From ed1e21d32ab42f2eadc522255b24c2ddadc09b6d Mon Sep 17 00:00:00 2001 From: Zanthoxylum Date: Mon, 29 Jun 2026 01:17:20 +0800 Subject: [PATCH 1/5] feat: update interfaces with ATAT --- interfaces/ATAT_interface/Readme.md | 187 +++++ interfaces/ATAT_interface/abacus.wrap | 11 + .../examples/CaO-MgO_maps/0/INPUT | 9 + .../examples/CaO-MgO_maps/0/KPT | 4 + .../examples/CaO-MgO_maps/0/STRU | 28 + .../examples/CaO-MgO_maps/0/energy | 1 + .../examples/CaO-MgO_maps/0/log.out | 243 ++++++ .../examples/CaO-MgO_maps/0/str.out | 8 + .../examples/CaO-MgO_maps/0/str_relax.out | 8 + .../examples/CaO-MgO_maps/1/INPUT | 9 + .../examples/CaO-MgO_maps/1/KPT | 4 + .../examples/CaO-MgO_maps/1/STRU | 28 + .../examples/CaO-MgO_maps/1/energy | 1 + .../examples/CaO-MgO_maps/1/log.out | 154 ++++ .../examples/CaO-MgO_maps/1/str.out | 8 + .../examples/CaO-MgO_maps/1/str_relax.out | 8 + .../examples/CaO-MgO_maps/11/INPUT | 9 + .../examples/CaO-MgO_maps/11/KPT | 4 + .../examples/CaO-MgO_maps/11/STRU | 40 + 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--- /dev/null +++ b/interfaces/ATAT_interface/Readme.md @@ -0,0 +1,187 @@ +# ATAT-ABACUS Interface + +## Introduction + +`runstruct_abacus` is a lightweight interface script connecting **ATAT (Alloy Theoretic Automated Toolkit)** with **ABACUS** (Atomic-orbital Based Ab-initio Computation at UStc). It automatically converts ATAT's `str.out` structure files into ABACUS `INPUT`/`STRU` input files, runs the DFT calculation, and extracts results back into ATAT-compatible formats (`energy`, `str_relax.out`). + +### Key Features + +- **Seamless ATAT Integration**: Works within ATAT's multi-directory enumeration workflow (`1/`, `2/`, `3/`...) +- **Template-Based Input**: Uses `abacus.wrap` as a template—nearly a native ABACUS `INPUT` file with minimal script-specific annotations +- **Automatic File Discovery**: Searches `abacus.wrap` upward through parent directories (`./` → `../` → `../../`...) +- **Smart Pseudopotential/Orbital Matching**: Auto-detects files in `pseudo_dir`/`orbital_dir` by element prefix; explicit override available for ambiguous cases +- **Flexible Execution Modes**: Supports full pipeline, input-only generation, and post-calculation extraction +- **Parallel Ready**: Accepts `mpirun`/`srun` prefixes for HPC environments + +--- + +## Installation + +No installation is required. Simply place `runstruct_abacus` in your `$PATH` (or in the same directory as other ATAT `runstruct_*` scripts) and ensure it is executable: + +```bash +chmod +x runstruct_abacus +``` + +### Dependencies + +- ATAT toolkit (`cellcvrt`, `kmesh` etc.) must be in `$PATH` +- ABACUS executable path must be set in `~/.abacus.rc` + +--- + +## Configuration + +### `~/.abacus.rc` + +Create this file in your home directory to tell the interface where ABACUS lives: + +```bash +#!/bin/bash +ABACUSCMD="abacus" # or "mpirun -np 4 abacus" +``` + +The script will auto-generate a template if this file does not exist. + +--- + +## Template File: `abacus.wrap` + +`abacus.wrap` is **almost** a standard ABACUS `INPUT` file. The script copies nearly every line verbatim into `INPUT`, except for `species` lines which are consumed by the script to build the `STRU` file. + +### Minimal Example + +```bash +INPUT_PARAMETERS +calculation vc-relax +ecutwfc 50 +basis_type lcao +kspacing 0.15 +pseudo_dir /path/to/pseudopotentials +orbital_dir /path/to/numerical_orbitals + +species Al 26.982 Al_ONCV_PBE-1.0.upf Al_gga_7au_60Ry_2s2p1d.orb +species Fe 55.845 Fe_ONCV_PBE-1.0.upf Fe_gga_8au_100Ry_2s2p2d1f.orb +``` + +### `species` Syntax + +```bash +species [] +``` + +| Field | Description | +| ---------- | ------------------------------------------------------------ | +| `Element` | Chemical symbol (e.g., `Al`, `Fe`) | +| `Mass` | Atomic mass. Use `-` to look up from the built-in table | +| `PP_File` | Pseudopotential filename. Use `-` to auto-search in `pseudo_dir` | +| `Orb_File` | Numerical orbital filename (required for LCAO). Use `-` to auto-search in `orbital_dir` | + +If auto-search finds **zero** or **more than one** match for an element, the script aborts and prints a helpful message asking you to add an explicit `species` line. + +--- + +## Command Line Options + +```bash +runstruct_abacus [-w file] [-nr] [-ex] [-clean] [cmdprefix] +``` + +### Execution Modes + +| Command | Behavior | +| ------------------------- | ------------------------------------------------------------ | +| `runstruct_abacus` | **Full pipeline**: Generate `INPUT` + `STRU` → Run ABACUS → Extract `energy`, `str_relax.out` | +| `runstruct_abacus -nr` | **No-Run**: Generate `INPUT` + `STRU` only. Useful for manual inspection or external job schedulers. | +| `runstruct_abacus -ex` | **Extract-Only**: Skip generation and execution. Extract results from existing `OUT.suffix/` directory. | +| `runstruct_abacus -clean` | **Cleanup**: Delete all output files (`OUT.*/`, `running_*.log`, `energy`, `str_relax.out`) and exit. | + +### `cmdprefix`: Running in Parallel + +The optional `cmdprefix` argument lets you prepend any launch command—most commonly MPI wrappers: + +```bash +# Run with 4 MPI ranks +runstruct_abacus "mpirun -np 4" + +# Run with srun (SLURM) +runstruct_abacus "srun -n 8" + +# Run on a specific node (similar to Abinit's node-prefix syntax) +runstruct_abacus "ssh node02 mpirun -np 16" +``` + +The prefix is inserted directly before `$ABACUSCMD`: + +```bash +$CMDPREFIX $ABACUSCMD > log.out 2>&1 +``` + +### `-w`: Custom Wrap File + +```bash +runstruct_abacus -w my_custom.wrap +``` + +If the specified file is not found in the current directory, the script searches upward (`../`, `../../`, `../../../`) exactly like the default `abacus.wrap`. + +--- + +## Workflow Example + +### Standard ATAT Workflow + +```bash +# Inside a numbered ATAT subdirectory, e.g., 1/, 2/, ... +cd 1/ + +# 1. Generate inputs and run +runstruct_abacus + +# 2. Or generate only, then submit to cluster manually +runstruct_abacus -nr +# ... user submits job via qsub/sbatch ... +runstruct_abacus -ex # extract after job finishes + +# 3. Clean and restart if needed +runstruct_abacus -clean +runstruct_abacus +``` + +### Output Files + +| File | Description | +| --------------- | ------------------------------------------------------- | +| `INPUT` | ABACUS control parameters (filtered from `abacus.wrap`) | +| `STRU` | ABACUS structure file (lattice, species, coordinates) | +| `energy` | Final total energy in **eV** (ATAT standard unit) | +| `str_relax.out` | Relaxed structure in ATAT `str.out` format | +| `log.out` | Raw ABACUS stdout/stderr | + +--- + +## File Search Hierarchy + +Both `abacus.wrap` and `str.out` follow ATAT's upward-search convention: + +| File | Search Order | +| ------------- | -------------------------------------- | +| `abacus.wrap` | `./` → `../` → `../../` → `../../../` | +| `str.out` | `str_hint.out` (preferred) → `str.out` | + +This allows a single `abacus.wrap` (and optionally a shared `~/.abacus.rc`) to serve an entire ATAT enumeration tree. + +--- + +## Authors + +- Shengjun Chen (陈胜君) @ Peking University + +## License + +[Fill in according to your project license] + +## Contact + +For issues related to the ABACUS engine itself, please visit: +- GitHub: [deepmodeling/abacus-develop](https://github.com/deepmodeling/abacus-develop) \ No newline at end of file diff --git a/interfaces/ATAT_interface/abacus.wrap b/interfaces/ATAT_interface/abacus.wrap new file mode 100644 index 00000000000..f852926df44 --- /dev/null +++ b/interfaces/ATAT_interface/abacus.wrap @@ -0,0 +1,11 @@ +# ========== ABACUS INPUT ========== +INPUT_PARAMETERS +suffix CaOMgO +calculation cell-relax +ecutwfc 100 +basis_type lcao +kspacing 0.5 +scf_nmax 100 +# ... other parameters ... +pseudo_dir /path/to/ABACUS-pot/apns-pseudopotentials-v1 +orbital_dir /path/to/ABACUS-pot/apns-orbitals-efficiency-v1 \ No newline at end of file diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/0/INPUT b/interfaces/ATAT_interface/examples/CaO-MgO_maps/0/INPUT new file mode 100644 index 00000000000..b2e869024c5 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/0/INPUT @@ -0,0 +1,9 @@ +INPUT_PARAMETERS +suffix CaOMgO +calculation cell-relax +ecutwfc 100 +basis_type lcao +kspacing 0.5 +scf_nmax 100 +pseudo_dir /home/chenshengjun/ABACUS-pot/apns-pseudopotentials-v1 +orbital_dir /home/chenshengjun/ABACUS-pot/apns-orbitals-efficiency-v1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/0/KPT b/interfaces/ATAT_interface/examples/CaO-MgO_maps/0/KPT new file mode 100644 index 00000000000..8f50366e679 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/0/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +3 3 3 0 0 0 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/0/STRU b/interfaces/ATAT_interface/examples/CaO-MgO_maps/0/STRU new file mode 100644 index 00000000000..1a5408d306c --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/0/STRU @@ -0,0 +1,28 @@ +ATOMIC_SPECIES +Ca 40.078 Ca.upf +O 15.999 O.upf + +NUMERICAL_ORBITAL +Ca_gga_10au_100Ry_4s2p1d.orb +O_gga_6au_100Ry_2s2p1d.orb + +LATTICE_CONSTANT +1.889726 + +LATTICE_VECTORS +2.097000000 0.000000000 2.097000000 +2.097000000 2.097000000 0.000000000 +0.000000000 2.097000000 2.097000000 + +ATOMIC_POSITIONS +Direct + +Ca +0.0 +1 +1.000000000 1.000000000 1.000000000 1 1 1 + +O +0.0 +1 +0.500000000 0.500000000 0.500000000 1 1 1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/0/energy b/interfaces/ATAT_interface/examples/CaO-MgO_maps/0/energy new file mode 100644 index 00000000000..e261665fd63 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/0/energy @@ -0,0 +1 @@ +-1506.8983242649715066 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/0/log.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/0/log.out new file mode 100644 index 00000000000..30d68c94813 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/0/log.out @@ -0,0 +1,243 @@ + + ABACUS v3.11.0-beta.4 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: unknown + + Fri Jun 26 12:42:52 2026 + MAKE THE DIR : OUT.CaOMgO/ + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz (x2) + WARNING: some of potential function is set to zero cause of less than 1e-30. + WARNING: some of potential function is set to zero cause of less than 1e-30. + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + Warning: the number of valence electrons in pseudopotential > 2 for Ca: [Ar] 4s2 + Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. + If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + UNIFORM GRID DIM : 36 * 36 * 36 + UNIFORM GRID DIM(BIG): 18 * 18 * 18 + DONE(0.485163 SEC) : SYMMETRY + DONE(0.485387 SEC) : SETUP UNITCELL + DONE(0.629487 SEC) : INIT K-POINTS + ---------------------------------------------------------------- + Cell relaxation calculations + ---------------------------------------------------------------- + SPIN KPOINTS PROCESSES THREADS/PROC THREADS/TOTAL + 1 4 24 1 24 + ---------------------------------------------------------------- + Use Systematically Improvable Atomic bases + ---------------------------------------------------------------- + TOTAL NBASE 28 + ELEMENT ORBITALS NBASE NATOM + Ca 4s2p1d-10au 15 1 + O 2s2p1d-6au 13 1 + ---------------------------------------------------------------- + Initial plane wave basis and FFT box + ---------------------------------------------------------------- + DONE(0.634837 SEC) : INIT PLANEWAVE + START CHARGE : ATOMIC + DONE(1.22017 SEC) : CHARGE + DONE(1.22635 SEC) : POTENTIALS + + ================================================================ + RELAX STEP: 1 (CELL_CHANGE# 1 IONS_CHANGE# 1) + ================================================================ + DONE(1.29716 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -1.50147648e+03 0.00000000e+00 1.2065e-01 1.46 + GE2 -1.50260935e+03 -1.13287459e+00 1.2471e-01 1.41 + GE3 -1.50450108e+03 -1.89172560e+00 1.4485e-02 1.38 + GE4 -1.50449773e+03 3.35417702e-03 7.7438e-03 1.39 + GE5 -1.50450291e+03 -5.18174947e-03 1.1076e-03 1.38 + GE6 -1.50450296e+03 -4.90215812e-05 2.0225e-04 1.39 + GE7 -1.50450296e+03 -3.21725686e-06 1.9605e-05 1.39 + GE8 -1.50450296e+03 -2.57519064e-08 4.0467e-07 1.39 + GE9 -1.50450296e+03 -5.41376073e-12 2.3065e-08 1.40 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 1159.2298415902 -0.0000000000 0.0000000000 + 0.0000000000 1159.2298415902 -0.0000000000 + 0.0000000000 0.0000000000 1159.2298415902 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 1159.229842 kbar + ETOT DIFF (eV) : 0.000000 + LARGEST GRAD (eV/Angstrom) : 0.000000 + DONE(14.739961 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 2 (CELL_CHANGE# 2 IONS_CHANGE# 1) + ================================================================ + DONE(14.747293 SEC) : LOCAL POTENTIAL + DONE(14.795469 SEC) : SYMMETRY + DONE(14.796036 SEC) : INIT K-POINTS + DONE(14.835697 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -1.50549747e+03 0.00000000e+00 2.5898e-02 0.30 + GE2 -1.50555690e+03 -5.94298816e-02 3.2395e-02 0.27 + GE3 -1.50559167e+03 -3.47693896e-02 9.8427e-03 0.27 + GE4 -1.50559682e+03 -5.14905955e-03 1.4127e-03 0.27 + GE5 -1.50559698e+03 -1.61099960e-04 2.2280e-04 0.27 + GE6 -1.50559698e+03 -2.76379620e-06 2.4159e-05 0.27 + GE7 -1.50559698e+03 -1.90815731e-08 2.8074e-06 0.27 + GE8 -1.50559698e+03 -5.82365976e-10 5.3404e-08 0.28 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -182.1461681507 -0.0000000000 0.0000000000 + 0.0000000000 -182.1461681507 0.0000000000 + 0.0000000000 -0.0000000000 -182.1461681507 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -182.146168 kbar + ETOT DIFF (eV) : -1.094022 + LARGEST GRAD (eV/Angstrom) : 0.000000 + DONE(17.297426 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 3 (CELL_CHANGE# 3 IONS_CHANGE# 1) + ================================================================ + DONE(17.304904 SEC) : LOCAL POTENTIAL + DONE(17.353121 SEC) : SYMMETRY + DONE(17.353677 SEC) : INIT K-POINTS + DONE(17.402847 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -1.50635452e+03 0.00000000e+00 5.1308e-02 0.64 + GE2 -1.50669399e+03 -3.39469732e-01 5.7631e-02 0.59 + GE3 -1.50687586e+03 -1.81866952e-01 1.2576e-02 0.59 + GE4 -1.50689506e+03 -1.92058519e-02 1.8090e-03 0.59 + GE5 -1.50689534e+03 -2.77145511e-04 1.8348e-04 0.59 + GE6 -1.50689534e+03 -1.69794272e-06 2.3742e-05 0.59 + GE7 -1.50689534e+03 -5.87611523e-08 2.6934e-06 0.59 + GE8 -1.50689534e+03 -3.38166697e-10 3.7499e-08 0.59 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -18.3832328066 0.0000000000 -0.0000000000 + 0.0000000000 -18.3832328066 0.0000000000 + 0.0000000000 -0.0000000000 -18.3832328066 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -18.383233 kbar + ETOT DIFF (eV) : -1.298358 + LARGEST GRAD (eV/Angstrom) : 0.000000 + DONE(22.623769 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 4 (CELL_CHANGE# 4 IONS_CHANGE# 1) + ================================================================ + DONE(22.631179 SEC) : LOCAL POTENTIAL + DONE(22.679352 SEC) : SYMMETRY + DONE(22.679914 SEC) : INIT K-POINTS + DONE(22.730506 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -1.50676833e+03 0.00000000e+00 2.3794e-02 0.65 + GE2 -1.50682166e+03 -5.33321379e-02 2.9985e-02 0.59 + GE3 -1.50689445e+03 -7.27835028e-02 4.0145e-03 0.59 + GE4 -1.50689533e+03 -8.84779140e-04 3.3373e-04 0.59 + GE5 -1.50689534e+03 -7.87347431e-06 1.3303e-04 0.59 + GE6 -1.50689534e+03 -1.79114641e-06 1.5129e-05 0.59 + GE7 -1.50689534e+03 -1.17192452e-08 1.0092e-06 0.58 + GE8 -1.50689534e+03 -7.90795764e-11 2.2650e-08 0.60 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -18.3831938899 0.0000000000 0.0000000000 + 0.0000000000 -18.3831938899 0.0000000000 + 0.0000000000 0.0000000000 -18.3831938899 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -18.383194 kbar + ETOT DIFF (eV) : -0.000000 + LARGEST GRAD (eV/Angstrom) : 0.000000 + DONE(27.970944 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 5 (CELL_CHANGE# 5 IONS_CHANGE# 1) + ================================================================ + DONE(27.978311 SEC) : LOCAL POTENTIAL + DONE(28.026519 SEC) : SYMMETRY + DONE(28.027085 SEC) : INIT K-POINTS + DONE(28.079292 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -1.50689805e+03 0.00000000e+00 6.7016e-04 0.68 + GE2 -1.50689809e+03 -3.76376641e-05 6.3829e-04 0.62 + GE3 -1.50689812e+03 -3.00056275e-05 1.2348e-04 0.62 + GE4 -1.50689812e+03 -1.06503793e-06 8.7338e-06 0.62 + GE5 -1.50689812e+03 -9.55915466e-10 1.7680e-06 0.63 + GE6 -1.50689812e+03 -4.73704064e-11 4.1649e-08 0.63 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 4.6971543556 0.0000000000 -0.0000000000 + -0.0000000000 4.6971543556 0.0000000000 + -0.0000000000 0.0000000000 4.6971543556 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 4.697154 kbar + ETOT DIFF (eV) : -0.002783 + LARGEST GRAD (eV/Angstrom) : 0.000000 + DONE(32.351390 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 6 (CELL_CHANGE# 6 IONS_CHANGE# 1) + ================================================================ + DONE(32.358844 SEC) : LOCAL POTENTIAL + DONE(32.407106 SEC) : SYMMETRY + DONE(32.407671 SEC) : INIT K-POINTS + DONE(32.458651 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -1.50689823e+03 0.00000000e+00 7.9576e-04 0.67 + GE2 -1.50689828e+03 -5.24813022e-05 7.5623e-04 0.61 + GE3 -1.50689832e+03 -4.21540913e-05 1.4688e-04 0.62 + GE4 -1.50689832e+03 -1.46930220e-06 1.0172e-05 0.61 + GE5 -1.50689832e+03 -1.18252002e-09 2.1491e-06 0.61 + GE6 -1.50689832e+03 -7.77261362e-11 4.7796e-08 0.62 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 0.0256495043 -0.0000000000 0.0000000000 + 0.0000000000 0.0256495043 0.0000000000 + -0.0000000000 0.0000000000 0.0256495043 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.025650 kbar + ETOT DIFF (eV) : -0.000201 + LARGEST GRAD (eV/Angstrom) : 0.000000 + + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Geometry relaxation thresholds are reached within 5 steps. + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + TIME STATISTICS +-------------------------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +-------------------------------------------------------------------- + total 36.68 65 0.56 100.00 + Driver atomic_world 36.68 1 36.68 100.00 + ESolver_KS_LCAO before_all_runners 1.19 1 1.19 3.24 + Relax_Driver relax_driver 35.45 1 35.45 96.65 + ESolver_KS runner 32.54 6 5.42 88.70 + ESolver_KS_LCAO before_scf 0.59 6 0.10 1.60 + HSolverLCAO solve 31.43 45 0.70 85.68 + HamiltLCAO updateHk 22.40 180 0.12 61.08 + OperatorLCAO init 22.40 900 0.02 61.08 + Veff contributeHR 22.17 45 0.49 60.45 + Gint cal_gint_vl 22.17 45 0.49 60.45 + Gint hr_gint_to_hR 4.25 45 0.09 11.58 + HSolverLCAO hamiltSolvePsiK 0.87 180 0.00 2.37 + DiagoElpa elpa_solve 0.51 180 0.00 1.38 + LCAO_domain dm2rho 8.08 45 0.18 22.04 + Gint cal_gint_rho 7.26 45 0.16 19.79 + ESolver_KS_LCAO cal_force 2.90 6 0.48 7.89 + Force_Stress_LCAO getForceStress 2.89 6 0.48 7.89 + Gint cal_gint_fvl 1.80 6 0.30 4.92 +-------------------------------------------------------------------- + + + START Time : Fri Jun 26 12:42:52 2026 + FINISH Time : Fri Jun 26 12:43:28 2026 + TOTAL Time : 36 + SEE INFORMATION IN : OUT.CaOMgO/ diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/0/str.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/0/str.out new file mode 100644 index 00000000000..5395b4ea3b9 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/0/str.out @@ -0,0 +1,8 @@ +4.194000 0.000000 0.000000 +0.000000 4.194000 0.000000 +0.000000 0.000000 4.194000 +0.500000 -0.000000 0.500000 +0.500000 0.500000 0.000000 +0.000000 0.500000 0.500000 +1.000000 1.000000 1.000000 Ca +0.500000 0.500000 0.500000 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/0/str_relax.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/0/str_relax.out new file mode 100644 index 00000000000..898b43aed31 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/0/str_relax.out @@ -0,0 +1,8 @@ +2.41546635 -0 2.41546635 +2.41546635 2.41546635 -0 +0 2.41546635 2.41546635 +1 0 0 +0 1 0 +0 0 1 +0 0 0 Ca +0.5 0.5 0.5 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/1/INPUT b/interfaces/ATAT_interface/examples/CaO-MgO_maps/1/INPUT new file mode 100644 index 00000000000..b2e869024c5 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/1/INPUT @@ -0,0 +1,9 @@ +INPUT_PARAMETERS +suffix CaOMgO +calculation cell-relax +ecutwfc 100 +basis_type lcao +kspacing 0.5 +scf_nmax 100 +pseudo_dir /home/chenshengjun/ABACUS-pot/apns-pseudopotentials-v1 +orbital_dir /home/chenshengjun/ABACUS-pot/apns-orbitals-efficiency-v1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/1/KPT b/interfaces/ATAT_interface/examples/CaO-MgO_maps/1/KPT new file mode 100644 index 00000000000..8f50366e679 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/1/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +3 3 3 0 0 0 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/1/STRU b/interfaces/ATAT_interface/examples/CaO-MgO_maps/1/STRU new file mode 100644 index 00000000000..03a92e068c4 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/1/STRU @@ -0,0 +1,28 @@ +ATOMIC_SPECIES +Mg 24.305 Mg.PD04.PBE.UPF +O 15.999 O.upf + +NUMERICAL_ORBITAL +Mg_gga_9au_100Ry_2s1p.orb +O_gga_6au_100Ry_2s2p1d.orb + +LATTICE_CONSTANT +1.889726 + +LATTICE_VECTORS +2.097000000 0.000000000 2.097000000 +2.097000000 2.097000000 0.000000000 +0.000000000 2.097000000 2.097000000 + +ATOMIC_POSITIONS +Direct + +Mg +0.0 +1 +1.000000000 1.000000000 1.000000000 1 1 1 + +O +0.0 +1 +0.500000000 0.500000000 0.500000000 1 1 1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/1/energy b/interfaces/ATAT_interface/examples/CaO-MgO_maps/1/energy new file mode 100644 index 00000000000..35a121d932e --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/1/energy @@ -0,0 +1 @@ +-480.0923351990859942 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/1/log.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/1/log.out new file mode 100644 index 00000000000..3862d6a38a3 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/1/log.out @@ -0,0 +1,154 @@ + + ABACUS v3.11.0-beta.4 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: unknown + + Fri Jun 26 12:44:09 2026 + MAKE THE DIR : OUT.CaOMgO/ + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz (x2) + WARNING: some of potential function is set to zero cause of less than 1e-30. + WARNING: some of potential function is set to zero cause of less than 1e-30. + UNIFORM GRID DIM : 36 * 36 * 36 + UNIFORM GRID DIM(BIG): 18 * 18 * 18 + DONE(0.197412 SEC) : SYMMETRY + DONE(0.197529 SEC) : SETUP UNITCELL + DONE(0.338119 SEC) : INIT K-POINTS + ---------------------------------------------------------------- + Cell relaxation calculations + ---------------------------------------------------------------- + SPIN KPOINTS PROCESSES THREADS/PROC THREADS/TOTAL + 1 4 24 1 24 + ---------------------------------------------------------------- + Use Systematically Improvable Atomic bases + ---------------------------------------------------------------- + TOTAL NBASE 18 + ELEMENT ORBITALS NBASE NATOM + Mg 2s1p-9au 5 1 + O 2s2p1d-6au 13 1 + ---------------------------------------------------------------- + Initial plane wave basis and FFT box + ---------------------------------------------------------------- + DONE(0.341056 SEC) : INIT PLANEWAVE + START CHARGE : ATOMIC + DONE(0.578163 SEC) : CHARGE + DONE(0.584501 SEC) : POTENTIALS + + ================================================================ + RELAX STEP: 1 (CELL_CHANGE# 1 IONS_CHANGE# 1) + ================================================================ + DONE(0.637705 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -4.77784726e+02 0.00000000e+00 2.3262e-01 0.55 + GE2 -4.79454774e+02 -1.67004829e+00 1.6968e-01 0.56 + GE3 -4.80056496e+02 -6.01722546e-01 3.1946e-02 0.52 + GE4 -4.80064166e+02 -7.66980394e-03 2.0507e-03 0.53 + GE5 -4.80064172e+02 -5.74934555e-06 2.6287e-04 0.52 + GE6 -4.80064172e+02 -2.67023114e-07 2.4440e-05 0.53 + GE7 -4.80064172e+02 -2.68242177e-09 1.3535e-06 0.53 + GE8 -4.80064172e+02 -5.91646709e-11 1.9177e-07 0.52 + GE9 -4.80064172e+02 -4.83371494e-13 6.2283e-09 0.58 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 92.0528086193 0.0000000000 0.0000000000 + 0.0000000000 92.0528086193 0.0000000000 + 0.0000000000 0.0000000000 92.0528086193 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 92.052809 kbar + ETOT DIFF (eV) : 0.000000 + LARGEST GRAD (eV/Angstrom) : 0.000000 + DONE(5.963216 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 2 (CELL_CHANGE# 2 IONS_CHANGE# 1) + ================================================================ + DONE(5.969863 SEC) : LOCAL POTENTIAL + DONE(6.016987 SEC) : SYMMETRY + DONE(6.017272 SEC) : INIT K-POINTS + DONE(6.073810 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -4.80086952e+02 0.00000000e+00 3.6331e-03 0.50 + GE2 -4.80086966e+02 -1.43553097e-05 8.5542e-04 0.46 + GE3 -4.80086966e+02 -6.28268866e-08 1.8543e-04 0.46 + GE4 -4.80086967e+02 -1.08504072e-06 2.8394e-05 0.47 + GE5 -4.80086967e+02 -1.71819231e-09 9.6991e-07 0.46 + GE6 -4.80086967e+02 4.83371494e-13 1.2194e-07 0.46 + GE7 -4.80086967e+02 -2.90022896e-13 1.4706e-08 0.47 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -34.9536570974 0.0000000000 -0.0000000000 + -0.0000000000 -34.9536570974 -0.0000000000 + 0.0000000000 -0.0000000000 -34.9536570974 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -34.953657 kbar + ETOT DIFF (eV) : -0.022795 + LARGEST GRAD (eV/Angstrom) : 0.000000 + DONE(9.778753 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 3 (CELL_CHANGE# 3 IONS_CHANGE# 1) + ================================================================ + DONE(9.785539 SEC) : LOCAL POTENTIAL + DONE(9.832752 SEC) : SYMMETRY + DONE(9.833043 SEC) : INIT K-POINTS + DONE(9.889964 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -4.80092302e+02 0.00000000e+00 4.7983e-03 0.52 + GE2 -4.80092329e+02 -2.66690662e-05 1.1767e-03 0.48 + GE3 -4.80092329e+02 1.17911902e-07 4.6208e-04 0.50 + GE4 -4.80092335e+02 -6.30701569e-06 3.6290e-05 0.51 + GE5 -4.80092335e+02 -2.32869051e-09 1.5403e-06 0.50 + GE6 -4.80092335e+02 -2.24284373e-11 9.3534e-08 0.51 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 0.1131552098 0.0000000000 -0.0000000000 + 0.0000000000 0.1131552098 -0.0000000000 + -0.0000000000 0.0000000000 0.1131552098 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.113155 kbar + ETOT DIFF (eV) : -0.005368 + LARGEST GRAD (eV/Angstrom) : 0.000000 + + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Geometry relaxation thresholds are reached within 2 steps. + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + TIME STATISTICS +-------------------------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +-------------------------------------------------------------------- + total 13.33 35 0.38 100.00 + Driver atomic_world 13.33 1 13.33 100.00 + ESolver_KS_LCAO before_all_runners 0.55 1 0.55 4.09 + Symmetry analy_sys 0.14 3 0.05 1.07 + Relax_Driver relax_driver 12.74 1 12.74 95.60 + ESolver_KS runner 11.45 3 3.82 85.90 + ESolver_KS_LCAO before_scf 0.27 3 0.09 2.05 + HSolverLCAO solve 10.94 22 0.50 82.09 + HamiltLCAO updateHk 6.74 88 0.08 50.57 + OperatorLCAO init 6.74 440 0.02 50.57 + Veff contributeHR 6.70 22 0.30 50.25 + Gint cal_gint_vl 6.70 22 0.30 50.25 + Gint hr_gint_to_hR 1.36 22 0.06 10.24 + HSolverLCAO hamiltSolvePsiK 0.34 88 0.00 2.56 + DiagoElpa elpa_solve 0.22 88 0.00 1.62 + LCAO_domain dm2rho 3.83 22 0.17 28.75 + Gint cal_gint_rho 3.18 22 0.14 23.86 + ESolver_KS_LCAO cal_force 1.29 3 0.43 9.66 + Force_Stress_LCAO getForceStress 1.29 3 0.43 9.66 + Gint cal_gint_fvl 0.83 3 0.28 6.20 +-------------------------------------------------------------------- + + + START Time : Fri Jun 26 12:44:09 2026 + FINISH Time : Fri Jun 26 12:44:22 2026 + TOTAL Time : 13 + SEE INFORMATION IN : OUT.CaOMgO/ diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/1/str.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/1/str.out new file mode 100644 index 00000000000..bc60150c67c --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/1/str.out @@ -0,0 +1,8 @@ +4.194000 0.000000 0.000000 +0.000000 4.194000 0.000000 +0.000000 0.000000 4.194000 +0.500000 -0.000000 0.500000 +0.500000 0.500000 0.000000 +0.000000 0.500000 0.500000 +1.000000 1.000000 1.000000 Mg +0.500000 0.500000 0.500000 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/1/str_relax.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/1/str_relax.out new file mode 100644 index 00000000000..63fe4d25d3f --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/1/str_relax.out @@ -0,0 +1,8 @@ +2.13516086 0 2.13516086 +2.13516086 2.13516086 0 +-0 2.13516086 2.13516086 +1 0 0 +0 1 0 +0 0 1 +0 0 0 Mg +0.5 0.5 0.5 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/11/INPUT b/interfaces/ATAT_interface/examples/CaO-MgO_maps/11/INPUT new file mode 100644 index 00000000000..b2e869024c5 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/11/INPUT @@ -0,0 +1,9 @@ +INPUT_PARAMETERS +suffix CaOMgO +calculation cell-relax +ecutwfc 100 +basis_type lcao +kspacing 0.5 +scf_nmax 100 +pseudo_dir /home/chenshengjun/ABACUS-pot/apns-pseudopotentials-v1 +orbital_dir /home/chenshengjun/ABACUS-pot/apns-orbitals-efficiency-v1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/11/KPT b/interfaces/ATAT_interface/examples/CaO-MgO_maps/11/KPT new file mode 100644 index 00000000000..8f50366e679 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/11/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +3 3 3 0 0 0 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/11/STRU b/interfaces/ATAT_interface/examples/CaO-MgO_maps/11/STRU new file mode 100644 index 00000000000..5032c593c49 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/11/STRU @@ -0,0 +1,40 @@ +ATOMIC_SPECIES +Ca 40.078 Ca.upf +Mg 24.305 Mg.PD04.PBE.UPF +O 15.999 O.upf + +NUMERICAL_ORBITAL +Ca_gga_10au_100Ry_4s2p1d.orb +Mg_gga_9au_100Ry_2s1p.orb +O_gga_6au_100Ry_2s2p1d.orb + +LATTICE_CONSTANT +1.889726 + +LATTICE_VECTORS +-6.291000000 4.194000000 6.291000000 +-4.194000000 6.291000000 6.291000000 +-6.291000000 6.291000000 4.194000000 + +ATOMIC_POSITIONS +Direct + +Ca +0.0 +2 +1.000000000 1.000000000 1.000000000 1 1 1 +0.750000000 0.750000000 0.750000000 1 1 1 + +Mg +0.0 +2 +0.500000000 0.500000000 0.500000000 1 1 1 +0.250000000 0.250000000 0.250000000 1 1 1 + +O +0.0 +4 +0.125000000 0.125000000 0.125000000 1 1 1 +0.875000000 0.875000000 0.875000000 1 1 1 +0.625000000 0.625000000 0.625000000 1 1 1 +0.375000000 0.375000000 0.375000000 1 1 1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/11/energy b/interfaces/ATAT_interface/examples/CaO-MgO_maps/11/energy new file mode 100644 index 00000000000..c96a21aca10 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/11/energy @@ -0,0 +1 @@ +-3973.5289026770151395 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/11/log.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/11/log.out new file mode 100644 index 00000000000..69337a6ec0d --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/11/log.out @@ -0,0 +1,631 @@ + + ABACUS v3.11.0-beta.4 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: unknown + + Fri Jun 26 13:20:19 2026 + MAKE THE DIR : OUT.CaOMgO/ + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz (x2) + WARNING: some of potential function is set to zero cause of less than 1e-30. + WARNING: some of potential function is set to zero cause of less than 1e-30. + WARNING: some of potential function is set to zero cause of less than 1e-30. + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + Warning: the number of valence electrons in pseudopotential > 2 for Ca: [Ar] 4s2 + Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. + If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + UNIFORM GRID DIM : 120 * 120 * 120 + UNIFORM GRID DIM(BIG): 24 * 24 * 24 + DONE(0.2254 SEC) : SYMMETRY + DONE(0.225446 SEC) : SETUP UNITCELL + DONE(0.367038 SEC) : INIT K-POINTS + ---------------------------------------------------------------- + Cell relaxation calculations + ---------------------------------------------------------------- + SPIN KPOINTS PROCESSES THREADS/PROC THREADS/TOTAL + 1 6 24 1 24 + ---------------------------------------------------------------- + Use Systematically Improvable Atomic bases + ---------------------------------------------------------------- + TOTAL NBASE 92 + ELEMENT ORBITALS NBASE NATOM + Ca 4s2p1d-10au 15 2 + Mg 2s1p-9au 5 2 + O 2s2p1d-6au 13 4 + ---------------------------------------------------------------- + Initial plane wave basis and FFT box + ---------------------------------------------------------------- + DONE(0.410691 SEC) : INIT PLANEWAVE + START CHARGE : ATOMIC + DONE(1.08217 SEC) : CHARGE + DONE(1.14193 SEC) : POTENTIALS + + ================================================================ + RELAX STEP: 1 (CELL_CHANGE# 1 IONS_CHANGE# 1) + ================================================================ + DONE(1.75686 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.95973809e+03 0.00000000e+00 1.5521e-01 5.14 + GE2 -3.96467885e+03 -4.94076452e+00 1.3716e-01 4.96 + GE3 -3.96951686e+03 -4.83800856e+00 2.0898e-02 4.97 + GE4 -3.96953930e+03 -2.24376739e-02 1.4691e-02 5.01 + GE5 -3.96955860e+03 -1.93011206e-02 4.7315e-03 4.98 + GE6 -3.96956298e+03 -4.38055218e-03 1.1516e-03 4.98 + GE7 -3.96956298e+03 1.34682843e-06 6.3616e-04 4.98 + GE8 -3.96956303e+03 -5.61014745e-05 2.4856e-04 4.96 + GE9 -3.96956304e+03 -8.15796434e-06 7.5233e-05 4.98 + GE10 -3.96956304e+03 -5.04771317e-07 1.5733e-05 4.99 + GE11 -3.96956304e+03 -6.73448633e-08 2.6386e-06 4.96 + GE12 -3.96956304e+03 -6.27996245e-10 2.2414e-07 5.02 + GE13 -3.96956304e+03 3.86697195e-12 5.8035e-08 4.98 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 614.3921615653 9.5978220702 9.5978220702 + 9.5978220702 614.3921615653 -9.5978220702 + 9.5978220702 -9.5978220702 614.3921615653 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 614.392162 kbar + ETOT DIFF (eV) : 0.000000 + LARGEST GRAD (eV/Angstrom) : 2.037342 + DONE(73.029585 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 2 (CELL_CHANGE# 2 IONS_CHANGE# 1) + ================================================================ + DONE(73.138600 SEC) : LOCAL POTENTIAL + DONE(73.185924 SEC) : SYMMETRY + DONE(73.186216 SEC) : INIT K-POINTS + DONE(73.903945 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97244133e+03 0.00000000e+00 9.4495e-03 4.13 + GE2 -3.97247102e+03 -2.96861140e-02 5.3551e-03 4.04 + GE3 -3.97247737e+03 -6.34682344e-03 1.5448e-03 4.04 + GE4 -3.97247834e+03 -9.77243278e-04 9.1304e-04 4.03 + GE5 -3.97247834e+03 5.18246477e-06 5.3820e-04 4.02 + GE6 -3.97247827e+03 6.40753749e-05 2.8895e-04 4.02 + GE7 -3.97247830e+03 -2.43038468e-05 3.1621e-05 4.02 + GE8 -3.97247830e+03 -3.83766030e-08 1.2782e-05 4.02 + GE9 -3.97247830e+03 -4.57385442e-09 8.2642e-06 4.04 + GE10 -3.97247830e+03 -1.70958830e-08 7.0709e-07 4.05 + GE11 -3.97247830e+03 -1.39210990e-11 9.9421e-08 4.03 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 223.2018614653 1.9589347505 1.9589347505 + 1.9589347505 223.2018614653 -1.9589347505 + 1.9589347505 -1.9589347505 223.2018614653 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 223.201861 kbar + ETOT DIFF (eV) : -2.915255 + LARGEST GRAD (eV/Angstrom) : 0.964229 + DONE(124.379979 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 3 (CELL_CHANGE# 3 IONS_CHANGE# 1) + ================================================================ + DONE(124.489529 SEC) : LOCAL POTENTIAL + DONE(124.536886 SEC) : SYMMETRY + DONE(124.537215 SEC) : INIT K-POINTS + DONE(125.202687 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97325193e+03 0.00000000e+00 3.9199e-03 3.63 + GE2 -3.97325545e+03 -3.52465425e-03 2.2903e-03 3.49 + GE3 -3.97325823e+03 -2.77147408e-03 7.0398e-04 3.50 + GE4 -3.97325839e+03 -1.63423359e-04 3.0584e-04 3.50 + GE5 -3.97325839e+03 1.68580333e-06 1.5442e-04 3.51 + GE6 -3.97325839e+03 8.66499474e-07 7.0742e-05 3.50 + GE7 -3.97325839e+03 -1.68638337e-06 1.4865e-05 3.50 + GE8 -3.97325839e+03 -2.51616131e-08 3.9352e-06 3.50 + GE9 -3.97325839e+03 2.15390338e-09 3.1528e-06 3.51 + GE10 -3.97325839e+03 -2.94663263e-09 3.4909e-07 3.51 + GE11 -3.97325839e+03 5.41376073e-12 3.4038e-08 3.52 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 46.0683616092 -0.3333758816 -0.3333758816 + -0.3333758816 46.0683616092 0.3333758816 + -0.3333758816 0.3333758816 46.0683616092 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 46.068362 kbar + ETOT DIFF (eV) : -0.780091 + LARGEST GRAD (eV/Angstrom) : 0.469840 + DONE(169.359720 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 4 (CELL_CHANGE# 4 IONS_CHANGE# 1) + ================================================================ + DONE(169.469067 SEC) : LOCAL POTENTIAL + DONE(169.516372 SEC) : SYMMETRY + DONE(169.516696 SEC) : INIT K-POINTS + DONE(170.171190 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97331672e+03 0.00000000e+00 4.3148e-03 3.44 + GE2 -3.97332268e+03 -5.96332432e-03 3.0759e-03 3.38 + GE3 -3.97332444e+03 -1.75520089e-03 7.8383e-04 3.38 + GE4 -3.97332453e+03 -9.37232493e-05 4.8160e-04 3.34 + GE5 -3.97332453e+03 8.63272563e-06 2.9557e-04 3.36 + GE6 -3.97332451e+03 1.98097804e-05 1.6507e-04 3.36 + GE7 -3.97332451e+03 -7.98667836e-06 1.3938e-05 3.35 + GE8 -3.97332451e+03 1.15243498e-08 5.8219e-06 3.35 + GE9 -3.97332451e+03 5.37509101e-10 4.0916e-06 3.35 + GE10 -3.97332451e+03 -3.97292698e-09 4.7853e-07 3.35 + GE11 -3.97332451e+03 -1.46944934e-11 5.6875e-08 3.35 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 0.0294572841 -0.7791515737 -0.7791515737 + -0.7791515737 0.0294572841 0.7791515737 + -0.7791515737 0.7791515737 0.0294572841 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.029457 kbar + ETOT DIFF (eV) : -0.066125 + LARGEST GRAD (eV/Angstrom) : 0.449603 + DONE(212.436948 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 5 (CELL_CHANGE# 5 IONS_CHANGE# 1) + ================================================================ + DONE(212.546558 SEC) : LOCAL POTENTIAL + DONE(212.593934 SEC) : SYMMETRY + DONE(212.594254 SEC) : INIT K-POINTS + DONE(213.228706 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97319833e+03 0.00000000e+00 2.4262e-03 3.13 + GE2 -3.97319993e+03 -1.59590703e-03 1.7136e-03 3.03 + GE3 -3.97320052e+03 -5.92415531e-04 4.0146e-04 3.04 + GE4 -3.97320051e+03 7.02871572e-06 2.0533e-04 3.05 + GE5 -3.97320052e+03 -1.69390773e-06 1.3453e-04 3.04 + GE6 -3.97320051e+03 4.03466783e-06 7.2960e-05 3.05 + GE7 -3.97320051e+03 -1.50782208e-06 7.3859e-06 3.05 + GE8 -3.97320051e+03 1.18329342e-09 5.3276e-06 3.05 + GE9 -3.97320051e+03 -4.92497548e-09 1.1593e-06 3.07 + GE10 -3.97320051e+03 -5.48336623e-10 2.5267e-07 3.04 + GE11 -3.97320051e+03 2.32018317e-12 3.3039e-08 3.06 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -72.5440755120 -1.2411403424 -1.2411403424 + -1.2411403424 -72.5440755120 1.2411403424 + -1.2411403424 1.2411403424 -72.5440755120 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -72.544076 kbar + ETOT DIFF (eV) : 0.124000 + LARGEST GRAD (eV/Angstrom) : 0.436522 + DONE(251.764119 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 6 (CELL_CHANGE# 6 IONS_CHANGE# 1) + ================================================================ + DONE(251.873803 SEC) : LOCAL POTENTIAL + DONE(251.921157 SEC) : SYMMETRY + DONE(251.921489 SEC) : INIT K-POINTS + DONE(252.562316 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97332630e+03 0.00000000e+00 6.0655e-03 3.26 + GE2 -3.97333972e+03 -1.34217713e-02 4.6905e-03 3.16 + GE3 -3.97334289e+03 -3.17334775e-03 1.3238e-03 3.17 + GE4 -3.97334271e+03 1.81326998e-04 7.2829e-04 3.17 + GE5 -3.97334271e+03 2.74689502e-06 4.0802e-04 3.16 + GE6 -3.97334270e+03 1.45988794e-05 1.7134e-04 3.17 + GE7 -3.97334271e+03 -9.62571067e-06 1.5590e-05 3.17 + GE8 -3.97334271e+03 -7.90409067e-09 9.3761e-06 3.17 + GE9 -3.97334271e+03 -1.39009908e-08 2.7367e-06 3.17 + GE10 -3.97334271e+03 -2.96519409e-09 6.0010e-07 3.19 + GE11 -3.97334271e+03 -4.94972410e-11 6.3023e-08 3.16 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -43.8598906271 -1.2522308322 -1.2522308322 + -1.2522308322 -43.8598906271 1.2522308322 + -1.2522308322 1.2522308322 -43.8598906271 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -43.859891 kbar + ETOT DIFF (eV) : -0.142192 + LARGEST GRAD (eV/Angstrom) : 0.355257 + DONE(292.621454 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 7 (CELL_CHANGE# 7 IONS_CHANGE# 1) + ================================================================ + DONE(292.730974 SEC) : LOCAL POTENTIAL + DONE(292.778280 SEC) : SYMMETRY + DONE(292.778597 SEC) : INIT K-POINTS + DONE(293.438030 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97342949e+03 0.00000000e+00 7.9832e-04 3.51 + GE2 -3.97342962e+03 -1.38263764e-04 5.1019e-04 3.38 + GE3 -3.97342963e+03 -4.90442252e-06 2.4206e-04 3.39 + GE4 -3.97342963e+03 -1.41892194e-06 1.2176e-04 3.40 + GE5 -3.97342963e+03 1.10323704e-06 7.7178e-05 3.38 + GE6 -3.97342963e+03 -1.32692358e-06 9.3968e-06 3.39 + GE7 -3.97342963e+03 -1.47478576e-08 3.9867e-06 3.41 + GE8 -3.97342963e+03 -1.86388048e-09 1.0242e-06 3.39 + GE9 -3.97342963e+03 -4.65583423e-10 1.5234e-07 3.40 + GE10 -3.97342963e+03 6.96054951e-12 3.5944e-08 3.39 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 6.5009830082 -1.1672199324 -1.1672199324 + -1.1672199324 6.5009830082 1.1672199324 + -1.1672199324 1.1672199324 6.5009830082 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 6.500983 kbar + ETOT DIFF (eV) : -0.086924 + LARGEST GRAD (eV/Angstrom) : 0.370775 + DONE(332.975950 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 8 (CELL_CHANGE# 8 IONS_CHANGE# 1) + ================================================================ + DONE(333.085554 SEC) : LOCAL POTENTIAL + DONE(333.132946 SEC) : SYMMETRY + DONE(333.133263 SEC) : INIT K-POINTS + DONE(333.794839 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97342807e+03 0.00000000e+00 2.4395e-03 3.49 + GE2 -3.97342974e+03 -1.67938908e-03 1.7353e-03 3.38 + GE3 -3.97342985e+03 -1.05672425e-04 7.8269e-04 3.42 + GE4 -3.97342985e+03 1.77029976e-06 3.4719e-04 3.40 + GE5 -3.97342984e+03 5.62566770e-06 2.3156e-04 3.40 + GE6 -3.97342985e+03 -1.12888899e-05 2.5997e-05 3.40 + GE7 -3.97342985e+03 -1.07429121e-07 8.0605e-06 3.41 + GE8 -3.97342985e+03 -1.03139876e-08 2.7443e-06 3.41 + GE9 -3.97342985e+03 -2.83139686e-09 3.1440e-07 3.40 + GE10 -3.97342985e+03 -2.32018317e-12 5.7087e-08 3.41 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 9.9826734468 -1.1550917174 -1.1550917174 + -1.1550917174 9.9826734468 1.1550917174 + -1.1550917174 1.1550917174 9.9826734468 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 9.982673 kbar + ETOT DIFF (eV) : -0.000225 + LARGEST GRAD (eV/Angstrom) : 0.384220 + DONE(373.232887 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 9 (CELL_CHANGE# 9 IONS_CHANGE# 1) + ================================================================ + DONE(373.342485 SEC) : LOCAL POTENTIAL + DONE(373.389866 SEC) : SYMMETRY + DONE(373.390184 SEC) : INIT K-POINTS + DONE(374.052430 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97345732e+03 0.00000000e+00 1.6837e-03 3.50 + GE2 -3.97345786e+03 -5.36515235e-04 6.9317e-04 3.39 + GE3 -3.97345803e+03 -1.73770195e-04 2.7793e-04 3.39 + GE4 -3.97345807e+03 -3.76519054e-05 9.6474e-05 3.39 + GE5 -3.97345807e+03 -1.63331073e-06 4.7041e-05 3.40 + GE6 -3.97345807e+03 -1.91616968e-07 1.8369e-05 3.41 + GE7 -3.97345807e+03 -6.60308663e-08 3.8136e-06 3.40 + GE8 -3.97345807e+03 -3.60401786e-10 3.0811e-06 3.41 + GE9 -3.97345807e+03 -1.24903194e-09 6.3958e-07 3.41 + GE10 -3.97345807e+03 -1.80200893e-10 1.2026e-07 3.41 + GE11 -3.97345807e+03 -1.23743102e-11 3.4827e-08 3.40 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 8.6546734261 -0.8983098379 -0.8983098379 + -0.8983098379 8.6546734261 0.8983098379 + -0.8983098379 0.8983098379 8.6546734261 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 8.654673 kbar + ETOT DIFF (eV) : -0.028218 + LARGEST GRAD (eV/Angstrom) : 0.329812 + DONE(416.935290 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 10 (CELL_CHANGE# 10 IONS_CHANGE# 1) + ================================================================ + DONE(417.044923 SEC) : LOCAL POTENTIAL + DONE(417.092256 SEC) : SYMMETRY + DONE(417.092584 SEC) : INIT K-POINTS + DONE(417.756255 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97351133e+03 0.00000000e+00 3.4051e-03 3.52 + GE2 -3.97351309e+03 -1.76055763e-03 1.3560e-03 3.41 + GE3 -3.97351375e+03 -6.57773467e-04 5.7922e-04 3.41 + GE4 -3.97351392e+03 -1.71492979e-04 1.7489e-04 3.40 + GE5 -3.97351392e+03 -4.88045890e-06 7.3299e-05 3.40 + GE6 -3.97351392e+03 -1.22290513e-06 2.6044e-05 3.41 + GE7 -3.97351392e+03 -6.91383649e-08 6.4083e-06 3.40 + GE8 -3.97351392e+03 -1.68607711e-08 3.6289e-06 3.41 + GE9 -3.97351392e+03 -1.78422086e-09 6.1414e-07 3.40 + GE10 -3.97351392e+03 -9.28073268e-11 9.9607e-08 3.41 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 5.3591123139 0.2465926797 0.2465926797 + 0.2465926797 5.3591123139 -0.2465926797 + 0.2465926797 -0.2465926797 5.3591123139 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 5.359112 kbar + ETOT DIFF (eV) : -0.055851 + LARGEST GRAD (eV/Angstrom) : 0.163427 + DONE(457.290958 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 11 (CELL_CHANGE# 11 IONS_CHANGE# 1) + ================================================================ + DONE(457.400981 SEC) : LOCAL POTENTIAL + DONE(457.448381 SEC) : SYMMETRY + DONE(457.448727 SEC) : INIT K-POINTS + DONE(458.112436 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97348767e+03 0.00000000e+00 5.0432e-03 3.56 + GE2 -3.97349159e+03 -3.91887275e-03 1.5717e-03 3.46 + GE3 -3.97349231e+03 -7.28477343e-04 9.0460e-04 3.46 + GE4 -3.97349277e+03 -4.57691226e-04 2.5437e-04 3.46 + GE5 -3.97349278e+03 -1.21069695e-05 9.0821e-05 3.43 + GE6 -3.97349279e+03 -1.87911403e-06 3.5704e-05 3.47 + GE7 -3.97349279e+03 -2.01664134e-07 9.7701e-06 3.43 + GE8 -3.97349279e+03 -9.65196199e-09 6.6545e-06 3.46 + GE9 -3.97349279e+03 -7.64964391e-09 9.9759e-07 3.43 + GE10 -3.97349279e+03 -6.18715512e-12 4.2167e-07 3.43 + GE11 -3.97349279e+03 -4.17632971e-11 5.9923e-08 3.43 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 1.9525869723 4.2956506101 4.2956506101 + 4.2956506101 1.9525869723 -4.2956506101 + 4.2956506101 -4.2956506101 1.9525869723 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 1.952587 kbar + ETOT DIFF (eV) : 0.021139 + LARGEST GRAD (eV/Angstrom) : 0.275003 + DONE(501.484402 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 12 (CELL_CHANGE# 12 IONS_CHANGE# 1) + ================================================================ + DONE(501.594023 SEC) : LOCAL POTENTIAL + DONE(501.641332 SEC) : SYMMETRY + DONE(501.641661 SEC) : INIT K-POINTS + DONE(502.301814 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97347669e+03 0.00000000e+00 1.1343e-02 3.52 + GE2 -3.97349754e+03 -2.08536639e-02 4.8763e-03 3.41 + GE3 -3.97350717e+03 -9.62516196e-03 1.7499e-03 3.41 + GE4 -3.97350859e+03 -1.42566100e-03 5.6239e-04 3.41 + GE5 -3.97350865e+03 -5.17054908e-05 2.2876e-04 3.44 + GE6 -3.97350866e+03 -1.86260322e-05 7.8438e-05 3.45 + GE7 -3.97350866e+03 -3.12276547e-07 2.6126e-05 3.42 + GE8 -3.97350866e+03 -3.03015149e-07 9.4800e-06 3.42 + GE9 -3.97350866e+03 -8.68057864e-09 1.2050e-06 3.43 + GE10 -3.97350866e+03 -1.44624751e-10 4.0213e-07 3.42 + GE11 -3.97350866e+03 -4.40834802e-11 9.2758e-08 3.43 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 0.7375329478 1.9834857047 1.9834857047 + 1.9834857047 0.7375329478 -1.9834857047 + 1.9834857047 -1.9834857047 0.7375329478 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.737533 kbar + ETOT DIFF (eV) : -0.015879 + LARGEST GRAD (eV/Angstrom) : 0.147932 + DONE(545.417886 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 13 (CELL_CHANGE# 13 IONS_CHANGE# 1) + ================================================================ + DONE(545.527521 SEC) : LOCAL POTENTIAL + DONE(545.574889 SEC) : SYMMETRY + DONE(545.575192 SEC) : INIT K-POINTS + DONE(546.237912 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97351764e+03 0.00000000e+00 5.8879e-04 3.50 + GE2 -3.97351767e+03 -2.49301996e-05 2.5809e-04 3.39 + GE3 -3.97351768e+03 -1.09237611e-05 1.2213e-04 3.40 + GE4 -3.97351769e+03 -6.13849160e-06 3.3070e-05 3.41 + GE5 -3.97351769e+03 -5.81631251e-08 7.7314e-06 3.40 + GE6 -3.97351769e+03 -1.15398177e-08 5.2985e-06 3.40 + GE7 -3.97351769e+03 -2.63804827e-09 1.0222e-06 3.40 + GE8 -3.97351769e+03 -1.94121992e-10 5.4165e-07 3.40 + GE9 -3.97351769e+03 -4.64036634e-12 1.9868e-07 3.41 + GE10 -3.97351769e+03 -1.23743102e-11 2.2489e-08 3.40 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -0.7924260865 -1.2433737835 -1.2433737835 + -1.2433737835 -0.7924260865 1.2433737835 + -1.2433737835 1.2433737835 -0.7924260865 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.792426 kbar + ETOT DIFF (eV) : -0.009021 + LARGEST GRAD (eV/Angstrom) : 0.138795 + DONE(585.714523 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 14 (CELL_CHANGE# 14 IONS_CHANGE# 1) + ================================================================ + DONE(585.825902 SEC) : LOCAL POTENTIAL + DONE(585.873242 SEC) : SYMMETRY + DONE(585.873575 SEC) : INIT K-POINTS + DONE(586.533017 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97352476e+03 0.00000000e+00 1.4438e-03 3.50 + GE2 -3.97352472e+03 4.71291050e-05 5.2769e-04 3.41 + GE3 -3.97352472e+03 -5.64555322e-06 3.6022e-04 3.40 + GE4 -3.97352476e+03 -3.58640187e-05 7.5840e-05 3.41 + GE5 -3.97352476e+03 -1.93324622e-07 4.4493e-05 3.41 + GE6 -3.97352476e+03 -2.88645481e-07 1.1376e-05 3.40 + GE7 -3.97352476e+03 -1.82157581e-08 2.9978e-06 3.47 + GE8 -3.97352476e+03 -1.33951908e-09 1.7119e-06 3.42 + GE9 -3.97352476e+03 -7.42458615e-10 2.6281e-07 3.44 + GE10 -3.97352476e+03 -4.64036634e-12 1.1433e-08 3.40 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 0.0799647385 -1.5183865753 -1.5183865753 + -1.5183865753 0.0799647385 1.5183865753 + -1.5183865753 1.5183865753 0.0799647385 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.079965 kbar + ETOT DIFF (eV) : -0.007071 + LARGEST GRAD (eV/Angstrom) : 0.080303 + DONE(626.122247 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 15 (CELL_CHANGE# 15 IONS_CHANGE# 1) + ================================================================ + DONE(626.231688 SEC) : LOCAL POTENTIAL + DONE(626.279050 SEC) : SYMMETRY + DONE(626.279381 SEC) : INIT K-POINTS + DONE(626.940865 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97352841e+03 0.00000000e+00 4.5933e-04 3.50 + GE2 -3.97352844e+03 -3.26086401e-05 1.9476e-04 3.38 + GE3 -3.97352846e+03 -1.75861532e-05 9.4358e-05 3.40 + GE4 -3.97352846e+03 -2.51351166e-06 1.7987e-05 3.40 + GE5 -3.97352846e+03 -9.75142051e-08 1.3352e-05 3.41 + GE6 -3.97352846e+03 9.28382626e-09 6.1045e-06 3.40 + GE7 -3.97352846e+03 -8.27067961e-09 1.7149e-06 3.41 + GE8 -3.97352846e+03 -7.63340263e-10 9.3797e-07 3.40 + GE9 -3.97352846e+03 -2.37432078e-10 7.9051e-08 3.40 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 1.3860097301 -1.8206642967 -1.8206642967 + -1.8206642967 1.3860097301 1.8206642967 + -1.8206642967 1.8206642967 1.3860097301 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 1.386010 kbar + ETOT DIFF (eV) : -0.003704 + LARGEST GRAD (eV/Angstrom) : 0.017848 + DONE(662.990981 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 16 (CELL_CHANGE# 16 IONS_CHANGE# 1) + ================================================================ + DONE(663.100716 SEC) : LOCAL POTENTIAL + DONE(663.148059 SEC) : SYMMETRY + DONE(663.148387 SEC) : INIT K-POINTS + DONE(663.812227 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97352799e+03 0.00000000e+00 1.7532e-03 3.49 + GE2 -3.97352849e+03 -4.98659011e-04 6.6721e-04 3.38 + GE3 -3.97352865e+03 -1.67452271e-04 3.7132e-04 3.41 + GE4 -3.97352870e+03 -4.32809583e-05 7.9014e-05 3.40 + GE5 -3.97352870e+03 -1.35717490e-06 5.3576e-05 3.39 + GE6 -3.97352870e+03 4.69313504e-07 2.6376e-05 3.42 + GE7 -3.97352870e+03 -2.13343163e-07 6.2378e-06 3.41 + GE8 -3.97352870e+03 -2.24671070e-09 4.0290e-06 3.42 + GE9 -3.97352870e+03 -5.42458825e-09 2.2746e-07 3.41 + GE10 -3.97352870e+03 -1.23743102e-11 4.0390e-08 3.42 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 0.5690789438 -1.2358508343 -1.2358508343 + -1.2358508343 0.5690789438 1.2358508343 + -1.2358508343 1.2358508343 0.5690789438 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.569079 kbar + ETOT DIFF (eV) : -0.000237 + LARGEST GRAD (eV/Angstrom) : 0.012393 + DONE(703.298588 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 17 (CELL_CHANGE# 17 IONS_CHANGE# 1) + ================================================================ + DONE(703.408397 SEC) : LOCAL POTENTIAL + DONE(703.455762 SEC) : SYMMETRY + DONE(703.456085 SEC) : INIT K-POINTS + DONE(704.115697 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97352887e+03 0.00000000e+00 8.9866e-05 3.51 + GE2 -3.97352887e+03 -2.30030694e-07 3.9849e-05 3.39 + GE3 -3.97352887e+03 -1.31019197e-07 1.6933e-05 3.40 + GE4 -3.97352887e+03 -6.67037194e-08 7.0716e-06 3.40 + GE5 -3.97352887e+03 -2.33255748e-09 3.2649e-06 3.40 + GE6 -3.97352887e+03 -1.77184655e-09 1.3570e-06 3.42 + GE7 -3.97352887e+03 -1.69373371e-10 3.2376e-07 3.45 + GE8 -3.97352887e+03 -2.70688037e-11 1.0889e-07 3.44 + GE9 -3.97352887e+03 1.62412822e-11 3.6186e-08 3.42 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -0.9217268639 -0.1603722912 -0.1603722912 + -0.1603722912 -0.9217268639 0.1603722912 + -0.1603722912 0.1603722912 -0.9217268639 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.921727 kbar + ETOT DIFF (eV) : -0.000172 + LARGEST GRAD (eV/Angstrom) : 0.007094 + DONE(740.284934 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 18 (CELL_CHANGE# 18 IONS_CHANGE# 1) + ================================================================ + DONE(740.394816 SEC) : LOCAL POTENTIAL + DONE(740.442158 SEC) : SYMMETRY + DONE(740.442475 SEC) : INIT K-POINTS + DONE(741.104126 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97352890e+03 0.00000000e+00 1.7062e-04 3.50 + GE2 -3.97352890e+03 -2.64864145e-06 8.9056e-05 3.39 + GE3 -3.97352890e+03 -5.12585694e-07 3.6225e-05 3.40 + GE4 -3.97352890e+03 -8.86155292e-08 1.4484e-05 3.40 + GE5 -3.97352890e+03 -3.08924655e-08 3.3887e-06 3.40 + GE6 -3.97352890e+03 -6.16395329e-10 1.5642e-06 3.40 + GE7 -3.97352890e+03 -3.64268758e-10 5.0565e-07 3.41 + GE8 -3.97352890e+03 -8.89403549e-11 8.7798e-08 3.40 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -0.3155848691 0.0182097058 0.0182097058 + 0.0182097058 -0.3155848691 -0.0182097058 + 0.0182097058 -0.0182097058 -0.3155848691 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.315585 kbar + ETOT DIFF (eV) : -0.000032 + LARGEST GRAD (eV/Angstrom) : 0.004374 + + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Geometry relaxation thresholds are reached within 17 steps. + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + TIME STATISTICS +----------------------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +----------------------------------------------------------------- + total 773.73 185 4.18 100.00 + Driver atomic_world 773.73 1 773.73 100.00 + Relax_Driver relax_driver 772.58 1 772.58 99.85 + ESolver_KS runner 677.34 18 37.63 87.54 + ESolver_KS_LCAO before_scf 14.52 18 0.81 1.88 + Potential cal_veff 19.95 205 0.10 2.58 + PotXC cal_veff 17.61 205 0.09 2.28 + XC_Functional v_xc 20.40 241 0.08 2.64 + HSolverLCAO solve 631.87 187 3.38 81.67 + HamiltLCAO updateHk 320.17 1122 0.29 41.38 + OperatorLCAO init 320.16 5610 0.06 41.38 + Veff contributeHR 318.05 187 1.70 41.11 + Gint cal_gint_vl 318.04 187 1.70 41.11 + Gint hr_gint_to_hR 22.24 187 0.12 2.87 + HSolverLCAO hamiltSolvePsiK 16.09 1122 0.01 2.08 + DiagoElpa elpa_solve 12.41 1122 0.01 1.60 + LCAO_domain dm2rho 294.48 187 1.57 38.06 + Gint cal_gint_rho 281.05 187 1.50 36.32 + ESolver_KS_LCAO cal_force 95.20 18 5.29 12.30 + Force_Stress_LCAO getForceStress 95.19 18 5.29 12.30 + Stress stress_loc 7.94 18 0.44 1.03 + Stress stress_cc 11.60 18 0.64 1.50 + Gint cal_gint_fvl 62.13 18 3.45 8.03 +----------------------------------------------------------------- + + + START Time : Fri Jun 26 13:20:19 2026 + FINISH Time : Fri Jun 26 13:33:12 2026 + TOTAL Time : 773 + SEE INFORMATION IN : OUT.CaOMgO/ diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/11/str.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/11/str.out new file mode 100644 index 00000000000..168bf4c4851 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/11/str.out @@ -0,0 +1,14 @@ +4.194000 0.000000 0.000000 +0.000000 4.194000 0.000000 +0.000000 0.000000 4.194000 +-1.500000 1.000000 1.500000 +-1.000000 1.500000 1.500000 +-1.500000 1.500000 1.000000 +-2.000000 2.000000 2.000000 Mg +-0.500000 0.500000 0.500000 O +-1.000000 1.000000 1.000000 Mg +-3.500000 3.500000 3.500000 O +-4.000000 4.000000 4.000000 Ca +-2.500000 2.500000 2.500000 O +-3.000000 3.000000 3.000000 Ca +-1.500000 1.500000 1.500000 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/11/str_relax.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/11/str_relax.out new file mode 100644 index 00000000000..412f571f5c8 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/11/str_relax.out @@ -0,0 +1,14 @@ +-6.83593469 4.55409136 6.83593469 +-4.55409136 6.83593469 6.83593469 +-6.83593469 6.83593469 4.55409136 +1 0 0 +0 1 0 +0 0 1 +0.9963448546 0.9963448546 0.9963448546 Ca +0.7536551454 0.7536551454 0.7536551454 Ca +0.5034907439 0.5034907439 0.5034907439 Mg +0.2465092561 0.2465092561 0.2465092561 Mg +0.1321265529 0.1321265529 0.1321265529 O +0.875 0.875 0.875 O +0.6178734471 0.6178734471 0.6178734471 O +0.375 0.375 0.375 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/18/INPUT b/interfaces/ATAT_interface/examples/CaO-MgO_maps/18/INPUT new file mode 100644 index 00000000000..b2e869024c5 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/18/INPUT @@ -0,0 +1,9 @@ +INPUT_PARAMETERS +suffix CaOMgO +calculation cell-relax +ecutwfc 100 +basis_type lcao +kspacing 0.5 +scf_nmax 100 +pseudo_dir /home/chenshengjun/ABACUS-pot/apns-pseudopotentials-v1 +orbital_dir /home/chenshengjun/ABACUS-pot/apns-orbitals-efficiency-v1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/18/KPT b/interfaces/ATAT_interface/examples/CaO-MgO_maps/18/KPT new file mode 100644 index 00000000000..dc57e654271 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/18/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +2 2 3 0 0 0 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/18/STRU b/interfaces/ATAT_interface/examples/CaO-MgO_maps/18/STRU new file mode 100644 index 00000000000..accb3ba566a --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/18/STRU @@ -0,0 +1,40 @@ +ATOMIC_SPECIES +Ca 40.078 Ca.upf +Mg 24.305 Mg.PD04.PBE.UPF +O 15.999 O.upf + +NUMERICAL_ORBITAL +Ca_gga_10au_100Ry_4s2p1d.orb +Mg_gga_9au_100Ry_2s1p.orb +O_gga_6au_100Ry_2s2p1d.orb + +LATTICE_CONSTANT +1.889726 + +LATTICE_VECTORS +-4.194000000 -2.097000000 2.097000000 +-4.194000000 2.097000000 -2.097000000 +4.194000000 -2.097000000 -2.097000000 + +ATOMIC_POSITIONS +Direct + +Ca +0.0 +3 +0.250000000 0.750000000 0.500000000 1 1 1 +0.750000000 0.250000000 0.500000000 1 1 1 +0.500000000 0.500000000 1.000000000 1 1 1 + +Mg +0.0 +1 +1.000000000 1.000000000 1.000000000 1 1 1 + +O +0.0 +4 +0.750000000 0.750000000 1.000000000 1 1 1 +1.000000000 0.500000000 0.500000000 1 1 1 +0.500000000 1.000000000 0.500000000 1 1 1 +0.250000000 0.250000000 1.000000000 1 1 1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/18/energy b/interfaces/ATAT_interface/examples/CaO-MgO_maps/18/energy new file mode 100644 index 00000000000..a6efa8155b8 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/18/energy @@ -0,0 +1 @@ +-5000.4191590628970516 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/18/log.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/18/log.out new file mode 100644 index 00000000000..81201e4b8be --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/18/log.out @@ -0,0 +1,700 @@ + + ABACUS v3.11.0-beta.4 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: unknown + + Fri Jun 26 13:39:11 2026 + MAKE THE DIR : OUT.CaOMgO/ + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz (x2) + WARNING: some of potential function is set to zero cause of less than 1e-30. + WARNING: some of potential function is set to zero cause of less than 1e-30. + WARNING: some of potential function is set to zero cause of less than 1e-30. + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + Warning: the number of valence electrons in pseudopotential > 2 for Ca: [Ar] 4s2 + Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. + If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + UNIFORM GRID DIM : 64 * 64 * 64 + UNIFORM GRID DIM(BIG): 16 * 16 * 16 + DONE(0.213805 SEC) : SYMMETRY + DONE(0.213901 SEC) : SETUP UNITCELL + DONE(0.352419 SEC) : INIT K-POINTS + ---------------------------------------------------------------- + Cell relaxation calculations + ---------------------------------------------------------------- + SPIN KPOINTS PROCESSES THREADS/PROC THREADS/TOTAL + 1 6 24 1 24 + ---------------------------------------------------------------- + Use Systematically Improvable Atomic bases + ---------------------------------------------------------------- + TOTAL NBASE 102 + ELEMENT ORBITALS NBASE NATOM + Ca 4s2p1d-10au 15 3 + Mg 2s1p-9au 5 1 + O 2s2p1d-6au 13 4 + ---------------------------------------------------------------- + Initial plane wave basis and FFT box + ---------------------------------------------------------------- + DONE(0.367136 SEC) : INIT PLANEWAVE + START CHARGE : ATOMIC + DONE(1.03867 SEC) : CHARGE + DONE(1.07011 SEC) : POTENTIALS + + ================================================================ + RELAX STEP: 1 (CELL_CHANGE# 1 IONS_CHANGE# 1) + ================================================================ + DONE(1.30759 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -4.98333441e+03 0.00000000e+00 1.3415e-01 2.02 + GE2 -4.98797592e+03 -4.64151412e+00 1.3016e-01 1.80 + GE3 -4.99401561e+03 -6.03968277e+00 1.6549e-02 1.82 + GE4 -4.99400541e+03 1.01985359e-02 7.2787e-03 1.81 + GE5 -4.99402160e+03 -1.61862977e-02 3.2761e-03 1.81 + GE6 -4.99402585e+03 -4.25032993e-03 6.0824e-04 1.80 + GE7 -4.99402592e+03 -7.46413475e-05 7.7319e-05 1.81 + GE8 -4.99402592e+03 -9.94089440e-07 3.7154e-05 1.81 + GE9 -4.99402592e+03 -3.04921566e-07 2.9505e-06 1.80 + GE10 -4.99402592e+03 -2.49806388e-09 2.4546e-07 1.81 + GE11 -4.99402592e+03 -6.18715512e-12 2.6850e-08 1.82 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 869.3777128998 -0.0000000000 -0.0000000000 + -0.0000000000 880.6883154922 0.0000000000 + 0.0000000000 0.0000000000 880.6883154922 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 876.918115 kbar + ETOT DIFF (eV) : 0.000000 + LARGEST GRAD (eV/Angstrom) : 2.104182 + DONE(23.737711 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 2 (CELL_CHANGE# 2 IONS_CHANGE# 1) + ================================================================ + DONE(23.799385 SEC) : LOCAL POTENTIAL + DONE(23.846215 SEC) : SYMMETRY + DONE(23.846511 SEC) : INIT K-POINTS + DONE(24.145034 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -4.99722040e+03 0.00000000e+00 4.4066e-03 1.71 + GE2 -4.99722286e+03 -2.45140871e-03 1.6328e-03 1.57 + GE3 -4.99722443e+03 -1.57499762e-03 9.3409e-04 1.55 + GE4 -4.99722481e+03 -3.84256430e-04 9.7411e-05 1.56 + GE5 -4.99722482e+03 -8.88811902e-07 5.9732e-05 1.56 + GE6 -4.99722482e+03 -2.23616238e-06 8.1666e-06 1.55 + GE7 -4.99722482e+03 -1.17153782e-08 1.1588e-06 1.56 + GE8 -4.99722482e+03 -7.42458615e-11 6.6154e-08 1.58 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 509.7092498264 0.0000000000 0.0000000000 + 0.0000000000 523.5190504479 -0.0000000000 + -0.0000000000 -0.0000000000 523.5190504479 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 518.915784 kbar + ETOT DIFF (eV) : -3.198896 + LARGEST GRAD (eV/Angstrom) : 1.481406 + DONE(39.247579 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 3 (CELL_CHANGE# 3 IONS_CHANGE# 1) + ================================================================ + DONE(39.309051 SEC) : LOCAL POTENTIAL + DONE(39.356078 SEC) : SYMMETRY + DONE(39.356396 SEC) : INIT K-POINTS + DONE(39.617039 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -5.00003813e+03 0.00000000e+00 3.2201e-03 1.33 + GE2 -5.00004019e+03 -2.05402964e-03 2.0875e-03 1.19 + GE3 -5.00004188e+03 -1.69749217e-03 4.2921e-04 1.18 + GE4 -5.00004189e+03 -3.11707947e-06 1.0279e-04 1.19 + GE5 -5.00004189e+03 -1.78283339e-06 4.9312e-05 1.18 + GE6 -5.00004189e+03 -1.47514539e-06 1.1135e-05 1.20 + GE7 -5.00004189e+03 -2.13518723e-08 1.2026e-06 1.20 + GE8 -5.00004189e+03 -2.62954093e-11 1.0119e-07 1.19 + GE9 -5.00004189e+03 -3.09357756e-12 8.2188e-09 1.20 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 113.0370197000 0.0000000000 0.0000000000 + 0.0000000000 126.9177501694 0.0000000000 + -0.0000000000 0.0000000000 126.9177501694 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 122.290840 kbar + ETOT DIFF (eV) : -2.817072 + LARGEST GRAD (eV/Angstrom) : 0.725710 + DONE(52.582690 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 4 (CELL_CHANGE# 4 IONS_CHANGE# 1) + ================================================================ + DONE(52.644122 SEC) : LOCAL POTENTIAL + DONE(52.691151 SEC) : SYMMETRY + DONE(52.691470 SEC) : INIT K-POINTS + DONE(52.951147 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -5.00034287e+03 0.00000000e+00 4.2909e-03 1.21 + GE2 -5.00034500e+03 -2.12565164e-03 1.4051e-03 1.06 + GE3 -5.00034619e+03 -1.18926356e-03 9.9410e-04 1.06 + GE4 -5.00034666e+03 -4.67846367e-04 1.3437e-04 1.06 + GE5 -5.00034666e+03 -4.96667690e-07 8.4601e-05 1.09 + GE6 -5.00034666e+03 -4.62857285e-06 1.4286e-05 1.16 + GE7 -5.00034666e+03 -2.63897634e-08 2.0475e-06 1.08 + GE8 -5.00034666e+03 -1.67826583e-10 1.5602e-07 1.10 + GE9 -5.00034666e+03 7.73394390e-13 1.5650e-08 1.09 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 20.0705460819 -0.0000000000 -0.0000000000 + -0.0000000000 32.8766484039 0.0000000000 + 0.0000000000 0.0000000000 32.8766484039 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 28.607948 kbar + ETOT DIFF (eV) : -0.304772 + LARGEST GRAD (eV/Angstrom) : 0.534551 + DONE(64.868703 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 5 (CELL_CHANGE# 5 IONS_CHANGE# 1) + ================================================================ + DONE(64.930068 SEC) : LOCAL POTENTIAL + DONE(64.977100 SEC) : SYMMETRY + DONE(64.977426 SEC) : INIT K-POINTS + DONE(65.212127 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -5.00002046e+03 0.00000000e+00 3.5571e-03 1.01 + GE2 -5.00002394e+03 -3.48170494e-03 3.6582e-03 0.87 + GE3 -5.00002710e+03 -3.15990998e-03 6.4946e-04 0.87 + GE4 -5.00002717e+03 -6.13092517e-05 8.7290e-05 0.88 + GE5 -5.00002717e+03 -6.72750258e-07 5.2058e-05 0.87 + GE6 -5.00002717e+03 -1.52197752e-06 1.4891e-05 0.88 + GE7 -5.00002717e+03 -2.95127299e-08 1.5677e-06 0.88 + GE8 -5.00002717e+03 -7.50192559e-11 1.3987e-07 0.88 + GE9 -5.00002717e+03 -3.09357756e-12 1.1705e-08 0.89 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -100.4479323282 -0.0000000000 -0.0000000000 + 0.0000000000 -89.9205946984 0.0000000000 + -0.0000000000 0.0000000000 -89.9205946984 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -93.429707 kbar + ETOT DIFF (eV) : 0.319494 + LARGEST GRAD (eV/Angstrom) : 0.274822 + DONE(75.033105 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 6 (CELL_CHANGE# 6 IONS_CHANGE# 1) + ================================================================ + DONE(75.094572 SEC) : LOCAL POTENTIAL + DONE(75.141638 SEC) : SYMMETRY + DONE(75.141967 SEC) : INIT K-POINTS + DONE(75.385729 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -5.00018092e+03 0.00000000e+00 6.9815e-03 1.05 + GE2 -5.00019437e+03 -1.34491249e-02 6.3650e-03 0.91 + GE3 -5.00020395e+03 -9.58357122e-03 1.2931e-03 0.91 + GE4 -5.00020417e+03 -2.15110283e-04 2.0416e-04 0.91 + GE5 -5.00020417e+03 -3.93773599e-06 1.1799e-04 0.92 + GE6 -5.00020418e+03 -7.62921161e-06 2.8285e-05 0.91 + GE7 -5.00020418e+03 -1.03516519e-07 3.3330e-06 0.92 + GE8 -5.00020418e+03 -1.75560527e-10 3.1432e-07 0.91 + GE9 -5.00020418e+03 -1.23743102e-11 2.8004e-08 0.93 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -77.5827659107 0.0000000000 0.0000000000 + -0.0000000000 -67.0712873429 -0.0000000000 + 0.0000000000 -0.0000000000 -67.0712873429 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -70.575114 kbar + ETOT DIFF (eV) : -0.177012 + LARGEST GRAD (eV/Angstrom) : 0.293789 + DONE(85.597439 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 7 (CELL_CHANGE# 7 IONS_CHANGE# 1) + ================================================================ + DONE(85.658955 SEC) : LOCAL POTENTIAL + DONE(85.705984 SEC) : SYMMETRY + DONE(85.706304 SEC) : INIT K-POINTS + DONE(85.963137 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -5.00038876e+03 0.00000000e+00 1.0185e-03 1.15 + GE2 -5.00038895e+03 -1.99587433e-04 7.9773e-04 1.00 + GE3 -5.00038915e+03 -1.92646318e-04 1.5748e-04 1.00 + GE4 -5.00038915e+03 -1.07402516e-06 2.8066e-05 1.00 + GE5 -5.00038915e+03 -1.48524979e-07 2.1185e-05 1.00 + GE6 -5.00038915e+03 -2.21694275e-07 3.0432e-06 1.00 + GE7 -5.00038915e+03 -5.49110017e-10 3.5377e-07 1.00 + GE8 -5.00038915e+03 -7.73394390e-13 5.4517e-08 1.02 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -19.6602466575 -0.0000000000 -0.0000000000 + -0.0000000000 -10.7803534340 0.0000000000 + 0.0000000000 0.0000000000 -10.7803534340 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -13.740318 kbar + ETOT DIFF (eV) : -0.184969 + LARGEST GRAD (eV/Angstrom) : 0.334925 + DONE(96.058749 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 8 (CELL_CHANGE# 8 IONS_CHANGE# 1) + ================================================================ + DONE(96.120287 SEC) : LOCAL POTENTIAL + DONE(96.167830 SEC) : SYMMETRY + DONE(96.168149 SEC) : INIT K-POINTS + DONE(96.429603 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -5.00039442e+03 0.00000000e+00 1.7776e-03 1.17 + GE2 -5.00039523e+03 -8.15192986e-04 1.6331e-03 1.03 + GE3 -5.00039591e+03 -6.79404546e-04 3.0719e-04 1.03 + GE4 -5.00039593e+03 -1.38788524e-05 3.3090e-05 1.05 + GE5 -5.00039593e+03 -3.27594396e-08 2.3265e-05 1.04 + GE6 -5.00039593e+03 -2.75646268e-07 4.8094e-06 1.02 + GE7 -5.00039593e+03 -1.89945662e-09 5.0226e-07 1.04 + GE8 -5.00039593e+03 -3.86697195e-12 7.9163e-08 1.04 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -2.4544417920 0.0000000000 0.0000000000 + 0.0000000000 5.6485090374 0.0000000000 + -0.0000000000 0.0000000000 5.6485090374 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 2.947525 kbar + ETOT DIFF (eV) : -0.006778 + LARGEST GRAD (eV/Angstrom) : 0.345720 + DONE(106.802003 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 9 (CELL_CHANGE# 9 IONS_CHANGE# 1) + ================================================================ + DONE(106.863475 SEC) : LOCAL POTENTIAL + DONE(106.910573 SEC) : SYMMETRY + DONE(106.910904 SEC) : INIT K-POINTS + DONE(107.169701 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -5.00040012e+03 0.00000000e+00 7.9280e-04 1.18 + GE2 -5.00040027e+03 -1.43265835e-04 5.3176e-04 1.03 + GE3 -5.00040036e+03 -9.71788984e-05 1.0864e-04 1.03 + GE4 -5.00040036e+03 4.28460492e-08 3.4712e-05 1.03 + GE5 -5.00040037e+03 -2.06630099e-07 1.2644e-05 1.03 + GE6 -5.00040037e+03 -9.92442883e-08 3.4232e-06 1.03 + GE7 -5.00040037e+03 -2.05181532e-09 3.1971e-07 1.03 + GE8 -5.00040037e+03 -1.54678878e-12 3.6034e-08 1.04 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -1.5180029340 0.0000000000 0.0000000000 + -0.0000000000 5.1027756929 0.0000000000 + 0.0000000000 0.0000000000 5.1027756929 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 2.895849 kbar + ETOT DIFF (eV) : -0.004438 + LARGEST GRAD (eV/Angstrom) : 0.314323 + DONE(117.511669 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 10 (CELL_CHANGE# 10 IONS_CHANGE# 1) + ================================================================ + DONE(117.573285 SEC) : LOCAL POTENTIAL + DONE(117.620332 SEC) : SYMMETRY + DONE(117.620660 SEC) : INIT K-POINTS + DONE(117.879868 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -5.00041039e+03 0.00000000e+00 1.0981e-03 1.18 + GE2 -5.00041070e+03 -3.07451670e-04 3.9755e-04 1.03 + GE3 -5.00041073e+03 -3.17830988e-05 2.5677e-04 1.03 + GE4 -5.00041075e+03 -2.52114731e-05 7.6920e-05 1.03 + GE5 -5.00041076e+03 -1.52377256e-06 7.0659e-06 1.03 + GE6 -5.00041076e+03 -9.46634734e-09 6.6372e-06 1.03 + GE7 -5.00041076e+03 -1.81987434e-08 4.3976e-07 1.04 + GE8 -5.00041076e+03 -2.47486205e-11 5.1609e-08 1.05 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 1.7081318264 -0.0000000000 0.0000000000 + 0.0000000000 3.4699889382 0.0000000000 + 0.0000000000 0.0000000000 3.4699889382 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 2.882703 kbar + ETOT DIFF (eV) : -0.010391 + LARGEST GRAD (eV/Angstrom) : 0.216405 + DONE(128.281838 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 11 (CELL_CHANGE# 11 IONS_CHANGE# 1) + ================================================================ + DONE(128.343374 SEC) : LOCAL POTENTIAL + DONE(128.391469 SEC) : SYMMETRY + DONE(128.391806 SEC) : INIT K-POINTS + DONE(128.651421 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -5.00041205e+03 0.00000000e+00 1.3262e-03 1.18 + GE2 -5.00041247e+03 -4.22350595e-04 4.4981e-04 1.02 + GE3 -5.00041250e+03 -3.56971086e-05 3.0065e-04 1.02 + GE4 -5.00041254e+03 -3.50392879e-05 9.2182e-05 1.03 + GE5 -5.00041254e+03 -2.31745386e-06 6.6735e-06 1.03 + GE6 -5.00041254e+03 -1.04330903e-09 7.7245e-07 1.04 + GE7 -5.00041254e+03 -5.33642129e-11 1.4070e-07 1.04 + GE8 -5.00041254e+03 7.73394390e-13 9.4119e-08 1.05 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -0.8387193941 -0.0000000000 0.0000000000 + -0.0000000000 1.1616461606 -0.0000000000 + 0.0000000000 -0.0000000000 1.1616461606 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.494858 kbar + ETOT DIFF (eV) : -0.001785 + LARGEST GRAD (eV/Angstrom) : 0.192889 + DONE(139.023710 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 12 (CELL_CHANGE# 12 IONS_CHANGE# 1) + ================================================================ + DONE(139.085100 SEC) : LOCAL POTENTIAL + DONE(139.133098 SEC) : SYMMETRY + DONE(139.133430 SEC) : INIT K-POINTS + DONE(139.392886 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -5.00041483e+03 0.00000000e+00 7.2718e-04 1.17 + GE2 -5.00041497e+03 -1.32763862e-04 3.3966e-04 1.02 + GE3 -5.00041501e+03 -4.03153651e-05 1.7457e-04 1.02 + GE4 -5.00041502e+03 -1.00313491e-05 4.5234e-05 1.02 + GE5 -5.00041502e+03 -4.25436520e-07 3.5509e-06 1.02 + GE6 -5.00041502e+03 1.14462370e-10 1.6644e-06 1.02 + GE7 -5.00041502e+03 -1.49651815e-09 3.3307e-07 1.02 + GE8 -5.00041502e+03 -1.23743102e-11 2.8876e-08 1.03 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -8.1987172018 0.0000000000 0.0000000000 + 0.0000000000 -5.6401055174 -0.0000000000 + 0.0000000000 -0.0000000000 -5.6401055174 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -6.492976 kbar + ETOT DIFF (eV) : -0.002476 + LARGEST GRAD (eV/Angstrom) : 0.123565 + DONE(149.633848 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 13 (CELL_CHANGE# 13 IONS_CHANGE# 1) + ================================================================ + DONE(149.695285 SEC) : LOCAL POTENTIAL + DONE(149.743365 SEC) : SYMMETRY + DONE(149.743701 SEC) : INIT K-POINTS + DONE(150.001057 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -5.00041645e+03 0.00000000e+00 8.2772e-04 1.17 + GE2 -5.00041661e+03 -1.53999719e-04 4.4723e-04 1.02 + GE3 -5.00041669e+03 -7.75659183e-05 1.6270e-04 1.02 + GE4 -5.00041669e+03 -7.03348215e-06 4.5021e-05 1.02 + GE5 -5.00041669e+03 -3.92701829e-07 4.7852e-06 1.02 + GE6 -5.00041669e+03 -1.09203288e-09 3.7998e-06 1.02 + GE7 -5.00041669e+03 -6.93580089e-09 3.1785e-07 1.02 + GE8 -5.00041669e+03 3.09357756e-12 3.5634e-08 1.03 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -5.6205458396 0.0000000000 0.0000000000 + 0.0000000000 -3.7036211021 -0.0000000000 + 0.0000000000 -0.0000000000 -3.7036211021 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -4.342596 kbar + ETOT DIFF (eV) : -0.001677 + LARGEST GRAD (eV/Angstrom) : 0.102241 + DONE(160.272689 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 14 (CELL_CHANGE# 14 IONS_CHANGE# 1) + ================================================================ + DONE(160.334140 SEC) : LOCAL POTENTIAL + DONE(160.381282 SEC) : SYMMETRY + DONE(160.381607 SEC) : INIT K-POINTS + DONE(160.638008 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -5.00041832e+03 0.00000000e+00 1.8841e-04 1.18 + GE2 -5.00041833e+03 -1.04524314e-05 5.2864e-05 1.02 + GE3 -5.00041833e+03 7.14693756e-09 2.5947e-05 1.02 + GE4 -5.00041833e+03 -2.61408077e-07 2.0196e-05 1.02 + GE5 -5.00041833e+03 -1.40496372e-07 1.3885e-06 1.03 + GE6 -5.00041833e+03 -4.35421042e-10 1.2006e-06 1.05 + GE7 -5.00041833e+03 -6.27222851e-10 8.0220e-08 1.06 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -1.4491996180 -0.0000000000 -0.0000000000 + 0.0000000000 -0.6332668628 -0.0000000000 + -0.0000000000 -0.0000000000 -0.6332668628 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.905244 kbar + ETOT DIFF (eV) : -0.001640 + LARGEST GRAD (eV/Angstrom) : 0.067737 + DONE(169.976175 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 15 (CELL_CHANGE# 15 IONS_CHANGE# 1) + ================================================================ + DONE(170.038077 SEC) : LOCAL POTENTIAL + DONE(170.085450 SEC) : SYMMETRY + DONE(170.085774 SEC) : INIT K-POINTS + DONE(170.343868 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -5.00041838e+03 0.00000000e+00 4.5464e-04 1.17 + GE2 -5.00041844e+03 -5.97895704e-05 1.2598e-04 1.03 + GE3 -5.00041844e+03 8.95080264e-08 6.0085e-05 1.04 + GE4 -5.00041844e+03 -1.83426644e-06 4.3014e-05 1.03 + GE5 -5.00041845e+03 -8.54848287e-07 4.2948e-06 1.03 + GE6 -5.00041845e+03 -9.31089506e-09 2.8678e-06 1.03 + GE7 -5.00041845e+03 -3.39365458e-09 1.9257e-07 1.03 + GE8 -5.00041845e+03 7.73394390e-13 2.7618e-08 1.04 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -1.2346871649 0.0000000000 0.0000000000 + -0.0000000000 -0.5592149967 0.0000000000 + -0.0000000000 0.0000000000 -0.5592149967 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.784372 kbar + ETOT DIFF (eV) : -0.000112 + LARGEST GRAD (eV/Angstrom) : 0.063341 + DONE(180.711778 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 16 (CELL_CHANGE# 16 IONS_CHANGE# 1) + ================================================================ + DONE(180.773297 SEC) : LOCAL POTENTIAL + DONE(180.820391 SEC) : SYMMETRY + DONE(180.820726 SEC) : INIT K-POINTS + DONE(181.082956 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -5.00041872e+03 0.00000000e+00 1.2790e-04 1.18 + GE2 -5.00041872e+03 -4.69254339e-06 4.4792e-05 1.02 + GE3 -5.00041872e+03 -3.14137333e-07 2.8997e-05 1.02 + GE4 -5.00041872e+03 -3.35143498e-07 1.0257e-05 1.02 + GE5 -5.00041872e+03 -2.88476108e-08 7.9400e-07 1.03 + GE6 -5.00041872e+03 -2.55220149e-11 6.8120e-07 1.03 + GE7 -5.00041872e+03 -2.14230246e-10 5.4019e-08 1.04 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -0.5841142657 -0.0000000000 -0.0000000000 + 0.0000000000 -0.3370630795 0.0000000000 + -0.0000000000 0.0000000000 -0.3370630795 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.419413 kbar + ETOT DIFF (eV) : -0.000279 + LARGEST GRAD (eV/Angstrom) : 0.050152 + DONE(190.365850 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 17 (CELL_CHANGE# 17 IONS_CHANGE# 1) + ================================================================ + DONE(190.427291 SEC) : LOCAL POTENTIAL + DONE(190.474462 SEC) : SYMMETRY + DONE(190.474785 SEC) : INIT K-POINTS + DONE(190.732752 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -5.00041880e+03 0.00000000e+00 1.2494e-04 1.18 + GE2 -5.00041880e+03 -4.23682075e-06 4.4690e-05 1.02 + GE3 -5.00041881e+03 -3.70936191e-07 2.9129e-05 1.02 + GE4 -5.00041881e+03 -3.28631518e-07 9.3108e-06 1.02 + GE5 -5.00041881e+03 -2.29899216e-08 6.7563e-07 1.03 + GE6 -5.00041881e+03 1.00541271e-11 4.0506e-07 1.04 + GE7 -5.00041881e+03 -8.04330166e-11 5.2498e-08 1.05 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -0.3453867206 0.0000000000 -0.0000000000 + 0.0000000000 -0.1630000549 -0.0000000000 + -0.0000000000 -0.0000000000 -0.1630000549 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.223796 kbar + ETOT DIFF (eV) : -0.000081 + LARGEST GRAD (eV/Angstrom) : 0.045356 + DONE(200.047221 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 18 (CELL_CHANGE# 18 IONS_CHANGE# 1) + ================================================================ + DONE(200.108396 SEC) : LOCAL POTENTIAL + DONE(200.155741 SEC) : SYMMETRY + DONE(200.156022 SEC) : INIT K-POINTS + DONE(200.414947 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -5.00041896e+03 0.00000000e+00 1.3508e-04 1.18 + GE2 -5.00041897e+03 -5.64922220e-06 4.5849e-05 1.03 + GE3 -5.00041897e+03 -2.65807145e-07 2.9065e-05 1.03 + GE4 -5.00041897e+03 -3.66868136e-07 1.1612e-05 1.03 + GE5 -5.00041897e+03 -4.10827100e-08 1.3703e-06 1.03 + GE6 -5.00041897e+03 -9.11058592e-10 9.0923e-07 1.03 + GE7 -5.00041897e+03 -3.31786193e-10 5.8073e-08 1.04 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 0.3796152096 0.0000000000 0.0000000000 + -0.0000000000 0.3593417368 -0.0000000000 + 0.0000000000 -0.0000000000 0.3593417368 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.366100 kbar + ETOT DIFF (eV) : -0.000164 + LARGEST GRAD (eV/Angstrom) : 0.030825 + DONE(209.725316 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 19 (CELL_CHANGE# 19 IONS_CHANGE# 1) + ================================================================ + DONE(209.786623 SEC) : LOCAL POTENTIAL + DONE(209.834160 SEC) : SYMMETRY + DONE(209.834442 SEC) : INIT K-POINTS + DONE(210.099006 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -5.00041901e+03 0.00000000e+00 1.4125e-04 1.18 + GE2 -5.00041902e+03 -6.02478020e-06 4.0674e-05 1.03 + GE3 -5.00041902e+03 -2.41995105e-08 2.0946e-05 1.03 + GE4 -5.00041902e+03 -2.41050017e-07 1.2925e-05 1.03 + GE5 -5.00041902e+03 -7.72999959e-08 1.5084e-06 1.03 + GE6 -5.00041902e+03 -1.24903194e-09 8.8480e-07 1.03 + GE7 -5.00041902e+03 -3.15544911e-10 6.0131e-08 1.05 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -0.0008812679 -0.0000000000 -0.0000000000 + 0.0000000000 -0.0008134414 -0.0000000000 + -0.0000000000 -0.0000000000 -0.0008134414 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.000836 kbar + ETOT DIFF (eV) : -0.000049 + LARGEST GRAD (eV/Angstrom) : 0.026239 + DONE(219.419981 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 20 (CELL_CHANGE# 20 IONS_CHANGE# 1) + ================================================================ + DONE(219.481461 SEC) : LOCAL POTENTIAL + DONE(219.528623 SEC) : SYMMETRY + DONE(219.528949 SEC) : INIT K-POINTS + DONE(219.787268 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -5.00041909e+03 0.00000000e+00 1.2163e-04 1.17 + GE2 -5.00041910e+03 -3.86796808e-06 5.5162e-05 1.02 + GE3 -5.00041910e+03 -1.01769808e-06 2.9718e-05 1.02 + GE4 -5.00041910e+03 -3.02197671e-07 7.7929e-06 1.02 + GE5 -5.00041910e+03 -1.29984395e-08 7.5123e-07 1.02 + GE6 -5.00041910e+03 -3.71229307e-11 6.3374e-07 1.02 + GE7 -5.00041910e+03 -1.97215570e-10 5.0048e-08 1.03 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -1.0383811367 -0.0000000000 0.0000000000 + 0.0000000000 -0.9871651538 0.0000000000 + -0.0000000000 0.0000000000 -0.9871651538 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -1.004237 kbar + ETOT DIFF (eV) : -0.000078 + LARGEST GRAD (eV/Angstrom) : 0.013710 + DONE(229.054228 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 21 (CELL_CHANGE# 21 IONS_CHANGE# 1) + ================================================================ + DONE(229.115758 SEC) : LOCAL POTENTIAL + DONE(229.162927 SEC) : SYMMETRY + DONE(229.163246 SEC) : INIT K-POINTS + DONE(229.421292 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -5.00041912e+03 0.00000000e+00 1.4544e-04 1.18 + GE2 -5.00041913e+03 -5.01594367e-06 7.4093e-05 1.02 + GE3 -5.00041913e+03 -2.08255001e-06 3.1308e-05 1.02 + GE4 -5.00041913e+03 -2.89896060e-07 8.3835e-06 1.02 + GE5 -5.00041913e+03 -1.39705963e-08 6.7124e-07 1.02 + GE6 -5.00041913e+03 -2.70688037e-11 8.0185e-08 1.04 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -0.6598717275 0.0000000000 0.0000000000 + 0.0000000000 -0.6496233563 0.0000000000 + 0.0000000000 0.0000000000 -0.6496233563 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.653039 kbar + ETOT DIFF (eV) : -0.000035 + LARGEST GRAD (eV/Angstrom) : 0.009934 + DONE(237.668579 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 22 (CELL_CHANGE# 22 IONS_CHANGE# 1) + ================================================================ + DONE(237.729797 SEC) : LOCAL POTENTIAL + DONE(237.777776 SEC) : SYMMETRY + DONE(237.778070 SEC) : INIT K-POINTS + DONE(238.034454 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -5.00041916e+03 0.00000000e+00 6.2293e-05 1.17 + GE2 -5.00041916e+03 -1.19301576e-06 1.7944e-05 1.02 + GE3 -5.00041916e+03 -3.63186006e-09 8.9359e-06 1.02 + GE4 -5.00041916e+03 -4.65892781e-08 5.6056e-06 1.02 + GE5 -5.00041916e+03 -1.58066345e-08 6.7735e-07 1.02 + GE6 -5.00041916e+03 -2.52899966e-10 3.8851e-07 1.02 + GE7 -5.00041916e+03 -6.41917344e-11 2.6578e-08 1.04 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 0.1677713722 -0.0000000000 -0.0000000000 + -0.0000000000 0.0854969839 -0.0000000000 + 0.0000000000 -0.0000000000 0.0854969839 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.112922 kbar + ETOT DIFF (eV) : -0.000027 + LARGEST GRAD (eV/Angstrom) : 0.001639 + + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Geometry relaxation thresholds are reached within 21 steps. + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + TIME STATISTICS +------------------------------------------------------------------ + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +------------------------------------------------------------------ + total 247.31 225 1.10 100.00 + Driver atomic_world 247.31 1 247.31 100.00 + Charge atomic_rho 2.74 44 0.06 1.11 + Relax_Driver relax_driver 246.24 1 246.24 99.57 + ESolver_KS runner 204.08 22 9.28 82.52 + ESolver_KS_LCAO before_scf 7.95 22 0.36 3.21 + Potential cal_veff 2.77 196 0.01 1.12 + XC_Functional v_xc 2.97 240 0.01 1.20 + HSolverLCAO solve 188.83 174 1.09 76.35 + HamiltLCAO updateHk 94.42 1044 0.09 38.18 + OperatorLCAO init 94.41 5220 0.02 38.18 + Veff contributeHR 91.34 174 0.52 36.93 + Gint cal_gint_vl 91.33 174 0.52 36.93 + Gint hr_gint_to_hR 8.11 174 0.05 3.28 + HSolverLCAO hamiltSolvePsiK 14.26 1044 0.01 5.77 + DiagoElpa elpa_solve 12.22 1044 0.01 4.94 + LCAO_domain dm2rho 78.92 174 0.45 31.91 + Gint cal_gint_rho 75.28 174 0.43 30.44 + Gint dm_2d_to_gint 4.38 196 0.02 1.77 + ESolver_KS_LCAO cal_force 42.10 22 1.91 17.02 + Force_Stress_LCAO getForceStress 42.10 22 1.91 17.02 + Stress stress_loc 5.42 22 0.25 2.19 + Stress stress_cc 7.18 22 0.33 2.90 + Nonlocal cal_force_stress 2.98 22 0.14 1.21 + Gint cal_gint_fvl 20.06 22 0.91 8.11 +------------------------------------------------------------------ + + + START Time : Fri Jun 26 13:39:11 2026 + FINISH Time : Fri Jun 26 13:43:19 2026 + TOTAL Time : 248 + SEE INFORMATION IN : OUT.CaOMgO/ diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/18/str.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/18/str.out new file mode 100644 index 00000000000..fc294dd7d10 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/18/str.out @@ -0,0 +1,14 @@ +4.194000 0.000000 0.000000 +0.000000 4.194000 0.000000 +0.000000 0.000000 4.194000 +-1.000000 -0.500000 0.500000 +-1.000000 0.500000 -0.500000 +1.000000 -0.500000 -0.500000 +-1.000000 -0.500000 -0.500000 Mg +-0.500000 -0.500000 -0.500000 O +-0.500000 -0.000000 -0.500000 Ca +-1.000000 -0.500000 0.000000 O +-0.500000 -0.500000 -0.000000 Ca +-1.000000 0.000000 -0.500000 O +0.000000 -0.500000 -0.500000 Ca +0.500000 -0.500000 -0.500000 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/18/str_relax.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/18/str_relax.out new file mode 100644 index 00000000000..b41e2734db0 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/18/str_relax.out @@ -0,0 +1,14 @@ +-4.67849407 -2.36729534 2.36729534 +-4.67849407 2.36729534 -2.36729534 +4.67849407 -2.36729534 -2.36729534 +1 0 0 +0 1 0 +0 0 1 +0.25 0.75 0.5 Ca +0.75 0.25 0.5 Ca +0.5 0.5 0 Ca +0 0 0 Mg +0.7654605933999999 0.7654605933999999 0 O +0 0.5 0.5 O +0.5 0 0.5 O +0.2345394066 0.2345394066 0 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/19/INPUT b/interfaces/ATAT_interface/examples/CaO-MgO_maps/19/INPUT new file mode 100644 index 00000000000..b2e869024c5 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/19/INPUT @@ -0,0 +1,9 @@ +INPUT_PARAMETERS +suffix CaOMgO +calculation cell-relax +ecutwfc 100 +basis_type lcao +kspacing 0.5 +scf_nmax 100 +pseudo_dir /home/chenshengjun/ABACUS-pot/apns-pseudopotentials-v1 +orbital_dir /home/chenshengjun/ABACUS-pot/apns-orbitals-efficiency-v1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/19/KPT b/interfaces/ATAT_interface/examples/CaO-MgO_maps/19/KPT new file mode 100644 index 00000000000..dc57e654271 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/19/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +2 2 3 0 0 0 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/19/STRU b/interfaces/ATAT_interface/examples/CaO-MgO_maps/19/STRU new file mode 100644 index 00000000000..fd730cd1c6c --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/19/STRU @@ -0,0 +1,40 @@ +ATOMIC_SPECIES +Ca 40.078 Ca.upf +Mg 24.305 Mg.PD04.PBE.UPF +O 15.999 O.upf + +NUMERICAL_ORBITAL +Ca_gga_10au_100Ry_4s2p1d.orb +Mg_gga_9au_100Ry_2s1p.orb +O_gga_6au_100Ry_2s2p1d.orb + +LATTICE_CONSTANT +1.889726 + +LATTICE_VECTORS +-4.194000000 -2.097000000 2.097000000 +-4.194000000 2.097000000 -2.097000000 +4.194000000 -2.097000000 -2.097000000 + +ATOMIC_POSITIONS +Direct + +Ca +0.0 +2 +0.750000000 0.250000000 0.500000000 1 1 1 +0.500000000 0.500000000 1.000000000 1 1 1 + +Mg +0.0 +2 +1.000000000 1.000000000 1.000000000 1 1 1 +0.250000000 0.750000000 0.500000000 1 1 1 + +O +0.0 +4 +0.750000000 0.750000000 1.000000000 1 1 1 +1.000000000 0.500000000 0.500000000 1 1 1 +0.500000000 1.000000000 0.500000000 1 1 1 +0.250000000 0.250000000 1.000000000 1 1 1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/19/energy b/interfaces/ATAT_interface/examples/CaO-MgO_maps/19/energy new file mode 100644 index 00000000000..11c64dc2eee --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/19/energy @@ -0,0 +1 @@ +-3973.5314200611824162 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/19/log.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/19/log.out new file mode 100644 index 00000000000..ac7b534baf1 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/19/log.out @@ -0,0 +1,477 @@ + + ABACUS v3.11.0-beta.4 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: unknown + + Fri Jun 26 13:10:36 2026 + MAKE THE DIR : OUT.CaOMgO/ + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz (x2) + WARNING: some of potential function is set to zero cause of less than 1e-30. + WARNING: some of potential function is set to zero cause of less than 1e-30. + WARNING: some of potential function is set to zero cause of less than 1e-30. + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + Warning: the number of valence electrons in pseudopotential > 2 for Ca: [Ar] 4s2 + Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. + If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + UNIFORM GRID DIM : 64 * 64 * 64 + UNIFORM GRID DIM(BIG): 16 * 16 * 16 + DONE(0.206257 SEC) : SYMMETRY + DONE(0.206319 SEC) : SETUP UNITCELL + DONE(0.355421 SEC) : INIT K-POINTS + ---------------------------------------------------------------- + Cell relaxation calculations + ---------------------------------------------------------------- + SPIN KPOINTS PROCESSES THREADS/PROC THREADS/TOTAL + 1 6 24 1 24 + ---------------------------------------------------------------- + Use Systematically Improvable Atomic bases + ---------------------------------------------------------------- + TOTAL NBASE 92 + ELEMENT ORBITALS NBASE NATOM + Ca 4s2p1d-10au 15 2 + Mg 2s1p-9au 5 2 + O 2s2p1d-6au 13 4 + ---------------------------------------------------------------- + Initial plane wave basis and FFT box + ---------------------------------------------------------------- + DONE(0.363826 SEC) : INIT PLANEWAVE + START CHARGE : ATOMIC + DONE(1.0235 SEC) : CHARGE + DONE(1.05498 SEC) : POTENTIALS + + ================================================================ + RELAX STEP: 1 (CELL_CHANGE# 1 IONS_CHANGE# 1) + ================================================================ + DONE(1.29033 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.95994392e+03 0.00000000e+00 1.5538e-01 1.53 + GE2 -3.96530623e+03 -5.36230666e+00 1.3434e-01 1.46 + GE3 -3.96972029e+03 -4.41406140e+00 1.9132e-02 1.44 + GE4 -3.96969990e+03 2.03887936e-02 6.6776e-03 1.45 + GE5 -3.96970921e+03 -9.30675015e-03 8.3524e-04 1.42 + GE6 -3.96970933e+03 -1.21821664e-04 9.0026e-05 1.45 + GE7 -3.96970933e+03 -3.85721171e-07 4.0483e-05 1.42 + GE8 -3.96970933e+03 -3.14661695e-07 2.0440e-06 1.44 + GE9 -3.96970933e+03 -8.63108140e-10 2.7285e-07 1.45 + GE10 -3.96970933e+03 -1.16009159e-11 1.3928e-08 1.44 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 597.6408674902 0.0000000000 0.0000000000 + 0.0000000000 619.1628797529 -0.0000000000 + -0.0000000000 -0.0000000000 619.1628797529 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 611.988876 kbar + ETOT DIFF (eV) : 0.000000 + LARGEST GRAD (eV/Angstrom) : 2.222861 + DONE(17.667143 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 2 (CELL_CHANGE# 2 IONS_CHANGE# 1) + ================================================================ + DONE(17.728412 SEC) : LOCAL POTENTIAL + DONE(17.775621 SEC) : SYMMETRY + DONE(17.775930 SEC) : INIT K-POINTS + DONE(18.070381 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97255581e+03 0.00000000e+00 8.3976e-03 1.27 + GE2 -3.97256749e+03 -1.16849729e-02 1.5964e-03 1.15 + GE3 -3.97256757e+03 -7.19838058e-05 3.8886e-04 1.15 + GE4 -3.97256757e+03 -4.70277927e-08 1.1486e-04 1.14 + GE5 -3.97256757e+03 -4.46067589e-06 3.4352e-05 1.15 + GE6 -3.97256757e+03 -1.92084871e-07 3.6988e-06 1.14 + GE7 -3.97256757e+03 -2.08043091e-10 3.2490e-07 1.16 + GE8 -3.97256757e+03 -8.50733829e-12 1.6514e-08 1.15 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 201.9792786686 0.0000000000 0.0000000000 + 0.0000000000 236.9163455828 -0.0000000000 + -0.0000000000 -0.0000000000 236.9163455828 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 225.270657 kbar + ETOT DIFF (eV) : -2.858239 + LARGEST GRAD (eV/Angstrom) : 1.191070 + DONE(29.378149 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 3 (CELL_CHANGE# 3 IONS_CHANGE# 1) + ================================================================ + DONE(29.439688 SEC) : LOCAL POTENTIAL + DONE(29.486933 SEC) : SYMMETRY + DONE(29.487242 SEC) : INIT K-POINTS + DONE(29.756391 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97335011e+03 0.00000000e+00 3.3524e-03 1.08 + GE2 -3.97335131e+03 -1.20227583e-03 1.7647e-03 0.96 + GE3 -3.97335244e+03 -1.12709683e-03 7.4240e-04 0.95 + GE4 -3.97335258e+03 -1.38354396e-04 7.3412e-05 0.96 + GE5 -3.97335258e+03 -1.08985964e-07 7.7346e-06 0.97 + GE6 -3.97335258e+03 -2.71074734e-09 1.3374e-06 0.97 + GE7 -3.97335258e+03 -6.96054951e-11 1.1184e-07 0.96 + GE8 -3.97335258e+03 7.73394390e-12 6.7185e-09 0.97 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 24.5027967499 0.0000000000 0.0000000000 + 0.0000000000 60.0683473573 0.0000000000 + -0.0000000000 0.0000000000 60.0683473573 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 48.213164 kbar + ETOT DIFF (eV) : -0.785006 + LARGEST GRAD (eV/Angstrom) : 0.704384 + DONE(39.429837 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 4 (CELL_CHANGE# 4 IONS_CHANGE# 1) + ================================================================ + DONE(39.491271 SEC) : LOCAL POTENTIAL + DONE(39.538382 SEC) : SYMMETRY + DONE(39.538694 SEC) : INIT K-POINTS + DONE(39.799610 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97341954e+03 0.00000000e+00 3.8572e-03 1.04 + GE2 -3.97342163e+03 -2.09662233e-03 1.0866e-03 0.92 + GE3 -3.97342186e+03 -2.25389697e-04 8.0172e-04 0.91 + GE4 -3.97342205e+03 -1.96050599e-04 2.1109e-04 0.91 + GE5 -3.97342206e+03 -9.17397564e-06 1.4063e-05 0.92 + GE6 -3.97342206e+03 -3.49728943e-09 2.1595e-06 0.94 + GE7 -3.97342206e+03 -4.02165083e-11 2.1597e-07 0.92 + GE8 -3.97342206e+03 -5.41376073e-12 1.0614e-08 0.92 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -21.8805420091 -0.0000000000 0.0000000000 + -0.0000000000 12.6532380238 0.0000000000 + 0.0000000000 0.0000000000 12.6532380238 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 1.141978 kbar + ETOT DIFF (eV) : -0.069487 + LARGEST GRAD (eV/Angstrom) : 0.573699 + DONE(49.084862 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 5 (CELL_CHANGE# 5 IONS_CHANGE# 1) + ================================================================ + DONE(49.146376 SEC) : LOCAL POTENTIAL + DONE(49.194077 SEC) : SYMMETRY + DONE(49.194404 SEC) : INIT K-POINTS + DONE(49.454133 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97328963e+03 0.00000000e+00 2.4456e-03 0.95 + GE2 -3.97329060e+03 -9.69742811e-04 1.6501e-03 0.83 + GE3 -3.97329121e+03 -6.13221228e-04 3.4585e-04 0.83 + GE4 -3.97329121e+03 -6.72791248e-08 7.0052e-05 0.83 + GE5 -3.97329122e+03 -5.93320334e-07 9.2216e-06 0.83 + GE6 -3.97329122e+03 -1.13998333e-09 1.3003e-06 0.83 + GE7 -3.97329122e+03 -1.00541271e-11 1.6090e-07 0.83 + GE8 -3.97329122e+03 -6.18715512e-12 8.0215e-09 0.85 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -94.3201090017 -0.0000000000 -0.0000000000 + 0.0000000000 -62.6445313192 -0.0000000000 + -0.0000000000 -0.0000000000 -62.6445313192 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -73.203057 kbar + ETOT DIFF (eV) : 0.130848 + LARGEST GRAD (eV/Angstrom) : 0.366425 + DONE(57.963391 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 6 (CELL_CHANGE# 6 IONS_CHANGE# 1) + ================================================================ + DONE(58.024866 SEC) : LOCAL POTENTIAL + DONE(58.072150 SEC) : SYMMETRY + DONE(58.072460 SEC) : INIT K-POINTS + DONE(58.329596 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97341282e+03 0.00000000e+00 5.0466e-03 1.00 + GE2 -3.97341720e+03 -4.38516782e-03 3.5803e-03 0.87 + GE3 -3.97342003e+03 -2.82300988e-03 7.1862e-04 0.87 + GE4 -3.97342003e+03 -3.72747171e-06 1.4085e-04 0.87 + GE5 -3.97342003e+03 -2.17094203e-06 2.0300e-05 0.87 + GE6 -3.97342003e+03 -9.46325376e-09 3.2780e-06 0.87 + GE7 -3.97342003e+03 -7.65660446e-11 3.6668e-07 0.87 + GE8 -3.97342003e+03 -8.50733829e-12 2.1235e-08 0.88 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -63.3660416263 0.0000000000 0.0000000000 + 0.0000000000 -33.5635112235 0.0000000000 + -0.0000000000 0.0000000000 -33.5635112235 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -43.497688 kbar + ETOT DIFF (eV) : -0.128816 + LARGEST GRAD (eV/Angstrom) : 0.369271 + DONE(67.177695 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 7 (CELL_CHANGE# 7 IONS_CHANGE# 1) + ================================================================ + DONE(67.239174 SEC) : LOCAL POTENTIAL + DONE(67.286447 SEC) : SYMMETRY + DONE(67.286764 SEC) : INIT K-POINTS + DONE(67.546762 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97349138e+03 0.00000000e+00 4.6888e-04 1.04 + GE2 -3.97349139e+03 -8.99722331e-06 1.1149e-04 0.93 + GE3 -3.97349139e+03 -4.58182039e-08 5.8686e-05 0.92 + GE4 -3.97349139e+03 -1.14653708e-06 2.2185e-05 0.92 + GE5 -3.97349139e+03 -1.23053235e-07 2.4842e-06 0.93 + GE6 -3.97349139e+03 -1.37664201e-10 1.8735e-07 0.92 + GE7 -3.97349139e+03 0.00000000e+00 4.6235e-08 0.94 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -13.2412056441 -0.0000000000 -0.0000000000 + 0.0000000000 10.3830504334 0.0000000000 + 0.0000000000 0.0000000000 10.3830504334 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 2.508298 kbar + ETOT DIFF (eV) : -0.071357 + LARGEST GRAD (eV/Angstrom) : 0.364982 + DONE(75.952789 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 8 (CELL_CHANGE# 8 IONS_CHANGE# 1) + ================================================================ + DONE(76.014159 SEC) : LOCAL POTENTIAL + DONE(76.061412 SEC) : SYMMETRY + DONE(76.061743 SEC) : INIT K-POINTS + DONE(76.322595 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97349159e+03 0.00000000e+00 1.7532e-03 1.07 + GE2 -3.97349170e+03 -1.04983493e-04 7.8414e-04 0.93 + GE3 -3.97349188e+03 -1.82500314e-04 3.9842e-04 0.93 + GE4 -3.97349191e+03 -3.47817383e-05 3.8778e-05 0.93 + GE5 -3.97349191e+03 -1.80835850e-07 8.6622e-06 0.93 + GE6 -3.97349191e+03 -8.33719153e-10 7.5303e-07 0.93 + GE7 -3.97349191e+03 -3.86697195e-12 1.4619e-07 0.93 + GE8 -3.97349191e+03 7.73394390e-13 9.0516e-09 0.94 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -7.5931926550 0.0000000000 0.0000000000 + -0.0000000000 15.1372650570 0.0000000000 + -0.0000000000 0.0000000000 15.1372650570 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 7.560446 kbar + ETOT DIFF (eV) : -0.000527 + LARGEST GRAD (eV/Angstrom) : 0.363885 + DONE(85.718723 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 9 (CELL_CHANGE# 9 IONS_CHANGE# 1) + ================================================================ + DONE(85.780185 SEC) : LOCAL POTENTIAL + DONE(85.827471 SEC) : SYMMETRY + DONE(85.827792 SEC) : INIT K-POINTS + DONE(86.089913 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97350650e+03 0.00000000e+00 1.4599e-03 1.05 + GE2 -3.97350679e+03 -2.86525780e-04 5.1385e-04 0.93 + GE3 -3.97350687e+03 -8.27154952e-05 2.9318e-04 0.93 + GE4 -3.97350689e+03 -2.04728624e-05 5.2674e-05 0.92 + GE5 -3.97350689e+03 -5.08442620e-07 6.0012e-06 0.92 + GE6 -3.97350689e+03 -7.10749445e-10 6.7871e-07 0.92 + GE7 -3.97350689e+03 -3.71229307e-11 5.3301e-08 0.95 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -4.5146601142 -0.0000000000 -0.0000000000 + -0.0000000000 12.2730707914 0.0000000000 + -0.0000000000 0.0000000000 12.2730707914 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 6.677160 kbar + ETOT DIFF (eV) : -0.014980 + LARGEST GRAD (eV/Angstrom) : 0.294783 + DONE(94.517237 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 10 (CELL_CHANGE# 10 IONS_CHANGE# 1) + ================================================================ + DONE(94.578775 SEC) : LOCAL POTENTIAL + DONE(94.626410 SEC) : SYMMETRY + DONE(94.626738 SEC) : INIT K-POINTS + DONE(94.886440 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97352813e+03 0.00000000e+00 3.1154e-03 1.06 + GE2 -3.97352941e+03 -1.28729682e-03 1.0792e-03 0.92 + GE3 -3.97352977e+03 -3.55015120e-04 6.5708e-04 0.93 + GE4 -3.97352988e+03 -1.05328705e-04 1.1044e-04 0.93 + GE5 -3.97352988e+03 -2.27708113e-06 1.3534e-05 0.93 + GE6 -3.97352988e+03 -3.90486828e-09 1.4653e-06 0.93 + GE7 -3.97352988e+03 -1.94895386e-10 1.4455e-07 0.93 + GE8 -3.97352988e+03 7.73394390e-13 1.1319e-08 0.93 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 7.8710572045 0.0000000000 0.0000000000 + 0.0000000000 4.1954757297 0.0000000000 + 0.0000000000 0.0000000000 4.1954757297 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 5.420670 kbar + ETOT DIFF (eV) : -0.022983 + LARGEST GRAD (eV/Angstrom) : 0.062427 + DONE(104.259815 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 11 (CELL_CHANGE# 11 IONS_CHANGE# 1) + ================================================================ + DONE(104.321253 SEC) : LOCAL POTENTIAL + DONE(104.368868 SEC) : SYMMETRY + DONE(104.369193 SEC) : INIT K-POINTS + DONE(104.629761 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97352732e+03 0.00000000e+00 4.4976e-03 1.04 + GE2 -3.97352991e+03 -2.58808694e-03 1.5670e-03 0.92 + GE3 -3.97353066e+03 -7.52767276e-04 9.7608e-04 0.92 + GE4 -3.97353089e+03 -2.29442188e-04 1.5221e-04 0.92 + GE5 -3.97353089e+03 -4.15325239e-06 2.0674e-05 0.92 + GE6 -3.97353089e+03 -1.05405921e-08 2.2302e-06 0.93 + GE7 -3.97353089e+03 -4.79504522e-10 2.3347e-07 0.92 + GE8 -3.97353089e+03 1.54678878e-12 1.7112e-08 0.94 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 0.0762050887 0.0000000000 0.0000000000 + 0.0000000000 -0.1860345650 0.0000000000 + -0.0000000000 0.0000000000 -0.1860345650 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.098621 kbar + ETOT DIFF (eV) : -0.001016 + LARGEST GRAD (eV/Angstrom) : 0.051014 + DONE(113.959493 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 12 (CELL_CHANGE# 12 IONS_CHANGE# 1) + ================================================================ + DONE(114.021144 SEC) : LOCAL POTENTIAL + DONE(114.068731 SEC) : SYMMETRY + DONE(114.069044 SEC) : INIT K-POINTS + DONE(114.328367 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97353089e+03 0.00000000e+00 2.9936e-04 1.04 + GE2 -3.97353089e+03 -6.47439844e-06 1.1520e-04 0.92 + GE3 -3.97353090e+03 -3.70503941e-06 7.0269e-05 0.92 + GE4 -3.97353090e+03 -1.26393138e-06 1.1512e-05 0.92 + GE5 -3.97353090e+03 -1.23070249e-08 1.8798e-06 0.92 + GE6 -3.97353090e+03 -2.86155924e-11 1.1747e-07 0.92 + GE7 -3.97353090e+03 7.73394390e-13 2.6497e-08 0.93 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -0.9936877148 0.0000000000 0.0000000000 + 0.0000000000 -0.7927044686 0.0000000000 + 0.0000000000 0.0000000000 -0.7927044686 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.859699 kbar + ETOT DIFF (eV) : -0.000006 + LARGEST GRAD (eV/Angstrom) : 0.049462 + DONE(122.692114 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 13 (CELL_CHANGE# 13 IONS_CHANGE# 1) + ================================================================ + DONE(122.753559 SEC) : LOCAL POTENTIAL + DONE(122.800872 SEC) : SYMMETRY + DONE(122.801182 SEC) : INIT K-POINTS + DONE(123.060820 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97353115e+03 0.00000000e+00 2.9302e-04 1.04 + GE2 -3.97353116e+03 -1.19938373e-05 8.6670e-05 0.92 + GE3 -3.97353116e+03 -1.07548533e-06 5.2855e-05 0.93 + GE4 -3.97353116e+03 -8.45741569e-07 1.5152e-05 0.92 + GE5 -3.97353116e+03 -5.10270151e-08 1.2135e-06 0.92 + GE6 -3.97353116e+03 -4.79504522e-11 1.4078e-07 0.92 + GE7 -3.97353116e+03 -2.32018317e-12 1.5850e-08 0.93 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -0.6497506908 0.0000000000 0.0000000000 + -0.0000000000 -0.3821226375 -0.0000000000 + 0.0000000000 -0.0000000000 -0.3821226375 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.471332 kbar + ETOT DIFF (eV) : -0.000263 + LARGEST GRAD (eV/Angstrom) : 0.031554 + DONE(131.461585 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 14 (CELL_CHANGE# 14 IONS_CHANGE# 1) + ================================================================ + DONE(131.523029 SEC) : LOCAL POTENTIAL + DONE(131.570311 SEC) : SYMMETRY + DONE(131.570652 SEC) : INIT K-POINTS + DONE(131.830577 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97353141e+03 0.00000000e+00 2.3599e-04 1.05 + GE2 -3.97353142e+03 -7.85525700e-06 7.3096e-05 0.92 + GE3 -3.97353142e+03 -9.79019850e-07 4.3453e-05 0.93 + GE4 -3.97353142e+03 -5.60816115e-07 1.1792e-05 0.93 + GE5 -3.97353142e+03 -2.74013632e-08 9.6573e-07 0.92 + GE6 -3.97353142e+03 -2.39752261e-11 1.0874e-07 0.93 + GE7 -3.97353142e+03 -7.73394390e-13 1.1071e-08 0.93 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -0.0134213151 0.0000000000 -0.0000000000 + 0.0000000000 0.3261524971 -0.0000000000 + 0.0000000000 -0.0000000000 0.3261524971 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.212961 kbar + ETOT DIFF (eV) : -0.000258 + LARGEST GRAD (eV/Angstrom) : 0.000625 + + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Geometry relaxation thresholds are reached within 13 steps. + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + TIME STATISTICS +------------------------------------------------------------------ + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +------------------------------------------------------------------ + total 140.24 145 0.97 100.00 + Driver atomic_world 140.24 1 140.24 100.00 + Charge atomic_rho 1.71 28 0.06 1.22 + Relax_Driver relax_driver 139.19 1 139.19 99.25 + ESolver_KS runner 114.70 14 8.19 81.78 + ESolver_KS_LCAO before_scf 5.06 14 0.36 3.61 + Potential cal_veff 1.71 123 0.01 1.22 + PotXC cal_veff 1.52 123 0.01 1.08 + XC_Functional v_xc 1.84 151 0.01 1.31 + Symmetry_rho begin 1.61 123 0.01 1.15 + HSolverLCAO solve 105.01 109 0.96 74.88 + HamiltLCAO updateHk 52.42 654 0.08 37.38 + OperatorLCAO init 52.42 3270 0.02 37.38 + Veff contributeHR 50.87 109 0.47 36.28 + Gint cal_gint_vl 50.87 109 0.47 36.27 + Gint hr_gint_to_hR 3.58 109 0.03 2.55 + HSolverLCAO hamiltSolvePsiK 7.85 654 0.01 5.60 + DiagoElpa elpa_solve 6.64 654 0.01 4.73 + LCAO_domain dm2rho 44.07 109 0.40 31.42 + Gint cal_gint_rho 42.92 109 0.39 30.60 + Gint dm_2d_to_gint 2.09 123 0.02 1.49 + ESolver_KS_LCAO cal_force 24.45 14 1.75 17.44 + Force_Stress_LCAO getForceStress 24.45 14 1.75 17.43 + Stress stress_loc 3.40 14 0.24 2.43 + Stress stress_cc 4.52 14 0.32 3.22 + Nonlocal cal_force_stress 1.48 14 0.11 1.05 + Gint cal_gint_fvl 11.46 14 0.82 8.17 +------------------------------------------------------------------ + + + START Time : Fri Jun 26 13:10:36 2026 + FINISH Time : Fri Jun 26 13:12:57 2026 + TOTAL Time : 141 + SEE INFORMATION IN : OUT.CaOMgO/ diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/19/str.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/19/str.out new file mode 100644 index 00000000000..d7bd8799c5c --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/19/str.out @@ -0,0 +1,14 @@ +4.194000 0.000000 0.000000 +0.000000 4.194000 0.000000 +0.000000 0.000000 4.194000 +-1.000000 -0.500000 0.500000 +-1.000000 0.500000 -0.500000 +1.000000 -0.500000 -0.500000 +-1.000000 -0.500000 -0.500000 Mg +-0.500000 -0.500000 -0.500000 O +-0.500000 -0.000000 -0.500000 Mg +-1.000000 -0.500000 0.000000 O +-0.500000 -0.500000 -0.000000 Ca +-1.000000 0.000000 -0.500000 O +0.000000 -0.500000 -0.500000 Ca +0.500000 -0.500000 -0.500000 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/19/str_relax.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/19/str_relax.out new file mode 100644 index 00000000000..d9ba734be73 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/19/str_relax.out @@ -0,0 +1,14 @@ +-4.4922529 -2.31395022 2.31395022 +-4.4922529 2.31395022 -2.31395022 +4.4922529 -2.31395022 -2.31395022 +1 0 0 +0 1 0 +0 0 1 +0.75 0.25 0.5 Ca +0.5 0.5 0 Ca +0 0 0 Mg +0.25 0.75 0.5 Mg +0.7647934962 0.7647934962 0 O +0.0147934962 0.5147934962 0.5 O +0.4852065038 0.9852065038 0.5 O +0.2352065038 0.2352065038 0 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/2/2.vasp b/interfaces/ATAT_interface/examples/CaO-MgO_maps/2/2.vasp new file mode 100644 index 00000000000..622941415b3 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/2/2.vasp @@ -0,0 +1,12 @@ +title +1 +-4.555024 2.271805 2.271805 +-2.271805 2.271805 4.555024 +-2.271805 4.555024 2.271805 +Ca Mg O +1 1 2 +Direct +0.500000 0.500000 0.500000 +0.000000 0.000000 0.000000 +0.257097 0.257097 0.257097 +0.742903 0.742903 0.742903 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/2/INPUT b/interfaces/ATAT_interface/examples/CaO-MgO_maps/2/INPUT new file mode 100644 index 00000000000..b2e869024c5 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/2/INPUT @@ -0,0 +1,9 @@ +INPUT_PARAMETERS +suffix CaOMgO +calculation cell-relax +ecutwfc 100 +basis_type lcao +kspacing 0.5 +scf_nmax 100 +pseudo_dir /home/chenshengjun/ABACUS-pot/apns-pseudopotentials-v1 +orbital_dir /home/chenshengjun/ABACUS-pot/apns-orbitals-efficiency-v1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/2/KPT b/interfaces/ATAT_interface/examples/CaO-MgO_maps/2/KPT new file mode 100644 index 00000000000..8f50366e679 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/2/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +3 3 3 0 0 0 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/2/STRU b/interfaces/ATAT_interface/examples/CaO-MgO_maps/2/STRU new file mode 100644 index 00000000000..c7e38f4cfef --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/2/STRU @@ -0,0 +1,36 @@ +ATOMIC_SPECIES +Ca 40.078 Ca.upf +Mg 24.305 Mg.PD04.PBE.UPF +O 15.999 O.upf + +NUMERICAL_ORBITAL +Ca_gga_10au_100Ry_4s2p1d.orb +Mg_gga_9au_100Ry_2s1p.orb +O_gga_6au_100Ry_2s2p1d.orb + +LATTICE_CONSTANT +1.889726 + +LATTICE_VECTORS +-4.194000000 2.097000000 2.097000000 +-2.097000000 2.097000000 4.194000000 +-2.097000000 4.194000000 2.097000000 + +ATOMIC_POSITIONS +Direct + +Ca +0.0 +1 +0.500000000 0.500000000 0.500000000 1 1 1 + +Mg +0.0 +1 +1.000000000 1.000000000 1.000000000 1 1 1 + +O +0.0 +2 +0.250000000 0.250000000 0.250000000 1 1 1 +0.750000000 0.750000000 0.750000000 1 1 1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/2/energy b/interfaces/ATAT_interface/examples/CaO-MgO_maps/2/energy new file mode 100644 index 00000000000..82459fdd5a5 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/2/energy @@ -0,0 +1 @@ +-1986.7951747805145715 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/2/log.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/2/log.out new file mode 100644 index 00000000000..6d3401b8eaa --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/2/log.out @@ -0,0 +1,284 @@ + + ABACUS v3.11.0-beta.4 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: unknown + + Fri Jun 26 12:45:40 2026 + MAKE THE DIR : OUT.CaOMgO/ + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz (x2) + WARNING: some of potential function is set to zero cause of less than 1e-30. + WARNING: some of potential function is set to zero cause of less than 1e-30. + WARNING: some of potential function is set to zero cause of less than 1e-30. + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + Warning: the number of valence electrons in pseudopotential > 2 for Ca: [Ar] 4s2 + Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. + If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + UNIFORM GRID DIM : 64 * 64 * 64 + UNIFORM GRID DIM(BIG): 16 * 16 * 16 + DONE(0.215534 SEC) : SYMMETRY + DONE(0.215628 SEC) : SETUP UNITCELL + DONE(0.35784 SEC) : INIT K-POINTS + ---------------------------------------------------------------- + Cell relaxation calculations + ---------------------------------------------------------------- + SPIN KPOINTS PROCESSES THREADS/PROC THREADS/TOTAL + 1 6 24 1 24 + ---------------------------------------------------------------- + Use Systematically Improvable Atomic bases + ---------------------------------------------------------------- + TOTAL NBASE 46 + ELEMENT ORBITALS NBASE NATOM + Ca 4s2p1d-10au 15 1 + Mg 2s1p-9au 5 1 + O 2s2p1d-6au 13 2 + ---------------------------------------------------------------- + Initial plane wave basis and FFT box + ---------------------------------------------------------------- + DONE(0.365841 SEC) : INIT PLANEWAVE + START CHARGE : ATOMIC + DONE(1.04442 SEC) : CHARGE + DONE(1.06694 SEC) : POTENTIALS + + ================================================================ + RELAX STEP: 1 (CELL_CHANGE# 1 IONS_CHANGE# 1) + ================================================================ + DONE(1.23326 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -1.97991006e+03 0.00000000e+00 1.5477e-01 1.58 + GE2 -1.98279076e+03 -2.88069382e+00 1.3165e-01 1.52 + GE3 -1.98489200e+03 -2.10124336e+00 1.9032e-02 1.50 + GE4 -1.98488394e+03 8.06318782e-03 7.1435e-03 1.55 + GE5 -1.98489035e+03 -6.41602874e-03 9.1846e-04 1.54 + GE6 -1.98489041e+03 -5.66948765e-05 1.2663e-04 1.55 + GE7 -1.98489041e+03 -1.40500355e-06 6.3210e-05 1.58 + GE8 -1.98489041e+03 -3.81853039e-07 1.8052e-06 1.55 + GE9 -1.98489041e+03 -3.10904545e-10 1.2471e-07 1.56 + GE10 -1.98489041e+03 -2.32018317e-12 2.0635e-08 1.55 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 608.8282004418 13.1185772454 13.1185772454 + 13.1185772454 608.8282004418 -13.1185772454 + 13.1185772454 -13.1185772454 608.8282004418 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 608.828200 kbar + ETOT DIFF (eV) : 0.000000 + LARGEST GRAD (eV/Angstrom) : 2.066704 + DONE(18.423108 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 2 (CELL_CHANGE# 2 IONS_CHANGE# 1) + ================================================================ + DONE(18.478119 SEC) : LOCAL POTENTIAL + DONE(18.527458 SEC) : SYMMETRY + DONE(18.527791 SEC) : INIT K-POINTS + DONE(18.722903 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -1.98528818e+03 0.00000000e+00 4.8843e-02 0.73 + GE2 -1.98564632e+03 -3.58138439e-01 4.0154e-02 0.66 + GE3 -1.98582226e+03 -1.75944828e-01 5.5069e-03 0.68 + GE4 -1.98582176e+03 5.03875311e-04 2.5428e-03 0.67 + GE5 -1.98582217e+03 -4.07507636e-04 3.7567e-04 0.65 + GE6 -1.98582217e+03 -9.00567033e-06 7.8431e-05 0.66 + GE7 -1.98582218e+03 -6.32879457e-07 1.3772e-05 0.67 + GE8 -1.98582218e+03 -2.04129715e-08 8.5382e-07 0.66 + GE9 -1.98582218e+03 -1.77880710e-11 8.4083e-08 0.68 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -180.3484429645 -0.1263584412 -0.1263584412 + -0.1263584412 -180.3484429645 0.1263584412 + -0.1263584412 0.1263584412 -180.3484429645 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -180.348443 kbar + ETOT DIFF (eV) : -0.931762 + LARGEST GRAD (eV/Angstrom) : 0.612885 + DONE(26.174338 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 3 (CELL_CHANGE# 3 IONS_CHANGE# 1) + ================================================================ + DONE(26.227870 SEC) : LOCAL POTENTIAL + DONE(26.276481 SEC) : SYMMETRY + DONE(26.276812 SEC) : INIT K-POINTS + DONE(26.492580 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -1.98503455e+03 0.00000000e+00 7.6909e-02 1.05 + GE2 -1.98650612e+03 -1.47156990e+00 5.7379e-02 0.98 + GE3 -1.98677689e+03 -2.70776607e-01 1.1254e-02 0.98 + GE4 -1.98679324e+03 -1.63435275e-02 2.2774e-03 0.97 + GE5 -1.98679351e+03 -2.73671794e-04 5.9399e-04 0.99 + GE6 -1.98679357e+03 -5.38402816e-05 1.0368e-04 0.98 + GE7 -1.98679357e+03 -1.06959593e-06 1.5690e-05 0.98 + GE8 -1.98679357e+03 -9.66704318e-09 9.6051e-07 0.97 + GE9 -1.98679357e+03 -4.06032055e-11 1.7294e-07 0.98 + GE10 -1.98679357e+03 -2.32018317e-12 9.6062e-09 0.98 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -11.0583165757 -1.2236628725 -1.2236628725 + -1.2236628725 -11.0583165757 1.2236628725 + -1.2236628725 1.2236628725 -11.0583165757 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -11.058317 kbar + ETOT DIFF (eV) : -0.971392 + LARGEST GRAD (eV/Angstrom) : 0.028497 + DONE(38.005425 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 4 (CELL_CHANGE# 4 IONS_CHANGE# 1) + ================================================================ + DONE(38.058950 SEC) : LOCAL POTENTIAL + DONE(38.106938 SEC) : SYMMETRY + DONE(38.107274 SEC) : INIT K-POINTS + DONE(38.326527 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -1.98669609e+03 0.00000000e+00 2.1530e-02 1.04 + GE2 -1.98677114e+03 -7.50519652e-02 1.3145e-02 0.98 + GE3 -1.98679345e+03 -2.23134259e-02 2.1715e-03 0.98 + GE4 -1.98679355e+03 -9.37190877e-05 5.7782e-04 0.97 + GE5 -1.98679357e+03 -1.98237893e-05 6.5988e-05 0.99 + GE6 -1.98679357e+03 -7.88220361e-08 1.3791e-05 0.98 + GE7 -1.98679357e+03 -7.11638848e-09 9.3002e-07 0.99 + GE8 -1.98679357e+03 -1.54678878e-11 1.0975e-07 0.98 + GE9 -1.98679357e+03 7.73394390e-13 2.1355e-08 0.99 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -11.0582980791 -1.2236623345 -1.2236623345 + -1.2236623345 -11.0582980791 1.2236623345 + -1.2236623345 1.2236623345 -11.0582980791 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -11.058298 kbar + ETOT DIFF (eV) : -0.000000 + LARGEST GRAD (eV/Angstrom) : 0.028492 + DONE(48.895744 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 5 (CELL_CHANGE# 5 IONS_CHANGE# 1) + ================================================================ + DONE(48.949050 SEC) : LOCAL POTENTIAL + DONE(48.996201 SEC) : SYMMETRY + DONE(48.996471 SEC) : INIT K-POINTS + DONE(49.216949 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -1.98679494e+03 0.00000000e+00 7.2921e-04 1.07 + GE2 -1.98679502e+03 -8.56017428e-05 4.3157e-04 1.00 + GE3 -1.98679505e+03 -2.63540577e-05 8.6795e-05 1.00 + GE4 -1.98679505e+03 -3.26510870e-07 2.4891e-05 1.00 + GE5 -1.98679505e+03 -4.16055246e-08 2.9055e-06 1.00 + GE6 -1.98679505e+03 -1.95668781e-10 4.0002e-07 0.99 + GE7 -1.98679505e+03 -3.86697195e-13 4.6525e-08 0.94 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 3.1858234288 -0.5041458526 -0.5041458526 + -0.5041458526 3.1858234288 0.5041458526 + -0.5041458526 0.5041458526 3.1858234288 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 3.185823 kbar + ETOT DIFF (eV) : -0.001485 + LARGEST GRAD (eV/Angstrom) : 0.003210 + DONE(57.852664 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 6 (CELL_CHANGE# 6 IONS_CHANGE# 1) + ================================================================ + DONE(57.906029 SEC) : LOCAL POTENTIAL + DONE(57.953446 SEC) : SYMMETRY + DONE(57.953775 SEC) : INIT K-POINTS + DONE(58.169930 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -1.98679500e+03 0.00000000e+00 8.7814e-04 1.01 + GE2 -1.98679512e+03 -1.23328237e-04 5.1816e-04 0.94 + GE3 -1.98679516e+03 -3.81821141e-05 1.0510e-04 0.94 + GE4 -1.98679516e+03 -4.84175437e-07 3.0289e-05 0.95 + GE5 -1.98679516e+03 -6.20904218e-08 3.4607e-06 0.96 + GE6 -1.98679516e+03 -2.47486205e-10 4.8735e-07 0.97 + GE7 -1.98679516e+03 -3.86697195e-13 5.4584e-08 0.98 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 0.1838477257 -0.6548869974 -0.6548869974 + -0.6548869974 0.1838477257 0.6548869974 + -0.6548869974 0.6548869974 0.1838477257 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.183848 kbar + ETOT DIFF (eV) : -0.000107 + LARGEST GRAD (eV/Angstrom) : 0.003464 + DONE(66.559982 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 7 (CELL_CHANGE# 7 IONS_CHANGE# 1) + ================================================================ + DONE(66.613381 SEC) : LOCAL POTENTIAL + DONE(66.660988 SEC) : SYMMETRY + DONE(66.661292 SEC) : INIT K-POINTS + DONE(66.876784 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -1.98679517e+03 0.00000000e+00 1.9168e-04 1.02 + GE2 -1.98679517e+03 -4.99605158e-06 9.2049e-05 0.92 + GE3 -1.98679517e+03 -1.48005297e-06 3.5882e-05 0.96 + GE4 -1.98679517e+03 -1.10064849e-07 8.0612e-06 0.96 + GE5 -1.98679517e+03 -1.98336991e-09 1.0896e-06 0.95 + GE6 -1.98679517e+03 -6.18715512e-12 8.8640e-08 0.96 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 0.0359529906 -0.2153328712 -0.2153328712 + -0.2153328712 0.0359529906 0.2153328712 + -0.2153328712 0.2153328712 0.0359529906 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.035953 kbar + ETOT DIFF (eV) : -0.000017 + LARGEST GRAD (eV/Angstrom) : 0.001289 + + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Geometry relaxation thresholds are reached within 6 steps. + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + TIME STATISTICS +-------------------------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +-------------------------------------------------------------------- + total 74.28 75 0.99 100.00 + Driver atomic_world 74.28 1 74.28 100.00 + ESolver_KS_LCAO before_all_runners 1.03 1 1.03 1.39 + Charge atomic_rho 0.75 14 0.05 1.01 + Relax_Driver relax_driver 73.21 1 73.21 98.56 + ESolver_KS runner 62.28 7 8.90 83.86 + ESolver_KS_LCAO before_scf 2.05 7 0.29 2.77 + Potential cal_veff 0.89 65 0.01 1.20 + PotXC cal_veff 0.80 65 0.01 1.07 + XC_Functional v_xc 0.95 79 0.01 1.27 + HSolverLCAO solve 58.24 58 1.00 78.41 + HamiltLCAO updateHk 31.68 348 0.09 42.65 + OperatorLCAO init 31.67 1740 0.02 42.64 + Veff contributeHR 31.27 58 0.54 42.10 + Gint cal_gint_vl 31.27 58 0.54 42.09 + Gint hr_gint_to_hR 3.10 58 0.05 4.17 + HSolverLCAO hamiltSolvePsiK 2.18 348 0.01 2.94 + DiagoElpa elpa_solve 1.64 348 0.00 2.21 + LCAO_domain dm2rho 24.19 58 0.42 32.57 + Gint cal_gint_rho 22.21 58 0.38 29.90 + ESolver_KS_LCAO cal_force 10.91 7 1.56 14.69 + Force_Stress_LCAO getForceStress 10.91 7 1.56 14.68 + Stress stress_loc 1.45 7 0.21 1.95 + Stress stress_cc 1.91 7 0.27 2.58 + Gint cal_gint_fvl 5.68 7 0.81 7.65 +-------------------------------------------------------------------- + + + START Time : Fri Jun 26 12:45:40 2026 + FINISH Time : Fri Jun 26 12:46:54 2026 + TOTAL Time : 74 + SEE INFORMATION IN : OUT.CaOMgO/ diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/2/str.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/2/str.out new file mode 100644 index 00000000000..afd7ca07d65 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/2/str.out @@ -0,0 +1,10 @@ +4.194000 0.000000 0.000000 +0.000000 4.194000 0.000000 +0.000000 0.000000 4.194000 +-1.000000 0.500000 0.500000 +-0.500000 0.500000 1.000000 +-0.500000 1.000000 0.500000 +-2.000000 2.000000 2.000000 Mg +-0.500000 0.500000 0.500000 O +-1.000000 1.000000 1.000000 Ca +-1.500000 1.500000 1.500000 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/2/str_relax.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/2/str_relax.out new file mode 100644 index 00000000000..b1379e48f51 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/2/str_relax.out @@ -0,0 +1,10 @@ +-4.55502375 2.27180494 2.27180494 +-2.27180494 2.27180494 4.55502375 +-2.27180494 4.55502375 2.27180494 +1 0 0 +0 1 0 +0 0 1 +0.5 0.5 0.5 Ca +0 0 0 Mg +0.2570970145 0.2570970145 0.2570970145 O +0.7429029855 0.7429029855 0.7429029855 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/20/INPUT b/interfaces/ATAT_interface/examples/CaO-MgO_maps/20/INPUT new file mode 100644 index 00000000000..b2e869024c5 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/20/INPUT @@ -0,0 +1,9 @@ +INPUT_PARAMETERS +suffix CaOMgO +calculation cell-relax +ecutwfc 100 +basis_type lcao +kspacing 0.5 +scf_nmax 100 +pseudo_dir /home/chenshengjun/ABACUS-pot/apns-pseudopotentials-v1 +orbital_dir /home/chenshengjun/ABACUS-pot/apns-orbitals-efficiency-v1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/20/KPT b/interfaces/ATAT_interface/examples/CaO-MgO_maps/20/KPT new file mode 100644 index 00000000000..dc57e654271 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/20/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +2 2 3 0 0 0 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/20/STRU b/interfaces/ATAT_interface/examples/CaO-MgO_maps/20/STRU new file mode 100644 index 00000000000..97856703b2f --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/20/STRU @@ -0,0 +1,40 @@ +ATOMIC_SPECIES +Ca 40.078 Ca.upf +Mg 24.305 Mg.PD04.PBE.UPF +O 15.999 O.upf + +NUMERICAL_ORBITAL +Ca_gga_10au_100Ry_4s2p1d.orb +Mg_gga_9au_100Ry_2s1p.orb +O_gga_6au_100Ry_2s2p1d.orb + +LATTICE_CONSTANT +1.889726 + +LATTICE_VECTORS +-4.194000000 -2.097000000 2.097000000 +-4.194000000 2.097000000 -2.097000000 +4.194000000 -2.097000000 -2.097000000 + +ATOMIC_POSITIONS +Direct + +Ca +0.0 +1 +0.500000000 0.500000000 1.000000000 1 1 1 + +Mg +0.0 +3 +1.000000000 1.000000000 1.000000000 1 1 1 +0.250000000 0.750000000 0.500000000 1 1 1 +0.750000000 0.250000000 0.500000000 1 1 1 + +O +0.0 +4 +0.750000000 0.750000000 1.000000000 1 1 1 +1.000000000 0.500000000 0.500000000 1 1 1 +0.500000000 1.000000000 0.500000000 1 1 1 +0.250000000 0.250000000 1.000000000 1 1 1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/20/energy b/interfaces/ATAT_interface/examples/CaO-MgO_maps/20/energy new file mode 100644 index 00000000000..e0724881178 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/20/energy @@ -0,0 +1 @@ +-2946.7264294647325187 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/20/log.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/20/log.out new file mode 100644 index 00000000000..1b01e2570f2 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/20/log.out @@ -0,0 +1,344 @@ + + ABACUS v3.11.0-beta.4 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: unknown + + Fri Jun 26 13:52:06 2026 + MAKE THE DIR : OUT.CaOMgO/ + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz (x2) + WARNING: some of potential function is set to zero cause of less than 1e-30. + WARNING: some of potential function is set to zero cause of less than 1e-30. + WARNING: some of potential function is set to zero cause of less than 1e-30. + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + Warning: the number of valence electrons in pseudopotential > 2 for Ca: [Ar] 4s2 + Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. + If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + UNIFORM GRID DIM : 64 * 64 * 64 + UNIFORM GRID DIM(BIG): 16 * 16 * 16 + DONE(0.215272 SEC) : SYMMETRY + DONE(0.215321 SEC) : SETUP UNITCELL + DONE(0.357425 SEC) : INIT K-POINTS + ---------------------------------------------------------------- + Cell relaxation calculations + ---------------------------------------------------------------- + SPIN KPOINTS PROCESSES THREADS/PROC THREADS/TOTAL + 1 6 24 1 24 + ---------------------------------------------------------------- + Use Systematically Improvable Atomic bases + ---------------------------------------------------------------- + TOTAL NBASE 82 + ELEMENT ORBITALS NBASE NATOM + Ca 4s2p1d-10au 15 1 + Mg 2s1p-9au 5 3 + O 2s2p1d-6au 13 4 + ---------------------------------------------------------------- + Initial plane wave basis and FFT box + ---------------------------------------------------------------- + DONE(0.380356 SEC) : INIT PLANEWAVE + START CHARGE : ATOMIC + DONE(1.02549 SEC) : CHARGE + DONE(1.05733 SEC) : POTENTIALS + + ================================================================ + RELAX STEP: 1 (CELL_CHANGE# 1 IONS_CHANGE# 1) + ================================================================ + DONE(1.29044 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -2.93596914e+03 0.00000000e+00 1.8614e-01 1.18 + GE2 -2.94185061e+03 -5.88146844e+00 1.4724e-01 1.11 + GE3 -2.94519551e+03 -3.34489377e+00 2.4153e-02 1.10 + GE4 -2.94518081e+03 1.46975766e-02 6.9436e-03 1.11 + GE5 -2.94519447e+03 -1.36666289e-02 2.5301e-03 1.10 + GE6 -2.94519600e+03 -1.52151572e-03 3.5330e-04 1.11 + GE7 -2.94519601e+03 -1.77067656e-05 6.5157e-05 1.13 + GE8 -2.94519601e+03 -1.03521546e-07 1.4383e-05 1.12 + GE9 -2.94519601e+03 -3.22667874e-08 1.0005e-06 1.11 + GE10 -2.94519601e+03 -3.48027476e-11 1.3840e-07 1.11 + GE11 -2.94519601e+03 7.73394390e-13 1.1678e-08 1.13 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 342.7980527818 -0.0000000000 -0.0000000000 + 0.0000000000 353.9776685986 -0.0000000000 + -0.0000000000 -0.0000000000 353.9776685986 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 350.251130 kbar + ETOT DIFF (eV) : 0.000000 + LARGEST GRAD (eV/Angstrom) : 2.324712 + DONE(15.134961 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 2 (CELL_CHANGE# 2 IONS_CHANGE# 1) + ================================================================ + DONE(15.196739 SEC) : LOCAL POTENTIAL + DONE(15.243970 SEC) : SYMMETRY + DONE(15.244331 SEC) : INIT K-POINTS + DONE(15.508845 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -2.94654124e+03 0.00000000e+00 1.6599e-02 0.84 + GE2 -2.94656868e+03 -2.74408744e-02 5.8445e-03 0.75 + GE3 -2.94657938e+03 -1.07077639e-02 3.3277e-03 0.74 + GE4 -2.94658268e+03 -3.29283564e-03 1.0866e-03 0.75 + GE5 -2.94658292e+03 -2.41537629e-04 5.6113e-04 0.75 + GE6 -2.94658299e+03 -7.10321077e-05 4.8577e-05 0.75 + GE7 -2.94658299e+03 -8.39972046e-08 5.7236e-06 0.74 + GE8 -2.94658299e+03 -6.42304041e-10 8.1257e-07 0.75 + GE9 -2.94658299e+03 -2.55220149e-11 4.7815e-08 0.76 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -89.2385392448 -0.0000000000 -0.0000000000 + -0.0000000000 -63.4107196213 -0.0000000000 + 0.0000000000 -0.0000000000 -63.4107196213 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -72.019993 kbar + ETOT DIFF (eV) : -1.386976 + LARGEST GRAD (eV/Angstrom) : 0.209016 + DONE(23.934715 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 3 (CELL_CHANGE# 3 IONS_CHANGE# 1) + ================================================================ + DONE(23.996601 SEC) : LOCAL POTENTIAL + DONE(24.043629 SEC) : SYMMETRY + DONE(24.043977 SEC) : INIT K-POINTS + DONE(24.325245 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -2.94662594e+03 0.00000000e+00 2.0679e-02 0.91 + GE2 -2.94667443e+03 -4.84965453e-02 6.8075e-03 0.81 + GE3 -2.94668813e+03 -1.36983552e-02 3.6776e-03 0.81 + GE4 -2.94669236e+03 -4.22520086e-03 1.1810e-03 0.81 + GE5 -2.94669267e+03 -3.12540423e-04 5.6723e-04 0.81 + GE6 -2.94669276e+03 -9.07692211e-05 5.1137e-05 0.81 + GE7 -2.94669276e+03 -5.08108514e-08 6.4139e-06 0.81 + GE8 -2.94669276e+03 -1.10634068e-09 9.7281e-07 0.81 + GE9 -2.94669276e+03 -3.40293532e-11 5.6008e-08 0.82 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -23.5169643962 0.0000000000 0.0000000000 + -0.0000000000 3.3287030315 0.0000000000 + -0.0000000000 0.0000000000 3.3287030315 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -5.619853 kbar + ETOT DIFF (eV) : -0.109770 + LARGEST GRAD (eV/Angstrom) : 0.512285 + DONE(33.416570 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 4 (CELL_CHANGE# 4 IONS_CHANGE# 1) + ================================================================ + DONE(33.478328 SEC) : LOCAL POTENTIAL + DONE(33.525801 SEC) : SYMMETRY + DONE(33.526155 SEC) : INIT K-POINTS + DONE(33.809772 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -2.94669010e+03 0.00000000e+00 4.2413e-03 0.91 + GE2 -2.94669194e+03 -1.84417248e-03 1.7763e-03 0.81 + GE3 -2.94669276e+03 -8.16432388e-04 6.9252e-04 0.82 + GE4 -2.94669284e+03 -7.67629014e-05 1.7842e-04 0.81 + GE5 -2.94669285e+03 -7.26374912e-06 1.1271e-04 0.81 + GE6 -2.94669285e+03 -3.44411277e-06 1.1375e-05 0.81 + GE7 -2.94669285e+03 -4.32327464e-09 1.2951e-06 0.81 + GE8 -2.94669285e+03 -3.78963251e-11 2.0952e-07 0.81 + GE9 -2.94669285e+03 3.48027476e-12 1.1731e-08 0.82 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -25.2585833015 0.0000000000 0.0000000000 + 0.0000000000 1.5781138558 -0.0000000000 + 0.0000000000 -0.0000000000 1.5781138558 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -7.367452 kbar + ETOT DIFF (eV) : -0.000090 + LARGEST GRAD (eV/Angstrom) : 0.504108 + DONE(42.885070 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 5 (CELL_CHANGE# 5 IONS_CHANGE# 1) + ================================================================ + DONE(42.946650 SEC) : LOCAL POTENTIAL + DONE(42.994010 SEC) : SYMMETRY + DONE(42.994369 SEC) : INIT K-POINTS + DONE(43.276977 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -2.94671487e+03 0.00000000e+00 2.2640e-03 0.91 + GE2 -2.94671551e+03 -6.36489082e-04 6.2429e-04 0.82 + GE3 -2.94671552e+03 -1.58604060e-05 3.4279e-04 0.82 + GE4 -2.94671556e+03 -4.33452196e-05 1.3473e-04 0.82 + GE5 -2.94671557e+03 -5.47725757e-06 3.7584e-05 0.81 + GE6 -2.94671557e+03 -4.23362663e-07 9.4270e-06 0.82 + GE7 -2.94671557e+03 -8.84067128e-09 6.2293e-07 0.81 + GE8 -2.94671557e+03 -2.74555009e-11 7.9248e-08 0.83 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -14.5141934993 -0.0000000000 -0.0000000000 + 0.0000000000 3.2657363549 0.0000000000 + -0.0000000000 0.0000000000 3.2657363549 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -2.660907 kbar + ETOT DIFF (eV) : -0.022722 + LARGEST GRAD (eV/Angstrom) : 0.289186 + DONE(51.584142 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 6 (CELL_CHANGE# 6 IONS_CHANGE# 1) + ================================================================ + DONE(51.645981 SEC) : LOCAL POTENTIAL + DONE(51.693161 SEC) : SYMMETRY + DONE(51.693534 SEC) : INIT K-POINTS + DONE(51.976591 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -2.94672582e+03 0.00000000e+00 6.3928e-04 0.91 + GE2 -2.94672587e+03 -5.13139053e-05 1.7631e-04 0.82 + GE3 -2.94672588e+03 -7.16374729e-07 1.0466e-04 0.82 + GE4 -2.94672588e+03 -2.61348797e-06 4.5918e-05 0.81 + GE5 -2.94672588e+03 -3.63337204e-07 3.6136e-06 0.82 + GE6 -2.94672588e+03 -6.53904957e-10 2.8582e-06 0.82 + GE7 -2.94672588e+03 -1.77378003e-09 1.6083e-07 0.82 + GE8 -2.94672588e+03 -2.32018317e-12 2.1564e-08 0.84 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 2.1471662842 0.0000000000 0.0000000000 + -0.0000000000 5.6068719803 -0.0000000000 + 0.0000000000 -0.0000000000 5.6068719803 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 4.453637 kbar + ETOT DIFF (eV) : -0.010308 + LARGEST GRAD (eV/Angstrom) : 0.016838 + DONE(60.322721 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 7 (CELL_CHANGE# 7 IONS_CHANGE# 1) + ================================================================ + DONE(60.384370 SEC) : LOCAL POTENTIAL + DONE(60.431806 SEC) : SYMMETRY + DONE(60.432160 SEC) : INIT K-POINTS + DONE(60.715969 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -2.94672523e+03 0.00000000e+00 2.7491e-03 0.91 + GE2 -2.94672624e+03 -1.01269983e-03 7.7973e-04 0.82 + GE3 -2.94672628e+03 -3.62651188e-05 4.5182e-04 0.82 + GE4 -2.94672635e+03 -6.70909518e-05 1.5454e-04 0.82 + GE5 -2.94672636e+03 -7.57744291e-06 4.7152e-05 0.83 + GE6 -2.94672636e+03 -6.39010541e-07 1.1057e-05 0.83 + GE7 -2.94672636e+03 -1.26229565e-08 7.3279e-07 0.82 + GE8 -2.94672636e+03 -4.02165083e-11 9.8374e-08 0.83 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -1.2230830313 -0.0000000000 -0.0000000000 + 0.0000000000 -0.6266021631 0.0000000000 + 0.0000000000 0.0000000000 -0.6266021631 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.825429 kbar + ETOT DIFF (eV) : -0.000478 + LARGEST GRAD (eV/Angstrom) : 0.029569 + DONE(69.059257 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 8 (CELL_CHANGE# 8 IONS_CHANGE# 1) + ================================================================ + DONE(69.121161 SEC) : LOCAL POTENTIAL + DONE(69.168396 SEC) : SYMMETRY + DONE(69.168743 SEC) : INIT K-POINTS + DONE(69.455802 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -2.94672635e+03 0.00000000e+00 3.5957e-04 0.91 + GE2 -2.94672636e+03 -7.35320339e-06 1.6851e-04 0.82 + GE3 -2.94672637e+03 -8.64447736e-06 6.9763e-05 0.82 + GE4 -2.94672637e+03 -8.21861470e-07 1.9760e-05 0.82 + GE5 -2.94672637e+03 -1.28182386e-07 8.2372e-06 0.82 + GE6 -2.94672637e+03 -1.24984400e-08 1.1762e-06 0.82 + GE7 -2.94672637e+03 -5.41376073e-12 9.1881e-08 0.84 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -0.7281350631 0.0000000000 0.0000000000 + -0.0000000000 0.2830887507 0.0000000000 + 0.0000000000 0.0000000000 0.2830887507 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.053986 kbar + ETOT DIFF (eV) : -0.000014 + LARGEST GRAD (eV/Angstrom) : 0.027692 + DONE(76.969089 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 9 (CELL_CHANGE# 9 IONS_CHANGE# 1) + ================================================================ + DONE(77.030960 SEC) : LOCAL POTENTIAL + DONE(77.078147 SEC) : SYMMETRY + DONE(77.078594 SEC) : INIT K-POINTS + DONE(77.361239 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -2.94672643e+03 0.00000000e+00 1.5468e-04 0.92 + GE2 -2.94672643e+03 -2.21219605e-06 4.7715e-05 0.81 + GE3 -2.94672643e+03 -1.07121697e-07 3.2403e-05 0.81 + GE4 -2.94672643e+03 -3.20445911e-07 9.8551e-06 0.82 + GE5 -2.94672643e+03 -1.95958804e-08 1.0600e-06 0.81 + GE6 -2.94672643e+03 -5.52976989e-11 6.3828e-07 0.81 + GE7 -2.94672643e+03 -7.26990727e-11 3.8135e-08 0.83 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -0.2310543284 -0.0000000000 -0.0000000000 + -0.0000000000 0.0961830747 -0.0000000000 + 0.0000000000 -0.0000000000 0.0961830747 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.012896 kbar + ETOT DIFF (eV) : -0.000060 + LARGEST GRAD (eV/Angstrom) : 0.010264 + + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Geometry relaxation thresholds are reached within 8 steps. + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + TIME STATISTICS +-------------------------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +-------------------------------------------------------------------- + total 84.84 95 0.89 100.00 + Driver atomic_world 84.84 1 84.84 100.00 + ESolver_KS_LCAO before_all_runners 1.02 1 1.02 1.20 + Charge atomic_rho 1.08 18 0.06 1.27 + Relax_Driver relax_driver 83.79 1 83.79 98.75 + ESolver_KS runner 69.61 9 7.73 82.04 + ESolver_KS_LCAO before_scf 3.35 9 0.37 3.94 + Potential cal_veff 1.21 85 0.01 1.43 + PotXC cal_veff 1.08 85 0.01 1.27 + XC_Functional v_xc 1.29 103 0.01 1.52 + Symmetry_rho begin 1.09 85 0.01 1.28 + HSolverLCAO solve 63.09 76 0.83 74.36 + HamiltLCAO updateHk 31.19 456 0.07 36.77 + OperatorLCAO init 31.19 2280 0.01 36.76 + Veff contributeHR 30.40 76 0.40 35.83 + Gint cal_gint_vl 30.40 76 0.40 35.82 + Gint hr_gint_to_hR 3.09 76 0.04 3.64 + HSolverLCAO hamiltSolvePsiK 4.76 456 0.01 5.61 + DiagoElpa elpa_solve 4.00 456 0.01 4.71 + LCAO_domain dm2rho 26.74 76 0.35 31.51 + Gint cal_gint_rho 25.22 76 0.33 29.73 + Gint dm_2d_to_gint 1.08 85 0.01 1.28 + ESolver_KS_LCAO cal_force 14.15 9 1.57 16.68 + Force_Stress_LCAO getForceStress 14.15 9 1.57 16.68 + Stress stress_loc 2.15 9 0.24 2.53 + Stress stress_cc 2.84 9 0.32 3.35 + Gint cal_gint_fvl 6.14 9 0.68 7.24 +-------------------------------------------------------------------- + + + START Time : Fri Jun 26 13:52:06 2026 + FINISH Time : Fri Jun 26 13:53:30 2026 + TOTAL Time : 84 + SEE INFORMATION IN : OUT.CaOMgO/ diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/20/str.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/20/str.out new file mode 100644 index 00000000000..bb69c3bde87 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/20/str.out @@ -0,0 +1,14 @@ +4.194000 0.000000 0.000000 +0.000000 4.194000 0.000000 +0.000000 0.000000 4.194000 +-1.000000 -0.500000 0.500000 +-1.000000 0.500000 -0.500000 +1.000000 -0.500000 -0.500000 +-1.000000 -0.500000 -0.500000 Mg +-0.500000 -0.500000 -0.500000 O +-0.500000 -0.000000 -0.500000 Mg +-1.000000 -0.500000 0.000000 O +-0.500000 -0.500000 -0.000000 Mg +-1.000000 0.000000 -0.500000 O +0.000000 -0.500000 -0.500000 Ca +0.500000 -0.500000 -0.500000 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/20/str_relax.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/20/str_relax.out new file mode 100644 index 00000000000..c9e69d571cc --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/20/str_relax.out @@ -0,0 +1,14 @@ +-4.38437213 -2.23584986 2.23584986 +-4.38437213 2.23584986 -2.23584986 +4.38437213 -2.23584986 -2.23584986 +1 0 0 +0 1 0 +0 0 1 +0.5 0.5 0 Ca +0 0 0 Mg +0.25 0.75 0.5 Mg +0.75 0.25 0.5 Mg +0.7636463798000001 0.7636463798000001 0 O +0 0.5 0.5 O +0.5 0 0.5 O +0.2363536202 0.2363536202 0 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/25/INPUT b/interfaces/ATAT_interface/examples/CaO-MgO_maps/25/INPUT new file mode 100644 index 00000000000..b2e869024c5 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/25/INPUT @@ -0,0 +1,9 @@ +INPUT_PARAMETERS +suffix CaOMgO +calculation cell-relax +ecutwfc 100 +basis_type lcao +kspacing 0.5 +scf_nmax 100 +pseudo_dir /home/chenshengjun/ABACUS-pot/apns-pseudopotentials-v1 +orbital_dir /home/chenshengjun/ABACUS-pot/apns-orbitals-efficiency-v1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/25/KPT b/interfaces/ATAT_interface/examples/CaO-MgO_maps/25/KPT new file mode 100644 index 00000000000..a50ead0ddd2 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/25/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +3 3 1 0 0 0 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/25/STRU b/interfaces/ATAT_interface/examples/CaO-MgO_maps/25/STRU new file mode 100644 index 00000000000..d09da528894 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/25/STRU @@ -0,0 +1,40 @@ +ATOMIC_SPECIES +Ca 40.078 Ca.upf +Mg 24.305 Mg.PD04.PBE.UPF +O 15.999 O.upf + +NUMERICAL_ORBITAL +Ca_gga_10au_100Ry_4s2p1d.orb +Mg_gga_9au_100Ry_2s1p.orb +O_gga_6au_100Ry_2s2p1d.orb + +LATTICE_CONSTANT +1.889726 + +LATTICE_VECTORS +-2.097000000 -2.097000000 0.000000000 +2.097000000 -2.097000000 0.000000000 +0.000000000 0.000000000 8.388000000 + +ATOMIC_POSITIONS +Direct + +Ca +0.0 +2 +0.500000000 0.500000000 0.750000000 1 1 1 +1.000000000 1.000000000 0.500000000 1 1 1 + +Mg +0.0 +2 +0.500000000 0.500000000 0.250000000 1 1 1 +1.000000000 1.000000000 1.000000000 1 1 1 + +O +0.0 +4 +0.500000000 0.500000000 1.000000000 1 1 1 +0.500000000 0.500000000 0.500000000 1 1 1 +1.000000000 1.000000000 0.750000000 1 1 1 +1.000000000 1.000000000 0.250000000 1 1 1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/25/energy b/interfaces/ATAT_interface/examples/CaO-MgO_maps/25/energy new file mode 100644 index 00000000000..11a51c85d23 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/25/energy @@ -0,0 +1 @@ +-3973.4261686920558532 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/25/log.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/25/log.out new file mode 100644 index 00000000000..59e2ad7b40c --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/25/log.out @@ -0,0 +1,590 @@ + + ABACUS v3.11.0-beta.4 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: unknown + + Fri Jun 26 13:17:29 2026 + MAKE THE DIR : OUT.CaOMgO/ + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz (x2) + WARNING: some of potential function is set to zero cause of less than 1e-30. + WARNING: some of potential function is set to zero cause of less than 1e-30. + WARNING: some of potential function is set to zero cause of less than 1e-30. + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + Warning: the number of valence electrons in pseudopotential > 2 for Ca: [Ar] 4s2 + Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. + If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + UNIFORM GRID DIM : 36 * 36 * 108 + UNIFORM GRID DIM(BIG): 9 * 9 * 36 + DONE(0.20017 SEC) : SYMMETRY + DONE(0.200265 SEC) : SETUP UNITCELL + DONE(0.338103 SEC) : INIT K-POINTS + ---------------------------------------------------------------- + Cell relaxation calculations + ---------------------------------------------------------------- + SPIN KPOINTS PROCESSES THREADS/PROC THREADS/TOTAL + 1 3 24 1 24 + ---------------------------------------------------------------- + Use Systematically Improvable Atomic bases + ---------------------------------------------------------------- + TOTAL NBASE 92 + ELEMENT ORBITALS NBASE NATOM + Ca 4s2p1d-10au 15 2 + Mg 2s1p-9au 5 2 + O 2s2p1d-6au 13 4 + ---------------------------------------------------------------- + Initial plane wave basis and FFT box + ---------------------------------------------------------------- + DONE(0.343299 SEC) : INIT PLANEWAVE + START CHARGE : ATOMIC + DONE(1.0176 SEC) : CHARGE + DONE(1.0492 SEC) : POTENTIALS + + ================================================================ + RELAX STEP: 1 (CELL_CHANGE# 1 IONS_CHANGE# 1) + ================================================================ + DONE(1.25799 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.95962808e+03 0.00000000e+00 1.5542e-01 0.91 + GE2 -3.96458455e+03 -4.95647774e+00 1.3716e-01 0.78 + GE3 -3.96946074e+03 -4.87618157e+00 2.1132e-02 0.78 + GE4 -3.96948036e+03 -1.96249365e-02 1.4353e-02 0.78 + GE5 -3.96950327e+03 -2.29085896e-02 4.4508e-03 0.78 + GE6 -3.96950767e+03 -4.39707326e-03 8.8644e-04 0.78 + GE7 -3.96950773e+03 -5.92787442e-05 2.9904e-04 0.78 + GE8 -3.96950774e+03 -1.14492006e-05 1.1369e-04 0.78 + GE9 -3.96950774e+03 -1.18569635e-06 2.1914e-05 0.78 + GE10 -3.96950774e+03 -1.10610866e-07 2.0240e-06 0.79 + GE11 -3.96950774e+03 -4.34647647e-10 2.3666e-07 0.78 + GE12 -3.96950774e+03 -6.96054951e-12 2.2543e-08 0.80 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 625.0700906417 0.0000000000 0.0000000000 + 0.0000000000 625.0700906417 0.0000000000 + 0.0000000000 0.0000000000 600.1291002320 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 616.756427 kbar + ETOT DIFF (eV) : 0.000000 + LARGEST GRAD (eV/Angstrom) : 2.218511 + DONE(12.060868 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 2 (CELL_CHANGE# 2 IONS_CHANGE# 1) + ================================================================ + DONE(12.126288 SEC) : LOCAL POTENTIAL + DONE(12.173757 SEC) : SYMMETRY + DONE(12.174067 SEC) : INIT K-POINTS + DONE(12.455025 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97233598e+03 0.00000000e+00 9.4708e-03 0.76 + GE2 -3.97236269e+03 -2.67054093e-02 5.4125e-03 0.62 + GE3 -3.97236791e+03 -5.22288250e-03 1.3107e-03 0.63 + GE4 -3.97236890e+03 -9.92560713e-04 8.5013e-04 0.63 + GE5 -3.97236894e+03 -3.71461372e-05 3.9240e-04 0.63 + GE6 -3.97236894e+03 -1.27597700e-06 1.5919e-04 0.63 + GE7 -3.97236894e+03 -3.47272565e-06 3.1054e-05 0.63 + GE8 -3.97236894e+03 -1.22230343e-07 5.5355e-06 0.64 + GE9 -3.97236894e+03 -4.31012694e-09 3.6466e-07 0.63 + GE10 -3.97236894e+03 -2.01082541e-11 5.5637e-08 0.64 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 242.5845918653 0.0000000000 0.0000000000 + 0.0000000000 242.5845918653 -0.0000000000 + 0.0000000000 -0.0000000000 209.2677509485 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 231.478978 kbar + ETOT DIFF (eV) : -2.861204 + LARGEST GRAD (eV/Angstrom) : 1.059146 + DONE(20.485467 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 3 (CELL_CHANGE# 3 IONS_CHANGE# 1) + ================================================================ + DONE(20.551159 SEC) : LOCAL POTENTIAL + DONE(20.598514 SEC) : SYMMETRY + DONE(20.598822 SEC) : INIT K-POINTS + DONE(20.859327 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97317969e+03 0.00000000e+00 3.4980e-03 0.65 + GE2 -3.97318191e+03 -2.21910632e-03 2.0891e-03 0.53 + GE3 -3.97318384e+03 -1.92443346e-03 6.3299e-04 0.53 + GE4 -3.97318401e+03 -1.72894836e-04 2.3670e-04 0.53 + GE5 -3.97318401e+03 -6.29139322e-07 9.8344e-05 0.54 + GE6 -3.97318401e+03 -1.62305011e-06 6.3993e-05 0.53 + GE7 -3.97318401e+03 -4.44171999e-07 6.7507e-06 0.53 + GE8 -3.97318401e+03 -5.49651393e-09 2.2281e-06 0.53 + GE9 -3.97318401e+03 -6.46557710e-10 1.4605e-07 0.53 + GE10 -3.97318401e+03 6.96054951e-12 1.5595e-08 0.55 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 61.1103142303 0.0000000000 0.0000000000 + 0.0000000000 61.1103142303 0.0000000000 + 0.0000000000 0.0000000000 26.3799663097 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 49.533532 kbar + ETOT DIFF (eV) : -0.815071 + LARGEST GRAD (eV/Angstrom) : 0.587188 + DONE(27.830669 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 4 (CELL_CHANGE# 4 IONS_CHANGE# 1) + ================================================================ + DONE(27.896427 SEC) : LOCAL POTENTIAL + DONE(27.943613 SEC) : SYMMETRY + DONE(27.943890 SEC) : INIT K-POINTS + DONE(28.195682 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97324617e+03 0.00000000e+00 4.5672e-03 0.63 + GE2 -3.97325186e+03 -5.69385027e-03 2.8331e-03 0.51 + GE3 -3.97325325e+03 -1.38711388e-03 6.6579e-04 0.51 + GE4 -3.97325340e+03 -1.49758679e-04 5.0573e-04 0.50 + GE5 -3.97325341e+03 -4.93837531e-06 2.4453e-04 0.52 + GE6 -3.97325341e+03 4.40133334e-07 1.2974e-04 0.51 + GE7 -3.97325341e+03 -2.05542784e-06 1.1138e-05 0.51 + GE8 -3.97325341e+03 -1.38615477e-08 3.4347e-06 0.51 + GE9 -3.97325341e+03 -1.98375661e-09 2.5957e-07 0.50 + GE10 -3.97325341e+03 1.54678878e-12 4.0346e-08 0.52 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 12.8221559519 0.0000000000 0.0000000000 + 0.0000000000 12.8221559519 0.0000000000 + -0.0000000000 0.0000000000 -21.5378389672 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 1.368824 kbar + ETOT DIFF (eV) : -0.069393 + LARGEST GRAD (eV/Angstrom) : 0.616836 + DONE(34.904284 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 5 (CELL_CHANGE# 5 IONS_CHANGE# 1) + ================================================================ + DONE(34.970412 SEC) : LOCAL POTENTIAL + DONE(35.018123 SEC) : SYMMETRY + DONE(35.018418 SEC) : INIT K-POINTS + DONE(35.267896 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97311492e+03 0.00000000e+00 2.5460e-03 0.58 + GE2 -3.97311671e+03 -1.79942103e-03 1.7646e-03 0.46 + GE3 -3.97311738e+03 -6.68941504e-04 4.3213e-04 0.46 + GE4 -3.97311738e+03 -1.12965852e-06 1.9909e-04 0.46 + GE5 -3.97311739e+03 -8.70641774e-07 8.3259e-05 0.46 + GE6 -3.97311739e+03 -5.36652180e-07 2.8647e-05 0.46 + GE7 -3.97311739e+03 -1.21277521e-07 8.2654e-06 0.46 + GE8 -3.97311739e+03 -2.53039177e-08 1.8276e-06 0.46 + GE9 -3.97311739e+03 -6.07887991e-10 1.9626e-07 0.46 + GE10 -3.97311739e+03 -1.00541271e-11 2.4070e-08 0.47 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -63.1397066541 0.0000000000 0.0000000000 + 0.0000000000 -63.1397066541 -0.0000000000 + 0.0000000000 -0.0000000000 -95.6191684519 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -73.966194 kbar + ETOT DIFF (eV) : 0.136021 + LARGEST GRAD (eV/Angstrom) : 0.677987 + DONE(41.443440 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 6 (CELL_CHANGE# 6 IONS_CHANGE# 1) + ================================================================ + DONE(41.509111 SEC) : LOCAL POTENTIAL + DONE(41.556756 SEC) : SYMMETRY + DONE(41.557046 SEC) : INIT K-POINTS + DONE(41.805835 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97324930e+03 0.00000000e+00 6.0231e-03 0.60 + GE2 -3.97326211e+03 -1.28117683e-02 4.5030e-03 0.48 + GE3 -3.97326578e+03 -3.66227331e-03 1.3353e-03 0.48 + GE4 -3.97326577e+03 7.87939851e-06 6.1785e-04 0.48 + GE5 -3.97326577e+03 -6.09003303e-06 2.4063e-04 0.48 + GE6 -3.97326578e+03 -6.16685043e-06 1.4418e-04 0.48 + GE7 -3.97326578e+03 -2.84318726e-06 1.4130e-05 0.48 + GE8 -3.97326578e+03 -3.42528642e-08 3.7981e-06 0.49 + GE9 -3.97326578e+03 -2.39597582e-09 4.7770e-07 0.48 + GE10 -3.97326578e+03 -9.28073268e-12 5.7711e-08 0.50 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -33.9775538250 0.0000000000 -0.0000000000 + 0.0000000000 -33.9775538250 0.0000000000 + -0.0000000000 0.0000000000 -61.9525834160 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -43.302564 kbar + ETOT DIFF (eV) : -0.148398 + LARGEST GRAD (eV/Angstrom) : 0.564923 + DONE(48.204744 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 7 (CELL_CHANGE# 7 IONS_CHANGE# 1) + ================================================================ + DONE(48.270280 SEC) : LOCAL POTENTIAL + DONE(48.317913 SEC) : SYMMETRY + DONE(48.318204 SEC) : INIT K-POINTS + DONE(48.570731 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97334968e+03 0.00000000e+00 6.0893e-04 0.65 + GE2 -3.97334972e+03 -4.43578667e-05 3.1765e-04 0.53 + GE3 -3.97334973e+03 -1.69020858e-06 1.2540e-04 0.52 + GE4 -3.97334973e+03 -7.93977895e-06 8.4254e-05 0.53 + GE5 -3.97334973e+03 -3.96442738e-07 2.6184e-05 0.51 + GE6 -3.97334973e+03 -1.64654892e-07 6.8801e-06 0.52 + GE7 -3.97334973e+03 -7.78653472e-09 1.0786e-06 0.51 + GE8 -3.97334973e+03 -1.34570624e-10 2.3021e-07 0.52 + GE9 -3.97334973e+03 -4.64036634e-12 3.2270e-08 0.53 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 12.3120244481 0.0000000000 -0.0000000000 + 0.0000000000 12.3120244481 0.0000000000 + 0.0000000000 0.0000000000 -3.9809646456 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 6.881028 kbar + ETOT DIFF (eV) : -0.083950 + LARGEST GRAD (eV/Angstrom) : 0.387059 + DONE(54.884318 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 8 (CELL_CHANGE# 8 IONS_CHANGE# 1) + ================================================================ + DONE(54.950022 SEC) : LOCAL POTENTIAL + DONE(54.997481 SEC) : SYMMETRY + DONE(54.997775 SEC) : INIT K-POINTS + DONE(55.248441 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97334880e+03 0.00000000e+00 2.1798e-03 0.64 + GE2 -3.97334973e+03 -9.34312945e-04 1.4483e-03 0.51 + GE3 -3.97335001e+03 -2.79546369e-04 4.9493e-04 0.52 + GE4 -3.97335003e+03 -1.93510817e-05 2.2370e-04 0.51 + GE5 -3.97335003e+03 -2.14389565e-06 5.9206e-05 0.52 + GE6 -3.97335003e+03 -1.88472114e-06 2.7474e-05 0.51 + GE7 -3.97335003e+03 -1.16897789e-07 3.1110e-06 0.51 + GE8 -3.97335003e+03 -1.23820442e-09 6.3254e-07 0.51 + GE9 -3.97335003e+03 -4.40834802e-11 1.1022e-07 0.51 + GE10 -3.97335003e+03 0.00000000e+00 1.9241e-08 0.52 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 15.9530410940 0.0000000000 0.0000000000 + 0.0000000000 15.9530410940 0.0000000000 + 0.0000000000 0.0000000000 0.7871777423 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 10.897753 kbar + ETOT DIFF (eV) : -0.000299 + LARGEST GRAD (eV/Angstrom) : 0.394294 + DONE(62.028231 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 9 (CELL_CHANGE# 9 IONS_CHANGE# 1) + ================================================================ + DONE(62.094027 SEC) : LOCAL POTENTIAL + DONE(62.141670 SEC) : SYMMETRY + DONE(62.141965 SEC) : INIT K-POINTS + DONE(62.393964 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97337264e+03 0.00000000e+00 1.7142e-03 0.64 + GE2 -3.97337314e+03 -4.97270038e-04 6.0460e-04 0.52 + GE3 -3.97337323e+03 -9.04770393e-05 2.7685e-04 0.52 + GE4 -3.97337326e+03 -2.55245238e-05 7.6760e-05 0.52 + GE5 -3.97337326e+03 -9.79789378e-07 2.3306e-05 0.52 + GE6 -3.97337326e+03 2.78197696e-08 9.6122e-06 0.52 + GE7 -3.97337326e+03 -7.24670544e-09 7.1598e-06 0.52 + GE8 -3.97337326e+03 -6.17091384e-09 1.0197e-06 0.52 + GE9 -3.97337326e+03 -1.91028414e-10 7.4435e-08 0.53 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 13.2419596172 0.0000000000 0.0000000000 + 0.0000000000 13.2419596172 -0.0000000000 + 0.0000000000 -0.0000000000 3.2665340757 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 9.916818 kbar + ETOT DIFF (eV) : -0.023226 + LARGEST GRAD (eV/Angstrom) : 0.348170 + DONE(68.697614 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 10 (CELL_CHANGE# 10 IONS_CHANGE# 1) + ================================================================ + DONE(68.763000 SEC) : LOCAL POTENTIAL + DONE(68.810182 SEC) : SYMMETRY + DONE(68.810428 SEC) : INIT K-POINTS + DONE(69.062534 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97340975e+03 0.00000000e+00 3.5484e-03 0.64 + GE2 -3.97341162e+03 -1.86262220e-03 1.2320e-03 0.52 + GE3 -3.97341205e+03 -4.34384710e-04 5.9827e-04 0.51 + GE4 -3.97341216e+03 -1.12643816e-04 1.3450e-04 0.54 + GE5 -3.97341217e+03 -3.57757086e-06 3.4591e-05 0.52 + GE6 -3.97341217e+03 3.16233232e-08 1.3451e-05 0.52 + GE7 -3.97341217e+03 -2.47664086e-08 1.1664e-05 0.52 + GE8 -3.97341217e+03 -1.67679638e-08 1.7552e-06 0.52 + GE9 -3.97341217e+03 -4.60943057e-10 9.7289e-08 0.54 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 5.7281583386 0.0000000000 0.0000000000 + 0.0000000000 5.7281583386 0.0000000000 + 0.0000000000 0.0000000000 15.7741506248 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 9.076822 kbar + ETOT DIFF (eV) : -0.038909 + LARGEST GRAD (eV/Angstrom) : 0.219283 + DONE(75.372689 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 11 (CELL_CHANGE# 11 IONS_CHANGE# 1) + ================================================================ + DONE(75.438431 SEC) : LOCAL POTENTIAL + DONE(75.485779 SEC) : SYMMETRY + DONE(75.486078 SEC) : INIT K-POINTS + DONE(75.738654 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97341077e+03 0.00000000e+00 3.8714e-03 0.64 + GE2 -3.97341298e+03 -2.20646858e-03 1.3450e-03 0.52 + GE3 -3.97341350e+03 -5.21195111e-04 6.9413e-04 0.52 + GE4 -3.97341363e+03 -1.35195617e-04 1.4337e-04 0.52 + GE5 -3.97341364e+03 -5.40921549e-06 6.7496e-05 0.52 + GE6 -3.97341364e+03 -5.41574062e-07 1.9239e-05 0.52 + GE7 -3.97341364e+03 1.34183927e-09 1.1576e-05 0.53 + GE8 -3.97341364e+03 -1.33835899e-08 1.8814e-06 0.52 + GE9 -3.97341364e+03 -5.00386171e-10 1.0062e-07 0.52 + GE10 -3.97341364e+03 -3.86697195e-12 1.3979e-08 0.53 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 3.8710580883 0.0000000000 -0.0000000000 + 0.0000000000 3.8710580883 0.0000000000 + 0.0000000000 0.0000000000 20.5899647554 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 9.444027 kbar + ETOT DIFF (eV) : -0.001473 + LARGEST GRAD (eV/Angstrom) : 0.186861 + DONE(82.596018 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 12 (CELL_CHANGE# 12 IONS_CHANGE# 1) + ================================================================ + DONE(82.661688 SEC) : LOCAL POTENTIAL + DONE(82.709423 SEC) : SYMMETRY + DONE(82.709738 SEC) : INIT K-POINTS + DONE(82.960887 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97342047e+03 0.00000000e+00 1.0227e-03 0.63 + GE2 -3.97342056e+03 -9.38505384e-05 3.6502e-04 0.51 + GE3 -3.97342061e+03 -5.11003700e-05 2.8690e-04 0.51 + GE4 -3.97342063e+03 -1.73844504e-05 4.8151e-05 0.51 + GE5 -3.97342063e+03 -7.24737829e-07 3.0858e-05 0.51 + GE6 -3.97342063e+03 -2.37073223e-07 1.0315e-05 0.51 + GE7 -3.97342063e+03 -9.74476932e-09 2.5379e-06 0.52 + GE8 -3.97342063e+03 -5.92420103e-10 5.3796e-07 0.51 + GE9 -3.97342063e+03 -3.86697195e-11 3.4706e-08 0.54 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -2.0760311166 0.0000000000 -0.0000000000 + 0.0000000000 -2.0760311166 0.0000000000 + 0.0000000000 0.0000000000 8.0612181181 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 1.303052 kbar + ETOT DIFF (eV) : -0.006988 + LARGEST GRAD (eV/Angstrom) : 0.128577 + DONE(89.217002 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 13 (CELL_CHANGE# 13 IONS_CHANGE# 1) + ================================================================ + DONE(89.282759 SEC) : LOCAL POTENTIAL + DONE(89.329964 SEC) : SYMMETRY + DONE(89.330208 SEC) : INIT K-POINTS + DONE(89.581394 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97342290e+03 0.00000000e+00 7.2574e-05 0.63 + GE2 -3.97342290e+03 -1.55804167e-06 2.8994e-05 0.51 + GE3 -3.97342290e+03 -1.06712185e-07 1.1062e-05 0.51 + GE4 -3.97342290e+03 -4.90656869e-08 5.8596e-06 0.51 + GE5 -3.97342290e+03 -6.51816792e-09 1.6371e-06 0.51 + GE6 -3.97342290e+03 2.70688037e-11 5.3320e-07 0.51 + GE7 -3.97342290e+03 -6.88321007e-11 4.7930e-07 0.51 + GE8 -3.97342290e+03 -2.78421981e-11 4.3024e-08 0.53 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -8.2294345644 0.0000000000 0.0000000000 + 0.0000000000 -8.2294345644 0.0000000000 + 0.0000000000 0.0000000000 -4.4139239249 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -6.957598 kbar + ETOT DIFF (eV) : -0.002273 + LARGEST GRAD (eV/Angstrom) : 0.088546 + DONE(95.298089 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 14 (CELL_CHANGE# 14 IONS_CHANGE# 1) + ================================================================ + DONE(95.363792 SEC) : LOCAL POTENTIAL + DONE(95.411424 SEC) : SYMMETRY + DONE(95.411720 SEC) : INIT K-POINTS + DONE(95.661524 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97342511e+03 0.00000000e+00 7.0438e-04 0.63 + GE2 -3.97342526e+03 -1.51715398e-04 4.0423e-04 0.51 + GE3 -3.97342529e+03 -2.53980026e-05 1.2599e-04 0.51 + GE4 -3.97342529e+03 -3.92165867e-07 6.9709e-05 0.51 + GE5 -3.97342529e+03 -3.55880522e-07 3.6946e-05 0.57 + GE6 -3.97342529e+03 1.32335514e-08 1.3813e-05 0.51 + GE7 -3.97342529e+03 -4.71909789e-08 1.5792e-06 0.51 + GE8 -3.97342529e+03 -2.55993543e-10 4.7657e-07 0.64 + GE9 -3.97342529e+03 -3.55761420e-11 5.1932e-08 0.96 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -3.6943412986 0.0000000000 0.0000000000 + 0.0000000000 -3.6943412986 0.0000000000 + 0.0000000000 0.0000000000 -2.7540189464 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -3.380901 kbar + ETOT DIFF (eV) : -0.002385 + LARGEST GRAD (eV/Angstrom) : 0.045630 + DONE(102.500593 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 15 (CELL_CHANGE# 15 IONS_CHANGE# 1) + ================================================================ + DONE(102.567007 SEC) : LOCAL POTENTIAL + DONE(102.614588 SEC) : SYMMETRY + DONE(102.614881 SEC) : INIT K-POINTS + DONE(102.867805 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97342586e+03 0.00000000e+00 4.5874e-05 0.64 + GE2 -3.97342586e+03 -5.61683090e-07 1.3484e-05 0.51 + GE3 -3.97342586e+03 -2.90927768e-08 6.3468e-06 0.51 + GE4 -3.97342586e+03 -1.65630143e-08 3.8191e-06 0.52 + GE5 -3.97342586e+03 -4.29465905e-09 5.3603e-07 0.52 + GE6 -3.97342586e+03 -8.89403549e-11 2.7559e-07 0.52 + GE7 -3.97342586e+03 -1.23743102e-11 4.7211e-08 0.53 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 1.1721400080 0.0000000000 0.0000000000 + 0.0000000000 1.1721400080 0.0000000000 + -0.0000000000 0.0000000000 -0.8147347903 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.509848 kbar + ETOT DIFF (eV) : -0.000577 + LARGEST GRAD (eV/Angstrom) : 0.042787 + DONE(108.106335 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 16 (CELL_CHANGE# 16 IONS_CHANGE# 1) + ================================================================ + DONE(108.172043 SEC) : LOCAL POTENTIAL + DONE(108.219199 SEC) : SYMMETRY + DONE(108.219485 SEC) : INIT K-POINTS + DONE(108.470202 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97342581e+03 0.00000000e+00 1.0871e-03 0.64 + GE2 -3.97342608e+03 -2.69260898e-04 4.5741e-04 0.51 + GE3 -3.97342612e+03 -4.87975534e-05 1.7142e-04 0.51 + GE4 -3.97342614e+03 -1.24175909e-05 7.8141e-05 0.51 + GE5 -3.97342614e+03 -1.14726793e-06 2.3682e-05 0.51 + GE6 -3.97342614e+03 -1.43056307e-07 7.7389e-06 0.51 + GE7 -3.97342614e+03 -9.74554271e-09 2.1123e-06 0.52 + GE8 -3.97342614e+03 -2.01855936e-10 3.3267e-07 0.51 + GE9 -3.97342614e+03 -1.39210990e-11 3.4813e-08 0.54 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 0.2950130908 -0.0000000000 0.0000000000 + -0.0000000000 0.2950130908 0.0000000000 + 0.0000000000 0.0000000000 -0.5163068491 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.024573 kbar + ETOT DIFF (eV) : -0.000273 + LARGEST GRAD (eV/Angstrom) : 0.019012 + DONE(114.734516 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 17 (CELL_CHANGE# 17 IONS_CHANGE# 1) + ================================================================ + DONE(114.800252 SEC) : LOCAL POTENTIAL + DONE(114.847850 SEC) : SYMMETRY + DONE(114.848155 SEC) : INIT K-POINTS + DONE(115.097713 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97342616e+03 0.00000000e+00 1.5452e-04 0.64 + GE2 -3.97342617e+03 -5.45303525e-06 7.0353e-05 0.51 + GE3 -3.97342617e+03 -1.54664106e-06 2.4958e-05 0.52 + GE4 -3.97342617e+03 -2.95252589e-07 1.1290e-05 0.51 + GE5 -3.97342617e+03 -2.73704275e-09 4.2700e-06 0.52 + GE6 -3.97342617e+03 -1.94354010e-09 3.1784e-06 0.51 + GE7 -3.97342617e+03 -1.11832829e-09 5.6166e-07 0.51 + GE8 -3.97342617e+03 -3.24825644e-11 6.7335e-08 0.53 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -0.0291389095 -0.0000000000 0.0000000000 + -0.0000000000 -0.0291389095 0.0000000000 + -0.0000000000 0.0000000000 -0.3966759796 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.151651 kbar + ETOT DIFF (eV) : -0.000031 + LARGEST GRAD (eV/Angstrom) : 0.014299 + + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Geometry relaxation thresholds are reached within 16 steps. + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + TIME STATISTICS +------------------------------------------------------------------ + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +------------------------------------------------------------------ + total 120.84 175 0.69 100.00 + Driver atomic_world 120.84 1 120.84 100.00 + Charge atomic_rho 2.36 34 0.07 1.95 + Relax_Driver relax_driver 119.79 1 119.79 99.13 + ESolver_KS runner 95.84 17 5.64 79.31 + ESolver_KS_LCAO before_scf 6.07 17 0.36 5.02 + Potential cal_veff 1.31 176 0.01 1.08 + XC_Functional v_xc 1.36 210 0.01 1.12 + Symmetry_rho begin 2.10 176 0.01 1.74 + Symmetry rhog_symmetry 1.56 176 0.01 1.29 + HSolverLCAO solve 84.73 159 0.53 70.12 + HamiltLCAO updateHk 43.91 477 0.09 36.34 + OperatorLCAO init 43.91 2385 0.02 36.34 + Veff contributeHR 42.21 159 0.27 34.93 + Gint cal_gint_vl 42.21 159 0.27 34.93 + Gint hr_gint_to_hR 4.86 159 0.03 4.02 + HSolverLCAO hamiltSolvePsiK 5.92 477 0.01 4.90 + DiagoElpa elpa_solve 4.90 477 0.01 4.06 + LCAO_domain dm2rho 34.36 159 0.22 28.43 + Gint cal_gint_rho 33.27 159 0.21 27.53 + Gint dm_2d_to_gint 2.85 176 0.02 2.36 + ESolver_KS_LCAO after_scf 1.22 17 0.07 1.01 + ESolver_KS_LCAO cal_force 23.91 17 1.41 19.79 + Force_Stress_LCAO getForceStress 23.91 17 1.41 19.78 + Forces cal_force_cc 1.51 17 0.09 1.25 + Forces cal_force_scc 1.56 17 0.09 1.29 + Stress stress_loc 4.70 17 0.28 3.89 + Stress stress_cc 6.09 17 0.36 5.04 + Nonlocal cal_force_stress 1.75 17 0.10 1.45 + Gint cal_gint_fvl 7.15 17 0.42 5.92 +------------------------------------------------------------------ + + + START Time : Fri Jun 26 13:17:29 2026 + FINISH Time : Fri Jun 26 13:19:30 2026 + TOTAL Time : 121 + SEE INFORMATION IN : OUT.CaOMgO/ diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/25/str.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/25/str.out new file mode 100644 index 00000000000..f823eb16ee9 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/25/str.out @@ -0,0 +1,14 @@ +4.194000 0.000000 0.000000 +0.000000 4.194000 0.000000 +0.000000 0.000000 4.194000 +-0.500000 -0.500000 0.000000 +0.500000 -0.500000 0.000000 +0.000000 -0.000000 2.000000 +0.000000 -0.500000 0.500000 Mg +-0.000000 -0.500000 2.000000 O +0.000000 -0.500000 1.500000 Ca +-0.000000 -0.500000 1.000000 O +0.000000 -1.000000 2.000000 Mg +-0.000000 -1.000000 1.500000 O +0.000000 -1.000000 1.000000 Ca +-0.000000 -1.000000 0.500000 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/25/str_relax.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/25/str_relax.out new file mode 100644 index 00000000000..d0315bfb229 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/25/str_relax.out @@ -0,0 +1,14 @@ +-2.31336215 -2.31336215 0 +2.31336215 -2.31336215 0 +0 -0 9.05523344 +1 0 0 +0 1 0 +0 0 1 +0.5 0.5 0.7612669248 Ca +0 0 0.4887330752 Ca +0.5 0.5 0.2404654741 Mg +0 0 0.0095345259 Mg +0.5 0.5 0.0135449683 O +0.5 0.5 0.4835137262 O +0 0 0.7664862738 O +0 0 0.2364550317 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/3/INPUT b/interfaces/ATAT_interface/examples/CaO-MgO_maps/3/INPUT new file mode 100644 index 00000000000..b2e869024c5 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/3/INPUT @@ -0,0 +1,9 @@ +INPUT_PARAMETERS +suffix CaOMgO +calculation cell-relax +ecutwfc 100 +basis_type lcao +kspacing 0.5 +scf_nmax 100 +pseudo_dir /home/chenshengjun/ABACUS-pot/apns-pseudopotentials-v1 +orbital_dir /home/chenshengjun/ABACUS-pot/apns-orbitals-efficiency-v1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/3/KPT b/interfaces/ATAT_interface/examples/CaO-MgO_maps/3/KPT new file mode 100644 index 00000000000..6f37ec747ed --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/3/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +3 3 2 0 0 0 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/3/STRU b/interfaces/ATAT_interface/examples/CaO-MgO_maps/3/STRU new file mode 100644 index 00000000000..3d88d2e211d --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/3/STRU @@ -0,0 +1,36 @@ +ATOMIC_SPECIES +Ca 40.078 Ca.upf +Mg 24.305 Mg.PD04.PBE.UPF +O 15.999 O.upf + +NUMERICAL_ORBITAL +Ca_gga_10au_100Ry_4s2p1d.orb +Mg_gga_9au_100Ry_2s1p.orb +O_gga_6au_100Ry_2s2p1d.orb + +LATTICE_CONSTANT +1.889726 + +LATTICE_VECTORS +0.000000000 -2.097000000 2.097000000 +0.000000000 2.097000000 2.097000000 +-4.194000000 0.000000000 0.000000000 + +ATOMIC_POSITIONS +Direct + +Ca +0.0 +1 +1.000000000 1.000000000 1.000000000 1 1 1 + +Mg +0.0 +1 +0.500000000 0.500000000 0.500000000 1 1 1 + +O +0.0 +2 +0.500000000 0.500000000 1.000000000 1 1 1 +1.000000000 1.000000000 0.500000000 1 1 1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/3/energy b/interfaces/ATAT_interface/examples/CaO-MgO_maps/3/energy new file mode 100644 index 00000000000..d94600c38fa --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/3/energy @@ -0,0 +1 @@ +-1986.5174829898192002 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/3/log.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/3/log.out new file mode 100644 index 00000000000..c50a04c1963 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/3/log.out @@ -0,0 +1,264 @@ + + ABACUS v3.11.0-beta.4 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: unknown + + Fri Jun 26 12:50:21 2026 + MAKE THE DIR : OUT.CaOMgO/ + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz (x2) + WARNING: some of potential function is set to zero cause of less than 1e-30. + WARNING: some of potential function is set to zero cause of less than 1e-30. + WARNING: some of potential function is set to zero cause of less than 1e-30. + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + Warning: the number of valence electrons in pseudopotential > 2 for Ca: [Ar] 4s2 + Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. + If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + UNIFORM GRID DIM : 36 * 36 * 54 + UNIFORM GRID DIM(BIG): 9 * 9 * 18 + DONE(0.221589 SEC) : SYMMETRY + DONE(0.221704 SEC) : SETUP UNITCELL + DONE(0.360066 SEC) : INIT K-POINTS + ---------------------------------------------------------------- + Cell relaxation calculations + ---------------------------------------------------------------- + SPIN KPOINTS PROCESSES THREADS/PROC THREADS/TOTAL + 1 6 24 1 24 + ---------------------------------------------------------------- + Use Systematically Improvable Atomic bases + ---------------------------------------------------------------- + TOTAL NBASE 46 + ELEMENT ORBITALS NBASE NATOM + Ca 4s2p1d-10au 15 1 + Mg 2s1p-9au 5 1 + O 2s2p1d-6au 13 2 + ---------------------------------------------------------------- + Initial plane wave basis and FFT box + ---------------------------------------------------------------- + DONE(0.362945 SEC) : INIT PLANEWAVE + START CHARGE : ATOMIC + DONE(1.02696 SEC) : CHARGE + DONE(1.04469 SEC) : POTENTIALS + + ================================================================ + RELAX STEP: 1 (CELL_CHANGE# 1 IONS_CHANGE# 1) + ================================================================ + DONE(1.15654 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -1.97975725e+03 0.00000000e+00 1.5592e-01 0.56 + GE2 -1.98253444e+03 -2.77719090e+00 1.3300e-01 0.43 + GE3 -1.98468531e+03 -2.15087001e+00 1.9592e-02 0.43 + GE4 -1.98467948e+03 5.82770462e-03 1.1076e-02 0.51 + GE5 -1.98469453e+03 -1.50528719e-02 3.2679e-03 0.43 + GE6 -1.98469560e+03 -1.07026917e-03 3.5769e-04 0.45 + GE7 -1.98469562e+03 -1.41559793e-05 8.0663e-05 0.43 + GE8 -1.98469562e+03 -6.60988863e-07 6.2005e-06 0.43 + GE9 -1.98469562e+03 -6.17091384e-09 1.2695e-06 0.43 + GE10 -1.98469562e+03 -1.79814196e-10 9.6818e-08 0.44 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 628.4184816959 0.0000000000 0.0000000000 + -0.0000000000 625.6750866478 -0.0000000000 + 0.0000000000 -0.0000000000 625.6750866478 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 626.589552 kbar + ETOT DIFF (eV) : 0.000000 + LARGEST GRAD (eV/Angstrom) : 0.000000 + DONE(6.365961 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 2 (CELL_CHANGE# 2 IONS_CHANGE# 1) + ================================================================ + DONE(6.398885 SEC) : LOCAL POTENTIAL + DONE(6.445649 SEC) : SYMMETRY + DONE(6.445964 SEC) : INIT K-POINTS + DONE(6.565201 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -1.98571861e+03 0.00000000e+00 1.7708e-02 0.27 + GE2 -1.98573345e+03 -1.48420546e-02 1.3363e-02 0.22 + GE3 -1.98576288e+03 -2.94298819e-02 2.7776e-03 0.21 + GE4 -1.98576290e+03 -2.43743541e-05 1.6224e-03 0.21 + GE5 -1.98576341e+03 -5.05269024e-04 5.9361e-04 0.21 + GE6 -1.98576344e+03 -2.77436030e-05 6.1921e-05 0.21 + GE7 -1.98576344e+03 -2.82157475e-08 4.0310e-06 0.21 + GE8 -1.98576344e+03 -3.05916151e-09 8.6739e-07 0.21 + GE9 -1.98576344e+03 -6.49651288e-11 4.4930e-08 0.22 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -171.2170617414 -0.0000000000 0.0000000000 + -0.0000000000 -169.5619686378 0.0000000000 + -0.0000000000 0.0000000000 -169.5619686378 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -170.113666 kbar + ETOT DIFF (eV) : -1.067817 + LARGEST GRAD (eV/Angstrom) : 0.000000 + DONE(9.225794 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 3 (CELL_CHANGE# 3 IONS_CHANGE# 1) + ================================================================ + DONE(9.257992 SEC) : LOCAL POTENTIAL + DONE(9.304989 SEC) : SYMMETRY + DONE(9.305315 SEC) : INIT K-POINTS + DONE(9.436787 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -1.98638854e+03 0.00000000e+00 2.7635e-02 0.37 + GE2 -1.98646212e+03 -7.35820159e-02 1.8888e-02 0.28 + GE3 -1.98651692e+03 -5.48018929e-02 4.2145e-03 0.28 + GE4 -1.98651685e+03 7.12757463e-05 1.6524e-03 0.28 + GE5 -1.98651740e+03 -5.46396413e-04 5.0674e-04 0.28 + GE6 -1.98651743e+03 -3.26307386e-05 7.3722e-05 0.28 + GE7 -1.98651743e+03 -5.96062791e-08 4.1653e-06 0.29 + GE8 -1.98651743e+03 -4.79891219e-10 6.7581e-07 0.28 + GE9 -1.98651743e+03 -8.58467773e-11 1.0493e-07 0.28 + GE10 -1.98651743e+03 -2.32018317e-12 1.0182e-08 0.30 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -2.7748112384 0.0000000000 0.0000000000 + 0.0000000000 -1.1855692917 0.0000000000 + -0.0000000000 0.0000000000 -1.1855692917 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -1.715317 kbar + ETOT DIFF (eV) : -0.753996 + LARGEST GRAD (eV/Angstrom) : 0.000000 + DONE(13.123039 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 4 (CELL_CHANGE# 4 IONS_CHANGE# 1) + ================================================================ + DONE(13.155047 SEC) : LOCAL POTENTIAL + DONE(13.201856 SEC) : SYMMETRY + DONE(13.202165 SEC) : INIT K-POINTS + DONE(13.334365 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -1.98649398e+03 0.00000000e+00 1.0724e-02 0.37 + GE2 -1.98650802e+03 -1.40427307e-02 9.2950e-03 0.30 + GE3 -1.98651727e+03 -9.24407725e-03 1.8813e-03 0.28 + GE4 -1.98651740e+03 -1.30587958e-04 4.5019e-04 0.28 + GE5 -1.98651743e+03 -3.26132425e-05 1.4295e-04 0.28 + GE6 -1.98651743e+03 -2.29787190e-06 2.3829e-05 0.28 + GE7 -1.98651743e+03 -9.30509461e-09 1.2350e-06 0.28 + GE8 -1.98651743e+03 -2.51353177e-11 1.0089e-07 0.29 + GE9 -1.98651743e+03 1.93348598e-12 1.8372e-08 0.30 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -2.7747697860 0.0000000000 0.0000000000 + -0.0000000000 -1.1855492727 0.0000000000 + 0.0000000000 0.0000000000 -1.1855492727 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -1.715289 kbar + ETOT DIFF (eV) : -0.000000 + LARGEST GRAD (eV/Angstrom) : 0.000000 + DONE(16.750138 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 5 (CELL_CHANGE# 5 IONS_CHANGE# 1) + ================================================================ + DONE(16.782487 SEC) : LOCAL POTENTIAL + DONE(16.829768 SEC) : SYMMETRY + DONE(16.830115 SEC) : INIT K-POINTS + DONE(16.960775 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -1.98651748e+03 0.00000000e+00 9.2010e-05 0.37 + GE2 -1.98651748e+03 -1.45572159e-07 4.6633e-05 0.29 + GE3 -1.98651748e+03 -3.54453996e-07 2.1698e-05 0.29 + GE4 -1.98651748e+03 -4.57690933e-08 2.5200e-06 0.29 + GE5 -1.98651748e+03 -3.20185278e-10 1.9253e-06 0.28 + GE6 -1.98651748e+03 -5.49883412e-10 2.0894e-07 0.29 + GE7 -1.98651748e+03 7.73394390e-13 2.3024e-08 0.30 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 0.0415291650 0.0000000000 0.0000000000 + -0.0000000000 0.6798370340 0.0000000000 + -0.0000000000 0.0000000000 0.6798370340 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.467068 kbar + ETOT DIFF (eV) : -0.000049 + LARGEST GRAD (eV/Angstrom) : 0.000000 + DONE(19.809847 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 6 (CELL_CHANGE# 6 IONS_CHANGE# 1) + ================================================================ + DONE(19.842289 SEC) : LOCAL POTENTIAL + DONE(19.889249 SEC) : SYMMETRY + DONE(19.889566 SEC) : INIT K-POINTS + DONE(20.019920 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -1.98651748e+03 0.00000000e+00 1.0500e-04 0.36 + GE2 -1.98651748e+03 -1.90153319e-07 5.3274e-05 0.28 + GE3 -1.98651748e+03 -4.62989458e-07 2.4721e-05 0.29 + GE4 -1.98651748e+03 -5.92335030e-08 2.8699e-06 0.28 + GE5 -1.98651748e+03 -4.13379302e-10 2.1892e-06 0.29 + GE6 -1.98651748e+03 -7.12296233e-10 2.3874e-07 0.28 + GE7 -1.98651748e+03 -4.25366915e-12 2.6295e-08 0.30 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -0.3573496799 0.0000000000 -0.0000000000 + -0.0000000000 0.4162628617 0.0000000000 + 0.0000000000 0.0000000000 0.4162628617 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.158392 kbar + ETOT DIFF (eV) : -0.000001 + LARGEST GRAD (eV/Angstrom) : 0.000000 + + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Geometry relaxation thresholds are reached within 5 steps. + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + TIME STATISTICS +-------------------------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +-------------------------------------------------------------------- + total 22.85 65 0.35 100.00 + Driver atomic_world 22.85 1 22.85 100.00 + ESolver_KS_LCAO before_all_runners 1.00 1 1.00 4.39 + Symmetry analy_sys 0.28 6 0.05 1.23 + Charge atomic_rho 0.42 12 0.04 1.86 + Relax_Driver relax_driver 21.80 1 21.80 95.42 + ESolver_KS runner 17.70 6 2.95 77.47 + ESolver_KS_LCAO before_scf 1.15 6 0.19 5.03 + Potential cal_veff 0.24 58 0.00 1.04 + XC_Functional v_xc 0.25 70 0.00 1.11 + Symmetry_rho begin 0.36 58 0.01 1.59 + Symmetry rhog_symmetry 0.25 58 0.00 1.09 + HSolverLCAO solve 15.63 52 0.30 68.42 + HamiltLCAO updateHk 8.19 312 0.03 35.85 + OperatorLCAO init 8.19 1560 0.01 35.84 + Veff contributeHR 7.84 52 0.15 34.32 + Gint cal_gint_vl 7.84 52 0.15 34.32 + Gint hr_gint_to_hR 0.97 52 0.02 4.23 + HSolverLCAO hamiltSolvePsiK 1.73 312 0.01 7.56 + DiagoElpa elpa_solve 1.36 312 0.00 5.96 + LCAO_domain dm2rho 5.56 52 0.11 24.33 + Gint cal_gint_rho 5.49 52 0.11 24.02 + Gint dm_2d_to_gint 0.43 58 0.01 1.88 + ESolver_KS_LCAO cal_force 4.09 6 0.68 17.90 + Force_Stress_LCAO getForceStress 4.09 6 0.68 17.89 + Forces cal_force_cc 0.26 6 0.04 1.13 + Forces cal_force_scc 0.26 6 0.04 1.15 + Stress stress_loc 0.79 6 0.13 3.45 + Stress stress_cc 1.02 6 0.17 4.48 + Nonlocal cal_force_stress 0.31 6 0.05 1.37 + Gint cal_gint_fvl 1.25 6 0.21 5.48 +-------------------------------------------------------------------- + + + START Time : Fri Jun 26 12:50:21 2026 + FINISH Time : Fri Jun 26 12:50:44 2026 + TOTAL Time : 23 + SEE INFORMATION IN : OUT.CaOMgO/ diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/3/str.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/3/str.out new file mode 100644 index 00000000000..05ccf03c7cc --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/3/str.out @@ -0,0 +1,10 @@ +4.194000 0.000000 0.000000 +0.000000 4.194000 0.000000 +0.000000 0.000000 4.194000 +0.000000 -0.500000 0.500000 +-0.000000 0.500000 0.500000 +-1.000000 0.000000 0.000000 +-0.500000 0.000000 0.500000 Mg +-1.000000 0.000000 0.500000 O +-1.000000 0.000000 1.000000 Ca +-0.500000 0.000000 1.000000 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/3/str_relax.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/3/str_relax.out new file mode 100644 index 00000000000..208a3f6dd70 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/3/str_relax.out @@ -0,0 +1,10 @@ +0 -2.30292218 2.30292218 +0 2.30292218 2.30292218 +-4.60547201 0 -0 +1 0 0 +0 1 0 +0 0 1 +0 0 0 Ca +0.5 0.5 0.5 Mg +0.5 0.5 0 O +0 0 0.5 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/4/INPUT b/interfaces/ATAT_interface/examples/CaO-MgO_maps/4/INPUT new file mode 100644 index 00000000000..b2e869024c5 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/4/INPUT @@ -0,0 +1,9 @@ +INPUT_PARAMETERS +suffix CaOMgO +calculation cell-relax +ecutwfc 100 +basis_type lcao +kspacing 0.5 +scf_nmax 100 +pseudo_dir /home/chenshengjun/ABACUS-pot/apns-pseudopotentials-v1 +orbital_dir /home/chenshengjun/ABACUS-pot/apns-orbitals-efficiency-v1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/4/KPT b/interfaces/ATAT_interface/examples/CaO-MgO_maps/4/KPT new file mode 100644 index 00000000000..a50ead0ddd2 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/4/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +3 3 1 0 0 0 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/4/STRU b/interfaces/ATAT_interface/examples/CaO-MgO_maps/4/STRU new file mode 100644 index 00000000000..bca3bb86021 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/4/STRU @@ -0,0 +1,38 @@ +ATOMIC_SPECIES +Ca 40.078 Ca.upf +Mg 24.305 Mg.PD04.PBE.UPF +O 15.999 O.upf + +NUMERICAL_ORBITAL +Ca_gga_10au_100Ry_4s2p1d.orb +Mg_gga_9au_100Ry_2s1p.orb +O_gga_6au_100Ry_2s2p1d.orb + +LATTICE_CONSTANT +1.889726 + +LATTICE_VECTORS +-2.097000000 0.000000000 -2.097000000 +0.000000000 -2.097000000 2.097000000 +-4.194000000 4.194000000 4.194000000 + +ATOMIC_POSITIONS +Direct + +Ca +0.0 +2 +0.666666667 0.333333333 0.666666667 1 1 1 +0.333333333 0.666666667 0.333333333 1 1 1 + +Mg +0.0 +1 +1.000000000 1.000000000 1.000000000 1 1 1 + +O +0.0 +3 +0.333333333 0.666666667 0.833333333 1 1 1 +1.000000000 1.000000000 0.500000000 1 1 1 +0.666666667 0.333333333 0.166666667 1 1 1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/4/energy b/interfaces/ATAT_interface/examples/CaO-MgO_maps/4/energy new file mode 100644 index 00000000000..e85ca4993fa --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/4/energy @@ -0,0 +1 @@ +-3493.6209652017018925 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/4/log.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/4/log.out new file mode 100644 index 00000000000..bada3669bf4 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/4/log.out @@ -0,0 +1,414 @@ + + ABACUS v3.11.0-beta.4 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: unknown + + Fri Jun 26 12:59:42 2026 + MAKE THE DIR : OUT.CaOMgO/ + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz (x2) + WARNING: some of potential function is set to zero cause of less than 1e-30. + WARNING: some of potential function is set to zero cause of less than 1e-30. + WARNING: some of potential function is set to zero cause of less than 1e-30. + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + Warning: the number of valence electrons in pseudopotential > 2 for Ca: [Ar] 4s2 + Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. + If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + UNIFORM GRID DIM : 36 * 36 * 90 + UNIFORM GRID DIM(BIG): 9 * 9 * 45 + DONE(0.212873 SEC) : SYMMETRY + DONE(0.212968 SEC) : SETUP UNITCELL + DONE(0.351111 SEC) : INIT K-POINTS + ---------------------------------------------------------------- + Cell relaxation calculations + ---------------------------------------------------------------- + SPIN KPOINTS PROCESSES THREADS/PROC THREADS/TOTAL + 1 3 24 1 24 + ---------------------------------------------------------------- + Use Systematically Improvable Atomic bases + ---------------------------------------------------------------- + TOTAL NBASE 74 + ELEMENT ORBITALS NBASE NATOM + Ca 4s2p1d-10au 15 2 + Mg 2s1p-9au 5 1 + O 2s2p1d-6au 13 3 + ---------------------------------------------------------------- + Initial plane wave basis and FFT box + ---------------------------------------------------------------- + DONE(0.355526 SEC) : INIT PLANEWAVE + START CHARGE : ATOMIC + DONE(1.01588 SEC) : CHARGE + DONE(1.03923 SEC) : POTENTIALS + + ================================================================ + RELAX STEP: 1 (CELL_CHANGE# 1 IONS_CHANGE# 1) + ================================================================ + DONE(1.20146 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.48153850e+03 0.00000000e+00 1.4059e-01 0.87 + GE2 -3.48533291e+03 -3.79441093e+00 1.2952e-01 0.74 + GE3 -3.48943709e+03 -4.10417996e+00 1.8387e-02 0.75 + GE4 -3.48943710e+03 -8.76362418e-06 8.6220e-03 0.74 + GE5 -3.48945418e+03 -1.70770766e-02 4.1348e-03 0.78 + GE6 -3.48945787e+03 -3.69525455e-03 6.8047e-04 0.74 + GE7 -3.48945794e+03 -7.28724275e-05 1.3421e-04 0.74 + GE8 -3.48945795e+03 -2.92439599e-06 5.7927e-05 0.73 + GE9 -3.48945795e+03 -3.64013538e-08 1.9127e-05 0.73 + GE10 -3.48945795e+03 -5.93410048e-08 1.2175e-06 0.74 + GE11 -3.48945795e+03 -1.98762358e-10 1.1243e-07 0.74 + GE12 -3.48945795e+03 -3.86697195e-12 1.0307e-08 0.75 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 788.5391579232 12.2507053259 12.2507053259 + 12.2507053259 788.5391579232 -12.2507053259 + 12.2507053259 -12.2507053259 788.5391579232 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 788.539158 kbar + ETOT DIFF (eV) : 0.000000 + LARGEST GRAD (eV/Angstrom) : 2.017155 + DONE(11.316284 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 2 (CELL_CHANGE# 2 IONS_CHANGE# 1) + ================================================================ + DONE(11.364417 SEC) : LOCAL POTENTIAL + DONE(11.411763 SEC) : SYMMETRY + DONE(11.412056 SEC) : INIT K-POINTS + DONE(11.608293 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.49328039e+03 0.00000000e+00 1.4885e-02 0.61 + GE2 -3.49335899e+03 -7.86034958e-02 1.0267e-02 0.50 + GE3 -3.49338364e+03 -2.46451877e-02 2.0691e-03 0.51 + GE4 -3.49338561e+03 -1.97540015e-03 1.1004e-03 0.50 + GE5 -3.49338569e+03 -7.89167738e-05 5.0811e-04 0.50 + GE6 -3.49338572e+03 -3.16958630e-05 1.6522e-04 0.50 + GE7 -3.49338573e+03 -2.08470082e-06 2.1375e-05 0.50 + GE8 -3.49338573e+03 -7.13549132e-08 6.7386e-06 0.50 + GE9 -3.49338573e+03 -1.63804932e-09 5.1453e-07 0.50 + GE10 -3.49338573e+03 -1.54678878e-11 6.1002e-08 0.51 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 103.2099849647 0.5816052370 0.5816052370 + 0.5816052370 103.2099849647 -0.5816052370 + 0.5816052370 -0.5816052370 103.2099849647 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 103.209985 kbar + ETOT DIFF (eV) : -3.927779 + LARGEST GRAD (eV/Angstrom) : 0.443065 + DONE(17.952699 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 3 (CELL_CHANGE# 3 IONS_CHANGE# 1) + ================================================================ + DONE(18.001322 SEC) : LOCAL POTENTIAL + DONE(18.049281 SEC) : SYMMETRY + DONE(18.049577 SEC) : INIT K-POINTS + DONE(18.240887 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.49346087e+03 0.00000000e+00 1.2818e-02 0.58 + GE2 -3.49352379e+03 -6.29200368e-02 1.0224e-02 0.46 + GE3 -3.49354910e+03 -2.53134390e-02 1.6719e-03 0.46 + GE4 -3.49355002e+03 -9.16602448e-04 8.4559e-04 0.46 + GE5 -3.49355007e+03 -5.64915801e-05 4.8466e-04 0.47 + GE6 -3.49355011e+03 -3.51983844e-05 1.2265e-04 0.46 + GE7 -3.49355011e+03 -1.29829098e-06 1.7033e-05 0.46 + GE8 -3.49355011e+03 -3.82312049e-08 5.7837e-06 0.47 + GE9 -3.49355011e+03 -1.31167689e-09 4.4588e-07 0.47 + GE10 -3.49355011e+03 -1.46944934e-11 5.3199e-08 0.48 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 29.3333712954 -0.2551586954 -0.2551586954 + -0.2551586954 29.3333712954 0.2551586954 + -0.2551586954 0.2551586954 29.3333712954 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 29.333371 kbar + ETOT DIFF (eV) : -0.164384 + LARGEST GRAD (eV/Angstrom) : 0.395532 + DONE(24.185170 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 4 (CELL_CHANGE# 4 IONS_CHANGE# 1) + ================================================================ + DONE(24.233428 SEC) : LOCAL POTENTIAL + DONE(24.282004 SEC) : SYMMETRY + DONE(24.282314 SEC) : INIT K-POINTS + DONE(24.468532 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.49343801e+03 0.00000000e+00 3.2677e-03 0.51 + GE2 -3.49344115e+03 -3.13338176e-03 2.6903e-03 0.40 + GE3 -3.49344262e+03 -1.47316646e-03 4.9672e-04 0.39 + GE4 -3.49344262e+03 4.08119446e-07 1.6206e-04 0.39 + GE5 -3.49344262e+03 -3.18243594e-06 7.5596e-05 0.39 + GE6 -3.49344262e+03 -7.28781135e-07 2.4583e-05 0.39 + GE7 -3.49344262e+03 -4.86132512e-08 2.7025e-06 0.40 + GE8 -3.49344262e+03 -7.37044854e-10 1.1773e-06 0.39 + GE9 -3.49344262e+03 -6.41917344e-11 1.1469e-07 0.40 + GE10 -3.49344262e+03 -1.54678878e-12 2.4229e-08 0.41 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -75.2402171929 -1.1045980559 -1.1045980559 + -1.1045980559 -75.2402171929 1.1045980559 + -1.1045980559 1.1045980559 -75.2402171929 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -75.240217 kbar + ETOT DIFF (eV) : 0.107487 + LARGEST GRAD (eV/Angstrom) : 0.338216 + DONE(29.643914 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 5 (CELL_CHANGE# 5 IONS_CHANGE# 1) + ================================================================ + DONE(29.692344 SEC) : LOCAL POTENTIAL + DONE(29.739926 SEC) : SYMMETRY + DONE(29.740222 SEC) : INIT K-POINTS + DONE(29.928918 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.49351936e+03 0.00000000e+00 1.0554e-02 0.55 + GE2 -3.49355953e+03 -4.01711334e-02 7.7945e-03 0.45 + GE3 -3.49357374e+03 -1.42085107e-02 1.4769e-03 0.44 + GE4 -3.49357371e+03 3.25212063e-05 5.3895e-04 0.44 + GE5 -3.49357374e+03 -2.97688867e-05 1.1468e-04 0.44 + GE6 -3.49357374e+03 -4.43414846e-07 4.1929e-05 0.45 + GE7 -3.49357374e+03 -4.54435716e-07 1.2584e-05 0.44 + GE8 -3.49357374e+03 -6.45575499e-08 3.9534e-06 0.44 + GE9 -3.49357374e+03 -5.59937539e-10 3.5994e-07 0.44 + GE10 -3.49357374e+03 -1.16009159e-11 6.2691e-08 0.45 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -8.5233191984 -0.6216494991 -0.6216494991 + -0.6216494991 -8.5233191984 0.6216494991 + -0.6216494991 0.6216494991 -8.5233191984 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -8.523319 kbar + ETOT DIFF (eV) : -0.131117 + LARGEST GRAD (eV/Angstrom) : 0.376977 + DONE(35.637761 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 6 (CELL_CHANGE# 6 IONS_CHANGE# 1) + ================================================================ + DONE(35.685762 SEC) : LOCAL POTENTIAL + DONE(35.733039 SEC) : SYMMETRY + DONE(35.733291 SEC) : INIT K-POINTS + DONE(35.923519 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.49358293e+03 0.00000000e+00 4.9085e-03 0.56 + GE2 -3.49358911e+03 -6.17842520e-03 3.0945e-03 0.45 + GE3 -3.49359199e+03 -2.87428939e-03 5.3022e-04 0.44 + GE4 -3.49359200e+03 -1.33977036e-05 2.0885e-04 0.45 + GE5 -3.49359200e+03 -3.12964326e-06 6.4650e-05 0.44 + GE6 -3.49359200e+03 -1.19015575e-06 3.7295e-05 0.44 + GE7 -3.49359200e+03 -1.67427511e-07 4.1332e-06 0.45 + GE8 -3.49359200e+03 -2.91105649e-09 1.4989e-06 0.45 + GE9 -3.49359200e+03 -7.34724671e-11 1.3845e-07 0.45 + GE10 -3.49359200e+03 -3.86697195e-12 2.5324e-08 0.46 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -7.6572175624 -0.5705603167 -0.5705603167 + -0.5705603167 -7.6572175624 0.5705603167 + -0.5705603167 0.5705603167 -7.6572175624 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -7.657218 kbar + ETOT DIFF (eV) : -0.018262 + LARGEST GRAD (eV/Angstrom) : 0.245704 + DONE(41.654777 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 7 (CELL_CHANGE# 7 IONS_CHANGE# 1) + ================================================================ + DONE(41.702745 SEC) : LOCAL POTENTIAL + DONE(41.749411 SEC) : SYMMETRY + DONE(41.749707 SEC) : INIT K-POINTS + DONE(41.942735 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.49361146e+03 0.00000000e+00 1.6489e-03 0.57 + GE2 -3.49361143e+03 2.93154115e-05 5.2582e-04 0.45 + GE3 -3.49361158e+03 -1.52449577e-04 4.7654e-04 0.45 + GE4 -3.49361162e+03 -3.76457368e-05 6.1787e-05 0.45 + GE5 -3.49361162e+03 -6.18641266e-07 3.0896e-05 0.45 + GE6 -3.49361162e+03 -1.88283638e-07 9.7634e-06 0.45 + GE7 -3.49361162e+03 -9.52435192e-09 1.4015e-06 0.45 + GE8 -3.49361162e+03 -1.21422919e-10 2.2532e-07 0.45 + GE9 -3.49361162e+03 7.73394390e-13 3.9848e-08 0.46 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -4.9894218644 -0.0885779932 -0.0885779932 + -0.0885779932 -4.9894218644 0.0885779932 + -0.0885779932 0.0885779932 -4.9894218644 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -4.989422 kbar + ETOT DIFF (eV) : -0.019617 + LARGEST GRAD (eV/Angstrom) : 0.188156 + DONE(47.263142 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 8 (CELL_CHANGE# 8 IONS_CHANGE# 1) + ================================================================ + DONE(47.311451 SEC) : LOCAL POTENTIAL + DONE(47.359360 SEC) : SYMMETRY + DONE(47.359651 SEC) : INIT K-POINTS + DONE(47.551059 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.49361742e+03 0.00000000e+00 2.3765e-03 0.56 + GE2 -3.49361728e+03 1.40810776e-04 7.7857e-04 0.45 + GE3 -3.49361768e+03 -4.02919918e-04 7.7868e-04 0.45 + GE4 -3.49361777e+03 -9.09439622e-05 1.2842e-04 0.45 + GE5 -3.49361777e+03 -2.78720511e-07 3.4898e-05 0.45 + GE6 -3.49361777e+03 -2.72376357e-07 2.2620e-05 0.45 + GE7 -3.49361777e+03 -9.94329966e-08 2.4074e-06 0.45 + GE8 -3.49361777e+03 -3.35653165e-10 5.4009e-07 0.46 + GE9 -3.49361777e+03 -2.62954093e-11 4.7649e-08 0.47 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -1.4749465584 -0.1823219182 -0.1823219182 + -0.1823219182 -1.4749465584 0.1823219182 + -0.1823219182 0.1823219182 -1.4749465584 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -1.474947 kbar + ETOT DIFF (eV) : -0.006152 + LARGEST GRAD (eV/Angstrom) : 0.109536 + DONE(52.901662 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 9 (CELL_CHANGE# 9 IONS_CHANGE# 1) + ================================================================ + DONE(52.950204 SEC) : LOCAL POTENTIAL + DONE(52.997633 SEC) : SYMMETRY + DONE(52.997926 SEC) : INIT K-POINTS + DONE(53.188151 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.49362035e+03 0.00000000e+00 2.4512e-04 0.58 + GE2 -3.49362037e+03 -2.48329313e-05 7.2925e-05 0.46 + GE3 -3.49362037e+03 -6.55724754e-07 3.8037e-05 0.45 + GE4 -3.49362037e+03 -5.80929009e-07 1.6711e-05 0.46 + GE5 -3.49362037e+03 -2.57153635e-08 3.6612e-06 0.46 + GE6 -3.49362037e+03 -1.05026958e-09 6.0954e-07 0.45 + GE7 -3.49362037e+03 -1.85614654e-11 2.0738e-07 0.45 + GE8 -3.49362037e+03 -1.70146766e-11 2.8883e-08 0.47 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 3.0383309864 -0.2396629360 -0.2396629360 + -0.2396629360 3.0383309864 0.2396629360 + -0.2396629360 0.2396629360 3.0383309864 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 3.038331 kbar + ETOT DIFF (eV) : -0.002600 + LARGEST GRAD (eV/Angstrom) : 0.042246 + DONE(58.131729 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 10 (CELL_CHANGE# 10 IONS_CHANGE# 1) + ================================================================ + DONE(58.179839 SEC) : LOCAL POTENTIAL + DONE(58.227761 SEC) : SYMMETRY + DONE(58.228062 SEC) : INIT K-POINTS + DONE(58.418427 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.49362036e+03 0.00000000e+00 1.1599e-03 0.56 + GE2 -3.49362086e+03 -4.98276549e-04 4.3942e-04 0.45 + GE3 -3.49362090e+03 -3.76626340e-05 2.0554e-04 0.45 + GE4 -3.49362091e+03 -1.25609558e-05 7.0598e-05 0.46 + GE5 -3.49362091e+03 -2.81095605e-07 2.3484e-05 0.45 + GE6 -3.49362091e+03 -3.30316744e-09 8.6682e-06 0.46 + GE7 -3.49362091e+03 -4.13704127e-08 1.6223e-06 0.46 + GE8 -3.49362091e+03 -1.33797230e-10 3.9939e-07 0.45 + GE9 -3.49362091e+03 -1.16009159e-11 4.8321e-08 0.46 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 0.5283584356 -0.0627219667 -0.0627219667 + -0.0627219667 0.5283584356 0.0627219667 + -0.0627219667 0.0627219667 0.5283584356 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.528358 kbar + ETOT DIFF (eV) : -0.000536 + LARGEST GRAD (eV/Angstrom) : 0.021633 + DONE(63.793212 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 11 (CELL_CHANGE# 11 IONS_CHANGE# 1) + ================================================================ + DONE(63.841398 SEC) : LOCAL POTENTIAL + DONE(63.889382 SEC) : SYMMETRY + DONE(63.889676 SEC) : INIT K-POINTS + DONE(64.078953 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.49362094e+03 0.00000000e+00 2.8839e-04 0.57 + GE2 -3.49362096e+03 -1.42951682e-05 1.3369e-04 0.45 + GE3 -3.49362096e+03 -6.78541513e-06 4.6857e-05 0.45 + GE4 -3.49362097e+03 -4.75053637e-07 7.7109e-06 0.46 + GE5 -3.49362097e+03 -1.39033110e-08 6.3933e-06 0.45 + GE6 -3.49362097e+03 -1.42660329e-08 9.6883e-07 0.46 + GE7 -3.49362097e+03 -1.38437596e-10 1.4800e-07 0.46 + GE8 -3.49362097e+03 -2.32018317e-12 2.8530e-08 0.46 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -0.2558443455 -0.0059145397 -0.0059145397 + -0.0059145397 -0.2558443455 0.0059145397 + -0.0059145397 0.0059145397 -0.2558443455 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.255844 kbar + ETOT DIFF (eV) : -0.000057 + LARGEST GRAD (eV/Angstrom) : 0.015191 + + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Geometry relaxation thresholds are reached within 10 steps. + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + TIME STATISTICS +-------------------------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +-------------------------------------------------------------------- + total 69.01 115 0.60 100.00 + Driver atomic_world 69.01 1 69.01 100.00 + ESolver_KS_LCAO before_all_runners 1.00 1 1.00 1.46 + Charge atomic_rho 1.13 22 0.05 1.64 + Relax_Driver relax_driver 67.97 1 67.97 98.49 + ESolver_KS runner 55.94 11 5.09 81.05 + ESolver_KS_LCAO before_scf 3.02 11 0.27 4.38 + Symmetry_rho begin 1.02 116 0.01 1.48 + Symmetry rhog_symmetry 0.72 116 0.01 1.04 + HSolverLCAO solve 50.53 105 0.48 73.22 + HamiltLCAO updateHk 27.70 315 0.09 40.14 + OperatorLCAO init 27.70 1575 0.02 40.14 + Veff contributeHR 26.71 105 0.25 38.70 + Gint cal_gint_vl 26.71 105 0.25 38.70 + Gint hr_gint_to_hR 5.56 105 0.05 8.05 + HSolverLCAO hamiltSolvePsiK 3.13 315 0.01 4.54 + DiagoElpa elpa_solve 2.48 315 0.01 3.60 + LCAO_domain dm2rho 19.39 105 0.18 28.10 + Gint cal_gint_rho 17.10 105 0.16 24.78 + Gint dm_2d_to_gint 1.66 116 0.01 2.41 + ESolver_KS_LCAO cal_force 12.01 11 1.09 17.40 + Force_Stress_LCAO getForceStress 12.01 11 1.09 17.40 + Forces cal_force_cc 0.71 11 0.06 1.03 + Forces cal_force_scc 0.74 11 0.07 1.07 + Stress stress_loc 2.21 11 0.20 3.20 + Stress stress_cc 2.86 11 0.26 4.15 + Nonlocal cal_force_stress 1.02 11 0.09 1.48 + Gint cal_gint_fvl 3.48 11 0.32 5.04 +-------------------------------------------------------------------- + + + START Time : Fri Jun 26 12:59:42 2026 + FINISH Time : Fri Jun 26 13:00:51 2026 + TOTAL Time : 69 + SEE INFORMATION IN : OUT.CaOMgO/ diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/4/str.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/4/str.out new file mode 100644 index 00000000000..417f5ad4000 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/4/str.out @@ -0,0 +1,12 @@ +4.194000 0.000000 0.000000 +0.000000 4.194000 0.000000 +0.000000 0.000000 4.194000 +-0.500000 0.000000 -0.500000 +0.000000 -0.500000 0.500000 +-1.000000 1.000000 1.000000 +-1.500000 0.500000 1.000000 Mg +-1.000000 0.500000 1.000000 O +-1.000000 0.500000 0.500000 Ca +-1.000000 -0.000000 0.500000 O +-0.500000 0.000000 0.500000 Ca +-0.500000 -0.000000 0.000000 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/4/str_relax.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/4/str_relax.out new file mode 100644 index 00000000000..f654c6581ee --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/4/str_relax.out @@ -0,0 +1,12 @@ +-2.32863532 -0 -2.32863532 +0 -2.32863532 2.32863532 +-4.64173998 4.64173998 4.64173998 +1 0 0 +0 1 0 +0 0 1 +0.666666667 0.333333333 0.6758643599 Ca +0.333333333 0.666666667 0.3241356401 Ca +0 0 0 Mg +0.333333333 0.666666667 0.8510776069 O +0 0 0.5 O +0.666666667 0.333333333 0.1489223931 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/5/INPUT b/interfaces/ATAT_interface/examples/CaO-MgO_maps/5/INPUT new file mode 100644 index 00000000000..b2e869024c5 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/5/INPUT @@ -0,0 +1,9 @@ +INPUT_PARAMETERS +suffix CaOMgO +calculation cell-relax +ecutwfc 100 +basis_type lcao +kspacing 0.5 +scf_nmax 100 +pseudo_dir /home/chenshengjun/ABACUS-pot/apns-pseudopotentials-v1 +orbital_dir /home/chenshengjun/ABACUS-pot/apns-orbitals-efficiency-v1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/5/KPT b/interfaces/ATAT_interface/examples/CaO-MgO_maps/5/KPT new file mode 100644 index 00000000000..a50ead0ddd2 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/5/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +3 3 1 0 0 0 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/5/STRU b/interfaces/ATAT_interface/examples/CaO-MgO_maps/5/STRU new file mode 100644 index 00000000000..0310b80a213 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/5/STRU @@ -0,0 +1,38 @@ +ATOMIC_SPECIES +Ca 40.078 Ca.upf +Mg 24.305 Mg.PD04.PBE.UPF +O 15.999 O.upf + +NUMERICAL_ORBITAL +Ca_gga_10au_100Ry_4s2p1d.orb +Mg_gga_9au_100Ry_2s1p.orb +O_gga_6au_100Ry_2s2p1d.orb + +LATTICE_CONSTANT +1.889726 + +LATTICE_VECTORS +-2.097000000 0.000000000 -2.097000000 +0.000000000 -2.097000000 2.097000000 +-4.194000000 4.194000000 4.194000000 + +ATOMIC_POSITIONS +Direct + +Ca +0.0 +1 +0.333333333 0.666666667 0.333333333 1 1 1 + +Mg +0.0 +2 +1.000000000 1.000000000 1.000000000 1 1 1 +0.666666667 0.333333333 0.666666667 1 1 1 + +O +0.0 +3 +0.333333333 0.666666667 0.833333333 1 1 1 +1.000000000 1.000000000 0.500000000 1 1 1 +0.666666667 0.333333333 0.166666667 1 1 1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/5/energy b/interfaces/ATAT_interface/examples/CaO-MgO_maps/5/energy new file mode 100644 index 00000000000..1fc14e5332e --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/5/energy @@ -0,0 +1 @@ +-2466.7855725250287833 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/5/log.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/5/log.out new file mode 100644 index 00000000000..11994e42786 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/5/log.out @@ -0,0 +1,383 @@ + + ABACUS v3.11.0-beta.4 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: unknown + + Fri Jun 26 13:15:30 2026 + MAKE THE DIR : OUT.CaOMgO/ + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz (x2) + WARNING: some of potential function is set to zero cause of less than 1e-30. + WARNING: some of potential function is set to zero cause of less than 1e-30. + WARNING: some of potential function is set to zero cause of less than 1e-30. + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + Warning: the number of valence electrons in pseudopotential > 2 for Ca: [Ar] 4s2 + Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. + If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + UNIFORM GRID DIM : 36 * 36 * 90 + UNIFORM GRID DIM(BIG): 9 * 9 * 45 + DONE(0.1971 SEC) : SYMMETRY + DONE(0.197194 SEC) : SETUP UNITCELL + DONE(0.34077 SEC) : INIT K-POINTS + ---------------------------------------------------------------- + Cell relaxation calculations + ---------------------------------------------------------------- + SPIN KPOINTS PROCESSES THREADS/PROC THREADS/TOTAL + 1 3 24 1 24 + ---------------------------------------------------------------- + Use Systematically Improvable Atomic bases + ---------------------------------------------------------------- + TOTAL NBASE 64 + ELEMENT ORBITALS NBASE NATOM + Ca 4s2p1d-10au 15 1 + Mg 2s1p-9au 5 2 + O 2s2p1d-6au 13 3 + ---------------------------------------------------------------- + Initial plane wave basis and FFT box + ---------------------------------------------------------------- + DONE(0.346333 SEC) : INIT PLANEWAVE + START CHARGE : ATOMIC + DONE(1.00861 SEC) : CHARGE + DONE(1.03196 SEC) : POTENTIALS + + ================================================================ + RELAX STEP: 1 (CELL_CHANGE# 1 IONS_CHANGE# 1) + ================================================================ + DONE(1.19438 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -2.45793894e+03 0.00000000e+00 1.7332e-01 0.64 + GE2 -2.46219883e+03 -4.25988861e+00 1.4168e-01 0.55 + GE3 -2.46500077e+03 -2.80193641e+00 2.2492e-02 0.55 + GE4 -2.46499379e+03 6.98190303e-03 1.3428e-02 0.59 + GE5 -2.46501010e+03 -1.63121636e-02 3.3742e-03 0.55 + GE6 -2.46501183e+03 -1.73605673e-03 7.6847e-04 0.55 + GE7 -2.46501188e+03 -4.14306497e-05 2.1532e-04 0.55 + GE8 -2.46501188e+03 -1.35047654e-06 5.4046e-05 0.55 + GE9 -2.46501188e+03 -3.46080069e-07 6.8958e-06 0.55 + GE10 -2.46501188e+03 -2.40100288e-09 6.9917e-07 0.55 + GE11 -2.46501188e+03 -6.72853120e-11 5.6648e-08 0.56 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 434.2558745463 12.2008568075 12.2008568075 + 12.2008568075 434.2558745463 -12.2008568075 + 12.2008568075 -12.2008568075 434.2558745463 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 434.255875 kbar + ETOT DIFF (eV) : 0.000000 + LARGEST GRAD (eV/Angstrom) : 2.061133 + DONE(8.245471 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 2 (CELL_CHANGE# 2 IONS_CHANGE# 1) + ================================================================ + DONE(8.293706 SEC) : LOCAL POTENTIAL + DONE(8.341506 SEC) : SYMMETRY + DONE(8.341800 SEC) : INIT K-POINTS + DONE(8.532371 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -2.46561624e+03 0.00000000e+00 3.8883e-02 0.39 + GE2 -2.46593181e+03 -3.15571191e-01 2.3724e-02 0.32 + GE3 -2.46601616e+03 -8.43526329e-02 6.2121e-03 0.31 + GE4 -2.46601727e+03 -1.10633693e-03 2.4731e-03 0.31 + GE5 -2.46601803e+03 -7.64722715e-04 1.8639e-03 0.31 + GE6 -2.46601802e+03 1.89811061e-05 7.6144e-04 0.31 + GE7 -2.46601805e+03 -3.12912242e-05 1.1759e-04 0.31 + GE8 -2.46601805e+03 -1.29441047e-06 9.1585e-06 0.31 + GE9 -2.46601805e+03 -7.65196410e-09 1.0173e-06 0.31 + GE10 -2.46601805e+03 -7.34724671e-11 2.0907e-07 0.31 + GE11 -2.46601805e+03 -5.41376073e-12 2.4805e-08 0.33 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -156.6421768830 -2.9352143407 -2.9352143407 + -2.9352143407 -156.6421768830 2.9352143407 + -2.9352143407 2.9352143407 -156.6421768830 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -156.642177 kbar + ETOT DIFF (eV) : -1.006170 + LARGEST GRAD (eV/Angstrom) : 0.549483 + DONE(13.069056 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 3 (CELL_CHANGE# 3 IONS_CHANGE# 1) + ================================================================ + DONE(13.117276 SEC) : LOCAL POTENTIAL + DONE(13.164893 SEC) : SYMMETRY + DONE(13.165179 SEC) : INIT K-POINTS + DONE(13.369459 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -2.46540852e+03 0.00000000e+00 5.9326e-02 0.49 + GE2 -2.46650965e+03 -1.10112840e+00 4.0629e-02 0.40 + GE3 -2.46672773e+03 -2.18083642e-01 9.1219e-03 0.40 + GE4 -2.46672592e+03 1.80905760e-03 3.1357e-03 0.40 + GE5 -2.46672709e+03 -1.16398784e-03 2.2070e-03 0.40 + GE6 -2.46672723e+03 -1.47438274e-04 6.7645e-04 0.41 + GE7 -2.46672726e+03 -2.51641850e-05 1.4280e-04 0.40 + GE8 -2.46672726e+03 -1.57970831e-06 1.1512e-05 0.40 + GE9 -2.46672726e+03 -6.31205832e-09 2.2388e-06 0.40 + GE10 -2.46672726e+03 -4.94199015e-10 1.9950e-07 0.40 + GE11 -2.46672726e+03 3.09357756e-12 4.2290e-08 0.42 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -12.6576545660 -2.0111496141 -2.0111496141 + -2.0111496141 -12.6576545660 2.0111496141 + -2.0111496141 2.0111496141 -12.6576545660 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -12.657655 kbar + ETOT DIFF (eV) : -0.709211 + LARGEST GRAD (eV/Angstrom) : 0.484248 + DONE(18.979101 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 4 (CELL_CHANGE# 4 IONS_CHANGE# 1) + ================================================================ + DONE(19.027352 SEC) : LOCAL POTENTIAL + DONE(19.075106 SEC) : SYMMETRY + DONE(19.075414 SEC) : INIT K-POINTS + DONE(19.280570 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -2.46666050e+03 0.00000000e+00 1.6082e-02 0.48 + GE2 -2.46671662e+03 -5.61185387e-02 7.9217e-03 0.47 + GE3 -2.46672697e+03 -1.03539626e-02 2.2440e-03 0.43 + GE4 -2.46672720e+03 -2.28453895e-04 8.5536e-04 0.40 + GE5 -2.46672726e+03 -5.73299597e-05 4.8440e-04 0.40 + GE6 -2.46672726e+03 2.10277969e-06 1.9231e-04 0.40 + GE7 -2.46672726e+03 -2.43924801e-06 2.7789e-05 0.40 + GE8 -2.46672726e+03 -6.97303983e-08 1.9909e-06 0.40 + GE9 -2.46672726e+03 -2.81515558e-10 3.0777e-07 0.40 + GE10 -2.46672726e+03 -3.09357756e-12 2.2995e-08 0.41 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -12.6576779190 -2.0111548412 -2.0111548412 + -2.0111548412 -12.6576779190 2.0111548412 + -2.0111548412 2.0111548412 -12.6576779190 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -12.657678 kbar + ETOT DIFF (eV) : -0.000000 + LARGEST GRAD (eV/Angstrom) : 0.484249 + DONE(24.557406 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 5 (CELL_CHANGE# 5 IONS_CHANGE# 1) + ================================================================ + DONE(24.605679 SEC) : LOCAL POTENTIAL + DONE(24.653692 SEC) : SYMMETRY + DONE(24.654003 SEC) : INIT K-POINTS + DONE(24.860312 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -2.46677291e+03 0.00000000e+00 3.4060e-03 0.49 + GE2 -2.46677299e+03 -7.97721882e-05 1.9988e-03 0.41 + GE3 -2.46677293e+03 5.90475902e-05 7.9729e-04 0.41 + GE4 -2.46677301e+03 -8.75361367e-05 1.6734e-04 0.41 + GE5 -2.46677302e+03 -8.04470150e-07 6.4921e-05 0.41 + GE6 -2.46677302e+03 -3.85736253e-07 2.3340e-05 0.40 + GE7 -2.46677302e+03 -7.47060311e-08 1.7958e-06 0.41 + GE8 -2.46677302e+03 -1.82134379e-10 9.3753e-08 0.42 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -11.2951613641 -0.9012412598 -0.9012412598 + -0.9012412598 -11.2951613641 0.9012412598 + -0.9012412598 0.9012412598 -11.2951613641 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -11.295161 kbar + ETOT DIFF (eV) : -0.045757 + LARGEST GRAD (eV/Angstrom) : 0.156550 + DONE(29.293600 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 6 (CELL_CHANGE# 6 IONS_CHANGE# 1) + ================================================================ + DONE(29.342018 SEC) : LOCAL POTENTIAL + DONE(29.389904 SEC) : SYMMETRY + DONE(29.390199 SEC) : INIT K-POINTS + DONE(29.595386 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -2.46677674e+03 0.00000000e+00 2.1285e-03 0.49 + GE2 -2.46677678e+03 -4.48979987e-05 1.2788e-03 0.41 + GE3 -2.46677675e+03 2.58767183e-05 5.0844e-04 0.41 + GE4 -2.46677679e+03 -3.30173995e-05 1.0424e-04 0.41 + GE5 -2.46677679e+03 -3.58242469e-07 4.3148e-05 0.41 + GE6 -2.46677679e+03 -1.81291766e-07 1.3988e-05 0.41 + GE7 -2.46677679e+03 -2.62215501e-08 1.1049e-06 0.41 + GE8 -2.46677679e+03 -7.15389811e-11 6.6497e-08 0.42 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -10.4068688951 -0.2671334555 -0.2671334555 + -0.2671334555 -10.4068688951 0.2671334555 + -0.2671334555 0.2671334555 -10.4068688951 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -10.406869 kbar + ETOT DIFF (eV) : -0.003772 + LARGEST GRAD (eV/Angstrom) : 0.178288 + DONE(34.043008 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 7 (CELL_CHANGE# 7 IONS_CHANGE# 1) + ================================================================ + DONE(34.091018 SEC) : LOCAL POTENTIAL + DONE(34.138319 SEC) : SYMMETRY + DONE(34.138600 SEC) : INIT K-POINTS + DONE(34.344935 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -2.46678257e+03 0.00000000e+00 1.4692e-03 0.50 + GE2 -2.46678298e+03 -4.06963716e-04 7.2056e-04 0.41 + GE3 -2.46678294e+03 3.47583841e-05 3.8558e-04 0.41 + GE4 -2.46678294e+03 1.93877522e-06 1.7769e-04 0.42 + GE5 -2.46678294e+03 -3.22804223e-06 2.9677e-05 0.41 + GE6 -2.46678294e+03 -4.01496097e-08 2.7921e-05 0.41 + GE7 -2.46678294e+03 -7.37230469e-08 1.8116e-06 0.41 + GE8 -2.46678294e+03 -2.13456852e-10 2.0937e-07 0.41 + GE9 -2.46678294e+03 -1.93348598e-12 1.5546e-08 0.43 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -3.7238463993 -0.1780986576 -0.1780986576 + -0.1780986576 -3.7238463993 0.1780986576 + -0.1780986576 0.1780986576 -3.7238463993 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -3.723846 kbar + ETOT DIFF (eV) : -0.006155 + LARGEST GRAD (eV/Angstrom) : 0.108406 + DONE(39.250511 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 8 (CELL_CHANGE# 8 IONS_CHANGE# 1) + ================================================================ + DONE(39.298567 SEC) : LOCAL POTENTIAL + DONE(39.346500 SEC) : SYMMETRY + DONE(39.346792 SEC) : INIT K-POINTS + DONE(39.552668 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -2.46678522e+03 0.00000000e+00 5.9688e-05 0.50 + GE2 -2.46678522e+03 -8.71502562e-07 2.5015e-05 0.42 + GE3 -2.46678522e+03 -4.54373071e-08 8.8548e-06 0.42 + GE4 -2.46678522e+03 -2.81886787e-08 5.5044e-06 0.42 + GE5 -2.46678522e+03 -1.25831267e-09 1.5784e-06 0.42 + GE6 -2.46678522e+03 1.29156863e-10 9.8176e-07 0.42 + GE7 -2.46678522e+03 -7.57926503e-11 1.0512e-07 0.41 + GE8 -2.46678522e+03 -1.93348598e-12 7.5154e-09 0.43 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 3.5101952762 -0.0513505148 -0.0513505148 + -0.0513505148 3.5101952762 0.0513505148 + -0.0513505148 0.0513505148 3.5101952762 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 3.510195 kbar + ETOT DIFF (eV) : -0.002278 + LARGEST GRAD (eV/Angstrom) : 0.033842 + DONE(44.071817 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 9 (CELL_CHANGE# 9 IONS_CHANGE# 1) + ================================================================ + DONE(44.120692 SEC) : LOCAL POTENTIAL + DONE(44.168074 SEC) : SYMMETRY + DONE(44.168329 SEC) : INIT K-POINTS + DONE(44.373039 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -2.46678530e+03 0.00000000e+00 1.0468e-03 0.50 + GE2 -2.46678552e+03 -2.20959870e-04 3.1932e-04 0.42 + GE3 -2.46678556e+03 -3.32177307e-05 2.4063e-04 0.41 + GE4 -2.46678556e+03 -6.78096579e-06 3.7449e-05 0.41 + GE5 -2.46678556e+03 -7.45231234e-08 2.3299e-05 0.42 + GE6 -2.46678556e+03 6.71731698e-09 1.0910e-05 0.41 + GE7 -2.46678556e+03 -8.84801852e-09 1.5335e-06 0.41 + GE8 -2.46678556e+03 -2.00309147e-10 8.9370e-08 0.43 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 0.5342151084 -0.0100102169 -0.0100102169 + -0.0100102169 0.5342151084 0.0100102169 + -0.0100102169 0.0100102169 0.5342151084 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.534215 kbar + ETOT DIFF (eV) : -0.000341 + LARGEST GRAD (eV/Angstrom) : 0.009039 + DONE(48.884063 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 10 (CELL_CHANGE# 10 IONS_CHANGE# 1) + ================================================================ + DONE(48.932418 SEC) : LOCAL POTENTIAL + DONE(48.980367 SEC) : SYMMETRY + DONE(48.980678 SEC) : INIT K-POINTS + DONE(49.187164 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -2.46678554e+03 0.00000000e+00 3.0672e-04 0.50 + GE2 -2.46678557e+03 -2.94620308e-05 1.4937e-04 0.41 + GE3 -2.46678557e+03 -3.67109087e-06 6.3231e-05 0.41 + GE4 -2.46678557e+03 -4.29094676e-08 2.1801e-05 0.41 + GE5 -2.46678557e+03 -2.17760792e-08 1.5539e-05 0.42 + GE6 -2.46678557e+03 6.87238255e-09 6.2340e-06 0.41 + GE7 -2.46678557e+03 -2.87393355e-09 4.5906e-07 0.41 + GE8 -2.46678557e+03 -2.04949513e-11 4.6284e-08 0.42 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -0.0814902112 -0.0009529547 -0.0009529547 + -0.0009529547 -0.0814902112 0.0009529547 + -0.0009529547 0.0009529547 -0.0814902112 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.081490 kbar + ETOT DIFF (eV) : -0.000010 + LARGEST GRAD (eV/Angstrom) : 0.008435 + + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Geometry relaxation thresholds are reached within 9 steps. + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + TIME STATISTICS +-------------------------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +-------------------------------------------------------------------- + total 53.69 105 0.51 100.00 + Driver atomic_world 53.69 1 53.69 100.00 + ESolver_KS_LCAO before_all_runners 1.00 1 1.00 1.86 + Charge atomic_rho 1.02 20 0.05 1.90 + Relax_Driver relax_driver 52.66 1 52.66 98.07 + ESolver_KS runner 42.63 10 4.26 79.39 + ESolver_KS_LCAO before_scf 2.86 10 0.29 5.32 + Record_adj for_2d 0.59 10 0.06 1.11 + XC_Functional v_xc 0.54 122 0.00 1.01 + Symmetry_rho begin 0.97 102 0.01 1.80 + Symmetry rhog_symmetry 0.70 102 0.01 1.30 + HSolverLCAO solve 37.59 92 0.41 70.01 + HamiltLCAO updateHk 20.24 276 0.07 37.69 + OperatorLCAO init 20.24 1380 0.01 37.69 + Veff contributeHR 19.56 92 0.21 36.42 + Gint cal_gint_vl 19.56 92 0.21 36.42 + Gint hr_gint_to_hR 4.50 92 0.05 8.38 + HSolverLCAO hamiltSolvePsiK 2.32 276 0.01 4.32 + DiagoElpa elpa_solve 1.85 276 0.01 3.44 + LCAO_domain dm2rho 14.82 92 0.16 27.60 + Gint cal_gint_rho 12.40 92 0.13 23.09 + Gint dm_2d_to_gint 1.04 102 0.01 1.95 + ESolver_KS_LCAO cal_force 10.01 10 1.00 18.64 + Force_Stress_LCAO getForceStress 10.01 10 1.00 18.64 + Forces cal_force_cc 0.65 10 0.06 1.20 + Forces cal_force_scc 0.67 10 0.07 1.25 + Stress stress_loc 2.00 10 0.20 3.73 + Stress stress_cc 2.61 10 0.26 4.85 + Nonlocal cal_force_stress 0.63 10 0.06 1.17 + Gint cal_gint_fvl 2.61 10 0.26 4.87 +-------------------------------------------------------------------- + + + START Time : Fri Jun 26 13:15:30 2026 + FINISH Time : Fri Jun 26 13:16:24 2026 + TOTAL Time : 54 + SEE INFORMATION IN : OUT.CaOMgO/ diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/5/str.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/5/str.out new file mode 100644 index 00000000000..e8518cb798f --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/5/str.out @@ -0,0 +1,12 @@ +4.194000 0.000000 0.000000 +0.000000 4.194000 0.000000 +0.000000 0.000000 4.194000 +-0.500000 0.000000 -0.500000 +0.000000 -0.500000 0.500000 +-1.000000 1.000000 1.000000 +-1.500000 0.500000 1.000000 Mg +-1.000000 0.500000 1.000000 O +-1.000000 0.500000 0.500000 Mg +-1.000000 -0.000000 0.500000 O +-0.500000 0.000000 0.500000 Ca +-0.500000 -0.000000 0.000000 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/5/str_relax.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/5/str_relax.out new file mode 100644 index 00000000000..c605bf39b07 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/5/str_relax.out @@ -0,0 +1,12 @@ +-2.2344565 0 -2.2344565 +0 -2.2344565 2.2344565 +-4.45782797 4.45782797 4.45782797 +1 0 0 +0 1 0 +0 0 1 +0.333333333 0.666666667 0.333333333 Ca +0 0 0.9907779588 Mg +0.666666667 0.333333333 0.6758887082 Mg +0.333333333 0.666666667 0.833333333 O +0 0 0.5197211862 O +0.666666667 0.333333333 0.1469454808 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/6/INPUT b/interfaces/ATAT_interface/examples/CaO-MgO_maps/6/INPUT new file mode 100644 index 00000000000..b2e869024c5 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/6/INPUT @@ -0,0 +1,9 @@ +INPUT_PARAMETERS +suffix CaOMgO +calculation cell-relax +ecutwfc 100 +basis_type lcao +kspacing 0.5 +scf_nmax 100 +pseudo_dir /home/chenshengjun/ABACUS-pot/apns-pseudopotentials-v1 +orbital_dir /home/chenshengjun/ABACUS-pot/apns-orbitals-efficiency-v1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/6/KPT b/interfaces/ATAT_interface/examples/CaO-MgO_maps/6/KPT new file mode 100644 index 00000000000..ec8b92e8b76 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/6/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +2 3 3 0 0 0 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/6/STRU b/interfaces/ATAT_interface/examples/CaO-MgO_maps/6/STRU new file mode 100644 index 00000000000..e0b77902e27 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/6/STRU @@ -0,0 +1,38 @@ +ATOMIC_SPECIES +Ca 40.078 Ca.upf +Mg 24.305 Mg.PD04.PBE.UPF +O 15.999 O.upf + +NUMERICAL_ORBITAL +Ca_gga_10au_100Ry_4s2p1d.orb +Mg_gga_9au_100Ry_2s1p.orb +O_gga_6au_100Ry_2s2p1d.orb + +LATTICE_CONSTANT +1.889726 + +LATTICE_VECTORS +-2.097000000 2.097000000 -4.194000000 +-4.194000000 -2.097000000 -2.097000000 +2.097000000 2.097000000 4.194000000 + +ATOMIC_POSITIONS +Direct + +Ca +0.0 +2 +0.666666667 0.666666667 1.000000000 1 1 1 +0.333333333 0.333333333 1.000000000 1 1 1 + +Mg +0.0 +1 +1.000000000 1.000000000 1.000000000 1 1 1 + +O +0.0 +3 +0.833333333 0.333333333 0.500000000 1 1 1 +0.500000000 1.000000000 0.500000000 1 1 1 +0.166666667 0.666666667 0.500000000 1 1 1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/6/energy b/interfaces/ATAT_interface/examples/CaO-MgO_maps/6/energy new file mode 100644 index 00000000000..ccf6e27f3c0 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/6/energy @@ -0,0 +1 @@ +-3493.5882213427557872 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/6/log.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/6/log.out new file mode 100644 index 00000000000..80fbbc0fbc7 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/6/log.out @@ -0,0 +1,488 @@ + + ABACUS v3.11.0-beta.4 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: unknown + + Fri Jun 26 12:51:44 2026 + MAKE THE DIR : OUT.CaOMgO/ + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz (x2) + WARNING: some of potential function is set to zero cause of less than 1e-30. + WARNING: some of potential function is set to zero cause of less than 1e-30. + WARNING: some of potential function is set to zero cause of less than 1e-30. + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + Warning: the number of valence electrons in pseudopotential > 2 for Ca: [Ar] 4s2 + Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. + If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + UNIFORM GRID DIM : 64 * 64 * 64 + UNIFORM GRID DIM(BIG): 16 * 16 * 16 + DONE(0.205055 SEC) : SYMMETRY + DONE(0.205153 SEC) : SETUP UNITCELL + DONE(0.345943 SEC) : INIT K-POINTS + ---------------------------------------------------------------- + Cell relaxation calculations + ---------------------------------------------------------------- + SPIN KPOINTS PROCESSES THREADS/PROC THREADS/TOTAL + 1 10 24 1 24 + ---------------------------------------------------------------- + Use Systematically Improvable Atomic bases + ---------------------------------------------------------------- + TOTAL NBASE 74 + ELEMENT ORBITALS NBASE NATOM + Ca 4s2p1d-10au 15 2 + Mg 2s1p-9au 5 1 + O 2s2p1d-6au 13 3 + ---------------------------------------------------------------- + Initial plane wave basis and FFT box + ---------------------------------------------------------------- + DONE(0.375278 SEC) : INIT PLANEWAVE + START CHARGE : ATOMIC + DONE(1.03465 SEC) : CHARGE + DONE(1.06808 SEC) : POTENTIALS + + ================================================================ + RELAX STEP: 1 (CELL_CHANGE# 1 IONS_CHANGE# 1) + ================================================================ + DONE(1.28077 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.48168771e+03 0.00000000e+00 1.4037e-01 1.93 + GE2 -3.48546869e+03 -3.78098169e+00 1.3001e-01 1.76 + GE3 -3.48947909e+03 -4.01040363e+00 1.7161e-02 1.75 + GE4 -3.48946675e+03 1.23430550e-02 7.2078e-03 1.76 + GE5 -3.48947601e+03 -9.25679322e-03 1.3024e-03 1.74 + GE6 -3.48947629e+03 -2.77172332e-04 5.2983e-04 1.74 + GE7 -3.48947632e+03 -3.71033979e-05 1.5410e-04 1.75 + GE8 -3.48947633e+03 -5.24572997e-06 3.6575e-05 1.74 + GE9 -3.48947633e+03 -5.18878030e-08 1.0649e-05 1.75 + GE10 -3.48947633e+03 -1.79520306e-08 7.7966e-07 1.75 + GE11 -3.48947633e+03 -7.96596222e-11 5.4946e-08 1.77 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 783.5865363173 -0.0000000000 -9.6979856947 + -0.0000000000 793.9807920361 0.0000000000 + -9.6979856947 -0.0000000000 783.5865363173 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 787.051288 kbar + ETOT DIFF (eV) : 0.000000 + LARGEST GRAD (eV/Angstrom) : 2.114580 + DONE(22.887933 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 2 (CELL_CHANGE# 2 IONS_CHANGE# 1) + ================================================================ + DONE(22.980115 SEC) : LOCAL POTENTIAL + DONE(23.027331 SEC) : SYMMETRY + DONE(23.027684 SEC) : INIT K-POINTS + DONE(23.347501 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.49331982e+03 0.00000000e+00 1.2596e-02 1.31 + GE2 -3.49335563e+03 -3.58043030e-02 2.8578e-03 1.21 + GE3 -3.49335623e+03 -6.05503862e-04 1.3851e-03 1.20 + GE4 -3.49335697e+03 -7.39264119e-04 7.6886e-04 1.21 + GE5 -3.49335714e+03 -1.71311608e-04 1.3705e-04 1.22 + GE6 -3.49335715e+03 -4.34416016e-06 6.2488e-05 1.20 + GE7 -3.49335715e+03 -1.42237979e-06 1.0193e-05 1.20 + GE8 -3.49335715e+03 -6.99612565e-09 1.9813e-06 1.20 + GE9 -3.49335715e+03 -6.34183400e-11 2.4200e-07 1.21 + GE10 -3.49335715e+03 -3.86697195e-12 2.1590e-08 1.21 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 103.2345938829 0.0000000000 1.7881560937 + 0.0000000000 122.4118824660 0.0000000000 + 1.7881560937 0.0000000000 103.2345938829 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 109.627023 kbar + ETOT DIFF (eV) : -3.880821 + LARGEST GRAD (eV/Angstrom) : 0.581304 + DONE(37.923105 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 3 (CELL_CHANGE# 3 IONS_CHANGE# 1) + ================================================================ + DONE(38.015450 SEC) : LOCAL POTENTIAL + DONE(38.062687 SEC) : SYMMETRY + DONE(38.063036 SEC) : INIT K-POINTS + DONE(38.376405 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.49351353e+03 0.00000000e+00 1.0293e-02 1.23 + GE2 -3.49353586e+03 -2.23309699e-02 2.4382e-03 1.12 + GE3 -3.49353630e+03 -4.41305906e-04 1.3723e-03 1.11 + GE4 -3.49353713e+03 -8.21865092e-04 5.5195e-04 1.12 + GE5 -3.49353721e+03 -8.23617153e-05 8.1390e-05 1.12 + GE6 -3.49353721e+03 -5.69753460e-07 1.2655e-05 1.11 + GE7 -3.49353721e+03 -5.46789834e-09 3.6943e-06 1.11 + GE8 -3.49353721e+03 -1.74323096e-09 2.6135e-06 1.11 + GE9 -3.49353721e+03 -1.27996772e-09 2.2200e-07 1.11 + GE10 -3.49353721e+03 -3.86697195e-12 2.0361e-08 1.13 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 26.0481690174 -0.0000000000 2.5641338442 + -0.0000000000 44.0715136824 -0.0000000000 + 2.5641338442 -0.0000000000 26.0481690174 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 32.055951 kbar + ETOT DIFF (eV) : -0.180061 + LARGEST GRAD (eV/Angstrom) : 0.388090 + DONE(51.943895 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 4 (CELL_CHANGE# 4 IONS_CHANGE# 1) + ================================================================ + DONE(52.036315 SEC) : LOCAL POTENTIAL + DONE(52.083515 SEC) : SYMMETRY + DONE(52.083874 SEC) : INIT K-POINTS + DONE(52.389822 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.49341481e+03 0.00000000e+00 3.2981e-03 1.03 + GE2 -3.49341718e+03 -2.36370415e-03 2.8038e-03 0.92 + GE3 -3.49341853e+03 -1.35489452e-03 5.1237e-04 0.93 + GE4 -3.49341854e+03 -1.22958300e-05 1.0921e-04 0.93 + GE5 -3.49341854e+03 -1.62969047e-06 2.6893e-05 0.93 + GE6 -3.49341854e+03 -1.49710592e-07 1.9064e-05 0.93 + GE7 -3.49341854e+03 -9.32945653e-08 3.3345e-06 0.92 + GE8 -3.49341854e+03 -1.07347141e-09 5.9987e-07 0.92 + GE9 -3.49341854e+03 -7.73394390e-12 6.9168e-08 0.93 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -81.8152209755 0.0000000000 3.5302201374 + 0.0000000000 -66.7480449051 -0.0000000000 + 3.5302201374 0.0000000000 -81.8152209755 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -76.792829 kbar + ETOT DIFF (eV) : 0.118665 + LARGEST GRAD (eV/Angstrom) : 0.131619 + DONE(62.973822 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 5 (CELL_CHANGE# 5 IONS_CHANGE# 1) + ================================================================ + DONE(63.066244 SEC) : LOCAL POTENTIAL + DONE(63.113440 SEC) : SYMMETRY + DONE(63.113804 SEC) : INIT K-POINTS + DONE(63.423172 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.49352946e+03 0.00000000e+00 9.9646e-03 1.15 + GE2 -3.49355245e+03 -2.29918854e-02 7.1672e-03 1.04 + GE3 -3.49356273e+03 -1.02791622e-02 1.3433e-03 1.04 + GE4 -3.49356274e+03 -1.03135839e-05 3.9598e-04 1.04 + GE5 -3.49356276e+03 -2.51036859e-05 7.2199e-05 1.03 + GE6 -3.49356276e+03 -4.32683999e-07 3.8293e-05 1.04 + GE7 -3.49356276e+03 -4.52494496e-07 1.1601e-05 1.04 + GE8 -3.49356276e+03 -2.47973443e-08 1.6429e-06 1.03 + GE9 -3.49356276e+03 -4.40834802e-11 2.3617e-07 1.03 + GE10 -3.49356276e+03 -3.09357756e-12 1.8571e-08 1.04 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -13.2102108744 0.0000000000 2.9634168892 + 0.0000000000 4.0023798448 -0.0000000000 + 2.9634168892 -0.0000000000 -13.2102108744 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -7.472681 kbar + ETOT DIFF (eV) : -0.144218 + LARGEST GRAD (eV/Angstrom) : 0.283465 + DONE(76.165133 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 6 (CELL_CHANGE# 6 IONS_CHANGE# 1) + ================================================================ + DONE(76.258127 SEC) : LOCAL POTENTIAL + DONE(76.306886 SEC) : SYMMETRY + DONE(76.307250 SEC) : INIT K-POINTS + DONE(76.616228 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.49356346e+03 0.00000000e+00 4.8587e-03 1.15 + GE2 -3.49356894e+03 -5.48475685e-03 3.2842e-03 1.04 + GE3 -3.49357131e+03 -2.36152972e-03 6.4036e-04 1.04 + GE4 -3.49357131e+03 -2.42222096e-06 2.1158e-04 1.05 + GE5 -3.49357131e+03 -6.60852513e-06 5.4704e-05 1.04 + GE6 -3.49357131e+03 -9.06931759e-07 3.1653e-05 1.04 + GE7 -3.49357132e+03 -2.51180710e-07 4.5951e-06 1.04 + GE8 -3.49357132e+03 -1.90719057e-09 7.8286e-07 1.04 + GE9 -3.49357132e+03 -1.08275215e-11 1.0570e-07 1.06 + GE10 -3.49357132e+03 3.09357756e-12 7.8770e-09 1.06 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -10.7685532998 0.0000000000 2.6268115107 + 0.0000000000 2.7423823359 0.0000000000 + 2.6268115107 0.0000000000 -10.7685532998 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -6.264908 kbar + ETOT DIFF (eV) : -0.008553 + LARGEST GRAD (eV/Angstrom) : 0.235610 + DONE(89.441713 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 7 (CELL_CHANGE# 7 IONS_CHANGE# 1) + ================================================================ + DONE(89.535022 SEC) : LOCAL POTENTIAL + DONE(89.582052 SEC) : SYMMETRY + DONE(89.582359 SEC) : INIT K-POINTS + DONE(89.892453 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.49358527e+03 0.00000000e+00 2.0608e-03 1.15 + GE2 -3.49358619e+03 -9.25013110e-04 8.1363e-04 1.04 + GE3 -3.49358636e+03 -1.68349987e-04 4.2227e-04 1.05 + GE4 -3.49358641e+03 -5.02941558e-05 8.4423e-05 1.05 + GE5 -3.49358641e+03 -1.67500829e-06 4.8254e-05 1.04 + GE6 -3.49358641e+03 -7.97327853e-07 1.3919e-05 1.05 + GE7 -3.49358641e+03 -3.58924603e-08 2.2863e-06 1.05 + GE8 -3.49358641e+03 -3.30239405e-10 3.0543e-07 1.06 + GE9 -3.49358641e+03 -4.64036634e-12 2.6818e-08 1.10 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -2.4603865915 0.0000000000 1.5959266820 + 0.0000000000 -0.8760077927 0.0000000000 + 1.5959266820 0.0000000000 -2.4603865915 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -1.932260 kbar + ETOT DIFF (eV) : -0.015096 + LARGEST GRAD (eV/Angstrom) : 0.084454 + DONE(101.788936 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 8 (CELL_CHANGE# 8 IONS_CHANGE# 1) + ================================================================ + DONE(101.881667 SEC) : LOCAL POTENTIAL + DONE(101.929239 SEC) : SYMMETRY + DONE(101.929596 SEC) : INIT K-POINTS + DONE(102.240239 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.49358445e+03 0.00000000e+00 3.0180e-03 1.16 + GE2 -3.49358635e+03 -1.90121831e-03 1.2457e-03 1.05 + GE3 -3.49358679e+03 -4.33983034e-04 6.0660e-04 1.06 + GE4 -3.49358689e+03 -9.95531666e-05 1.2079e-04 1.05 + GE5 -3.49358689e+03 -3.28147914e-06 7.7198e-05 1.06 + GE6 -3.49358689e+03 -2.00867770e-06 1.9399e-05 1.05 + GE7 -3.49358689e+03 -6.58924287e-08 3.2618e-06 1.06 + GE8 -3.49358689e+03 -6.43464133e-10 4.2469e-07 1.05 + GE9 -3.49358689e+03 -1.08275215e-11 3.5893e-08 1.07 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -1.7174274726 0.0000000000 1.0354003486 + 0.0000000000 0.7233886154 -0.0000000000 + 1.0354003486 0.0000000000 -1.7174274726 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.903822 kbar + ETOT DIFF (eV) : -0.000480 + LARGEST GRAD (eV/Angstrom) : 0.074007 + DONE(114.143526 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 9 (CELL_CHANGE# 9 IONS_CHANGE# 1) + ================================================================ + DONE(114.237086 SEC) : LOCAL POTENTIAL + DONE(114.284249 SEC) : SYMMETRY + DONE(114.284561 SEC) : INIT K-POINTS + DONE(114.596247 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.49358730e+03 0.00000000e+00 2.5276e-04 1.16 + GE2 -3.49358731e+03 -5.07734809e-06 1.1214e-04 1.05 + GE3 -3.49358731e+03 -5.37966641e-06 5.1938e-05 1.05 + GE4 -3.49358732e+03 -6.32212791e-07 6.1310e-06 1.06 + GE5 -3.49358732e+03 -6.49264591e-09 3.7289e-06 1.06 + GE6 -3.49358732e+03 -3.96132607e-09 1.2950e-06 1.06 + GE7 -3.49358732e+03 -2.85382530e-10 1.9735e-07 1.05 + GE8 -3.49358732e+03 -2.32018317e-12 4.6221e-08 1.06 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -0.1145737901 0.0000000000 -0.1710508393 + 0.0000000000 4.1651643225 -0.0000000000 + -0.1710508393 -0.0000000000 -0.1145737901 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 1.312006 kbar + ETOT DIFF (eV) : -0.000424 + LARGEST GRAD (eV/Angstrom) : 0.051602 + DONE(125.439084 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 10 (CELL_CHANGE# 10 IONS_CHANGE# 1) + ================================================================ + DONE(125.531836 SEC) : LOCAL POTENTIAL + DONE(125.579064 SEC) : SYMMETRY + DONE(125.579411 SEC) : INIT K-POINTS + DONE(125.889166 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.49358780e+03 0.00000000e+00 3.8876e-04 1.15 + GE2 -3.49358780e+03 7.77153087e-08 2.3724e-04 1.05 + GE3 -3.49358783e+03 -3.10578350e-05 7.9734e-05 1.05 + GE4 -3.49358783e+03 -9.42177662e-07 1.6199e-05 1.05 + GE5 -3.49358783e+03 -6.36604124e-08 8.2295e-06 1.04 + GE6 -3.49358783e+03 -1.50672695e-08 1.8476e-06 1.05 + GE7 -3.49358783e+03 -2.98530235e-10 1.7443e-07 1.05 + GE8 -3.49358783e+03 0.00000000e+00 1.0688e-08 1.07 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -0.5144182987 -0.0000000000 -0.0085823318 + -0.0000000000 2.2318727587 0.0000000000 + -0.0085823318 0.0000000000 -0.5144182987 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.401012 kbar + ETOT DIFF (eV) : -0.000519 + LARGEST GRAD (eV/Angstrom) : 0.035054 + DONE(136.676710 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 11 (CELL_CHANGE# 11 IONS_CHANGE# 1) + ================================================================ + DONE(136.769820 SEC) : LOCAL POTENTIAL + DONE(136.817151 SEC) : SYMMETRY + DONE(136.817511 SEC) : INIT K-POINTS + DONE(137.127776 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.49358815e+03 0.00000000e+00 6.2349e-05 1.16 + GE2 -3.49358815e+03 -7.94485629e-07 2.7432e-05 1.05 + GE3 -3.49358815e+03 -2.50326882e-07 1.1730e-05 1.07 + GE4 -3.49358815e+03 -3.43858880e-08 2.6757e-06 1.06 + GE5 -3.49358815e+03 -1.61794106e-09 1.8882e-06 1.04 + GE6 -3.49358815e+03 -1.14153012e-09 3.6210e-07 1.05 + GE7 -3.49358815e+03 -1.93348598e-11 6.3493e-08 1.06 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -0.9686106705 -0.0000000000 0.1840294690 + -0.0000000000 -0.0287870045 0.0000000000 + 0.1840294690 -0.0000000000 -0.9686106705 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.655336 kbar + ETOT DIFF (eV) : -0.000314 + LARGEST GRAD (eV/Angstrom) : 0.015454 + DONE(146.902933 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 12 (CELL_CHANGE# 12 IONS_CHANGE# 1) + ================================================================ + DONE(146.995495 SEC) : LOCAL POTENTIAL + DONE(147.042785 SEC) : SYMMETRY + DONE(147.043147 SEC) : INIT K-POINTS + DONE(147.355188 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.49358815e+03 0.00000000e+00 3.4808e-04 1.16 + GE2 -3.49358818e+03 -2.58445304e-05 1.6791e-04 1.05 + GE3 -3.49358819e+03 -8.89743378e-06 6.2177e-05 1.05 + GE4 -3.49358819e+03 -7.75737775e-07 1.4396e-05 1.06 + GE5 -3.49358819e+03 -4.48460471e-08 1.0222e-05 1.06 + GE6 -3.49358819e+03 -3.42551843e-08 2.0503e-06 1.05 + GE7 -3.49358819e+03 -6.05567808e-10 3.4086e-07 1.05 + GE8 -3.49358819e+03 -5.41376073e-12 3.8069e-08 1.13 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -0.0643603133 0.0000000000 0.1309220925 + 0.0000000000 0.5733481121 0.0000000000 + 0.1309220925 0.0000000000 -0.0643603133 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.148209 kbar + ETOT DIFF (eV) : -0.000037 + LARGEST GRAD (eV/Angstrom) : 0.012883 + DONE(158.245878 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 13 (CELL_CHANGE# 13 IONS_CHANGE# 1) + ================================================================ + DONE(158.340006 SEC) : LOCAL POTENTIAL + DONE(158.387333 SEC) : SYMMETRY + DONE(158.387707 SEC) : INIT K-POINTS + DONE(158.697251 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.49358819e+03 0.00000000e+00 2.7202e-05 1.16 + GE2 -3.49358819e+03 -1.12723006e-07 8.4749e-06 1.05 + GE3 -3.49358819e+03 -1.55684291e-08 5.5419e-06 1.05 + GE4 -3.49358819e+03 -1.28360267e-08 1.2113e-06 1.05 + GE5 -3.49358819e+03 -3.82056829e-10 3.4085e-07 1.04 + GE6 -3.49358819e+03 -2.70688037e-11 1.8865e-07 1.04 + GE7 -3.49358819e+03 -2.32018317e-12 3.6045e-08 1.06 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 0.4635818109 0.0000000000 0.1000248463 + 0.0000000000 0.9242276362 -0.0000000000 + 0.1000248463 0.0000000000 0.4635818109 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.617130 kbar + ETOT DIFF (eV) : -0.000005 + LARGEST GRAD (eV/Angstrom) : 0.011382 + DONE(168.435898 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 14 (CELL_CHANGE# 14 IONS_CHANGE# 1) + ================================================================ + DONE(168.528670 SEC) : LOCAL POTENTIAL + DONE(168.576053 SEC) : SYMMETRY + DONE(168.576398 SEC) : INIT K-POINTS + DONE(168.887150 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.49358822e+03 0.00000000e+00 8.0664e-05 1.15 + GE2 -3.49358822e+03 -1.61772529e-06 4.4545e-05 1.05 + GE3 -3.49358822e+03 -5.24652966e-07 1.1966e-05 1.05 + GE4 -3.49358822e+03 -1.84392691e-08 3.5796e-06 1.04 + GE5 -3.49358822e+03 -1.98685019e-09 7.6490e-07 1.05 + GE6 -3.49358822e+03 -1.12142187e-10 4.6510e-07 1.05 + GE7 -3.49358822e+03 -6.26449456e-11 8.7701e-08 1.07 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 0.1075210194 0.0000000000 0.0468824422 + 0.0000000000 0.2774524362 -0.0000000000 + 0.0468824422 -0.0000000000 0.1075210194 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.164165 kbar + ETOT DIFF (eV) : -0.000030 + LARGEST GRAD (eV/Angstrom) : 0.005472 + + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Geometry relaxation thresholds are reached within 13 steps. + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + TIME STATISTICS +----------------------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +----------------------------------------------------------------- + total 178.63 145 1.23 100.00 + Driver atomic_world 178.63 1 178.63 100.00 + Charge atomic_rho 2.56 28 0.09 1.43 + Relax_Driver relax_driver 177.56 1 177.56 99.40 + ESolver_KS runner 147.14 14 10.51 82.37 + ESolver_KS_LCAO before_scf 6.07 14 0.43 3.40 + Potential cal_veff 1.89 137 0.01 1.06 + XC_Functional v_xc 2.00 165 0.01 1.12 + HSolverLCAO solve 135.81 123 1.10 76.03 + HamiltLCAO updateHk 69.68 1230 0.06 39.01 + OperatorLCAO init 69.68 6150 0.01 39.01 + Veff contributeHR 68.18 123 0.55 38.17 + Gint cal_gint_vl 68.18 123 0.55 38.17 + Gint hr_gint_to_hR 11.23 123 0.09 6.29 + HSolverLCAO hamiltSolvePsiK 11.29 1230 0.01 6.32 + DiagoElpa elpa_solve 9.55 1230 0.01 5.35 + LCAO_domain dm2rho 53.84 123 0.44 30.14 + Gint cal_gint_rho 49.16 123 0.40 27.52 + Gint dm_2d_to_gint 1.89 137 0.01 1.06 + ESolver_KS_LCAO cal_force 30.39 14 2.17 17.01 + Force_Stress_LCAO getForceStress 30.39 14 2.17 17.01 + Stress stress_loc 5.15 14 0.37 2.88 + Stress stress_cc 6.74 14 0.48 3.77 + Gint cal_gint_fvl 11.81 14 0.84 6.61 +----------------------------------------------------------------- + + + START Time : Fri Jun 26 12:51:45 2026 + FINISH Time : Fri Jun 26 12:54:43 2026 + TOTAL Time : 178 + SEE INFORMATION IN : OUT.CaOMgO/ diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/6/str.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/6/str.out new file mode 100644 index 00000000000..d2534a4169f --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/6/str.out @@ -0,0 +1,12 @@ +4.194000 0.000000 0.000000 +0.000000 4.194000 0.000000 +0.000000 0.000000 4.194000 +-0.500000 0.500000 -1.000000 +-1.000000 -0.500000 -0.500000 +0.500000 0.500000 1.000000 +-1.000000 0.500000 -0.500000 Mg +-0.500000 0.500000 -0.500000 O +-0.500000 0.500000 -0.000000 Ca +-1.000000 -0.000000 -0.500000 O +0.000000 0.500000 0.500000 Ca +-0.500000 0.000000 0.000000 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/6/str_relax.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/6/str_relax.out new file mode 100644 index 00000000000..a28ee7b63ff --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/6/str_relax.out @@ -0,0 +1,12 @@ +-2.32974791 2.35484336 -4.64799934 +-4.64799934 -2.35484336 -2.32974791 +2.32974791 2.35484336 4.64799934 +1 0 0 +0 1 0 +0 0 1 +0.6655779721 0.6655779721 0 Ca +0.3344220279 0.3344220279 0 Ca +0 0 0 Mg +0.8464498726 0.3464498726 0.5 O +0.5 0 0.5 O +0.1535501274 0.6535501274 0.5 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/7/INPUT b/interfaces/ATAT_interface/examples/CaO-MgO_maps/7/INPUT new file mode 100644 index 00000000000..b2e869024c5 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/7/INPUT @@ -0,0 +1,9 @@ +INPUT_PARAMETERS +suffix CaOMgO +calculation cell-relax +ecutwfc 100 +basis_type lcao +kspacing 0.5 +scf_nmax 100 +pseudo_dir /home/chenshengjun/ABACUS-pot/apns-pseudopotentials-v1 +orbital_dir /home/chenshengjun/ABACUS-pot/apns-orbitals-efficiency-v1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/7/KPT b/interfaces/ATAT_interface/examples/CaO-MgO_maps/7/KPT new file mode 100644 index 00000000000..ec8b92e8b76 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/7/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +2 3 3 0 0 0 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/7/STRU b/interfaces/ATAT_interface/examples/CaO-MgO_maps/7/STRU new file mode 100644 index 00000000000..666df3d0ad0 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/7/STRU @@ -0,0 +1,38 @@ +ATOMIC_SPECIES +Ca 40.078 Ca.upf +Mg 24.305 Mg.PD04.PBE.UPF +O 15.999 O.upf + +NUMERICAL_ORBITAL +Ca_gga_10au_100Ry_4s2p1d.orb +Mg_gga_9au_100Ry_2s1p.orb +O_gga_6au_100Ry_2s2p1d.orb + +LATTICE_CONSTANT +1.889726 + +LATTICE_VECTORS +-2.097000000 2.097000000 -4.194000000 +-4.194000000 -2.097000000 -2.097000000 +2.097000000 2.097000000 4.194000000 + +ATOMIC_POSITIONS +Direct + +Ca +0.0 +1 +0.333333333 0.333333333 1.000000000 1 1 1 + +Mg +0.0 +2 +1.000000000 1.000000000 1.000000000 1 1 1 +0.666666667 0.666666667 1.000000000 1 1 1 + +O +0.0 +3 +0.833333333 0.333333333 0.500000000 1 1 1 +0.500000000 1.000000000 0.500000000 1 1 1 +0.166666667 0.666666667 0.500000000 1 1 1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/7/energy b/interfaces/ATAT_interface/examples/CaO-MgO_maps/7/energy new file mode 100644 index 00000000000..c48632bf156 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/7/energy @@ -0,0 +1 @@ +-2466.7818285240700789 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/7/log.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/7/log.out new file mode 100644 index 00000000000..06c6117db3e --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/7/log.out @@ -0,0 +1,350 @@ + + ABACUS v3.11.0-beta.4 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: unknown + + Fri Jun 26 12:56:44 2026 + MAKE THE DIR : OUT.CaOMgO/ + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz (x2) + WARNING: some of potential function is set to zero cause of less than 1e-30. + WARNING: some of potential function is set to zero cause of less than 1e-30. + WARNING: some of potential function is set to zero cause of less than 1e-30. + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + Warning: the number of valence electrons in pseudopotential > 2 for Ca: [Ar] 4s2 + Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. + If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + UNIFORM GRID DIM : 64 * 64 * 64 + UNIFORM GRID DIM(BIG): 16 * 16 * 16 + DONE(0.219705 SEC) : SYMMETRY + DONE(0.219803 SEC) : SETUP UNITCELL + DONE(0.358313 SEC) : INIT K-POINTS + ---------------------------------------------------------------- + Cell relaxation calculations + ---------------------------------------------------------------- + SPIN KPOINTS PROCESSES THREADS/PROC THREADS/TOTAL + 1 10 24 1 24 + ---------------------------------------------------------------- + Use Systematically Improvable Atomic bases + ---------------------------------------------------------------- + TOTAL NBASE 64 + ELEMENT ORBITALS NBASE NATOM + Ca 4s2p1d-10au 15 1 + Mg 2s1p-9au 5 2 + O 2s2p1d-6au 13 3 + ---------------------------------------------------------------- + Initial plane wave basis and FFT box + ---------------------------------------------------------------- + DONE(0.371584 SEC) : INIT PLANEWAVE + START CHARGE : ATOMIC + DONE(1.01832 SEC) : CHARGE + DONE(1.05173 SEC) : POTENTIALS + + ================================================================ + RELAX STEP: 1 (CELL_CHANGE# 1 IONS_CHANGE# 1) + ================================================================ + DONE(1.26157 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -2.45799168e+03 0.00000000e+00 1.7461e-01 1.32 + GE2 -2.46235655e+03 -4.36486213e+00 1.4108e-01 1.26 + GE3 -2.46506121e+03 -2.70466674e+00 2.2039e-02 1.26 + GE4 -2.46504949e+03 1.17210233e-02 6.1052e-03 1.24 + GE5 -2.46505485e+03 -5.35600375e-03 1.2029e-03 1.24 + GE6 -2.46505512e+03 -2.73779870e-04 3.9680e-04 1.25 + GE7 -2.46505514e+03 -1.83860557e-05 5.6192e-05 1.25 + GE8 -2.46505514e+03 1.52579112e-07 2.2124e-05 1.25 + GE9 -2.46505514e+03 -6.22497411e-08 8.1300e-07 1.25 + GE10 -2.46505514e+03 -2.70688037e-11 1.3372e-07 1.28 + GE11 -2.46505514e+03 3.86697195e-13 7.4603e-09 1.28 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 431.6240685765 -0.0000000000 -9.6362837236 + -0.0000000000 442.0219078998 0.0000000000 + -9.6362837236 -0.0000000000 431.6240685765 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 435.090015 kbar + ETOT DIFF (eV) : 0.000000 + LARGEST GRAD (eV/Angstrom) : 2.211694 + DONE(16.813306 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 2 (CELL_CHANGE# 2 IONS_CHANGE# 1) + ================================================================ + DONE(16.905525 SEC) : LOCAL POTENTIAL + DONE(16.952752 SEC) : SYMMETRY + DONE(16.953100 SEC) : INIT K-POINTS + DONE(17.266983 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -2.46595220e+03 0.00000000e+00 3.1797e-02 0.79 + GE2 -2.46608993e+03 -1.37732787e-01 1.7107e-02 0.71 + GE3 -2.46615177e+03 -6.18392539e-02 4.7182e-03 0.71 + GE4 -2.46615405e+03 -2.27572859e-03 2.0723e-03 0.71 + GE5 -2.46615460e+03 -5.47522326e-04 1.0282e-03 0.72 + GE6 -2.46615489e+03 -2.94789373e-04 1.6369e-04 0.73 + GE7 -2.46615489e+03 -1.29405045e-06 1.8314e-05 0.73 + GE8 -2.46615489e+03 -8.86619329e-09 2.6682e-06 0.72 + GE9 -2.46615489e+03 -1.75947224e-10 1.7861e-07 0.71 + GE10 -2.46615489e+03 -3.86697195e-13 3.1390e-08 0.72 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -156.8924067659 0.0000000000 6.1143538608 + 0.0000000000 -132.1664519155 -0.0000000000 + 6.1143538608 -0.0000000000 -156.8924067659 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -148.650422 kbar + ETOT DIFF (eV) : -1.099753 + LARGEST GRAD (eV/Angstrom) : 0.340792 + DONE(26.472246 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 3 (CELL_CHANGE# 3 IONS_CHANGE# 1) + ================================================================ + DONE(26.564892 SEC) : LOCAL POTENTIAL + DONE(26.612093 SEC) : SYMMETRY + DONE(26.612450 SEC) : INIT K-POINTS + DONE(26.937222 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -2.46623292e+03 0.00000000e+00 4.6322e-02 0.98 + GE2 -2.46663904e+03 -4.06120134e-01 2.3484e-02 0.90 + GE3 -2.46674998e+03 -1.10934512e-01 5.8736e-03 0.89 + GE4 -2.46675270e+03 -2.72573653e-03 1.7118e-03 0.88 + GE5 -2.46675304e+03 -3.31878658e-04 9.3427e-04 0.88 + GE6 -2.46675327e+03 -2.37179571e-04 1.2875e-04 0.88 + GE7 -2.46675327e+03 -9.40196612e-07 2.1283e-05 0.89 + GE8 -2.46675327e+03 -2.11144402e-08 4.1416e-06 0.89 + GE9 -2.46675327e+03 -7.50965953e-10 4.2499e-07 0.88 + GE10 -2.46675327e+03 -3.82830223e-11 6.9056e-08 0.89 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -21.0828716796 -0.0000000000 4.7608316732 + 0.0000000000 8.7540726671 0.0000000000 + 4.7608316732 0.0000000000 -21.0828716796 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -11.137224 kbar + ETOT DIFF (eV) : -0.598382 + LARGEST GRAD (eV/Angstrom) : 0.249776 + DONE(37.989767 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 4 (CELL_CHANGE# 4 IONS_CHANGE# 1) + ================================================================ + DONE(38.082027 SEC) : LOCAL POTENTIAL + DONE(38.129882 SEC) : SYMMETRY + DONE(38.130248 SEC) : INIT K-POINTS + DONE(38.454654 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -2.46672038e+03 0.00000000e+00 1.3265e-02 0.96 + GE2 -2.46674497e+03 -2.45838434e-02 6.6633e-03 0.89 + GE3 -2.46675305e+03 -8.07777940e-03 1.7950e-03 0.88 + GE4 -2.46675326e+03 -2.10786445e-04 3.9764e-04 0.88 + GE5 -2.46675327e+03 -1.41374321e-05 9.7038e-05 0.88 + GE6 -2.46675327e+03 -2.71683627e-06 5.3055e-05 0.89 + GE7 -2.46675327e+03 -3.58773017e-07 4.0161e-06 0.89 + GE8 -2.46675327e+03 -1.29543560e-10 7.7250e-07 0.88 + GE9 -2.46675327e+03 -2.20417401e-11 4.6542e-08 0.90 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -21.0828230856 -0.0000000000 4.7608336727 + 0.0000000000 8.7540986931 -0.0000000000 + 4.7608336727 0.0000000000 -21.0828230856 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -11.137182 kbar + ETOT DIFF (eV) : -0.000000 + LARGEST GRAD (eV/Angstrom) : 0.249784 + DONE(48.625167 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 5 (CELL_CHANGE# 5 IONS_CHANGE# 1) + ================================================================ + DONE(48.717462 SEC) : LOCAL POTENTIAL + DONE(48.764666 SEC) : SYMMETRY + DONE(48.765025 SEC) : INIT K-POINTS + DONE(49.092179 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -2.46677544e+03 0.00000000e+00 3.1800e-03 0.97 + GE2 -2.46677647e+03 -1.03253362e-03 1.1411e-03 0.89 + GE3 -2.46677684e+03 -3.70392479e-04 6.5654e-04 0.90 + GE4 -2.46677691e+03 -6.13381295e-05 9.9143e-05 0.90 + GE5 -2.46677691e+03 -2.21888204e-06 7.2047e-05 0.90 + GE6 -2.46677691e+03 -1.38041425e-06 1.1007e-05 0.89 + GE7 -2.46677691e+03 -3.57772245e-09 1.0337e-06 0.89 + GE8 -2.46677691e+03 -4.75637550e-11 1.5748e-07 0.90 + GE9 -2.46677691e+03 7.73394390e-13 1.6198e-08 0.91 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -8.4265419993 -0.0000000000 3.1278230030 + -0.0000000000 4.7381680844 0.0000000000 + 3.1278230030 -0.0000000000 -8.4265419993 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -4.038305 kbar + ETOT DIFF (eV) : -0.023635 + LARGEST GRAD (eV/Angstrom) : 0.113505 + DONE(59.353327 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 6 (CELL_CHANGE# 6 IONS_CHANGE# 1) + ================================================================ + DONE(59.445762 SEC) : LOCAL POTENTIAL + DONE(59.493603 SEC) : SYMMETRY + DONE(59.493978 SEC) : INIT K-POINTS + DONE(59.817657 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -2.46678151e+03 0.00000000e+00 1.0196e-03 0.98 + GE2 -2.46678161e+03 -1.05267470e-04 3.6131e-04 0.90 + GE3 -2.46678165e+03 -3.74248859e-05 2.1146e-04 0.90 + GE4 -2.46678166e+03 -6.30360744e-06 2.9845e-05 0.90 + GE5 -2.46678166e+03 -2.27065499e-07 2.2386e-05 0.90 + GE6 -2.46678166e+03 -1.37939530e-07 3.5391e-06 0.90 + GE7 -2.46678166e+03 -3.61175180e-10 3.2682e-07 0.90 + GE8 -2.46678166e+03 -1.54678878e-12 5.1158e-08 0.91 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 1.4429091971 0.0000000000 1.8346724602 + 0.0000000000 2.2001796777 0.0000000000 + 1.8346724602 0.0000000000 1.4429091971 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 1.695333 kbar + ETOT DIFF (eV) : -0.004749 + LARGEST GRAD (eV/Angstrom) : 0.018844 + DONE(69.251979 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 7 (CELL_CHANGE# 7 IONS_CHANGE# 1) + ================================================================ + DONE(69.345240 SEC) : LOCAL POTENTIAL + DONE(69.392189 SEC) : SYMMETRY + DONE(69.392551 SEC) : INIT K-POINTS + DONE(69.717396 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -2.46678125e+03 0.00000000e+00 2.0123e-03 0.98 + GE2 -2.46678162e+03 -3.68389666e-04 7.4334e-04 0.89 + GE3 -2.46678179e+03 -1.66566707e-04 4.2275e-04 0.89 + GE4 -2.46678181e+03 -2.19629297e-05 6.3603e-05 0.89 + GE5 -2.46678181e+03 -9.15251936e-07 4.8367e-05 0.89 + GE6 -2.46678181e+03 -5.84832331e-07 7.6822e-06 0.90 + GE7 -2.46678181e+03 -1.60479336e-09 7.3852e-07 0.90 + GE8 -2.46678181e+03 -2.70688037e-11 1.0639e-07 0.90 + GE9 -2.46678181e+03 1.54678878e-12 1.0427e-08 0.91 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -0.7904605601 -0.0000000000 0.0783398823 + -0.0000000000 -0.4025721807 0.0000000000 + 0.0783398823 0.0000000000 -0.7904605601 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.661164 kbar + ETOT DIFF (eV) : -0.000155 + LARGEST GRAD (eV/Angstrom) : 0.007100 + DONE(79.991747 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 8 (CELL_CHANGE# 8 IONS_CHANGE# 1) + ================================================================ + DONE(80.084786 SEC) : LOCAL POTENTIAL + DONE(80.131806 SEC) : SYMMETRY + DONE(80.132122 SEC) : INIT K-POINTS + DONE(80.458591 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -2.46678180e+03 0.00000000e+00 3.2666e-04 0.99 + GE2 -2.46678181e+03 -1.15408092e-05 1.3247e-04 0.90 + GE3 -2.46678181e+03 -3.24432334e-06 5.2931e-05 0.90 + GE4 -2.46678181e+03 -4.07585804e-07 1.6999e-05 0.90 + GE5 -2.46678181e+03 -2.21283603e-08 6.3369e-06 0.90 + GE6 -2.46678181e+03 -1.50494814e-08 1.9925e-06 0.90 + GE7 -2.46678181e+03 -1.71693555e-10 1.4331e-07 0.91 + GE8 -2.46678181e+03 1.16009159e-12 2.4403e-08 0.91 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -0.6381135491 -0.0000000000 0.1986272130 + -0.0000000000 -0.2252741335 -0.0000000000 + 0.1986272130 -0.0000000000 -0.6381135491 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.500500 kbar + ETOT DIFF (eV) : -0.000001 + LARGEST GRAD (eV/Angstrom) : 0.007902 + DONE(89.888122 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 9 (CELL_CHANGE# 9 IONS_CHANGE# 1) + ================================================================ + DONE(89.980476 SEC) : LOCAL POTENTIAL + DONE(90.027700 SEC) : SYMMETRY + DONE(90.028050 SEC) : INIT K-POINTS + DONE(90.352670 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -2.46678183e+03 0.00000000e+00 6.3559e-05 0.99 + GE2 -2.46678183e+03 -5.94914300e-08 2.8465e-05 0.90 + GE3 -2.46678183e+03 -6.14430907e-08 1.1596e-05 0.90 + GE4 -2.46678183e+03 -4.60204465e-08 3.1655e-06 0.90 + GE5 -2.46678183e+03 -3.16705003e-10 1.2679e-06 0.90 + GE6 -2.46678183e+03 -2.55220149e-10 1.9145e-07 0.90 + GE7 -2.46678183e+03 -3.86697195e-12 2.9007e-08 0.92 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -0.0715359695 0.0000000000 -0.1332858581 + 0.0000000000 0.1618216641 0.0000000000 + -0.1332858581 0.0000000000 -0.0715359695 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.006250 kbar + ETOT DIFF (eV) : -0.000015 + LARGEST GRAD (eV/Angstrom) : 0.002811 + + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Geometry relaxation thresholds are reached within 8 steps. + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + TIME STATISTICS +-------------------------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +-------------------------------------------------------------------- + total 98.89 95 1.04 100.00 + Driver atomic_world 98.89 1 98.89 100.00 + ESolver_KS_LCAO before_all_runners 1.01 1 1.01 1.02 + Charge atomic_rho 1.61 18 0.09 1.63 + Relax_Driver relax_driver 97.83 1 97.83 98.93 + ESolver_KS runner 80.30 9 8.92 81.20 + ESolver_KS_LCAO before_scf 3.91 9 0.43 3.96 + Potential cal_veff 1.23 90 0.01 1.24 + PotXC cal_veff 1.09 90 0.01 1.11 + XC_Functional v_xc 1.30 108 0.01 1.31 + Symmetry_rho begin 1.04 90 0.01 1.05 + HSolverLCAO solve 72.93 81 0.90 73.75 + HamiltLCAO updateHk 36.69 810 0.05 37.10 + OperatorLCAO init 36.68 4050 0.01 37.10 + Veff contributeHR 35.92 81 0.44 36.33 + Gint cal_gint_vl 35.92 81 0.44 36.33 + Gint hr_gint_to_hR 4.62 81 0.06 4.67 + HSolverLCAO hamiltSolvePsiK 5.99 810 0.01 6.05 + DiagoElpa elpa_solve 5.07 810 0.01 5.12 + LCAO_domain dm2rho 29.74 81 0.37 30.08 + Gint cal_gint_rho 26.88 81 0.33 27.18 + ESolver_KS_LCAO cal_force 17.52 9 1.95 17.72 + Force_Stress_LCAO getForceStress 17.52 9 1.95 17.71 + Forces cal_force_cc 1.08 9 0.12 1.09 + Forces cal_force_scc 1.08 9 0.12 1.09 + Stress stress_loc 3.23 9 0.36 3.26 + Stress stress_cc 4.25 9 0.47 4.29 + Gint cal_gint_fvl 6.24 9 0.69 6.31 +-------------------------------------------------------------------- + + + START Time : Fri Jun 26 12:56:44 2026 + FINISH Time : Fri Jun 26 12:58:23 2026 + TOTAL Time : 99 + SEE INFORMATION IN : OUT.CaOMgO/ diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/7/str.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/7/str.out new file mode 100644 index 00000000000..3d2ec0428a5 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/7/str.out @@ -0,0 +1,12 @@ +4.194000 0.000000 0.000000 +0.000000 4.194000 0.000000 +0.000000 0.000000 4.194000 +-0.500000 0.500000 -1.000000 +-1.000000 -0.500000 -0.500000 +0.500000 0.500000 1.000000 +-1.000000 0.500000 -0.500000 Mg +-0.500000 0.500000 -0.500000 O +-0.500000 0.500000 -0.000000 Mg +-1.000000 -0.000000 -0.500000 O +0.000000 0.500000 0.500000 Ca +-0.500000 0.000000 0.000000 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/7/str_relax.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/7/str_relax.out new file mode 100644 index 00000000000..75c1638bb09 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/7/str_relax.out @@ -0,0 +1,12 @@ +-2.23650764 2.27019749 -4.46070732 +-4.46070732 -2.27019749 -2.23650764 +2.23650764 2.27019749 4.46070732 +1 0 0 +0 1 0 +0 0 1 +0.333333333 0.333333333 0 Ca +0.0029068872 0.0029068872 0 Mg +0.6637597798 0.6637597798 0 Mg +0.833333333 0.333333333 0.5 O +0.514306529 0.014306529 0.5 O +0.152360138 0.652360138 0.5 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/8/INPUT b/interfaces/ATAT_interface/examples/CaO-MgO_maps/8/INPUT new file mode 100644 index 00000000000..b2e869024c5 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/8/INPUT @@ -0,0 +1,9 @@ +INPUT_PARAMETERS +suffix CaOMgO +calculation cell-relax +ecutwfc 100 +basis_type lcao +kspacing 0.5 +scf_nmax 100 +pseudo_dir /home/chenshengjun/ABACUS-pot/apns-pseudopotentials-v1 +orbital_dir /home/chenshengjun/ABACUS-pot/apns-orbitals-efficiency-v1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/8/KPT b/interfaces/ATAT_interface/examples/CaO-MgO_maps/8/KPT new file mode 100644 index 00000000000..8719a39c88d --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/8/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +3 3 4 0 0 0 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/8/STRU b/interfaces/ATAT_interface/examples/CaO-MgO_maps/8/STRU new file mode 100644 index 00000000000..6bda7601d4b --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/8/STRU @@ -0,0 +1,38 @@ +ATOMIC_SPECIES +Ca 40.078 Ca.upf +Mg 24.305 Mg.PD04.PBE.UPF +O 15.999 O.upf + +NUMERICAL_ORBITAL +Ca_gga_10au_100Ry_4s2p1d.orb +Mg_gga_9au_100Ry_2s1p.orb +O_gga_6au_100Ry_2s2p1d.orb + +LATTICE_CONSTANT +1.889726 + +LATTICE_VECTORS +0.000000000 -2.097000000 -6.291000000 +0.000000000 2.097000000 -6.291000000 +2.097000000 0.000000000 6.291000000 + +ATOMIC_POSITIONS +Direct + +Ca +0.0 +2 +1.000000000 1.000000000 1.000000000 1 1 1 +0.333333333 0.333333333 1.000000000 1 1 1 + +Mg +0.0 +1 +0.666666667 0.666666667 1.000000000 1 1 1 + +O +0.0 +3 +0.833333333 0.833333333 1.000000000 1 1 1 +0.166666667 0.166666667 1.000000000 1 1 1 +0.500000000 0.500000000 1.000000000 1 1 1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/8/energy b/interfaces/ATAT_interface/examples/CaO-MgO_maps/8/energy new file mode 100644 index 00000000000..6589b0abae0 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/8/energy @@ -0,0 +1 @@ +-3493.5257350355923336 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/8/log.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/8/log.out new file mode 100644 index 00000000000..5e379109db6 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/8/log.out @@ -0,0 +1,491 @@ + + ABACUS v3.11.0-beta.4 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: unknown + + Fri Jun 26 13:05:02 2026 + MAKE THE DIR : OUT.CaOMgO/ + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz (x2) + WARNING: some of potential function is set to zero cause of less than 1e-30. + WARNING: some of potential function is set to zero cause of less than 1e-30. + WARNING: some of potential function is set to zero cause of less than 1e-30. + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + Warning: the number of valence electrons in pseudopotential > 2 for Ca: [Ar] 4s2 + Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. + If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + UNIFORM GRID DIM : 80 * 80 * 80 + UNIFORM GRID DIM(BIG): 20 * 20 * 20 + DONE(0.221179 SEC) : SYMMETRY + DONE(0.221275 SEC) : SETUP UNITCELL + DONE(0.359791 SEC) : INIT K-POINTS + ---------------------------------------------------------------- + Cell relaxation calculations + ---------------------------------------------------------------- + SPIN KPOINTS PROCESSES THREADS/PROC THREADS/TOTAL + 1 14 24 1 24 + ---------------------------------------------------------------- + Use Systematically Improvable Atomic bases + ---------------------------------------------------------------- + TOTAL NBASE 74 + ELEMENT ORBITALS NBASE NATOM + Ca 4s2p1d-10au 15 2 + Mg 2s1p-9au 5 1 + O 2s2p1d-6au 13 3 + ---------------------------------------------------------------- + Initial plane wave basis and FFT box + ---------------------------------------------------------------- + DONE(0.391429 SEC) : INIT PLANEWAVE + START CHARGE : ATOMIC + DONE(1.04223 SEC) : CHARGE + DONE(1.06865 SEC) : POTENTIALS + + ================================================================ + RELAX STEP: 1 (CELL_CHANGE# 1 IONS_CHANGE# 1) + ================================================================ + DONE(1.34664 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.48151266e+03 0.00000000e+00 1.4105e-01 2.74 + GE2 -3.48509168e+03 -3.57901966e+00 1.3267e-01 2.63 + GE3 -3.48938014e+03 -4.28845811e+00 1.8968e-02 2.62 + GE4 -3.48939877e+03 -1.86340623e-02 1.3074e-02 2.62 + GE5 -3.48941687e+03 -1.80964085e-02 4.5962e-03 2.63 + GE6 -3.48942059e+03 -3.71761166e-03 8.6402e-04 2.62 + GE7 -3.48942070e+03 -1.07771593e-04 1.8585e-04 2.62 + GE8 -3.48942070e+03 -5.06365669e-06 7.5238e-05 2.64 + GE9 -3.48942070e+03 -6.57890258e-07 1.4179e-05 2.62 + GE10 -3.48942070e+03 -3.21152021e-08 1.4508e-06 2.63 + GE11 -3.48942070e+03 -3.19411883e-10 1.0531e-07 2.62 + GE12 -3.48942070e+03 0.00000000e+00 8.4683e-09 2.63 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 795.8706441515 0.0000000000 0.0000000000 + 0.0000000000 795.8706441515 -0.0000000000 + 0.0000000000 -0.0000000000 775.6446784355 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 789.128656 kbar + ETOT DIFF (eV) : 0.000000 + LARGEST GRAD (eV/Angstrom) : 2.053621 + DONE(35.848842 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 2 (CELL_CHANGE# 2 IONS_CHANGE# 1) + ================================================================ + DONE(35.894319 SEC) : LOCAL POTENTIAL + DONE(35.941634 SEC) : SYMMETRY + DONE(35.942069 SEC) : INIT K-POINTS + DONE(36.221258 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.49319687e+03 0.00000000e+00 1.2896e-02 1.86 + GE2 -3.49324088e+03 -4.40146299e-02 7.8858e-03 1.76 + GE3 -3.49325613e+03 -1.52490404e-02 2.2295e-03 1.76 + GE4 -3.49325830e+03 -2.16222694e-03 9.2984e-04 1.77 + GE5 -3.49325839e+03 -9.17925359e-05 2.5732e-04 1.79 + GE6 -3.49325839e+03 -6.35833669e-06 1.1475e-04 1.77 + GE7 -3.49325840e+03 -3.16384199e-06 2.0573e-05 1.89 + GE8 -3.49325840e+03 -4.04005762e-08 3.2449e-06 1.76 + GE9 -3.49325840e+03 -2.72234825e-10 2.6239e-07 1.76 + GE10 -3.49325840e+03 -1.54678878e-12 3.4951e-08 1.78 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 123.8249257873 0.0000000000 0.0000000000 + -0.0000000000 123.8249257873 -0.0000000000 + -0.0000000000 -0.0000000000 103.7105916591 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 117.120148 kbar + ETOT DIFF (eV) : -3.837696 + LARGEST GRAD (eV/Angstrom) : 0.625993 + DONE(56.470057 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 3 (CELL_CHANGE# 3 IONS_CHANGE# 1) + ================================================================ + DONE(56.515503 SEC) : LOCAL POTENTIAL + DONE(56.562790 SEC) : SYMMETRY + DONE(56.563261 SEC) : INIT K-POINTS + DONE(56.836353 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.49342008e+03 0.00000000e+00 1.0276e-02 1.71 + GE2 -3.49344398e+03 -2.38934342e-02 6.3488e-03 1.62 + GE3 -3.49345423e+03 -1.02480975e-02 2.0620e-03 1.61 + GE4 -3.49345596e+03 -1.73558556e-03 6.5602e-04 1.62 + GE5 -3.49345600e+03 -3.92977281e-05 1.9201e-04 1.62 + GE6 -3.49345600e+03 -1.49762719e-06 3.9273e-05 1.61 + GE7 -3.49345600e+03 -2.07557399e-07 2.3821e-05 1.61 + GE8 -3.49345600e+03 -1.46181594e-07 2.8017e-06 1.61 + GE9 -3.49345600e+03 -3.62721969e-10 2.5532e-07 1.62 + GE10 -3.49345600e+03 -6.18715512e-12 2.8842e-08 1.62 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 40.4808595719 0.0000000000 -0.0000000000 + 0.0000000000 40.4808595719 0.0000000000 + 0.0000000000 -0.0000000000 21.4195770160 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 34.127099 kbar + ETOT DIFF (eV) : -0.197606 + LARGEST GRAD (eV/Angstrom) : 0.440818 + DONE(75.287084 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 4 (CELL_CHANGE# 4 IONS_CHANGE# 1) + ================================================================ + DONE(75.332651 SEC) : LOCAL POTENTIAL + DONE(75.379944 SEC) : SYMMETRY + DONE(75.380387 SEC) : INIT K-POINTS + DONE(75.651137 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.49348135e+03 0.00000000e+00 1.4521e-03 1.65 + GE2 -3.49348195e+03 -6.05622274e-04 8.3289e-04 1.54 + GE3 -3.49348217e+03 -2.16529184e-04 2.1976e-04 1.54 + GE4 -3.49348218e+03 -7.19139923e-06 1.3661e-04 1.54 + GE5 -3.49348218e+03 -2.07952449e-06 5.8090e-05 1.54 + GE6 -3.49348218e+03 -6.99146209e-07 2.0054e-05 1.54 + GE7 -3.49348218e+03 -2.70711238e-08 2.2335e-06 1.55 + GE8 -3.49348218e+03 -2.35885289e-10 4.3636e-07 1.55 + GE9 -3.49348218e+03 -4.64036634e-12 3.8286e-08 1.55 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 6.8484310769 0.0000000000 -0.0000000000 + 0.0000000000 6.8484310769 0.0000000000 + 0.0000000000 -0.0000000000 -11.6199621107 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.692300 kbar + ETOT DIFF (eV) : -0.026176 + LARGEST GRAD (eV/Angstrom) : 0.365764 + DONE(91.784653 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 5 (CELL_CHANGE# 5 IONS_CHANGE# 1) + ================================================================ + DONE(91.830512 SEC) : LOCAL POTENTIAL + DONE(91.877919 SEC) : SYMMETRY + DONE(91.878369 SEC) : INIT K-POINTS + DONE(92.144372 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.49341573e+03 0.00000000e+00 1.4808e-03 1.49 + GE2 -3.49341641e+03 -6.88520158e-04 1.2308e-03 1.40 + GE3 -3.49341672e+03 -3.01523008e-04 2.8357e-04 1.40 + GE4 -3.49341672e+03 -1.10083875e-06 9.8470e-05 1.40 + GE5 -3.49341672e+03 -1.19546355e-06 4.4113e-05 1.41 + GE6 -3.49341672e+03 -7.79608614e-07 1.9120e-05 1.41 + GE7 -3.49341672e+03 -2.89187630e-08 2.0708e-06 1.41 + GE8 -3.49341672e+03 -1.80974287e-10 4.1888e-07 1.41 + GE9 -3.49341672e+03 -5.41376073e-12 3.7607e-08 1.41 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -49.1403633639 0.0000000000 -0.0000000000 + 0.0000000000 -49.1403633639 0.0000000000 + -0.0000000000 -0.0000000000 -66.3260985946 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -54.868942 kbar + ETOT DIFF (eV) : 0.065461 + LARGEST GRAD (eV/Angstrom) : 0.413742 + DONE(106.899826 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 6 (CELL_CHANGE# 6 IONS_CHANGE# 1) + ================================================================ + DONE(106.945322 SEC) : LOCAL POTENTIAL + DONE(106.992656 SEC) : SYMMETRY + DONE(106.993100 SEC) : INIT K-POINTS + DONE(107.260890 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.49347978e+03 0.00000000e+00 3.5589e-03 1.57 + GE2 -3.49348373e+03 -3.95693907e-03 3.0129e-03 1.48 + GE3 -3.49348550e+03 -1.77020097e-03 7.7607e-04 1.48 + GE4 -3.49348553e+03 -2.41233798e-05 2.4256e-04 1.48 + GE5 -3.49348553e+03 -6.57033724e-06 1.0301e-04 1.48 + GE6 -3.49348554e+03 -4.45326600e-06 4.4171e-05 1.48 + GE7 -3.49348554e+03 -1.66545842e-07 4.1514e-06 1.48 + GE8 -3.49348554e+03 -7.05335684e-10 7.5102e-07 1.48 + GE9 -3.49348554e+03 -2.32018317e-11 1.0261e-07 1.48 + GE10 -3.49348554e+03 7.73394390e-13 1.3445e-08 1.49 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -21.0614480419 0.0000000000 -0.0000000000 + 0.0000000000 -21.0614480419 -0.0000000000 + 0.0000000000 0.0000000000 -34.8001747984 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -25.641024 kbar + ETOT DIFF (eV) : -0.068819 + LARGEST GRAD (eV/Angstrom) : 0.282677 + DONE(124.230481 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 7 (CELL_CHANGE# 7 IONS_CHANGE# 1) + ================================================================ + DONE(124.275987 SEC) : LOCAL POTENTIAL + DONE(124.323305 SEC) : SYMMETRY + DONE(124.323739 SEC) : INIT K-POINTS + DONE(124.591979 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.49350614e+03 0.00000000e+00 2.7346e-04 1.63 + GE2 -3.49350616e+03 -1.28211590e-05 2.5330e-04 1.54 + GE3 -3.49350617e+03 -1.30827411e-05 4.0732e-05 1.54 + GE4 -3.49350617e+03 -1.01931060e-07 3.9625e-06 1.53 + GE5 -3.49350617e+03 -5.29775157e-10 2.0797e-06 1.56 + GE6 -3.49350617e+03 -6.05567808e-10 7.5073e-07 1.54 + GE7 -3.49350617e+03 -2.09589880e-10 1.8904e-07 1.54 + GE8 -3.49350617e+03 -8.50733829e-12 3.0512e-08 1.55 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 6.1020524272 0.0000000000 -0.0000000000 + 0.0000000000 6.1020524272 0.0000000000 + -0.0000000000 0.0000000000 -2.9405082509 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 3.087866 kbar + ETOT DIFF (eV) : -0.020631 + LARGEST GRAD (eV/Angstrom) : 0.315869 + DONE(139.175338 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 8 (CELL_CHANGE# 8 IONS_CHANGE# 1) + ================================================================ + DONE(139.220779 SEC) : LOCAL POTENTIAL + DONE(139.268175 SEC) : SYMMETRY + DONE(139.268611 SEC) : INIT K-POINTS + DONE(139.537572 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.49351144e+03 0.00000000e+00 1.2402e-03 1.63 + GE2 -3.49351193e+03 -4.83374820e-04 9.1963e-04 1.54 + GE3 -3.49351209e+03 -1.65883657e-04 2.5863e-04 1.55 + GE4 -3.49351209e+03 -3.56054536e-07 8.5997e-05 1.54 + GE5 -3.49351209e+03 -6.84576232e-07 3.3215e-05 1.54 + GE6 -3.49351209e+03 -4.64219929e-07 1.8831e-05 1.55 + GE7 -3.49351209e+03 -3.64833336e-08 1.6817e-06 1.54 + GE8 -3.49351209e+03 -2.15003641e-10 3.5049e-07 1.55 + GE9 -3.49351209e+03 -3.09357756e-12 3.9289e-08 1.55 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 4.7535317753 0.0000000000 0.0000000000 + 0.0000000000 4.7535317753 0.0000000000 + 0.0000000000 -0.0000000000 -1.7527555888 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 2.584769 kbar + ETOT DIFF (eV) : -0.005925 + LARGEST GRAD (eV/Angstrom) : 0.267088 + DONE(155.652542 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 9 (CELL_CHANGE# 9 IONS_CHANGE# 1) + ================================================================ + DONE(155.698023 SEC) : LOCAL POTENTIAL + DONE(155.745351 SEC) : SYMMETRY + DONE(155.745796 SEC) : INIT K-POINTS + DONE(156.015007 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.49352179e+03 0.00000000e+00 2.1330e-03 1.62 + GE2 -3.49352301e+03 -1.21676026e-03 8.6078e-04 1.53 + GE3 -3.49352316e+03 -1.54059665e-04 3.6810e-04 1.53 + GE4 -3.49352320e+03 -4.15120839e-05 1.1841e-04 1.53 + GE5 -3.49352321e+03 -3.16134547e-06 2.9017e-05 1.54 + GE6 -3.49352321e+03 -2.49094865e-07 1.9795e-05 1.53 + GE7 -3.49352321e+03 -6.31306373e-08 3.0350e-06 1.53 + GE8 -3.49352321e+03 -6.61252204e-10 4.5350e-07 1.53 + GE9 -3.49352321e+03 -3.09357756e-12 3.2076e-08 1.54 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 0.9127155671 0.0000000000 -0.0000000000 + 0.0000000000 0.9127155671 0.0000000000 + 0.0000000000 0.0000000000 3.1626521710 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 1.662694 kbar + ETOT DIFF (eV) : -0.011113 + LARGEST GRAD (eV/Angstrom) : 0.116751 + DONE(172.033918 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 10 (CELL_CHANGE# 10 IONS_CHANGE# 1) + ================================================================ + DONE(172.079297 SEC) : LOCAL POTENTIAL + DONE(172.126608 SEC) : SYMMETRY + DONE(172.127066 SEC) : INIT K-POINTS + DONE(172.400951 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.49352123e+03 0.00000000e+00 2.9577e-03 1.63 + GE2 -3.49352340e+03 -2.17265096e-03 1.1926e-03 1.53 + GE3 -3.49352371e+03 -3.10243684e-04 5.2845e-04 1.53 + GE4 -3.49352380e+03 -8.16627075e-05 1.5799e-04 1.53 + GE5 -3.49352380e+03 -5.42635391e-06 3.7309e-05 1.53 + GE6 -3.49352380e+03 -3.43472956e-07 2.5194e-05 1.54 + GE7 -3.49352380e+03 -1.15765539e-07 3.8668e-06 1.54 + GE8 -3.49352380e+03 -1.13688975e-09 5.6264e-07 1.54 + GE9 -3.49352380e+03 -2.01082541e-11 4.5304e-08 1.54 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -0.0334245876 0.0000000000 -0.0000000000 + 0.0000000000 -0.0334245876 0.0000000000 + -0.0000000000 0.0000000000 -0.1120688169 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.059639 kbar + ETOT DIFF (eV) : -0.000596 + LARGEST GRAD (eV/Angstrom) : 0.096129 + DONE(188.438635 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 11 (CELL_CHANGE# 11 IONS_CHANGE# 1) + ================================================================ + DONE(188.484062 SEC) : LOCAL POTENTIAL + DONE(188.531730 SEC) : SYMMETRY + DONE(188.532189 SEC) : INIT K-POINTS + DONE(188.800881 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.49352415e+03 0.00000000e+00 1.9115e-04 1.61 + GE2 -3.49352416e+03 -9.56097446e-06 7.8644e-05 1.52 + GE3 -3.49352416e+03 -1.16113180e-06 3.7088e-05 1.52 + GE4 -3.49352416e+03 -3.66799304e-07 1.1934e-05 1.52 + GE5 -3.49352416e+03 -3.15637719e-08 4.4547e-06 1.52 + GE6 -3.49352416e+03 -3.02242528e-09 1.5929e-06 1.52 + GE7 -3.49352416e+03 -5.23588002e-10 4.2873e-07 1.52 + GE8 -3.49352416e+03 -1.62412822e-11 5.2811e-08 1.52 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -1.4869166206 0.0000000000 0.0000000000 + 0.0000000000 -1.4869166206 -0.0000000000 + -0.0000000000 0.0000000000 -5.0577419627 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -2.677192 kbar + ETOT DIFF (eV) : -0.000358 + LARGEST GRAD (eV/Angstrom) : 0.074335 + DONE(203.183900 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 12 (CELL_CHANGE# 12 IONS_CHANGE# 1) + ================================================================ + DONE(203.229321 SEC) : LOCAL POTENTIAL + DONE(203.276477 SEC) : SYMMETRY + DONE(203.276925 SEC) : INIT K-POINTS + DONE(203.545108 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.49352526e+03 0.00000000e+00 4.6305e-04 1.63 + GE2 -3.49352527e+03 -4.27177818e-06 1.2794e-04 1.54 + GE3 -3.49352527e+03 -1.63113517e-06 1.2772e-04 1.54 + GE4 -3.49352527e+03 -4.03242267e-06 1.6851e-05 1.53 + GE5 -3.49352527e+03 -3.77950105e-08 6.5839e-06 1.54 + GE6 -3.49352527e+03 -9.11522628e-09 3.0356e-06 1.53 + GE7 -3.49352527e+03 -2.62799414e-09 5.5805e-07 1.54 + GE8 -3.49352527e+03 -1.00541271e-11 7.9350e-08 1.55 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 1.1066430257 0.0000000000 0.0000000000 + 0.0000000000 1.1066430257 -0.0000000000 + 0.0000000000 0.0000000000 -0.6031132635 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.536724 kbar + ETOT DIFF (eV) : -0.001113 + LARGEST GRAD (eV/Angstrom) : 0.045035 + DONE(218.067813 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 13 (CELL_CHANGE# 13 IONS_CHANGE# 1) + ================================================================ + DONE(218.113251 SEC) : LOCAL POTENTIAL + DONE(218.160551 SEC) : SYMMETRY + DONE(218.161030 SEC) : INIT K-POINTS + DONE(218.429991 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.49352543e+03 0.00000000e+00 3.1433e-04 1.62 + GE2 -3.49352545e+03 -2.06739759e-05 9.1980e-05 1.54 + GE3 -3.49352545e+03 -1.24400720e-06 4.8297e-05 1.53 + GE4 -3.49352545e+03 -7.50668970e-07 2.0489e-05 1.54 + GE5 -3.49352545e+03 -1.02459289e-07 2.2467e-06 1.53 + GE6 -3.49352545e+03 -5.80819187e-10 4.3033e-07 1.54 + GE7 -3.49352545e+03 -7.73394390e-13 2.1190e-07 1.54 + GE8 -3.49352545e+03 -1.31477046e-11 3.3350e-08 1.54 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 2.6046731997 0.0000000000 -0.0000000000 + 0.0000000000 2.6046731997 0.0000000000 + -0.0000000000 0.0000000000 2.0355843098 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 2.414977 kbar + ETOT DIFF (eV) : -0.000178 + LARGEST GRAD (eV/Angstrom) : 0.033492 + DONE(232.943805 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 14 (CELL_CHANGE# 14 IONS_CHANGE# 1) + ================================================================ + DONE(232.989461 SEC) : LOCAL POTENTIAL + DONE(233.037352 SEC) : SYMMETRY + DONE(233.037796 SEC) : INIT K-POINTS + DONE(233.306022 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.49352571e+03 0.00000000e+00 2.3643e-04 1.62 + GE2 -3.49352573e+03 -1.83137139e-05 1.5099e-04 1.52 + GE3 -3.49352573e+03 -4.54515608e-06 4.3895e-05 1.52 + GE4 -3.49352573e+03 2.33178409e-09 1.6200e-05 1.52 + GE5 -3.49352574e+03 -2.67524854e-08 5.5526e-06 1.52 + GE6 -3.49352574e+03 -1.08986737e-08 3.8741e-06 1.52 + GE7 -3.49352574e+03 -1.71848234e-09 3.7894e-07 1.53 + GE8 -3.49352574e+03 -1.54678878e-11 7.8206e-08 1.54 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -0.1457261873 0.0000000000 0.0000000000 + 0.0000000000 -0.1457261873 0.0000000000 + 0.0000000000 0.0000000000 0.1540702038 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.045794 kbar + ETOT DIFF (eV) : -0.000284 + LARGEST GRAD (eV/Angstrom) : 0.006450 + + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Geometry relaxation thresholds are reached within 13 steps. + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + TIME STATISTICS +----------------------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +----------------------------------------------------------------- + total 247.74 145 1.71 100.00 + Driver atomic_world 247.74 1 247.74 100.00 + Relax_Driver relax_driver 246.67 1 246.67 99.57 + ESolver_KS runner 216.87 14 15.49 87.54 + ESolver_KS_LCAO before_scf 4.98 14 0.36 2.01 + Potential cal_veff 3.28 141 0.02 1.33 + PotXC cal_veff 2.93 141 0.02 1.18 + XC_Functional v_xc 3.46 169 0.02 1.40 + HSolverLCAO solve 205.30 127 1.62 82.87 + HamiltLCAO updateHk 103.01 1778 0.06 41.58 + OperatorLCAO init 103.01 8890 0.01 41.58 + Veff contributeHR 101.34 127 0.80 40.91 + Gint cal_gint_vl 101.34 127 0.80 40.91 + Gint hr_gint_to_hR 3.38 127 0.03 1.36 + HSolverLCAO hamiltSolvePsiK 17.49 1778 0.01 7.06 + DiagoElpa elpa_solve 14.35 1778 0.01 5.79 + LCAO_domain dm2rho 83.40 127 0.66 33.67 + Gint cal_gint_rho 83.14 127 0.65 33.56 + ESolver_KS_LCAO cal_force 29.76 14 2.13 12.01 + Force_Stress_LCAO getForceStress 29.76 14 2.13 12.01 + Stress stress_loc 2.64 14 0.19 1.07 + Stress stress_cc 3.66 14 0.26 1.48 + Gint cal_gint_fvl 19.12 14 1.37 7.72 +----------------------------------------------------------------- + + + START Time : Fri Jun 26 13:05:02 2026 + FINISH Time : Fri Jun 26 13:09:10 2026 + TOTAL Time : 248 + SEE INFORMATION IN : OUT.CaOMgO/ diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/8/str.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/8/str.out new file mode 100644 index 00000000000..92978786dd7 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/8/str.out @@ -0,0 +1,12 @@ +4.194000 0.000000 0.000000 +0.000000 4.194000 0.000000 +0.000000 0.000000 4.194000 +-0.000000 -0.500000 -1.500000 +0.000000 0.500000 -1.500000 +0.500000 -0.000000 1.500000 +0.500000 0.000000 -0.500000 Mg +0.500000 0.000000 -1.000000 O +0.500000 0.000000 -1.500000 Ca +0.500000 -0.000000 1.000000 O +0.500000 -0.000000 0.500000 Ca +0.500000 0.000000 0.000000 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/8/str_relax.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/8/str_relax.out new file mode 100644 index 00000000000..057dfd11241 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/8/str_relax.out @@ -0,0 +1,12 @@ +0 -2.3515095 -6.95231189 +-0 2.3515095 -6.95231189 +2.3515095 -0 6.95231189 +1 0 0 +0 1 0 +0 0 1 +0.0043205017 0.0043205017 0 Ca +0.3290128313 0.3290128313 0 Ca +0.666666667 0.666666667 0 Mg +0.8244764336 0.8244764336 0 O +0.166666667 0.166666667 0 O +0.5088568994 0.5088568994 0 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/9/INPUT b/interfaces/ATAT_interface/examples/CaO-MgO_maps/9/INPUT new file mode 100644 index 00000000000..b2e869024c5 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/9/INPUT @@ -0,0 +1,9 @@ +INPUT_PARAMETERS +suffix CaOMgO +calculation cell-relax +ecutwfc 100 +basis_type lcao +kspacing 0.5 +scf_nmax 100 +pseudo_dir /home/chenshengjun/ABACUS-pot/apns-pseudopotentials-v1 +orbital_dir /home/chenshengjun/ABACUS-pot/apns-orbitals-efficiency-v1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/9/KPT b/interfaces/ATAT_interface/examples/CaO-MgO_maps/9/KPT new file mode 100644 index 00000000000..8719a39c88d --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/9/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +3 3 4 0 0 0 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/9/STRU b/interfaces/ATAT_interface/examples/CaO-MgO_maps/9/STRU new file mode 100644 index 00000000000..c9cad509f0b --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/9/STRU @@ -0,0 +1,38 @@ +ATOMIC_SPECIES +Ca 40.078 Ca.upf +Mg 24.305 Mg.PD04.PBE.UPF +O 15.999 O.upf + +NUMERICAL_ORBITAL +Ca_gga_10au_100Ry_4s2p1d.orb +Mg_gga_9au_100Ry_2s1p.orb +O_gga_6au_100Ry_2s2p1d.orb + +LATTICE_CONSTANT +1.889726 + +LATTICE_VECTORS +0.000000000 -2.097000000 -6.291000000 +0.000000000 2.097000000 -6.291000000 +2.097000000 0.000000000 6.291000000 + +ATOMIC_POSITIONS +Direct + +Ca +0.0 +1 +0.333333333 0.333333333 1.000000000 1 1 1 + +Mg +0.0 +2 +0.666666667 0.666666667 1.000000000 1 1 1 +1.000000000 1.000000000 1.000000000 1 1 1 + +O +0.0 +3 +0.833333333 0.833333333 1.000000000 1 1 1 +0.166666667 0.166666667 1.000000000 1 1 1 +0.500000000 0.500000000 1.000000000 1 1 1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/9/energy b/interfaces/ATAT_interface/examples/CaO-MgO_maps/9/energy new file mode 100644 index 00000000000..f3372937c86 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/9/energy @@ -0,0 +1 @@ +-2466.6561866422580351 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/9/log.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/9/log.out new file mode 100644 index 00000000000..0cceedfa9a4 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/9/log.out @@ -0,0 +1,373 @@ + + ABACUS v3.11.0-beta.4 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: unknown + + Fri Jun 26 13:01:35 2026 + MAKE THE DIR : OUT.CaOMgO/ + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz (x2) + WARNING: some of potential function is set to zero cause of less than 1e-30. + WARNING: some of potential function is set to zero cause of less than 1e-30. + WARNING: some of potential function is set to zero cause of less than 1e-30. + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + Warning: the number of valence electrons in pseudopotential > 2 for Ca: [Ar] 4s2 + Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. + If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + UNIFORM GRID DIM : 80 * 80 * 80 + UNIFORM GRID DIM(BIG): 20 * 20 * 20 + DONE(0.212481 SEC) : SYMMETRY + DONE(0.212521 SEC) : SETUP UNITCELL + DONE(0.356556 SEC) : INIT K-POINTS + ---------------------------------------------------------------- + Cell relaxation calculations + ---------------------------------------------------------------- + SPIN KPOINTS PROCESSES THREADS/PROC THREADS/TOTAL + 1 14 24 1 24 + ---------------------------------------------------------------- + Use Systematically Improvable Atomic bases + ---------------------------------------------------------------- + TOTAL NBASE 64 + ELEMENT ORBITALS NBASE NATOM + Ca 4s2p1d-10au 15 1 + Mg 2s1p-9au 5 2 + O 2s2p1d-6au 13 3 + ---------------------------------------------------------------- + Initial plane wave basis and FFT box + ---------------------------------------------------------------- + DONE(0.375187 SEC) : INIT PLANEWAVE + START CHARGE : ATOMIC + DONE(1.01371 SEC) : CHARGE + DONE(1.04001 SEC) : POTENTIALS + + ================================================================ + RELAX STEP: 1 (CELL_CHANGE# 1 IONS_CHANGE# 1) + ================================================================ + DONE(1.30945 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -2.45796507e+03 0.00000000e+00 1.7332e-01 1.98 + GE2 -2.46207112e+03 -4.10605650e+00 1.4343e-01 1.91 + GE3 -2.46498007e+03 -2.90894817e+00 2.2906e-02 1.87 + GE4 -2.46497817e+03 1.90161730e-03 1.2675e-02 1.86 + GE5 -2.46500247e+03 -2.43018960e-02 3.7008e-03 1.87 + GE6 -2.46500427e+03 -1.79617469e-03 4.6597e-04 1.86 + GE7 -2.46500429e+03 -2.58667423e-05 1.2975e-04 1.86 + GE8 -2.46500430e+03 -3.00783519e-07 3.1356e-05 1.86 + GE9 -2.46500430e+03 -1.56927136e-07 1.7606e-06 1.86 + GE10 -2.46500430e+03 -3.31012799e-10 2.5854e-07 1.86 + GE11 -2.46500430e+03 -6.57385232e-12 2.1441e-08 1.86 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 442.9894411705 0.0000000000 0.0000000000 + -0.0000000000 442.9894411705 -0.0000000000 + 0.0000000000 -0.0000000000 425.9771039282 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 437.318662 kbar + ETOT DIFF (eV) : 0.000000 + LARGEST GRAD (eV/Angstrom) : 2.245268 + DONE(24.103338 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 2 (CELL_CHANGE# 2 IONS_CHANGE# 1) + ================================================================ + DONE(24.148732 SEC) : LOCAL POTENTIAL + DONE(24.196222 SEC) : SYMMETRY + DONE(24.196616 SEC) : INIT K-POINTS + DONE(24.459628 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -2.46590104e+03 0.00000000e+00 2.6551e-02 1.13 + GE2 -2.46601198e+03 -1.10938208e-01 2.0149e-02 1.04 + GE3 -2.46606849e+03 -5.65104428e-02 3.7023e-03 1.04 + GE4 -2.46607064e+03 -2.14704484e-03 2.5006e-03 1.04 + GE5 -2.46607106e+03 -4.24776225e-04 1.3546e-03 1.04 + GE6 -2.46607119e+03 -1.20306515e-04 4.7405e-04 1.05 + GE7 -2.46607120e+03 -1.12301599e-05 3.5182e-05 1.04 + GE8 -2.46607120e+03 -8.12996050e-08 2.3640e-06 1.04 + GE9 -2.46607120e+03 -1.03634848e-10 4.2665e-07 1.05 + GE10 -2.46607120e+03 -5.02706354e-12 6.0794e-08 1.07 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -133.1317683244 0.0000000000 -0.0000000000 + -0.0000000000 -133.1317683244 0.0000000000 + -0.0000000000 0.0000000000 -159.4722739890 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -141.911937 kbar + ETOT DIFF (eV) : -1.066901 + LARGEST GRAD (eV/Angstrom) : 0.820506 + DONE(36.656903 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 3 (CELL_CHANGE# 3 IONS_CHANGE# 1) + ================================================================ + DONE(36.701929 SEC) : LOCAL POTENTIAL + DONE(36.749248 SEC) : SYMMETRY + DONE(36.749656 SEC) : INIT K-POINTS + DONE(37.032816 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -2.46615268e+03 0.00000000e+00 3.8969e-02 1.38 + GE2 -2.46651053e+03 -3.57841835e-01 2.6694e-02 1.32 + GE3 -2.46661715e+03 -1.06628922e-01 4.3048e-03 1.33 + GE4 -2.46661768e+03 -5.28019735e-04 2.3963e-03 1.32 + GE5 -2.46661840e+03 -7.17317794e-04 1.1650e-03 1.32 + GE6 -2.46661861e+03 -2.10424312e-04 2.7765e-04 1.32 + GE7 -2.46661861e+03 -3.14435013e-06 3.5238e-05 1.34 + GE8 -2.46661861e+03 -3.27211566e-08 3.4882e-06 1.33 + GE9 -2.46661861e+03 -2.58313726e-10 4.4888e-07 1.32 + GE10 -2.46661861e+03 -1.46944934e-11 1.1127e-07 1.33 + GE11 -2.46661861e+03 -8.50733829e-12 3.3719e-09 1.33 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 5.8587109227 0.0000000000 -0.0000000000 + 0.0000000000 5.8587109227 0.0000000000 + 0.0000000000 0.0000000000 -26.0509530562 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -4.777844 kbar + ETOT DIFF (eV) : -0.547417 + LARGEST GRAD (eV/Angstrom) : 0.598142 + DONE(53.582642 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 4 (CELL_CHANGE# 4 IONS_CHANGE# 1) + ================================================================ + DONE(53.627982 SEC) : LOCAL POTENTIAL + DONE(53.675313 SEC) : SYMMETRY + DONE(53.675726 SEC) : INIT K-POINTS + DONE(53.958651 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -2.46659153e+03 0.00000000e+00 1.0980e-02 1.39 + GE2 -2.46661165e+03 -2.01117921e-02 6.4790e-03 1.33 + GE3 -2.46661845e+03 -6.80130557e-03 1.3187e-03 1.33 + GE4 -2.46661857e+03 -1.25782955e-04 6.9367e-04 1.33 + GE5 -2.46661860e+03 -2.25794461e-05 2.9227e-04 1.34 + GE6 -2.46661861e+03 -1.66547593e-05 1.2234e-04 1.33 + GE7 -2.46661861e+03 -8.31953880e-07 8.5677e-06 1.33 + GE8 -2.46661861e+03 -3.20262617e-09 7.5708e-07 1.33 + GE9 -2.46661861e+03 -1.77880710e-11 1.0341e-07 1.33 + GE10 -2.46661861e+03 -2.32018317e-12 6.4411e-09 1.34 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 5.8587221292 0.0000000000 0.0000000000 + 0.0000000000 5.8587221292 0.0000000000 + -0.0000000000 -0.0000000000 -26.0509411857 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -4.777832 kbar + ETOT DIFF (eV) : -0.000000 + LARGEST GRAD (eV/Angstrom) : 0.598142 + DONE(69.255585 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 5 (CELL_CHANGE# 5 IONS_CHANGE# 1) + ================================================================ + DONE(69.301191 SEC) : LOCAL POTENTIAL + DONE(69.348845 SEC) : SYMMETRY + DONE(69.349249 SEC) : INIT K-POINTS + DONE(69.631775 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -2.46664945e+03 0.00000000e+00 2.1443e-03 1.40 + GE2 -2.46664945e+03 7.74118868e-06 6.6170e-04 1.34 + GE3 -2.46664950e+03 -5.36457722e-05 5.4404e-04 1.33 + GE4 -2.46664953e+03 -3.27255235e-05 6.3383e-05 1.33 + GE5 -2.46664953e+03 -2.43532226e-07 4.4869e-05 1.33 + GE6 -2.46664953e+03 -3.44280767e-07 8.2739e-06 1.34 + GE7 -2.46664953e+03 -6.34299409e-09 1.1660e-06 1.35 + GE8 -2.46664953e+03 -3.55761420e-11 5.7253e-08 1.35 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 0.7457446124 0.0000000000 0.0000000000 + 0.0000000000 0.7457446124 0.0000000000 + -0.0000000000 0.0000000000 -7.9716573935 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -2.160056 kbar + ETOT DIFF (eV) : -0.030920 + LARGEST GRAD (eV/Angstrom) : 0.233010 + DONE(82.292381 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 6 (CELL_CHANGE# 6 IONS_CHANGE# 1) + ================================================================ + DONE(82.337910 SEC) : LOCAL POTENTIAL + DONE(82.385246 SEC) : SYMMETRY + DONE(82.385644 SEC) : INIT K-POINTS + DONE(82.668510 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -2.46665448e+03 0.00000000e+00 8.6793e-04 1.39 + GE2 -2.46665448e+03 -1.37217102e-06 2.6158e-04 1.33 + GE3 -2.46665449e+03 -2.37986099e-06 1.5915e-04 1.33 + GE4 -2.46665449e+03 -3.39609426e-06 2.6252e-05 1.33 + GE5 -2.46665449e+03 -4.62261694e-08 6.2854e-06 1.33 + GE6 -2.46665449e+03 -1.58700529e-09 2.1482e-06 1.34 + GE7 -2.46665449e+03 -1.35692046e-09 4.7084e-07 1.33 + GE8 -2.46665449e+03 -3.48027476e-12 2.1043e-08 1.34 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -1.8931918410 0.0000000000 0.0000000000 + 0.0000000000 -1.8931918410 -0.0000000000 + -0.0000000000 0.0000000000 5.0112833444 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.408300 kbar + ETOT DIFF (eV) : -0.004957 + LARGEST GRAD (eV/Angstrom) : 0.156040 + DONE(95.281187 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 7 (CELL_CHANGE# 7 IONS_CHANGE# 1) + ================================================================ + DONE(95.326572 SEC) : LOCAL POTENTIAL + DONE(95.373855 SEC) : SYMMETRY + DONE(95.374256 SEC) : INIT K-POINTS + DONE(95.655000 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -2.46665580e+03 0.00000000e+00 1.5735e-03 1.39 + GE2 -2.46665605e+03 -2.50457712e-04 4.2667e-04 1.33 + GE3 -2.46665606e+03 -5.43166984e-06 2.1066e-04 1.33 + GE4 -2.46665606e+03 -8.42403212e-07 7.4409e-05 1.33 + GE5 -2.46665606e+03 -1.40137130e-06 4.3460e-05 1.34 + GE6 -2.46665606e+03 -1.16636768e-07 1.2704e-05 1.34 + GE7 -2.46665606e+03 -2.79164439e-08 1.3764e-06 1.33 + GE8 -2.46665606e+03 -6.03247624e-11 1.3228e-07 1.33 + GE9 -2.46665606e+03 2.70688037e-12 1.1097e-08 1.34 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -1.2050526366 0.0000000000 -0.0000000000 + 0.0000000000 -1.2050526366 0.0000000000 + 0.0000000000 0.0000000000 2.8907573070 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.160217 kbar + ETOT DIFF (eV) : -0.001572 + LARGEST GRAD (eV/Angstrom) : 0.007101 + DONE(109.615863 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 8 (CELL_CHANGE# 8 IONS_CHANGE# 1) + ================================================================ + DONE(109.661264 SEC) : LOCAL POTENTIAL + DONE(109.708519 SEC) : SYMMETRY + DONE(109.708944 SEC) : INIT K-POINTS + DONE(109.991633 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -2.46665580e+03 0.00000000e+00 1.1083e-03 1.39 + GE2 -2.46665604e+03 -2.39927318e-04 3.3451e-04 1.33 + GE3 -2.46665606e+03 -1.74397543e-05 1.8026e-04 1.33 + GE4 -2.46665607e+03 -9.07114783e-06 6.0439e-05 1.33 + GE5 -2.46665607e+03 -2.42679172e-07 1.3083e-05 1.33 + GE6 -2.46665607e+03 -4.62230758e-08 1.1034e-05 1.34 + GE7 -2.46665607e+03 -1.08333219e-08 9.3271e-07 1.33 + GE8 -2.46665607e+03 -3.94431139e-11 5.9472e-08 1.36 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -1.1529643885 0.0000000000 0.0000000000 + 0.0000000000 -1.1529643885 0.0000000000 + 0.0000000000 0.0000000000 2.7526558187 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.148909 kbar + ETOT DIFF (eV) : -0.000007 + LARGEST GRAD (eV/Angstrom) : 0.008090 + DONE(122.615429 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 9 (CELL_CHANGE# 9 IONS_CHANGE# 1) + ================================================================ + DONE(122.660735 SEC) : LOCAL POTENTIAL + DONE(122.708084 SEC) : SYMMETRY + DONE(122.708482 SEC) : INIT K-POINTS + DONE(122.991003 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -2.46665617e+03 0.00000000e+00 2.0048e-04 1.39 + GE2 -2.46665618e+03 -2.28162830e-06 9.7686e-05 1.33 + GE3 -2.46665618e+03 -2.04572058e-06 4.9687e-05 1.32 + GE4 -2.46665618e+03 -4.38346406e-07 9.4783e-06 1.33 + GE5 -2.46665618e+03 -2.07184623e-08 5.3657e-06 1.33 + GE6 -2.46665618e+03 -4.66163469e-09 1.1155e-06 1.33 + GE7 -2.46665618e+03 -4.79504522e-11 5.2306e-08 1.33 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -0.6117997337 0.0000000000 -0.0000000000 + 0.0000000000 -0.6117997337 0.0000000000 + -0.0000000000 0.0000000000 0.5508495059 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.224250 kbar + ETOT DIFF (eV) : -0.000109 + LARGEST GRAD (eV/Angstrom) : 0.005205 + DONE(134.274089 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 10 (CELL_CHANGE# 10 IONS_CHANGE# 1) + ================================================================ + DONE(134.319412 SEC) : LOCAL POTENTIAL + DONE(134.366679 SEC) : SYMMETRY + DONE(134.367100 SEC) : INIT K-POINTS + DONE(134.652507 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -2.46665619e+03 0.00000000e+00 1.1428e-04 1.39 + GE2 -2.46665619e+03 9.16696637e-08 5.2488e-05 1.32 + GE3 -2.46665619e+03 -6.26539170e-07 3.2919e-05 1.33 + GE4 -2.46665619e+03 -1.59346313e-07 5.1513e-06 1.33 + GE5 -2.46665619e+03 -4.34454299e-09 2.6838e-06 1.33 + GE6 -2.46665619e+03 -7.98529708e-10 1.8442e-07 1.34 + GE7 -2.46665619e+03 5.02706354e-12 2.4151e-08 1.35 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -0.4190930528 0.0000000000 -0.0000000000 + 0.0000000000 -0.4190930528 -0.0000000000 + 0.0000000000 0.0000000000 -0.2185014891 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.352229 kbar + ETOT DIFF (eV) : -0.000008 + LARGEST GRAD (eV/Angstrom) : 0.009524 + + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Geometry relaxation thresholds are reached within 9 steps. + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + TIME STATISTICS +----------------------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +----------------------------------------------------------------- + total 145.96 105 1.39 100.00 + Driver atomic_world 145.96 1 145.96 100.00 + Relax_Driver relax_driver 144.91 1 144.91 99.29 + ESolver_KS runner 126.52 10 12.65 86.68 + ESolver_KS_LCAO before_scf 3.62 10 0.36 2.48 + Potential cal_veff 2.34 99 0.02 1.60 + PotXC cal_veff 2.08 99 0.02 1.43 + XC_Functional v_xc 2.46 119 0.02 1.69 + HSolverLCAO solve 118.26 89 1.33 81.02 + HamiltLCAO updateHk 58.89 1246 0.05 40.35 + OperatorLCAO init 58.89 6230 0.01 40.35 + Veff contributeHR 57.97 89 0.65 39.72 + Gint cal_gint_vl 57.97 89 0.65 39.71 + Gint hr_gint_to_hR 2.55 89 0.03 1.75 + HSolverLCAO hamiltSolvePsiK 10.19 1246 0.01 6.98 + DiagoElpa elpa_solve 8.22 1246 0.01 5.63 + LCAO_domain dm2rho 48.41 89 0.54 33.17 + Gint cal_gint_rho 47.88 89 0.54 32.81 + ESolver_KS_LCAO cal_force 18.37 10 1.84 12.58 + Force_Stress_LCAO getForceStress 18.37 10 1.84 12.58 + Stress stress_loc 1.87 10 0.19 1.28 + Stress stress_cc 2.58 10 0.26 1.77 + Gint cal_gint_fvl 11.32 10 1.13 7.76 +----------------------------------------------------------------- + + + START Time : Fri Jun 26 13:01:35 2026 + FINISH Time : Fri Jun 26 13:04:01 2026 + TOTAL Time : 146 + SEE INFORMATION IN : OUT.CaOMgO/ diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/9/str.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/9/str.out new file mode 100644 index 00000000000..1dcd3669ff2 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/9/str.out @@ -0,0 +1,12 @@ +4.194000 0.000000 0.000000 +0.000000 4.194000 0.000000 +0.000000 0.000000 4.194000 +-0.000000 -0.500000 -1.500000 +0.000000 0.500000 -1.500000 +0.500000 -0.000000 1.500000 +0.500000 0.000000 -0.500000 Mg +0.500000 0.000000 -1.000000 O +0.500000 0.000000 -1.500000 Mg +0.500000 -0.000000 1.000000 O +0.500000 -0.000000 0.500000 Ca +0.500000 0.000000 0.000000 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/9/str_relax.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/9/str_relax.out new file mode 100644 index 00000000000..dad7f16e707 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/9/str_relax.out @@ -0,0 +1,12 @@ +0 -2.26251735 -6.68180991 +-0 2.26251735 -6.68180991 +2.26251735 -0 6.68180991 +1 0 0 +0 1 0 +0 0 1 +0.333333333 0.333333333 0 Ca +0.6621851043 0.6621851043 0 Mg +0.0044815627 0.0044815627 0 Mg +0.833333333 0.833333333 0 O +0.159716382 0.159716382 0 O +0.5069502849999999 0.5069502849999999 0 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/abacus.wrap b/interfaces/ATAT_interface/examples/CaO-MgO_maps/abacus.wrap new file mode 100644 index 00000000000..22e4e5bce22 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/abacus.wrap @@ -0,0 +1,11 @@ +# ========== ABACUS INPUT 参数 ========== +INPUT_PARAMETERS +suffix CaOMgO +calculation cell-relax +ecutwfc 100 +basis_type lcao +kspacing 0.5 +scf_nmax 100 +# ... 其他参数 ... +pseudo_dir /home/chenshengjun/ABACUS-pot/apns-pseudopotentials-v1 +orbital_dir /home/chenshengjun/ABACUS-pot/apns-orbitals-efficiency-v1 \ No newline at end of file diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/clusinfo.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/clusinfo.out new file mode 100644 index 00000000000..4139b6657f7 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/clusinfo.out @@ -0,0 +1,7 @@ +2 2.965606 6 -0.005151 +2 4.194000 3 0.012815 +2 5.136580 12 -0.005264 +2 5.931212 6 0.003585 +2 6.631296 12 -0.002722 +2 7.264221 4 -0.000187 +2 7.846256 24 -0.002041 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/clusters.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/clusters.out new file mode 100644 index 00000000000..d722b040d0e --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/clusters.out @@ -0,0 +1,51 @@ +1 +0.000000 +0 + +1 +0.000000 +1 +1.000000 1.000000 1.000000 + +6 +2.965606 +2 +1.000000 1.000000 1.000000 +0.500000 1.000000 1.500000 + +3 +4.194000 +2 +1.000000 1.000000 1.000000 +0.000000 1.000000 1.000000 + +12 +5.136580 +2 +1.000000 1.000000 1.000000 +0.500000 2.000000 0.500000 + +6 +5.931212 +2 +1.000000 1.000000 1.000000 +0.000000 -0.000000 1.000000 + +12 +6.631296 +2 +1.000000 1.000000 1.000000 +2.500000 1.000000 0.500000 + +4 +7.264221 +2 +1.000000 1.000000 1.000000 +-0.000000 2.000000 -0.000000 + +24 +7.846256 +2 +1.000000 1.000000 1.000000 +2.500000 -0.000000 1.500000 + diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/eci.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/eci.out new file mode 100644 index 00000000000..c2e43ef3653 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/eci.out @@ -0,0 +1,9 @@ +0.114496 +0.006464 +-0.005151 +0.012815 +-0.005264 +0.003585 +-0.002722 +-0.000187 +-0.002041 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/error.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/error.out new file mode 100644 index 00000000000..e69de29bb2d diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/fit.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/fit.out new file mode 100644 index 00000000000..009b2a67e68 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/fit.out @@ -0,0 +1,15 @@ +0.000000 0.000000 -0.008480 0.008480 1.000000 0 +1.000000 -0.000000 0.004448 -0.004448 1.000000 1 +0.500000 0.097742 0.098310 -0.000567 1.000000 2 +0.500000 0.236588 0.232273 0.004316 1.000000 3 +0.333333 0.089340 0.090951 -0.001612 1.000000 4 +0.666667 0.099141 0.095260 0.003880 1.000000 5 +0.333333 0.100254 0.098167 0.002087 1.000000 6 +0.666667 0.100389 0.102476 -0.002087 1.000000 7 +0.333333 0.121083 0.130372 -0.009289 1.000000 8 +0.666667 0.142269 0.134681 0.007588 1.000000 9 +0.500000 0.113104 0.115373 -0.002269 1.000000 11 +0.250000 0.092037 0.106680 -0.014642 1.000000 18 +0.500000 0.112475 0.104694 0.007780 1.000000 19 +0.750000 0.112225 0.113143 -0.000918 1.000000 20 +0.500000 0.138788 0.137086 0.001702 1.000000 25 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/gs.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/gs.out new file mode 100644 index 00000000000..788908071de --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/gs.out @@ -0,0 +1,2 @@ +0.000000 0.000000 -0.008480 0 +1.000000 -0.000000 0.004448 1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/gs_str.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/gs_str.out new file mode 100644 index 00000000000..48d5f0ea430 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/gs_str.out @@ -0,0 +1,20 @@ +4.194000 0.000000 0.000000 +0.000000 4.194000 0.000000 +0.000000 0.000000 4.194000 +0.500000 -0.000000 0.500000 +0.500000 0.500000 0.000000 +0.000000 0.500000 0.500000 +1.000000 1.000000 1.000000 Ca +0.500000 0.500000 0.500000 O +end + +4.194000 0.000000 0.000000 +0.000000 4.194000 0.000000 +0.000000 0.000000 4.194000 +0.500000 -0.000000 0.500000 +0.500000 0.500000 0.000000 +0.000000 0.500000 0.500000 +1.000000 1.000000 1.000000 Mg +0.500000 0.500000 0.500000 O +end + diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/lat.in b/interfaces/ATAT_interface/examples/CaO-MgO_maps/lat.in new file mode 100644 index 00000000000..107cb49449c --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/lat.in @@ -0,0 +1,6 @@ +4.194 4.194 4.194 90.0000 90.0000 90.0000 +0.0 0.5 0.5 +0.5 0.0 0.5 +0.5 0.5 0.0 +0.00 0.00 0.00 Ca,Mg +0.50 0.50 0.50 O \ No newline at end of file diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/mapsrep.gnu b/interfaces/ATAT_interface/examples/CaO-MgO_maps/mapsrep.gnu new file mode 100644 index 00000000000..cb18ed9086e --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/mapsrep.gnu @@ -0,0 +1,42 @@ +set terminal pngcairo enhanced size 1200,900 font "Arial,12" +set output 'mapsrep.png' + +set xlabel "concentration" +set ylabel "energy" +set title "Fitted Energies" +plot [0:1] \ +'predstr.out' u 1:3 t "predicted" w p pt 2, \ +'fit.out' u 1:3 t "known str" w p pt 1, \ +'gs.out' u 1:3 t "known gs" w linesp lt 3 +pause -1 +set title "Calculated Energies" +plot [0:1] \ +'fit.out' u 1:2 t "known str" w p pt 5, \ +'gs.out' u 1:2 t "known gs" w linesp lt 6 +pause -1 +set title "Calculated and Fitted Energies" +plot [0:1] \ +'fit.out' u 1:2 t "calculated" w p pt 5, \ +'fit.out' u 1:3 t "fitted" w p pt 1 +pause -1 +set xlabel "diameter" +set ylabel "energy" +set title "ECI vs cluster diameter" +set nokey +set xzeroaxis +set xtics ("pair" 0,"5" 5,"10" 10,"15" 15, "trip" 20,"5" 25,"10" 30,"15" 35, "quad" 40,"5" 45,"10" 50,"15" 55) +plot [-5:60] 'clusinfo.out' u (($1-2)*20.+$2):($4) +pause -1 +set title "Residuals of the fit (same order as in fit.out)" +set xtics autofreq +set ylabel "energy" +set xlabel "line number in fit.out" +plot 'fit.out' u 4 +pause -1 +set title "Fitted vs Calculated Energies" +set ylabel "predicted energy" +set xlabel "actual energy" +set nokey +plot \ +'fit.out' u 2:3 w p pt 1,x +pause -1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/mapsrep.png b/interfaces/ATAT_interface/examples/CaO-MgO_maps/mapsrep.png new file mode 100644 index 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/home/chenshengjun/ABACUS-pot/apns-orbitals-efficiency-v1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/0/KPT b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/0/KPT new file mode 100644 index 00000000000..8f50366e679 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/0/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +3 3 3 0 0 0 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/0/STRU b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/0/STRU new file mode 100644 index 00000000000..1a5408d306c --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/0/STRU @@ -0,0 +1,28 @@ +ATOMIC_SPECIES +Ca 40.078 Ca.upf +O 15.999 O.upf + +NUMERICAL_ORBITAL +Ca_gga_10au_100Ry_4s2p1d.orb +O_gga_6au_100Ry_2s2p1d.orb + +LATTICE_CONSTANT +1.889726 + +LATTICE_VECTORS +2.097000000 0.000000000 2.097000000 +2.097000000 2.097000000 0.000000000 +0.000000000 2.097000000 2.097000000 + +ATOMIC_POSITIONS +Direct + +Ca +0.0 +1 +1.000000000 1.000000000 1.000000000 1 1 1 + +O +0.0 +1 +0.500000000 0.500000000 0.500000000 1 1 1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/0/energy b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/0/energy new file mode 100644 index 00000000000..e261665fd63 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/0/energy @@ -0,0 +1 @@ +-1506.8983242649715066 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/0/log.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/0/log.out new file mode 100644 index 00000000000..531ae859c96 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/0/log.out @@ -0,0 +1,243 @@ + + ABACUS v3.11.0-beta.4 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: unknown + + Fri Jun 26 14:18:33 2026 + MAKE THE DIR : OUT.CaOMgO/ + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz (x2) + WARNING: some of potential function is set to zero cause of less than 1e-30. + WARNING: some of potential function is set to zero cause of less than 1e-30. + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + Warning: the number of valence electrons in pseudopotential > 2 for Ca: [Ar] 4s2 + Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. + If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + UNIFORM GRID DIM : 36 * 36 * 36 + UNIFORM GRID DIM(BIG): 18 * 18 * 18 + DONE(0.19433 SEC) : SYMMETRY + DONE(0.194425 SEC) : SETUP UNITCELL + DONE(0.333867 SEC) : INIT K-POINTS + ---------------------------------------------------------------- + Cell relaxation calculations + ---------------------------------------------------------------- + SPIN KPOINTS PROCESSES THREADS/PROC THREADS/TOTAL + 1 4 24 1 24 + ---------------------------------------------------------------- + Use Systematically Improvable Atomic bases + ---------------------------------------------------------------- + TOTAL NBASE 28 + ELEMENT ORBITALS NBASE NATOM + Ca 4s2p1d-10au 15 1 + O 2s2p1d-6au 13 1 + ---------------------------------------------------------------- + Initial plane wave basis and FFT box + ---------------------------------------------------------------- + DONE(0.336657 SEC) : INIT PLANEWAVE + START CHARGE : ATOMIC + DONE(0.823481 SEC) : CHARGE + DONE(0.829435 SEC) : POTENTIALS + + ================================================================ + RELAX STEP: 1 (CELL_CHANGE# 1 IONS_CHANGE# 1) + ================================================================ + DONE(0.899773 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -1.50147648e+03 0.00000000e+00 1.2065e-01 1.32 + GE2 -1.50260935e+03 -1.13287459e+00 1.2471e-01 1.28 + GE3 -1.50450108e+03 -1.89172560e+00 1.4485e-02 1.28 + GE4 -1.50449773e+03 3.35417702e-03 7.7438e-03 1.27 + GE5 -1.50450291e+03 -5.18174947e-03 1.1076e-03 1.28 + GE6 -1.50450296e+03 -4.90215812e-05 2.0225e-04 1.26 + GE7 -1.50450296e+03 -3.21725686e-06 1.9605e-05 1.28 + GE8 -1.50450296e+03 -2.57519064e-08 4.0467e-07 1.27 + GE9 -1.50450296e+03 -5.41376073e-12 2.3065e-08 1.29 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 1159.2298415902 -0.0000000000 0.0000000000 + 0.0000000000 1159.2298415902 -0.0000000000 + 0.0000000000 0.0000000000 1159.2298415902 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 1159.229842 kbar + ETOT DIFF (eV) : 0.000000 + LARGEST GRAD (eV/Angstrom) : 0.000000 + DONE(13.316222 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 2 (CELL_CHANGE# 2 IONS_CHANGE# 1) + ================================================================ + DONE(13.323206 SEC) : LOCAL POTENTIAL + DONE(13.370369 SEC) : SYMMETRY + DONE(13.370701 SEC) : INIT K-POINTS + DONE(13.410414 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -1.50549747e+03 0.00000000e+00 2.5898e-02 0.31 + GE2 -1.50555690e+03 -5.94298816e-02 3.2395e-02 0.26 + GE3 -1.50559167e+03 -3.47693896e-02 9.8427e-03 0.26 + GE4 -1.50559682e+03 -5.14905955e-03 1.4127e-03 0.26 + GE5 -1.50559698e+03 -1.61099960e-04 2.2280e-04 0.26 + GE6 -1.50559698e+03 -2.76379620e-06 2.4159e-05 0.26 + GE7 -1.50559698e+03 -1.90815731e-08 2.8074e-06 0.26 + GE8 -1.50559698e+03 -5.82365976e-10 5.3404e-08 0.27 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -182.1461681507 -0.0000000000 0.0000000000 + 0.0000000000 -182.1461681507 0.0000000000 + 0.0000000000 -0.0000000000 -182.1461681507 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -182.146168 kbar + ETOT DIFF (eV) : -1.094022 + LARGEST GRAD (eV/Angstrom) : 0.000000 + DONE(15.845052 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 3 (CELL_CHANGE# 3 IONS_CHANGE# 1) + ================================================================ + DONE(15.852088 SEC) : LOCAL POTENTIAL + DONE(15.899271 SEC) : SYMMETRY + DONE(15.899589 SEC) : INIT K-POINTS + DONE(15.948030 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -1.50635452e+03 0.00000000e+00 5.1308e-02 0.59 + GE2 -1.50669399e+03 -3.39469732e-01 5.7631e-02 0.55 + GE3 -1.50687586e+03 -1.81866952e-01 1.2576e-02 0.55 + GE4 -1.50689506e+03 -1.92058519e-02 1.8090e-03 0.56 + GE5 -1.50689534e+03 -2.77145511e-04 1.8348e-04 0.55 + GE6 -1.50689534e+03 -1.69794272e-06 2.3742e-05 0.55 + GE7 -1.50689534e+03 -5.87611523e-08 2.6934e-06 0.55 + GE8 -1.50689534e+03 -3.38166697e-10 3.7499e-08 0.55 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -18.3832328066 0.0000000000 -0.0000000000 + 0.0000000000 -18.3832328066 0.0000000000 + 0.0000000000 -0.0000000000 -18.3832328066 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -18.383233 kbar + ETOT DIFF (eV) : -1.298358 + LARGEST GRAD (eV/Angstrom) : 0.000000 + DONE(20.864217 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 4 (CELL_CHANGE# 4 IONS_CHANGE# 1) + ================================================================ + DONE(20.871240 SEC) : LOCAL POTENTIAL + DONE(20.918519 SEC) : SYMMETRY + DONE(20.918857 SEC) : INIT K-POINTS + DONE(20.968897 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -1.50676833e+03 0.00000000e+00 2.3794e-02 0.61 + GE2 -1.50682166e+03 -5.33321379e-02 2.9985e-02 0.56 + GE3 -1.50689445e+03 -7.27835028e-02 4.0145e-03 0.55 + GE4 -1.50689533e+03 -8.84779140e-04 3.3373e-04 0.54 + GE5 -1.50689534e+03 -7.87347431e-06 1.3303e-04 0.55 + GE6 -1.50689534e+03 -1.79114641e-06 1.5129e-05 0.56 + GE7 -1.50689534e+03 -1.17192452e-08 1.0092e-06 0.54 + GE8 -1.50689534e+03 -7.90795764e-11 2.2650e-08 0.56 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -18.3831938899 0.0000000000 0.0000000000 + 0.0000000000 -18.3831938899 0.0000000000 + 0.0000000000 0.0000000000 -18.3831938899 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -18.383194 kbar + ETOT DIFF (eV) : -0.000000 + LARGEST GRAD (eV/Angstrom) : 0.000000 + DONE(25.894410 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 5 (CELL_CHANGE# 5 IONS_CHANGE# 1) + ================================================================ + DONE(25.901546 SEC) : LOCAL POTENTIAL + DONE(25.948936 SEC) : SYMMETRY + DONE(25.949265 SEC) : INIT K-POINTS + DONE(26.001267 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -1.50689805e+03 0.00000000e+00 6.7016e-04 0.64 + GE2 -1.50689809e+03 -3.76376641e-05 6.3829e-04 0.57 + GE3 -1.50689812e+03 -3.00056275e-05 1.2348e-04 0.57 + GE4 -1.50689812e+03 -1.06503793e-06 8.7338e-06 0.57 + GE5 -1.50689812e+03 -9.55915466e-10 1.7680e-06 0.56 + GE6 -1.50689812e+03 -4.73704064e-11 4.1649e-08 0.57 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 4.6971543556 0.0000000000 -0.0000000000 + -0.0000000000 4.6971543556 0.0000000000 + -0.0000000000 0.0000000000 4.6971543556 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 4.697154 kbar + ETOT DIFF (eV) : -0.002783 + LARGEST GRAD (eV/Angstrom) : 0.000000 + DONE(29.960727 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 6 (CELL_CHANGE# 6 IONS_CHANGE# 1) + ================================================================ + DONE(29.967771 SEC) : LOCAL POTENTIAL + DONE(30.014994 SEC) : SYMMETRY + DONE(30.015316 SEC) : INIT K-POINTS + DONE(30.066044 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -1.50689823e+03 0.00000000e+00 7.9576e-04 0.64 + GE2 -1.50689828e+03 -5.24813022e-05 7.5623e-04 0.57 + GE3 -1.50689832e+03 -4.21540913e-05 1.4688e-04 0.57 + GE4 -1.50689832e+03 -1.46930220e-06 1.0172e-05 0.58 + GE5 -1.50689832e+03 -1.18252002e-09 2.1491e-06 0.57 + GE6 -1.50689832e+03 -7.77261362e-11 4.7796e-08 0.57 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 0.0256495043 -0.0000000000 0.0000000000 + 0.0000000000 0.0256495043 0.0000000000 + -0.0000000000 0.0000000000 0.0256495043 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.025650 kbar + ETOT DIFF (eV) : -0.000201 + LARGEST GRAD (eV/Angstrom) : 0.000000 + + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Geometry relaxation thresholds are reached within 5 steps. + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + TIME STATISTICS +-------------------------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +-------------------------------------------------------------------- + total 34.05 65 0.52 100.00 + Driver atomic_world 34.05 1 34.05 100.00 + ESolver_KS_LCAO before_all_runners 0.80 1 0.80 2.34 + Relax_Driver relax_driver 33.21 1 33.21 97.56 + ESolver_KS runner 30.25 6 5.04 88.85 + ESolver_KS_LCAO before_scf 0.58 6 0.10 1.70 + HSolverLCAO solve 29.19 45 0.65 85.74 + HamiltLCAO updateHk 19.97 180 0.11 58.65 + OperatorLCAO init 19.97 900 0.02 58.65 + Veff contributeHR 19.73 45 0.44 57.96 + Gint cal_gint_vl 19.73 45 0.44 57.96 + Gint hr_gint_to_hR 2.25 45 0.05 6.60 + HSolverLCAO hamiltSolvePsiK 0.84 180 0.00 2.46 + DiagoElpa elpa_solve 0.49 180 0.00 1.43 + LCAO_domain dm2rho 8.32 45 0.18 24.44 + Gint cal_gint_rho 7.27 45 0.16 21.35 + ESolver_KS_LCAO cal_force 2.95 6 0.49 8.67 + Force_Stress_LCAO getForceStress 2.95 6 0.49 8.67 + Gint cal_gint_fvl 1.80 6 0.30 5.29 +-------------------------------------------------------------------- + + + START Time : Fri Jun 26 14:18:33 2026 + FINISH Time : Fri Jun 26 14:19:07 2026 + TOTAL Time : 34 + SEE INFORMATION IN : OUT.CaOMgO/ diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/0/str.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/0/str.out new file mode 100644 index 00000000000..5395b4ea3b9 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/0/str.out @@ -0,0 +1,8 @@ +4.194000 0.000000 0.000000 +0.000000 4.194000 0.000000 +0.000000 0.000000 4.194000 +0.500000 -0.000000 0.500000 +0.500000 0.500000 0.000000 +0.000000 0.500000 0.500000 +1.000000 1.000000 1.000000 Ca +0.500000 0.500000 0.500000 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/0/str_relax.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/0/str_relax.out new file mode 100644 index 00000000000..898b43aed31 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/0/str_relax.out @@ -0,0 +1,8 @@ +2.41546635 -0 2.41546635 +2.41546635 2.41546635 -0 +0 2.41546635 2.41546635 +1 0 0 +0 1 0 +0 0 1 +0 0 0 Ca +0.5 0.5 0.5 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/1/INPUT b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/1/INPUT new file mode 100644 index 00000000000..b2e869024c5 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/1/INPUT @@ -0,0 +1,9 @@ +INPUT_PARAMETERS +suffix CaOMgO +calculation cell-relax +ecutwfc 100 +basis_type lcao +kspacing 0.5 +scf_nmax 100 +pseudo_dir /home/chenshengjun/ABACUS-pot/apns-pseudopotentials-v1 +orbital_dir /home/chenshengjun/ABACUS-pot/apns-orbitals-efficiency-v1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/1/KPT b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/1/KPT new file mode 100644 index 00000000000..8f50366e679 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/1/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +3 3 3 0 0 0 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/1/STRU b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/1/STRU new file mode 100644 index 00000000000..03a92e068c4 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/1/STRU @@ -0,0 +1,28 @@ +ATOMIC_SPECIES +Mg 24.305 Mg.PD04.PBE.UPF +O 15.999 O.upf + +NUMERICAL_ORBITAL +Mg_gga_9au_100Ry_2s1p.orb +O_gga_6au_100Ry_2s2p1d.orb + +LATTICE_CONSTANT +1.889726 + +LATTICE_VECTORS +2.097000000 0.000000000 2.097000000 +2.097000000 2.097000000 0.000000000 +0.000000000 2.097000000 2.097000000 + +ATOMIC_POSITIONS +Direct + +Mg +0.0 +1 +1.000000000 1.000000000 1.000000000 1 1 1 + +O +0.0 +1 +0.500000000 0.500000000 0.500000000 1 1 1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/1/energy b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/1/energy new file mode 100644 index 00000000000..35a121d932e --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/1/energy @@ -0,0 +1 @@ +-480.0923351990859942 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/1/log.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/1/log.out new file mode 100644 index 00000000000..1ed4177f324 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/1/log.out @@ -0,0 +1,154 @@ + + ABACUS v3.11.0-beta.4 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: unknown + + Fri Jun 26 14:19:11 2026 + MAKE THE DIR : OUT.CaOMgO/ + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz (x2) + WARNING: some of potential function is set to zero cause of less than 1e-30. + WARNING: some of potential function is set to zero cause of less than 1e-30. + UNIFORM GRID DIM : 36 * 36 * 36 + UNIFORM GRID DIM(BIG): 18 * 18 * 18 + DONE(0.10939 SEC) : SYMMETRY + DONE(0.109489 SEC) : SETUP UNITCELL + DONE(0.24865 SEC) : INIT K-POINTS + ---------------------------------------------------------------- + Cell relaxation calculations + ---------------------------------------------------------------- + SPIN KPOINTS PROCESSES THREADS/PROC THREADS/TOTAL + 1 4 24 1 24 + ---------------------------------------------------------------- + Use Systematically Improvable Atomic bases + ---------------------------------------------------------------- + TOTAL NBASE 18 + ELEMENT ORBITALS NBASE NATOM + Mg 2s1p-9au 5 1 + O 2s2p1d-6au 13 1 + ---------------------------------------------------------------- + Initial plane wave basis and FFT box + ---------------------------------------------------------------- + DONE(0.251444 SEC) : INIT PLANEWAVE + START CHARGE : ATOMIC + DONE(0.481547 SEC) : CHARGE + DONE(0.487589 SEC) : POTENTIALS + + ================================================================ + RELAX STEP: 1 (CELL_CHANGE# 1 IONS_CHANGE# 1) + ================================================================ + DONE(0.54018 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -4.77784726e+02 0.00000000e+00 2.3262e-01 0.54 + GE2 -4.79454774e+02 -1.67004829e+00 1.6968e-01 0.52 + GE3 -4.80056496e+02 -6.01722546e-01 3.1946e-02 0.51 + GE4 -4.80064166e+02 -7.66980394e-03 2.0507e-03 0.53 + GE5 -4.80064172e+02 -5.74934555e-06 2.6287e-04 0.52 + GE6 -4.80064172e+02 -2.67023114e-07 2.4440e-05 0.54 + GE7 -4.80064172e+02 -2.68242177e-09 1.3535e-06 0.51 + GE8 -4.80064172e+02 -5.91646709e-11 1.9177e-07 0.51 + GE9 -4.80064172e+02 -4.83371494e-13 6.2283e-09 0.53 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 92.0528086193 0.0000000000 0.0000000000 + 0.0000000000 92.0528086193 0.0000000000 + 0.0000000000 0.0000000000 92.0528086193 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 92.052809 kbar + ETOT DIFF (eV) : 0.000000 + LARGEST GRAD (eV/Angstrom) : 0.000000 + DONE(5.719498 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 2 (CELL_CHANGE# 2 IONS_CHANGE# 1) + ================================================================ + DONE(5.726354 SEC) : LOCAL POTENTIAL + DONE(5.773509 SEC) : SYMMETRY + DONE(5.773796 SEC) : INIT K-POINTS + DONE(5.828991 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -4.80086952e+02 0.00000000e+00 3.6331e-03 0.48 + GE2 -4.80086966e+02 -1.43553097e-05 8.5542e-04 0.44 + GE3 -4.80086966e+02 -6.28268866e-08 1.8543e-04 0.44 + GE4 -4.80086967e+02 -1.08504072e-06 2.8394e-05 0.44 + GE5 -4.80086967e+02 -1.71819231e-09 9.6991e-07 0.44 + GE6 -4.80086967e+02 4.83371494e-13 1.2194e-07 0.44 + GE7 -4.80086967e+02 -2.90022896e-13 1.4706e-08 0.45 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -34.9536570974 0.0000000000 -0.0000000000 + -0.0000000000 -34.9536570974 -0.0000000000 + 0.0000000000 -0.0000000000 -34.9536570974 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -34.953657 kbar + ETOT DIFF (eV) : -0.022795 + LARGEST GRAD (eV/Angstrom) : 0.000000 + DONE(9.363177 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 3 (CELL_CHANGE# 3 IONS_CHANGE# 1) + ================================================================ + DONE(9.369966 SEC) : LOCAL POTENTIAL + DONE(9.417148 SEC) : SYMMETRY + DONE(9.417437 SEC) : INIT K-POINTS + DONE(9.472074 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -4.80092302e+02 0.00000000e+00 4.7983e-03 0.47 + GE2 -4.80092329e+02 -2.66690662e-05 1.1767e-03 0.46 + GE3 -4.80092329e+02 1.17911902e-07 4.6208e-04 0.46 + GE4 -4.80092335e+02 -6.30701569e-06 3.6290e-05 0.46 + GE5 -4.80092335e+02 -2.32869051e-09 1.5403e-06 0.46 + GE6 -4.80092335e+02 -2.24284373e-11 9.3534e-08 0.47 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 0.1131552098 0.0000000000 -0.0000000000 + 0.0000000000 0.1131552098 -0.0000000000 + -0.0000000000 0.0000000000 0.1131552098 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.113155 kbar + ETOT DIFF (eV) : -0.005368 + LARGEST GRAD (eV/Angstrom) : 0.000000 + + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Geometry relaxation thresholds are reached within 2 steps. + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + TIME STATISTICS +-------------------------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +-------------------------------------------------------------------- + total 12.68 35 0.36 100.00 + Driver atomic_world 12.68 1 12.68 100.00 + ESolver_KS_LCAO before_all_runners 0.46 1 0.46 3.64 + Symmetry analy_sys 0.14 3 0.05 1.11 + Relax_Driver relax_driver 12.19 1 12.19 96.14 + ESolver_KS runner 10.94 3 3.65 86.25 + ESolver_KS_LCAO before_scf 0.27 3 0.09 2.12 + HSolverLCAO solve 10.44 22 0.47 82.34 + HamiltLCAO updateHk 6.54 88 0.07 51.53 + OperatorLCAO init 6.54 440 0.01 51.53 + Veff contributeHR 6.49 22 0.30 51.20 + Gint cal_gint_vl 6.49 22 0.30 51.20 + Gint hr_gint_to_hR 1.06 22 0.05 8.36 + HSolverLCAO hamiltSolvePsiK 0.28 88 0.00 2.22 + DiagoElpa elpa_solve 0.18 88 0.00 1.46 + LCAO_domain dm2rho 3.60 22 0.16 28.39 + Gint cal_gint_rho 2.98 22 0.14 23.53 + ESolver_KS_LCAO cal_force 1.25 3 0.42 9.85 + Force_Stress_LCAO getForceStress 1.25 3 0.42 9.84 + Gint cal_gint_fvl 0.78 3 0.26 6.12 +-------------------------------------------------------------------- + + + START Time : Fri Jun 26 14:19:11 2026 + FINISH Time : Fri Jun 26 14:19:24 2026 + TOTAL Time : 13 + SEE INFORMATION IN : OUT.CaOMgO/ diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/1/str.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/1/str.out new file mode 100644 index 00000000000..bc60150c67c --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/1/str.out @@ -0,0 +1,8 @@ +4.194000 0.000000 0.000000 +0.000000 4.194000 0.000000 +0.000000 0.000000 4.194000 +0.500000 -0.000000 0.500000 +0.500000 0.500000 0.000000 +0.000000 0.500000 0.500000 +1.000000 1.000000 1.000000 Mg +0.500000 0.500000 0.500000 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/1/str_relax.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/1/str_relax.out new file mode 100644 index 00000000000..63fe4d25d3f --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/1/str_relax.out @@ -0,0 +1,8 @@ +2.13516086 0 2.13516086 +2.13516086 2.13516086 0 +-0 2.13516086 2.13516086 +1 0 0 +0 1 0 +0 0 1 +0 0 0 Mg +0.5 0.5 0.5 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/11/INPUT b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/11/INPUT new file mode 100644 index 00000000000..b2e869024c5 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/11/INPUT @@ -0,0 +1,9 @@ +INPUT_PARAMETERS +suffix CaOMgO +calculation cell-relax +ecutwfc 100 +basis_type lcao +kspacing 0.5 +scf_nmax 100 +pseudo_dir /home/chenshengjun/ABACUS-pot/apns-pseudopotentials-v1 +orbital_dir /home/chenshengjun/ABACUS-pot/apns-orbitals-efficiency-v1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/11/KPT b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/11/KPT new file mode 100644 index 00000000000..8f50366e679 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/11/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +3 3 3 0 0 0 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/11/STRU b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/11/STRU new file mode 100644 index 00000000000..5032c593c49 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/11/STRU @@ -0,0 +1,40 @@ +ATOMIC_SPECIES +Ca 40.078 Ca.upf +Mg 24.305 Mg.PD04.PBE.UPF +O 15.999 O.upf + +NUMERICAL_ORBITAL +Ca_gga_10au_100Ry_4s2p1d.orb +Mg_gga_9au_100Ry_2s1p.orb +O_gga_6au_100Ry_2s2p1d.orb + +LATTICE_CONSTANT +1.889726 + +LATTICE_VECTORS +-6.291000000 4.194000000 6.291000000 +-4.194000000 6.291000000 6.291000000 +-6.291000000 6.291000000 4.194000000 + +ATOMIC_POSITIONS +Direct + +Ca +0.0 +2 +1.000000000 1.000000000 1.000000000 1 1 1 +0.750000000 0.750000000 0.750000000 1 1 1 + +Mg +0.0 +2 +0.500000000 0.500000000 0.500000000 1 1 1 +0.250000000 0.250000000 0.250000000 1 1 1 + +O +0.0 +4 +0.125000000 0.125000000 0.125000000 1 1 1 +0.875000000 0.875000000 0.875000000 1 1 1 +0.625000000 0.625000000 0.625000000 1 1 1 +0.375000000 0.375000000 0.375000000 1 1 1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/11/energy b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/11/energy new file mode 100644 index 00000000000..c96a21aca10 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/11/energy @@ -0,0 +1 @@ +-3973.5289026770151395 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/11/log.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/11/log.out new file mode 100644 index 00000000000..662c43bf1c0 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/11/log.out @@ -0,0 +1,631 @@ + + ABACUS v3.11.0-beta.4 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: unknown + + Fri Jun 26 14:39:38 2026 + MAKE THE DIR : OUT.CaOMgO/ + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz (x2) + WARNING: some of potential function is set to zero cause of less than 1e-30. + WARNING: some of potential function is set to zero cause of less than 1e-30. + WARNING: some of potential function is set to zero cause of less than 1e-30. + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + Warning: the number of valence electrons in pseudopotential > 2 for Ca: [Ar] 4s2 + Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. + If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + UNIFORM GRID DIM : 120 * 120 * 120 + UNIFORM GRID DIM(BIG): 24 * 24 * 24 + DONE(0.22937 SEC) : SYMMETRY + DONE(0.22947 SEC) : SETUP UNITCELL + DONE(0.368814 SEC) : INIT K-POINTS + ---------------------------------------------------------------- + Cell relaxation calculations + ---------------------------------------------------------------- + SPIN KPOINTS PROCESSES THREADS/PROC THREADS/TOTAL + 1 6 24 1 24 + ---------------------------------------------------------------- + Use Systematically Improvable Atomic bases + ---------------------------------------------------------------- + TOTAL NBASE 92 + ELEMENT ORBITALS NBASE NATOM + Ca 4s2p1d-10au 15 2 + Mg 2s1p-9au 5 2 + O 2s2p1d-6au 13 4 + ---------------------------------------------------------------- + Initial plane wave basis and FFT box + ---------------------------------------------------------------- + DONE(0.392693 SEC) : INIT PLANEWAVE + START CHARGE : ATOMIC + DONE(1.0622 SEC) : CHARGE + DONE(1.12187 SEC) : POTENTIALS + + ================================================================ + RELAX STEP: 1 (CELL_CHANGE# 1 IONS_CHANGE# 1) + ================================================================ + DONE(1.73689 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.95973809e+03 0.00000000e+00 1.5521e-01 5.10 + GE2 -3.96467885e+03 -4.94076452e+00 1.3716e-01 4.94 + GE3 -3.96951686e+03 -4.83800856e+00 2.0898e-02 4.93 + GE4 -3.96953930e+03 -2.24376739e-02 1.4691e-02 4.93 + GE5 -3.96955860e+03 -1.93011206e-02 4.7315e-03 4.95 + GE6 -3.96956298e+03 -4.38055218e-03 1.1516e-03 4.93 + GE7 -3.96956298e+03 1.34682843e-06 6.3616e-04 5.02 + GE8 -3.96956303e+03 -5.61014745e-05 2.4856e-04 4.95 + GE9 -3.96956304e+03 -8.15796434e-06 7.5233e-05 4.94 + GE10 -3.96956304e+03 -5.04771317e-07 1.5733e-05 4.94 + GE11 -3.96956304e+03 -6.73448633e-08 2.6386e-06 4.93 + GE12 -3.96956304e+03 -6.27996245e-10 2.2414e-07 4.96 + GE13 -3.96956304e+03 3.86697195e-12 5.8035e-08 4.93 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 614.3921615653 9.5978220702 9.5978220702 + 9.5978220702 614.3921615653 -9.5978220702 + 9.5978220702 -9.5978220702 614.3921615653 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 614.392162 kbar + ETOT DIFF (eV) : 0.000000 + LARGEST GRAD (eV/Angstrom) : 2.037342 + DONE(72.569003 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 2 (CELL_CHANGE# 2 IONS_CHANGE# 1) + ================================================================ + DONE(72.678410 SEC) : LOCAL POTENTIAL + DONE(72.725678 SEC) : SYMMETRY + DONE(72.725985 SEC) : INIT K-POINTS + DONE(73.441745 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97244133e+03 0.00000000e+00 9.4495e-03 4.16 + GE2 -3.97247102e+03 -2.96861140e-02 5.3551e-03 4.03 + GE3 -3.97247737e+03 -6.34682344e-03 1.5448e-03 4.02 + GE4 -3.97247834e+03 -9.77243278e-04 9.1304e-04 4.02 + GE5 -3.97247834e+03 5.18246477e-06 5.3820e-04 4.07 + GE6 -3.97247827e+03 6.40753749e-05 2.8895e-04 4.03 + GE7 -3.97247830e+03 -2.43038468e-05 3.1621e-05 4.04 + GE8 -3.97247830e+03 -3.83766030e-08 1.2782e-05 4.03 + GE9 -3.97247830e+03 -4.57385442e-09 8.2642e-06 4.04 + GE10 -3.97247830e+03 -1.70958830e-08 7.0709e-07 4.03 + GE11 -3.97247830e+03 -1.39210990e-11 9.9421e-08 4.04 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 223.2018614653 1.9589347505 1.9589347505 + 1.9589347505 223.2018614653 -1.9589347505 + 1.9589347505 -1.9589347505 223.2018614653 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 223.201861 kbar + ETOT DIFF (eV) : -2.915255 + LARGEST GRAD (eV/Angstrom) : 0.964229 + DONE(124.034629 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 3 (CELL_CHANGE# 3 IONS_CHANGE# 1) + ================================================================ + DONE(124.144196 SEC) : LOCAL POTENTIAL + DONE(124.191527 SEC) : SYMMETRY + DONE(124.191859 SEC) : INIT K-POINTS + DONE(124.866097 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97325193e+03 0.00000000e+00 3.9199e-03 3.60 + GE2 -3.97325545e+03 -3.52465425e-03 2.2903e-03 3.49 + GE3 -3.97325823e+03 -2.77147408e-03 7.0398e-04 3.49 + GE4 -3.97325839e+03 -1.63423359e-04 3.0584e-04 3.49 + GE5 -3.97325839e+03 1.68580333e-06 1.5442e-04 3.51 + GE6 -3.97325839e+03 8.66499474e-07 7.0742e-05 3.50 + GE7 -3.97325839e+03 -1.68638337e-06 1.4865e-05 3.50 + GE8 -3.97325839e+03 -2.51616131e-08 3.9352e-06 3.51 + GE9 -3.97325839e+03 2.15390338e-09 3.1528e-06 3.51 + GE10 -3.97325839e+03 -2.94663263e-09 3.4909e-07 3.50 + GE11 -3.97325839e+03 5.41376073e-12 3.4038e-08 3.51 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 46.0683616092 -0.3333758816 -0.3333758816 + -0.3333758816 46.0683616092 0.3333758816 + -0.3333758816 0.3333758816 46.0683616092 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 46.068362 kbar + ETOT DIFF (eV) : -0.780091 + LARGEST GRAD (eV/Angstrom) : 0.469840 + DONE(168.900363 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 4 (CELL_CHANGE# 4 IONS_CHANGE# 1) + ================================================================ + DONE(169.010001 SEC) : LOCAL POTENTIAL + DONE(169.057261 SEC) : SYMMETRY + DONE(169.057592 SEC) : INIT K-POINTS + DONE(169.711376 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97331672e+03 0.00000000e+00 4.3148e-03 3.44 + GE2 -3.97332268e+03 -5.96332432e-03 3.0759e-03 3.33 + GE3 -3.97332444e+03 -1.75520089e-03 7.8383e-04 3.34 + GE4 -3.97332453e+03 -9.37232493e-05 4.8160e-04 3.33 + GE5 -3.97332453e+03 8.63272563e-06 2.9557e-04 3.34 + GE6 -3.97332451e+03 1.98097804e-05 1.6507e-04 3.36 + GE7 -3.97332451e+03 -7.98667836e-06 1.3938e-05 3.34 + GE8 -3.97332451e+03 1.15243498e-08 5.8219e-06 3.40 + GE9 -3.97332451e+03 5.37509101e-10 4.0916e-06 3.37 + GE10 -3.97332451e+03 -3.97292698e-09 4.7853e-07 3.41 + GE11 -3.97332451e+03 -1.46944934e-11 5.6875e-08 3.35 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 0.0294572841 -0.7791515737 -0.7791515737 + -0.7791515737 0.0294572841 0.7791515737 + -0.7791515737 0.7791515737 0.0294572841 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.029457 kbar + ETOT DIFF (eV) : -0.066125 + LARGEST GRAD (eV/Angstrom) : 0.449603 + DONE(211.994137 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 5 (CELL_CHANGE# 5 IONS_CHANGE# 1) + ================================================================ + DONE(212.103611 SEC) : LOCAL POTENTIAL + DONE(212.150910 SEC) : SYMMETRY + DONE(212.151231 SEC) : INIT K-POINTS + DONE(212.800094 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97319833e+03 0.00000000e+00 2.4262e-03 3.13 + GE2 -3.97319993e+03 -1.59590703e-03 1.7136e-03 3.02 + GE3 -3.97320052e+03 -5.92415531e-04 4.0146e-04 3.02 + GE4 -3.97320051e+03 7.02871572e-06 2.0533e-04 3.02 + GE5 -3.97320052e+03 -1.69390773e-06 1.3453e-04 3.02 + GE6 -3.97320051e+03 4.03466783e-06 7.2960e-05 3.04 + GE7 -3.97320051e+03 -1.50782208e-06 7.3859e-06 3.02 + GE8 -3.97320051e+03 1.18329342e-09 5.3276e-06 3.05 + GE9 -3.97320051e+03 -4.92497548e-09 1.1593e-06 3.04 + GE10 -3.97320051e+03 -5.48336623e-10 2.5267e-07 3.04 + GE11 -3.97320051e+03 2.32018317e-12 3.3039e-08 3.04 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -72.5440755120 -1.2411403424 -1.2411403424 + -1.2411403424 -72.5440755120 1.2411403424 + -1.2411403424 1.2411403424 -72.5440755120 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -72.544076 kbar + ETOT DIFF (eV) : 0.124000 + LARGEST GRAD (eV/Angstrom) : 0.436522 + DONE(251.172537 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 6 (CELL_CHANGE# 6 IONS_CHANGE# 1) + ================================================================ + DONE(251.282229 SEC) : LOCAL POTENTIAL + DONE(251.329544 SEC) : SYMMETRY + DONE(251.329878 SEC) : INIT K-POINTS + DONE(251.972836 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97332630e+03 0.00000000e+00 6.0655e-03 3.27 + GE2 -3.97333972e+03 -1.34217713e-02 4.6905e-03 3.16 + GE3 -3.97334289e+03 -3.17334775e-03 1.3238e-03 3.17 + GE4 -3.97334271e+03 1.81326998e-04 7.2829e-04 3.19 + GE5 -3.97334271e+03 2.74689502e-06 4.0802e-04 3.18 + GE6 -3.97334270e+03 1.45988794e-05 1.7134e-04 3.17 + GE7 -3.97334271e+03 -9.62571067e-06 1.5590e-05 3.19 + GE8 -3.97334271e+03 -7.90409067e-09 9.3761e-06 3.24 + GE9 -3.97334271e+03 -1.39009908e-08 2.7367e-06 3.20 + GE10 -3.97334271e+03 -2.96519409e-09 6.0010e-07 3.20 + GE11 -3.97334271e+03 -4.94972410e-11 6.3023e-08 3.19 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -43.8598906271 -1.2522308322 -1.2522308322 + -1.2522308322 -43.8598906271 1.2522308322 + -1.2522308322 1.2522308322 -43.8598906271 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -43.859891 kbar + ETOT DIFF (eV) : -0.142192 + LARGEST GRAD (eV/Angstrom) : 0.355257 + DONE(292.239096 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 7 (CELL_CHANGE# 7 IONS_CHANGE# 1) + ================================================================ + DONE(292.348527 SEC) : LOCAL POTENTIAL + DONE(292.395800 SEC) : SYMMETRY + DONE(292.396126 SEC) : INIT K-POINTS + DONE(293.052079 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97342949e+03 0.00000000e+00 7.9832e-04 3.46 + GE2 -3.97342962e+03 -1.38263764e-04 5.1019e-04 3.40 + GE3 -3.97342963e+03 -4.90442252e-06 2.4206e-04 3.37 + GE4 -3.97342963e+03 -1.41892194e-06 1.2176e-04 3.37 + GE5 -3.97342963e+03 1.10323704e-06 7.7178e-05 3.37 + GE6 -3.97342963e+03 -1.32692358e-06 9.3968e-06 3.36 + GE7 -3.97342963e+03 -1.47478576e-08 3.9867e-06 3.37 + GE8 -3.97342963e+03 -1.86388048e-09 1.0242e-06 3.37 + GE9 -3.97342963e+03 -4.65583423e-10 1.5234e-07 3.38 + GE10 -3.97342963e+03 6.96054951e-12 3.5944e-08 3.37 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 6.5009830082 -1.1672199324 -1.1672199324 + -1.1672199324 6.5009830082 1.1672199324 + -1.1672199324 1.1672199324 6.5009830082 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 6.500983 kbar + ETOT DIFF (eV) : -0.086924 + LARGEST GRAD (eV/Angstrom) : 0.370775 + DONE(332.280104 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 8 (CELL_CHANGE# 8 IONS_CHANGE# 1) + ================================================================ + DONE(332.390494 SEC) : LOCAL POTENTIAL + DONE(332.437802 SEC) : SYMMETRY + DONE(332.438127 SEC) : INIT K-POINTS + DONE(333.103969 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97342807e+03 0.00000000e+00 2.4395e-03 3.52 + GE2 -3.97342974e+03 -1.67938908e-03 1.7353e-03 3.40 + GE3 -3.97342985e+03 -1.05672425e-04 7.8269e-04 3.38 + GE4 -3.97342985e+03 1.77029976e-06 3.4719e-04 3.40 + GE5 -3.97342984e+03 5.62566770e-06 2.3156e-04 3.39 + GE6 -3.97342985e+03 -1.12888899e-05 2.5997e-05 3.38 + GE7 -3.97342985e+03 -1.07429121e-07 8.0605e-06 3.39 + GE8 -3.97342985e+03 -1.03139876e-08 2.7443e-06 3.39 + GE9 -3.97342985e+03 -2.83139686e-09 3.1440e-07 3.40 + GE10 -3.97342985e+03 -2.32018317e-12 5.7087e-08 3.41 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 9.9826734468 -1.1550917174 -1.1550917174 + -1.1550917174 9.9826734468 1.1550917174 + -1.1550917174 1.1550917174 9.9826734468 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 9.982673 kbar + ETOT DIFF (eV) : -0.000225 + LARGEST GRAD (eV/Angstrom) : 0.384220 + DONE(372.553662 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 9 (CELL_CHANGE# 9 IONS_CHANGE# 1) + ================================================================ + DONE(372.663258 SEC) : LOCAL POTENTIAL + DONE(372.710576 SEC) : SYMMETRY + DONE(372.710901 SEC) : INIT K-POINTS + DONE(373.631755 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97345732e+03 0.00000000e+00 1.6837e-03 3.47 + GE2 -3.97345786e+03 -5.36515235e-04 6.9317e-04 3.38 + GE3 -3.97345803e+03 -1.73770195e-04 2.7793e-04 3.37 + GE4 -3.97345807e+03 -3.76519054e-05 9.6474e-05 3.38 + GE5 -3.97345807e+03 -1.63331073e-06 4.7041e-05 3.38 + GE6 -3.97345807e+03 -1.91616968e-07 1.8369e-05 3.41 + GE7 -3.97345807e+03 -6.60308663e-08 3.8136e-06 3.43 + GE8 -3.97345807e+03 -3.60401786e-10 3.0811e-06 3.45 + GE9 -3.97345807e+03 -1.24903194e-09 6.3958e-07 3.46 + GE10 -3.97345807e+03 -1.80200893e-10 1.2026e-07 3.45 + GE11 -3.97345807e+03 -1.23743102e-11 3.4827e-08 3.39 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 8.6546734261 -0.8983098379 -0.8983098379 + -0.8983098379 8.6546734261 0.8983098379 + -0.8983098379 0.8983098379 8.6546734261 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 8.654673 kbar + ETOT DIFF (eV) : -0.028218 + LARGEST GRAD (eV/Angstrom) : 0.329812 + DONE(416.591550 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 10 (CELL_CHANGE# 10 IONS_CHANGE# 1) + ================================================================ + DONE(416.701148 SEC) : LOCAL POTENTIAL + DONE(416.748461 SEC) : SYMMETRY + DONE(416.748792 SEC) : INIT K-POINTS + DONE(417.406600 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97351133e+03 0.00000000e+00 3.4051e-03 3.50 + GE2 -3.97351309e+03 -1.76055763e-03 1.3560e-03 3.38 + GE3 -3.97351375e+03 -6.57773467e-04 5.7922e-04 3.38 + GE4 -3.97351392e+03 -1.71492979e-04 1.7489e-04 3.38 + GE5 -3.97351392e+03 -4.88045890e-06 7.3299e-05 3.39 + GE6 -3.97351392e+03 -1.22290513e-06 2.6044e-05 3.41 + GE7 -3.97351392e+03 -6.91383649e-08 6.4083e-06 3.39 + GE8 -3.97351392e+03 -1.68607711e-08 3.6289e-06 3.39 + GE9 -3.97351392e+03 -1.78422086e-09 6.1414e-07 3.38 + GE10 -3.97351392e+03 -9.28073268e-11 9.9607e-08 3.40 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 5.3591123139 0.2465926797 0.2465926797 + 0.2465926797 5.3591123139 -0.2465926797 + 0.2465926797 -0.2465926797 5.3591123139 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 5.359112 kbar + ETOT DIFF (eV) : -0.055851 + LARGEST GRAD (eV/Angstrom) : 0.163427 + DONE(456.750649 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 11 (CELL_CHANGE# 11 IONS_CHANGE# 1) + ================================================================ + DONE(456.861032 SEC) : LOCAL POTENTIAL + DONE(456.908248 SEC) : SYMMETRY + DONE(456.908588 SEC) : INIT K-POINTS + DONE(457.570522 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97348767e+03 0.00000000e+00 5.0432e-03 3.49 + GE2 -3.97349159e+03 -3.91887275e-03 1.5717e-03 3.39 + GE3 -3.97349231e+03 -7.28477343e-04 9.0460e-04 3.40 + GE4 -3.97349277e+03 -4.57691226e-04 2.5437e-04 3.42 + GE5 -3.97349278e+03 -1.21069695e-05 9.0821e-05 3.39 + GE6 -3.97349279e+03 -1.87911403e-06 3.5704e-05 3.40 + GE7 -3.97349279e+03 -2.01664134e-07 9.7701e-06 3.40 + GE8 -3.97349279e+03 -9.65196199e-09 6.6545e-06 3.41 + GE9 -3.97349279e+03 -7.64964391e-09 9.9759e-07 3.41 + GE10 -3.97349279e+03 -6.18715512e-12 4.2167e-07 3.41 + GE11 -3.97349279e+03 -4.17632971e-11 5.9923e-08 3.39 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 1.9525869723 4.2956506101 4.2956506101 + 4.2956506101 1.9525869723 -4.2956506101 + 4.2956506101 -4.2956506101 1.9525869723 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 1.952587 kbar + ETOT DIFF (eV) : 0.021139 + LARGEST GRAD (eV/Angstrom) : 0.275003 + DONE(500.431999 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 12 (CELL_CHANGE# 12 IONS_CHANGE# 1) + ================================================================ + DONE(500.541467 SEC) : LOCAL POTENTIAL + DONE(500.588941 SEC) : SYMMETRY + DONE(500.589252 SEC) : INIT K-POINTS + DONE(501.250894 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97347669e+03 0.00000000e+00 1.1343e-02 3.50 + GE2 -3.97349754e+03 -2.08536639e-02 4.8763e-03 3.38 + GE3 -3.97350717e+03 -9.62516196e-03 1.7499e-03 3.39 + GE4 -3.97350859e+03 -1.42566100e-03 5.6239e-04 3.38 + GE5 -3.97350865e+03 -5.17054908e-05 2.2876e-04 3.39 + GE6 -3.97350866e+03 -1.86260322e-05 7.8438e-05 3.38 + GE7 -3.97350866e+03 -3.12276547e-07 2.6126e-05 3.38 + GE8 -3.97350866e+03 -3.03015149e-07 9.4800e-06 3.39 + GE9 -3.97350866e+03 -8.68057864e-09 1.2050e-06 3.44 + GE10 -3.97350866e+03 -1.44624751e-10 4.0213e-07 3.39 + GE11 -3.97350866e+03 -4.40834802e-11 9.2758e-08 3.45 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 0.7375329478 1.9834857047 1.9834857047 + 1.9834857047 0.7375329478 -1.9834857047 + 1.9834857047 -1.9834857047 0.7375329478 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.737533 kbar + ETOT DIFF (eV) : -0.015879 + LARGEST GRAD (eV/Angstrom) : 0.147932 + DONE(544.092086 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 13 (CELL_CHANGE# 13 IONS_CHANGE# 1) + ================================================================ + DONE(544.202433 SEC) : LOCAL POTENTIAL + DONE(544.249710 SEC) : SYMMETRY + DONE(544.250031 SEC) : INIT K-POINTS + DONE(544.913825 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97351764e+03 0.00000000e+00 5.8879e-04 3.49 + GE2 -3.97351767e+03 -2.49301996e-05 2.5809e-04 3.38 + GE3 -3.97351768e+03 -1.09237611e-05 1.2213e-04 3.37 + GE4 -3.97351769e+03 -6.13849160e-06 3.3070e-05 3.39 + GE5 -3.97351769e+03 -5.81631251e-08 7.7314e-06 3.37 + GE6 -3.97351769e+03 -1.15398177e-08 5.2985e-06 3.38 + GE7 -3.97351769e+03 -2.63804827e-09 1.0222e-06 3.38 + GE8 -3.97351769e+03 -1.94121992e-10 5.4165e-07 3.41 + GE9 -3.97351769e+03 -4.64036634e-12 1.9868e-07 3.40 + GE10 -3.97351769e+03 -1.23743102e-11 2.2489e-08 3.39 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -0.7924260865 -1.2433737835 -1.2433737835 + -1.2433737835 -0.7924260865 1.2433737835 + -1.2433737835 1.2433737835 -0.7924260865 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.792426 kbar + ETOT DIFF (eV) : -0.009021 + LARGEST GRAD (eV/Angstrom) : 0.138795 + DONE(584.228539 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 14 (CELL_CHANGE# 14 IONS_CHANGE# 1) + ================================================================ + DONE(584.338045 SEC) : LOCAL POTENTIAL + DONE(584.385302 SEC) : SYMMETRY + DONE(584.385638 SEC) : INIT K-POINTS + DONE(585.045253 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97352476e+03 0.00000000e+00 1.4438e-03 3.48 + GE2 -3.97352472e+03 4.71291050e-05 5.2769e-04 3.37 + GE3 -3.97352472e+03 -5.64555322e-06 3.6022e-04 3.37 + GE4 -3.97352476e+03 -3.58640187e-05 7.5840e-05 3.39 + GE5 -3.97352476e+03 -1.93324622e-07 4.4493e-05 3.39 + GE6 -3.97352476e+03 -2.88645481e-07 1.1376e-05 3.41 + GE7 -3.97352476e+03 -1.82157581e-08 2.9978e-06 3.41 + GE8 -3.97352476e+03 -1.33951908e-09 1.7119e-06 3.40 + GE9 -3.97352476e+03 -7.42458615e-10 2.6281e-07 3.39 + GE10 -3.97352476e+03 -4.64036634e-12 1.1433e-08 3.38 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 0.0799647385 -1.5183865753 -1.5183865753 + -1.5183865753 0.0799647385 1.5183865753 + -1.5183865753 1.5183865753 0.0799647385 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.079965 kbar + ETOT DIFF (eV) : -0.007071 + LARGEST GRAD (eV/Angstrom) : 0.080303 + DONE(624.379865 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 15 (CELL_CHANGE# 15 IONS_CHANGE# 1) + ================================================================ + DONE(624.489300 SEC) : LOCAL POTENTIAL + DONE(624.536662 SEC) : SYMMETRY + DONE(624.537003 SEC) : INIT K-POINTS + DONE(625.197129 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97352841e+03 0.00000000e+00 4.5933e-04 3.48 + GE2 -3.97352844e+03 -3.26086401e-05 1.9476e-04 3.38 + GE3 -3.97352846e+03 -1.75861532e-05 9.4358e-05 3.38 + GE4 -3.97352846e+03 -2.51351166e-06 1.7987e-05 3.42 + GE5 -3.97352846e+03 -9.75142051e-08 1.3352e-05 3.43 + GE6 -3.97352846e+03 9.28382626e-09 6.1045e-06 3.42 + GE7 -3.97352846e+03 -8.27067961e-09 1.7149e-06 3.38 + GE8 -3.97352846e+03 -7.63340263e-10 9.3797e-07 3.40 + GE9 -3.97352846e+03 -2.37432078e-10 7.9051e-08 3.42 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 1.3860097301 -1.8206642967 -1.8206642967 + -1.8206642967 1.3860097301 1.8206642967 + -1.8206642967 1.8206642967 1.3860097301 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 1.386010 kbar + ETOT DIFF (eV) : -0.003704 + LARGEST GRAD (eV/Angstrom) : 0.017848 + DONE(661.278538 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 16 (CELL_CHANGE# 16 IONS_CHANGE# 1) + ================================================================ + DONE(661.388409 SEC) : LOCAL POTENTIAL + DONE(661.435715 SEC) : SYMMETRY + DONE(661.436039 SEC) : INIT K-POINTS + DONE(662.104075 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97352799e+03 0.00000000e+00 1.7532e-03 3.47 + GE2 -3.97352849e+03 -4.98659011e-04 6.6721e-04 3.37 + GE3 -3.97352865e+03 -1.67452271e-04 3.7132e-04 3.38 + GE4 -3.97352870e+03 -4.32809583e-05 7.9014e-05 3.43 + GE5 -3.97352870e+03 -1.35717490e-06 5.3576e-05 3.38 + GE6 -3.97352870e+03 4.69313504e-07 2.6376e-05 3.38 + GE7 -3.97352870e+03 -2.13343163e-07 6.2378e-06 3.38 + GE8 -3.97352870e+03 -2.24671070e-09 4.0290e-06 3.39 + GE9 -3.97352870e+03 -5.42458825e-09 2.2746e-07 3.39 + GE10 -3.97352870e+03 -1.23743102e-11 4.0390e-08 3.38 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 0.5690789438 -1.2358508343 -1.2358508343 + -1.2358508343 0.5690789438 1.2358508343 + -1.2358508343 1.2358508343 0.5690789438 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.569079 kbar + ETOT DIFF (eV) : -0.000237 + LARGEST GRAD (eV/Angstrom) : 0.012393 + DONE(701.405053 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 17 (CELL_CHANGE# 17 IONS_CHANGE# 1) + ================================================================ + DONE(701.515234 SEC) : LOCAL POTENTIAL + DONE(701.562571 SEC) : SYMMETRY + DONE(701.562869 SEC) : INIT K-POINTS + DONE(702.223196 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97352887e+03 0.00000000e+00 8.9866e-05 3.47 + GE2 -3.97352887e+03 -2.30030694e-07 3.9849e-05 3.40 + GE3 -3.97352887e+03 -1.31019197e-07 1.6933e-05 3.37 + GE4 -3.97352887e+03 -6.67037194e-08 7.0716e-06 3.38 + GE5 -3.97352887e+03 -2.33255748e-09 3.2649e-06 3.40 + GE6 -3.97352887e+03 -1.77184655e-09 1.3570e-06 3.41 + GE7 -3.97352887e+03 -1.69373371e-10 3.2376e-07 3.38 + GE8 -3.97352887e+03 -2.70688037e-11 1.0889e-07 3.39 + GE9 -3.97352887e+03 1.62412822e-11 3.6186e-08 3.38 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -0.9217268639 -0.1603722912 -0.1603722912 + -0.1603722912 -0.9217268639 0.1603722912 + -0.1603722912 0.1603722912 -0.9217268639 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.921727 kbar + ETOT DIFF (eV) : -0.000172 + LARGEST GRAD (eV/Angstrom) : 0.007094 + DONE(738.136165 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 18 (CELL_CHANGE# 18 IONS_CHANGE# 1) + ================================================================ + DONE(738.245762 SEC) : LOCAL POTENTIAL + DONE(738.293007 SEC) : SYMMETRY + DONE(738.293343 SEC) : INIT K-POINTS + DONE(738.956161 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97352890e+03 0.00000000e+00 1.7062e-04 3.48 + GE2 -3.97352890e+03 -2.64864145e-06 8.9056e-05 3.38 + GE3 -3.97352890e+03 -5.12585694e-07 3.6225e-05 3.37 + GE4 -3.97352890e+03 -8.86155292e-08 1.4484e-05 3.37 + GE5 -3.97352890e+03 -3.08924655e-08 3.3887e-06 3.40 + GE6 -3.97352890e+03 -6.16395329e-10 1.5642e-06 3.36 + GE7 -3.97352890e+03 -3.64268758e-10 5.0565e-07 3.39 + GE8 -3.97352890e+03 -8.89403549e-11 8.7798e-08 3.37 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -0.3155848691 0.0182097058 0.0182097058 + 0.0182097058 -0.3155848691 -0.0182097058 + 0.0182097058 -0.0182097058 -0.3155848691 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.315585 kbar + ETOT DIFF (eV) : -0.000032 + LARGEST GRAD (eV/Angstrom) : 0.004374 + + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Geometry relaxation thresholds are reached within 17 steps. + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + TIME STATISTICS +----------------------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +----------------------------------------------------------------- + total 771.41 185 4.17 100.00 + Driver atomic_world 771.41 1 771.41 100.00 + Relax_Driver relax_driver 770.29 1 770.29 99.85 + ESolver_KS runner 675.11 18 37.51 87.52 + ESolver_KS_LCAO before_scf 14.79 18 0.82 1.92 + Potential cal_veff 19.94 205 0.10 2.58 + PotXC cal_veff 17.59 205 0.09 2.28 + XC_Functional v_xc 20.38 241 0.08 2.64 + HSolverLCAO solve 629.40 187 3.37 81.59 + HamiltLCAO updateHk 318.05 1122 0.28 41.23 + OperatorLCAO init 318.05 5610 0.06 41.23 + Veff contributeHR 315.92 187 1.69 40.95 + Gint cal_gint_vl 315.92 187 1.69 40.95 + Gint hr_gint_to_hR 19.57 187 0.10 2.54 + HSolverLCAO hamiltSolvePsiK 16.07 1122 0.01 2.08 + DiagoElpa elpa_solve 12.38 1122 0.01 1.60 + LCAO_domain dm2rho 294.14 187 1.57 38.13 + Gint cal_gint_rho 281.34 187 1.50 36.47 + ESolver_KS_LCAO cal_force 95.12 18 5.28 12.33 + Force_Stress_LCAO getForceStress 95.12 18 5.28 12.33 + Stress stress_loc 7.95 18 0.44 1.03 + Stress stress_cc 11.61 18 0.64 1.50 + Gint cal_gint_fvl 62.24 18 3.46 8.07 +----------------------------------------------------------------- + + + START Time : Fri Jun 26 14:39:38 2026 + FINISH Time : Fri Jun 26 14:52:29 2026 + TOTAL Time : 771 + SEE INFORMATION IN : OUT.CaOMgO/ diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/11/str.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/11/str.out new file mode 100644 index 00000000000..168bf4c4851 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/11/str.out @@ -0,0 +1,14 @@ +4.194000 0.000000 0.000000 +0.000000 4.194000 0.000000 +0.000000 0.000000 4.194000 +-1.500000 1.000000 1.500000 +-1.000000 1.500000 1.500000 +-1.500000 1.500000 1.000000 +-2.000000 2.000000 2.000000 Mg +-0.500000 0.500000 0.500000 O +-1.000000 1.000000 1.000000 Mg +-3.500000 3.500000 3.500000 O +-4.000000 4.000000 4.000000 Ca +-2.500000 2.500000 2.500000 O +-3.000000 3.000000 3.000000 Ca +-1.500000 1.500000 1.500000 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/11/str_relax.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/11/str_relax.out new file mode 100644 index 00000000000..412f571f5c8 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/11/str_relax.out @@ -0,0 +1,14 @@ +-6.83593469 4.55409136 6.83593469 +-4.55409136 6.83593469 6.83593469 +-6.83593469 6.83593469 4.55409136 +1 0 0 +0 1 0 +0 0 1 +0.9963448546 0.9963448546 0.9963448546 Ca +0.7536551454 0.7536551454 0.7536551454 Ca +0.5034907439 0.5034907439 0.5034907439 Mg +0.2465092561 0.2465092561 0.2465092561 Mg +0.1321265529 0.1321265529 0.1321265529 O +0.875 0.875 0.875 O +0.6178734471 0.6178734471 0.6178734471 O +0.375 0.375 0.375 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/14/INPUT b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/14/INPUT new file mode 100644 index 00000000000..b2e869024c5 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/14/INPUT @@ -0,0 +1,9 @@ +INPUT_PARAMETERS +suffix CaOMgO +calculation cell-relax +ecutwfc 100 +basis_type lcao +kspacing 0.5 +scf_nmax 100 +pseudo_dir /home/chenshengjun/ABACUS-pot/apns-pseudopotentials-v1 +orbital_dir /home/chenshengjun/ABACUS-pot/apns-orbitals-efficiency-v1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/14/KPT b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/14/KPT new file mode 100644 index 00000000000..6f37ec747ed --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/14/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +3 3 2 0 0 0 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/14/STRU b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/14/STRU new file mode 100644 index 00000000000..e57cb662e3a --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/14/STRU @@ -0,0 +1,40 @@ +ATOMIC_SPECIES +Ca 40.078 Ca.upf +Mg 24.305 Mg.PD04.PBE.UPF +O 15.999 O.upf + +NUMERICAL_ORBITAL +Ca_gga_10au_100Ry_4s2p1d.orb +Mg_gga_9au_100Ry_2s1p.orb +O_gga_6au_100Ry_2s2p1d.orb + +LATTICE_CONSTANT +1.889726 + +LATTICE_VECTORS +-4.194000000 -2.097000000 -2.097000000 +-2.097000000 -2.097000000 -4.194000000 +2.097000000 -4.194000000 2.097000000 + +ATOMIC_POSITIONS +Direct + +Ca +0.0 +2 +0.500000000 0.500000000 0.500000000 1 1 1 +0.250000000 0.250000000 0.750000000 1 1 1 + +Mg +0.0 +2 +1.000000000 1.000000000 1.000000000 1 1 1 +0.750000000 0.750000000 0.250000000 1 1 1 + +O +0.0 +4 +0.375000000 0.375000000 0.125000000 1 1 1 +0.125000000 0.125000000 0.375000000 1 1 1 +0.875000000 0.875000000 0.625000000 1 1 1 +0.625000000 0.625000000 0.875000000 1 1 1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/14/energy b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/14/energy new file mode 100644 index 00000000000..0c5688c1781 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/14/energy @@ -0,0 +1 @@ +-3973.4933264408200557 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/14/log.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/14/log.out new file mode 100644 index 00000000000..f6ce03dd056 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/14/log.out @@ -0,0 +1,479 @@ + + ABACUS v3.11.0-beta.4 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: unknown + + Fri Jun 26 15:00:12 2026 + MAKE THE DIR : OUT.CaOMgO/ + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz (x2) + WARNING: some of potential function is set to zero cause of less than 1e-30. + WARNING: some of potential function is set to zero cause of less than 1e-30. + WARNING: some of potential function is set to zero cause of less than 1e-30. + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + Warning: the number of valence electrons in pseudopotential > 2 for Ca: [Ar] 4s2 + Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. + If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + UNIFORM GRID DIM : 64 * 64 * 64 + UNIFORM GRID DIM(BIG): 16 * 16 * 16 + DONE(0.213579 SEC) : SYMMETRY + DONE(0.213673 SEC) : SETUP UNITCELL + DONE(0.351563 SEC) : INIT K-POINTS + ---------------------------------------------------------------- + Cell relaxation calculations + ---------------------------------------------------------------- + SPIN KPOINTS PROCESSES THREADS/PROC THREADS/TOTAL + 1 8 24 1 24 + ---------------------------------------------------------------- + Use Systematically Improvable Atomic bases + ---------------------------------------------------------------- + TOTAL NBASE 92 + ELEMENT ORBITALS NBASE NATOM + Ca 4s2p1d-10au 15 2 + Mg 2s1p-9au 5 2 + O 2s2p1d-6au 13 4 + ---------------------------------------------------------------- + Initial plane wave basis and FFT box + ---------------------------------------------------------------- + DONE(0.358671 SEC) : INIT PLANEWAVE + START CHARGE : ATOMIC + DONE(1.02956 SEC) : CHARGE + DONE(1.08803 SEC) : POTENTIALS + + ================================================================ + RELAX STEP: 1 (CELL_CHANGE# 1 IONS_CHANGE# 1) + ================================================================ + DONE(1.36325 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.95984346e+03 0.00000000e+00 1.5532e-01 1.56 + GE2 -3.96529361e+03 -5.45014768e+00 1.3390e-01 1.46 + GE3 -3.96970676e+03 -4.41315491e+00 1.9467e-02 1.46 + GE4 -3.96968742e+03 1.93490794e-02 8.8772e-03 1.46 + GE5 -3.96970642e+03 -1.90027899e-02 3.1525e-03 1.46 + GE6 -3.96970951e+03 -3.08941699e-03 5.2666e-04 1.47 + GE7 -3.96970955e+03 -3.81046992e-05 1.5337e-04 1.46 + GE8 -3.96970955e+03 -4.64893710e-06 6.2656e-05 1.46 + GE9 -3.96970955e+03 -4.91248516e-07 3.2025e-05 1.47 + GE10 -3.96970955e+03 -1.70698196e-07 4.2682e-06 1.46 + GE11 -3.96970955e+03 -4.38514619e-09 3.8118e-07 1.46 + GE12 -3.96970955e+03 -1.00541271e-11 6.1030e-08 1.47 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 612.8548280734 4.4605443903 -8.8323099447 + 4.4605443903 606.6548319071 4.4605443903 + -8.8323099447 4.4605443903 612.8548280734 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 610.788163 kbar + ETOT DIFF (eV) : 0.000000 + LARGEST GRAD (eV/Angstrom) : 2.169398 + DONE(21.338353 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 2 (CELL_CHANGE# 2 IONS_CHANGE# 1) + ================================================================ + DONE(21.469247 SEC) : LOCAL POTENTIAL + DONE(21.516474 SEC) : SYMMETRY + DONE(21.516802 SEC) : INIT K-POINTS + DONE(21.981001 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97258576e+03 0.00000000e+00 8.6675e-03 1.30 + GE2 -3.97261297e+03 -2.72154389e-02 3.3256e-03 1.19 + GE3 -3.97261659e+03 -3.61938427e-03 1.5953e-03 1.19 + GE4 -3.97261789e+03 -1.29527847e-03 4.6304e-04 1.19 + GE5 -3.97261793e+03 -3.89271400e-05 1.3210e-04 1.21 + GE6 -3.97261793e+03 -4.76330975e-06 4.9365e-05 1.19 + GE7 -3.97261793e+03 -6.38519822e-07 8.4608e-06 1.19 + GE8 -3.97261793e+03 -5.14229930e-09 1.4267e-06 1.19 + GE9 -3.97261793e+03 -5.71538454e-10 8.7852e-07 1.19 + GE10 -3.97261793e+03 -2.45166022e-10 8.3892e-08 1.20 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 221.2531168920 -1.4572507647 -1.2629056487 + -1.4572507647 219.6149109595 -1.4572507647 + -1.2629056487 -1.4572507647 221.2531168920 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 220.707048 kbar + ETOT DIFF (eV) : -2.908381 + LARGEST GRAD (eV/Angstrom) : 1.033478 + DONE(37.048458 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 3 (CELL_CHANGE# 3 IONS_CHANGE# 1) + ================================================================ + DONE(37.179556 SEC) : LOCAL POTENTIAL + DONE(37.226752 SEC) : SYMMETRY + DONE(37.227086 SEC) : INIT K-POINTS + DONE(37.671910 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97336816e+03 0.00000000e+00 3.7838e-03 1.14 + GE2 -3.97337103e+03 -2.87064820e-03 1.8565e-03 1.01 + GE3 -3.97337294e+03 -1.90703465e-03 7.1502e-04 1.01 + GE4 -3.97337320e+03 -2.59382801e-04 1.5206e-04 1.01 + GE5 -3.97337320e+03 -2.23874629e-06 7.9003e-05 1.01 + GE6 -3.97337320e+03 -2.22561792e-06 1.8009e-05 1.01 + GE7 -3.97337320e+03 -4.85962365e-08 4.3867e-06 1.01 + GE8 -3.97337320e+03 -3.30548762e-09 2.0779e-06 1.01 + GE9 -3.97337320e+03 -1.24129800e-09 4.7319e-07 1.02 + GE10 -3.97337320e+03 -2.16550429e-11 4.9039e-08 1.03 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 49.9284903173 -2.8295308530 0.8108634248 + -2.8295308530 49.5393679099 -2.8295308530 + 0.8108634248 -2.8295308530 49.9284903173 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 49.798783 kbar + ETOT DIFF (eV) : -0.755271 + LARGEST GRAD (eV/Angstrom) : 0.504075 + DONE(50.815760 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 4 (CELL_CHANGE# 4 IONS_CHANGE# 1) + ================================================================ + DONE(50.946569 SEC) : LOCAL POTENTIAL + DONE(50.993732 SEC) : SYMMETRY + DONE(50.994067 SEC) : INIT K-POINTS + DONE(51.426061 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97343529e+03 0.00000000e+00 3.7713e-03 1.09 + GE2 -3.97344023e+03 -4.94164119e-03 2.0362e-03 0.97 + GE3 -3.97344163e+03 -1.40201948e-03 6.6948e-04 0.97 + GE4 -3.97344179e+03 -1.54758350e-04 2.3858e-04 0.97 + GE5 -3.97344180e+03 -1.01975067e-05 1.1662e-04 0.97 + GE6 -3.97344180e+03 -4.33623828e-06 2.0916e-05 0.97 + GE7 -3.97344180e+03 -6.17137788e-08 4.5358e-06 0.98 + GE8 -3.97344180e+03 -1.87857497e-09 2.2446e-06 0.97 + GE9 -3.97344180e+03 -1.79195480e-09 4.3209e-07 0.97 + GE10 -3.97344180e+03 -2.55220149e-11 5.0113e-08 0.98 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 3.0228132326 -3.1321363497 1.2012065071 + -3.1321363497 2.8583317076 -3.1321363497 + 1.2012065071 -3.1321363497 3.0228132326 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 2.967986 kbar + ETOT DIFF (eV) : -0.068602 + LARGEST GRAD (eV/Angstrom) : 0.355134 + DONE(64.085155 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 5 (CELL_CHANGE# 5 IONS_CHANGE# 1) + ================================================================ + DONE(64.216001 SEC) : LOCAL POTENTIAL + DONE(64.263150 SEC) : SYMMETRY + DONE(64.263481 SEC) : INIT K-POINTS + DONE(64.693102 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97330763e+03 0.00000000e+00 2.4476e-03 1.00 + GE2 -3.97330943e+03 -1.80024443e-03 1.7486e-03 0.90 + GE3 -3.97331015e+03 -7.21989908e-04 3.3094e-04 0.89 + GE4 -3.97331015e+03 -1.86158350e-07 1.1136e-04 0.88 + GE5 -3.97331016e+03 -1.59117543e-06 4.2575e-05 0.88 + GE6 -3.97331016e+03 -1.24518585e-06 1.4464e-05 0.88 + GE7 -3.97331016e+03 -3.16751406e-08 2.4687e-06 0.89 + GE8 -3.97331016e+03 -2.88476108e-10 8.7201e-07 0.89 + GE9 -3.97331016e+03 -2.16550429e-10 2.9853e-07 0.88 + GE10 -3.97331016e+03 -2.24284373e-11 3.6287e-08 0.89 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -71.2017297916 -3.5419364235 1.6494034746 + -3.5419364235 -70.8422711700 -3.5419364235 + 1.6494034746 -3.5419364235 -71.2017297916 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -71.081910 kbar + ETOT DIFF (eV) : 0.131647 + LARGEST GRAD (eV/Angstrom) : 0.401872 + DONE(76.412162 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 6 (CELL_CHANGE# 6 IONS_CHANGE# 1) + ================================================================ + DONE(76.543398 SEC) : LOCAL POTENTIAL + DONE(76.590605 SEC) : SYMMETRY + DONE(76.590932 SEC) : INIT K-POINTS + DONE(77.022392 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97341029e+03 0.00000000e+00 5.7818e-03 1.05 + GE2 -3.97342058e+03 -1.02931316e-02 4.0270e-03 0.93 + GE3 -3.97342445e+03 -3.86875872e-03 8.0199e-04 0.92 + GE4 -3.97342445e+03 -2.39733854e-06 2.9549e-04 0.92 + GE5 -3.97342446e+03 -1.13283686e-05 1.0145e-04 0.92 + GE6 -3.97342447e+03 -7.98647109e-06 3.3051e-05 0.93 + GE7 -3.97342447e+03 -1.66501758e-07 6.5690e-06 0.92 + GE8 -3.97342447e+03 -1.50193191e-09 1.9373e-06 0.92 + GE9 -3.97342447e+03 -1.48414384e-09 7.9060e-07 0.93 + GE10 -3.97342447e+03 -1.34570624e-10 8.9520e-08 0.94 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -42.2886701629 -3.2114568117 1.4621130755 + -3.2114568117 -40.3358125088 -3.2114568117 + 1.4621130755 -3.2114568117 -42.2886701629 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -41.637718 kbar + ETOT DIFF (eV) : -0.114316 + LARGEST GRAD (eV/Angstrom) : 0.313150 + DONE(89.176245 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 7 (CELL_CHANGE# 7 IONS_CHANGE# 1) + ================================================================ + DONE(89.307273 SEC) : LOCAL POTENTIAL + DONE(89.354462 SEC) : SYMMETRY + DONE(89.354797 SEC) : INIT K-POINTS + DONE(89.786635 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97347992e+03 0.00000000e+00 2.4598e-04 1.09 + GE2 -3.97347992e+03 -1.66667265e-06 1.0845e-04 0.97 + GE3 -3.97347993e+03 -4.31620582e-06 6.6424e-05 0.97 + GE4 -3.97347993e+03 -1.44768525e-06 8.4755e-06 0.97 + GE5 -3.97347993e+03 -9.70919318e-09 3.8901e-06 0.97 + GE6 -3.97347993e+03 -4.97988648e-09 1.4400e-06 0.97 + GE7 -3.97347993e+03 -3.61175180e-10 2.6610e-07 0.97 + GE8 -3.97347993e+03 3.09357756e-12 2.7771e-08 0.99 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -1.9095130072 -2.8401978110 1.2522569284 + -2.8401978110 2.4306578612 -2.8401978110 + 1.2522569284 -2.8401978110 -1.9095130072 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.462789 kbar + ETOT DIFF (eV) : -0.055456 + LARGEST GRAD (eV/Angstrom) : 0.190595 + DONE(100.466270 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 8 (CELL_CHANGE# 8 IONS_CHANGE# 1) + ================================================================ + DONE(100.597289 SEC) : LOCAL POTENTIAL + DONE(100.644494 SEC) : SYMMETRY + DONE(100.644828 SEC) : INIT K-POINTS + DONE(101.076171 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97347978e+03 0.00000000e+00 1.4317e-03 1.10 + GE2 -3.97348001e+03 -2.34423513e-04 8.4115e-04 0.97 + GE3 -3.97348021e+03 -2.02036103e-04 2.1343e-04 0.97 + GE4 -3.97348022e+03 -1.26901568e-06 4.5885e-05 0.98 + GE5 -3.97348022e+03 -3.96684037e-07 2.8278e-05 0.98 + GE6 -3.97348022e+03 -2.48592932e-07 7.4710e-06 0.98 + GE7 -3.97348022e+03 -8.31166951e-09 1.5675e-06 0.98 + GE8 -3.97348022e+03 -1.31477046e-10 5.4077e-07 0.98 + GE9 -3.97348022e+03 -1.02861454e-10 1.4925e-07 0.98 + GE10 -3.97348022e+03 -4.64036634e-12 2.8928e-08 0.99 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 1.7261094229 -2.8127158947 1.2357006805 + -2.8127158947 6.2901787065 -2.8127158947 + 1.2357006805 -2.8127158947 1.7261094229 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 3.247466 kbar + ETOT DIFF (eV) : -0.000287 + LARGEST GRAD (eV/Angstrom) : 0.179577 + DONE(113.792166 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 9 (CELL_CHANGE# 9 IONS_CHANGE# 1) + ================================================================ + DONE(113.923044 SEC) : LOCAL POTENTIAL + DONE(113.970336 SEC) : SYMMETRY + DONE(113.970679 SEC) : INIT K-POINTS + DONE(114.400887 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97348491e+03 0.00000000e+00 6.6950e-04 1.12 + GE2 -3.97348501e+03 -1.00851598e-04 2.9629e-04 0.97 + GE3 -3.97348504e+03 -3.63664103e-05 1.2649e-04 0.97 + GE4 -3.97348505e+03 -3.03124197e-06 2.4848e-05 0.98 + GE5 -3.97348505e+03 -1.82760055e-07 2.0927e-05 0.97 + GE6 -3.97348505e+03 -1.18852156e-07 3.7972e-06 0.97 + GE7 -3.97348505e+03 -8.55374196e-10 1.0454e-06 0.97 + GE8 -3.97348505e+03 -1.36117413e-10 5.8045e-07 0.97 + GE9 -3.97348505e+03 -9.04871437e-11 1.2806e-07 0.97 + GE10 -3.97348505e+03 3.86697195e-12 1.5805e-08 0.98 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 1.0341982645 -2.1522500742 0.8820610428 + -2.1522500742 5.5343632610 -2.1522500742 + 0.8820610428 -2.1522500742 1.0341982645 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 2.534253 kbar + ETOT DIFF (eV) : -0.004832 + LARGEST GRAD (eV/Angstrom) : 0.141205 + DONE(127.106044 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 10 (CELL_CHANGE# 10 IONS_CHANGE# 1) + ================================================================ + DONE(127.237263 SEC) : LOCAL POTENTIAL + DONE(127.284453 SEC) : SYMMETRY + DONE(127.284779 SEC) : INIT K-POINTS + DONE(127.718046 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97349125e+03 0.00000000e+00 1.3530e-03 1.10 + GE2 -3.97349159e+03 -3.36096113e-04 5.1408e-04 0.98 + GE3 -3.97349171e+03 -1.20370334e-04 2.8051e-04 0.98 + GE4 -3.97349173e+03 -1.77016565e-05 4.8900e-05 0.98 + GE5 -3.97349173e+03 -7.34083527e-07 4.2040e-05 0.98 + GE6 -3.97349173e+03 -4.60356050e-07 8.1810e-06 0.98 + GE7 -3.97349173e+03 -3.38824082e-09 2.2604e-06 0.98 + GE8 -3.97349173e+03 -8.37586125e-10 1.2330e-06 0.98 + GE9 -3.97349173e+03 -4.98065987e-10 2.5938e-07 0.98 + GE10 -3.97349173e+03 -7.73394390e-13 3.0770e-08 0.99 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -0.8256217129 -0.2096553229 -0.3206264897 + -0.2096553229 3.5320288577 -0.2096553229 + -0.3206264897 -0.2096553229 -0.8256217129 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.626928 kbar + ETOT DIFF (eV) : -0.006681 + LARGEST GRAD (eV/Angstrom) : 0.076915 + DONE(140.450995 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 11 (CELL_CHANGE# 11 IONS_CHANGE# 1) + ================================================================ + DONE(140.581593 SEC) : LOCAL POTENTIAL + DONE(140.628706 SEC) : SYMMETRY + DONE(140.629008 SEC) : INIT K-POINTS + DONE(141.060163 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97349221e+03 0.00000000e+00 1.9113e-03 1.09 + GE2 -3.97349261e+03 -4.03267015e-04 7.4090e-04 0.97 + GE3 -3.97349289e+03 -2.79082321e-04 4.4232e-04 0.97 + GE4 -3.97349292e+03 -3.17160393e-05 7.0814e-05 0.97 + GE5 -3.97349292e+03 -1.94666307e-06 6.1686e-05 0.97 + GE6 -3.97349292e+03 -1.12052628e-06 1.2776e-05 0.97 + GE7 -3.97349292e+03 -3.62412611e-09 3.3019e-06 0.98 + GE8 -3.97349292e+03 -4.35962418e-09 1.7646e-06 0.97 + GE9 -3.97349292e+03 -9.34260423e-10 3.1549e-07 0.97 + GE10 -3.97349292e+03 -2.32018317e-12 3.6930e-08 0.98 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -0.8574467991 -0.0062501721 -0.1009096222 + -0.0062501721 1.9326643704 -0.0062501721 + -0.1009096222 -0.0062501721 -0.8574467991 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.072590 kbar + ETOT DIFF (eV) : -0.001194 + LARGEST GRAD (eV/Angstrom) : 0.031172 + DONE(153.734185 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 12 (CELL_CHANGE# 12 IONS_CHANGE# 1) + ================================================================ + DONE(153.865010 SEC) : LOCAL POTENTIAL + DONE(153.912190 SEC) : SYMMETRY + DONE(153.912533 SEC) : INIT K-POINTS + DONE(154.346162 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97349319e+03 0.00000000e+00 1.3195e-04 1.10 + GE2 -3.97349320e+03 -2.66421916e-06 5.1028e-05 0.97 + GE3 -3.97349320e+03 -1.22430420e-06 2.6369e-05 0.98 + GE4 -3.97349320e+03 -2.19319955e-07 7.0463e-06 0.98 + GE5 -3.97349320e+03 -8.75791808e-09 4.0342e-06 0.97 + GE6 -3.97349320e+03 -4.71925257e-09 9.0737e-07 0.98 + GE7 -3.97349320e+03 -1.23743102e-10 2.5635e-07 0.98 + GE8 -3.97349320e+03 2.32018317e-12 4.0685e-08 0.99 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -0.8541266366 0.1391007668 0.0586317893 + 0.1391007668 0.7585061531 0.1391007668 + 0.0586317893 0.1391007668 -0.8541266366 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.316582 kbar + ETOT DIFF (eV) : -0.000275 + LARGEST GRAD (eV/Angstrom) : 0.028344 + DONE(165.101390 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 13 (CELL_CHANGE# 13 IONS_CHANGE# 1) + ================================================================ + DONE(165.232408 SEC) : LOCAL POTENTIAL + DONE(165.279624 SEC) : SYMMETRY + DONE(165.280018 SEC) : INIT K-POINTS + DONE(165.712185 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97349329e+03 0.00000000e+00 3.8118e-04 1.09 + GE2 -3.97349332e+03 -2.61459709e-05 1.3147e-04 0.97 + GE3 -3.97349332e+03 -6.45346420e-06 8.0446e-05 0.97 + GE4 -3.97349333e+03 -1.60900759e-06 1.9027e-05 0.97 + GE5 -3.97349333e+03 -5.59759658e-08 1.1858e-05 0.97 + GE6 -3.97349333e+03 -3.27068488e-08 3.3438e-06 0.97 + GE7 -3.97349333e+03 -1.92575203e-09 8.5571e-07 0.97 + GE8 -3.97349333e+03 -3.48027476e-11 1.7550e-07 0.97 + GE9 -3.97349333e+03 4.64036634e-12 9.4817e-08 0.98 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -0.2398806169 0.0676275678 0.0923239630 + 0.0676275678 0.4866569715 0.0676275678 + 0.0923239630 0.0676275678 -0.2398806169 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.002299 kbar + ETOT DIFF (eV) : -0.000129 + LARGEST GRAD (eV/Angstrom) : 0.018130 + + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Geometry relaxation thresholds are reached within 12 steps. + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + TIME STATISTICS +-------------------------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +-------------------------------------------------------------------- + total 177.40 135 1.31 100.00 + Driver atomic_world 177.40 1 177.40 100.00 + Charge atomic_rho 3.60 26 0.14 2.03 + Relax_Driver relax_driver 176.31 1 176.31 99.39 + ESolver_KS runner 142.03 13 10.93 80.06 + ESolver_KS_LCAO before_scf 7.63 13 0.59 4.30 + Charge set_rho_core 1.86 13 0.14 1.05 + Potential cal_veff 1.88 140 0.01 1.06 + XC_Functional v_xc 1.96 166 0.01 1.11 + Symmetry_rho begin 2.31 140 0.02 1.30 + Symmetry rhog_symmetry 1.85 140 0.01 1.04 + HSolverLCAO solve 127.91 127 1.01 72.10 + HamiltLCAO updateHk 62.72 1016 0.06 35.36 + OperatorLCAO init 62.72 5080 0.01 35.35 + Veff contributeHR 61.13 127 0.48 34.46 + Gint cal_gint_vl 61.13 127 0.48 34.46 + Gint hr_gint_to_hR 3.18 127 0.03 1.79 + HSolverLCAO hamiltSolvePsiK 11.61 1016 0.01 6.55 + DiagoElpa elpa_solve 10.12 1016 0.01 5.71 + LCAO_domain dm2rho 52.57 127 0.41 29.64 + Gint cal_gint_rho 51.89 127 0.41 29.25 + Gint dm_2d_to_gint 2.37 140 0.02 1.33 + ESolver_KS_LCAO after_scf 1.86 13 0.14 1.05 + ESolver_KS_LCAO cal_force 34.25 13 2.63 19.31 + Force_Stress_LCAO getForceStress 34.25 13 2.63 19.31 + Forces cal_force_cc 2.27 13 0.17 1.28 + Forces cal_force_scc 2.34 13 0.18 1.32 + Stress stress_loc 7.03 13 0.54 3.96 + Stress stress_cc 9.11 13 0.70 5.14 + Gint cal_gint_fvl 11.21 13 0.86 6.32 + Charge_Extra extrapolate_charge 1.81 12 0.15 1.02 +-------------------------------------------------------------------- + + + START Time : Fri Jun 26 15:00:12 2026 + FINISH Time : Fri Jun 26 15:03:10 2026 + TOTAL Time : 178 + SEE INFORMATION IN : OUT.CaOMgO/ diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/14/str.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/14/str.out new file mode 100644 index 00000000000..5232c249ad0 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/14/str.out @@ -0,0 +1,14 @@ +4.194000 0.000000 0.000000 +0.000000 4.194000 0.000000 +0.000000 0.000000 4.194000 +-1.000000 -0.500000 -0.500000 +-0.500000 -0.500000 -1.000000 +0.500000 -1.000000 0.500000 +-1.000000 -2.000000 -1.000000 Mg +-0.500000 -0.500000 -0.500000 O +-1.000000 -1.000000 -1.000000 Mg +-0.000000 -0.500000 -0.000000 O +-0.500000 -1.000000 -0.500000 Ca +-1.000000 -1.500000 -1.000000 O +-0.000000 -1.000000 0.000000 Ca +-0.500000 -1.500000 -0.500000 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/14/str_relax.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/14/str_relax.out new file mode 100644 index 00000000000..6805e7e6f4a --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/14/str_relax.out @@ -0,0 +1,14 @@ +-4.56542988 -2.27974247 -2.2791682 +-2.2791682 -2.27974247 -4.56542988 +2.29686019 -4.60559451 2.29686019 +1 0 0 +0 1 0 +0 0 1 +0.5000109582 0.5000109582 0.4950644043 Ca +0.2499890418 0.2499890418 0.7549355957 Ca +0.0032638742 0.0032638742 0.0061447358 Mg +0.7467361258 0.7467361258 0.2438552642 Mg +0.375 0.375 0.125 O +0.1317827053 0.1317827053 0.3519837874 O +0.875 0.875 0.625 O +0.6182172947 0.6182172947 0.8980162126 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/18/INPUT b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/18/INPUT new file mode 100644 index 00000000000..b2e869024c5 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/18/INPUT @@ -0,0 +1,9 @@ +INPUT_PARAMETERS +suffix CaOMgO +calculation cell-relax +ecutwfc 100 +basis_type lcao +kspacing 0.5 +scf_nmax 100 +pseudo_dir /home/chenshengjun/ABACUS-pot/apns-pseudopotentials-v1 +orbital_dir /home/chenshengjun/ABACUS-pot/apns-orbitals-efficiency-v1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/18/KPT b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/18/KPT new file mode 100644 index 00000000000..dc57e654271 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/18/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +2 2 3 0 0 0 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/18/STRU b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/18/STRU new file mode 100644 index 00000000000..accb3ba566a --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/18/STRU @@ -0,0 +1,40 @@ +ATOMIC_SPECIES +Ca 40.078 Ca.upf +Mg 24.305 Mg.PD04.PBE.UPF +O 15.999 O.upf + +NUMERICAL_ORBITAL +Ca_gga_10au_100Ry_4s2p1d.orb +Mg_gga_9au_100Ry_2s1p.orb +O_gga_6au_100Ry_2s2p1d.orb + +LATTICE_CONSTANT +1.889726 + +LATTICE_VECTORS +-4.194000000 -2.097000000 2.097000000 +-4.194000000 2.097000000 -2.097000000 +4.194000000 -2.097000000 -2.097000000 + +ATOMIC_POSITIONS +Direct + +Ca +0.0 +3 +0.250000000 0.750000000 0.500000000 1 1 1 +0.750000000 0.250000000 0.500000000 1 1 1 +0.500000000 0.500000000 1.000000000 1 1 1 + +Mg +0.0 +1 +1.000000000 1.000000000 1.000000000 1 1 1 + +O +0.0 +4 +0.750000000 0.750000000 1.000000000 1 1 1 +1.000000000 0.500000000 0.500000000 1 1 1 +0.500000000 1.000000000 0.500000000 1 1 1 +0.250000000 0.250000000 1.000000000 1 1 1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/18/energy b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/18/energy new file mode 100644 index 00000000000..a6efa8155b8 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/18/energy @@ -0,0 +1 @@ +-5000.4191590628970516 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/18/log.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/18/log.out new file mode 100644 index 00000000000..c31a8506c52 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/18/log.out @@ -0,0 +1,701 @@ + + ABACUS v3.11.0-beta.4 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: unknown + + Fri Jun 26 14:52:39 2026 + MAKE THE DIR : OUT.CaOMgO/ + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz (x2) + WARNING: some of potential function is set to zero cause of less than 1e-30. + WARNING: some of potential function is set to zero cause of less than 1e-30. + WARNING: some of potential function is set to zero cause of less than 1e-30. + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + Warning: the number of valence electrons in pseudopotential > 2 for Ca: [Ar] 4s2 + Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. + If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + UNIFORM GRID DIM : 64 * 64 * 64 + UNIFORM GRID DIM(BIG): 16 * 16 * 16 + DONE(0.218118 SEC) : SYMMETRY + DONE(0.218228 SEC) : SETUP UNITCELL + DONE(0.356878 SEC) : INIT K-POINTS + ---------------------------------------------------------------- + Cell relaxation calculations + ---------------------------------------------------------------- + SPIN KPOINTS PROCESSES THREADS/PROC THREADS/TOTAL + 1 6 24 1 24 + ---------------------------------------------------------------- + Use Systematically Improvable Atomic bases + ---------------------------------------------------------------- + TOTAL NBASE 102 + ELEMENT ORBITALS NBASE NATOM + Ca 4s2p1d-10au 15 3 + Mg 2s1p-9au 5 1 + O 2s2p1d-6au 13 4 + ---------------------------------------------------------------- + Initial plane wave basis and FFT box + ---------------------------------------------------------------- + DONE(0.364265 SEC) : INIT PLANEWAVE + START CHARGE : ATOMIC + DONE(1.00187 SEC) : CHARGE + DONE(1.03361 SEC) : POTENTIALS + + ================================================================ + RELAX STEP: 1 (CELL_CHANGE# 1 IONS_CHANGE# 1) + ================================================================ + DONE(1.26923 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -4.98333441e+03 0.00000000e+00 1.3415e-01 2.04 + GE2 -4.98797592e+03 -4.64151412e+00 1.3016e-01 1.82 + GE3 -4.99401561e+03 -6.03968277e+00 1.6549e-02 1.83 + GE4 -4.99400541e+03 1.01985359e-02 7.2787e-03 1.83 + GE5 -4.99402160e+03 -1.61862977e-02 3.2761e-03 1.83 + GE6 -4.99402585e+03 -4.25032993e-03 6.0824e-04 1.82 + GE7 -4.99402592e+03 -7.46413475e-05 7.7319e-05 1.84 + GE8 -4.99402592e+03 -9.94089440e-07 3.7154e-05 1.82 + GE9 -4.99402592e+03 -3.04921566e-07 2.9505e-06 1.82 + GE10 -4.99402592e+03 -2.49806388e-09 2.4546e-07 1.85 + GE11 -4.99402592e+03 -6.18715512e-12 2.6850e-08 1.84 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 869.3777128998 -0.0000000000 -0.0000000000 + -0.0000000000 880.6883154922 0.0000000000 + 0.0000000000 0.0000000000 880.6883154922 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 876.918115 kbar + ETOT DIFF (eV) : 0.000000 + LARGEST GRAD (eV/Angstrom) : 2.104182 + DONE(23.926981 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 2 (CELL_CHANGE# 2 IONS_CHANGE# 1) + ================================================================ + DONE(23.988400 SEC) : LOCAL POTENTIAL + DONE(24.035933 SEC) : SYMMETRY + DONE(24.036268 SEC) : INIT K-POINTS + DONE(24.336928 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -4.99722040e+03 0.00000000e+00 4.4066e-03 1.73 + GE2 -4.99722286e+03 -2.45140871e-03 1.6328e-03 1.56 + GE3 -4.99722443e+03 -1.57499762e-03 9.3409e-04 1.57 + GE4 -4.99722481e+03 -3.84256430e-04 9.7411e-05 1.56 + GE5 -4.99722482e+03 -8.88811902e-07 5.9732e-05 1.56 + GE6 -4.99722482e+03 -2.23616238e-06 8.1666e-06 1.56 + GE7 -4.99722482e+03 -1.17153782e-08 1.1588e-06 1.57 + GE8 -4.99722482e+03 -7.42458615e-11 6.6154e-08 1.57 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 509.7092498264 0.0000000000 0.0000000000 + 0.0000000000 523.5190504479 -0.0000000000 + -0.0000000000 -0.0000000000 523.5190504479 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 518.915784 kbar + ETOT DIFF (eV) : -3.198896 + LARGEST GRAD (eV/Angstrom) : 1.481406 + DONE(39.493232 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 3 (CELL_CHANGE# 3 IONS_CHANGE# 1) + ================================================================ + DONE(39.554737 SEC) : LOCAL POTENTIAL + DONE(39.601653 SEC) : SYMMETRY + DONE(39.601963 SEC) : INIT K-POINTS + DONE(39.860582 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -5.00003813e+03 0.00000000e+00 3.2201e-03 1.32 + GE2 -5.00004019e+03 -2.05402964e-03 2.0875e-03 1.19 + GE3 -5.00004188e+03 -1.69749217e-03 4.2921e-04 1.19 + GE4 -5.00004189e+03 -3.11707947e-06 1.0279e-04 1.19 + GE5 -5.00004189e+03 -1.78283339e-06 4.9312e-05 1.19 + GE6 -5.00004189e+03 -1.47514539e-06 1.1135e-05 1.20 + GE7 -5.00004189e+03 -2.13518723e-08 1.2026e-06 1.19 + GE8 -5.00004189e+03 -2.62954093e-11 1.0119e-07 1.19 + GE9 -5.00004189e+03 -3.09357756e-12 8.2188e-09 1.20 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 113.0370197000 0.0000000000 0.0000000000 + 0.0000000000 126.9177501694 0.0000000000 + -0.0000000000 0.0000000000 126.9177501694 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 122.290840 kbar + ETOT DIFF (eV) : -2.817072 + LARGEST GRAD (eV/Angstrom) : 0.725710 + DONE(52.811221 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 4 (CELL_CHANGE# 4 IONS_CHANGE# 1) + ================================================================ + DONE(52.872745 SEC) : LOCAL POTENTIAL + DONE(52.919950 SEC) : SYMMETRY + DONE(52.920270 SEC) : INIT K-POINTS + DONE(53.179218 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -5.00034287e+03 0.00000000e+00 4.2909e-03 1.23 + GE2 -5.00034500e+03 -2.12565164e-03 1.4051e-03 1.08 + GE3 -5.00034619e+03 -1.18926356e-03 9.9410e-04 1.06 + GE4 -5.00034666e+03 -4.67846367e-04 1.3437e-04 1.06 + GE5 -5.00034666e+03 -4.96667690e-07 8.4601e-05 1.08 + GE6 -5.00034666e+03 -4.62857285e-06 1.4286e-05 1.08 + GE7 -5.00034666e+03 -2.63897634e-08 2.0475e-06 1.08 + GE8 -5.00034666e+03 -1.67826583e-10 1.5602e-07 1.10 + GE9 -5.00034666e+03 7.73394390e-13 1.5650e-08 1.10 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 20.0705460819 -0.0000000000 -0.0000000000 + -0.0000000000 32.8766484039 0.0000000000 + 0.0000000000 0.0000000000 32.8766484039 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 28.607948 kbar + ETOT DIFF (eV) : -0.304772 + LARGEST GRAD (eV/Angstrom) : 0.534551 + DONE(65.063377 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 5 (CELL_CHANGE# 5 IONS_CHANGE# 1) + ================================================================ + DONE(65.124816 SEC) : LOCAL POTENTIAL + DONE(65.171984 SEC) : SYMMETRY + DONE(65.172318 SEC) : INIT K-POINTS + DONE(65.407022 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -5.00002046e+03 0.00000000e+00 3.5571e-03 1.01 + GE2 -5.00002394e+03 -3.48170494e-03 3.6582e-03 0.87 + GE3 -5.00002710e+03 -3.15990998e-03 6.4946e-04 0.88 + GE4 -5.00002717e+03 -6.13092517e-05 8.7290e-05 0.87 + GE5 -5.00002717e+03 -6.72750258e-07 5.2058e-05 0.87 + GE6 -5.00002717e+03 -1.52197752e-06 1.4891e-05 0.87 + GE7 -5.00002717e+03 -2.95127299e-08 1.5677e-06 0.88 + GE8 -5.00002717e+03 -7.50192559e-11 1.3987e-07 0.88 + GE9 -5.00002717e+03 -3.09357756e-12 1.1705e-08 0.89 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -100.4479323282 -0.0000000000 -0.0000000000 + 0.0000000000 -89.9205946984 0.0000000000 + -0.0000000000 0.0000000000 -89.9205946984 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -93.429707 kbar + ETOT DIFF (eV) : 0.319494 + LARGEST GRAD (eV/Angstrom) : 0.274822 + DONE(75.222521 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 6 (CELL_CHANGE# 6 IONS_CHANGE# 1) + ================================================================ + DONE(75.283757 SEC) : LOCAL POTENTIAL + DONE(75.330317 SEC) : SYMMETRY + DONE(75.330655 SEC) : INIT K-POINTS + DONE(75.574124 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -5.00018092e+03 0.00000000e+00 6.9815e-03 1.05 + GE2 -5.00019437e+03 -1.34491249e-02 6.3650e-03 0.91 + GE3 -5.00020395e+03 -9.58357122e-03 1.2931e-03 0.91 + GE4 -5.00020417e+03 -2.15110283e-04 2.0416e-04 0.91 + GE5 -5.00020417e+03 -3.93773599e-06 1.1799e-04 0.92 + GE6 -5.00020418e+03 -7.62921161e-06 2.8285e-05 0.91 + GE7 -5.00020418e+03 -1.03516519e-07 3.3330e-06 0.91 + GE8 -5.00020418e+03 -1.75560527e-10 3.1432e-07 0.91 + GE9 -5.00020418e+03 -1.23743102e-11 2.8004e-08 0.92 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -77.5827659107 0.0000000000 0.0000000000 + -0.0000000000 -67.0712873429 -0.0000000000 + 0.0000000000 -0.0000000000 -67.0712873429 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -70.575114 kbar + ETOT DIFF (eV) : -0.177012 + LARGEST GRAD (eV/Angstrom) : 0.293789 + DONE(85.772711 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 7 (CELL_CHANGE# 7 IONS_CHANGE# 1) + ================================================================ + DONE(85.834020 SEC) : LOCAL POTENTIAL + DONE(85.880626 SEC) : SYMMETRY + DONE(85.880903 SEC) : INIT K-POINTS + DONE(86.136141 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -5.00038876e+03 0.00000000e+00 1.0185e-03 1.15 + GE2 -5.00038895e+03 -1.99587433e-04 7.9773e-04 1.01 + GE3 -5.00038915e+03 -1.92646318e-04 1.5748e-04 1.01 + GE4 -5.00038915e+03 -1.07402516e-06 2.8066e-05 1.00 + GE5 -5.00038915e+03 -1.48524979e-07 2.1185e-05 1.00 + GE6 -5.00038915e+03 -2.21694275e-07 3.0432e-06 1.01 + GE7 -5.00038915e+03 -5.49110017e-10 3.5377e-07 1.01 + GE8 -5.00038915e+03 -7.73394390e-13 5.4517e-08 1.01 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -19.6602466575 -0.0000000000 -0.0000000000 + -0.0000000000 -10.7803534340 0.0000000000 + 0.0000000000 0.0000000000 -10.7803534340 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -13.740318 kbar + ETOT DIFF (eV) : -0.184969 + LARGEST GRAD (eV/Angstrom) : 0.334925 + DONE(96.260982 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 8 (CELL_CHANGE# 8 IONS_CHANGE# 1) + ================================================================ + DONE(96.322161 SEC) : LOCAL POTENTIAL + DONE(96.369149 SEC) : SYMMETRY + DONE(96.369439 SEC) : INIT K-POINTS + DONE(96.626049 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -5.00039442e+03 0.00000000e+00 1.7776e-03 1.17 + GE2 -5.00039523e+03 -8.15192986e-04 1.6331e-03 1.02 + GE3 -5.00039591e+03 -6.79404546e-04 3.0719e-04 1.03 + GE4 -5.00039593e+03 -1.38788524e-05 3.3090e-05 1.05 + GE5 -5.00039593e+03 -3.27594396e-08 2.3265e-05 1.02 + GE6 -5.00039593e+03 -2.75646268e-07 4.8094e-06 1.02 + GE7 -5.00039593e+03 -1.89945662e-09 5.0226e-07 1.03 + GE8 -5.00039593e+03 -3.86697195e-12 7.9163e-08 1.04 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -2.4544417920 0.0000000000 0.0000000000 + 0.0000000000 5.6485090374 0.0000000000 + -0.0000000000 0.0000000000 5.6485090374 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 2.947525 kbar + ETOT DIFF (eV) : -0.006778 + LARGEST GRAD (eV/Angstrom) : 0.345720 + DONE(106.961934 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 9 (CELL_CHANGE# 9 IONS_CHANGE# 1) + ================================================================ + DONE(107.023531 SEC) : LOCAL POTENTIAL + DONE(107.070605 SEC) : SYMMETRY + DONE(107.070937 SEC) : INIT K-POINTS + DONE(107.329498 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -5.00040012e+03 0.00000000e+00 7.9280e-04 1.17 + GE2 -5.00040027e+03 -1.43265835e-04 5.3176e-04 1.02 + GE3 -5.00040036e+03 -9.71788984e-05 1.0864e-04 1.02 + GE4 -5.00040036e+03 4.28460492e-08 3.4712e-05 1.03 + GE5 -5.00040037e+03 -2.06630099e-07 1.2644e-05 1.03 + GE6 -5.00040037e+03 -9.92442883e-08 3.4232e-06 1.03 + GE7 -5.00040037e+03 -2.05181532e-09 3.1971e-07 1.03 + GE8 -5.00040037e+03 -1.54678878e-12 3.6034e-08 1.03 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -1.5180029340 0.0000000000 0.0000000000 + -0.0000000000 5.1027756929 0.0000000000 + 0.0000000000 0.0000000000 5.1027756929 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 2.895849 kbar + ETOT DIFF (eV) : -0.004438 + LARGEST GRAD (eV/Angstrom) : 0.314323 + DONE(117.647025 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 10 (CELL_CHANGE# 10 IONS_CHANGE# 1) + ================================================================ + DONE(117.708573 SEC) : LOCAL POTENTIAL + DONE(117.755629 SEC) : SYMMETRY + DONE(117.755964 SEC) : INIT K-POINTS + DONE(118.011801 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -5.00041039e+03 0.00000000e+00 1.0981e-03 1.18 + GE2 -5.00041070e+03 -3.07451670e-04 3.9755e-04 1.03 + GE3 -5.00041073e+03 -3.17830988e-05 2.5677e-04 1.03 + GE4 -5.00041075e+03 -2.52114731e-05 7.6920e-05 1.03 + GE5 -5.00041076e+03 -1.52377256e-06 7.0659e-06 1.03 + GE6 -5.00041076e+03 -9.46634734e-09 6.6372e-06 1.03 + GE7 -5.00041076e+03 -1.81987434e-08 4.3976e-07 1.03 + GE8 -5.00041076e+03 -2.47486205e-11 5.1609e-08 1.04 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 1.7081318264 -0.0000000000 0.0000000000 + 0.0000000000 3.4699889382 0.0000000000 + 0.0000000000 0.0000000000 3.4699889382 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 2.882703 kbar + ETOT DIFF (eV) : -0.010391 + LARGEST GRAD (eV/Angstrom) : 0.216405 + DONE(128.363976 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 11 (CELL_CHANGE# 11 IONS_CHANGE# 1) + ================================================================ + DONE(128.425375 SEC) : LOCAL POTENTIAL + DONE(128.472487 SEC) : SYMMETRY + DONE(128.472808 SEC) : INIT K-POINTS + DONE(128.729190 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -5.00041205e+03 0.00000000e+00 1.3262e-03 1.17 + GE2 -5.00041247e+03 -4.22350595e-04 4.4981e-04 1.02 + GE3 -5.00041250e+03 -3.56971086e-05 3.0065e-04 1.03 + GE4 -5.00041254e+03 -3.50392879e-05 9.2182e-05 1.03 + GE5 -5.00041254e+03 -2.31745386e-06 6.6735e-06 1.03 + GE6 -5.00041254e+03 -1.04330903e-09 7.7245e-07 1.03 + GE7 -5.00041254e+03 -5.33642129e-11 1.4070e-07 1.02 + GE8 -5.00041254e+03 7.73394390e-13 9.4119e-08 1.03 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -0.8387193941 -0.0000000000 0.0000000000 + -0.0000000000 1.1616461606 -0.0000000000 + 0.0000000000 -0.0000000000 1.1616461606 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.494858 kbar + ETOT DIFF (eV) : -0.001785 + LARGEST GRAD (eV/Angstrom) : 0.192889 + DONE(139.060379 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 12 (CELL_CHANGE# 12 IONS_CHANGE# 1) + ================================================================ + DONE(139.121684 SEC) : LOCAL POTENTIAL + DONE(139.168563 SEC) : SYMMETRY + DONE(139.168845 SEC) : INIT K-POINTS + DONE(139.428322 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -5.00041483e+03 0.00000000e+00 7.2718e-04 1.16 + GE2 -5.00041497e+03 -1.32763862e-04 3.3966e-04 1.01 + GE3 -5.00041501e+03 -4.03153651e-05 1.7457e-04 1.01 + GE4 -5.00041502e+03 -1.00313491e-05 4.5234e-05 1.02 + GE5 -5.00041502e+03 -4.25436520e-07 3.5509e-06 1.01 + GE6 -5.00041502e+03 1.14462370e-10 1.6644e-06 1.02 + GE7 -5.00041502e+03 -1.49651815e-09 3.3307e-07 1.02 + GE8 -5.00041502e+03 -1.23743102e-11 2.8876e-08 1.03 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -8.1987172018 0.0000000000 0.0000000000 + 0.0000000000 -5.6401055174 -0.0000000000 + 0.0000000000 -0.0000000000 -5.6401055174 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -6.492976 kbar + ETOT DIFF (eV) : -0.002476 + LARGEST GRAD (eV/Angstrom) : 0.123565 + DONE(149.671028 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 13 (CELL_CHANGE# 13 IONS_CHANGE# 1) + ================================================================ + DONE(149.732591 SEC) : LOCAL POTENTIAL + DONE(149.779498 SEC) : SYMMETRY + DONE(149.779818 SEC) : INIT K-POINTS + DONE(150.037042 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -5.00041645e+03 0.00000000e+00 8.2772e-04 1.17 + GE2 -5.00041661e+03 -1.53999719e-04 4.4723e-04 1.02 + GE3 -5.00041669e+03 -7.75659183e-05 1.6270e-04 1.02 + GE4 -5.00041669e+03 -7.03348215e-06 4.5021e-05 1.03 + GE5 -5.00041669e+03 -3.92701829e-07 4.7852e-06 1.02 + GE6 -5.00041669e+03 -1.09203288e-09 3.7998e-06 1.04 + GE7 -5.00041669e+03 -6.93580089e-09 3.1785e-07 1.02 + GE8 -5.00041669e+03 3.09357756e-12 3.5634e-08 1.03 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -5.6205458396 0.0000000000 0.0000000000 + 0.0000000000 -3.7036211021 -0.0000000000 + 0.0000000000 -0.0000000000 -3.7036211021 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -4.342596 kbar + ETOT DIFF (eV) : -0.001677 + LARGEST GRAD (eV/Angstrom) : 0.102241 + DONE(160.324012 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 14 (CELL_CHANGE# 14 IONS_CHANGE# 1) + ================================================================ + DONE(160.385358 SEC) : LOCAL POTENTIAL + DONE(160.431793 SEC) : SYMMETRY + DONE(160.432118 SEC) : INIT K-POINTS + DONE(160.688665 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -5.00041832e+03 0.00000000e+00 1.8841e-04 1.17 + GE2 -5.00041833e+03 -1.04524314e-05 5.2864e-05 1.02 + GE3 -5.00041833e+03 7.14693756e-09 2.5947e-05 1.03 + GE4 -5.00041833e+03 -2.61408077e-07 2.0196e-05 1.38 + GE5 -5.00041833e+03 -1.40496372e-07 1.3885e-06 2.87 + GE6 -5.00041833e+03 -4.35421042e-10 1.2006e-06 1.39 + GE7 -5.00041833e+03 -6.27222851e-10 8.0220e-08 1.05 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -1.4491996180 -0.0000000000 -0.0000000000 + 0.0000000000 -0.6332668628 -0.0000000000 + -0.0000000000 -0.0000000000 -0.6332668628 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.905244 kbar + ETOT DIFF (eV) : -0.001640 + LARGEST GRAD (eV/Angstrom) : 0.067737 + DONE(172.549442 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 15 (CELL_CHANGE# 15 IONS_CHANGE# 1) + ================================================================ + DONE(172.610867 SEC) : LOCAL POTENTIAL + DONE(172.657846 SEC) : SYMMETRY + DONE(172.658174 SEC) : INIT K-POINTS + DONE(172.915425 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -5.00041838e+03 0.00000000e+00 4.5464e-04 1.19 + GE2 -5.00041844e+03 -5.97895704e-05 1.2598e-04 1.02 + GE3 -5.00041844e+03 8.95080264e-08 6.0085e-05 1.02 + GE4 -5.00041844e+03 -1.83426644e-06 4.3014e-05 1.02 + GE5 -5.00041845e+03 -8.54848287e-07 4.2948e-06 1.02 + GE6 -5.00041845e+03 -9.31089506e-09 2.8678e-06 1.03 + GE7 -5.00041845e+03 -3.39365458e-09 1.9257e-07 1.03 + GE8 -5.00041845e+03 7.73394390e-13 2.7618e-08 1.04 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -1.2346871649 0.0000000000 0.0000000000 + -0.0000000000 -0.5592149967 0.0000000000 + -0.0000000000 0.0000000000 -0.5592149967 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.784372 kbar + ETOT DIFF (eV) : -0.000112 + LARGEST GRAD (eV/Angstrom) : 0.063341 + DONE(183.241055 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 16 (CELL_CHANGE# 16 IONS_CHANGE# 1) + ================================================================ + DONE(183.302605 SEC) : LOCAL POTENTIAL + DONE(183.349785 SEC) : SYMMETRY + DONE(183.350111 SEC) : INIT K-POINTS + DONE(183.606604 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -5.00041872e+03 0.00000000e+00 1.2790e-04 1.17 + GE2 -5.00041872e+03 -4.69254339e-06 4.4792e-05 1.02 + GE3 -5.00041872e+03 -3.14137333e-07 2.8997e-05 1.02 + GE4 -5.00041872e+03 -3.35143498e-07 1.0257e-05 1.02 + GE5 -5.00041872e+03 -2.88476108e-08 7.9400e-07 1.02 + GE6 -5.00041872e+03 -2.55220149e-11 6.8120e-07 1.02 + GE7 -5.00041872e+03 -2.14230246e-10 5.4019e-08 1.03 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -0.5841142657 -0.0000000000 -0.0000000000 + 0.0000000000 -0.3370630795 0.0000000000 + -0.0000000000 0.0000000000 -0.3370630795 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.419413 kbar + ETOT DIFF (eV) : -0.000279 + LARGEST GRAD (eV/Angstrom) : 0.050152 + DONE(193.164536 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 17 (CELL_CHANGE# 17 IONS_CHANGE# 1) + ================================================================ + DONE(193.226077 SEC) : LOCAL POTENTIAL + DONE(193.273120 SEC) : SYMMETRY + DONE(193.273444 SEC) : INIT K-POINTS + DONE(193.529554 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -5.00041880e+03 0.00000000e+00 1.2494e-04 1.17 + GE2 -5.00041880e+03 -4.23682075e-06 4.4690e-05 1.03 + GE3 -5.00041881e+03 -3.70936191e-07 2.9129e-05 1.03 + GE4 -5.00041881e+03 -3.28631518e-07 9.3108e-06 1.03 + GE5 -5.00041881e+03 -2.29899216e-08 6.7563e-07 1.03 + GE6 -5.00041881e+03 1.00541271e-11 4.0506e-07 1.03 + GE7 -5.00041881e+03 -8.04330166e-11 5.2498e-08 1.04 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -0.3453867206 0.0000000000 -0.0000000000 + 0.0000000000 -0.1630000549 -0.0000000000 + -0.0000000000 -0.0000000000 -0.1630000549 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.223796 kbar + ETOT DIFF (eV) : -0.000081 + LARGEST GRAD (eV/Angstrom) : 0.045356 + DONE(202.843344 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 18 (CELL_CHANGE# 18 IONS_CHANGE# 1) + ================================================================ + DONE(202.905030 SEC) : LOCAL POTENTIAL + DONE(202.952015 SEC) : SYMMETRY + DONE(202.952345 SEC) : INIT K-POINTS + DONE(203.209148 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -5.00041896e+03 0.00000000e+00 1.3508e-04 1.17 + GE2 -5.00041897e+03 -5.64922220e-06 4.5849e-05 1.02 + GE3 -5.00041897e+03 -2.65807145e-07 2.9065e-05 1.02 + GE4 -5.00041897e+03 -3.66868136e-07 1.1612e-05 1.02 + GE5 -5.00041897e+03 -4.10827100e-08 1.3703e-06 1.02 + GE6 -5.00041897e+03 -9.11058592e-10 9.0923e-07 1.02 + GE7 -5.00041897e+03 -3.31786193e-10 5.8073e-08 1.04 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 0.3796152096 0.0000000000 0.0000000000 + -0.0000000000 0.3593417368 -0.0000000000 + 0.0000000000 -0.0000000000 0.3593417368 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.366100 kbar + ETOT DIFF (eV) : -0.000164 + LARGEST GRAD (eV/Angstrom) : 0.030825 + DONE(212.464663 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 19 (CELL_CHANGE# 19 IONS_CHANGE# 1) + ================================================================ + DONE(212.525878 SEC) : LOCAL POTENTIAL + DONE(212.572705 SEC) : SYMMETRY + DONE(212.572979 SEC) : INIT K-POINTS + DONE(212.832683 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -5.00041901e+03 0.00000000e+00 1.4125e-04 1.18 + GE2 -5.00041902e+03 -6.02478020e-06 4.0674e-05 1.03 + GE3 -5.00041902e+03 -2.41995105e-08 2.0946e-05 1.03 + GE4 -5.00041902e+03 -2.41050017e-07 1.2925e-05 1.03 + GE5 -5.00041902e+03 -7.72999959e-08 1.5084e-06 1.02 + GE6 -5.00041902e+03 -1.24903194e-09 8.8480e-07 1.02 + GE7 -5.00041902e+03 -3.15544911e-10 6.0131e-08 1.05 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -0.0008812679 -0.0000000000 -0.0000000000 + 0.0000000000 -0.0008134414 -0.0000000000 + -0.0000000000 -0.0000000000 -0.0008134414 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.000836 kbar + ETOT DIFF (eV) : -0.000049 + LARGEST GRAD (eV/Angstrom) : 0.026239 + DONE(222.150945 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 20 (CELL_CHANGE# 20 IONS_CHANGE# 1) + ================================================================ + DONE(222.212353 SEC) : LOCAL POTENTIAL + DONE(222.259721 SEC) : SYMMETRY + DONE(222.260048 SEC) : INIT K-POINTS + DONE(222.520525 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -5.00041909e+03 0.00000000e+00 1.2163e-04 1.16 + GE2 -5.00041910e+03 -3.86796808e-06 5.5162e-05 1.01 + GE3 -5.00041910e+03 -1.01769808e-06 2.9718e-05 1.01 + GE4 -5.00041910e+03 -3.02197671e-07 7.7929e-06 1.01 + GE5 -5.00041910e+03 -1.29984395e-08 7.5123e-07 1.01 + GE6 -5.00041910e+03 -3.71229307e-11 6.3374e-07 1.02 + GE7 -5.00041910e+03 -1.97215570e-10 5.0048e-08 1.03 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -1.0383811367 -0.0000000000 0.0000000000 + 0.0000000000 -0.9871651538 0.0000000000 + -0.0000000000 0.0000000000 -0.9871651538 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -1.004237 kbar + ETOT DIFF (eV) : -0.000078 + LARGEST GRAD (eV/Angstrom) : 0.013710 + DONE(231.742228 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 21 (CELL_CHANGE# 21 IONS_CHANGE# 1) + ================================================================ + DONE(231.803523 SEC) : LOCAL POTENTIAL + DONE(231.850419 SEC) : SYMMETRY + DONE(231.850697 SEC) : INIT K-POINTS + DONE(232.106871 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -5.00041912e+03 0.00000000e+00 1.4544e-04 1.17 + GE2 -5.00041913e+03 -5.01594367e-06 7.4093e-05 1.02 + GE3 -5.00041913e+03 -2.08255001e-06 3.1308e-05 1.02 + GE4 -5.00041913e+03 -2.89896060e-07 8.3835e-06 1.02 + GE5 -5.00041913e+03 -1.39705963e-08 6.7124e-07 1.02 + GE6 -5.00041913e+03 -2.70688037e-11 8.0185e-08 1.03 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -0.6598717275 0.0000000000 0.0000000000 + 0.0000000000 -0.6496233563 0.0000000000 + 0.0000000000 0.0000000000 -0.6496233563 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.653039 kbar + ETOT DIFF (eV) : -0.000035 + LARGEST GRAD (eV/Angstrom) : 0.009934 + DONE(240.346498 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 22 (CELL_CHANGE# 22 IONS_CHANGE# 1) + ================================================================ + DONE(240.408511 SEC) : LOCAL POTENTIAL + DONE(240.455571 SEC) : SYMMETRY + DONE(240.455908 SEC) : INIT K-POINTS + DONE(240.712554 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -5.00041916e+03 0.00000000e+00 6.2293e-05 1.17 + GE2 -5.00041916e+03 -1.19301576e-06 1.7944e-05 1.02 + GE3 -5.00041916e+03 -3.63186006e-09 8.9359e-06 1.03 + GE4 -5.00041916e+03 -4.65892781e-08 5.6056e-06 1.02 + GE5 -5.00041916e+03 -1.58066345e-08 6.7735e-07 1.02 + GE6 -5.00041916e+03 -2.52899966e-10 3.8851e-07 1.02 + GE7 -5.00041916e+03 -6.41917344e-11 2.6578e-08 1.03 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 0.1677713722 -0.0000000000 -0.0000000000 + -0.0000000000 0.0854969839 -0.0000000000 + 0.0000000000 -0.0000000000 0.0854969839 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.112922 kbar + ETOT DIFF (eV) : -0.000027 + LARGEST GRAD (eV/Angstrom) : 0.001639 + + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Geometry relaxation thresholds are reached within 21 steps. + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + TIME STATISTICS +------------------------------------------------------------------ + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +------------------------------------------------------------------ + total 249.99 225 1.11 100.00 + Driver atomic_world 249.99 1 249.99 100.00 + Charge atomic_rho 2.69 44 0.06 1.08 + Relax_Driver relax_driver 248.95 1 248.95 99.59 + ESolver_KS runner 206.45 22 9.38 82.58 + ESolver_KS_LCAO before_scf 7.91 22 0.36 3.16 + Potential cal_veff 2.87 196 0.01 1.15 + PotXC cal_veff 2.57 196 0.01 1.03 + XC_Functional v_xc 3.08 240 0.01 1.23 + HSolverLCAO solve 191.13 174 1.10 76.46 + HamiltLCAO updateHk 95.49 1044 0.09 38.20 + OperatorLCAO init 95.49 5220 0.02 38.20 + Veff contributeHR 92.40 174 0.53 36.96 + Gint cal_gint_vl 92.40 174 0.53 36.96 + Gint hr_gint_to_hR 7.55 174 0.04 3.02 + HSolverLCAO hamiltSolvePsiK 14.25 1044 0.01 5.70 + DiagoElpa elpa_solve 12.21 1044 0.01 4.88 + LCAO_domain dm2rho 80.16 174 0.46 32.07 + Gint cal_gint_rho 75.41 174 0.43 30.16 + Gint dm_2d_to_gint 4.41 196 0.02 1.76 + ESolver_KS_LCAO cal_force 42.45 22 1.93 16.98 + Force_Stress_LCAO getForceStress 42.45 22 1.93 16.98 + Stress stress_loc 5.54 22 0.25 2.22 + Stress stress_cc 7.38 22 0.34 2.95 + Nonlocal cal_force_stress 2.99 22 0.14 1.19 + Gint cal_gint_fvl 20.16 22 0.92 8.06 +------------------------------------------------------------------ + + + START Time : Fri Jun 26 14:52:39 2026 + FINISH Time : Fri Jun 26 14:56:49 2026 + TOTAL Time : 250 + SEE INFORMATION IN : OUT.CaOMgO/ diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/18/str.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/18/str.out new file mode 100644 index 00000000000..fc294dd7d10 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/18/str.out @@ -0,0 +1,14 @@ +4.194000 0.000000 0.000000 +0.000000 4.194000 0.000000 +0.000000 0.000000 4.194000 +-1.000000 -0.500000 0.500000 +-1.000000 0.500000 -0.500000 +1.000000 -0.500000 -0.500000 +-1.000000 -0.500000 -0.500000 Mg +-0.500000 -0.500000 -0.500000 O +-0.500000 -0.000000 -0.500000 Ca +-1.000000 -0.500000 0.000000 O +-0.500000 -0.500000 -0.000000 Ca +-1.000000 0.000000 -0.500000 O +0.000000 -0.500000 -0.500000 Ca +0.500000 -0.500000 -0.500000 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/18/str_relax.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/18/str_relax.out new file mode 100644 index 00000000000..b41e2734db0 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/18/str_relax.out @@ -0,0 +1,14 @@ +-4.67849407 -2.36729534 2.36729534 +-4.67849407 2.36729534 -2.36729534 +4.67849407 -2.36729534 -2.36729534 +1 0 0 +0 1 0 +0 0 1 +0.25 0.75 0.5 Ca +0.75 0.25 0.5 Ca +0.5 0.5 0 Ca +0 0 0 Mg +0.7654605933999999 0.7654605933999999 0 O +0 0.5 0.5 O +0.5 0 0.5 O +0.2345394066 0.2345394066 0 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/19/INPUT b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/19/INPUT new file mode 100644 index 00000000000..b2e869024c5 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/19/INPUT @@ -0,0 +1,9 @@ +INPUT_PARAMETERS +suffix CaOMgO +calculation cell-relax +ecutwfc 100 +basis_type lcao +kspacing 0.5 +scf_nmax 100 +pseudo_dir /home/chenshengjun/ABACUS-pot/apns-pseudopotentials-v1 +orbital_dir /home/chenshengjun/ABACUS-pot/apns-orbitals-efficiency-v1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/19/KPT b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/19/KPT new file mode 100644 index 00000000000..dc57e654271 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/19/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +2 2 3 0 0 0 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/19/STRU b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/19/STRU new file mode 100644 index 00000000000..fd730cd1c6c --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/19/STRU @@ -0,0 +1,40 @@ +ATOMIC_SPECIES +Ca 40.078 Ca.upf +Mg 24.305 Mg.PD04.PBE.UPF +O 15.999 O.upf + +NUMERICAL_ORBITAL +Ca_gga_10au_100Ry_4s2p1d.orb +Mg_gga_9au_100Ry_2s1p.orb +O_gga_6au_100Ry_2s2p1d.orb + +LATTICE_CONSTANT +1.889726 + +LATTICE_VECTORS +-4.194000000 -2.097000000 2.097000000 +-4.194000000 2.097000000 -2.097000000 +4.194000000 -2.097000000 -2.097000000 + +ATOMIC_POSITIONS +Direct + +Ca +0.0 +2 +0.750000000 0.250000000 0.500000000 1 1 1 +0.500000000 0.500000000 1.000000000 1 1 1 + +Mg +0.0 +2 +1.000000000 1.000000000 1.000000000 1 1 1 +0.250000000 0.750000000 0.500000000 1 1 1 + +O +0.0 +4 +0.750000000 0.750000000 1.000000000 1 1 1 +1.000000000 0.500000000 0.500000000 1 1 1 +0.500000000 1.000000000 0.500000000 1 1 1 +0.250000000 0.250000000 1.000000000 1 1 1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/19/energy b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/19/energy new file mode 100644 index 00000000000..11c64dc2eee --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/19/energy @@ -0,0 +1 @@ +-3973.5314200611824162 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/19/log.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/19/log.out new file mode 100644 index 00000000000..f6a0bcdc8e0 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/19/log.out @@ -0,0 +1,477 @@ + + ABACUS v3.11.0-beta.4 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: unknown + + Fri Jun 26 14:34:07 2026 + MAKE THE DIR : OUT.CaOMgO/ + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz (x2) + WARNING: some of potential function is set to zero cause of less than 1e-30. + WARNING: some of potential function is set to zero cause of less than 1e-30. + WARNING: some of potential function is set to zero cause of less than 1e-30. + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + Warning: the number of valence electrons in pseudopotential > 2 for Ca: [Ar] 4s2 + Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. + If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + UNIFORM GRID DIM : 64 * 64 * 64 + UNIFORM GRID DIM(BIG): 16 * 16 * 16 + DONE(0.212931 SEC) : SYMMETRY + DONE(0.21303 SEC) : SETUP UNITCELL + DONE(0.351304 SEC) : INIT K-POINTS + ---------------------------------------------------------------- + Cell relaxation calculations + ---------------------------------------------------------------- + SPIN KPOINTS PROCESSES THREADS/PROC THREADS/TOTAL + 1 6 24 1 24 + ---------------------------------------------------------------- + Use Systematically Improvable Atomic bases + ---------------------------------------------------------------- + TOTAL NBASE 92 + ELEMENT ORBITALS NBASE NATOM + Ca 4s2p1d-10au 15 2 + Mg 2s1p-9au 5 2 + O 2s2p1d-6au 13 4 + ---------------------------------------------------------------- + Initial plane wave basis and FFT box + ---------------------------------------------------------------- + DONE(0.358259 SEC) : INIT PLANEWAVE + START CHARGE : ATOMIC + DONE(0.992051 SEC) : CHARGE + DONE(1.02384 SEC) : POTENTIALS + + ================================================================ + RELAX STEP: 1 (CELL_CHANGE# 1 IONS_CHANGE# 1) + ================================================================ + DONE(1.25926 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.95994392e+03 0.00000000e+00 1.5538e-01 1.54 + GE2 -3.96530623e+03 -5.36230666e+00 1.3434e-01 1.43 + GE3 -3.96972029e+03 -4.41406140e+00 1.9132e-02 1.44 + GE4 -3.96969990e+03 2.03887936e-02 6.6776e-03 1.43 + GE5 -3.96970921e+03 -9.30675015e-03 8.3524e-04 1.43 + GE6 -3.96970933e+03 -1.21821664e-04 9.0026e-05 1.43 + GE7 -3.96970933e+03 -3.85721171e-07 4.0483e-05 1.43 + GE8 -3.96970933e+03 -3.14661695e-07 2.0440e-06 1.43 + GE9 -3.96970933e+03 -8.63108140e-10 2.7285e-07 1.47 + GE10 -3.96970933e+03 -1.16009159e-11 1.3928e-08 1.46 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 597.6408674902 0.0000000000 0.0000000000 + 0.0000000000 619.1628797529 -0.0000000000 + -0.0000000000 -0.0000000000 619.1628797529 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 611.988876 kbar + ETOT DIFF (eV) : 0.000000 + LARGEST GRAD (eV/Angstrom) : 2.222861 + DONE(17.665970 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 2 (CELL_CHANGE# 2 IONS_CHANGE# 1) + ================================================================ + DONE(17.727418 SEC) : LOCAL POTENTIAL + DONE(17.774690 SEC) : SYMMETRY + DONE(17.775012 SEC) : INIT K-POINTS + DONE(18.069942 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97255581e+03 0.00000000e+00 8.3976e-03 1.26 + GE2 -3.97256749e+03 -1.16849729e-02 1.5964e-03 1.16 + GE3 -3.97256757e+03 -7.19838058e-05 3.8886e-04 1.16 + GE4 -3.97256757e+03 -4.70277927e-08 1.1486e-04 1.15 + GE5 -3.97256757e+03 -4.46067589e-06 3.4352e-05 1.15 + GE6 -3.97256757e+03 -1.92084871e-07 3.6988e-06 1.15 + GE7 -3.97256757e+03 -2.08043091e-10 3.2490e-07 1.16 + GE8 -3.97256757e+03 -8.50733829e-12 1.6514e-08 1.17 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 201.9792786686 0.0000000000 0.0000000000 + 0.0000000000 236.9163455828 -0.0000000000 + -0.0000000000 -0.0000000000 236.9163455828 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 225.270657 kbar + ETOT DIFF (eV) : -2.858239 + LARGEST GRAD (eV/Angstrom) : 1.191070 + DONE(29.447100 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 3 (CELL_CHANGE# 3 IONS_CHANGE# 1) + ================================================================ + DONE(29.508249 SEC) : LOCAL POTENTIAL + DONE(29.555313 SEC) : SYMMETRY + DONE(29.555586 SEC) : INIT K-POINTS + DONE(29.825226 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97335011e+03 0.00000000e+00 3.3524e-03 1.09 + GE2 -3.97335131e+03 -1.20227583e-03 1.7647e-03 0.96 + GE3 -3.97335244e+03 -1.12709683e-03 7.4240e-04 0.96 + GE4 -3.97335258e+03 -1.38354396e-04 7.3412e-05 0.96 + GE5 -3.97335258e+03 -1.08985964e-07 7.7346e-06 0.97 + GE6 -3.97335258e+03 -2.71074734e-09 1.3374e-06 0.97 + GE7 -3.97335258e+03 -6.96054951e-11 1.1184e-07 0.97 + GE8 -3.97335258e+03 7.73394390e-12 6.7185e-09 0.98 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 24.5027967499 0.0000000000 0.0000000000 + 0.0000000000 60.0683473573 0.0000000000 + -0.0000000000 0.0000000000 60.0683473573 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 48.213164 kbar + ETOT DIFF (eV) : -0.785006 + LARGEST GRAD (eV/Angstrom) : 0.704384 + DONE(39.544482 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 4 (CELL_CHANGE# 4 IONS_CHANGE# 1) + ================================================================ + DONE(39.605739 SEC) : LOCAL POTENTIAL + DONE(39.653226 SEC) : SYMMETRY + DONE(39.653507 SEC) : INIT K-POINTS + DONE(39.914322 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97341954e+03 0.00000000e+00 3.8572e-03 1.04 + GE2 -3.97342163e+03 -2.09662233e-03 1.0866e-03 0.92 + GE3 -3.97342186e+03 -2.25389697e-04 8.0172e-04 0.95 + GE4 -3.97342205e+03 -1.96050599e-04 2.1109e-04 0.92 + GE5 -3.97342206e+03 -9.17397564e-06 1.4063e-05 0.92 + GE6 -3.97342206e+03 -3.49728943e-09 2.1595e-06 0.92 + GE7 -3.97342206e+03 -4.02165083e-11 2.1597e-07 0.92 + GE8 -3.97342206e+03 -5.41376073e-12 1.0614e-08 0.93 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -21.8805420091 -0.0000000000 0.0000000000 + -0.0000000000 12.6532380238 0.0000000000 + 0.0000000000 0.0000000000 12.6532380238 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 1.141978 kbar + ETOT DIFF (eV) : -0.069487 + LARGEST GRAD (eV/Angstrom) : 0.573699 + DONE(49.260012 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 5 (CELL_CHANGE# 5 IONS_CHANGE# 1) + ================================================================ + DONE(49.321527 SEC) : LOCAL POTENTIAL + DONE(49.369091 SEC) : SYMMETRY + DONE(49.369424 SEC) : INIT K-POINTS + DONE(49.627334 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97328963e+03 0.00000000e+00 2.4456e-03 0.97 + GE2 -3.97329060e+03 -9.69742811e-04 1.6501e-03 0.84 + GE3 -3.97329121e+03 -6.13221228e-04 3.4585e-04 0.84 + GE4 -3.97329121e+03 -6.72791248e-08 7.0052e-05 0.84 + GE5 -3.97329122e+03 -5.93320334e-07 9.2216e-06 0.84 + GE6 -3.97329122e+03 -1.13998333e-09 1.3003e-06 0.84 + GE7 -3.97329122e+03 -1.00541271e-11 1.6090e-07 0.84 + GE8 -3.97329122e+03 -6.18715512e-12 8.0215e-09 0.85 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -94.3201090017 -0.0000000000 -0.0000000000 + 0.0000000000 -62.6445313192 -0.0000000000 + -0.0000000000 -0.0000000000 -62.6445313192 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -73.203057 kbar + ETOT DIFF (eV) : 0.130848 + LARGEST GRAD (eV/Angstrom) : 0.366425 + DONE(58.210878 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 6 (CELL_CHANGE# 6 IONS_CHANGE# 1) + ================================================================ + DONE(58.272308 SEC) : LOCAL POTENTIAL + DONE(58.319585 SEC) : SYMMETRY + DONE(58.319921 SEC) : INIT K-POINTS + DONE(58.575822 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97341282e+03 0.00000000e+00 5.0466e-03 0.99 + GE2 -3.97341720e+03 -4.38516782e-03 3.5803e-03 0.87 + GE3 -3.97342003e+03 -2.82300988e-03 7.1862e-04 0.88 + GE4 -3.97342003e+03 -3.72747171e-06 1.4085e-04 0.88 + GE5 -3.97342003e+03 -2.17094203e-06 2.0300e-05 0.87 + GE6 -3.97342003e+03 -9.46325376e-09 3.2780e-06 0.87 + GE7 -3.97342003e+03 -7.65660446e-11 3.6668e-07 0.88 + GE8 -3.97342003e+03 -8.50733829e-12 2.1235e-08 0.89 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -63.3660416263 0.0000000000 0.0000000000 + 0.0000000000 -33.5635112235 0.0000000000 + -0.0000000000 0.0000000000 -33.5635112235 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -43.497688 kbar + ETOT DIFF (eV) : -0.128816 + LARGEST GRAD (eV/Angstrom) : 0.369271 + DONE(67.495714 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 7 (CELL_CHANGE# 7 IONS_CHANGE# 1) + ================================================================ + DONE(67.557267 SEC) : LOCAL POTENTIAL + DONE(67.604575 SEC) : SYMMETRY + DONE(67.604898 SEC) : INIT K-POINTS + DONE(67.865486 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97349138e+03 0.00000000e+00 4.6888e-04 1.05 + GE2 -3.97349139e+03 -8.99722331e-06 1.1149e-04 0.93 + GE3 -3.97349139e+03 -4.58182039e-08 5.8686e-05 0.94 + GE4 -3.97349139e+03 -1.14653708e-06 2.2185e-05 0.97 + GE5 -3.97349139e+03 -1.23053235e-07 2.4842e-06 0.93 + GE6 -3.97349139e+03 -1.37664201e-10 1.8735e-07 0.93 + GE7 -3.97349139e+03 0.00000000e+00 4.6235e-08 0.93 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -13.2412056441 -0.0000000000 -0.0000000000 + 0.0000000000 10.3830504334 0.0000000000 + 0.0000000000 0.0000000000 10.3830504334 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 2.508298 kbar + ETOT DIFF (eV) : -0.071357 + LARGEST GRAD (eV/Angstrom) : 0.364982 + DONE(76.367548 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 8 (CELL_CHANGE# 8 IONS_CHANGE# 1) + ================================================================ + DONE(76.428715 SEC) : LOCAL POTENTIAL + DONE(76.475927 SEC) : SYMMETRY + DONE(76.476259 SEC) : INIT K-POINTS + DONE(76.737445 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97349159e+03 0.00000000e+00 1.7532e-03 1.06 + GE2 -3.97349170e+03 -1.04983493e-04 7.8414e-04 0.93 + GE3 -3.97349188e+03 -1.82500314e-04 3.9842e-04 0.93 + GE4 -3.97349191e+03 -3.47817383e-05 3.8778e-05 0.94 + GE5 -3.97349191e+03 -1.80835850e-07 8.6622e-06 0.93 + GE6 -3.97349191e+03 -8.33719153e-10 7.5303e-07 0.94 + GE7 -3.97349191e+03 -3.86697195e-12 1.4619e-07 0.94 + GE8 -3.97349191e+03 7.73394390e-13 9.0516e-09 0.95 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -7.5931926550 0.0000000000 0.0000000000 + -0.0000000000 15.1372650570 0.0000000000 + -0.0000000000 0.0000000000 15.1372650570 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 7.560446 kbar + ETOT DIFF (eV) : -0.000527 + LARGEST GRAD (eV/Angstrom) : 0.363885 + DONE(86.165983 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 9 (CELL_CHANGE# 9 IONS_CHANGE# 1) + ================================================================ + DONE(86.227435 SEC) : LOCAL POTENTIAL + DONE(86.274701 SEC) : SYMMETRY + DONE(86.275035 SEC) : INIT K-POINTS + DONE(86.535201 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97350650e+03 0.00000000e+00 1.4599e-03 1.07 + GE2 -3.97350679e+03 -2.86525780e-04 5.1385e-04 0.94 + GE3 -3.97350687e+03 -8.27154952e-05 2.9318e-04 0.93 + GE4 -3.97350689e+03 -2.04728624e-05 5.2674e-05 0.93 + GE5 -3.97350689e+03 -5.08442620e-07 6.0012e-06 0.93 + GE6 -3.97350689e+03 -7.10749445e-10 6.7871e-07 0.93 + GE7 -3.97350689e+03 -3.71229307e-11 5.3301e-08 0.95 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -4.5146601142 -0.0000000000 -0.0000000000 + -0.0000000000 12.2730707914 0.0000000000 + -0.0000000000 0.0000000000 12.2730707914 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 6.677160 kbar + ETOT DIFF (eV) : -0.014980 + LARGEST GRAD (eV/Angstrom) : 0.294783 + DONE(95.037260 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 10 (CELL_CHANGE# 10 IONS_CHANGE# 1) + ================================================================ + DONE(95.098482 SEC) : LOCAL POTENTIAL + DONE(95.145684 SEC) : SYMMETRY + DONE(95.145968 SEC) : INIT K-POINTS + DONE(95.406403 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97352813e+03 0.00000000e+00 3.1154e-03 1.06 + GE2 -3.97352941e+03 -1.28729682e-03 1.0792e-03 0.94 + GE3 -3.97352977e+03 -3.55015120e-04 6.5708e-04 0.93 + GE4 -3.97352988e+03 -1.05328705e-04 1.1044e-04 0.93 + GE5 -3.97352988e+03 -2.27708113e-06 1.3534e-05 0.93 + GE6 -3.97352988e+03 -3.90486828e-09 1.4653e-06 0.93 + GE7 -3.97352988e+03 -1.94895386e-10 1.4455e-07 0.93 + GE8 -3.97352988e+03 7.73394390e-13 1.1319e-08 0.94 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 7.8710572045 0.0000000000 0.0000000000 + 0.0000000000 4.1954757297 0.0000000000 + 0.0000000000 0.0000000000 4.1954757297 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 5.420670 kbar + ETOT DIFF (eV) : -0.022983 + LARGEST GRAD (eV/Angstrom) : 0.062427 + DONE(105.134819 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 11 (CELL_CHANGE# 11 IONS_CHANGE# 1) + ================================================================ + DONE(105.196087 SEC) : LOCAL POTENTIAL + DONE(105.243322 SEC) : SYMMETRY + DONE(105.243652 SEC) : INIT K-POINTS + DONE(105.503916 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97352732e+03 0.00000000e+00 4.4976e-03 1.05 + GE2 -3.97352991e+03 -2.58808694e-03 1.5670e-03 0.94 + GE3 -3.97353066e+03 -7.52767276e-04 9.7608e-04 0.93 + GE4 -3.97353089e+03 -2.29442188e-04 1.5221e-04 0.93 + GE5 -3.97353089e+03 -4.15325239e-06 2.0674e-05 0.93 + GE6 -3.97353089e+03 -1.05405921e-08 2.2302e-06 0.93 + GE7 -3.97353089e+03 -4.79504522e-10 2.3347e-07 0.93 + GE8 -3.97353089e+03 1.54678878e-12 1.7112e-08 0.94 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 0.0762050887 0.0000000000 0.0000000000 + 0.0000000000 -0.1860345650 0.0000000000 + -0.0000000000 0.0000000000 -0.1860345650 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.098621 kbar + ETOT DIFF (eV) : -0.001016 + LARGEST GRAD (eV/Angstrom) : 0.051014 + DONE(114.892009 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 12 (CELL_CHANGE# 12 IONS_CHANGE# 1) + ================================================================ + DONE(114.953373 SEC) : LOCAL POTENTIAL + DONE(115.000635 SEC) : SYMMETRY + DONE(115.000972 SEC) : INIT K-POINTS + DONE(115.262532 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97353089e+03 0.00000000e+00 2.9936e-04 1.06 + GE2 -3.97353089e+03 -6.47439844e-06 1.1520e-04 0.93 + GE3 -3.97353090e+03 -3.70503941e-06 7.0269e-05 0.93 + GE4 -3.97353090e+03 -1.26393138e-06 1.1512e-05 0.93 + GE5 -3.97353090e+03 -1.23070249e-08 1.8798e-06 0.92 + GE6 -3.97353090e+03 -2.86155924e-11 1.1747e-07 0.93 + GE7 -3.97353090e+03 7.73394390e-13 2.6497e-08 0.94 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -0.9936877148 0.0000000000 0.0000000000 + 0.0000000000 -0.7927044686 0.0000000000 + 0.0000000000 0.0000000000 -0.7927044686 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.859699 kbar + ETOT DIFF (eV) : -0.000006 + LARGEST GRAD (eV/Angstrom) : 0.049462 + DONE(123.712414 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 13 (CELL_CHANGE# 13 IONS_CHANGE# 1) + ================================================================ + DONE(123.773967 SEC) : LOCAL POTENTIAL + DONE(123.821289 SEC) : SYMMETRY + DONE(123.821606 SEC) : INIT K-POINTS + DONE(124.081665 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97353115e+03 0.00000000e+00 2.9302e-04 1.05 + GE2 -3.97353116e+03 -1.19938373e-05 8.6670e-05 0.93 + GE3 -3.97353116e+03 -1.07548533e-06 5.2855e-05 0.93 + GE4 -3.97353116e+03 -8.45741569e-07 1.5152e-05 0.93 + GE5 -3.97353116e+03 -5.10270151e-08 1.2135e-06 0.93 + GE6 -3.97353116e+03 -4.79504522e-11 1.4078e-07 0.93 + GE7 -3.97353116e+03 -2.32018317e-12 1.5850e-08 0.94 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -0.6497506908 0.0000000000 0.0000000000 + -0.0000000000 -0.3821226375 -0.0000000000 + 0.0000000000 -0.0000000000 -0.3821226375 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.471332 kbar + ETOT DIFF (eV) : -0.000263 + LARGEST GRAD (eV/Angstrom) : 0.031554 + DONE(132.533304 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 14 (CELL_CHANGE# 14 IONS_CHANGE# 1) + ================================================================ + DONE(132.594701 SEC) : LOCAL POTENTIAL + DONE(132.642126 SEC) : SYMMETRY + DONE(132.642466 SEC) : INIT K-POINTS + DONE(132.904289 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97353141e+03 0.00000000e+00 2.3599e-04 1.05 + GE2 -3.97353142e+03 -7.85525700e-06 7.3096e-05 0.92 + GE3 -3.97353142e+03 -9.79019850e-07 4.3453e-05 0.93 + GE4 -3.97353142e+03 -5.60816115e-07 1.1792e-05 0.93 + GE5 -3.97353142e+03 -2.74013632e-08 9.6573e-07 0.93 + GE6 -3.97353142e+03 -2.39752261e-11 1.0874e-07 0.93 + GE7 -3.97353142e+03 -7.73394390e-13 1.1071e-08 0.94 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -0.0134213151 0.0000000000 -0.0000000000 + 0.0000000000 0.3261524971 -0.0000000000 + 0.0000000000 -0.0000000000 0.3261524971 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.212961 kbar + ETOT DIFF (eV) : -0.000258 + LARGEST GRAD (eV/Angstrom) : 0.000625 + + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Geometry relaxation thresholds are reached within 13 steps. + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + TIME STATISTICS +------------------------------------------------------------------ + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +------------------------------------------------------------------ + total 141.36 145 0.97 100.00 + Driver atomic_world 141.36 1 141.36 100.00 + Charge atomic_rho 1.69 28 0.06 1.20 + Relax_Driver relax_driver 140.33 1 140.33 99.27 + ESolver_KS runner 115.32 14 8.24 81.58 + ESolver_KS_LCAO before_scf 5.06 14 0.36 3.58 + Potential cal_veff 1.75 123 0.01 1.24 + PotXC cal_veff 1.56 123 0.01 1.10 + XC_Functional v_xc 1.88 151 0.01 1.33 + Symmetry_rho begin 1.62 123 0.01 1.15 + HSolverLCAO solve 105.62 109 0.97 74.71 + HamiltLCAO updateHk 52.45 654 0.08 37.10 + OperatorLCAO init 52.44 3270 0.02 37.10 + Veff contributeHR 50.90 109 0.47 36.01 + Gint cal_gint_vl 50.90 109 0.47 36.01 + Gint hr_gint_to_hR 3.34 109 0.03 2.37 + HSolverLCAO hamiltSolvePsiK 7.88 654 0.01 5.58 + DiagoElpa elpa_solve 6.67 654 0.01 4.72 + LCAO_domain dm2rho 44.62 109 0.41 31.56 + Gint cal_gint_rho 42.70 109 0.39 30.21 + Gint dm_2d_to_gint 2.08 123 0.02 1.47 + ESolver_KS_LCAO cal_force 24.98 14 1.78 17.67 + Force_Stress_LCAO getForceStress 24.97 14 1.78 17.67 + Stress stress_loc 3.41 14 0.24 2.41 + Stress stress_cc 4.84 14 0.35 3.42 + Nonlocal cal_force_stress 1.48 14 0.11 1.05 + Gint cal_gint_fvl 11.44 14 0.82 8.09 +------------------------------------------------------------------ + + + START Time : Fri Jun 26 14:34:07 2026 + FINISH Time : Fri Jun 26 14:36:28 2026 + TOTAL Time : 141 + SEE INFORMATION IN : OUT.CaOMgO/ diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/19/str.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/19/str.out new file mode 100644 index 00000000000..d7bd8799c5c --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/19/str.out @@ -0,0 +1,14 @@ +4.194000 0.000000 0.000000 +0.000000 4.194000 0.000000 +0.000000 0.000000 4.194000 +-1.000000 -0.500000 0.500000 +-1.000000 0.500000 -0.500000 +1.000000 -0.500000 -0.500000 +-1.000000 -0.500000 -0.500000 Mg +-0.500000 -0.500000 -0.500000 O +-0.500000 -0.000000 -0.500000 Mg +-1.000000 -0.500000 0.000000 O +-0.500000 -0.500000 -0.000000 Ca +-1.000000 0.000000 -0.500000 O +0.000000 -0.500000 -0.500000 Ca +0.500000 -0.500000 -0.500000 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/19/str_relax.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/19/str_relax.out new file mode 100644 index 00000000000..d9ba734be73 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/19/str_relax.out @@ -0,0 +1,14 @@ +-4.4922529 -2.31395022 2.31395022 +-4.4922529 2.31395022 -2.31395022 +4.4922529 -2.31395022 -2.31395022 +1 0 0 +0 1 0 +0 0 1 +0.75 0.25 0.5 Ca +0.5 0.5 0 Ca +0 0 0 Mg +0.25 0.75 0.5 Mg +0.7647934962 0.7647934962 0 O +0.0147934962 0.5147934962 0.5 O +0.4852065038 0.9852065038 0.5 O +0.2352065038 0.2352065038 0 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/2/INPUT b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/2/INPUT new file mode 100644 index 00000000000..b2e869024c5 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/2/INPUT @@ -0,0 +1,9 @@ +INPUT_PARAMETERS +suffix CaOMgO +calculation cell-relax +ecutwfc 100 +basis_type lcao +kspacing 0.5 +scf_nmax 100 +pseudo_dir /home/chenshengjun/ABACUS-pot/apns-pseudopotentials-v1 +orbital_dir /home/chenshengjun/ABACUS-pot/apns-orbitals-efficiency-v1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/2/KPT b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/2/KPT new file mode 100644 index 00000000000..8f50366e679 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/2/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +3 3 3 0 0 0 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/2/STRU b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/2/STRU new file mode 100644 index 00000000000..c7e38f4cfef --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/2/STRU @@ -0,0 +1,36 @@ +ATOMIC_SPECIES +Ca 40.078 Ca.upf +Mg 24.305 Mg.PD04.PBE.UPF +O 15.999 O.upf + +NUMERICAL_ORBITAL +Ca_gga_10au_100Ry_4s2p1d.orb +Mg_gga_9au_100Ry_2s1p.orb +O_gga_6au_100Ry_2s2p1d.orb + +LATTICE_CONSTANT +1.889726 + +LATTICE_VECTORS +-4.194000000 2.097000000 2.097000000 +-2.097000000 2.097000000 4.194000000 +-2.097000000 4.194000000 2.097000000 + +ATOMIC_POSITIONS +Direct + +Ca +0.0 +1 +0.500000000 0.500000000 0.500000000 1 1 1 + +Mg +0.0 +1 +1.000000000 1.000000000 1.000000000 1 1 1 + +O +0.0 +2 +0.250000000 0.250000000 0.250000000 1 1 1 +0.750000000 0.750000000 0.750000000 1 1 1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/2/energy b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/2/energy new file mode 100644 index 00000000000..82459fdd5a5 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/2/energy @@ -0,0 +1 @@ +-1986.7951747805145715 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/2/log.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/2/log.out new file mode 100644 index 00000000000..3e38aa0e2f0 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/2/log.out @@ -0,0 +1,283 @@ + + ABACUS v3.11.0-beta.4 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: unknown + + Fri Jun 26 14:19:33 2026 + MAKE THE DIR : OUT.CaOMgO/ + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz (x2) + WARNING: some of potential function is set to zero cause of less than 1e-30. + WARNING: some of potential function is set to zero cause of less than 1e-30. + WARNING: some of potential function is set to zero cause of less than 1e-30. + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + Warning: the number of valence electrons in pseudopotential > 2 for Ca: [Ar] 4s2 + Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. + If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + UNIFORM GRID DIM : 64 * 64 * 64 + UNIFORM GRID DIM(BIG): 16 * 16 * 16 + DONE(0.207387 SEC) : SYMMETRY + DONE(0.207429 SEC) : SETUP UNITCELL + DONE(0.346 SEC) : INIT K-POINTS + ---------------------------------------------------------------- + Cell relaxation calculations + ---------------------------------------------------------------- + SPIN KPOINTS PROCESSES THREADS/PROC THREADS/TOTAL + 1 6 24 1 24 + ---------------------------------------------------------------- + Use Systematically Improvable Atomic bases + ---------------------------------------------------------------- + TOTAL NBASE 46 + ELEMENT ORBITALS NBASE NATOM + Ca 4s2p1d-10au 15 1 + Mg 2s1p-9au 5 1 + O 2s2p1d-6au 13 2 + ---------------------------------------------------------------- + Initial plane wave basis and FFT box + ---------------------------------------------------------------- + DONE(0.351037 SEC) : INIT PLANEWAVE + START CHARGE : ATOMIC + DONE(0.97961 SEC) : CHARGE + DONE(1.00219 SEC) : POTENTIALS + + ================================================================ + RELAX STEP: 1 (CELL_CHANGE# 1 IONS_CHANGE# 1) + ================================================================ + DONE(1.16707 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -1.97991006e+03 0.00000000e+00 1.5477e-01 1.44 + GE2 -1.98279076e+03 -2.88069382e+00 1.3165e-01 1.38 + GE3 -1.98489200e+03 -2.10124336e+00 1.9032e-02 1.39 + GE4 -1.98488394e+03 8.06318782e-03 7.1435e-03 1.39 + GE5 -1.98489035e+03 -6.41602874e-03 9.1846e-04 1.39 + GE6 -1.98489041e+03 -5.66948765e-05 1.2663e-04 1.39 + GE7 -1.98489041e+03 -1.40500355e-06 6.3210e-05 1.38 + GE8 -1.98489041e+03 -3.81853039e-07 1.8052e-06 1.39 + GE9 -1.98489041e+03 -3.10904545e-10 1.2471e-07 1.39 + GE10 -1.98489041e+03 -2.32018317e-12 2.0635e-08 1.40 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 608.8282004418 13.1185772454 13.1185772454 + 13.1185772454 608.8282004418 -13.1185772454 + 13.1185772454 -13.1185772454 608.8282004418 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 608.828200 kbar + ETOT DIFF (eV) : 0.000000 + LARGEST GRAD (eV/Angstrom) : 2.066704 + DONE(16.726378 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 2 (CELL_CHANGE# 2 IONS_CHANGE# 1) + ================================================================ + DONE(16.779944 SEC) : LOCAL POTENTIAL + DONE(16.827460 SEC) : SYMMETRY + DONE(16.827782 SEC) : INIT K-POINTS + DONE(17.021471 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -1.98528818e+03 0.00000000e+00 4.8843e-02 0.70 + GE2 -1.98564632e+03 -3.58138439e-01 4.0154e-02 0.63 + GE3 -1.98582226e+03 -1.75944828e-01 5.5069e-03 0.63 + GE4 -1.98582176e+03 5.03875311e-04 2.5428e-03 0.63 + GE5 -1.98582217e+03 -4.07507636e-04 3.7567e-04 0.63 + GE6 -1.98582217e+03 -9.00567033e-06 7.8431e-05 0.63 + GE7 -1.98582218e+03 -6.32879457e-07 1.3772e-05 0.63 + GE8 -1.98582218e+03 -2.04129715e-08 8.5382e-07 0.63 + GE9 -1.98582218e+03 -1.77880710e-11 8.4083e-08 0.64 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -180.3484429645 -0.1263584412 -0.1263584412 + -0.1263584412 -180.3484429645 0.1263584412 + -0.1263584412 0.1263584412 -180.3484429645 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -180.348443 kbar + ETOT DIFF (eV) : -0.931762 + LARGEST GRAD (eV/Angstrom) : 0.612885 + DONE(24.144146 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 3 (CELL_CHANGE# 3 IONS_CHANGE# 1) + ================================================================ + DONE(24.197647 SEC) : LOCAL POTENTIAL + DONE(24.244936 SEC) : SYMMETRY + DONE(24.245221 SEC) : INIT K-POINTS + DONE(24.458468 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -1.98503455e+03 0.00000000e+00 7.6909e-02 0.96 + GE2 -1.98650612e+03 -1.47156990e+00 5.7379e-02 0.90 + GE3 -1.98677689e+03 -2.70776607e-01 1.1254e-02 0.90 + GE4 -1.98679324e+03 -1.63435275e-02 2.2774e-03 0.90 + GE5 -1.98679351e+03 -2.73671794e-04 5.9399e-04 0.89 + GE6 -1.98679357e+03 -5.38402816e-05 1.0368e-04 0.90 + GE7 -1.98679357e+03 -1.06959593e-06 1.5690e-05 0.89 + GE8 -1.98679357e+03 -9.66704318e-09 9.6051e-07 0.90 + GE9 -1.98679357e+03 -4.06032055e-11 1.7294e-07 0.89 + GE10 -1.98679357e+03 -2.32018317e-12 9.6062e-09 0.90 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -11.0583165757 -1.2236628725 -1.2236628725 + -1.2236628725 -11.0583165757 1.2236628725 + -1.2236628725 1.2236628725 -11.0583165757 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -11.058317 kbar + ETOT DIFF (eV) : -0.971392 + LARGEST GRAD (eV/Angstrom) : 0.028497 + DONE(35.092192 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 4 (CELL_CHANGE# 4 IONS_CHANGE# 1) + ================================================================ + DONE(35.145997 SEC) : LOCAL POTENTIAL + DONE(35.193481 SEC) : SYMMETRY + DONE(35.193759 SEC) : INIT K-POINTS + DONE(35.406239 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -1.98669609e+03 0.00000000e+00 2.1530e-02 0.97 + GE2 -1.98677114e+03 -7.50519652e-02 1.3145e-02 0.90 + GE3 -1.98679345e+03 -2.23134259e-02 2.1715e-03 0.90 + GE4 -1.98679355e+03 -9.37190877e-05 5.7782e-04 0.90 + GE5 -1.98679357e+03 -1.98237893e-05 6.5988e-05 0.90 + GE6 -1.98679357e+03 -7.88220361e-08 1.3791e-05 0.90 + GE7 -1.98679357e+03 -7.11638848e-09 9.3002e-07 0.90 + GE8 -1.98679357e+03 -1.54678878e-11 1.0975e-07 0.90 + GE9 -1.98679357e+03 7.73394390e-13 2.1355e-08 0.90 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -11.0582980791 -1.2236623345 -1.2236623345 + -1.2236623345 -11.0582980791 1.2236623345 + -1.2236623345 1.2236623345 -11.0582980791 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -11.058298 kbar + ETOT DIFF (eV) : -0.000000 + LARGEST GRAD (eV/Angstrom) : 0.028492 + DONE(45.181713 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 5 (CELL_CHANGE# 5 IONS_CHANGE# 1) + ================================================================ + DONE(45.235276 SEC) : LOCAL POTENTIAL + DONE(45.282806 SEC) : SYMMETRY + DONE(45.283218 SEC) : INIT K-POINTS + DONE(45.494084 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -1.98679494e+03 0.00000000e+00 7.2921e-04 0.99 + GE2 -1.98679502e+03 -8.56017428e-05 4.3157e-04 0.91 + GE3 -1.98679505e+03 -2.63540577e-05 8.6795e-05 0.91 + GE4 -1.98679505e+03 -3.26510870e-07 2.4891e-05 0.91 + GE5 -1.98679505e+03 -4.16055246e-08 2.9055e-06 0.91 + GE6 -1.98679505e+03 -1.95668781e-10 4.0002e-07 0.91 + GE7 -1.98679505e+03 -3.86697195e-13 4.6525e-08 0.92 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 3.1858234288 -0.5041458526 -0.5041458526 + -0.5041458526 3.1858234288 0.5041458526 + -0.5041458526 0.5041458526 3.1858234288 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 3.185823 kbar + ETOT DIFF (eV) : -0.001485 + LARGEST GRAD (eV/Angstrom) : 0.003210 + DONE(53.580292 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 6 (CELL_CHANGE# 6 IONS_CHANGE# 1) + ================================================================ + DONE(53.634140 SEC) : LOCAL POTENTIAL + DONE(53.681701 SEC) : SYMMETRY + DONE(53.682038 SEC) : INIT K-POINTS + DONE(53.894267 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -1.98679500e+03 0.00000000e+00 8.7814e-04 0.98 + GE2 -1.98679512e+03 -1.23328237e-04 5.1816e-04 0.91 + GE3 -1.98679516e+03 -3.81821141e-05 1.0510e-04 0.91 + GE4 -1.98679516e+03 -4.84175437e-07 3.0289e-05 0.93 + GE5 -1.98679516e+03 -6.20904218e-08 3.4607e-06 0.91 + GE6 -1.98679516e+03 -2.47486205e-10 4.8735e-07 0.91 + GE7 -1.98679516e+03 -3.86697195e-13 5.4584e-08 0.91 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 0.1838477257 -0.6548869974 -0.6548869974 + -0.6548869974 0.1838477257 0.6548869974 + -0.6548869974 0.6548869974 0.1838477257 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.183848 kbar + ETOT DIFF (eV) : -0.000107 + LARGEST GRAD (eV/Angstrom) : 0.003464 + DONE(61.983821 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 7 (CELL_CHANGE# 7 IONS_CHANGE# 1) + ================================================================ + DONE(62.037712 SEC) : LOCAL POTENTIAL + DONE(62.085303 SEC) : SYMMETRY + DONE(62.085589 SEC) : INIT K-POINTS + DONE(62.298512 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -1.98679517e+03 0.00000000e+00 1.9168e-04 0.99 + GE2 -1.98679517e+03 -4.99605158e-06 9.2049e-05 0.91 + GE3 -1.98679517e+03 -1.48005297e-06 3.5882e-05 0.91 + GE4 -1.98679517e+03 -1.10064849e-07 8.0612e-06 0.91 + GE5 -1.98679517e+03 -1.98336991e-09 1.0896e-06 0.91 + GE6 -1.98679517e+03 -6.18715512e-12 8.8640e-08 0.92 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 0.0359529906 -0.2153328712 -0.2153328712 + -0.2153328712 0.0359529906 0.2153328712 + -0.2153328712 0.2153328712 0.0359529906 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.035953 kbar + ETOT DIFF (eV) : -0.000017 + LARGEST GRAD (eV/Angstrom) : 0.001289 + + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Geometry relaxation thresholds are reached within 6 steps. + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + TIME STATISTICS +-------------------------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +-------------------------------------------------------------------- + total 69.45 75 0.93 100.00 + Driver atomic_world 69.45 1 69.45 100.00 + ESolver_KS_LCAO before_all_runners 0.97 1 0.97 1.40 + Charge atomic_rho 0.72 14 0.05 1.04 + Relax_Driver relax_driver 68.44 1 68.44 98.55 + ESolver_KS runner 57.81 7 8.26 83.25 + ESolver_KS_LCAO before_scf 2.02 7 0.29 2.91 + Potential cal_veff 0.84 65 0.01 1.21 + PotXC cal_veff 0.76 65 0.01 1.09 + XC_Functional v_xc 0.90 79 0.01 1.29 + HSolverLCAO solve 53.86 58 0.93 77.56 + HamiltLCAO updateHk 29.30 348 0.08 42.20 + OperatorLCAO init 29.30 1740 0.02 42.20 + Veff contributeHR 28.89 58 0.50 41.60 + Gint cal_gint_vl 28.89 58 0.50 41.60 + HSolverLCAO hamiltSolvePsiK 1.99 348 0.01 2.87 + DiagoElpa elpa_solve 1.49 348 0.00 2.15 + LCAO_domain dm2rho 22.39 58 0.39 32.23 + Gint cal_gint_rho 22.23 58 0.38 32.01 + ESolver_KS_LCAO cal_force 10.61 7 1.52 15.28 + Force_Stress_LCAO getForceStress 10.61 7 1.52 15.28 + Stress stress_loc 1.44 7 0.21 2.07 + Stress stress_cc 1.91 7 0.27 2.75 + Gint cal_gint_fvl 5.63 7 0.80 8.11 +-------------------------------------------------------------------- + + + START Time : Fri Jun 26 14:19:33 2026 + FINISH Time : Fri Jun 26 14:20:43 2026 + TOTAL Time : 70 + SEE INFORMATION IN : OUT.CaOMgO/ diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/2/str.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/2/str.out new file mode 100644 index 00000000000..afd7ca07d65 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/2/str.out @@ -0,0 +1,10 @@ +4.194000 0.000000 0.000000 +0.000000 4.194000 0.000000 +0.000000 0.000000 4.194000 +-1.000000 0.500000 0.500000 +-0.500000 0.500000 1.000000 +-0.500000 1.000000 0.500000 +-2.000000 2.000000 2.000000 Mg +-0.500000 0.500000 0.500000 O +-1.000000 1.000000 1.000000 Ca +-1.500000 1.500000 1.500000 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/2/str_relax.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/2/str_relax.out new file mode 100644 index 00000000000..b1379e48f51 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/2/str_relax.out @@ -0,0 +1,10 @@ +-4.55502375 2.27180494 2.27180494 +-2.27180494 2.27180494 4.55502375 +-2.27180494 4.55502375 2.27180494 +1 0 0 +0 1 0 +0 0 1 +0.5 0.5 0.5 Ca +0 0 0 Mg +0.2570970145 0.2570970145 0.2570970145 O +0.7429029855 0.7429029855 0.7429029855 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/20/INPUT b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/20/INPUT new file mode 100644 index 00000000000..b2e869024c5 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/20/INPUT @@ -0,0 +1,9 @@ +INPUT_PARAMETERS +suffix CaOMgO +calculation cell-relax +ecutwfc 100 +basis_type lcao +kspacing 0.5 +scf_nmax 100 +pseudo_dir /home/chenshengjun/ABACUS-pot/apns-pseudopotentials-v1 +orbital_dir /home/chenshengjun/ABACUS-pot/apns-orbitals-efficiency-v1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/20/KPT b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/20/KPT new file mode 100644 index 00000000000..dc57e654271 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/20/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +2 2 3 0 0 0 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/20/STRU b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/20/STRU new file mode 100644 index 00000000000..97856703b2f --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/20/STRU @@ -0,0 +1,40 @@ +ATOMIC_SPECIES +Ca 40.078 Ca.upf +Mg 24.305 Mg.PD04.PBE.UPF +O 15.999 O.upf + +NUMERICAL_ORBITAL +Ca_gga_10au_100Ry_4s2p1d.orb +Mg_gga_9au_100Ry_2s1p.orb +O_gga_6au_100Ry_2s2p1d.orb + +LATTICE_CONSTANT +1.889726 + +LATTICE_VECTORS +-4.194000000 -2.097000000 2.097000000 +-4.194000000 2.097000000 -2.097000000 +4.194000000 -2.097000000 -2.097000000 + +ATOMIC_POSITIONS +Direct + +Ca +0.0 +1 +0.500000000 0.500000000 1.000000000 1 1 1 + +Mg +0.0 +3 +1.000000000 1.000000000 1.000000000 1 1 1 +0.250000000 0.750000000 0.500000000 1 1 1 +0.750000000 0.250000000 0.500000000 1 1 1 + +O +0.0 +4 +0.750000000 0.750000000 1.000000000 1 1 1 +1.000000000 0.500000000 0.500000000 1 1 1 +0.500000000 1.000000000 0.500000000 1 1 1 +0.250000000 0.250000000 1.000000000 1 1 1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/20/energy b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/20/energy new file mode 100644 index 00000000000..e0724881178 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/20/energy @@ -0,0 +1 @@ +-2946.7264294647325187 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/20/log.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/20/log.out new file mode 100644 index 00000000000..71dd7a5e04b --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/20/log.out @@ -0,0 +1,344 @@ + + ABACUS v3.11.0-beta.4 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: unknown + + Fri Jun 26 14:57:02 2026 + MAKE THE DIR : OUT.CaOMgO/ + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz (x2) + WARNING: some of potential function is set to zero cause of less than 1e-30. + WARNING: some of potential function is set to zero cause of less than 1e-30. + WARNING: some of potential function is set to zero cause of less than 1e-30. + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + Warning: the number of valence electrons in pseudopotential > 2 for Ca: [Ar] 4s2 + Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. + If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + UNIFORM GRID DIM : 64 * 64 * 64 + UNIFORM GRID DIM(BIG): 16 * 16 * 16 + DONE(0.217169 SEC) : SYMMETRY + DONE(0.217265 SEC) : SETUP UNITCELL + DONE(0.356045 SEC) : INIT K-POINTS + ---------------------------------------------------------------- + Cell relaxation calculations + ---------------------------------------------------------------- + SPIN KPOINTS PROCESSES THREADS/PROC THREADS/TOTAL + 1 6 24 1 24 + ---------------------------------------------------------------- + Use Systematically Improvable Atomic bases + ---------------------------------------------------------------- + TOTAL NBASE 82 + ELEMENT ORBITALS NBASE NATOM + Ca 4s2p1d-10au 15 1 + Mg 2s1p-9au 5 3 + O 2s2p1d-6au 13 4 + ---------------------------------------------------------------- + Initial plane wave basis and FFT box + ---------------------------------------------------------------- + DONE(0.362946 SEC) : INIT PLANEWAVE + START CHARGE : ATOMIC + DONE(1.00352 SEC) : CHARGE + DONE(1.03523 SEC) : POTENTIALS + + ================================================================ + RELAX STEP: 1 (CELL_CHANGE# 1 IONS_CHANGE# 1) + ================================================================ + DONE(1.26692 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -2.93596914e+03 0.00000000e+00 1.8614e-01 1.17 + GE2 -2.94185061e+03 -5.88146844e+00 1.4724e-01 1.11 + GE3 -2.94519551e+03 -3.34489377e+00 2.4153e-02 1.09 + GE4 -2.94518081e+03 1.46975766e-02 6.9436e-03 1.10 + GE5 -2.94519447e+03 -1.36666289e-02 2.5301e-03 1.10 + GE6 -2.94519600e+03 -1.52151572e-03 3.5330e-04 1.10 + GE7 -2.94519601e+03 -1.77067656e-05 6.5157e-05 1.10 + GE8 -2.94519601e+03 -1.03521546e-07 1.4383e-05 1.10 + GE9 -2.94519601e+03 -3.22667874e-08 1.0005e-06 1.10 + GE10 -2.94519601e+03 -3.48027476e-11 1.3840e-07 1.10 + GE11 -2.94519601e+03 7.73394390e-13 1.1678e-08 1.11 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 342.7980527818 -0.0000000000 -0.0000000000 + 0.0000000000 353.9776685986 -0.0000000000 + -0.0000000000 -0.0000000000 353.9776685986 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 350.251130 kbar + ETOT DIFF (eV) : 0.000000 + LARGEST GRAD (eV/Angstrom) : 2.324712 + DONE(14.997895 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 2 (CELL_CHANGE# 2 IONS_CHANGE# 1) + ================================================================ + DONE(15.059319 SEC) : LOCAL POTENTIAL + DONE(15.106432 SEC) : SYMMETRY + DONE(15.106747 SEC) : INIT K-POINTS + DONE(15.371772 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -2.94654124e+03 0.00000000e+00 1.6599e-02 0.83 + GE2 -2.94656868e+03 -2.74408744e-02 5.8445e-03 0.74 + GE3 -2.94657938e+03 -1.07077639e-02 3.3277e-03 0.74 + GE4 -2.94658268e+03 -3.29283564e-03 1.0866e-03 0.74 + GE5 -2.94658292e+03 -2.41537629e-04 5.6113e-04 0.74 + GE6 -2.94658299e+03 -7.10321077e-05 4.8577e-05 0.75 + GE7 -2.94658299e+03 -8.39972046e-08 5.7236e-06 0.73 + GE8 -2.94658299e+03 -6.42304041e-10 8.1257e-07 0.74 + GE9 -2.94658299e+03 -2.55220149e-11 4.7815e-08 0.75 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -89.2385392448 -0.0000000000 -0.0000000000 + -0.0000000000 -63.4107196213 -0.0000000000 + 0.0000000000 -0.0000000000 -63.4107196213 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -72.019993 kbar + ETOT DIFF (eV) : -1.386976 + LARGEST GRAD (eV/Angstrom) : 0.209016 + DONE(23.715016 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 3 (CELL_CHANGE# 3 IONS_CHANGE# 1) + ================================================================ + DONE(23.776460 SEC) : LOCAL POTENTIAL + DONE(23.823779 SEC) : SYMMETRY + DONE(23.824114 SEC) : INIT K-POINTS + DONE(24.105564 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -2.94662594e+03 0.00000000e+00 2.0679e-02 0.89 + GE2 -2.94667443e+03 -4.84965453e-02 6.8075e-03 0.80 + GE3 -2.94668813e+03 -1.36983552e-02 3.6776e-03 0.80 + GE4 -2.94669236e+03 -4.22520086e-03 1.1810e-03 0.80 + GE5 -2.94669267e+03 -3.12540423e-04 5.6723e-04 0.79 + GE6 -2.94669276e+03 -9.07692211e-05 5.1137e-05 0.80 + GE7 -2.94669276e+03 -5.08108514e-08 6.4139e-06 0.79 + GE8 -2.94669276e+03 -1.10634068e-09 9.7281e-07 0.80 + GE9 -2.94669276e+03 -3.40293532e-11 5.6008e-08 0.81 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -23.5169643962 0.0000000000 0.0000000000 + -0.0000000000 3.3287030315 0.0000000000 + -0.0000000000 0.0000000000 3.3287030315 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -5.619853 kbar + ETOT DIFF (eV) : -0.109770 + LARGEST GRAD (eV/Angstrom) : 0.512285 + DONE(33.053141 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 4 (CELL_CHANGE# 4 IONS_CHANGE# 1) + ================================================================ + DONE(33.114383 SEC) : LOCAL POTENTIAL + DONE(33.161381 SEC) : SYMMETRY + DONE(33.161659 SEC) : INIT K-POINTS + DONE(33.442127 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -2.94669010e+03 0.00000000e+00 4.2413e-03 0.89 + GE2 -2.94669194e+03 -1.84417248e-03 1.7763e-03 0.80 + GE3 -2.94669276e+03 -8.16432388e-04 6.9252e-04 0.80 + GE4 -2.94669284e+03 -7.67629014e-05 1.7842e-04 0.80 + GE5 -2.94669285e+03 -7.26374912e-06 1.1271e-04 0.80 + GE6 -2.94669285e+03 -3.44411277e-06 1.1375e-05 0.80 + GE7 -2.94669285e+03 -4.32327464e-09 1.2951e-06 0.80 + GE8 -2.94669285e+03 -3.78963251e-11 2.0952e-07 0.80 + GE9 -2.94669285e+03 3.48027476e-12 1.1731e-08 0.81 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -25.2585833015 0.0000000000 0.0000000000 + 0.0000000000 1.5781138558 -0.0000000000 + 0.0000000000 -0.0000000000 1.5781138558 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -7.367452 kbar + ETOT DIFF (eV) : -0.000090 + LARGEST GRAD (eV/Angstrom) : 0.504108 + DONE(42.385753 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 5 (CELL_CHANGE# 5 IONS_CHANGE# 1) + ================================================================ + DONE(42.446876 SEC) : LOCAL POTENTIAL + DONE(42.494062 SEC) : SYMMETRY + DONE(42.494339 SEC) : INIT K-POINTS + DONE(42.775263 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -2.94671487e+03 0.00000000e+00 2.2640e-03 0.89 + GE2 -2.94671551e+03 -6.36489082e-04 6.2429e-04 0.80 + GE3 -2.94671552e+03 -1.58604060e-05 3.4279e-04 0.80 + GE4 -2.94671556e+03 -4.33452196e-05 1.3473e-04 0.80 + GE5 -2.94671557e+03 -5.47725757e-06 3.7584e-05 0.80 + GE6 -2.94671557e+03 -4.23362663e-07 9.4270e-06 0.81 + GE7 -2.94671557e+03 -8.84067128e-09 6.2293e-07 0.80 + GE8 -2.94671557e+03 -2.74555009e-11 7.9248e-08 0.82 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -14.5141934993 -0.0000000000 -0.0000000000 + 0.0000000000 3.2657363549 0.0000000000 + -0.0000000000 0.0000000000 3.2657363549 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -2.660907 kbar + ETOT DIFF (eV) : -0.022722 + LARGEST GRAD (eV/Angstrom) : 0.289186 + DONE(50.965095 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 6 (CELL_CHANGE# 6 IONS_CHANGE# 1) + ================================================================ + DONE(51.026599 SEC) : LOCAL POTENTIAL + DONE(51.073600 SEC) : SYMMETRY + DONE(51.073922 SEC) : INIT K-POINTS + DONE(51.360191 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -2.94672582e+03 0.00000000e+00 6.3928e-04 0.91 + GE2 -2.94672587e+03 -5.13139053e-05 1.7631e-04 0.81 + GE3 -2.94672588e+03 -7.16374729e-07 1.0466e-04 0.81 + GE4 -2.94672588e+03 -2.61348797e-06 4.5918e-05 0.81 + GE5 -2.94672588e+03 -3.63337204e-07 3.6136e-06 0.81 + GE6 -2.94672588e+03 -6.53904957e-10 2.8582e-06 0.81 + GE7 -2.94672588e+03 -1.77378003e-09 1.6083e-07 0.81 + GE8 -2.94672588e+03 -2.32018317e-12 2.1564e-08 0.82 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 2.1471662842 0.0000000000 0.0000000000 + -0.0000000000 5.6068719803 -0.0000000000 + 0.0000000000 -0.0000000000 5.6068719803 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 4.453637 kbar + ETOT DIFF (eV) : -0.010308 + LARGEST GRAD (eV/Angstrom) : 0.016838 + DONE(59.605917 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 7 (CELL_CHANGE# 7 IONS_CHANGE# 1) + ================================================================ + DONE(59.667363 SEC) : LOCAL POTENTIAL + DONE(59.714408 SEC) : SYMMETRY + DONE(59.714725 SEC) : INIT K-POINTS + DONE(59.996451 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -2.94672523e+03 0.00000000e+00 2.7491e-03 0.89 + GE2 -2.94672624e+03 -1.01269983e-03 7.7973e-04 0.80 + GE3 -2.94672628e+03 -3.62651188e-05 4.5182e-04 0.81 + GE4 -2.94672635e+03 -6.70909518e-05 1.5454e-04 0.81 + GE5 -2.94672636e+03 -7.57744291e-06 4.7152e-05 0.80 + GE6 -2.94672636e+03 -6.39010541e-07 1.1057e-05 0.80 + GE7 -2.94672636e+03 -1.26229565e-08 7.3279e-07 0.80 + GE8 -2.94672636e+03 -4.02165083e-11 9.8374e-08 0.83 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -1.2230830313 -0.0000000000 -0.0000000000 + 0.0000000000 -0.6266021631 0.0000000000 + 0.0000000000 0.0000000000 -0.6266021631 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.825429 kbar + ETOT DIFF (eV) : -0.000478 + LARGEST GRAD (eV/Angstrom) : 0.029569 + DONE(68.199618 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 8 (CELL_CHANGE# 8 IONS_CHANGE# 1) + ================================================================ + DONE(68.261207 SEC) : LOCAL POTENTIAL + DONE(68.308522 SEC) : SYMMETRY + DONE(68.308839 SEC) : INIT K-POINTS + DONE(68.598027 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -2.94672635e+03 0.00000000e+00 3.5957e-04 0.89 + GE2 -2.94672636e+03 -7.35320339e-06 1.6851e-04 0.80 + GE3 -2.94672637e+03 -8.64447736e-06 6.9763e-05 0.80 + GE4 -2.94672637e+03 -8.21861470e-07 1.9760e-05 0.81 + GE5 -2.94672637e+03 -1.28182386e-07 8.2372e-06 0.81 + GE6 -2.94672637e+03 -1.24984400e-08 1.1762e-06 0.81 + GE7 -2.94672637e+03 -5.41376073e-12 9.1881e-08 0.82 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -0.7281350631 0.0000000000 0.0000000000 + -0.0000000000 0.2830887507 0.0000000000 + 0.0000000000 0.0000000000 0.2830887507 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.053986 kbar + ETOT DIFF (eV) : -0.000014 + LARGEST GRAD (eV/Angstrom) : 0.027692 + DONE(75.998865 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 9 (CELL_CHANGE# 9 IONS_CHANGE# 1) + ================================================================ + DONE(76.060453 SEC) : LOCAL POTENTIAL + DONE(76.107442 SEC) : SYMMETRY + DONE(76.107757 SEC) : INIT K-POINTS + DONE(76.388704 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -2.94672643e+03 0.00000000e+00 1.5468e-04 0.90 + GE2 -2.94672643e+03 -2.21219605e-06 4.7715e-05 0.81 + GE3 -2.94672643e+03 -1.07121697e-07 3.2403e-05 0.80 + GE4 -2.94672643e+03 -3.20445911e-07 9.8551e-06 0.80 + GE5 -2.94672643e+03 -1.95958804e-08 1.0600e-06 0.81 + GE6 -2.94672643e+03 -5.52976989e-11 6.3828e-07 0.81 + GE7 -2.94672643e+03 -7.26990727e-11 3.8135e-08 0.83 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -0.2310543284 -0.0000000000 -0.0000000000 + -0.0000000000 0.0961830747 -0.0000000000 + 0.0000000000 -0.0000000000 0.0961830747 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.012896 kbar + ETOT DIFF (eV) : -0.000060 + LARGEST GRAD (eV/Angstrom) : 0.010264 + + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Geometry relaxation thresholds are reached within 8 steps. + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + TIME STATISTICS +-------------------------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +-------------------------------------------------------------------- + total 83.82 95 0.88 100.00 + Driver atomic_world 83.82 1 83.82 100.00 + ESolver_KS_LCAO before_all_runners 1.00 1 1.00 1.19 + Charge atomic_rho 1.07 18 0.06 1.28 + Relax_Driver relax_driver 82.78 1 82.78 98.76 + ESolver_KS runner 68.65 9 7.63 81.91 + ESolver_KS_LCAO before_scf 3.34 9 0.37 3.98 + Potential cal_veff 1.19 85 0.01 1.42 + PotXC cal_veff 1.07 85 0.01 1.27 + XC_Functional v_xc 1.27 103 0.01 1.52 + Symmetry_rho begin 1.06 85 0.01 1.27 + HSolverLCAO solve 62.20 76 0.82 74.22 + HamiltLCAO updateHk 30.51 456 0.07 36.41 + OperatorLCAO init 30.51 2280 0.01 36.40 + Veff contributeHR 29.72 76 0.39 35.46 + Gint cal_gint_vl 29.72 76 0.39 35.46 + Gint hr_gint_to_hR 2.52 76 0.03 3.01 + HSolverLCAO hamiltSolvePsiK 4.76 456 0.01 5.68 + DiagoElpa elpa_solve 4.00 456 0.01 4.77 + LCAO_domain dm2rho 26.53 76 0.35 31.66 + Gint cal_gint_rho 25.06 76 0.33 29.89 + Gint dm_2d_to_gint 1.07 85 0.01 1.28 + ESolver_KS_LCAO cal_force 14.11 9 1.57 16.83 + Force_Stress_LCAO getForceStress 14.10 9 1.57 16.83 + Stress stress_loc 2.15 9 0.24 2.56 + Stress stress_cc 2.84 9 0.32 3.39 + Gint cal_gint_fvl 6.13 9 0.68 7.31 +-------------------------------------------------------------------- + + + START Time : Fri Jun 26 14:57:02 2026 + FINISH Time : Fri Jun 26 14:58:26 2026 + TOTAL Time : 84 + SEE INFORMATION IN : OUT.CaOMgO/ diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/20/str.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/20/str.out new file mode 100644 index 00000000000..bb69c3bde87 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/20/str.out @@ -0,0 +1,14 @@ +4.194000 0.000000 0.000000 +0.000000 4.194000 0.000000 +0.000000 0.000000 4.194000 +-1.000000 -0.500000 0.500000 +-1.000000 0.500000 -0.500000 +1.000000 -0.500000 -0.500000 +-1.000000 -0.500000 -0.500000 Mg +-0.500000 -0.500000 -0.500000 O +-0.500000 -0.000000 -0.500000 Mg +-1.000000 -0.500000 0.000000 O +-0.500000 -0.500000 -0.000000 Mg +-1.000000 0.000000 -0.500000 O +0.000000 -0.500000 -0.500000 Ca +0.500000 -0.500000 -0.500000 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/20/str_relax.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/20/str_relax.out new file mode 100644 index 00000000000..c9e69d571cc --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/20/str_relax.out @@ -0,0 +1,14 @@ +-4.38437213 -2.23584986 2.23584986 +-4.38437213 2.23584986 -2.23584986 +4.38437213 -2.23584986 -2.23584986 +1 0 0 +0 1 0 +0 0 1 +0.5 0.5 0 Ca +0 0 0 Mg +0.25 0.75 0.5 Mg +0.75 0.25 0.5 Mg +0.7636463798000001 0.7636463798000001 0 O +0 0.5 0.5 O +0.5 0 0.5 O +0.2363536202 0.2363536202 0 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/22/INPUT b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/22/INPUT new file mode 100644 index 00000000000..b2e869024c5 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/22/INPUT @@ -0,0 +1,9 @@ +INPUT_PARAMETERS +suffix CaOMgO +calculation cell-relax +ecutwfc 100 +basis_type lcao +kspacing 0.5 +scf_nmax 100 +pseudo_dir /home/chenshengjun/ABACUS-pot/apns-pseudopotentials-v1 +orbital_dir /home/chenshengjun/ABACUS-pot/apns-orbitals-efficiency-v1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/22/KPT b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/22/KPT new file mode 100644 index 00000000000..76cd36e5a4e --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/22/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +3 2 2 0 0 0 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/22/STRU b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/22/STRU new file mode 100644 index 00000000000..9373e7eed3f --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/22/STRU @@ -0,0 +1,40 @@ +ATOMIC_SPECIES +Ca 40.078 Ca.upf +Mg 24.305 Mg.PD04.PBE.UPF +O 15.999 O.upf + +NUMERICAL_ORBITAL +Ca_gga_10au_100Ry_4s2p1d.orb +Mg_gga_9au_100Ry_2s1p.orb +O_gga_6au_100Ry_2s2p1d.orb + +LATTICE_CONSTANT +1.889726 + +LATTICE_VECTORS +0.000000000 -2.097000000 -2.097000000 +-4.194000000 0.000000000 0.000000000 +0.000000000 4.194000000 -4.194000000 + +ATOMIC_POSITIONS +Direct + +Ca +0.0 +2 +0.500000000 0.500000000 0.750000000 1 1 1 +1.000000000 1.000000000 0.500000000 1 1 1 + +Mg +0.0 +2 +0.500000000 0.500000000 0.250000000 1 1 1 +1.000000000 1.000000000 1.000000000 1 1 1 + +O +0.0 +4 +0.500000000 1.000000000 0.250000000 1 1 1 +1.000000000 0.500000000 1.000000000 1 1 1 +0.500000000 1.000000000 0.750000000 1 1 1 +1.000000000 0.500000000 0.500000000 1 1 1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/22/energy b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/22/energy new file mode 100644 index 00000000000..ca450479946 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/22/energy @@ -0,0 +1 @@ +-3973.5424925746056033 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/22/log.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/22/log.out new file mode 100644 index 00000000000..45a50e11ac4 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/22/log.out @@ -0,0 +1,470 @@ + + ABACUS v3.11.0-beta.4 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: unknown + + Fri Jun 26 14:58:32 2026 + MAKE THE DIR : OUT.CaOMgO/ + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz (x2) + WARNING: some of potential function is set to zero cause of less than 1e-30. + WARNING: some of potential function is set to zero cause of less than 1e-30. + WARNING: some of potential function is set to zero cause of less than 1e-30. + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + Warning: the number of valence electrons in pseudopotential > 2 for Ca: [Ar] 4s2 + Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. + If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + UNIFORM GRID DIM : 36 * 54 * 72 + UNIFORM GRID DIM(BIG): 9 * 18 * 24 + DONE(0.203638 SEC) : SYMMETRY + DONE(0.203735 SEC) : SETUP UNITCELL + DONE(0.341612 SEC) : INIT K-POINTS + ---------------------------------------------------------------- + Cell relaxation calculations + ---------------------------------------------------------------- + SPIN KPOINTS PROCESSES THREADS/PROC THREADS/TOTAL + 1 8 24 1 24 + ---------------------------------------------------------------- + Use Systematically Improvable Atomic bases + ---------------------------------------------------------------- + TOTAL NBASE 92 + ELEMENT ORBITALS NBASE NATOM + Ca 4s2p1d-10au 15 2 + Mg 2s1p-9au 5 2 + O 2s2p1d-6au 13 4 + ---------------------------------------------------------------- + Initial plane wave basis and FFT box + ---------------------------------------------------------------- + DONE(0.346351 SEC) : INIT PLANEWAVE + START CHARGE : ATOMIC + DONE(0.996344 SEC) : CHARGE + DONE(1.03391 SEC) : POTENTIALS + + ================================================================ + RELAX STEP: 1 (CELL_CHANGE# 1 IONS_CHANGE# 1) + ================================================================ + DONE(1.25084 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.95965207e+03 0.00000000e+00 1.5548e-01 0.89 + GE2 -3.96513092e+03 -5.47884700e+00 1.3411e-01 0.75 + GE3 -3.96961438e+03 -4.48345843e+00 1.9815e-02 0.76 + GE4 -3.96959903e+03 1.53474772e-02 9.6100e-03 0.76 + GE5 -3.96962232e+03 -2.32876944e-02 3.5286e-03 0.75 + GE6 -3.96962579e+03 -3.46602036e-03 5.7055e-04 0.76 + GE7 -3.96962584e+03 -5.63196669e-05 1.2095e-04 0.75 + GE8 -3.96962584e+03 -2.55603134e-06 5.0828e-05 0.75 + GE9 -3.96962584e+03 -2.51760756e-07 1.0402e-05 0.75 + GE10 -3.96962584e+03 -2.35413518e-08 6.8400e-07 0.75 + GE11 -3.96962584e+03 -6.88321007e-11 4.5723e-08 0.77 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 640.2690057689 0.0000000000 0.0000000000 + -0.0000000000 603.5489564208 11.8680264029 + -0.0000000000 11.8680264029 603.5489564208 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 615.788973 kbar + ETOT DIFF (eV) : 0.000000 + LARGEST GRAD (eV/Angstrom) : 2.125335 + DONE(10.959549 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 2 (CELL_CHANGE# 2 IONS_CHANGE# 1) + ================================================================ + DONE(11.028789 SEC) : LOCAL POTENTIAL + DONE(11.076284 SEC) : SYMMETRY + DONE(11.076633 SEC) : INIT K-POINTS + DONE(11.357580 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97254877e+03 0.00000000e+00 1.0511e-02 0.75 + GE2 -3.97258980e+03 -4.10241261e-02 4.2167e-03 0.63 + GE3 -3.97259483e+03 -5.03570310e-03 1.6030e-03 0.63 + GE4 -3.97259622e+03 -1.38531963e-03 6.1227e-04 0.63 + GE5 -3.97259626e+03 -4.33356752e-05 1.9722e-04 0.63 + GE6 -3.97259627e+03 -7.90644643e-06 6.3682e-05 0.63 + GE7 -3.97259627e+03 -5.27164951e-07 1.1523e-05 0.63 + GE8 -3.97259627e+03 -1.17989048e-08 2.0444e-06 0.63 + GE9 -3.97259627e+03 -1.22196314e-10 1.9404e-07 0.63 + GE10 -3.97259627e+03 -6.96054951e-12 1.6886e-08 0.64 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 248.0346562892 0.0000000000 0.0000000000 + 0.0000000000 209.3655427496 -0.1174112648 + 0.0000000000 -0.1174112648 209.3655427496 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 222.255247 kbar + ETOT DIFF (eV) : -2.970424 + LARGEST GRAD (eV/Angstrom) : 0.973794 + DONE(19.356947 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 3 (CELL_CHANGE# 3 IONS_CHANGE# 1) + ================================================================ + DONE(19.426623 SEC) : LOCAL POTENTIAL + DONE(19.474017 SEC) : SYMMETRY + DONE(19.474372 SEC) : INIT K-POINTS + DONE(19.736561 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97337377e+03 0.00000000e+00 3.9380e-03 0.68 + GE2 -3.97337819e+03 -4.42343824e-03 1.5777e-03 0.55 + GE3 -3.97337901e+03 -8.15791716e-04 8.1234e-04 0.55 + GE4 -3.97337932e+03 -3.13916921e-04 1.8318e-04 0.55 + GE5 -3.97337932e+03 -3.03866501e-06 4.6197e-05 0.55 + GE6 -3.97337932e+03 -4.03114038e-07 2.1335e-05 0.56 + GE7 -3.97337932e+03 -8.73146799e-08 3.9133e-06 0.55 + GE8 -3.97337932e+03 -1.98994377e-09 9.4449e-07 0.56 + GE9 -3.97337932e+03 -4.25366915e-11 8.0083e-08 0.57 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 72.8905157463 0.0000000000 0.0000000000 + 0.0000000000 37.4396771509 -3.5270222023 + 0.0000000000 -3.5270222023 37.4396771509 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 49.256623 kbar + ETOT DIFF (eV) : -0.783056 + LARGEST GRAD (eV/Angstrom) : 0.436174 + DONE(26.370941 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 4 (CELL_CHANGE# 4 IONS_CHANGE# 1) + ================================================================ + DONE(26.440169 SEC) : LOCAL POTENTIAL + DONE(26.487254 SEC) : SYMMETRY + DONE(26.487608 SEC) : INIT K-POINTS + DONE(26.740823 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97344451e+03 0.00000000e+00 4.6620e-03 0.67 + GE2 -3.97345181e+03 -7.30234764e-03 2.1342e-03 0.53 + GE3 -3.97345349e+03 -1.67976221e-03 6.6266e-04 0.53 + GE4 -3.97345364e+03 -1.49777667e-04 2.9980e-04 0.53 + GE5 -3.97345365e+03 -8.51640325e-06 1.2363e-04 0.54 + GE6 -3.97345365e+03 -4.62186443e-06 3.7488e-05 0.53 + GE7 -3.97345365e+03 -1.05957352e-07 5.3390e-06 0.53 + GE8 -3.97345365e+03 -2.21113456e-09 1.2218e-06 0.53 + GE9 -3.97345365e+03 -5.25908185e-11 1.1638e-07 0.54 + GE10 -3.97345365e+03 3.09357756e-12 1.2483e-08 0.55 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 23.4462626356 0.0000000000 0.0000000000 + 0.0000000000 -10.2775248169 -4.3856820909 + -0.0000000000 -4.3856820909 -10.2775248169 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.963738 kbar + ETOT DIFF (eV) : -0.074330 + LARGEST GRAD (eV/Angstrom) : 0.332768 + DONE(33.708131 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 5 (CELL_CHANGE# 5 IONS_CHANGE# 1) + ================================================================ + DONE(33.777579 SEC) : LOCAL POTENTIAL + DONE(33.825320 SEC) : SYMMETRY + DONE(33.825677 SEC) : INIT K-POINTS + DONE(34.075097 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97331196e+03 0.00000000e+00 2.9383e-03 0.61 + GE2 -3.97331453e+03 -2.56884800e-03 1.9281e-03 0.49 + GE3 -3.97331545e+03 -9.22597875e-04 3.6195e-04 0.49 + GE4 -3.97331545e+03 1.21589199e-06 1.3319e-04 0.49 + GE5 -3.97331545e+03 -1.48335961e-06 5.3852e-05 0.49 + GE6 -3.97331545e+03 -1.53875399e-06 2.4592e-05 0.49 + GE7 -3.97331545e+03 -5.32242285e-08 3.0523e-06 0.49 + GE8 -3.97331545e+03 -7.60246686e-10 7.6109e-07 0.49 + GE9 -3.97331545e+03 -1.77880710e-11 7.3210e-08 0.50 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -54.8105738925 0.0000000000 0.0000000000 + 0.0000000000 -84.6259066666 -5.6240337305 + 0.0000000000 -5.6240337305 -84.6259066666 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -74.687462 kbar + ETOT DIFF (eV) : 0.138204 + LARGEST GRAD (eV/Angstrom) : 0.359385 + DONE(40.036042 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 6 (CELL_CHANGE# 6 IONS_CHANGE# 1) + ================================================================ + DONE(40.105532 SEC) : LOCAL POTENTIAL + DONE(40.152956 SEC) : SYMMETRY + DONE(40.153334 SEC) : INIT K-POINTS + DONE(40.403634 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97342968e+03 0.00000000e+00 6.8952e-03 0.63 + GE2 -3.97344559e+03 -1.59028035e-02 4.6000e-03 0.51 + GE3 -3.97345056e+03 -4.97609621e-03 9.8295e-04 0.52 + GE4 -3.97345055e+03 1.05905697e-05 3.6061e-04 0.52 + GE5 -3.97345056e+03 -1.10805150e-05 1.1891e-04 0.51 + GE6 -3.97345057e+03 -7.56484277e-06 6.1883e-05 0.51 + GE7 -3.97345057e+03 -3.58978740e-07 7.5069e-06 0.51 + GE8 -3.97345057e+03 -5.19024975e-09 1.8145e-06 0.52 + GE9 -3.97345057e+03 -1.13688975e-10 1.8100e-07 0.51 + GE10 -3.97345057e+03 7.73394390e-13 2.6272e-08 0.52 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -27.4599204859 0.0000000000 0.0000000000 + -0.0000000000 -52.8721482329 -5.4699134668 + -0.0000000000 -5.4699134668 -52.8721482329 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -44.401406 kbar + ETOT DIFF (eV) : -0.135120 + LARGEST GRAD (eV/Angstrom) : 0.259775 + DONE(47.104263 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 7 (CELL_CHANGE# 7 IONS_CHANGE# 1) + ================================================================ + DONE(47.173560 SEC) : LOCAL POTENTIAL + DONE(47.220746 SEC) : SYMMETRY + DONE(47.221085 SEC) : INIT K-POINTS + DONE(47.477004 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97352107e+03 0.00000000e+00 3.9529e-04 0.65 + GE2 -3.97352108e+03 -8.15233557e-06 1.0483e-04 0.53 + GE3 -3.97352108e+03 -2.18540914e-06 1.0649e-04 0.54 + GE4 -3.97352108e+03 -2.19011293e-06 1.4595e-05 0.53 + GE5 -3.97352108e+03 -3.89636094e-09 5.3423e-06 0.53 + GE6 -3.97352108e+03 -7.54755586e-09 2.6081e-06 0.53 + GE7 -3.97352108e+03 -1.16473195e-09 2.4168e-07 0.53 + GE8 -3.97352108e+03 -3.09357756e-12 6.4017e-08 0.55 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 11.3508063931 0.0000000000 0.0000000000 + 0.0000000000 -5.0163917979 -5.3171766063 + 0.0000000000 -5.3171766063 -5.0163917979 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.439341 kbar + ETOT DIFF (eV) : -0.070513 + LARGEST GRAD (eV/Angstrom) : 0.178855 + DONE(53.339743 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 8 (CELL_CHANGE# 8 IONS_CHANGE# 1) + ================================================================ + DONE(53.408828 SEC) : LOCAL POTENTIAL + DONE(53.455166 SEC) : SYMMETRY + DONE(53.455512 SEC) : INIT K-POINTS + DONE(53.707889 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97352094e+03 0.00000000e+00 1.7854e-03 0.65 + GE2 -3.97352131e+03 -3.73313447e-04 1.0016e-03 0.54 + GE3 -3.97352158e+03 -2.64552482e-04 3.3884e-04 0.54 + GE4 -3.97352158e+03 -9.05565558e-06 5.6439e-05 0.53 + GE5 -3.97352158e+03 -2.55604526e-07 3.1440e-05 0.53 + GE6 -3.97352158e+03 -1.63835868e-07 9.3531e-06 0.54 + GE7 -3.97352158e+03 -2.65885257e-08 1.4379e-06 0.53 + GE8 -3.97352158e+03 -2.11910063e-10 3.4227e-07 0.54 + GE9 -3.97352158e+03 -6.18715512e-12 5.2674e-08 0.57 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 15.3888413156 0.0000000000 0.0000000000 + 0.0000000000 0.1433580953 -5.3038238793 + 0.0000000000 -5.3038238793 0.1433580953 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 5.225186 kbar + ETOT DIFF (eV) : -0.000501 + LARGEST GRAD (eV/Angstrom) : 0.188165 + DONE(60.149298 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 9 (CELL_CHANGE# 9 IONS_CHANGE# 1) + ================================================================ + DONE(60.218672 SEC) : LOCAL POTENTIAL + DONE(60.265959 SEC) : SYMMETRY + DONE(60.266310 SEC) : INIT K-POINTS + DONE(60.520242 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97352993e+03 0.00000000e+00 1.0749e-03 0.65 + GE2 -3.97353023e+03 -3.01671654e-04 4.7372e-04 0.54 + GE3 -3.97353032e+03 -9.02526397e-05 1.4232e-04 0.54 + GE4 -3.97353032e+03 -4.81466005e-06 3.6061e-05 0.54 + GE5 -3.97353032e+03 -1.72234931e-07 1.9270e-05 0.54 + GE6 -3.97353032e+03 -1.85199341e-07 5.2129e-06 0.54 + GE7 -3.97353032e+03 -3.31322157e-09 8.4184e-07 0.53 + GE8 -3.97353032e+03 -6.80587063e-11 1.2181e-07 0.54 + GE9 -3.97353032e+03 0.00000000e+00 1.8007e-08 0.55 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 11.3177853950 0.0000000000 0.0000000000 + -0.0000000000 0.6642357150 -4.1419421451 + -0.0000000000 -4.1419421451 0.6642357150 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 4.215419 kbar + ETOT DIFF (eV) : -0.008739 + LARGEST GRAD (eV/Angstrom) : 0.150619 + DONE(66.959687 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 10 (CELL_CHANGE# 10 IONS_CHANGE# 1) + ================================================================ + DONE(67.029018 SEC) : LOCAL POTENTIAL + DONE(67.076722 SEC) : SYMMETRY + DONE(67.077071 SEC) : INIT K-POINTS + DONE(67.329878 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97354095e+03 0.00000000e+00 1.9085e-03 0.65 + GE2 -3.97354170e+03 -7.48199879e-04 7.6534e-04 0.53 + GE3 -3.97354196e+03 -2.63457400e-04 2.9696e-04 0.54 + GE4 -3.97354199e+03 -2.18940156e-05 5.6579e-05 0.53 + GE5 -3.97354199e+03 -5.37118537e-07 3.7110e-05 0.53 + GE6 -3.97354199e+03 -5.96634329e-07 7.6352e-06 0.54 + GE7 -3.97354199e+03 -9.01468501e-09 1.3112e-06 0.53 + GE8 -3.97354199e+03 -1.37664201e-10 1.5909e-07 0.53 + GE9 -3.97354199e+03 -3.09357756e-12 2.5673e-08 0.54 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 0.4887023615 0.0000000000 0.0000000000 + -0.0000000000 2.8054396550 -0.8538035183 + -0.0000000000 -0.8538035183 2.8054396550 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 2.033194 kbar + ETOT DIFF (eV) : -0.011664 + LARGEST GRAD (eV/Angstrom) : 0.041452 + DONE(73.734023 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 11 (CELL_CHANGE# 11 IONS_CHANGE# 1) + ================================================================ + DONE(73.803034 SEC) : LOCAL POTENTIAL + DONE(73.850177 SEC) : SYMMETRY + DONE(73.850536 SEC) : INIT K-POINTS + DONE(74.105311 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97354023e+03 0.00000000e+00 2.8511e-03 0.66 + GE2 -3.97354168e+03 -1.44350551e-03 1.1368e-03 0.53 + GE3 -3.97354228e+03 -6.05080005e-04 4.6918e-04 0.54 + GE4 -3.97354233e+03 -5.10592881e-05 8.5848e-05 0.54 + GE5 -3.97354233e+03 -1.41647260e-06 6.0140e-05 0.54 + GE6 -3.97354234e+03 -1.42511605e-06 1.1330e-05 0.54 + GE7 -3.97354234e+03 -1.93101111e-08 2.1163e-06 0.54 + GE8 -3.97354234e+03 -3.06264179e-10 2.9762e-07 0.53 + GE9 -3.97354234e+03 -8.50733829e-12 5.6991e-08 0.55 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -0.2397945510 0.0000000000 0.0000000000 + 0.0000000000 0.0933057247 -0.5725865276 + -0.0000000000 -0.5725865276 0.0933057247 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.017728 kbar + ETOT DIFF (eV) : -0.000349 + LARGEST GRAD (eV/Angstrom) : 0.022770 + DONE(80.539382 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 12 (CELL_CHANGE# 12 IONS_CHANGE# 1) + ================================================================ + DONE(80.608470 SEC) : LOCAL POTENTIAL + DONE(80.654872 SEC) : SYMMETRY + DONE(80.655215 SEC) : INIT K-POINTS + DONE(80.915106 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97354234e+03 0.00000000e+00 2.2033e-04 0.66 + GE2 -3.97354235e+03 -1.30223908e-05 8.4575e-05 0.53 + GE3 -3.97354236e+03 -2.19678423e-06 4.3600e-05 0.54 + GE4 -3.97354236e+03 -3.77544073e-07 9.2362e-06 0.53 + GE5 -3.97354236e+03 -1.39528082e-08 6.5156e-06 0.53 + GE6 -3.97354236e+03 -5.55915888e-09 1.5188e-06 0.53 + GE7 -3.97354236e+03 -1.58545850e-10 2.3238e-07 0.54 + GE8 -3.97354236e+03 -1.00541271e-11 6.5700e-08 0.55 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -0.4218118511 0.0000000000 0.0000000000 + 0.0000000000 -0.5802049674 -0.5020296630 + 0.0000000000 -0.5020296630 -0.5802049674 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.527407 kbar + ETOT DIFF (eV) : -0.000020 + LARGEST GRAD (eV/Angstrom) : 0.018145 + DONE(86.796998 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 13 (CELL_CHANGE# 13 IONS_CHANGE# 1) + ================================================================ + DONE(86.866514 SEC) : LOCAL POTENTIAL + DONE(86.914272 SEC) : SYMMETRY + DONE(86.914619 SEC) : INIT K-POINTS + DONE(87.173661 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97354249e+03 0.00000000e+00 1.4555e-04 0.66 + GE2 -3.97354249e+03 -2.40086058e-06 4.1960e-05 0.53 + GE3 -3.97354249e+03 -7.80590052e-07 2.8569e-05 0.53 + GE4 -3.97354249e+03 -2.18166824e-07 4.3420e-06 0.53 + GE5 -3.97354249e+03 -3.88785360e-09 2.7466e-06 0.53 + GE6 -3.97354249e+03 -2.59937855e-09 6.3692e-07 0.54 + GE7 -3.97354249e+03 -6.65119176e-11 1.5873e-07 0.53 + GE8 -3.97354249e+03 -1.54678878e-12 2.4571e-08 0.55 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -0.0725833327 0.0000000000 0.0000000000 + 0.0000000000 -0.1885658930 -0.3382602418 + 0.0000000000 -0.3382602418 -0.1885658930 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.149905 kbar + ETOT DIFF (eV) : -0.000137 + LARGEST GRAD (eV/Angstrom) : 0.011390 + + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Geometry relaxation thresholds are reached within 12 steps. + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + TIME STATISTICS +-------------------------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +-------------------------------------------------------------------- + total 93.07 135 0.69 100.00 + Driver atomic_world 93.07 1 93.07 100.00 + ESolver_KS_LCAO before_all_runners 1.01 1 1.01 1.08 + Charge atomic_rho 1.79 26 0.07 1.93 + Relax_Driver relax_driver 92.03 1 92.03 98.89 + ESolver_KS runner 74.11 13 5.70 79.63 + ESolver_KS_LCAO before_scf 4.69 13 0.36 5.04 + Charge set_rho_core 0.96 13 0.07 1.03 + Symmetry_rho begin 1.63 132 0.01 1.75 + Symmetry rhog_symmetry 1.23 132 0.01 1.32 + HSolverLCAO solve 65.76 119 0.55 70.66 + HamiltLCAO updateHk 30.62 952 0.03 32.90 + OperatorLCAO init 30.61 4760 0.01 32.89 + Veff contributeHR 29.09 119 0.24 31.26 + Gint cal_gint_vl 29.09 119 0.24 31.26 + Gint hr_gint_to_hR 3.62 119 0.03 3.89 + HSolverLCAO hamiltSolvePsiK 10.65 952 0.01 11.44 + DiagoElpa elpa_solve 9.39 952 0.01 10.09 + LCAO_domain dm2rho 23.56 119 0.20 25.32 + Gint cal_gint_rho 22.09 119 0.19 23.73 + Gint dm_2d_to_gint 2.66 132 0.02 2.86 + ESolver_KS_LCAO after_scf 1.00 13 0.08 1.08 + ESolver_KS_LCAO cal_force 17.90 13 1.38 19.23 + Force_Stress_LCAO getForceStress 17.89 13 1.38 19.23 + Forces cal_force_cc 1.18 13 0.09 1.27 + Forces cal_force_scc 1.23 13 0.09 1.33 + Stress stress_loc 3.66 13 0.28 3.93 + Stress stress_cc 4.70 13 0.36 5.05 + Nonlocal cal_force_stress 1.34 13 0.10 1.44 + Gint cal_gint_fvl 4.72 13 0.36 5.07 +-------------------------------------------------------------------- + + + START Time : Fri Jun 26 14:58:32 2026 + FINISH Time : Fri Jun 26 15:00:06 2026 + TOTAL Time : 94 + SEE INFORMATION IN : OUT.CaOMgO/ diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/22/str.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/22/str.out new file mode 100644 index 00000000000..50da8844a22 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/22/str.out @@ -0,0 +1,14 @@ +4.194000 0.000000 0.000000 +0.000000 4.194000 0.000000 +0.000000 0.000000 4.194000 +0.000000 -0.500000 -0.500000 +-1.000000 0.000000 0.000000 +0.000000 1.000000 -1.000000 +-0.500000 0.000000 -0.500000 Mg +-1.000000 0.000000 -0.500000 O +-1.000000 0.500000 -1.500000 Mg +-0.500000 0.500000 -1.500000 O +-0.500000 0.500000 -1.000000 Ca +-1.000000 0.500000 -1.000000 O +-1.000000 0.000000 -1.000000 Ca +-0.500000 0.000000 -1.000000 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/22/str_relax.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/22/str_relax.out new file mode 100644 index 00000000000..a83a023807b --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/22/str_relax.out @@ -0,0 +1,14 @@ +-0 -2.26055813 -2.26055813 +-4.65196154 -0 -0 +0 4.55298467 -4.55298467 +1 0 0 +0 1 0 +0 0 1 +0.5 0.5 0.7586811393 Ca +0 0 0.4913188607 Ca +0.5 0.5 0.2427002951 Mg +0 0 0.0072997049 Mg +0.5 0 0.2299676899 O +0 0.5 0.0200323101 O +0.5 0 0.7686103701 O +0 0.5 0.4813896299 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/25/INPUT b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/25/INPUT new file mode 100644 index 00000000000..b2e869024c5 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/25/INPUT @@ -0,0 +1,9 @@ +INPUT_PARAMETERS +suffix CaOMgO +calculation cell-relax +ecutwfc 100 +basis_type lcao +kspacing 0.5 +scf_nmax 100 +pseudo_dir /home/chenshengjun/ABACUS-pot/apns-pseudopotentials-v1 +orbital_dir /home/chenshengjun/ABACUS-pot/apns-orbitals-efficiency-v1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/25/KPT b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/25/KPT new file mode 100644 index 00000000000..a50ead0ddd2 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/25/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +3 3 1 0 0 0 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/25/STRU b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/25/STRU new file mode 100644 index 00000000000..d09da528894 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/25/STRU @@ -0,0 +1,40 @@ +ATOMIC_SPECIES +Ca 40.078 Ca.upf +Mg 24.305 Mg.PD04.PBE.UPF +O 15.999 O.upf + +NUMERICAL_ORBITAL +Ca_gga_10au_100Ry_4s2p1d.orb +Mg_gga_9au_100Ry_2s1p.orb +O_gga_6au_100Ry_2s2p1d.orb + +LATTICE_CONSTANT +1.889726 + +LATTICE_VECTORS +-2.097000000 -2.097000000 0.000000000 +2.097000000 -2.097000000 0.000000000 +0.000000000 0.000000000 8.388000000 + +ATOMIC_POSITIONS +Direct + +Ca +0.0 +2 +0.500000000 0.500000000 0.750000000 1 1 1 +1.000000000 1.000000000 0.500000000 1 1 1 + +Mg +0.0 +2 +0.500000000 0.500000000 0.250000000 1 1 1 +1.000000000 1.000000000 1.000000000 1 1 1 + +O +0.0 +4 +0.500000000 0.500000000 1.000000000 1 1 1 +0.500000000 0.500000000 0.500000000 1 1 1 +1.000000000 1.000000000 0.750000000 1 1 1 +1.000000000 1.000000000 0.250000000 1 1 1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/25/energy b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/25/energy new file mode 100644 index 00000000000..11a51c85d23 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/25/energy @@ -0,0 +1 @@ +-3973.4261686920558532 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/25/log.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/25/log.out new file mode 100644 index 00000000000..f710953cebd --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/25/log.out @@ -0,0 +1,591 @@ + + ABACUS v3.11.0-beta.4 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: unknown + + Fri Jun 26 14:37:35 2026 + MAKE THE DIR : OUT.CaOMgO/ + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz (x2) + WARNING: some of potential function is set to zero cause of less than 1e-30. + WARNING: some of potential function is set to zero cause of less than 1e-30. + WARNING: some of potential function is set to zero cause of less than 1e-30. + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + Warning: the number of valence electrons in pseudopotential > 2 for Ca: [Ar] 4s2 + Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. + If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + UNIFORM GRID DIM : 36 * 36 * 108 + UNIFORM GRID DIM(BIG): 9 * 9 * 36 + DONE(0.216947 SEC) : SYMMETRY + DONE(0.217045 SEC) : SETUP UNITCELL + DONE(0.376477 SEC) : INIT K-POINTS + ---------------------------------------------------------------- + Cell relaxation calculations + ---------------------------------------------------------------- + SPIN KPOINTS PROCESSES THREADS/PROC THREADS/TOTAL + 1 3 24 1 24 + ---------------------------------------------------------------- + Use Systematically Improvable Atomic bases + ---------------------------------------------------------------- + TOTAL NBASE 92 + ELEMENT ORBITALS NBASE NATOM + Ca 4s2p1d-10au 15 2 + Mg 2s1p-9au 5 2 + O 2s2p1d-6au 13 4 + ---------------------------------------------------------------- + Initial plane wave basis and FFT box + ---------------------------------------------------------------- + DONE(0.382137 SEC) : INIT PLANEWAVE + START CHARGE : ATOMIC + DONE(1.02985 SEC) : CHARGE + DONE(1.06145 SEC) : POTENTIALS + + ================================================================ + RELAX STEP: 1 (CELL_CHANGE# 1 IONS_CHANGE# 1) + ================================================================ + DONE(1.27186 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.95962808e+03 0.00000000e+00 1.5542e-01 0.88 + GE2 -3.96458455e+03 -4.95647774e+00 1.3716e-01 0.75 + GE3 -3.96946074e+03 -4.87618157e+00 2.1132e-02 0.76 + GE4 -3.96948036e+03 -1.96249365e-02 1.4353e-02 0.75 + GE5 -3.96950327e+03 -2.29085896e-02 4.4508e-03 0.75 + GE6 -3.96950767e+03 -4.39707326e-03 8.8644e-04 0.76 + GE7 -3.96950773e+03 -5.92787442e-05 2.9904e-04 0.75 + GE8 -3.96950774e+03 -1.14492006e-05 1.1369e-04 0.75 + GE9 -3.96950774e+03 -1.18569635e-06 2.1914e-05 0.75 + GE10 -3.96950774e+03 -1.10610866e-07 2.0240e-06 0.75 + GE11 -3.96950774e+03 -4.34647647e-10 2.3666e-07 0.76 + GE12 -3.96950774e+03 -6.96054951e-12 2.2543e-08 0.77 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 625.0700906417 0.0000000000 0.0000000000 + 0.0000000000 625.0700906417 0.0000000000 + 0.0000000000 0.0000000000 600.1291002320 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 616.756427 kbar + ETOT DIFF (eV) : 0.000000 + LARGEST GRAD (eV/Angstrom) : 2.218511 + DONE(11.730371 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 2 (CELL_CHANGE# 2 IONS_CHANGE# 1) + ================================================================ + DONE(11.795866 SEC) : LOCAL POTENTIAL + DONE(11.843127 SEC) : SYMMETRY + DONE(11.843422 SEC) : INIT K-POINTS + DONE(12.124606 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97233598e+03 0.00000000e+00 9.4708e-03 0.74 + GE2 -3.97236269e+03 -2.67054093e-02 5.4125e-03 0.62 + GE3 -3.97236791e+03 -5.22288250e-03 1.3107e-03 0.61 + GE4 -3.97236890e+03 -9.92560713e-04 8.5013e-04 0.61 + GE5 -3.97236894e+03 -3.71461372e-05 3.9240e-04 0.61 + GE6 -3.97236894e+03 -1.27597700e-06 1.5919e-04 0.62 + GE7 -3.97236894e+03 -3.47272565e-06 3.1054e-05 0.61 + GE8 -3.97236894e+03 -1.22230343e-07 5.5355e-06 0.61 + GE9 -3.97236894e+03 -4.31012694e-09 3.6466e-07 0.61 + GE10 -3.97236894e+03 -2.01082541e-11 5.5637e-08 0.63 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 242.5845918653 0.0000000000 0.0000000000 + 0.0000000000 242.5845918653 -0.0000000000 + 0.0000000000 -0.0000000000 209.2677509485 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 231.478978 kbar + ETOT DIFF (eV) : -2.861204 + LARGEST GRAD (eV/Angstrom) : 1.059146 + DONE(20.002506 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 3 (CELL_CHANGE# 3 IONS_CHANGE# 1) + ================================================================ + DONE(20.068097 SEC) : LOCAL POTENTIAL + DONE(20.115123 SEC) : SYMMETRY + DONE(20.115378 SEC) : INIT K-POINTS + DONE(20.376481 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97317969e+03 0.00000000e+00 3.4980e-03 0.65 + GE2 -3.97318191e+03 -2.21910632e-03 2.0891e-03 0.53 + GE3 -3.97318384e+03 -1.92443346e-03 6.3299e-04 0.53 + GE4 -3.97318401e+03 -1.72894836e-04 2.3670e-04 0.53 + GE5 -3.97318401e+03 -6.29139322e-07 9.8344e-05 0.53 + GE6 -3.97318401e+03 -1.62305011e-06 6.3993e-05 0.53 + GE7 -3.97318401e+03 -4.44171999e-07 6.7507e-06 0.53 + GE8 -3.97318401e+03 -5.49651393e-09 2.2281e-06 0.53 + GE9 -3.97318401e+03 -6.46557710e-10 1.4605e-07 0.54 + GE10 -3.97318401e+03 6.96054951e-12 1.5595e-08 0.55 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 61.1103142303 0.0000000000 0.0000000000 + 0.0000000000 61.1103142303 0.0000000000 + 0.0000000000 0.0000000000 26.3799663097 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 49.533532 kbar + ETOT DIFF (eV) : -0.815071 + LARGEST GRAD (eV/Angstrom) : 0.587188 + DONE(27.352692 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 4 (CELL_CHANGE# 4 IONS_CHANGE# 1) + ================================================================ + DONE(27.418263 SEC) : LOCAL POTENTIAL + DONE(27.465534 SEC) : SYMMETRY + DONE(27.465828 SEC) : INIT K-POINTS + DONE(27.719412 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97324617e+03 0.00000000e+00 4.5672e-03 0.63 + GE2 -3.97325186e+03 -5.69385027e-03 2.8331e-03 0.50 + GE3 -3.97325325e+03 -1.38711388e-03 6.6579e-04 0.51 + GE4 -3.97325340e+03 -1.49758679e-04 5.0573e-04 0.51 + GE5 -3.97325341e+03 -4.93837531e-06 2.4453e-04 0.50 + GE6 -3.97325341e+03 4.40133334e-07 1.2974e-04 0.50 + GE7 -3.97325341e+03 -2.05542784e-06 1.1138e-05 0.50 + GE8 -3.97325341e+03 -1.38615477e-08 3.4347e-06 0.50 + GE9 -3.97325341e+03 -1.98375661e-09 2.5957e-07 0.51 + GE10 -3.97325341e+03 1.54678878e-12 4.0346e-08 0.52 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 12.8221559519 0.0000000000 0.0000000000 + 0.0000000000 12.8221559519 0.0000000000 + -0.0000000000 0.0000000000 -21.5378389672 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 1.368824 kbar + ETOT DIFF (eV) : -0.069393 + LARGEST GRAD (eV/Angstrom) : 0.616836 + DONE(34.398353 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 5 (CELL_CHANGE# 5 IONS_CHANGE# 1) + ================================================================ + DONE(34.463650 SEC) : LOCAL POTENTIAL + DONE(34.511023 SEC) : SYMMETRY + DONE(34.511270 SEC) : INIT K-POINTS + DONE(34.762435 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97311492e+03 0.00000000e+00 2.5460e-03 0.58 + GE2 -3.97311671e+03 -1.79942103e-03 1.7646e-03 0.46 + GE3 -3.97311738e+03 -6.68941504e-04 4.3213e-04 0.46 + GE4 -3.97311738e+03 -1.12965852e-06 1.9909e-04 0.47 + GE5 -3.97311739e+03 -8.70641774e-07 8.3259e-05 0.47 + GE6 -3.97311739e+03 -5.36652180e-07 2.8647e-05 0.47 + GE7 -3.97311739e+03 -1.21277521e-07 8.2654e-06 0.47 + GE8 -3.97311739e+03 -2.53039177e-08 1.8276e-06 0.46 + GE9 -3.97311739e+03 -6.07887991e-10 1.9626e-07 0.46 + GE10 -3.97311739e+03 -1.00541271e-11 2.4070e-08 0.49 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -63.1397066541 0.0000000000 0.0000000000 + 0.0000000000 -63.1397066541 -0.0000000000 + 0.0000000000 -0.0000000000 -95.6191684519 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -73.966194 kbar + ETOT DIFF (eV) : 0.136021 + LARGEST GRAD (eV/Angstrom) : 0.677987 + DONE(40.998543 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 6 (CELL_CHANGE# 6 IONS_CHANGE# 1) + ================================================================ + DONE(41.063977 SEC) : LOCAL POTENTIAL + DONE(41.111308 SEC) : SYMMETRY + DONE(41.111560 SEC) : INIT K-POINTS + DONE(41.360681 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97324930e+03 0.00000000e+00 6.0231e-03 0.62 + GE2 -3.97326211e+03 -1.28117683e-02 4.5030e-03 0.48 + GE3 -3.97326578e+03 -3.66227331e-03 1.3353e-03 0.48 + GE4 -3.97326577e+03 7.87939851e-06 6.1785e-04 0.48 + GE5 -3.97326577e+03 -6.09003303e-06 2.4063e-04 0.48 + GE6 -3.97326578e+03 -6.16685043e-06 1.4418e-04 0.49 + GE7 -3.97326578e+03 -2.84318726e-06 1.4130e-05 0.49 + GE8 -3.97326578e+03 -3.42528642e-08 3.7981e-06 0.48 + GE9 -3.97326578e+03 -2.39597582e-09 4.7770e-07 0.48 + GE10 -3.97326578e+03 -9.28073268e-12 5.7711e-08 0.50 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -33.9775538250 0.0000000000 -0.0000000000 + 0.0000000000 -33.9775538250 0.0000000000 + -0.0000000000 0.0000000000 -61.9525834160 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -43.302564 kbar + ETOT DIFF (eV) : -0.148398 + LARGEST GRAD (eV/Angstrom) : 0.564923 + DONE(47.816287 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 7 (CELL_CHANGE# 7 IONS_CHANGE# 1) + ================================================================ + DONE(47.882023 SEC) : LOCAL POTENTIAL + DONE(47.929372 SEC) : SYMMETRY + DONE(47.929667 SEC) : INIT K-POINTS + DONE(48.181890 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97334968e+03 0.00000000e+00 6.0893e-04 0.62 + GE2 -3.97334972e+03 -4.43578667e-05 3.1765e-04 0.51 + GE3 -3.97334973e+03 -1.69020858e-06 1.2540e-04 0.50 + GE4 -3.97334973e+03 -7.93977895e-06 8.4254e-05 0.50 + GE5 -3.97334973e+03 -3.96442738e-07 2.6184e-05 0.51 + GE6 -3.97334973e+03 -1.64654892e-07 6.8801e-06 0.51 + GE7 -3.97334973e+03 -7.78653472e-09 1.0786e-06 0.51 + GE8 -3.97334973e+03 -1.34570624e-10 2.3021e-07 0.51 + GE9 -3.97334973e+03 -4.64036634e-12 3.2270e-08 0.52 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 12.3120244481 0.0000000000 -0.0000000000 + 0.0000000000 12.3120244481 0.0000000000 + 0.0000000000 0.0000000000 -3.9809646456 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 6.881028 kbar + ETOT DIFF (eV) : -0.083950 + LARGEST GRAD (eV/Angstrom) : 0.387059 + DONE(54.366100 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 8 (CELL_CHANGE# 8 IONS_CHANGE# 1) + ================================================================ + DONE(54.431720 SEC) : LOCAL POTENTIAL + DONE(54.479040 SEC) : SYMMETRY + DONE(54.479327 SEC) : INIT K-POINTS + DONE(54.730418 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97334880e+03 0.00000000e+00 2.1798e-03 0.63 + GE2 -3.97334973e+03 -9.34312945e-04 1.4483e-03 0.51 + GE3 -3.97335001e+03 -2.79546369e-04 4.9493e-04 0.51 + GE4 -3.97335003e+03 -1.93510817e-05 2.2370e-04 0.51 + GE5 -3.97335003e+03 -2.14389565e-06 5.9206e-05 0.51 + GE6 -3.97335003e+03 -1.88472114e-06 2.7474e-05 0.51 + GE7 -3.97335003e+03 -1.16897789e-07 3.1110e-06 0.51 + GE8 -3.97335003e+03 -1.23820442e-09 6.3254e-07 0.51 + GE9 -3.97335003e+03 -4.40834802e-11 1.1022e-07 0.51 + GE10 -3.97335003e+03 0.00000000e+00 1.9241e-08 0.53 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 15.9530410940 0.0000000000 0.0000000000 + 0.0000000000 15.9530410940 0.0000000000 + 0.0000000000 0.0000000000 0.7871777423 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 10.897753 kbar + ETOT DIFF (eV) : -0.000299 + LARGEST GRAD (eV/Angstrom) : 0.394294 + DONE(61.472294 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 9 (CELL_CHANGE# 9 IONS_CHANGE# 1) + ================================================================ + DONE(61.538071 SEC) : LOCAL POTENTIAL + DONE(61.585327 SEC) : SYMMETRY + DONE(61.585622 SEC) : INIT K-POINTS + DONE(61.838458 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97337264e+03 0.00000000e+00 1.7142e-03 0.63 + GE2 -3.97337314e+03 -4.97270038e-04 6.0460e-04 0.51 + GE3 -3.97337323e+03 -9.04770393e-05 2.7685e-04 0.51 + GE4 -3.97337326e+03 -2.55245238e-05 7.6760e-05 0.51 + GE5 -3.97337326e+03 -9.79789378e-07 2.3306e-05 0.51 + GE6 -3.97337326e+03 2.78197696e-08 9.6122e-06 0.51 + GE7 -3.97337326e+03 -7.24670544e-09 7.1598e-06 0.51 + GE8 -3.97337326e+03 -6.17091384e-09 1.0197e-06 0.51 + GE9 -3.97337326e+03 -1.91028414e-10 7.4435e-08 0.53 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 13.2419596172 0.0000000000 0.0000000000 + 0.0000000000 13.2419596172 -0.0000000000 + 0.0000000000 -0.0000000000 3.2665340757 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 9.916818 kbar + ETOT DIFF (eV) : -0.023226 + LARGEST GRAD (eV/Angstrom) : 0.348170 + DONE(68.032774 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 10 (CELL_CHANGE# 10 IONS_CHANGE# 1) + ================================================================ + DONE(68.098523 SEC) : LOCAL POTENTIAL + DONE(68.145826 SEC) : SYMMETRY + DONE(68.146113 SEC) : INIT K-POINTS + DONE(68.398599 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97340975e+03 0.00000000e+00 3.5484e-03 0.63 + GE2 -3.97341162e+03 -1.86262220e-03 1.2320e-03 0.51 + GE3 -3.97341205e+03 -4.34384710e-04 5.9827e-04 0.51 + GE4 -3.97341216e+03 -1.12643816e-04 1.3450e-04 0.50 + GE5 -3.97341217e+03 -3.57757086e-06 3.4591e-05 0.51 + GE6 -3.97341217e+03 3.16233232e-08 1.3451e-05 0.50 + GE7 -3.97341217e+03 -2.47664086e-08 1.1664e-05 0.51 + GE8 -3.97341217e+03 -1.67679638e-08 1.7552e-06 0.51 + GE9 -3.97341217e+03 -4.60943057e-10 9.7289e-08 0.53 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 5.7281583386 0.0000000000 0.0000000000 + 0.0000000000 5.7281583386 0.0000000000 + 0.0000000000 0.0000000000 15.7741506248 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 9.076822 kbar + ETOT DIFF (eV) : -0.038909 + LARGEST GRAD (eV/Angstrom) : 0.219283 + DONE(74.594872 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 11 (CELL_CHANGE# 11 IONS_CHANGE# 1) + ================================================================ + DONE(74.659982 SEC) : LOCAL POTENTIAL + DONE(74.707328 SEC) : SYMMETRY + DONE(74.707600 SEC) : INIT K-POINTS + DONE(74.959010 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97341077e+03 0.00000000e+00 3.8714e-03 0.62 + GE2 -3.97341298e+03 -2.20646858e-03 1.3450e-03 0.50 + GE3 -3.97341350e+03 -5.21195111e-04 6.9413e-04 0.50 + GE4 -3.97341363e+03 -1.35195617e-04 1.4337e-04 0.51 + GE5 -3.97341364e+03 -5.40921549e-06 6.7496e-05 0.51 + GE6 -3.97341364e+03 -5.41574062e-07 1.9239e-05 0.51 + GE7 -3.97341364e+03 1.34183927e-09 1.1576e-05 0.51 + GE8 -3.97341364e+03 -1.33835899e-08 1.8814e-06 0.52 + GE9 -3.97341364e+03 -5.00386171e-10 1.0062e-07 0.55 + GE10 -3.97341364e+03 -3.86697195e-12 1.3979e-08 0.52 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 3.8710580883 0.0000000000 -0.0000000000 + 0.0000000000 3.8710580883 0.0000000000 + 0.0000000000 0.0000000000 20.5899647554 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 9.444027 kbar + ETOT DIFF (eV) : -0.001473 + LARGEST GRAD (eV/Angstrom) : 0.186861 + DONE(81.713454 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 12 (CELL_CHANGE# 12 IONS_CHANGE# 1) + ================================================================ + DONE(81.779032 SEC) : LOCAL POTENTIAL + DONE(81.826295 SEC) : SYMMETRY + DONE(81.826598 SEC) : INIT K-POINTS + DONE(82.076902 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97342047e+03 0.00000000e+00 1.0227e-03 0.62 + GE2 -3.97342056e+03 -9.38505384e-05 3.6502e-04 0.50 + GE3 -3.97342061e+03 -5.11003700e-05 2.8690e-04 0.50 + GE4 -3.97342063e+03 -1.73844504e-05 4.8151e-05 0.51 + GE5 -3.97342063e+03 -7.24737829e-07 3.0858e-05 0.50 + GE6 -3.97342063e+03 -2.37073223e-07 1.0315e-05 0.50 + GE7 -3.97342063e+03 -9.74476932e-09 2.5379e-06 0.50 + GE8 -3.97342063e+03 -5.92420103e-10 5.3796e-07 0.50 + GE9 -3.97342063e+03 -3.86697195e-11 3.4706e-08 0.52 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -2.0760311166 0.0000000000 -0.0000000000 + 0.0000000000 -2.0760311166 0.0000000000 + 0.0000000000 0.0000000000 8.0612181181 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 1.303052 kbar + ETOT DIFF (eV) : -0.006988 + LARGEST GRAD (eV/Angstrom) : 0.128577 + DONE(88.231741 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 13 (CELL_CHANGE# 13 IONS_CHANGE# 1) + ================================================================ + DONE(88.297245 SEC) : LOCAL POTENTIAL + DONE(88.344507 SEC) : SYMMETRY + DONE(88.344809 SEC) : INIT K-POINTS + DONE(88.597096 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97342290e+03 0.00000000e+00 7.2574e-05 0.62 + GE2 -3.97342290e+03 -1.55804167e-06 2.8994e-05 0.50 + GE3 -3.97342290e+03 -1.06712185e-07 1.1062e-05 0.50 + GE4 -3.97342290e+03 -4.90656869e-08 5.8596e-06 0.50 + GE5 -3.97342290e+03 -6.51816792e-09 1.6371e-06 0.50 + GE6 -3.97342290e+03 2.70688037e-11 5.3320e-07 0.50 + GE7 -3.97342290e+03 -6.88321007e-11 4.7930e-07 0.50 + GE8 -3.97342290e+03 -2.78421981e-11 4.3024e-08 0.51 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -8.2294345644 0.0000000000 0.0000000000 + 0.0000000000 -8.2294345644 0.0000000000 + 0.0000000000 0.0000000000 -4.4139239249 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -6.957598 kbar + ETOT DIFF (eV) : -0.002273 + LARGEST GRAD (eV/Angstrom) : 0.088546 + DONE(94.201636 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 14 (CELL_CHANGE# 14 IONS_CHANGE# 1) + ================================================================ + DONE(94.267125 SEC) : LOCAL POTENTIAL + DONE(94.314690 SEC) : SYMMETRY + DONE(94.314980 SEC) : INIT K-POINTS + DONE(94.568218 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97342511e+03 0.00000000e+00 7.0438e-04 0.63 + GE2 -3.97342526e+03 -1.51715398e-04 4.0423e-04 0.50 + GE3 -3.97342529e+03 -2.53980026e-05 1.2599e-04 0.50 + GE4 -3.97342529e+03 -3.92165867e-07 6.9709e-05 0.50 + GE5 -3.97342529e+03 -3.55880522e-07 3.6946e-05 0.50 + GE6 -3.97342529e+03 1.32335514e-08 1.3813e-05 0.50 + GE7 -3.97342529e+03 -4.71909789e-08 1.5792e-06 0.50 + GE8 -3.97342529e+03 -2.55993543e-10 4.7657e-07 0.50 + GE9 -3.97342529e+03 -3.55761420e-11 5.1932e-08 0.52 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -3.6943412986 0.0000000000 0.0000000000 + 0.0000000000 -3.6943412986 0.0000000000 + 0.0000000000 0.0000000000 -2.7540189464 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -3.380901 kbar + ETOT DIFF (eV) : -0.002385 + LARGEST GRAD (eV/Angstrom) : 0.045630 + DONE(100.694354 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 15 (CELL_CHANGE# 15 IONS_CHANGE# 1) + ================================================================ + DONE(100.759897 SEC) : LOCAL POTENTIAL + DONE(100.807492 SEC) : SYMMETRY + DONE(100.807787 SEC) : INIT K-POINTS + DONE(101.056903 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97342586e+03 0.00000000e+00 4.5874e-05 0.62 + GE2 -3.97342586e+03 -5.61683090e-07 1.3484e-05 0.50 + GE3 -3.97342586e+03 -2.90927768e-08 6.3468e-06 0.50 + GE4 -3.97342586e+03 -1.65630143e-08 3.8191e-06 0.50 + GE5 -3.97342586e+03 -4.29465905e-09 5.3603e-07 0.50 + GE6 -3.97342586e+03 -8.89403549e-11 2.7559e-07 0.50 + GE7 -3.97342586e+03 -1.23743102e-11 4.7211e-08 0.51 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 1.1721400080 0.0000000000 0.0000000000 + 0.0000000000 1.1721400080 0.0000000000 + -0.0000000000 0.0000000000 -0.8147347903 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.509848 kbar + ETOT DIFF (eV) : -0.000577 + LARGEST GRAD (eV/Angstrom) : 0.042787 + DONE(106.179677 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 16 (CELL_CHANGE# 16 IONS_CHANGE# 1) + ================================================================ + DONE(106.244932 SEC) : LOCAL POTENTIAL + DONE(106.291988 SEC) : SYMMETRY + DONE(106.292230 SEC) : INIT K-POINTS + DONE(106.542583 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97342581e+03 0.00000000e+00 1.0871e-03 0.62 + GE2 -3.97342608e+03 -2.69260898e-04 4.5741e-04 0.50 + GE3 -3.97342612e+03 -4.87975534e-05 1.7142e-04 0.50 + GE4 -3.97342614e+03 -1.24175909e-05 7.8141e-05 0.50 + GE5 -3.97342614e+03 -1.14726793e-06 2.3682e-05 0.50 + GE6 -3.97342614e+03 -1.43056307e-07 7.7389e-06 0.50 + GE7 -3.97342614e+03 -9.74554271e-09 2.1123e-06 0.50 + GE8 -3.97342614e+03 -2.01855936e-10 3.3267e-07 0.50 + GE9 -3.97342614e+03 -1.39210990e-11 3.4813e-08 0.52 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 0.2950130908 -0.0000000000 0.0000000000 + -0.0000000000 0.2950130908 0.0000000000 + 0.0000000000 0.0000000000 -0.5163068491 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.024573 kbar + ETOT DIFF (eV) : -0.000273 + LARGEST GRAD (eV/Angstrom) : 0.019012 + DONE(112.672434 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 17 (CELL_CHANGE# 17 IONS_CHANGE# 1) + ================================================================ + DONE(112.738055 SEC) : LOCAL POTENTIAL + DONE(112.785323 SEC) : SYMMETRY + DONE(112.785628 SEC) : INIT K-POINTS + DONE(113.035875 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.97342616e+03 0.00000000e+00 1.5452e-04 0.62 + GE2 -3.97342617e+03 -5.45303525e-06 7.0353e-05 0.50 + GE3 -3.97342617e+03 -1.54664106e-06 2.4958e-05 0.50 + GE4 -3.97342617e+03 -2.95252589e-07 1.1290e-05 0.50 + GE5 -3.97342617e+03 -2.73704275e-09 4.2700e-06 0.50 + GE6 -3.97342617e+03 -1.94354010e-09 3.1784e-06 0.50 + GE7 -3.97342617e+03 -1.11832829e-09 5.6166e-07 0.50 + GE8 -3.97342617e+03 -3.24825644e-11 6.7335e-08 0.51 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -0.0291389095 -0.0000000000 0.0000000000 + -0.0000000000 -0.0291389095 0.0000000000 + -0.0000000000 0.0000000000 -0.3966759796 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.151651 kbar + ETOT DIFF (eV) : -0.000031 + LARGEST GRAD (eV/Angstrom) : 0.014299 + + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Geometry relaxation thresholds are reached within 16 steps. + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + TIME STATISTICS +------------------------------------------------------------------ + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +------------------------------------------------------------------ + total 118.67 175 0.68 100.00 + Driver atomic_world 118.67 1 118.67 100.00 + Charge atomic_rho 2.35 34 0.07 1.98 + Relax_Driver relax_driver 117.61 1 117.61 99.10 + ESolver_KS runner 93.69 17 5.51 78.95 + ESolver_KS_LCAO before_scf 6.07 17 0.36 5.11 + Charge set_rho_core 1.21 17 0.07 1.02 + Potential cal_veff 1.32 176 0.01 1.11 + XC_Functional v_xc 1.38 210 0.01 1.16 + Symmetry_rho begin 2.13 176 0.01 1.79 + Symmetry rhog_symmetry 1.58 176 0.01 1.33 + HSolverLCAO solve 82.56 159 0.52 69.57 + HamiltLCAO updateHk 42.74 477 0.09 36.02 + OperatorLCAO init 42.74 2385 0.02 36.02 + Veff contributeHR 41.04 159 0.26 34.58 + Gint cal_gint_vl 41.04 159 0.26 34.58 + Gint hr_gint_to_hR 4.33 159 0.03 3.65 + HSolverLCAO hamiltSolvePsiK 5.83 477 0.01 4.91 + DiagoElpa elpa_solve 4.83 477 0.01 4.07 + LCAO_domain dm2rho 33.44 159 0.21 28.18 + Gint cal_gint_rho 33.07 159 0.21 27.87 + Gint dm_2d_to_gint 2.76 176 0.02 2.32 + ESolver_KS_LCAO after_scf 1.22 17 0.07 1.03 + ESolver_KS_LCAO cal_force 23.88 17 1.40 20.12 + Force_Stress_LCAO getForceStress 23.87 17 1.40 20.12 + Forces cal_force_cc 1.51 17 0.09 1.28 + Forces cal_force_scc 1.56 17 0.09 1.31 + Stress stress_loc 4.69 17 0.28 3.95 + Stress stress_cc 6.08 17 0.36 5.12 + Nonlocal cal_force_stress 1.77 17 0.10 1.49 + Gint cal_gint_fvl 7.14 17 0.42 6.01 +------------------------------------------------------------------ + + + START Time : Fri Jun 26 14:37:35 2026 + FINISH Time : Fri Jun 26 14:39:34 2026 + TOTAL Time : 119 + SEE INFORMATION IN : OUT.CaOMgO/ diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/25/str.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/25/str.out new file mode 100644 index 00000000000..f823eb16ee9 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/25/str.out @@ -0,0 +1,14 @@ +4.194000 0.000000 0.000000 +0.000000 4.194000 0.000000 +0.000000 0.000000 4.194000 +-0.500000 -0.500000 0.000000 +0.500000 -0.500000 0.000000 +0.000000 -0.000000 2.000000 +0.000000 -0.500000 0.500000 Mg +-0.000000 -0.500000 2.000000 O +0.000000 -0.500000 1.500000 Ca +-0.000000 -0.500000 1.000000 O +0.000000 -1.000000 2.000000 Mg +-0.000000 -1.000000 1.500000 O +0.000000 -1.000000 1.000000 Ca +-0.000000 -1.000000 0.500000 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/25/str_relax.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/25/str_relax.out new file mode 100644 index 00000000000..d0315bfb229 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/25/str_relax.out @@ -0,0 +1,14 @@ +-2.31336215 -2.31336215 0 +2.31336215 -2.31336215 0 +0 -0 9.05523344 +1 0 0 +0 1 0 +0 0 1 +0.5 0.5 0.7612669248 Ca +0 0 0.4887330752 Ca +0.5 0.5 0.2404654741 Mg +0 0 0.0095345259 Mg +0.5 0.5 0.0135449683 O +0.5 0.5 0.4835137262 O +0 0 0.7664862738 O +0 0 0.2364550317 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/3/INPUT b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/3/INPUT new file mode 100644 index 00000000000..b2e869024c5 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/3/INPUT @@ -0,0 +1,9 @@ +INPUT_PARAMETERS +suffix CaOMgO +calculation cell-relax +ecutwfc 100 +basis_type lcao +kspacing 0.5 +scf_nmax 100 +pseudo_dir /home/chenshengjun/ABACUS-pot/apns-pseudopotentials-v1 +orbital_dir /home/chenshengjun/ABACUS-pot/apns-orbitals-efficiency-v1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/3/KPT b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/3/KPT new file mode 100644 index 00000000000..6f37ec747ed --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/3/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +3 3 2 0 0 0 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/3/STRU b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/3/STRU new file mode 100644 index 00000000000..3d88d2e211d --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/3/STRU @@ -0,0 +1,36 @@ +ATOMIC_SPECIES +Ca 40.078 Ca.upf +Mg 24.305 Mg.PD04.PBE.UPF +O 15.999 O.upf + +NUMERICAL_ORBITAL +Ca_gga_10au_100Ry_4s2p1d.orb +Mg_gga_9au_100Ry_2s1p.orb +O_gga_6au_100Ry_2s2p1d.orb + +LATTICE_CONSTANT +1.889726 + +LATTICE_VECTORS +0.000000000 -2.097000000 2.097000000 +0.000000000 2.097000000 2.097000000 +-4.194000000 0.000000000 0.000000000 + +ATOMIC_POSITIONS +Direct + +Ca +0.0 +1 +1.000000000 1.000000000 1.000000000 1 1 1 + +Mg +0.0 +1 +0.500000000 0.500000000 0.500000000 1 1 1 + +O +0.0 +2 +0.500000000 0.500000000 1.000000000 1 1 1 +1.000000000 1.000000000 0.500000000 1 1 1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/3/energy b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/3/energy new file mode 100644 index 00000000000..d94600c38fa --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/3/energy @@ -0,0 +1 @@ +-1986.5174829898192002 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/3/log.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/3/log.out new file mode 100644 index 00000000000..2f2f0d4c1d6 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/3/log.out @@ -0,0 +1,265 @@ + + ABACUS v3.11.0-beta.4 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: unknown + + Fri Jun 26 14:20:53 2026 + MAKE THE DIR : OUT.CaOMgO/ + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz (x2) + WARNING: some of potential function is set to zero cause of less than 1e-30. + WARNING: some of potential function is set to zero cause of less than 1e-30. + WARNING: some of potential function is set to zero cause of less than 1e-30. + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + Warning: the number of valence electrons in pseudopotential > 2 for Ca: [Ar] 4s2 + Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. + If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + UNIFORM GRID DIM : 36 * 36 * 54 + UNIFORM GRID DIM(BIG): 9 * 9 * 18 + DONE(0.214728 SEC) : SYMMETRY + DONE(0.214824 SEC) : SETUP UNITCELL + DONE(0.353134 SEC) : INIT K-POINTS + ---------------------------------------------------------------- + Cell relaxation calculations + ---------------------------------------------------------------- + SPIN KPOINTS PROCESSES THREADS/PROC THREADS/TOTAL + 1 6 24 1 24 + ---------------------------------------------------------------- + Use Systematically Improvable Atomic bases + ---------------------------------------------------------------- + TOTAL NBASE 46 + ELEMENT ORBITALS NBASE NATOM + Ca 4s2p1d-10au 15 1 + Mg 2s1p-9au 5 1 + O 2s2p1d-6au 13 2 + ---------------------------------------------------------------- + Initial plane wave basis and FFT box + ---------------------------------------------------------------- + DONE(0.356691 SEC) : INIT PLANEWAVE + START CHARGE : ATOMIC + DONE(0.975747 SEC) : CHARGE + DONE(0.993484 SEC) : POTENTIALS + + ================================================================ + RELAX STEP: 1 (CELL_CHANGE# 1 IONS_CHANGE# 1) + ================================================================ + DONE(1.10516 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -1.97975725e+03 0.00000000e+00 1.5592e-01 0.53 + GE2 -1.98253444e+03 -2.77719090e+00 1.3300e-01 0.43 + GE3 -1.98468531e+03 -2.15087001e+00 1.9592e-02 0.43 + GE4 -1.98467948e+03 5.82770462e-03 1.1076e-02 0.43 + GE5 -1.98469453e+03 -1.50528719e-02 3.2679e-03 0.43 + GE6 -1.98469560e+03 -1.07026917e-03 3.5769e-04 0.43 + GE7 -1.98469562e+03 -1.41559793e-05 8.0663e-05 0.43 + GE8 -1.98469562e+03 -6.60988863e-07 6.2005e-06 0.43 + GE9 -1.98469562e+03 -6.17091384e-09 1.2695e-06 0.43 + GE10 -1.98469562e+03 -1.79814196e-10 9.6818e-08 0.44 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 628.4184816959 0.0000000000 0.0000000000 + -0.0000000000 625.6750866478 -0.0000000000 + 0.0000000000 -0.0000000000 625.6750866478 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 626.589552 kbar + ETOT DIFF (eV) : 0.000000 + LARGEST GRAD (eV/Angstrom) : 0.000000 + DONE(6.199169 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 2 (CELL_CHANGE# 2 IONS_CHANGE# 1) + ================================================================ + DONE(6.231471 SEC) : LOCAL POTENTIAL + DONE(6.278317 SEC) : SYMMETRY + DONE(6.278643 SEC) : INIT K-POINTS + DONE(6.402086 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -1.98571861e+03 0.00000000e+00 1.7708e-02 0.27 + GE2 -1.98573345e+03 -1.48420546e-02 1.3363e-02 0.20 + GE3 -1.98576288e+03 -2.94298819e-02 2.7776e-03 0.20 + GE4 -1.98576290e+03 -2.43743541e-05 1.6224e-03 0.20 + GE5 -1.98576341e+03 -5.05269024e-04 5.9361e-04 0.20 + GE6 -1.98576344e+03 -2.77436030e-05 6.1921e-05 0.20 + GE7 -1.98576344e+03 -2.82157475e-08 4.0310e-06 0.20 + GE8 -1.98576344e+03 -3.05916151e-09 8.6739e-07 0.20 + GE9 -1.98576344e+03 -6.49651288e-11 4.4930e-08 0.21 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -171.2170617414 -0.0000000000 0.0000000000 + -0.0000000000 -169.5619686378 0.0000000000 + -0.0000000000 0.0000000000 -169.5619686378 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -170.113666 kbar + ETOT DIFF (eV) : -1.067817 + LARGEST GRAD (eV/Angstrom) : 0.000000 + DONE(8.965285 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 3 (CELL_CHANGE# 3 IONS_CHANGE# 1) + ================================================================ + DONE(8.997667 SEC) : LOCAL POTENTIAL + DONE(9.044627 SEC) : SYMMETRY + DONE(9.044951 SEC) : INIT K-POINTS + DONE(9.175696 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -1.98638854e+03 0.00000000e+00 2.7635e-02 0.35 + GE2 -1.98646212e+03 -7.35820159e-02 1.8888e-02 0.27 + GE3 -1.98651692e+03 -5.48018929e-02 4.2145e-03 0.27 + GE4 -1.98651685e+03 7.12757463e-05 1.6524e-03 0.27 + GE5 -1.98651740e+03 -5.46396413e-04 5.0674e-04 0.27 + GE6 -1.98651743e+03 -3.26307386e-05 7.3722e-05 0.27 + GE7 -1.98651743e+03 -5.96062791e-08 4.1653e-06 0.27 + GE8 -1.98651743e+03 -4.79891219e-10 6.7581e-07 0.29 + GE9 -1.98651743e+03 -8.58467773e-11 1.0493e-07 0.28 + GE10 -1.98651743e+03 -2.32018317e-12 1.0182e-08 0.28 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -2.7748112384 0.0000000000 0.0000000000 + 0.0000000000 -1.1855692917 0.0000000000 + -0.0000000000 0.0000000000 -1.1855692917 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -1.715317 kbar + ETOT DIFF (eV) : -0.753996 + LARGEST GRAD (eV/Angstrom) : 0.000000 + DONE(12.747833 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 4 (CELL_CHANGE# 4 IONS_CHANGE# 1) + ================================================================ + DONE(12.780325 SEC) : LOCAL POTENTIAL + DONE(12.827503 SEC) : SYMMETRY + DONE(12.827839 SEC) : INIT K-POINTS + DONE(12.961868 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -1.98649398e+03 0.00000000e+00 1.0724e-02 0.35 + GE2 -1.98650802e+03 -1.40427307e-02 9.2950e-03 0.27 + GE3 -1.98651727e+03 -9.24407725e-03 1.8813e-03 0.27 + GE4 -1.98651740e+03 -1.30587958e-04 4.5019e-04 0.27 + GE5 -1.98651743e+03 -3.26132425e-05 1.4295e-04 0.27 + GE6 -1.98651743e+03 -2.29787190e-06 2.3829e-05 0.27 + GE7 -1.98651743e+03 -9.30509461e-09 1.2350e-06 0.27 + GE8 -1.98651743e+03 -2.51353177e-11 1.0089e-07 0.27 + GE9 -1.98651743e+03 1.93348598e-12 1.8372e-08 0.28 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -2.7747697860 0.0000000000 0.0000000000 + -0.0000000000 -1.1855492727 0.0000000000 + 0.0000000000 0.0000000000 -1.1855492727 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -1.715289 kbar + ETOT DIFF (eV) : -0.000000 + LARGEST GRAD (eV/Angstrom) : 0.000000 + DONE(16.256293 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 5 (CELL_CHANGE# 5 IONS_CHANGE# 1) + ================================================================ + DONE(16.288643 SEC) : LOCAL POTENTIAL + DONE(16.335799 SEC) : SYMMETRY + DONE(16.336081 SEC) : INIT K-POINTS + DONE(16.466529 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -1.98651748e+03 0.00000000e+00 9.2010e-05 0.35 + GE2 -1.98651748e+03 -1.45572159e-07 4.6633e-05 0.27 + GE3 -1.98651748e+03 -3.54453996e-07 2.1698e-05 0.27 + GE4 -1.98651748e+03 -4.57690933e-08 2.5200e-06 0.29 + GE5 -1.98651748e+03 -3.20185278e-10 1.9253e-06 0.28 + GE6 -1.98651748e+03 -5.49883412e-10 2.0894e-07 0.28 + GE7 -1.98651748e+03 7.73394390e-13 2.3024e-08 0.29 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 0.0415291650 0.0000000000 0.0000000000 + -0.0000000000 0.6798370340 0.0000000000 + -0.0000000000 0.0000000000 0.6798370340 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.467068 kbar + ETOT DIFF (eV) : -0.000049 + LARGEST GRAD (eV/Angstrom) : 0.000000 + DONE(19.239753 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 6 (CELL_CHANGE# 6 IONS_CHANGE# 1) + ================================================================ + DONE(19.272411 SEC) : LOCAL POTENTIAL + DONE(19.319326 SEC) : SYMMETRY + DONE(19.319648 SEC) : INIT K-POINTS + DONE(19.450583 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -1.98651748e+03 0.00000000e+00 1.0500e-04 0.35 + GE2 -1.98651748e+03 -1.90153319e-07 5.3274e-05 0.27 + GE3 -1.98651748e+03 -4.62989458e-07 2.4721e-05 0.28 + GE4 -1.98651748e+03 -5.92335030e-08 2.8699e-06 0.27 + GE5 -1.98651748e+03 -4.13379302e-10 2.1892e-06 0.27 + GE6 -1.98651748e+03 -7.12296233e-10 2.3874e-07 0.27 + GE7 -1.98651748e+03 -4.25366915e-12 2.6295e-08 0.28 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -0.3573496799 0.0000000000 -0.0000000000 + -0.0000000000 0.4162628617 0.0000000000 + 0.0000000000 0.0000000000 0.4162628617 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.158392 kbar + ETOT DIFF (eV) : -0.000001 + LARGEST GRAD (eV/Angstrom) : 0.000000 + + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Geometry relaxation thresholds are reached within 5 steps. + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + TIME STATISTICS +-------------------------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +-------------------------------------------------------------------- + total 22.20 65 0.34 100.00 + Driver atomic_world 22.20 1 22.20 100.00 + ESolver_KS_LCAO before_all_runners 0.96 1 0.96 4.30 + Symmetry analy_sys 0.28 6 0.05 1.27 + Charge atomic_rho 0.40 12 0.03 1.80 + Relax_Driver relax_driver 21.20 1 21.20 95.52 + ESolver_KS runner 17.09 6 2.85 77.01 + ESolver_KS_LCAO before_scf 1.16 6 0.19 5.21 + Potential cal_veff 0.24 58 0.00 1.06 + XC_Functional v_xc 0.25 70 0.00 1.12 + Symmetry_rho begin 0.37 58 0.01 1.66 + Symmetry rhog_symmetry 0.25 58 0.00 1.14 + HSolverLCAO solve 15.03 52 0.29 67.69 + HamiltLCAO updateHk 7.71 312 0.02 34.74 + OperatorLCAO init 7.71 1560 0.00 34.73 + Veff contributeHR 7.36 52 0.14 33.16 + Gint cal_gint_vl 7.36 52 0.14 33.16 + Gint hr_gint_to_hR 0.50 52 0.01 2.24 + HSolverLCAO hamiltSolvePsiK 1.64 312 0.01 7.38 + DiagoElpa elpa_solve 1.29 312 0.00 5.80 + LCAO_domain dm2rho 5.51 52 0.11 24.80 + Gint cal_gint_rho 5.44 52 0.10 24.52 + Gint dm_2d_to_gint 0.41 58 0.01 1.83 + ESolver_KS_LCAO after_scf 0.22 6 0.04 1.00 + ESolver_KS_LCAO cal_force 4.10 6 0.68 18.45 + Force_Stress_LCAO getForceStress 4.09 6 0.68 18.45 + Forces cal_force_cc 0.26 6 0.04 1.16 + Forces cal_force_scc 0.26 6 0.04 1.18 + Stress stress_loc 0.79 6 0.13 3.55 + Stress stress_cc 1.03 6 0.17 4.63 + Nonlocal cal_force_stress 0.31 6 0.05 1.41 + Gint cal_gint_fvl 1.25 6 0.21 5.65 +-------------------------------------------------------------------- + + + START Time : Fri Jun 26 14:20:53 2026 + FINISH Time : Fri Jun 26 14:21:15 2026 + TOTAL Time : 22 + SEE INFORMATION IN : OUT.CaOMgO/ diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/3/str.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/3/str.out new file mode 100644 index 00000000000..05ccf03c7cc --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/3/str.out @@ -0,0 +1,10 @@ +4.194000 0.000000 0.000000 +0.000000 4.194000 0.000000 +0.000000 0.000000 4.194000 +0.000000 -0.500000 0.500000 +-0.000000 0.500000 0.500000 +-1.000000 0.000000 0.000000 +-0.500000 0.000000 0.500000 Mg +-1.000000 0.000000 0.500000 O +-1.000000 0.000000 1.000000 Ca +-0.500000 0.000000 1.000000 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/3/str_relax.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/3/str_relax.out new file mode 100644 index 00000000000..208a3f6dd70 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/3/str_relax.out @@ -0,0 +1,10 @@ +0 -2.30292218 2.30292218 +0 2.30292218 2.30292218 +-4.60547201 0 -0 +1 0 0 +0 1 0 +0 0 1 +0 0 0 Ca +0.5 0.5 0.5 Mg +0.5 0.5 0 O +0 0 0.5 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/4/INPUT b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/4/INPUT new file mode 100644 index 00000000000..b2e869024c5 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/4/INPUT @@ -0,0 +1,9 @@ +INPUT_PARAMETERS +suffix CaOMgO +calculation cell-relax +ecutwfc 100 +basis_type lcao +kspacing 0.5 +scf_nmax 100 +pseudo_dir /home/chenshengjun/ABACUS-pot/apns-pseudopotentials-v1 +orbital_dir /home/chenshengjun/ABACUS-pot/apns-orbitals-efficiency-v1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/4/KPT b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/4/KPT new file mode 100644 index 00000000000..a50ead0ddd2 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/4/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +3 3 1 0 0 0 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/4/STRU b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/4/STRU new file mode 100644 index 00000000000..bca3bb86021 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/4/STRU @@ -0,0 +1,38 @@ +ATOMIC_SPECIES +Ca 40.078 Ca.upf +Mg 24.305 Mg.PD04.PBE.UPF +O 15.999 O.upf + +NUMERICAL_ORBITAL +Ca_gga_10au_100Ry_4s2p1d.orb +Mg_gga_9au_100Ry_2s1p.orb +O_gga_6au_100Ry_2s2p1d.orb + +LATTICE_CONSTANT +1.889726 + +LATTICE_VECTORS +-2.097000000 0.000000000 -2.097000000 +0.000000000 -2.097000000 2.097000000 +-4.194000000 4.194000000 4.194000000 + +ATOMIC_POSITIONS +Direct + +Ca +0.0 +2 +0.666666667 0.333333333 0.666666667 1 1 1 +0.333333333 0.666666667 0.333333333 1 1 1 + +Mg +0.0 +1 +1.000000000 1.000000000 1.000000000 1 1 1 + +O +0.0 +3 +0.333333333 0.666666667 0.833333333 1 1 1 +1.000000000 1.000000000 0.500000000 1 1 1 +0.666666667 0.333333333 0.166666667 1 1 1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/4/energy b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/4/energy new file mode 100644 index 00000000000..e85ca4993fa --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/4/energy @@ -0,0 +1 @@ +-3493.6209652017018925 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/4/log.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/4/log.out new file mode 100644 index 00000000000..2a582c7da1f --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/4/log.out @@ -0,0 +1,414 @@ + + ABACUS v3.11.0-beta.4 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: unknown + + Fri Jun 26 14:26:05 2026 + MAKE THE DIR : OUT.CaOMgO/ + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz (x2) + WARNING: some of potential function is set to zero cause of less than 1e-30. + WARNING: some of potential function is set to zero cause of less than 1e-30. + WARNING: some of potential function is set to zero cause of less than 1e-30. + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + Warning: the number of valence electrons in pseudopotential > 2 for Ca: [Ar] 4s2 + Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. + If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + UNIFORM GRID DIM : 36 * 36 * 90 + UNIFORM GRID DIM(BIG): 9 * 9 * 45 + DONE(0.211973 SEC) : SYMMETRY + DONE(0.212067 SEC) : SETUP UNITCELL + DONE(0.350468 SEC) : INIT K-POINTS + ---------------------------------------------------------------- + Cell relaxation calculations + ---------------------------------------------------------------- + SPIN KPOINTS PROCESSES THREADS/PROC THREADS/TOTAL + 1 3 24 1 24 + ---------------------------------------------------------------- + Use Systematically Improvable Atomic bases + ---------------------------------------------------------------- + TOTAL NBASE 74 + ELEMENT ORBITALS NBASE NATOM + Ca 4s2p1d-10au 15 2 + Mg 2s1p-9au 5 1 + O 2s2p1d-6au 13 3 + ---------------------------------------------------------------- + Initial plane wave basis and FFT box + ---------------------------------------------------------------- + DONE(0.35499 SEC) : INIT PLANEWAVE + START CHARGE : ATOMIC + DONE(0.989562 SEC) : CHARGE + DONE(1.01295 SEC) : POTENTIALS + + ================================================================ + RELAX STEP: 1 (CELL_CHANGE# 1 IONS_CHANGE# 1) + ================================================================ + DONE(1.17659 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.48153850e+03 0.00000000e+00 1.4059e-01 0.85 + GE2 -3.48533291e+03 -3.79441093e+00 1.2952e-01 0.75 + GE3 -3.48943709e+03 -4.10417996e+00 1.8387e-02 0.73 + GE4 -3.48943710e+03 -8.76362418e-06 8.6220e-03 0.73 + GE5 -3.48945418e+03 -1.70770766e-02 4.1348e-03 0.73 + GE6 -3.48945787e+03 -3.69525455e-03 6.8047e-04 0.73 + GE7 -3.48945794e+03 -7.28724275e-05 1.3421e-04 0.73 + GE8 -3.48945795e+03 -2.92439599e-06 5.7927e-05 0.73 + GE9 -3.48945795e+03 -3.64013538e-08 1.9127e-05 0.73 + GE10 -3.48945795e+03 -5.93410048e-08 1.2175e-06 0.72 + GE11 -3.48945795e+03 -1.98762358e-10 1.1243e-07 0.74 + GE12 -3.48945795e+03 -3.86697195e-12 1.0307e-08 0.74 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 788.5391579232 12.2507053259 12.2507053259 + 12.2507053259 788.5391579232 -12.2507053259 + 12.2507053259 -12.2507053259 788.5391579232 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 788.539158 kbar + ETOT DIFF (eV) : 0.000000 + LARGEST GRAD (eV/Angstrom) : 2.017155 + DONE(11.168851 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 2 (CELL_CHANGE# 2 IONS_CHANGE# 1) + ================================================================ + DONE(11.217061 SEC) : LOCAL POTENTIAL + DONE(11.264248 SEC) : SYMMETRY + DONE(11.264500 SEC) : INIT K-POINTS + DONE(11.460591 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.49328039e+03 0.00000000e+00 1.4885e-02 0.60 + GE2 -3.49335899e+03 -7.86034958e-02 1.0267e-02 0.49 + GE3 -3.49338364e+03 -2.46451877e-02 2.0691e-03 0.49 + GE4 -3.49338561e+03 -1.97540015e-03 1.1004e-03 0.50 + GE5 -3.49338569e+03 -7.89167738e-05 5.0811e-04 0.50 + GE6 -3.49338572e+03 -3.16958630e-05 1.6522e-04 0.49 + GE7 -3.49338573e+03 -2.08470082e-06 2.1375e-05 0.49 + GE8 -3.49338573e+03 -7.13549132e-08 6.7386e-06 0.50 + GE9 -3.49338573e+03 -1.63804932e-09 5.1453e-07 0.49 + GE10 -3.49338573e+03 -1.54678878e-11 6.1002e-08 0.50 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 103.2099849647 0.5816052370 0.5816052370 + 0.5816052370 103.2099849647 -0.5816052370 + 0.5816052370 -0.5816052370 103.2099849647 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 103.209985 kbar + ETOT DIFF (eV) : -3.927779 + LARGEST GRAD (eV/Angstrom) : 0.443065 + DONE(17.741194 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 3 (CELL_CHANGE# 3 IONS_CHANGE# 1) + ================================================================ + DONE(17.789393 SEC) : LOCAL POTENTIAL + DONE(17.837045 SEC) : SYMMETRY + DONE(17.837337 SEC) : INIT K-POINTS + DONE(18.028663 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.49346087e+03 0.00000000e+00 1.2818e-02 0.58 + GE2 -3.49352379e+03 -6.29200368e-02 1.0224e-02 0.46 + GE3 -3.49354910e+03 -2.53134390e-02 1.6719e-03 0.47 + GE4 -3.49355002e+03 -9.16602448e-04 8.4559e-04 0.46 + GE5 -3.49355007e+03 -5.64915801e-05 4.8466e-04 0.46 + GE6 -3.49355011e+03 -3.51983844e-05 1.2265e-04 0.46 + GE7 -3.49355011e+03 -1.29829098e-06 1.7033e-05 0.46 + GE8 -3.49355011e+03 -3.82312049e-08 5.7837e-06 0.46 + GE9 -3.49355011e+03 -1.31167689e-09 4.4588e-07 0.46 + GE10 -3.49355011e+03 -1.46944934e-11 5.3199e-08 0.47 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 29.3333712954 -0.2551586954 -0.2551586954 + -0.2551586954 29.3333712954 0.2551586954 + -0.2551586954 0.2551586954 29.3333712954 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 29.333371 kbar + ETOT DIFF (eV) : -0.164384 + LARGEST GRAD (eV/Angstrom) : 0.395532 + DONE(23.938578 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 4 (CELL_CHANGE# 4 IONS_CHANGE# 1) + ================================================================ + DONE(23.986832 SEC) : LOCAL POTENTIAL + DONE(24.034858 SEC) : SYMMETRY + DONE(24.035163 SEC) : INIT K-POINTS + DONE(24.222012 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.49343801e+03 0.00000000e+00 3.2677e-03 0.51 + GE2 -3.49344115e+03 -3.13338176e-03 2.6903e-03 0.39 + GE3 -3.49344262e+03 -1.47316646e-03 4.9672e-04 0.39 + GE4 -3.49344262e+03 4.08119446e-07 1.6206e-04 0.39 + GE5 -3.49344262e+03 -3.18243594e-06 7.5596e-05 0.39 + GE6 -3.49344262e+03 -7.28781135e-07 2.4583e-05 0.39 + GE7 -3.49344262e+03 -4.86132512e-08 2.7025e-06 0.40 + GE8 -3.49344262e+03 -7.37044854e-10 1.1773e-06 0.39 + GE9 -3.49344262e+03 -6.41917344e-11 1.1469e-07 0.39 + GE10 -3.49344262e+03 -1.54678878e-12 2.4229e-08 0.40 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -75.2402171929 -1.1045980559 -1.1045980559 + -1.1045980559 -75.2402171929 1.1045980559 + -1.1045980559 1.1045980559 -75.2402171929 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -75.240217 kbar + ETOT DIFF (eV) : 0.107487 + LARGEST GRAD (eV/Angstrom) : 0.338216 + DONE(29.369953 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 5 (CELL_CHANGE# 5 IONS_CHANGE# 1) + ================================================================ + DONE(29.418274 SEC) : LOCAL POTENTIAL + DONE(29.466230 SEC) : SYMMETRY + DONE(29.466533 SEC) : INIT K-POINTS + DONE(29.656219 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.49351936e+03 0.00000000e+00 1.0554e-02 0.55 + GE2 -3.49355953e+03 -4.01711334e-02 7.7945e-03 0.44 + GE3 -3.49357374e+03 -1.42085107e-02 1.4769e-03 0.44 + GE4 -3.49357371e+03 3.25212063e-05 5.3895e-04 0.44 + GE5 -3.49357374e+03 -2.97688867e-05 1.1468e-04 0.44 + GE6 -3.49357374e+03 -4.43414846e-07 4.1929e-05 0.44 + GE7 -3.49357374e+03 -4.54435716e-07 1.2584e-05 0.44 + GE8 -3.49357374e+03 -6.45575499e-08 3.9534e-06 0.44 + GE9 -3.49357374e+03 -5.59937539e-10 3.5994e-07 0.44 + GE10 -3.49357374e+03 -1.16009159e-11 6.2691e-08 0.45 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -8.5233191984 -0.6216494991 -0.6216494991 + -0.6216494991 -8.5233191984 0.6216494991 + -0.6216494991 0.6216494991 -8.5233191984 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -8.523319 kbar + ETOT DIFF (eV) : -0.131117 + LARGEST GRAD (eV/Angstrom) : 0.376977 + DONE(35.335633 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 6 (CELL_CHANGE# 6 IONS_CHANGE# 1) + ================================================================ + DONE(35.383834 SEC) : LOCAL POTENTIAL + DONE(35.431925 SEC) : SYMMETRY + DONE(35.432219 SEC) : INIT K-POINTS + DONE(35.622100 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.49358293e+03 0.00000000e+00 4.9085e-03 0.55 + GE2 -3.49358911e+03 -6.17842520e-03 3.0945e-03 0.44 + GE3 -3.49359199e+03 -2.87428939e-03 5.3022e-04 0.44 + GE4 -3.49359200e+03 -1.33977036e-05 2.0885e-04 0.44 + GE5 -3.49359200e+03 -3.12964326e-06 6.4650e-05 0.44 + GE6 -3.49359200e+03 -1.19015575e-06 3.7295e-05 0.44 + GE7 -3.49359200e+03 -1.67427511e-07 4.1332e-06 0.44 + GE8 -3.49359200e+03 -2.91105649e-09 1.4989e-06 0.44 + GE9 -3.49359200e+03 -7.34724671e-11 1.3845e-07 0.44 + GE10 -3.49359200e+03 -3.86697195e-12 2.5324e-08 0.45 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -7.6572175624 -0.5705603167 -0.5705603167 + -0.5705603167 -7.6572175624 0.5705603167 + -0.5705603167 0.5705603167 -7.6572175624 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -7.657218 kbar + ETOT DIFF (eV) : -0.018262 + LARGEST GRAD (eV/Angstrom) : 0.245704 + DONE(41.302020 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 7 (CELL_CHANGE# 7 IONS_CHANGE# 1) + ================================================================ + DONE(41.349932 SEC) : LOCAL POTENTIAL + DONE(41.398031 SEC) : SYMMETRY + DONE(41.398288 SEC) : INIT K-POINTS + DONE(41.591450 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.49361146e+03 0.00000000e+00 1.6489e-03 0.56 + GE2 -3.49361143e+03 2.93154115e-05 5.2582e-04 0.44 + GE3 -3.49361158e+03 -1.52449577e-04 4.7654e-04 0.44 + GE4 -3.49361162e+03 -3.76457368e-05 6.1787e-05 0.44 + GE5 -3.49361162e+03 -6.18641266e-07 3.0896e-05 0.44 + GE6 -3.49361162e+03 -1.88283638e-07 9.7634e-06 0.44 + GE7 -3.49361162e+03 -9.52435192e-09 1.4015e-06 0.45 + GE8 -3.49361162e+03 -1.21422919e-10 2.2532e-07 0.44 + GE9 -3.49361162e+03 7.73394390e-13 3.9848e-08 0.46 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -4.9894218644 -0.0885779932 -0.0885779932 + -0.0885779932 -4.9894218644 0.0885779932 + -0.0885779932 0.0885779932 -4.9894218644 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -4.989422 kbar + ETOT DIFF (eV) : -0.019617 + LARGEST GRAD (eV/Angstrom) : 0.188156 + DONE(46.880163 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 8 (CELL_CHANGE# 8 IONS_CHANGE# 1) + ================================================================ + DONE(46.928625 SEC) : LOCAL POTENTIAL + DONE(46.976029 SEC) : SYMMETRY + DONE(46.976311 SEC) : INIT K-POINTS + DONE(47.165631 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.49361742e+03 0.00000000e+00 2.3765e-03 0.56 + GE2 -3.49361728e+03 1.40810776e-04 7.7857e-04 0.45 + GE3 -3.49361768e+03 -4.02919918e-04 7.7868e-04 0.45 + GE4 -3.49361777e+03 -9.09439622e-05 1.2842e-04 0.45 + GE5 -3.49361777e+03 -2.78720511e-07 3.4898e-05 0.45 + GE6 -3.49361777e+03 -2.72376357e-07 2.2620e-05 0.45 + GE7 -3.49361777e+03 -9.94329966e-08 2.4074e-06 0.45 + GE8 -3.49361777e+03 -3.35653165e-10 5.4009e-07 0.45 + GE9 -3.49361777e+03 -2.62954093e-11 4.7649e-08 0.46 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -1.4749465584 -0.1823219182 -0.1823219182 + -0.1823219182 -1.4749465584 0.1823219182 + -0.1823219182 0.1823219182 -1.4749465584 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -1.474947 kbar + ETOT DIFF (eV) : -0.006152 + LARGEST GRAD (eV/Angstrom) : 0.109536 + DONE(52.492516 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 9 (CELL_CHANGE# 9 IONS_CHANGE# 1) + ================================================================ + DONE(52.540684 SEC) : LOCAL POTENTIAL + DONE(52.588249 SEC) : SYMMETRY + DONE(52.588542 SEC) : INIT K-POINTS + DONE(52.780856 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.49362035e+03 0.00000000e+00 2.4512e-04 0.56 + GE2 -3.49362037e+03 -2.48329313e-05 7.2925e-05 0.46 + GE3 -3.49362037e+03 -6.55724754e-07 3.8037e-05 0.45 + GE4 -3.49362037e+03 -5.80929009e-07 1.6711e-05 0.45 + GE5 -3.49362037e+03 -2.57153635e-08 3.6612e-06 0.45 + GE6 -3.49362037e+03 -1.05026958e-09 6.0954e-07 0.45 + GE7 -3.49362037e+03 -1.85614654e-11 2.0738e-07 0.45 + GE8 -3.49362037e+03 -1.70146766e-11 2.8883e-08 0.46 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 3.0383309864 -0.2396629360 -0.2396629360 + -0.2396629360 3.0383309864 0.2396629360 + -0.2396629360 0.2396629360 3.0383309864 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 3.038331 kbar + ETOT DIFF (eV) : -0.002600 + LARGEST GRAD (eV/Angstrom) : 0.042246 + DONE(57.676677 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 10 (CELL_CHANGE# 10 IONS_CHANGE# 1) + ================================================================ + DONE(57.725190 SEC) : LOCAL POTENTIAL + DONE(57.772814 SEC) : SYMMETRY + DONE(57.773112 SEC) : INIT K-POINTS + DONE(57.962933 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.49362036e+03 0.00000000e+00 1.1599e-03 0.57 + GE2 -3.49362086e+03 -4.98276549e-04 4.3942e-04 0.45 + GE3 -3.49362090e+03 -3.76626340e-05 2.0554e-04 0.45 + GE4 -3.49362091e+03 -1.25609558e-05 7.0598e-05 0.45 + GE5 -3.49362091e+03 -2.81095605e-07 2.3484e-05 0.45 + GE6 -3.49362091e+03 -3.30316744e-09 8.6682e-06 0.45 + GE7 -3.49362091e+03 -4.13704127e-08 1.6223e-06 0.45 + GE8 -3.49362091e+03 -1.33797230e-10 3.9939e-07 0.45 + GE9 -3.49362091e+03 -1.16009159e-11 4.8321e-08 0.46 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 0.5283584356 -0.0627219667 -0.0627219667 + -0.0627219667 0.5283584356 0.0627219667 + -0.0627219667 0.0627219667 0.5283584356 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.528358 kbar + ETOT DIFF (eV) : -0.000536 + LARGEST GRAD (eV/Angstrom) : 0.021633 + DONE(63.305228 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 11 (CELL_CHANGE# 11 IONS_CHANGE# 1) + ================================================================ + DONE(63.353653 SEC) : LOCAL POTENTIAL + DONE(63.401617 SEC) : SYMMETRY + DONE(63.401921 SEC) : INIT K-POINTS + DONE(63.591245 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.49362094e+03 0.00000000e+00 2.8839e-04 0.56 + GE2 -3.49362096e+03 -1.42951682e-05 1.3369e-04 0.45 + GE3 -3.49362096e+03 -6.78541513e-06 4.6857e-05 0.45 + GE4 -3.49362097e+03 -4.75053637e-07 7.7109e-06 0.45 + GE5 -3.49362097e+03 -1.39033110e-08 6.3933e-06 0.45 + GE6 -3.49362097e+03 -1.42660329e-08 9.6883e-07 0.45 + GE7 -3.49362097e+03 -1.38437596e-10 1.4800e-07 0.45 + GE8 -3.49362097e+03 -2.32018317e-12 2.8530e-08 0.46 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -0.2558443455 -0.0059145397 -0.0059145397 + -0.0059145397 -0.2558443455 0.0059145397 + -0.0059145397 0.0059145397 -0.2558443455 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.255844 kbar + ETOT DIFF (eV) : -0.000057 + LARGEST GRAD (eV/Angstrom) : 0.015191 + + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Geometry relaxation thresholds are reached within 10 steps. + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + TIME STATISTICS +-------------------------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +-------------------------------------------------------------------- + total 68.49 115 0.60 100.00 + Driver atomic_world 68.49 1 68.49 100.00 + ESolver_KS_LCAO before_all_runners 0.98 1 0.98 1.43 + Charge atomic_rho 1.12 22 0.05 1.63 + Relax_Driver relax_driver 67.47 1 67.47 98.52 + ESolver_KS runner 55.38 11 5.03 80.86 + ESolver_KS_LCAO before_scf 3.03 11 0.28 4.42 + Symmetry_rho begin 1.01 116 0.01 1.48 + Symmetry rhog_symmetry 0.72 116 0.01 1.05 + HSolverLCAO solve 49.96 105 0.48 72.95 + HamiltLCAO updateHk 27.17 315 0.09 39.67 + OperatorLCAO init 27.17 1575 0.02 39.66 + Veff contributeHR 26.18 105 0.25 38.23 + Gint cal_gint_vl 26.18 105 0.25 38.23 + Gint hr_gint_to_hR 4.70 105 0.04 6.86 + HSolverLCAO hamiltSolvePsiK 3.12 315 0.01 4.55 + DiagoElpa elpa_solve 2.47 315 0.01 3.61 + LCAO_domain dm2rho 19.38 105 0.18 28.30 + Gint cal_gint_rho 17.17 105 0.16 25.07 + Gint dm_2d_to_gint 1.65 116 0.01 2.41 + ESolver_KS_LCAO cal_force 12.07 11 1.10 17.62 + Force_Stress_LCAO getForceStress 12.06 11 1.10 17.62 + Forces cal_force_cc 0.71 11 0.06 1.04 + Forces cal_force_scc 0.74 11 0.07 1.08 + Stress stress_loc 2.22 11 0.20 3.24 + Stress stress_cc 2.87 11 0.26 4.19 + Nonlocal cal_force_stress 1.02 11 0.09 1.49 + Gint cal_gint_fvl 3.50 11 0.32 5.12 +-------------------------------------------------------------------- + + + START Time : Fri Jun 26 14:26:05 2026 + FINISH Time : Fri Jun 26 14:27:13 2026 + TOTAL Time : 68 + SEE INFORMATION IN : OUT.CaOMgO/ diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/4/str.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/4/str.out new file mode 100644 index 00000000000..417f5ad4000 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/4/str.out @@ -0,0 +1,12 @@ +4.194000 0.000000 0.000000 +0.000000 4.194000 0.000000 +0.000000 0.000000 4.194000 +-0.500000 0.000000 -0.500000 +0.000000 -0.500000 0.500000 +-1.000000 1.000000 1.000000 +-1.500000 0.500000 1.000000 Mg +-1.000000 0.500000 1.000000 O +-1.000000 0.500000 0.500000 Ca +-1.000000 -0.000000 0.500000 O +-0.500000 0.000000 0.500000 Ca +-0.500000 -0.000000 0.000000 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/4/str_relax.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/4/str_relax.out new file mode 100644 index 00000000000..f654c6581ee --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/4/str_relax.out @@ -0,0 +1,12 @@ +-2.32863532 -0 -2.32863532 +0 -2.32863532 2.32863532 +-4.64173998 4.64173998 4.64173998 +1 0 0 +0 1 0 +0 0 1 +0.666666667 0.333333333 0.6758643599 Ca +0.333333333 0.666666667 0.3241356401 Ca +0 0 0 Mg +0.333333333 0.666666667 0.8510776069 O +0 0 0.5 O +0.666666667 0.333333333 0.1489223931 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/5/INPUT b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/5/INPUT new file mode 100644 index 00000000000..b2e869024c5 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/5/INPUT @@ -0,0 +1,9 @@ +INPUT_PARAMETERS +suffix CaOMgO +calculation cell-relax +ecutwfc 100 +basis_type lcao +kspacing 0.5 +scf_nmax 100 +pseudo_dir /home/chenshengjun/ABACUS-pot/apns-pseudopotentials-v1 +orbital_dir /home/chenshengjun/ABACUS-pot/apns-orbitals-efficiency-v1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/5/KPT b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/5/KPT new file mode 100644 index 00000000000..a50ead0ddd2 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/5/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +3 3 1 0 0 0 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/5/STRU b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/5/STRU new file mode 100644 index 00000000000..0310b80a213 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/5/STRU @@ -0,0 +1,38 @@ +ATOMIC_SPECIES +Ca 40.078 Ca.upf +Mg 24.305 Mg.PD04.PBE.UPF +O 15.999 O.upf + +NUMERICAL_ORBITAL +Ca_gga_10au_100Ry_4s2p1d.orb +Mg_gga_9au_100Ry_2s1p.orb +O_gga_6au_100Ry_2s2p1d.orb + +LATTICE_CONSTANT +1.889726 + +LATTICE_VECTORS +-2.097000000 0.000000000 -2.097000000 +0.000000000 -2.097000000 2.097000000 +-4.194000000 4.194000000 4.194000000 + +ATOMIC_POSITIONS +Direct + +Ca +0.0 +1 +0.333333333 0.666666667 0.333333333 1 1 1 + +Mg +0.0 +2 +1.000000000 1.000000000 1.000000000 1 1 1 +0.666666667 0.333333333 0.666666667 1 1 1 + +O +0.0 +3 +0.333333333 0.666666667 0.833333333 1 1 1 +1.000000000 1.000000000 0.500000000 1 1 1 +0.666666667 0.333333333 0.166666667 1 1 1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/5/energy b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/5/energy new file mode 100644 index 00000000000..1fc14e5332e --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/5/energy @@ -0,0 +1 @@ +-2466.7855725250287833 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/5/log.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/5/log.out new file mode 100644 index 00000000000..69461227d1b --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/5/log.out @@ -0,0 +1,382 @@ + + ABACUS v3.11.0-beta.4 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: unknown + + Fri Jun 26 14:36:35 2026 + MAKE THE DIR : OUT.CaOMgO/ + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz (x2) + WARNING: some of potential function is set to zero cause of less than 1e-30. + WARNING: some of potential function is set to zero cause of less than 1e-30. + WARNING: some of potential function is set to zero cause of less than 1e-30. + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + Warning: the number of valence electrons in pseudopotential > 2 for Ca: [Ar] 4s2 + Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. + If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + UNIFORM GRID DIM : 36 * 36 * 90 + UNIFORM GRID DIM(BIG): 9 * 9 * 45 + DONE(0.209756 SEC) : SYMMETRY + DONE(0.209858 SEC) : SETUP UNITCELL + DONE(0.349107 SEC) : INIT K-POINTS + ---------------------------------------------------------------- + Cell relaxation calculations + ---------------------------------------------------------------- + SPIN KPOINTS PROCESSES THREADS/PROC THREADS/TOTAL + 1 3 24 1 24 + ---------------------------------------------------------------- + Use Systematically Improvable Atomic bases + ---------------------------------------------------------------- + TOTAL NBASE 64 + ELEMENT ORBITALS NBASE NATOM + Ca 4s2p1d-10au 15 1 + Mg 2s1p-9au 5 2 + O 2s2p1d-6au 13 3 + ---------------------------------------------------------------- + Initial plane wave basis and FFT box + ---------------------------------------------------------------- + DONE(0.353507 SEC) : INIT PLANEWAVE + START CHARGE : ATOMIC + DONE(0.979469 SEC) : CHARGE + DONE(1.00317 SEC) : POTENTIALS + + ================================================================ + RELAX STEP: 1 (CELL_CHANGE# 1 IONS_CHANGE# 1) + ================================================================ + DONE(1.16601 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -2.45793894e+03 0.00000000e+00 1.7332e-01 0.64 + GE2 -2.46219883e+03 -4.25988861e+00 1.4168e-01 0.55 + GE3 -2.46500077e+03 -2.80193641e+00 2.2492e-02 0.55 + GE4 -2.46499379e+03 6.98190303e-03 1.3428e-02 0.55 + GE5 -2.46501010e+03 -1.63121636e-02 3.3742e-03 0.55 + GE6 -2.46501183e+03 -1.73605673e-03 7.6847e-04 0.61 + GE7 -2.46501188e+03 -4.14306497e-05 2.1532e-04 0.55 + GE8 -2.46501188e+03 -1.35047654e-06 5.4046e-05 0.58 + GE9 -2.46501188e+03 -3.46080069e-07 6.8958e-06 0.55 + GE10 -2.46501188e+03 -2.40100288e-09 6.9917e-07 0.55 + GE11 -2.46501188e+03 -6.72853120e-11 5.6648e-08 0.56 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 434.2558745463 12.2008568075 12.2008568075 + 12.2008568075 434.2558745463 -12.2008568075 + 12.2008568075 -12.2008568075 434.2558745463 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 434.255875 kbar + ETOT DIFF (eV) : 0.000000 + LARGEST GRAD (eV/Angstrom) : 2.061133 + DONE(8.247224 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 2 (CELL_CHANGE# 2 IONS_CHANGE# 1) + ================================================================ + DONE(8.295259 SEC) : LOCAL POTENTIAL + DONE(8.342828 SEC) : SYMMETRY + DONE(8.343120 SEC) : INIT K-POINTS + DONE(8.535268 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -2.46561624e+03 0.00000000e+00 3.8883e-02 0.39 + GE2 -2.46593181e+03 -3.15571191e-01 2.3724e-02 0.32 + GE3 -2.46601616e+03 -8.43526329e-02 6.2121e-03 0.31 + GE4 -2.46601727e+03 -1.10633693e-03 2.4731e-03 0.31 + GE5 -2.46601803e+03 -7.64722715e-04 1.8639e-03 0.39 + GE6 -2.46601802e+03 1.89811061e-05 7.6144e-04 0.31 + GE7 -2.46601805e+03 -3.12912242e-05 1.1759e-04 0.31 + GE8 -2.46601805e+03 -1.29441047e-06 9.1585e-06 0.31 + GE9 -2.46601805e+03 -7.65196410e-09 1.0173e-06 0.31 + GE10 -2.46601805e+03 -7.34724671e-11 2.0907e-07 0.31 + GE11 -2.46601805e+03 -5.41376073e-12 2.4805e-08 0.33 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -156.6421768830 -2.9352143407 -2.9352143407 + -2.9352143407 -156.6421768830 2.9352143407 + -2.9352143407 2.9352143407 -156.6421768830 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -156.642177 kbar + ETOT DIFF (eV) : -1.006170 + LARGEST GRAD (eV/Angstrom) : 0.549483 + DONE(13.151187 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 3 (CELL_CHANGE# 3 IONS_CHANGE# 1) + ================================================================ + DONE(13.199504 SEC) : LOCAL POTENTIAL + DONE(13.247143 SEC) : SYMMETRY + DONE(13.247469 SEC) : INIT K-POINTS + DONE(13.452292 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -2.46540852e+03 0.00000000e+00 5.9326e-02 0.49 + GE2 -2.46650965e+03 -1.10112840e+00 4.0629e-02 0.40 + GE3 -2.46672773e+03 -2.18083642e-01 9.1219e-03 0.40 + GE4 -2.46672592e+03 1.80905760e-03 3.1357e-03 0.40 + GE5 -2.46672709e+03 -1.16398784e-03 2.2070e-03 0.40 + GE6 -2.46672723e+03 -1.47438274e-04 6.7645e-04 0.40 + GE7 -2.46672726e+03 -2.51641850e-05 1.4280e-04 0.40 + GE8 -2.46672726e+03 -1.57970831e-06 1.1512e-05 0.40 + GE9 -2.46672726e+03 -6.31205832e-09 2.2388e-06 0.40 + GE10 -2.46672726e+03 -4.94199015e-10 1.9950e-07 0.40 + GE11 -2.46672726e+03 3.09357756e-12 4.2290e-08 0.41 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -12.6576545660 -2.0111496141 -2.0111496141 + -2.0111496141 -12.6576545660 2.0111496141 + -2.0111496141 2.0111496141 -12.6576545660 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -12.657655 kbar + ETOT DIFF (eV) : -0.709211 + LARGEST GRAD (eV/Angstrom) : 0.484248 + DONE(19.043672 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 4 (CELL_CHANGE# 4 IONS_CHANGE# 1) + ================================================================ + DONE(19.092210 SEC) : LOCAL POTENTIAL + DONE(19.139851 SEC) : SYMMETRY + DONE(19.140189 SEC) : INIT K-POINTS + DONE(19.345899 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -2.46666050e+03 0.00000000e+00 1.6082e-02 0.48 + GE2 -2.46671662e+03 -5.61185387e-02 7.9217e-03 0.40 + GE3 -2.46672697e+03 -1.03539626e-02 2.2440e-03 0.40 + GE4 -2.46672720e+03 -2.28453895e-04 8.5536e-04 0.40 + GE5 -2.46672726e+03 -5.73299597e-05 4.8440e-04 0.40 + GE6 -2.46672726e+03 2.10277969e-06 1.9231e-04 0.40 + GE7 -2.46672726e+03 -2.43924801e-06 2.7789e-05 0.40 + GE8 -2.46672726e+03 -6.97303983e-08 1.9909e-06 0.40 + GE9 -2.46672726e+03 -2.81515558e-10 3.0777e-07 0.40 + GE10 -2.46672726e+03 -3.09357756e-12 2.2995e-08 0.41 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -12.6576779190 -2.0111548412 -2.0111548412 + -2.0111548412 -12.6576779190 2.0111548412 + -2.0111548412 2.0111548412 -12.6576779190 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -12.657678 kbar + ETOT DIFF (eV) : -0.000000 + LARGEST GRAD (eV/Angstrom) : 0.484249 + DONE(24.508343 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 5 (CELL_CHANGE# 5 IONS_CHANGE# 1) + ================================================================ + DONE(24.556645 SEC) : LOCAL POTENTIAL + DONE(24.604713 SEC) : SYMMETRY + DONE(24.605074 SEC) : INIT K-POINTS + DONE(24.809012 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -2.46677291e+03 0.00000000e+00 3.4060e-03 0.49 + GE2 -2.46677299e+03 -7.97721882e-05 1.9988e-03 0.40 + GE3 -2.46677293e+03 5.90475902e-05 7.9729e-04 0.41 + GE4 -2.46677301e+03 -8.75361367e-05 1.6734e-04 0.40 + GE5 -2.46677302e+03 -8.04470150e-07 6.4921e-05 0.40 + GE6 -2.46677302e+03 -3.85736253e-07 2.3340e-05 0.40 + GE7 -2.46677302e+03 -7.47060311e-08 1.7958e-06 0.40 + GE8 -2.46677302e+03 -1.82134379e-10 9.3753e-08 0.42 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -11.2951613641 -0.9012412598 -0.9012412598 + -0.9012412598 -11.2951613641 0.9012412598 + -0.9012412598 0.9012412598 -11.2951613641 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -11.295161 kbar + ETOT DIFF (eV) : -0.045757 + LARGEST GRAD (eV/Angstrom) : 0.156550 + DONE(29.227094 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 6 (CELL_CHANGE# 6 IONS_CHANGE# 1) + ================================================================ + DONE(29.275496 SEC) : LOCAL POTENTIAL + DONE(29.323390 SEC) : SYMMETRY + DONE(29.323722 SEC) : INIT K-POINTS + DONE(29.529944 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -2.46677674e+03 0.00000000e+00 2.1285e-03 0.48 + GE2 -2.46677678e+03 -4.48979987e-05 1.2788e-03 0.41 + GE3 -2.46677675e+03 2.58767183e-05 5.0844e-04 0.40 + GE4 -2.46677679e+03 -3.30173995e-05 1.0424e-04 0.40 + GE5 -2.46677679e+03 -3.58242469e-07 4.3148e-05 0.40 + GE6 -2.46677679e+03 -1.81291766e-07 1.3988e-05 0.41 + GE7 -2.46677679e+03 -2.62215501e-08 1.1049e-06 0.41 + GE8 -2.46677679e+03 -7.15389811e-11 6.6497e-08 0.42 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -10.4068688951 -0.2671334555 -0.2671334555 + -0.2671334555 -10.4068688951 0.2671334555 + -0.2671334555 0.2671334555 -10.4068688951 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -10.406869 kbar + ETOT DIFF (eV) : -0.003772 + LARGEST GRAD (eV/Angstrom) : 0.178288 + DONE(33.958396 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 7 (CELL_CHANGE# 7 IONS_CHANGE# 1) + ================================================================ + DONE(34.007440 SEC) : LOCAL POTENTIAL + DONE(34.055077 SEC) : SYMMETRY + DONE(34.055398 SEC) : INIT K-POINTS + DONE(34.261004 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -2.46678257e+03 0.00000000e+00 1.4692e-03 0.50 + GE2 -2.46678298e+03 -4.06963716e-04 7.2056e-04 0.41 + GE3 -2.46678294e+03 3.47583841e-05 3.8558e-04 0.41 + GE4 -2.46678294e+03 1.93877522e-06 1.7769e-04 0.41 + GE5 -2.46678294e+03 -3.22804223e-06 2.9677e-05 0.41 + GE6 -2.46678294e+03 -4.01496097e-08 2.7921e-05 0.41 + GE7 -2.46678294e+03 -7.37230469e-08 1.8116e-06 0.41 + GE8 -2.46678294e+03 -2.13456852e-10 2.0937e-07 0.41 + GE9 -2.46678294e+03 -1.93348598e-12 1.5546e-08 0.42 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -3.7238463993 -0.1780986576 -0.1780986576 + -0.1780986576 -3.7238463993 0.1780986576 + -0.1780986576 0.1780986576 -3.7238463993 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -3.723846 kbar + ETOT DIFF (eV) : -0.006155 + LARGEST GRAD (eV/Angstrom) : 0.108406 + DONE(39.142865 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 8 (CELL_CHANGE# 8 IONS_CHANGE# 1) + ================================================================ + DONE(39.191154 SEC) : LOCAL POTENTIAL + DONE(39.239157 SEC) : SYMMETRY + DONE(39.239487 SEC) : INIT K-POINTS + DONE(39.446540 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -2.46678522e+03 0.00000000e+00 5.9688e-05 0.50 + GE2 -2.46678522e+03 -8.71502562e-07 2.5015e-05 0.41 + GE3 -2.46678522e+03 -4.54373071e-08 8.8548e-06 0.42 + GE4 -2.46678522e+03 -2.81886787e-08 5.5044e-06 0.41 + GE5 -2.46678522e+03 -1.25831267e-09 1.5784e-06 0.41 + GE6 -2.46678522e+03 1.29156863e-10 9.8176e-07 0.42 + GE7 -2.46678522e+03 -7.57926503e-11 1.0512e-07 0.42 + GE8 -2.46678522e+03 -1.93348598e-12 7.5154e-09 0.43 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 3.5101952762 -0.0513505148 -0.0513505148 + -0.0513505148 3.5101952762 0.0513505148 + -0.0513505148 0.0513505148 3.5101952762 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 3.510195 kbar + ETOT DIFF (eV) : -0.002278 + LARGEST GRAD (eV/Angstrom) : 0.033842 + DONE(43.956011 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 9 (CELL_CHANGE# 9 IONS_CHANGE# 1) + ================================================================ + DONE(44.004745 SEC) : LOCAL POTENTIAL + DONE(44.052665 SEC) : SYMMETRY + DONE(44.053002 SEC) : INIT K-POINTS + DONE(44.259309 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -2.46678530e+03 0.00000000e+00 1.0468e-03 0.50 + GE2 -2.46678552e+03 -2.20959870e-04 3.1932e-04 0.42 + GE3 -2.46678556e+03 -3.32177307e-05 2.4063e-04 0.42 + GE4 -2.46678556e+03 -6.78096579e-06 3.7449e-05 0.42 + GE5 -2.46678556e+03 -7.45231234e-08 2.3299e-05 0.41 + GE6 -2.46678556e+03 6.71731698e-09 1.0910e-05 0.41 + GE7 -2.46678556e+03 -8.84801852e-09 1.5335e-06 0.42 + GE8 -2.46678556e+03 -2.00309147e-10 8.9370e-08 0.42 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 0.5342151084 -0.0100102169 -0.0100102169 + -0.0100102169 0.5342151084 0.0100102169 + -0.0100102169 0.0100102169 0.5342151084 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.534215 kbar + ETOT DIFF (eV) : -0.000341 + LARGEST GRAD (eV/Angstrom) : 0.009039 + DONE(48.772745 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 10 (CELL_CHANGE# 10 IONS_CHANGE# 1) + ================================================================ + DONE(48.821056 SEC) : LOCAL POTENTIAL + DONE(48.868923 SEC) : SYMMETRY + DONE(48.869258 SEC) : INIT K-POINTS + DONE(49.076483 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -2.46678554e+03 0.00000000e+00 3.0672e-04 0.50 + GE2 -2.46678557e+03 -2.94620308e-05 1.4937e-04 0.41 + GE3 -2.46678557e+03 -3.67109087e-06 6.3231e-05 0.42 + GE4 -2.46678557e+03 -4.29094676e-08 2.1801e-05 0.41 + GE5 -2.46678557e+03 -2.17760792e-08 1.5539e-05 0.41 + GE6 -2.46678557e+03 6.87238255e-09 6.2340e-06 0.41 + GE7 -2.46678557e+03 -2.87393355e-09 4.5906e-07 0.41 + GE8 -2.46678557e+03 -2.04949513e-11 4.6284e-08 0.42 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -0.0814902112 -0.0009529547 -0.0009529547 + -0.0009529547 -0.0814902112 0.0009529547 + -0.0009529547 0.0009529547 -0.0814902112 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.081490 kbar + ETOT DIFF (eV) : -0.000010 + LARGEST GRAD (eV/Angstrom) : 0.008435 + + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Geometry relaxation thresholds are reached within 9 steps. + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + TIME STATISTICS +-------------------------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +-------------------------------------------------------------------- + total 53.57 105 0.51 100.00 + Driver atomic_world 53.57 1 53.57 100.00 + ESolver_KS_LCAO before_all_runners 0.98 1 0.98 1.82 + Charge atomic_rho 1.01 20 0.05 1.88 + Relax_Driver relax_driver 52.56 1 52.56 98.12 + ESolver_KS runner 42.54 10 4.25 79.41 + ESolver_KS_LCAO before_scf 2.86 10 0.29 5.34 + Record_adj for_2d 0.59 10 0.06 1.11 + Symmetry_rho begin 0.95 102 0.01 1.77 + Symmetry rhog_symmetry 0.70 102 0.01 1.30 + HSolverLCAO solve 37.51 92 0.41 70.03 + HamiltLCAO updateHk 20.12 276 0.07 37.56 + OperatorLCAO init 20.12 1380 0.01 37.56 + Veff contributeHR 19.44 92 0.21 36.30 + Gint cal_gint_vl 19.44 92 0.21 36.30 + Gint hr_gint_to_hR 4.06 92 0.04 7.57 + HSolverLCAO hamiltSolvePsiK 2.30 276 0.01 4.30 + DiagoElpa elpa_solve 1.82 276 0.01 3.40 + LCAO_domain dm2rho 14.87 92 0.16 27.75 + Gint cal_gint_rho 12.65 92 0.14 23.62 + Gint dm_2d_to_gint 1.02 102 0.01 1.91 + ESolver_KS_LCAO cal_force 10.00 10 1.00 18.67 + Force_Stress_LCAO getForceStress 10.00 10 1.00 18.67 + Forces cal_force_cc 0.64 10 0.06 1.20 + Forces cal_force_scc 0.67 10 0.07 1.25 + Stress stress_loc 2.00 10 0.20 3.73 + Stress stress_cc 2.59 10 0.26 4.84 + Nonlocal cal_force_stress 0.63 10 0.06 1.17 + Gint cal_gint_fvl 2.66 10 0.27 4.97 +-------------------------------------------------------------------- + + + START Time : Fri Jun 26 14:36:35 2026 + FINISH Time : Fri Jun 26 14:37:28 2026 + TOTAL Time : 53 + SEE INFORMATION IN : OUT.CaOMgO/ diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/5/str.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/5/str.out new file mode 100644 index 00000000000..e8518cb798f --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/5/str.out @@ -0,0 +1,12 @@ +4.194000 0.000000 0.000000 +0.000000 4.194000 0.000000 +0.000000 0.000000 4.194000 +-0.500000 0.000000 -0.500000 +0.000000 -0.500000 0.500000 +-1.000000 1.000000 1.000000 +-1.500000 0.500000 1.000000 Mg +-1.000000 0.500000 1.000000 O +-1.000000 0.500000 0.500000 Mg +-1.000000 -0.000000 0.500000 O +-0.500000 0.000000 0.500000 Ca +-0.500000 -0.000000 0.000000 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/5/str_relax.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/5/str_relax.out new file mode 100644 index 00000000000..c605bf39b07 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/5/str_relax.out @@ -0,0 +1,12 @@ +-2.2344565 0 -2.2344565 +0 -2.2344565 2.2344565 +-4.45782797 4.45782797 4.45782797 +1 0 0 +0 1 0 +0 0 1 +0.333333333 0.666666667 0.333333333 Ca +0 0 0.9907779588 Mg +0.666666667 0.333333333 0.6758887082 Mg +0.333333333 0.666666667 0.833333333 O +0 0 0.5197211862 O +0.666666667 0.333333333 0.1469454808 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/53/INPUT b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/53/INPUT new file mode 100644 index 00000000000..b2e869024c5 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/53/INPUT @@ -0,0 +1,9 @@ +INPUT_PARAMETERS +suffix CaOMgO +calculation cell-relax +ecutwfc 100 +basis_type lcao +kspacing 0.5 +scf_nmax 100 +pseudo_dir /home/chenshengjun/ABACUS-pot/apns-pseudopotentials-v1 +orbital_dir /home/chenshengjun/ABACUS-pot/apns-orbitals-efficiency-v1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/53/KPT b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/53/KPT new file mode 100644 index 00000000000..8719a39c88d --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/53/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +3 3 4 0 0 0 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/53/STRU b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/53/STRU new file mode 100644 index 00000000000..aa5bacc217e --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/53/STRU @@ -0,0 +1,42 @@ +ATOMIC_SPECIES +Ca 40.078 Ca.upf +Mg 24.305 Mg.PD04.PBE.UPF +O 15.999 O.upf + +NUMERICAL_ORBITAL +Ca_gga_10au_100Ry_4s2p1d.orb +Mg_gga_9au_100Ry_2s1p.orb +O_gga_6au_100Ry_2s2p1d.orb + +LATTICE_CONSTANT +1.889726 + +LATTICE_VECTORS +-2.097000000 0.000000000 10.485000000 +2.097000000 0.000000000 10.485000000 +0.000000000 2.097000000 -10.485000000 + +ATOMIC_POSITIONS +Direct + +Ca +0.0 +3 +0.800000000 0.800000000 1.000000000 1 1 1 +0.400000000 0.400000000 1.000000000 1 1 1 +0.200000000 0.200000000 1.000000000 1 1 1 + +Mg +0.0 +2 +1.000000000 1.000000000 1.000000000 1 1 1 +0.600000000 0.600000000 1.000000000 1 1 1 + +O +0.0 +5 +0.900000000 0.900000000 1.000000000 1 1 1 +0.700000000 0.700000000 1.000000000 1 1 1 +0.500000000 0.500000000 1.000000000 1 1 1 +0.300000000 0.300000000 1.000000000 1 1 1 +0.100000000 0.100000000 1.000000000 1 1 1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/53/energy b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/53/energy new file mode 100644 index 00000000000..c3bcf74ed56 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/53/energy @@ -0,0 +1 @@ +-5480.3591118956446735 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/53/log.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/53/log.out new file mode 100644 index 00000000000..9447e0dc1b0 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/53/log.out @@ -0,0 +1,667 @@ + + ABACUS v3.11.0-beta.4 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: unknown + + Fri Jun 26 15:03:14 2026 + MAKE THE DIR : OUT.CaOMgO/ + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz (x2) + WARNING: some of potential function is set to zero cause of less than 1e-30. + WARNING: some of potential function is set to zero cause of less than 1e-30. + WARNING: some of potential function is set to zero cause of less than 1e-30. + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + Warning: the number of valence electrons in pseudopotential > 2 for Ca: [Ar] 4s2 + Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. + If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + UNIFORM GRID DIM : 135 * 135 * 135 + UNIFORM GRID DIM(BIG): 45 * 45 * 45 + DONE(0.226874 SEC) : SYMMETRY + DONE(0.226986 SEC) : SETUP UNITCELL + DONE(0.365518 SEC) : INIT K-POINTS + ---------------------------------------------------------------- + Cell relaxation calculations + ---------------------------------------------------------------- + SPIN KPOINTS PROCESSES THREADS/PROC THREADS/TOTAL + 1 14 24 1 24 + ---------------------------------------------------------------- + Use Systematically Improvable Atomic bases + ---------------------------------------------------------------- + TOTAL NBASE 120 + ELEMENT ORBITALS NBASE NATOM + Ca 4s2p1d-10au 15 3 + Mg 2s1p-9au 5 2 + O 2s2p1d-6au 13 5 + ---------------------------------------------------------------- + Initial plane wave basis and FFT box + ---------------------------------------------------------------- + DONE(0.399122 SEC) : INIT PLANEWAVE + START CHARGE : ATOMIC + DONE(1.06896 SEC) : CHARGE + DONE(1.12408 SEC) : POTENTIALS + + ================================================================ + RELAX STEP: 1 (CELL_CHANGE# 1 IONS_CHANGE# 1) + ================================================================ + DONE(2.79708 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -5.46156719e+03 0.00000000e+00 1.4602e-01 13.71 + GE2 -5.46669980e+03 -5.13261108e+00 1.3865e-01 13.52 + GE3 -5.47411375e+03 -7.41395445e+00 2.0547e-02 13.49 + GE4 -5.47417163e+03 -5.78814958e-02 1.5118e-02 13.50 + GE5 -5.47418953e+03 -1.79001714e-02 5.1707e-03 13.52 + GE6 -5.47419731e+03 -7.77576853e-03 1.0868e-03 13.51 + GE7 -5.47419732e+03 -1.25625622e-05 5.1139e-04 13.52 + GE8 -5.47419735e+03 -2.39021805e-05 2.5947e-04 13.49 + GE9 -5.47419736e+03 -1.83533155e-05 1.0764e-04 13.50 + GE10 -5.47419737e+03 -1.31237603e-06 2.3076e-05 13.56 + GE11 -5.47419737e+03 -2.76207752e-07 2.1489e-06 13.55 + GE12 -5.47419737e+03 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IONS): 10.236238 kbar + ETOT DIFF (eV) : -0.064858 + LARGEST GRAD (eV/Angstrom) : 0.411700 + DONE(1107.698663 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 11 (CELL_CHANGE# 11 IONS_CHANGE# 1) + ================================================================ + DONE(1107.781502 SEC) : LOCAL POTENTIAL + DONE(1107.829405 SEC) : SYMMETRY + DONE(1107.829831 SEC) : INIT K-POINTS + DONE(1109.190928 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -5.48031352e+03 0.00000000e+00 3.9001e-03 8.10 + GE2 -5.48031556e+03 -2.04363089e-03 1.4011e-03 7.95 + GE3 -5.48031663e+03 -1.06938818e-03 6.9451e-04 7.93 + GE4 -5.48031687e+03 -2.40733117e-04 1.4485e-04 7.94 + GE5 -5.48031688e+03 -5.81162188e-06 8.4017e-05 7.94 + GE6 -5.48031688e+03 -1.19734677e-06 3.2380e-05 7.95 + GE7 -5.48031688e+03 -1.01934154e-07 1.0901e-05 7.96 + GE8 -5.48031688e+03 -2.30641675e-08 3.7883e-06 7.95 + GE9 -5.48031688e+03 3.66047565e-09 2.7611e-06 7.97 + GE10 -5.48031688e+03 -3.40293532e-09 1.7548e-07 7.99 + GE11 -5.48031688e+03 -6.18715512e-12 2.4164e-08 7.92 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 5.3021591291 0.0000000000 0.0000000000 + 0.0000000000 5.3021591291 -0.0000000000 + -0.0000000000 0.0000000000 38.0722879054 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 16.225535 kbar + ETOT DIFF (eV) : -0.028043 + LARGEST GRAD (eV/Angstrom) : 0.531907 + DONE(1204.888141 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 12 (CELL_CHANGE# 12 IONS_CHANGE# 1) + ================================================================ + DONE(1204.971871 SEC) : LOCAL POTENTIAL + DONE(1205.019098 SEC) : SYMMETRY + DONE(1205.019513 SEC) : INIT K-POINTS + DONE(1206.389541 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -5.48030380e+03 0.00000000e+00 1.0349e-02 8.14 + GE2 -5.48031848e+03 -1.46741880e-02 3.3959e-03 8.01 + GE3 -5.48032373e+03 -5.25087947e-03 1.8464e-03 7.99 + GE4 -5.48032546e+03 -1.72964714e-03 3.6941e-04 8.00 + GE5 -5.48032549e+03 -3.42367327e-05 1.2681e-04 7.99 + GE6 -5.48032549e+03 3.55868999e-06 7.5093e-05 8.00 + GE7 -5.48032549e+03 -4.92029644e-07 3.2156e-05 7.99 + GE8 -5.48032549e+03 -1.08569878e-07 1.0922e-05 8.01 + GE9 -5.48032549e+03 -7.62798887e-08 5.8628e-07 8.03 + GE10 -5.48032549e+03 -5.80045793e-11 2.5101e-07 8.00 + GE11 -5.48032549e+03 -3.17091700e-11 6.8627e-08 7.99 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 7.1048777294 0.0000000000 0.0000000000 + 0.0000000000 7.1048777294 0.0000000000 + 0.0000000000 -0.0000000000 25.1003281092 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 13.103361 kbar + ETOT DIFF (eV) : -0.008608 + LARGEST GRAD (eV/Angstrom) : 0.330956 + DONE(1302.662078 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 13 (CELL_CHANGE# 13 IONS_CHANGE# 1) + ================================================================ + DONE(1302.744903 SEC) : LOCAL POTENTIAL + DONE(1302.792295 SEC) : SYMMETRY + DONE(1302.792723 SEC) : INIT K-POINTS + DONE(1304.151129 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -5.48033271e+03 0.00000000e+00 3.4236e-03 8.04 + GE2 -5.48033479e+03 -2.07979850e-03 1.2035e-03 7.92 + GE3 -5.48033530e+03 -5.11957468e-04 6.0204e-04 7.90 + GE4 -5.48033547e+03 -1.72817444e-04 1.6693e-04 7.91 + GE5 -5.48033548e+03 -5.75879904e-06 7.3405e-05 7.94 + GE6 -5.48033547e+03 2.69787109e-06 4.5609e-05 7.92 + GE7 -5.48033547e+03 -2.14715938e-07 1.9797e-05 8.11 + GE8 -5.48033547e+03 -7.64755575e-08 5.5332e-06 7.93 + GE9 -5.48033547e+03 -1.43951898e-08 1.0251e-06 7.93 + GE10 -5.48033547e+03 -7.25443938e-10 2.5488e-07 7.94 + GE11 -5.48033547e+03 -2.86155924e-11 3.6041e-08 7.93 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 2.9525920861 0.0000000000 0.0000000000 + 0.0000000000 2.9525920861 0.0000000000 + 0.0000000000 -0.0000000000 16.8516161854 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 7.585600 kbar + ETOT DIFF (eV) : -0.009986 + LARGEST GRAD (eV/Angstrom) : 0.279479 + DONE(1399.671741 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 14 (CELL_CHANGE# 14 IONS_CHANGE# 1) + ================================================================ + DONE(1399.754472 SEC) : LOCAL POTENTIAL + DONE(1399.801931 SEC) : SYMMETRY + DONE(1399.802367 SEC) : INIT K-POINTS + DONE(1401.164092 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -5.48034782e+03 0.00000000e+00 1.4183e-03 7.90 + GE2 -5.48034845e+03 -6.33389151e-04 5.7756e-04 7.74 + GE3 -5.48034850e+03 -4.66671875e-05 3.2778e-04 7.75 + GE4 -5.48034852e+03 -2.23911442e-05 1.2946e-04 7.74 + GE5 -5.48034852e+03 -4.85395080e-06 8.6953e-05 7.77 + GE6 -5.48034852e+03 5.66911081e-06 5.6512e-05 8.31 + GE7 -5.48034852e+03 -1.77072745e-06 9.1184e-06 7.77 + GE8 -5.48034852e+03 1.18097323e-09 3.4936e-06 7.81 + GE9 -5.48034852e+03 -4.83139476e-09 7.4439e-07 7.76 + GE10 -5.48034852e+03 -4.80277916e-10 8.7553e-08 7.75 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -8.8034562740 0.0000000000 -0.0000000000 + 0.0000000000 -8.8034562740 0.0000000000 + -0.0000000000 0.0000000000 -5.4661847448 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -7.691032 kbar + ETOT DIFF (eV) : -0.013047 + LARGEST GRAD (eV/Angstrom) : 0.159970 + DONE(1487.391302 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 15 (CELL_CHANGE# 15 IONS_CHANGE# 1) + ================================================================ + DONE(1487.473927 SEC) : LOCAL POTENTIAL + DONE(1487.520972 SEC) : SYMMETRY + DONE(1487.521372 SEC) : INIT K-POINTS + DONE(1488.882405 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -5.48035166e+03 0.00000000e+00 1.7083e-03 7.90 + GE2 -5.48035253e+03 -8.75598536e-04 8.3863e-04 7.77 + GE3 -5.48035265e+03 -1.21635482e-04 4.0151e-04 7.75 + GE4 -5.48035267e+03 -1.28057537e-05 1.7408e-04 7.77 + GE5 -5.48035267e+03 -5.32079022e-06 1.3064e-04 7.77 + GE6 -5.48035266e+03 1.22739476e-05 8.2141e-05 7.78 + GE7 -5.48035266e+03 -4.56148630e-06 5.7811e-06 7.76 + GE8 -5.48035266e+03 1.27347120e-08 4.1306e-06 7.77 + GE9 -5.48035266e+03 -6.56689177e-09 8.6527e-07 7.76 + GE10 -5.48035266e+03 -6.61252204e-10 1.3433e-07 7.76 + GE11 -5.48035266e+03 -7.73394390e-12 2.2868e-08 7.75 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -5.7535828185 0.0000000000 0.0000000000 + 0.0000000000 -5.7535828185 0.0000000000 + 0.0000000000 -0.0000000000 -4.1371307096 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -5.214765 kbar + ETOT DIFF (eV) : -0.004144 + LARGEST GRAD (eV/Angstrom) : 0.118675 + DONE(1582.375829 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 16 (CELL_CHANGE# 16 IONS_CHANGE# 1) + ================================================================ + DONE(1582.461117 SEC) : LOCAL POTENTIAL + DONE(1582.508633 SEC) : SYMMETRY + DONE(1582.509067 SEC) : INIT K-POINTS + DONE(1583.867845 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -5.48035682e+03 0.00000000e+00 1.0890e-03 7.99 + GE2 -5.48035718e+03 -3.61122539e-04 3.4093e-04 7.86 + GE3 -5.48035721e+03 -3.01303194e-05 2.0940e-04 7.86 + GE4 -5.48035723e+03 -2.44704653e-05 6.3908e-05 7.89 + GE5 -5.48035724e+03 -2.32588386e-06 1.9262e-05 7.86 + GE6 -5.48035724e+03 -8.64871479e-08 1.1318e-05 7.88 + GE7 -5.48035724e+03 2.91546483e-08 5.0205e-06 7.86 + GE8 -5.48035724e+03 -7.22582379e-09 2.1381e-06 7.89 + GE9 -5.48035724e+03 5.48336623e-10 9.8251e-07 7.87 + GE10 -5.48035724e+03 -5.10440298e-10 4.5437e-08 7.86 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 2.5716599043 0.0000000000 0.0000000000 + 0.0000000000 2.5716599043 -0.0000000000 + 0.0000000000 -0.0000000000 -0.0574467390 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 1.695291 kbar + ETOT DIFF (eV) : -0.004572 + LARGEST GRAD (eV/Angstrom) : 0.081688 + DONE(1670.706667 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 17 (CELL_CHANGE# 17 IONS_CHANGE# 1) + ================================================================ + DONE(1670.789416 SEC) : LOCAL POTENTIAL + DONE(1670.836699 SEC) : SYMMETRY + DONE(1670.837111 SEC) : INIT K-POINTS + DONE(1672.202421 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -5.48035738e+03 0.00000000e+00 1.5419e-03 8.00 + GE2 -5.48035801e+03 -6.30959841e-04 5.5523e-04 7.84 + GE3 -5.48035813e+03 -1.23386675e-04 2.9337e-04 7.85 + GE4 -5.48035818e+03 -4.61838555e-05 8.0176e-05 7.85 + GE5 -5.48035818e+03 -3.03571761e-06 3.6475e-05 7.85 + GE6 -5.48035818e+03 -5.85287860e-07 1.0506e-05 7.85 + GE7 -5.48035818e+03 3.00618400e-09 3.3868e-06 7.85 + GE8 -5.48035818e+03 -1.82366397e-09 2.1081e-06 7.86 + GE9 -5.48035818e+03 2.11136669e-10 9.4763e-07 7.85 + GE10 -5.48035818e+03 -3.54214631e-10 8.6707e-08 7.85 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 2.0221050648 0.0000000000 0.0000000000 + 0.0000000000 2.0221050648 0.0000000000 + -0.0000000000 0.0000000000 0.2143711114 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 1.419527 kbar + ETOT DIFF (eV) : -0.000943 + LARGEST GRAD (eV/Angstrom) : 0.058385 + DONE(1758.867728 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 18 (CELL_CHANGE# 18 IONS_CHANGE# 1) + ================================================================ + DONE(1758.950434 SEC) : LOCAL POTENTIAL + DONE(1758.997824 SEC) : SYMMETRY + DONE(1758.998323 SEC) : INIT K-POINTS + DONE(1760.359660 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -5.48035897e+03 0.00000000e+00 5.9013e-04 7.96 + GE2 -5.48035904e+03 -7.69491231e-05 2.1507e-04 7.82 + GE3 -5.48035906e+03 -1.11833130e-05 1.1335e-04 7.82 + GE4 -5.48035906e+03 -5.02280136e-06 3.8029e-05 7.83 + GE5 -5.48035906e+03 -3.86798510e-07 2.2181e-05 7.84 + GE6 -5.48035906e+03 2.10135896e-07 1.2450e-05 7.82 + GE7 -5.48035906e+03 -3.64841070e-08 3.8671e-06 7.84 + GE8 -5.48035906e+03 -3.67594354e-09 1.0456e-06 7.82 + GE9 -5.48035906e+03 -1.17555947e-10 4.4060e-07 7.82 + GE10 -5.48035906e+03 -1.19876130e-10 4.7990e-08 7.83 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 0.7892639940 0.0000000000 0.0000000000 + 0.0000000000 0.7892639940 -0.0000000000 + -0.0000000000 0.0000000000 0.9883475160 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.855625 kbar + ETOT DIFF (eV) : -0.000881 + LARGEST GRAD (eV/Angstrom) : 0.018405 + DONE(1846.733210 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 19 (CELL_CHANGE# 19 IONS_CHANGE# 1) + ================================================================ + DONE(1846.815858 SEC) : LOCAL POTENTIAL + DONE(1846.863156 SEC) : SYMMETRY + DONE(1846.863646 SEC) : INIT K-POINTS + DONE(1848.222201 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -5.48035880e+03 0.00000000e+00 1.0450e-03 7.95 + GE2 -5.48035907e+03 -2.70511161e-04 3.9623e-04 7.81 + GE3 -5.48035910e+03 -2.92777047e-05 2.0288e-04 7.81 + GE4 -5.48035911e+03 -1.56327886e-05 7.7834e-05 7.81 + GE5 -5.48035911e+03 -1.39658786e-06 4.5914e-05 7.80 + GE6 -5.48035911e+03 1.22500180e-06 2.6724e-05 7.82 + GE7 -5.48035911e+03 -3.37012019e-07 5.6285e-06 7.82 + GE8 -5.48035911e+03 -1.41067137e-09 1.9365e-06 7.81 + GE9 -5.48035911e+03 -2.83835741e-09 1.6051e-07 7.84 + GE10 -5.48035911e+03 7.73394390e-12 4.4641e-08 7.78 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -0.3139479055 0.0000000000 0.0000000000 + 0.0000000000 -0.3139479055 0.0000000000 + 0.0000000000 0.0000000000 -0.1136158317 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.247171 kbar + ETOT DIFF (eV) : -0.000051 + LARGEST GRAD (eV/Angstrom) : 0.004067 + + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Geometry relaxation thresholds are reached within 18 steps. + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + TIME STATISTICS +------------------------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +------------------------------------------------------------------- + total 1934.46 195 9.92 100.00 + Driver atomic_world 1934.46 1 1934.46 100.00 + Relax_Driver relax_driver 1933.33 1 1933.33 99.94 + ESolver_KS runner 1774.96 19 93.42 91.75 + ESolver_KS_LCAO before_scf 28.96 19 1.52 1.50 + Potential cal_veff 38.78 225 0.17 2.00 + PotXC cal_veff 33.78 225 0.15 1.75 + XC_Functional v_xc 39.03 263 0.15 2.02 + HSolverLCAO solve 1689.47 206 8.20 87.34 + HamiltLCAO updateHk 950.20 2884 0.33 49.12 + OperatorLCAO init 950.19 14420 0.07 49.12 + Veff contributeHR 945.62 206 4.59 48.88 + Gint cal_gint_vl 945.62 206 4.59 48.88 + HSolverLCAO hamiltSolvePsiK 46.96 2884 0.02 2.43 + DiagoElpa elpa_solve 41.57 2884 0.01 2.15 + LCAO_domain dm2rho 688.61 206 3.34 35.60 + Gint cal_gint_rho 679.92 206 3.30 35.15 + ESolver_KS_LCAO cal_force 158.31 19 8.33 8.18 + Force_Stress_LCAO getForceStress 158.30 19 8.33 8.18 + Gint cal_gint_fvl 126.78 19 6.67 6.55 +------------------------------------------------------------------- + + + START Time : Fri Jun 26 15:03:14 2026 + FINISH Time : Fri Jun 26 15:35:28 2026 + TOTAL Time : 1934 + SEE INFORMATION IN : OUT.CaOMgO/ diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/53/str.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/53/str.out new file mode 100644 index 00000000000..d96367f52f7 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/53/str.out @@ -0,0 +1,16 @@ +4.194000 0.000000 0.000000 +0.000000 4.194000 0.000000 +0.000000 0.000000 4.194000 +-0.500000 -0.000000 2.500000 +0.500000 -0.000000 2.500000 +-0.000000 0.500000 -2.500000 +0.000000 0.500000 2.500000 Mg +-0.000000 0.500000 2.000000 O +-0.000000 0.500000 1.500000 Ca +-0.000000 0.500000 1.000000 O +-0.000000 0.500000 0.500000 Mg +-0.000000 0.500000 -0.000000 O +-0.000000 0.500000 -0.500000 Ca +-0.000000 0.500000 -1.000000 O +-0.000000 0.500000 -1.500000 Ca +-0.000000 0.500000 -2.000000 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/53/str_relax.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/53/str_relax.out new file mode 100644 index 00000000000..63d9634ed5d --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/53/str_relax.out @@ -0,0 +1,16 @@ +-2.3382031 0 11.4571525 +2.3382031 0 11.4571525 +0 2.3382031 -11.4571525 +1 0 0 +0 1 0 +0 0 1 +0.8 0.8 0 Ca +0.4072776763 0.4072776763 0 Ca +0.1927223237 0.1927223237 0 Ca +0.0045501549 0.0045501549 0 Mg +0.5954498451 0.5954498451 0 Mg +0.9088979803 0.9088979803 0 O +0.6911020197 0.6911020197 0 O +0.5063062934 0.5063062934 0 O +0.3 0.3 0 O +0.0936937066 0.0936937066 0 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/6/INPUT b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/6/INPUT new file mode 100644 index 00000000000..b2e869024c5 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/6/INPUT @@ -0,0 +1,9 @@ +INPUT_PARAMETERS +suffix CaOMgO +calculation cell-relax +ecutwfc 100 +basis_type lcao +kspacing 0.5 +scf_nmax 100 +pseudo_dir /home/chenshengjun/ABACUS-pot/apns-pseudopotentials-v1 +orbital_dir /home/chenshengjun/ABACUS-pot/apns-orbitals-efficiency-v1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/6/KPT b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/6/KPT new file mode 100644 index 00000000000..ec8b92e8b76 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/6/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +2 3 3 0 0 0 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/6/STRU b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/6/STRU new file mode 100644 index 00000000000..e0b77902e27 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/6/STRU @@ -0,0 +1,38 @@ +ATOMIC_SPECIES +Ca 40.078 Ca.upf +Mg 24.305 Mg.PD04.PBE.UPF +O 15.999 O.upf + +NUMERICAL_ORBITAL +Ca_gga_10au_100Ry_4s2p1d.orb +Mg_gga_9au_100Ry_2s1p.orb +O_gga_6au_100Ry_2s2p1d.orb + +LATTICE_CONSTANT +1.889726 + +LATTICE_VECTORS +-2.097000000 2.097000000 -4.194000000 +-4.194000000 -2.097000000 -2.097000000 +2.097000000 2.097000000 4.194000000 + +ATOMIC_POSITIONS +Direct + +Ca +0.0 +2 +0.666666667 0.666666667 1.000000000 1 1 1 +0.333333333 0.333333333 1.000000000 1 1 1 + +Mg +0.0 +1 +1.000000000 1.000000000 1.000000000 1 1 1 + +O +0.0 +3 +0.833333333 0.333333333 0.500000000 1 1 1 +0.500000000 1.000000000 0.500000000 1 1 1 +0.166666667 0.666666667 0.500000000 1 1 1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/6/energy b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/6/energy new file mode 100644 index 00000000000..ccf6e27f3c0 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/6/energy @@ -0,0 +1 @@ +-3493.5882213427557872 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/6/log.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/6/log.out new file mode 100644 index 00000000000..44b40838bf5 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/6/log.out @@ -0,0 +1,488 @@ + + ABACUS v3.11.0-beta.4 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: unknown + + Fri Jun 26 14:21:22 2026 + MAKE THE DIR : OUT.CaOMgO/ + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz (x2) + WARNING: some of potential function is set to zero cause of less than 1e-30. + WARNING: some of potential function is set to zero cause of less than 1e-30. + WARNING: some of potential function is set to zero cause of less than 1e-30. + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + Warning: the number of valence electrons in pseudopotential > 2 for Ca: [Ar] 4s2 + Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. + If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + UNIFORM GRID DIM : 64 * 64 * 64 + UNIFORM GRID DIM(BIG): 16 * 16 * 16 + DONE(0.213349 SEC) : SYMMETRY + DONE(0.213445 SEC) : SETUP UNITCELL + DONE(0.351812 SEC) : INIT K-POINTS + ---------------------------------------------------------------- + Cell relaxation calculations + ---------------------------------------------------------------- + SPIN KPOINTS PROCESSES THREADS/PROC THREADS/TOTAL + 1 10 24 1 24 + ---------------------------------------------------------------- + Use Systematically Improvable Atomic bases + ---------------------------------------------------------------- + TOTAL NBASE 74 + ELEMENT ORBITALS NBASE NATOM + Ca 4s2p1d-10au 15 2 + Mg 2s1p-9au 5 1 + O 2s2p1d-6au 13 3 + ---------------------------------------------------------------- + Initial plane wave basis and FFT box + ---------------------------------------------------------------- + DONE(0.357507 SEC) : INIT PLANEWAVE + START CHARGE : ATOMIC + DONE(1.00323 SEC) : CHARGE + DONE(1.03682 SEC) : POTENTIALS + + ================================================================ + RELAX STEP: 1 (CELL_CHANGE# 1 IONS_CHANGE# 1) + ================================================================ + DONE(1.2504 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.48168771e+03 0.00000000e+00 1.4037e-01 1.86 + GE2 -3.48546869e+03 -3.78098169e+00 1.3001e-01 1.76 + GE3 -3.48947909e+03 -4.01040363e+00 1.7161e-02 1.73 + GE4 -3.48946675e+03 1.23430550e-02 7.2078e-03 1.74 + GE5 -3.48947601e+03 -9.25679322e-03 1.3024e-03 1.76 + GE6 -3.48947629e+03 -2.77172332e-04 5.2983e-04 1.74 + GE7 -3.48947632e+03 -3.71033979e-05 1.5410e-04 1.74 + GE8 -3.48947633e+03 -5.24572997e-06 3.6575e-05 1.73 + GE9 -3.48947633e+03 -5.18878030e-08 1.0649e-05 1.73 + GE10 -3.48947633e+03 -1.79520306e-08 7.7966e-07 1.74 + GE11 -3.48947633e+03 -7.96596222e-11 5.4946e-08 1.78 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 783.5865363173 -0.0000000000 -9.6979856947 + -0.0000000000 793.9807920361 0.0000000000 + -9.6979856947 -0.0000000000 783.5865363173 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 787.051288 kbar + ETOT DIFF (eV) : 0.000000 + LARGEST GRAD (eV/Angstrom) : 2.114580 + DONE(22.728107 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 2 (CELL_CHANGE# 2 IONS_CHANGE# 1) + ================================================================ + DONE(22.820106 SEC) : LOCAL POTENTIAL + DONE(22.867589 SEC) : SYMMETRY + DONE(22.867950 SEC) : INIT K-POINTS + DONE(23.183441 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.49331982e+03 0.00000000e+00 1.2596e-02 1.29 + GE2 -3.49335563e+03 -3.58043030e-02 2.8578e-03 1.20 + GE3 -3.49335623e+03 -6.05503862e-04 1.3851e-03 1.21 + GE4 -3.49335697e+03 -7.39264119e-04 7.6886e-04 1.21 + GE5 -3.49335714e+03 -1.71311608e-04 1.3705e-04 1.19 + GE6 -3.49335715e+03 -4.34416016e-06 6.2488e-05 1.19 + GE7 -3.49335715e+03 -1.42237979e-06 1.0193e-05 1.19 + GE8 -3.49335715e+03 -6.99612565e-09 1.9813e-06 1.19 + GE9 -3.49335715e+03 -6.34183400e-11 2.4200e-07 1.20 + GE10 -3.49335715e+03 -3.86697195e-12 2.1590e-08 1.21 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 103.2345938829 0.0000000000 1.7881560937 + 0.0000000000 122.4118824660 0.0000000000 + 1.7881560937 0.0000000000 103.2345938829 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 109.627023 kbar + ETOT DIFF (eV) : -3.880821 + LARGEST GRAD (eV/Angstrom) : 0.581304 + DONE(37.657282 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 3 (CELL_CHANGE# 3 IONS_CHANGE# 1) + ================================================================ + DONE(37.749983 SEC) : LOCAL POTENTIAL + DONE(37.797349 SEC) : SYMMETRY + DONE(37.797709 SEC) : INIT K-POINTS + DONE(38.108066 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.49351353e+03 0.00000000e+00 1.0293e-02 1.19 + GE2 -3.49353586e+03 -2.23309699e-02 2.4382e-03 1.07 + GE3 -3.49353630e+03 -4.41305906e-04 1.3723e-03 1.10 + GE4 -3.49353713e+03 -8.21865092e-04 5.5195e-04 1.09 + GE5 -3.49353721e+03 -8.23617153e-05 8.1390e-05 1.09 + GE6 -3.49353721e+03 -5.69753460e-07 1.2655e-05 1.08 + GE7 -3.49353721e+03 -5.46789834e-09 3.6943e-06 1.09 + GE8 -3.49353721e+03 -1.74323096e-09 2.6135e-06 1.10 + GE9 -3.49353721e+03 -1.27996772e-09 2.2200e-07 1.09 + GE10 -3.49353721e+03 -3.86697195e-12 2.0361e-08 1.12 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 26.0481690174 -0.0000000000 2.5641338442 + -0.0000000000 44.0715136824 -0.0000000000 + 2.5641338442 -0.0000000000 26.0481690174 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 32.055951 kbar + ETOT DIFF (eV) : -0.180061 + LARGEST GRAD (eV/Angstrom) : 0.388090 + DONE(51.435511 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 4 (CELL_CHANGE# 4 IONS_CHANGE# 1) + ================================================================ + DONE(51.528188 SEC) : LOCAL POTENTIAL + DONE(51.575258 SEC) : SYMMETRY + DONE(51.575589 SEC) : INIT K-POINTS + DONE(51.878975 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.49341481e+03 0.00000000e+00 3.2981e-03 1.01 + GE2 -3.49341718e+03 -2.36370415e-03 2.8038e-03 0.91 + GE3 -3.49341853e+03 -1.35489452e-03 5.1237e-04 0.91 + GE4 -3.49341854e+03 -1.22958300e-05 1.0921e-04 0.91 + GE5 -3.49341854e+03 -1.62969047e-06 2.6893e-05 0.91 + GE6 -3.49341854e+03 -1.49710592e-07 1.9064e-05 0.91 + GE7 -3.49341854e+03 -9.32945653e-08 3.3345e-06 0.91 + GE8 -3.49341854e+03 -1.07347141e-09 5.9987e-07 0.91 + GE9 -3.49341854e+03 -7.73394390e-12 6.9168e-08 0.92 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -81.8152209755 0.0000000000 3.5302201374 + 0.0000000000 -66.7480449051 -0.0000000000 + 3.5302201374 0.0000000000 -81.8152209755 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -76.792829 kbar + ETOT DIFF (eV) : 0.118665 + LARGEST GRAD (eV/Angstrom) : 0.131619 + DONE(62.353652 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 5 (CELL_CHANGE# 5 IONS_CHANGE# 1) + ================================================================ + DONE(62.446145 SEC) : LOCAL POTENTIAL + DONE(62.493424 SEC) : SYMMETRY + DONE(62.493803 SEC) : INIT K-POINTS + DONE(62.802350 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.49352946e+03 0.00000000e+00 9.9646e-03 1.14 + GE2 -3.49355245e+03 -2.29918854e-02 7.1672e-03 1.03 + GE3 -3.49356273e+03 -1.02791622e-02 1.3433e-03 1.02 + GE4 -3.49356274e+03 -1.03135839e-05 3.9598e-04 1.03 + GE5 -3.49356276e+03 -2.51036859e-05 7.2199e-05 1.04 + GE6 -3.49356276e+03 -4.32683999e-07 3.8293e-05 1.05 + GE7 -3.49356276e+03 -4.52494496e-07 1.1601e-05 1.04 + GE8 -3.49356276e+03 -2.47973443e-08 1.6429e-06 1.03 + GE9 -3.49356276e+03 -4.40834802e-11 2.3617e-07 1.04 + GE10 -3.49356276e+03 -3.09357756e-12 1.8571e-08 1.03 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -13.2102108744 0.0000000000 2.9634168892 + 0.0000000000 4.0023798448 -0.0000000000 + 2.9634168892 -0.0000000000 -13.2102108744 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -7.472681 kbar + ETOT DIFF (eV) : -0.144218 + LARGEST GRAD (eV/Angstrom) : 0.283465 + DONE(75.526701 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 6 (CELL_CHANGE# 6 IONS_CHANGE# 1) + ================================================================ + DONE(75.619436 SEC) : LOCAL POTENTIAL + DONE(75.666735 SEC) : SYMMETRY + DONE(75.667092 SEC) : INIT K-POINTS + DONE(75.976895 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.49356346e+03 0.00000000e+00 4.8587e-03 1.15 + GE2 -3.49356894e+03 -5.48475685e-03 3.2842e-03 1.03 + GE3 -3.49357131e+03 -2.36152972e-03 6.4036e-04 1.03 + GE4 -3.49357131e+03 -2.42222096e-06 2.1158e-04 1.03 + GE5 -3.49357131e+03 -6.60852513e-06 5.4704e-05 1.03 + GE6 -3.49357131e+03 -9.06931759e-07 3.1653e-05 1.03 + GE7 -3.49357132e+03 -2.51180710e-07 4.5951e-06 1.03 + GE8 -3.49357132e+03 -1.90719057e-09 7.8286e-07 1.03 + GE9 -3.49357132e+03 -1.08275215e-11 1.0570e-07 1.02 + GE10 -3.49357132e+03 3.09357756e-12 7.8770e-09 1.04 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -10.7685532998 0.0000000000 2.6268115107 + 0.0000000000 2.7423823359 0.0000000000 + 2.6268115107 0.0000000000 -10.7685532998 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -6.264908 kbar + ETOT DIFF (eV) : -0.008553 + LARGEST GRAD (eV/Angstrom) : 0.235610 + DONE(88.682728 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 7 (CELL_CHANGE# 7 IONS_CHANGE# 1) + ================================================================ + DONE(88.775314 SEC) : LOCAL POTENTIAL + DONE(88.822503 SEC) : SYMMETRY + DONE(88.822858 SEC) : INIT K-POINTS + DONE(89.131480 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.49358527e+03 0.00000000e+00 2.0608e-03 1.14 + GE2 -3.49358619e+03 -9.25013110e-04 8.1363e-04 1.03 + GE3 -3.49358636e+03 -1.68349987e-04 4.2227e-04 1.04 + GE4 -3.49358641e+03 -5.02941558e-05 8.4423e-05 1.03 + GE5 -3.49358641e+03 -1.67500829e-06 4.8254e-05 1.03 + GE6 -3.49358641e+03 -7.97327853e-07 1.3919e-05 1.04 + GE7 -3.49358641e+03 -3.58924603e-08 2.2863e-06 1.05 + GE8 -3.49358641e+03 -3.30239405e-10 3.0543e-07 1.04 + GE9 -3.49358641e+03 -4.64036634e-12 2.6818e-08 1.05 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -2.4603865915 0.0000000000 1.5959266820 + 0.0000000000 -0.8760077927 0.0000000000 + 1.5959266820 0.0000000000 -2.4603865915 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -1.932260 kbar + ETOT DIFF (eV) : -0.015096 + LARGEST GRAD (eV/Angstrom) : 0.084454 + DONE(100.889157 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 8 (CELL_CHANGE# 8 IONS_CHANGE# 1) + ================================================================ + DONE(100.981632 SEC) : LOCAL POTENTIAL + DONE(101.028799 SEC) : SYMMETRY + DONE(101.029111 SEC) : INIT K-POINTS + DONE(101.341267 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.49358445e+03 0.00000000e+00 3.0180e-03 1.16 + GE2 -3.49358635e+03 -1.90121831e-03 1.2457e-03 1.04 + GE3 -3.49358679e+03 -4.33983034e-04 6.0660e-04 1.05 + GE4 -3.49358689e+03 -9.95531666e-05 1.2079e-04 1.04 + GE5 -3.49358689e+03 -3.28147914e-06 7.7198e-05 1.04 + GE6 -3.49358689e+03 -2.00867770e-06 1.9399e-05 1.04 + GE7 -3.49358689e+03 -6.58924287e-08 3.2618e-06 1.03 + GE8 -3.49358689e+03 -6.43464133e-10 4.2469e-07 1.07 + GE9 -3.49358689e+03 -1.08275215e-11 3.5893e-08 1.05 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -1.7174274726 0.0000000000 1.0354003486 + 0.0000000000 0.7233886154 -0.0000000000 + 1.0354003486 0.0000000000 -1.7174274726 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.903822 kbar + ETOT DIFF (eV) : -0.000480 + LARGEST GRAD (eV/Angstrom) : 0.074007 + DONE(113.138333 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 9 (CELL_CHANGE# 9 IONS_CHANGE# 1) + ================================================================ + DONE(113.231016 SEC) : LOCAL POTENTIAL + DONE(113.278313 SEC) : SYMMETRY + DONE(113.278679 SEC) : INIT K-POINTS + DONE(113.586826 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.49358730e+03 0.00000000e+00 2.5276e-04 1.15 + GE2 -3.49358731e+03 -5.07734809e-06 1.1214e-04 1.05 + GE3 -3.49358731e+03 -5.37966641e-06 5.1938e-05 1.04 + GE4 -3.49358732e+03 -6.32212791e-07 6.1310e-06 1.04 + GE5 -3.49358732e+03 -6.49264591e-09 3.7289e-06 1.05 + GE6 -3.49358732e+03 -3.96132607e-09 1.2950e-06 1.05 + GE7 -3.49358732e+03 -2.85382530e-10 1.9735e-07 1.09 + GE8 -3.49358732e+03 -2.32018317e-12 4.6221e-08 1.07 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -0.1145737901 0.0000000000 -0.1710508393 + 0.0000000000 4.1651643225 -0.0000000000 + -0.1710508393 -0.0000000000 -0.1145737901 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 1.312006 kbar + ETOT DIFF (eV) : -0.000424 + LARGEST GRAD (eV/Angstrom) : 0.051602 + DONE(124.403535 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 10 (CELL_CHANGE# 10 IONS_CHANGE# 1) + ================================================================ + DONE(124.495986 SEC) : LOCAL POTENTIAL + DONE(124.543463 SEC) : SYMMETRY + DONE(124.543834 SEC) : INIT K-POINTS + DONE(124.855244 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.49358780e+03 0.00000000e+00 3.8876e-04 1.17 + GE2 -3.49358780e+03 7.77153087e-08 2.3724e-04 1.05 + GE3 -3.49358783e+03 -3.10578350e-05 7.9734e-05 1.05 + GE4 -3.49358783e+03 -9.42177662e-07 1.6199e-05 1.06 + GE5 -3.49358783e+03 -6.36604124e-08 8.2295e-06 1.05 + GE6 -3.49358783e+03 -1.50672695e-08 1.8476e-06 1.05 + GE7 -3.49358783e+03 -2.98530235e-10 1.7443e-07 1.05 + GE8 -3.49358783e+03 0.00000000e+00 1.0688e-08 1.05 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -0.5144182987 -0.0000000000 -0.0085823318 + -0.0000000000 2.2318727587 0.0000000000 + -0.0085823318 0.0000000000 -0.5144182987 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.401012 kbar + ETOT DIFF (eV) : -0.000519 + LARGEST GRAD (eV/Angstrom) : 0.035054 + DONE(135.682805 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 11 (CELL_CHANGE# 11 IONS_CHANGE# 1) + ================================================================ + DONE(135.775353 SEC) : LOCAL POTENTIAL + DONE(135.822668 SEC) : SYMMETRY + DONE(135.823031 SEC) : INIT K-POINTS + DONE(136.132539 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.49358815e+03 0.00000000e+00 6.2349e-05 1.15 + GE2 -3.49358815e+03 -7.94485629e-07 2.7432e-05 1.05 + GE3 -3.49358815e+03 -2.50326882e-07 1.1730e-05 1.04 + GE4 -3.49358815e+03 -3.43858880e-08 2.6757e-06 1.05 + GE5 -3.49358815e+03 -1.61794106e-09 1.8882e-06 1.04 + GE6 -3.49358815e+03 -1.14153012e-09 3.6210e-07 1.04 + GE7 -3.49358815e+03 -1.93348598e-11 6.3493e-08 1.05 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -0.9686106705 -0.0000000000 0.1840294690 + -0.0000000000 -0.0287870045 0.0000000000 + 0.1840294690 -0.0000000000 -0.9686106705 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.655336 kbar + ETOT DIFF (eV) : -0.000314 + LARGEST GRAD (eV/Angstrom) : 0.015454 + DONE(145.849438 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 12 (CELL_CHANGE# 12 IONS_CHANGE# 1) + ================================================================ + DONE(145.942179 SEC) : LOCAL POTENTIAL + DONE(145.989232 SEC) : SYMMETRY + DONE(145.989571 SEC) : INIT K-POINTS + DONE(146.298616 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.49358815e+03 0.00000000e+00 3.4808e-04 1.16 + GE2 -3.49358818e+03 -2.58445304e-05 1.6791e-04 1.05 + GE3 -3.49358819e+03 -8.89743378e-06 6.2177e-05 1.04 + GE4 -3.49358819e+03 -7.75737775e-07 1.4396e-05 1.05 + GE5 -3.49358819e+03 -4.48460471e-08 1.0222e-05 1.04 + GE6 -3.49358819e+03 -3.42551843e-08 2.0503e-06 1.04 + GE7 -3.49358819e+03 -6.05567808e-10 3.4086e-07 1.04 + GE8 -3.49358819e+03 -5.41376073e-12 3.8069e-08 1.05 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -0.0643603133 0.0000000000 0.1309220925 + 0.0000000000 0.5733481121 0.0000000000 + 0.1309220925 0.0000000000 -0.0643603133 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.148209 kbar + ETOT DIFF (eV) : -0.000037 + LARGEST GRAD (eV/Angstrom) : 0.012883 + DONE(157.040406 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 13 (CELL_CHANGE# 13 IONS_CHANGE# 1) + ================================================================ + DONE(157.133381 SEC) : LOCAL POTENTIAL + DONE(157.180609 SEC) : SYMMETRY + DONE(157.180960 SEC) : INIT K-POINTS + DONE(157.489009 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.49358819e+03 0.00000000e+00 2.7202e-05 1.15 + GE2 -3.49358819e+03 -1.12723006e-07 8.4749e-06 1.04 + GE3 -3.49358819e+03 -1.55684291e-08 5.5419e-06 1.05 + GE4 -3.49358819e+03 -1.28360267e-08 1.2113e-06 1.05 + GE5 -3.49358819e+03 -3.82056829e-10 3.4085e-07 1.04 + GE6 -3.49358819e+03 -2.70688037e-11 1.8865e-07 1.05 + GE7 -3.49358819e+03 -2.32018317e-12 3.6045e-08 1.07 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 0.4635818109 0.0000000000 0.1000248463 + 0.0000000000 0.9242276362 -0.0000000000 + 0.1000248463 0.0000000000 0.4635818109 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.617130 kbar + ETOT DIFF (eV) : -0.000005 + LARGEST GRAD (eV/Angstrom) : 0.011382 + DONE(167.241779 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 14 (CELL_CHANGE# 14 IONS_CHANGE# 1) + ================================================================ + DONE(167.334336 SEC) : LOCAL POTENTIAL + DONE(167.381694 SEC) : SYMMETRY + DONE(167.382050 SEC) : INIT K-POINTS + DONE(167.690811 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.49358822e+03 0.00000000e+00 8.0664e-05 1.15 + GE2 -3.49358822e+03 -1.61772529e-06 4.4545e-05 1.04 + GE3 -3.49358822e+03 -5.24652966e-07 1.1966e-05 1.05 + GE4 -3.49358822e+03 -1.84392691e-08 3.5796e-06 1.04 + GE5 -3.49358822e+03 -1.98685019e-09 7.6490e-07 1.05 + GE6 -3.49358822e+03 -1.12142187e-10 4.6510e-07 1.04 + GE7 -3.49358822e+03 -6.26449456e-11 8.7701e-08 1.05 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 0.1075210194 0.0000000000 0.0468824422 + 0.0000000000 0.2774524362 -0.0000000000 + 0.0468824422 -0.0000000000 0.1075210194 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.164165 kbar + ETOT DIFF (eV) : -0.000030 + LARGEST GRAD (eV/Angstrom) : 0.005472 + + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Geometry relaxation thresholds are reached within 13 steps. + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + TIME STATISTICS +----------------------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +----------------------------------------------------------------- + total 177.40 145 1.22 100.00 + Driver atomic_world 177.40 1 177.40 100.00 + Charge atomic_rho 2.55 28 0.09 1.44 + Relax_Driver relax_driver 176.36 1 176.36 99.41 + ESolver_KS runner 145.95 14 10.43 82.27 + ESolver_KS_LCAO before_scf 6.05 14 0.43 3.41 + Potential cal_veff 1.90 137 0.01 1.07 + XC_Functional v_xc 2.00 165 0.01 1.13 + HSolverLCAO solve 134.65 123 1.09 75.90 + HamiltLCAO updateHk 68.48 1230 0.06 38.60 + OperatorLCAO init 68.47 6150 0.01 38.60 + Veff contributeHR 66.97 123 0.54 37.75 + Gint cal_gint_vl 66.97 123 0.54 37.75 + Gint hr_gint_to_hR 8.77 123 0.07 4.94 + HSolverLCAO hamiltSolvePsiK 11.14 1230 0.01 6.28 + DiagoElpa elpa_solve 9.45 1230 0.01 5.33 + LCAO_domain dm2rho 54.05 123 0.44 30.47 + Gint cal_gint_rho 49.44 123 0.40 27.87 + Gint dm_2d_to_gint 1.95 137 0.01 1.10 + ESolver_KS_LCAO cal_force 30.38 14 2.17 17.13 + Force_Stress_LCAO getForceStress 30.38 14 2.17 17.13 + Stress stress_loc 5.15 14 0.37 2.90 + Stress stress_cc 6.74 14 0.48 3.80 + Gint cal_gint_fvl 11.86 14 0.85 6.68 +----------------------------------------------------------------- + + + START Time : Fri Jun 26 14:21:22 2026 + FINISH Time : Fri Jun 26 14:24:19 2026 + TOTAL Time : 177 + SEE INFORMATION IN : OUT.CaOMgO/ diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/6/str.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/6/str.out new file mode 100644 index 00000000000..d2534a4169f --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/6/str.out @@ -0,0 +1,12 @@ +4.194000 0.000000 0.000000 +0.000000 4.194000 0.000000 +0.000000 0.000000 4.194000 +-0.500000 0.500000 -1.000000 +-1.000000 -0.500000 -0.500000 +0.500000 0.500000 1.000000 +-1.000000 0.500000 -0.500000 Mg +-0.500000 0.500000 -0.500000 O +-0.500000 0.500000 -0.000000 Ca +-1.000000 -0.000000 -0.500000 O +0.000000 0.500000 0.500000 Ca +-0.500000 0.000000 0.000000 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/6/str_relax.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/6/str_relax.out new file mode 100644 index 00000000000..a28ee7b63ff --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/6/str_relax.out @@ -0,0 +1,12 @@ +-2.32974791 2.35484336 -4.64799934 +-4.64799934 -2.35484336 -2.32974791 +2.32974791 2.35484336 4.64799934 +1 0 0 +0 1 0 +0 0 1 +0.6655779721 0.6655779721 0 Ca +0.3344220279 0.3344220279 0 Ca +0 0 0 Mg +0.8464498726 0.3464498726 0.5 O +0.5 0 0.5 O +0.1535501274 0.6535501274 0.5 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/7/INPUT b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/7/INPUT new file mode 100644 index 00000000000..b2e869024c5 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/7/INPUT @@ -0,0 +1,9 @@ +INPUT_PARAMETERS +suffix CaOMgO +calculation cell-relax +ecutwfc 100 +basis_type lcao +kspacing 0.5 +scf_nmax 100 +pseudo_dir /home/chenshengjun/ABACUS-pot/apns-pseudopotentials-v1 +orbital_dir /home/chenshengjun/ABACUS-pot/apns-orbitals-efficiency-v1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/7/KPT b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/7/KPT new file mode 100644 index 00000000000..ec8b92e8b76 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/7/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +2 3 3 0 0 0 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/7/STRU b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/7/STRU new file mode 100644 index 00000000000..666df3d0ad0 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/7/STRU @@ -0,0 +1,38 @@ +ATOMIC_SPECIES +Ca 40.078 Ca.upf +Mg 24.305 Mg.PD04.PBE.UPF +O 15.999 O.upf + +NUMERICAL_ORBITAL +Ca_gga_10au_100Ry_4s2p1d.orb +Mg_gga_9au_100Ry_2s1p.orb +O_gga_6au_100Ry_2s2p1d.orb + +LATTICE_CONSTANT +1.889726 + +LATTICE_VECTORS +-2.097000000 2.097000000 -4.194000000 +-4.194000000 -2.097000000 -2.097000000 +2.097000000 2.097000000 4.194000000 + +ATOMIC_POSITIONS +Direct + +Ca +0.0 +1 +0.333333333 0.333333333 1.000000000 1 1 1 + +Mg +0.0 +2 +1.000000000 1.000000000 1.000000000 1 1 1 +0.666666667 0.666666667 1.000000000 1 1 1 + +O +0.0 +3 +0.833333333 0.333333333 0.500000000 1 1 1 +0.500000000 1.000000000 0.500000000 1 1 1 +0.166666667 0.666666667 0.500000000 1 1 1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/7/energy b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/7/energy new file mode 100644 index 00000000000..c48632bf156 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/7/energy @@ -0,0 +1 @@ +-2466.7818285240700789 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/7/log.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/7/log.out new file mode 100644 index 00000000000..9ebcf3e257e --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/7/log.out @@ -0,0 +1,350 @@ + + ABACUS v3.11.0-beta.4 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: unknown + + Fri Jun 26 14:24:23 2026 + MAKE THE DIR : OUT.CaOMgO/ + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz (x2) + WARNING: some of potential function is set to zero cause of less than 1e-30. + WARNING: some of potential function is set to zero cause of less than 1e-30. + WARNING: some of potential function is set to zero cause of less than 1e-30. + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + Warning: the number of valence electrons in pseudopotential > 2 for Ca: [Ar] 4s2 + Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. + If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + UNIFORM GRID DIM : 64 * 64 * 64 + UNIFORM GRID DIM(BIG): 16 * 16 * 16 + DONE(0.21587 SEC) : SYMMETRY + DONE(0.215917 SEC) : SETUP UNITCELL + DONE(0.353809 SEC) : INIT K-POINTS + ---------------------------------------------------------------- + Cell relaxation calculations + ---------------------------------------------------------------- + SPIN KPOINTS PROCESSES THREADS/PROC THREADS/TOTAL + 1 10 24 1 24 + ---------------------------------------------------------------- + Use Systematically Improvable Atomic bases + ---------------------------------------------------------------- + TOTAL NBASE 64 + ELEMENT ORBITALS NBASE NATOM + Ca 4s2p1d-10au 15 1 + Mg 2s1p-9au 5 2 + O 2s2p1d-6au 13 3 + ---------------------------------------------------------------- + Initial plane wave basis and FFT box + ---------------------------------------------------------------- + DONE(0.359813 SEC) : INIT PLANEWAVE + START CHARGE : ATOMIC + DONE(0.992391 SEC) : CHARGE + DONE(1.02588 SEC) : POTENTIALS + + ================================================================ + RELAX STEP: 1 (CELL_CHANGE# 1 IONS_CHANGE# 1) + ================================================================ + DONE(1.23592 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -2.45799168e+03 0.00000000e+00 1.7461e-01 1.32 + GE2 -2.46235655e+03 -4.36486213e+00 1.4108e-01 1.23 + GE3 -2.46506121e+03 -2.70466674e+00 2.2039e-02 1.23 + GE4 -2.46504949e+03 1.17210233e-02 6.1052e-03 1.26 + GE5 -2.46505485e+03 -5.35600375e-03 1.2029e-03 1.23 + GE6 -2.46505512e+03 -2.73779870e-04 3.9680e-04 1.23 + GE7 -2.46505514e+03 -1.83860557e-05 5.6192e-05 1.24 + GE8 -2.46505514e+03 1.52579112e-07 2.2124e-05 1.24 + GE9 -2.46505514e+03 -6.22497411e-08 8.1300e-07 1.24 + GE10 -2.46505514e+03 -2.70688037e-11 1.3372e-07 1.24 + GE11 -2.46505514e+03 3.86697195e-13 7.4603e-09 1.24 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 431.6240685765 -0.0000000000 -9.6362837236 + -0.0000000000 442.0219078998 0.0000000000 + -9.6362837236 -0.0000000000 431.6240685765 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 435.090015 kbar + ETOT DIFF (eV) : 0.000000 + LARGEST GRAD (eV/Angstrom) : 2.211694 + DONE(16.591922 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 2 (CELL_CHANGE# 2 IONS_CHANGE# 1) + ================================================================ + DONE(16.684605 SEC) : LOCAL POTENTIAL + DONE(16.731855 SEC) : SYMMETRY + DONE(16.732203 SEC) : INIT K-POINTS + DONE(17.040533 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -2.46595220e+03 0.00000000e+00 3.1797e-02 0.78 + GE2 -2.46608993e+03 -1.37732787e-01 1.7107e-02 0.71 + GE3 -2.46615177e+03 -6.18392539e-02 4.7182e-03 0.70 + GE4 -2.46615405e+03 -2.27572859e-03 2.0723e-03 0.71 + GE5 -2.46615460e+03 -5.47522326e-04 1.0282e-03 0.70 + GE6 -2.46615489e+03 -2.94789373e-04 1.6369e-04 0.70 + GE7 -2.46615489e+03 -1.29405045e-06 1.8314e-05 0.71 + GE8 -2.46615489e+03 -8.86619329e-09 2.6682e-06 0.70 + GE9 -2.46615489e+03 -1.75947224e-10 1.7861e-07 0.71 + GE10 -2.46615489e+03 -3.86697195e-13 3.1390e-08 0.71 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -156.8924067659 0.0000000000 6.1143538608 + 0.0000000000 -132.1664519155 -0.0000000000 + 6.1143538608 -0.0000000000 -156.8924067659 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -148.650422 kbar + ETOT DIFF (eV) : -1.099753 + LARGEST GRAD (eV/Angstrom) : 0.340792 + DONE(26.091982 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 3 (CELL_CHANGE# 3 IONS_CHANGE# 1) + ================================================================ + DONE(26.184047 SEC) : LOCAL POTENTIAL + DONE(26.231223 SEC) : SYMMETRY + DONE(26.231582 SEC) : INIT K-POINTS + DONE(26.554868 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -2.46623292e+03 0.00000000e+00 4.6322e-02 0.96 + GE2 -2.46663904e+03 -4.06120134e-01 2.3484e-02 0.87 + GE3 -2.46674998e+03 -1.10934512e-01 5.8736e-03 0.87 + GE4 -2.46675270e+03 -2.72573653e-03 1.7118e-03 0.87 + GE5 -2.46675304e+03 -3.31878658e-04 9.3427e-04 0.88 + GE6 -2.46675327e+03 -2.37179571e-04 1.2875e-04 0.87 + GE7 -2.46675327e+03 -9.40196612e-07 2.1283e-05 0.87 + GE8 -2.46675327e+03 -2.11144402e-08 4.1416e-06 0.87 + GE9 -2.46675327e+03 -7.50965953e-10 4.2499e-07 0.87 + GE10 -2.46675327e+03 -3.82830223e-11 6.9056e-08 0.88 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -21.0828716796 -0.0000000000 4.7608316732 + 0.0000000000 8.7540726671 0.0000000000 + 4.7608316732 0.0000000000 -21.0828716796 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -11.137224 kbar + ETOT DIFF (eV) : -0.598382 + LARGEST GRAD (eV/Angstrom) : 0.249776 + DONE(37.503115 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 4 (CELL_CHANGE# 4 IONS_CHANGE# 1) + ================================================================ + DONE(37.595794 SEC) : LOCAL POTENTIAL + DONE(37.643025 SEC) : SYMMETRY + DONE(37.643384 SEC) : INIT K-POINTS + DONE(37.965752 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -2.46672038e+03 0.00000000e+00 1.3265e-02 0.97 + GE2 -2.46674497e+03 -2.45838434e-02 6.6633e-03 0.88 + GE3 -2.46675305e+03 -8.07777940e-03 1.7950e-03 0.88 + GE4 -2.46675326e+03 -2.10786445e-04 3.9764e-04 0.87 + GE5 -2.46675327e+03 -1.41374321e-05 9.7038e-05 0.87 + GE6 -2.46675327e+03 -2.71683627e-06 5.3055e-05 0.87 + GE7 -2.46675327e+03 -3.58773017e-07 4.0161e-06 0.88 + GE8 -2.46675327e+03 -1.29543560e-10 7.7250e-07 0.88 + GE9 -2.46675327e+03 -2.20417401e-11 4.6542e-08 0.88 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -21.0828230856 -0.0000000000 4.7608336727 + 0.0000000000 8.7540986931 -0.0000000000 + 4.7608336727 0.0000000000 -21.0828230856 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -11.137182 kbar + ETOT DIFF (eV) : -0.000000 + LARGEST GRAD (eV/Angstrom) : 0.249784 + DONE(48.057697 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 5 (CELL_CHANGE# 5 IONS_CHANGE# 1) + ================================================================ + DONE(48.150684 SEC) : LOCAL POTENTIAL + DONE(48.197877 SEC) : SYMMETRY + DONE(48.198233 SEC) : INIT K-POINTS + DONE(48.519332 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -2.46677544e+03 0.00000000e+00 3.1800e-03 0.98 + GE2 -2.46677647e+03 -1.03253362e-03 1.1411e-03 0.92 + GE3 -2.46677684e+03 -3.70392479e-04 6.5654e-04 0.89 + GE4 -2.46677691e+03 -6.13381295e-05 9.9143e-05 0.89 + GE5 -2.46677691e+03 -2.21888204e-06 7.2047e-05 0.89 + GE6 -2.46677691e+03 -1.38041425e-06 1.1007e-05 0.89 + GE7 -2.46677691e+03 -3.57772245e-09 1.0337e-06 0.89 + GE8 -2.46677691e+03 -4.75637550e-11 1.5748e-07 0.89 + GE9 -2.46677691e+03 7.73394390e-13 1.6198e-08 0.89 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -8.4265419993 -0.0000000000 3.1278230030 + -0.0000000000 4.7381680844 0.0000000000 + 3.1278230030 -0.0000000000 -8.4265419993 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -4.038305 kbar + ETOT DIFF (eV) : -0.023635 + LARGEST GRAD (eV/Angstrom) : 0.113505 + DONE(58.765339 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 6 (CELL_CHANGE# 6 IONS_CHANGE# 1) + ================================================================ + DONE(58.857524 SEC) : LOCAL POTENTIAL + DONE(58.905168 SEC) : SYMMETRY + DONE(58.905548 SEC) : INIT K-POINTS + DONE(59.232180 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -2.46678151e+03 0.00000000e+00 1.0196e-03 0.97 + GE2 -2.46678161e+03 -1.05267470e-04 3.6131e-04 0.89 + GE3 -2.46678165e+03 -3.74248859e-05 2.1146e-04 0.89 + GE4 -2.46678166e+03 -6.30360744e-06 2.9845e-05 0.89 + GE5 -2.46678166e+03 -2.27065499e-07 2.2386e-05 0.89 + GE6 -2.46678166e+03 -1.37939530e-07 3.5391e-06 0.89 + GE7 -2.46678166e+03 -3.61175180e-10 3.2682e-07 0.89 + GE8 -2.46678166e+03 -1.54678878e-12 5.1158e-08 0.91 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 1.4429091971 0.0000000000 1.8346724602 + 0.0000000000 2.2001796777 0.0000000000 + 1.8346724602 0.0000000000 1.4429091971 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 1.695333 kbar + ETOT DIFF (eV) : -0.004749 + LARGEST GRAD (eV/Angstrom) : 0.018844 + DONE(68.572528 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 7 (CELL_CHANGE# 7 IONS_CHANGE# 1) + ================================================================ + DONE(68.664863 SEC) : LOCAL POTENTIAL + DONE(68.712046 SEC) : SYMMETRY + DONE(68.712396 SEC) : INIT K-POINTS + DONE(69.039444 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -2.46678125e+03 0.00000000e+00 2.0123e-03 0.97 + GE2 -2.46678162e+03 -3.68389666e-04 7.4334e-04 0.89 + GE3 -2.46678179e+03 -1.66566707e-04 4.2275e-04 0.89 + GE4 -2.46678181e+03 -2.19629297e-05 6.3603e-05 0.89 + GE5 -2.46678181e+03 -9.15251936e-07 4.8367e-05 0.88 + GE6 -2.46678181e+03 -5.84832331e-07 7.6822e-06 0.89 + GE7 -2.46678181e+03 -1.60479336e-09 7.3852e-07 0.90 + GE8 -2.46678181e+03 -2.70688037e-11 1.0639e-07 0.90 + GE9 -2.46678181e+03 1.54678878e-12 1.0427e-08 0.91 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -0.7904605601 -0.0000000000 0.0783398823 + -0.0000000000 -0.4025721807 0.0000000000 + 0.0783398823 0.0000000000 -0.7904605601 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.661164 kbar + ETOT DIFF (eV) : -0.000155 + LARGEST GRAD (eV/Angstrom) : 0.007100 + DONE(79.273472 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 8 (CELL_CHANGE# 8 IONS_CHANGE# 1) + ================================================================ + DONE(79.365876 SEC) : LOCAL POTENTIAL + DONE(79.413294 SEC) : SYMMETRY + DONE(79.413672 SEC) : INIT K-POINTS + DONE(79.736809 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -2.46678180e+03 0.00000000e+00 3.2666e-04 0.97 + GE2 -2.46678181e+03 -1.15408092e-05 1.3247e-04 0.90 + GE3 -2.46678181e+03 -3.24432334e-06 5.2931e-05 0.90 + GE4 -2.46678181e+03 -4.07585804e-07 1.6999e-05 0.90 + GE5 -2.46678181e+03 -2.21283603e-08 6.3369e-06 0.90 + GE6 -2.46678181e+03 -1.50494814e-08 1.9925e-06 0.89 + GE7 -2.46678181e+03 -1.71693555e-10 1.4331e-07 0.90 + GE8 -2.46678181e+03 1.16009159e-12 2.4403e-08 0.91 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -0.6381135491 -0.0000000000 0.1986272130 + -0.0000000000 -0.2252741335 -0.0000000000 + 0.1986272130 -0.0000000000 -0.6381135491 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.500500 kbar + ETOT DIFF (eV) : -0.000001 + LARGEST GRAD (eV/Angstrom) : 0.007902 + DONE(89.430995 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 9 (CELL_CHANGE# 9 IONS_CHANGE# 1) + ================================================================ + DONE(89.523439 SEC) : LOCAL POTENTIAL + DONE(89.570670 SEC) : SYMMETRY + DONE(89.571018 SEC) : INIT K-POINTS + DONE(89.895860 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -2.46678183e+03 0.00000000e+00 6.3559e-05 0.97 + GE2 -2.46678183e+03 -5.94914300e-08 2.8465e-05 0.89 + GE3 -2.46678183e+03 -6.14430907e-08 1.1596e-05 0.89 + GE4 -2.46678183e+03 -4.60204465e-08 3.1655e-06 0.89 + GE5 -2.46678183e+03 -3.16705003e-10 1.2679e-06 0.89 + GE6 -2.46678183e+03 -2.55220149e-10 1.9145e-07 0.89 + GE7 -2.46678183e+03 -3.86697195e-12 2.9007e-08 0.92 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -0.0715359695 0.0000000000 -0.1332858581 + 0.0000000000 0.1618216641 0.0000000000 + -0.1332858581 0.0000000000 -0.0715359695 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.006250 kbar + ETOT DIFF (eV) : -0.000015 + LARGEST GRAD (eV/Angstrom) : 0.002811 + + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Geometry relaxation thresholds are reached within 8 steps. + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + TIME STATISTICS +-------------------------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +-------------------------------------------------------------------- + total 98.36 95 1.04 100.00 + Driver atomic_world 98.36 1 98.36 100.00 + ESolver_KS_LCAO before_all_runners 0.99 1 0.99 1.00 + Charge atomic_rho 1.60 18 0.09 1.63 + Relax_Driver relax_driver 97.33 1 97.33 98.95 + ESolver_KS runner 79.55 9 8.84 80.88 + ESolver_KS_LCAO before_scf 3.90 9 0.43 3.96 + Potential cal_veff 1.24 90 0.01 1.26 + PotXC cal_veff 1.11 90 0.01 1.13 + XC_Functional v_xc 1.31 108 0.01 1.33 + Symmetry_rho begin 1.04 90 0.01 1.06 + HSolverLCAO solve 72.21 81 0.89 73.41 + HamiltLCAO updateHk 36.13 810 0.04 36.73 + OperatorLCAO init 36.13 4050 0.01 36.73 + Veff contributeHR 35.37 81 0.44 35.96 + Gint cal_gint_vl 35.37 81 0.44 35.96 + Gint hr_gint_to_hR 4.58 81 0.06 4.66 + HSolverLCAO hamiltSolvePsiK 5.94 810 0.01 6.04 + DiagoElpa elpa_solve 5.03 810 0.01 5.11 + LCAO_domain dm2rho 29.63 81 0.37 30.12 + Gint cal_gint_rho 26.94 81 0.33 27.39 + ESolver_KS_LCAO cal_force 17.76 9 1.97 18.06 + Force_Stress_LCAO getForceStress 17.76 9 1.97 18.05 + Forces cal_force_cc 1.08 9 0.12 1.10 + Forces cal_force_scc 1.07 9 0.12 1.09 + Stress stress_loc 3.53 9 0.39 3.59 + Stress stress_cc 4.22 9 0.47 4.29 + Gint cal_gint_fvl 6.30 9 0.70 6.40 +-------------------------------------------------------------------- + + + START Time : Fri Jun 26 14:24:23 2026 + FINISH Time : Fri Jun 26 14:26:01 2026 + TOTAL Time : 98 + SEE INFORMATION IN : OUT.CaOMgO/ diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/7/str.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/7/str.out new file mode 100644 index 00000000000..3d2ec0428a5 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/7/str.out @@ -0,0 +1,12 @@ +4.194000 0.000000 0.000000 +0.000000 4.194000 0.000000 +0.000000 0.000000 4.194000 +-0.500000 0.500000 -1.000000 +-1.000000 -0.500000 -0.500000 +0.500000 0.500000 1.000000 +-1.000000 0.500000 -0.500000 Mg +-0.500000 0.500000 -0.500000 O +-0.500000 0.500000 -0.000000 Mg +-1.000000 -0.000000 -0.500000 O +0.000000 0.500000 0.500000 Ca +-0.500000 0.000000 0.000000 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/7/str_relax.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/7/str_relax.out new file mode 100644 index 00000000000..75c1638bb09 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/7/str_relax.out @@ -0,0 +1,12 @@ +-2.23650764 2.27019749 -4.46070732 +-4.46070732 -2.27019749 -2.23650764 +2.23650764 2.27019749 4.46070732 +1 0 0 +0 1 0 +0 0 1 +0.333333333 0.333333333 0 Ca +0.0029068872 0.0029068872 0 Mg +0.6637597798 0.6637597798 0 Mg +0.833333333 0.333333333 0.5 O +0.514306529 0.014306529 0.5 O +0.152360138 0.652360138 0.5 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/8/INPUT b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/8/INPUT new file mode 100644 index 00000000000..b2e869024c5 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/8/INPUT @@ -0,0 +1,9 @@ +INPUT_PARAMETERS +suffix CaOMgO +calculation cell-relax +ecutwfc 100 +basis_type lcao +kspacing 0.5 +scf_nmax 100 +pseudo_dir /home/chenshengjun/ABACUS-pot/apns-pseudopotentials-v1 +orbital_dir /home/chenshengjun/ABACUS-pot/apns-orbitals-efficiency-v1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/8/KPT b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/8/KPT new file mode 100644 index 00000000000..8719a39c88d --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/8/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +3 3 4 0 0 0 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/8/STRU b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/8/STRU new file mode 100644 index 00000000000..6bda7601d4b --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/8/STRU @@ -0,0 +1,38 @@ +ATOMIC_SPECIES +Ca 40.078 Ca.upf +Mg 24.305 Mg.PD04.PBE.UPF +O 15.999 O.upf + +NUMERICAL_ORBITAL +Ca_gga_10au_100Ry_4s2p1d.orb +Mg_gga_9au_100Ry_2s1p.orb +O_gga_6au_100Ry_2s2p1d.orb + +LATTICE_CONSTANT +1.889726 + +LATTICE_VECTORS +0.000000000 -2.097000000 -6.291000000 +0.000000000 2.097000000 -6.291000000 +2.097000000 0.000000000 6.291000000 + +ATOMIC_POSITIONS +Direct + +Ca +0.0 +2 +1.000000000 1.000000000 1.000000000 1 1 1 +0.333333333 0.333333333 1.000000000 1 1 1 + +Mg +0.0 +1 +0.666666667 0.666666667 1.000000000 1 1 1 + +O +0.0 +3 +0.833333333 0.833333333 1.000000000 1 1 1 +0.166666667 0.166666667 1.000000000 1 1 1 +0.500000000 0.500000000 1.000000000 1 1 1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/8/energy b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/8/energy new file mode 100644 index 00000000000..6589b0abae0 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/8/energy @@ -0,0 +1 @@ +-3493.5257350355923336 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/8/log.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/8/log.out new file mode 100644 index 00000000000..5c1c40f4429 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/8/log.out @@ -0,0 +1,490 @@ + + ABACUS v3.11.0-beta.4 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: unknown + + Fri Jun 26 14:29:54 2026 + MAKE THE DIR : OUT.CaOMgO/ + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz (x2) + WARNING: some of potential function is set to zero cause of less than 1e-30. + WARNING: some of potential function is set to zero cause of less than 1e-30. + WARNING: some of potential function is set to zero cause of less than 1e-30. + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + Warning: the number of valence electrons in pseudopotential > 2 for Ca: [Ar] 4s2 + Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. + If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + UNIFORM GRID DIM : 80 * 80 * 80 + UNIFORM GRID DIM(BIG): 20 * 20 * 20 + DONE(0.218273 SEC) : SYMMETRY + DONE(0.218318 SEC) : SETUP UNITCELL + DONE(0.357443 SEC) : INIT K-POINTS + ---------------------------------------------------------------- + Cell relaxation calculations + ---------------------------------------------------------------- + SPIN KPOINTS PROCESSES THREADS/PROC THREADS/TOTAL + 1 14 24 1 24 + ---------------------------------------------------------------- + Use Systematically Improvable Atomic bases + ---------------------------------------------------------------- + TOTAL NBASE 74 + ELEMENT ORBITALS NBASE NATOM + Ca 4s2p1d-10au 15 2 + Mg 2s1p-9au 5 1 + O 2s2p1d-6au 13 3 + ---------------------------------------------------------------- + Initial plane wave basis and FFT box + ---------------------------------------------------------------- + DONE(0.367381 SEC) : INIT PLANEWAVE + START CHARGE : ATOMIC + DONE(1.0007 SEC) : CHARGE + DONE(1.02688 SEC) : POTENTIALS + + ================================================================ + RELAX STEP: 1 (CELL_CHANGE# 1 IONS_CHANGE# 1) + ================================================================ + DONE(1.30563 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.48151266e+03 0.00000000e+00 1.4105e-01 2.75 + GE2 -3.48509168e+03 -3.57901966e+00 1.3267e-01 2.65 + GE3 -3.48938014e+03 -4.28845811e+00 1.8968e-02 2.65 + GE4 -3.48939877e+03 -1.86340623e-02 1.3074e-02 2.64 + GE5 -3.48941687e+03 -1.80964085e-02 4.5962e-03 2.65 + GE6 -3.48942059e+03 -3.71761166e-03 8.6402e-04 2.64 + GE7 -3.48942070e+03 -1.07771593e-04 1.8585e-04 2.65 + GE8 -3.48942070e+03 -5.06365669e-06 7.5238e-05 2.65 + GE9 -3.48942070e+03 -6.57890258e-07 1.4179e-05 2.66 + GE10 -3.48942070e+03 -3.21152021e-08 1.4508e-06 2.65 + GE11 -3.48942070e+03 -3.19411883e-10 1.0531e-07 2.65 + GE12 -3.48942070e+03 0.00000000e+00 8.4683e-09 2.65 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 795.8706441515 0.0000000000 0.0000000000 + 0.0000000000 795.8706441515 -0.0000000000 + 0.0000000000 -0.0000000000 775.6446784355 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 789.128656 kbar + ETOT DIFF (eV) : 0.000000 + LARGEST GRAD (eV/Angstrom) : 2.053621 + DONE(36.137352 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 2 (CELL_CHANGE# 2 IONS_CHANGE# 1) + ================================================================ + DONE(36.182974 SEC) : LOCAL POTENTIAL + DONE(36.230311 SEC) : SYMMETRY + DONE(36.230703 SEC) : INIT K-POINTS + DONE(36.509396 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.49319687e+03 0.00000000e+00 1.2896e-02 1.86 + GE2 -3.49324088e+03 -4.40146299e-02 7.8858e-03 1.78 + GE3 -3.49325613e+03 -1.52490404e-02 2.2295e-03 1.77 + GE4 -3.49325830e+03 -2.16222694e-03 9.2984e-04 1.78 + GE5 -3.49325839e+03 -9.17925359e-05 2.5732e-04 1.78 + GE6 -3.49325839e+03 -6.35833669e-06 1.1475e-04 1.78 + GE7 -3.49325840e+03 -3.16384199e-06 2.0573e-05 1.78 + GE8 -3.49325840e+03 -4.04005762e-08 3.2449e-06 1.78 + GE9 -3.49325840e+03 -2.72234825e-10 2.6239e-07 1.78 + GE10 -3.49325840e+03 -1.54678878e-12 3.4951e-08 1.80 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 123.8249257873 0.0000000000 0.0000000000 + -0.0000000000 123.8249257873 -0.0000000000 + -0.0000000000 -0.0000000000 103.7105916591 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 117.120148 kbar + ETOT DIFF (eV) : -3.837696 + LARGEST GRAD (eV/Angstrom) : 0.625993 + DONE(56.755402 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 3 (CELL_CHANGE# 3 IONS_CHANGE# 1) + ================================================================ + DONE(56.800833 SEC) : LOCAL POTENTIAL + DONE(56.848077 SEC) : SYMMETRY + DONE(56.848480 SEC) : INIT K-POINTS + DONE(57.121958 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.49342008e+03 0.00000000e+00 1.0276e-02 1.72 + GE2 -3.49344398e+03 -2.38934342e-02 6.3488e-03 1.64 + GE3 -3.49345423e+03 -1.02480975e-02 2.0620e-03 1.62 + GE4 -3.49345596e+03 -1.73558556e-03 6.5602e-04 1.62 + GE5 -3.49345600e+03 -3.92977281e-05 1.9201e-04 1.63 + GE6 -3.49345600e+03 -1.49762719e-06 3.9273e-05 1.63 + GE7 -3.49345600e+03 -2.07557399e-07 2.3821e-05 1.63 + GE8 -3.49345600e+03 -1.46181594e-07 2.8017e-06 1.63 + GE9 -3.49345600e+03 -3.62721969e-10 2.5532e-07 1.62 + GE10 -3.49345600e+03 -6.18715512e-12 2.8842e-08 1.63 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 40.4808595719 0.0000000000 -0.0000000000 + 0.0000000000 40.4808595719 0.0000000000 + 0.0000000000 -0.0000000000 21.4195770160 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 34.127099 kbar + ETOT DIFF (eV) : -0.197606 + LARGEST GRAD (eV/Angstrom) : 0.440818 + DONE(75.707554 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 4 (CELL_CHANGE# 4 IONS_CHANGE# 1) + ================================================================ + DONE(75.752801 SEC) : LOCAL POTENTIAL + DONE(75.800151 SEC) : SYMMETRY + DONE(75.800565 SEC) : INIT K-POINTS + DONE(76.070134 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.49348135e+03 0.00000000e+00 1.4521e-03 1.66 + GE2 -3.49348195e+03 -6.05622274e-04 8.3289e-04 1.56 + GE3 -3.49348217e+03 -2.16529184e-04 2.1976e-04 1.55 + GE4 -3.49348218e+03 -7.19139923e-06 1.3661e-04 1.62 + GE5 -3.49348218e+03 -2.07952449e-06 5.8090e-05 1.68 + GE6 -3.49348218e+03 -6.99146209e-07 2.0054e-05 1.58 + GE7 -3.49348218e+03 -2.70711238e-08 2.2335e-06 1.55 + GE8 -3.49348218e+03 -2.35885289e-10 4.3636e-07 1.56 + GE9 -3.49348218e+03 -4.64036634e-12 3.8286e-08 1.57 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 6.8484310769 0.0000000000 -0.0000000000 + 0.0000000000 6.8484310769 0.0000000000 + 0.0000000000 -0.0000000000 -11.6199621107 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.692300 kbar + ETOT DIFF (eV) : -0.026176 + LARGEST GRAD (eV/Angstrom) : 0.365764 + DONE(92.550122 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 5 (CELL_CHANGE# 5 IONS_CHANGE# 1) + ================================================================ + DONE(92.595139 SEC) : LOCAL POTENTIAL + DONE(92.642190 SEC) : SYMMETRY + DONE(92.642557 SEC) : INIT K-POINTS + DONE(92.908721 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.49341573e+03 0.00000000e+00 1.4808e-03 1.50 + GE2 -3.49341641e+03 -6.88520158e-04 1.2308e-03 1.41 + GE3 -3.49341672e+03 -3.01523008e-04 2.8357e-04 1.44 + GE4 -3.49341672e+03 -1.10083875e-06 9.8470e-05 1.42 + GE5 -3.49341672e+03 -1.19546355e-06 4.4113e-05 1.42 + GE6 -3.49341672e+03 -7.79608614e-07 1.9120e-05 1.42 + GE7 -3.49341672e+03 -2.89187630e-08 2.0708e-06 1.42 + GE8 -3.49341672e+03 -1.80974287e-10 4.1888e-07 1.42 + GE9 -3.49341672e+03 -5.41376073e-12 3.7607e-08 1.42 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -49.1403633639 0.0000000000 -0.0000000000 + 0.0000000000 -49.1403633639 0.0000000000 + -0.0000000000 -0.0000000000 -66.3260985946 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -54.868942 kbar + ETOT DIFF (eV) : 0.065461 + LARGEST GRAD (eV/Angstrom) : 0.413742 + DONE(107.820528 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 6 (CELL_CHANGE# 6 IONS_CHANGE# 1) + ================================================================ + DONE(107.865638 SEC) : LOCAL POTENTIAL + DONE(107.912667 SEC) : SYMMETRY + DONE(107.913035 SEC) : INIT K-POINTS + DONE(108.182186 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.49347978e+03 0.00000000e+00 3.5589e-03 1.57 + GE2 -3.49348373e+03 -3.95693907e-03 3.0129e-03 1.48 + GE3 -3.49348550e+03 -1.77020097e-03 7.7607e-04 1.48 + GE4 -3.49348553e+03 -2.41233798e-05 2.4256e-04 1.48 + GE5 -3.49348553e+03 -6.57033724e-06 1.0301e-04 1.48 + GE6 -3.49348554e+03 -4.45326600e-06 4.4171e-05 1.48 + GE7 -3.49348554e+03 -1.66545842e-07 4.1514e-06 1.48 + GE8 -3.49348554e+03 -7.05335684e-10 7.5102e-07 1.48 + GE9 -3.49348554e+03 -2.32018317e-11 1.0261e-07 1.49 + GE10 -3.49348554e+03 7.73394390e-13 1.3445e-08 1.49 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -21.0614480419 0.0000000000 -0.0000000000 + 0.0000000000 -21.0614480419 -0.0000000000 + 0.0000000000 0.0000000000 -34.8001747984 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -25.641024 kbar + ETOT DIFF (eV) : -0.068819 + LARGEST GRAD (eV/Angstrom) : 0.282677 + DONE(125.205890 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 7 (CELL_CHANGE# 7 IONS_CHANGE# 1) + ================================================================ + DONE(125.251310 SEC) : LOCAL POTENTIAL + DONE(125.298768 SEC) : SYMMETRY + DONE(125.299187 SEC) : INIT K-POINTS + DONE(125.566688 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.49350614e+03 0.00000000e+00 2.7346e-04 1.63 + GE2 -3.49350616e+03 -1.28211590e-05 2.5330e-04 1.55 + GE3 -3.49350617e+03 -1.30827411e-05 4.0732e-05 1.55 + GE4 -3.49350617e+03 -1.01931060e-07 3.9625e-06 1.55 + GE5 -3.49350617e+03 -5.29775157e-10 2.0797e-06 1.55 + GE6 -3.49350617e+03 -6.05567808e-10 7.5073e-07 1.55 + GE7 -3.49350617e+03 -2.09589880e-10 1.8904e-07 1.55 + GE8 -3.49350617e+03 -8.50733829e-12 3.0512e-08 1.56 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 6.1020524272 0.0000000000 -0.0000000000 + 0.0000000000 6.1020524272 0.0000000000 + -0.0000000000 0.0000000000 -2.9405082509 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 3.087866 kbar + ETOT DIFF (eV) : -0.020631 + LARGEST GRAD (eV/Angstrom) : 0.315869 + DONE(140.213446 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 8 (CELL_CHANGE# 8 IONS_CHANGE# 1) + ================================================================ + DONE(140.258808 SEC) : LOCAL POTENTIAL + DONE(140.306058 SEC) : SYMMETRY + DONE(140.306452 SEC) : INIT K-POINTS + DONE(140.576866 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.49351144e+03 0.00000000e+00 1.2402e-03 1.64 + GE2 -3.49351193e+03 -4.83374820e-04 9.1963e-04 1.55 + GE3 -3.49351209e+03 -1.65883657e-04 2.5863e-04 1.55 + GE4 -3.49351209e+03 -3.56054536e-07 8.5997e-05 1.56 + GE5 -3.49351209e+03 -6.84576232e-07 3.3215e-05 1.56 + GE6 -3.49351209e+03 -4.64219929e-07 1.8831e-05 1.55 + GE7 -3.49351209e+03 -3.64833336e-08 1.6817e-06 1.54 + GE8 -3.49351209e+03 -2.15003641e-10 3.5049e-07 1.55 + GE9 -3.49351209e+03 -3.09357756e-12 3.9289e-08 1.56 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 4.7535317753 0.0000000000 0.0000000000 + 0.0000000000 4.7535317753 0.0000000000 + 0.0000000000 -0.0000000000 -1.7527555888 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 2.584769 kbar + ETOT DIFF (eV) : -0.005925 + LARGEST GRAD (eV/Angstrom) : 0.267088 + DONE(156.807074 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 9 (CELL_CHANGE# 9 IONS_CHANGE# 1) + ================================================================ + DONE(156.852725 SEC) : LOCAL POTENTIAL + DONE(156.899962 SEC) : SYMMETRY + DONE(156.900387 SEC) : INIT K-POINTS + DONE(157.168039 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.49352179e+03 0.00000000e+00 2.1330e-03 1.62 + GE2 -3.49352301e+03 -1.21676026e-03 8.6078e-04 1.54 + GE3 -3.49352316e+03 -1.54059665e-04 3.6810e-04 1.54 + GE4 -3.49352320e+03 -4.15120839e-05 1.1841e-04 1.54 + GE5 -3.49352321e+03 -3.16134547e-06 2.9017e-05 1.54 + GE6 -3.49352321e+03 -2.49094865e-07 1.9795e-05 1.55 + GE7 -3.49352321e+03 -6.31306373e-08 3.0350e-06 1.54 + GE8 -3.49352321e+03 -6.61252204e-10 4.5350e-07 1.55 + GE9 -3.49352321e+03 -3.09357756e-12 3.2076e-08 1.55 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 0.9127155671 0.0000000000 -0.0000000000 + 0.0000000000 0.9127155671 0.0000000000 + 0.0000000000 0.0000000000 3.1626521710 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 1.662694 kbar + ETOT DIFF (eV) : -0.011113 + LARGEST GRAD (eV/Angstrom) : 0.116751 + DONE(173.289264 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 10 (CELL_CHANGE# 10 IONS_CHANGE# 1) + ================================================================ + DONE(173.334499 SEC) : LOCAL POTENTIAL + DONE(173.381738 SEC) : SYMMETRY + DONE(173.382161 SEC) : INIT K-POINTS + DONE(173.651864 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.49352123e+03 0.00000000e+00 2.9577e-03 1.63 + GE2 -3.49352340e+03 -2.17265096e-03 1.1926e-03 1.53 + GE3 -3.49352371e+03 -3.10243684e-04 5.2845e-04 1.53 + GE4 -3.49352380e+03 -8.16627075e-05 1.5799e-04 1.54 + GE5 -3.49352380e+03 -5.42635391e-06 3.7309e-05 1.54 + GE6 -3.49352380e+03 -3.43472956e-07 2.5194e-05 1.54 + GE7 -3.49352380e+03 -1.15765539e-07 3.8668e-06 1.54 + GE8 -3.49352380e+03 -1.13688975e-09 5.6264e-07 1.54 + GE9 -3.49352380e+03 -2.01082541e-11 4.5304e-08 1.55 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -0.0334245876 0.0000000000 -0.0000000000 + 0.0000000000 -0.0334245876 0.0000000000 + -0.0000000000 0.0000000000 -0.1120688169 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.059639 kbar + ETOT DIFF (eV) : -0.000596 + LARGEST GRAD (eV/Angstrom) : 0.096129 + DONE(189.749542 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 11 (CELL_CHANGE# 11 IONS_CHANGE# 1) + ================================================================ + DONE(189.794920 SEC) : LOCAL POTENTIAL + DONE(189.842249 SEC) : SYMMETRY + DONE(189.842650 SEC) : INIT K-POINTS + DONE(190.112781 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.49352415e+03 0.00000000e+00 1.9115e-04 1.63 + GE2 -3.49352416e+03 -9.56097446e-06 7.8644e-05 1.53 + GE3 -3.49352416e+03 -1.16113180e-06 3.7088e-05 1.53 + GE4 -3.49352416e+03 -3.66799304e-07 1.1934e-05 1.53 + GE5 -3.49352416e+03 -3.15637719e-08 4.4547e-06 1.53 + GE6 -3.49352416e+03 -3.02242528e-09 1.5929e-06 1.53 + GE7 -3.49352416e+03 -5.23588002e-10 4.2873e-07 1.53 + GE8 -3.49352416e+03 -1.62412822e-11 5.2811e-08 1.53 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -1.4869166206 0.0000000000 0.0000000000 + 0.0000000000 -1.4869166206 -0.0000000000 + -0.0000000000 0.0000000000 -5.0577419627 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -2.677192 kbar + ETOT DIFF (eV) : -0.000358 + LARGEST GRAD (eV/Angstrom) : 0.074335 + DONE(204.596566 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 12 (CELL_CHANGE# 12 IONS_CHANGE# 1) + ================================================================ + DONE(204.641717 SEC) : LOCAL POTENTIAL + DONE(204.688731 SEC) : SYMMETRY + DONE(204.689118 SEC) : INIT K-POINTS + DONE(204.957491 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.49352526e+03 0.00000000e+00 4.6305e-04 1.63 + GE2 -3.49352527e+03 -4.27177818e-06 1.2794e-04 1.54 + GE3 -3.49352527e+03 -1.63113517e-06 1.2772e-04 1.55 + GE4 -3.49352527e+03 -4.03242267e-06 1.6851e-05 1.55 + GE5 -3.49352527e+03 -3.77950105e-08 6.5839e-06 1.54 + GE6 -3.49352527e+03 -9.11522628e-09 3.0356e-06 1.55 + GE7 -3.49352527e+03 -2.62799414e-09 5.5805e-07 1.54 + GE8 -3.49352527e+03 -1.00541271e-11 7.9350e-08 1.54 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 1.1066430257 0.0000000000 0.0000000000 + 0.0000000000 1.1066430257 -0.0000000000 + 0.0000000000 0.0000000000 -0.6031132635 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.536724 kbar + ETOT DIFF (eV) : -0.001113 + LARGEST GRAD (eV/Angstrom) : 0.045035 + DONE(219.564727 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 13 (CELL_CHANGE# 13 IONS_CHANGE# 1) + ================================================================ + DONE(219.609809 SEC) : LOCAL POTENTIAL + DONE(219.656854 SEC) : SYMMETRY + DONE(219.657241 SEC) : INIT K-POINTS + DONE(219.928736 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.49352543e+03 0.00000000e+00 3.1433e-04 1.63 + GE2 -3.49352545e+03 -2.06739759e-05 9.1980e-05 1.53 + GE3 -3.49352545e+03 -1.24400720e-06 4.8297e-05 1.54 + GE4 -3.49352545e+03 -7.50668970e-07 2.0489e-05 1.54 + GE5 -3.49352545e+03 -1.02459289e-07 2.2467e-06 1.54 + GE6 -3.49352545e+03 -5.80819187e-10 4.3033e-07 1.54 + GE7 -3.49352545e+03 -7.73394390e-13 2.1190e-07 1.54 + GE8 -3.49352545e+03 -1.31477046e-11 3.3350e-08 1.54 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 2.6046731997 0.0000000000 -0.0000000000 + 0.0000000000 2.6046731997 0.0000000000 + -0.0000000000 0.0000000000 2.0355843098 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 2.414977 kbar + ETOT DIFF (eV) : -0.000178 + LARGEST GRAD (eV/Angstrom) : 0.033492 + DONE(234.491549 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 14 (CELL_CHANGE# 14 IONS_CHANGE# 1) + ================================================================ + DONE(234.536885 SEC) : LOCAL POTENTIAL + DONE(234.584217 SEC) : SYMMETRY + DONE(234.584627 SEC) : INIT K-POINTS + DONE(234.852005 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -3.49352571e+03 0.00000000e+00 2.3643e-04 1.63 + GE2 -3.49352573e+03 -1.83137139e-05 1.5099e-04 1.54 + GE3 -3.49352573e+03 -4.54515608e-06 4.3895e-05 1.53 + GE4 -3.49352573e+03 2.33178409e-09 1.6200e-05 1.53 + GE5 -3.49352574e+03 -2.67524854e-08 5.5526e-06 1.53 + GE6 -3.49352574e+03 -1.08986737e-08 3.8741e-06 1.53 + GE7 -3.49352574e+03 -1.71848234e-09 3.7894e-07 1.54 + GE8 -3.49352574e+03 -1.54678878e-11 7.8206e-08 1.54 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -0.1457261873 0.0000000000 0.0000000000 + 0.0000000000 -0.1457261873 0.0000000000 + 0.0000000000 0.0000000000 0.1540702038 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.045794 kbar + ETOT DIFF (eV) : -0.000284 + LARGEST GRAD (eV/Angstrom) : 0.006450 + + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Geometry relaxation thresholds are reached within 13 steps. + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + TIME STATISTICS +----------------------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +----------------------------------------------------------------- + total 249.37 145 1.72 100.00 + Driver atomic_world 249.37 1 249.37 100.00 + Relax_Driver relax_driver 248.34 1 248.34 99.59 + ESolver_KS runner 218.20 14 15.59 87.50 + ESolver_KS_LCAO before_scf 4.98 14 0.36 2.00 + Potential cal_veff 3.28 141 0.02 1.32 + PotXC cal_veff 2.92 141 0.02 1.17 + XC_Functional v_xc 3.45 169 0.02 1.38 + HSolverLCAO solve 206.65 127 1.63 82.87 + HamiltLCAO updateHk 103.94 1778 0.06 41.68 + OperatorLCAO init 103.93 8890 0.01 41.68 + Veff contributeHR 102.27 127 0.81 41.01 + Gint cal_gint_vl 102.27 127 0.81 41.01 + HSolverLCAO hamiltSolvePsiK 17.29 1778 0.01 6.93 + DiagoElpa elpa_solve 14.16 1778 0.01 5.68 + LCAO_domain dm2rho 84.04 127 0.66 33.70 + Gint cal_gint_rho 82.70 127 0.65 33.16 + ESolver_KS_LCAO cal_force 30.11 14 2.15 12.08 + Force_Stress_LCAO getForceStress 30.11 14 2.15 12.07 + Stress stress_loc 2.65 14 0.19 1.06 + Stress stress_cc 3.65 14 0.26 1.46 + Gint cal_gint_fvl 19.15 14 1.37 7.68 +----------------------------------------------------------------- + + + START Time : Fri Jun 26 14:29:54 2026 + FINISH Time : Fri Jun 26 14:34:03 2026 + TOTAL Time : 249 + SEE INFORMATION IN : OUT.CaOMgO/ diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/8/str.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/8/str.out new file mode 100644 index 00000000000..92978786dd7 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/8/str.out @@ -0,0 +1,12 @@ +4.194000 0.000000 0.000000 +0.000000 4.194000 0.000000 +0.000000 0.000000 4.194000 +-0.000000 -0.500000 -1.500000 +0.000000 0.500000 -1.500000 +0.500000 -0.000000 1.500000 +0.500000 0.000000 -0.500000 Mg +0.500000 0.000000 -1.000000 O +0.500000 0.000000 -1.500000 Ca +0.500000 -0.000000 1.000000 O +0.500000 -0.000000 0.500000 Ca +0.500000 0.000000 0.000000 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/8/str_relax.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/8/str_relax.out new file mode 100644 index 00000000000..057dfd11241 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/8/str_relax.out @@ -0,0 +1,12 @@ +0 -2.3515095 -6.95231189 +-0 2.3515095 -6.95231189 +2.3515095 -0 6.95231189 +1 0 0 +0 1 0 +0 0 1 +0.0043205017 0.0043205017 0 Ca +0.3290128313 0.3290128313 0 Ca +0.666666667 0.666666667 0 Mg +0.8244764336 0.8244764336 0 O +0.166666667 0.166666667 0 O +0.5088568994 0.5088568994 0 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/9/INPUT b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/9/INPUT new file mode 100644 index 00000000000..b2e869024c5 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/9/INPUT @@ -0,0 +1,9 @@ +INPUT_PARAMETERS +suffix CaOMgO +calculation cell-relax +ecutwfc 100 +basis_type lcao +kspacing 0.5 +scf_nmax 100 +pseudo_dir /home/chenshengjun/ABACUS-pot/apns-pseudopotentials-v1 +orbital_dir /home/chenshengjun/ABACUS-pot/apns-orbitals-efficiency-v1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/9/KPT b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/9/KPT new file mode 100644 index 00000000000..8719a39c88d --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/9/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +3 3 4 0 0 0 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/9/STRU b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/9/STRU new file mode 100644 index 00000000000..c9cad509f0b --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/9/STRU @@ -0,0 +1,38 @@ +ATOMIC_SPECIES +Ca 40.078 Ca.upf +Mg 24.305 Mg.PD04.PBE.UPF +O 15.999 O.upf + +NUMERICAL_ORBITAL +Ca_gga_10au_100Ry_4s2p1d.orb +Mg_gga_9au_100Ry_2s1p.orb +O_gga_6au_100Ry_2s2p1d.orb + +LATTICE_CONSTANT +1.889726 + +LATTICE_VECTORS +0.000000000 -2.097000000 -6.291000000 +0.000000000 2.097000000 -6.291000000 +2.097000000 0.000000000 6.291000000 + +ATOMIC_POSITIONS +Direct + +Ca +0.0 +1 +0.333333333 0.333333333 1.000000000 1 1 1 + +Mg +0.0 +2 +0.666666667 0.666666667 1.000000000 1 1 1 +1.000000000 1.000000000 1.000000000 1 1 1 + +O +0.0 +3 +0.833333333 0.833333333 1.000000000 1 1 1 +0.166666667 0.166666667 1.000000000 1 1 1 +0.500000000 0.500000000 1.000000000 1 1 1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/9/energy b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/9/energy new file mode 100644 index 00000000000..f3372937c86 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/9/energy @@ -0,0 +1 @@ +-2466.6561866422580351 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/9/log.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/9/log.out new file mode 100644 index 00000000000..ebf1f5b7eb0 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/9/log.out @@ -0,0 +1,372 @@ + + ABACUS v3.11.0-beta.4 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: unknown + + Fri Jun 26 14:27:23 2026 + MAKE THE DIR : OUT.CaOMgO/ + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz (x2) + WARNING: some of potential function is set to zero cause of less than 1e-30. + WARNING: some of potential function is set to zero cause of less than 1e-30. + WARNING: some of potential function is set to zero cause of less than 1e-30. + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + Warning: the number of valence electrons in pseudopotential > 2 for Ca: [Ar] 4s2 + Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. + If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + UNIFORM GRID DIM : 80 * 80 * 80 + UNIFORM GRID DIM(BIG): 20 * 20 * 20 + DONE(0.224996 SEC) : SYMMETRY + DONE(0.225094 SEC) : SETUP UNITCELL + DONE(0.363658 SEC) : INIT K-POINTS + ---------------------------------------------------------------- + Cell relaxation calculations + ---------------------------------------------------------------- + SPIN KPOINTS PROCESSES THREADS/PROC THREADS/TOTAL + 1 14 24 1 24 + ---------------------------------------------------------------- + Use Systematically Improvable Atomic bases + ---------------------------------------------------------------- + TOTAL NBASE 64 + ELEMENT ORBITALS NBASE NATOM + Ca 4s2p1d-10au 15 1 + Mg 2s1p-9au 5 2 + O 2s2p1d-6au 13 3 + ---------------------------------------------------------------- + Initial plane wave basis and FFT box + ---------------------------------------------------------------- + DONE(0.372987 SEC) : INIT PLANEWAVE + START CHARGE : ATOMIC + DONE(1.00293 SEC) : CHARGE + DONE(1.02934 SEC) : POTENTIALS + + ================================================================ + RELAX STEP: 1 (CELL_CHANGE# 1 IONS_CHANGE# 1) + ================================================================ + DONE(1.29722 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -2.45796507e+03 0.00000000e+00 1.7332e-01 1.98 + GE2 -2.46207112e+03 -4.10605650e+00 1.4343e-01 1.86 + GE3 -2.46498007e+03 -2.90894817e+00 2.2906e-02 1.87 + GE4 -2.46497817e+03 1.90161730e-03 1.2675e-02 1.87 + GE5 -2.46500247e+03 -2.43018960e-02 3.7008e-03 1.87 + GE6 -2.46500427e+03 -1.79617469e-03 4.6597e-04 1.86 + GE7 -2.46500429e+03 -2.58667423e-05 1.2975e-04 1.87 + GE8 -2.46500430e+03 -3.00783519e-07 3.1356e-05 1.87 + GE9 -2.46500430e+03 -1.56927136e-07 1.7606e-06 1.86 + GE10 -2.46500430e+03 -3.31012799e-10 2.5854e-07 1.87 + GE11 -2.46500430e+03 -6.57385232e-12 2.1441e-08 1.87 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 442.9894411705 0.0000000000 0.0000000000 + -0.0000000000 442.9894411705 -0.0000000000 + 0.0000000000 -0.0000000000 425.9771039282 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 437.318662 kbar + ETOT DIFF (eV) : 0.000000 + LARGEST GRAD (eV/Angstrom) : 2.245268 + DONE(24.092735 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 2 (CELL_CHANGE# 2 IONS_CHANGE# 1) + ================================================================ + DONE(24.138016 SEC) : LOCAL POTENTIAL + DONE(24.185288 SEC) : SYMMETRY + DONE(24.185691 SEC) : INIT K-POINTS + DONE(24.449284 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -2.46590104e+03 0.00000000e+00 2.6551e-02 1.14 + GE2 -2.46601198e+03 -1.10938208e-01 2.0149e-02 1.05 + GE3 -2.46606849e+03 -5.65104428e-02 3.7023e-03 1.06 + GE4 -2.46607064e+03 -2.14704484e-03 2.5006e-03 1.06 + GE5 -2.46607106e+03 -4.24776225e-04 1.3546e-03 1.05 + GE6 -2.46607119e+03 -1.20306515e-04 4.7405e-04 1.05 + GE7 -2.46607120e+03 -1.12301599e-05 3.5182e-05 1.05 + GE8 -2.46607120e+03 -8.12996050e-08 2.3640e-06 1.05 + GE9 -2.46607120e+03 -1.03634848e-10 4.2665e-07 1.05 + GE10 -2.46607120e+03 -5.02706354e-12 6.0794e-08 1.07 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -133.1317683244 0.0000000000 -0.0000000000 + -0.0000000000 -133.1317683244 0.0000000000 + -0.0000000000 0.0000000000 -159.4722739890 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -141.911937 kbar + ETOT DIFF (eV) : -1.066901 + LARGEST GRAD (eV/Angstrom) : 0.820506 + DONE(36.750834 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 3 (CELL_CHANGE# 3 IONS_CHANGE# 1) + ================================================================ + DONE(36.796138 SEC) : LOCAL POTENTIAL + DONE(36.843791 SEC) : SYMMETRY + DONE(36.844219 SEC) : INIT K-POINTS + DONE(37.130647 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -2.46615268e+03 0.00000000e+00 3.8969e-02 1.40 + GE2 -2.46651053e+03 -3.57841835e-01 2.6694e-02 1.33 + GE3 -2.46661715e+03 -1.06628922e-01 4.3048e-03 1.33 + GE4 -2.46661768e+03 -5.28019735e-04 2.3963e-03 1.33 + GE5 -2.46661840e+03 -7.17317794e-04 1.1650e-03 1.33 + GE6 -2.46661861e+03 -2.10424312e-04 2.7765e-04 1.33 + GE7 -2.46661861e+03 -3.14435013e-06 3.5238e-05 1.36 + GE8 -2.46661861e+03 -3.27211566e-08 3.4882e-06 1.33 + GE9 -2.46661861e+03 -2.58313726e-10 4.4888e-07 1.34 + GE10 -2.46661861e+03 -1.46944934e-11 1.1127e-07 1.34 + GE11 -2.46661861e+03 -8.50733829e-12 3.3719e-09 1.34 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 5.8587109227 0.0000000000 -0.0000000000 + 0.0000000000 5.8587109227 0.0000000000 + 0.0000000000 0.0000000000 -26.0509530562 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -4.777844 kbar + ETOT DIFF (eV) : -0.547417 + LARGEST GRAD (eV/Angstrom) : 0.598142 + DONE(53.804812 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 4 (CELL_CHANGE# 4 IONS_CHANGE# 1) + ================================================================ + DONE(53.850186 SEC) : LOCAL POTENTIAL + DONE(53.897734 SEC) : SYMMETRY + DONE(53.898156 SEC) : INIT K-POINTS + DONE(54.180982 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -2.46659153e+03 0.00000000e+00 1.0980e-02 1.40 + GE2 -2.46661165e+03 -2.01117921e-02 6.4790e-03 1.34 + GE3 -2.46661845e+03 -6.80130557e-03 1.3187e-03 1.34 + GE4 -2.46661857e+03 -1.25782955e-04 6.9367e-04 1.34 + GE5 -2.46661860e+03 -2.25794461e-05 2.9227e-04 1.34 + GE6 -2.46661861e+03 -1.66547593e-05 1.2234e-04 1.34 + GE7 -2.46661861e+03 -8.31953880e-07 8.5677e-06 1.34 + GE8 -2.46661861e+03 -3.20262617e-09 7.5708e-07 1.35 + GE9 -2.46661861e+03 -1.77880710e-11 1.0341e-07 1.34 + GE10 -2.46661861e+03 -2.32018317e-12 6.4411e-09 1.34 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 5.8587221292 0.0000000000 0.0000000000 + 0.0000000000 5.8587221292 0.0000000000 + -0.0000000000 -0.0000000000 -26.0509411857 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -4.777832 kbar + ETOT DIFF (eV) : -0.000000 + LARGEST GRAD (eV/Angstrom) : 0.598142 + DONE(69.533395 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 5 (CELL_CHANGE# 5 IONS_CHANGE# 1) + ================================================================ + DONE(69.578755 SEC) : LOCAL POTENTIAL + DONE(69.626118 SEC) : SYMMETRY + DONE(69.626544 SEC) : INIT K-POINTS + DONE(69.911317 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -2.46664945e+03 0.00000000e+00 2.1443e-03 1.40 + GE2 -2.46664945e+03 7.74118868e-06 6.6170e-04 1.33 + GE3 -2.46664950e+03 -5.36457722e-05 5.4404e-04 1.33 + GE4 -2.46664953e+03 -3.27255235e-05 6.3383e-05 1.33 + GE5 -2.46664953e+03 -2.43532226e-07 4.4869e-05 1.34 + GE6 -2.46664953e+03 -3.44280767e-07 8.2739e-06 1.33 + GE7 -2.46664953e+03 -6.34299409e-09 1.1660e-06 1.34 + GE8 -2.46664953e+03 -3.55761420e-11 5.7253e-08 1.34 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + 0.7457446124 0.0000000000 0.0000000000 + 0.0000000000 0.7457446124 0.0000000000 + -0.0000000000 0.0000000000 -7.9716573935 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -2.160056 kbar + ETOT DIFF (eV) : -0.030920 + LARGEST GRAD (eV/Angstrom) : 0.233010 + DONE(82.556276 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 6 (CELL_CHANGE# 6 IONS_CHANGE# 1) + ================================================================ + DONE(82.601579 SEC) : LOCAL POTENTIAL + DONE(82.649220 SEC) : SYMMETRY + DONE(82.649624 SEC) : INIT K-POINTS + DONE(82.934568 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -2.46665448e+03 0.00000000e+00 8.6793e-04 1.39 + GE2 -2.46665448e+03 -1.37217102e-06 2.6158e-04 1.34 + GE3 -2.46665449e+03 -2.37986099e-06 1.5915e-04 1.34 + GE4 -2.46665449e+03 -3.39609426e-06 2.6252e-05 1.33 + GE5 -2.46665449e+03 -4.62261694e-08 6.2854e-06 1.34 + GE6 -2.46665449e+03 -1.58700529e-09 2.1482e-06 1.33 + GE7 -2.46665449e+03 -1.35692046e-09 4.7084e-07 1.33 + GE8 -2.46665449e+03 -3.48027476e-12 2.1043e-08 1.34 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -1.8931918410 0.0000000000 0.0000000000 + 0.0000000000 -1.8931918410 -0.0000000000 + -0.0000000000 0.0000000000 5.0112833444 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.408300 kbar + ETOT DIFF (eV) : -0.004957 + LARGEST GRAD (eV/Angstrom) : 0.156040 + DONE(95.590786 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 7 (CELL_CHANGE# 7 IONS_CHANGE# 1) + ================================================================ + DONE(95.635922 SEC) : LOCAL POTENTIAL + DONE(95.682526 SEC) : SYMMETRY + DONE(95.682980 SEC) : INIT K-POINTS + DONE(95.965195 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -2.46665580e+03 0.00000000e+00 1.5735e-03 1.40 + GE2 -2.46665605e+03 -2.50457712e-04 4.2667e-04 1.34 + GE3 -2.46665606e+03 -5.43166984e-06 2.1066e-04 1.34 + GE4 -2.46665606e+03 -8.42403212e-07 7.4409e-05 1.34 + GE5 -2.46665606e+03 -1.40137130e-06 4.3460e-05 1.34 + GE6 -2.46665606e+03 -1.16636768e-07 1.2704e-05 1.34 + GE7 -2.46665606e+03 -2.79164439e-08 1.3764e-06 1.34 + GE8 -2.46665606e+03 -6.03247624e-11 1.3228e-07 1.34 + GE9 -2.46665606e+03 2.70688037e-12 1.1097e-08 1.36 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -1.2050526366 0.0000000000 -0.0000000000 + 0.0000000000 -1.2050526366 0.0000000000 + 0.0000000000 0.0000000000 2.8907573070 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.160217 kbar + ETOT DIFF (eV) : -0.001572 + LARGEST GRAD (eV/Angstrom) : 0.007101 + DONE(109.987333 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 8 (CELL_CHANGE# 8 IONS_CHANGE# 1) + ================================================================ + DONE(110.032441 SEC) : LOCAL POTENTIAL + DONE(110.079996 SEC) : SYMMETRY + DONE(110.080404 SEC) : INIT K-POINTS + DONE(110.362259 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -2.46665580e+03 0.00000000e+00 1.1083e-03 1.40 + GE2 -2.46665604e+03 -2.39927318e-04 3.3451e-04 1.33 + GE3 -2.46665606e+03 -1.74397543e-05 1.8026e-04 1.33 + GE4 -2.46665607e+03 -9.07114783e-06 6.0439e-05 1.34 + GE5 -2.46665607e+03 -2.42679172e-07 1.3083e-05 1.34 + GE6 -2.46665607e+03 -4.62230758e-08 1.1034e-05 1.33 + GE7 -2.46665607e+03 -1.08333219e-08 9.3271e-07 1.34 + GE8 -2.46665607e+03 -3.94431139e-11 5.9472e-08 1.36 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -1.1529643885 0.0000000000 0.0000000000 + 0.0000000000 -1.1529643885 0.0000000000 + 0.0000000000 0.0000000000 2.7526558187 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.148909 kbar + ETOT DIFF (eV) : -0.000007 + LARGEST GRAD (eV/Angstrom) : 0.008090 + DONE(123.041743 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 9 (CELL_CHANGE# 9 IONS_CHANGE# 1) + ================================================================ + DONE(123.087253 SEC) : LOCAL POTENTIAL + DONE(123.134971 SEC) : SYMMETRY + DONE(123.135397 SEC) : INIT K-POINTS + DONE(123.417867 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -2.46665617e+03 0.00000000e+00 2.0048e-04 1.40 + GE2 -2.46665618e+03 -2.28162830e-06 9.7686e-05 1.34 + GE3 -2.46665618e+03 -2.04572058e-06 4.9687e-05 1.34 + GE4 -2.46665618e+03 -4.38346406e-07 9.4783e-06 1.34 + GE5 -2.46665618e+03 -2.07184623e-08 5.3657e-06 1.34 + GE6 -2.46665618e+03 -4.66163469e-09 1.1155e-06 1.34 + GE7 -2.46665618e+03 -4.79504522e-11 5.2306e-08 1.34 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -0.6117997337 0.0000000000 -0.0000000000 + 0.0000000000 -0.6117997337 0.0000000000 + -0.0000000000 0.0000000000 0.5508495059 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.224250 kbar + ETOT DIFF (eV) : -0.000109 + LARGEST GRAD (eV/Angstrom) : 0.005205 + DONE(134.750656 SEC) : SETUP UNITCELL + + ================================================================ + RELAX STEP: 10 (CELL_CHANGE# 10 IONS_CHANGE# 1) + ================================================================ + DONE(134.795990 SEC) : LOCAL POTENTIAL + DONE(134.842475 SEC) : SYMMETRY + DONE(134.842878 SEC) : INIT K-POINTS + DONE(135.126135 SEC) : INIT SCF + ITER ETOT/eV EDIFF/eV DRHO TIME/s + GE1 -2.46665619e+03 0.00000000e+00 1.1428e-04 1.40 + GE2 -2.46665619e+03 9.16696637e-08 5.2488e-05 1.33 + GE3 -2.46665619e+03 -6.26539170e-07 3.2919e-05 1.33 + GE4 -2.46665619e+03 -1.59346313e-07 5.1513e-06 1.34 + GE5 -2.46665619e+03 -4.34454299e-09 2.6838e-06 1.34 + GE6 -2.46665619e+03 -7.98529708e-10 1.8442e-07 1.33 + GE7 -2.46665619e+03 5.02706354e-12 2.4151e-08 1.36 + ---------------------------------------------------------------- + Stress_x Stress_y Stress_z + ---------------------------------------------------------------- + -0.4190930528 0.0000000000 -0.0000000000 + 0.0000000000 -0.4190930528 -0.0000000000 + 0.0000000000 0.0000000000 -0.2185014891 + ---------------------------------------------------------------- + TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.352229 kbar + ETOT DIFF (eV) : -0.000008 + LARGEST GRAD (eV/Angstrom) : 0.009524 + + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Geometry relaxation thresholds are reached within 9 steps. + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + TIME STATISTICS +----------------------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +----------------------------------------------------------------- + total 146.46 105 1.39 100.00 + Driver atomic_world 146.46 1 146.46 100.00 + Relax_Driver relax_driver 145.43 1 145.43 99.30 + ESolver_KS runner 127.04 10 12.70 86.74 + ESolver_KS_LCAO before_scf 3.63 10 0.36 2.48 + Potential cal_veff 2.39 99 0.02 1.63 + PotXC cal_veff 2.14 99 0.02 1.46 + XC_Functional v_xc 2.53 119 0.02 1.73 + HSolverLCAO solve 118.72 89 1.33 81.06 + HamiltLCAO updateHk 59.19 1246 0.05 40.42 + OperatorLCAO init 59.19 6230 0.01 40.41 + Veff contributeHR 58.26 89 0.65 39.78 + Gint cal_gint_vl 58.26 89 0.65 39.78 + HSolverLCAO hamiltSolvePsiK 10.13 1246 0.01 6.92 + DiagoElpa elpa_solve 8.15 1246 0.01 5.57 + LCAO_domain dm2rho 48.64 89 0.55 33.21 + Gint cal_gint_rho 48.03 89 0.54 32.80 + ESolver_KS_LCAO cal_force 18.36 10 1.84 12.54 + Force_Stress_LCAO getForceStress 18.36 10 1.84 12.54 + Stress stress_loc 1.86 10 0.19 1.27 + Stress stress_cc 2.59 10 0.26 1.77 + Gint cal_gint_fvl 11.21 10 1.12 7.65 +----------------------------------------------------------------- + + + START Time : Fri Jun 26 14:27:23 2026 + FINISH Time : Fri Jun 26 14:29:50 2026 + TOTAL Time : 147 + SEE INFORMATION IN : OUT.CaOMgO/ diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/9/str.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/9/str.out new file mode 100644 index 00000000000..1dcd3669ff2 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/9/str.out @@ -0,0 +1,12 @@ +4.194000 0.000000 0.000000 +0.000000 4.194000 0.000000 +0.000000 0.000000 4.194000 +-0.000000 -0.500000 -1.500000 +0.000000 0.500000 -1.500000 +0.500000 -0.000000 1.500000 +0.500000 0.000000 -0.500000 Mg +0.500000 0.000000 -1.000000 O +0.500000 0.000000 -1.500000 Mg +0.500000 -0.000000 1.000000 O +0.500000 -0.000000 0.500000 Ca +0.500000 0.000000 0.000000 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/9/str_relax.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/9/str_relax.out new file mode 100644 index 00000000000..dad7f16e707 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/9/str_relax.out @@ -0,0 +1,12 @@ +0 -2.26251735 -6.68180991 +-0 2.26251735 -6.68180991 +2.26251735 -0 6.68180991 +1 0 0 +0 1 0 +0 0 1 +0.333333333 0.333333333 0 Ca +0.6621851043 0.6621851043 0 Mg +0.0044815627 0.0044815627 0 Mg +0.833333333 0.833333333 0 O +0.159716382 0.159716382 0 O +0.5069502849999999 0.5069502849999999 0 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/abacus.wrap b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/abacus.wrap new file mode 100644 index 00000000000..22e4e5bce22 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/abacus.wrap @@ -0,0 +1,11 @@ +# ========== ABACUS INPUT 参数 ========== +INPUT_PARAMETERS +suffix CaOMgO +calculation cell-relax +ecutwfc 100 +basis_type lcao +kspacing 0.5 +scf_nmax 100 +# ... 其他参数 ... +pseudo_dir /home/chenshengjun/ABACUS-pot/apns-pseudopotentials-v1 +orbital_dir /home/chenshengjun/ABACUS-pot/apns-orbitals-efficiency-v1 \ No newline at end of file diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/clusters.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/clusters.out new file mode 100644 index 00000000000..d722b040d0e --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/clusters.out @@ -0,0 +1,51 @@ +1 +0.000000 +0 + +1 +0.000000 +1 +1.000000 1.000000 1.000000 + +6 +2.965606 +2 +1.000000 1.000000 1.000000 +0.500000 1.000000 1.500000 + +3 +4.194000 +2 +1.000000 1.000000 1.000000 +0.000000 1.000000 1.000000 + +12 +5.136580 +2 +1.000000 1.000000 1.000000 +0.500000 2.000000 0.500000 + +6 +5.931212 +2 +1.000000 1.000000 1.000000 +0.000000 -0.000000 1.000000 + +12 +6.631296 +2 +1.000000 1.000000 1.000000 +2.500000 1.000000 0.500000 + +4 +7.264221 +2 +1.000000 1.000000 1.000000 +-0.000000 2.000000 -0.000000 + +24 +7.846256 +2 +1.000000 1.000000 1.000000 +2.500000 -0.000000 1.500000 + diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/eci.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/eci.out new file mode 100644 index 00000000000..07316217e07 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/eci.out @@ -0,0 +1,9 @@ +0.117398 +0.007162 +-0.007216 +0.010457 +-0.006054 +0.002836 +-0.002322 +0.001650 +-0.001323 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/fit.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/fit.out new file mode 100644 index 00000000000..921eaf1fd07 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/fit.out @@ -0,0 +1,18 @@ +0.000000 0.000000 -0.010338 0.010338 1.000000 0 +1.000000 -0.000000 0.003986 -0.003986 1.000000 1 +0.500000 0.097742 0.096443 0.001300 1.000000 2 +0.500000 0.236588 0.230907 0.005682 1.000000 3 +0.333333 0.089340 0.094494 -0.005155 1.000000 4 +0.666667 0.099141 0.099269 -0.000128 1.000000 5 +0.333333 0.100254 0.099835 0.000419 1.000000 6 +0.666667 0.100389 0.104610 -0.004221 1.000000 7 +0.333333 0.121083 0.132525 -0.011443 1.000000 8 +0.666667 0.142269 0.137300 0.004969 1.000000 9 +0.500000 0.113104 0.109680 0.003424 1.000000 11 +0.500000 0.121998 0.119971 0.002028 1.000000 14 +0.250000 0.092037 0.105603 -0.013566 1.000000 18 +0.500000 0.112475 0.104503 0.007972 1.000000 19 +0.750000 0.112225 0.112765 -0.000540 1.000000 20 +0.500000 0.109707 0.107869 0.001838 1.000000 22 +0.500000 0.138788 0.126663 0.012124 1.000000 25 +0.400000 0.104106 0.115162 -0.011056 1.000000 53 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/gs.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/gs.out new file mode 100644 index 00000000000..a431cbcb873 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/gs.out @@ -0,0 +1,2 @@ +0.000000 0.000000 -0.010338 0 +1.000000 -0.000000 0.003986 1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/gs_str.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/gs_str.out new file mode 100644 index 00000000000..48d5f0ea430 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/gs_str.out @@ -0,0 +1,20 @@ +4.194000 0.000000 0.000000 +0.000000 4.194000 0.000000 +0.000000 0.000000 4.194000 +0.500000 -0.000000 0.500000 +0.500000 0.500000 0.000000 +0.000000 0.500000 0.500000 +1.000000 1.000000 1.000000 Ca +0.500000 0.500000 0.500000 O +end + +4.194000 0.000000 0.000000 +0.000000 4.194000 0.000000 +0.000000 0.000000 4.194000 +0.500000 -0.000000 0.500000 +0.500000 0.500000 0.000000 +0.000000 0.500000 0.500000 +1.000000 1.000000 1.000000 Mg +0.500000 0.500000 0.500000 O +end + diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/lat.in b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/lat.in new file mode 100644 index 00000000000..107cb49449c --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/lat.in @@ -0,0 +1,6 @@ +4.194 4.194 4.194 90.0000 90.0000 90.0000 +0.0 0.5 0.5 +0.5 0.0 0.5 +0.5 0.5 0.0 +0.00 0.00 0.00 Ca,Mg +0.50 0.50 0.50 O \ No newline at end of file diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/predstr.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/predstr.out new file mode 100644 index 00000000000..fdf749aa3a7 --- /dev/null +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/predstr.out @@ -0,0 +1,224 @@ +0.250000 0.000000 0.074576 ? u +0.750000 0.000000 0.081738 ? u +0.250000 0.000000 0.079721 ? u +0.750000 0.000000 0.086883 ? u +0.250000 0.000000 0.101573 ? u +0.750000 0.000000 0.108735 ? u +0.250000 0.000000 0.107286 ? u +0.750000 0.000000 0.114448 ? u +0.250000 0.000000 0.116683 ? u +0.750000 0.000000 0.123845 ? u +0.250000 0.000000 0.168805 ? u +0.750000 0.000000 0.175967 ? u +0.200000 0.000000 0.057593 ? u +0.400000 0.000000 0.095274 ? u +0.400000 0.000000 0.090708 ? u +0.600000 0.000000 0.098138 ? u +0.600000 0.000000 0.093573 ? u +0.800000 0.000000 0.066187 ? u +0.200000 0.000000 0.065452 ? u +0.400000 0.000000 0.109732 ? u +0.400000 0.000000 0.099826 ? u 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00000000000..cc2d7bc0aa4 --- /dev/null +++ b/interfaces/ATAT_interface/runstruct_abacus @@ -0,0 +1,543 @@ +#!/bin/bash + +# ============================================================================ +# runstruct_abacus - ATAT interface for ABACUS +# ============================================================================ +# Generates ABACUS INPUT + STRU from ATAT str.out and abacus.wrap template +# +# Command line options: +# -w file : specify custom wrap file (default: abacus.wrap) +# -nr : do not run ABACUS, just generate input files +# -ex : do not generate input, just extract results from output +# -clean : delete all ABACUS output files (CAUTION) +# cmdprefix : prefix for running ABACUS, e.g., "mpirun -n 4" +# ============================================================================ +# Author: Shengjun Chen @ Peking University TMC +# Date: 2026-06-26 +# ============================================================================ + +set -e + +# ============================================================================ +# 1. Command Line Parsing +# ============================================================================ + +wrapfilename="abacus.wrap" + +while [ $# -gt 0 ]; do + case "$1" in + -h) + cat << 'EOF' +runstruct_abacus [-w file] [-nr] [-ex] [-clean] [cmdprefix] + where file is an optional alternate wrap file (default: abacus.wrap) + If the wrap file is not found in the current directory, + it searches in the parent directories .. and ../.. and ../../.. + -nr means do not run ABACUS, just generate input files + -ex means do not generate input, do not run ABACUS, but extract info from output + -clean deletes ALL ABACUS output files: CAUTION. + cmdprefix is the prefix needed for ABACUS to run on multiple cores, + such as "mpirun -n 4" +EOF + exit 1 + ;; + -w) + wrapfilename="$2" + shift 2 + ;; + -nr) + notrunabacus=1 + shift + ;; + -ex) + extractonly=1 + shift + ;; + -clean) + rm -rf OUT.ABACUS/ running_*.log log.out energy str_relax.out force.out + exit 0 + ;; + *) + break + ;; + esac +done + +CMDPREFIX="$1" + +# ============================================================================ +# 2. Extract-Only Mode (-ex) +# Skip all input generation, directly extract from existing output +# ============================================================================ + +if [ -n "$extractonly" ]; then + goto_extract=1 +else + +# ============================================================================ +# 3. Locate Structure File (ATAT str.out or str_hint.out) +# Only needed for input generation mode +# ============================================================================ + +strout="str_hint.out" +if [ ! -e "$strout" ]; then + strout="str.out" +fi + +if [ ! -e "$strout" ]; then + echo "str.out or str_hint.out does not exist" + echo "NOTE: runstruct_abacus needs to be run within the subdirectory containing a structure." + exit 1 +fi + +# ============================================================================ +# 4. Locate abacus.wrap Template File +# ============================================================================ + +wrapfile="$wrapfilename" +found_wrap=0 +for dir in "." ".." "../.." "../../.." "../../../.."; do + if [ -e "$dir/$wrapfile" ]; then + wrapfile="$dir/$wrapfile" + found_wrap=1 + break + fi +done + +if [ $found_wrap -eq 0 ]; then + echo "You need a $wrapfilename file in $PWD, $PWD/.., $PWD/../.. or $PWD/../../.." + echo "NOTE: runstruct_abacus needs to be run within the numbered subdirectory." + exit 1 +fi + +# ============================================================================ +# 5. Source User Configuration (~/.abacus.rc) +# ============================================================================ + +if [ -e ~/.abacus.rc ]; then + source ~/.abacus.rc +else + cat > ~/.abacus.rc << 'EOF' +#!/bin/bash +# ABACUS executable path +ABACUSCMD="abacus" +EOF + echo "I have created a default ~/.abacus.rc file. Please edit it to match your configuration." + exit 1 +fi + +# ============================================================================ +# 6. Parse abacus.wrap +# - species: script control, consumed not written +# Format: species [] +# Use '-' for mass/orb_file to indicate auto-search / built-in +# - All other lines (including pseudo_dir, orbital_dir): write to INPUT +# ============================================================================ + +declare -A explicit_pp # element -> pseudopotential filename +declare -A explicit_orb # element -> orbital filename +declare -A explicit_mass # element -> atomic mass + +while IFS= read -r line || [ -n "$line" ]; do + # Skip empty lines and comments + line_trimmed="${line#"${line%%[![:space:]]*}"}" + [ -z "$line_trimmed" ] && continue + [ "${line_trimmed:0:1}" = "#" ] && continue + + key=$(echo "$line_trimmed" | awk '{print $1}') + + case "$key" in + # ------------------------------------------------------------------ + # Unified species specification (single line per element) + # Format: species Element Mass PP_File [Orb_File] + # Use '-' for Mass or Orb_File to use auto-search / built-in table + # ------------------------------------------------------------------ + species) + elem=$(echo "$line_trimmed" | awk '{print $2}') + massval=$(echo "$line_trimmed" | awk '{print $3}') + ppfile=$(echo "$line_trimmed" | awk '{print $4}') + orbfile=$(echo "$line_trimmed" | awk '{print $5}') + + # Mass: if not '-', use specified value + if [ "$massval" != "-" ] && [ -n "$massval" ]; then + explicit_mass["$elem"]="$massval" + fi + + # Pseudopotential: if not '-', use specified file + if [ "$ppfile" != "-" ] && [ -n "$ppfile" ]; then + explicit_pp["$elem"]="$ppfile" + fi + + # Orbital: if provided and not '-', use specified file + if [ "$orbfile" != "-" ] && [ -n "$orbfile" ]; then + explicit_orb["$elem"]="$orbfile" + fi + ;; + + # All other lines (pseudo_dir, orbital_dir, calculation, etc.): write to INPUT + *) + echo "$line" >> INPUT + ;; + esac +done < "$wrapfile" + +# ============================================================================ +# 7. Read pseudo_dir and orbital_dir from generated INPUT +# ============================================================================ + +pseudo_dir=$(grep -m1 "^[[:space:]]*pseudo_dir" INPUT | awk '{print $2}' || true) +orbital_dir=$(grep -m1 "^[[:space:]]*orbital_dir" INPUT | awk '{print $2}' || true) + +if [ -z "$pseudo_dir" ]; then + echo "ERROR: pseudo_dir must be set in $wrapfilename" + rm -f INPUT + exit 1 +fi + +if [ ! -d "$pseudo_dir" ]; then + echo "ERROR: pseudo_dir '$pseudo_dir' does not exist" + rm -f INPUT + exit 1 +fi + +# Check if LCAO calculation (needs orbitals) +basis_type_lcao=0 +if grep -qi "basis_type[[:space:]]*lcao" INPUT; then + basis_type_lcao=1 + if [ -z "$orbital_dir" ]; then + echo "ERROR: orbital_dir must be set in $wrapfilename for LCAO calculation" + rm -f INPUT + exit 1 + fi + if [ ! -d "$orbital_dir" ]; then + echo "ERROR: orbital_dir '$orbital_dir' does not exist" + rm -f INPUT + exit 1 + fi +fi + +# ============================================================================ +# 8. Process Structure Data from str.out +# ============================================================================ + +cellcvrt -f -sig=9 < "$strout" > str.tmp + +# Extract lattice vectors (lines 1-3, in Angstrom) +head -3 str.tmp > latvec.tmp + +# Extract atom coordinates and element types (line 7 onwards) +tail -n +7 str.tmp > atoms_coord.tmp + +# Get unique element types (sorted for deterministic output) +elements=($(awk '{print $4}' atoms_coord.tmp | sort -u)) +ntype=${#elements[@]} + +# ============================================================================ +# 9. Search for Pseudopotentials and Numerical Orbitals +# Priority: species line in wrap > auto-search in dir +# Auto-search rule: filename must start with ElementSymbol[_-.] +# ============================================================================ + +declare -A pp_files +declare -A orb_files +declare -A atom_masses + +# Built-in atomic mass table (common elements) +declare -A mass_table=( + ["H"]=1.008 ["He"]=4.003 ["Li"]=6.941 ["Be"]=9.012 ["B"]=10.811 + ["C"]=12.011 ["N"]=14.007 ["O"]=15.999 ["F"]=18.998 ["Ne"]=20.180 + ["Na"]=22.990 ["Mg"]=24.305 ["Al"]=26.982 ["Si"]=28.086 ["P"]=30.974 + ["S"]=32.065 ["Cl"]=35.453 ["Ar"]=39.948 ["K"]=39.098 ["Ca"]=40.078 + ["Sc"]=44.956 ["Ti"]=47.867 ["V"]=50.942 ["Cr"]=51.996 ["Mn"]=54.938 + ["Fe"]=55.845 ["Co"]=58.933 ["Ni"]=58.693 ["Cu"]=63.546 ["Zn"]=65.380 + ["Ga"]=69.723 ["Ge"]=72.640 ["As"]=74.922 ["Se"]=78.960 ["Br"]=79.904 + ["Kr"]=83.798 ["Rb"]=85.468 ["Sr"]=87.620 ["Y"]=88.906 ["Zr"]=91.224 + ["Nb"]=92.906 ["Mo"]=95.960 ["Tc"]=98.000 ["Ru"]=101.070 ["Rh"]=102.906 + ["Pd"]=106.420 ["Ag"]=107.868 ["Cd"]=112.411 ["In"]=114.818 ["Sn"]=118.710 + ["Sb"]=121.760 ["Te"]=127.600 ["I"]=126.905 ["Xe"]=131.293 ["Cs"]=132.905 + ["Ba"]=137.327 ["La"]=138.906 ["Ce"]=140.116 ["Pr"]=140.908 ["Nd"]=144.242 + ["Pm"]=145.000 ["Sm"]=150.360 ["Eu"]=151.964 ["Gd"]=157.250 ["Tb"]=158.925 + ["Dy"]=162.500 ["Ho"]=164.930 ["Er"]=167.259 ["Tm"]=168.934 ["Yb"]=173.054 + ["Lu"]=174.967 ["Hf"]=178.490 ["Ta"]=180.948 ["W"]=183.840 ["Re"]=186.207 + ["Os"]=190.230 ["Ir"]=192.217 ["Pt"]=195.084 ["Au"]=196.967 ["Hg"]=200.590 + ["Tl"]=204.383 ["Pb"]=207.200 ["Bi"]=208.980 +) + +for elem in "${elements[@]}"; do + # --- Pseudopotential --- + if [ -n "${explicit_pp[$elem]}" ]; then + pp_file="${explicit_pp[$elem]}" + if [ ! -f "$pseudo_dir/$pp_file" ]; then + echo "ERROR: Species-specified pseudopotential not found:" + echo " $pseudo_dir/$pp_file" + echo " (specified for element '$elem' in $wrapfilename)" + rm -f INPUT str.tmp latvec.tmp atoms_coord.tmp + exit 1 + fi + pp_files["$elem"]="$pp_file" + else + # Auto-search in pseudo_dir + matches=() + while IFS= read -r f; do + [ -n "$f" ] && matches+=("$f") + done < <(find "$pseudo_dir" -maxdepth 1 -type f -printf '%f\n' | grep -i "^${elem}[_\.\-]") + + nmatches=${#matches[@]} + + if [ $nmatches -eq 0 ]; then + echo "ERROR: No pseudopotential found for element '$elem' in $pseudo_dir" + echo "Please specify in $wrapfilename:" + echo " species $elem []" + rm -f INPUT str.tmp latvec.tmp atoms_coord.tmp + exit 1 + elif [ $nmatches -gt 1 ]; then + echo "ERROR: Multiple pseudopotentials found for element '$elem' in $pseudo_dir:" + for m in "${matches[@]}"; do + echo " - $m" + done + echo "Please specify in $wrapfilename:" + echo " species $elem []" + rm -f INPUT str.tmp latvec.tmp atoms_coord.tmp + exit 1 + else + pp_files["$elem"]="${matches[0]}" + fi + fi + + # --- Numerical Orbital (LCAO only) --- + if [ $basis_type_lcao -eq 1 ]; then + if [ -n "${explicit_orb[$elem]}" ]; then + orb_file="${explicit_orb[$elem]}" + if [ ! -f "$orbital_dir/$orb_file" ]; then + echo "ERROR: Species-specified orbital not found:" + echo " $orbital_dir/$orb_file" + echo " (specified for element '$elem' in $wrapfilename)" + rm -f INPUT str.tmp latvec.tmp atoms_coord.tmp + exit 1 + fi + orb_files["$elem"]="$orb_file" + else + matches=() + while IFS= read -r f; do + [ -n "$f" ] && matches+=("$f") + done < <(find "$orbital_dir" -maxdepth 1 -type f -printf '%f\n' | grep -i "^${elem}[_\.\-]") + + nmatches=${#matches[@]} + + if [ $nmatches -eq 0 ]; then + echo "ERROR: No numerical orbital found for element '$elem' in $orbital_dir" + echo "Please specify in $wrapfilename:" + echo " species $elem " + rm -f INPUT str.tmp latvec.tmp atoms_coord.tmp + exit 1 + elif [ $nmatches -gt 1 ]; then + echo "ERROR: Multiple numerical orbitals found for element '$elem' in $orbital_dir:" + for m in "${matches[@]}"; do + echo " - $m" + done + echo "Please specify in $wrapfilename:" + echo " species $elem " + rm -f INPUT str.tmp latvec.tmp atoms_coord.tmp + exit 1 + else + orb_files["$elem"]="${matches[0]}" + fi + fi + fi + + # --- Atomic Mass --- + if [ -n "${explicit_mass[$elem]}" ]; then + atom_masses["$elem"]="${explicit_mass[$elem]}" + elif [ -n "${mass_table[$elem]}" ]; then + atom_masses["$elem"]="${mass_table[$elem]}" + else + echo "ERROR: Unknown atomic mass for element '$elem'" + echo "Please specify in $wrapfilename:" + echo " species $elem []" + rm -f INPUT str.tmp latvec.tmp atoms_coord.tmp + exit 1 + fi +done + +# ============================================================================ +# 10. Generate STRU File +# ============================================================================ + +{ + echo "ATOMIC_SPECIES" + for elem in "${elements[@]}"; do + printf "%s %.3f %s\n" "$elem" "${atom_masses[$elem]}" "${pp_files[$elem]}" + done + + if [ $basis_type_lcao -eq 1 ]; then + echo "" + echo "NUMERICAL_ORBITAL" + for elem in "${elements[@]}"; do + echo "${orb_files[$elem]}" + done + fi + + echo "" + echo "LATTICE_CONSTANT" + echo "1.889726" + + echo "" + echo "LATTICE_VECTORS" + cat latvec.tmp + + echo "" + echo "ATOMIC_POSITIONS" + echo "Direct" + + for elem in "${elements[@]}"; do + echo "" + echo "$elem" + echo "0.0" + + count=$(grep -c "^[[:space:]]*[^[:space:]]\+[[:space:]]\+[^[:space:]]\+[[:space:]]\+[^[:space:]]\+[[:space:]]\+${elem}[[:space:]]*$" atoms_coord.tmp || true) + echo "$count" + + grep "^[[:space:]]*[^[:space:]]\+[[:space:]]\+[^[:space:]]\+[[:space:]]\+[^[:space:]]\+[[:space:]]\+${elem}[[:space:]]*$" atoms_coord.tmp | \ + awk '{print $1, $2, $3, "1 1 1"}' + done + +} > STRU + +rm -f str.tmp latvec.tmp atoms_coord.tmp + +# ============================================================================ +# 11. Run ABACUS (unless -nr specified) +# ============================================================================ + +if [ -z "$notrunabacus" ]; then + $CMDPREFIX $ABACUSCMD > log.out 2>&1 +fi + +fi # end of extractonly skip block + +# ============================================================================ +# 12. Extract Results +# Executed in: normal mode (after run) OR -ex mode (direct extraction) +# Skipped in: -nr mode +# ============================================================================ + +if [ -z "$notrunabacus" ] || [ -n "$extractonly" ]; then + + # Read suffix from INPUT, default to "ABACUS" + suffix="ABACUS" + if [ -e "INPUT" ]; then + suffix_from_input=$(grep -m1 "^[[:space:]]*suffix" INPUT | awk '{print $2}' || true) + if [ -n "$suffix_from_input" ]; then + suffix="$suffix_from_input" + fi + fi + + outdir="OUT.${suffix}" + + # ABACUS log files are in OUT.${suffix}/ directory + logfile=$(ls -1t ${outdir}/running_*.log 2>/dev/null | head -1 || true) + + if [ -z "$logfile" ]; then + echo "ERROR: No ${outdir}/running_*.log file found for extraction" + exit 1 + fi + + # Extract total energy from !FINAL_ETOT_IS line + # Format: !FINAL_ETOT_IS -3279.184577878498 eV + grep "!FINAL_ETOT_IS" "$logfile" | tail -1 | awk '{print $2}' > energy + + # do not need to extract forces + # if grep -q "TOTAL-FORCE" "$logfile"; then + # awk '/TOTAL-FORCE \(eV\/Angstrom\)/,/Total force =/' "$logfile" | \ + # grep -E "^[[:space:]]*[0-9]" | awk '{print $2, $3, $4}' > force.out + # fi + + # ============================================================================ + # Parse optimized structure from ABACUS STRU format: OUT.${suffix}/STRU_ION_D + # ATAT str_relax.out format: + # 1-3: lattice vectors (Angstrom) + # 4-6: identity matrix + # 7+ : fractional coordinates + element symbol + # Conversion: lattice = LATTICE_VECTORS * LATTICE_CONSTANT / 1.889726 + # ============================================================================ + strufile="${outdir}/STRU_ION_D" + + if [ -e "$strufile" ]; then + awk ' + BEGIN { latconst = 0; nvec = 0; n_atoms = 0; skip_count = 0 } + + /LATTICE_CONSTANT/ { + getline + latconst = $1 + next + } + + /LATTICE_VECTORS/ { + for (i = 1; i <= 3; i++) { + getline + nvec++ + v[nvec,1] = $1; v[nvec,2] = $2; v[nvec,3] = $3 + } + next + } + + /ATOMIC_POSITIONS/ { + in_pos = 1 + next + } + + # Inside ATOMIC_POSITIONS block + in_pos && NF > 0 { + # Skip "Direct" or "Cartesian" line + if ($0 ~ /^[[:space:]]*Direct/ || $0 ~ /^[[:space:]]*Cartesian/) next + + # Element header line: starts with letters, not a number + # e.g. "Sn #label" or "Fe" + if ($0 ~ /^[[:space:]]*[A-Za-z]/) { + current_elem = $1 + skip_count = 0 # reset: next two numeric lines are magnetism and count + next + } + + # Numeric lines after element header: + # Line 1: magnetism (e.g. "0.0000" or "0.0") + # Line 2: atom count (e.g. "2") + # Line 3+: actual coordinates + if ($0 ~ /^[[:space:]]*[0-9\-\.]/) { + skip_count++ + if (skip_count <= 2) next # skip magnetism and count lines + + # Coordinate line: first 3 fields must be valid numbers + # (could have "m 1 1 1" after coordinates) + n_atoms++ + x[n_atoms] = $1; y[n_atoms] = $2; z[n_atoms] = $3 + elem[n_atoms] = current_elem + next + } + } + + END { + sc = latconst / 1.889726 + + # Lattice vectors + for (i = 1; i <= 3; i++) { + printf "%.9g %.9g %.9g\n", v[i,1]*sc, v[i,2]*sc, v[i,3]*sc + } + + # Identity matrix + print "1 0 0" + print "0 1 0" + print "0 0 1" + + # Fractional coordinates + element symbol + for (i = 1; i <= n_atoms; i++) { + printf "%.16g %.16g %.16g\t%s\n", x[i], y[i], z[i], elem[i] + } + } + ' "$strufile" > str_relax.out + else + echo "WARNING: Optimized structure file ${strufile} not found" + fi + +fi + +echo "runstruct_abacus completed successfully." \ No newline at end of file From 058f48171149d148dbf04de20b404cc1c071df05 Mon Sep 17 00:00:00 2001 From: Zanthoxylum Date: Tue, 30 Jun 2026 13:10:28 +0800 Subject: [PATCH 2/5] feat: update path to PP&ORB --- interfaces/ATAT_interface/examples/CaO-MgO_maps/abacus.wrap | 4 ++-- .../ATAT_interface/examples/CaO-MgO_pollmach/abacus.wrap | 4 ++-- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/abacus.wrap b/interfaces/ATAT_interface/examples/CaO-MgO_maps/abacus.wrap index 22e4e5bce22..f157d1c5229 100644 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/abacus.wrap +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/abacus.wrap @@ -7,5 +7,5 @@ basis_type lcao kspacing 0.5 scf_nmax 100 # ... 其他参数 ... -pseudo_dir /home/chenshengjun/ABACUS-pot/apns-pseudopotentials-v1 -orbital_dir /home/chenshengjun/ABACUS-pot/apns-orbitals-efficiency-v1 \ No newline at end of file +pseudo_dir ../../tests/PP_ORB/ +orbital_dir ../../tests/PP_ORB/ \ No newline at end of file diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/abacus.wrap b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/abacus.wrap index 22e4e5bce22..f157d1c5229 100644 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/abacus.wrap +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/abacus.wrap @@ -7,5 +7,5 @@ basis_type lcao kspacing 0.5 scf_nmax 100 # ... 其他参数 ... -pseudo_dir /home/chenshengjun/ABACUS-pot/apns-pseudopotentials-v1 -orbital_dir /home/chenshengjun/ABACUS-pot/apns-orbitals-efficiency-v1 \ No newline at end of file +pseudo_dir ../../tests/PP_ORB/ +orbital_dir ../../tests/PP_ORB/ \ No newline at end of file From c91193a658a2fbdff7357b41b1f85371e4c4e562 Mon Sep 17 00:00:00 2001 From: Zanthoxylum Date: Tue, 30 Jun 2026 14:01:10 +0800 Subject: [PATCH 3/5] feat: re-run the examples use pp&orb in tests/ --- .../examples/CaO-MgO_maps/0/INPUT | 4 +- .../examples/CaO-MgO_maps/0/log.out | 196 +- .../examples/CaO-MgO_maps/1/INPUT | 4 +- .../examples/CaO-MgO_maps/1/log.out | 116 +- .../examples/CaO-MgO_maps/11/INPUT | 9 - .../examples/CaO-MgO_maps/11/KPT | 4 - .../examples/CaO-MgO_maps/11/STRU | 40 - .../examples/CaO-MgO_maps/11/energy | 1 - .../examples/CaO-MgO_maps/11/log.out | 631 -- .../examples/CaO-MgO_maps/11/str.out | 14 - .../examples/CaO-MgO_maps/11/str_relax.out | 14 - .../examples/CaO-MgO_maps/18/INPUT | 9 - .../examples/CaO-MgO_maps/18/KPT | 4 - .../examples/CaO-MgO_maps/18/STRU | 40 - .../examples/CaO-MgO_maps/18/energy | 1 - .../examples/CaO-MgO_maps/18/log.out | 700 -- .../examples/CaO-MgO_maps/18/str.out | 14 - .../examples/CaO-MgO_maps/18/str_relax.out | 14 - .../examples/CaO-MgO_maps/19/INPUT | 9 - .../examples/CaO-MgO_maps/19/KPT | 4 - .../examples/CaO-MgO_maps/19/STRU | 40 - .../examples/CaO-MgO_maps/19/energy | 1 - .../examples/CaO-MgO_maps/19/log.out | 477 - .../examples/CaO-MgO_maps/19/str.out | 14 - .../examples/CaO-MgO_maps/19/str_relax.out | 14 - .../examples/CaO-MgO_maps/2/2.vasp | 12 - .../examples/CaO-MgO_maps/2/INPUT | 4 +- .../examples/CaO-MgO_maps/2/log.out | 244 +- .../examples/CaO-MgO_maps/20/INPUT | 9 - .../examples/CaO-MgO_maps/20/KPT | 4 - .../examples/CaO-MgO_maps/20/STRU | 40 - .../examples/CaO-MgO_maps/20/energy | 1 - .../examples/CaO-MgO_maps/20/log.out | 344 - .../examples/CaO-MgO_maps/20/str.out | 14 - .../examples/CaO-MgO_maps/20/str_relax.out | 14 - .../examples/CaO-MgO_maps/25/INPUT | 9 - .../examples/CaO-MgO_maps/25/KPT | 4 - .../examples/CaO-MgO_maps/25/STRU | 40 - .../examples/CaO-MgO_maps/25/energy | 1 - .../examples/CaO-MgO_maps/25/log.out | 590 -- .../examples/CaO-MgO_maps/25/str.out | 14 - .../examples/CaO-MgO_maps/25/str_relax.out | 14 - .../examples/CaO-MgO_maps/3/INPUT | 4 +- .../examples/CaO-MgO_maps/3/log.out | 194 +- .../examples/CaO-MgO_maps/4/INPUT | 4 +- .../examples/CaO-MgO_maps/4/log.out | 260 +- .../examples/CaO-MgO_maps/5/INPUT | 9 - .../examples/CaO-MgO_maps/5/KPT | 4 - .../examples/CaO-MgO_maps/5/STRU | 38 - .../examples/CaO-MgO_maps/5/energy | 1 - .../examples/CaO-MgO_maps/5/log.out | 383 - .../examples/CaO-MgO_maps/5/str.out | 12 - .../examples/CaO-MgO_maps/5/str_relax.out | 12 - .../examples/CaO-MgO_maps/6/INPUT | 4 +- .../examples/CaO-MgO_maps/6/log.out | 380 +- .../examples/CaO-MgO_maps/7/INPUT | 4 +- .../examples/CaO-MgO_maps/7/log.out | 319 +- .../examples/CaO-MgO_maps/8/INPUT | 9 - .../examples/CaO-MgO_maps/8/KPT | 4 - .../examples/CaO-MgO_maps/8/STRU | 38 - .../examples/CaO-MgO_maps/8/energy | 1 - .../examples/CaO-MgO_maps/8/log.out | 491 - .../examples/CaO-MgO_maps/8/str.out | 12 - .../examples/CaO-MgO_maps/8/str_relax.out | 12 - .../examples/CaO-MgO_maps/9/INPUT | 9 - .../examples/CaO-MgO_maps/9/KPT | 4 - .../examples/CaO-MgO_maps/9/STRU | 38 - .../examples/CaO-MgO_maps/9/energy | 1 - .../examples/CaO-MgO_maps/9/log.out | 373 - .../examples/CaO-MgO_maps/9/str.out | 12 - .../examples/CaO-MgO_maps/9/str_relax.out | 12 - .../examples/CaO-MgO_maps/abacus.wrap | 4 +- .../examples/CaO-MgO_maps/clusinfo.out | 10 +- .../examples/CaO-MgO_maps/clusters.out | 24 - .../examples/CaO-MgO_maps/eci.out | 14 +- .../examples/CaO-MgO_maps/fit.out | 22 +- .../examples/CaO-MgO_maps/gs.out | 4 +- .../examples/CaO-MgO_maps/mapsrep.png | Bin 34058 -> 23569 bytes .../examples/CaO-MgO_maps/predstr.out | 250 +- .../examples/CaO-MgO_pollmach/0/INPUT | 4 +- .../examples/CaO-MgO_pollmach/0/log.out | 168 +- .../examples/CaO-MgO_pollmach/1/INPUT | 4 +- 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interfaces/ATAT_interface/examples/CaO-MgO_pollmach/9/log.out delete mode 100644 interfaces/ATAT_interface/examples/CaO-MgO_pollmach/9/str.out delete mode 100644 interfaces/ATAT_interface/examples/CaO-MgO_pollmach/9/str_relax.out create mode 100644 tests/PP_ORB/ORB/Ca_gga_10au_100Ry_4s2p1d.orb create mode 100644 tests/PP_ORB/ORB/Mg_gga_9au_100Ry_2s1p.orb create mode 100644 tests/PP_ORB/ORB/O_gga_6au_100Ry_2s2p1d.orb create mode 100644 tests/PP_ORB/PP/Ca.upf create mode 100644 tests/PP_ORB/PP/Mg.PD04.PBE.UPF create mode 100644 tests/PP_ORB/PP/O.upf diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/0/INPUT b/interfaces/ATAT_interface/examples/CaO-MgO_maps/0/INPUT index b2e869024c5..d97a6af3930 100644 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/0/INPUT +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/0/INPUT @@ -5,5 +5,5 @@ ecutwfc 100 basis_type lcao kspacing 0.5 scf_nmax 100 -pseudo_dir /home/chenshengjun/ABACUS-pot/apns-pseudopotentials-v1 -orbital_dir /home/chenshengjun/ABACUS-pot/apns-orbitals-efficiency-v1 +pseudo_dir ../../../../../tests/PP_ORB/PP +orbital_dir ../../../../../tests/PP_ORB/ORB diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/0/log.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/0/log.out index 30d68c94813..459f02f4314 100644 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/0/log.out +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/0/log.out @@ -9,7 +9,7 @@ https://github.com/deepmodeling/abacus-develop Commit: unknown - Fri Jun 26 12:42:52 2026 + Tue Jun 30 13:29:16 2026 MAKE THE DIR : OUT.CaOMgO/ RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz (x2) WARNING: some of potential function is set to zero cause of less than 1e-30. @@ -23,9 +23,9 @@ UNIFORM GRID DIM : 36 * 36 * 36 UNIFORM GRID DIM(BIG): 18 * 18 * 18 - DONE(0.485163 SEC) : SYMMETRY - DONE(0.485387 SEC) : SETUP UNITCELL - DONE(0.629487 SEC) : INIT K-POINTS + DONE(0.249864 SEC) : SYMMETRY + DONE(0.249923 SEC) : SETUP UNITCELL + DONE(0.391677 SEC) : INIT K-POINTS ---------------------------------------------------------------- Cell relaxation calculations ---------------------------------------------------------------- @@ -41,25 +41,25 @@ ---------------------------------------------------------------- Initial plane wave basis and FFT box ---------------------------------------------------------------- - DONE(0.634837 SEC) : INIT PLANEWAVE + DONE(0.394043 SEC) : INIT PLANEWAVE START CHARGE : ATOMIC - DONE(1.22017 SEC) : CHARGE - DONE(1.22635 SEC) : POTENTIALS + DONE(0.907724 SEC) : CHARGE + DONE(0.914199 SEC) : POTENTIALS ================================================================ RELAX STEP: 1 (CELL_CHANGE# 1 IONS_CHANGE# 1) ================================================================ - DONE(1.29716 SEC) : INIT SCF + DONE(0.984572 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -1.50147648e+03 0.00000000e+00 1.2065e-01 1.46 - GE2 -1.50260935e+03 -1.13287459e+00 1.2471e-01 1.41 - GE3 -1.50450108e+03 -1.89172560e+00 1.4485e-02 1.38 - GE4 -1.50449773e+03 3.35417702e-03 7.7438e-03 1.39 + GE1 -1.50147648e+03 0.00000000e+00 1.2065e-01 1.39 + GE2 -1.50260935e+03 -1.13287459e+00 1.2471e-01 1.34 + GE3 -1.50450108e+03 -1.89172560e+00 1.4485e-02 1.35 + GE4 -1.50449773e+03 3.35417702e-03 7.7438e-03 1.31 GE5 -1.50450291e+03 -5.18174947e-03 1.1076e-03 1.38 - GE6 -1.50450296e+03 -4.90215812e-05 2.0225e-04 1.39 - GE7 -1.50450296e+03 -3.21725686e-06 1.9605e-05 1.39 - GE8 -1.50450296e+03 -2.57519064e-08 4.0467e-07 1.39 - GE9 -1.50450296e+03 -5.41376073e-12 2.3065e-08 1.40 + GE6 -1.50450296e+03 -4.90215812e-05 2.0225e-04 1.31 + GE7 -1.50450296e+03 -3.21725686e-06 1.9605e-05 1.32 + GE8 -1.50450296e+03 -2.57519064e-08 4.0467e-07 1.32 + GE9 -1.50450296e+03 -5.41376073e-12 2.3065e-08 1.36 ---------------------------------------------------------------- Stress_x Stress_y Stress_z ---------------------------------------------------------------- @@ -70,24 +70,24 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 1159.229842 kbar ETOT DIFF (eV) : 0.000000 LARGEST GRAD (eV/Angstrom) : 0.000000 - DONE(14.739961 SEC) : SETUP UNITCELL + DONE(13.918778 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 2 (CELL_CHANGE# 2 IONS_CHANGE# 1) ================================================================ - DONE(14.747293 SEC) : LOCAL POTENTIAL - DONE(14.795469 SEC) : SYMMETRY - DONE(14.796036 SEC) : INIT K-POINTS - DONE(14.835697 SEC) : INIT SCF + DONE(13.926044 SEC) : LOCAL POTENTIAL + DONE(13.973276 SEC) : SYMMETRY + DONE(13.973605 SEC) : INIT K-POINTS + DONE(14.013849 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s GE1 -1.50549747e+03 0.00000000e+00 2.5898e-02 0.30 - GE2 -1.50555690e+03 -5.94298816e-02 3.2395e-02 0.27 - GE3 -1.50559167e+03 -3.47693896e-02 9.8427e-03 0.27 - GE4 -1.50559682e+03 -5.14905955e-03 1.4127e-03 0.27 - GE5 -1.50559698e+03 -1.61099960e-04 2.2280e-04 0.27 - GE6 -1.50559698e+03 -2.76379620e-06 2.4159e-05 0.27 - GE7 -1.50559698e+03 -1.90815731e-08 2.8074e-06 0.27 - GE8 -1.50559698e+03 -5.82365976e-10 5.3404e-08 0.28 + GE2 -1.50555690e+03 -5.94298816e-02 3.2395e-02 0.26 + GE3 -1.50559167e+03 -3.47693896e-02 9.8427e-03 0.26 + GE4 -1.50559682e+03 -5.14905955e-03 1.4127e-03 0.26 + GE5 -1.50559698e+03 -1.61099960e-04 2.2280e-04 0.26 + GE6 -1.50559698e+03 -2.76379620e-06 2.4159e-05 0.26 + GE7 -1.50559698e+03 -1.90815731e-08 2.8074e-06 0.26 + GE8 -1.50559698e+03 -5.82365976e-10 5.3404e-08 0.27 ---------------------------------------------------------------- Stress_x Stress_y Stress_z ---------------------------------------------------------------- @@ -98,24 +98,24 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -182.146168 kbar ETOT DIFF (eV) : -1.094022 LARGEST GRAD (eV/Angstrom) : 0.000000 - DONE(17.297426 SEC) : SETUP UNITCELL + DONE(16.390086 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 3 (CELL_CHANGE# 3 IONS_CHANGE# 1) ================================================================ - DONE(17.304904 SEC) : LOCAL POTENTIAL - DONE(17.353121 SEC) : SYMMETRY - DONE(17.353677 SEC) : INIT K-POINTS - DONE(17.402847 SEC) : INIT SCF + DONE(16.397204 SEC) : LOCAL POTENTIAL + DONE(16.444597 SEC) : SYMMETRY + DONE(16.444937 SEC) : INIT K-POINTS + DONE(16.492603 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -1.50635452e+03 0.00000000e+00 5.1308e-02 0.64 - GE2 -1.50669399e+03 -3.39469732e-01 5.7631e-02 0.59 - GE3 -1.50687586e+03 -1.81866952e-01 1.2576e-02 0.59 - GE4 -1.50689506e+03 -1.92058519e-02 1.8090e-03 0.59 - GE5 -1.50689534e+03 -2.77145511e-04 1.8348e-04 0.59 - GE6 -1.50689534e+03 -1.69794272e-06 2.3742e-05 0.59 - GE7 -1.50689534e+03 -5.87611523e-08 2.6934e-06 0.59 - GE8 -1.50689534e+03 -3.38166697e-10 3.7499e-08 0.59 + GE1 -1.50635452e+03 0.00000000e+00 5.1308e-02 0.60 + GE2 -1.50669399e+03 -3.39469732e-01 5.7631e-02 0.60 + GE3 -1.50687586e+03 -1.81866952e-01 1.2576e-02 0.56 + GE4 -1.50689506e+03 -1.92058519e-02 1.8090e-03 0.56 + GE5 -1.50689534e+03 -2.77145511e-04 1.8348e-04 0.57 + GE6 -1.50689534e+03 -1.69794272e-06 2.3742e-05 0.57 + GE7 -1.50689534e+03 -5.87611523e-08 2.6934e-06 0.57 + GE8 -1.50689534e+03 -3.38166697e-10 3.7499e-08 0.57 ---------------------------------------------------------------- Stress_x Stress_y Stress_z ---------------------------------------------------------------- @@ -126,24 +126,24 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -18.383233 kbar ETOT DIFF (eV) : -1.298358 LARGEST GRAD (eV/Angstrom) : 0.000000 - DONE(22.623769 SEC) : SETUP UNITCELL + DONE(21.538448 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 4 (CELL_CHANGE# 4 IONS_CHANGE# 1) ================================================================ - DONE(22.631179 SEC) : LOCAL POTENTIAL - DONE(22.679352 SEC) : SYMMETRY - DONE(22.679914 SEC) : INIT K-POINTS - DONE(22.730506 SEC) : INIT SCF + DONE(21.545319 SEC) : LOCAL POTENTIAL + DONE(21.592703 SEC) : SYMMETRY + DONE(21.593058 SEC) : INIT K-POINTS + DONE(21.648615 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -1.50676833e+03 0.00000000e+00 2.3794e-02 0.65 - GE2 -1.50682166e+03 -5.33321379e-02 2.9985e-02 0.59 - GE3 -1.50689445e+03 -7.27835028e-02 4.0145e-03 0.59 - GE4 -1.50689533e+03 -8.84779140e-04 3.3373e-04 0.59 - GE5 -1.50689534e+03 -7.87347431e-06 1.3303e-04 0.59 - GE6 -1.50689534e+03 -1.79114641e-06 1.5129e-05 0.59 - GE7 -1.50689534e+03 -1.17192452e-08 1.0092e-06 0.58 - GE8 -1.50689534e+03 -7.90795764e-11 2.2650e-08 0.60 + GE1 -1.50676833e+03 0.00000000e+00 2.3794e-02 0.63 + GE2 -1.50682166e+03 -5.33321379e-02 2.9985e-02 0.56 + GE3 -1.50689445e+03 -7.27835028e-02 4.0145e-03 0.57 + GE4 -1.50689533e+03 -8.84779140e-04 3.3373e-04 0.56 + GE5 -1.50689534e+03 -7.87347431e-06 1.3303e-04 0.56 + GE6 -1.50689534e+03 -1.79114641e-06 1.5129e-05 0.56 + GE7 -1.50689534e+03 -1.17192452e-08 1.0092e-06 0.57 + GE8 -1.50689534e+03 -7.90795764e-11 2.2650e-08 0.57 ---------------------------------------------------------------- Stress_x Stress_y Stress_z ---------------------------------------------------------------- @@ -154,22 +154,22 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -18.383194 kbar ETOT DIFF (eV) : -0.000000 LARGEST GRAD (eV/Angstrom) : 0.000000 - DONE(27.970944 SEC) : SETUP UNITCELL + DONE(26.670742 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 5 (CELL_CHANGE# 5 IONS_CHANGE# 1) ================================================================ - DONE(27.978311 SEC) : LOCAL POTENTIAL - DONE(28.026519 SEC) : SYMMETRY - DONE(28.027085 SEC) : INIT K-POINTS - DONE(28.079292 SEC) : INIT SCF + DONE(26.677826 SEC) : LOCAL POTENTIAL + DONE(26.725383 SEC) : SYMMETRY + DONE(26.725729 SEC) : INIT K-POINTS + DONE(26.776801 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -1.50689805e+03 0.00000000e+00 6.7016e-04 0.68 - GE2 -1.50689809e+03 -3.76376641e-05 6.3829e-04 0.62 - GE3 -1.50689812e+03 -3.00056275e-05 1.2348e-04 0.62 - GE4 -1.50689812e+03 -1.06503793e-06 8.7338e-06 0.62 - GE5 -1.50689812e+03 -9.55915466e-10 1.7680e-06 0.63 - GE6 -1.50689812e+03 -4.73704064e-11 4.1649e-08 0.63 + GE1 -1.50689805e+03 0.00000000e+00 6.7016e-04 0.66 + GE2 -1.50689809e+03 -3.76376641e-05 6.3829e-04 0.58 + GE3 -1.50689812e+03 -3.00056275e-05 1.2348e-04 0.58 + GE4 -1.50689812e+03 -1.06503793e-06 8.7338e-06 0.58 + GE5 -1.50689812e+03 -9.55915466e-10 1.7680e-06 0.58 + GE6 -1.50689812e+03 -4.73704064e-11 4.1649e-08 0.59 ---------------------------------------------------------------- Stress_x Stress_y Stress_z ---------------------------------------------------------------- @@ -180,22 +180,22 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 4.697154 kbar ETOT DIFF (eV) : -0.002783 LARGEST GRAD (eV/Angstrom) : 0.000000 - DONE(32.351390 SEC) : SETUP UNITCELL + DONE(30.815595 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 6 (CELL_CHANGE# 6 IONS_CHANGE# 1) ================================================================ - DONE(32.358844 SEC) : LOCAL POTENTIAL - DONE(32.407106 SEC) : SYMMETRY - DONE(32.407671 SEC) : INIT K-POINTS - DONE(32.458651 SEC) : INIT SCF + DONE(30.822561 SEC) : LOCAL POTENTIAL + DONE(30.869750 SEC) : SYMMETRY + DONE(30.870082 SEC) : INIT K-POINTS + DONE(30.921404 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -1.50689823e+03 0.00000000e+00 7.9576e-04 0.67 - GE2 -1.50689828e+03 -5.24813022e-05 7.5623e-04 0.61 - GE3 -1.50689832e+03 -4.21540913e-05 1.4688e-04 0.62 - GE4 -1.50689832e+03 -1.46930220e-06 1.0172e-05 0.61 - GE5 -1.50689832e+03 -1.18252002e-09 2.1491e-06 0.61 - GE6 -1.50689832e+03 -7.77261362e-11 4.7796e-08 0.62 + GE1 -1.50689823e+03 0.00000000e+00 7.9576e-04 0.65 + GE2 -1.50689828e+03 -5.24813022e-05 7.5623e-04 0.58 + GE3 -1.50689832e+03 -4.21540913e-05 1.4688e-04 0.58 + GE4 -1.50689832e+03 -1.46930220e-06 1.0172e-05 0.56 + GE5 -1.50689832e+03 -1.18252002e-09 2.1491e-06 0.58 + GE6 -1.50689832e+03 -7.77261362e-11 4.7796e-08 0.59 ---------------------------------------------------------------- Stress_x Stress_y Stress_z ---------------------------------------------------------------- @@ -215,29 +215,29 @@ -------------------------------------------------------------------- CLASS_NAME NAME TIME/s CALLS AVG/s PER/% -------------------------------------------------------------------- - total 36.68 65 0.56 100.00 - Driver atomic_world 36.68 1 36.68 100.00 - ESolver_KS_LCAO before_all_runners 1.19 1 1.19 3.24 - Relax_Driver relax_driver 35.45 1 35.45 96.65 - ESolver_KS runner 32.54 6 5.42 88.70 - ESolver_KS_LCAO before_scf 0.59 6 0.10 1.60 - HSolverLCAO solve 31.43 45 0.70 85.68 - HamiltLCAO updateHk 22.40 180 0.12 61.08 - OperatorLCAO init 22.40 900 0.02 61.08 - Veff contributeHR 22.17 45 0.49 60.45 - Gint cal_gint_vl 22.17 45 0.49 60.45 - Gint hr_gint_to_hR 4.25 45 0.09 11.58 - HSolverLCAO hamiltSolvePsiK 0.87 180 0.00 2.37 - DiagoElpa elpa_solve 0.51 180 0.00 1.38 - LCAO_domain dm2rho 8.08 45 0.18 22.04 - Gint cal_gint_rho 7.26 45 0.16 19.79 - ESolver_KS_LCAO cal_force 2.90 6 0.48 7.89 - Force_Stress_LCAO getForceStress 2.89 6 0.48 7.89 - Gint cal_gint_fvl 1.80 6 0.30 4.92 + total 34.93 65 0.54 100.00 + Driver atomic_world 34.93 1 34.93 100.00 + ESolver_KS_LCAO before_all_runners 0.82 1 0.82 2.35 + Relax_Driver relax_driver 34.01 1 34.01 97.38 + ESolver_KS runner 31.15 6 5.19 89.18 + ESolver_KS_LCAO before_scf 0.58 6 0.10 1.67 + HSolverLCAO solve 30.09 45 0.67 86.15 + HamiltLCAO updateHk 21.20 180 0.12 60.69 + OperatorLCAO init 21.20 900 0.02 60.69 + Veff contributeHR 20.96 45 0.47 60.00 + Gint cal_gint_vl 20.96 45 0.47 60.00 + Gint hr_gint_to_hR 3.34 45 0.07 9.56 + HSolverLCAO hamiltSolvePsiK 0.82 180 0.00 2.36 + DiagoElpa elpa_solve 0.49 180 0.00 1.41 + LCAO_domain dm2rho 8.00 45 0.18 22.91 + Gint cal_gint_rho 7.38 45 0.16 21.13 + ESolver_KS_LCAO cal_force 2.85 6 0.48 8.16 + Force_Stress_LCAO getForceStress 2.85 6 0.47 8.16 + Gint cal_gint_fvl 1.81 6 0.30 5.18 -------------------------------------------------------------------- - START Time : Fri Jun 26 12:42:52 2026 - FINISH Time : Fri Jun 26 12:43:28 2026 - TOTAL Time : 36 + START Time : Tue Jun 30 13:29:16 2026 + FINISH Time : Tue Jun 30 13:29:51 2026 + TOTAL Time : 35 SEE INFORMATION IN : OUT.CaOMgO/ diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/1/INPUT b/interfaces/ATAT_interface/examples/CaO-MgO_maps/1/INPUT index b2e869024c5..d97a6af3930 100644 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/1/INPUT +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/1/INPUT @@ -5,5 +5,5 @@ ecutwfc 100 basis_type lcao kspacing 0.5 scf_nmax 100 -pseudo_dir /home/chenshengjun/ABACUS-pot/apns-pseudopotentials-v1 -orbital_dir /home/chenshengjun/ABACUS-pot/apns-orbitals-efficiency-v1 +pseudo_dir ../../../../../tests/PP_ORB/PP +orbital_dir ../../../../../tests/PP_ORB/ORB diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/1/log.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/1/log.out index 3862d6a38a3..7a318e06e36 100644 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/1/log.out +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/1/log.out @@ -9,16 +9,16 @@ https://github.com/deepmodeling/abacus-develop Commit: unknown - Fri Jun 26 12:44:09 2026 + Tue Jun 30 13:31:01 2026 MAKE THE DIR : OUT.CaOMgO/ RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz (x2) WARNING: some of potential function is set to zero cause of less than 1e-30. WARNING: some of potential function is set to zero cause of less than 1e-30. UNIFORM GRID DIM : 36 * 36 * 36 UNIFORM GRID DIM(BIG): 18 * 18 * 18 - DONE(0.197412 SEC) : SYMMETRY - DONE(0.197529 SEC) : SETUP UNITCELL - DONE(0.338119 SEC) : INIT K-POINTS + DONE(0.115115 SEC) : SYMMETRY + DONE(0.115157 SEC) : SETUP UNITCELL + DONE(0.253697 SEC) : INIT K-POINTS ---------------------------------------------------------------- Cell relaxation calculations ---------------------------------------------------------------- @@ -34,25 +34,25 @@ ---------------------------------------------------------------- Initial plane wave basis and FFT box ---------------------------------------------------------------- - DONE(0.341056 SEC) : INIT PLANEWAVE + DONE(0.256646 SEC) : INIT PLANEWAVE START CHARGE : ATOMIC - DONE(0.578163 SEC) : CHARGE - DONE(0.584501 SEC) : POTENTIALS + DONE(0.5017 SEC) : CHARGE + DONE(0.507783 SEC) : POTENTIALS ================================================================ RELAX STEP: 1 (CELL_CHANGE# 1 IONS_CHANGE# 1) ================================================================ - DONE(0.637705 SEC) : INIT SCF + DONE(0.561071 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s GE1 -4.77784726e+02 0.00000000e+00 2.3262e-01 0.55 - GE2 -4.79454774e+02 -1.67004829e+00 1.6968e-01 0.56 - GE3 -4.80056496e+02 -6.01722546e-01 3.1946e-02 0.52 - GE4 -4.80064166e+02 -7.66980394e-03 2.0507e-03 0.53 + GE2 -4.79454774e+02 -1.67004829e+00 1.6968e-01 0.52 + GE3 -4.80056496e+02 -6.01722546e-01 3.1946e-02 0.53 + GE4 -4.80064166e+02 -7.66980394e-03 2.0507e-03 0.52 GE5 -4.80064172e+02 -5.74934555e-06 2.6287e-04 0.52 - GE6 -4.80064172e+02 -2.67023114e-07 2.4440e-05 0.53 - GE7 -4.80064172e+02 -2.68242177e-09 1.3535e-06 0.53 + GE6 -4.80064172e+02 -2.67023114e-07 2.4440e-05 0.54 + GE7 -4.80064172e+02 -2.68242177e-09 1.3535e-06 0.51 GE8 -4.80064172e+02 -5.91646709e-11 1.9177e-07 0.52 - GE9 -4.80064172e+02 -4.83371494e-13 6.2283e-09 0.58 + GE9 -4.80064172e+02 -4.83371494e-13 6.2283e-09 0.53 ---------------------------------------------------------------- Stress_x Stress_y Stress_z ---------------------------------------------------------------- @@ -63,23 +63,23 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 92.052809 kbar ETOT DIFF (eV) : 0.000000 LARGEST GRAD (eV/Angstrom) : 0.000000 - DONE(5.963216 SEC) : SETUP UNITCELL + DONE(5.768662 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 2 (CELL_CHANGE# 2 IONS_CHANGE# 1) ================================================================ - DONE(5.969863 SEC) : LOCAL POTENTIAL - DONE(6.016987 SEC) : SYMMETRY - DONE(6.017272 SEC) : INIT K-POINTS - DONE(6.073810 SEC) : INIT SCF + DONE(5.775498 SEC) : LOCAL POTENTIAL + DONE(5.822776 SEC) : SYMMETRY + DONE(5.823072 SEC) : INIT K-POINTS + DONE(5.878825 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -4.80086952e+02 0.00000000e+00 3.6331e-03 0.50 - GE2 -4.80086966e+02 -1.43553097e-05 8.5542e-04 0.46 - GE3 -4.80086966e+02 -6.28268866e-08 1.8543e-04 0.46 - GE4 -4.80086967e+02 -1.08504072e-06 2.8394e-05 0.47 - GE5 -4.80086967e+02 -1.71819231e-09 9.6991e-07 0.46 - GE6 -4.80086967e+02 4.83371494e-13 1.2194e-07 0.46 - GE7 -4.80086967e+02 -2.90022896e-13 1.4706e-08 0.47 + GE1 -4.80086952e+02 0.00000000e+00 3.6331e-03 0.48 + GE2 -4.80086966e+02 -1.43553097e-05 8.5542e-04 0.45 + GE3 -4.80086966e+02 -6.28268866e-08 1.8543e-04 0.43 + GE4 -4.80086967e+02 -1.08504072e-06 2.8394e-05 0.45 + GE5 -4.80086967e+02 -1.71819231e-09 9.6991e-07 0.45 + GE6 -4.80086967e+02 4.83371494e-13 1.2194e-07 0.45 + GE7 -4.80086967e+02 -2.90022896e-13 1.4706e-08 0.46 ---------------------------------------------------------------- Stress_x Stress_y Stress_z ---------------------------------------------------------------- @@ -90,22 +90,22 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -34.953657 kbar ETOT DIFF (eV) : -0.022795 LARGEST GRAD (eV/Angstrom) : 0.000000 - DONE(9.778753 SEC) : SETUP UNITCELL + DONE(9.472051 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 3 (CELL_CHANGE# 3 IONS_CHANGE# 1) ================================================================ - DONE(9.785539 SEC) : LOCAL POTENTIAL - DONE(9.832752 SEC) : SYMMETRY - DONE(9.833043 SEC) : INIT K-POINTS - DONE(9.889964 SEC) : INIT SCF + DONE(9.478751 SEC) : LOCAL POTENTIAL + DONE(9.525923 SEC) : SYMMETRY + DONE(9.526216 SEC) : INIT K-POINTS + DONE(9.583330 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -4.80092302e+02 0.00000000e+00 4.7983e-03 0.52 - GE2 -4.80092329e+02 -2.66690662e-05 1.1767e-03 0.48 + GE1 -4.80092302e+02 0.00000000e+00 4.7983e-03 0.53 + GE2 -4.80092329e+02 -2.66690662e-05 1.1767e-03 0.47 GE3 -4.80092329e+02 1.17911902e-07 4.6208e-04 0.50 - GE4 -4.80092335e+02 -6.30701569e-06 3.6290e-05 0.51 - GE5 -4.80092335e+02 -2.32869051e-09 1.5403e-06 0.50 - GE6 -4.80092335e+02 -2.24284373e-11 9.3534e-08 0.51 + GE4 -4.80092335e+02 -6.30701569e-06 3.6290e-05 0.48 + GE5 -4.80092335e+02 -2.32869051e-09 1.5403e-06 0.48 + GE6 -4.80092335e+02 -2.24284373e-11 9.3534e-08 0.48 ---------------------------------------------------------------- Stress_x Stress_y Stress_z ---------------------------------------------------------------- @@ -125,30 +125,30 @@ -------------------------------------------------------------------- CLASS_NAME NAME TIME/s CALLS AVG/s PER/% -------------------------------------------------------------------- - total 13.33 35 0.38 100.00 - Driver atomic_world 13.33 1 13.33 100.00 - ESolver_KS_LCAO before_all_runners 0.55 1 0.55 4.09 - Symmetry analy_sys 0.14 3 0.05 1.07 - Relax_Driver relax_driver 12.74 1 12.74 95.60 - ESolver_KS runner 11.45 3 3.82 85.90 - ESolver_KS_LCAO before_scf 0.27 3 0.09 2.05 - HSolverLCAO solve 10.94 22 0.50 82.09 - HamiltLCAO updateHk 6.74 88 0.08 50.57 - OperatorLCAO init 6.74 440 0.02 50.57 - Veff contributeHR 6.70 22 0.30 50.25 - Gint cal_gint_vl 6.70 22 0.30 50.25 - Gint hr_gint_to_hR 1.36 22 0.06 10.24 - HSolverLCAO hamiltSolvePsiK 0.34 88 0.00 2.56 - DiagoElpa elpa_solve 0.22 88 0.00 1.62 - LCAO_domain dm2rho 3.83 22 0.17 28.75 - Gint cal_gint_rho 3.18 22 0.14 23.86 - ESolver_KS_LCAO cal_force 1.29 3 0.43 9.66 - Force_Stress_LCAO getForceStress 1.29 3 0.43 9.66 - Gint cal_gint_fvl 0.83 3 0.28 6.20 + total 12.94 35 0.37 100.00 + Driver atomic_world 12.94 1 12.94 100.00 + ESolver_KS_LCAO before_all_runners 0.48 1 0.48 3.68 + Symmetry analy_sys 0.14 3 0.05 1.09 + Relax_Driver relax_driver 12.43 1 12.43 96.06 + ESolver_KS runner 11.18 3 3.73 86.36 + ESolver_KS_LCAO before_scf 0.27 3 0.09 2.11 + HSolverLCAO solve 10.67 22 0.48 82.45 + HamiltLCAO updateHk 6.60 88 0.08 51.03 + OperatorLCAO init 6.60 440 0.02 51.02 + Veff contributeHR 6.56 22 0.30 50.69 + Gint cal_gint_vl 6.56 22 0.30 50.69 + Gint hr_gint_to_hR 1.09 22 0.05 8.44 + HSolverLCAO hamiltSolvePsiK 0.29 88 0.00 2.22 + DiagoElpa elpa_solve 0.17 88 0.00 1.31 + LCAO_domain dm2rho 3.76 22 0.17 29.02 + Gint cal_gint_rho 3.02 22 0.14 23.31 + ESolver_KS_LCAO cal_force 1.25 3 0.42 9.66 + Force_Stress_LCAO getForceStress 1.25 3 0.42 9.66 + Gint cal_gint_fvl 0.77 3 0.26 5.96 -------------------------------------------------------------------- - START Time : Fri Jun 26 12:44:09 2026 - FINISH Time : Fri Jun 26 12:44:22 2026 + START Time : Tue Jun 30 13:31:01 2026 + FINISH Time : Tue Jun 30 13:31:14 2026 TOTAL Time : 13 SEE INFORMATION IN : OUT.CaOMgO/ diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/11/INPUT b/interfaces/ATAT_interface/examples/CaO-MgO_maps/11/INPUT deleted file mode 100644 index b2e869024c5..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/11/INPUT +++ /dev/null @@ -1,9 +0,0 @@ -INPUT_PARAMETERS -suffix CaOMgO -calculation cell-relax -ecutwfc 100 -basis_type lcao -kspacing 0.5 -scf_nmax 100 -pseudo_dir /home/chenshengjun/ABACUS-pot/apns-pseudopotentials-v1 -orbital_dir /home/chenshengjun/ABACUS-pot/apns-orbitals-efficiency-v1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/11/KPT b/interfaces/ATAT_interface/examples/CaO-MgO_maps/11/KPT deleted file mode 100644 index 8f50366e679..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/11/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -3 3 3 0 0 0 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/11/STRU b/interfaces/ATAT_interface/examples/CaO-MgO_maps/11/STRU deleted file mode 100644 index 5032c593c49..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/11/STRU +++ /dev/null @@ -1,40 +0,0 @@ -ATOMIC_SPECIES -Ca 40.078 Ca.upf -Mg 24.305 Mg.PD04.PBE.UPF -O 15.999 O.upf - -NUMERICAL_ORBITAL -Ca_gga_10au_100Ry_4s2p1d.orb -Mg_gga_9au_100Ry_2s1p.orb -O_gga_6au_100Ry_2s2p1d.orb - -LATTICE_CONSTANT -1.889726 - -LATTICE_VECTORS --6.291000000 4.194000000 6.291000000 --4.194000000 6.291000000 6.291000000 --6.291000000 6.291000000 4.194000000 - -ATOMIC_POSITIONS -Direct - -Ca -0.0 -2 -1.000000000 1.000000000 1.000000000 1 1 1 -0.750000000 0.750000000 0.750000000 1 1 1 - -Mg -0.0 -2 -0.500000000 0.500000000 0.500000000 1 1 1 -0.250000000 0.250000000 0.250000000 1 1 1 - -O -0.0 -4 -0.125000000 0.125000000 0.125000000 1 1 1 -0.875000000 0.875000000 0.875000000 1 1 1 -0.625000000 0.625000000 0.625000000 1 1 1 -0.375000000 0.375000000 0.375000000 1 1 1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/11/energy b/interfaces/ATAT_interface/examples/CaO-MgO_maps/11/energy deleted file mode 100644 index c96a21aca10..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/11/energy +++ /dev/null @@ -1 +0,0 @@ --3973.5289026770151395 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/11/log.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/11/log.out deleted file mode 100644 index 69337a6ec0d..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/11/log.out +++ /dev/null @@ -1,631 +0,0 @@ - - ABACUS v3.11.0-beta.4 - - Atomic-orbital Based Ab-initio Computation at UStc - - Website: http://abacus.ustc.edu.cn/ - Documentation: https://abacus.deepmodeling.com/ - Repository: https://github.com/abacusmodeling/abacus-develop - https://github.com/deepmodeling/abacus-develop - Commit: unknown - - Fri Jun 26 13:20:19 2026 - MAKE THE DIR : OUT.CaOMgO/ - RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz (x2) - WARNING: some of potential function is set to zero cause of less than 1e-30. - WARNING: some of potential function is set to zero cause of less than 1e-30. - WARNING: some of potential function is set to zero cause of less than 1e-30. - -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - Warning: the number of valence electrons in pseudopotential > 2 for Ca: [Ar] 4s2 - Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. - If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - - UNIFORM GRID DIM : 120 * 120 * 120 - UNIFORM GRID DIM(BIG): 24 * 24 * 24 - DONE(0.2254 SEC) : SYMMETRY - DONE(0.225446 SEC) : SETUP UNITCELL - DONE(0.367038 SEC) : INIT K-POINTS - ---------------------------------------------------------------- - Cell relaxation calculations - ---------------------------------------------------------------- - SPIN KPOINTS PROCESSES THREADS/PROC THREADS/TOTAL - 1 6 24 1 24 - ---------------------------------------------------------------- - Use Systematically Improvable Atomic bases - ---------------------------------------------------------------- - TOTAL NBASE 92 - ELEMENT ORBITALS NBASE NATOM - Ca 4s2p1d-10au 15 2 - Mg 2s1p-9au 5 2 - O 2s2p1d-6au 13 4 - ---------------------------------------------------------------- - Initial plane wave basis and FFT box - ---------------------------------------------------------------- - DONE(0.410691 SEC) : INIT PLANEWAVE - START CHARGE : ATOMIC - DONE(1.08217 SEC) : CHARGE - DONE(1.14193 SEC) : POTENTIALS - - ================================================================ - RELAX STEP: 1 (CELL_CHANGE# 1 IONS_CHANGE# 1) - ================================================================ - DONE(1.75686 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.95973809e+03 0.00000000e+00 1.5521e-01 5.14 - GE2 -3.96467885e+03 -4.94076452e+00 1.3716e-01 4.96 - GE3 -3.96951686e+03 -4.83800856e+00 2.0898e-02 4.97 - GE4 -3.96953930e+03 -2.24376739e-02 1.4691e-02 5.01 - GE5 -3.96955860e+03 -1.93011206e-02 4.7315e-03 4.98 - GE6 -3.96956298e+03 -4.38055218e-03 1.1516e-03 4.98 - GE7 -3.96956298e+03 1.34682843e-06 6.3616e-04 4.98 - GE8 -3.96956303e+03 -5.61014745e-05 2.4856e-04 4.96 - GE9 -3.96956304e+03 -8.15796434e-06 7.5233e-05 4.98 - GE10 -3.96956304e+03 -5.04771317e-07 1.5733e-05 4.99 - GE11 -3.96956304e+03 -6.73448633e-08 2.6386e-06 4.96 - GE12 -3.96956304e+03 -6.27996245e-10 2.2414e-07 5.02 - GE13 -3.96956304e+03 3.86697195e-12 5.8035e-08 4.98 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 614.3921615653 9.5978220702 9.5978220702 - 9.5978220702 614.3921615653 -9.5978220702 - 9.5978220702 -9.5978220702 614.3921615653 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 614.392162 kbar - ETOT DIFF (eV) : 0.000000 - LARGEST GRAD (eV/Angstrom) : 2.037342 - DONE(73.029585 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 2 (CELL_CHANGE# 2 IONS_CHANGE# 1) - ================================================================ - DONE(73.138600 SEC) : LOCAL POTENTIAL - DONE(73.185924 SEC) : SYMMETRY - DONE(73.186216 SEC) : INIT K-POINTS - DONE(73.903945 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97244133e+03 0.00000000e+00 9.4495e-03 4.13 - GE2 -3.97247102e+03 -2.96861140e-02 5.3551e-03 4.04 - GE3 -3.97247737e+03 -6.34682344e-03 1.5448e-03 4.04 - GE4 -3.97247834e+03 -9.77243278e-04 9.1304e-04 4.03 - GE5 -3.97247834e+03 5.18246477e-06 5.3820e-04 4.02 - GE6 -3.97247827e+03 6.40753749e-05 2.8895e-04 4.02 - GE7 -3.97247830e+03 -2.43038468e-05 3.1621e-05 4.02 - GE8 -3.97247830e+03 -3.83766030e-08 1.2782e-05 4.02 - GE9 -3.97247830e+03 -4.57385442e-09 8.2642e-06 4.04 - GE10 -3.97247830e+03 -1.70958830e-08 7.0709e-07 4.05 - GE11 -3.97247830e+03 -1.39210990e-11 9.9421e-08 4.03 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 223.2018614653 1.9589347505 1.9589347505 - 1.9589347505 223.2018614653 -1.9589347505 - 1.9589347505 -1.9589347505 223.2018614653 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 223.201861 kbar - ETOT DIFF (eV) : -2.915255 - LARGEST GRAD (eV/Angstrom) : 0.964229 - DONE(124.379979 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 3 (CELL_CHANGE# 3 IONS_CHANGE# 1) - ================================================================ - DONE(124.489529 SEC) : LOCAL POTENTIAL - DONE(124.536886 SEC) : SYMMETRY - DONE(124.537215 SEC) : INIT K-POINTS - DONE(125.202687 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97325193e+03 0.00000000e+00 3.9199e-03 3.63 - GE2 -3.97325545e+03 -3.52465425e-03 2.2903e-03 3.49 - GE3 -3.97325823e+03 -2.77147408e-03 7.0398e-04 3.50 - GE4 -3.97325839e+03 -1.63423359e-04 3.0584e-04 3.50 - GE5 -3.97325839e+03 1.68580333e-06 1.5442e-04 3.51 - GE6 -3.97325839e+03 8.66499474e-07 7.0742e-05 3.50 - GE7 -3.97325839e+03 -1.68638337e-06 1.4865e-05 3.50 - GE8 -3.97325839e+03 -2.51616131e-08 3.9352e-06 3.50 - GE9 -3.97325839e+03 2.15390338e-09 3.1528e-06 3.51 - GE10 -3.97325839e+03 -2.94663263e-09 3.4909e-07 3.51 - GE11 -3.97325839e+03 5.41376073e-12 3.4038e-08 3.52 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 46.0683616092 -0.3333758816 -0.3333758816 - -0.3333758816 46.0683616092 0.3333758816 - -0.3333758816 0.3333758816 46.0683616092 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 46.068362 kbar - ETOT DIFF (eV) : -0.780091 - LARGEST GRAD (eV/Angstrom) : 0.469840 - DONE(169.359720 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 4 (CELL_CHANGE# 4 IONS_CHANGE# 1) - ================================================================ - DONE(169.469067 SEC) : LOCAL POTENTIAL - DONE(169.516372 SEC) : SYMMETRY - DONE(169.516696 SEC) : INIT K-POINTS - DONE(170.171190 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97331672e+03 0.00000000e+00 4.3148e-03 3.44 - GE2 -3.97332268e+03 -5.96332432e-03 3.0759e-03 3.38 - GE3 -3.97332444e+03 -1.75520089e-03 7.8383e-04 3.38 - GE4 -3.97332453e+03 -9.37232493e-05 4.8160e-04 3.34 - GE5 -3.97332453e+03 8.63272563e-06 2.9557e-04 3.36 - GE6 -3.97332451e+03 1.98097804e-05 1.6507e-04 3.36 - GE7 -3.97332451e+03 -7.98667836e-06 1.3938e-05 3.35 - GE8 -3.97332451e+03 1.15243498e-08 5.8219e-06 3.35 - GE9 -3.97332451e+03 5.37509101e-10 4.0916e-06 3.35 - GE10 -3.97332451e+03 -3.97292698e-09 4.7853e-07 3.35 - GE11 -3.97332451e+03 -1.46944934e-11 5.6875e-08 3.35 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 0.0294572841 -0.7791515737 -0.7791515737 - -0.7791515737 0.0294572841 0.7791515737 - -0.7791515737 0.7791515737 0.0294572841 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.029457 kbar - ETOT DIFF (eV) : -0.066125 - LARGEST GRAD (eV/Angstrom) : 0.449603 - DONE(212.436948 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 5 (CELL_CHANGE# 5 IONS_CHANGE# 1) - ================================================================ - DONE(212.546558 SEC) : LOCAL POTENTIAL - DONE(212.593934 SEC) : SYMMETRY - DONE(212.594254 SEC) : INIT K-POINTS - DONE(213.228706 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97319833e+03 0.00000000e+00 2.4262e-03 3.13 - GE2 -3.97319993e+03 -1.59590703e-03 1.7136e-03 3.03 - GE3 -3.97320052e+03 -5.92415531e-04 4.0146e-04 3.04 - GE4 -3.97320051e+03 7.02871572e-06 2.0533e-04 3.05 - GE5 -3.97320052e+03 -1.69390773e-06 1.3453e-04 3.04 - GE6 -3.97320051e+03 4.03466783e-06 7.2960e-05 3.05 - GE7 -3.97320051e+03 -1.50782208e-06 7.3859e-06 3.05 - GE8 -3.97320051e+03 1.18329342e-09 5.3276e-06 3.05 - GE9 -3.97320051e+03 -4.92497548e-09 1.1593e-06 3.07 - GE10 -3.97320051e+03 -5.48336623e-10 2.5267e-07 3.04 - GE11 -3.97320051e+03 2.32018317e-12 3.3039e-08 3.06 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -72.5440755120 -1.2411403424 -1.2411403424 - -1.2411403424 -72.5440755120 1.2411403424 - -1.2411403424 1.2411403424 -72.5440755120 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -72.544076 kbar - ETOT DIFF (eV) : 0.124000 - LARGEST GRAD (eV/Angstrom) : 0.436522 - DONE(251.764119 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 6 (CELL_CHANGE# 6 IONS_CHANGE# 1) - ================================================================ - DONE(251.873803 SEC) : LOCAL POTENTIAL - DONE(251.921157 SEC) : SYMMETRY - DONE(251.921489 SEC) : INIT K-POINTS - DONE(252.562316 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97332630e+03 0.00000000e+00 6.0655e-03 3.26 - GE2 -3.97333972e+03 -1.34217713e-02 4.6905e-03 3.16 - GE3 -3.97334289e+03 -3.17334775e-03 1.3238e-03 3.17 - GE4 -3.97334271e+03 1.81326998e-04 7.2829e-04 3.17 - GE5 -3.97334271e+03 2.74689502e-06 4.0802e-04 3.16 - GE6 -3.97334270e+03 1.45988794e-05 1.7134e-04 3.17 - GE7 -3.97334271e+03 -9.62571067e-06 1.5590e-05 3.17 - GE8 -3.97334271e+03 -7.90409067e-09 9.3761e-06 3.17 - GE9 -3.97334271e+03 -1.39009908e-08 2.7367e-06 3.17 - GE10 -3.97334271e+03 -2.96519409e-09 6.0010e-07 3.19 - GE11 -3.97334271e+03 -4.94972410e-11 6.3023e-08 3.16 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -43.8598906271 -1.2522308322 -1.2522308322 - -1.2522308322 -43.8598906271 1.2522308322 - -1.2522308322 1.2522308322 -43.8598906271 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -43.859891 kbar - ETOT DIFF (eV) : -0.142192 - LARGEST GRAD (eV/Angstrom) : 0.355257 - DONE(292.621454 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 7 (CELL_CHANGE# 7 IONS_CHANGE# 1) - ================================================================ - DONE(292.730974 SEC) : LOCAL POTENTIAL - DONE(292.778280 SEC) : SYMMETRY - DONE(292.778597 SEC) : INIT K-POINTS - DONE(293.438030 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97342949e+03 0.00000000e+00 7.9832e-04 3.51 - GE2 -3.97342962e+03 -1.38263764e-04 5.1019e-04 3.38 - GE3 -3.97342963e+03 -4.90442252e-06 2.4206e-04 3.39 - GE4 -3.97342963e+03 -1.41892194e-06 1.2176e-04 3.40 - GE5 -3.97342963e+03 1.10323704e-06 7.7178e-05 3.38 - GE6 -3.97342963e+03 -1.32692358e-06 9.3968e-06 3.39 - GE7 -3.97342963e+03 -1.47478576e-08 3.9867e-06 3.41 - GE8 -3.97342963e+03 -1.86388048e-09 1.0242e-06 3.39 - GE9 -3.97342963e+03 -4.65583423e-10 1.5234e-07 3.40 - GE10 -3.97342963e+03 6.96054951e-12 3.5944e-08 3.39 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 6.5009830082 -1.1672199324 -1.1672199324 - -1.1672199324 6.5009830082 1.1672199324 - -1.1672199324 1.1672199324 6.5009830082 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 6.500983 kbar - ETOT DIFF (eV) : -0.086924 - LARGEST GRAD (eV/Angstrom) : 0.370775 - DONE(332.975950 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 8 (CELL_CHANGE# 8 IONS_CHANGE# 1) - ================================================================ - DONE(333.085554 SEC) : LOCAL POTENTIAL - DONE(333.132946 SEC) : SYMMETRY - DONE(333.133263 SEC) : INIT K-POINTS - DONE(333.794839 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97342807e+03 0.00000000e+00 2.4395e-03 3.49 - GE2 -3.97342974e+03 -1.67938908e-03 1.7353e-03 3.38 - GE3 -3.97342985e+03 -1.05672425e-04 7.8269e-04 3.42 - GE4 -3.97342985e+03 1.77029976e-06 3.4719e-04 3.40 - GE5 -3.97342984e+03 5.62566770e-06 2.3156e-04 3.40 - GE6 -3.97342985e+03 -1.12888899e-05 2.5997e-05 3.40 - GE7 -3.97342985e+03 -1.07429121e-07 8.0605e-06 3.41 - GE8 -3.97342985e+03 -1.03139876e-08 2.7443e-06 3.41 - GE9 -3.97342985e+03 -2.83139686e-09 3.1440e-07 3.40 - GE10 -3.97342985e+03 -2.32018317e-12 5.7087e-08 3.41 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 9.9826734468 -1.1550917174 -1.1550917174 - -1.1550917174 9.9826734468 1.1550917174 - -1.1550917174 1.1550917174 9.9826734468 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 9.982673 kbar - ETOT DIFF (eV) : -0.000225 - LARGEST GRAD (eV/Angstrom) : 0.384220 - DONE(373.232887 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 9 (CELL_CHANGE# 9 IONS_CHANGE# 1) - ================================================================ - DONE(373.342485 SEC) : LOCAL POTENTIAL - DONE(373.389866 SEC) : SYMMETRY - DONE(373.390184 SEC) : INIT K-POINTS - DONE(374.052430 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97345732e+03 0.00000000e+00 1.6837e-03 3.50 - GE2 -3.97345786e+03 -5.36515235e-04 6.9317e-04 3.39 - GE3 -3.97345803e+03 -1.73770195e-04 2.7793e-04 3.39 - GE4 -3.97345807e+03 -3.76519054e-05 9.6474e-05 3.39 - GE5 -3.97345807e+03 -1.63331073e-06 4.7041e-05 3.40 - GE6 -3.97345807e+03 -1.91616968e-07 1.8369e-05 3.41 - GE7 -3.97345807e+03 -6.60308663e-08 3.8136e-06 3.40 - GE8 -3.97345807e+03 -3.60401786e-10 3.0811e-06 3.41 - GE9 -3.97345807e+03 -1.24903194e-09 6.3958e-07 3.41 - GE10 -3.97345807e+03 -1.80200893e-10 1.2026e-07 3.41 - GE11 -3.97345807e+03 -1.23743102e-11 3.4827e-08 3.40 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 8.6546734261 -0.8983098379 -0.8983098379 - -0.8983098379 8.6546734261 0.8983098379 - -0.8983098379 0.8983098379 8.6546734261 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 8.654673 kbar - ETOT DIFF (eV) : -0.028218 - LARGEST GRAD (eV/Angstrom) : 0.329812 - DONE(416.935290 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 10 (CELL_CHANGE# 10 IONS_CHANGE# 1) - ================================================================ - DONE(417.044923 SEC) : LOCAL POTENTIAL - DONE(417.092256 SEC) : SYMMETRY - DONE(417.092584 SEC) : INIT K-POINTS - DONE(417.756255 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97351133e+03 0.00000000e+00 3.4051e-03 3.52 - GE2 -3.97351309e+03 -1.76055763e-03 1.3560e-03 3.41 - GE3 -3.97351375e+03 -6.57773467e-04 5.7922e-04 3.41 - GE4 -3.97351392e+03 -1.71492979e-04 1.7489e-04 3.40 - GE5 -3.97351392e+03 -4.88045890e-06 7.3299e-05 3.40 - GE6 -3.97351392e+03 -1.22290513e-06 2.6044e-05 3.41 - GE7 -3.97351392e+03 -6.91383649e-08 6.4083e-06 3.40 - GE8 -3.97351392e+03 -1.68607711e-08 3.6289e-06 3.41 - GE9 -3.97351392e+03 -1.78422086e-09 6.1414e-07 3.40 - GE10 -3.97351392e+03 -9.28073268e-11 9.9607e-08 3.41 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 5.3591123139 0.2465926797 0.2465926797 - 0.2465926797 5.3591123139 -0.2465926797 - 0.2465926797 -0.2465926797 5.3591123139 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 5.359112 kbar - ETOT DIFF (eV) : -0.055851 - LARGEST GRAD (eV/Angstrom) : 0.163427 - DONE(457.290958 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 11 (CELL_CHANGE# 11 IONS_CHANGE# 1) - ================================================================ - DONE(457.400981 SEC) : LOCAL POTENTIAL - DONE(457.448381 SEC) : SYMMETRY - DONE(457.448727 SEC) : INIT K-POINTS - DONE(458.112436 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97348767e+03 0.00000000e+00 5.0432e-03 3.56 - GE2 -3.97349159e+03 -3.91887275e-03 1.5717e-03 3.46 - GE3 -3.97349231e+03 -7.28477343e-04 9.0460e-04 3.46 - GE4 -3.97349277e+03 -4.57691226e-04 2.5437e-04 3.46 - GE5 -3.97349278e+03 -1.21069695e-05 9.0821e-05 3.43 - GE6 -3.97349279e+03 -1.87911403e-06 3.5704e-05 3.47 - GE7 -3.97349279e+03 -2.01664134e-07 9.7701e-06 3.43 - GE8 -3.97349279e+03 -9.65196199e-09 6.6545e-06 3.46 - GE9 -3.97349279e+03 -7.64964391e-09 9.9759e-07 3.43 - GE10 -3.97349279e+03 -6.18715512e-12 4.2167e-07 3.43 - GE11 -3.97349279e+03 -4.17632971e-11 5.9923e-08 3.43 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 1.9525869723 4.2956506101 4.2956506101 - 4.2956506101 1.9525869723 -4.2956506101 - 4.2956506101 -4.2956506101 1.9525869723 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 1.952587 kbar - ETOT DIFF (eV) : 0.021139 - LARGEST GRAD (eV/Angstrom) : 0.275003 - DONE(501.484402 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 12 (CELL_CHANGE# 12 IONS_CHANGE# 1) - ================================================================ - DONE(501.594023 SEC) : LOCAL POTENTIAL - DONE(501.641332 SEC) : SYMMETRY - DONE(501.641661 SEC) : INIT K-POINTS - DONE(502.301814 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97347669e+03 0.00000000e+00 1.1343e-02 3.52 - GE2 -3.97349754e+03 -2.08536639e-02 4.8763e-03 3.41 - GE3 -3.97350717e+03 -9.62516196e-03 1.7499e-03 3.41 - GE4 -3.97350859e+03 -1.42566100e-03 5.6239e-04 3.41 - GE5 -3.97350865e+03 -5.17054908e-05 2.2876e-04 3.44 - GE6 -3.97350866e+03 -1.86260322e-05 7.8438e-05 3.45 - GE7 -3.97350866e+03 -3.12276547e-07 2.6126e-05 3.42 - GE8 -3.97350866e+03 -3.03015149e-07 9.4800e-06 3.42 - GE9 -3.97350866e+03 -8.68057864e-09 1.2050e-06 3.43 - GE10 -3.97350866e+03 -1.44624751e-10 4.0213e-07 3.42 - GE11 -3.97350866e+03 -4.40834802e-11 9.2758e-08 3.43 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 0.7375329478 1.9834857047 1.9834857047 - 1.9834857047 0.7375329478 -1.9834857047 - 1.9834857047 -1.9834857047 0.7375329478 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.737533 kbar - ETOT DIFF (eV) : -0.015879 - LARGEST GRAD (eV/Angstrom) : 0.147932 - DONE(545.417886 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 13 (CELL_CHANGE# 13 IONS_CHANGE# 1) - ================================================================ - DONE(545.527521 SEC) : LOCAL POTENTIAL - DONE(545.574889 SEC) : SYMMETRY - DONE(545.575192 SEC) : INIT K-POINTS - DONE(546.237912 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97351764e+03 0.00000000e+00 5.8879e-04 3.50 - GE2 -3.97351767e+03 -2.49301996e-05 2.5809e-04 3.39 - GE3 -3.97351768e+03 -1.09237611e-05 1.2213e-04 3.40 - GE4 -3.97351769e+03 -6.13849160e-06 3.3070e-05 3.41 - GE5 -3.97351769e+03 -5.81631251e-08 7.7314e-06 3.40 - GE6 -3.97351769e+03 -1.15398177e-08 5.2985e-06 3.40 - GE7 -3.97351769e+03 -2.63804827e-09 1.0222e-06 3.40 - GE8 -3.97351769e+03 -1.94121992e-10 5.4165e-07 3.40 - GE9 -3.97351769e+03 -4.64036634e-12 1.9868e-07 3.41 - GE10 -3.97351769e+03 -1.23743102e-11 2.2489e-08 3.40 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -0.7924260865 -1.2433737835 -1.2433737835 - -1.2433737835 -0.7924260865 1.2433737835 - -1.2433737835 1.2433737835 -0.7924260865 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.792426 kbar - ETOT DIFF (eV) : -0.009021 - LARGEST GRAD (eV/Angstrom) : 0.138795 - DONE(585.714523 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 14 (CELL_CHANGE# 14 IONS_CHANGE# 1) - ================================================================ - DONE(585.825902 SEC) : LOCAL POTENTIAL - DONE(585.873242 SEC) : SYMMETRY - DONE(585.873575 SEC) : INIT K-POINTS - DONE(586.533017 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97352476e+03 0.00000000e+00 1.4438e-03 3.50 - GE2 -3.97352472e+03 4.71291050e-05 5.2769e-04 3.41 - GE3 -3.97352472e+03 -5.64555322e-06 3.6022e-04 3.40 - GE4 -3.97352476e+03 -3.58640187e-05 7.5840e-05 3.41 - GE5 -3.97352476e+03 -1.93324622e-07 4.4493e-05 3.41 - GE6 -3.97352476e+03 -2.88645481e-07 1.1376e-05 3.40 - GE7 -3.97352476e+03 -1.82157581e-08 2.9978e-06 3.47 - GE8 -3.97352476e+03 -1.33951908e-09 1.7119e-06 3.42 - GE9 -3.97352476e+03 -7.42458615e-10 2.6281e-07 3.44 - GE10 -3.97352476e+03 -4.64036634e-12 1.1433e-08 3.40 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 0.0799647385 -1.5183865753 -1.5183865753 - -1.5183865753 0.0799647385 1.5183865753 - -1.5183865753 1.5183865753 0.0799647385 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.079965 kbar - ETOT DIFF (eV) : -0.007071 - LARGEST GRAD (eV/Angstrom) : 0.080303 - DONE(626.122247 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 15 (CELL_CHANGE# 15 IONS_CHANGE# 1) - ================================================================ - DONE(626.231688 SEC) : LOCAL POTENTIAL - DONE(626.279050 SEC) : SYMMETRY - DONE(626.279381 SEC) : INIT K-POINTS - DONE(626.940865 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97352841e+03 0.00000000e+00 4.5933e-04 3.50 - GE2 -3.97352844e+03 -3.26086401e-05 1.9476e-04 3.38 - GE3 -3.97352846e+03 -1.75861532e-05 9.4358e-05 3.40 - GE4 -3.97352846e+03 -2.51351166e-06 1.7987e-05 3.40 - GE5 -3.97352846e+03 -9.75142051e-08 1.3352e-05 3.41 - GE6 -3.97352846e+03 9.28382626e-09 6.1045e-06 3.40 - GE7 -3.97352846e+03 -8.27067961e-09 1.7149e-06 3.41 - GE8 -3.97352846e+03 -7.63340263e-10 9.3797e-07 3.40 - GE9 -3.97352846e+03 -2.37432078e-10 7.9051e-08 3.40 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 1.3860097301 -1.8206642967 -1.8206642967 - -1.8206642967 1.3860097301 1.8206642967 - -1.8206642967 1.8206642967 1.3860097301 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 1.386010 kbar - ETOT DIFF (eV) : -0.003704 - LARGEST GRAD (eV/Angstrom) : 0.017848 - DONE(662.990981 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 16 (CELL_CHANGE# 16 IONS_CHANGE# 1) - ================================================================ - DONE(663.100716 SEC) : LOCAL POTENTIAL - DONE(663.148059 SEC) : SYMMETRY - DONE(663.148387 SEC) : INIT K-POINTS - DONE(663.812227 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97352799e+03 0.00000000e+00 1.7532e-03 3.49 - GE2 -3.97352849e+03 -4.98659011e-04 6.6721e-04 3.38 - GE3 -3.97352865e+03 -1.67452271e-04 3.7132e-04 3.41 - GE4 -3.97352870e+03 -4.32809583e-05 7.9014e-05 3.40 - GE5 -3.97352870e+03 -1.35717490e-06 5.3576e-05 3.39 - GE6 -3.97352870e+03 4.69313504e-07 2.6376e-05 3.42 - GE7 -3.97352870e+03 -2.13343163e-07 6.2378e-06 3.41 - GE8 -3.97352870e+03 -2.24671070e-09 4.0290e-06 3.42 - GE9 -3.97352870e+03 -5.42458825e-09 2.2746e-07 3.41 - GE10 -3.97352870e+03 -1.23743102e-11 4.0390e-08 3.42 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 0.5690789438 -1.2358508343 -1.2358508343 - -1.2358508343 0.5690789438 1.2358508343 - -1.2358508343 1.2358508343 0.5690789438 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.569079 kbar - ETOT DIFF (eV) : -0.000237 - LARGEST GRAD (eV/Angstrom) : 0.012393 - DONE(703.298588 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 17 (CELL_CHANGE# 17 IONS_CHANGE# 1) - ================================================================ - DONE(703.408397 SEC) : LOCAL POTENTIAL - DONE(703.455762 SEC) : SYMMETRY - DONE(703.456085 SEC) : INIT K-POINTS - DONE(704.115697 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97352887e+03 0.00000000e+00 8.9866e-05 3.51 - GE2 -3.97352887e+03 -2.30030694e-07 3.9849e-05 3.39 - GE3 -3.97352887e+03 -1.31019197e-07 1.6933e-05 3.40 - GE4 -3.97352887e+03 -6.67037194e-08 7.0716e-06 3.40 - GE5 -3.97352887e+03 -2.33255748e-09 3.2649e-06 3.40 - GE6 -3.97352887e+03 -1.77184655e-09 1.3570e-06 3.42 - GE7 -3.97352887e+03 -1.69373371e-10 3.2376e-07 3.45 - GE8 -3.97352887e+03 -2.70688037e-11 1.0889e-07 3.44 - GE9 -3.97352887e+03 1.62412822e-11 3.6186e-08 3.42 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -0.9217268639 -0.1603722912 -0.1603722912 - -0.1603722912 -0.9217268639 0.1603722912 - -0.1603722912 0.1603722912 -0.9217268639 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.921727 kbar - ETOT DIFF (eV) : -0.000172 - LARGEST GRAD (eV/Angstrom) : 0.007094 - DONE(740.284934 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 18 (CELL_CHANGE# 18 IONS_CHANGE# 1) - ================================================================ - DONE(740.394816 SEC) : LOCAL POTENTIAL - DONE(740.442158 SEC) : SYMMETRY - DONE(740.442475 SEC) : INIT K-POINTS - DONE(741.104126 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97352890e+03 0.00000000e+00 1.7062e-04 3.50 - GE2 -3.97352890e+03 -2.64864145e-06 8.9056e-05 3.39 - GE3 -3.97352890e+03 -5.12585694e-07 3.6225e-05 3.40 - GE4 -3.97352890e+03 -8.86155292e-08 1.4484e-05 3.40 - GE5 -3.97352890e+03 -3.08924655e-08 3.3887e-06 3.40 - GE6 -3.97352890e+03 -6.16395329e-10 1.5642e-06 3.40 - GE7 -3.97352890e+03 -3.64268758e-10 5.0565e-07 3.41 - GE8 -3.97352890e+03 -8.89403549e-11 8.7798e-08 3.40 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -0.3155848691 0.0182097058 0.0182097058 - 0.0182097058 -0.3155848691 -0.0182097058 - 0.0182097058 -0.0182097058 -0.3155848691 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.315585 kbar - ETOT DIFF (eV) : -0.000032 - LARGEST GRAD (eV/Angstrom) : 0.004374 - - ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Geometry relaxation thresholds are reached within 17 steps. - ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - - TIME STATISTICS ------------------------------------------------------------------ - CLASS_NAME NAME TIME/s CALLS AVG/s PER/% ------------------------------------------------------------------ - total 773.73 185 4.18 100.00 - Driver atomic_world 773.73 1 773.73 100.00 - Relax_Driver relax_driver 772.58 1 772.58 99.85 - ESolver_KS runner 677.34 18 37.63 87.54 - ESolver_KS_LCAO before_scf 14.52 18 0.81 1.88 - Potential cal_veff 19.95 205 0.10 2.58 - PotXC cal_veff 17.61 205 0.09 2.28 - XC_Functional v_xc 20.40 241 0.08 2.64 - HSolverLCAO solve 631.87 187 3.38 81.67 - HamiltLCAO updateHk 320.17 1122 0.29 41.38 - OperatorLCAO init 320.16 5610 0.06 41.38 - Veff contributeHR 318.05 187 1.70 41.11 - Gint cal_gint_vl 318.04 187 1.70 41.11 - Gint hr_gint_to_hR 22.24 187 0.12 2.87 - HSolverLCAO hamiltSolvePsiK 16.09 1122 0.01 2.08 - DiagoElpa elpa_solve 12.41 1122 0.01 1.60 - LCAO_domain dm2rho 294.48 187 1.57 38.06 - Gint cal_gint_rho 281.05 187 1.50 36.32 - ESolver_KS_LCAO cal_force 95.20 18 5.29 12.30 - Force_Stress_LCAO getForceStress 95.19 18 5.29 12.30 - Stress stress_loc 7.94 18 0.44 1.03 - Stress stress_cc 11.60 18 0.64 1.50 - Gint cal_gint_fvl 62.13 18 3.45 8.03 ------------------------------------------------------------------ - - - START Time : Fri Jun 26 13:20:19 2026 - FINISH Time : Fri Jun 26 13:33:12 2026 - TOTAL Time : 773 - SEE INFORMATION IN : OUT.CaOMgO/ diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/11/str.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/11/str.out deleted file mode 100644 index 168bf4c4851..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/11/str.out +++ /dev/null @@ -1,14 +0,0 @@ -4.194000 0.000000 0.000000 -0.000000 4.194000 0.000000 -0.000000 0.000000 4.194000 --1.500000 1.000000 1.500000 --1.000000 1.500000 1.500000 --1.500000 1.500000 1.000000 --2.000000 2.000000 2.000000 Mg --0.500000 0.500000 0.500000 O --1.000000 1.000000 1.000000 Mg --3.500000 3.500000 3.500000 O --4.000000 4.000000 4.000000 Ca --2.500000 2.500000 2.500000 O --3.000000 3.000000 3.000000 Ca --1.500000 1.500000 1.500000 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/11/str_relax.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/11/str_relax.out deleted file mode 100644 index 412f571f5c8..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/11/str_relax.out +++ /dev/null @@ -1,14 +0,0 @@ --6.83593469 4.55409136 6.83593469 --4.55409136 6.83593469 6.83593469 --6.83593469 6.83593469 4.55409136 -1 0 0 -0 1 0 -0 0 1 -0.9963448546 0.9963448546 0.9963448546 Ca -0.7536551454 0.7536551454 0.7536551454 Ca -0.5034907439 0.5034907439 0.5034907439 Mg -0.2465092561 0.2465092561 0.2465092561 Mg -0.1321265529 0.1321265529 0.1321265529 O -0.875 0.875 0.875 O -0.6178734471 0.6178734471 0.6178734471 O -0.375 0.375 0.375 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/18/INPUT b/interfaces/ATAT_interface/examples/CaO-MgO_maps/18/INPUT deleted file mode 100644 index b2e869024c5..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/18/INPUT +++ /dev/null @@ -1,9 +0,0 @@ -INPUT_PARAMETERS -suffix CaOMgO -calculation cell-relax -ecutwfc 100 -basis_type lcao -kspacing 0.5 -scf_nmax 100 -pseudo_dir /home/chenshengjun/ABACUS-pot/apns-pseudopotentials-v1 -orbital_dir /home/chenshengjun/ABACUS-pot/apns-orbitals-efficiency-v1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/18/KPT b/interfaces/ATAT_interface/examples/CaO-MgO_maps/18/KPT deleted file mode 100644 index dc57e654271..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/18/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -2 2 3 0 0 0 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/18/STRU b/interfaces/ATAT_interface/examples/CaO-MgO_maps/18/STRU deleted file mode 100644 index accb3ba566a..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/18/STRU +++ /dev/null @@ -1,40 +0,0 @@ -ATOMIC_SPECIES -Ca 40.078 Ca.upf -Mg 24.305 Mg.PD04.PBE.UPF -O 15.999 O.upf - -NUMERICAL_ORBITAL -Ca_gga_10au_100Ry_4s2p1d.orb -Mg_gga_9au_100Ry_2s1p.orb -O_gga_6au_100Ry_2s2p1d.orb - -LATTICE_CONSTANT -1.889726 - -LATTICE_VECTORS --4.194000000 -2.097000000 2.097000000 --4.194000000 2.097000000 -2.097000000 -4.194000000 -2.097000000 -2.097000000 - -ATOMIC_POSITIONS -Direct - -Ca -0.0 -3 -0.250000000 0.750000000 0.500000000 1 1 1 -0.750000000 0.250000000 0.500000000 1 1 1 -0.500000000 0.500000000 1.000000000 1 1 1 - -Mg -0.0 -1 -1.000000000 1.000000000 1.000000000 1 1 1 - -O -0.0 -4 -0.750000000 0.750000000 1.000000000 1 1 1 -1.000000000 0.500000000 0.500000000 1 1 1 -0.500000000 1.000000000 0.500000000 1 1 1 -0.250000000 0.250000000 1.000000000 1 1 1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/18/energy b/interfaces/ATAT_interface/examples/CaO-MgO_maps/18/energy deleted file mode 100644 index a6efa8155b8..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/18/energy +++ /dev/null @@ -1 +0,0 @@ --5000.4191590628970516 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/18/log.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/18/log.out deleted file mode 100644 index 81201e4b8be..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/18/log.out +++ /dev/null @@ -1,700 +0,0 @@ - - ABACUS v3.11.0-beta.4 - - Atomic-orbital Based Ab-initio Computation at UStc - - Website: http://abacus.ustc.edu.cn/ - Documentation: https://abacus.deepmodeling.com/ - Repository: https://github.com/abacusmodeling/abacus-develop - https://github.com/deepmodeling/abacus-develop - Commit: unknown - - Fri Jun 26 13:39:11 2026 - MAKE THE DIR : OUT.CaOMgO/ - RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz (x2) - WARNING: some of potential function is set to zero cause of less than 1e-30. - WARNING: some of potential function is set to zero cause of less than 1e-30. - WARNING: some of potential function is set to zero cause of less than 1e-30. - -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - Warning: the number of valence electrons in pseudopotential > 2 for Ca: [Ar] 4s2 - Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. - If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - - UNIFORM GRID DIM : 64 * 64 * 64 - UNIFORM GRID DIM(BIG): 16 * 16 * 16 - DONE(0.213805 SEC) : SYMMETRY - DONE(0.213901 SEC) : SETUP UNITCELL - DONE(0.352419 SEC) : INIT K-POINTS - ---------------------------------------------------------------- - Cell relaxation calculations - ---------------------------------------------------------------- - SPIN KPOINTS PROCESSES THREADS/PROC THREADS/TOTAL - 1 6 24 1 24 - ---------------------------------------------------------------- - Use Systematically Improvable Atomic bases - ---------------------------------------------------------------- - TOTAL NBASE 102 - ELEMENT ORBITALS NBASE NATOM - Ca 4s2p1d-10au 15 3 - Mg 2s1p-9au 5 1 - O 2s2p1d-6au 13 4 - ---------------------------------------------------------------- - Initial plane wave basis and FFT box - ---------------------------------------------------------------- - DONE(0.367136 SEC) : INIT PLANEWAVE - START CHARGE : ATOMIC - DONE(1.03867 SEC) : CHARGE - DONE(1.07011 SEC) : POTENTIALS - - ================================================================ - RELAX STEP: 1 (CELL_CHANGE# 1 IONS_CHANGE# 1) - ================================================================ - DONE(1.30759 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -4.98333441e+03 0.00000000e+00 1.3415e-01 2.02 - GE2 -4.98797592e+03 -4.64151412e+00 1.3016e-01 1.80 - GE3 -4.99401561e+03 -6.03968277e+00 1.6549e-02 1.82 - GE4 -4.99400541e+03 1.01985359e-02 7.2787e-03 1.81 - GE5 -4.99402160e+03 -1.61862977e-02 3.2761e-03 1.81 - GE6 -4.99402585e+03 -4.25032993e-03 6.0824e-04 1.80 - GE7 -4.99402592e+03 -7.46413475e-05 7.7319e-05 1.81 - GE8 -4.99402592e+03 -9.94089440e-07 3.7154e-05 1.81 - GE9 -4.99402592e+03 -3.04921566e-07 2.9505e-06 1.80 - GE10 -4.99402592e+03 -2.49806388e-09 2.4546e-07 1.81 - GE11 -4.99402592e+03 -6.18715512e-12 2.6850e-08 1.82 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 869.3777128998 -0.0000000000 -0.0000000000 - -0.0000000000 880.6883154922 0.0000000000 - 0.0000000000 0.0000000000 880.6883154922 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 876.918115 kbar - ETOT DIFF (eV) : 0.000000 - LARGEST GRAD (eV/Angstrom) : 2.104182 - DONE(23.737711 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 2 (CELL_CHANGE# 2 IONS_CHANGE# 1) - ================================================================ - DONE(23.799385 SEC) : LOCAL POTENTIAL - DONE(23.846215 SEC) : SYMMETRY - DONE(23.846511 SEC) : INIT K-POINTS - DONE(24.145034 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -4.99722040e+03 0.00000000e+00 4.4066e-03 1.71 - GE2 -4.99722286e+03 -2.45140871e-03 1.6328e-03 1.57 - GE3 -4.99722443e+03 -1.57499762e-03 9.3409e-04 1.55 - GE4 -4.99722481e+03 -3.84256430e-04 9.7411e-05 1.56 - GE5 -4.99722482e+03 -8.88811902e-07 5.9732e-05 1.56 - GE6 -4.99722482e+03 -2.23616238e-06 8.1666e-06 1.55 - GE7 -4.99722482e+03 -1.17153782e-08 1.1588e-06 1.56 - GE8 -4.99722482e+03 -7.42458615e-11 6.6154e-08 1.58 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 509.7092498264 0.0000000000 0.0000000000 - 0.0000000000 523.5190504479 -0.0000000000 - -0.0000000000 -0.0000000000 523.5190504479 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 518.915784 kbar - ETOT DIFF (eV) : -3.198896 - LARGEST GRAD (eV/Angstrom) : 1.481406 - DONE(39.247579 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 3 (CELL_CHANGE# 3 IONS_CHANGE# 1) - ================================================================ - DONE(39.309051 SEC) : LOCAL POTENTIAL - DONE(39.356078 SEC) : SYMMETRY - DONE(39.356396 SEC) : INIT K-POINTS - DONE(39.617039 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -5.00003813e+03 0.00000000e+00 3.2201e-03 1.33 - GE2 -5.00004019e+03 -2.05402964e-03 2.0875e-03 1.19 - GE3 -5.00004188e+03 -1.69749217e-03 4.2921e-04 1.18 - GE4 -5.00004189e+03 -3.11707947e-06 1.0279e-04 1.19 - GE5 -5.00004189e+03 -1.78283339e-06 4.9312e-05 1.18 - GE6 -5.00004189e+03 -1.47514539e-06 1.1135e-05 1.20 - GE7 -5.00004189e+03 -2.13518723e-08 1.2026e-06 1.20 - GE8 -5.00004189e+03 -2.62954093e-11 1.0119e-07 1.19 - GE9 -5.00004189e+03 -3.09357756e-12 8.2188e-09 1.20 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 113.0370197000 0.0000000000 0.0000000000 - 0.0000000000 126.9177501694 0.0000000000 - -0.0000000000 0.0000000000 126.9177501694 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 122.290840 kbar - ETOT DIFF (eV) : -2.817072 - LARGEST GRAD (eV/Angstrom) : 0.725710 - DONE(52.582690 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 4 (CELL_CHANGE# 4 IONS_CHANGE# 1) - ================================================================ - DONE(52.644122 SEC) : LOCAL POTENTIAL - DONE(52.691151 SEC) : SYMMETRY - DONE(52.691470 SEC) : INIT K-POINTS - DONE(52.951147 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -5.00034287e+03 0.00000000e+00 4.2909e-03 1.21 - GE2 -5.00034500e+03 -2.12565164e-03 1.4051e-03 1.06 - GE3 -5.00034619e+03 -1.18926356e-03 9.9410e-04 1.06 - GE4 -5.00034666e+03 -4.67846367e-04 1.3437e-04 1.06 - GE5 -5.00034666e+03 -4.96667690e-07 8.4601e-05 1.09 - GE6 -5.00034666e+03 -4.62857285e-06 1.4286e-05 1.16 - GE7 -5.00034666e+03 -2.63897634e-08 2.0475e-06 1.08 - GE8 -5.00034666e+03 -1.67826583e-10 1.5602e-07 1.10 - GE9 -5.00034666e+03 7.73394390e-13 1.5650e-08 1.09 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 20.0705460819 -0.0000000000 -0.0000000000 - -0.0000000000 32.8766484039 0.0000000000 - 0.0000000000 0.0000000000 32.8766484039 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 28.607948 kbar - ETOT DIFF (eV) : -0.304772 - LARGEST GRAD (eV/Angstrom) : 0.534551 - DONE(64.868703 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 5 (CELL_CHANGE# 5 IONS_CHANGE# 1) - ================================================================ - DONE(64.930068 SEC) : LOCAL POTENTIAL - DONE(64.977100 SEC) : SYMMETRY - DONE(64.977426 SEC) : INIT K-POINTS - DONE(65.212127 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -5.00002046e+03 0.00000000e+00 3.5571e-03 1.01 - GE2 -5.00002394e+03 -3.48170494e-03 3.6582e-03 0.87 - GE3 -5.00002710e+03 -3.15990998e-03 6.4946e-04 0.87 - GE4 -5.00002717e+03 -6.13092517e-05 8.7290e-05 0.88 - GE5 -5.00002717e+03 -6.72750258e-07 5.2058e-05 0.87 - GE6 -5.00002717e+03 -1.52197752e-06 1.4891e-05 0.88 - GE7 -5.00002717e+03 -2.95127299e-08 1.5677e-06 0.88 - GE8 -5.00002717e+03 -7.50192559e-11 1.3987e-07 0.88 - GE9 -5.00002717e+03 -3.09357756e-12 1.1705e-08 0.89 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -100.4479323282 -0.0000000000 -0.0000000000 - 0.0000000000 -89.9205946984 0.0000000000 - -0.0000000000 0.0000000000 -89.9205946984 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -93.429707 kbar - ETOT DIFF (eV) : 0.319494 - LARGEST GRAD (eV/Angstrom) : 0.274822 - DONE(75.033105 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 6 (CELL_CHANGE# 6 IONS_CHANGE# 1) - ================================================================ - DONE(75.094572 SEC) : LOCAL POTENTIAL - DONE(75.141638 SEC) : SYMMETRY - DONE(75.141967 SEC) : INIT K-POINTS - DONE(75.385729 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -5.00018092e+03 0.00000000e+00 6.9815e-03 1.05 - GE2 -5.00019437e+03 -1.34491249e-02 6.3650e-03 0.91 - GE3 -5.00020395e+03 -9.58357122e-03 1.2931e-03 0.91 - GE4 -5.00020417e+03 -2.15110283e-04 2.0416e-04 0.91 - GE5 -5.00020417e+03 -3.93773599e-06 1.1799e-04 0.92 - GE6 -5.00020418e+03 -7.62921161e-06 2.8285e-05 0.91 - GE7 -5.00020418e+03 -1.03516519e-07 3.3330e-06 0.92 - GE8 -5.00020418e+03 -1.75560527e-10 3.1432e-07 0.91 - GE9 -5.00020418e+03 -1.23743102e-11 2.8004e-08 0.93 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -77.5827659107 0.0000000000 0.0000000000 - -0.0000000000 -67.0712873429 -0.0000000000 - 0.0000000000 -0.0000000000 -67.0712873429 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -70.575114 kbar - ETOT DIFF (eV) : -0.177012 - LARGEST GRAD (eV/Angstrom) : 0.293789 - DONE(85.597439 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 7 (CELL_CHANGE# 7 IONS_CHANGE# 1) - ================================================================ - DONE(85.658955 SEC) : LOCAL POTENTIAL - DONE(85.705984 SEC) : SYMMETRY - DONE(85.706304 SEC) : INIT K-POINTS - DONE(85.963137 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -5.00038876e+03 0.00000000e+00 1.0185e-03 1.15 - GE2 -5.00038895e+03 -1.99587433e-04 7.9773e-04 1.00 - GE3 -5.00038915e+03 -1.92646318e-04 1.5748e-04 1.00 - GE4 -5.00038915e+03 -1.07402516e-06 2.8066e-05 1.00 - GE5 -5.00038915e+03 -1.48524979e-07 2.1185e-05 1.00 - GE6 -5.00038915e+03 -2.21694275e-07 3.0432e-06 1.00 - GE7 -5.00038915e+03 -5.49110017e-10 3.5377e-07 1.00 - GE8 -5.00038915e+03 -7.73394390e-13 5.4517e-08 1.02 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -19.6602466575 -0.0000000000 -0.0000000000 - -0.0000000000 -10.7803534340 0.0000000000 - 0.0000000000 0.0000000000 -10.7803534340 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -13.740318 kbar - ETOT DIFF (eV) : -0.184969 - LARGEST GRAD (eV/Angstrom) : 0.334925 - DONE(96.058749 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 8 (CELL_CHANGE# 8 IONS_CHANGE# 1) - ================================================================ - DONE(96.120287 SEC) : LOCAL POTENTIAL - DONE(96.167830 SEC) : SYMMETRY - DONE(96.168149 SEC) : INIT K-POINTS - DONE(96.429603 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -5.00039442e+03 0.00000000e+00 1.7776e-03 1.17 - GE2 -5.00039523e+03 -8.15192986e-04 1.6331e-03 1.03 - GE3 -5.00039591e+03 -6.79404546e-04 3.0719e-04 1.03 - GE4 -5.00039593e+03 -1.38788524e-05 3.3090e-05 1.05 - GE5 -5.00039593e+03 -3.27594396e-08 2.3265e-05 1.04 - GE6 -5.00039593e+03 -2.75646268e-07 4.8094e-06 1.02 - GE7 -5.00039593e+03 -1.89945662e-09 5.0226e-07 1.04 - GE8 -5.00039593e+03 -3.86697195e-12 7.9163e-08 1.04 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -2.4544417920 0.0000000000 0.0000000000 - 0.0000000000 5.6485090374 0.0000000000 - -0.0000000000 0.0000000000 5.6485090374 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 2.947525 kbar - ETOT DIFF (eV) : -0.006778 - LARGEST GRAD (eV/Angstrom) : 0.345720 - DONE(106.802003 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 9 (CELL_CHANGE# 9 IONS_CHANGE# 1) - ================================================================ - DONE(106.863475 SEC) : LOCAL POTENTIAL - DONE(106.910573 SEC) : SYMMETRY - DONE(106.910904 SEC) : INIT K-POINTS - DONE(107.169701 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -5.00040012e+03 0.00000000e+00 7.9280e-04 1.18 - GE2 -5.00040027e+03 -1.43265835e-04 5.3176e-04 1.03 - GE3 -5.00040036e+03 -9.71788984e-05 1.0864e-04 1.03 - GE4 -5.00040036e+03 4.28460492e-08 3.4712e-05 1.03 - GE5 -5.00040037e+03 -2.06630099e-07 1.2644e-05 1.03 - GE6 -5.00040037e+03 -9.92442883e-08 3.4232e-06 1.03 - GE7 -5.00040037e+03 -2.05181532e-09 3.1971e-07 1.03 - GE8 -5.00040037e+03 -1.54678878e-12 3.6034e-08 1.04 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -1.5180029340 0.0000000000 0.0000000000 - -0.0000000000 5.1027756929 0.0000000000 - 0.0000000000 0.0000000000 5.1027756929 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 2.895849 kbar - ETOT DIFF (eV) : -0.004438 - LARGEST GRAD (eV/Angstrom) : 0.314323 - DONE(117.511669 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 10 (CELL_CHANGE# 10 IONS_CHANGE# 1) - ================================================================ - DONE(117.573285 SEC) : LOCAL POTENTIAL - DONE(117.620332 SEC) : SYMMETRY - DONE(117.620660 SEC) : INIT K-POINTS - DONE(117.879868 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -5.00041039e+03 0.00000000e+00 1.0981e-03 1.18 - GE2 -5.00041070e+03 -3.07451670e-04 3.9755e-04 1.03 - GE3 -5.00041073e+03 -3.17830988e-05 2.5677e-04 1.03 - GE4 -5.00041075e+03 -2.52114731e-05 7.6920e-05 1.03 - GE5 -5.00041076e+03 -1.52377256e-06 7.0659e-06 1.03 - GE6 -5.00041076e+03 -9.46634734e-09 6.6372e-06 1.03 - GE7 -5.00041076e+03 -1.81987434e-08 4.3976e-07 1.04 - GE8 -5.00041076e+03 -2.47486205e-11 5.1609e-08 1.05 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 1.7081318264 -0.0000000000 0.0000000000 - 0.0000000000 3.4699889382 0.0000000000 - 0.0000000000 0.0000000000 3.4699889382 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 2.882703 kbar - ETOT DIFF (eV) : -0.010391 - LARGEST GRAD (eV/Angstrom) : 0.216405 - DONE(128.281838 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 11 (CELL_CHANGE# 11 IONS_CHANGE# 1) - ================================================================ - DONE(128.343374 SEC) : LOCAL POTENTIAL - DONE(128.391469 SEC) : SYMMETRY - DONE(128.391806 SEC) : INIT K-POINTS - DONE(128.651421 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -5.00041205e+03 0.00000000e+00 1.3262e-03 1.18 - GE2 -5.00041247e+03 -4.22350595e-04 4.4981e-04 1.02 - GE3 -5.00041250e+03 -3.56971086e-05 3.0065e-04 1.02 - GE4 -5.00041254e+03 -3.50392879e-05 9.2182e-05 1.03 - GE5 -5.00041254e+03 -2.31745386e-06 6.6735e-06 1.03 - GE6 -5.00041254e+03 -1.04330903e-09 7.7245e-07 1.04 - GE7 -5.00041254e+03 -5.33642129e-11 1.4070e-07 1.04 - GE8 -5.00041254e+03 7.73394390e-13 9.4119e-08 1.05 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -0.8387193941 -0.0000000000 0.0000000000 - -0.0000000000 1.1616461606 -0.0000000000 - 0.0000000000 -0.0000000000 1.1616461606 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.494858 kbar - ETOT DIFF (eV) : -0.001785 - LARGEST GRAD (eV/Angstrom) : 0.192889 - DONE(139.023710 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 12 (CELL_CHANGE# 12 IONS_CHANGE# 1) - ================================================================ - DONE(139.085100 SEC) : LOCAL POTENTIAL - DONE(139.133098 SEC) : SYMMETRY - DONE(139.133430 SEC) : INIT K-POINTS - DONE(139.392886 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -5.00041483e+03 0.00000000e+00 7.2718e-04 1.17 - GE2 -5.00041497e+03 -1.32763862e-04 3.3966e-04 1.02 - GE3 -5.00041501e+03 -4.03153651e-05 1.7457e-04 1.02 - GE4 -5.00041502e+03 -1.00313491e-05 4.5234e-05 1.02 - GE5 -5.00041502e+03 -4.25436520e-07 3.5509e-06 1.02 - GE6 -5.00041502e+03 1.14462370e-10 1.6644e-06 1.02 - GE7 -5.00041502e+03 -1.49651815e-09 3.3307e-07 1.02 - GE8 -5.00041502e+03 -1.23743102e-11 2.8876e-08 1.03 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -8.1987172018 0.0000000000 0.0000000000 - 0.0000000000 -5.6401055174 -0.0000000000 - 0.0000000000 -0.0000000000 -5.6401055174 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -6.492976 kbar - ETOT DIFF (eV) : -0.002476 - LARGEST GRAD (eV/Angstrom) : 0.123565 - DONE(149.633848 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 13 (CELL_CHANGE# 13 IONS_CHANGE# 1) - ================================================================ - DONE(149.695285 SEC) : LOCAL POTENTIAL - DONE(149.743365 SEC) : SYMMETRY - DONE(149.743701 SEC) : INIT K-POINTS - DONE(150.001057 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -5.00041645e+03 0.00000000e+00 8.2772e-04 1.17 - GE2 -5.00041661e+03 -1.53999719e-04 4.4723e-04 1.02 - GE3 -5.00041669e+03 -7.75659183e-05 1.6270e-04 1.02 - GE4 -5.00041669e+03 -7.03348215e-06 4.5021e-05 1.02 - GE5 -5.00041669e+03 -3.92701829e-07 4.7852e-06 1.02 - GE6 -5.00041669e+03 -1.09203288e-09 3.7998e-06 1.02 - GE7 -5.00041669e+03 -6.93580089e-09 3.1785e-07 1.02 - GE8 -5.00041669e+03 3.09357756e-12 3.5634e-08 1.03 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -5.6205458396 0.0000000000 0.0000000000 - 0.0000000000 -3.7036211021 -0.0000000000 - 0.0000000000 -0.0000000000 -3.7036211021 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -4.342596 kbar - ETOT DIFF (eV) : -0.001677 - LARGEST GRAD (eV/Angstrom) : 0.102241 - DONE(160.272689 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 14 (CELL_CHANGE# 14 IONS_CHANGE# 1) - ================================================================ - DONE(160.334140 SEC) : LOCAL POTENTIAL - DONE(160.381282 SEC) : SYMMETRY - DONE(160.381607 SEC) : INIT K-POINTS - DONE(160.638008 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -5.00041832e+03 0.00000000e+00 1.8841e-04 1.18 - GE2 -5.00041833e+03 -1.04524314e-05 5.2864e-05 1.02 - GE3 -5.00041833e+03 7.14693756e-09 2.5947e-05 1.02 - GE4 -5.00041833e+03 -2.61408077e-07 2.0196e-05 1.02 - GE5 -5.00041833e+03 -1.40496372e-07 1.3885e-06 1.03 - GE6 -5.00041833e+03 -4.35421042e-10 1.2006e-06 1.05 - GE7 -5.00041833e+03 -6.27222851e-10 8.0220e-08 1.06 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -1.4491996180 -0.0000000000 -0.0000000000 - 0.0000000000 -0.6332668628 -0.0000000000 - -0.0000000000 -0.0000000000 -0.6332668628 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.905244 kbar - ETOT DIFF (eV) : -0.001640 - LARGEST GRAD (eV/Angstrom) : 0.067737 - DONE(169.976175 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 15 (CELL_CHANGE# 15 IONS_CHANGE# 1) - ================================================================ - DONE(170.038077 SEC) : LOCAL POTENTIAL - DONE(170.085450 SEC) : SYMMETRY - DONE(170.085774 SEC) : INIT K-POINTS - DONE(170.343868 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -5.00041838e+03 0.00000000e+00 4.5464e-04 1.17 - GE2 -5.00041844e+03 -5.97895704e-05 1.2598e-04 1.03 - GE3 -5.00041844e+03 8.95080264e-08 6.0085e-05 1.04 - GE4 -5.00041844e+03 -1.83426644e-06 4.3014e-05 1.03 - GE5 -5.00041845e+03 -8.54848287e-07 4.2948e-06 1.03 - GE6 -5.00041845e+03 -9.31089506e-09 2.8678e-06 1.03 - GE7 -5.00041845e+03 -3.39365458e-09 1.9257e-07 1.03 - GE8 -5.00041845e+03 7.73394390e-13 2.7618e-08 1.04 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -1.2346871649 0.0000000000 0.0000000000 - -0.0000000000 -0.5592149967 0.0000000000 - -0.0000000000 0.0000000000 -0.5592149967 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.784372 kbar - ETOT DIFF (eV) : -0.000112 - LARGEST GRAD (eV/Angstrom) : 0.063341 - DONE(180.711778 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 16 (CELL_CHANGE# 16 IONS_CHANGE# 1) - ================================================================ - DONE(180.773297 SEC) : LOCAL POTENTIAL - DONE(180.820391 SEC) : SYMMETRY - DONE(180.820726 SEC) : INIT K-POINTS - DONE(181.082956 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -5.00041872e+03 0.00000000e+00 1.2790e-04 1.18 - GE2 -5.00041872e+03 -4.69254339e-06 4.4792e-05 1.02 - GE3 -5.00041872e+03 -3.14137333e-07 2.8997e-05 1.02 - GE4 -5.00041872e+03 -3.35143498e-07 1.0257e-05 1.02 - GE5 -5.00041872e+03 -2.88476108e-08 7.9400e-07 1.03 - GE6 -5.00041872e+03 -2.55220149e-11 6.8120e-07 1.03 - GE7 -5.00041872e+03 -2.14230246e-10 5.4019e-08 1.04 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -0.5841142657 -0.0000000000 -0.0000000000 - 0.0000000000 -0.3370630795 0.0000000000 - -0.0000000000 0.0000000000 -0.3370630795 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.419413 kbar - ETOT DIFF (eV) : -0.000279 - LARGEST GRAD (eV/Angstrom) : 0.050152 - DONE(190.365850 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 17 (CELL_CHANGE# 17 IONS_CHANGE# 1) - ================================================================ - DONE(190.427291 SEC) : LOCAL POTENTIAL - DONE(190.474462 SEC) : SYMMETRY - DONE(190.474785 SEC) : INIT K-POINTS - DONE(190.732752 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -5.00041880e+03 0.00000000e+00 1.2494e-04 1.18 - GE2 -5.00041880e+03 -4.23682075e-06 4.4690e-05 1.02 - GE3 -5.00041881e+03 -3.70936191e-07 2.9129e-05 1.02 - GE4 -5.00041881e+03 -3.28631518e-07 9.3108e-06 1.02 - GE5 -5.00041881e+03 -2.29899216e-08 6.7563e-07 1.03 - GE6 -5.00041881e+03 1.00541271e-11 4.0506e-07 1.04 - GE7 -5.00041881e+03 -8.04330166e-11 5.2498e-08 1.05 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -0.3453867206 0.0000000000 -0.0000000000 - 0.0000000000 -0.1630000549 -0.0000000000 - -0.0000000000 -0.0000000000 -0.1630000549 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.223796 kbar - ETOT DIFF (eV) : -0.000081 - LARGEST GRAD (eV/Angstrom) : 0.045356 - DONE(200.047221 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 18 (CELL_CHANGE# 18 IONS_CHANGE# 1) - ================================================================ - DONE(200.108396 SEC) : LOCAL POTENTIAL - DONE(200.155741 SEC) : SYMMETRY - DONE(200.156022 SEC) : INIT K-POINTS - DONE(200.414947 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -5.00041896e+03 0.00000000e+00 1.3508e-04 1.18 - GE2 -5.00041897e+03 -5.64922220e-06 4.5849e-05 1.03 - GE3 -5.00041897e+03 -2.65807145e-07 2.9065e-05 1.03 - GE4 -5.00041897e+03 -3.66868136e-07 1.1612e-05 1.03 - GE5 -5.00041897e+03 -4.10827100e-08 1.3703e-06 1.03 - GE6 -5.00041897e+03 -9.11058592e-10 9.0923e-07 1.03 - GE7 -5.00041897e+03 -3.31786193e-10 5.8073e-08 1.04 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 0.3796152096 0.0000000000 0.0000000000 - -0.0000000000 0.3593417368 -0.0000000000 - 0.0000000000 -0.0000000000 0.3593417368 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.366100 kbar - ETOT DIFF (eV) : -0.000164 - LARGEST GRAD (eV/Angstrom) : 0.030825 - DONE(209.725316 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 19 (CELL_CHANGE# 19 IONS_CHANGE# 1) - ================================================================ - DONE(209.786623 SEC) : LOCAL POTENTIAL - DONE(209.834160 SEC) : SYMMETRY - DONE(209.834442 SEC) : INIT K-POINTS - DONE(210.099006 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -5.00041901e+03 0.00000000e+00 1.4125e-04 1.18 - GE2 -5.00041902e+03 -6.02478020e-06 4.0674e-05 1.03 - GE3 -5.00041902e+03 -2.41995105e-08 2.0946e-05 1.03 - GE4 -5.00041902e+03 -2.41050017e-07 1.2925e-05 1.03 - GE5 -5.00041902e+03 -7.72999959e-08 1.5084e-06 1.03 - GE6 -5.00041902e+03 -1.24903194e-09 8.8480e-07 1.03 - GE7 -5.00041902e+03 -3.15544911e-10 6.0131e-08 1.05 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -0.0008812679 -0.0000000000 -0.0000000000 - 0.0000000000 -0.0008134414 -0.0000000000 - -0.0000000000 -0.0000000000 -0.0008134414 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.000836 kbar - ETOT DIFF (eV) : -0.000049 - LARGEST GRAD (eV/Angstrom) : 0.026239 - DONE(219.419981 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 20 (CELL_CHANGE# 20 IONS_CHANGE# 1) - ================================================================ - DONE(219.481461 SEC) : LOCAL POTENTIAL - DONE(219.528623 SEC) : SYMMETRY - DONE(219.528949 SEC) : INIT K-POINTS - DONE(219.787268 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -5.00041909e+03 0.00000000e+00 1.2163e-04 1.17 - GE2 -5.00041910e+03 -3.86796808e-06 5.5162e-05 1.02 - GE3 -5.00041910e+03 -1.01769808e-06 2.9718e-05 1.02 - GE4 -5.00041910e+03 -3.02197671e-07 7.7929e-06 1.02 - GE5 -5.00041910e+03 -1.29984395e-08 7.5123e-07 1.02 - GE6 -5.00041910e+03 -3.71229307e-11 6.3374e-07 1.02 - GE7 -5.00041910e+03 -1.97215570e-10 5.0048e-08 1.03 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -1.0383811367 -0.0000000000 0.0000000000 - 0.0000000000 -0.9871651538 0.0000000000 - -0.0000000000 0.0000000000 -0.9871651538 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -1.004237 kbar - ETOT DIFF (eV) : -0.000078 - LARGEST GRAD (eV/Angstrom) : 0.013710 - DONE(229.054228 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 21 (CELL_CHANGE# 21 IONS_CHANGE# 1) - ================================================================ - DONE(229.115758 SEC) : LOCAL POTENTIAL - DONE(229.162927 SEC) : SYMMETRY - DONE(229.163246 SEC) : INIT K-POINTS - DONE(229.421292 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -5.00041912e+03 0.00000000e+00 1.4544e-04 1.18 - GE2 -5.00041913e+03 -5.01594367e-06 7.4093e-05 1.02 - GE3 -5.00041913e+03 -2.08255001e-06 3.1308e-05 1.02 - GE4 -5.00041913e+03 -2.89896060e-07 8.3835e-06 1.02 - GE5 -5.00041913e+03 -1.39705963e-08 6.7124e-07 1.02 - GE6 -5.00041913e+03 -2.70688037e-11 8.0185e-08 1.04 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -0.6598717275 0.0000000000 0.0000000000 - 0.0000000000 -0.6496233563 0.0000000000 - 0.0000000000 0.0000000000 -0.6496233563 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.653039 kbar - ETOT DIFF (eV) : -0.000035 - LARGEST GRAD (eV/Angstrom) : 0.009934 - DONE(237.668579 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 22 (CELL_CHANGE# 22 IONS_CHANGE# 1) - ================================================================ - DONE(237.729797 SEC) : LOCAL POTENTIAL - DONE(237.777776 SEC) : SYMMETRY - DONE(237.778070 SEC) : INIT K-POINTS - DONE(238.034454 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -5.00041916e+03 0.00000000e+00 6.2293e-05 1.17 - GE2 -5.00041916e+03 -1.19301576e-06 1.7944e-05 1.02 - GE3 -5.00041916e+03 -3.63186006e-09 8.9359e-06 1.02 - GE4 -5.00041916e+03 -4.65892781e-08 5.6056e-06 1.02 - GE5 -5.00041916e+03 -1.58066345e-08 6.7735e-07 1.02 - GE6 -5.00041916e+03 -2.52899966e-10 3.8851e-07 1.02 - GE7 -5.00041916e+03 -6.41917344e-11 2.6578e-08 1.04 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 0.1677713722 -0.0000000000 -0.0000000000 - -0.0000000000 0.0854969839 -0.0000000000 - 0.0000000000 -0.0000000000 0.0854969839 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.112922 kbar - ETOT DIFF (eV) : -0.000027 - LARGEST GRAD (eV/Angstrom) : 0.001639 - - ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Geometry relaxation thresholds are reached within 21 steps. - ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - - TIME STATISTICS ------------------------------------------------------------------- - CLASS_NAME NAME TIME/s CALLS AVG/s PER/% ------------------------------------------------------------------- - total 247.31 225 1.10 100.00 - Driver atomic_world 247.31 1 247.31 100.00 - Charge atomic_rho 2.74 44 0.06 1.11 - Relax_Driver relax_driver 246.24 1 246.24 99.57 - ESolver_KS runner 204.08 22 9.28 82.52 - ESolver_KS_LCAO before_scf 7.95 22 0.36 3.21 - Potential cal_veff 2.77 196 0.01 1.12 - XC_Functional v_xc 2.97 240 0.01 1.20 - HSolverLCAO solve 188.83 174 1.09 76.35 - HamiltLCAO updateHk 94.42 1044 0.09 38.18 - OperatorLCAO init 94.41 5220 0.02 38.18 - Veff contributeHR 91.34 174 0.52 36.93 - Gint cal_gint_vl 91.33 174 0.52 36.93 - Gint hr_gint_to_hR 8.11 174 0.05 3.28 - HSolverLCAO hamiltSolvePsiK 14.26 1044 0.01 5.77 - DiagoElpa elpa_solve 12.22 1044 0.01 4.94 - LCAO_domain dm2rho 78.92 174 0.45 31.91 - Gint cal_gint_rho 75.28 174 0.43 30.44 - Gint dm_2d_to_gint 4.38 196 0.02 1.77 - ESolver_KS_LCAO cal_force 42.10 22 1.91 17.02 - Force_Stress_LCAO getForceStress 42.10 22 1.91 17.02 - Stress stress_loc 5.42 22 0.25 2.19 - Stress stress_cc 7.18 22 0.33 2.90 - Nonlocal cal_force_stress 2.98 22 0.14 1.21 - Gint cal_gint_fvl 20.06 22 0.91 8.11 ------------------------------------------------------------------- - - - START Time : Fri Jun 26 13:39:11 2026 - FINISH Time : Fri Jun 26 13:43:19 2026 - TOTAL Time : 248 - SEE INFORMATION IN : OUT.CaOMgO/ diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/18/str.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/18/str.out deleted file mode 100644 index fc294dd7d10..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/18/str.out +++ /dev/null @@ -1,14 +0,0 @@ -4.194000 0.000000 0.000000 -0.000000 4.194000 0.000000 -0.000000 0.000000 4.194000 --1.000000 -0.500000 0.500000 --1.000000 0.500000 -0.500000 -1.000000 -0.500000 -0.500000 --1.000000 -0.500000 -0.500000 Mg --0.500000 -0.500000 -0.500000 O --0.500000 -0.000000 -0.500000 Ca --1.000000 -0.500000 0.000000 O --0.500000 -0.500000 -0.000000 Ca --1.000000 0.000000 -0.500000 O -0.000000 -0.500000 -0.500000 Ca -0.500000 -0.500000 -0.500000 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/18/str_relax.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/18/str_relax.out deleted file mode 100644 index b41e2734db0..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/18/str_relax.out +++ /dev/null @@ -1,14 +0,0 @@ --4.67849407 -2.36729534 2.36729534 --4.67849407 2.36729534 -2.36729534 -4.67849407 -2.36729534 -2.36729534 -1 0 0 -0 1 0 -0 0 1 -0.25 0.75 0.5 Ca -0.75 0.25 0.5 Ca -0.5 0.5 0 Ca -0 0 0 Mg -0.7654605933999999 0.7654605933999999 0 O -0 0.5 0.5 O -0.5 0 0.5 O -0.2345394066 0.2345394066 0 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/19/INPUT b/interfaces/ATAT_interface/examples/CaO-MgO_maps/19/INPUT deleted file mode 100644 index b2e869024c5..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/19/INPUT +++ /dev/null @@ -1,9 +0,0 @@ -INPUT_PARAMETERS -suffix CaOMgO -calculation cell-relax -ecutwfc 100 -basis_type lcao -kspacing 0.5 -scf_nmax 100 -pseudo_dir /home/chenshengjun/ABACUS-pot/apns-pseudopotentials-v1 -orbital_dir /home/chenshengjun/ABACUS-pot/apns-orbitals-efficiency-v1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/19/KPT b/interfaces/ATAT_interface/examples/CaO-MgO_maps/19/KPT deleted file mode 100644 index dc57e654271..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/19/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -2 2 3 0 0 0 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/19/STRU b/interfaces/ATAT_interface/examples/CaO-MgO_maps/19/STRU deleted file mode 100644 index fd730cd1c6c..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/19/STRU +++ /dev/null @@ -1,40 +0,0 @@ -ATOMIC_SPECIES -Ca 40.078 Ca.upf -Mg 24.305 Mg.PD04.PBE.UPF -O 15.999 O.upf - -NUMERICAL_ORBITAL -Ca_gga_10au_100Ry_4s2p1d.orb -Mg_gga_9au_100Ry_2s1p.orb -O_gga_6au_100Ry_2s2p1d.orb - -LATTICE_CONSTANT -1.889726 - -LATTICE_VECTORS --4.194000000 -2.097000000 2.097000000 --4.194000000 2.097000000 -2.097000000 -4.194000000 -2.097000000 -2.097000000 - -ATOMIC_POSITIONS -Direct - -Ca -0.0 -2 -0.750000000 0.250000000 0.500000000 1 1 1 -0.500000000 0.500000000 1.000000000 1 1 1 - -Mg -0.0 -2 -1.000000000 1.000000000 1.000000000 1 1 1 -0.250000000 0.750000000 0.500000000 1 1 1 - -O -0.0 -4 -0.750000000 0.750000000 1.000000000 1 1 1 -1.000000000 0.500000000 0.500000000 1 1 1 -0.500000000 1.000000000 0.500000000 1 1 1 -0.250000000 0.250000000 1.000000000 1 1 1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/19/energy b/interfaces/ATAT_interface/examples/CaO-MgO_maps/19/energy deleted file mode 100644 index 11c64dc2eee..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/19/energy +++ /dev/null @@ -1 +0,0 @@ --3973.5314200611824162 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/19/log.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/19/log.out deleted file mode 100644 index ac7b534baf1..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/19/log.out +++ /dev/null @@ -1,477 +0,0 @@ - - ABACUS v3.11.0-beta.4 - - Atomic-orbital Based Ab-initio Computation at UStc - - Website: http://abacus.ustc.edu.cn/ - Documentation: https://abacus.deepmodeling.com/ - Repository: https://github.com/abacusmodeling/abacus-develop - https://github.com/deepmodeling/abacus-develop - Commit: unknown - - Fri Jun 26 13:10:36 2026 - MAKE THE DIR : OUT.CaOMgO/ - RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz (x2) - WARNING: some of potential function is set to zero cause of less than 1e-30. - WARNING: some of potential function is set to zero cause of less than 1e-30. - WARNING: some of potential function is set to zero cause of less than 1e-30. - -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - Warning: the number of valence electrons in pseudopotential > 2 for Ca: [Ar] 4s2 - Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. - If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - - UNIFORM GRID DIM : 64 * 64 * 64 - UNIFORM GRID DIM(BIG): 16 * 16 * 16 - DONE(0.206257 SEC) : SYMMETRY - DONE(0.206319 SEC) : SETUP UNITCELL - DONE(0.355421 SEC) : INIT K-POINTS - ---------------------------------------------------------------- - Cell relaxation calculations - ---------------------------------------------------------------- - SPIN KPOINTS PROCESSES THREADS/PROC THREADS/TOTAL - 1 6 24 1 24 - ---------------------------------------------------------------- - Use Systematically Improvable Atomic bases - ---------------------------------------------------------------- - TOTAL NBASE 92 - ELEMENT ORBITALS NBASE NATOM - Ca 4s2p1d-10au 15 2 - Mg 2s1p-9au 5 2 - O 2s2p1d-6au 13 4 - ---------------------------------------------------------------- - Initial plane wave basis and FFT box - ---------------------------------------------------------------- - DONE(0.363826 SEC) : INIT PLANEWAVE - START CHARGE : ATOMIC - DONE(1.0235 SEC) : CHARGE - DONE(1.05498 SEC) : POTENTIALS - - ================================================================ - RELAX STEP: 1 (CELL_CHANGE# 1 IONS_CHANGE# 1) - ================================================================ - DONE(1.29033 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.95994392e+03 0.00000000e+00 1.5538e-01 1.53 - GE2 -3.96530623e+03 -5.36230666e+00 1.3434e-01 1.46 - GE3 -3.96972029e+03 -4.41406140e+00 1.9132e-02 1.44 - GE4 -3.96969990e+03 2.03887936e-02 6.6776e-03 1.45 - GE5 -3.96970921e+03 -9.30675015e-03 8.3524e-04 1.42 - GE6 -3.96970933e+03 -1.21821664e-04 9.0026e-05 1.45 - GE7 -3.96970933e+03 -3.85721171e-07 4.0483e-05 1.42 - GE8 -3.96970933e+03 -3.14661695e-07 2.0440e-06 1.44 - GE9 -3.96970933e+03 -8.63108140e-10 2.7285e-07 1.45 - GE10 -3.96970933e+03 -1.16009159e-11 1.3928e-08 1.44 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 597.6408674902 0.0000000000 0.0000000000 - 0.0000000000 619.1628797529 -0.0000000000 - -0.0000000000 -0.0000000000 619.1628797529 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 611.988876 kbar - ETOT DIFF (eV) : 0.000000 - LARGEST GRAD (eV/Angstrom) : 2.222861 - DONE(17.667143 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 2 (CELL_CHANGE# 2 IONS_CHANGE# 1) - ================================================================ - DONE(17.728412 SEC) : LOCAL POTENTIAL - DONE(17.775621 SEC) : SYMMETRY - DONE(17.775930 SEC) : INIT K-POINTS - DONE(18.070381 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97255581e+03 0.00000000e+00 8.3976e-03 1.27 - GE2 -3.97256749e+03 -1.16849729e-02 1.5964e-03 1.15 - GE3 -3.97256757e+03 -7.19838058e-05 3.8886e-04 1.15 - GE4 -3.97256757e+03 -4.70277927e-08 1.1486e-04 1.14 - GE5 -3.97256757e+03 -4.46067589e-06 3.4352e-05 1.15 - GE6 -3.97256757e+03 -1.92084871e-07 3.6988e-06 1.14 - GE7 -3.97256757e+03 -2.08043091e-10 3.2490e-07 1.16 - GE8 -3.97256757e+03 -8.50733829e-12 1.6514e-08 1.15 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 201.9792786686 0.0000000000 0.0000000000 - 0.0000000000 236.9163455828 -0.0000000000 - -0.0000000000 -0.0000000000 236.9163455828 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 225.270657 kbar - ETOT DIFF (eV) : -2.858239 - LARGEST GRAD (eV/Angstrom) : 1.191070 - DONE(29.378149 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 3 (CELL_CHANGE# 3 IONS_CHANGE# 1) - ================================================================ - DONE(29.439688 SEC) : LOCAL POTENTIAL - DONE(29.486933 SEC) : SYMMETRY - DONE(29.487242 SEC) : INIT K-POINTS - DONE(29.756391 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97335011e+03 0.00000000e+00 3.3524e-03 1.08 - GE2 -3.97335131e+03 -1.20227583e-03 1.7647e-03 0.96 - GE3 -3.97335244e+03 -1.12709683e-03 7.4240e-04 0.95 - GE4 -3.97335258e+03 -1.38354396e-04 7.3412e-05 0.96 - GE5 -3.97335258e+03 -1.08985964e-07 7.7346e-06 0.97 - GE6 -3.97335258e+03 -2.71074734e-09 1.3374e-06 0.97 - GE7 -3.97335258e+03 -6.96054951e-11 1.1184e-07 0.96 - GE8 -3.97335258e+03 7.73394390e-12 6.7185e-09 0.97 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 24.5027967499 0.0000000000 0.0000000000 - 0.0000000000 60.0683473573 0.0000000000 - -0.0000000000 0.0000000000 60.0683473573 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 48.213164 kbar - ETOT DIFF (eV) : -0.785006 - LARGEST GRAD (eV/Angstrom) : 0.704384 - DONE(39.429837 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 4 (CELL_CHANGE# 4 IONS_CHANGE# 1) - ================================================================ - DONE(39.491271 SEC) : LOCAL POTENTIAL - DONE(39.538382 SEC) : SYMMETRY - DONE(39.538694 SEC) : INIT K-POINTS - DONE(39.799610 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97341954e+03 0.00000000e+00 3.8572e-03 1.04 - GE2 -3.97342163e+03 -2.09662233e-03 1.0866e-03 0.92 - GE3 -3.97342186e+03 -2.25389697e-04 8.0172e-04 0.91 - GE4 -3.97342205e+03 -1.96050599e-04 2.1109e-04 0.91 - GE5 -3.97342206e+03 -9.17397564e-06 1.4063e-05 0.92 - GE6 -3.97342206e+03 -3.49728943e-09 2.1595e-06 0.94 - GE7 -3.97342206e+03 -4.02165083e-11 2.1597e-07 0.92 - GE8 -3.97342206e+03 -5.41376073e-12 1.0614e-08 0.92 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -21.8805420091 -0.0000000000 0.0000000000 - -0.0000000000 12.6532380238 0.0000000000 - 0.0000000000 0.0000000000 12.6532380238 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 1.141978 kbar - ETOT DIFF (eV) : -0.069487 - LARGEST GRAD (eV/Angstrom) : 0.573699 - DONE(49.084862 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 5 (CELL_CHANGE# 5 IONS_CHANGE# 1) - ================================================================ - DONE(49.146376 SEC) : LOCAL POTENTIAL - DONE(49.194077 SEC) : SYMMETRY - DONE(49.194404 SEC) : INIT K-POINTS - DONE(49.454133 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97328963e+03 0.00000000e+00 2.4456e-03 0.95 - GE2 -3.97329060e+03 -9.69742811e-04 1.6501e-03 0.83 - GE3 -3.97329121e+03 -6.13221228e-04 3.4585e-04 0.83 - GE4 -3.97329121e+03 -6.72791248e-08 7.0052e-05 0.83 - GE5 -3.97329122e+03 -5.93320334e-07 9.2216e-06 0.83 - GE6 -3.97329122e+03 -1.13998333e-09 1.3003e-06 0.83 - GE7 -3.97329122e+03 -1.00541271e-11 1.6090e-07 0.83 - GE8 -3.97329122e+03 -6.18715512e-12 8.0215e-09 0.85 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -94.3201090017 -0.0000000000 -0.0000000000 - 0.0000000000 -62.6445313192 -0.0000000000 - -0.0000000000 -0.0000000000 -62.6445313192 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -73.203057 kbar - ETOT DIFF (eV) : 0.130848 - LARGEST GRAD (eV/Angstrom) : 0.366425 - DONE(57.963391 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 6 (CELL_CHANGE# 6 IONS_CHANGE# 1) - ================================================================ - DONE(58.024866 SEC) : LOCAL POTENTIAL - DONE(58.072150 SEC) : SYMMETRY - DONE(58.072460 SEC) : INIT K-POINTS - DONE(58.329596 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97341282e+03 0.00000000e+00 5.0466e-03 1.00 - GE2 -3.97341720e+03 -4.38516782e-03 3.5803e-03 0.87 - GE3 -3.97342003e+03 -2.82300988e-03 7.1862e-04 0.87 - GE4 -3.97342003e+03 -3.72747171e-06 1.4085e-04 0.87 - GE5 -3.97342003e+03 -2.17094203e-06 2.0300e-05 0.87 - GE6 -3.97342003e+03 -9.46325376e-09 3.2780e-06 0.87 - GE7 -3.97342003e+03 -7.65660446e-11 3.6668e-07 0.87 - GE8 -3.97342003e+03 -8.50733829e-12 2.1235e-08 0.88 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -63.3660416263 0.0000000000 0.0000000000 - 0.0000000000 -33.5635112235 0.0000000000 - -0.0000000000 0.0000000000 -33.5635112235 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -43.497688 kbar - ETOT DIFF (eV) : -0.128816 - LARGEST GRAD (eV/Angstrom) : 0.369271 - DONE(67.177695 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 7 (CELL_CHANGE# 7 IONS_CHANGE# 1) - ================================================================ - DONE(67.239174 SEC) : LOCAL POTENTIAL - DONE(67.286447 SEC) : SYMMETRY - DONE(67.286764 SEC) : INIT K-POINTS - DONE(67.546762 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97349138e+03 0.00000000e+00 4.6888e-04 1.04 - GE2 -3.97349139e+03 -8.99722331e-06 1.1149e-04 0.93 - GE3 -3.97349139e+03 -4.58182039e-08 5.8686e-05 0.92 - GE4 -3.97349139e+03 -1.14653708e-06 2.2185e-05 0.92 - GE5 -3.97349139e+03 -1.23053235e-07 2.4842e-06 0.93 - GE6 -3.97349139e+03 -1.37664201e-10 1.8735e-07 0.92 - GE7 -3.97349139e+03 0.00000000e+00 4.6235e-08 0.94 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -13.2412056441 -0.0000000000 -0.0000000000 - 0.0000000000 10.3830504334 0.0000000000 - 0.0000000000 0.0000000000 10.3830504334 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 2.508298 kbar - ETOT DIFF (eV) : -0.071357 - LARGEST GRAD (eV/Angstrom) : 0.364982 - DONE(75.952789 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 8 (CELL_CHANGE# 8 IONS_CHANGE# 1) - ================================================================ - DONE(76.014159 SEC) : LOCAL POTENTIAL - DONE(76.061412 SEC) : SYMMETRY - DONE(76.061743 SEC) : INIT K-POINTS - DONE(76.322595 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97349159e+03 0.00000000e+00 1.7532e-03 1.07 - GE2 -3.97349170e+03 -1.04983493e-04 7.8414e-04 0.93 - GE3 -3.97349188e+03 -1.82500314e-04 3.9842e-04 0.93 - GE4 -3.97349191e+03 -3.47817383e-05 3.8778e-05 0.93 - GE5 -3.97349191e+03 -1.80835850e-07 8.6622e-06 0.93 - GE6 -3.97349191e+03 -8.33719153e-10 7.5303e-07 0.93 - GE7 -3.97349191e+03 -3.86697195e-12 1.4619e-07 0.93 - GE8 -3.97349191e+03 7.73394390e-13 9.0516e-09 0.94 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -7.5931926550 0.0000000000 0.0000000000 - -0.0000000000 15.1372650570 0.0000000000 - -0.0000000000 0.0000000000 15.1372650570 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 7.560446 kbar - ETOT DIFF (eV) : -0.000527 - LARGEST GRAD (eV/Angstrom) : 0.363885 - DONE(85.718723 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 9 (CELL_CHANGE# 9 IONS_CHANGE# 1) - ================================================================ - DONE(85.780185 SEC) : LOCAL POTENTIAL - DONE(85.827471 SEC) : SYMMETRY - DONE(85.827792 SEC) : INIT K-POINTS - DONE(86.089913 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97350650e+03 0.00000000e+00 1.4599e-03 1.05 - GE2 -3.97350679e+03 -2.86525780e-04 5.1385e-04 0.93 - GE3 -3.97350687e+03 -8.27154952e-05 2.9318e-04 0.93 - GE4 -3.97350689e+03 -2.04728624e-05 5.2674e-05 0.92 - GE5 -3.97350689e+03 -5.08442620e-07 6.0012e-06 0.92 - GE6 -3.97350689e+03 -7.10749445e-10 6.7871e-07 0.92 - GE7 -3.97350689e+03 -3.71229307e-11 5.3301e-08 0.95 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -4.5146601142 -0.0000000000 -0.0000000000 - -0.0000000000 12.2730707914 0.0000000000 - -0.0000000000 0.0000000000 12.2730707914 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 6.677160 kbar - ETOT DIFF (eV) : -0.014980 - LARGEST GRAD (eV/Angstrom) : 0.294783 - DONE(94.517237 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 10 (CELL_CHANGE# 10 IONS_CHANGE# 1) - ================================================================ - DONE(94.578775 SEC) : LOCAL POTENTIAL - DONE(94.626410 SEC) : SYMMETRY - DONE(94.626738 SEC) : INIT K-POINTS - DONE(94.886440 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97352813e+03 0.00000000e+00 3.1154e-03 1.06 - GE2 -3.97352941e+03 -1.28729682e-03 1.0792e-03 0.92 - GE3 -3.97352977e+03 -3.55015120e-04 6.5708e-04 0.93 - GE4 -3.97352988e+03 -1.05328705e-04 1.1044e-04 0.93 - GE5 -3.97352988e+03 -2.27708113e-06 1.3534e-05 0.93 - GE6 -3.97352988e+03 -3.90486828e-09 1.4653e-06 0.93 - GE7 -3.97352988e+03 -1.94895386e-10 1.4455e-07 0.93 - GE8 -3.97352988e+03 7.73394390e-13 1.1319e-08 0.93 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 7.8710572045 0.0000000000 0.0000000000 - 0.0000000000 4.1954757297 0.0000000000 - 0.0000000000 0.0000000000 4.1954757297 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 5.420670 kbar - ETOT DIFF (eV) : -0.022983 - LARGEST GRAD (eV/Angstrom) : 0.062427 - DONE(104.259815 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 11 (CELL_CHANGE# 11 IONS_CHANGE# 1) - ================================================================ - DONE(104.321253 SEC) : LOCAL POTENTIAL - DONE(104.368868 SEC) : SYMMETRY - DONE(104.369193 SEC) : INIT K-POINTS - DONE(104.629761 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97352732e+03 0.00000000e+00 4.4976e-03 1.04 - GE2 -3.97352991e+03 -2.58808694e-03 1.5670e-03 0.92 - GE3 -3.97353066e+03 -7.52767276e-04 9.7608e-04 0.92 - GE4 -3.97353089e+03 -2.29442188e-04 1.5221e-04 0.92 - GE5 -3.97353089e+03 -4.15325239e-06 2.0674e-05 0.92 - GE6 -3.97353089e+03 -1.05405921e-08 2.2302e-06 0.93 - GE7 -3.97353089e+03 -4.79504522e-10 2.3347e-07 0.92 - GE8 -3.97353089e+03 1.54678878e-12 1.7112e-08 0.94 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 0.0762050887 0.0000000000 0.0000000000 - 0.0000000000 -0.1860345650 0.0000000000 - -0.0000000000 0.0000000000 -0.1860345650 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.098621 kbar - ETOT DIFF (eV) : -0.001016 - LARGEST GRAD (eV/Angstrom) : 0.051014 - DONE(113.959493 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 12 (CELL_CHANGE# 12 IONS_CHANGE# 1) - ================================================================ - DONE(114.021144 SEC) : LOCAL POTENTIAL - DONE(114.068731 SEC) : SYMMETRY - DONE(114.069044 SEC) : INIT K-POINTS - DONE(114.328367 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97353089e+03 0.00000000e+00 2.9936e-04 1.04 - GE2 -3.97353089e+03 -6.47439844e-06 1.1520e-04 0.92 - GE3 -3.97353090e+03 -3.70503941e-06 7.0269e-05 0.92 - GE4 -3.97353090e+03 -1.26393138e-06 1.1512e-05 0.92 - GE5 -3.97353090e+03 -1.23070249e-08 1.8798e-06 0.92 - GE6 -3.97353090e+03 -2.86155924e-11 1.1747e-07 0.92 - GE7 -3.97353090e+03 7.73394390e-13 2.6497e-08 0.93 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -0.9936877148 0.0000000000 0.0000000000 - 0.0000000000 -0.7927044686 0.0000000000 - 0.0000000000 0.0000000000 -0.7927044686 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.859699 kbar - ETOT DIFF (eV) : -0.000006 - LARGEST GRAD (eV/Angstrom) : 0.049462 - DONE(122.692114 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 13 (CELL_CHANGE# 13 IONS_CHANGE# 1) - ================================================================ - DONE(122.753559 SEC) : LOCAL POTENTIAL - DONE(122.800872 SEC) : SYMMETRY - DONE(122.801182 SEC) : INIT K-POINTS - DONE(123.060820 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97353115e+03 0.00000000e+00 2.9302e-04 1.04 - GE2 -3.97353116e+03 -1.19938373e-05 8.6670e-05 0.92 - GE3 -3.97353116e+03 -1.07548533e-06 5.2855e-05 0.93 - GE4 -3.97353116e+03 -8.45741569e-07 1.5152e-05 0.92 - GE5 -3.97353116e+03 -5.10270151e-08 1.2135e-06 0.92 - GE6 -3.97353116e+03 -4.79504522e-11 1.4078e-07 0.92 - GE7 -3.97353116e+03 -2.32018317e-12 1.5850e-08 0.93 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -0.6497506908 0.0000000000 0.0000000000 - -0.0000000000 -0.3821226375 -0.0000000000 - 0.0000000000 -0.0000000000 -0.3821226375 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.471332 kbar - ETOT DIFF (eV) : -0.000263 - LARGEST GRAD (eV/Angstrom) : 0.031554 - DONE(131.461585 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 14 (CELL_CHANGE# 14 IONS_CHANGE# 1) - ================================================================ - DONE(131.523029 SEC) : LOCAL POTENTIAL - DONE(131.570311 SEC) : SYMMETRY - DONE(131.570652 SEC) : INIT K-POINTS - DONE(131.830577 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97353141e+03 0.00000000e+00 2.3599e-04 1.05 - GE2 -3.97353142e+03 -7.85525700e-06 7.3096e-05 0.92 - GE3 -3.97353142e+03 -9.79019850e-07 4.3453e-05 0.93 - GE4 -3.97353142e+03 -5.60816115e-07 1.1792e-05 0.93 - GE5 -3.97353142e+03 -2.74013632e-08 9.6573e-07 0.92 - GE6 -3.97353142e+03 -2.39752261e-11 1.0874e-07 0.93 - GE7 -3.97353142e+03 -7.73394390e-13 1.1071e-08 0.93 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -0.0134213151 0.0000000000 -0.0000000000 - 0.0000000000 0.3261524971 -0.0000000000 - 0.0000000000 -0.0000000000 0.3261524971 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.212961 kbar - ETOT DIFF (eV) : -0.000258 - LARGEST GRAD (eV/Angstrom) : 0.000625 - - ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Geometry relaxation thresholds are reached within 13 steps. - ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - - TIME STATISTICS ------------------------------------------------------------------- - CLASS_NAME NAME TIME/s CALLS AVG/s PER/% ------------------------------------------------------------------- - total 140.24 145 0.97 100.00 - Driver atomic_world 140.24 1 140.24 100.00 - Charge atomic_rho 1.71 28 0.06 1.22 - Relax_Driver relax_driver 139.19 1 139.19 99.25 - ESolver_KS runner 114.70 14 8.19 81.78 - ESolver_KS_LCAO before_scf 5.06 14 0.36 3.61 - Potential cal_veff 1.71 123 0.01 1.22 - PotXC cal_veff 1.52 123 0.01 1.08 - XC_Functional v_xc 1.84 151 0.01 1.31 - Symmetry_rho begin 1.61 123 0.01 1.15 - HSolverLCAO solve 105.01 109 0.96 74.88 - HamiltLCAO updateHk 52.42 654 0.08 37.38 - OperatorLCAO init 52.42 3270 0.02 37.38 - Veff contributeHR 50.87 109 0.47 36.28 - Gint cal_gint_vl 50.87 109 0.47 36.27 - Gint hr_gint_to_hR 3.58 109 0.03 2.55 - HSolverLCAO hamiltSolvePsiK 7.85 654 0.01 5.60 - DiagoElpa elpa_solve 6.64 654 0.01 4.73 - LCAO_domain dm2rho 44.07 109 0.40 31.42 - Gint cal_gint_rho 42.92 109 0.39 30.60 - Gint dm_2d_to_gint 2.09 123 0.02 1.49 - ESolver_KS_LCAO cal_force 24.45 14 1.75 17.44 - Force_Stress_LCAO getForceStress 24.45 14 1.75 17.43 - Stress stress_loc 3.40 14 0.24 2.43 - Stress stress_cc 4.52 14 0.32 3.22 - Nonlocal cal_force_stress 1.48 14 0.11 1.05 - Gint cal_gint_fvl 11.46 14 0.82 8.17 ------------------------------------------------------------------- - - - START Time : Fri Jun 26 13:10:36 2026 - FINISH Time : Fri Jun 26 13:12:57 2026 - TOTAL Time : 141 - SEE INFORMATION IN : OUT.CaOMgO/ diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/19/str.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/19/str.out deleted file mode 100644 index d7bd8799c5c..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/19/str.out +++ /dev/null @@ -1,14 +0,0 @@ -4.194000 0.000000 0.000000 -0.000000 4.194000 0.000000 -0.000000 0.000000 4.194000 --1.000000 -0.500000 0.500000 --1.000000 0.500000 -0.500000 -1.000000 -0.500000 -0.500000 --1.000000 -0.500000 -0.500000 Mg --0.500000 -0.500000 -0.500000 O --0.500000 -0.000000 -0.500000 Mg --1.000000 -0.500000 0.000000 O --0.500000 -0.500000 -0.000000 Ca --1.000000 0.000000 -0.500000 O -0.000000 -0.500000 -0.500000 Ca -0.500000 -0.500000 -0.500000 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/19/str_relax.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/19/str_relax.out deleted file mode 100644 index d9ba734be73..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/19/str_relax.out +++ /dev/null @@ -1,14 +0,0 @@ --4.4922529 -2.31395022 2.31395022 --4.4922529 2.31395022 -2.31395022 -4.4922529 -2.31395022 -2.31395022 -1 0 0 -0 1 0 -0 0 1 -0.75 0.25 0.5 Ca -0.5 0.5 0 Ca -0 0 0 Mg -0.25 0.75 0.5 Mg -0.7647934962 0.7647934962 0 O -0.0147934962 0.5147934962 0.5 O -0.4852065038 0.9852065038 0.5 O -0.2352065038 0.2352065038 0 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/2/2.vasp b/interfaces/ATAT_interface/examples/CaO-MgO_maps/2/2.vasp deleted file mode 100644 index 622941415b3..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/2/2.vasp +++ /dev/null @@ -1,12 +0,0 @@ -title -1 --4.555024 2.271805 2.271805 --2.271805 2.271805 4.555024 --2.271805 4.555024 2.271805 -Ca Mg O -1 1 2 -Direct -0.500000 0.500000 0.500000 -0.000000 0.000000 0.000000 -0.257097 0.257097 0.257097 -0.742903 0.742903 0.742903 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/2/INPUT b/interfaces/ATAT_interface/examples/CaO-MgO_maps/2/INPUT index b2e869024c5..d97a6af3930 100644 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/2/INPUT +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/2/INPUT @@ -5,5 +5,5 @@ ecutwfc 100 basis_type lcao kspacing 0.5 scf_nmax 100 -pseudo_dir /home/chenshengjun/ABACUS-pot/apns-pseudopotentials-v1 -orbital_dir /home/chenshengjun/ABACUS-pot/apns-orbitals-efficiency-v1 +pseudo_dir ../../../../../tests/PP_ORB/PP +orbital_dir ../../../../../tests/PP_ORB/ORB diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/2/log.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/2/log.out index 6d3401b8eaa..327ec6b8805 100644 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/2/log.out +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/2/log.out @@ -9,7 +9,7 @@ https://github.com/deepmodeling/abacus-develop Commit: unknown - Fri Jun 26 12:45:40 2026 + Tue Jun 30 13:32:29 2026 MAKE THE DIR : OUT.CaOMgO/ RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz (x2) WARNING: some of potential function is set to zero cause of less than 1e-30. @@ -24,9 +24,9 @@ UNIFORM GRID DIM : 64 * 64 * 64 UNIFORM GRID DIM(BIG): 16 * 16 * 16 - DONE(0.215534 SEC) : SYMMETRY - DONE(0.215628 SEC) : SETUP UNITCELL - DONE(0.35784 SEC) : INIT K-POINTS + DONE(0.220122 SEC) : SYMMETRY + DONE(0.220224 SEC) : SETUP UNITCELL + DONE(0.358992 SEC) : INIT K-POINTS ---------------------------------------------------------------- Cell relaxation calculations ---------------------------------------------------------------- @@ -43,26 +43,26 @@ ---------------------------------------------------------------- Initial plane wave basis and FFT box ---------------------------------------------------------------- - DONE(0.365841 SEC) : INIT PLANEWAVE + DONE(0.365376 SEC) : INIT PLANEWAVE START CHARGE : ATOMIC - DONE(1.04442 SEC) : CHARGE - DONE(1.06694 SEC) : POTENTIALS + DONE(1.0041 SEC) : CHARGE + DONE(1.02721 SEC) : POTENTIALS ================================================================ RELAX STEP: 1 (CELL_CHANGE# 1 IONS_CHANGE# 1) ================================================================ - DONE(1.23326 SEC) : INIT SCF + DONE(1.19183 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -1.97991006e+03 0.00000000e+00 1.5477e-01 1.58 - GE2 -1.98279076e+03 -2.88069382e+00 1.3165e-01 1.52 - GE3 -1.98489200e+03 -2.10124336e+00 1.9032e-02 1.50 - GE4 -1.98488394e+03 8.06318782e-03 7.1435e-03 1.55 - GE5 -1.98489035e+03 -6.41602874e-03 9.1846e-04 1.54 - GE6 -1.98489041e+03 -5.66948765e-05 1.2663e-04 1.55 - GE7 -1.98489041e+03 -1.40500355e-06 6.3210e-05 1.58 - GE8 -1.98489041e+03 -3.81853039e-07 1.8052e-06 1.55 - GE9 -1.98489041e+03 -3.10904545e-10 1.2471e-07 1.56 - GE10 -1.98489041e+03 -2.32018317e-12 2.0635e-08 1.55 + GE1 -1.97991006e+03 0.00000000e+00 1.5477e-01 1.54 + GE2 -1.98279076e+03 -2.88069382e+00 1.3165e-01 1.44 + GE3 -1.98489200e+03 -2.10124336e+00 1.9032e-02 1.41 + GE4 -1.98488394e+03 8.06318782e-03 7.1435e-03 1.41 + GE5 -1.98489035e+03 -6.41602874e-03 9.1846e-04 1.52 + GE6 -1.98489041e+03 -5.66948765e-05 1.2663e-04 1.56 + GE7 -1.98489041e+03 -1.40500355e-06 6.3210e-05 1.40 + GE8 -1.98489041e+03 -3.81853039e-07 1.8052e-06 1.52 + GE9 -1.98489041e+03 -3.10904545e-10 1.2471e-07 1.41 + GE10 -1.98489041e+03 -2.32018317e-12 2.0635e-08 1.41 ---------------------------------------------------------------- Stress_x Stress_y Stress_z ---------------------------------------------------------------- @@ -73,25 +73,25 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 608.828200 kbar ETOT DIFF (eV) : 0.000000 LARGEST GRAD (eV/Angstrom) : 2.066704 - DONE(18.423108 SEC) : SETUP UNITCELL + DONE(17.451610 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 2 (CELL_CHANGE# 2 IONS_CHANGE# 1) ================================================================ - DONE(18.478119 SEC) : LOCAL POTENTIAL - DONE(18.527458 SEC) : SYMMETRY - DONE(18.527791 SEC) : INIT K-POINTS - DONE(18.722903 SEC) : INIT SCF + DONE(17.505193 SEC) : LOCAL POTENTIAL + DONE(17.556315 SEC) : SYMMETRY + DONE(17.556652 SEC) : INIT K-POINTS + DONE(17.807038 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -1.98528818e+03 0.00000000e+00 4.8843e-02 0.73 - GE2 -1.98564632e+03 -3.58138439e-01 4.0154e-02 0.66 - GE3 -1.98582226e+03 -1.75944828e-01 5.5069e-03 0.68 - GE4 -1.98582176e+03 5.03875311e-04 2.5428e-03 0.67 - GE5 -1.98582217e+03 -4.07507636e-04 3.7567e-04 0.65 - GE6 -1.98582217e+03 -9.00567033e-06 7.8431e-05 0.66 - GE7 -1.98582218e+03 -6.32879457e-07 1.3772e-05 0.67 - GE8 -1.98582218e+03 -2.04129715e-08 8.5382e-07 0.66 - GE9 -1.98582218e+03 -1.77880710e-11 8.4083e-08 0.68 + GE1 -1.98528818e+03 0.00000000e+00 4.8843e-02 0.74 + GE2 -1.98564632e+03 -3.58138439e-01 4.0154e-02 0.65 + GE3 -1.98582226e+03 -1.75944828e-01 5.5069e-03 0.64 + GE4 -1.98582176e+03 5.03875311e-04 2.5428e-03 0.65 + GE5 -1.98582217e+03 -4.07507636e-04 3.7567e-04 0.64 + GE6 -1.98582217e+03 -9.00567033e-06 7.8431e-05 0.64 + GE7 -1.98582218e+03 -6.32879457e-07 1.3772e-05 0.64 + GE8 -1.98582218e+03 -2.04129715e-08 8.5382e-07 0.64 + GE9 -1.98582218e+03 -1.77880710e-11 8.4083e-08 0.65 ---------------------------------------------------------------- Stress_x Stress_y Stress_z ---------------------------------------------------------------- @@ -102,25 +102,25 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -180.348443 kbar ETOT DIFF (eV) : -0.931762 LARGEST GRAD (eV/Angstrom) : 0.612885 - DONE(26.174338 SEC) : SETUP UNITCELL + DONE(25.132741 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 3 (CELL_CHANGE# 3 IONS_CHANGE# 1) ================================================================ - DONE(26.227870 SEC) : LOCAL POTENTIAL - DONE(26.276481 SEC) : SYMMETRY - DONE(26.276812 SEC) : INIT K-POINTS - DONE(26.492580 SEC) : INIT SCF + DONE(25.186235 SEC) : LOCAL POTENTIAL + DONE(25.233933 SEC) : SYMMETRY + DONE(25.234238 SEC) : INIT K-POINTS + DONE(25.448973 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -1.98503455e+03 0.00000000e+00 7.6909e-02 1.05 - GE2 -1.98650612e+03 -1.47156990e+00 5.7379e-02 0.98 - GE3 -1.98677689e+03 -2.70776607e-01 1.1254e-02 0.98 - GE4 -1.98679324e+03 -1.63435275e-02 2.2774e-03 0.97 - GE5 -1.98679351e+03 -2.73671794e-04 5.9399e-04 0.99 - GE6 -1.98679357e+03 -5.38402816e-05 1.0368e-04 0.98 - GE7 -1.98679357e+03 -1.06959593e-06 1.5690e-05 0.98 - GE8 -1.98679357e+03 -9.66704318e-09 9.6051e-07 0.97 - GE9 -1.98679357e+03 -4.06032055e-11 1.7294e-07 0.98 + GE1 -1.98503455e+03 0.00000000e+00 7.6909e-02 0.99 + GE2 -1.98650612e+03 -1.47156990e+00 5.7379e-02 0.89 + GE3 -1.98677689e+03 -2.70776607e-01 1.1254e-02 0.89 + GE4 -1.98679324e+03 -1.63435275e-02 2.2774e-03 0.89 + GE5 -1.98679351e+03 -2.73671794e-04 5.9399e-04 0.89 + GE6 -1.98679357e+03 -5.38402816e-05 1.0368e-04 0.90 + GE7 -1.98679357e+03 -1.06959593e-06 1.5690e-05 0.90 + GE8 -1.98679357e+03 -9.66704318e-09 9.6051e-07 0.91 + GE9 -1.98679357e+03 -4.06032055e-11 1.7294e-07 0.91 GE10 -1.98679357e+03 -2.32018317e-12 9.6062e-09 0.98 ---------------------------------------------------------------- Stress_x Stress_y Stress_z @@ -132,25 +132,25 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -11.058317 kbar ETOT DIFF (eV) : -0.971392 LARGEST GRAD (eV/Angstrom) : 0.028497 - DONE(38.005425 SEC) : SETUP UNITCELL + DONE(36.219862 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 4 (CELL_CHANGE# 4 IONS_CHANGE# 1) ================================================================ - DONE(38.058950 SEC) : LOCAL POTENTIAL - DONE(38.106938 SEC) : SYMMETRY - DONE(38.107274 SEC) : INIT K-POINTS - DONE(38.326527 SEC) : INIT SCF + DONE(36.273500 SEC) : LOCAL POTENTIAL + DONE(36.321021 SEC) : SYMMETRY + DONE(36.321349 SEC) : INIT K-POINTS + DONE(36.533672 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -1.98669609e+03 0.00000000e+00 2.1530e-02 1.04 - GE2 -1.98677114e+03 -7.50519652e-02 1.3145e-02 0.98 - GE3 -1.98679345e+03 -2.23134259e-02 2.1715e-03 0.98 - GE4 -1.98679355e+03 -9.37190877e-05 5.7782e-04 0.97 - GE5 -1.98679357e+03 -1.98237893e-05 6.5988e-05 0.99 - GE6 -1.98679357e+03 -7.88220361e-08 1.3791e-05 0.98 - GE7 -1.98679357e+03 -7.11638848e-09 9.3002e-07 0.99 - GE8 -1.98679357e+03 -1.54678878e-11 1.0975e-07 0.98 - GE9 -1.98679357e+03 7.73394390e-13 2.1355e-08 0.99 + GE1 -1.98669609e+03 0.00000000e+00 2.1530e-02 0.98 + GE2 -1.98677114e+03 -7.50519652e-02 1.3145e-02 0.90 + GE3 -1.98679345e+03 -2.23134259e-02 2.1715e-03 0.89 + GE4 -1.98679355e+03 -9.37190877e-05 5.7782e-04 0.89 + GE5 -1.98679357e+03 -1.98237893e-05 6.5988e-05 0.90 + GE6 -1.98679357e+03 -7.88220361e-08 1.3791e-05 0.90 + GE7 -1.98679357e+03 -7.11638848e-09 9.3002e-07 0.90 + GE8 -1.98679357e+03 -1.54678878e-11 1.0975e-07 0.90 + GE9 -1.98679357e+03 7.73394390e-13 2.1355e-08 0.91 ---------------------------------------------------------------- Stress_x Stress_y Stress_z ---------------------------------------------------------------- @@ -161,23 +161,23 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -11.058298 kbar ETOT DIFF (eV) : -0.000000 LARGEST GRAD (eV/Angstrom) : 0.028492 - DONE(48.895744 SEC) : SETUP UNITCELL + DONE(46.312326 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 5 (CELL_CHANGE# 5 IONS_CHANGE# 1) ================================================================ - DONE(48.949050 SEC) : LOCAL POTENTIAL - DONE(48.996201 SEC) : SYMMETRY - DONE(48.996471 SEC) : INIT K-POINTS - DONE(49.216949 SEC) : INIT SCF + DONE(46.366243 SEC) : LOCAL POTENTIAL + DONE(46.413851 SEC) : SYMMETRY + DONE(46.414176 SEC) : INIT K-POINTS + DONE(46.641974 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -1.98679494e+03 0.00000000e+00 7.2921e-04 1.07 - GE2 -1.98679502e+03 -8.56017428e-05 4.3157e-04 1.00 - GE3 -1.98679505e+03 -2.63540577e-05 8.6795e-05 1.00 - GE4 -1.98679505e+03 -3.26510870e-07 2.4891e-05 1.00 - GE5 -1.98679505e+03 -4.16055246e-08 2.9055e-06 1.00 - GE6 -1.98679505e+03 -1.95668781e-10 4.0002e-07 0.99 - GE7 -1.98679505e+03 -3.86697195e-13 4.6525e-08 0.94 + GE1 -1.98679494e+03 0.00000000e+00 7.2921e-04 0.99 + GE2 -1.98679502e+03 -8.56017428e-05 4.3157e-04 0.91 + GE3 -1.98679505e+03 -2.63540577e-05 8.6795e-05 0.94 + GE4 -1.98679505e+03 -3.26510870e-07 2.4891e-05 0.92 + GE5 -1.98679505e+03 -4.16055246e-08 2.9055e-06 0.96 + GE6 -1.98679505e+03 -1.95668781e-10 4.0002e-07 0.92 + GE7 -1.98679505e+03 -3.86697195e-13 4.6525e-08 0.92 ---------------------------------------------------------------- Stress_x Stress_y Stress_z ---------------------------------------------------------------- @@ -188,23 +188,23 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 3.185823 kbar ETOT DIFF (eV) : -0.001485 LARGEST GRAD (eV/Angstrom) : 0.003210 - DONE(57.852664 SEC) : SETUP UNITCELL + DONE(54.846066 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 6 (CELL_CHANGE# 6 IONS_CHANGE# 1) ================================================================ - DONE(57.906029 SEC) : LOCAL POTENTIAL - DONE(57.953446 SEC) : SYMMETRY - DONE(57.953775 SEC) : INIT K-POINTS - DONE(58.169930 SEC) : INIT SCF + DONE(54.899783 SEC) : LOCAL POTENTIAL + DONE(54.948608 SEC) : SYMMETRY + DONE(54.948937 SEC) : INIT K-POINTS + DONE(55.174714 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -1.98679500e+03 0.00000000e+00 8.7814e-04 1.01 + GE1 -1.98679500e+03 0.00000000e+00 8.7814e-04 1.00 GE2 -1.98679512e+03 -1.23328237e-04 5.1816e-04 0.94 - GE3 -1.98679516e+03 -3.81821141e-05 1.0510e-04 0.94 - GE4 -1.98679516e+03 -4.84175437e-07 3.0289e-05 0.95 - GE5 -1.98679516e+03 -6.20904218e-08 3.4607e-06 0.96 - GE6 -1.98679516e+03 -2.47486205e-10 4.8735e-07 0.97 - GE7 -1.98679516e+03 -3.86697195e-13 5.4584e-08 0.98 + GE3 -1.98679516e+03 -3.81821141e-05 1.0510e-04 0.92 + GE4 -1.98679516e+03 -4.84175437e-07 3.0289e-05 0.92 + GE5 -1.98679516e+03 -6.20904218e-08 3.4607e-06 0.91 + GE6 -1.98679516e+03 -2.47486205e-10 4.8735e-07 0.91 + GE7 -1.98679516e+03 -3.86697195e-13 5.4584e-08 0.93 ---------------------------------------------------------------- Stress_x Stress_y Stress_z ---------------------------------------------------------------- @@ -215,22 +215,22 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.183848 kbar ETOT DIFF (eV) : -0.000107 LARGEST GRAD (eV/Angstrom) : 0.003464 - DONE(66.559982 SEC) : SETUP UNITCELL + DONE(63.409167 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 7 (CELL_CHANGE# 7 IONS_CHANGE# 1) ================================================================ - DONE(66.613381 SEC) : LOCAL POTENTIAL - DONE(66.660988 SEC) : SYMMETRY - DONE(66.661292 SEC) : INIT K-POINTS - DONE(66.876784 SEC) : INIT SCF + DONE(63.462809 SEC) : LOCAL POTENTIAL + DONE(63.511140 SEC) : SYMMETRY + DONE(63.511447 SEC) : INIT K-POINTS + DONE(63.739672 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -1.98679517e+03 0.00000000e+00 1.9168e-04 1.02 - GE2 -1.98679517e+03 -4.99605158e-06 9.2049e-05 0.92 - GE3 -1.98679517e+03 -1.48005297e-06 3.5882e-05 0.96 - GE4 -1.98679517e+03 -1.10064849e-07 8.0612e-06 0.96 - GE5 -1.98679517e+03 -1.98336991e-09 1.0896e-06 0.95 - GE6 -1.98679517e+03 -6.18715512e-12 8.8640e-08 0.96 + GE1 -1.98679517e+03 0.00000000e+00 1.9168e-04 0.98 + GE2 -1.98679517e+03 -4.99605158e-06 9.2049e-05 0.91 + GE3 -1.98679517e+03 -1.48005297e-06 3.5882e-05 0.91 + GE4 -1.98679517e+03 -1.10064849e-07 8.0612e-06 0.91 + GE5 -1.98679517e+03 -1.98336991e-09 1.0896e-06 1.01 + GE6 -1.98679517e+03 -6.18715512e-12 8.8640e-08 0.92 ---------------------------------------------------------------- Stress_x Stress_y Stress_z ---------------------------------------------------------------- @@ -250,35 +250,35 @@ -------------------------------------------------------------------- CLASS_NAME NAME TIME/s CALLS AVG/s PER/% -------------------------------------------------------------------- - total 74.28 75 0.99 100.00 - Driver atomic_world 74.28 1 74.28 100.00 - ESolver_KS_LCAO before_all_runners 1.03 1 1.03 1.39 - Charge atomic_rho 0.75 14 0.05 1.01 - Relax_Driver relax_driver 73.21 1 73.21 98.56 - ESolver_KS runner 62.28 7 8.90 83.86 - ESolver_KS_LCAO before_scf 2.05 7 0.29 2.77 - Potential cal_veff 0.89 65 0.01 1.20 - PotXC cal_veff 0.80 65 0.01 1.07 - XC_Functional v_xc 0.95 79 0.01 1.27 - HSolverLCAO solve 58.24 58 1.00 78.41 - HamiltLCAO updateHk 31.68 348 0.09 42.65 - OperatorLCAO init 31.67 1740 0.02 42.64 - Veff contributeHR 31.27 58 0.54 42.10 - Gint cal_gint_vl 31.27 58 0.54 42.09 - Gint hr_gint_to_hR 3.10 58 0.05 4.17 - HSolverLCAO hamiltSolvePsiK 2.18 348 0.01 2.94 - DiagoElpa elpa_solve 1.64 348 0.00 2.21 - LCAO_domain dm2rho 24.19 58 0.42 32.57 - Gint cal_gint_rho 22.21 58 0.38 29.90 - ESolver_KS_LCAO cal_force 10.91 7 1.56 14.69 - Force_Stress_LCAO getForceStress 10.91 7 1.56 14.68 - Stress stress_loc 1.45 7 0.21 1.95 - Stress stress_cc 1.91 7 0.27 2.58 - Gint cal_gint_fvl 5.68 7 0.81 7.65 + total 70.99 75 0.95 100.00 + Driver atomic_world 70.99 1 70.99 100.00 + ESolver_KS_LCAO before_all_runners 0.99 1 0.99 1.39 + Charge atomic_rho 0.73 14 0.05 1.03 + Relax_Driver relax_driver 69.96 1 69.96 98.55 + ESolver_KS runner 59.12 7 8.45 83.28 + ESolver_KS_LCAO before_scf 2.13 7 0.30 3.00 + Potential cal_veff 0.86 65 0.01 1.21 + PotXC cal_veff 0.77 65 0.01 1.08 + XC_Functional v_xc 0.92 79 0.01 1.29 + HSolverLCAO solve 55.05 58 0.95 77.55 + HamiltLCAO updateHk 30.16 348 0.09 42.48 + OperatorLCAO init 30.15 1740 0.02 42.48 + Veff contributeHR 29.75 58 0.51 41.90 + Gint cal_gint_vl 29.75 58 0.51 41.90 + Gint hr_gint_to_hR 1.17 58 0.02 1.64 + HSolverLCAO hamiltSolvePsiK 2.10 348 0.01 2.96 + DiagoElpa elpa_solve 1.57 348 0.00 2.21 + LCAO_domain dm2rho 22.61 58 0.39 31.85 + Gint cal_gint_rho 22.22 58 0.38 31.30 + ESolver_KS_LCAO cal_force 10.82 7 1.55 15.25 + Force_Stress_LCAO getForceStress 10.82 7 1.55 15.25 + Stress stress_loc 1.45 7 0.21 2.04 + Stress stress_cc 1.94 7 0.28 2.73 + Gint cal_gint_fvl 5.65 7 0.81 7.96 -------------------------------------------------------------------- - START Time : Fri Jun 26 12:45:40 2026 - FINISH Time : Fri Jun 26 12:46:54 2026 - TOTAL Time : 74 + START Time : Tue Jun 30 13:32:29 2026 + FINISH Time : Tue Jun 30 13:33:40 2026 + TOTAL Time : 71 SEE INFORMATION IN : OUT.CaOMgO/ diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/20/INPUT b/interfaces/ATAT_interface/examples/CaO-MgO_maps/20/INPUT deleted file mode 100644 index b2e869024c5..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/20/INPUT +++ /dev/null @@ -1,9 +0,0 @@ -INPUT_PARAMETERS -suffix CaOMgO -calculation cell-relax -ecutwfc 100 -basis_type lcao -kspacing 0.5 -scf_nmax 100 -pseudo_dir /home/chenshengjun/ABACUS-pot/apns-pseudopotentials-v1 -orbital_dir /home/chenshengjun/ABACUS-pot/apns-orbitals-efficiency-v1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/20/KPT b/interfaces/ATAT_interface/examples/CaO-MgO_maps/20/KPT deleted file mode 100644 index dc57e654271..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/20/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -2 2 3 0 0 0 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/20/STRU b/interfaces/ATAT_interface/examples/CaO-MgO_maps/20/STRU deleted file mode 100644 index 97856703b2f..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/20/STRU +++ /dev/null @@ -1,40 +0,0 @@ -ATOMIC_SPECIES -Ca 40.078 Ca.upf -Mg 24.305 Mg.PD04.PBE.UPF -O 15.999 O.upf - -NUMERICAL_ORBITAL -Ca_gga_10au_100Ry_4s2p1d.orb -Mg_gga_9au_100Ry_2s1p.orb -O_gga_6au_100Ry_2s2p1d.orb - -LATTICE_CONSTANT -1.889726 - -LATTICE_VECTORS --4.194000000 -2.097000000 2.097000000 --4.194000000 2.097000000 -2.097000000 -4.194000000 -2.097000000 -2.097000000 - -ATOMIC_POSITIONS -Direct - -Ca -0.0 -1 -0.500000000 0.500000000 1.000000000 1 1 1 - -Mg -0.0 -3 -1.000000000 1.000000000 1.000000000 1 1 1 -0.250000000 0.750000000 0.500000000 1 1 1 -0.750000000 0.250000000 0.500000000 1 1 1 - -O -0.0 -4 -0.750000000 0.750000000 1.000000000 1 1 1 -1.000000000 0.500000000 0.500000000 1 1 1 -0.500000000 1.000000000 0.500000000 1 1 1 -0.250000000 0.250000000 1.000000000 1 1 1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/20/energy b/interfaces/ATAT_interface/examples/CaO-MgO_maps/20/energy deleted file mode 100644 index e0724881178..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/20/energy +++ /dev/null @@ -1 +0,0 @@ --2946.7264294647325187 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/20/log.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/20/log.out deleted file mode 100644 index 1b01e2570f2..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/20/log.out +++ /dev/null @@ -1,344 +0,0 @@ - - ABACUS v3.11.0-beta.4 - - Atomic-orbital Based Ab-initio Computation at UStc - - Website: http://abacus.ustc.edu.cn/ - Documentation: https://abacus.deepmodeling.com/ - Repository: https://github.com/abacusmodeling/abacus-develop - https://github.com/deepmodeling/abacus-develop - Commit: unknown - - Fri Jun 26 13:52:06 2026 - MAKE THE DIR : OUT.CaOMgO/ - RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz (x2) - WARNING: some of potential function is set to zero cause of less than 1e-30. - WARNING: some of potential function is set to zero cause of less than 1e-30. - WARNING: some of potential function is set to zero cause of less than 1e-30. - -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - Warning: the number of valence electrons in pseudopotential > 2 for Ca: [Ar] 4s2 - Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. - If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - - UNIFORM GRID DIM : 64 * 64 * 64 - UNIFORM GRID DIM(BIG): 16 * 16 * 16 - DONE(0.215272 SEC) : SYMMETRY - DONE(0.215321 SEC) : SETUP UNITCELL - DONE(0.357425 SEC) : INIT K-POINTS - ---------------------------------------------------------------- - Cell relaxation calculations - ---------------------------------------------------------------- - SPIN KPOINTS PROCESSES THREADS/PROC THREADS/TOTAL - 1 6 24 1 24 - ---------------------------------------------------------------- - Use Systematically Improvable Atomic bases - ---------------------------------------------------------------- - TOTAL NBASE 82 - ELEMENT ORBITALS NBASE NATOM - Ca 4s2p1d-10au 15 1 - Mg 2s1p-9au 5 3 - O 2s2p1d-6au 13 4 - ---------------------------------------------------------------- - Initial plane wave basis and FFT box - ---------------------------------------------------------------- - DONE(0.380356 SEC) : INIT PLANEWAVE - START CHARGE : ATOMIC - DONE(1.02549 SEC) : CHARGE - DONE(1.05733 SEC) : POTENTIALS - - ================================================================ - RELAX STEP: 1 (CELL_CHANGE# 1 IONS_CHANGE# 1) - ================================================================ - DONE(1.29044 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.93596914e+03 0.00000000e+00 1.8614e-01 1.18 - GE2 -2.94185061e+03 -5.88146844e+00 1.4724e-01 1.11 - GE3 -2.94519551e+03 -3.34489377e+00 2.4153e-02 1.10 - GE4 -2.94518081e+03 1.46975766e-02 6.9436e-03 1.11 - GE5 -2.94519447e+03 -1.36666289e-02 2.5301e-03 1.10 - GE6 -2.94519600e+03 -1.52151572e-03 3.5330e-04 1.11 - GE7 -2.94519601e+03 -1.77067656e-05 6.5157e-05 1.13 - GE8 -2.94519601e+03 -1.03521546e-07 1.4383e-05 1.12 - GE9 -2.94519601e+03 -3.22667874e-08 1.0005e-06 1.11 - GE10 -2.94519601e+03 -3.48027476e-11 1.3840e-07 1.11 - GE11 -2.94519601e+03 7.73394390e-13 1.1678e-08 1.13 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 342.7980527818 -0.0000000000 -0.0000000000 - 0.0000000000 353.9776685986 -0.0000000000 - -0.0000000000 -0.0000000000 353.9776685986 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 350.251130 kbar - ETOT DIFF (eV) : 0.000000 - LARGEST GRAD (eV/Angstrom) : 2.324712 - DONE(15.134961 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 2 (CELL_CHANGE# 2 IONS_CHANGE# 1) - ================================================================ - DONE(15.196739 SEC) : LOCAL POTENTIAL - DONE(15.243970 SEC) : SYMMETRY - DONE(15.244331 SEC) : INIT K-POINTS - DONE(15.508845 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.94654124e+03 0.00000000e+00 1.6599e-02 0.84 - GE2 -2.94656868e+03 -2.74408744e-02 5.8445e-03 0.75 - GE3 -2.94657938e+03 -1.07077639e-02 3.3277e-03 0.74 - GE4 -2.94658268e+03 -3.29283564e-03 1.0866e-03 0.75 - GE5 -2.94658292e+03 -2.41537629e-04 5.6113e-04 0.75 - GE6 -2.94658299e+03 -7.10321077e-05 4.8577e-05 0.75 - GE7 -2.94658299e+03 -8.39972046e-08 5.7236e-06 0.74 - GE8 -2.94658299e+03 -6.42304041e-10 8.1257e-07 0.75 - GE9 -2.94658299e+03 -2.55220149e-11 4.7815e-08 0.76 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -89.2385392448 -0.0000000000 -0.0000000000 - -0.0000000000 -63.4107196213 -0.0000000000 - 0.0000000000 -0.0000000000 -63.4107196213 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -72.019993 kbar - ETOT DIFF (eV) : -1.386976 - LARGEST GRAD (eV/Angstrom) : 0.209016 - DONE(23.934715 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 3 (CELL_CHANGE# 3 IONS_CHANGE# 1) - ================================================================ - DONE(23.996601 SEC) : LOCAL POTENTIAL - DONE(24.043629 SEC) : SYMMETRY - DONE(24.043977 SEC) : INIT K-POINTS - DONE(24.325245 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.94662594e+03 0.00000000e+00 2.0679e-02 0.91 - GE2 -2.94667443e+03 -4.84965453e-02 6.8075e-03 0.81 - GE3 -2.94668813e+03 -1.36983552e-02 3.6776e-03 0.81 - GE4 -2.94669236e+03 -4.22520086e-03 1.1810e-03 0.81 - GE5 -2.94669267e+03 -3.12540423e-04 5.6723e-04 0.81 - GE6 -2.94669276e+03 -9.07692211e-05 5.1137e-05 0.81 - GE7 -2.94669276e+03 -5.08108514e-08 6.4139e-06 0.81 - GE8 -2.94669276e+03 -1.10634068e-09 9.7281e-07 0.81 - GE9 -2.94669276e+03 -3.40293532e-11 5.6008e-08 0.82 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -23.5169643962 0.0000000000 0.0000000000 - -0.0000000000 3.3287030315 0.0000000000 - -0.0000000000 0.0000000000 3.3287030315 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -5.619853 kbar - ETOT DIFF (eV) : -0.109770 - LARGEST GRAD (eV/Angstrom) : 0.512285 - DONE(33.416570 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 4 (CELL_CHANGE# 4 IONS_CHANGE# 1) - ================================================================ - DONE(33.478328 SEC) : LOCAL POTENTIAL - DONE(33.525801 SEC) : SYMMETRY - DONE(33.526155 SEC) : INIT K-POINTS - DONE(33.809772 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.94669010e+03 0.00000000e+00 4.2413e-03 0.91 - GE2 -2.94669194e+03 -1.84417248e-03 1.7763e-03 0.81 - GE3 -2.94669276e+03 -8.16432388e-04 6.9252e-04 0.82 - GE4 -2.94669284e+03 -7.67629014e-05 1.7842e-04 0.81 - GE5 -2.94669285e+03 -7.26374912e-06 1.1271e-04 0.81 - GE6 -2.94669285e+03 -3.44411277e-06 1.1375e-05 0.81 - GE7 -2.94669285e+03 -4.32327464e-09 1.2951e-06 0.81 - GE8 -2.94669285e+03 -3.78963251e-11 2.0952e-07 0.81 - GE9 -2.94669285e+03 3.48027476e-12 1.1731e-08 0.82 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -25.2585833015 0.0000000000 0.0000000000 - 0.0000000000 1.5781138558 -0.0000000000 - 0.0000000000 -0.0000000000 1.5781138558 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -7.367452 kbar - ETOT DIFF (eV) : -0.000090 - LARGEST GRAD (eV/Angstrom) : 0.504108 - DONE(42.885070 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 5 (CELL_CHANGE# 5 IONS_CHANGE# 1) - ================================================================ - DONE(42.946650 SEC) : LOCAL POTENTIAL - DONE(42.994010 SEC) : SYMMETRY - DONE(42.994369 SEC) : INIT K-POINTS - DONE(43.276977 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.94671487e+03 0.00000000e+00 2.2640e-03 0.91 - GE2 -2.94671551e+03 -6.36489082e-04 6.2429e-04 0.82 - GE3 -2.94671552e+03 -1.58604060e-05 3.4279e-04 0.82 - GE4 -2.94671556e+03 -4.33452196e-05 1.3473e-04 0.82 - GE5 -2.94671557e+03 -5.47725757e-06 3.7584e-05 0.81 - GE6 -2.94671557e+03 -4.23362663e-07 9.4270e-06 0.82 - GE7 -2.94671557e+03 -8.84067128e-09 6.2293e-07 0.81 - GE8 -2.94671557e+03 -2.74555009e-11 7.9248e-08 0.83 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -14.5141934993 -0.0000000000 -0.0000000000 - 0.0000000000 3.2657363549 0.0000000000 - -0.0000000000 0.0000000000 3.2657363549 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -2.660907 kbar - ETOT DIFF (eV) : -0.022722 - LARGEST GRAD (eV/Angstrom) : 0.289186 - DONE(51.584142 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 6 (CELL_CHANGE# 6 IONS_CHANGE# 1) - ================================================================ - DONE(51.645981 SEC) : LOCAL POTENTIAL - DONE(51.693161 SEC) : SYMMETRY - DONE(51.693534 SEC) : INIT K-POINTS - DONE(51.976591 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.94672582e+03 0.00000000e+00 6.3928e-04 0.91 - GE2 -2.94672587e+03 -5.13139053e-05 1.7631e-04 0.82 - GE3 -2.94672588e+03 -7.16374729e-07 1.0466e-04 0.82 - GE4 -2.94672588e+03 -2.61348797e-06 4.5918e-05 0.81 - GE5 -2.94672588e+03 -3.63337204e-07 3.6136e-06 0.82 - GE6 -2.94672588e+03 -6.53904957e-10 2.8582e-06 0.82 - GE7 -2.94672588e+03 -1.77378003e-09 1.6083e-07 0.82 - GE8 -2.94672588e+03 -2.32018317e-12 2.1564e-08 0.84 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 2.1471662842 0.0000000000 0.0000000000 - -0.0000000000 5.6068719803 -0.0000000000 - 0.0000000000 -0.0000000000 5.6068719803 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 4.453637 kbar - ETOT DIFF (eV) : -0.010308 - LARGEST GRAD (eV/Angstrom) : 0.016838 - DONE(60.322721 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 7 (CELL_CHANGE# 7 IONS_CHANGE# 1) - ================================================================ - DONE(60.384370 SEC) : LOCAL POTENTIAL - DONE(60.431806 SEC) : SYMMETRY - DONE(60.432160 SEC) : INIT K-POINTS - DONE(60.715969 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.94672523e+03 0.00000000e+00 2.7491e-03 0.91 - GE2 -2.94672624e+03 -1.01269983e-03 7.7973e-04 0.82 - GE3 -2.94672628e+03 -3.62651188e-05 4.5182e-04 0.82 - GE4 -2.94672635e+03 -6.70909518e-05 1.5454e-04 0.82 - GE5 -2.94672636e+03 -7.57744291e-06 4.7152e-05 0.83 - GE6 -2.94672636e+03 -6.39010541e-07 1.1057e-05 0.83 - GE7 -2.94672636e+03 -1.26229565e-08 7.3279e-07 0.82 - GE8 -2.94672636e+03 -4.02165083e-11 9.8374e-08 0.83 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -1.2230830313 -0.0000000000 -0.0000000000 - 0.0000000000 -0.6266021631 0.0000000000 - 0.0000000000 0.0000000000 -0.6266021631 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.825429 kbar - ETOT DIFF (eV) : -0.000478 - LARGEST GRAD (eV/Angstrom) : 0.029569 - DONE(69.059257 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 8 (CELL_CHANGE# 8 IONS_CHANGE# 1) - ================================================================ - DONE(69.121161 SEC) : LOCAL POTENTIAL - DONE(69.168396 SEC) : SYMMETRY - DONE(69.168743 SEC) : INIT K-POINTS - DONE(69.455802 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.94672635e+03 0.00000000e+00 3.5957e-04 0.91 - GE2 -2.94672636e+03 -7.35320339e-06 1.6851e-04 0.82 - GE3 -2.94672637e+03 -8.64447736e-06 6.9763e-05 0.82 - GE4 -2.94672637e+03 -8.21861470e-07 1.9760e-05 0.82 - GE5 -2.94672637e+03 -1.28182386e-07 8.2372e-06 0.82 - GE6 -2.94672637e+03 -1.24984400e-08 1.1762e-06 0.82 - GE7 -2.94672637e+03 -5.41376073e-12 9.1881e-08 0.84 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -0.7281350631 0.0000000000 0.0000000000 - -0.0000000000 0.2830887507 0.0000000000 - 0.0000000000 0.0000000000 0.2830887507 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.053986 kbar - ETOT DIFF (eV) : -0.000014 - LARGEST GRAD (eV/Angstrom) : 0.027692 - DONE(76.969089 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 9 (CELL_CHANGE# 9 IONS_CHANGE# 1) - ================================================================ - DONE(77.030960 SEC) : LOCAL POTENTIAL - DONE(77.078147 SEC) : SYMMETRY - DONE(77.078594 SEC) : INIT K-POINTS - DONE(77.361239 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.94672643e+03 0.00000000e+00 1.5468e-04 0.92 - GE2 -2.94672643e+03 -2.21219605e-06 4.7715e-05 0.81 - GE3 -2.94672643e+03 -1.07121697e-07 3.2403e-05 0.81 - GE4 -2.94672643e+03 -3.20445911e-07 9.8551e-06 0.82 - GE5 -2.94672643e+03 -1.95958804e-08 1.0600e-06 0.81 - GE6 -2.94672643e+03 -5.52976989e-11 6.3828e-07 0.81 - GE7 -2.94672643e+03 -7.26990727e-11 3.8135e-08 0.83 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -0.2310543284 -0.0000000000 -0.0000000000 - -0.0000000000 0.0961830747 -0.0000000000 - 0.0000000000 -0.0000000000 0.0961830747 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.012896 kbar - ETOT DIFF (eV) : -0.000060 - LARGEST GRAD (eV/Angstrom) : 0.010264 - - ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Geometry relaxation thresholds are reached within 8 steps. - ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - - TIME STATISTICS --------------------------------------------------------------------- - CLASS_NAME NAME TIME/s CALLS AVG/s PER/% --------------------------------------------------------------------- - total 84.84 95 0.89 100.00 - Driver atomic_world 84.84 1 84.84 100.00 - ESolver_KS_LCAO before_all_runners 1.02 1 1.02 1.20 - Charge atomic_rho 1.08 18 0.06 1.27 - Relax_Driver relax_driver 83.79 1 83.79 98.75 - ESolver_KS runner 69.61 9 7.73 82.04 - ESolver_KS_LCAO before_scf 3.35 9 0.37 3.94 - Potential cal_veff 1.21 85 0.01 1.43 - PotXC cal_veff 1.08 85 0.01 1.27 - XC_Functional v_xc 1.29 103 0.01 1.52 - Symmetry_rho begin 1.09 85 0.01 1.28 - HSolverLCAO solve 63.09 76 0.83 74.36 - HamiltLCAO updateHk 31.19 456 0.07 36.77 - OperatorLCAO init 31.19 2280 0.01 36.76 - Veff contributeHR 30.40 76 0.40 35.83 - Gint cal_gint_vl 30.40 76 0.40 35.82 - Gint hr_gint_to_hR 3.09 76 0.04 3.64 - HSolverLCAO hamiltSolvePsiK 4.76 456 0.01 5.61 - DiagoElpa elpa_solve 4.00 456 0.01 4.71 - LCAO_domain dm2rho 26.74 76 0.35 31.51 - Gint cal_gint_rho 25.22 76 0.33 29.73 - Gint dm_2d_to_gint 1.08 85 0.01 1.28 - ESolver_KS_LCAO cal_force 14.15 9 1.57 16.68 - Force_Stress_LCAO getForceStress 14.15 9 1.57 16.68 - Stress stress_loc 2.15 9 0.24 2.53 - Stress stress_cc 2.84 9 0.32 3.35 - Gint cal_gint_fvl 6.14 9 0.68 7.24 --------------------------------------------------------------------- - - - START Time : Fri Jun 26 13:52:06 2026 - FINISH Time : Fri Jun 26 13:53:30 2026 - TOTAL Time : 84 - SEE INFORMATION IN : OUT.CaOMgO/ diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/20/str.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/20/str.out deleted file mode 100644 index bb69c3bde87..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/20/str.out +++ /dev/null @@ -1,14 +0,0 @@ -4.194000 0.000000 0.000000 -0.000000 4.194000 0.000000 -0.000000 0.000000 4.194000 --1.000000 -0.500000 0.500000 --1.000000 0.500000 -0.500000 -1.000000 -0.500000 -0.500000 --1.000000 -0.500000 -0.500000 Mg --0.500000 -0.500000 -0.500000 O --0.500000 -0.000000 -0.500000 Mg --1.000000 -0.500000 0.000000 O --0.500000 -0.500000 -0.000000 Mg --1.000000 0.000000 -0.500000 O -0.000000 -0.500000 -0.500000 Ca -0.500000 -0.500000 -0.500000 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/20/str_relax.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/20/str_relax.out deleted file mode 100644 index c9e69d571cc..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/20/str_relax.out +++ /dev/null @@ -1,14 +0,0 @@ --4.38437213 -2.23584986 2.23584986 --4.38437213 2.23584986 -2.23584986 -4.38437213 -2.23584986 -2.23584986 -1 0 0 -0 1 0 -0 0 1 -0.5 0.5 0 Ca -0 0 0 Mg -0.25 0.75 0.5 Mg -0.75 0.25 0.5 Mg -0.7636463798000001 0.7636463798000001 0 O -0 0.5 0.5 O -0.5 0 0.5 O -0.2363536202 0.2363536202 0 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/25/INPUT b/interfaces/ATAT_interface/examples/CaO-MgO_maps/25/INPUT deleted file mode 100644 index b2e869024c5..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/25/INPUT +++ /dev/null @@ -1,9 +0,0 @@ -INPUT_PARAMETERS -suffix CaOMgO -calculation cell-relax -ecutwfc 100 -basis_type lcao -kspacing 0.5 -scf_nmax 100 -pseudo_dir /home/chenshengjun/ABACUS-pot/apns-pseudopotentials-v1 -orbital_dir /home/chenshengjun/ABACUS-pot/apns-orbitals-efficiency-v1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/25/KPT b/interfaces/ATAT_interface/examples/CaO-MgO_maps/25/KPT deleted file mode 100644 index a50ead0ddd2..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/25/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -3 3 1 0 0 0 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/25/STRU b/interfaces/ATAT_interface/examples/CaO-MgO_maps/25/STRU deleted file mode 100644 index d09da528894..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/25/STRU +++ /dev/null @@ -1,40 +0,0 @@ -ATOMIC_SPECIES -Ca 40.078 Ca.upf -Mg 24.305 Mg.PD04.PBE.UPF -O 15.999 O.upf - -NUMERICAL_ORBITAL -Ca_gga_10au_100Ry_4s2p1d.orb -Mg_gga_9au_100Ry_2s1p.orb -O_gga_6au_100Ry_2s2p1d.orb - -LATTICE_CONSTANT -1.889726 - -LATTICE_VECTORS --2.097000000 -2.097000000 0.000000000 -2.097000000 -2.097000000 0.000000000 -0.000000000 0.000000000 8.388000000 - -ATOMIC_POSITIONS -Direct - -Ca -0.0 -2 -0.500000000 0.500000000 0.750000000 1 1 1 -1.000000000 1.000000000 0.500000000 1 1 1 - -Mg -0.0 -2 -0.500000000 0.500000000 0.250000000 1 1 1 -1.000000000 1.000000000 1.000000000 1 1 1 - -O -0.0 -4 -0.500000000 0.500000000 1.000000000 1 1 1 -0.500000000 0.500000000 0.500000000 1 1 1 -1.000000000 1.000000000 0.750000000 1 1 1 -1.000000000 1.000000000 0.250000000 1 1 1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/25/energy b/interfaces/ATAT_interface/examples/CaO-MgO_maps/25/energy deleted file mode 100644 index 11a51c85d23..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/25/energy +++ /dev/null @@ -1 +0,0 @@ --3973.4261686920558532 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/25/log.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/25/log.out deleted file mode 100644 index 59e2ad7b40c..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/25/log.out +++ /dev/null @@ -1,590 +0,0 @@ - - ABACUS v3.11.0-beta.4 - - Atomic-orbital Based Ab-initio Computation at UStc - - Website: http://abacus.ustc.edu.cn/ - Documentation: https://abacus.deepmodeling.com/ - Repository: https://github.com/abacusmodeling/abacus-develop - https://github.com/deepmodeling/abacus-develop - Commit: unknown - - Fri Jun 26 13:17:29 2026 - MAKE THE DIR : OUT.CaOMgO/ - RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz (x2) - WARNING: some of potential function is set to zero cause of less than 1e-30. - WARNING: some of potential function is set to zero cause of less than 1e-30. - WARNING: some of potential function is set to zero cause of less than 1e-30. - -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - Warning: the number of valence electrons in pseudopotential > 2 for Ca: [Ar] 4s2 - Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. - If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - - UNIFORM GRID DIM : 36 * 36 * 108 - UNIFORM GRID DIM(BIG): 9 * 9 * 36 - DONE(0.20017 SEC) : SYMMETRY - DONE(0.200265 SEC) : SETUP UNITCELL - DONE(0.338103 SEC) : INIT K-POINTS - ---------------------------------------------------------------- - Cell relaxation calculations - ---------------------------------------------------------------- - SPIN KPOINTS PROCESSES THREADS/PROC THREADS/TOTAL - 1 3 24 1 24 - ---------------------------------------------------------------- - Use Systematically Improvable Atomic bases - ---------------------------------------------------------------- - TOTAL NBASE 92 - ELEMENT ORBITALS NBASE NATOM - Ca 4s2p1d-10au 15 2 - Mg 2s1p-9au 5 2 - O 2s2p1d-6au 13 4 - ---------------------------------------------------------------- - Initial plane wave basis and FFT box - ---------------------------------------------------------------- - DONE(0.343299 SEC) : INIT PLANEWAVE - START CHARGE : ATOMIC - DONE(1.0176 SEC) : CHARGE - DONE(1.0492 SEC) : POTENTIALS - - ================================================================ - RELAX STEP: 1 (CELL_CHANGE# 1 IONS_CHANGE# 1) - ================================================================ - DONE(1.25799 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.95962808e+03 0.00000000e+00 1.5542e-01 0.91 - GE2 -3.96458455e+03 -4.95647774e+00 1.3716e-01 0.78 - GE3 -3.96946074e+03 -4.87618157e+00 2.1132e-02 0.78 - GE4 -3.96948036e+03 -1.96249365e-02 1.4353e-02 0.78 - GE5 -3.96950327e+03 -2.29085896e-02 4.4508e-03 0.78 - GE6 -3.96950767e+03 -4.39707326e-03 8.8644e-04 0.78 - GE7 -3.96950773e+03 -5.92787442e-05 2.9904e-04 0.78 - GE8 -3.96950774e+03 -1.14492006e-05 1.1369e-04 0.78 - GE9 -3.96950774e+03 -1.18569635e-06 2.1914e-05 0.78 - GE10 -3.96950774e+03 -1.10610866e-07 2.0240e-06 0.79 - GE11 -3.96950774e+03 -4.34647647e-10 2.3666e-07 0.78 - GE12 -3.96950774e+03 -6.96054951e-12 2.2543e-08 0.80 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 625.0700906417 0.0000000000 0.0000000000 - 0.0000000000 625.0700906417 0.0000000000 - 0.0000000000 0.0000000000 600.1291002320 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 616.756427 kbar - ETOT DIFF (eV) : 0.000000 - LARGEST GRAD (eV/Angstrom) : 2.218511 - DONE(12.060868 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 2 (CELL_CHANGE# 2 IONS_CHANGE# 1) - ================================================================ - DONE(12.126288 SEC) : LOCAL POTENTIAL - DONE(12.173757 SEC) : SYMMETRY - DONE(12.174067 SEC) : INIT K-POINTS - DONE(12.455025 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97233598e+03 0.00000000e+00 9.4708e-03 0.76 - GE2 -3.97236269e+03 -2.67054093e-02 5.4125e-03 0.62 - GE3 -3.97236791e+03 -5.22288250e-03 1.3107e-03 0.63 - GE4 -3.97236890e+03 -9.92560713e-04 8.5013e-04 0.63 - GE5 -3.97236894e+03 -3.71461372e-05 3.9240e-04 0.63 - GE6 -3.97236894e+03 -1.27597700e-06 1.5919e-04 0.63 - GE7 -3.97236894e+03 -3.47272565e-06 3.1054e-05 0.63 - GE8 -3.97236894e+03 -1.22230343e-07 5.5355e-06 0.64 - GE9 -3.97236894e+03 -4.31012694e-09 3.6466e-07 0.63 - GE10 -3.97236894e+03 -2.01082541e-11 5.5637e-08 0.64 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 242.5845918653 0.0000000000 0.0000000000 - 0.0000000000 242.5845918653 -0.0000000000 - 0.0000000000 -0.0000000000 209.2677509485 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 231.478978 kbar - ETOT DIFF (eV) : -2.861204 - LARGEST GRAD (eV/Angstrom) : 1.059146 - DONE(20.485467 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 3 (CELL_CHANGE# 3 IONS_CHANGE# 1) - ================================================================ - DONE(20.551159 SEC) : LOCAL POTENTIAL - DONE(20.598514 SEC) : SYMMETRY - DONE(20.598822 SEC) : INIT K-POINTS - DONE(20.859327 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97317969e+03 0.00000000e+00 3.4980e-03 0.65 - GE2 -3.97318191e+03 -2.21910632e-03 2.0891e-03 0.53 - GE3 -3.97318384e+03 -1.92443346e-03 6.3299e-04 0.53 - GE4 -3.97318401e+03 -1.72894836e-04 2.3670e-04 0.53 - GE5 -3.97318401e+03 -6.29139322e-07 9.8344e-05 0.54 - GE6 -3.97318401e+03 -1.62305011e-06 6.3993e-05 0.53 - GE7 -3.97318401e+03 -4.44171999e-07 6.7507e-06 0.53 - GE8 -3.97318401e+03 -5.49651393e-09 2.2281e-06 0.53 - GE9 -3.97318401e+03 -6.46557710e-10 1.4605e-07 0.53 - GE10 -3.97318401e+03 6.96054951e-12 1.5595e-08 0.55 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 61.1103142303 0.0000000000 0.0000000000 - 0.0000000000 61.1103142303 0.0000000000 - 0.0000000000 0.0000000000 26.3799663097 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 49.533532 kbar - ETOT DIFF (eV) : -0.815071 - LARGEST GRAD (eV/Angstrom) : 0.587188 - DONE(27.830669 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 4 (CELL_CHANGE# 4 IONS_CHANGE# 1) - ================================================================ - DONE(27.896427 SEC) : LOCAL POTENTIAL - DONE(27.943613 SEC) : SYMMETRY - DONE(27.943890 SEC) : INIT K-POINTS - DONE(28.195682 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97324617e+03 0.00000000e+00 4.5672e-03 0.63 - GE2 -3.97325186e+03 -5.69385027e-03 2.8331e-03 0.51 - GE3 -3.97325325e+03 -1.38711388e-03 6.6579e-04 0.51 - GE4 -3.97325340e+03 -1.49758679e-04 5.0573e-04 0.50 - GE5 -3.97325341e+03 -4.93837531e-06 2.4453e-04 0.52 - GE6 -3.97325341e+03 4.40133334e-07 1.2974e-04 0.51 - GE7 -3.97325341e+03 -2.05542784e-06 1.1138e-05 0.51 - GE8 -3.97325341e+03 -1.38615477e-08 3.4347e-06 0.51 - GE9 -3.97325341e+03 -1.98375661e-09 2.5957e-07 0.50 - GE10 -3.97325341e+03 1.54678878e-12 4.0346e-08 0.52 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 12.8221559519 0.0000000000 0.0000000000 - 0.0000000000 12.8221559519 0.0000000000 - -0.0000000000 0.0000000000 -21.5378389672 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 1.368824 kbar - ETOT DIFF (eV) : -0.069393 - LARGEST GRAD (eV/Angstrom) : 0.616836 - DONE(34.904284 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 5 (CELL_CHANGE# 5 IONS_CHANGE# 1) - ================================================================ - DONE(34.970412 SEC) : LOCAL POTENTIAL - DONE(35.018123 SEC) : SYMMETRY - DONE(35.018418 SEC) : INIT K-POINTS - DONE(35.267896 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97311492e+03 0.00000000e+00 2.5460e-03 0.58 - GE2 -3.97311671e+03 -1.79942103e-03 1.7646e-03 0.46 - GE3 -3.97311738e+03 -6.68941504e-04 4.3213e-04 0.46 - GE4 -3.97311738e+03 -1.12965852e-06 1.9909e-04 0.46 - GE5 -3.97311739e+03 -8.70641774e-07 8.3259e-05 0.46 - GE6 -3.97311739e+03 -5.36652180e-07 2.8647e-05 0.46 - GE7 -3.97311739e+03 -1.21277521e-07 8.2654e-06 0.46 - GE8 -3.97311739e+03 -2.53039177e-08 1.8276e-06 0.46 - GE9 -3.97311739e+03 -6.07887991e-10 1.9626e-07 0.46 - GE10 -3.97311739e+03 -1.00541271e-11 2.4070e-08 0.47 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -63.1397066541 0.0000000000 0.0000000000 - 0.0000000000 -63.1397066541 -0.0000000000 - 0.0000000000 -0.0000000000 -95.6191684519 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -73.966194 kbar - ETOT DIFF (eV) : 0.136021 - LARGEST GRAD (eV/Angstrom) : 0.677987 - DONE(41.443440 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 6 (CELL_CHANGE# 6 IONS_CHANGE# 1) - ================================================================ - DONE(41.509111 SEC) : LOCAL POTENTIAL - DONE(41.556756 SEC) : SYMMETRY - DONE(41.557046 SEC) : INIT K-POINTS - DONE(41.805835 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97324930e+03 0.00000000e+00 6.0231e-03 0.60 - GE2 -3.97326211e+03 -1.28117683e-02 4.5030e-03 0.48 - GE3 -3.97326578e+03 -3.66227331e-03 1.3353e-03 0.48 - GE4 -3.97326577e+03 7.87939851e-06 6.1785e-04 0.48 - GE5 -3.97326577e+03 -6.09003303e-06 2.4063e-04 0.48 - GE6 -3.97326578e+03 -6.16685043e-06 1.4418e-04 0.48 - GE7 -3.97326578e+03 -2.84318726e-06 1.4130e-05 0.48 - GE8 -3.97326578e+03 -3.42528642e-08 3.7981e-06 0.49 - GE9 -3.97326578e+03 -2.39597582e-09 4.7770e-07 0.48 - GE10 -3.97326578e+03 -9.28073268e-12 5.7711e-08 0.50 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -33.9775538250 0.0000000000 -0.0000000000 - 0.0000000000 -33.9775538250 0.0000000000 - -0.0000000000 0.0000000000 -61.9525834160 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -43.302564 kbar - ETOT DIFF (eV) : -0.148398 - LARGEST GRAD (eV/Angstrom) : 0.564923 - DONE(48.204744 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 7 (CELL_CHANGE# 7 IONS_CHANGE# 1) - ================================================================ - DONE(48.270280 SEC) : LOCAL POTENTIAL - DONE(48.317913 SEC) : SYMMETRY - DONE(48.318204 SEC) : INIT K-POINTS - DONE(48.570731 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97334968e+03 0.00000000e+00 6.0893e-04 0.65 - GE2 -3.97334972e+03 -4.43578667e-05 3.1765e-04 0.53 - GE3 -3.97334973e+03 -1.69020858e-06 1.2540e-04 0.52 - GE4 -3.97334973e+03 -7.93977895e-06 8.4254e-05 0.53 - GE5 -3.97334973e+03 -3.96442738e-07 2.6184e-05 0.51 - GE6 -3.97334973e+03 -1.64654892e-07 6.8801e-06 0.52 - GE7 -3.97334973e+03 -7.78653472e-09 1.0786e-06 0.51 - GE8 -3.97334973e+03 -1.34570624e-10 2.3021e-07 0.52 - GE9 -3.97334973e+03 -4.64036634e-12 3.2270e-08 0.53 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 12.3120244481 0.0000000000 -0.0000000000 - 0.0000000000 12.3120244481 0.0000000000 - 0.0000000000 0.0000000000 -3.9809646456 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 6.881028 kbar - ETOT DIFF (eV) : -0.083950 - LARGEST GRAD (eV/Angstrom) : 0.387059 - DONE(54.884318 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 8 (CELL_CHANGE# 8 IONS_CHANGE# 1) - ================================================================ - DONE(54.950022 SEC) : LOCAL POTENTIAL - DONE(54.997481 SEC) : SYMMETRY - DONE(54.997775 SEC) : INIT K-POINTS - DONE(55.248441 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97334880e+03 0.00000000e+00 2.1798e-03 0.64 - GE2 -3.97334973e+03 -9.34312945e-04 1.4483e-03 0.51 - GE3 -3.97335001e+03 -2.79546369e-04 4.9493e-04 0.52 - GE4 -3.97335003e+03 -1.93510817e-05 2.2370e-04 0.51 - GE5 -3.97335003e+03 -2.14389565e-06 5.9206e-05 0.52 - GE6 -3.97335003e+03 -1.88472114e-06 2.7474e-05 0.51 - GE7 -3.97335003e+03 -1.16897789e-07 3.1110e-06 0.51 - GE8 -3.97335003e+03 -1.23820442e-09 6.3254e-07 0.51 - GE9 -3.97335003e+03 -4.40834802e-11 1.1022e-07 0.51 - GE10 -3.97335003e+03 0.00000000e+00 1.9241e-08 0.52 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 15.9530410940 0.0000000000 0.0000000000 - 0.0000000000 15.9530410940 0.0000000000 - 0.0000000000 0.0000000000 0.7871777423 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 10.897753 kbar - ETOT DIFF (eV) : -0.000299 - LARGEST GRAD (eV/Angstrom) : 0.394294 - DONE(62.028231 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 9 (CELL_CHANGE# 9 IONS_CHANGE# 1) - ================================================================ - DONE(62.094027 SEC) : LOCAL POTENTIAL - DONE(62.141670 SEC) : SYMMETRY - DONE(62.141965 SEC) : INIT K-POINTS - DONE(62.393964 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97337264e+03 0.00000000e+00 1.7142e-03 0.64 - GE2 -3.97337314e+03 -4.97270038e-04 6.0460e-04 0.52 - GE3 -3.97337323e+03 -9.04770393e-05 2.7685e-04 0.52 - GE4 -3.97337326e+03 -2.55245238e-05 7.6760e-05 0.52 - GE5 -3.97337326e+03 -9.79789378e-07 2.3306e-05 0.52 - GE6 -3.97337326e+03 2.78197696e-08 9.6122e-06 0.52 - GE7 -3.97337326e+03 -7.24670544e-09 7.1598e-06 0.52 - GE8 -3.97337326e+03 -6.17091384e-09 1.0197e-06 0.52 - GE9 -3.97337326e+03 -1.91028414e-10 7.4435e-08 0.53 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 13.2419596172 0.0000000000 0.0000000000 - 0.0000000000 13.2419596172 -0.0000000000 - 0.0000000000 -0.0000000000 3.2665340757 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 9.916818 kbar - ETOT DIFF (eV) : -0.023226 - LARGEST GRAD (eV/Angstrom) : 0.348170 - DONE(68.697614 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 10 (CELL_CHANGE# 10 IONS_CHANGE# 1) - ================================================================ - DONE(68.763000 SEC) : LOCAL POTENTIAL - DONE(68.810182 SEC) : SYMMETRY - DONE(68.810428 SEC) : INIT K-POINTS - DONE(69.062534 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97340975e+03 0.00000000e+00 3.5484e-03 0.64 - GE2 -3.97341162e+03 -1.86262220e-03 1.2320e-03 0.52 - GE3 -3.97341205e+03 -4.34384710e-04 5.9827e-04 0.51 - GE4 -3.97341216e+03 -1.12643816e-04 1.3450e-04 0.54 - GE5 -3.97341217e+03 -3.57757086e-06 3.4591e-05 0.52 - GE6 -3.97341217e+03 3.16233232e-08 1.3451e-05 0.52 - GE7 -3.97341217e+03 -2.47664086e-08 1.1664e-05 0.52 - GE8 -3.97341217e+03 -1.67679638e-08 1.7552e-06 0.52 - GE9 -3.97341217e+03 -4.60943057e-10 9.7289e-08 0.54 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 5.7281583386 0.0000000000 0.0000000000 - 0.0000000000 5.7281583386 0.0000000000 - 0.0000000000 0.0000000000 15.7741506248 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 9.076822 kbar - ETOT DIFF (eV) : -0.038909 - LARGEST GRAD (eV/Angstrom) : 0.219283 - DONE(75.372689 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 11 (CELL_CHANGE# 11 IONS_CHANGE# 1) - ================================================================ - DONE(75.438431 SEC) : LOCAL POTENTIAL - DONE(75.485779 SEC) : SYMMETRY - DONE(75.486078 SEC) : INIT K-POINTS - DONE(75.738654 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97341077e+03 0.00000000e+00 3.8714e-03 0.64 - GE2 -3.97341298e+03 -2.20646858e-03 1.3450e-03 0.52 - GE3 -3.97341350e+03 -5.21195111e-04 6.9413e-04 0.52 - GE4 -3.97341363e+03 -1.35195617e-04 1.4337e-04 0.52 - GE5 -3.97341364e+03 -5.40921549e-06 6.7496e-05 0.52 - GE6 -3.97341364e+03 -5.41574062e-07 1.9239e-05 0.52 - GE7 -3.97341364e+03 1.34183927e-09 1.1576e-05 0.53 - GE8 -3.97341364e+03 -1.33835899e-08 1.8814e-06 0.52 - GE9 -3.97341364e+03 -5.00386171e-10 1.0062e-07 0.52 - GE10 -3.97341364e+03 -3.86697195e-12 1.3979e-08 0.53 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 3.8710580883 0.0000000000 -0.0000000000 - 0.0000000000 3.8710580883 0.0000000000 - 0.0000000000 0.0000000000 20.5899647554 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 9.444027 kbar - ETOT DIFF (eV) : -0.001473 - LARGEST GRAD (eV/Angstrom) : 0.186861 - DONE(82.596018 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 12 (CELL_CHANGE# 12 IONS_CHANGE# 1) - ================================================================ - DONE(82.661688 SEC) : LOCAL POTENTIAL - DONE(82.709423 SEC) : SYMMETRY - DONE(82.709738 SEC) : INIT K-POINTS - DONE(82.960887 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97342047e+03 0.00000000e+00 1.0227e-03 0.63 - GE2 -3.97342056e+03 -9.38505384e-05 3.6502e-04 0.51 - GE3 -3.97342061e+03 -5.11003700e-05 2.8690e-04 0.51 - GE4 -3.97342063e+03 -1.73844504e-05 4.8151e-05 0.51 - GE5 -3.97342063e+03 -7.24737829e-07 3.0858e-05 0.51 - GE6 -3.97342063e+03 -2.37073223e-07 1.0315e-05 0.51 - GE7 -3.97342063e+03 -9.74476932e-09 2.5379e-06 0.52 - GE8 -3.97342063e+03 -5.92420103e-10 5.3796e-07 0.51 - GE9 -3.97342063e+03 -3.86697195e-11 3.4706e-08 0.54 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -2.0760311166 0.0000000000 -0.0000000000 - 0.0000000000 -2.0760311166 0.0000000000 - 0.0000000000 0.0000000000 8.0612181181 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 1.303052 kbar - ETOT DIFF (eV) : -0.006988 - LARGEST GRAD (eV/Angstrom) : 0.128577 - DONE(89.217002 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 13 (CELL_CHANGE# 13 IONS_CHANGE# 1) - ================================================================ - DONE(89.282759 SEC) : LOCAL POTENTIAL - DONE(89.329964 SEC) : SYMMETRY - DONE(89.330208 SEC) : INIT K-POINTS - DONE(89.581394 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97342290e+03 0.00000000e+00 7.2574e-05 0.63 - GE2 -3.97342290e+03 -1.55804167e-06 2.8994e-05 0.51 - GE3 -3.97342290e+03 -1.06712185e-07 1.1062e-05 0.51 - GE4 -3.97342290e+03 -4.90656869e-08 5.8596e-06 0.51 - GE5 -3.97342290e+03 -6.51816792e-09 1.6371e-06 0.51 - GE6 -3.97342290e+03 2.70688037e-11 5.3320e-07 0.51 - GE7 -3.97342290e+03 -6.88321007e-11 4.7930e-07 0.51 - GE8 -3.97342290e+03 -2.78421981e-11 4.3024e-08 0.53 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -8.2294345644 0.0000000000 0.0000000000 - 0.0000000000 -8.2294345644 0.0000000000 - 0.0000000000 0.0000000000 -4.4139239249 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -6.957598 kbar - ETOT DIFF (eV) : -0.002273 - LARGEST GRAD (eV/Angstrom) : 0.088546 - DONE(95.298089 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 14 (CELL_CHANGE# 14 IONS_CHANGE# 1) - ================================================================ - DONE(95.363792 SEC) : LOCAL POTENTIAL - DONE(95.411424 SEC) : SYMMETRY - DONE(95.411720 SEC) : INIT K-POINTS - DONE(95.661524 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97342511e+03 0.00000000e+00 7.0438e-04 0.63 - GE2 -3.97342526e+03 -1.51715398e-04 4.0423e-04 0.51 - GE3 -3.97342529e+03 -2.53980026e-05 1.2599e-04 0.51 - GE4 -3.97342529e+03 -3.92165867e-07 6.9709e-05 0.51 - GE5 -3.97342529e+03 -3.55880522e-07 3.6946e-05 0.57 - GE6 -3.97342529e+03 1.32335514e-08 1.3813e-05 0.51 - GE7 -3.97342529e+03 -4.71909789e-08 1.5792e-06 0.51 - GE8 -3.97342529e+03 -2.55993543e-10 4.7657e-07 0.64 - GE9 -3.97342529e+03 -3.55761420e-11 5.1932e-08 0.96 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -3.6943412986 0.0000000000 0.0000000000 - 0.0000000000 -3.6943412986 0.0000000000 - 0.0000000000 0.0000000000 -2.7540189464 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -3.380901 kbar - ETOT DIFF (eV) : -0.002385 - LARGEST GRAD (eV/Angstrom) : 0.045630 - DONE(102.500593 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 15 (CELL_CHANGE# 15 IONS_CHANGE# 1) - ================================================================ - DONE(102.567007 SEC) : LOCAL POTENTIAL - DONE(102.614588 SEC) : SYMMETRY - DONE(102.614881 SEC) : INIT K-POINTS - DONE(102.867805 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97342586e+03 0.00000000e+00 4.5874e-05 0.64 - GE2 -3.97342586e+03 -5.61683090e-07 1.3484e-05 0.51 - GE3 -3.97342586e+03 -2.90927768e-08 6.3468e-06 0.51 - GE4 -3.97342586e+03 -1.65630143e-08 3.8191e-06 0.52 - GE5 -3.97342586e+03 -4.29465905e-09 5.3603e-07 0.52 - GE6 -3.97342586e+03 -8.89403549e-11 2.7559e-07 0.52 - GE7 -3.97342586e+03 -1.23743102e-11 4.7211e-08 0.53 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 1.1721400080 0.0000000000 0.0000000000 - 0.0000000000 1.1721400080 0.0000000000 - -0.0000000000 0.0000000000 -0.8147347903 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.509848 kbar - ETOT DIFF (eV) : -0.000577 - LARGEST GRAD (eV/Angstrom) : 0.042787 - DONE(108.106335 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 16 (CELL_CHANGE# 16 IONS_CHANGE# 1) - ================================================================ - DONE(108.172043 SEC) : LOCAL POTENTIAL - DONE(108.219199 SEC) : SYMMETRY - DONE(108.219485 SEC) : INIT K-POINTS - DONE(108.470202 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97342581e+03 0.00000000e+00 1.0871e-03 0.64 - GE2 -3.97342608e+03 -2.69260898e-04 4.5741e-04 0.51 - GE3 -3.97342612e+03 -4.87975534e-05 1.7142e-04 0.51 - GE4 -3.97342614e+03 -1.24175909e-05 7.8141e-05 0.51 - GE5 -3.97342614e+03 -1.14726793e-06 2.3682e-05 0.51 - GE6 -3.97342614e+03 -1.43056307e-07 7.7389e-06 0.51 - GE7 -3.97342614e+03 -9.74554271e-09 2.1123e-06 0.52 - GE8 -3.97342614e+03 -2.01855936e-10 3.3267e-07 0.51 - GE9 -3.97342614e+03 -1.39210990e-11 3.4813e-08 0.54 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 0.2950130908 -0.0000000000 0.0000000000 - -0.0000000000 0.2950130908 0.0000000000 - 0.0000000000 0.0000000000 -0.5163068491 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.024573 kbar - ETOT DIFF (eV) : -0.000273 - LARGEST GRAD (eV/Angstrom) : 0.019012 - DONE(114.734516 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 17 (CELL_CHANGE# 17 IONS_CHANGE# 1) - ================================================================ - DONE(114.800252 SEC) : LOCAL POTENTIAL - DONE(114.847850 SEC) : SYMMETRY - DONE(114.848155 SEC) : INIT K-POINTS - DONE(115.097713 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97342616e+03 0.00000000e+00 1.5452e-04 0.64 - GE2 -3.97342617e+03 -5.45303525e-06 7.0353e-05 0.51 - GE3 -3.97342617e+03 -1.54664106e-06 2.4958e-05 0.52 - GE4 -3.97342617e+03 -2.95252589e-07 1.1290e-05 0.51 - GE5 -3.97342617e+03 -2.73704275e-09 4.2700e-06 0.52 - GE6 -3.97342617e+03 -1.94354010e-09 3.1784e-06 0.51 - GE7 -3.97342617e+03 -1.11832829e-09 5.6166e-07 0.51 - GE8 -3.97342617e+03 -3.24825644e-11 6.7335e-08 0.53 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -0.0291389095 -0.0000000000 0.0000000000 - -0.0000000000 -0.0291389095 0.0000000000 - -0.0000000000 0.0000000000 -0.3966759796 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.151651 kbar - ETOT DIFF (eV) : -0.000031 - LARGEST GRAD (eV/Angstrom) : 0.014299 - - ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Geometry relaxation thresholds are reached within 16 steps. - ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - - TIME STATISTICS ------------------------------------------------------------------- - CLASS_NAME NAME TIME/s CALLS AVG/s PER/% ------------------------------------------------------------------- - total 120.84 175 0.69 100.00 - Driver atomic_world 120.84 1 120.84 100.00 - Charge atomic_rho 2.36 34 0.07 1.95 - Relax_Driver relax_driver 119.79 1 119.79 99.13 - ESolver_KS runner 95.84 17 5.64 79.31 - ESolver_KS_LCAO before_scf 6.07 17 0.36 5.02 - Potential cal_veff 1.31 176 0.01 1.08 - XC_Functional v_xc 1.36 210 0.01 1.12 - Symmetry_rho begin 2.10 176 0.01 1.74 - Symmetry rhog_symmetry 1.56 176 0.01 1.29 - HSolverLCAO solve 84.73 159 0.53 70.12 - HamiltLCAO updateHk 43.91 477 0.09 36.34 - OperatorLCAO init 43.91 2385 0.02 36.34 - Veff contributeHR 42.21 159 0.27 34.93 - Gint cal_gint_vl 42.21 159 0.27 34.93 - Gint hr_gint_to_hR 4.86 159 0.03 4.02 - HSolverLCAO hamiltSolvePsiK 5.92 477 0.01 4.90 - DiagoElpa elpa_solve 4.90 477 0.01 4.06 - LCAO_domain dm2rho 34.36 159 0.22 28.43 - Gint cal_gint_rho 33.27 159 0.21 27.53 - Gint dm_2d_to_gint 2.85 176 0.02 2.36 - ESolver_KS_LCAO after_scf 1.22 17 0.07 1.01 - ESolver_KS_LCAO cal_force 23.91 17 1.41 19.79 - Force_Stress_LCAO getForceStress 23.91 17 1.41 19.78 - Forces cal_force_cc 1.51 17 0.09 1.25 - Forces cal_force_scc 1.56 17 0.09 1.29 - Stress stress_loc 4.70 17 0.28 3.89 - Stress stress_cc 6.09 17 0.36 5.04 - Nonlocal cal_force_stress 1.75 17 0.10 1.45 - Gint cal_gint_fvl 7.15 17 0.42 5.92 ------------------------------------------------------------------- - - - START Time : Fri Jun 26 13:17:29 2026 - FINISH Time : Fri Jun 26 13:19:30 2026 - TOTAL Time : 121 - SEE INFORMATION IN : OUT.CaOMgO/ diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/25/str.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/25/str.out deleted file mode 100644 index f823eb16ee9..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/25/str.out +++ /dev/null @@ -1,14 +0,0 @@ -4.194000 0.000000 0.000000 -0.000000 4.194000 0.000000 -0.000000 0.000000 4.194000 --0.500000 -0.500000 0.000000 -0.500000 -0.500000 0.000000 -0.000000 -0.000000 2.000000 -0.000000 -0.500000 0.500000 Mg --0.000000 -0.500000 2.000000 O -0.000000 -0.500000 1.500000 Ca --0.000000 -0.500000 1.000000 O -0.000000 -1.000000 2.000000 Mg --0.000000 -1.000000 1.500000 O -0.000000 -1.000000 1.000000 Ca --0.000000 -1.000000 0.500000 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/25/str_relax.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/25/str_relax.out deleted file mode 100644 index d0315bfb229..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/25/str_relax.out +++ /dev/null @@ -1,14 +0,0 @@ --2.31336215 -2.31336215 0 -2.31336215 -2.31336215 0 -0 -0 9.05523344 -1 0 0 -0 1 0 -0 0 1 -0.5 0.5 0.7612669248 Ca -0 0 0.4887330752 Ca -0.5 0.5 0.2404654741 Mg -0 0 0.0095345259 Mg -0.5 0.5 0.0135449683 O -0.5 0.5 0.4835137262 O -0 0 0.7664862738 O -0 0 0.2364550317 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/3/INPUT b/interfaces/ATAT_interface/examples/CaO-MgO_maps/3/INPUT index b2e869024c5..d97a6af3930 100644 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/3/INPUT +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/3/INPUT @@ -5,5 +5,5 @@ ecutwfc 100 basis_type lcao kspacing 0.5 scf_nmax 100 -pseudo_dir /home/chenshengjun/ABACUS-pot/apns-pseudopotentials-v1 -orbital_dir /home/chenshengjun/ABACUS-pot/apns-orbitals-efficiency-v1 +pseudo_dir ../../../../../tests/PP_ORB/PP +orbital_dir ../../../../../tests/PP_ORB/ORB diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/3/log.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/3/log.out index c50a04c1963..ea1e845c82b 100644 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/3/log.out +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/3/log.out @@ -9,7 +9,7 @@ https://github.com/deepmodeling/abacus-develop Commit: unknown - Fri Jun 26 12:50:21 2026 + Tue Jun 30 13:34:51 2026 MAKE THE DIR : OUT.CaOMgO/ RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz (x2) WARNING: some of potential function is set to zero cause of less than 1e-30. @@ -24,9 +24,9 @@ UNIFORM GRID DIM : 36 * 36 * 54 UNIFORM GRID DIM(BIG): 9 * 9 * 18 - DONE(0.221589 SEC) : SYMMETRY - DONE(0.221704 SEC) : SETUP UNITCELL - DONE(0.360066 SEC) : INIT K-POINTS + DONE(0.201253 SEC) : SYMMETRY + DONE(0.20136 SEC) : SETUP UNITCELL + DONE(0.339734 SEC) : INIT K-POINTS ---------------------------------------------------------------- Cell relaxation calculations ---------------------------------------------------------------- @@ -43,26 +43,26 @@ ---------------------------------------------------------------- Initial plane wave basis and FFT box ---------------------------------------------------------------- - DONE(0.362945 SEC) : INIT PLANEWAVE + DONE(0.343292 SEC) : INIT PLANEWAVE START CHARGE : ATOMIC - DONE(1.02696 SEC) : CHARGE - DONE(1.04469 SEC) : POTENTIALS + DONE(0.971266 SEC) : CHARGE + DONE(0.989219 SEC) : POTENTIALS ================================================================ RELAX STEP: 1 (CELL_CHANGE# 1 IONS_CHANGE# 1) ================================================================ - DONE(1.15654 SEC) : INIT SCF + DONE(1.10242 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -1.97975725e+03 0.00000000e+00 1.5592e-01 0.56 - GE2 -1.98253444e+03 -2.77719090e+00 1.3300e-01 0.43 + GE1 -1.97975725e+03 0.00000000e+00 1.5592e-01 0.52 + GE2 -1.98253444e+03 -2.77719090e+00 1.3300e-01 0.46 GE3 -1.98468531e+03 -2.15087001e+00 1.9592e-02 0.43 - GE4 -1.98467948e+03 5.82770462e-03 1.1076e-02 0.51 - GE5 -1.98469453e+03 -1.50528719e-02 3.2679e-03 0.43 - GE6 -1.98469560e+03 -1.07026917e-03 3.5769e-04 0.45 - GE7 -1.98469562e+03 -1.41559793e-05 8.0663e-05 0.43 - GE8 -1.98469562e+03 -6.60988863e-07 6.2005e-06 0.43 - GE9 -1.98469562e+03 -6.17091384e-09 1.2695e-06 0.43 - GE10 -1.98469562e+03 -1.79814196e-10 9.6818e-08 0.44 + GE4 -1.98467948e+03 5.82770462e-03 1.1076e-02 0.43 + GE5 -1.98469453e+03 -1.50528719e-02 3.2679e-03 0.47 + GE6 -1.98469560e+03 -1.07026917e-03 3.5769e-04 0.44 + GE7 -1.98469562e+03 -1.41559793e-05 8.0663e-05 0.45 + GE8 -1.98469562e+03 -6.60988863e-07 6.2005e-06 0.45 + GE9 -1.98469562e+03 -6.17091384e-09 1.2695e-06 0.44 + GE10 -1.98469562e+03 -1.79814196e-10 9.6818e-08 0.46 ---------------------------------------------------------------- Stress_x Stress_y Stress_z ---------------------------------------------------------------- @@ -73,25 +73,25 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 626.589552 kbar ETOT DIFF (eV) : 0.000000 LARGEST GRAD (eV/Angstrom) : 0.000000 - DONE(6.365961 SEC) : SETUP UNITCELL + DONE(6.358040 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 2 (CELL_CHANGE# 2 IONS_CHANGE# 1) ================================================================ - DONE(6.398885 SEC) : LOCAL POTENTIAL - DONE(6.445649 SEC) : SYMMETRY - DONE(6.445964 SEC) : INIT K-POINTS - DONE(6.565201 SEC) : INIT SCF + DONE(6.390379 SEC) : LOCAL POTENTIAL + DONE(6.437464 SEC) : SYMMETRY + DONE(6.437758 SEC) : INIT K-POINTS + DONE(6.560053 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s GE1 -1.98571861e+03 0.00000000e+00 1.7708e-02 0.27 GE2 -1.98573345e+03 -1.48420546e-02 1.3363e-02 0.22 GE3 -1.98576288e+03 -2.94298819e-02 2.7776e-03 0.21 - GE4 -1.98576290e+03 -2.43743541e-05 1.6224e-03 0.21 - GE5 -1.98576341e+03 -5.05269024e-04 5.9361e-04 0.21 - GE6 -1.98576344e+03 -2.77436030e-05 6.1921e-05 0.21 + GE4 -1.98576290e+03 -2.43743541e-05 1.6224e-03 0.22 + GE5 -1.98576341e+03 -5.05269024e-04 5.9361e-04 0.22 + GE6 -1.98576344e+03 -2.77436030e-05 6.1921e-05 0.20 GE7 -1.98576344e+03 -2.82157475e-08 4.0310e-06 0.21 GE8 -1.98576344e+03 -3.05916151e-09 8.6739e-07 0.21 - GE9 -1.98576344e+03 -6.49651288e-11 4.4930e-08 0.22 + GE9 -1.98576344e+03 -6.49651288e-11 4.4930e-08 0.21 ---------------------------------------------------------------- Stress_x Stress_y Stress_z ---------------------------------------------------------------- @@ -102,26 +102,26 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -170.113666 kbar ETOT DIFF (eV) : -1.067817 LARGEST GRAD (eV/Angstrom) : 0.000000 - DONE(9.225794 SEC) : SETUP UNITCELL + DONE(9.222489 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 3 (CELL_CHANGE# 3 IONS_CHANGE# 1) ================================================================ - DONE(9.257992 SEC) : LOCAL POTENTIAL - DONE(9.304989 SEC) : SYMMETRY - DONE(9.305315 SEC) : INIT K-POINTS - DONE(9.436787 SEC) : INIT SCF + DONE(9.254820 SEC) : LOCAL POTENTIAL + DONE(9.301874 SEC) : SYMMETRY + DONE(9.302179 SEC) : INIT K-POINTS + DONE(9.436258 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s GE1 -1.98638854e+03 0.00000000e+00 2.7635e-02 0.37 GE2 -1.98646212e+03 -7.35820159e-02 1.8888e-02 0.28 - GE3 -1.98651692e+03 -5.48018929e-02 4.2145e-03 0.28 - GE4 -1.98651685e+03 7.12757463e-05 1.6524e-03 0.28 - GE5 -1.98651740e+03 -5.46396413e-04 5.0674e-04 0.28 - GE6 -1.98651743e+03 -3.26307386e-05 7.3722e-05 0.28 + GE3 -1.98651692e+03 -5.48018929e-02 4.2145e-03 0.30 + GE4 -1.98651685e+03 7.12757463e-05 1.6524e-03 0.29 + GE5 -1.98651740e+03 -5.46396413e-04 5.0674e-04 0.29 + GE6 -1.98651743e+03 -3.26307386e-05 7.3722e-05 0.29 GE7 -1.98651743e+03 -5.96062791e-08 4.1653e-06 0.29 - GE8 -1.98651743e+03 -4.79891219e-10 6.7581e-07 0.28 - GE9 -1.98651743e+03 -8.58467773e-11 1.0493e-07 0.28 - GE10 -1.98651743e+03 -2.32018317e-12 1.0182e-08 0.30 + GE8 -1.98651743e+03 -4.79891219e-10 6.7581e-07 0.29 + GE9 -1.98651743e+03 -8.58467773e-11 1.0493e-07 0.29 + GE10 -1.98651743e+03 -2.32018317e-12 1.0182e-08 0.32 ---------------------------------------------------------------- Stress_x Stress_y Stress_z ---------------------------------------------------------------- @@ -132,25 +132,25 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -1.715317 kbar ETOT DIFF (eV) : -0.753996 LARGEST GRAD (eV/Angstrom) : 0.000000 - DONE(13.123039 SEC) : SETUP UNITCELL + DONE(13.179553 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 4 (CELL_CHANGE# 4 IONS_CHANGE# 1) ================================================================ - DONE(13.155047 SEC) : LOCAL POTENTIAL - DONE(13.201856 SEC) : SYMMETRY - DONE(13.202165 SEC) : INIT K-POINTS - DONE(13.334365 SEC) : INIT SCF + DONE(13.211970 SEC) : LOCAL POTENTIAL + DONE(13.258780 SEC) : SYMMETRY + DONE(13.259091 SEC) : INIT K-POINTS + DONE(13.391827 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -1.98649398e+03 0.00000000e+00 1.0724e-02 0.37 - GE2 -1.98650802e+03 -1.40427307e-02 9.2950e-03 0.30 + GE1 -1.98649398e+03 0.00000000e+00 1.0724e-02 0.36 + GE2 -1.98650802e+03 -1.40427307e-02 9.2950e-03 0.28 GE3 -1.98651727e+03 -9.24407725e-03 1.8813e-03 0.28 GE4 -1.98651740e+03 -1.30587958e-04 4.5019e-04 0.28 GE5 -1.98651743e+03 -3.26132425e-05 1.4295e-04 0.28 GE6 -1.98651743e+03 -2.29787190e-06 2.3829e-05 0.28 GE7 -1.98651743e+03 -9.30509461e-09 1.2350e-06 0.28 - GE8 -1.98651743e+03 -2.51353177e-11 1.0089e-07 0.29 - GE9 -1.98651743e+03 1.93348598e-12 1.8372e-08 0.30 + GE8 -1.98651743e+03 -2.51353177e-11 1.0089e-07 0.28 + GE9 -1.98651743e+03 1.93348598e-12 1.8372e-08 0.29 ---------------------------------------------------------------- Stress_x Stress_y Stress_z ---------------------------------------------------------------- @@ -161,22 +161,22 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -1.715289 kbar ETOT DIFF (eV) : -0.000000 LARGEST GRAD (eV/Angstrom) : 0.000000 - DONE(16.750138 SEC) : SETUP UNITCELL + DONE(16.736509 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 5 (CELL_CHANGE# 5 IONS_CHANGE# 1) ================================================================ - DONE(16.782487 SEC) : LOCAL POTENTIAL - DONE(16.829768 SEC) : SYMMETRY - DONE(16.830115 SEC) : INIT K-POINTS - DONE(16.960775 SEC) : INIT SCF + DONE(16.768845 SEC) : LOCAL POTENTIAL + DONE(16.815608 SEC) : SYMMETRY + DONE(16.815922 SEC) : INIT K-POINTS + DONE(16.950090 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -1.98651748e+03 0.00000000e+00 9.2010e-05 0.37 - GE2 -1.98651748e+03 -1.45572159e-07 4.6633e-05 0.29 - GE3 -1.98651748e+03 -3.54453996e-07 2.1698e-05 0.29 - GE4 -1.98651748e+03 -4.57690933e-08 2.5200e-06 0.29 + GE1 -1.98651748e+03 0.00000000e+00 9.2010e-05 0.35 + GE2 -1.98651748e+03 -1.45572159e-07 4.6633e-05 0.28 + GE3 -1.98651748e+03 -3.54453996e-07 2.1698e-05 0.28 + GE4 -1.98651748e+03 -4.57690933e-08 2.5200e-06 0.28 GE5 -1.98651748e+03 -3.20185278e-10 1.9253e-06 0.28 - GE6 -1.98651748e+03 -5.49883412e-10 2.0894e-07 0.29 + GE6 -1.98651748e+03 -5.49883412e-10 2.0894e-07 0.28 GE7 -1.98651748e+03 7.73394390e-13 2.3024e-08 0.30 ---------------------------------------------------------------- Stress_x Stress_y Stress_z @@ -188,23 +188,23 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.467068 kbar ETOT DIFF (eV) : -0.000049 LARGEST GRAD (eV/Angstrom) : 0.000000 - DONE(19.809847 SEC) : SETUP UNITCELL + DONE(19.745552 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 6 (CELL_CHANGE# 6 IONS_CHANGE# 1) ================================================================ - DONE(19.842289 SEC) : LOCAL POTENTIAL - DONE(19.889249 SEC) : SYMMETRY - DONE(19.889566 SEC) : INIT K-POINTS - DONE(20.019920 SEC) : INIT SCF + DONE(19.777962 SEC) : LOCAL POTENTIAL + DONE(19.824993 SEC) : SYMMETRY + DONE(19.825338 SEC) : INIT K-POINTS + DONE(19.960030 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s GE1 -1.98651748e+03 0.00000000e+00 1.0500e-04 0.36 GE2 -1.98651748e+03 -1.90153319e-07 5.3274e-05 0.28 - GE3 -1.98651748e+03 -4.62989458e-07 2.4721e-05 0.29 + GE3 -1.98651748e+03 -4.62989458e-07 2.4721e-05 0.28 GE4 -1.98651748e+03 -5.92335030e-08 2.8699e-06 0.28 - GE5 -1.98651748e+03 -4.13379302e-10 2.1892e-06 0.29 + GE5 -1.98651748e+03 -4.13379302e-10 2.1892e-06 0.28 GE6 -1.98651748e+03 -7.12296233e-10 2.3874e-07 0.28 - GE7 -1.98651748e+03 -4.25366915e-12 2.6295e-08 0.30 + GE7 -1.98651748e+03 -4.25366915e-12 2.6295e-08 0.29 ---------------------------------------------------------------- Stress_x Stress_y Stress_z ---------------------------------------------------------------- @@ -224,41 +224,41 @@ -------------------------------------------------------------------- CLASS_NAME NAME TIME/s CALLS AVG/s PER/% -------------------------------------------------------------------- - total 22.85 65 0.35 100.00 - Driver atomic_world 22.85 1 22.85 100.00 - ESolver_KS_LCAO before_all_runners 1.00 1 1.00 4.39 - Symmetry analy_sys 0.28 6 0.05 1.23 - Charge atomic_rho 0.42 12 0.04 1.86 - Relax_Driver relax_driver 21.80 1 21.80 95.42 - ESolver_KS runner 17.70 6 2.95 77.47 - ESolver_KS_LCAO before_scf 1.15 6 0.19 5.03 - Potential cal_veff 0.24 58 0.00 1.04 - XC_Functional v_xc 0.25 70 0.00 1.11 - Symmetry_rho begin 0.36 58 0.01 1.59 - Symmetry rhog_symmetry 0.25 58 0.00 1.09 - HSolverLCAO solve 15.63 52 0.30 68.42 - HamiltLCAO updateHk 8.19 312 0.03 35.85 - OperatorLCAO init 8.19 1560 0.01 35.84 - Veff contributeHR 7.84 52 0.15 34.32 - Gint cal_gint_vl 7.84 52 0.15 34.32 - Gint hr_gint_to_hR 0.97 52 0.02 4.23 - HSolverLCAO hamiltSolvePsiK 1.73 312 0.01 7.56 - DiagoElpa elpa_solve 1.36 312 0.00 5.96 - LCAO_domain dm2rho 5.56 52 0.11 24.33 - Gint cal_gint_rho 5.49 52 0.11 24.02 + total 22.75 65 0.35 100.00 + Driver atomic_world 22.75 1 22.75 100.00 + ESolver_KS_LCAO before_all_runners 0.95 1 0.95 4.18 + Symmetry analy_sys 0.28 6 0.05 1.24 + Charge atomic_rho 0.41 12 0.03 1.82 + Relax_Driver relax_driver 21.76 1 21.76 95.64 + ESolver_KS runner 17.60 6 2.93 77.39 + ESolver_KS_LCAO before_scf 1.16 6 0.19 5.12 + Potential cal_veff 0.24 58 0.00 1.06 + XC_Functional v_xc 0.26 70 0.00 1.15 + Symmetry_rho begin 0.39 58 0.01 1.70 + Symmetry rhog_symmetry 0.25 58 0.00 1.10 + HSolverLCAO solve 15.47 52 0.30 68.02 + HamiltLCAO updateHk 7.92 312 0.03 34.82 + OperatorLCAO init 7.92 1560 0.01 34.81 + Veff contributeHR 7.57 52 0.15 33.29 + Gint cal_gint_vl 7.57 52 0.15 33.29 + Gint hr_gint_to_hR 0.64 52 0.01 2.81 + HSolverLCAO hamiltSolvePsiK 1.68 312 0.01 7.39 + DiagoElpa elpa_solve 1.30 312 0.00 5.73 + LCAO_domain dm2rho 5.71 52 0.11 25.12 + Gint cal_gint_rho 5.58 52 0.11 24.53 Gint dm_2d_to_gint 0.43 58 0.01 1.88 - ESolver_KS_LCAO cal_force 4.09 6 0.68 17.90 - Force_Stress_LCAO getForceStress 4.09 6 0.68 17.89 - Forces cal_force_cc 0.26 6 0.04 1.13 - Forces cal_force_scc 0.26 6 0.04 1.15 - Stress stress_loc 0.79 6 0.13 3.45 - Stress stress_cc 1.02 6 0.17 4.48 - Nonlocal cal_force_stress 0.31 6 0.05 1.37 - Gint cal_gint_fvl 1.25 6 0.21 5.48 + ESolver_KS_LCAO cal_force 4.14 6 0.69 18.20 + Force_Stress_LCAO getForceStress 4.14 6 0.69 18.19 + Forces cal_force_cc 0.26 6 0.04 1.15 + Forces cal_force_scc 0.26 6 0.04 1.16 + Stress stress_loc 0.80 6 0.13 3.52 + Stress stress_cc 1.03 6 0.17 4.52 + Nonlocal cal_force_stress 0.31 6 0.05 1.38 + Gint cal_gint_fvl 1.28 6 0.21 5.62 -------------------------------------------------------------------- - START Time : Fri Jun 26 12:50:21 2026 - FINISH Time : Fri Jun 26 12:50:44 2026 + START Time : Tue Jun 30 13:34:51 2026 + FINISH Time : Tue Jun 30 13:35:14 2026 TOTAL Time : 23 SEE INFORMATION IN : OUT.CaOMgO/ diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/4/INPUT b/interfaces/ATAT_interface/examples/CaO-MgO_maps/4/INPUT index b2e869024c5..d97a6af3930 100644 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/4/INPUT +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/4/INPUT @@ -5,5 +5,5 @@ ecutwfc 100 basis_type lcao kspacing 0.5 scf_nmax 100 -pseudo_dir /home/chenshengjun/ABACUS-pot/apns-pseudopotentials-v1 -orbital_dir /home/chenshengjun/ABACUS-pot/apns-orbitals-efficiency-v1 +pseudo_dir ../../../../../tests/PP_ORB/PP +orbital_dir ../../../../../tests/PP_ORB/ORB diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/4/log.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/4/log.out index bada3669bf4..6124b7521bd 100644 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/4/log.out +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/4/log.out @@ -9,7 +9,7 @@ https://github.com/deepmodeling/abacus-develop Commit: unknown - Fri Jun 26 12:59:42 2026 + Tue Jun 30 13:42:55 2026 MAKE THE DIR : OUT.CaOMgO/ RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz (x2) WARNING: some of potential function is set to zero cause of less than 1e-30. @@ -24,9 +24,9 @@ UNIFORM GRID DIM : 36 * 36 * 90 UNIFORM GRID DIM(BIG): 9 * 9 * 45 - DONE(0.212873 SEC) : SYMMETRY - DONE(0.212968 SEC) : SETUP UNITCELL - DONE(0.351111 SEC) : INIT K-POINTS + DONE(0.209426 SEC) : SYMMETRY + DONE(0.209469 SEC) : SETUP UNITCELL + DONE(0.347455 SEC) : INIT K-POINTS ---------------------------------------------------------------- Cell relaxation calculations ---------------------------------------------------------------- @@ -43,28 +43,28 @@ ---------------------------------------------------------------- Initial plane wave basis and FFT box ---------------------------------------------------------------- - DONE(0.355526 SEC) : INIT PLANEWAVE + DONE(0.352112 SEC) : INIT PLANEWAVE START CHARGE : ATOMIC - DONE(1.01588 SEC) : CHARGE - DONE(1.03923 SEC) : POTENTIALS + DONE(1.01382 SEC) : CHARGE + DONE(1.03751 SEC) : POTENTIALS ================================================================ RELAX STEP: 1 (CELL_CHANGE# 1 IONS_CHANGE# 1) ================================================================ - DONE(1.20146 SEC) : INIT SCF + DONE(1.20022 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.48153850e+03 0.00000000e+00 1.4059e-01 0.87 - GE2 -3.48533291e+03 -3.79441093e+00 1.2952e-01 0.74 - GE3 -3.48943709e+03 -4.10417996e+00 1.8387e-02 0.75 + GE1 -3.48153850e+03 0.00000000e+00 1.4059e-01 0.88 + GE2 -3.48533291e+03 -3.79441093e+00 1.2952e-01 0.73 + GE3 -3.48943709e+03 -4.10417996e+00 1.8387e-02 0.76 GE4 -3.48943710e+03 -8.76362418e-06 8.6220e-03 0.74 - GE5 -3.48945418e+03 -1.70770766e-02 4.1348e-03 0.78 + GE5 -3.48945418e+03 -1.70770766e-02 4.1348e-03 0.73 GE6 -3.48945787e+03 -3.69525455e-03 6.8047e-04 0.74 GE7 -3.48945794e+03 -7.28724275e-05 1.3421e-04 0.74 - GE8 -3.48945795e+03 -2.92439599e-06 5.7927e-05 0.73 + GE8 -3.48945795e+03 -2.92439599e-06 5.7927e-05 0.74 GE9 -3.48945795e+03 -3.64013538e-08 1.9127e-05 0.73 - GE10 -3.48945795e+03 -5.93410048e-08 1.2175e-06 0.74 + GE10 -3.48945795e+03 -5.93410048e-08 1.2175e-06 0.73 GE11 -3.48945795e+03 -1.98762358e-10 1.1243e-07 0.74 - GE12 -3.48945795e+03 -3.86697195e-12 1.0307e-08 0.75 + GE12 -3.48945795e+03 -3.86697195e-12 1.0307e-08 0.74 ---------------------------------------------------------------- Stress_x Stress_y Stress_z ---------------------------------------------------------------- @@ -75,19 +75,19 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 788.539158 kbar ETOT DIFF (eV) : 0.000000 LARGEST GRAD (eV/Angstrom) : 2.017155 - DONE(11.316284 SEC) : SETUP UNITCELL + DONE(11.288525 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 2 (CELL_CHANGE# 2 IONS_CHANGE# 1) ================================================================ - DONE(11.364417 SEC) : LOCAL POTENTIAL - DONE(11.411763 SEC) : SYMMETRY - DONE(11.412056 SEC) : INIT K-POINTS - DONE(11.608293 SEC) : INIT SCF + DONE(11.336505 SEC) : LOCAL POTENTIAL + DONE(11.383619 SEC) : SYMMETRY + DONE(11.383877 SEC) : INIT K-POINTS + DONE(11.579070 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s GE1 -3.49328039e+03 0.00000000e+00 1.4885e-02 0.61 - GE2 -3.49335899e+03 -7.86034958e-02 1.0267e-02 0.50 - GE3 -3.49338364e+03 -2.46451877e-02 2.0691e-03 0.51 + GE2 -3.49335899e+03 -7.86034958e-02 1.0267e-02 0.51 + GE3 -3.49338364e+03 -2.46451877e-02 2.0691e-03 0.50 GE4 -3.49338561e+03 -1.97540015e-03 1.1004e-03 0.50 GE5 -3.49338569e+03 -7.89167738e-05 5.0811e-04 0.50 GE6 -3.49338572e+03 -3.16958630e-05 1.6522e-04 0.50 @@ -105,26 +105,26 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 103.209985 kbar ETOT DIFF (eV) : -3.927779 LARGEST GRAD (eV/Angstrom) : 0.443065 - DONE(17.952699 SEC) : SETUP UNITCELL + DONE(17.926352 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 3 (CELL_CHANGE# 3 IONS_CHANGE# 1) ================================================================ - DONE(18.001322 SEC) : LOCAL POTENTIAL - DONE(18.049281 SEC) : SYMMETRY - DONE(18.049577 SEC) : INIT K-POINTS - DONE(18.240887 SEC) : INIT SCF + DONE(17.974991 SEC) : LOCAL POTENTIAL + DONE(18.022412 SEC) : SYMMETRY + DONE(18.022684 SEC) : INIT K-POINTS + DONE(18.255692 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s GE1 -3.49346087e+03 0.00000000e+00 1.2818e-02 0.58 GE2 -3.49352379e+03 -6.29200368e-02 1.0224e-02 0.46 - GE3 -3.49354910e+03 -2.53134390e-02 1.6719e-03 0.46 - GE4 -3.49355002e+03 -9.16602448e-04 8.4559e-04 0.46 - GE5 -3.49355007e+03 -5.64915801e-05 4.8466e-04 0.47 + GE3 -3.49354910e+03 -2.53134390e-02 1.6719e-03 0.47 + GE4 -3.49355002e+03 -9.16602448e-04 8.4559e-04 0.47 + GE5 -3.49355007e+03 -5.64915801e-05 4.8466e-04 0.46 GE6 -3.49355011e+03 -3.51983844e-05 1.2265e-04 0.46 GE7 -3.49355011e+03 -1.29829098e-06 1.7033e-05 0.46 - GE8 -3.49355011e+03 -3.82312049e-08 5.7837e-06 0.47 + GE8 -3.49355011e+03 -3.82312049e-08 5.7837e-06 0.46 GE9 -3.49355011e+03 -1.31167689e-09 4.4588e-07 0.47 - GE10 -3.49355011e+03 -1.46944934e-11 5.3199e-08 0.48 + GE10 -3.49355011e+03 -1.46944934e-11 5.3199e-08 0.49 ---------------------------------------------------------------- Stress_x Stress_y Stress_z ---------------------------------------------------------------- @@ -135,25 +135,25 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 29.333371 kbar ETOT DIFF (eV) : -0.164384 LARGEST GRAD (eV/Angstrom) : 0.395532 - DONE(24.185170 SEC) : SETUP UNITCELL + DONE(24.213155 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 4 (CELL_CHANGE# 4 IONS_CHANGE# 1) ================================================================ - DONE(24.233428 SEC) : LOCAL POTENTIAL - DONE(24.282004 SEC) : SYMMETRY - DONE(24.282314 SEC) : INIT K-POINTS - DONE(24.468532 SEC) : INIT SCF + DONE(24.261305 SEC) : LOCAL POTENTIAL + DONE(24.309164 SEC) : SYMMETRY + DONE(24.309465 SEC) : INIT K-POINTS + DONE(24.495419 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49343801e+03 0.00000000e+00 3.2677e-03 0.51 - GE2 -3.49344115e+03 -3.13338176e-03 2.6903e-03 0.40 + GE1 -3.49343801e+03 0.00000000e+00 3.2677e-03 0.50 + GE2 -3.49344115e+03 -3.13338176e-03 2.6903e-03 0.39 GE3 -3.49344262e+03 -1.47316646e-03 4.9672e-04 0.39 GE4 -3.49344262e+03 4.08119446e-07 1.6206e-04 0.39 GE5 -3.49344262e+03 -3.18243594e-06 7.5596e-05 0.39 GE6 -3.49344262e+03 -7.28781135e-07 2.4583e-05 0.39 - GE7 -3.49344262e+03 -4.86132512e-08 2.7025e-06 0.40 + GE7 -3.49344262e+03 -4.86132512e-08 2.7025e-06 0.39 GE8 -3.49344262e+03 -7.37044854e-10 1.1773e-06 0.39 - GE9 -3.49344262e+03 -6.41917344e-11 1.1469e-07 0.40 + GE9 -3.49344262e+03 -6.41917344e-11 1.1469e-07 0.39 GE10 -3.49344262e+03 -1.54678878e-12 2.4229e-08 0.41 ---------------------------------------------------------------- Stress_x Stress_y Stress_z @@ -165,18 +165,18 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -75.240217 kbar ETOT DIFF (eV) : 0.107487 LARGEST GRAD (eV/Angstrom) : 0.338216 - DONE(29.643914 SEC) : SETUP UNITCELL + DONE(29.668148 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 5 (CELL_CHANGE# 5 IONS_CHANGE# 1) ================================================================ - DONE(29.692344 SEC) : LOCAL POTENTIAL - DONE(29.739926 SEC) : SYMMETRY - DONE(29.740222 SEC) : INIT K-POINTS - DONE(29.928918 SEC) : INIT SCF + DONE(29.716354 SEC) : LOCAL POTENTIAL + DONE(29.763984 SEC) : SYMMETRY + DONE(29.764247 SEC) : INIT K-POINTS + DONE(29.954918 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s GE1 -3.49351936e+03 0.00000000e+00 1.0554e-02 0.55 - GE2 -3.49355953e+03 -4.01711334e-02 7.7945e-03 0.45 + GE2 -3.49355953e+03 -4.01711334e-02 7.7945e-03 0.44 GE3 -3.49357374e+03 -1.42085107e-02 1.4769e-03 0.44 GE4 -3.49357371e+03 3.25212063e-05 5.3895e-04 0.44 GE5 -3.49357374e+03 -2.97688867e-05 1.1468e-04 0.44 @@ -184,7 +184,7 @@ GE7 -3.49357374e+03 -4.54435716e-07 1.2584e-05 0.44 GE8 -3.49357374e+03 -6.45575499e-08 3.9534e-06 0.44 GE9 -3.49357374e+03 -5.59937539e-10 3.5994e-07 0.44 - GE10 -3.49357374e+03 -1.16009159e-11 6.2691e-08 0.45 + GE10 -3.49357374e+03 -1.16009159e-11 6.2691e-08 0.46 ---------------------------------------------------------------- Stress_x Stress_y Stress_z ---------------------------------------------------------------- @@ -195,25 +195,25 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -8.523319 kbar ETOT DIFF (eV) : -0.131117 LARGEST GRAD (eV/Angstrom) : 0.376977 - DONE(35.637761 SEC) : SETUP UNITCELL + DONE(35.671184 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 6 (CELL_CHANGE# 6 IONS_CHANGE# 1) ================================================================ - DONE(35.685762 SEC) : LOCAL POTENTIAL - DONE(35.733039 SEC) : SYMMETRY - DONE(35.733291 SEC) : INIT K-POINTS - DONE(35.923519 SEC) : INIT SCF + DONE(35.719412 SEC) : LOCAL POTENTIAL + DONE(35.767032 SEC) : SYMMETRY + DONE(35.767329 SEC) : INIT K-POINTS + DONE(35.958620 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s GE1 -3.49358293e+03 0.00000000e+00 4.9085e-03 0.56 GE2 -3.49358911e+03 -6.17842520e-03 3.0945e-03 0.45 - GE3 -3.49359199e+03 -2.87428939e-03 5.3022e-04 0.44 - GE4 -3.49359200e+03 -1.33977036e-05 2.0885e-04 0.45 + GE3 -3.49359199e+03 -2.87428939e-03 5.3022e-04 0.45 + GE4 -3.49359200e+03 -1.33977036e-05 2.0885e-04 0.44 GE5 -3.49359200e+03 -3.12964326e-06 6.4650e-05 0.44 - GE6 -3.49359200e+03 -1.19015575e-06 3.7295e-05 0.44 - GE7 -3.49359200e+03 -1.67427511e-07 4.1332e-06 0.45 - GE8 -3.49359200e+03 -2.91105649e-09 1.4989e-06 0.45 - GE9 -3.49359200e+03 -7.34724671e-11 1.3845e-07 0.45 + GE6 -3.49359200e+03 -1.19015575e-06 3.7295e-05 0.45 + GE7 -3.49359200e+03 -1.67427511e-07 4.1332e-06 0.44 + GE8 -3.49359200e+03 -2.91105649e-09 1.4989e-06 0.44 + GE9 -3.49359200e+03 -7.34724671e-11 1.3845e-07 0.44 GE10 -3.49359200e+03 -3.86697195e-12 2.5324e-08 0.46 ---------------------------------------------------------------- Stress_x Stress_y Stress_z @@ -225,17 +225,17 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -7.657218 kbar ETOT DIFF (eV) : -0.018262 LARGEST GRAD (eV/Angstrom) : 0.245704 - DONE(41.654777 SEC) : SETUP UNITCELL + DONE(41.696646 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 7 (CELL_CHANGE# 7 IONS_CHANGE# 1) ================================================================ - DONE(41.702745 SEC) : LOCAL POTENTIAL - DONE(41.749411 SEC) : SYMMETRY - DONE(41.749707 SEC) : INIT K-POINTS - DONE(41.942735 SEC) : INIT SCF + DONE(41.744879 SEC) : LOCAL POTENTIAL + DONE(41.792911 SEC) : SYMMETRY + DONE(41.793211 SEC) : INIT K-POINTS + DONE(41.982517 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49361146e+03 0.00000000e+00 1.6489e-03 0.57 + GE1 -3.49361146e+03 0.00000000e+00 1.6489e-03 0.56 GE2 -3.49361143e+03 2.93154115e-05 5.2582e-04 0.45 GE3 -3.49361158e+03 -1.52449577e-04 4.7654e-04 0.45 GE4 -3.49361162e+03 -3.76457368e-05 6.1787e-05 0.45 @@ -254,24 +254,24 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -4.989422 kbar ETOT DIFF (eV) : -0.019617 LARGEST GRAD (eV/Angstrom) : 0.188156 - DONE(47.263142 SEC) : SETUP UNITCELL + DONE(47.309736 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 8 (CELL_CHANGE# 8 IONS_CHANGE# 1) ================================================================ - DONE(47.311451 SEC) : LOCAL POTENTIAL - DONE(47.359360 SEC) : SYMMETRY - DONE(47.359651 SEC) : INIT K-POINTS - DONE(47.551059 SEC) : INIT SCF + DONE(47.357882 SEC) : LOCAL POTENTIAL + DONE(47.405035 SEC) : SYMMETRY + DONE(47.405298 SEC) : INIT K-POINTS + DONE(47.598198 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49361742e+03 0.00000000e+00 2.3765e-03 0.56 + GE1 -3.49361742e+03 0.00000000e+00 2.3765e-03 0.57 GE2 -3.49361728e+03 1.40810776e-04 7.7857e-04 0.45 GE3 -3.49361768e+03 -4.02919918e-04 7.7868e-04 0.45 GE4 -3.49361777e+03 -9.09439622e-05 1.2842e-04 0.45 GE5 -3.49361777e+03 -2.78720511e-07 3.4898e-05 0.45 GE6 -3.49361777e+03 -2.72376357e-07 2.2620e-05 0.45 GE7 -3.49361777e+03 -9.94329966e-08 2.4074e-06 0.45 - GE8 -3.49361777e+03 -3.35653165e-10 5.4009e-07 0.46 + GE8 -3.49361777e+03 -3.35653165e-10 5.4009e-07 0.45 GE9 -3.49361777e+03 -2.62954093e-11 4.7649e-08 0.47 ---------------------------------------------------------------- Stress_x Stress_y Stress_z @@ -283,23 +283,23 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -1.474947 kbar ETOT DIFF (eV) : -0.006152 LARGEST GRAD (eV/Angstrom) : 0.109536 - DONE(52.901662 SEC) : SETUP UNITCELL + DONE(52.962191 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 9 (CELL_CHANGE# 9 IONS_CHANGE# 1) ================================================================ - DONE(52.950204 SEC) : LOCAL POTENTIAL - DONE(52.997633 SEC) : SYMMETRY - DONE(52.997926 SEC) : INIT K-POINTS - DONE(53.188151 SEC) : INIT SCF + DONE(53.010541 SEC) : LOCAL POTENTIAL + DONE(53.058116 SEC) : SYMMETRY + DONE(53.058406 SEC) : INIT K-POINTS + DONE(53.247544 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49362035e+03 0.00000000e+00 2.4512e-04 0.58 + GE1 -3.49362035e+03 0.00000000e+00 2.4512e-04 0.57 GE2 -3.49362037e+03 -2.48329313e-05 7.2925e-05 0.46 - GE3 -3.49362037e+03 -6.55724754e-07 3.8037e-05 0.45 + GE3 -3.49362037e+03 -6.55724754e-07 3.8037e-05 0.46 GE4 -3.49362037e+03 -5.80929009e-07 1.6711e-05 0.46 GE5 -3.49362037e+03 -2.57153635e-08 3.6612e-06 0.46 - GE6 -3.49362037e+03 -1.05026958e-09 6.0954e-07 0.45 - GE7 -3.49362037e+03 -1.85614654e-11 2.0738e-07 0.45 + GE6 -3.49362037e+03 -1.05026958e-09 6.0954e-07 0.46 + GE7 -3.49362037e+03 -1.85614654e-11 2.0738e-07 0.46 GE8 -3.49362037e+03 -1.70146766e-11 2.8883e-08 0.47 ---------------------------------------------------------------- Stress_x Stress_y Stress_z @@ -311,25 +311,25 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 3.038331 kbar ETOT DIFF (eV) : -0.002600 LARGEST GRAD (eV/Angstrom) : 0.042246 - DONE(58.131729 SEC) : SETUP UNITCELL + DONE(58.190095 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 10 (CELL_CHANGE# 10 IONS_CHANGE# 1) ================================================================ - DONE(58.179839 SEC) : LOCAL POTENTIAL - DONE(58.227761 SEC) : SYMMETRY - DONE(58.228062 SEC) : INIT K-POINTS - DONE(58.418427 SEC) : INIT SCF + DONE(58.238031 SEC) : LOCAL POTENTIAL + DONE(58.284707 SEC) : SYMMETRY + DONE(58.285014 SEC) : INIT K-POINTS + DONE(58.476999 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49362036e+03 0.00000000e+00 1.1599e-03 0.56 - GE2 -3.49362086e+03 -4.98276549e-04 4.3942e-04 0.45 - GE3 -3.49362090e+03 -3.76626340e-05 2.0554e-04 0.45 - GE4 -3.49362091e+03 -1.25609558e-05 7.0598e-05 0.46 - GE5 -3.49362091e+03 -2.81095605e-07 2.3484e-05 0.45 + GE1 -3.49362036e+03 0.00000000e+00 1.1599e-03 0.57 + GE2 -3.49362086e+03 -4.98276549e-04 4.3942e-04 0.51 + GE3 -3.49362090e+03 -3.76626340e-05 2.0554e-04 0.46 + GE4 -3.49362091e+03 -1.25609558e-05 7.0598e-05 0.45 + GE5 -3.49362091e+03 -2.81095605e-07 2.3484e-05 0.46 GE6 -3.49362091e+03 -3.30316744e-09 8.6682e-06 0.46 GE7 -3.49362091e+03 -4.13704127e-08 1.6223e-06 0.46 - GE8 -3.49362091e+03 -1.33797230e-10 3.9939e-07 0.45 - GE9 -3.49362091e+03 -1.16009159e-11 4.8321e-08 0.46 + GE8 -3.49362091e+03 -1.33797230e-10 3.9939e-07 0.46 + GE9 -3.49362091e+03 -1.16009159e-11 4.8321e-08 0.47 ---------------------------------------------------------------- Stress_x Stress_y Stress_z ---------------------------------------------------------------- @@ -340,24 +340,24 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.528358 kbar ETOT DIFF (eV) : -0.000536 LARGEST GRAD (eV/Angstrom) : 0.021633 - DONE(63.793212 SEC) : SETUP UNITCELL + DONE(63.920984 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 11 (CELL_CHANGE# 11 IONS_CHANGE# 1) ================================================================ - DONE(63.841398 SEC) : LOCAL POTENTIAL - DONE(63.889382 SEC) : SYMMETRY - DONE(63.889676 SEC) : INIT K-POINTS - DONE(64.078953 SEC) : INIT SCF + DONE(63.969278 SEC) : LOCAL POTENTIAL + DONE(64.016910 SEC) : SYMMETRY + DONE(64.017207 SEC) : INIT K-POINTS + DONE(64.208964 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49362094e+03 0.00000000e+00 2.8839e-04 0.57 - GE2 -3.49362096e+03 -1.42951682e-05 1.3369e-04 0.45 + GE1 -3.49362094e+03 0.00000000e+00 2.8839e-04 0.63 + GE2 -3.49362096e+03 -1.42951682e-05 1.3369e-04 0.46 GE3 -3.49362096e+03 -6.78541513e-06 4.6857e-05 0.45 GE4 -3.49362097e+03 -4.75053637e-07 7.7109e-06 0.46 - GE5 -3.49362097e+03 -1.39033110e-08 6.3933e-06 0.45 + GE5 -3.49362097e+03 -1.39033110e-08 6.3933e-06 0.46 GE6 -3.49362097e+03 -1.42660329e-08 9.6883e-07 0.46 - GE7 -3.49362097e+03 -1.38437596e-10 1.4800e-07 0.46 - GE8 -3.49362097e+03 -2.32018317e-12 2.8530e-08 0.46 + GE7 -3.49362097e+03 -1.38437596e-10 1.4800e-07 0.45 + GE8 -3.49362097e+03 -2.32018317e-12 2.8530e-08 0.47 ---------------------------------------------------------------- Stress_x Stress_y Stress_z ---------------------------------------------------------------- @@ -377,38 +377,38 @@ -------------------------------------------------------------------- CLASS_NAME NAME TIME/s CALLS AVG/s PER/% -------------------------------------------------------------------- - total 69.01 115 0.60 100.00 - Driver atomic_world 69.01 1 69.01 100.00 - ESolver_KS_LCAO before_all_runners 1.00 1 1.00 1.46 - Charge atomic_rho 1.13 22 0.05 1.64 - Relax_Driver relax_driver 67.97 1 67.97 98.49 - ESolver_KS runner 55.94 11 5.09 81.05 - ESolver_KS_LCAO before_scf 3.02 11 0.27 4.38 - Symmetry_rho begin 1.02 116 0.01 1.48 + total 69.20 115 0.60 100.00 + Driver atomic_world 69.20 1 69.20 100.00 + ESolver_KS_LCAO before_all_runners 1.00 1 1.00 1.45 + Charge atomic_rho 1.18 22 0.05 1.71 + Relax_Driver relax_driver 68.16 1 68.16 98.50 + ESolver_KS runner 56.09 11 5.10 81.06 + ESolver_KS_LCAO before_scf 3.07 11 0.28 4.43 + Symmetry_rho begin 1.01 116 0.01 1.47 Symmetry rhog_symmetry 0.72 116 0.01 1.04 - HSolverLCAO solve 50.53 105 0.48 73.22 - HamiltLCAO updateHk 27.70 315 0.09 40.14 - OperatorLCAO init 27.70 1575 0.02 40.14 - Veff contributeHR 26.71 105 0.25 38.70 - Gint cal_gint_vl 26.71 105 0.25 38.70 - Gint hr_gint_to_hR 5.56 105 0.05 8.05 - HSolverLCAO hamiltSolvePsiK 3.13 315 0.01 4.54 - DiagoElpa elpa_solve 2.48 315 0.01 3.60 - LCAO_domain dm2rho 19.39 105 0.18 28.10 - Gint cal_gint_rho 17.10 105 0.16 24.78 - Gint dm_2d_to_gint 1.66 116 0.01 2.41 - ESolver_KS_LCAO cal_force 12.01 11 1.09 17.40 - Force_Stress_LCAO getForceStress 12.01 11 1.09 17.40 - Forces cal_force_cc 0.71 11 0.06 1.03 + HSolverLCAO solve 50.61 105 0.48 73.14 + HamiltLCAO updateHk 27.88 315 0.09 40.28 + OperatorLCAO init 27.87 1575 0.02 40.28 + Veff contributeHR 26.89 105 0.26 38.85 + Gint cal_gint_vl 26.89 105 0.26 38.85 + Gint hr_gint_to_hR 4.51 105 0.04 6.51 + HSolverLCAO hamiltSolvePsiK 3.12 315 0.01 4.51 + DiagoElpa elpa_solve 2.47 315 0.01 3.57 + LCAO_domain dm2rho 19.32 105 0.18 27.92 + Gint cal_gint_rho 17.13 105 0.16 24.75 + Gint dm_2d_to_gint 1.66 116 0.01 2.40 + ESolver_KS_LCAO cal_force 12.05 11 1.10 17.41 + Force_Stress_LCAO getForceStress 12.04 11 1.09 17.41 + Forces cal_force_cc 0.72 11 0.07 1.03 Forces cal_force_scc 0.74 11 0.07 1.07 - Stress stress_loc 2.21 11 0.20 3.20 - Stress stress_cc 2.86 11 0.26 4.15 + Stress stress_loc 2.22 11 0.20 3.20 + Stress stress_cc 2.87 11 0.26 4.14 Nonlocal cal_force_stress 1.02 11 0.09 1.48 - Gint cal_gint_fvl 3.48 11 0.32 5.04 + Gint cal_gint_fvl 3.58 11 0.33 5.18 -------------------------------------------------------------------- - START Time : Fri Jun 26 12:59:42 2026 - FINISH Time : Fri Jun 26 13:00:51 2026 + START Time : Tue Jun 30 13:42:55 2026 + FINISH Time : Tue Jun 30 13:44:04 2026 TOTAL Time : 69 SEE INFORMATION IN : OUT.CaOMgO/ diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/5/INPUT b/interfaces/ATAT_interface/examples/CaO-MgO_maps/5/INPUT deleted file mode 100644 index b2e869024c5..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/5/INPUT +++ /dev/null @@ -1,9 +0,0 @@ -INPUT_PARAMETERS -suffix CaOMgO -calculation cell-relax -ecutwfc 100 -basis_type lcao -kspacing 0.5 -scf_nmax 100 -pseudo_dir /home/chenshengjun/ABACUS-pot/apns-pseudopotentials-v1 -orbital_dir /home/chenshengjun/ABACUS-pot/apns-orbitals-efficiency-v1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/5/KPT b/interfaces/ATAT_interface/examples/CaO-MgO_maps/5/KPT deleted file mode 100644 index a50ead0ddd2..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/5/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -3 3 1 0 0 0 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/5/STRU b/interfaces/ATAT_interface/examples/CaO-MgO_maps/5/STRU deleted file mode 100644 index 0310b80a213..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/5/STRU +++ /dev/null @@ -1,38 +0,0 @@ -ATOMIC_SPECIES -Ca 40.078 Ca.upf -Mg 24.305 Mg.PD04.PBE.UPF -O 15.999 O.upf - -NUMERICAL_ORBITAL -Ca_gga_10au_100Ry_4s2p1d.orb -Mg_gga_9au_100Ry_2s1p.orb -O_gga_6au_100Ry_2s2p1d.orb - -LATTICE_CONSTANT -1.889726 - -LATTICE_VECTORS --2.097000000 0.000000000 -2.097000000 -0.000000000 -2.097000000 2.097000000 --4.194000000 4.194000000 4.194000000 - -ATOMIC_POSITIONS -Direct - -Ca -0.0 -1 -0.333333333 0.666666667 0.333333333 1 1 1 - -Mg -0.0 -2 -1.000000000 1.000000000 1.000000000 1 1 1 -0.666666667 0.333333333 0.666666667 1 1 1 - -O -0.0 -3 -0.333333333 0.666666667 0.833333333 1 1 1 -1.000000000 1.000000000 0.500000000 1 1 1 -0.666666667 0.333333333 0.166666667 1 1 1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/5/energy b/interfaces/ATAT_interface/examples/CaO-MgO_maps/5/energy deleted file mode 100644 index 1fc14e5332e..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/5/energy +++ /dev/null @@ -1 +0,0 @@ --2466.7855725250287833 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/5/log.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/5/log.out deleted file mode 100644 index 11994e42786..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/5/log.out +++ /dev/null @@ -1,383 +0,0 @@ - - ABACUS v3.11.0-beta.4 - - Atomic-orbital Based Ab-initio Computation at UStc - - Website: http://abacus.ustc.edu.cn/ - Documentation: https://abacus.deepmodeling.com/ - Repository: https://github.com/abacusmodeling/abacus-develop - https://github.com/deepmodeling/abacus-develop - Commit: unknown - - Fri Jun 26 13:15:30 2026 - MAKE THE DIR : OUT.CaOMgO/ - RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz (x2) - WARNING: some of potential function is set to zero cause of less than 1e-30. - WARNING: some of potential function is set to zero cause of less than 1e-30. - WARNING: some of potential function is set to zero cause of less than 1e-30. - -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - Warning: the number of valence electrons in pseudopotential > 2 for Ca: [Ar] 4s2 - Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. - If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - - UNIFORM GRID DIM : 36 * 36 * 90 - UNIFORM GRID DIM(BIG): 9 * 9 * 45 - DONE(0.1971 SEC) : SYMMETRY - DONE(0.197194 SEC) : SETUP UNITCELL - DONE(0.34077 SEC) : INIT K-POINTS - ---------------------------------------------------------------- - Cell relaxation calculations - ---------------------------------------------------------------- - SPIN KPOINTS PROCESSES THREADS/PROC THREADS/TOTAL - 1 3 24 1 24 - ---------------------------------------------------------------- - Use Systematically Improvable Atomic bases - ---------------------------------------------------------------- - TOTAL NBASE 64 - ELEMENT ORBITALS NBASE NATOM - Ca 4s2p1d-10au 15 1 - Mg 2s1p-9au 5 2 - O 2s2p1d-6au 13 3 - ---------------------------------------------------------------- - Initial plane wave basis and FFT box - ---------------------------------------------------------------- - DONE(0.346333 SEC) : INIT PLANEWAVE - START CHARGE : ATOMIC - DONE(1.00861 SEC) : CHARGE - DONE(1.03196 SEC) : POTENTIALS - - ================================================================ - RELAX STEP: 1 (CELL_CHANGE# 1 IONS_CHANGE# 1) - ================================================================ - DONE(1.19438 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.45793894e+03 0.00000000e+00 1.7332e-01 0.64 - GE2 -2.46219883e+03 -4.25988861e+00 1.4168e-01 0.55 - GE3 -2.46500077e+03 -2.80193641e+00 2.2492e-02 0.55 - GE4 -2.46499379e+03 6.98190303e-03 1.3428e-02 0.59 - GE5 -2.46501010e+03 -1.63121636e-02 3.3742e-03 0.55 - GE6 -2.46501183e+03 -1.73605673e-03 7.6847e-04 0.55 - GE7 -2.46501188e+03 -4.14306497e-05 2.1532e-04 0.55 - GE8 -2.46501188e+03 -1.35047654e-06 5.4046e-05 0.55 - GE9 -2.46501188e+03 -3.46080069e-07 6.8958e-06 0.55 - GE10 -2.46501188e+03 -2.40100288e-09 6.9917e-07 0.55 - GE11 -2.46501188e+03 -6.72853120e-11 5.6648e-08 0.56 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 434.2558745463 12.2008568075 12.2008568075 - 12.2008568075 434.2558745463 -12.2008568075 - 12.2008568075 -12.2008568075 434.2558745463 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 434.255875 kbar - ETOT DIFF (eV) : 0.000000 - LARGEST GRAD (eV/Angstrom) : 2.061133 - DONE(8.245471 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 2 (CELL_CHANGE# 2 IONS_CHANGE# 1) - ================================================================ - DONE(8.293706 SEC) : LOCAL POTENTIAL - DONE(8.341506 SEC) : SYMMETRY - DONE(8.341800 SEC) : INIT K-POINTS - DONE(8.532371 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.46561624e+03 0.00000000e+00 3.8883e-02 0.39 - GE2 -2.46593181e+03 -3.15571191e-01 2.3724e-02 0.32 - GE3 -2.46601616e+03 -8.43526329e-02 6.2121e-03 0.31 - GE4 -2.46601727e+03 -1.10633693e-03 2.4731e-03 0.31 - GE5 -2.46601803e+03 -7.64722715e-04 1.8639e-03 0.31 - GE6 -2.46601802e+03 1.89811061e-05 7.6144e-04 0.31 - GE7 -2.46601805e+03 -3.12912242e-05 1.1759e-04 0.31 - GE8 -2.46601805e+03 -1.29441047e-06 9.1585e-06 0.31 - GE9 -2.46601805e+03 -7.65196410e-09 1.0173e-06 0.31 - GE10 -2.46601805e+03 -7.34724671e-11 2.0907e-07 0.31 - GE11 -2.46601805e+03 -5.41376073e-12 2.4805e-08 0.33 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -156.6421768830 -2.9352143407 -2.9352143407 - -2.9352143407 -156.6421768830 2.9352143407 - -2.9352143407 2.9352143407 -156.6421768830 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -156.642177 kbar - ETOT DIFF (eV) : -1.006170 - LARGEST GRAD (eV/Angstrom) : 0.549483 - DONE(13.069056 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 3 (CELL_CHANGE# 3 IONS_CHANGE# 1) - ================================================================ - DONE(13.117276 SEC) : LOCAL POTENTIAL - DONE(13.164893 SEC) : SYMMETRY - DONE(13.165179 SEC) : INIT K-POINTS - DONE(13.369459 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.46540852e+03 0.00000000e+00 5.9326e-02 0.49 - GE2 -2.46650965e+03 -1.10112840e+00 4.0629e-02 0.40 - GE3 -2.46672773e+03 -2.18083642e-01 9.1219e-03 0.40 - GE4 -2.46672592e+03 1.80905760e-03 3.1357e-03 0.40 - GE5 -2.46672709e+03 -1.16398784e-03 2.2070e-03 0.40 - GE6 -2.46672723e+03 -1.47438274e-04 6.7645e-04 0.41 - GE7 -2.46672726e+03 -2.51641850e-05 1.4280e-04 0.40 - GE8 -2.46672726e+03 -1.57970831e-06 1.1512e-05 0.40 - GE9 -2.46672726e+03 -6.31205832e-09 2.2388e-06 0.40 - GE10 -2.46672726e+03 -4.94199015e-10 1.9950e-07 0.40 - GE11 -2.46672726e+03 3.09357756e-12 4.2290e-08 0.42 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -12.6576545660 -2.0111496141 -2.0111496141 - -2.0111496141 -12.6576545660 2.0111496141 - -2.0111496141 2.0111496141 -12.6576545660 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -12.657655 kbar - ETOT DIFF (eV) : -0.709211 - LARGEST GRAD (eV/Angstrom) : 0.484248 - DONE(18.979101 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 4 (CELL_CHANGE# 4 IONS_CHANGE# 1) - ================================================================ - DONE(19.027352 SEC) : LOCAL POTENTIAL - DONE(19.075106 SEC) : SYMMETRY - DONE(19.075414 SEC) : INIT K-POINTS - DONE(19.280570 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.46666050e+03 0.00000000e+00 1.6082e-02 0.48 - GE2 -2.46671662e+03 -5.61185387e-02 7.9217e-03 0.47 - GE3 -2.46672697e+03 -1.03539626e-02 2.2440e-03 0.43 - GE4 -2.46672720e+03 -2.28453895e-04 8.5536e-04 0.40 - GE5 -2.46672726e+03 -5.73299597e-05 4.8440e-04 0.40 - GE6 -2.46672726e+03 2.10277969e-06 1.9231e-04 0.40 - GE7 -2.46672726e+03 -2.43924801e-06 2.7789e-05 0.40 - GE8 -2.46672726e+03 -6.97303983e-08 1.9909e-06 0.40 - GE9 -2.46672726e+03 -2.81515558e-10 3.0777e-07 0.40 - GE10 -2.46672726e+03 -3.09357756e-12 2.2995e-08 0.41 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -12.6576779190 -2.0111548412 -2.0111548412 - -2.0111548412 -12.6576779190 2.0111548412 - -2.0111548412 2.0111548412 -12.6576779190 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -12.657678 kbar - ETOT DIFF (eV) : -0.000000 - LARGEST GRAD (eV/Angstrom) : 0.484249 - DONE(24.557406 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 5 (CELL_CHANGE# 5 IONS_CHANGE# 1) - ================================================================ - DONE(24.605679 SEC) : LOCAL POTENTIAL - DONE(24.653692 SEC) : SYMMETRY - DONE(24.654003 SEC) : INIT K-POINTS - DONE(24.860312 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.46677291e+03 0.00000000e+00 3.4060e-03 0.49 - GE2 -2.46677299e+03 -7.97721882e-05 1.9988e-03 0.41 - GE3 -2.46677293e+03 5.90475902e-05 7.9729e-04 0.41 - GE4 -2.46677301e+03 -8.75361367e-05 1.6734e-04 0.41 - GE5 -2.46677302e+03 -8.04470150e-07 6.4921e-05 0.41 - GE6 -2.46677302e+03 -3.85736253e-07 2.3340e-05 0.40 - GE7 -2.46677302e+03 -7.47060311e-08 1.7958e-06 0.41 - GE8 -2.46677302e+03 -1.82134379e-10 9.3753e-08 0.42 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -11.2951613641 -0.9012412598 -0.9012412598 - -0.9012412598 -11.2951613641 0.9012412598 - -0.9012412598 0.9012412598 -11.2951613641 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -11.295161 kbar - ETOT DIFF (eV) : -0.045757 - LARGEST GRAD (eV/Angstrom) : 0.156550 - DONE(29.293600 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 6 (CELL_CHANGE# 6 IONS_CHANGE# 1) - ================================================================ - DONE(29.342018 SEC) : LOCAL POTENTIAL - DONE(29.389904 SEC) : SYMMETRY - DONE(29.390199 SEC) : INIT K-POINTS - DONE(29.595386 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.46677674e+03 0.00000000e+00 2.1285e-03 0.49 - GE2 -2.46677678e+03 -4.48979987e-05 1.2788e-03 0.41 - GE3 -2.46677675e+03 2.58767183e-05 5.0844e-04 0.41 - GE4 -2.46677679e+03 -3.30173995e-05 1.0424e-04 0.41 - GE5 -2.46677679e+03 -3.58242469e-07 4.3148e-05 0.41 - GE6 -2.46677679e+03 -1.81291766e-07 1.3988e-05 0.41 - GE7 -2.46677679e+03 -2.62215501e-08 1.1049e-06 0.41 - GE8 -2.46677679e+03 -7.15389811e-11 6.6497e-08 0.42 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -10.4068688951 -0.2671334555 -0.2671334555 - -0.2671334555 -10.4068688951 0.2671334555 - -0.2671334555 0.2671334555 -10.4068688951 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -10.406869 kbar - ETOT DIFF (eV) : -0.003772 - LARGEST GRAD (eV/Angstrom) : 0.178288 - DONE(34.043008 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 7 (CELL_CHANGE# 7 IONS_CHANGE# 1) - ================================================================ - DONE(34.091018 SEC) : LOCAL POTENTIAL - DONE(34.138319 SEC) : SYMMETRY - DONE(34.138600 SEC) : INIT K-POINTS - DONE(34.344935 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.46678257e+03 0.00000000e+00 1.4692e-03 0.50 - GE2 -2.46678298e+03 -4.06963716e-04 7.2056e-04 0.41 - GE3 -2.46678294e+03 3.47583841e-05 3.8558e-04 0.41 - GE4 -2.46678294e+03 1.93877522e-06 1.7769e-04 0.42 - GE5 -2.46678294e+03 -3.22804223e-06 2.9677e-05 0.41 - GE6 -2.46678294e+03 -4.01496097e-08 2.7921e-05 0.41 - GE7 -2.46678294e+03 -7.37230469e-08 1.8116e-06 0.41 - GE8 -2.46678294e+03 -2.13456852e-10 2.0937e-07 0.41 - GE9 -2.46678294e+03 -1.93348598e-12 1.5546e-08 0.43 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -3.7238463993 -0.1780986576 -0.1780986576 - -0.1780986576 -3.7238463993 0.1780986576 - -0.1780986576 0.1780986576 -3.7238463993 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -3.723846 kbar - ETOT DIFF (eV) : -0.006155 - LARGEST GRAD (eV/Angstrom) : 0.108406 - DONE(39.250511 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 8 (CELL_CHANGE# 8 IONS_CHANGE# 1) - ================================================================ - DONE(39.298567 SEC) : LOCAL POTENTIAL - DONE(39.346500 SEC) : SYMMETRY - DONE(39.346792 SEC) : INIT K-POINTS - DONE(39.552668 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.46678522e+03 0.00000000e+00 5.9688e-05 0.50 - GE2 -2.46678522e+03 -8.71502562e-07 2.5015e-05 0.42 - GE3 -2.46678522e+03 -4.54373071e-08 8.8548e-06 0.42 - GE4 -2.46678522e+03 -2.81886787e-08 5.5044e-06 0.42 - GE5 -2.46678522e+03 -1.25831267e-09 1.5784e-06 0.42 - GE6 -2.46678522e+03 1.29156863e-10 9.8176e-07 0.42 - GE7 -2.46678522e+03 -7.57926503e-11 1.0512e-07 0.41 - GE8 -2.46678522e+03 -1.93348598e-12 7.5154e-09 0.43 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 3.5101952762 -0.0513505148 -0.0513505148 - -0.0513505148 3.5101952762 0.0513505148 - -0.0513505148 0.0513505148 3.5101952762 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 3.510195 kbar - ETOT DIFF (eV) : -0.002278 - LARGEST GRAD (eV/Angstrom) : 0.033842 - DONE(44.071817 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 9 (CELL_CHANGE# 9 IONS_CHANGE# 1) - ================================================================ - DONE(44.120692 SEC) : LOCAL POTENTIAL - DONE(44.168074 SEC) : SYMMETRY - DONE(44.168329 SEC) : INIT K-POINTS - DONE(44.373039 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.46678530e+03 0.00000000e+00 1.0468e-03 0.50 - GE2 -2.46678552e+03 -2.20959870e-04 3.1932e-04 0.42 - GE3 -2.46678556e+03 -3.32177307e-05 2.4063e-04 0.41 - GE4 -2.46678556e+03 -6.78096579e-06 3.7449e-05 0.41 - GE5 -2.46678556e+03 -7.45231234e-08 2.3299e-05 0.42 - GE6 -2.46678556e+03 6.71731698e-09 1.0910e-05 0.41 - GE7 -2.46678556e+03 -8.84801852e-09 1.5335e-06 0.41 - GE8 -2.46678556e+03 -2.00309147e-10 8.9370e-08 0.43 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 0.5342151084 -0.0100102169 -0.0100102169 - -0.0100102169 0.5342151084 0.0100102169 - -0.0100102169 0.0100102169 0.5342151084 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.534215 kbar - ETOT DIFF (eV) : -0.000341 - LARGEST GRAD (eV/Angstrom) : 0.009039 - DONE(48.884063 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 10 (CELL_CHANGE# 10 IONS_CHANGE# 1) - ================================================================ - DONE(48.932418 SEC) : LOCAL POTENTIAL - DONE(48.980367 SEC) : SYMMETRY - DONE(48.980678 SEC) : INIT K-POINTS - DONE(49.187164 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.46678554e+03 0.00000000e+00 3.0672e-04 0.50 - GE2 -2.46678557e+03 -2.94620308e-05 1.4937e-04 0.41 - GE3 -2.46678557e+03 -3.67109087e-06 6.3231e-05 0.41 - GE4 -2.46678557e+03 -4.29094676e-08 2.1801e-05 0.41 - GE5 -2.46678557e+03 -2.17760792e-08 1.5539e-05 0.42 - GE6 -2.46678557e+03 6.87238255e-09 6.2340e-06 0.41 - GE7 -2.46678557e+03 -2.87393355e-09 4.5906e-07 0.41 - GE8 -2.46678557e+03 -2.04949513e-11 4.6284e-08 0.42 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -0.0814902112 -0.0009529547 -0.0009529547 - -0.0009529547 -0.0814902112 0.0009529547 - -0.0009529547 0.0009529547 -0.0814902112 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.081490 kbar - ETOT DIFF (eV) : -0.000010 - LARGEST GRAD (eV/Angstrom) : 0.008435 - - ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Geometry relaxation thresholds are reached within 9 steps. - ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - - TIME STATISTICS --------------------------------------------------------------------- - CLASS_NAME NAME TIME/s CALLS AVG/s PER/% --------------------------------------------------------------------- - total 53.69 105 0.51 100.00 - Driver atomic_world 53.69 1 53.69 100.00 - ESolver_KS_LCAO before_all_runners 1.00 1 1.00 1.86 - Charge atomic_rho 1.02 20 0.05 1.90 - Relax_Driver relax_driver 52.66 1 52.66 98.07 - ESolver_KS runner 42.63 10 4.26 79.39 - ESolver_KS_LCAO before_scf 2.86 10 0.29 5.32 - Record_adj for_2d 0.59 10 0.06 1.11 - XC_Functional v_xc 0.54 122 0.00 1.01 - Symmetry_rho begin 0.97 102 0.01 1.80 - Symmetry rhog_symmetry 0.70 102 0.01 1.30 - HSolverLCAO solve 37.59 92 0.41 70.01 - HamiltLCAO updateHk 20.24 276 0.07 37.69 - OperatorLCAO init 20.24 1380 0.01 37.69 - Veff contributeHR 19.56 92 0.21 36.42 - Gint cal_gint_vl 19.56 92 0.21 36.42 - Gint hr_gint_to_hR 4.50 92 0.05 8.38 - HSolverLCAO hamiltSolvePsiK 2.32 276 0.01 4.32 - DiagoElpa elpa_solve 1.85 276 0.01 3.44 - LCAO_domain dm2rho 14.82 92 0.16 27.60 - Gint cal_gint_rho 12.40 92 0.13 23.09 - Gint dm_2d_to_gint 1.04 102 0.01 1.95 - ESolver_KS_LCAO cal_force 10.01 10 1.00 18.64 - Force_Stress_LCAO getForceStress 10.01 10 1.00 18.64 - Forces cal_force_cc 0.65 10 0.06 1.20 - Forces cal_force_scc 0.67 10 0.07 1.25 - Stress stress_loc 2.00 10 0.20 3.73 - Stress stress_cc 2.61 10 0.26 4.85 - Nonlocal cal_force_stress 0.63 10 0.06 1.17 - Gint cal_gint_fvl 2.61 10 0.26 4.87 --------------------------------------------------------------------- - - - START Time : Fri Jun 26 13:15:30 2026 - FINISH Time : Fri Jun 26 13:16:24 2026 - TOTAL Time : 54 - SEE INFORMATION IN : OUT.CaOMgO/ diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/5/str.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/5/str.out deleted file mode 100644 index e8518cb798f..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/5/str.out +++ /dev/null @@ -1,12 +0,0 @@ -4.194000 0.000000 0.000000 -0.000000 4.194000 0.000000 -0.000000 0.000000 4.194000 --0.500000 0.000000 -0.500000 -0.000000 -0.500000 0.500000 --1.000000 1.000000 1.000000 --1.500000 0.500000 1.000000 Mg --1.000000 0.500000 1.000000 O --1.000000 0.500000 0.500000 Mg --1.000000 -0.000000 0.500000 O --0.500000 0.000000 0.500000 Ca --0.500000 -0.000000 0.000000 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/5/str_relax.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/5/str_relax.out deleted file mode 100644 index c605bf39b07..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/5/str_relax.out +++ /dev/null @@ -1,12 +0,0 @@ --2.2344565 0 -2.2344565 -0 -2.2344565 2.2344565 --4.45782797 4.45782797 4.45782797 -1 0 0 -0 1 0 -0 0 1 -0.333333333 0.666666667 0.333333333 Ca -0 0 0.9907779588 Mg -0.666666667 0.333333333 0.6758887082 Mg -0.333333333 0.666666667 0.833333333 O -0 0 0.5197211862 O -0.666666667 0.333333333 0.1469454808 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/6/INPUT b/interfaces/ATAT_interface/examples/CaO-MgO_maps/6/INPUT index b2e869024c5..d97a6af3930 100644 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/6/INPUT +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/6/INPUT @@ -5,5 +5,5 @@ ecutwfc 100 basis_type lcao kspacing 0.5 scf_nmax 100 -pseudo_dir /home/chenshengjun/ABACUS-pot/apns-pseudopotentials-v1 -orbital_dir /home/chenshengjun/ABACUS-pot/apns-orbitals-efficiency-v1 +pseudo_dir ../../../../../tests/PP_ORB/PP +orbital_dir ../../../../../tests/PP_ORB/ORB diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/6/log.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/6/log.out index 80fbbc0fbc7..4b0e03af7c8 100644 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/6/log.out +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/6/log.out @@ -9,7 +9,7 @@ https://github.com/deepmodeling/abacus-develop Commit: unknown - Fri Jun 26 12:51:44 2026 + Tue Jun 30 13:36:18 2026 MAKE THE DIR : OUT.CaOMgO/ RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz (x2) WARNING: some of potential function is set to zero cause of less than 1e-30. @@ -24,9 +24,9 @@ UNIFORM GRID DIM : 64 * 64 * 64 UNIFORM GRID DIM(BIG): 16 * 16 * 16 - DONE(0.205055 SEC) : SYMMETRY - DONE(0.205153 SEC) : SETUP UNITCELL - DONE(0.345943 SEC) : INIT K-POINTS + DONE(0.216197 SEC) : SYMMETRY + DONE(0.216295 SEC) : SETUP UNITCELL + DONE(0.354797 SEC) : INIT K-POINTS ---------------------------------------------------------------- Cell relaxation calculations ---------------------------------------------------------------- @@ -43,27 +43,27 @@ ---------------------------------------------------------------- Initial plane wave basis and FFT box ---------------------------------------------------------------- - DONE(0.375278 SEC) : INIT PLANEWAVE + DONE(0.360713 SEC) : INIT PLANEWAVE START CHARGE : ATOMIC - DONE(1.03465 SEC) : CHARGE - DONE(1.06808 SEC) : POTENTIALS + DONE(0.99998 SEC) : CHARGE + DONE(1.03372 SEC) : POTENTIALS ================================================================ RELAX STEP: 1 (CELL_CHANGE# 1 IONS_CHANGE# 1) ================================================================ - DONE(1.28077 SEC) : INIT SCF + DONE(1.24725 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.48168771e+03 0.00000000e+00 1.4037e-01 1.93 - GE2 -3.48546869e+03 -3.78098169e+00 1.3001e-01 1.76 - GE3 -3.48947909e+03 -4.01040363e+00 1.7161e-02 1.75 - GE4 -3.48946675e+03 1.23430550e-02 7.2078e-03 1.76 - GE5 -3.48947601e+03 -9.25679322e-03 1.3024e-03 1.74 - GE6 -3.48947629e+03 -2.77172332e-04 5.2983e-04 1.74 - GE7 -3.48947632e+03 -3.71033979e-05 1.5410e-04 1.75 + GE1 -3.48168771e+03 0.00000000e+00 1.4037e-01 1.90 + GE2 -3.48546869e+03 -3.78098169e+00 1.3001e-01 1.79 + GE3 -3.48947909e+03 -4.01040363e+00 1.7161e-02 1.74 + GE4 -3.48946675e+03 1.23430550e-02 7.2078e-03 1.83 + GE5 -3.48947601e+03 -9.25679322e-03 1.3024e-03 1.73 + GE6 -3.48947629e+03 -2.77172332e-04 5.2983e-04 1.72 + GE7 -3.48947632e+03 -3.71033979e-05 1.5410e-04 1.85 GE8 -3.48947633e+03 -5.24572997e-06 3.6575e-05 1.74 - GE9 -3.48947633e+03 -5.18878030e-08 1.0649e-05 1.75 - GE10 -3.48947633e+03 -1.79520306e-08 7.7966e-07 1.75 - GE11 -3.48947633e+03 -7.96596222e-11 5.4946e-08 1.77 + GE9 -3.48947633e+03 -5.18878030e-08 1.0649e-05 1.76 + GE10 -3.48947633e+03 -1.79520306e-08 7.7966e-07 1.86 + GE11 -3.48947633e+03 -7.96596222e-11 5.4946e-08 1.75 ---------------------------------------------------------------- Stress_x Stress_y Stress_z ---------------------------------------------------------------- @@ -74,26 +74,26 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 787.051288 kbar ETOT DIFF (eV) : 0.000000 LARGEST GRAD (eV/Angstrom) : 2.114580 - DONE(22.887933 SEC) : SETUP UNITCELL + DONE(23.220472 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 2 (CELL_CHANGE# 2 IONS_CHANGE# 1) ================================================================ - DONE(22.980115 SEC) : LOCAL POTENTIAL - DONE(23.027331 SEC) : SYMMETRY - DONE(23.027684 SEC) : INIT K-POINTS - DONE(23.347501 SEC) : INIT SCF + DONE(23.313518 SEC) : LOCAL POTENTIAL + DONE(23.360675 SEC) : SYMMETRY + DONE(23.361007 SEC) : INIT K-POINTS + DONE(23.682542 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49331982e+03 0.00000000e+00 1.2596e-02 1.31 - GE2 -3.49335563e+03 -3.58043030e-02 2.8578e-03 1.21 - GE3 -3.49335623e+03 -6.05503862e-04 1.3851e-03 1.20 - GE4 -3.49335697e+03 -7.39264119e-04 7.6886e-04 1.21 + GE1 -3.49331982e+03 0.00000000e+00 1.2596e-02 1.30 + GE2 -3.49335563e+03 -3.58043030e-02 2.8578e-03 1.19 + GE3 -3.49335623e+03 -6.05503862e-04 1.3851e-03 1.19 + GE4 -3.49335697e+03 -7.39264119e-04 7.6886e-04 1.31 GE5 -3.49335714e+03 -1.71311608e-04 1.3705e-04 1.22 GE6 -3.49335715e+03 -4.34416016e-06 6.2488e-05 1.20 GE7 -3.49335715e+03 -1.42237979e-06 1.0193e-05 1.20 - GE8 -3.49335715e+03 -6.99612565e-09 1.9813e-06 1.20 - GE9 -3.49335715e+03 -6.34183400e-11 2.4200e-07 1.21 - GE10 -3.49335715e+03 -3.86697195e-12 2.1590e-08 1.21 + GE8 -3.49335715e+03 -6.99612565e-09 1.9813e-06 1.46 + GE9 -3.49335715e+03 -6.34183400e-11 2.4200e-07 1.20 + GE10 -3.49335715e+03 -3.86697195e-12 2.1590e-08 1.22 ---------------------------------------------------------------- Stress_x Stress_y Stress_z ---------------------------------------------------------------- @@ -104,26 +104,26 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 109.627023 kbar ETOT DIFF (eV) : -3.880821 LARGEST GRAD (eV/Angstrom) : 0.581304 - DONE(37.923105 SEC) : SETUP UNITCELL + DONE(38.687452 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 3 (CELL_CHANGE# 3 IONS_CHANGE# 1) ================================================================ - DONE(38.015450 SEC) : LOCAL POTENTIAL - DONE(38.062687 SEC) : SYMMETRY - DONE(38.063036 SEC) : INIT K-POINTS - DONE(38.376405 SEC) : INIT SCF + DONE(38.780723 SEC) : LOCAL POTENTIAL + DONE(38.827907 SEC) : SYMMETRY + DONE(38.828252 SEC) : INIT K-POINTS + DONE(39.141942 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49351353e+03 0.00000000e+00 1.0293e-02 1.23 - GE2 -3.49353586e+03 -2.23309699e-02 2.4382e-03 1.12 - GE3 -3.49353630e+03 -4.41305906e-04 1.3723e-03 1.11 - GE4 -3.49353713e+03 -8.21865092e-04 5.5195e-04 1.12 + GE1 -3.49351353e+03 0.00000000e+00 1.0293e-02 1.19 + GE2 -3.49353586e+03 -2.23309699e-02 2.4382e-03 1.07 + GE3 -3.49353630e+03 -4.41305906e-04 1.3723e-03 1.12 + GE4 -3.49353713e+03 -8.21865092e-04 5.5195e-04 1.26 GE5 -3.49353721e+03 -8.23617153e-05 8.1390e-05 1.12 - GE6 -3.49353721e+03 -5.69753460e-07 1.2655e-05 1.11 - GE7 -3.49353721e+03 -5.46789834e-09 3.6943e-06 1.11 - GE8 -3.49353721e+03 -1.74323096e-09 2.6135e-06 1.11 - GE9 -3.49353721e+03 -1.27996772e-09 2.2200e-07 1.11 - GE10 -3.49353721e+03 -3.86697195e-12 2.0361e-08 1.13 + GE6 -3.49353721e+03 -5.69753460e-07 1.2655e-05 1.10 + GE7 -3.49353721e+03 -5.46789834e-09 3.6943e-06 1.09 + GE8 -3.49353721e+03 -1.74323096e-09 2.6135e-06 1.16 + GE9 -3.49353721e+03 -1.27996772e-09 2.2200e-07 1.12 + GE10 -3.49353721e+03 -3.86697195e-12 2.0361e-08 1.12 ---------------------------------------------------------------- Stress_x Stress_y Stress_z ---------------------------------------------------------------- @@ -134,25 +134,25 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 32.055951 kbar ETOT DIFF (eV) : -0.180061 LARGEST GRAD (eV/Angstrom) : 0.388090 - DONE(51.943895 SEC) : SETUP UNITCELL + DONE(52.816254 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 4 (CELL_CHANGE# 4 IONS_CHANGE# 1) ================================================================ - DONE(52.036315 SEC) : LOCAL POTENTIAL - DONE(52.083515 SEC) : SYMMETRY - DONE(52.083874 SEC) : INIT K-POINTS - DONE(52.389822 SEC) : INIT SCF + DONE(52.909665 SEC) : LOCAL POTENTIAL + DONE(52.956947 SEC) : SYMMETRY + DONE(52.957325 SEC) : INIT K-POINTS + DONE(53.325112 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49341481e+03 0.00000000e+00 3.2981e-03 1.03 + GE1 -3.49341481e+03 0.00000000e+00 3.2981e-03 1.06 GE2 -3.49341718e+03 -2.36370415e-03 2.8038e-03 0.92 GE3 -3.49341853e+03 -1.35489452e-03 5.1237e-04 0.93 GE4 -3.49341854e+03 -1.22958300e-05 1.0921e-04 0.93 - GE5 -3.49341854e+03 -1.62969047e-06 2.6893e-05 0.93 - GE6 -3.49341854e+03 -1.49710592e-07 1.9064e-05 0.93 - GE7 -3.49341854e+03 -9.32945653e-08 3.3345e-06 0.92 - GE8 -3.49341854e+03 -1.07347141e-09 5.9987e-07 0.92 - GE9 -3.49341854e+03 -7.73394390e-12 6.9168e-08 0.93 + GE5 -3.49341854e+03 -1.62969047e-06 2.6893e-05 0.95 + GE6 -3.49341854e+03 -1.49710592e-07 1.9064e-05 1.02 + GE7 -3.49341854e+03 -9.32945653e-08 3.3345e-06 0.93 + GE8 -3.49341854e+03 -1.07347141e-09 5.9987e-07 0.94 + GE9 -3.49341854e+03 -7.73394390e-12 6.9168e-08 0.96 ---------------------------------------------------------------- Stress_x Stress_y Stress_z ---------------------------------------------------------------- @@ -163,26 +163,26 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -76.792829 kbar ETOT DIFF (eV) : 0.118665 LARGEST GRAD (eV/Angstrom) : 0.131619 - DONE(62.973822 SEC) : SETUP UNITCELL + DONE(64.250764 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 5 (CELL_CHANGE# 5 IONS_CHANGE# 1) ================================================================ - DONE(63.066244 SEC) : LOCAL POTENTIAL - DONE(63.113440 SEC) : SYMMETRY - DONE(63.113804 SEC) : INIT K-POINTS - DONE(63.423172 SEC) : INIT SCF + DONE(64.343287 SEC) : LOCAL POTENTIAL + DONE(64.390414 SEC) : SYMMETRY + DONE(64.390758 SEC) : INIT K-POINTS + DONE(64.700568 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49352946e+03 0.00000000e+00 9.9646e-03 1.15 - GE2 -3.49355245e+03 -2.29918854e-02 7.1672e-03 1.04 - GE3 -3.49356273e+03 -1.02791622e-02 1.3433e-03 1.04 - GE4 -3.49356274e+03 -1.03135839e-05 3.9598e-04 1.04 - GE5 -3.49356276e+03 -2.51036859e-05 7.2199e-05 1.03 + GE1 -3.49352946e+03 0.00000000e+00 9.9646e-03 1.13 + GE2 -3.49355245e+03 -2.29918854e-02 7.1672e-03 1.03 + GE3 -3.49356273e+03 -1.02791622e-02 1.3433e-03 1.03 + GE4 -3.49356274e+03 -1.03135839e-05 3.9598e-04 1.11 + GE5 -3.49356276e+03 -2.51036859e-05 7.2199e-05 1.04 GE6 -3.49356276e+03 -4.32683999e-07 3.8293e-05 1.04 - GE7 -3.49356276e+03 -4.52494496e-07 1.1601e-05 1.04 + GE7 -3.49356276e+03 -4.52494496e-07 1.1601e-05 1.03 GE8 -3.49356276e+03 -2.47973443e-08 1.6429e-06 1.03 - GE9 -3.49356276e+03 -4.40834802e-11 2.3617e-07 1.03 - GE10 -3.49356276e+03 -3.09357756e-12 1.8571e-08 1.04 + GE9 -3.49356276e+03 -4.40834802e-11 2.3617e-07 1.15 + GE10 -3.49356276e+03 -3.09357756e-12 1.8571e-08 1.06 ---------------------------------------------------------------- Stress_x Stress_y Stress_z ---------------------------------------------------------------- @@ -193,26 +193,26 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -7.472681 kbar ETOT DIFF (eV) : -0.144218 LARGEST GRAD (eV/Angstrom) : 0.283465 - DONE(76.165133 SEC) : SETUP UNITCELL + DONE(77.641030 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 6 (CELL_CHANGE# 6 IONS_CHANGE# 1) ================================================================ - DONE(76.258127 SEC) : LOCAL POTENTIAL - DONE(76.306886 SEC) : SYMMETRY - DONE(76.307250 SEC) : INIT K-POINTS - DONE(76.616228 SEC) : INIT SCF + DONE(77.734207 SEC) : LOCAL POTENTIAL + DONE(77.781462 SEC) : SYMMETRY + DONE(77.781793 SEC) : INIT K-POINTS + DONE(78.090713 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49356346e+03 0.00000000e+00 4.8587e-03 1.15 - GE2 -3.49356894e+03 -5.48475685e-03 3.2842e-03 1.04 - GE3 -3.49357131e+03 -2.36152972e-03 6.4036e-04 1.04 - GE4 -3.49357131e+03 -2.42222096e-06 2.1158e-04 1.05 + GE1 -3.49356346e+03 0.00000000e+00 4.8587e-03 1.23 + GE2 -3.49356894e+03 -5.48475685e-03 3.2842e-03 1.07 + GE3 -3.49357131e+03 -2.36152972e-03 6.4036e-04 1.03 + GE4 -3.49357131e+03 -2.42222096e-06 2.1158e-04 1.04 GE5 -3.49357131e+03 -6.60852513e-06 5.4704e-05 1.04 - GE6 -3.49357131e+03 -9.06931759e-07 3.1653e-05 1.04 + GE6 -3.49357131e+03 -9.06931759e-07 3.1653e-05 1.18 GE7 -3.49357132e+03 -2.51180710e-07 4.5951e-06 1.04 - GE8 -3.49357132e+03 -1.90719057e-09 7.8286e-07 1.04 - GE9 -3.49357132e+03 -1.08275215e-11 1.0570e-07 1.06 - GE10 -3.49357132e+03 3.09357756e-12 7.8770e-09 1.06 + GE8 -3.49357132e+03 -1.90719057e-09 7.8286e-07 1.03 + GE9 -3.49357132e+03 -1.08275215e-11 1.0570e-07 1.04 + GE10 -3.49357132e+03 3.09357756e-12 7.8770e-09 1.12 ---------------------------------------------------------------- Stress_x Stress_y Stress_z ---------------------------------------------------------------- @@ -223,25 +223,25 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -6.264908 kbar ETOT DIFF (eV) : -0.008553 LARGEST GRAD (eV/Angstrom) : 0.235610 - DONE(89.441713 SEC) : SETUP UNITCELL + DONE(91.242000 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 7 (CELL_CHANGE# 7 IONS_CHANGE# 1) ================================================================ - DONE(89.535022 SEC) : LOCAL POTENTIAL - DONE(89.582052 SEC) : SYMMETRY - DONE(89.582359 SEC) : INIT K-POINTS - DONE(89.892453 SEC) : INIT SCF + DONE(91.334391 SEC) : LOCAL POTENTIAL + DONE(91.381702 SEC) : SYMMETRY + DONE(91.382070 SEC) : INIT K-POINTS + DONE(91.699892 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49358527e+03 0.00000000e+00 2.0608e-03 1.15 + GE1 -3.49358527e+03 0.00000000e+00 2.0608e-03 1.14 GE2 -3.49358619e+03 -9.25013110e-04 8.1363e-04 1.04 - GE3 -3.49358636e+03 -1.68349987e-04 4.2227e-04 1.05 - GE4 -3.49358641e+03 -5.02941558e-05 8.4423e-05 1.05 + GE3 -3.49358636e+03 -1.68349987e-04 4.2227e-04 1.15 + GE4 -3.49358641e+03 -5.02941558e-05 8.4423e-05 1.04 GE5 -3.49358641e+03 -1.67500829e-06 4.8254e-05 1.04 - GE6 -3.49358641e+03 -7.97327853e-07 1.3919e-05 1.05 - GE7 -3.49358641e+03 -3.58924603e-08 2.2863e-06 1.05 - GE8 -3.49358641e+03 -3.30239405e-10 3.0543e-07 1.06 - GE9 -3.49358641e+03 -4.64036634e-12 2.6818e-08 1.10 + GE6 -3.49358641e+03 -7.97327853e-07 1.3919e-05 1.04 + GE7 -3.49358641e+03 -3.58924603e-08 2.2863e-06 1.14 + GE8 -3.49358641e+03 -3.30239405e-10 3.0543e-07 1.09 + GE9 -3.49358641e+03 -4.64036634e-12 2.6818e-08 1.09 ---------------------------------------------------------------- Stress_x Stress_y Stress_z ---------------------------------------------------------------- @@ -252,25 +252,25 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -1.932260 kbar ETOT DIFF (eV) : -0.015096 LARGEST GRAD (eV/Angstrom) : 0.084454 - DONE(101.788936 SEC) : SETUP UNITCELL + DONE(103.769951 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 8 (CELL_CHANGE# 8 IONS_CHANGE# 1) ================================================================ - DONE(101.881667 SEC) : LOCAL POTENTIAL - DONE(101.929239 SEC) : SYMMETRY - DONE(101.929596 SEC) : INIT K-POINTS - DONE(102.240239 SEC) : INIT SCF + DONE(103.863579 SEC) : LOCAL POTENTIAL + DONE(103.910698 SEC) : SYMMETRY + DONE(103.911039 SEC) : INIT K-POINTS + DONE(104.303897 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49358445e+03 0.00000000e+00 3.0180e-03 1.16 + GE1 -3.49358445e+03 0.00000000e+00 3.0180e-03 1.15 GE2 -3.49358635e+03 -1.90121831e-03 1.2457e-03 1.05 - GE3 -3.49358679e+03 -4.33983034e-04 6.0660e-04 1.06 + GE3 -3.49358679e+03 -4.33983034e-04 6.0660e-04 1.04 GE4 -3.49358689e+03 -9.95531666e-05 1.2079e-04 1.05 - GE5 -3.49358689e+03 -3.28147914e-06 7.7198e-05 1.06 - GE6 -3.49358689e+03 -2.00867770e-06 1.9399e-05 1.05 - GE7 -3.49358689e+03 -6.58924287e-08 3.2618e-06 1.06 + GE5 -3.49358689e+03 -3.28147914e-06 7.7198e-05 1.18 + GE6 -3.49358689e+03 -2.00867770e-06 1.9399e-05 1.07 + GE7 -3.49358689e+03 -6.58924287e-08 3.2618e-06 1.05 GE8 -3.49358689e+03 -6.43464133e-10 4.2469e-07 1.05 - GE9 -3.49358689e+03 -1.08275215e-11 3.5893e-08 1.07 + GE9 -3.49358689e+03 -1.08275215e-11 3.5893e-08 1.08 ---------------------------------------------------------------- Stress_x Stress_y Stress_z ---------------------------------------------------------------- @@ -281,24 +281,24 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.903822 kbar ETOT DIFF (eV) : -0.000480 LARGEST GRAD (eV/Angstrom) : 0.074007 - DONE(114.143526 SEC) : SETUP UNITCELL + DONE(116.378481 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 9 (CELL_CHANGE# 9 IONS_CHANGE# 1) ================================================================ - DONE(114.237086 SEC) : LOCAL POTENTIAL - DONE(114.284249 SEC) : SYMMETRY - DONE(114.284561 SEC) : INIT K-POINTS - DONE(114.596247 SEC) : INIT SCF + DONE(116.472784 SEC) : LOCAL POTENTIAL + DONE(116.519926 SEC) : SYMMETRY + DONE(116.520258 SEC) : INIT K-POINTS + DONE(116.838344 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49358730e+03 0.00000000e+00 2.5276e-04 1.16 + GE1 -3.49358730e+03 0.00000000e+00 2.5276e-04 1.15 GE2 -3.49358731e+03 -5.07734809e-06 1.1214e-04 1.05 - GE3 -3.49358731e+03 -5.37966641e-06 5.1938e-05 1.05 + GE3 -3.49358731e+03 -5.37966641e-06 5.1938e-05 1.18 GE4 -3.49358732e+03 -6.32212791e-07 6.1310e-06 1.06 GE5 -3.49358732e+03 -6.49264591e-09 3.7289e-06 1.06 GE6 -3.49358732e+03 -3.96132607e-09 1.2950e-06 1.06 - GE7 -3.49358732e+03 -2.85382530e-10 1.9735e-07 1.05 - GE8 -3.49358732e+03 -2.32018317e-12 4.6221e-08 1.06 + GE7 -3.49358732e+03 -2.85382530e-10 1.9735e-07 1.15 + GE8 -3.49358732e+03 -2.32018317e-12 4.6221e-08 1.09 ---------------------------------------------------------------- Stress_x Stress_y Stress_z ---------------------------------------------------------------- @@ -309,24 +309,24 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 1.312006 kbar ETOT DIFF (eV) : -0.000424 LARGEST GRAD (eV/Angstrom) : 0.051602 - DONE(125.439084 SEC) : SETUP UNITCELL + DONE(127.937932 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 10 (CELL_CHANGE# 10 IONS_CHANGE# 1) ================================================================ - DONE(125.531836 SEC) : LOCAL POTENTIAL - DONE(125.579064 SEC) : SYMMETRY - DONE(125.579411 SEC) : INIT K-POINTS - DONE(125.889166 SEC) : INIT SCF + DONE(128.031721 SEC) : LOCAL POTENTIAL + DONE(128.078971 SEC) : SYMMETRY + DONE(128.079304 SEC) : INIT K-POINTS + DONE(128.396789 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49358780e+03 0.00000000e+00 3.8876e-04 1.15 - GE2 -3.49358780e+03 7.77153087e-08 2.3724e-04 1.05 - GE3 -3.49358783e+03 -3.10578350e-05 7.9734e-05 1.05 + GE1 -3.49358780e+03 0.00000000e+00 3.8876e-04 1.24 + GE2 -3.49358780e+03 7.77153087e-08 2.3724e-04 1.06 + GE3 -3.49358783e+03 -3.10578350e-05 7.9734e-05 1.03 GE4 -3.49358783e+03 -9.42177662e-07 1.6199e-05 1.05 - GE5 -3.49358783e+03 -6.36604124e-08 8.2295e-06 1.04 - GE6 -3.49358783e+03 -1.50672695e-08 1.8476e-06 1.05 - GE7 -3.49358783e+03 -2.98530235e-10 1.7443e-07 1.05 - GE8 -3.49358783e+03 0.00000000e+00 1.0688e-08 1.07 + GE5 -3.49358783e+03 -6.36604124e-08 8.2295e-06 1.05 + GE6 -3.49358783e+03 -1.50672695e-08 1.8476e-06 1.15 + GE7 -3.49358783e+03 -2.98530235e-10 1.7443e-07 1.08 + GE8 -3.49358783e+03 0.00000000e+00 1.0688e-08 1.06 ---------------------------------------------------------------- Stress_x Stress_y Stress_z ---------------------------------------------------------------- @@ -337,23 +337,23 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.401012 kbar ETOT DIFF (eV) : -0.000519 LARGEST GRAD (eV/Angstrom) : 0.035054 - DONE(136.676710 SEC) : SETUP UNITCELL + DONE(139.412656 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 11 (CELL_CHANGE# 11 IONS_CHANGE# 1) ================================================================ - DONE(136.769820 SEC) : LOCAL POTENTIAL - DONE(136.817151 SEC) : SYMMETRY - DONE(136.817511 SEC) : INIT K-POINTS - DONE(137.127776 SEC) : INIT SCF + DONE(139.509032 SEC) : LOCAL POTENTIAL + DONE(139.556958 SEC) : SYMMETRY + DONE(139.557356 SEC) : INIT K-POINTS + DONE(139.952843 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49358815e+03 0.00000000e+00 6.2349e-05 1.16 - GE2 -3.49358815e+03 -7.94485629e-07 2.7432e-05 1.05 - GE3 -3.49358815e+03 -2.50326882e-07 1.1730e-05 1.07 + GE1 -3.49358815e+03 0.00000000e+00 6.2349e-05 1.14 + GE2 -3.49358815e+03 -7.94485629e-07 2.7432e-05 1.04 + GE3 -3.49358815e+03 -2.50326882e-07 1.1730e-05 1.04 GE4 -3.49358815e+03 -3.43858880e-08 2.6757e-06 1.06 - GE5 -3.49358815e+03 -1.61794106e-09 1.8882e-06 1.04 + GE5 -3.49358815e+03 -1.61794106e-09 1.8882e-06 1.19 GE6 -3.49358815e+03 -1.14153012e-09 3.6210e-07 1.05 - GE7 -3.49358815e+03 -1.93348598e-11 6.3493e-08 1.06 + GE7 -3.49358815e+03 -1.93348598e-11 6.3493e-08 1.05 ---------------------------------------------------------------- Stress_x Stress_y Stress_z ---------------------------------------------------------------- @@ -364,24 +364,24 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.655336 kbar ETOT DIFF (eV) : -0.000314 LARGEST GRAD (eV/Angstrom) : 0.015454 - DONE(146.902933 SEC) : SETUP UNITCELL + DONE(149.845745 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 12 (CELL_CHANGE# 12 IONS_CHANGE# 1) ================================================================ - DONE(146.995495 SEC) : LOCAL POTENTIAL - DONE(147.042785 SEC) : SYMMETRY - DONE(147.043147 SEC) : INIT K-POINTS - DONE(147.355188 SEC) : INIT SCF + DONE(149.939389 SEC) : LOCAL POTENTIAL + DONE(149.986432 SEC) : SYMMETRY + DONE(149.986770 SEC) : INIT K-POINTS + DONE(150.365908 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s GE1 -3.49358815e+03 0.00000000e+00 3.4808e-04 1.16 - GE2 -3.49358818e+03 -2.58445304e-05 1.6791e-04 1.05 + GE2 -3.49358818e+03 -2.58445304e-05 1.6791e-04 1.06 GE3 -3.49358819e+03 -8.89743378e-06 6.2177e-05 1.05 - GE4 -3.49358819e+03 -7.75737775e-07 1.4396e-05 1.06 - GE5 -3.49358819e+03 -4.48460471e-08 1.0222e-05 1.06 - GE6 -3.49358819e+03 -3.42551843e-08 2.0503e-06 1.05 + GE4 -3.49358819e+03 -7.75737775e-07 1.4396e-05 1.04 + GE5 -3.49358819e+03 -4.48460471e-08 1.0222e-05 1.19 + GE6 -3.49358819e+03 -3.42551843e-08 2.0503e-06 1.04 GE7 -3.49358819e+03 -6.05567808e-10 3.4086e-07 1.05 - GE8 -3.49358819e+03 -5.41376073e-12 3.8069e-08 1.13 + GE8 -3.49358819e+03 -5.41376073e-12 3.8069e-08 1.06 ---------------------------------------------------------------- Stress_x Stress_y Stress_z ---------------------------------------------------------------- @@ -392,21 +392,21 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.148209 kbar ETOT DIFF (eV) : -0.000037 LARGEST GRAD (eV/Angstrom) : 0.012883 - DONE(158.245878 SEC) : SETUP UNITCELL + DONE(161.509995 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 13 (CELL_CHANGE# 13 IONS_CHANGE# 1) ================================================================ - DONE(158.340006 SEC) : LOCAL POTENTIAL - DONE(158.387333 SEC) : SYMMETRY - DONE(158.387707 SEC) : INIT K-POINTS - DONE(158.697251 SEC) : INIT SCF + DONE(161.603891 SEC) : LOCAL POTENTIAL + DONE(161.651059 SEC) : SYMMETRY + DONE(161.651410 SEC) : INIT K-POINTS + DONE(161.973674 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49358819e+03 0.00000000e+00 2.7202e-05 1.16 + GE1 -3.49358819e+03 0.00000000e+00 2.7202e-05 1.15 GE2 -3.49358819e+03 -1.12723006e-07 8.4749e-06 1.05 - GE3 -3.49358819e+03 -1.55684291e-08 5.5419e-06 1.05 - GE4 -3.49358819e+03 -1.28360267e-08 1.2113e-06 1.05 - GE5 -3.49358819e+03 -3.82056829e-10 3.4085e-07 1.04 + GE3 -3.49358819e+03 -1.55684291e-08 5.5419e-06 1.13 + GE4 -3.49358819e+03 -1.28360267e-08 1.2113e-06 1.07 + GE5 -3.49358819e+03 -3.82056829e-10 3.4085e-07 1.05 GE6 -3.49358819e+03 -2.70688037e-11 1.8865e-07 1.04 GE7 -3.49358819e+03 -2.32018317e-12 3.6045e-08 1.06 ---------------------------------------------------------------- @@ -419,22 +419,22 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.617130 kbar ETOT DIFF (eV) : -0.000005 LARGEST GRAD (eV/Angstrom) : 0.011382 - DONE(168.435898 SEC) : SETUP UNITCELL + DONE(171.899888 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 14 (CELL_CHANGE# 14 IONS_CHANGE# 1) ================================================================ - DONE(168.528670 SEC) : LOCAL POTENTIAL - DONE(168.576053 SEC) : SYMMETRY - DONE(168.576398 SEC) : INIT K-POINTS - DONE(168.887150 SEC) : INIT SCF + DONE(171.993138 SEC) : LOCAL POTENTIAL + DONE(172.040314 SEC) : SYMMETRY + DONE(172.040674 SEC) : INIT K-POINTS + DONE(172.358080 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49358822e+03 0.00000000e+00 8.0664e-05 1.15 + GE1 -3.49358822e+03 0.00000000e+00 8.0664e-05 1.16 GE2 -3.49358822e+03 -1.61772529e-06 4.4545e-05 1.05 - GE3 -3.49358822e+03 -5.24652966e-07 1.1966e-05 1.05 - GE4 -3.49358822e+03 -1.84392691e-08 3.5796e-06 1.04 + GE3 -3.49358822e+03 -5.24652966e-07 1.1966e-05 1.14 + GE4 -3.49358822e+03 -1.84392691e-08 3.5796e-06 1.06 GE5 -3.49358822e+03 -1.98685019e-09 7.6490e-07 1.05 - GE6 -3.49358822e+03 -1.12142187e-10 4.6510e-07 1.05 + GE6 -3.49358822e+03 -1.12142187e-10 4.6510e-07 1.07 GE7 -3.49358822e+03 -6.26449456e-11 8.7701e-08 1.07 ---------------------------------------------------------------- Stress_x Stress_y Stress_z @@ -455,34 +455,34 @@ ----------------------------------------------------------------- CLASS_NAME NAME TIME/s CALLS AVG/s PER/% ----------------------------------------------------------------- - total 178.63 145 1.23 100.00 - Driver atomic_world 178.63 1 178.63 100.00 - Charge atomic_rho 2.56 28 0.09 1.43 - Relax_Driver relax_driver 177.56 1 177.56 99.40 - ESolver_KS runner 147.14 14 10.51 82.37 - ESolver_KS_LCAO before_scf 6.07 14 0.43 3.40 - Potential cal_veff 1.89 137 0.01 1.06 - XC_Functional v_xc 2.00 165 0.01 1.12 - HSolverLCAO solve 135.81 123 1.10 76.03 - HamiltLCAO updateHk 69.68 1230 0.06 39.01 - OperatorLCAO init 69.68 6150 0.01 39.01 - Veff contributeHR 68.18 123 0.55 38.17 - Gint cal_gint_vl 68.18 123 0.55 38.17 - Gint hr_gint_to_hR 11.23 123 0.09 6.29 - HSolverLCAO hamiltSolvePsiK 11.29 1230 0.01 6.32 - DiagoElpa elpa_solve 9.55 1230 0.01 5.35 - LCAO_domain dm2rho 53.84 123 0.44 30.14 - Gint cal_gint_rho 49.16 123 0.40 27.52 - Gint dm_2d_to_gint 1.89 137 0.01 1.06 - ESolver_KS_LCAO cal_force 30.39 14 2.17 17.01 - Force_Stress_LCAO getForceStress 30.39 14 2.17 17.01 - Stress stress_loc 5.15 14 0.37 2.88 - Stress stress_cc 6.74 14 0.48 3.77 - Gint cal_gint_fvl 11.81 14 0.84 6.61 + total 182.32 145 1.26 100.00 + Driver atomic_world 182.32 1 182.32 100.00 + Charge atomic_rho 2.67 28 0.10 1.46 + Relax_Driver relax_driver 181.28 1 181.28 99.43 + ESolver_KS runner 149.93 14 10.71 82.24 + ESolver_KS_LCAO before_scf 6.42 14 0.46 3.52 + Potential cal_veff 2.10 137 0.02 1.15 + XC_Functional v_xc 2.16 165 0.01 1.18 + HSolverLCAO solve 137.86 123 1.12 75.62 + HamiltLCAO updateHk 69.56 1230 0.06 38.16 + OperatorLCAO init 69.56 6150 0.01 38.15 + Veff contributeHR 68.05 123 0.55 37.32 + Gint cal_gint_vl 68.05 123 0.55 37.32 + Gint hr_gint_to_hR 10.51 123 0.09 5.77 + HSolverLCAO hamiltSolvePsiK 12.16 1230 0.01 6.67 + DiagoElpa elpa_solve 10.08 1230 0.01 5.53 + LCAO_domain dm2rho 55.08 123 0.45 30.21 + Gint cal_gint_rho 49.22 123 0.40 27.00 + Gint dm_2d_to_gint 1.95 137 0.01 1.07 + ESolver_KS_LCAO cal_force 31.32 14 2.24 17.18 + Force_Stress_LCAO getForceStress 31.32 14 2.24 17.18 + Stress stress_loc 5.25 14 0.38 2.88 + Stress stress_cc 7.05 14 0.50 3.87 + Gint cal_gint_fvl 11.86 14 0.85 6.50 ----------------------------------------------------------------- - START Time : Fri Jun 26 12:51:45 2026 - FINISH Time : Fri Jun 26 12:54:43 2026 - TOTAL Time : 178 + START Time : Tue Jun 30 13:36:18 2026 + FINISH Time : Tue Jun 30 13:39:20 2026 + TOTAL Time : 182 SEE INFORMATION IN : OUT.CaOMgO/ diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/7/INPUT b/interfaces/ATAT_interface/examples/CaO-MgO_maps/7/INPUT index b2e869024c5..d97a6af3930 100644 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/7/INPUT +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/7/INPUT @@ -5,5 +5,5 @@ ecutwfc 100 basis_type lcao kspacing 0.5 scf_nmax 100 -pseudo_dir /home/chenshengjun/ABACUS-pot/apns-pseudopotentials-v1 -orbital_dir /home/chenshengjun/ABACUS-pot/apns-orbitals-efficiency-v1 +pseudo_dir ../../../../../tests/PP_ORB/PP +orbital_dir ../../../../../tests/PP_ORB/ORB diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/7/log.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/7/log.out index 06c6117db3e..c176e1a4942 100644 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/7/log.out +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/7/log.out @@ -9,7 +9,7 @@ https://github.com/deepmodeling/abacus-develop Commit: unknown - Fri Jun 26 12:56:44 2026 + Tue Jun 30 13:40:00 2026 MAKE THE DIR : OUT.CaOMgO/ RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz (x2) WARNING: some of potential function is set to zero cause of less than 1e-30. @@ -24,9 +24,9 @@ UNIFORM GRID DIM : 64 * 64 * 64 UNIFORM GRID DIM(BIG): 16 * 16 * 16 - DONE(0.219705 SEC) : SYMMETRY - DONE(0.219803 SEC) : SETUP UNITCELL - DONE(0.358313 SEC) : INIT K-POINTS + DONE(0.222661 SEC) : SYMMETRY + DONE(0.22276 SEC) : SETUP UNITCELL + DONE(0.36578 SEC) : INIT K-POINTS ---------------------------------------------------------------- Cell relaxation calculations ---------------------------------------------------------------- @@ -43,26 +43,26 @@ ---------------------------------------------------------------- Initial plane wave basis and FFT box ---------------------------------------------------------------- - DONE(0.371584 SEC) : INIT PLANEWAVE + DONE(0.37986 SEC) : INIT PLANEWAVE START CHARGE : ATOMIC - DONE(1.01832 SEC) : CHARGE - DONE(1.05173 SEC) : POTENTIALS + DONE(1.02332 SEC) : CHARGE + DONE(1.05669 SEC) : POTENTIALS ================================================================ RELAX STEP: 1 (CELL_CHANGE# 1 IONS_CHANGE# 1) ================================================================ - DONE(1.26157 SEC) : INIT SCF + DONE(1.27134 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.45799168e+03 0.00000000e+00 1.7461e-01 1.32 + GE1 -2.45799168e+03 0.00000000e+00 1.7461e-01 1.36 GE2 -2.46235655e+03 -4.36486213e+00 1.4108e-01 1.26 - GE3 -2.46506121e+03 -2.70466674e+00 2.2039e-02 1.26 - GE4 -2.46504949e+03 1.17210233e-02 6.1052e-03 1.24 - GE5 -2.46505485e+03 -5.35600375e-03 1.2029e-03 1.24 - GE6 -2.46505512e+03 -2.73779870e-04 3.9680e-04 1.25 - GE7 -2.46505514e+03 -1.83860557e-05 5.6192e-05 1.25 - GE8 -2.46505514e+03 1.52579112e-07 2.2124e-05 1.25 - GE9 -2.46505514e+03 -6.22497411e-08 8.1300e-07 1.25 - GE10 -2.46505514e+03 -2.70688037e-11 1.3372e-07 1.28 + GE3 -2.46506121e+03 -2.70466674e+00 2.2039e-02 1.29 + GE4 -2.46504949e+03 1.17210233e-02 6.1052e-03 1.30 + GE5 -2.46505485e+03 -5.35600375e-03 1.2029e-03 1.38 + GE6 -2.46505512e+03 -2.73779870e-04 3.9680e-04 1.27 + GE7 -2.46505514e+03 -1.83860557e-05 5.6192e-05 1.28 + GE8 -2.46505514e+03 1.52579112e-07 2.2124e-05 1.28 + GE9 -2.46505514e+03 -6.22497411e-08 8.1300e-07 1.36 + GE10 -2.46505514e+03 -2.70688037e-11 1.3372e-07 1.29 GE11 -2.46505514e+03 3.86697195e-13 7.4603e-09 1.28 ---------------------------------------------------------------- Stress_x Stress_y Stress_z @@ -74,26 +74,26 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 435.090015 kbar ETOT DIFF (eV) : 0.000000 LARGEST GRAD (eV/Angstrom) : 2.211694 - DONE(16.813306 SEC) : SETUP UNITCELL + DONE(17.305864 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 2 (CELL_CHANGE# 2 IONS_CHANGE# 1) ================================================================ - DONE(16.905525 SEC) : LOCAL POTENTIAL - DONE(16.952752 SEC) : SYMMETRY - DONE(16.953100 SEC) : INIT K-POINTS - DONE(17.266983 SEC) : INIT SCF + DONE(17.397895 SEC) : LOCAL POTENTIAL + DONE(17.444948 SEC) : SYMMETRY + DONE(17.445313 SEC) : INIT K-POINTS + DONE(17.788478 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.46595220e+03 0.00000000e+00 3.1797e-02 0.79 - GE2 -2.46608993e+03 -1.37732787e-01 1.7107e-02 0.71 - GE3 -2.46615177e+03 -6.18392539e-02 4.7182e-03 0.71 - GE4 -2.46615405e+03 -2.27572859e-03 2.0723e-03 0.71 + GE1 -2.46595220e+03 0.00000000e+00 3.1797e-02 0.85 + GE2 -2.46608993e+03 -1.37732787e-01 1.7107e-02 0.73 + GE3 -2.46615177e+03 -6.18392539e-02 4.7182e-03 0.73 + GE4 -2.46615405e+03 -2.27572859e-03 2.0723e-03 0.73 GE5 -2.46615460e+03 -5.47522326e-04 1.0282e-03 0.72 - GE6 -2.46615489e+03 -2.94789373e-04 1.6369e-04 0.73 - GE7 -2.46615489e+03 -1.29405045e-06 1.8314e-05 0.73 - GE8 -2.46615489e+03 -8.86619329e-09 2.6682e-06 0.72 - GE9 -2.46615489e+03 -1.75947224e-10 1.7861e-07 0.71 - GE10 -2.46615489e+03 -3.86697195e-13 3.1390e-08 0.72 + GE6 -2.46615489e+03 -2.94789373e-04 1.6369e-04 0.75 + GE7 -2.46615489e+03 -1.29405045e-06 1.8314e-05 0.74 + GE8 -2.46615489e+03 -8.86619329e-09 2.6682e-06 0.73 + GE9 -2.46615489e+03 -1.75947224e-10 1.7861e-07 0.73 + GE10 -2.46615489e+03 -3.86697195e-13 3.1390e-08 0.74 ---------------------------------------------------------------- Stress_x Stress_y Stress_z ---------------------------------------------------------------- @@ -104,26 +104,26 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -148.650422 kbar ETOT DIFF (eV) : -1.099753 LARGEST GRAD (eV/Angstrom) : 0.340792 - DONE(26.472246 SEC) : SETUP UNITCELL + DONE(27.286979 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 3 (CELL_CHANGE# 3 IONS_CHANGE# 1) ================================================================ - DONE(26.564892 SEC) : LOCAL POTENTIAL - DONE(26.612093 SEC) : SYMMETRY - DONE(26.612450 SEC) : INIT K-POINTS - DONE(26.937222 SEC) : INIT SCF + DONE(27.379041 SEC) : LOCAL POTENTIAL + DONE(27.426099 SEC) : SYMMETRY + DONE(27.426434 SEC) : INIT K-POINTS + DONE(27.753553 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.46623292e+03 0.00000000e+00 4.6322e-02 0.98 - GE2 -2.46663904e+03 -4.06120134e-01 2.3484e-02 0.90 - GE3 -2.46674998e+03 -1.10934512e-01 5.8736e-03 0.89 - GE4 -2.46675270e+03 -2.72573653e-03 1.7118e-03 0.88 - GE5 -2.46675304e+03 -3.31878658e-04 9.3427e-04 0.88 - GE6 -2.46675327e+03 -2.37179571e-04 1.2875e-04 0.88 - GE7 -2.46675327e+03 -9.40196612e-07 2.1283e-05 0.89 - GE8 -2.46675327e+03 -2.11144402e-08 4.1416e-06 0.89 - GE9 -2.46675327e+03 -7.50965953e-10 4.2499e-07 0.88 - GE10 -2.46675327e+03 -3.82830223e-11 6.9056e-08 0.89 + GE1 -2.46623292e+03 0.00000000e+00 4.6322e-02 0.99 + GE2 -2.46663904e+03 -4.06120134e-01 2.3484e-02 0.91 + GE3 -2.46674998e+03 -1.10934512e-01 5.8736e-03 0.91 + GE4 -2.46675270e+03 -2.72573653e-03 1.7118e-03 0.91 + GE5 -2.46675304e+03 -3.31878658e-04 9.3427e-04 0.91 + GE6 -2.46675327e+03 -2.37179571e-04 1.2875e-04 0.91 + GE7 -2.46675327e+03 -9.40196612e-07 2.1283e-05 0.92 + GE8 -2.46675327e+03 -2.11144402e-08 4.1416e-06 0.91 + GE9 -2.46675327e+03 -7.50965953e-10 4.2499e-07 0.90 + GE10 -2.46675327e+03 -3.82830223e-11 6.9056e-08 0.90 ---------------------------------------------------------------- Stress_x Stress_y Stress_z ---------------------------------------------------------------- @@ -134,25 +134,25 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -11.137224 kbar ETOT DIFF (eV) : -0.598382 LARGEST GRAD (eV/Angstrom) : 0.249776 - DONE(37.989767 SEC) : SETUP UNITCELL + DONE(39.116923 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 4 (CELL_CHANGE# 4 IONS_CHANGE# 1) ================================================================ - DONE(38.082027 SEC) : LOCAL POTENTIAL - DONE(38.129882 SEC) : SYMMETRY - DONE(38.130248 SEC) : INIT K-POINTS - DONE(38.454654 SEC) : INIT SCF + DONE(39.209228 SEC) : LOCAL POTENTIAL + DONE(39.256665 SEC) : SYMMETRY + DONE(39.257020 SEC) : INIT K-POINTS + DONE(39.590375 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.46672038e+03 0.00000000e+00 1.3265e-02 0.96 - GE2 -2.46674497e+03 -2.45838434e-02 6.6633e-03 0.89 - GE3 -2.46675305e+03 -8.07777940e-03 1.7950e-03 0.88 - GE4 -2.46675326e+03 -2.10786445e-04 3.9764e-04 0.88 - GE5 -2.46675327e+03 -1.41374321e-05 9.7038e-05 0.88 - GE6 -2.46675327e+03 -2.71683627e-06 5.3055e-05 0.89 - GE7 -2.46675327e+03 -3.58773017e-07 4.0161e-06 0.89 - GE8 -2.46675327e+03 -1.29543560e-10 7.7250e-07 0.88 - GE9 -2.46675327e+03 -2.20417401e-11 4.6542e-08 0.90 + GE1 -2.46672038e+03 0.00000000e+00 1.3265e-02 1.00 + GE2 -2.46674497e+03 -2.45838434e-02 6.6633e-03 0.92 + GE3 -2.46675305e+03 -8.07777940e-03 1.7950e-03 0.92 + GE4 -2.46675326e+03 -2.10786445e-04 3.9764e-04 0.91 + GE5 -2.46675327e+03 -1.41374321e-05 9.7038e-05 0.91 + GE6 -2.46675327e+03 -2.71683627e-06 5.3055e-05 0.91 + GE7 -2.46675327e+03 -3.58773017e-07 4.0161e-06 0.91 + GE8 -2.46675327e+03 -1.29543560e-10 7.7250e-07 0.91 + GE9 -2.46675327e+03 -2.20417401e-11 4.6542e-08 0.92 ---------------------------------------------------------------- Stress_x Stress_y Stress_z ---------------------------------------------------------------- @@ -163,25 +163,25 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -11.137182 kbar ETOT DIFF (eV) : -0.000000 LARGEST GRAD (eV/Angstrom) : 0.249784 - DONE(48.625167 SEC) : SETUP UNITCELL + DONE(50.107262 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 5 (CELL_CHANGE# 5 IONS_CHANGE# 1) ================================================================ - DONE(48.717462 SEC) : LOCAL POTENTIAL - DONE(48.764666 SEC) : SYMMETRY - DONE(48.765025 SEC) : INIT K-POINTS - DONE(49.092179 SEC) : INIT SCF + DONE(50.199666 SEC) : LOCAL POTENTIAL + DONE(50.246789 SEC) : SYMMETRY + DONE(50.247128 SEC) : INIT K-POINTS + DONE(50.581159 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.46677544e+03 0.00000000e+00 3.1800e-03 0.97 - GE2 -2.46677647e+03 -1.03253362e-03 1.1411e-03 0.89 - GE3 -2.46677684e+03 -3.70392479e-04 6.5654e-04 0.90 - GE4 -2.46677691e+03 -6.13381295e-05 9.9143e-05 0.90 - GE5 -2.46677691e+03 -2.21888204e-06 7.2047e-05 0.90 - GE6 -2.46677691e+03 -1.38041425e-06 1.1007e-05 0.89 - GE7 -2.46677691e+03 -3.57772245e-09 1.0337e-06 0.89 - GE8 -2.46677691e+03 -4.75637550e-11 1.5748e-07 0.90 - GE9 -2.46677691e+03 7.73394390e-13 1.6198e-08 0.91 + GE1 -2.46677544e+03 0.00000000e+00 3.1800e-03 1.02 + GE2 -2.46677647e+03 -1.03253362e-03 1.1411e-03 0.92 + GE3 -2.46677684e+03 -3.70392479e-04 6.5654e-04 0.92 + GE4 -2.46677691e+03 -6.13381295e-05 9.9143e-05 0.93 + GE5 -2.46677691e+03 -2.21888204e-06 7.2047e-05 0.93 + GE6 -2.46677691e+03 -1.38041425e-06 1.1007e-05 0.93 + GE7 -2.46677691e+03 -3.57772245e-09 1.0337e-06 1.03 + GE8 -2.46677691e+03 -4.75637550e-11 1.5748e-07 0.94 + GE9 -2.46677691e+03 7.73394390e-13 1.6198e-08 0.94 ---------------------------------------------------------------- Stress_x Stress_y Stress_z ---------------------------------------------------------------- @@ -192,24 +192,24 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -4.038305 kbar ETOT DIFF (eV) : -0.023635 LARGEST GRAD (eV/Angstrom) : 0.113505 - DONE(59.353327 SEC) : SETUP UNITCELL + DONE(61.283956 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 6 (CELL_CHANGE# 6 IONS_CHANGE# 1) ================================================================ - DONE(59.445762 SEC) : LOCAL POTENTIAL - DONE(59.493603 SEC) : SYMMETRY - DONE(59.493978 SEC) : INIT K-POINTS - DONE(59.817657 SEC) : INIT SCF + DONE(61.376437 SEC) : LOCAL POTENTIAL + DONE(61.423654 SEC) : SYMMETRY + DONE(61.423998 SEC) : INIT K-POINTS + DONE(61.834187 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.46678151e+03 0.00000000e+00 1.0196e-03 0.98 - GE2 -2.46678161e+03 -1.05267470e-04 3.6131e-04 0.90 - GE3 -2.46678165e+03 -3.74248859e-05 2.1146e-04 0.90 - GE4 -2.46678166e+03 -6.30360744e-06 2.9845e-05 0.90 - GE5 -2.46678166e+03 -2.27065499e-07 2.2386e-05 0.90 - GE6 -2.46678166e+03 -1.37939530e-07 3.5391e-06 0.90 - GE7 -2.46678166e+03 -3.61175180e-10 3.2682e-07 0.90 - GE8 -2.46678166e+03 -1.54678878e-12 5.1158e-08 0.91 + GE1 -2.46678151e+03 0.00000000e+00 1.0196e-03 1.02 + GE2 -2.46678161e+03 -1.05267470e-04 3.6131e-04 0.95 + GE3 -2.46678165e+03 -3.74248859e-05 2.1146e-04 0.92 + GE4 -2.46678166e+03 -6.30360744e-06 2.9845e-05 0.93 + GE5 -2.46678166e+03 -2.27065499e-07 2.2386e-05 0.93 + GE6 -2.46678166e+03 -1.37939530e-07 3.5391e-06 0.93 + GE7 -2.46678166e+03 -3.61175180e-10 3.2682e-07 0.93 + GE8 -2.46678166e+03 -1.54678878e-12 5.1158e-08 0.94 ---------------------------------------------------------------- Stress_x Stress_y Stress_z ---------------------------------------------------------------- @@ -220,25 +220,25 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 1.695333 kbar ETOT DIFF (eV) : -0.004749 LARGEST GRAD (eV/Angstrom) : 0.018844 - DONE(69.251979 SEC) : SETUP UNITCELL + DONE(71.543541 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 7 (CELL_CHANGE# 7 IONS_CHANGE# 1) ================================================================ - DONE(69.345240 SEC) : LOCAL POTENTIAL - DONE(69.392189 SEC) : SYMMETRY - DONE(69.392551 SEC) : INIT K-POINTS - DONE(69.717396 SEC) : INIT SCF + DONE(71.636217 SEC) : LOCAL POTENTIAL + DONE(71.683550 SEC) : SYMMETRY + DONE(71.683921 SEC) : INIT K-POINTS + DONE(72.019019 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.46678125e+03 0.00000000e+00 2.0123e-03 0.98 - GE2 -2.46678162e+03 -3.68389666e-04 7.4334e-04 0.89 - GE3 -2.46678179e+03 -1.66566707e-04 4.2275e-04 0.89 - GE4 -2.46678181e+03 -2.19629297e-05 6.3603e-05 0.89 - GE5 -2.46678181e+03 -9.15251936e-07 4.8367e-05 0.89 - GE6 -2.46678181e+03 -5.84832331e-07 7.6822e-06 0.90 - GE7 -2.46678181e+03 -1.60479336e-09 7.3852e-07 0.90 - GE8 -2.46678181e+03 -2.70688037e-11 1.0639e-07 0.90 - GE9 -2.46678181e+03 1.54678878e-12 1.0427e-08 0.91 + GE1 -2.46678125e+03 0.00000000e+00 2.0123e-03 1.01 + GE2 -2.46678162e+03 -3.68389666e-04 7.4334e-04 0.92 + GE3 -2.46678179e+03 -1.66566707e-04 4.2275e-04 0.92 + GE4 -2.46678181e+03 -2.19629297e-05 6.3603e-05 0.92 + GE5 -2.46678181e+03 -9.15251936e-07 4.8367e-05 1.02 + GE6 -2.46678181e+03 -5.84832331e-07 7.6822e-06 0.92 + GE7 -2.46678181e+03 -1.60479336e-09 7.3852e-07 0.92 + GE8 -2.46678181e+03 -2.70688037e-11 1.0639e-07 0.92 + GE9 -2.46678181e+03 1.54678878e-12 1.0427e-08 0.93 ---------------------------------------------------------------- Stress_x Stress_y Stress_z ---------------------------------------------------------------- @@ -249,24 +249,24 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.661164 kbar ETOT DIFF (eV) : -0.000155 LARGEST GRAD (eV/Angstrom) : 0.007100 - DONE(79.991747 SEC) : SETUP UNITCELL + DONE(82.719397 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 8 (CELL_CHANGE# 8 IONS_CHANGE# 1) ================================================================ - DONE(80.084786 SEC) : LOCAL POTENTIAL - DONE(80.131806 SEC) : SYMMETRY - DONE(80.132122 SEC) : INIT K-POINTS - DONE(80.458591 SEC) : INIT SCF + DONE(82.811614 SEC) : LOCAL POTENTIAL + DONE(82.858650 SEC) : SYMMETRY + DONE(82.858989 SEC) : INIT K-POINTS + DONE(83.192206 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.46678180e+03 0.00000000e+00 3.2666e-04 0.99 - GE2 -2.46678181e+03 -1.15408092e-05 1.3247e-04 0.90 - GE3 -2.46678181e+03 -3.24432334e-06 5.2931e-05 0.90 - GE4 -2.46678181e+03 -4.07585804e-07 1.6999e-05 0.90 - GE5 -2.46678181e+03 -2.21283603e-08 6.3369e-06 0.90 - GE6 -2.46678181e+03 -1.50494814e-08 1.9925e-06 0.90 - GE7 -2.46678181e+03 -1.71693555e-10 1.4331e-07 0.91 - GE8 -2.46678181e+03 1.16009159e-12 2.4403e-08 0.91 + GE1 -2.46678180e+03 0.00000000e+00 3.2666e-04 1.00 + GE2 -2.46678181e+03 -1.15408092e-05 1.3247e-04 0.93 + GE3 -2.46678181e+03 -3.24432334e-06 5.2931e-05 0.92 + GE4 -2.46678181e+03 -4.07585804e-07 1.6999e-05 0.93 + GE5 -2.46678181e+03 -2.21283603e-08 6.3369e-06 0.92 + GE6 -2.46678181e+03 -1.50494814e-08 1.9925e-06 0.92 + GE7 -2.46678181e+03 -1.71693555e-10 1.4331e-07 0.92 + GE8 -2.46678181e+03 1.16009159e-12 2.4403e-08 0.93 ---------------------------------------------------------------- Stress_x Stress_y Stress_z ---------------------------------------------------------------- @@ -277,23 +277,23 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.500500 kbar ETOT DIFF (eV) : -0.000001 LARGEST GRAD (eV/Angstrom) : 0.007902 - DONE(89.888122 SEC) : SETUP UNITCELL + DONE(92.885854 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 9 (CELL_CHANGE# 9 IONS_CHANGE# 1) ================================================================ - DONE(89.980476 SEC) : LOCAL POTENTIAL - DONE(90.027700 SEC) : SYMMETRY - DONE(90.028050 SEC) : INIT K-POINTS - DONE(90.352670 SEC) : INIT SCF + DONE(92.979260 SEC) : LOCAL POTENTIAL + DONE(93.026410 SEC) : SYMMETRY + DONE(93.026737 SEC) : INIT K-POINTS + DONE(93.359588 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s GE1 -2.46678183e+03 0.00000000e+00 6.3559e-05 0.99 - GE2 -2.46678183e+03 -5.94914300e-08 2.8465e-05 0.90 - GE3 -2.46678183e+03 -6.14430907e-08 1.1596e-05 0.90 - GE4 -2.46678183e+03 -4.60204465e-08 3.1655e-06 0.90 - GE5 -2.46678183e+03 -3.16705003e-10 1.2679e-06 0.90 - GE6 -2.46678183e+03 -2.55220149e-10 1.9145e-07 0.90 - GE7 -2.46678183e+03 -3.86697195e-12 2.9007e-08 0.92 + GE2 -2.46678183e+03 -5.94914300e-08 2.8465e-05 0.92 + GE3 -2.46678183e+03 -6.14430907e-08 1.1596e-05 0.92 + GE4 -2.46678183e+03 -4.60204465e-08 3.1655e-06 0.93 + GE5 -2.46678183e+03 -3.16705003e-10 1.2679e-06 0.92 + GE6 -2.46678183e+03 -2.55220149e-10 1.9145e-07 0.93 + GE7 -2.46678183e+03 -3.86697195e-12 2.9007e-08 0.93 ---------------------------------------------------------------- Stress_x Stress_y Stress_z ---------------------------------------------------------------- @@ -310,41 +310,40 @@ ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ TIME STATISTICS --------------------------------------------------------------------- - CLASS_NAME NAME TIME/s CALLS AVG/s PER/% --------------------------------------------------------------------- - total 98.89 95 1.04 100.00 - Driver atomic_world 98.89 1 98.89 100.00 - ESolver_KS_LCAO before_all_runners 1.01 1 1.01 1.02 - Charge atomic_rho 1.61 18 0.09 1.63 - Relax_Driver relax_driver 97.83 1 97.83 98.93 - ESolver_KS runner 80.30 9 8.92 81.20 - ESolver_KS_LCAO before_scf 3.91 9 0.43 3.96 - Potential cal_veff 1.23 90 0.01 1.24 - PotXC cal_veff 1.09 90 0.01 1.11 - XC_Functional v_xc 1.30 108 0.01 1.31 - Symmetry_rho begin 1.04 90 0.01 1.05 - HSolverLCAO solve 72.93 81 0.90 73.75 - HamiltLCAO updateHk 36.69 810 0.05 37.10 - OperatorLCAO init 36.68 4050 0.01 37.10 - Veff contributeHR 35.92 81 0.44 36.33 - Gint cal_gint_vl 35.92 81 0.44 36.33 - Gint hr_gint_to_hR 4.62 81 0.06 4.67 - HSolverLCAO hamiltSolvePsiK 5.99 810 0.01 6.05 - DiagoElpa elpa_solve 5.07 810 0.01 5.12 - LCAO_domain dm2rho 29.74 81 0.37 30.08 - Gint cal_gint_rho 26.88 81 0.33 27.18 - ESolver_KS_LCAO cal_force 17.52 9 1.95 17.72 - Force_Stress_LCAO getForceStress 17.52 9 1.95 17.71 - Forces cal_force_cc 1.08 9 0.12 1.09 - Forces cal_force_scc 1.08 9 0.12 1.09 - Stress stress_loc 3.23 9 0.36 3.26 - Stress stress_cc 4.25 9 0.47 4.29 - Gint cal_gint_fvl 6.24 9 0.69 6.31 --------------------------------------------------------------------- +----------------------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +----------------------------------------------------------------- + total 102.31 95 1.08 100.00 + Driver atomic_world 102.31 1 102.31 100.00 + Charge atomic_rho 1.65 18 0.09 1.61 + Relax_Driver relax_driver 101.25 1 101.25 98.97 + ESolver_KS runner 82.92 9 9.21 81.05 + ESolver_KS_LCAO before_scf 4.08 9 0.45 3.98 + Potential cal_veff 1.23 90 0.01 1.20 + PotXC cal_veff 1.09 90 0.01 1.07 + XC_Functional v_xc 1.31 108 0.01 1.28 + Symmetry_rho begin 1.08 90 0.01 1.05 + HSolverLCAO solve 75.35 81 0.93 73.65 + HamiltLCAO updateHk 38.48 810 0.05 37.61 + OperatorLCAO init 38.47 4050 0.01 37.60 + Veff contributeHR 37.71 81 0.47 36.86 + Gint cal_gint_vl 37.71 81 0.47 36.86 + Gint hr_gint_to_hR 6.84 81 0.08 6.69 + HSolverLCAO hamiltSolvePsiK 6.19 810 0.01 6.05 + DiagoElpa elpa_solve 5.25 810 0.01 5.13 + LCAO_domain dm2rho 30.17 81 0.37 29.49 + Gint cal_gint_rho 26.86 81 0.33 26.25 + ESolver_KS_LCAO cal_force 18.32 9 2.04 17.90 + Force_Stress_LCAO getForceStress 18.31 9 2.03 17.90 + Forces cal_force_cc 1.08 9 0.12 1.06 + Forces cal_force_scc 1.08 9 0.12 1.05 + Stress stress_loc 3.24 9 0.36 3.17 + Stress stress_cc 4.38 9 0.49 4.28 + Gint cal_gint_fvl 6.46 9 0.72 6.31 +----------------------------------------------------------------- - START Time : Fri Jun 26 12:56:44 2026 - FINISH Time : Fri Jun 26 12:58:23 2026 - TOTAL Time : 99 + START Time : Tue Jun 30 13:40:00 2026 + FINISH Time : Tue Jun 30 13:41:43 2026 + TOTAL Time : 103 SEE INFORMATION IN : OUT.CaOMgO/ diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/8/INPUT b/interfaces/ATAT_interface/examples/CaO-MgO_maps/8/INPUT deleted file mode 100644 index b2e869024c5..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/8/INPUT +++ /dev/null @@ -1,9 +0,0 @@ -INPUT_PARAMETERS -suffix CaOMgO -calculation cell-relax -ecutwfc 100 -basis_type lcao -kspacing 0.5 -scf_nmax 100 -pseudo_dir /home/chenshengjun/ABACUS-pot/apns-pseudopotentials-v1 -orbital_dir /home/chenshengjun/ABACUS-pot/apns-orbitals-efficiency-v1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/8/KPT b/interfaces/ATAT_interface/examples/CaO-MgO_maps/8/KPT deleted file mode 100644 index 8719a39c88d..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/8/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -3 3 4 0 0 0 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/8/STRU b/interfaces/ATAT_interface/examples/CaO-MgO_maps/8/STRU deleted file mode 100644 index 6bda7601d4b..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/8/STRU +++ /dev/null @@ -1,38 +0,0 @@ -ATOMIC_SPECIES -Ca 40.078 Ca.upf -Mg 24.305 Mg.PD04.PBE.UPF -O 15.999 O.upf - -NUMERICAL_ORBITAL -Ca_gga_10au_100Ry_4s2p1d.orb -Mg_gga_9au_100Ry_2s1p.orb -O_gga_6au_100Ry_2s2p1d.orb - -LATTICE_CONSTANT -1.889726 - -LATTICE_VECTORS -0.000000000 -2.097000000 -6.291000000 -0.000000000 2.097000000 -6.291000000 -2.097000000 0.000000000 6.291000000 - -ATOMIC_POSITIONS -Direct - -Ca -0.0 -2 -1.000000000 1.000000000 1.000000000 1 1 1 -0.333333333 0.333333333 1.000000000 1 1 1 - -Mg -0.0 -1 -0.666666667 0.666666667 1.000000000 1 1 1 - -O -0.0 -3 -0.833333333 0.833333333 1.000000000 1 1 1 -0.166666667 0.166666667 1.000000000 1 1 1 -0.500000000 0.500000000 1.000000000 1 1 1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/8/energy b/interfaces/ATAT_interface/examples/CaO-MgO_maps/8/energy deleted file mode 100644 index 6589b0abae0..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/8/energy +++ /dev/null @@ -1 +0,0 @@ --3493.5257350355923336 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/8/log.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/8/log.out deleted file mode 100644 index 5e379109db6..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/8/log.out +++ /dev/null @@ -1,491 +0,0 @@ - - ABACUS v3.11.0-beta.4 - - Atomic-orbital Based Ab-initio Computation at UStc - - Website: http://abacus.ustc.edu.cn/ - Documentation: https://abacus.deepmodeling.com/ - Repository: https://github.com/abacusmodeling/abacus-develop - https://github.com/deepmodeling/abacus-develop - Commit: unknown - - Fri Jun 26 13:05:02 2026 - MAKE THE DIR : OUT.CaOMgO/ - RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz (x2) - WARNING: some of potential function is set to zero cause of less than 1e-30. - WARNING: some of potential function is set to zero cause of less than 1e-30. - WARNING: some of potential function is set to zero cause of less than 1e-30. - -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - Warning: the number of valence electrons in pseudopotential > 2 for Ca: [Ar] 4s2 - Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. - If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - - UNIFORM GRID DIM : 80 * 80 * 80 - UNIFORM GRID DIM(BIG): 20 * 20 * 20 - DONE(0.221179 SEC) : SYMMETRY - DONE(0.221275 SEC) : SETUP UNITCELL - DONE(0.359791 SEC) : INIT K-POINTS - ---------------------------------------------------------------- - Cell relaxation calculations - ---------------------------------------------------------------- - SPIN KPOINTS PROCESSES THREADS/PROC THREADS/TOTAL - 1 14 24 1 24 - ---------------------------------------------------------------- - Use Systematically Improvable Atomic bases - ---------------------------------------------------------------- - TOTAL NBASE 74 - ELEMENT ORBITALS NBASE NATOM - Ca 4s2p1d-10au 15 2 - Mg 2s1p-9au 5 1 - O 2s2p1d-6au 13 3 - ---------------------------------------------------------------- - Initial plane wave basis and FFT box - ---------------------------------------------------------------- - DONE(0.391429 SEC) : INIT PLANEWAVE - START CHARGE : ATOMIC - DONE(1.04223 SEC) : CHARGE - DONE(1.06865 SEC) : POTENTIALS - - ================================================================ - RELAX STEP: 1 (CELL_CHANGE# 1 IONS_CHANGE# 1) - ================================================================ - DONE(1.34664 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.48151266e+03 0.00000000e+00 1.4105e-01 2.74 - GE2 -3.48509168e+03 -3.57901966e+00 1.3267e-01 2.63 - GE3 -3.48938014e+03 -4.28845811e+00 1.8968e-02 2.62 - GE4 -3.48939877e+03 -1.86340623e-02 1.3074e-02 2.62 - GE5 -3.48941687e+03 -1.80964085e-02 4.5962e-03 2.63 - GE6 -3.48942059e+03 -3.71761166e-03 8.6402e-04 2.62 - GE7 -3.48942070e+03 -1.07771593e-04 1.8585e-04 2.62 - GE8 -3.48942070e+03 -5.06365669e-06 7.5238e-05 2.64 - GE9 -3.48942070e+03 -6.57890258e-07 1.4179e-05 2.62 - GE10 -3.48942070e+03 -3.21152021e-08 1.4508e-06 2.63 - GE11 -3.48942070e+03 -3.19411883e-10 1.0531e-07 2.62 - GE12 -3.48942070e+03 0.00000000e+00 8.4683e-09 2.63 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 795.8706441515 0.0000000000 0.0000000000 - 0.0000000000 795.8706441515 -0.0000000000 - 0.0000000000 -0.0000000000 775.6446784355 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 789.128656 kbar - ETOT DIFF (eV) : 0.000000 - LARGEST GRAD (eV/Angstrom) : 2.053621 - DONE(35.848842 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 2 (CELL_CHANGE# 2 IONS_CHANGE# 1) - ================================================================ - DONE(35.894319 SEC) : LOCAL POTENTIAL - DONE(35.941634 SEC) : SYMMETRY - DONE(35.942069 SEC) : INIT K-POINTS - DONE(36.221258 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49319687e+03 0.00000000e+00 1.2896e-02 1.86 - GE2 -3.49324088e+03 -4.40146299e-02 7.8858e-03 1.76 - GE3 -3.49325613e+03 -1.52490404e-02 2.2295e-03 1.76 - GE4 -3.49325830e+03 -2.16222694e-03 9.2984e-04 1.77 - GE5 -3.49325839e+03 -9.17925359e-05 2.5732e-04 1.79 - GE6 -3.49325839e+03 -6.35833669e-06 1.1475e-04 1.77 - GE7 -3.49325840e+03 -3.16384199e-06 2.0573e-05 1.89 - GE8 -3.49325840e+03 -4.04005762e-08 3.2449e-06 1.76 - GE9 -3.49325840e+03 -2.72234825e-10 2.6239e-07 1.76 - GE10 -3.49325840e+03 -1.54678878e-12 3.4951e-08 1.78 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 123.8249257873 0.0000000000 0.0000000000 - -0.0000000000 123.8249257873 -0.0000000000 - -0.0000000000 -0.0000000000 103.7105916591 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 117.120148 kbar - ETOT DIFF (eV) : -3.837696 - LARGEST GRAD (eV/Angstrom) : 0.625993 - DONE(56.470057 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 3 (CELL_CHANGE# 3 IONS_CHANGE# 1) - ================================================================ - DONE(56.515503 SEC) : LOCAL POTENTIAL - DONE(56.562790 SEC) : SYMMETRY - DONE(56.563261 SEC) : INIT K-POINTS - DONE(56.836353 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49342008e+03 0.00000000e+00 1.0276e-02 1.71 - GE2 -3.49344398e+03 -2.38934342e-02 6.3488e-03 1.62 - GE3 -3.49345423e+03 -1.02480975e-02 2.0620e-03 1.61 - GE4 -3.49345596e+03 -1.73558556e-03 6.5602e-04 1.62 - GE5 -3.49345600e+03 -3.92977281e-05 1.9201e-04 1.62 - GE6 -3.49345600e+03 -1.49762719e-06 3.9273e-05 1.61 - GE7 -3.49345600e+03 -2.07557399e-07 2.3821e-05 1.61 - GE8 -3.49345600e+03 -1.46181594e-07 2.8017e-06 1.61 - GE9 -3.49345600e+03 -3.62721969e-10 2.5532e-07 1.62 - GE10 -3.49345600e+03 -6.18715512e-12 2.8842e-08 1.62 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 40.4808595719 0.0000000000 -0.0000000000 - 0.0000000000 40.4808595719 0.0000000000 - 0.0000000000 -0.0000000000 21.4195770160 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 34.127099 kbar - ETOT DIFF (eV) : -0.197606 - LARGEST GRAD (eV/Angstrom) : 0.440818 - DONE(75.287084 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 4 (CELL_CHANGE# 4 IONS_CHANGE# 1) - ================================================================ - DONE(75.332651 SEC) : LOCAL POTENTIAL - DONE(75.379944 SEC) : SYMMETRY - DONE(75.380387 SEC) : INIT K-POINTS - DONE(75.651137 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49348135e+03 0.00000000e+00 1.4521e-03 1.65 - GE2 -3.49348195e+03 -6.05622274e-04 8.3289e-04 1.54 - GE3 -3.49348217e+03 -2.16529184e-04 2.1976e-04 1.54 - GE4 -3.49348218e+03 -7.19139923e-06 1.3661e-04 1.54 - GE5 -3.49348218e+03 -2.07952449e-06 5.8090e-05 1.54 - GE6 -3.49348218e+03 -6.99146209e-07 2.0054e-05 1.54 - GE7 -3.49348218e+03 -2.70711238e-08 2.2335e-06 1.55 - GE8 -3.49348218e+03 -2.35885289e-10 4.3636e-07 1.55 - GE9 -3.49348218e+03 -4.64036634e-12 3.8286e-08 1.55 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 6.8484310769 0.0000000000 -0.0000000000 - 0.0000000000 6.8484310769 0.0000000000 - 0.0000000000 -0.0000000000 -11.6199621107 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.692300 kbar - ETOT DIFF (eV) : -0.026176 - LARGEST GRAD (eV/Angstrom) : 0.365764 - DONE(91.784653 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 5 (CELL_CHANGE# 5 IONS_CHANGE# 1) - ================================================================ - DONE(91.830512 SEC) : LOCAL POTENTIAL - DONE(91.877919 SEC) : SYMMETRY - DONE(91.878369 SEC) : INIT K-POINTS - DONE(92.144372 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49341573e+03 0.00000000e+00 1.4808e-03 1.49 - GE2 -3.49341641e+03 -6.88520158e-04 1.2308e-03 1.40 - GE3 -3.49341672e+03 -3.01523008e-04 2.8357e-04 1.40 - GE4 -3.49341672e+03 -1.10083875e-06 9.8470e-05 1.40 - GE5 -3.49341672e+03 -1.19546355e-06 4.4113e-05 1.41 - GE6 -3.49341672e+03 -7.79608614e-07 1.9120e-05 1.41 - GE7 -3.49341672e+03 -2.89187630e-08 2.0708e-06 1.41 - GE8 -3.49341672e+03 -1.80974287e-10 4.1888e-07 1.41 - GE9 -3.49341672e+03 -5.41376073e-12 3.7607e-08 1.41 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -49.1403633639 0.0000000000 -0.0000000000 - 0.0000000000 -49.1403633639 0.0000000000 - -0.0000000000 -0.0000000000 -66.3260985946 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -54.868942 kbar - ETOT DIFF (eV) : 0.065461 - LARGEST GRAD (eV/Angstrom) : 0.413742 - DONE(106.899826 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 6 (CELL_CHANGE# 6 IONS_CHANGE# 1) - ================================================================ - DONE(106.945322 SEC) : LOCAL POTENTIAL - DONE(106.992656 SEC) : SYMMETRY - DONE(106.993100 SEC) : INIT K-POINTS - DONE(107.260890 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49347978e+03 0.00000000e+00 3.5589e-03 1.57 - GE2 -3.49348373e+03 -3.95693907e-03 3.0129e-03 1.48 - GE3 -3.49348550e+03 -1.77020097e-03 7.7607e-04 1.48 - GE4 -3.49348553e+03 -2.41233798e-05 2.4256e-04 1.48 - GE5 -3.49348553e+03 -6.57033724e-06 1.0301e-04 1.48 - GE6 -3.49348554e+03 -4.45326600e-06 4.4171e-05 1.48 - GE7 -3.49348554e+03 -1.66545842e-07 4.1514e-06 1.48 - GE8 -3.49348554e+03 -7.05335684e-10 7.5102e-07 1.48 - GE9 -3.49348554e+03 -2.32018317e-11 1.0261e-07 1.48 - GE10 -3.49348554e+03 7.73394390e-13 1.3445e-08 1.49 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -21.0614480419 0.0000000000 -0.0000000000 - 0.0000000000 -21.0614480419 -0.0000000000 - 0.0000000000 0.0000000000 -34.8001747984 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -25.641024 kbar - ETOT DIFF (eV) : -0.068819 - LARGEST GRAD (eV/Angstrom) : 0.282677 - DONE(124.230481 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 7 (CELL_CHANGE# 7 IONS_CHANGE# 1) - ================================================================ - DONE(124.275987 SEC) : LOCAL POTENTIAL - DONE(124.323305 SEC) : SYMMETRY - DONE(124.323739 SEC) : INIT K-POINTS - DONE(124.591979 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49350614e+03 0.00000000e+00 2.7346e-04 1.63 - GE2 -3.49350616e+03 -1.28211590e-05 2.5330e-04 1.54 - GE3 -3.49350617e+03 -1.30827411e-05 4.0732e-05 1.54 - GE4 -3.49350617e+03 -1.01931060e-07 3.9625e-06 1.53 - GE5 -3.49350617e+03 -5.29775157e-10 2.0797e-06 1.56 - GE6 -3.49350617e+03 -6.05567808e-10 7.5073e-07 1.54 - GE7 -3.49350617e+03 -2.09589880e-10 1.8904e-07 1.54 - GE8 -3.49350617e+03 -8.50733829e-12 3.0512e-08 1.55 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 6.1020524272 0.0000000000 -0.0000000000 - 0.0000000000 6.1020524272 0.0000000000 - -0.0000000000 0.0000000000 -2.9405082509 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 3.087866 kbar - ETOT DIFF (eV) : -0.020631 - LARGEST GRAD (eV/Angstrom) : 0.315869 - DONE(139.175338 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 8 (CELL_CHANGE# 8 IONS_CHANGE# 1) - ================================================================ - DONE(139.220779 SEC) : LOCAL POTENTIAL - DONE(139.268175 SEC) : SYMMETRY - DONE(139.268611 SEC) : INIT K-POINTS - DONE(139.537572 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49351144e+03 0.00000000e+00 1.2402e-03 1.63 - GE2 -3.49351193e+03 -4.83374820e-04 9.1963e-04 1.54 - GE3 -3.49351209e+03 -1.65883657e-04 2.5863e-04 1.55 - GE4 -3.49351209e+03 -3.56054536e-07 8.5997e-05 1.54 - GE5 -3.49351209e+03 -6.84576232e-07 3.3215e-05 1.54 - GE6 -3.49351209e+03 -4.64219929e-07 1.8831e-05 1.55 - GE7 -3.49351209e+03 -3.64833336e-08 1.6817e-06 1.54 - GE8 -3.49351209e+03 -2.15003641e-10 3.5049e-07 1.55 - GE9 -3.49351209e+03 -3.09357756e-12 3.9289e-08 1.55 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 4.7535317753 0.0000000000 0.0000000000 - 0.0000000000 4.7535317753 0.0000000000 - 0.0000000000 -0.0000000000 -1.7527555888 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 2.584769 kbar - ETOT DIFF (eV) : -0.005925 - LARGEST GRAD (eV/Angstrom) : 0.267088 - DONE(155.652542 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 9 (CELL_CHANGE# 9 IONS_CHANGE# 1) - ================================================================ - DONE(155.698023 SEC) : LOCAL POTENTIAL - DONE(155.745351 SEC) : SYMMETRY - DONE(155.745796 SEC) : INIT K-POINTS - DONE(156.015007 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49352179e+03 0.00000000e+00 2.1330e-03 1.62 - GE2 -3.49352301e+03 -1.21676026e-03 8.6078e-04 1.53 - GE3 -3.49352316e+03 -1.54059665e-04 3.6810e-04 1.53 - GE4 -3.49352320e+03 -4.15120839e-05 1.1841e-04 1.53 - GE5 -3.49352321e+03 -3.16134547e-06 2.9017e-05 1.54 - GE6 -3.49352321e+03 -2.49094865e-07 1.9795e-05 1.53 - GE7 -3.49352321e+03 -6.31306373e-08 3.0350e-06 1.53 - GE8 -3.49352321e+03 -6.61252204e-10 4.5350e-07 1.53 - GE9 -3.49352321e+03 -3.09357756e-12 3.2076e-08 1.54 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 0.9127155671 0.0000000000 -0.0000000000 - 0.0000000000 0.9127155671 0.0000000000 - 0.0000000000 0.0000000000 3.1626521710 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 1.662694 kbar - ETOT DIFF (eV) : -0.011113 - LARGEST GRAD (eV/Angstrom) : 0.116751 - DONE(172.033918 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 10 (CELL_CHANGE# 10 IONS_CHANGE# 1) - ================================================================ - DONE(172.079297 SEC) : LOCAL POTENTIAL - DONE(172.126608 SEC) : SYMMETRY - DONE(172.127066 SEC) : INIT K-POINTS - DONE(172.400951 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49352123e+03 0.00000000e+00 2.9577e-03 1.63 - GE2 -3.49352340e+03 -2.17265096e-03 1.1926e-03 1.53 - GE3 -3.49352371e+03 -3.10243684e-04 5.2845e-04 1.53 - GE4 -3.49352380e+03 -8.16627075e-05 1.5799e-04 1.53 - GE5 -3.49352380e+03 -5.42635391e-06 3.7309e-05 1.53 - GE6 -3.49352380e+03 -3.43472956e-07 2.5194e-05 1.54 - GE7 -3.49352380e+03 -1.15765539e-07 3.8668e-06 1.54 - GE8 -3.49352380e+03 -1.13688975e-09 5.6264e-07 1.54 - GE9 -3.49352380e+03 -2.01082541e-11 4.5304e-08 1.54 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -0.0334245876 0.0000000000 -0.0000000000 - 0.0000000000 -0.0334245876 0.0000000000 - -0.0000000000 0.0000000000 -0.1120688169 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.059639 kbar - ETOT DIFF (eV) : -0.000596 - LARGEST GRAD (eV/Angstrom) : 0.096129 - DONE(188.438635 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 11 (CELL_CHANGE# 11 IONS_CHANGE# 1) - ================================================================ - DONE(188.484062 SEC) : LOCAL POTENTIAL - DONE(188.531730 SEC) : SYMMETRY - DONE(188.532189 SEC) : INIT K-POINTS - DONE(188.800881 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49352415e+03 0.00000000e+00 1.9115e-04 1.61 - GE2 -3.49352416e+03 -9.56097446e-06 7.8644e-05 1.52 - GE3 -3.49352416e+03 -1.16113180e-06 3.7088e-05 1.52 - GE4 -3.49352416e+03 -3.66799304e-07 1.1934e-05 1.52 - GE5 -3.49352416e+03 -3.15637719e-08 4.4547e-06 1.52 - GE6 -3.49352416e+03 -3.02242528e-09 1.5929e-06 1.52 - GE7 -3.49352416e+03 -5.23588002e-10 4.2873e-07 1.52 - GE8 -3.49352416e+03 -1.62412822e-11 5.2811e-08 1.52 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -1.4869166206 0.0000000000 0.0000000000 - 0.0000000000 -1.4869166206 -0.0000000000 - -0.0000000000 0.0000000000 -5.0577419627 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -2.677192 kbar - ETOT DIFF (eV) : -0.000358 - LARGEST GRAD (eV/Angstrom) : 0.074335 - DONE(203.183900 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 12 (CELL_CHANGE# 12 IONS_CHANGE# 1) - ================================================================ - DONE(203.229321 SEC) : LOCAL POTENTIAL - DONE(203.276477 SEC) : SYMMETRY - DONE(203.276925 SEC) : INIT K-POINTS - DONE(203.545108 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49352526e+03 0.00000000e+00 4.6305e-04 1.63 - GE2 -3.49352527e+03 -4.27177818e-06 1.2794e-04 1.54 - GE3 -3.49352527e+03 -1.63113517e-06 1.2772e-04 1.54 - GE4 -3.49352527e+03 -4.03242267e-06 1.6851e-05 1.53 - GE5 -3.49352527e+03 -3.77950105e-08 6.5839e-06 1.54 - GE6 -3.49352527e+03 -9.11522628e-09 3.0356e-06 1.53 - GE7 -3.49352527e+03 -2.62799414e-09 5.5805e-07 1.54 - GE8 -3.49352527e+03 -1.00541271e-11 7.9350e-08 1.55 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 1.1066430257 0.0000000000 0.0000000000 - 0.0000000000 1.1066430257 -0.0000000000 - 0.0000000000 0.0000000000 -0.6031132635 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.536724 kbar - ETOT DIFF (eV) : -0.001113 - LARGEST GRAD (eV/Angstrom) : 0.045035 - DONE(218.067813 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 13 (CELL_CHANGE# 13 IONS_CHANGE# 1) - ================================================================ - DONE(218.113251 SEC) : LOCAL POTENTIAL - DONE(218.160551 SEC) : SYMMETRY - DONE(218.161030 SEC) : INIT K-POINTS - DONE(218.429991 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49352543e+03 0.00000000e+00 3.1433e-04 1.62 - GE2 -3.49352545e+03 -2.06739759e-05 9.1980e-05 1.54 - GE3 -3.49352545e+03 -1.24400720e-06 4.8297e-05 1.53 - GE4 -3.49352545e+03 -7.50668970e-07 2.0489e-05 1.54 - GE5 -3.49352545e+03 -1.02459289e-07 2.2467e-06 1.53 - GE6 -3.49352545e+03 -5.80819187e-10 4.3033e-07 1.54 - GE7 -3.49352545e+03 -7.73394390e-13 2.1190e-07 1.54 - GE8 -3.49352545e+03 -1.31477046e-11 3.3350e-08 1.54 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 2.6046731997 0.0000000000 -0.0000000000 - 0.0000000000 2.6046731997 0.0000000000 - -0.0000000000 0.0000000000 2.0355843098 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 2.414977 kbar - ETOT DIFF (eV) : -0.000178 - LARGEST GRAD (eV/Angstrom) : 0.033492 - DONE(232.943805 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 14 (CELL_CHANGE# 14 IONS_CHANGE# 1) - ================================================================ - DONE(232.989461 SEC) : LOCAL POTENTIAL - DONE(233.037352 SEC) : SYMMETRY - DONE(233.037796 SEC) : INIT K-POINTS - DONE(233.306022 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49352571e+03 0.00000000e+00 2.3643e-04 1.62 - GE2 -3.49352573e+03 -1.83137139e-05 1.5099e-04 1.52 - GE3 -3.49352573e+03 -4.54515608e-06 4.3895e-05 1.52 - GE4 -3.49352573e+03 2.33178409e-09 1.6200e-05 1.52 - GE5 -3.49352574e+03 -2.67524854e-08 5.5526e-06 1.52 - GE6 -3.49352574e+03 -1.08986737e-08 3.8741e-06 1.52 - GE7 -3.49352574e+03 -1.71848234e-09 3.7894e-07 1.53 - GE8 -3.49352574e+03 -1.54678878e-11 7.8206e-08 1.54 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -0.1457261873 0.0000000000 0.0000000000 - 0.0000000000 -0.1457261873 0.0000000000 - 0.0000000000 0.0000000000 0.1540702038 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.045794 kbar - ETOT DIFF (eV) : -0.000284 - LARGEST GRAD (eV/Angstrom) : 0.006450 - - ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Geometry relaxation thresholds are reached within 13 steps. - ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - - TIME STATISTICS ------------------------------------------------------------------ - CLASS_NAME NAME TIME/s CALLS AVG/s PER/% ------------------------------------------------------------------ - total 247.74 145 1.71 100.00 - Driver atomic_world 247.74 1 247.74 100.00 - Relax_Driver relax_driver 246.67 1 246.67 99.57 - ESolver_KS runner 216.87 14 15.49 87.54 - ESolver_KS_LCAO before_scf 4.98 14 0.36 2.01 - Potential cal_veff 3.28 141 0.02 1.33 - PotXC cal_veff 2.93 141 0.02 1.18 - XC_Functional v_xc 3.46 169 0.02 1.40 - HSolverLCAO solve 205.30 127 1.62 82.87 - HamiltLCAO updateHk 103.01 1778 0.06 41.58 - OperatorLCAO init 103.01 8890 0.01 41.58 - Veff contributeHR 101.34 127 0.80 40.91 - Gint cal_gint_vl 101.34 127 0.80 40.91 - Gint hr_gint_to_hR 3.38 127 0.03 1.36 - HSolverLCAO hamiltSolvePsiK 17.49 1778 0.01 7.06 - DiagoElpa elpa_solve 14.35 1778 0.01 5.79 - LCAO_domain dm2rho 83.40 127 0.66 33.67 - Gint cal_gint_rho 83.14 127 0.65 33.56 - ESolver_KS_LCAO cal_force 29.76 14 2.13 12.01 - Force_Stress_LCAO getForceStress 29.76 14 2.13 12.01 - Stress stress_loc 2.64 14 0.19 1.07 - Stress stress_cc 3.66 14 0.26 1.48 - Gint cal_gint_fvl 19.12 14 1.37 7.72 ------------------------------------------------------------------ - - - START Time : Fri Jun 26 13:05:02 2026 - FINISH Time : Fri Jun 26 13:09:10 2026 - TOTAL Time : 248 - SEE INFORMATION IN : OUT.CaOMgO/ diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/8/str.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/8/str.out deleted file mode 100644 index 92978786dd7..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/8/str.out +++ /dev/null @@ -1,12 +0,0 @@ -4.194000 0.000000 0.000000 -0.000000 4.194000 0.000000 -0.000000 0.000000 4.194000 --0.000000 -0.500000 -1.500000 -0.000000 0.500000 -1.500000 -0.500000 -0.000000 1.500000 -0.500000 0.000000 -0.500000 Mg -0.500000 0.000000 -1.000000 O -0.500000 0.000000 -1.500000 Ca -0.500000 -0.000000 1.000000 O -0.500000 -0.000000 0.500000 Ca -0.500000 0.000000 0.000000 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/8/str_relax.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/8/str_relax.out deleted file mode 100644 index 057dfd11241..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/8/str_relax.out +++ /dev/null @@ -1,12 +0,0 @@ -0 -2.3515095 -6.95231189 --0 2.3515095 -6.95231189 -2.3515095 -0 6.95231189 -1 0 0 -0 1 0 -0 0 1 -0.0043205017 0.0043205017 0 Ca -0.3290128313 0.3290128313 0 Ca -0.666666667 0.666666667 0 Mg -0.8244764336 0.8244764336 0 O -0.166666667 0.166666667 0 O -0.5088568994 0.5088568994 0 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/9/INPUT b/interfaces/ATAT_interface/examples/CaO-MgO_maps/9/INPUT deleted file mode 100644 index b2e869024c5..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/9/INPUT +++ /dev/null @@ -1,9 +0,0 @@ -INPUT_PARAMETERS -suffix CaOMgO -calculation cell-relax -ecutwfc 100 -basis_type lcao -kspacing 0.5 -scf_nmax 100 -pseudo_dir /home/chenshengjun/ABACUS-pot/apns-pseudopotentials-v1 -orbital_dir /home/chenshengjun/ABACUS-pot/apns-orbitals-efficiency-v1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/9/KPT b/interfaces/ATAT_interface/examples/CaO-MgO_maps/9/KPT deleted file mode 100644 index 8719a39c88d..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/9/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -3 3 4 0 0 0 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/9/STRU b/interfaces/ATAT_interface/examples/CaO-MgO_maps/9/STRU deleted file mode 100644 index c9cad509f0b..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/9/STRU +++ /dev/null @@ -1,38 +0,0 @@ -ATOMIC_SPECIES -Ca 40.078 Ca.upf -Mg 24.305 Mg.PD04.PBE.UPF -O 15.999 O.upf - -NUMERICAL_ORBITAL -Ca_gga_10au_100Ry_4s2p1d.orb -Mg_gga_9au_100Ry_2s1p.orb -O_gga_6au_100Ry_2s2p1d.orb - -LATTICE_CONSTANT -1.889726 - -LATTICE_VECTORS -0.000000000 -2.097000000 -6.291000000 -0.000000000 2.097000000 -6.291000000 -2.097000000 0.000000000 6.291000000 - -ATOMIC_POSITIONS -Direct - -Ca -0.0 -1 -0.333333333 0.333333333 1.000000000 1 1 1 - -Mg -0.0 -2 -0.666666667 0.666666667 1.000000000 1 1 1 -1.000000000 1.000000000 1.000000000 1 1 1 - -O -0.0 -3 -0.833333333 0.833333333 1.000000000 1 1 1 -0.166666667 0.166666667 1.000000000 1 1 1 -0.500000000 0.500000000 1.000000000 1 1 1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/9/energy b/interfaces/ATAT_interface/examples/CaO-MgO_maps/9/energy deleted file mode 100644 index f3372937c86..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/9/energy +++ /dev/null @@ -1 +0,0 @@ --2466.6561866422580351 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/9/log.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/9/log.out deleted file mode 100644 index 0cceedfa9a4..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/9/log.out +++ /dev/null @@ -1,373 +0,0 @@ - - ABACUS v3.11.0-beta.4 - - Atomic-orbital Based Ab-initio Computation at UStc - - Website: http://abacus.ustc.edu.cn/ - Documentation: https://abacus.deepmodeling.com/ - Repository: https://github.com/abacusmodeling/abacus-develop - https://github.com/deepmodeling/abacus-develop - Commit: unknown - - Fri Jun 26 13:01:35 2026 - MAKE THE DIR : OUT.CaOMgO/ - RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz (x2) - WARNING: some of potential function is set to zero cause of less than 1e-30. - WARNING: some of potential function is set to zero cause of less than 1e-30. - WARNING: some of potential function is set to zero cause of less than 1e-30. - -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - Warning: the number of valence electrons in pseudopotential > 2 for Ca: [Ar] 4s2 - Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. - If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - - UNIFORM GRID DIM : 80 * 80 * 80 - UNIFORM GRID DIM(BIG): 20 * 20 * 20 - DONE(0.212481 SEC) : SYMMETRY - DONE(0.212521 SEC) : SETUP UNITCELL - DONE(0.356556 SEC) : INIT K-POINTS - ---------------------------------------------------------------- - Cell relaxation calculations - ---------------------------------------------------------------- - SPIN KPOINTS PROCESSES THREADS/PROC THREADS/TOTAL - 1 14 24 1 24 - ---------------------------------------------------------------- - Use Systematically Improvable Atomic bases - ---------------------------------------------------------------- - TOTAL NBASE 64 - ELEMENT ORBITALS NBASE NATOM - Ca 4s2p1d-10au 15 1 - Mg 2s1p-9au 5 2 - O 2s2p1d-6au 13 3 - ---------------------------------------------------------------- - Initial plane wave basis and FFT box - ---------------------------------------------------------------- - DONE(0.375187 SEC) : INIT PLANEWAVE - START CHARGE : ATOMIC - DONE(1.01371 SEC) : CHARGE - DONE(1.04001 SEC) : POTENTIALS - - ================================================================ - RELAX STEP: 1 (CELL_CHANGE# 1 IONS_CHANGE# 1) - ================================================================ - DONE(1.30945 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.45796507e+03 0.00000000e+00 1.7332e-01 1.98 - GE2 -2.46207112e+03 -4.10605650e+00 1.4343e-01 1.91 - GE3 -2.46498007e+03 -2.90894817e+00 2.2906e-02 1.87 - GE4 -2.46497817e+03 1.90161730e-03 1.2675e-02 1.86 - GE5 -2.46500247e+03 -2.43018960e-02 3.7008e-03 1.87 - GE6 -2.46500427e+03 -1.79617469e-03 4.6597e-04 1.86 - GE7 -2.46500429e+03 -2.58667423e-05 1.2975e-04 1.86 - GE8 -2.46500430e+03 -3.00783519e-07 3.1356e-05 1.86 - GE9 -2.46500430e+03 -1.56927136e-07 1.7606e-06 1.86 - GE10 -2.46500430e+03 -3.31012799e-10 2.5854e-07 1.86 - GE11 -2.46500430e+03 -6.57385232e-12 2.1441e-08 1.86 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 442.9894411705 0.0000000000 0.0000000000 - -0.0000000000 442.9894411705 -0.0000000000 - 0.0000000000 -0.0000000000 425.9771039282 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 437.318662 kbar - ETOT DIFF (eV) : 0.000000 - LARGEST GRAD (eV/Angstrom) : 2.245268 - DONE(24.103338 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 2 (CELL_CHANGE# 2 IONS_CHANGE# 1) - ================================================================ - DONE(24.148732 SEC) : LOCAL POTENTIAL - DONE(24.196222 SEC) : SYMMETRY - DONE(24.196616 SEC) : INIT K-POINTS - DONE(24.459628 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.46590104e+03 0.00000000e+00 2.6551e-02 1.13 - GE2 -2.46601198e+03 -1.10938208e-01 2.0149e-02 1.04 - GE3 -2.46606849e+03 -5.65104428e-02 3.7023e-03 1.04 - GE4 -2.46607064e+03 -2.14704484e-03 2.5006e-03 1.04 - GE5 -2.46607106e+03 -4.24776225e-04 1.3546e-03 1.04 - GE6 -2.46607119e+03 -1.20306515e-04 4.7405e-04 1.05 - GE7 -2.46607120e+03 -1.12301599e-05 3.5182e-05 1.04 - GE8 -2.46607120e+03 -8.12996050e-08 2.3640e-06 1.04 - GE9 -2.46607120e+03 -1.03634848e-10 4.2665e-07 1.05 - GE10 -2.46607120e+03 -5.02706354e-12 6.0794e-08 1.07 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -133.1317683244 0.0000000000 -0.0000000000 - -0.0000000000 -133.1317683244 0.0000000000 - -0.0000000000 0.0000000000 -159.4722739890 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -141.911937 kbar - ETOT DIFF (eV) : -1.066901 - LARGEST GRAD (eV/Angstrom) : 0.820506 - DONE(36.656903 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 3 (CELL_CHANGE# 3 IONS_CHANGE# 1) - ================================================================ - DONE(36.701929 SEC) : LOCAL POTENTIAL - DONE(36.749248 SEC) : SYMMETRY - DONE(36.749656 SEC) : INIT K-POINTS - DONE(37.032816 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.46615268e+03 0.00000000e+00 3.8969e-02 1.38 - GE2 -2.46651053e+03 -3.57841835e-01 2.6694e-02 1.32 - GE3 -2.46661715e+03 -1.06628922e-01 4.3048e-03 1.33 - GE4 -2.46661768e+03 -5.28019735e-04 2.3963e-03 1.32 - GE5 -2.46661840e+03 -7.17317794e-04 1.1650e-03 1.32 - GE6 -2.46661861e+03 -2.10424312e-04 2.7765e-04 1.32 - GE7 -2.46661861e+03 -3.14435013e-06 3.5238e-05 1.34 - GE8 -2.46661861e+03 -3.27211566e-08 3.4882e-06 1.33 - GE9 -2.46661861e+03 -2.58313726e-10 4.4888e-07 1.32 - GE10 -2.46661861e+03 -1.46944934e-11 1.1127e-07 1.33 - GE11 -2.46661861e+03 -8.50733829e-12 3.3719e-09 1.33 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 5.8587109227 0.0000000000 -0.0000000000 - 0.0000000000 5.8587109227 0.0000000000 - 0.0000000000 0.0000000000 -26.0509530562 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -4.777844 kbar - ETOT DIFF (eV) : -0.547417 - LARGEST GRAD (eV/Angstrom) : 0.598142 - DONE(53.582642 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 4 (CELL_CHANGE# 4 IONS_CHANGE# 1) - ================================================================ - DONE(53.627982 SEC) : LOCAL POTENTIAL - DONE(53.675313 SEC) : SYMMETRY - DONE(53.675726 SEC) : INIT K-POINTS - DONE(53.958651 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.46659153e+03 0.00000000e+00 1.0980e-02 1.39 - GE2 -2.46661165e+03 -2.01117921e-02 6.4790e-03 1.33 - GE3 -2.46661845e+03 -6.80130557e-03 1.3187e-03 1.33 - GE4 -2.46661857e+03 -1.25782955e-04 6.9367e-04 1.33 - GE5 -2.46661860e+03 -2.25794461e-05 2.9227e-04 1.34 - GE6 -2.46661861e+03 -1.66547593e-05 1.2234e-04 1.33 - GE7 -2.46661861e+03 -8.31953880e-07 8.5677e-06 1.33 - GE8 -2.46661861e+03 -3.20262617e-09 7.5708e-07 1.33 - GE9 -2.46661861e+03 -1.77880710e-11 1.0341e-07 1.33 - GE10 -2.46661861e+03 -2.32018317e-12 6.4411e-09 1.34 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 5.8587221292 0.0000000000 0.0000000000 - 0.0000000000 5.8587221292 0.0000000000 - -0.0000000000 -0.0000000000 -26.0509411857 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -4.777832 kbar - ETOT DIFF (eV) : -0.000000 - LARGEST GRAD (eV/Angstrom) : 0.598142 - DONE(69.255585 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 5 (CELL_CHANGE# 5 IONS_CHANGE# 1) - ================================================================ - DONE(69.301191 SEC) : LOCAL POTENTIAL - DONE(69.348845 SEC) : SYMMETRY - DONE(69.349249 SEC) : INIT K-POINTS - DONE(69.631775 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.46664945e+03 0.00000000e+00 2.1443e-03 1.40 - GE2 -2.46664945e+03 7.74118868e-06 6.6170e-04 1.34 - GE3 -2.46664950e+03 -5.36457722e-05 5.4404e-04 1.33 - GE4 -2.46664953e+03 -3.27255235e-05 6.3383e-05 1.33 - GE5 -2.46664953e+03 -2.43532226e-07 4.4869e-05 1.33 - GE6 -2.46664953e+03 -3.44280767e-07 8.2739e-06 1.34 - GE7 -2.46664953e+03 -6.34299409e-09 1.1660e-06 1.35 - GE8 -2.46664953e+03 -3.55761420e-11 5.7253e-08 1.35 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 0.7457446124 0.0000000000 0.0000000000 - 0.0000000000 0.7457446124 0.0000000000 - -0.0000000000 0.0000000000 -7.9716573935 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -2.160056 kbar - ETOT DIFF (eV) : -0.030920 - LARGEST GRAD (eV/Angstrom) : 0.233010 - DONE(82.292381 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 6 (CELL_CHANGE# 6 IONS_CHANGE# 1) - ================================================================ - DONE(82.337910 SEC) : LOCAL POTENTIAL - DONE(82.385246 SEC) : SYMMETRY - DONE(82.385644 SEC) : INIT K-POINTS - DONE(82.668510 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.46665448e+03 0.00000000e+00 8.6793e-04 1.39 - GE2 -2.46665448e+03 -1.37217102e-06 2.6158e-04 1.33 - GE3 -2.46665449e+03 -2.37986099e-06 1.5915e-04 1.33 - GE4 -2.46665449e+03 -3.39609426e-06 2.6252e-05 1.33 - GE5 -2.46665449e+03 -4.62261694e-08 6.2854e-06 1.33 - GE6 -2.46665449e+03 -1.58700529e-09 2.1482e-06 1.34 - GE7 -2.46665449e+03 -1.35692046e-09 4.7084e-07 1.33 - GE8 -2.46665449e+03 -3.48027476e-12 2.1043e-08 1.34 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -1.8931918410 0.0000000000 0.0000000000 - 0.0000000000 -1.8931918410 -0.0000000000 - -0.0000000000 0.0000000000 5.0112833444 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.408300 kbar - ETOT DIFF (eV) : -0.004957 - LARGEST GRAD (eV/Angstrom) : 0.156040 - DONE(95.281187 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 7 (CELL_CHANGE# 7 IONS_CHANGE# 1) - ================================================================ - DONE(95.326572 SEC) : LOCAL POTENTIAL - DONE(95.373855 SEC) : SYMMETRY - DONE(95.374256 SEC) : INIT K-POINTS - DONE(95.655000 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.46665580e+03 0.00000000e+00 1.5735e-03 1.39 - GE2 -2.46665605e+03 -2.50457712e-04 4.2667e-04 1.33 - GE3 -2.46665606e+03 -5.43166984e-06 2.1066e-04 1.33 - GE4 -2.46665606e+03 -8.42403212e-07 7.4409e-05 1.33 - GE5 -2.46665606e+03 -1.40137130e-06 4.3460e-05 1.34 - GE6 -2.46665606e+03 -1.16636768e-07 1.2704e-05 1.34 - GE7 -2.46665606e+03 -2.79164439e-08 1.3764e-06 1.33 - GE8 -2.46665606e+03 -6.03247624e-11 1.3228e-07 1.33 - GE9 -2.46665606e+03 2.70688037e-12 1.1097e-08 1.34 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -1.2050526366 0.0000000000 -0.0000000000 - 0.0000000000 -1.2050526366 0.0000000000 - 0.0000000000 0.0000000000 2.8907573070 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.160217 kbar - ETOT DIFF (eV) : -0.001572 - LARGEST GRAD (eV/Angstrom) : 0.007101 - DONE(109.615863 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 8 (CELL_CHANGE# 8 IONS_CHANGE# 1) - ================================================================ - DONE(109.661264 SEC) : LOCAL POTENTIAL - DONE(109.708519 SEC) : SYMMETRY - DONE(109.708944 SEC) : INIT K-POINTS - DONE(109.991633 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.46665580e+03 0.00000000e+00 1.1083e-03 1.39 - GE2 -2.46665604e+03 -2.39927318e-04 3.3451e-04 1.33 - GE3 -2.46665606e+03 -1.74397543e-05 1.8026e-04 1.33 - GE4 -2.46665607e+03 -9.07114783e-06 6.0439e-05 1.33 - GE5 -2.46665607e+03 -2.42679172e-07 1.3083e-05 1.33 - GE6 -2.46665607e+03 -4.62230758e-08 1.1034e-05 1.34 - GE7 -2.46665607e+03 -1.08333219e-08 9.3271e-07 1.33 - GE8 -2.46665607e+03 -3.94431139e-11 5.9472e-08 1.36 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -1.1529643885 0.0000000000 0.0000000000 - 0.0000000000 -1.1529643885 0.0000000000 - 0.0000000000 0.0000000000 2.7526558187 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.148909 kbar - ETOT DIFF (eV) : -0.000007 - LARGEST GRAD (eV/Angstrom) : 0.008090 - DONE(122.615429 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 9 (CELL_CHANGE# 9 IONS_CHANGE# 1) - ================================================================ - DONE(122.660735 SEC) : LOCAL POTENTIAL - DONE(122.708084 SEC) : SYMMETRY - DONE(122.708482 SEC) : INIT K-POINTS - DONE(122.991003 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.46665617e+03 0.00000000e+00 2.0048e-04 1.39 - GE2 -2.46665618e+03 -2.28162830e-06 9.7686e-05 1.33 - GE3 -2.46665618e+03 -2.04572058e-06 4.9687e-05 1.32 - GE4 -2.46665618e+03 -4.38346406e-07 9.4783e-06 1.33 - GE5 -2.46665618e+03 -2.07184623e-08 5.3657e-06 1.33 - GE6 -2.46665618e+03 -4.66163469e-09 1.1155e-06 1.33 - GE7 -2.46665618e+03 -4.79504522e-11 5.2306e-08 1.33 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -0.6117997337 0.0000000000 -0.0000000000 - 0.0000000000 -0.6117997337 0.0000000000 - -0.0000000000 0.0000000000 0.5508495059 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.224250 kbar - ETOT DIFF (eV) : -0.000109 - LARGEST GRAD (eV/Angstrom) : 0.005205 - DONE(134.274089 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 10 (CELL_CHANGE# 10 IONS_CHANGE# 1) - ================================================================ - DONE(134.319412 SEC) : LOCAL POTENTIAL - DONE(134.366679 SEC) : SYMMETRY - DONE(134.367100 SEC) : INIT K-POINTS - DONE(134.652507 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.46665619e+03 0.00000000e+00 1.1428e-04 1.39 - GE2 -2.46665619e+03 9.16696637e-08 5.2488e-05 1.32 - GE3 -2.46665619e+03 -6.26539170e-07 3.2919e-05 1.33 - GE4 -2.46665619e+03 -1.59346313e-07 5.1513e-06 1.33 - GE5 -2.46665619e+03 -4.34454299e-09 2.6838e-06 1.33 - GE6 -2.46665619e+03 -7.98529708e-10 1.8442e-07 1.34 - GE7 -2.46665619e+03 5.02706354e-12 2.4151e-08 1.35 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -0.4190930528 0.0000000000 -0.0000000000 - 0.0000000000 -0.4190930528 -0.0000000000 - 0.0000000000 0.0000000000 -0.2185014891 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.352229 kbar - ETOT DIFF (eV) : -0.000008 - LARGEST GRAD (eV/Angstrom) : 0.009524 - - ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Geometry relaxation thresholds are reached within 9 steps. - ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - - TIME STATISTICS ------------------------------------------------------------------ - CLASS_NAME NAME TIME/s CALLS AVG/s PER/% ------------------------------------------------------------------ - total 145.96 105 1.39 100.00 - Driver atomic_world 145.96 1 145.96 100.00 - Relax_Driver relax_driver 144.91 1 144.91 99.29 - ESolver_KS runner 126.52 10 12.65 86.68 - ESolver_KS_LCAO before_scf 3.62 10 0.36 2.48 - Potential cal_veff 2.34 99 0.02 1.60 - PotXC cal_veff 2.08 99 0.02 1.43 - XC_Functional v_xc 2.46 119 0.02 1.69 - HSolverLCAO solve 118.26 89 1.33 81.02 - HamiltLCAO updateHk 58.89 1246 0.05 40.35 - OperatorLCAO init 58.89 6230 0.01 40.35 - Veff contributeHR 57.97 89 0.65 39.72 - Gint cal_gint_vl 57.97 89 0.65 39.71 - Gint hr_gint_to_hR 2.55 89 0.03 1.75 - HSolverLCAO hamiltSolvePsiK 10.19 1246 0.01 6.98 - DiagoElpa elpa_solve 8.22 1246 0.01 5.63 - LCAO_domain dm2rho 48.41 89 0.54 33.17 - Gint cal_gint_rho 47.88 89 0.54 32.81 - ESolver_KS_LCAO cal_force 18.37 10 1.84 12.58 - Force_Stress_LCAO getForceStress 18.37 10 1.84 12.58 - Stress stress_loc 1.87 10 0.19 1.28 - Stress stress_cc 2.58 10 0.26 1.77 - Gint cal_gint_fvl 11.32 10 1.13 7.76 ------------------------------------------------------------------ - - - START Time : Fri Jun 26 13:01:35 2026 - FINISH Time : Fri Jun 26 13:04:01 2026 - TOTAL Time : 146 - SEE INFORMATION IN : OUT.CaOMgO/ diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/9/str.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/9/str.out deleted file mode 100644 index 1dcd3669ff2..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/9/str.out +++ /dev/null @@ -1,12 +0,0 @@ -4.194000 0.000000 0.000000 -0.000000 4.194000 0.000000 -0.000000 0.000000 4.194000 --0.000000 -0.500000 -1.500000 -0.000000 0.500000 -1.500000 -0.500000 -0.000000 1.500000 -0.500000 0.000000 -0.500000 Mg -0.500000 0.000000 -1.000000 O -0.500000 0.000000 -1.500000 Mg -0.500000 -0.000000 1.000000 O -0.500000 -0.000000 0.500000 Ca -0.500000 0.000000 0.000000 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/9/str_relax.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/9/str_relax.out deleted file mode 100644 index dad7f16e707..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/9/str_relax.out +++ /dev/null @@ -1,12 +0,0 @@ -0 -2.26251735 -6.68180991 --0 2.26251735 -6.68180991 -2.26251735 -0 6.68180991 -1 0 0 -0 1 0 -0 0 1 -0.333333333 0.333333333 0 Ca -0.6621851043 0.6621851043 0 Mg -0.0044815627 0.0044815627 0 Mg -0.833333333 0.833333333 0 O -0.159716382 0.159716382 0 O -0.5069502849999999 0.5069502849999999 0 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/abacus.wrap b/interfaces/ATAT_interface/examples/CaO-MgO_maps/abacus.wrap index f157d1c5229..525a9094bb6 100644 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/abacus.wrap +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/abacus.wrap @@ -7,5 +7,5 @@ basis_type lcao kspacing 0.5 scf_nmax 100 # ... 其他参数 ... -pseudo_dir ../../tests/PP_ORB/ -orbital_dir ../../tests/PP_ORB/ \ No newline at end of file +pseudo_dir ../../../../../tests/PP_ORB/PP +orbital_dir ../../../../../tests/PP_ORB/ORB \ No newline at end of file diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/clusinfo.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/clusinfo.out index 4139b6657f7..19bafb8afdd 100644 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/clusinfo.out +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/clusinfo.out @@ -1,7 +1,3 @@ -2 2.965606 6 -0.005151 -2 4.194000 3 0.012815 -2 5.136580 12 -0.005264 -2 5.931212 6 0.003585 -2 6.631296 12 -0.002722 -2 7.264221 4 -0.000187 -2 7.846256 24 -0.002041 +2 2.965606 6 -0.009625 +2 4.194000 3 0.014247 +2 5.136580 12 -0.009874 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/clusters.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/clusters.out index d722b040d0e..ae348b5b611 100644 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/clusters.out +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/clusters.out @@ -25,27 +25,3 @@ 1.000000 1.000000 1.000000 0.500000 2.000000 0.500000 -6 -5.931212 -2 -1.000000 1.000000 1.000000 -0.000000 -0.000000 1.000000 - -12 -6.631296 -2 -1.000000 1.000000 1.000000 -2.500000 1.000000 0.500000 - -4 -7.264221 -2 -1.000000 1.000000 1.000000 --0.000000 2.000000 -0.000000 - -24 -7.846256 -2 -1.000000 1.000000 1.000000 -2.500000 -0.000000 1.500000 - diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/eci.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/eci.out index c2e43ef3653..aca0683204f 100644 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/eci.out +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/eci.out @@ -1,9 +1,5 @@ -0.114496 -0.006464 --0.005151 -0.012815 --0.005264 -0.003585 --0.002722 --0.000187 --0.002041 +0.131877 +0.001311 +-0.009625 +0.014247 +-0.009874 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/fit.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/fit.out index 009b2a67e68..9733918ea2c 100644 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/fit.out +++ b/interfaces/ATAT_interface/examples/CaO-MgO_maps/fit.out @@ -1,15 +1,7 @@ -0.000000 0.000000 -0.008480 0.008480 1.000000 0 -1.000000 -0.000000 0.004448 -0.004448 1.000000 1 -0.500000 0.097742 0.098310 -0.000567 1.000000 2 -0.500000 0.236588 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+0.333333 0.000000 0.188263 ? u +0.666667 0.000000 0.189137 ? u +0.250000 0.000000 0.072727 ? u +0.500000 0.000000 0.103004 ? u +0.750000 0.000000 0.074038 ? u +0.250000 0.000000 0.091977 ? u +0.500000 0.000000 0.141502 ? u +0.750000 0.000000 0.093287 ? u +0.250000 0.000000 0.101850 ? u +0.750000 0.000000 0.103161 ? u +0.250000 0.000000 0.120221 ? u +0.500000 0.000000 0.125879 ? u +0.750000 0.000000 0.121532 ? u +0.250000 0.000000 0.116097 ? u +0.500000 0.000000 0.117631 ? u +0.750000 0.000000 0.117408 ? u +0.250000 0.000000 0.140466 ? u +0.500000 0.000000 0.166369 ? u +0.750000 0.000000 0.141777 ? u +0.250000 0.000000 0.173962 ? u +0.750000 0.000000 0.175273 ? u +0.200000 0.000000 0.057597 ? u diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/0/INPUT b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/0/INPUT index b2e869024c5..d97a6af3930 100644 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/0/INPUT +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/0/INPUT @@ -5,5 +5,5 @@ ecutwfc 100 basis_type lcao kspacing 0.5 scf_nmax 100 -pseudo_dir /home/chenshengjun/ABACUS-pot/apns-pseudopotentials-v1 -orbital_dir /home/chenshengjun/ABACUS-pot/apns-orbitals-efficiency-v1 +pseudo_dir ../../../../../tests/PP_ORB/PP +orbital_dir ../../../../../tests/PP_ORB/ORB diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/0/log.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/0/log.out index 531ae859c96..d70dcc926a1 100644 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/0/log.out +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/0/log.out @@ -9,7 +9,7 @@ https://github.com/deepmodeling/abacus-develop Commit: unknown - Fri Jun 26 14:18:33 2026 + Tue Jun 30 13:50:59 2026 MAKE THE DIR : OUT.CaOMgO/ RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz (x2) WARNING: some of potential function is set to zero cause of less than 1e-30. @@ -23,9 +23,9 @@ UNIFORM GRID DIM : 36 * 36 * 36 UNIFORM GRID DIM(BIG): 18 * 18 * 18 - DONE(0.19433 SEC) : SYMMETRY - DONE(0.194425 SEC) : SETUP UNITCELL - DONE(0.333867 SEC) : INIT K-POINTS + DONE(0.195867 SEC) : SYMMETRY + DONE(0.195966 SEC) : SETUP UNITCELL + DONE(0.341982 SEC) : INIT K-POINTS ---------------------------------------------------------------- Cell relaxation calculations ---------------------------------------------------------------- @@ -41,25 +41,25 @@ ---------------------------------------------------------------- Initial plane wave basis and FFT box ---------------------------------------------------------------- - DONE(0.336657 SEC) : INIT PLANEWAVE + DONE(0.350699 SEC) : INIT PLANEWAVE START CHARGE : ATOMIC - DONE(0.823481 SEC) : CHARGE - DONE(0.829435 SEC) : POTENTIALS + DONE(0.84349 SEC) : CHARGE + DONE(0.849522 SEC) : POTENTIALS ================================================================ RELAX STEP: 1 (CELL_CHANGE# 1 IONS_CHANGE# 1) ================================================================ - DONE(0.899773 SEC) : INIT SCF + DONE(0.919985 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s GE1 -1.50147648e+03 0.00000000e+00 1.2065e-01 1.32 - GE2 -1.50260935e+03 -1.13287459e+00 1.2471e-01 1.28 + GE2 -1.50260935e+03 -1.13287459e+00 1.2471e-01 1.39 GE3 -1.50450108e+03 -1.89172560e+00 1.4485e-02 1.28 GE4 -1.50449773e+03 3.35417702e-03 7.7438e-03 1.27 - GE5 -1.50450291e+03 -5.18174947e-03 1.1076e-03 1.28 - GE6 -1.50450296e+03 -4.90215812e-05 2.0225e-04 1.26 - GE7 -1.50450296e+03 -3.21725686e-06 1.9605e-05 1.28 - GE8 -1.50450296e+03 -2.57519064e-08 4.0467e-07 1.27 - GE9 -1.50450296e+03 -5.41376073e-12 2.3065e-08 1.29 + GE5 -1.50450291e+03 -5.18174947e-03 1.1076e-03 1.32 + GE6 -1.50450296e+03 -4.90215812e-05 2.0225e-04 1.33 + GE7 -1.50450296e+03 -3.21725686e-06 1.9605e-05 1.29 + GE8 -1.50450296e+03 -2.57519064e-08 4.0467e-07 1.26 + GE9 -1.50450296e+03 -5.41376073e-12 2.3065e-08 1.30 ---------------------------------------------------------------- Stress_x Stress_y Stress_z ---------------------------------------------------------------- @@ -70,18 +70,18 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 1159.229842 kbar ETOT DIFF (eV) : 0.000000 LARGEST GRAD (eV/Angstrom) : 0.000000 - DONE(13.316222 SEC) : SETUP UNITCELL + DONE(13.610050 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 2 (CELL_CHANGE# 2 IONS_CHANGE# 1) ================================================================ - DONE(13.323206 SEC) : LOCAL POTENTIAL - DONE(13.370369 SEC) : SYMMETRY - DONE(13.370701 SEC) : INIT K-POINTS - DONE(13.410414 SEC) : INIT SCF + DONE(13.617510 SEC) : LOCAL POTENTIAL + DONE(13.664752 SEC) : SYMMETRY + DONE(13.665036 SEC) : INIT K-POINTS + DONE(13.742292 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s GE1 -1.50549747e+03 0.00000000e+00 2.5898e-02 0.31 - GE2 -1.50555690e+03 -5.94298816e-02 3.2395e-02 0.26 + GE2 -1.50555690e+03 -5.94298816e-02 3.2395e-02 0.28 GE3 -1.50559167e+03 -3.47693896e-02 9.8427e-03 0.26 GE4 -1.50559682e+03 -5.14905955e-03 1.4127e-03 0.26 GE5 -1.50559698e+03 -1.61099960e-04 2.2280e-04 0.26 @@ -98,24 +98,24 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -182.146168 kbar ETOT DIFF (eV) : -1.094022 LARGEST GRAD (eV/Angstrom) : 0.000000 - DONE(15.845052 SEC) : SETUP UNITCELL + DONE(16.156739 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 3 (CELL_CHANGE# 3 IONS_CHANGE# 1) ================================================================ - DONE(15.852088 SEC) : LOCAL POTENTIAL - DONE(15.899271 SEC) : SYMMETRY - DONE(15.899589 SEC) : INIT K-POINTS - DONE(15.948030 SEC) : INIT SCF + DONE(16.163847 SEC) : LOCAL POTENTIAL + DONE(16.211063 SEC) : SYMMETRY + DONE(16.211374 SEC) : INIT K-POINTS + DONE(16.259312 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -1.50635452e+03 0.00000000e+00 5.1308e-02 0.59 - GE2 -1.50669399e+03 -3.39469732e-01 5.7631e-02 0.55 - GE3 -1.50687586e+03 -1.81866952e-01 1.2576e-02 0.55 - GE4 -1.50689506e+03 -1.92058519e-02 1.8090e-03 0.56 - GE5 -1.50689534e+03 -2.77145511e-04 1.8348e-04 0.55 - GE6 -1.50689534e+03 -1.69794272e-06 2.3742e-05 0.55 - GE7 -1.50689534e+03 -5.87611523e-08 2.6934e-06 0.55 - GE8 -1.50689534e+03 -3.38166697e-10 3.7499e-08 0.55 + GE1 -1.50635452e+03 0.00000000e+00 5.1308e-02 0.58 + GE2 -1.50669399e+03 -3.39469732e-01 5.7631e-02 0.53 + GE3 -1.50687586e+03 -1.81866952e-01 1.2576e-02 0.54 + GE4 -1.50689506e+03 -1.92058519e-02 1.8090e-03 0.53 + GE5 -1.50689534e+03 -2.77145511e-04 1.8348e-04 0.54 + GE6 -1.50689534e+03 -1.69794272e-06 2.3742e-05 0.54 + GE7 -1.50689534e+03 -5.87611523e-08 2.6934e-06 0.54 + GE8 -1.50689534e+03 -3.38166697e-10 3.7499e-08 0.54 ---------------------------------------------------------------- Stress_x Stress_y Stress_z ---------------------------------------------------------------- @@ -126,24 +126,24 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -18.383233 kbar ETOT DIFF (eV) : -1.298358 LARGEST GRAD (eV/Angstrom) : 0.000000 - DONE(20.864217 SEC) : SETUP UNITCELL + DONE(21.057256 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 4 (CELL_CHANGE# 4 IONS_CHANGE# 1) ================================================================ - DONE(20.871240 SEC) : LOCAL POTENTIAL - DONE(20.918519 SEC) : SYMMETRY - DONE(20.918857 SEC) : INIT K-POINTS - DONE(20.968897 SEC) : INIT SCF + DONE(21.064022 SEC) : LOCAL POTENTIAL + DONE(21.111204 SEC) : SYMMETRY + DONE(21.111528 SEC) : INIT K-POINTS + DONE(21.160260 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -1.50676833e+03 0.00000000e+00 2.3794e-02 0.61 - GE2 -1.50682166e+03 -5.33321379e-02 2.9985e-02 0.56 - GE3 -1.50689445e+03 -7.27835028e-02 4.0145e-03 0.55 - GE4 -1.50689533e+03 -8.84779140e-04 3.3373e-04 0.54 - GE5 -1.50689534e+03 -7.87347431e-06 1.3303e-04 0.55 - GE6 -1.50689534e+03 -1.79114641e-06 1.5129e-05 0.56 - GE7 -1.50689534e+03 -1.17192452e-08 1.0092e-06 0.54 - GE8 -1.50689534e+03 -7.90795764e-11 2.2650e-08 0.56 + GE1 -1.50676833e+03 0.00000000e+00 2.3794e-02 0.60 + GE2 -1.50682166e+03 -5.33321379e-02 2.9985e-02 0.54 + GE3 -1.50689445e+03 -7.27835028e-02 4.0145e-03 0.53 + GE4 -1.50689533e+03 -8.84779140e-04 3.3373e-04 0.53 + GE5 -1.50689534e+03 -7.87347431e-06 1.3303e-04 0.53 + GE6 -1.50689534e+03 -1.79114641e-06 1.5129e-05 0.53 + GE7 -1.50689534e+03 -1.17192452e-08 1.0092e-06 0.56 + GE8 -1.50689534e+03 -7.90795764e-11 2.2650e-08 0.54 ---------------------------------------------------------------- Stress_x Stress_y Stress_z ---------------------------------------------------------------- @@ -154,20 +154,20 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -18.383194 kbar ETOT DIFF (eV) : -0.000000 LARGEST GRAD (eV/Angstrom) : 0.000000 - DONE(25.894410 SEC) : SETUP UNITCELL + DONE(25.990302 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 5 (CELL_CHANGE# 5 IONS_CHANGE# 1) ================================================================ - DONE(25.901546 SEC) : LOCAL POTENTIAL - DONE(25.948936 SEC) : SYMMETRY - DONE(25.949265 SEC) : INIT K-POINTS - DONE(26.001267 SEC) : INIT SCF + DONE(25.997222 SEC) : LOCAL POTENTIAL + DONE(26.044403 SEC) : SYMMETRY + DONE(26.044718 SEC) : INIT K-POINTS + DONE(26.095241 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -1.50689805e+03 0.00000000e+00 6.7016e-04 0.64 - GE2 -1.50689809e+03 -3.76376641e-05 6.3829e-04 0.57 - GE3 -1.50689812e+03 -3.00056275e-05 1.2348e-04 0.57 - GE4 -1.50689812e+03 -1.06503793e-06 8.7338e-06 0.57 + GE1 -1.50689805e+03 0.00000000e+00 6.7016e-04 0.63 + GE2 -1.50689809e+03 -3.76376641e-05 6.3829e-04 0.56 + GE3 -1.50689812e+03 -3.00056275e-05 1.2348e-04 0.56 + GE4 -1.50689812e+03 -1.06503793e-06 8.7338e-06 0.56 GE5 -1.50689812e+03 -9.55915466e-10 1.7680e-06 0.56 GE6 -1.50689812e+03 -4.73704064e-11 4.1649e-08 0.57 ---------------------------------------------------------------- @@ -180,22 +180,22 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 4.697154 kbar ETOT DIFF (eV) : -0.002783 LARGEST GRAD (eV/Angstrom) : 0.000000 - DONE(29.960727 SEC) : SETUP UNITCELL + DONE(30.008066 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 6 (CELL_CHANGE# 6 IONS_CHANGE# 1) ================================================================ - DONE(29.967771 SEC) : LOCAL POTENTIAL - DONE(30.014994 SEC) : SYMMETRY - DONE(30.015316 SEC) : INIT K-POINTS - DONE(30.066044 SEC) : INIT SCF + DONE(30.014859 SEC) : LOCAL POTENTIAL + DONE(30.062090 SEC) : SYMMETRY + DONE(30.062391 SEC) : INIT K-POINTS + DONE(30.113126 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -1.50689823e+03 0.00000000e+00 7.9576e-04 0.64 - GE2 -1.50689828e+03 -5.24813022e-05 7.5623e-04 0.57 - GE3 -1.50689832e+03 -4.21540913e-05 1.4688e-04 0.57 + GE1 -1.50689823e+03 0.00000000e+00 7.9576e-04 0.62 + GE2 -1.50689828e+03 -5.24813022e-05 7.5623e-04 0.55 + GE3 -1.50689832e+03 -4.21540913e-05 1.4688e-04 0.56 GE4 -1.50689832e+03 -1.46930220e-06 1.0172e-05 0.58 - GE5 -1.50689832e+03 -1.18252002e-09 2.1491e-06 0.57 - GE6 -1.50689832e+03 -7.77261362e-11 4.7796e-08 0.57 + GE5 -1.50689832e+03 -1.18252002e-09 2.1491e-06 0.55 + GE6 -1.50689832e+03 -7.77261362e-11 4.7796e-08 0.56 ---------------------------------------------------------------- Stress_x Stress_y Stress_z ---------------------------------------------------------------- @@ -215,29 +215,29 @@ -------------------------------------------------------------------- CLASS_NAME NAME TIME/s CALLS AVG/s PER/% -------------------------------------------------------------------- - total 34.05 65 0.52 100.00 - Driver atomic_world 34.05 1 34.05 100.00 - ESolver_KS_LCAO before_all_runners 0.80 1 0.80 2.34 - Relax_Driver relax_driver 33.21 1 33.21 97.56 - ESolver_KS runner 30.25 6 5.04 88.85 - ESolver_KS_LCAO before_scf 0.58 6 0.10 1.70 - HSolverLCAO solve 29.19 45 0.65 85.74 - HamiltLCAO updateHk 19.97 180 0.11 58.65 - OperatorLCAO init 19.97 900 0.02 58.65 - Veff contributeHR 19.73 45 0.44 57.96 - Gint cal_gint_vl 19.73 45 0.44 57.96 - Gint hr_gint_to_hR 2.25 45 0.05 6.60 - HSolverLCAO hamiltSolvePsiK 0.84 180 0.00 2.46 - DiagoElpa elpa_solve 0.49 180 0.00 1.43 - LCAO_domain dm2rho 8.32 45 0.18 24.44 - Gint cal_gint_rho 7.27 45 0.16 21.35 + total 34.01 65 0.52 100.00 + Driver atomic_world 34.01 1 34.01 100.00 + ESolver_KS_LCAO before_all_runners 0.81 1 0.81 2.39 + Relax_Driver relax_driver 33.15 1 33.15 97.50 + ESolver_KS runner 30.20 6 5.03 88.80 + ESolver_KS_LCAO before_scf 0.61 6 0.10 1.81 + HSolverLCAO solve 29.12 45 0.65 85.62 + HamiltLCAO updateHk 19.96 180 0.11 58.68 + OperatorLCAO init 19.95 900 0.02 58.68 + Veff contributeHR 19.72 45 0.44 58.01 + Gint cal_gint_vl 19.72 45 0.44 58.00 + Gint hr_gint_to_hR 1.89 45 0.04 5.56 + HSolverLCAO hamiltSolvePsiK 0.91 180 0.01 2.66 + DiagoElpa elpa_solve 0.53 180 0.00 1.55 + LCAO_domain dm2rho 8.19 45 0.18 24.09 + Gint cal_gint_rho 7.25 45 0.16 21.33 ESolver_KS_LCAO cal_force 2.95 6 0.49 8.67 Force_Stress_LCAO getForceStress 2.95 6 0.49 8.67 - Gint cal_gint_fvl 1.80 6 0.30 5.29 + Gint cal_gint_fvl 1.82 6 0.30 5.34 -------------------------------------------------------------------- - START Time : Fri Jun 26 14:18:33 2026 - FINISH Time : Fri Jun 26 14:19:07 2026 + START Time : Tue Jun 30 13:50:59 2026 + FINISH Time : Tue Jun 30 13:51:33 2026 TOTAL Time : 34 SEE INFORMATION IN : OUT.CaOMgO/ diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/1/INPUT b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/1/INPUT index b2e869024c5..d97a6af3930 100644 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/1/INPUT +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/1/INPUT @@ -5,5 +5,5 @@ ecutwfc 100 basis_type lcao kspacing 0.5 scf_nmax 100 -pseudo_dir /home/chenshengjun/ABACUS-pot/apns-pseudopotentials-v1 -orbital_dir /home/chenshengjun/ABACUS-pot/apns-orbitals-efficiency-v1 +pseudo_dir ../../../../../tests/PP_ORB/PP +orbital_dir ../../../../../tests/PP_ORB/ORB diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/1/log.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/1/log.out index 1ed4177f324..a26e5031e53 100644 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/1/log.out +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/1/log.out @@ -9,16 +9,16 @@ https://github.com/deepmodeling/abacus-develop Commit: unknown - Fri Jun 26 14:19:11 2026 + Tue Jun 30 13:51:40 2026 MAKE THE DIR : OUT.CaOMgO/ RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz (x2) WARNING: some of potential function is set to zero cause of less than 1e-30. WARNING: some of potential function is set to zero cause of less than 1e-30. UNIFORM GRID DIM : 36 * 36 * 36 UNIFORM GRID DIM(BIG): 18 * 18 * 18 - DONE(0.10939 SEC) : SYMMETRY - DONE(0.109489 SEC) : SETUP UNITCELL - DONE(0.24865 SEC) : INIT K-POINTS + DONE(0.116517 SEC) : SYMMETRY + DONE(0.116569 SEC) : SETUP UNITCELL + DONE(0.256802 SEC) : INIT K-POINTS ---------------------------------------------------------------- Cell relaxation calculations ---------------------------------------------------------------- @@ -34,24 +34,24 @@ ---------------------------------------------------------------- Initial plane wave basis and FFT box ---------------------------------------------------------------- - DONE(0.251444 SEC) : INIT PLANEWAVE + DONE(0.259744 SEC) : INIT PLANEWAVE START CHARGE : ATOMIC - DONE(0.481547 SEC) : CHARGE - DONE(0.487589 SEC) : POTENTIALS + DONE(0.489436 SEC) : CHARGE + DONE(0.495359 SEC) : POTENTIALS ================================================================ RELAX STEP: 1 (CELL_CHANGE# 1 IONS_CHANGE# 1) ================================================================ - DONE(0.54018 SEC) : INIT SCF + DONE(0.546597 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -4.77784726e+02 0.00000000e+00 2.3262e-01 0.54 + GE1 -4.77784726e+02 0.00000000e+00 2.3262e-01 0.59 GE2 -4.79454774e+02 -1.67004829e+00 1.6968e-01 0.52 - GE3 -4.80056496e+02 -6.01722546e-01 3.1946e-02 0.51 - GE4 -4.80064166e+02 -7.66980394e-03 2.0507e-03 0.53 - GE5 -4.80064172e+02 -5.74934555e-06 2.6287e-04 0.52 - GE6 -4.80064172e+02 -2.67023114e-07 2.4440e-05 0.54 - GE7 -4.80064172e+02 -2.68242177e-09 1.3535e-06 0.51 - GE8 -4.80064172e+02 -5.91646709e-11 1.9177e-07 0.51 + GE3 -4.80056496e+02 -6.01722546e-01 3.1946e-02 0.52 + GE4 -4.80064166e+02 -7.66980394e-03 2.0507e-03 0.52 + GE5 -4.80064172e+02 -5.74934555e-06 2.6287e-04 0.53 + GE6 -4.80064172e+02 -2.67023114e-07 2.4440e-05 0.52 + GE7 -4.80064172e+02 -2.68242177e-09 1.3535e-06 0.52 + GE8 -4.80064172e+02 -5.91646709e-11 1.9177e-07 0.52 GE9 -4.80064172e+02 -4.83371494e-13 6.2283e-09 0.53 ---------------------------------------------------------------- Stress_x Stress_y Stress_z @@ -63,23 +63,23 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 92.052809 kbar ETOT DIFF (eV) : 0.000000 LARGEST GRAD (eV/Angstrom) : 0.000000 - DONE(5.719498 SEC) : SETUP UNITCELL + DONE(5.807896 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 2 (CELL_CHANGE# 2 IONS_CHANGE# 1) ================================================================ - DONE(5.726354 SEC) : LOCAL POTENTIAL - DONE(5.773509 SEC) : SYMMETRY - DONE(5.773796 SEC) : INIT K-POINTS - DONE(5.828991 SEC) : INIT SCF + DONE(5.815263 SEC) : LOCAL POTENTIAL + DONE(5.862478 SEC) : SYMMETRY + DONE(5.862772 SEC) : INIT K-POINTS + DONE(5.917065 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s GE1 -4.80086952e+02 0.00000000e+00 3.6331e-03 0.48 - GE2 -4.80086966e+02 -1.43553097e-05 8.5542e-04 0.44 - GE3 -4.80086966e+02 -6.28268866e-08 1.8543e-04 0.44 - GE4 -4.80086967e+02 -1.08504072e-06 2.8394e-05 0.44 - GE5 -4.80086967e+02 -1.71819231e-09 9.6991e-07 0.44 - GE6 -4.80086967e+02 4.83371494e-13 1.2194e-07 0.44 - GE7 -4.80086967e+02 -2.90022896e-13 1.4706e-08 0.45 + GE2 -4.80086966e+02 -1.43553097e-05 8.5542e-04 0.45 + GE3 -4.80086966e+02 -6.28268866e-08 1.8543e-04 0.45 + GE4 -4.80086967e+02 -1.08504072e-06 2.8394e-05 0.45 + GE5 -4.80086967e+02 -1.71819231e-09 9.6991e-07 0.45 + GE6 -4.80086967e+02 4.83371494e-13 1.2194e-07 0.45 + GE7 -4.80086967e+02 -2.90022896e-13 1.4706e-08 0.46 ---------------------------------------------------------------- Stress_x Stress_y Stress_z ---------------------------------------------------------------- @@ -90,21 +90,21 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -34.953657 kbar ETOT DIFF (eV) : -0.022795 LARGEST GRAD (eV/Angstrom) : 0.000000 - DONE(9.363177 SEC) : SETUP UNITCELL + DONE(9.521244 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 3 (CELL_CHANGE# 3 IONS_CHANGE# 1) ================================================================ - DONE(9.369966 SEC) : LOCAL POTENTIAL - DONE(9.417148 SEC) : SYMMETRY - DONE(9.417437 SEC) : INIT K-POINTS - DONE(9.472074 SEC) : INIT SCF + DONE(9.528428 SEC) : LOCAL POTENTIAL + DONE(9.575647 SEC) : SYMMETRY + DONE(9.575947 SEC) : INIT K-POINTS + DONE(9.630342 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -4.80092302e+02 0.00000000e+00 4.7983e-03 0.47 - GE2 -4.80092329e+02 -2.66690662e-05 1.1767e-03 0.46 - GE3 -4.80092329e+02 1.17911902e-07 4.6208e-04 0.46 - GE4 -4.80092335e+02 -6.30701569e-06 3.6290e-05 0.46 - GE5 -4.80092335e+02 -2.32869051e-09 1.5403e-06 0.46 + GE1 -4.80092302e+02 0.00000000e+00 4.7983e-03 0.50 + GE2 -4.80092329e+02 -2.66690662e-05 1.1767e-03 0.47 + GE3 -4.80092329e+02 1.17911902e-07 4.6208e-04 0.47 + GE4 -4.80092335e+02 -6.30701569e-06 3.6290e-05 0.47 + GE5 -4.80092335e+02 -2.32869051e-09 1.5403e-06 0.47 GE6 -4.80092335e+02 -2.24284373e-11 9.3534e-08 0.47 ---------------------------------------------------------------- Stress_x Stress_y Stress_z @@ -125,30 +125,30 @@ -------------------------------------------------------------------- CLASS_NAME NAME TIME/s CALLS AVG/s PER/% -------------------------------------------------------------------- - total 12.68 35 0.36 100.00 - Driver atomic_world 12.68 1 12.68 100.00 - ESolver_KS_LCAO before_all_runners 0.46 1 0.46 3.64 - Symmetry analy_sys 0.14 3 0.05 1.11 - Relax_Driver relax_driver 12.19 1 12.19 96.14 - ESolver_KS runner 10.94 3 3.65 86.25 - ESolver_KS_LCAO before_scf 0.27 3 0.09 2.12 - HSolverLCAO solve 10.44 22 0.47 82.34 - HamiltLCAO updateHk 6.54 88 0.07 51.53 - OperatorLCAO init 6.54 440 0.01 51.53 - Veff contributeHR 6.49 22 0.30 51.20 - Gint cal_gint_vl 6.49 22 0.30 51.20 - Gint hr_gint_to_hR 1.06 22 0.05 8.36 - HSolverLCAO hamiltSolvePsiK 0.28 88 0.00 2.22 - DiagoElpa elpa_solve 0.18 88 0.00 1.46 - LCAO_domain dm2rho 3.60 22 0.16 28.39 - Gint cal_gint_rho 2.98 22 0.14 23.53 - ESolver_KS_LCAO cal_force 1.25 3 0.42 9.85 - Force_Stress_LCAO getForceStress 1.25 3 0.42 9.84 - Gint cal_gint_fvl 0.78 3 0.26 6.12 + total 12.91 35 0.37 100.00 + Driver atomic_world 12.91 1 12.91 100.00 + ESolver_KS_LCAO before_all_runners 0.46 1 0.46 3.55 + Symmetry analy_sys 0.14 3 0.05 1.09 + Relax_Driver relax_driver 12.41 1 12.41 96.15 + ESolver_KS runner 11.11 3 3.70 86.06 + ESolver_KS_LCAO before_scf 0.27 3 0.09 2.08 + HSolverLCAO solve 10.61 22 0.48 82.21 + HamiltLCAO updateHk 6.64 88 0.08 51.44 + OperatorLCAO init 6.64 440 0.02 51.44 + Veff contributeHR 6.59 22 0.30 51.10 + Gint cal_gint_vl 6.59 22 0.30 51.10 + Gint hr_gint_to_hR 1.08 22 0.05 8.34 + HSolverLCAO hamiltSolvePsiK 0.26 88 0.00 2.02 + DiagoElpa elpa_solve 0.16 88 0.00 1.24 + LCAO_domain dm2rho 3.69 22 0.17 28.56 + Gint cal_gint_rho 3.03 22 0.14 23.46 + ESolver_KS_LCAO cal_force 1.30 3 0.43 10.05 + Force_Stress_LCAO getForceStress 1.30 3 0.43 10.05 + Gint cal_gint_fvl 0.79 3 0.26 6.12 -------------------------------------------------------------------- - START Time : Fri Jun 26 14:19:11 2026 - FINISH Time : Fri Jun 26 14:19:24 2026 - TOTAL Time : 13 + START Time : Tue Jun 30 13:51:40 2026 + FINISH Time : Tue Jun 30 13:51:52 2026 + TOTAL Time : 12 SEE INFORMATION IN : OUT.CaOMgO/ diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/11/INPUT b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/11/INPUT deleted file mode 100644 index b2e869024c5..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/11/INPUT +++ /dev/null @@ -1,9 +0,0 @@ -INPUT_PARAMETERS -suffix CaOMgO -calculation cell-relax -ecutwfc 100 -basis_type lcao -kspacing 0.5 -scf_nmax 100 -pseudo_dir /home/chenshengjun/ABACUS-pot/apns-pseudopotentials-v1 -orbital_dir /home/chenshengjun/ABACUS-pot/apns-orbitals-efficiency-v1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/11/KPT b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/11/KPT deleted file mode 100644 index 8f50366e679..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/11/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -3 3 3 0 0 0 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/11/STRU b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/11/STRU deleted file mode 100644 index 5032c593c49..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/11/STRU +++ /dev/null @@ -1,40 +0,0 @@ -ATOMIC_SPECIES -Ca 40.078 Ca.upf -Mg 24.305 Mg.PD04.PBE.UPF -O 15.999 O.upf - -NUMERICAL_ORBITAL -Ca_gga_10au_100Ry_4s2p1d.orb -Mg_gga_9au_100Ry_2s1p.orb -O_gga_6au_100Ry_2s2p1d.orb - -LATTICE_CONSTANT -1.889726 - -LATTICE_VECTORS --6.291000000 4.194000000 6.291000000 --4.194000000 6.291000000 6.291000000 --6.291000000 6.291000000 4.194000000 - -ATOMIC_POSITIONS -Direct - -Ca -0.0 -2 -1.000000000 1.000000000 1.000000000 1 1 1 -0.750000000 0.750000000 0.750000000 1 1 1 - -Mg -0.0 -2 -0.500000000 0.500000000 0.500000000 1 1 1 -0.250000000 0.250000000 0.250000000 1 1 1 - -O -0.0 -4 -0.125000000 0.125000000 0.125000000 1 1 1 -0.875000000 0.875000000 0.875000000 1 1 1 -0.625000000 0.625000000 0.625000000 1 1 1 -0.375000000 0.375000000 0.375000000 1 1 1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/11/energy b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/11/energy deleted file mode 100644 index c96a21aca10..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/11/energy +++ /dev/null @@ -1 +0,0 @@ --3973.5289026770151395 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/11/log.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/11/log.out deleted file mode 100644 index 662c43bf1c0..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/11/log.out +++ /dev/null @@ -1,631 +0,0 @@ - - ABACUS v3.11.0-beta.4 - - Atomic-orbital Based Ab-initio Computation at UStc - - Website: http://abacus.ustc.edu.cn/ - Documentation: https://abacus.deepmodeling.com/ - Repository: https://github.com/abacusmodeling/abacus-develop - https://github.com/deepmodeling/abacus-develop - Commit: unknown - - Fri Jun 26 14:39:38 2026 - MAKE THE DIR : OUT.CaOMgO/ - RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz (x2) - WARNING: some of potential function is set to zero cause of less than 1e-30. - WARNING: some of potential function is set to zero cause of less than 1e-30. - WARNING: some of potential function is set to zero cause of less than 1e-30. - -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - Warning: the number of valence electrons in pseudopotential > 2 for Ca: [Ar] 4s2 - Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. - If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - - UNIFORM GRID DIM : 120 * 120 * 120 - UNIFORM GRID DIM(BIG): 24 * 24 * 24 - DONE(0.22937 SEC) : SYMMETRY - DONE(0.22947 SEC) : SETUP UNITCELL - DONE(0.368814 SEC) : INIT K-POINTS - ---------------------------------------------------------------- - Cell relaxation calculations - ---------------------------------------------------------------- - SPIN KPOINTS PROCESSES THREADS/PROC THREADS/TOTAL - 1 6 24 1 24 - ---------------------------------------------------------------- - Use Systematically Improvable Atomic bases - ---------------------------------------------------------------- - TOTAL NBASE 92 - ELEMENT ORBITALS NBASE NATOM - Ca 4s2p1d-10au 15 2 - Mg 2s1p-9au 5 2 - O 2s2p1d-6au 13 4 - ---------------------------------------------------------------- - Initial plane wave basis and FFT box - ---------------------------------------------------------------- - DONE(0.392693 SEC) : INIT PLANEWAVE - START CHARGE : ATOMIC - DONE(1.0622 SEC) : CHARGE - DONE(1.12187 SEC) : POTENTIALS - - ================================================================ - RELAX STEP: 1 (CELL_CHANGE# 1 IONS_CHANGE# 1) - ================================================================ - DONE(1.73689 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.95973809e+03 0.00000000e+00 1.5521e-01 5.10 - GE2 -3.96467885e+03 -4.94076452e+00 1.3716e-01 4.94 - GE3 -3.96951686e+03 -4.83800856e+00 2.0898e-02 4.93 - GE4 -3.96953930e+03 -2.24376739e-02 1.4691e-02 4.93 - GE5 -3.96955860e+03 -1.93011206e-02 4.7315e-03 4.95 - GE6 -3.96956298e+03 -4.38055218e-03 1.1516e-03 4.93 - GE7 -3.96956298e+03 1.34682843e-06 6.3616e-04 5.02 - GE8 -3.96956303e+03 -5.61014745e-05 2.4856e-04 4.95 - GE9 -3.96956304e+03 -8.15796434e-06 7.5233e-05 4.94 - GE10 -3.96956304e+03 -5.04771317e-07 1.5733e-05 4.94 - GE11 -3.96956304e+03 -6.73448633e-08 2.6386e-06 4.93 - GE12 -3.96956304e+03 -6.27996245e-10 2.2414e-07 4.96 - GE13 -3.96956304e+03 3.86697195e-12 5.8035e-08 4.93 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 614.3921615653 9.5978220702 9.5978220702 - 9.5978220702 614.3921615653 -9.5978220702 - 9.5978220702 -9.5978220702 614.3921615653 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 614.392162 kbar - ETOT DIFF (eV) : 0.000000 - LARGEST GRAD (eV/Angstrom) : 2.037342 - DONE(72.569003 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 2 (CELL_CHANGE# 2 IONS_CHANGE# 1) - ================================================================ - DONE(72.678410 SEC) : LOCAL POTENTIAL - DONE(72.725678 SEC) : SYMMETRY - DONE(72.725985 SEC) : INIT K-POINTS - DONE(73.441745 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97244133e+03 0.00000000e+00 9.4495e-03 4.16 - GE2 -3.97247102e+03 -2.96861140e-02 5.3551e-03 4.03 - GE3 -3.97247737e+03 -6.34682344e-03 1.5448e-03 4.02 - GE4 -3.97247834e+03 -9.77243278e-04 9.1304e-04 4.02 - GE5 -3.97247834e+03 5.18246477e-06 5.3820e-04 4.07 - GE6 -3.97247827e+03 6.40753749e-05 2.8895e-04 4.03 - GE7 -3.97247830e+03 -2.43038468e-05 3.1621e-05 4.04 - GE8 -3.97247830e+03 -3.83766030e-08 1.2782e-05 4.03 - GE9 -3.97247830e+03 -4.57385442e-09 8.2642e-06 4.04 - GE10 -3.97247830e+03 -1.70958830e-08 7.0709e-07 4.03 - GE11 -3.97247830e+03 -1.39210990e-11 9.9421e-08 4.04 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 223.2018614653 1.9589347505 1.9589347505 - 1.9589347505 223.2018614653 -1.9589347505 - 1.9589347505 -1.9589347505 223.2018614653 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 223.201861 kbar - ETOT DIFF (eV) : -2.915255 - LARGEST GRAD (eV/Angstrom) : 0.964229 - DONE(124.034629 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 3 (CELL_CHANGE# 3 IONS_CHANGE# 1) - ================================================================ - DONE(124.144196 SEC) : LOCAL POTENTIAL - DONE(124.191527 SEC) : SYMMETRY - DONE(124.191859 SEC) : INIT K-POINTS - DONE(124.866097 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97325193e+03 0.00000000e+00 3.9199e-03 3.60 - GE2 -3.97325545e+03 -3.52465425e-03 2.2903e-03 3.49 - GE3 -3.97325823e+03 -2.77147408e-03 7.0398e-04 3.49 - GE4 -3.97325839e+03 -1.63423359e-04 3.0584e-04 3.49 - GE5 -3.97325839e+03 1.68580333e-06 1.5442e-04 3.51 - GE6 -3.97325839e+03 8.66499474e-07 7.0742e-05 3.50 - GE7 -3.97325839e+03 -1.68638337e-06 1.4865e-05 3.50 - GE8 -3.97325839e+03 -2.51616131e-08 3.9352e-06 3.51 - GE9 -3.97325839e+03 2.15390338e-09 3.1528e-06 3.51 - GE10 -3.97325839e+03 -2.94663263e-09 3.4909e-07 3.50 - GE11 -3.97325839e+03 5.41376073e-12 3.4038e-08 3.51 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 46.0683616092 -0.3333758816 -0.3333758816 - -0.3333758816 46.0683616092 0.3333758816 - -0.3333758816 0.3333758816 46.0683616092 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 46.068362 kbar - ETOT DIFF (eV) : -0.780091 - LARGEST GRAD (eV/Angstrom) : 0.469840 - DONE(168.900363 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 4 (CELL_CHANGE# 4 IONS_CHANGE# 1) - ================================================================ - DONE(169.010001 SEC) : LOCAL POTENTIAL - DONE(169.057261 SEC) : SYMMETRY - DONE(169.057592 SEC) : INIT K-POINTS - DONE(169.711376 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97331672e+03 0.00000000e+00 4.3148e-03 3.44 - GE2 -3.97332268e+03 -5.96332432e-03 3.0759e-03 3.33 - GE3 -3.97332444e+03 -1.75520089e-03 7.8383e-04 3.34 - GE4 -3.97332453e+03 -9.37232493e-05 4.8160e-04 3.33 - GE5 -3.97332453e+03 8.63272563e-06 2.9557e-04 3.34 - GE6 -3.97332451e+03 1.98097804e-05 1.6507e-04 3.36 - GE7 -3.97332451e+03 -7.98667836e-06 1.3938e-05 3.34 - GE8 -3.97332451e+03 1.15243498e-08 5.8219e-06 3.40 - GE9 -3.97332451e+03 5.37509101e-10 4.0916e-06 3.37 - GE10 -3.97332451e+03 -3.97292698e-09 4.7853e-07 3.41 - GE11 -3.97332451e+03 -1.46944934e-11 5.6875e-08 3.35 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 0.0294572841 -0.7791515737 -0.7791515737 - -0.7791515737 0.0294572841 0.7791515737 - -0.7791515737 0.7791515737 0.0294572841 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.029457 kbar - ETOT DIFF (eV) : -0.066125 - LARGEST GRAD (eV/Angstrom) : 0.449603 - DONE(211.994137 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 5 (CELL_CHANGE# 5 IONS_CHANGE# 1) - ================================================================ - DONE(212.103611 SEC) : LOCAL POTENTIAL - DONE(212.150910 SEC) : SYMMETRY - DONE(212.151231 SEC) : INIT K-POINTS - DONE(212.800094 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97319833e+03 0.00000000e+00 2.4262e-03 3.13 - GE2 -3.97319993e+03 -1.59590703e-03 1.7136e-03 3.02 - GE3 -3.97320052e+03 -5.92415531e-04 4.0146e-04 3.02 - GE4 -3.97320051e+03 7.02871572e-06 2.0533e-04 3.02 - GE5 -3.97320052e+03 -1.69390773e-06 1.3453e-04 3.02 - GE6 -3.97320051e+03 4.03466783e-06 7.2960e-05 3.04 - GE7 -3.97320051e+03 -1.50782208e-06 7.3859e-06 3.02 - GE8 -3.97320051e+03 1.18329342e-09 5.3276e-06 3.05 - GE9 -3.97320051e+03 -4.92497548e-09 1.1593e-06 3.04 - GE10 -3.97320051e+03 -5.48336623e-10 2.5267e-07 3.04 - GE11 -3.97320051e+03 2.32018317e-12 3.3039e-08 3.04 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -72.5440755120 -1.2411403424 -1.2411403424 - -1.2411403424 -72.5440755120 1.2411403424 - -1.2411403424 1.2411403424 -72.5440755120 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -72.544076 kbar - ETOT DIFF (eV) : 0.124000 - LARGEST GRAD (eV/Angstrom) : 0.436522 - DONE(251.172537 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 6 (CELL_CHANGE# 6 IONS_CHANGE# 1) - ================================================================ - DONE(251.282229 SEC) : LOCAL POTENTIAL - DONE(251.329544 SEC) : SYMMETRY - DONE(251.329878 SEC) : INIT K-POINTS - DONE(251.972836 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97332630e+03 0.00000000e+00 6.0655e-03 3.27 - GE2 -3.97333972e+03 -1.34217713e-02 4.6905e-03 3.16 - GE3 -3.97334289e+03 -3.17334775e-03 1.3238e-03 3.17 - GE4 -3.97334271e+03 1.81326998e-04 7.2829e-04 3.19 - GE5 -3.97334271e+03 2.74689502e-06 4.0802e-04 3.18 - GE6 -3.97334270e+03 1.45988794e-05 1.7134e-04 3.17 - GE7 -3.97334271e+03 -9.62571067e-06 1.5590e-05 3.19 - GE8 -3.97334271e+03 -7.90409067e-09 9.3761e-06 3.24 - GE9 -3.97334271e+03 -1.39009908e-08 2.7367e-06 3.20 - GE10 -3.97334271e+03 -2.96519409e-09 6.0010e-07 3.20 - GE11 -3.97334271e+03 -4.94972410e-11 6.3023e-08 3.19 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -43.8598906271 -1.2522308322 -1.2522308322 - -1.2522308322 -43.8598906271 1.2522308322 - -1.2522308322 1.2522308322 -43.8598906271 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -43.859891 kbar - ETOT DIFF (eV) : -0.142192 - LARGEST GRAD (eV/Angstrom) : 0.355257 - DONE(292.239096 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 7 (CELL_CHANGE# 7 IONS_CHANGE# 1) - ================================================================ - DONE(292.348527 SEC) : LOCAL POTENTIAL - DONE(292.395800 SEC) : SYMMETRY - DONE(292.396126 SEC) : INIT K-POINTS - DONE(293.052079 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97342949e+03 0.00000000e+00 7.9832e-04 3.46 - GE2 -3.97342962e+03 -1.38263764e-04 5.1019e-04 3.40 - GE3 -3.97342963e+03 -4.90442252e-06 2.4206e-04 3.37 - GE4 -3.97342963e+03 -1.41892194e-06 1.2176e-04 3.37 - GE5 -3.97342963e+03 1.10323704e-06 7.7178e-05 3.37 - GE6 -3.97342963e+03 -1.32692358e-06 9.3968e-06 3.36 - GE7 -3.97342963e+03 -1.47478576e-08 3.9867e-06 3.37 - GE8 -3.97342963e+03 -1.86388048e-09 1.0242e-06 3.37 - GE9 -3.97342963e+03 -4.65583423e-10 1.5234e-07 3.38 - GE10 -3.97342963e+03 6.96054951e-12 3.5944e-08 3.37 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 6.5009830082 -1.1672199324 -1.1672199324 - -1.1672199324 6.5009830082 1.1672199324 - -1.1672199324 1.1672199324 6.5009830082 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 6.500983 kbar - ETOT DIFF (eV) : -0.086924 - LARGEST GRAD (eV/Angstrom) : 0.370775 - DONE(332.280104 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 8 (CELL_CHANGE# 8 IONS_CHANGE# 1) - ================================================================ - DONE(332.390494 SEC) : LOCAL POTENTIAL - DONE(332.437802 SEC) : SYMMETRY - DONE(332.438127 SEC) : INIT K-POINTS - DONE(333.103969 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97342807e+03 0.00000000e+00 2.4395e-03 3.52 - GE2 -3.97342974e+03 -1.67938908e-03 1.7353e-03 3.40 - GE3 -3.97342985e+03 -1.05672425e-04 7.8269e-04 3.38 - GE4 -3.97342985e+03 1.77029976e-06 3.4719e-04 3.40 - GE5 -3.97342984e+03 5.62566770e-06 2.3156e-04 3.39 - GE6 -3.97342985e+03 -1.12888899e-05 2.5997e-05 3.38 - GE7 -3.97342985e+03 -1.07429121e-07 8.0605e-06 3.39 - GE8 -3.97342985e+03 -1.03139876e-08 2.7443e-06 3.39 - GE9 -3.97342985e+03 -2.83139686e-09 3.1440e-07 3.40 - GE10 -3.97342985e+03 -2.32018317e-12 5.7087e-08 3.41 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 9.9826734468 -1.1550917174 -1.1550917174 - -1.1550917174 9.9826734468 1.1550917174 - -1.1550917174 1.1550917174 9.9826734468 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 9.982673 kbar - ETOT DIFF (eV) : -0.000225 - LARGEST GRAD (eV/Angstrom) : 0.384220 - DONE(372.553662 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 9 (CELL_CHANGE# 9 IONS_CHANGE# 1) - ================================================================ - DONE(372.663258 SEC) : LOCAL POTENTIAL - DONE(372.710576 SEC) : SYMMETRY - DONE(372.710901 SEC) : INIT K-POINTS - DONE(373.631755 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97345732e+03 0.00000000e+00 1.6837e-03 3.47 - GE2 -3.97345786e+03 -5.36515235e-04 6.9317e-04 3.38 - GE3 -3.97345803e+03 -1.73770195e-04 2.7793e-04 3.37 - GE4 -3.97345807e+03 -3.76519054e-05 9.6474e-05 3.38 - GE5 -3.97345807e+03 -1.63331073e-06 4.7041e-05 3.38 - GE6 -3.97345807e+03 -1.91616968e-07 1.8369e-05 3.41 - GE7 -3.97345807e+03 -6.60308663e-08 3.8136e-06 3.43 - GE8 -3.97345807e+03 -3.60401786e-10 3.0811e-06 3.45 - GE9 -3.97345807e+03 -1.24903194e-09 6.3958e-07 3.46 - GE10 -3.97345807e+03 -1.80200893e-10 1.2026e-07 3.45 - GE11 -3.97345807e+03 -1.23743102e-11 3.4827e-08 3.39 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 8.6546734261 -0.8983098379 -0.8983098379 - -0.8983098379 8.6546734261 0.8983098379 - -0.8983098379 0.8983098379 8.6546734261 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 8.654673 kbar - ETOT DIFF (eV) : -0.028218 - LARGEST GRAD (eV/Angstrom) : 0.329812 - DONE(416.591550 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 10 (CELL_CHANGE# 10 IONS_CHANGE# 1) - ================================================================ - DONE(416.701148 SEC) : LOCAL POTENTIAL - DONE(416.748461 SEC) : SYMMETRY - DONE(416.748792 SEC) : INIT K-POINTS - DONE(417.406600 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97351133e+03 0.00000000e+00 3.4051e-03 3.50 - GE2 -3.97351309e+03 -1.76055763e-03 1.3560e-03 3.38 - GE3 -3.97351375e+03 -6.57773467e-04 5.7922e-04 3.38 - GE4 -3.97351392e+03 -1.71492979e-04 1.7489e-04 3.38 - GE5 -3.97351392e+03 -4.88045890e-06 7.3299e-05 3.39 - GE6 -3.97351392e+03 -1.22290513e-06 2.6044e-05 3.41 - GE7 -3.97351392e+03 -6.91383649e-08 6.4083e-06 3.39 - GE8 -3.97351392e+03 -1.68607711e-08 3.6289e-06 3.39 - GE9 -3.97351392e+03 -1.78422086e-09 6.1414e-07 3.38 - GE10 -3.97351392e+03 -9.28073268e-11 9.9607e-08 3.40 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 5.3591123139 0.2465926797 0.2465926797 - 0.2465926797 5.3591123139 -0.2465926797 - 0.2465926797 -0.2465926797 5.3591123139 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 5.359112 kbar - ETOT DIFF (eV) : -0.055851 - LARGEST GRAD (eV/Angstrom) : 0.163427 - DONE(456.750649 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 11 (CELL_CHANGE# 11 IONS_CHANGE# 1) - ================================================================ - DONE(456.861032 SEC) : LOCAL POTENTIAL - DONE(456.908248 SEC) : SYMMETRY - DONE(456.908588 SEC) : INIT K-POINTS - DONE(457.570522 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97348767e+03 0.00000000e+00 5.0432e-03 3.49 - GE2 -3.97349159e+03 -3.91887275e-03 1.5717e-03 3.39 - GE3 -3.97349231e+03 -7.28477343e-04 9.0460e-04 3.40 - GE4 -3.97349277e+03 -4.57691226e-04 2.5437e-04 3.42 - GE5 -3.97349278e+03 -1.21069695e-05 9.0821e-05 3.39 - GE6 -3.97349279e+03 -1.87911403e-06 3.5704e-05 3.40 - GE7 -3.97349279e+03 -2.01664134e-07 9.7701e-06 3.40 - GE8 -3.97349279e+03 -9.65196199e-09 6.6545e-06 3.41 - GE9 -3.97349279e+03 -7.64964391e-09 9.9759e-07 3.41 - GE10 -3.97349279e+03 -6.18715512e-12 4.2167e-07 3.41 - GE11 -3.97349279e+03 -4.17632971e-11 5.9923e-08 3.39 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 1.9525869723 4.2956506101 4.2956506101 - 4.2956506101 1.9525869723 -4.2956506101 - 4.2956506101 -4.2956506101 1.9525869723 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 1.952587 kbar - ETOT DIFF (eV) : 0.021139 - LARGEST GRAD (eV/Angstrom) : 0.275003 - DONE(500.431999 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 12 (CELL_CHANGE# 12 IONS_CHANGE# 1) - ================================================================ - DONE(500.541467 SEC) : LOCAL POTENTIAL - DONE(500.588941 SEC) : SYMMETRY - DONE(500.589252 SEC) : INIT K-POINTS - DONE(501.250894 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97347669e+03 0.00000000e+00 1.1343e-02 3.50 - GE2 -3.97349754e+03 -2.08536639e-02 4.8763e-03 3.38 - GE3 -3.97350717e+03 -9.62516196e-03 1.7499e-03 3.39 - GE4 -3.97350859e+03 -1.42566100e-03 5.6239e-04 3.38 - GE5 -3.97350865e+03 -5.17054908e-05 2.2876e-04 3.39 - GE6 -3.97350866e+03 -1.86260322e-05 7.8438e-05 3.38 - GE7 -3.97350866e+03 -3.12276547e-07 2.6126e-05 3.38 - GE8 -3.97350866e+03 -3.03015149e-07 9.4800e-06 3.39 - GE9 -3.97350866e+03 -8.68057864e-09 1.2050e-06 3.44 - GE10 -3.97350866e+03 -1.44624751e-10 4.0213e-07 3.39 - GE11 -3.97350866e+03 -4.40834802e-11 9.2758e-08 3.45 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 0.7375329478 1.9834857047 1.9834857047 - 1.9834857047 0.7375329478 -1.9834857047 - 1.9834857047 -1.9834857047 0.7375329478 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.737533 kbar - ETOT DIFF (eV) : -0.015879 - LARGEST GRAD (eV/Angstrom) : 0.147932 - DONE(544.092086 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 13 (CELL_CHANGE# 13 IONS_CHANGE# 1) - ================================================================ - DONE(544.202433 SEC) : LOCAL POTENTIAL - DONE(544.249710 SEC) : SYMMETRY - DONE(544.250031 SEC) : INIT K-POINTS - DONE(544.913825 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97351764e+03 0.00000000e+00 5.8879e-04 3.49 - GE2 -3.97351767e+03 -2.49301996e-05 2.5809e-04 3.38 - GE3 -3.97351768e+03 -1.09237611e-05 1.2213e-04 3.37 - GE4 -3.97351769e+03 -6.13849160e-06 3.3070e-05 3.39 - GE5 -3.97351769e+03 -5.81631251e-08 7.7314e-06 3.37 - GE6 -3.97351769e+03 -1.15398177e-08 5.2985e-06 3.38 - GE7 -3.97351769e+03 -2.63804827e-09 1.0222e-06 3.38 - GE8 -3.97351769e+03 -1.94121992e-10 5.4165e-07 3.41 - GE9 -3.97351769e+03 -4.64036634e-12 1.9868e-07 3.40 - GE10 -3.97351769e+03 -1.23743102e-11 2.2489e-08 3.39 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -0.7924260865 -1.2433737835 -1.2433737835 - -1.2433737835 -0.7924260865 1.2433737835 - -1.2433737835 1.2433737835 -0.7924260865 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.792426 kbar - ETOT DIFF (eV) : -0.009021 - LARGEST GRAD (eV/Angstrom) : 0.138795 - DONE(584.228539 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 14 (CELL_CHANGE# 14 IONS_CHANGE# 1) - ================================================================ - DONE(584.338045 SEC) : LOCAL POTENTIAL - DONE(584.385302 SEC) : SYMMETRY - DONE(584.385638 SEC) : INIT K-POINTS - DONE(585.045253 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97352476e+03 0.00000000e+00 1.4438e-03 3.48 - GE2 -3.97352472e+03 4.71291050e-05 5.2769e-04 3.37 - GE3 -3.97352472e+03 -5.64555322e-06 3.6022e-04 3.37 - GE4 -3.97352476e+03 -3.58640187e-05 7.5840e-05 3.39 - GE5 -3.97352476e+03 -1.93324622e-07 4.4493e-05 3.39 - GE6 -3.97352476e+03 -2.88645481e-07 1.1376e-05 3.41 - GE7 -3.97352476e+03 -1.82157581e-08 2.9978e-06 3.41 - GE8 -3.97352476e+03 -1.33951908e-09 1.7119e-06 3.40 - GE9 -3.97352476e+03 -7.42458615e-10 2.6281e-07 3.39 - GE10 -3.97352476e+03 -4.64036634e-12 1.1433e-08 3.38 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 0.0799647385 -1.5183865753 -1.5183865753 - -1.5183865753 0.0799647385 1.5183865753 - -1.5183865753 1.5183865753 0.0799647385 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.079965 kbar - ETOT DIFF (eV) : -0.007071 - LARGEST GRAD (eV/Angstrom) : 0.080303 - DONE(624.379865 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 15 (CELL_CHANGE# 15 IONS_CHANGE# 1) - ================================================================ - DONE(624.489300 SEC) : LOCAL POTENTIAL - DONE(624.536662 SEC) : SYMMETRY - DONE(624.537003 SEC) : INIT K-POINTS - DONE(625.197129 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97352841e+03 0.00000000e+00 4.5933e-04 3.48 - GE2 -3.97352844e+03 -3.26086401e-05 1.9476e-04 3.38 - GE3 -3.97352846e+03 -1.75861532e-05 9.4358e-05 3.38 - GE4 -3.97352846e+03 -2.51351166e-06 1.7987e-05 3.42 - GE5 -3.97352846e+03 -9.75142051e-08 1.3352e-05 3.43 - GE6 -3.97352846e+03 9.28382626e-09 6.1045e-06 3.42 - GE7 -3.97352846e+03 -8.27067961e-09 1.7149e-06 3.38 - GE8 -3.97352846e+03 -7.63340263e-10 9.3797e-07 3.40 - GE9 -3.97352846e+03 -2.37432078e-10 7.9051e-08 3.42 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 1.3860097301 -1.8206642967 -1.8206642967 - -1.8206642967 1.3860097301 1.8206642967 - -1.8206642967 1.8206642967 1.3860097301 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 1.386010 kbar - ETOT DIFF (eV) : -0.003704 - LARGEST GRAD (eV/Angstrom) : 0.017848 - DONE(661.278538 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 16 (CELL_CHANGE# 16 IONS_CHANGE# 1) - ================================================================ - DONE(661.388409 SEC) : LOCAL POTENTIAL - DONE(661.435715 SEC) : SYMMETRY - DONE(661.436039 SEC) : INIT K-POINTS - DONE(662.104075 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97352799e+03 0.00000000e+00 1.7532e-03 3.47 - GE2 -3.97352849e+03 -4.98659011e-04 6.6721e-04 3.37 - GE3 -3.97352865e+03 -1.67452271e-04 3.7132e-04 3.38 - GE4 -3.97352870e+03 -4.32809583e-05 7.9014e-05 3.43 - GE5 -3.97352870e+03 -1.35717490e-06 5.3576e-05 3.38 - GE6 -3.97352870e+03 4.69313504e-07 2.6376e-05 3.38 - GE7 -3.97352870e+03 -2.13343163e-07 6.2378e-06 3.38 - GE8 -3.97352870e+03 -2.24671070e-09 4.0290e-06 3.39 - GE9 -3.97352870e+03 -5.42458825e-09 2.2746e-07 3.39 - GE10 -3.97352870e+03 -1.23743102e-11 4.0390e-08 3.38 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 0.5690789438 -1.2358508343 -1.2358508343 - -1.2358508343 0.5690789438 1.2358508343 - -1.2358508343 1.2358508343 0.5690789438 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.569079 kbar - ETOT DIFF (eV) : -0.000237 - LARGEST GRAD (eV/Angstrom) : 0.012393 - DONE(701.405053 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 17 (CELL_CHANGE# 17 IONS_CHANGE# 1) - ================================================================ - DONE(701.515234 SEC) : LOCAL POTENTIAL - DONE(701.562571 SEC) : SYMMETRY - DONE(701.562869 SEC) : INIT K-POINTS - DONE(702.223196 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97352887e+03 0.00000000e+00 8.9866e-05 3.47 - GE2 -3.97352887e+03 -2.30030694e-07 3.9849e-05 3.40 - GE3 -3.97352887e+03 -1.31019197e-07 1.6933e-05 3.37 - GE4 -3.97352887e+03 -6.67037194e-08 7.0716e-06 3.38 - GE5 -3.97352887e+03 -2.33255748e-09 3.2649e-06 3.40 - GE6 -3.97352887e+03 -1.77184655e-09 1.3570e-06 3.41 - GE7 -3.97352887e+03 -1.69373371e-10 3.2376e-07 3.38 - GE8 -3.97352887e+03 -2.70688037e-11 1.0889e-07 3.39 - GE9 -3.97352887e+03 1.62412822e-11 3.6186e-08 3.38 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -0.9217268639 -0.1603722912 -0.1603722912 - -0.1603722912 -0.9217268639 0.1603722912 - -0.1603722912 0.1603722912 -0.9217268639 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.921727 kbar - ETOT DIFF (eV) : -0.000172 - LARGEST GRAD (eV/Angstrom) : 0.007094 - DONE(738.136165 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 18 (CELL_CHANGE# 18 IONS_CHANGE# 1) - ================================================================ - DONE(738.245762 SEC) : LOCAL POTENTIAL - DONE(738.293007 SEC) : SYMMETRY - DONE(738.293343 SEC) : INIT K-POINTS - DONE(738.956161 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97352890e+03 0.00000000e+00 1.7062e-04 3.48 - GE2 -3.97352890e+03 -2.64864145e-06 8.9056e-05 3.38 - GE3 -3.97352890e+03 -5.12585694e-07 3.6225e-05 3.37 - GE4 -3.97352890e+03 -8.86155292e-08 1.4484e-05 3.37 - GE5 -3.97352890e+03 -3.08924655e-08 3.3887e-06 3.40 - GE6 -3.97352890e+03 -6.16395329e-10 1.5642e-06 3.36 - GE7 -3.97352890e+03 -3.64268758e-10 5.0565e-07 3.39 - GE8 -3.97352890e+03 -8.89403549e-11 8.7798e-08 3.37 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -0.3155848691 0.0182097058 0.0182097058 - 0.0182097058 -0.3155848691 -0.0182097058 - 0.0182097058 -0.0182097058 -0.3155848691 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.315585 kbar - ETOT DIFF (eV) : -0.000032 - LARGEST GRAD (eV/Angstrom) : 0.004374 - - ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Geometry relaxation thresholds are reached within 17 steps. - ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - - TIME STATISTICS ------------------------------------------------------------------ - CLASS_NAME NAME TIME/s CALLS AVG/s PER/% ------------------------------------------------------------------ - total 771.41 185 4.17 100.00 - Driver atomic_world 771.41 1 771.41 100.00 - Relax_Driver relax_driver 770.29 1 770.29 99.85 - ESolver_KS runner 675.11 18 37.51 87.52 - ESolver_KS_LCAO before_scf 14.79 18 0.82 1.92 - Potential cal_veff 19.94 205 0.10 2.58 - PotXC cal_veff 17.59 205 0.09 2.28 - XC_Functional v_xc 20.38 241 0.08 2.64 - HSolverLCAO solve 629.40 187 3.37 81.59 - HamiltLCAO updateHk 318.05 1122 0.28 41.23 - OperatorLCAO init 318.05 5610 0.06 41.23 - Veff contributeHR 315.92 187 1.69 40.95 - Gint cal_gint_vl 315.92 187 1.69 40.95 - Gint hr_gint_to_hR 19.57 187 0.10 2.54 - HSolverLCAO hamiltSolvePsiK 16.07 1122 0.01 2.08 - DiagoElpa elpa_solve 12.38 1122 0.01 1.60 - LCAO_domain dm2rho 294.14 187 1.57 38.13 - Gint cal_gint_rho 281.34 187 1.50 36.47 - ESolver_KS_LCAO cal_force 95.12 18 5.28 12.33 - Force_Stress_LCAO getForceStress 95.12 18 5.28 12.33 - Stress stress_loc 7.95 18 0.44 1.03 - Stress stress_cc 11.61 18 0.64 1.50 - Gint cal_gint_fvl 62.24 18 3.46 8.07 ------------------------------------------------------------------ - - - START Time : Fri Jun 26 14:39:38 2026 - FINISH Time : Fri Jun 26 14:52:29 2026 - TOTAL Time : 771 - SEE INFORMATION IN : OUT.CaOMgO/ diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/11/str.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/11/str.out deleted file mode 100644 index 168bf4c4851..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/11/str.out +++ /dev/null @@ -1,14 +0,0 @@ -4.194000 0.000000 0.000000 -0.000000 4.194000 0.000000 -0.000000 0.000000 4.194000 --1.500000 1.000000 1.500000 --1.000000 1.500000 1.500000 --1.500000 1.500000 1.000000 --2.000000 2.000000 2.000000 Mg --0.500000 0.500000 0.500000 O --1.000000 1.000000 1.000000 Mg --3.500000 3.500000 3.500000 O --4.000000 4.000000 4.000000 Ca --2.500000 2.500000 2.500000 O --3.000000 3.000000 3.000000 Ca --1.500000 1.500000 1.500000 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/11/str_relax.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/11/str_relax.out deleted file mode 100644 index 412f571f5c8..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/11/str_relax.out +++ /dev/null @@ -1,14 +0,0 @@ --6.83593469 4.55409136 6.83593469 --4.55409136 6.83593469 6.83593469 --6.83593469 6.83593469 4.55409136 -1 0 0 -0 1 0 -0 0 1 -0.9963448546 0.9963448546 0.9963448546 Ca -0.7536551454 0.7536551454 0.7536551454 Ca -0.5034907439 0.5034907439 0.5034907439 Mg -0.2465092561 0.2465092561 0.2465092561 Mg -0.1321265529 0.1321265529 0.1321265529 O -0.875 0.875 0.875 O -0.6178734471 0.6178734471 0.6178734471 O -0.375 0.375 0.375 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/14/INPUT b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/14/INPUT deleted file mode 100644 index b2e869024c5..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/14/INPUT +++ /dev/null @@ -1,9 +0,0 @@ -INPUT_PARAMETERS -suffix CaOMgO -calculation cell-relax -ecutwfc 100 -basis_type lcao -kspacing 0.5 -scf_nmax 100 -pseudo_dir /home/chenshengjun/ABACUS-pot/apns-pseudopotentials-v1 -orbital_dir /home/chenshengjun/ABACUS-pot/apns-orbitals-efficiency-v1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/14/KPT b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/14/KPT deleted file mode 100644 index 6f37ec747ed..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/14/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -3 3 2 0 0 0 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/14/STRU b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/14/STRU deleted file mode 100644 index e57cb662e3a..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/14/STRU +++ /dev/null @@ -1,40 +0,0 @@ -ATOMIC_SPECIES -Ca 40.078 Ca.upf -Mg 24.305 Mg.PD04.PBE.UPF -O 15.999 O.upf - -NUMERICAL_ORBITAL -Ca_gga_10au_100Ry_4s2p1d.orb -Mg_gga_9au_100Ry_2s1p.orb -O_gga_6au_100Ry_2s2p1d.orb - -LATTICE_CONSTANT -1.889726 - -LATTICE_VECTORS --4.194000000 -2.097000000 -2.097000000 --2.097000000 -2.097000000 -4.194000000 -2.097000000 -4.194000000 2.097000000 - -ATOMIC_POSITIONS -Direct - -Ca -0.0 -2 -0.500000000 0.500000000 0.500000000 1 1 1 -0.250000000 0.250000000 0.750000000 1 1 1 - -Mg -0.0 -2 -1.000000000 1.000000000 1.000000000 1 1 1 -0.750000000 0.750000000 0.250000000 1 1 1 - -O -0.0 -4 -0.375000000 0.375000000 0.125000000 1 1 1 -0.125000000 0.125000000 0.375000000 1 1 1 -0.875000000 0.875000000 0.625000000 1 1 1 -0.625000000 0.625000000 0.875000000 1 1 1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/14/energy b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/14/energy deleted file mode 100644 index 0c5688c1781..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/14/energy +++ /dev/null @@ -1 +0,0 @@ --3973.4933264408200557 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/14/log.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/14/log.out deleted file mode 100644 index f6ce03dd056..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/14/log.out +++ /dev/null @@ -1,479 +0,0 @@ - - ABACUS v3.11.0-beta.4 - - Atomic-orbital Based Ab-initio Computation at UStc - - Website: http://abacus.ustc.edu.cn/ - Documentation: https://abacus.deepmodeling.com/ - Repository: https://github.com/abacusmodeling/abacus-develop - https://github.com/deepmodeling/abacus-develop - Commit: unknown - - Fri Jun 26 15:00:12 2026 - MAKE THE DIR : OUT.CaOMgO/ - RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz (x2) - WARNING: some of potential function is set to zero cause of less than 1e-30. - WARNING: some of potential function is set to zero cause of less than 1e-30. - WARNING: some of potential function is set to zero cause of less than 1e-30. - -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - Warning: the number of valence electrons in pseudopotential > 2 for Ca: [Ar] 4s2 - Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. - If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - - UNIFORM GRID DIM : 64 * 64 * 64 - UNIFORM GRID DIM(BIG): 16 * 16 * 16 - DONE(0.213579 SEC) : SYMMETRY - DONE(0.213673 SEC) : SETUP UNITCELL - DONE(0.351563 SEC) : INIT K-POINTS - ---------------------------------------------------------------- - Cell relaxation calculations - ---------------------------------------------------------------- - SPIN KPOINTS PROCESSES THREADS/PROC THREADS/TOTAL - 1 8 24 1 24 - ---------------------------------------------------------------- - Use Systematically Improvable Atomic bases - ---------------------------------------------------------------- - TOTAL NBASE 92 - ELEMENT ORBITALS NBASE NATOM - Ca 4s2p1d-10au 15 2 - Mg 2s1p-9au 5 2 - O 2s2p1d-6au 13 4 - ---------------------------------------------------------------- - Initial plane wave basis and FFT box - ---------------------------------------------------------------- - DONE(0.358671 SEC) : INIT PLANEWAVE - START CHARGE : ATOMIC - DONE(1.02956 SEC) : CHARGE - DONE(1.08803 SEC) : POTENTIALS - - ================================================================ - RELAX STEP: 1 (CELL_CHANGE# 1 IONS_CHANGE# 1) - ================================================================ - DONE(1.36325 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.95984346e+03 0.00000000e+00 1.5532e-01 1.56 - GE2 -3.96529361e+03 -5.45014768e+00 1.3390e-01 1.46 - GE3 -3.96970676e+03 -4.41315491e+00 1.9467e-02 1.46 - GE4 -3.96968742e+03 1.93490794e-02 8.8772e-03 1.46 - GE5 -3.96970642e+03 -1.90027899e-02 3.1525e-03 1.46 - GE6 -3.96970951e+03 -3.08941699e-03 5.2666e-04 1.47 - GE7 -3.96970955e+03 -3.81046992e-05 1.5337e-04 1.46 - GE8 -3.96970955e+03 -4.64893710e-06 6.2656e-05 1.46 - GE9 -3.96970955e+03 -4.91248516e-07 3.2025e-05 1.47 - GE10 -3.96970955e+03 -1.70698196e-07 4.2682e-06 1.46 - GE11 -3.96970955e+03 -4.38514619e-09 3.8118e-07 1.46 - GE12 -3.96970955e+03 -1.00541271e-11 6.1030e-08 1.47 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 612.8548280734 4.4605443903 -8.8323099447 - 4.4605443903 606.6548319071 4.4605443903 - -8.8323099447 4.4605443903 612.8548280734 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 610.788163 kbar - ETOT DIFF (eV) : 0.000000 - LARGEST GRAD (eV/Angstrom) : 2.169398 - DONE(21.338353 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 2 (CELL_CHANGE# 2 IONS_CHANGE# 1) - ================================================================ - DONE(21.469247 SEC) : LOCAL POTENTIAL - DONE(21.516474 SEC) : SYMMETRY - DONE(21.516802 SEC) : INIT K-POINTS - DONE(21.981001 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97258576e+03 0.00000000e+00 8.6675e-03 1.30 - GE2 -3.97261297e+03 -2.72154389e-02 3.3256e-03 1.19 - GE3 -3.97261659e+03 -3.61938427e-03 1.5953e-03 1.19 - GE4 -3.97261789e+03 -1.29527847e-03 4.6304e-04 1.19 - GE5 -3.97261793e+03 -3.89271400e-05 1.3210e-04 1.21 - GE6 -3.97261793e+03 -4.76330975e-06 4.9365e-05 1.19 - GE7 -3.97261793e+03 -6.38519822e-07 8.4608e-06 1.19 - GE8 -3.97261793e+03 -5.14229930e-09 1.4267e-06 1.19 - GE9 -3.97261793e+03 -5.71538454e-10 8.7852e-07 1.19 - GE10 -3.97261793e+03 -2.45166022e-10 8.3892e-08 1.20 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 221.2531168920 -1.4572507647 -1.2629056487 - -1.4572507647 219.6149109595 -1.4572507647 - -1.2629056487 -1.4572507647 221.2531168920 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 220.707048 kbar - ETOT DIFF (eV) : -2.908381 - LARGEST GRAD (eV/Angstrom) : 1.033478 - DONE(37.048458 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 3 (CELL_CHANGE# 3 IONS_CHANGE# 1) - ================================================================ - DONE(37.179556 SEC) : LOCAL POTENTIAL - DONE(37.226752 SEC) : SYMMETRY - DONE(37.227086 SEC) : INIT K-POINTS - DONE(37.671910 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97336816e+03 0.00000000e+00 3.7838e-03 1.14 - GE2 -3.97337103e+03 -2.87064820e-03 1.8565e-03 1.01 - GE3 -3.97337294e+03 -1.90703465e-03 7.1502e-04 1.01 - GE4 -3.97337320e+03 -2.59382801e-04 1.5206e-04 1.01 - GE5 -3.97337320e+03 -2.23874629e-06 7.9003e-05 1.01 - GE6 -3.97337320e+03 -2.22561792e-06 1.8009e-05 1.01 - GE7 -3.97337320e+03 -4.85962365e-08 4.3867e-06 1.01 - GE8 -3.97337320e+03 -3.30548762e-09 2.0779e-06 1.01 - GE9 -3.97337320e+03 -1.24129800e-09 4.7319e-07 1.02 - GE10 -3.97337320e+03 -2.16550429e-11 4.9039e-08 1.03 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 49.9284903173 -2.8295308530 0.8108634248 - -2.8295308530 49.5393679099 -2.8295308530 - 0.8108634248 -2.8295308530 49.9284903173 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 49.798783 kbar - ETOT DIFF (eV) : -0.755271 - LARGEST GRAD (eV/Angstrom) : 0.504075 - DONE(50.815760 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 4 (CELL_CHANGE# 4 IONS_CHANGE# 1) - ================================================================ - DONE(50.946569 SEC) : LOCAL POTENTIAL - DONE(50.993732 SEC) : SYMMETRY - DONE(50.994067 SEC) : INIT K-POINTS - DONE(51.426061 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97343529e+03 0.00000000e+00 3.7713e-03 1.09 - GE2 -3.97344023e+03 -4.94164119e-03 2.0362e-03 0.97 - GE3 -3.97344163e+03 -1.40201948e-03 6.6948e-04 0.97 - GE4 -3.97344179e+03 -1.54758350e-04 2.3858e-04 0.97 - GE5 -3.97344180e+03 -1.01975067e-05 1.1662e-04 0.97 - GE6 -3.97344180e+03 -4.33623828e-06 2.0916e-05 0.97 - GE7 -3.97344180e+03 -6.17137788e-08 4.5358e-06 0.98 - GE8 -3.97344180e+03 -1.87857497e-09 2.2446e-06 0.97 - GE9 -3.97344180e+03 -1.79195480e-09 4.3209e-07 0.97 - GE10 -3.97344180e+03 -2.55220149e-11 5.0113e-08 0.98 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 3.0228132326 -3.1321363497 1.2012065071 - -3.1321363497 2.8583317076 -3.1321363497 - 1.2012065071 -3.1321363497 3.0228132326 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 2.967986 kbar - ETOT DIFF (eV) : -0.068602 - LARGEST GRAD (eV/Angstrom) : 0.355134 - DONE(64.085155 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 5 (CELL_CHANGE# 5 IONS_CHANGE# 1) - ================================================================ - DONE(64.216001 SEC) : LOCAL POTENTIAL - DONE(64.263150 SEC) : SYMMETRY - DONE(64.263481 SEC) : INIT K-POINTS - DONE(64.693102 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97330763e+03 0.00000000e+00 2.4476e-03 1.00 - GE2 -3.97330943e+03 -1.80024443e-03 1.7486e-03 0.90 - GE3 -3.97331015e+03 -7.21989908e-04 3.3094e-04 0.89 - GE4 -3.97331015e+03 -1.86158350e-07 1.1136e-04 0.88 - GE5 -3.97331016e+03 -1.59117543e-06 4.2575e-05 0.88 - GE6 -3.97331016e+03 -1.24518585e-06 1.4464e-05 0.88 - GE7 -3.97331016e+03 -3.16751406e-08 2.4687e-06 0.89 - GE8 -3.97331016e+03 -2.88476108e-10 8.7201e-07 0.89 - GE9 -3.97331016e+03 -2.16550429e-10 2.9853e-07 0.88 - GE10 -3.97331016e+03 -2.24284373e-11 3.6287e-08 0.89 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -71.2017297916 -3.5419364235 1.6494034746 - -3.5419364235 -70.8422711700 -3.5419364235 - 1.6494034746 -3.5419364235 -71.2017297916 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -71.081910 kbar - ETOT DIFF (eV) : 0.131647 - LARGEST GRAD (eV/Angstrom) : 0.401872 - DONE(76.412162 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 6 (CELL_CHANGE# 6 IONS_CHANGE# 1) - ================================================================ - DONE(76.543398 SEC) : LOCAL POTENTIAL - DONE(76.590605 SEC) : SYMMETRY - DONE(76.590932 SEC) : INIT K-POINTS - DONE(77.022392 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97341029e+03 0.00000000e+00 5.7818e-03 1.05 - GE2 -3.97342058e+03 -1.02931316e-02 4.0270e-03 0.93 - GE3 -3.97342445e+03 -3.86875872e-03 8.0199e-04 0.92 - GE4 -3.97342445e+03 -2.39733854e-06 2.9549e-04 0.92 - GE5 -3.97342446e+03 -1.13283686e-05 1.0145e-04 0.92 - GE6 -3.97342447e+03 -7.98647109e-06 3.3051e-05 0.93 - GE7 -3.97342447e+03 -1.66501758e-07 6.5690e-06 0.92 - GE8 -3.97342447e+03 -1.50193191e-09 1.9373e-06 0.92 - GE9 -3.97342447e+03 -1.48414384e-09 7.9060e-07 0.93 - GE10 -3.97342447e+03 -1.34570624e-10 8.9520e-08 0.94 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -42.2886701629 -3.2114568117 1.4621130755 - -3.2114568117 -40.3358125088 -3.2114568117 - 1.4621130755 -3.2114568117 -42.2886701629 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -41.637718 kbar - ETOT DIFF (eV) : -0.114316 - LARGEST GRAD (eV/Angstrom) : 0.313150 - DONE(89.176245 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 7 (CELL_CHANGE# 7 IONS_CHANGE# 1) - ================================================================ - DONE(89.307273 SEC) : LOCAL POTENTIAL - DONE(89.354462 SEC) : SYMMETRY - DONE(89.354797 SEC) : INIT K-POINTS - DONE(89.786635 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97347992e+03 0.00000000e+00 2.4598e-04 1.09 - GE2 -3.97347992e+03 -1.66667265e-06 1.0845e-04 0.97 - GE3 -3.97347993e+03 -4.31620582e-06 6.6424e-05 0.97 - GE4 -3.97347993e+03 -1.44768525e-06 8.4755e-06 0.97 - GE5 -3.97347993e+03 -9.70919318e-09 3.8901e-06 0.97 - GE6 -3.97347993e+03 -4.97988648e-09 1.4400e-06 0.97 - GE7 -3.97347993e+03 -3.61175180e-10 2.6610e-07 0.97 - GE8 -3.97347993e+03 3.09357756e-12 2.7771e-08 0.99 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -1.9095130072 -2.8401978110 1.2522569284 - -2.8401978110 2.4306578612 -2.8401978110 - 1.2522569284 -2.8401978110 -1.9095130072 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.462789 kbar - ETOT DIFF (eV) : -0.055456 - LARGEST GRAD (eV/Angstrom) : 0.190595 - DONE(100.466270 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 8 (CELL_CHANGE# 8 IONS_CHANGE# 1) - ================================================================ - DONE(100.597289 SEC) : LOCAL POTENTIAL - DONE(100.644494 SEC) : SYMMETRY - DONE(100.644828 SEC) : INIT K-POINTS - DONE(101.076171 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97347978e+03 0.00000000e+00 1.4317e-03 1.10 - GE2 -3.97348001e+03 -2.34423513e-04 8.4115e-04 0.97 - GE3 -3.97348021e+03 -2.02036103e-04 2.1343e-04 0.97 - GE4 -3.97348022e+03 -1.26901568e-06 4.5885e-05 0.98 - GE5 -3.97348022e+03 -3.96684037e-07 2.8278e-05 0.98 - GE6 -3.97348022e+03 -2.48592932e-07 7.4710e-06 0.98 - GE7 -3.97348022e+03 -8.31166951e-09 1.5675e-06 0.98 - GE8 -3.97348022e+03 -1.31477046e-10 5.4077e-07 0.98 - GE9 -3.97348022e+03 -1.02861454e-10 1.4925e-07 0.98 - GE10 -3.97348022e+03 -4.64036634e-12 2.8928e-08 0.99 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 1.7261094229 -2.8127158947 1.2357006805 - -2.8127158947 6.2901787065 -2.8127158947 - 1.2357006805 -2.8127158947 1.7261094229 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 3.247466 kbar - ETOT DIFF (eV) : -0.000287 - LARGEST GRAD (eV/Angstrom) : 0.179577 - DONE(113.792166 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 9 (CELL_CHANGE# 9 IONS_CHANGE# 1) - ================================================================ - DONE(113.923044 SEC) : LOCAL POTENTIAL - DONE(113.970336 SEC) : SYMMETRY - DONE(113.970679 SEC) : INIT K-POINTS - DONE(114.400887 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97348491e+03 0.00000000e+00 6.6950e-04 1.12 - GE2 -3.97348501e+03 -1.00851598e-04 2.9629e-04 0.97 - GE3 -3.97348504e+03 -3.63664103e-05 1.2649e-04 0.97 - GE4 -3.97348505e+03 -3.03124197e-06 2.4848e-05 0.98 - GE5 -3.97348505e+03 -1.82760055e-07 2.0927e-05 0.97 - GE6 -3.97348505e+03 -1.18852156e-07 3.7972e-06 0.97 - GE7 -3.97348505e+03 -8.55374196e-10 1.0454e-06 0.97 - GE8 -3.97348505e+03 -1.36117413e-10 5.8045e-07 0.97 - GE9 -3.97348505e+03 -9.04871437e-11 1.2806e-07 0.97 - GE10 -3.97348505e+03 3.86697195e-12 1.5805e-08 0.98 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 1.0341982645 -2.1522500742 0.8820610428 - -2.1522500742 5.5343632610 -2.1522500742 - 0.8820610428 -2.1522500742 1.0341982645 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 2.534253 kbar - ETOT DIFF (eV) : -0.004832 - LARGEST GRAD (eV/Angstrom) : 0.141205 - DONE(127.106044 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 10 (CELL_CHANGE# 10 IONS_CHANGE# 1) - ================================================================ - DONE(127.237263 SEC) : LOCAL POTENTIAL - DONE(127.284453 SEC) : SYMMETRY - DONE(127.284779 SEC) : INIT K-POINTS - DONE(127.718046 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97349125e+03 0.00000000e+00 1.3530e-03 1.10 - GE2 -3.97349159e+03 -3.36096113e-04 5.1408e-04 0.98 - GE3 -3.97349171e+03 -1.20370334e-04 2.8051e-04 0.98 - GE4 -3.97349173e+03 -1.77016565e-05 4.8900e-05 0.98 - GE5 -3.97349173e+03 -7.34083527e-07 4.2040e-05 0.98 - GE6 -3.97349173e+03 -4.60356050e-07 8.1810e-06 0.98 - GE7 -3.97349173e+03 -3.38824082e-09 2.2604e-06 0.98 - GE8 -3.97349173e+03 -8.37586125e-10 1.2330e-06 0.98 - GE9 -3.97349173e+03 -4.98065987e-10 2.5938e-07 0.98 - GE10 -3.97349173e+03 -7.73394390e-13 3.0770e-08 0.99 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -0.8256217129 -0.2096553229 -0.3206264897 - -0.2096553229 3.5320288577 -0.2096553229 - -0.3206264897 -0.2096553229 -0.8256217129 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.626928 kbar - ETOT DIFF (eV) : -0.006681 - LARGEST GRAD (eV/Angstrom) : 0.076915 - DONE(140.450995 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 11 (CELL_CHANGE# 11 IONS_CHANGE# 1) - ================================================================ - DONE(140.581593 SEC) : LOCAL POTENTIAL - DONE(140.628706 SEC) : SYMMETRY - DONE(140.629008 SEC) : INIT K-POINTS - DONE(141.060163 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97349221e+03 0.00000000e+00 1.9113e-03 1.09 - GE2 -3.97349261e+03 -4.03267015e-04 7.4090e-04 0.97 - GE3 -3.97349289e+03 -2.79082321e-04 4.4232e-04 0.97 - GE4 -3.97349292e+03 -3.17160393e-05 7.0814e-05 0.97 - GE5 -3.97349292e+03 -1.94666307e-06 6.1686e-05 0.97 - GE6 -3.97349292e+03 -1.12052628e-06 1.2776e-05 0.97 - GE7 -3.97349292e+03 -3.62412611e-09 3.3019e-06 0.98 - GE8 -3.97349292e+03 -4.35962418e-09 1.7646e-06 0.97 - GE9 -3.97349292e+03 -9.34260423e-10 3.1549e-07 0.97 - GE10 -3.97349292e+03 -2.32018317e-12 3.6930e-08 0.98 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -0.8574467991 -0.0062501721 -0.1009096222 - -0.0062501721 1.9326643704 -0.0062501721 - -0.1009096222 -0.0062501721 -0.8574467991 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.072590 kbar - ETOT DIFF (eV) : -0.001194 - LARGEST GRAD (eV/Angstrom) : 0.031172 - DONE(153.734185 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 12 (CELL_CHANGE# 12 IONS_CHANGE# 1) - ================================================================ - DONE(153.865010 SEC) : LOCAL POTENTIAL - DONE(153.912190 SEC) : SYMMETRY - DONE(153.912533 SEC) : INIT K-POINTS - DONE(154.346162 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97349319e+03 0.00000000e+00 1.3195e-04 1.10 - GE2 -3.97349320e+03 -2.66421916e-06 5.1028e-05 0.97 - GE3 -3.97349320e+03 -1.22430420e-06 2.6369e-05 0.98 - GE4 -3.97349320e+03 -2.19319955e-07 7.0463e-06 0.98 - GE5 -3.97349320e+03 -8.75791808e-09 4.0342e-06 0.97 - GE6 -3.97349320e+03 -4.71925257e-09 9.0737e-07 0.98 - GE7 -3.97349320e+03 -1.23743102e-10 2.5635e-07 0.98 - GE8 -3.97349320e+03 2.32018317e-12 4.0685e-08 0.99 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -0.8541266366 0.1391007668 0.0586317893 - 0.1391007668 0.7585061531 0.1391007668 - 0.0586317893 0.1391007668 -0.8541266366 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.316582 kbar - ETOT DIFF (eV) : -0.000275 - LARGEST GRAD (eV/Angstrom) : 0.028344 - DONE(165.101390 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 13 (CELL_CHANGE# 13 IONS_CHANGE# 1) - ================================================================ - DONE(165.232408 SEC) : LOCAL POTENTIAL - DONE(165.279624 SEC) : SYMMETRY - DONE(165.280018 SEC) : INIT K-POINTS - DONE(165.712185 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97349329e+03 0.00000000e+00 3.8118e-04 1.09 - GE2 -3.97349332e+03 -2.61459709e-05 1.3147e-04 0.97 - GE3 -3.97349332e+03 -6.45346420e-06 8.0446e-05 0.97 - GE4 -3.97349333e+03 -1.60900759e-06 1.9027e-05 0.97 - GE5 -3.97349333e+03 -5.59759658e-08 1.1858e-05 0.97 - GE6 -3.97349333e+03 -3.27068488e-08 3.3438e-06 0.97 - GE7 -3.97349333e+03 -1.92575203e-09 8.5571e-07 0.97 - GE8 -3.97349333e+03 -3.48027476e-11 1.7550e-07 0.97 - GE9 -3.97349333e+03 4.64036634e-12 9.4817e-08 0.98 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -0.2398806169 0.0676275678 0.0923239630 - 0.0676275678 0.4866569715 0.0676275678 - 0.0923239630 0.0676275678 -0.2398806169 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.002299 kbar - ETOT DIFF (eV) : -0.000129 - LARGEST GRAD (eV/Angstrom) : 0.018130 - - ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Geometry relaxation thresholds are reached within 12 steps. - ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - - TIME STATISTICS --------------------------------------------------------------------- - CLASS_NAME NAME TIME/s CALLS AVG/s PER/% --------------------------------------------------------------------- - total 177.40 135 1.31 100.00 - Driver atomic_world 177.40 1 177.40 100.00 - Charge atomic_rho 3.60 26 0.14 2.03 - Relax_Driver relax_driver 176.31 1 176.31 99.39 - ESolver_KS runner 142.03 13 10.93 80.06 - ESolver_KS_LCAO before_scf 7.63 13 0.59 4.30 - Charge set_rho_core 1.86 13 0.14 1.05 - Potential cal_veff 1.88 140 0.01 1.06 - XC_Functional v_xc 1.96 166 0.01 1.11 - Symmetry_rho begin 2.31 140 0.02 1.30 - Symmetry rhog_symmetry 1.85 140 0.01 1.04 - HSolverLCAO solve 127.91 127 1.01 72.10 - HamiltLCAO updateHk 62.72 1016 0.06 35.36 - OperatorLCAO init 62.72 5080 0.01 35.35 - Veff contributeHR 61.13 127 0.48 34.46 - Gint cal_gint_vl 61.13 127 0.48 34.46 - Gint hr_gint_to_hR 3.18 127 0.03 1.79 - HSolverLCAO hamiltSolvePsiK 11.61 1016 0.01 6.55 - DiagoElpa elpa_solve 10.12 1016 0.01 5.71 - LCAO_domain dm2rho 52.57 127 0.41 29.64 - Gint cal_gint_rho 51.89 127 0.41 29.25 - Gint dm_2d_to_gint 2.37 140 0.02 1.33 - ESolver_KS_LCAO after_scf 1.86 13 0.14 1.05 - ESolver_KS_LCAO cal_force 34.25 13 2.63 19.31 - Force_Stress_LCAO getForceStress 34.25 13 2.63 19.31 - Forces cal_force_cc 2.27 13 0.17 1.28 - Forces cal_force_scc 2.34 13 0.18 1.32 - Stress stress_loc 7.03 13 0.54 3.96 - Stress stress_cc 9.11 13 0.70 5.14 - Gint cal_gint_fvl 11.21 13 0.86 6.32 - Charge_Extra extrapolate_charge 1.81 12 0.15 1.02 --------------------------------------------------------------------- - - - START Time : Fri Jun 26 15:00:12 2026 - FINISH Time : Fri Jun 26 15:03:10 2026 - TOTAL Time : 178 - SEE INFORMATION IN : OUT.CaOMgO/ diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/14/str.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/14/str.out deleted file mode 100644 index 5232c249ad0..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/14/str.out +++ /dev/null @@ -1,14 +0,0 @@ -4.194000 0.000000 0.000000 -0.000000 4.194000 0.000000 -0.000000 0.000000 4.194000 --1.000000 -0.500000 -0.500000 --0.500000 -0.500000 -1.000000 -0.500000 -1.000000 0.500000 --1.000000 -2.000000 -1.000000 Mg --0.500000 -0.500000 -0.500000 O --1.000000 -1.000000 -1.000000 Mg --0.000000 -0.500000 -0.000000 O --0.500000 -1.000000 -0.500000 Ca --1.000000 -1.500000 -1.000000 O --0.000000 -1.000000 0.000000 Ca --0.500000 -1.500000 -0.500000 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/14/str_relax.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/14/str_relax.out deleted file mode 100644 index 6805e7e6f4a..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/14/str_relax.out +++ /dev/null @@ -1,14 +0,0 @@ --4.56542988 -2.27974247 -2.2791682 --2.2791682 -2.27974247 -4.56542988 -2.29686019 -4.60559451 2.29686019 -1 0 0 -0 1 0 -0 0 1 -0.5000109582 0.5000109582 0.4950644043 Ca -0.2499890418 0.2499890418 0.7549355957 Ca -0.0032638742 0.0032638742 0.0061447358 Mg -0.7467361258 0.7467361258 0.2438552642 Mg -0.375 0.375 0.125 O -0.1317827053 0.1317827053 0.3519837874 O -0.875 0.875 0.625 O -0.6182172947 0.6182172947 0.8980162126 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/18/INPUT b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/18/INPUT deleted file mode 100644 index b2e869024c5..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/18/INPUT +++ /dev/null @@ -1,9 +0,0 @@ -INPUT_PARAMETERS -suffix CaOMgO -calculation cell-relax -ecutwfc 100 -basis_type lcao -kspacing 0.5 -scf_nmax 100 -pseudo_dir /home/chenshengjun/ABACUS-pot/apns-pseudopotentials-v1 -orbital_dir /home/chenshengjun/ABACUS-pot/apns-orbitals-efficiency-v1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/18/KPT b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/18/KPT deleted file mode 100644 index dc57e654271..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/18/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -2 2 3 0 0 0 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/18/STRU b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/18/STRU deleted file mode 100644 index accb3ba566a..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/18/STRU +++ /dev/null @@ -1,40 +0,0 @@ -ATOMIC_SPECIES -Ca 40.078 Ca.upf -Mg 24.305 Mg.PD04.PBE.UPF -O 15.999 O.upf - -NUMERICAL_ORBITAL -Ca_gga_10au_100Ry_4s2p1d.orb -Mg_gga_9au_100Ry_2s1p.orb -O_gga_6au_100Ry_2s2p1d.orb - -LATTICE_CONSTANT -1.889726 - -LATTICE_VECTORS --4.194000000 -2.097000000 2.097000000 --4.194000000 2.097000000 -2.097000000 -4.194000000 -2.097000000 -2.097000000 - -ATOMIC_POSITIONS -Direct - -Ca -0.0 -3 -0.250000000 0.750000000 0.500000000 1 1 1 -0.750000000 0.250000000 0.500000000 1 1 1 -0.500000000 0.500000000 1.000000000 1 1 1 - -Mg -0.0 -1 -1.000000000 1.000000000 1.000000000 1 1 1 - -O -0.0 -4 -0.750000000 0.750000000 1.000000000 1 1 1 -1.000000000 0.500000000 0.500000000 1 1 1 -0.500000000 1.000000000 0.500000000 1 1 1 -0.250000000 0.250000000 1.000000000 1 1 1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/18/energy b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/18/energy deleted file mode 100644 index a6efa8155b8..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/18/energy +++ /dev/null @@ -1 +0,0 @@ --5000.4191590628970516 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/18/log.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/18/log.out deleted file mode 100644 index c31a8506c52..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/18/log.out +++ /dev/null @@ -1,701 +0,0 @@ - - ABACUS v3.11.0-beta.4 - - Atomic-orbital Based Ab-initio Computation at UStc - - Website: http://abacus.ustc.edu.cn/ - Documentation: https://abacus.deepmodeling.com/ - Repository: https://github.com/abacusmodeling/abacus-develop - https://github.com/deepmodeling/abacus-develop - Commit: unknown - - Fri Jun 26 14:52:39 2026 - MAKE THE DIR : OUT.CaOMgO/ - RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz (x2) - WARNING: some of potential function is set to zero cause of less than 1e-30. - WARNING: some of potential function is set to zero cause of less than 1e-30. - WARNING: some of potential function is set to zero cause of less than 1e-30. - -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - Warning: the number of valence electrons in pseudopotential > 2 for Ca: [Ar] 4s2 - Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. - If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - - UNIFORM GRID DIM : 64 * 64 * 64 - UNIFORM GRID DIM(BIG): 16 * 16 * 16 - DONE(0.218118 SEC) : SYMMETRY - DONE(0.218228 SEC) : SETUP UNITCELL - DONE(0.356878 SEC) : INIT K-POINTS - ---------------------------------------------------------------- - Cell relaxation calculations - ---------------------------------------------------------------- - SPIN KPOINTS PROCESSES THREADS/PROC THREADS/TOTAL - 1 6 24 1 24 - ---------------------------------------------------------------- - Use Systematically Improvable Atomic bases - ---------------------------------------------------------------- - TOTAL NBASE 102 - ELEMENT ORBITALS NBASE NATOM - Ca 4s2p1d-10au 15 3 - Mg 2s1p-9au 5 1 - O 2s2p1d-6au 13 4 - ---------------------------------------------------------------- - Initial plane wave basis and FFT box - ---------------------------------------------------------------- - DONE(0.364265 SEC) : INIT PLANEWAVE - START CHARGE : ATOMIC - DONE(1.00187 SEC) : CHARGE - DONE(1.03361 SEC) : POTENTIALS - - ================================================================ - RELAX STEP: 1 (CELL_CHANGE# 1 IONS_CHANGE# 1) - ================================================================ - DONE(1.26923 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -4.98333441e+03 0.00000000e+00 1.3415e-01 2.04 - GE2 -4.98797592e+03 -4.64151412e+00 1.3016e-01 1.82 - GE3 -4.99401561e+03 -6.03968277e+00 1.6549e-02 1.83 - GE4 -4.99400541e+03 1.01985359e-02 7.2787e-03 1.83 - GE5 -4.99402160e+03 -1.61862977e-02 3.2761e-03 1.83 - GE6 -4.99402585e+03 -4.25032993e-03 6.0824e-04 1.82 - GE7 -4.99402592e+03 -7.46413475e-05 7.7319e-05 1.84 - GE8 -4.99402592e+03 -9.94089440e-07 3.7154e-05 1.82 - GE9 -4.99402592e+03 -3.04921566e-07 2.9505e-06 1.82 - GE10 -4.99402592e+03 -2.49806388e-09 2.4546e-07 1.85 - GE11 -4.99402592e+03 -6.18715512e-12 2.6850e-08 1.84 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 869.3777128998 -0.0000000000 -0.0000000000 - -0.0000000000 880.6883154922 0.0000000000 - 0.0000000000 0.0000000000 880.6883154922 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 876.918115 kbar - ETOT DIFF (eV) : 0.000000 - LARGEST GRAD (eV/Angstrom) : 2.104182 - DONE(23.926981 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 2 (CELL_CHANGE# 2 IONS_CHANGE# 1) - ================================================================ - DONE(23.988400 SEC) : LOCAL POTENTIAL - DONE(24.035933 SEC) : SYMMETRY - DONE(24.036268 SEC) : INIT K-POINTS - DONE(24.336928 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -4.99722040e+03 0.00000000e+00 4.4066e-03 1.73 - GE2 -4.99722286e+03 -2.45140871e-03 1.6328e-03 1.56 - GE3 -4.99722443e+03 -1.57499762e-03 9.3409e-04 1.57 - GE4 -4.99722481e+03 -3.84256430e-04 9.7411e-05 1.56 - GE5 -4.99722482e+03 -8.88811902e-07 5.9732e-05 1.56 - GE6 -4.99722482e+03 -2.23616238e-06 8.1666e-06 1.56 - GE7 -4.99722482e+03 -1.17153782e-08 1.1588e-06 1.57 - GE8 -4.99722482e+03 -7.42458615e-11 6.6154e-08 1.57 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 509.7092498264 0.0000000000 0.0000000000 - 0.0000000000 523.5190504479 -0.0000000000 - -0.0000000000 -0.0000000000 523.5190504479 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 518.915784 kbar - ETOT DIFF (eV) : -3.198896 - LARGEST GRAD (eV/Angstrom) : 1.481406 - DONE(39.493232 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 3 (CELL_CHANGE# 3 IONS_CHANGE# 1) - ================================================================ - DONE(39.554737 SEC) : LOCAL POTENTIAL - DONE(39.601653 SEC) : SYMMETRY - DONE(39.601963 SEC) : INIT K-POINTS - DONE(39.860582 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -5.00003813e+03 0.00000000e+00 3.2201e-03 1.32 - GE2 -5.00004019e+03 -2.05402964e-03 2.0875e-03 1.19 - GE3 -5.00004188e+03 -1.69749217e-03 4.2921e-04 1.19 - GE4 -5.00004189e+03 -3.11707947e-06 1.0279e-04 1.19 - GE5 -5.00004189e+03 -1.78283339e-06 4.9312e-05 1.19 - GE6 -5.00004189e+03 -1.47514539e-06 1.1135e-05 1.20 - GE7 -5.00004189e+03 -2.13518723e-08 1.2026e-06 1.19 - GE8 -5.00004189e+03 -2.62954093e-11 1.0119e-07 1.19 - GE9 -5.00004189e+03 -3.09357756e-12 8.2188e-09 1.20 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 113.0370197000 0.0000000000 0.0000000000 - 0.0000000000 126.9177501694 0.0000000000 - -0.0000000000 0.0000000000 126.9177501694 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 122.290840 kbar - ETOT DIFF (eV) : -2.817072 - LARGEST GRAD (eV/Angstrom) : 0.725710 - DONE(52.811221 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 4 (CELL_CHANGE# 4 IONS_CHANGE# 1) - ================================================================ - DONE(52.872745 SEC) : LOCAL POTENTIAL - DONE(52.919950 SEC) : SYMMETRY - DONE(52.920270 SEC) : INIT K-POINTS - DONE(53.179218 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -5.00034287e+03 0.00000000e+00 4.2909e-03 1.23 - GE2 -5.00034500e+03 -2.12565164e-03 1.4051e-03 1.08 - GE3 -5.00034619e+03 -1.18926356e-03 9.9410e-04 1.06 - GE4 -5.00034666e+03 -4.67846367e-04 1.3437e-04 1.06 - GE5 -5.00034666e+03 -4.96667690e-07 8.4601e-05 1.08 - GE6 -5.00034666e+03 -4.62857285e-06 1.4286e-05 1.08 - GE7 -5.00034666e+03 -2.63897634e-08 2.0475e-06 1.08 - GE8 -5.00034666e+03 -1.67826583e-10 1.5602e-07 1.10 - GE9 -5.00034666e+03 7.73394390e-13 1.5650e-08 1.10 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 20.0705460819 -0.0000000000 -0.0000000000 - -0.0000000000 32.8766484039 0.0000000000 - 0.0000000000 0.0000000000 32.8766484039 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 28.607948 kbar - ETOT DIFF (eV) : -0.304772 - LARGEST GRAD (eV/Angstrom) : 0.534551 - DONE(65.063377 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 5 (CELL_CHANGE# 5 IONS_CHANGE# 1) - ================================================================ - DONE(65.124816 SEC) : LOCAL POTENTIAL - DONE(65.171984 SEC) : SYMMETRY - DONE(65.172318 SEC) : INIT K-POINTS - DONE(65.407022 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -5.00002046e+03 0.00000000e+00 3.5571e-03 1.01 - GE2 -5.00002394e+03 -3.48170494e-03 3.6582e-03 0.87 - GE3 -5.00002710e+03 -3.15990998e-03 6.4946e-04 0.88 - GE4 -5.00002717e+03 -6.13092517e-05 8.7290e-05 0.87 - GE5 -5.00002717e+03 -6.72750258e-07 5.2058e-05 0.87 - GE6 -5.00002717e+03 -1.52197752e-06 1.4891e-05 0.87 - GE7 -5.00002717e+03 -2.95127299e-08 1.5677e-06 0.88 - GE8 -5.00002717e+03 -7.50192559e-11 1.3987e-07 0.88 - GE9 -5.00002717e+03 -3.09357756e-12 1.1705e-08 0.89 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -100.4479323282 -0.0000000000 -0.0000000000 - 0.0000000000 -89.9205946984 0.0000000000 - -0.0000000000 0.0000000000 -89.9205946984 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -93.429707 kbar - ETOT DIFF (eV) : 0.319494 - LARGEST GRAD (eV/Angstrom) : 0.274822 - DONE(75.222521 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 6 (CELL_CHANGE# 6 IONS_CHANGE# 1) - ================================================================ - DONE(75.283757 SEC) : LOCAL POTENTIAL - DONE(75.330317 SEC) : SYMMETRY - DONE(75.330655 SEC) : INIT K-POINTS - DONE(75.574124 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -5.00018092e+03 0.00000000e+00 6.9815e-03 1.05 - GE2 -5.00019437e+03 -1.34491249e-02 6.3650e-03 0.91 - GE3 -5.00020395e+03 -9.58357122e-03 1.2931e-03 0.91 - GE4 -5.00020417e+03 -2.15110283e-04 2.0416e-04 0.91 - GE5 -5.00020417e+03 -3.93773599e-06 1.1799e-04 0.92 - GE6 -5.00020418e+03 -7.62921161e-06 2.8285e-05 0.91 - GE7 -5.00020418e+03 -1.03516519e-07 3.3330e-06 0.91 - GE8 -5.00020418e+03 -1.75560527e-10 3.1432e-07 0.91 - GE9 -5.00020418e+03 -1.23743102e-11 2.8004e-08 0.92 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -77.5827659107 0.0000000000 0.0000000000 - -0.0000000000 -67.0712873429 -0.0000000000 - 0.0000000000 -0.0000000000 -67.0712873429 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -70.575114 kbar - ETOT DIFF (eV) : -0.177012 - LARGEST GRAD (eV/Angstrom) : 0.293789 - DONE(85.772711 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 7 (CELL_CHANGE# 7 IONS_CHANGE# 1) - ================================================================ - DONE(85.834020 SEC) : LOCAL POTENTIAL - DONE(85.880626 SEC) : SYMMETRY - DONE(85.880903 SEC) : INIT K-POINTS - DONE(86.136141 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -5.00038876e+03 0.00000000e+00 1.0185e-03 1.15 - GE2 -5.00038895e+03 -1.99587433e-04 7.9773e-04 1.01 - GE3 -5.00038915e+03 -1.92646318e-04 1.5748e-04 1.01 - GE4 -5.00038915e+03 -1.07402516e-06 2.8066e-05 1.00 - GE5 -5.00038915e+03 -1.48524979e-07 2.1185e-05 1.00 - GE6 -5.00038915e+03 -2.21694275e-07 3.0432e-06 1.01 - GE7 -5.00038915e+03 -5.49110017e-10 3.5377e-07 1.01 - GE8 -5.00038915e+03 -7.73394390e-13 5.4517e-08 1.01 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -19.6602466575 -0.0000000000 -0.0000000000 - -0.0000000000 -10.7803534340 0.0000000000 - 0.0000000000 0.0000000000 -10.7803534340 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -13.740318 kbar - ETOT DIFF (eV) : -0.184969 - LARGEST GRAD (eV/Angstrom) : 0.334925 - DONE(96.260982 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 8 (CELL_CHANGE# 8 IONS_CHANGE# 1) - ================================================================ - DONE(96.322161 SEC) : LOCAL POTENTIAL - DONE(96.369149 SEC) : SYMMETRY - DONE(96.369439 SEC) : INIT K-POINTS - DONE(96.626049 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -5.00039442e+03 0.00000000e+00 1.7776e-03 1.17 - GE2 -5.00039523e+03 -8.15192986e-04 1.6331e-03 1.02 - GE3 -5.00039591e+03 -6.79404546e-04 3.0719e-04 1.03 - GE4 -5.00039593e+03 -1.38788524e-05 3.3090e-05 1.05 - GE5 -5.00039593e+03 -3.27594396e-08 2.3265e-05 1.02 - GE6 -5.00039593e+03 -2.75646268e-07 4.8094e-06 1.02 - GE7 -5.00039593e+03 -1.89945662e-09 5.0226e-07 1.03 - GE8 -5.00039593e+03 -3.86697195e-12 7.9163e-08 1.04 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -2.4544417920 0.0000000000 0.0000000000 - 0.0000000000 5.6485090374 0.0000000000 - -0.0000000000 0.0000000000 5.6485090374 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 2.947525 kbar - ETOT DIFF (eV) : -0.006778 - LARGEST GRAD (eV/Angstrom) : 0.345720 - DONE(106.961934 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 9 (CELL_CHANGE# 9 IONS_CHANGE# 1) - ================================================================ - DONE(107.023531 SEC) : LOCAL POTENTIAL - DONE(107.070605 SEC) : SYMMETRY - DONE(107.070937 SEC) : INIT K-POINTS - DONE(107.329498 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -5.00040012e+03 0.00000000e+00 7.9280e-04 1.17 - GE2 -5.00040027e+03 -1.43265835e-04 5.3176e-04 1.02 - GE3 -5.00040036e+03 -9.71788984e-05 1.0864e-04 1.02 - GE4 -5.00040036e+03 4.28460492e-08 3.4712e-05 1.03 - GE5 -5.00040037e+03 -2.06630099e-07 1.2644e-05 1.03 - GE6 -5.00040037e+03 -9.92442883e-08 3.4232e-06 1.03 - GE7 -5.00040037e+03 -2.05181532e-09 3.1971e-07 1.03 - GE8 -5.00040037e+03 -1.54678878e-12 3.6034e-08 1.03 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -1.5180029340 0.0000000000 0.0000000000 - -0.0000000000 5.1027756929 0.0000000000 - 0.0000000000 0.0000000000 5.1027756929 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 2.895849 kbar - ETOT DIFF (eV) : -0.004438 - LARGEST GRAD (eV/Angstrom) : 0.314323 - DONE(117.647025 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 10 (CELL_CHANGE# 10 IONS_CHANGE# 1) - ================================================================ - DONE(117.708573 SEC) : LOCAL POTENTIAL - DONE(117.755629 SEC) : SYMMETRY - DONE(117.755964 SEC) : INIT K-POINTS - DONE(118.011801 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -5.00041039e+03 0.00000000e+00 1.0981e-03 1.18 - GE2 -5.00041070e+03 -3.07451670e-04 3.9755e-04 1.03 - GE3 -5.00041073e+03 -3.17830988e-05 2.5677e-04 1.03 - GE4 -5.00041075e+03 -2.52114731e-05 7.6920e-05 1.03 - GE5 -5.00041076e+03 -1.52377256e-06 7.0659e-06 1.03 - GE6 -5.00041076e+03 -9.46634734e-09 6.6372e-06 1.03 - GE7 -5.00041076e+03 -1.81987434e-08 4.3976e-07 1.03 - GE8 -5.00041076e+03 -2.47486205e-11 5.1609e-08 1.04 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 1.7081318264 -0.0000000000 0.0000000000 - 0.0000000000 3.4699889382 0.0000000000 - 0.0000000000 0.0000000000 3.4699889382 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 2.882703 kbar - ETOT DIFF (eV) : -0.010391 - LARGEST GRAD (eV/Angstrom) : 0.216405 - DONE(128.363976 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 11 (CELL_CHANGE# 11 IONS_CHANGE# 1) - ================================================================ - DONE(128.425375 SEC) : LOCAL POTENTIAL - DONE(128.472487 SEC) : SYMMETRY - DONE(128.472808 SEC) : INIT K-POINTS - DONE(128.729190 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -5.00041205e+03 0.00000000e+00 1.3262e-03 1.17 - GE2 -5.00041247e+03 -4.22350595e-04 4.4981e-04 1.02 - GE3 -5.00041250e+03 -3.56971086e-05 3.0065e-04 1.03 - GE4 -5.00041254e+03 -3.50392879e-05 9.2182e-05 1.03 - GE5 -5.00041254e+03 -2.31745386e-06 6.6735e-06 1.03 - GE6 -5.00041254e+03 -1.04330903e-09 7.7245e-07 1.03 - GE7 -5.00041254e+03 -5.33642129e-11 1.4070e-07 1.02 - GE8 -5.00041254e+03 7.73394390e-13 9.4119e-08 1.03 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -0.8387193941 -0.0000000000 0.0000000000 - -0.0000000000 1.1616461606 -0.0000000000 - 0.0000000000 -0.0000000000 1.1616461606 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.494858 kbar - ETOT DIFF (eV) : -0.001785 - LARGEST GRAD (eV/Angstrom) : 0.192889 - DONE(139.060379 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 12 (CELL_CHANGE# 12 IONS_CHANGE# 1) - ================================================================ - DONE(139.121684 SEC) : LOCAL POTENTIAL - DONE(139.168563 SEC) : SYMMETRY - DONE(139.168845 SEC) : INIT K-POINTS - DONE(139.428322 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -5.00041483e+03 0.00000000e+00 7.2718e-04 1.16 - GE2 -5.00041497e+03 -1.32763862e-04 3.3966e-04 1.01 - GE3 -5.00041501e+03 -4.03153651e-05 1.7457e-04 1.01 - GE4 -5.00041502e+03 -1.00313491e-05 4.5234e-05 1.02 - GE5 -5.00041502e+03 -4.25436520e-07 3.5509e-06 1.01 - GE6 -5.00041502e+03 1.14462370e-10 1.6644e-06 1.02 - GE7 -5.00041502e+03 -1.49651815e-09 3.3307e-07 1.02 - GE8 -5.00041502e+03 -1.23743102e-11 2.8876e-08 1.03 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -8.1987172018 0.0000000000 0.0000000000 - 0.0000000000 -5.6401055174 -0.0000000000 - 0.0000000000 -0.0000000000 -5.6401055174 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -6.492976 kbar - ETOT DIFF (eV) : -0.002476 - LARGEST GRAD (eV/Angstrom) : 0.123565 - DONE(149.671028 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 13 (CELL_CHANGE# 13 IONS_CHANGE# 1) - ================================================================ - DONE(149.732591 SEC) : LOCAL POTENTIAL - DONE(149.779498 SEC) : SYMMETRY - DONE(149.779818 SEC) : INIT K-POINTS - DONE(150.037042 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -5.00041645e+03 0.00000000e+00 8.2772e-04 1.17 - GE2 -5.00041661e+03 -1.53999719e-04 4.4723e-04 1.02 - GE3 -5.00041669e+03 -7.75659183e-05 1.6270e-04 1.02 - GE4 -5.00041669e+03 -7.03348215e-06 4.5021e-05 1.03 - GE5 -5.00041669e+03 -3.92701829e-07 4.7852e-06 1.02 - GE6 -5.00041669e+03 -1.09203288e-09 3.7998e-06 1.04 - GE7 -5.00041669e+03 -6.93580089e-09 3.1785e-07 1.02 - GE8 -5.00041669e+03 3.09357756e-12 3.5634e-08 1.03 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -5.6205458396 0.0000000000 0.0000000000 - 0.0000000000 -3.7036211021 -0.0000000000 - 0.0000000000 -0.0000000000 -3.7036211021 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -4.342596 kbar - ETOT DIFF (eV) : -0.001677 - LARGEST GRAD (eV/Angstrom) : 0.102241 - DONE(160.324012 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 14 (CELL_CHANGE# 14 IONS_CHANGE# 1) - ================================================================ - DONE(160.385358 SEC) : LOCAL POTENTIAL - DONE(160.431793 SEC) : SYMMETRY - DONE(160.432118 SEC) : INIT K-POINTS - DONE(160.688665 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -5.00041832e+03 0.00000000e+00 1.8841e-04 1.17 - GE2 -5.00041833e+03 -1.04524314e-05 5.2864e-05 1.02 - GE3 -5.00041833e+03 7.14693756e-09 2.5947e-05 1.03 - GE4 -5.00041833e+03 -2.61408077e-07 2.0196e-05 1.38 - GE5 -5.00041833e+03 -1.40496372e-07 1.3885e-06 2.87 - GE6 -5.00041833e+03 -4.35421042e-10 1.2006e-06 1.39 - GE7 -5.00041833e+03 -6.27222851e-10 8.0220e-08 1.05 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -1.4491996180 -0.0000000000 -0.0000000000 - 0.0000000000 -0.6332668628 -0.0000000000 - -0.0000000000 -0.0000000000 -0.6332668628 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.905244 kbar - ETOT DIFF (eV) : -0.001640 - LARGEST GRAD (eV/Angstrom) : 0.067737 - DONE(172.549442 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 15 (CELL_CHANGE# 15 IONS_CHANGE# 1) - ================================================================ - DONE(172.610867 SEC) : LOCAL POTENTIAL - DONE(172.657846 SEC) : SYMMETRY - DONE(172.658174 SEC) : INIT K-POINTS - DONE(172.915425 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -5.00041838e+03 0.00000000e+00 4.5464e-04 1.19 - GE2 -5.00041844e+03 -5.97895704e-05 1.2598e-04 1.02 - GE3 -5.00041844e+03 8.95080264e-08 6.0085e-05 1.02 - GE4 -5.00041844e+03 -1.83426644e-06 4.3014e-05 1.02 - GE5 -5.00041845e+03 -8.54848287e-07 4.2948e-06 1.02 - GE6 -5.00041845e+03 -9.31089506e-09 2.8678e-06 1.03 - GE7 -5.00041845e+03 -3.39365458e-09 1.9257e-07 1.03 - GE8 -5.00041845e+03 7.73394390e-13 2.7618e-08 1.04 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -1.2346871649 0.0000000000 0.0000000000 - -0.0000000000 -0.5592149967 0.0000000000 - -0.0000000000 0.0000000000 -0.5592149967 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.784372 kbar - ETOT DIFF (eV) : -0.000112 - LARGEST GRAD (eV/Angstrom) : 0.063341 - DONE(183.241055 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 16 (CELL_CHANGE# 16 IONS_CHANGE# 1) - ================================================================ - DONE(183.302605 SEC) : LOCAL POTENTIAL - DONE(183.349785 SEC) : SYMMETRY - DONE(183.350111 SEC) : INIT K-POINTS - DONE(183.606604 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -5.00041872e+03 0.00000000e+00 1.2790e-04 1.17 - GE2 -5.00041872e+03 -4.69254339e-06 4.4792e-05 1.02 - GE3 -5.00041872e+03 -3.14137333e-07 2.8997e-05 1.02 - GE4 -5.00041872e+03 -3.35143498e-07 1.0257e-05 1.02 - GE5 -5.00041872e+03 -2.88476108e-08 7.9400e-07 1.02 - GE6 -5.00041872e+03 -2.55220149e-11 6.8120e-07 1.02 - GE7 -5.00041872e+03 -2.14230246e-10 5.4019e-08 1.03 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -0.5841142657 -0.0000000000 -0.0000000000 - 0.0000000000 -0.3370630795 0.0000000000 - -0.0000000000 0.0000000000 -0.3370630795 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.419413 kbar - ETOT DIFF (eV) : -0.000279 - LARGEST GRAD (eV/Angstrom) : 0.050152 - DONE(193.164536 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 17 (CELL_CHANGE# 17 IONS_CHANGE# 1) - ================================================================ - DONE(193.226077 SEC) : LOCAL POTENTIAL - DONE(193.273120 SEC) : SYMMETRY - DONE(193.273444 SEC) : INIT K-POINTS - DONE(193.529554 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -5.00041880e+03 0.00000000e+00 1.2494e-04 1.17 - GE2 -5.00041880e+03 -4.23682075e-06 4.4690e-05 1.03 - GE3 -5.00041881e+03 -3.70936191e-07 2.9129e-05 1.03 - GE4 -5.00041881e+03 -3.28631518e-07 9.3108e-06 1.03 - GE5 -5.00041881e+03 -2.29899216e-08 6.7563e-07 1.03 - GE6 -5.00041881e+03 1.00541271e-11 4.0506e-07 1.03 - GE7 -5.00041881e+03 -8.04330166e-11 5.2498e-08 1.04 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -0.3453867206 0.0000000000 -0.0000000000 - 0.0000000000 -0.1630000549 -0.0000000000 - -0.0000000000 -0.0000000000 -0.1630000549 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.223796 kbar - ETOT DIFF (eV) : -0.000081 - LARGEST GRAD (eV/Angstrom) : 0.045356 - DONE(202.843344 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 18 (CELL_CHANGE# 18 IONS_CHANGE# 1) - ================================================================ - DONE(202.905030 SEC) : LOCAL POTENTIAL - DONE(202.952015 SEC) : SYMMETRY - DONE(202.952345 SEC) : INIT K-POINTS - DONE(203.209148 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -5.00041896e+03 0.00000000e+00 1.3508e-04 1.17 - GE2 -5.00041897e+03 -5.64922220e-06 4.5849e-05 1.02 - GE3 -5.00041897e+03 -2.65807145e-07 2.9065e-05 1.02 - GE4 -5.00041897e+03 -3.66868136e-07 1.1612e-05 1.02 - GE5 -5.00041897e+03 -4.10827100e-08 1.3703e-06 1.02 - GE6 -5.00041897e+03 -9.11058592e-10 9.0923e-07 1.02 - GE7 -5.00041897e+03 -3.31786193e-10 5.8073e-08 1.04 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 0.3796152096 0.0000000000 0.0000000000 - -0.0000000000 0.3593417368 -0.0000000000 - 0.0000000000 -0.0000000000 0.3593417368 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.366100 kbar - ETOT DIFF (eV) : -0.000164 - LARGEST GRAD (eV/Angstrom) : 0.030825 - DONE(212.464663 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 19 (CELL_CHANGE# 19 IONS_CHANGE# 1) - ================================================================ - DONE(212.525878 SEC) : LOCAL POTENTIAL - DONE(212.572705 SEC) : SYMMETRY - DONE(212.572979 SEC) : INIT K-POINTS - DONE(212.832683 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -5.00041901e+03 0.00000000e+00 1.4125e-04 1.18 - GE2 -5.00041902e+03 -6.02478020e-06 4.0674e-05 1.03 - GE3 -5.00041902e+03 -2.41995105e-08 2.0946e-05 1.03 - GE4 -5.00041902e+03 -2.41050017e-07 1.2925e-05 1.03 - GE5 -5.00041902e+03 -7.72999959e-08 1.5084e-06 1.02 - GE6 -5.00041902e+03 -1.24903194e-09 8.8480e-07 1.02 - GE7 -5.00041902e+03 -3.15544911e-10 6.0131e-08 1.05 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -0.0008812679 -0.0000000000 -0.0000000000 - 0.0000000000 -0.0008134414 -0.0000000000 - -0.0000000000 -0.0000000000 -0.0008134414 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.000836 kbar - ETOT DIFF (eV) : -0.000049 - LARGEST GRAD (eV/Angstrom) : 0.026239 - DONE(222.150945 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 20 (CELL_CHANGE# 20 IONS_CHANGE# 1) - ================================================================ - DONE(222.212353 SEC) : LOCAL POTENTIAL - DONE(222.259721 SEC) : SYMMETRY - DONE(222.260048 SEC) : INIT K-POINTS - DONE(222.520525 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -5.00041909e+03 0.00000000e+00 1.2163e-04 1.16 - GE2 -5.00041910e+03 -3.86796808e-06 5.5162e-05 1.01 - GE3 -5.00041910e+03 -1.01769808e-06 2.9718e-05 1.01 - GE4 -5.00041910e+03 -3.02197671e-07 7.7929e-06 1.01 - GE5 -5.00041910e+03 -1.29984395e-08 7.5123e-07 1.01 - GE6 -5.00041910e+03 -3.71229307e-11 6.3374e-07 1.02 - GE7 -5.00041910e+03 -1.97215570e-10 5.0048e-08 1.03 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -1.0383811367 -0.0000000000 0.0000000000 - 0.0000000000 -0.9871651538 0.0000000000 - -0.0000000000 0.0000000000 -0.9871651538 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -1.004237 kbar - ETOT DIFF (eV) : -0.000078 - LARGEST GRAD (eV/Angstrom) : 0.013710 - DONE(231.742228 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 21 (CELL_CHANGE# 21 IONS_CHANGE# 1) - ================================================================ - DONE(231.803523 SEC) : LOCAL POTENTIAL - DONE(231.850419 SEC) : SYMMETRY - DONE(231.850697 SEC) : INIT K-POINTS - DONE(232.106871 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -5.00041912e+03 0.00000000e+00 1.4544e-04 1.17 - GE2 -5.00041913e+03 -5.01594367e-06 7.4093e-05 1.02 - GE3 -5.00041913e+03 -2.08255001e-06 3.1308e-05 1.02 - GE4 -5.00041913e+03 -2.89896060e-07 8.3835e-06 1.02 - GE5 -5.00041913e+03 -1.39705963e-08 6.7124e-07 1.02 - GE6 -5.00041913e+03 -2.70688037e-11 8.0185e-08 1.03 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -0.6598717275 0.0000000000 0.0000000000 - 0.0000000000 -0.6496233563 0.0000000000 - 0.0000000000 0.0000000000 -0.6496233563 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.653039 kbar - ETOT DIFF (eV) : -0.000035 - LARGEST GRAD (eV/Angstrom) : 0.009934 - DONE(240.346498 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 22 (CELL_CHANGE# 22 IONS_CHANGE# 1) - ================================================================ - DONE(240.408511 SEC) : LOCAL POTENTIAL - DONE(240.455571 SEC) : SYMMETRY - DONE(240.455908 SEC) : INIT K-POINTS - DONE(240.712554 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -5.00041916e+03 0.00000000e+00 6.2293e-05 1.17 - GE2 -5.00041916e+03 -1.19301576e-06 1.7944e-05 1.02 - GE3 -5.00041916e+03 -3.63186006e-09 8.9359e-06 1.03 - GE4 -5.00041916e+03 -4.65892781e-08 5.6056e-06 1.02 - GE5 -5.00041916e+03 -1.58066345e-08 6.7735e-07 1.02 - GE6 -5.00041916e+03 -2.52899966e-10 3.8851e-07 1.02 - GE7 -5.00041916e+03 -6.41917344e-11 2.6578e-08 1.03 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 0.1677713722 -0.0000000000 -0.0000000000 - -0.0000000000 0.0854969839 -0.0000000000 - 0.0000000000 -0.0000000000 0.0854969839 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.112922 kbar - ETOT DIFF (eV) : -0.000027 - LARGEST GRAD (eV/Angstrom) : 0.001639 - - ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Geometry relaxation thresholds are reached within 21 steps. - ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - - TIME STATISTICS ------------------------------------------------------------------- - CLASS_NAME NAME TIME/s CALLS AVG/s PER/% ------------------------------------------------------------------- - total 249.99 225 1.11 100.00 - Driver atomic_world 249.99 1 249.99 100.00 - Charge atomic_rho 2.69 44 0.06 1.08 - Relax_Driver relax_driver 248.95 1 248.95 99.59 - ESolver_KS runner 206.45 22 9.38 82.58 - ESolver_KS_LCAO before_scf 7.91 22 0.36 3.16 - Potential cal_veff 2.87 196 0.01 1.15 - PotXC cal_veff 2.57 196 0.01 1.03 - XC_Functional v_xc 3.08 240 0.01 1.23 - HSolverLCAO solve 191.13 174 1.10 76.46 - HamiltLCAO updateHk 95.49 1044 0.09 38.20 - OperatorLCAO init 95.49 5220 0.02 38.20 - Veff contributeHR 92.40 174 0.53 36.96 - Gint cal_gint_vl 92.40 174 0.53 36.96 - Gint hr_gint_to_hR 7.55 174 0.04 3.02 - HSolverLCAO hamiltSolvePsiK 14.25 1044 0.01 5.70 - DiagoElpa elpa_solve 12.21 1044 0.01 4.88 - LCAO_domain dm2rho 80.16 174 0.46 32.07 - Gint cal_gint_rho 75.41 174 0.43 30.16 - Gint dm_2d_to_gint 4.41 196 0.02 1.76 - ESolver_KS_LCAO cal_force 42.45 22 1.93 16.98 - Force_Stress_LCAO getForceStress 42.45 22 1.93 16.98 - Stress stress_loc 5.54 22 0.25 2.22 - Stress stress_cc 7.38 22 0.34 2.95 - Nonlocal cal_force_stress 2.99 22 0.14 1.19 - Gint cal_gint_fvl 20.16 22 0.92 8.06 ------------------------------------------------------------------- - - - START Time : Fri Jun 26 14:52:39 2026 - FINISH Time : Fri Jun 26 14:56:49 2026 - TOTAL Time : 250 - SEE INFORMATION IN : OUT.CaOMgO/ diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/18/str.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/18/str.out deleted file mode 100644 index fc294dd7d10..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/18/str.out +++ /dev/null @@ -1,14 +0,0 @@ -4.194000 0.000000 0.000000 -0.000000 4.194000 0.000000 -0.000000 0.000000 4.194000 --1.000000 -0.500000 0.500000 --1.000000 0.500000 -0.500000 -1.000000 -0.500000 -0.500000 --1.000000 -0.500000 -0.500000 Mg --0.500000 -0.500000 -0.500000 O --0.500000 -0.000000 -0.500000 Ca --1.000000 -0.500000 0.000000 O --0.500000 -0.500000 -0.000000 Ca --1.000000 0.000000 -0.500000 O -0.000000 -0.500000 -0.500000 Ca -0.500000 -0.500000 -0.500000 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/18/str_relax.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/18/str_relax.out deleted file mode 100644 index b41e2734db0..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/18/str_relax.out +++ /dev/null @@ -1,14 +0,0 @@ --4.67849407 -2.36729534 2.36729534 --4.67849407 2.36729534 -2.36729534 -4.67849407 -2.36729534 -2.36729534 -1 0 0 -0 1 0 -0 0 1 -0.25 0.75 0.5 Ca -0.75 0.25 0.5 Ca -0.5 0.5 0 Ca -0 0 0 Mg -0.7654605933999999 0.7654605933999999 0 O -0 0.5 0.5 O -0.5 0 0.5 O -0.2345394066 0.2345394066 0 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/19/INPUT b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/19/INPUT deleted file mode 100644 index b2e869024c5..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/19/INPUT +++ /dev/null @@ -1,9 +0,0 @@ -INPUT_PARAMETERS -suffix CaOMgO -calculation cell-relax -ecutwfc 100 -basis_type lcao -kspacing 0.5 -scf_nmax 100 -pseudo_dir /home/chenshengjun/ABACUS-pot/apns-pseudopotentials-v1 -orbital_dir /home/chenshengjun/ABACUS-pot/apns-orbitals-efficiency-v1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/19/KPT b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/19/KPT deleted file mode 100644 index dc57e654271..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/19/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -2 2 3 0 0 0 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/19/STRU b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/19/STRU deleted file mode 100644 index fd730cd1c6c..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/19/STRU +++ /dev/null @@ -1,40 +0,0 @@ -ATOMIC_SPECIES -Ca 40.078 Ca.upf -Mg 24.305 Mg.PD04.PBE.UPF -O 15.999 O.upf - -NUMERICAL_ORBITAL -Ca_gga_10au_100Ry_4s2p1d.orb -Mg_gga_9au_100Ry_2s1p.orb -O_gga_6au_100Ry_2s2p1d.orb - -LATTICE_CONSTANT -1.889726 - -LATTICE_VECTORS --4.194000000 -2.097000000 2.097000000 --4.194000000 2.097000000 -2.097000000 -4.194000000 -2.097000000 -2.097000000 - -ATOMIC_POSITIONS -Direct - -Ca -0.0 -2 -0.750000000 0.250000000 0.500000000 1 1 1 -0.500000000 0.500000000 1.000000000 1 1 1 - -Mg -0.0 -2 -1.000000000 1.000000000 1.000000000 1 1 1 -0.250000000 0.750000000 0.500000000 1 1 1 - -O -0.0 -4 -0.750000000 0.750000000 1.000000000 1 1 1 -1.000000000 0.500000000 0.500000000 1 1 1 -0.500000000 1.000000000 0.500000000 1 1 1 -0.250000000 0.250000000 1.000000000 1 1 1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/19/energy b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/19/energy deleted file mode 100644 index 11c64dc2eee..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/19/energy +++ /dev/null @@ -1 +0,0 @@ --3973.5314200611824162 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/19/log.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/19/log.out deleted file mode 100644 index f6a0bcdc8e0..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/19/log.out +++ /dev/null @@ -1,477 +0,0 @@ - - ABACUS v3.11.0-beta.4 - - Atomic-orbital Based Ab-initio Computation at UStc - - Website: http://abacus.ustc.edu.cn/ - Documentation: https://abacus.deepmodeling.com/ - Repository: https://github.com/abacusmodeling/abacus-develop - https://github.com/deepmodeling/abacus-develop - Commit: unknown - - Fri Jun 26 14:34:07 2026 - MAKE THE DIR : OUT.CaOMgO/ - RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz (x2) - WARNING: some of potential function is set to zero cause of less than 1e-30. - WARNING: some of potential function is set to zero cause of less than 1e-30. - WARNING: some of potential function is set to zero cause of less than 1e-30. - -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - Warning: the number of valence electrons in pseudopotential > 2 for Ca: [Ar] 4s2 - Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. - If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - - UNIFORM GRID DIM : 64 * 64 * 64 - UNIFORM GRID DIM(BIG): 16 * 16 * 16 - DONE(0.212931 SEC) : SYMMETRY - DONE(0.21303 SEC) : SETUP UNITCELL - DONE(0.351304 SEC) : INIT K-POINTS - ---------------------------------------------------------------- - Cell relaxation calculations - ---------------------------------------------------------------- - SPIN KPOINTS PROCESSES THREADS/PROC THREADS/TOTAL - 1 6 24 1 24 - ---------------------------------------------------------------- - Use Systematically Improvable Atomic bases - ---------------------------------------------------------------- - TOTAL NBASE 92 - ELEMENT ORBITALS NBASE NATOM - Ca 4s2p1d-10au 15 2 - Mg 2s1p-9au 5 2 - O 2s2p1d-6au 13 4 - ---------------------------------------------------------------- - Initial plane wave basis and FFT box - ---------------------------------------------------------------- - DONE(0.358259 SEC) : INIT PLANEWAVE - START CHARGE : ATOMIC - DONE(0.992051 SEC) : CHARGE - DONE(1.02384 SEC) : POTENTIALS - - ================================================================ - RELAX STEP: 1 (CELL_CHANGE# 1 IONS_CHANGE# 1) - ================================================================ - DONE(1.25926 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.95994392e+03 0.00000000e+00 1.5538e-01 1.54 - GE2 -3.96530623e+03 -5.36230666e+00 1.3434e-01 1.43 - GE3 -3.96972029e+03 -4.41406140e+00 1.9132e-02 1.44 - GE4 -3.96969990e+03 2.03887936e-02 6.6776e-03 1.43 - GE5 -3.96970921e+03 -9.30675015e-03 8.3524e-04 1.43 - GE6 -3.96970933e+03 -1.21821664e-04 9.0026e-05 1.43 - GE7 -3.96970933e+03 -3.85721171e-07 4.0483e-05 1.43 - GE8 -3.96970933e+03 -3.14661695e-07 2.0440e-06 1.43 - GE9 -3.96970933e+03 -8.63108140e-10 2.7285e-07 1.47 - GE10 -3.96970933e+03 -1.16009159e-11 1.3928e-08 1.46 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 597.6408674902 0.0000000000 0.0000000000 - 0.0000000000 619.1628797529 -0.0000000000 - -0.0000000000 -0.0000000000 619.1628797529 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 611.988876 kbar - ETOT DIFF (eV) : 0.000000 - LARGEST GRAD (eV/Angstrom) : 2.222861 - DONE(17.665970 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 2 (CELL_CHANGE# 2 IONS_CHANGE# 1) - ================================================================ - DONE(17.727418 SEC) : LOCAL POTENTIAL - DONE(17.774690 SEC) : SYMMETRY - DONE(17.775012 SEC) : INIT K-POINTS - DONE(18.069942 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97255581e+03 0.00000000e+00 8.3976e-03 1.26 - GE2 -3.97256749e+03 -1.16849729e-02 1.5964e-03 1.16 - GE3 -3.97256757e+03 -7.19838058e-05 3.8886e-04 1.16 - GE4 -3.97256757e+03 -4.70277927e-08 1.1486e-04 1.15 - GE5 -3.97256757e+03 -4.46067589e-06 3.4352e-05 1.15 - GE6 -3.97256757e+03 -1.92084871e-07 3.6988e-06 1.15 - GE7 -3.97256757e+03 -2.08043091e-10 3.2490e-07 1.16 - GE8 -3.97256757e+03 -8.50733829e-12 1.6514e-08 1.17 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 201.9792786686 0.0000000000 0.0000000000 - 0.0000000000 236.9163455828 -0.0000000000 - -0.0000000000 -0.0000000000 236.9163455828 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 225.270657 kbar - ETOT DIFF (eV) : -2.858239 - LARGEST GRAD (eV/Angstrom) : 1.191070 - DONE(29.447100 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 3 (CELL_CHANGE# 3 IONS_CHANGE# 1) - ================================================================ - DONE(29.508249 SEC) : LOCAL POTENTIAL - DONE(29.555313 SEC) : SYMMETRY - DONE(29.555586 SEC) : INIT K-POINTS - DONE(29.825226 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97335011e+03 0.00000000e+00 3.3524e-03 1.09 - GE2 -3.97335131e+03 -1.20227583e-03 1.7647e-03 0.96 - GE3 -3.97335244e+03 -1.12709683e-03 7.4240e-04 0.96 - GE4 -3.97335258e+03 -1.38354396e-04 7.3412e-05 0.96 - GE5 -3.97335258e+03 -1.08985964e-07 7.7346e-06 0.97 - GE6 -3.97335258e+03 -2.71074734e-09 1.3374e-06 0.97 - GE7 -3.97335258e+03 -6.96054951e-11 1.1184e-07 0.97 - GE8 -3.97335258e+03 7.73394390e-12 6.7185e-09 0.98 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 24.5027967499 0.0000000000 0.0000000000 - 0.0000000000 60.0683473573 0.0000000000 - -0.0000000000 0.0000000000 60.0683473573 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 48.213164 kbar - ETOT DIFF (eV) : -0.785006 - LARGEST GRAD (eV/Angstrom) : 0.704384 - DONE(39.544482 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 4 (CELL_CHANGE# 4 IONS_CHANGE# 1) - ================================================================ - DONE(39.605739 SEC) : LOCAL POTENTIAL - DONE(39.653226 SEC) : SYMMETRY - DONE(39.653507 SEC) : INIT K-POINTS - DONE(39.914322 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97341954e+03 0.00000000e+00 3.8572e-03 1.04 - GE2 -3.97342163e+03 -2.09662233e-03 1.0866e-03 0.92 - GE3 -3.97342186e+03 -2.25389697e-04 8.0172e-04 0.95 - GE4 -3.97342205e+03 -1.96050599e-04 2.1109e-04 0.92 - GE5 -3.97342206e+03 -9.17397564e-06 1.4063e-05 0.92 - GE6 -3.97342206e+03 -3.49728943e-09 2.1595e-06 0.92 - GE7 -3.97342206e+03 -4.02165083e-11 2.1597e-07 0.92 - GE8 -3.97342206e+03 -5.41376073e-12 1.0614e-08 0.93 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -21.8805420091 -0.0000000000 0.0000000000 - -0.0000000000 12.6532380238 0.0000000000 - 0.0000000000 0.0000000000 12.6532380238 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 1.141978 kbar - ETOT DIFF (eV) : -0.069487 - LARGEST GRAD (eV/Angstrom) : 0.573699 - DONE(49.260012 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 5 (CELL_CHANGE# 5 IONS_CHANGE# 1) - ================================================================ - DONE(49.321527 SEC) : LOCAL POTENTIAL - DONE(49.369091 SEC) : SYMMETRY - DONE(49.369424 SEC) : INIT K-POINTS - DONE(49.627334 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97328963e+03 0.00000000e+00 2.4456e-03 0.97 - GE2 -3.97329060e+03 -9.69742811e-04 1.6501e-03 0.84 - GE3 -3.97329121e+03 -6.13221228e-04 3.4585e-04 0.84 - GE4 -3.97329121e+03 -6.72791248e-08 7.0052e-05 0.84 - GE5 -3.97329122e+03 -5.93320334e-07 9.2216e-06 0.84 - GE6 -3.97329122e+03 -1.13998333e-09 1.3003e-06 0.84 - GE7 -3.97329122e+03 -1.00541271e-11 1.6090e-07 0.84 - GE8 -3.97329122e+03 -6.18715512e-12 8.0215e-09 0.85 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -94.3201090017 -0.0000000000 -0.0000000000 - 0.0000000000 -62.6445313192 -0.0000000000 - -0.0000000000 -0.0000000000 -62.6445313192 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -73.203057 kbar - ETOT DIFF (eV) : 0.130848 - LARGEST GRAD (eV/Angstrom) : 0.366425 - DONE(58.210878 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 6 (CELL_CHANGE# 6 IONS_CHANGE# 1) - ================================================================ - DONE(58.272308 SEC) : LOCAL POTENTIAL - DONE(58.319585 SEC) : SYMMETRY - DONE(58.319921 SEC) : INIT K-POINTS - DONE(58.575822 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97341282e+03 0.00000000e+00 5.0466e-03 0.99 - GE2 -3.97341720e+03 -4.38516782e-03 3.5803e-03 0.87 - GE3 -3.97342003e+03 -2.82300988e-03 7.1862e-04 0.88 - GE4 -3.97342003e+03 -3.72747171e-06 1.4085e-04 0.88 - GE5 -3.97342003e+03 -2.17094203e-06 2.0300e-05 0.87 - GE6 -3.97342003e+03 -9.46325376e-09 3.2780e-06 0.87 - GE7 -3.97342003e+03 -7.65660446e-11 3.6668e-07 0.88 - GE8 -3.97342003e+03 -8.50733829e-12 2.1235e-08 0.89 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -63.3660416263 0.0000000000 0.0000000000 - 0.0000000000 -33.5635112235 0.0000000000 - -0.0000000000 0.0000000000 -33.5635112235 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -43.497688 kbar - ETOT DIFF (eV) : -0.128816 - LARGEST GRAD (eV/Angstrom) : 0.369271 - DONE(67.495714 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 7 (CELL_CHANGE# 7 IONS_CHANGE# 1) - ================================================================ - DONE(67.557267 SEC) : LOCAL POTENTIAL - DONE(67.604575 SEC) : SYMMETRY - DONE(67.604898 SEC) : INIT K-POINTS - DONE(67.865486 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97349138e+03 0.00000000e+00 4.6888e-04 1.05 - GE2 -3.97349139e+03 -8.99722331e-06 1.1149e-04 0.93 - GE3 -3.97349139e+03 -4.58182039e-08 5.8686e-05 0.94 - GE4 -3.97349139e+03 -1.14653708e-06 2.2185e-05 0.97 - GE5 -3.97349139e+03 -1.23053235e-07 2.4842e-06 0.93 - GE6 -3.97349139e+03 -1.37664201e-10 1.8735e-07 0.93 - GE7 -3.97349139e+03 0.00000000e+00 4.6235e-08 0.93 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -13.2412056441 -0.0000000000 -0.0000000000 - 0.0000000000 10.3830504334 0.0000000000 - 0.0000000000 0.0000000000 10.3830504334 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 2.508298 kbar - ETOT DIFF (eV) : -0.071357 - LARGEST GRAD (eV/Angstrom) : 0.364982 - DONE(76.367548 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 8 (CELL_CHANGE# 8 IONS_CHANGE# 1) - ================================================================ - DONE(76.428715 SEC) : LOCAL POTENTIAL - DONE(76.475927 SEC) : SYMMETRY - DONE(76.476259 SEC) : INIT K-POINTS - DONE(76.737445 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97349159e+03 0.00000000e+00 1.7532e-03 1.06 - GE2 -3.97349170e+03 -1.04983493e-04 7.8414e-04 0.93 - GE3 -3.97349188e+03 -1.82500314e-04 3.9842e-04 0.93 - GE4 -3.97349191e+03 -3.47817383e-05 3.8778e-05 0.94 - GE5 -3.97349191e+03 -1.80835850e-07 8.6622e-06 0.93 - GE6 -3.97349191e+03 -8.33719153e-10 7.5303e-07 0.94 - GE7 -3.97349191e+03 -3.86697195e-12 1.4619e-07 0.94 - GE8 -3.97349191e+03 7.73394390e-13 9.0516e-09 0.95 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -7.5931926550 0.0000000000 0.0000000000 - -0.0000000000 15.1372650570 0.0000000000 - -0.0000000000 0.0000000000 15.1372650570 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 7.560446 kbar - ETOT DIFF (eV) : -0.000527 - LARGEST GRAD (eV/Angstrom) : 0.363885 - DONE(86.165983 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 9 (CELL_CHANGE# 9 IONS_CHANGE# 1) - ================================================================ - DONE(86.227435 SEC) : LOCAL POTENTIAL - DONE(86.274701 SEC) : SYMMETRY - DONE(86.275035 SEC) : INIT K-POINTS - DONE(86.535201 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97350650e+03 0.00000000e+00 1.4599e-03 1.07 - GE2 -3.97350679e+03 -2.86525780e-04 5.1385e-04 0.94 - GE3 -3.97350687e+03 -8.27154952e-05 2.9318e-04 0.93 - GE4 -3.97350689e+03 -2.04728624e-05 5.2674e-05 0.93 - GE5 -3.97350689e+03 -5.08442620e-07 6.0012e-06 0.93 - GE6 -3.97350689e+03 -7.10749445e-10 6.7871e-07 0.93 - GE7 -3.97350689e+03 -3.71229307e-11 5.3301e-08 0.95 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -4.5146601142 -0.0000000000 -0.0000000000 - -0.0000000000 12.2730707914 0.0000000000 - -0.0000000000 0.0000000000 12.2730707914 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 6.677160 kbar - ETOT DIFF (eV) : -0.014980 - LARGEST GRAD (eV/Angstrom) : 0.294783 - DONE(95.037260 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 10 (CELL_CHANGE# 10 IONS_CHANGE# 1) - ================================================================ - DONE(95.098482 SEC) : LOCAL POTENTIAL - DONE(95.145684 SEC) : SYMMETRY - DONE(95.145968 SEC) : INIT K-POINTS - DONE(95.406403 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97352813e+03 0.00000000e+00 3.1154e-03 1.06 - GE2 -3.97352941e+03 -1.28729682e-03 1.0792e-03 0.94 - GE3 -3.97352977e+03 -3.55015120e-04 6.5708e-04 0.93 - GE4 -3.97352988e+03 -1.05328705e-04 1.1044e-04 0.93 - GE5 -3.97352988e+03 -2.27708113e-06 1.3534e-05 0.93 - GE6 -3.97352988e+03 -3.90486828e-09 1.4653e-06 0.93 - GE7 -3.97352988e+03 -1.94895386e-10 1.4455e-07 0.93 - GE8 -3.97352988e+03 7.73394390e-13 1.1319e-08 0.94 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 7.8710572045 0.0000000000 0.0000000000 - 0.0000000000 4.1954757297 0.0000000000 - 0.0000000000 0.0000000000 4.1954757297 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 5.420670 kbar - ETOT DIFF (eV) : -0.022983 - LARGEST GRAD (eV/Angstrom) : 0.062427 - DONE(105.134819 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 11 (CELL_CHANGE# 11 IONS_CHANGE# 1) - ================================================================ - DONE(105.196087 SEC) : LOCAL POTENTIAL - DONE(105.243322 SEC) : SYMMETRY - DONE(105.243652 SEC) : INIT K-POINTS - DONE(105.503916 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97352732e+03 0.00000000e+00 4.4976e-03 1.05 - GE2 -3.97352991e+03 -2.58808694e-03 1.5670e-03 0.94 - GE3 -3.97353066e+03 -7.52767276e-04 9.7608e-04 0.93 - GE4 -3.97353089e+03 -2.29442188e-04 1.5221e-04 0.93 - GE5 -3.97353089e+03 -4.15325239e-06 2.0674e-05 0.93 - GE6 -3.97353089e+03 -1.05405921e-08 2.2302e-06 0.93 - GE7 -3.97353089e+03 -4.79504522e-10 2.3347e-07 0.93 - GE8 -3.97353089e+03 1.54678878e-12 1.7112e-08 0.94 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 0.0762050887 0.0000000000 0.0000000000 - 0.0000000000 -0.1860345650 0.0000000000 - -0.0000000000 0.0000000000 -0.1860345650 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.098621 kbar - ETOT DIFF (eV) : -0.001016 - LARGEST GRAD (eV/Angstrom) : 0.051014 - DONE(114.892009 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 12 (CELL_CHANGE# 12 IONS_CHANGE# 1) - ================================================================ - DONE(114.953373 SEC) : LOCAL POTENTIAL - DONE(115.000635 SEC) : SYMMETRY - DONE(115.000972 SEC) : INIT K-POINTS - DONE(115.262532 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97353089e+03 0.00000000e+00 2.9936e-04 1.06 - GE2 -3.97353089e+03 -6.47439844e-06 1.1520e-04 0.93 - GE3 -3.97353090e+03 -3.70503941e-06 7.0269e-05 0.93 - GE4 -3.97353090e+03 -1.26393138e-06 1.1512e-05 0.93 - GE5 -3.97353090e+03 -1.23070249e-08 1.8798e-06 0.92 - GE6 -3.97353090e+03 -2.86155924e-11 1.1747e-07 0.93 - GE7 -3.97353090e+03 7.73394390e-13 2.6497e-08 0.94 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -0.9936877148 0.0000000000 0.0000000000 - 0.0000000000 -0.7927044686 0.0000000000 - 0.0000000000 0.0000000000 -0.7927044686 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.859699 kbar - ETOT DIFF (eV) : -0.000006 - LARGEST GRAD (eV/Angstrom) : 0.049462 - DONE(123.712414 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 13 (CELL_CHANGE# 13 IONS_CHANGE# 1) - ================================================================ - DONE(123.773967 SEC) : LOCAL POTENTIAL - DONE(123.821289 SEC) : SYMMETRY - DONE(123.821606 SEC) : INIT K-POINTS - DONE(124.081665 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97353115e+03 0.00000000e+00 2.9302e-04 1.05 - GE2 -3.97353116e+03 -1.19938373e-05 8.6670e-05 0.93 - GE3 -3.97353116e+03 -1.07548533e-06 5.2855e-05 0.93 - GE4 -3.97353116e+03 -8.45741569e-07 1.5152e-05 0.93 - GE5 -3.97353116e+03 -5.10270151e-08 1.2135e-06 0.93 - GE6 -3.97353116e+03 -4.79504522e-11 1.4078e-07 0.93 - GE7 -3.97353116e+03 -2.32018317e-12 1.5850e-08 0.94 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -0.6497506908 0.0000000000 0.0000000000 - -0.0000000000 -0.3821226375 -0.0000000000 - 0.0000000000 -0.0000000000 -0.3821226375 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.471332 kbar - ETOT DIFF (eV) : -0.000263 - LARGEST GRAD (eV/Angstrom) : 0.031554 - DONE(132.533304 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 14 (CELL_CHANGE# 14 IONS_CHANGE# 1) - ================================================================ - DONE(132.594701 SEC) : LOCAL POTENTIAL - DONE(132.642126 SEC) : SYMMETRY - DONE(132.642466 SEC) : INIT K-POINTS - DONE(132.904289 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97353141e+03 0.00000000e+00 2.3599e-04 1.05 - GE2 -3.97353142e+03 -7.85525700e-06 7.3096e-05 0.92 - GE3 -3.97353142e+03 -9.79019850e-07 4.3453e-05 0.93 - GE4 -3.97353142e+03 -5.60816115e-07 1.1792e-05 0.93 - GE5 -3.97353142e+03 -2.74013632e-08 9.6573e-07 0.93 - GE6 -3.97353142e+03 -2.39752261e-11 1.0874e-07 0.93 - GE7 -3.97353142e+03 -7.73394390e-13 1.1071e-08 0.94 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -0.0134213151 0.0000000000 -0.0000000000 - 0.0000000000 0.3261524971 -0.0000000000 - 0.0000000000 -0.0000000000 0.3261524971 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.212961 kbar - ETOT DIFF (eV) : -0.000258 - LARGEST GRAD (eV/Angstrom) : 0.000625 - - ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Geometry relaxation thresholds are reached within 13 steps. - ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - - TIME STATISTICS ------------------------------------------------------------------- - CLASS_NAME NAME TIME/s CALLS AVG/s PER/% ------------------------------------------------------------------- - total 141.36 145 0.97 100.00 - Driver atomic_world 141.36 1 141.36 100.00 - Charge atomic_rho 1.69 28 0.06 1.20 - Relax_Driver relax_driver 140.33 1 140.33 99.27 - ESolver_KS runner 115.32 14 8.24 81.58 - ESolver_KS_LCAO before_scf 5.06 14 0.36 3.58 - Potential cal_veff 1.75 123 0.01 1.24 - PotXC cal_veff 1.56 123 0.01 1.10 - XC_Functional v_xc 1.88 151 0.01 1.33 - Symmetry_rho begin 1.62 123 0.01 1.15 - HSolverLCAO solve 105.62 109 0.97 74.71 - HamiltLCAO updateHk 52.45 654 0.08 37.10 - OperatorLCAO init 52.44 3270 0.02 37.10 - Veff contributeHR 50.90 109 0.47 36.01 - Gint cal_gint_vl 50.90 109 0.47 36.01 - Gint hr_gint_to_hR 3.34 109 0.03 2.37 - HSolverLCAO hamiltSolvePsiK 7.88 654 0.01 5.58 - DiagoElpa elpa_solve 6.67 654 0.01 4.72 - LCAO_domain dm2rho 44.62 109 0.41 31.56 - Gint cal_gint_rho 42.70 109 0.39 30.21 - Gint dm_2d_to_gint 2.08 123 0.02 1.47 - ESolver_KS_LCAO cal_force 24.98 14 1.78 17.67 - Force_Stress_LCAO getForceStress 24.97 14 1.78 17.67 - Stress stress_loc 3.41 14 0.24 2.41 - Stress stress_cc 4.84 14 0.35 3.42 - Nonlocal cal_force_stress 1.48 14 0.11 1.05 - Gint cal_gint_fvl 11.44 14 0.82 8.09 ------------------------------------------------------------------- - - - START Time : Fri Jun 26 14:34:07 2026 - FINISH Time : Fri Jun 26 14:36:28 2026 - TOTAL Time : 141 - SEE INFORMATION IN : OUT.CaOMgO/ diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/19/str.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/19/str.out deleted file mode 100644 index d7bd8799c5c..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/19/str.out +++ /dev/null @@ -1,14 +0,0 @@ -4.194000 0.000000 0.000000 -0.000000 4.194000 0.000000 -0.000000 0.000000 4.194000 --1.000000 -0.500000 0.500000 --1.000000 0.500000 -0.500000 -1.000000 -0.500000 -0.500000 --1.000000 -0.500000 -0.500000 Mg --0.500000 -0.500000 -0.500000 O --0.500000 -0.000000 -0.500000 Mg --1.000000 -0.500000 0.000000 O --0.500000 -0.500000 -0.000000 Ca --1.000000 0.000000 -0.500000 O -0.000000 -0.500000 -0.500000 Ca -0.500000 -0.500000 -0.500000 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/19/str_relax.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/19/str_relax.out deleted file mode 100644 index d9ba734be73..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/19/str_relax.out +++ /dev/null @@ -1,14 +0,0 @@ --4.4922529 -2.31395022 2.31395022 --4.4922529 2.31395022 -2.31395022 -4.4922529 -2.31395022 -2.31395022 -1 0 0 -0 1 0 -0 0 1 -0.75 0.25 0.5 Ca -0.5 0.5 0 Ca -0 0 0 Mg -0.25 0.75 0.5 Mg -0.7647934962 0.7647934962 0 O -0.0147934962 0.5147934962 0.5 O -0.4852065038 0.9852065038 0.5 O -0.2352065038 0.2352065038 0 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/2/INPUT b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/2/INPUT index b2e869024c5..d97a6af3930 100644 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/2/INPUT +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/2/INPUT @@ -5,5 +5,5 @@ ecutwfc 100 basis_type lcao kspacing 0.5 scf_nmax 100 -pseudo_dir /home/chenshengjun/ABACUS-pot/apns-pseudopotentials-v1 -orbital_dir /home/chenshengjun/ABACUS-pot/apns-orbitals-efficiency-v1 +pseudo_dir ../../../../../tests/PP_ORB/PP +orbital_dir ../../../../../tests/PP_ORB/ORB diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/2/log.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/2/log.out index 3e38aa0e2f0..487276e695e 100644 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/2/log.out +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/2/log.out @@ -9,7 +9,7 @@ https://github.com/deepmodeling/abacus-develop Commit: unknown - Fri Jun 26 14:19:33 2026 + Tue Jun 30 13:51:59 2026 MAKE THE DIR : OUT.CaOMgO/ RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz (x2) WARNING: some of potential function is set to zero cause of less than 1e-30. @@ -24,9 +24,9 @@ UNIFORM GRID DIM : 64 * 64 * 64 UNIFORM GRID DIM(BIG): 16 * 16 * 16 - DONE(0.207387 SEC) : SYMMETRY - DONE(0.207429 SEC) : SETUP UNITCELL - DONE(0.346 SEC) : INIT K-POINTS + DONE(0.221113 SEC) : SYMMETRY + DONE(0.221216 SEC) : SETUP UNITCELL + DONE(0.360299 SEC) : INIT K-POINTS ---------------------------------------------------------------- Cell relaxation calculations ---------------------------------------------------------------- @@ -43,26 +43,26 @@ ---------------------------------------------------------------- Initial plane wave basis and FFT box ---------------------------------------------------------------- - DONE(0.351037 SEC) : INIT PLANEWAVE + DONE(0.40107 SEC) : INIT PLANEWAVE START CHARGE : ATOMIC - DONE(0.97961 SEC) : CHARGE - DONE(1.00219 SEC) : POTENTIALS + DONE(1.06533 SEC) : CHARGE + DONE(1.088 SEC) : POTENTIALS ================================================================ RELAX STEP: 1 (CELL_CHANGE# 1 IONS_CHANGE# 1) ================================================================ - DONE(1.16707 SEC) : INIT SCF + DONE(1.2528 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -1.97991006e+03 0.00000000e+00 1.5477e-01 1.44 - GE2 -1.98279076e+03 -2.88069382e+00 1.3165e-01 1.38 - GE3 -1.98489200e+03 -2.10124336e+00 1.9032e-02 1.39 - GE4 -1.98488394e+03 8.06318782e-03 7.1435e-03 1.39 - GE5 -1.98489035e+03 -6.41602874e-03 9.1846e-04 1.39 - GE6 -1.98489041e+03 -5.66948765e-05 1.2663e-04 1.39 - GE7 -1.98489041e+03 -1.40500355e-06 6.3210e-05 1.38 - GE8 -1.98489041e+03 -3.81853039e-07 1.8052e-06 1.39 - GE9 -1.98489041e+03 -3.10904545e-10 1.2471e-07 1.39 - GE10 -1.98489041e+03 -2.32018317e-12 2.0635e-08 1.40 + GE1 -1.97991006e+03 0.00000000e+00 1.5477e-01 1.51 + GE2 -1.98279076e+03 -2.88069382e+00 1.3165e-01 1.42 + GE3 -1.98489200e+03 -2.10124336e+00 1.9032e-02 1.42 + GE4 -1.98488394e+03 8.06318782e-03 7.1435e-03 1.50 + GE5 -1.98489035e+03 -6.41602874e-03 9.1846e-04 1.42 + GE6 -1.98489041e+03 -5.66948765e-05 1.2663e-04 1.41 + GE7 -1.98489041e+03 -1.40500355e-06 6.3210e-05 1.49 + GE8 -1.98489041e+03 -3.81853039e-07 1.8052e-06 1.44 + GE9 -1.98489041e+03 -3.10904545e-10 1.2471e-07 1.41 + GE10 -1.98489041e+03 -2.32018317e-12 2.0635e-08 1.41 ---------------------------------------------------------------- Stress_x Stress_y Stress_z ---------------------------------------------------------------- @@ -73,25 +73,25 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 608.828200 kbar ETOT DIFF (eV) : 0.000000 LARGEST GRAD (eV/Angstrom) : 2.066704 - DONE(16.726378 SEC) : SETUP UNITCELL + DONE(17.638016 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 2 (CELL_CHANGE# 2 IONS_CHANGE# 1) ================================================================ - DONE(16.779944 SEC) : LOCAL POTENTIAL - DONE(16.827460 SEC) : SYMMETRY - DONE(16.827782 SEC) : INIT K-POINTS - DONE(17.021471 SEC) : INIT SCF + DONE(17.691376 SEC) : LOCAL POTENTIAL + DONE(17.738467 SEC) : SYMMETRY + DONE(17.738750 SEC) : INIT K-POINTS + DONE(17.939586 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s GE1 -1.98528818e+03 0.00000000e+00 4.8843e-02 0.70 - GE2 -1.98564632e+03 -3.58138439e-01 4.0154e-02 0.63 - GE3 -1.98582226e+03 -1.75944828e-01 5.5069e-03 0.63 - GE4 -1.98582176e+03 5.03875311e-04 2.5428e-03 0.63 + GE2 -1.98564632e+03 -3.58138439e-01 4.0154e-02 0.65 + GE3 -1.98582226e+03 -1.75944828e-01 5.5069e-03 0.64 + GE4 -1.98582176e+03 5.03875311e-04 2.5428e-03 0.64 GE5 -1.98582217e+03 -4.07507636e-04 3.7567e-04 0.63 - GE6 -1.98582217e+03 -9.00567033e-06 7.8431e-05 0.63 - GE7 -1.98582218e+03 -6.32879457e-07 1.3772e-05 0.63 - GE8 -1.98582218e+03 -2.04129715e-08 8.5382e-07 0.63 - GE9 -1.98582218e+03 -1.77880710e-11 8.4083e-08 0.64 + GE6 -1.98582217e+03 -9.00567033e-06 7.8431e-05 0.71 + GE7 -1.98582218e+03 -6.32879457e-07 1.3772e-05 0.64 + GE8 -1.98582218e+03 -2.04129715e-08 8.5382e-07 0.64 + GE9 -1.98582218e+03 -1.77880710e-11 8.4083e-08 0.65 ---------------------------------------------------------------- Stress_x Stress_y Stress_z ---------------------------------------------------------------- @@ -102,26 +102,26 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -180.348443 kbar ETOT DIFF (eV) : -0.931762 LARGEST GRAD (eV/Angstrom) : 0.612885 - DONE(24.144146 SEC) : SETUP UNITCELL + DONE(25.188220 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 3 (CELL_CHANGE# 3 IONS_CHANGE# 1) ================================================================ - DONE(24.197647 SEC) : LOCAL POTENTIAL - DONE(24.244936 SEC) : SYMMETRY - DONE(24.245221 SEC) : INIT K-POINTS - DONE(24.458468 SEC) : INIT SCF + DONE(25.241973 SEC) : LOCAL POTENTIAL + DONE(25.289078 SEC) : SYMMETRY + DONE(25.289358 SEC) : INIT K-POINTS + DONE(25.504665 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -1.98503455e+03 0.00000000e+00 7.6909e-02 0.96 - GE2 -1.98650612e+03 -1.47156990e+00 5.7379e-02 0.90 - GE3 -1.98677689e+03 -2.70776607e-01 1.1254e-02 0.90 + GE1 -1.98503455e+03 0.00000000e+00 7.6909e-02 1.04 + GE2 -1.98650612e+03 -1.47156990e+00 5.7379e-02 0.91 + GE3 -1.98677689e+03 -2.70776607e-01 1.1254e-02 0.91 GE4 -1.98679324e+03 -1.63435275e-02 2.2774e-03 0.90 - GE5 -1.98679351e+03 -2.73671794e-04 5.9399e-04 0.89 + GE5 -1.98679351e+03 -2.73671794e-04 5.9399e-04 0.91 GE6 -1.98679357e+03 -5.38402816e-05 1.0368e-04 0.90 - GE7 -1.98679357e+03 -1.06959593e-06 1.5690e-05 0.89 + GE7 -1.98679357e+03 -1.06959593e-06 1.5690e-05 0.91 GE8 -1.98679357e+03 -9.66704318e-09 9.6051e-07 0.90 - GE9 -1.98679357e+03 -4.06032055e-11 1.7294e-07 0.89 - GE10 -1.98679357e+03 -2.32018317e-12 9.6062e-09 0.90 + GE9 -1.98679357e+03 -4.06032055e-11 1.7294e-07 0.90 + GE10 -1.98679357e+03 -2.32018317e-12 9.6062e-09 0.91 ---------------------------------------------------------------- Stress_x Stress_y Stress_z ---------------------------------------------------------------- @@ -132,25 +132,25 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -11.058317 kbar ETOT DIFF (eV) : -0.971392 LARGEST GRAD (eV/Angstrom) : 0.028497 - DONE(35.092192 SEC) : SETUP UNITCELL + DONE(36.387751 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 4 (CELL_CHANGE# 4 IONS_CHANGE# 1) ================================================================ - DONE(35.145997 SEC) : LOCAL POTENTIAL - DONE(35.193481 SEC) : SYMMETRY - DONE(35.193759 SEC) : INIT K-POINTS - DONE(35.406239 SEC) : INIT SCF + DONE(36.441286 SEC) : LOCAL POTENTIAL + DONE(36.488501 SEC) : SYMMETRY + DONE(36.488797 SEC) : INIT K-POINTS + DONE(36.704728 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -1.98669609e+03 0.00000000e+00 2.1530e-02 0.97 - GE2 -1.98677114e+03 -7.50519652e-02 1.3145e-02 0.90 - GE3 -1.98679345e+03 -2.23134259e-02 2.1715e-03 0.90 - GE4 -1.98679355e+03 -9.37190877e-05 5.7782e-04 0.90 - GE5 -1.98679357e+03 -1.98237893e-05 6.5988e-05 0.90 - GE6 -1.98679357e+03 -7.88220361e-08 1.3791e-05 0.90 - GE7 -1.98679357e+03 -7.11638848e-09 9.3002e-07 0.90 - GE8 -1.98679357e+03 -1.54678878e-11 1.0975e-07 0.90 - GE9 -1.98679357e+03 7.73394390e-13 2.1355e-08 0.90 + GE1 -1.98669609e+03 0.00000000e+00 2.1530e-02 0.98 + GE2 -1.98677114e+03 -7.50519652e-02 1.3145e-02 0.91 + GE3 -1.98679345e+03 -2.23134259e-02 2.1715e-03 0.91 + GE4 -1.98679355e+03 -9.37190877e-05 5.7782e-04 0.91 + GE5 -1.98679357e+03 -1.98237893e-05 6.5988e-05 0.91 + GE6 -1.98679357e+03 -7.88220361e-08 1.3791e-05 0.91 + GE7 -1.98679357e+03 -7.11638848e-09 9.3002e-07 0.91 + GE8 -1.98679357e+03 -1.54678878e-11 1.0975e-07 0.91 + GE9 -1.98679357e+03 7.73394390e-13 2.1355e-08 0.91 ---------------------------------------------------------------- Stress_x Stress_y Stress_z ---------------------------------------------------------------- @@ -161,23 +161,23 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -11.058298 kbar ETOT DIFF (eV) : -0.000000 LARGEST GRAD (eV/Angstrom) : 0.028492 - DONE(45.181713 SEC) : SETUP UNITCELL + DONE(46.601926 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 5 (CELL_CHANGE# 5 IONS_CHANGE# 1) ================================================================ - DONE(45.235276 SEC) : LOCAL POTENTIAL - DONE(45.282806 SEC) : SYMMETRY - DONE(45.283218 SEC) : INIT K-POINTS - DONE(45.494084 SEC) : INIT SCF + DONE(46.658737 SEC) : LOCAL POTENTIAL + DONE(46.706665 SEC) : SYMMETRY + DONE(46.706966 SEC) : INIT K-POINTS + DONE(46.931811 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -1.98679494e+03 0.00000000e+00 7.2921e-04 0.99 - GE2 -1.98679502e+03 -8.56017428e-05 4.3157e-04 0.91 - GE3 -1.98679505e+03 -2.63540577e-05 8.6795e-05 0.91 - GE4 -1.98679505e+03 -3.26510870e-07 2.4891e-05 0.91 - GE5 -1.98679505e+03 -4.16055246e-08 2.9055e-06 0.91 - GE6 -1.98679505e+03 -1.95668781e-10 4.0002e-07 0.91 - GE7 -1.98679505e+03 -3.86697195e-13 4.6525e-08 0.92 + GE1 -1.98679494e+03 0.00000000e+00 7.2921e-04 1.00 + GE2 -1.98679502e+03 -8.56017428e-05 4.3157e-04 0.92 + GE3 -1.98679505e+03 -2.63540577e-05 8.6795e-05 0.92 + GE4 -1.98679505e+03 -3.26510870e-07 2.4891e-05 0.92 + GE5 -1.98679505e+03 -4.16055246e-08 2.9055e-06 0.93 + GE6 -1.98679505e+03 -1.95668781e-10 4.0002e-07 0.93 + GE7 -1.98679505e+03 -3.86697195e-13 4.6525e-08 0.94 ---------------------------------------------------------------- Stress_x Stress_y Stress_z ---------------------------------------------------------------- @@ -188,23 +188,23 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 3.185823 kbar ETOT DIFF (eV) : -0.001485 LARGEST GRAD (eV/Angstrom) : 0.003210 - DONE(53.580292 SEC) : SETUP UNITCELL + DONE(55.169575 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 6 (CELL_CHANGE# 6 IONS_CHANGE# 1) ================================================================ - DONE(53.634140 SEC) : LOCAL POTENTIAL - DONE(53.681701 SEC) : SYMMETRY - DONE(53.682038 SEC) : INIT K-POINTS - DONE(53.894267 SEC) : INIT SCF + DONE(55.222956 SEC) : LOCAL POTENTIAL + DONE(55.270119 SEC) : SYMMETRY + DONE(55.270427 SEC) : INIT K-POINTS + DONE(55.485685 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -1.98679500e+03 0.00000000e+00 8.7814e-04 0.98 - GE2 -1.98679512e+03 -1.23328237e-04 5.1816e-04 0.91 - GE3 -1.98679516e+03 -3.81821141e-05 1.0510e-04 0.91 + GE1 -1.98679500e+03 0.00000000e+00 8.7814e-04 0.99 + GE2 -1.98679512e+03 -1.23328237e-04 5.1816e-04 0.92 + GE3 -1.98679516e+03 -3.81821141e-05 1.0510e-04 0.93 GE4 -1.98679516e+03 -4.84175437e-07 3.0289e-05 0.93 - GE5 -1.98679516e+03 -6.20904218e-08 3.4607e-06 0.91 - GE6 -1.98679516e+03 -2.47486205e-10 4.8735e-07 0.91 - GE7 -1.98679516e+03 -3.86697195e-13 5.4584e-08 0.91 + GE5 -1.98679516e+03 -6.20904218e-08 3.4607e-06 0.93 + GE6 -1.98679516e+03 -2.47486205e-10 4.8735e-07 0.92 + GE7 -1.98679516e+03 -3.86697195e-13 5.4584e-08 0.94 ---------------------------------------------------------------- Stress_x Stress_y Stress_z ---------------------------------------------------------------- @@ -215,22 +215,22 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.183848 kbar ETOT DIFF (eV) : -0.000107 LARGEST GRAD (eV/Angstrom) : 0.003464 - DONE(61.983821 SEC) : SETUP UNITCELL + DONE(63.731934 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 7 (CELL_CHANGE# 7 IONS_CHANGE# 1) ================================================================ - DONE(62.037712 SEC) : LOCAL POTENTIAL - DONE(62.085303 SEC) : SYMMETRY - DONE(62.085589 SEC) : INIT K-POINTS - DONE(62.298512 SEC) : INIT SCF + DONE(63.785330 SEC) : LOCAL POTENTIAL + DONE(63.832628 SEC) : SYMMETRY + DONE(63.832933 SEC) : INIT K-POINTS + DONE(64.050626 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s GE1 -1.98679517e+03 0.00000000e+00 1.9168e-04 0.99 - GE2 -1.98679517e+03 -4.99605158e-06 9.2049e-05 0.91 - GE3 -1.98679517e+03 -1.48005297e-06 3.5882e-05 0.91 - GE4 -1.98679517e+03 -1.10064849e-07 8.0612e-06 0.91 - GE5 -1.98679517e+03 -1.98336991e-09 1.0896e-06 0.91 - GE6 -1.98679517e+03 -6.18715512e-12 8.8640e-08 0.92 + GE2 -1.98679517e+03 -4.99605158e-06 9.2049e-05 0.93 + GE3 -1.98679517e+03 -1.48005297e-06 3.5882e-05 0.92 + GE4 -1.98679517e+03 -1.10064849e-07 8.0612e-06 0.93 + GE5 -1.98679517e+03 -1.98336991e-09 1.0896e-06 0.93 + GE6 -1.98679517e+03 -6.18715512e-12 8.8640e-08 0.94 ---------------------------------------------------------------- Stress_x Stress_y Stress_z ---------------------------------------------------------------- @@ -250,34 +250,35 @@ -------------------------------------------------------------------- CLASS_NAME NAME TIME/s CALLS AVG/s PER/% -------------------------------------------------------------------- - total 69.45 75 0.93 100.00 - Driver atomic_world 69.45 1 69.45 100.00 - ESolver_KS_LCAO before_all_runners 0.97 1 0.97 1.40 - Charge atomic_rho 0.72 14 0.05 1.04 - Relax_Driver relax_driver 68.44 1 68.44 98.55 - ESolver_KS runner 57.81 7 8.26 83.25 - ESolver_KS_LCAO before_scf 2.02 7 0.29 2.91 - Potential cal_veff 0.84 65 0.01 1.21 - PotXC cal_veff 0.76 65 0.01 1.09 - XC_Functional v_xc 0.90 79 0.01 1.29 - HSolverLCAO solve 53.86 58 0.93 77.56 - HamiltLCAO updateHk 29.30 348 0.08 42.20 - OperatorLCAO init 29.30 1740 0.02 42.20 - Veff contributeHR 28.89 58 0.50 41.60 - Gint cal_gint_vl 28.89 58 0.50 41.60 - HSolverLCAO hamiltSolvePsiK 1.99 348 0.01 2.87 - DiagoElpa elpa_solve 1.49 348 0.00 2.15 - LCAO_domain dm2rho 22.39 58 0.39 32.23 - Gint cal_gint_rho 22.23 58 0.38 32.01 - ESolver_KS_LCAO cal_force 10.61 7 1.52 15.28 - Force_Stress_LCAO getForceStress 10.61 7 1.52 15.28 - Stress stress_loc 1.44 7 0.21 2.07 - Stress stress_cc 1.91 7 0.27 2.75 - Gint cal_gint_fvl 5.63 7 0.80 8.11 + total 71.35 75 0.95 100.00 + Driver atomic_world 71.35 1 71.35 100.00 + ESolver_KS_LCAO before_all_runners 1.05 1 1.05 1.47 + Charge atomic_rho 0.75 14 0.05 1.06 + Relax_Driver relax_driver 70.26 1 70.26 98.47 + ESolver_KS runner 59.02 7 8.43 82.72 + ESolver_KS_LCAO before_scf 2.06 7 0.29 2.89 + Potential cal_veff 0.84 65 0.01 1.17 + PotXC cal_veff 0.75 65 0.01 1.05 + XC_Functional v_xc 0.90 79 0.01 1.26 + HSolverLCAO solve 54.98 58 0.95 77.06 + HamiltLCAO updateHk 30.38 348 0.09 42.58 + OperatorLCAO init 30.38 1740 0.02 42.58 + Veff contributeHR 29.98 58 0.52 42.01 + Gint cal_gint_vl 29.98 58 0.52 42.01 + Gint hr_gint_to_hR 1.90 58 0.03 2.66 + HSolverLCAO hamiltSolvePsiK 2.02 348 0.01 2.83 + DiagoElpa elpa_solve 1.51 348 0.00 2.12 + LCAO_domain dm2rho 22.40 58 0.39 31.39 + Gint cal_gint_rho 21.98 58 0.38 30.80 + ESolver_KS_LCAO cal_force 11.23 7 1.60 15.73 + Force_Stress_LCAO getForceStress 11.22 7 1.60 15.73 + Stress stress_loc 1.44 7 0.21 2.01 + Stress stress_cc 1.91 7 0.27 2.67 + Gint cal_gint_fvl 5.65 7 0.81 7.92 -------------------------------------------------------------------- - START Time : Fri Jun 26 14:19:33 2026 - FINISH Time : Fri Jun 26 14:20:43 2026 - TOTAL Time : 70 + START Time : Tue Jun 30 13:51:59 2026 + FINISH Time : Tue Jun 30 13:53:11 2026 + TOTAL Time : 72 SEE INFORMATION IN : OUT.CaOMgO/ diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/20/INPUT b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/20/INPUT deleted file mode 100644 index b2e869024c5..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/20/INPUT +++ /dev/null @@ -1,9 +0,0 @@ -INPUT_PARAMETERS -suffix CaOMgO -calculation cell-relax -ecutwfc 100 -basis_type lcao -kspacing 0.5 -scf_nmax 100 -pseudo_dir /home/chenshengjun/ABACUS-pot/apns-pseudopotentials-v1 -orbital_dir /home/chenshengjun/ABACUS-pot/apns-orbitals-efficiency-v1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/20/KPT b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/20/KPT deleted file mode 100644 index dc57e654271..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/20/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -2 2 3 0 0 0 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/20/STRU b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/20/STRU deleted file mode 100644 index 97856703b2f..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/20/STRU +++ /dev/null @@ -1,40 +0,0 @@ -ATOMIC_SPECIES -Ca 40.078 Ca.upf -Mg 24.305 Mg.PD04.PBE.UPF -O 15.999 O.upf - -NUMERICAL_ORBITAL -Ca_gga_10au_100Ry_4s2p1d.orb -Mg_gga_9au_100Ry_2s1p.orb -O_gga_6au_100Ry_2s2p1d.orb - -LATTICE_CONSTANT -1.889726 - -LATTICE_VECTORS --4.194000000 -2.097000000 2.097000000 --4.194000000 2.097000000 -2.097000000 -4.194000000 -2.097000000 -2.097000000 - -ATOMIC_POSITIONS -Direct - -Ca -0.0 -1 -0.500000000 0.500000000 1.000000000 1 1 1 - -Mg -0.0 -3 -1.000000000 1.000000000 1.000000000 1 1 1 -0.250000000 0.750000000 0.500000000 1 1 1 -0.750000000 0.250000000 0.500000000 1 1 1 - -O -0.0 -4 -0.750000000 0.750000000 1.000000000 1 1 1 -1.000000000 0.500000000 0.500000000 1 1 1 -0.500000000 1.000000000 0.500000000 1 1 1 -0.250000000 0.250000000 1.000000000 1 1 1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/20/energy b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/20/energy deleted file mode 100644 index e0724881178..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/20/energy +++ /dev/null @@ -1 +0,0 @@ --2946.7264294647325187 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/20/log.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/20/log.out deleted file mode 100644 index 71dd7a5e04b..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/20/log.out +++ /dev/null @@ -1,344 +0,0 @@ - - ABACUS v3.11.0-beta.4 - - Atomic-orbital Based Ab-initio Computation at UStc - - Website: http://abacus.ustc.edu.cn/ - Documentation: https://abacus.deepmodeling.com/ - Repository: https://github.com/abacusmodeling/abacus-develop - https://github.com/deepmodeling/abacus-develop - Commit: unknown - - Fri Jun 26 14:57:02 2026 - MAKE THE DIR : OUT.CaOMgO/ - RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz (x2) - WARNING: some of potential function is set to zero cause of less than 1e-30. - WARNING: some of potential function is set to zero cause of less than 1e-30. - WARNING: some of potential function is set to zero cause of less than 1e-30. - -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - Warning: the number of valence electrons in pseudopotential > 2 for Ca: [Ar] 4s2 - Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. - If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - - UNIFORM GRID DIM : 64 * 64 * 64 - UNIFORM GRID DIM(BIG): 16 * 16 * 16 - DONE(0.217169 SEC) : SYMMETRY - DONE(0.217265 SEC) : SETUP UNITCELL - DONE(0.356045 SEC) : INIT K-POINTS - ---------------------------------------------------------------- - Cell relaxation calculations - ---------------------------------------------------------------- - SPIN KPOINTS PROCESSES THREADS/PROC THREADS/TOTAL - 1 6 24 1 24 - ---------------------------------------------------------------- - Use Systematically Improvable Atomic bases - ---------------------------------------------------------------- - TOTAL NBASE 82 - ELEMENT ORBITALS NBASE NATOM - Ca 4s2p1d-10au 15 1 - Mg 2s1p-9au 5 3 - O 2s2p1d-6au 13 4 - ---------------------------------------------------------------- - Initial plane wave basis and FFT box - ---------------------------------------------------------------- - DONE(0.362946 SEC) : INIT PLANEWAVE - START CHARGE : ATOMIC - DONE(1.00352 SEC) : CHARGE - DONE(1.03523 SEC) : POTENTIALS - - ================================================================ - RELAX STEP: 1 (CELL_CHANGE# 1 IONS_CHANGE# 1) - ================================================================ - DONE(1.26692 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.93596914e+03 0.00000000e+00 1.8614e-01 1.17 - GE2 -2.94185061e+03 -5.88146844e+00 1.4724e-01 1.11 - GE3 -2.94519551e+03 -3.34489377e+00 2.4153e-02 1.09 - GE4 -2.94518081e+03 1.46975766e-02 6.9436e-03 1.10 - GE5 -2.94519447e+03 -1.36666289e-02 2.5301e-03 1.10 - GE6 -2.94519600e+03 -1.52151572e-03 3.5330e-04 1.10 - GE7 -2.94519601e+03 -1.77067656e-05 6.5157e-05 1.10 - GE8 -2.94519601e+03 -1.03521546e-07 1.4383e-05 1.10 - GE9 -2.94519601e+03 -3.22667874e-08 1.0005e-06 1.10 - GE10 -2.94519601e+03 -3.48027476e-11 1.3840e-07 1.10 - GE11 -2.94519601e+03 7.73394390e-13 1.1678e-08 1.11 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 342.7980527818 -0.0000000000 -0.0000000000 - 0.0000000000 353.9776685986 -0.0000000000 - -0.0000000000 -0.0000000000 353.9776685986 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 350.251130 kbar - ETOT DIFF (eV) : 0.000000 - LARGEST GRAD (eV/Angstrom) : 2.324712 - DONE(14.997895 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 2 (CELL_CHANGE# 2 IONS_CHANGE# 1) - ================================================================ - DONE(15.059319 SEC) : LOCAL POTENTIAL - DONE(15.106432 SEC) : SYMMETRY - DONE(15.106747 SEC) : INIT K-POINTS - DONE(15.371772 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.94654124e+03 0.00000000e+00 1.6599e-02 0.83 - GE2 -2.94656868e+03 -2.74408744e-02 5.8445e-03 0.74 - GE3 -2.94657938e+03 -1.07077639e-02 3.3277e-03 0.74 - GE4 -2.94658268e+03 -3.29283564e-03 1.0866e-03 0.74 - GE5 -2.94658292e+03 -2.41537629e-04 5.6113e-04 0.74 - GE6 -2.94658299e+03 -7.10321077e-05 4.8577e-05 0.75 - GE7 -2.94658299e+03 -8.39972046e-08 5.7236e-06 0.73 - GE8 -2.94658299e+03 -6.42304041e-10 8.1257e-07 0.74 - GE9 -2.94658299e+03 -2.55220149e-11 4.7815e-08 0.75 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -89.2385392448 -0.0000000000 -0.0000000000 - -0.0000000000 -63.4107196213 -0.0000000000 - 0.0000000000 -0.0000000000 -63.4107196213 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -72.019993 kbar - ETOT DIFF (eV) : -1.386976 - LARGEST GRAD (eV/Angstrom) : 0.209016 - DONE(23.715016 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 3 (CELL_CHANGE# 3 IONS_CHANGE# 1) - ================================================================ - DONE(23.776460 SEC) : LOCAL POTENTIAL - DONE(23.823779 SEC) : SYMMETRY - DONE(23.824114 SEC) : INIT K-POINTS - DONE(24.105564 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.94662594e+03 0.00000000e+00 2.0679e-02 0.89 - GE2 -2.94667443e+03 -4.84965453e-02 6.8075e-03 0.80 - GE3 -2.94668813e+03 -1.36983552e-02 3.6776e-03 0.80 - GE4 -2.94669236e+03 -4.22520086e-03 1.1810e-03 0.80 - GE5 -2.94669267e+03 -3.12540423e-04 5.6723e-04 0.79 - GE6 -2.94669276e+03 -9.07692211e-05 5.1137e-05 0.80 - GE7 -2.94669276e+03 -5.08108514e-08 6.4139e-06 0.79 - GE8 -2.94669276e+03 -1.10634068e-09 9.7281e-07 0.80 - GE9 -2.94669276e+03 -3.40293532e-11 5.6008e-08 0.81 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -23.5169643962 0.0000000000 0.0000000000 - -0.0000000000 3.3287030315 0.0000000000 - -0.0000000000 0.0000000000 3.3287030315 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -5.619853 kbar - ETOT DIFF (eV) : -0.109770 - LARGEST GRAD (eV/Angstrom) : 0.512285 - DONE(33.053141 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 4 (CELL_CHANGE# 4 IONS_CHANGE# 1) - ================================================================ - DONE(33.114383 SEC) : LOCAL POTENTIAL - DONE(33.161381 SEC) : SYMMETRY - DONE(33.161659 SEC) : INIT K-POINTS - DONE(33.442127 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.94669010e+03 0.00000000e+00 4.2413e-03 0.89 - GE2 -2.94669194e+03 -1.84417248e-03 1.7763e-03 0.80 - GE3 -2.94669276e+03 -8.16432388e-04 6.9252e-04 0.80 - GE4 -2.94669284e+03 -7.67629014e-05 1.7842e-04 0.80 - GE5 -2.94669285e+03 -7.26374912e-06 1.1271e-04 0.80 - GE6 -2.94669285e+03 -3.44411277e-06 1.1375e-05 0.80 - GE7 -2.94669285e+03 -4.32327464e-09 1.2951e-06 0.80 - GE8 -2.94669285e+03 -3.78963251e-11 2.0952e-07 0.80 - GE9 -2.94669285e+03 3.48027476e-12 1.1731e-08 0.81 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -25.2585833015 0.0000000000 0.0000000000 - 0.0000000000 1.5781138558 -0.0000000000 - 0.0000000000 -0.0000000000 1.5781138558 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -7.367452 kbar - ETOT DIFF (eV) : -0.000090 - LARGEST GRAD (eV/Angstrom) : 0.504108 - DONE(42.385753 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 5 (CELL_CHANGE# 5 IONS_CHANGE# 1) - ================================================================ - DONE(42.446876 SEC) : LOCAL POTENTIAL - DONE(42.494062 SEC) : SYMMETRY - DONE(42.494339 SEC) : INIT K-POINTS - DONE(42.775263 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.94671487e+03 0.00000000e+00 2.2640e-03 0.89 - GE2 -2.94671551e+03 -6.36489082e-04 6.2429e-04 0.80 - GE3 -2.94671552e+03 -1.58604060e-05 3.4279e-04 0.80 - GE4 -2.94671556e+03 -4.33452196e-05 1.3473e-04 0.80 - GE5 -2.94671557e+03 -5.47725757e-06 3.7584e-05 0.80 - GE6 -2.94671557e+03 -4.23362663e-07 9.4270e-06 0.81 - GE7 -2.94671557e+03 -8.84067128e-09 6.2293e-07 0.80 - GE8 -2.94671557e+03 -2.74555009e-11 7.9248e-08 0.82 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -14.5141934993 -0.0000000000 -0.0000000000 - 0.0000000000 3.2657363549 0.0000000000 - -0.0000000000 0.0000000000 3.2657363549 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -2.660907 kbar - ETOT DIFF (eV) : -0.022722 - LARGEST GRAD (eV/Angstrom) : 0.289186 - DONE(50.965095 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 6 (CELL_CHANGE# 6 IONS_CHANGE# 1) - ================================================================ - DONE(51.026599 SEC) : LOCAL POTENTIAL - DONE(51.073600 SEC) : SYMMETRY - DONE(51.073922 SEC) : INIT K-POINTS - DONE(51.360191 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.94672582e+03 0.00000000e+00 6.3928e-04 0.91 - GE2 -2.94672587e+03 -5.13139053e-05 1.7631e-04 0.81 - GE3 -2.94672588e+03 -7.16374729e-07 1.0466e-04 0.81 - GE4 -2.94672588e+03 -2.61348797e-06 4.5918e-05 0.81 - GE5 -2.94672588e+03 -3.63337204e-07 3.6136e-06 0.81 - GE6 -2.94672588e+03 -6.53904957e-10 2.8582e-06 0.81 - GE7 -2.94672588e+03 -1.77378003e-09 1.6083e-07 0.81 - GE8 -2.94672588e+03 -2.32018317e-12 2.1564e-08 0.82 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 2.1471662842 0.0000000000 0.0000000000 - -0.0000000000 5.6068719803 -0.0000000000 - 0.0000000000 -0.0000000000 5.6068719803 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 4.453637 kbar - ETOT DIFF (eV) : -0.010308 - LARGEST GRAD (eV/Angstrom) : 0.016838 - DONE(59.605917 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 7 (CELL_CHANGE# 7 IONS_CHANGE# 1) - ================================================================ - DONE(59.667363 SEC) : LOCAL POTENTIAL - DONE(59.714408 SEC) : SYMMETRY - DONE(59.714725 SEC) : INIT K-POINTS - DONE(59.996451 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.94672523e+03 0.00000000e+00 2.7491e-03 0.89 - GE2 -2.94672624e+03 -1.01269983e-03 7.7973e-04 0.80 - GE3 -2.94672628e+03 -3.62651188e-05 4.5182e-04 0.81 - GE4 -2.94672635e+03 -6.70909518e-05 1.5454e-04 0.81 - GE5 -2.94672636e+03 -7.57744291e-06 4.7152e-05 0.80 - GE6 -2.94672636e+03 -6.39010541e-07 1.1057e-05 0.80 - GE7 -2.94672636e+03 -1.26229565e-08 7.3279e-07 0.80 - GE8 -2.94672636e+03 -4.02165083e-11 9.8374e-08 0.83 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -1.2230830313 -0.0000000000 -0.0000000000 - 0.0000000000 -0.6266021631 0.0000000000 - 0.0000000000 0.0000000000 -0.6266021631 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.825429 kbar - ETOT DIFF (eV) : -0.000478 - LARGEST GRAD (eV/Angstrom) : 0.029569 - DONE(68.199618 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 8 (CELL_CHANGE# 8 IONS_CHANGE# 1) - ================================================================ - DONE(68.261207 SEC) : LOCAL POTENTIAL - DONE(68.308522 SEC) : SYMMETRY - DONE(68.308839 SEC) : INIT K-POINTS - DONE(68.598027 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.94672635e+03 0.00000000e+00 3.5957e-04 0.89 - GE2 -2.94672636e+03 -7.35320339e-06 1.6851e-04 0.80 - GE3 -2.94672637e+03 -8.64447736e-06 6.9763e-05 0.80 - GE4 -2.94672637e+03 -8.21861470e-07 1.9760e-05 0.81 - GE5 -2.94672637e+03 -1.28182386e-07 8.2372e-06 0.81 - GE6 -2.94672637e+03 -1.24984400e-08 1.1762e-06 0.81 - GE7 -2.94672637e+03 -5.41376073e-12 9.1881e-08 0.82 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -0.7281350631 0.0000000000 0.0000000000 - -0.0000000000 0.2830887507 0.0000000000 - 0.0000000000 0.0000000000 0.2830887507 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.053986 kbar - ETOT DIFF (eV) : -0.000014 - LARGEST GRAD (eV/Angstrom) : 0.027692 - DONE(75.998865 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 9 (CELL_CHANGE# 9 IONS_CHANGE# 1) - ================================================================ - DONE(76.060453 SEC) : LOCAL POTENTIAL - DONE(76.107442 SEC) : SYMMETRY - DONE(76.107757 SEC) : INIT K-POINTS - DONE(76.388704 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.94672643e+03 0.00000000e+00 1.5468e-04 0.90 - GE2 -2.94672643e+03 -2.21219605e-06 4.7715e-05 0.81 - GE3 -2.94672643e+03 -1.07121697e-07 3.2403e-05 0.80 - GE4 -2.94672643e+03 -3.20445911e-07 9.8551e-06 0.80 - GE5 -2.94672643e+03 -1.95958804e-08 1.0600e-06 0.81 - GE6 -2.94672643e+03 -5.52976989e-11 6.3828e-07 0.81 - GE7 -2.94672643e+03 -7.26990727e-11 3.8135e-08 0.83 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -0.2310543284 -0.0000000000 -0.0000000000 - -0.0000000000 0.0961830747 -0.0000000000 - 0.0000000000 -0.0000000000 0.0961830747 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.012896 kbar - ETOT DIFF (eV) : -0.000060 - LARGEST GRAD (eV/Angstrom) : 0.010264 - - ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Geometry relaxation thresholds are reached within 8 steps. - ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - - TIME STATISTICS --------------------------------------------------------------------- - CLASS_NAME NAME TIME/s CALLS AVG/s PER/% --------------------------------------------------------------------- - total 83.82 95 0.88 100.00 - Driver atomic_world 83.82 1 83.82 100.00 - ESolver_KS_LCAO before_all_runners 1.00 1 1.00 1.19 - Charge atomic_rho 1.07 18 0.06 1.28 - Relax_Driver relax_driver 82.78 1 82.78 98.76 - ESolver_KS runner 68.65 9 7.63 81.91 - ESolver_KS_LCAO before_scf 3.34 9 0.37 3.98 - Potential cal_veff 1.19 85 0.01 1.42 - PotXC cal_veff 1.07 85 0.01 1.27 - XC_Functional v_xc 1.27 103 0.01 1.52 - Symmetry_rho begin 1.06 85 0.01 1.27 - HSolverLCAO solve 62.20 76 0.82 74.22 - HamiltLCAO updateHk 30.51 456 0.07 36.41 - OperatorLCAO init 30.51 2280 0.01 36.40 - Veff contributeHR 29.72 76 0.39 35.46 - Gint cal_gint_vl 29.72 76 0.39 35.46 - Gint hr_gint_to_hR 2.52 76 0.03 3.01 - HSolverLCAO hamiltSolvePsiK 4.76 456 0.01 5.68 - DiagoElpa elpa_solve 4.00 456 0.01 4.77 - LCAO_domain dm2rho 26.53 76 0.35 31.66 - Gint cal_gint_rho 25.06 76 0.33 29.89 - Gint dm_2d_to_gint 1.07 85 0.01 1.28 - ESolver_KS_LCAO cal_force 14.11 9 1.57 16.83 - Force_Stress_LCAO getForceStress 14.10 9 1.57 16.83 - Stress stress_loc 2.15 9 0.24 2.56 - Stress stress_cc 2.84 9 0.32 3.39 - Gint cal_gint_fvl 6.13 9 0.68 7.31 --------------------------------------------------------------------- - - - START Time : Fri Jun 26 14:57:02 2026 - FINISH Time : Fri Jun 26 14:58:26 2026 - TOTAL Time : 84 - SEE INFORMATION IN : OUT.CaOMgO/ diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/20/str.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/20/str.out deleted file mode 100644 index bb69c3bde87..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/20/str.out +++ /dev/null @@ -1,14 +0,0 @@ -4.194000 0.000000 0.000000 -0.000000 4.194000 0.000000 -0.000000 0.000000 4.194000 --1.000000 -0.500000 0.500000 --1.000000 0.500000 -0.500000 -1.000000 -0.500000 -0.500000 --1.000000 -0.500000 -0.500000 Mg --0.500000 -0.500000 -0.500000 O --0.500000 -0.000000 -0.500000 Mg --1.000000 -0.500000 0.000000 O --0.500000 -0.500000 -0.000000 Mg --1.000000 0.000000 -0.500000 O -0.000000 -0.500000 -0.500000 Ca -0.500000 -0.500000 -0.500000 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/20/str_relax.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/20/str_relax.out deleted file mode 100644 index c9e69d571cc..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/20/str_relax.out +++ /dev/null @@ -1,14 +0,0 @@ --4.38437213 -2.23584986 2.23584986 --4.38437213 2.23584986 -2.23584986 -4.38437213 -2.23584986 -2.23584986 -1 0 0 -0 1 0 -0 0 1 -0.5 0.5 0 Ca -0 0 0 Mg -0.25 0.75 0.5 Mg -0.75 0.25 0.5 Mg -0.7636463798000001 0.7636463798000001 0 O -0 0.5 0.5 O -0.5 0 0.5 O -0.2363536202 0.2363536202 0 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/22/INPUT b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/22/INPUT deleted file mode 100644 index b2e869024c5..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/22/INPUT +++ /dev/null @@ -1,9 +0,0 @@ -INPUT_PARAMETERS -suffix CaOMgO -calculation cell-relax -ecutwfc 100 -basis_type lcao -kspacing 0.5 -scf_nmax 100 -pseudo_dir /home/chenshengjun/ABACUS-pot/apns-pseudopotentials-v1 -orbital_dir /home/chenshengjun/ABACUS-pot/apns-orbitals-efficiency-v1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/22/KPT b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/22/KPT deleted file mode 100644 index 76cd36e5a4e..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/22/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -3 2 2 0 0 0 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/22/STRU b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/22/STRU deleted file mode 100644 index 9373e7eed3f..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/22/STRU +++ /dev/null @@ -1,40 +0,0 @@ -ATOMIC_SPECIES -Ca 40.078 Ca.upf -Mg 24.305 Mg.PD04.PBE.UPF -O 15.999 O.upf - -NUMERICAL_ORBITAL -Ca_gga_10au_100Ry_4s2p1d.orb -Mg_gga_9au_100Ry_2s1p.orb -O_gga_6au_100Ry_2s2p1d.orb - -LATTICE_CONSTANT -1.889726 - -LATTICE_VECTORS -0.000000000 -2.097000000 -2.097000000 --4.194000000 0.000000000 0.000000000 -0.000000000 4.194000000 -4.194000000 - -ATOMIC_POSITIONS -Direct - -Ca -0.0 -2 -0.500000000 0.500000000 0.750000000 1 1 1 -1.000000000 1.000000000 0.500000000 1 1 1 - -Mg -0.0 -2 -0.500000000 0.500000000 0.250000000 1 1 1 -1.000000000 1.000000000 1.000000000 1 1 1 - -O -0.0 -4 -0.500000000 1.000000000 0.250000000 1 1 1 -1.000000000 0.500000000 1.000000000 1 1 1 -0.500000000 1.000000000 0.750000000 1 1 1 -1.000000000 0.500000000 0.500000000 1 1 1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/22/energy b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/22/energy deleted file mode 100644 index ca450479946..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/22/energy +++ /dev/null @@ -1 +0,0 @@ --3973.5424925746056033 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/22/log.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/22/log.out deleted file mode 100644 index 45a50e11ac4..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/22/log.out +++ /dev/null @@ -1,470 +0,0 @@ - - ABACUS v3.11.0-beta.4 - - Atomic-orbital Based Ab-initio Computation at UStc - - Website: http://abacus.ustc.edu.cn/ - Documentation: https://abacus.deepmodeling.com/ - Repository: https://github.com/abacusmodeling/abacus-develop - https://github.com/deepmodeling/abacus-develop - Commit: unknown - - Fri Jun 26 14:58:32 2026 - MAKE THE DIR : OUT.CaOMgO/ - RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz (x2) - WARNING: some of potential function is set to zero cause of less than 1e-30. - WARNING: some of potential function is set to zero cause of less than 1e-30. - WARNING: some of potential function is set to zero cause of less than 1e-30. - -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - Warning: the number of valence electrons in pseudopotential > 2 for Ca: [Ar] 4s2 - Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. - If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - - UNIFORM GRID DIM : 36 * 54 * 72 - UNIFORM GRID DIM(BIG): 9 * 18 * 24 - DONE(0.203638 SEC) : SYMMETRY - DONE(0.203735 SEC) : SETUP UNITCELL - DONE(0.341612 SEC) : INIT K-POINTS - ---------------------------------------------------------------- - Cell relaxation calculations - ---------------------------------------------------------------- - SPIN KPOINTS PROCESSES THREADS/PROC THREADS/TOTAL - 1 8 24 1 24 - ---------------------------------------------------------------- - Use Systematically Improvable Atomic bases - ---------------------------------------------------------------- - TOTAL NBASE 92 - ELEMENT ORBITALS NBASE NATOM - Ca 4s2p1d-10au 15 2 - Mg 2s1p-9au 5 2 - O 2s2p1d-6au 13 4 - ---------------------------------------------------------------- - Initial plane wave basis and FFT box - ---------------------------------------------------------------- - DONE(0.346351 SEC) : INIT PLANEWAVE - START CHARGE : ATOMIC - DONE(0.996344 SEC) : CHARGE - DONE(1.03391 SEC) : POTENTIALS - - ================================================================ - RELAX STEP: 1 (CELL_CHANGE# 1 IONS_CHANGE# 1) - ================================================================ - DONE(1.25084 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.95965207e+03 0.00000000e+00 1.5548e-01 0.89 - GE2 -3.96513092e+03 -5.47884700e+00 1.3411e-01 0.75 - GE3 -3.96961438e+03 -4.48345843e+00 1.9815e-02 0.76 - GE4 -3.96959903e+03 1.53474772e-02 9.6100e-03 0.76 - GE5 -3.96962232e+03 -2.32876944e-02 3.5286e-03 0.75 - GE6 -3.96962579e+03 -3.46602036e-03 5.7055e-04 0.76 - GE7 -3.96962584e+03 -5.63196669e-05 1.2095e-04 0.75 - GE8 -3.96962584e+03 -2.55603134e-06 5.0828e-05 0.75 - GE9 -3.96962584e+03 -2.51760756e-07 1.0402e-05 0.75 - GE10 -3.96962584e+03 -2.35413518e-08 6.8400e-07 0.75 - GE11 -3.96962584e+03 -6.88321007e-11 4.5723e-08 0.77 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 640.2690057689 0.0000000000 0.0000000000 - -0.0000000000 603.5489564208 11.8680264029 - -0.0000000000 11.8680264029 603.5489564208 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 615.788973 kbar - ETOT DIFF (eV) : 0.000000 - LARGEST GRAD (eV/Angstrom) : 2.125335 - DONE(10.959549 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 2 (CELL_CHANGE# 2 IONS_CHANGE# 1) - ================================================================ - DONE(11.028789 SEC) : LOCAL POTENTIAL - DONE(11.076284 SEC) : SYMMETRY - DONE(11.076633 SEC) : INIT K-POINTS - DONE(11.357580 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97254877e+03 0.00000000e+00 1.0511e-02 0.75 - GE2 -3.97258980e+03 -4.10241261e-02 4.2167e-03 0.63 - GE3 -3.97259483e+03 -5.03570310e-03 1.6030e-03 0.63 - GE4 -3.97259622e+03 -1.38531963e-03 6.1227e-04 0.63 - GE5 -3.97259626e+03 -4.33356752e-05 1.9722e-04 0.63 - GE6 -3.97259627e+03 -7.90644643e-06 6.3682e-05 0.63 - GE7 -3.97259627e+03 -5.27164951e-07 1.1523e-05 0.63 - GE8 -3.97259627e+03 -1.17989048e-08 2.0444e-06 0.63 - GE9 -3.97259627e+03 -1.22196314e-10 1.9404e-07 0.63 - GE10 -3.97259627e+03 -6.96054951e-12 1.6886e-08 0.64 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 248.0346562892 0.0000000000 0.0000000000 - 0.0000000000 209.3655427496 -0.1174112648 - 0.0000000000 -0.1174112648 209.3655427496 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 222.255247 kbar - ETOT DIFF (eV) : -2.970424 - LARGEST GRAD (eV/Angstrom) : 0.973794 - DONE(19.356947 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 3 (CELL_CHANGE# 3 IONS_CHANGE# 1) - ================================================================ - DONE(19.426623 SEC) : LOCAL POTENTIAL - DONE(19.474017 SEC) : SYMMETRY - DONE(19.474372 SEC) : INIT K-POINTS - DONE(19.736561 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97337377e+03 0.00000000e+00 3.9380e-03 0.68 - GE2 -3.97337819e+03 -4.42343824e-03 1.5777e-03 0.55 - GE3 -3.97337901e+03 -8.15791716e-04 8.1234e-04 0.55 - GE4 -3.97337932e+03 -3.13916921e-04 1.8318e-04 0.55 - GE5 -3.97337932e+03 -3.03866501e-06 4.6197e-05 0.55 - GE6 -3.97337932e+03 -4.03114038e-07 2.1335e-05 0.56 - GE7 -3.97337932e+03 -8.73146799e-08 3.9133e-06 0.55 - GE8 -3.97337932e+03 -1.98994377e-09 9.4449e-07 0.56 - GE9 -3.97337932e+03 -4.25366915e-11 8.0083e-08 0.57 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 72.8905157463 0.0000000000 0.0000000000 - 0.0000000000 37.4396771509 -3.5270222023 - 0.0000000000 -3.5270222023 37.4396771509 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 49.256623 kbar - ETOT DIFF (eV) : -0.783056 - LARGEST GRAD (eV/Angstrom) : 0.436174 - DONE(26.370941 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 4 (CELL_CHANGE# 4 IONS_CHANGE# 1) - ================================================================ - DONE(26.440169 SEC) : LOCAL POTENTIAL - DONE(26.487254 SEC) : SYMMETRY - DONE(26.487608 SEC) : INIT K-POINTS - DONE(26.740823 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97344451e+03 0.00000000e+00 4.6620e-03 0.67 - GE2 -3.97345181e+03 -7.30234764e-03 2.1342e-03 0.53 - GE3 -3.97345349e+03 -1.67976221e-03 6.6266e-04 0.53 - GE4 -3.97345364e+03 -1.49777667e-04 2.9980e-04 0.53 - GE5 -3.97345365e+03 -8.51640325e-06 1.2363e-04 0.54 - GE6 -3.97345365e+03 -4.62186443e-06 3.7488e-05 0.53 - GE7 -3.97345365e+03 -1.05957352e-07 5.3390e-06 0.53 - GE8 -3.97345365e+03 -2.21113456e-09 1.2218e-06 0.53 - GE9 -3.97345365e+03 -5.25908185e-11 1.1638e-07 0.54 - GE10 -3.97345365e+03 3.09357756e-12 1.2483e-08 0.55 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 23.4462626356 0.0000000000 0.0000000000 - 0.0000000000 -10.2775248169 -4.3856820909 - -0.0000000000 -4.3856820909 -10.2775248169 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.963738 kbar - ETOT DIFF (eV) : -0.074330 - LARGEST GRAD (eV/Angstrom) : 0.332768 - DONE(33.708131 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 5 (CELL_CHANGE# 5 IONS_CHANGE# 1) - ================================================================ - DONE(33.777579 SEC) : LOCAL POTENTIAL - DONE(33.825320 SEC) : SYMMETRY - DONE(33.825677 SEC) : INIT K-POINTS - DONE(34.075097 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97331196e+03 0.00000000e+00 2.9383e-03 0.61 - GE2 -3.97331453e+03 -2.56884800e-03 1.9281e-03 0.49 - GE3 -3.97331545e+03 -9.22597875e-04 3.6195e-04 0.49 - GE4 -3.97331545e+03 1.21589199e-06 1.3319e-04 0.49 - GE5 -3.97331545e+03 -1.48335961e-06 5.3852e-05 0.49 - GE6 -3.97331545e+03 -1.53875399e-06 2.4592e-05 0.49 - GE7 -3.97331545e+03 -5.32242285e-08 3.0523e-06 0.49 - GE8 -3.97331545e+03 -7.60246686e-10 7.6109e-07 0.49 - GE9 -3.97331545e+03 -1.77880710e-11 7.3210e-08 0.50 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -54.8105738925 0.0000000000 0.0000000000 - 0.0000000000 -84.6259066666 -5.6240337305 - 0.0000000000 -5.6240337305 -84.6259066666 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -74.687462 kbar - ETOT DIFF (eV) : 0.138204 - LARGEST GRAD (eV/Angstrom) : 0.359385 - DONE(40.036042 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 6 (CELL_CHANGE# 6 IONS_CHANGE# 1) - ================================================================ - DONE(40.105532 SEC) : LOCAL POTENTIAL - DONE(40.152956 SEC) : SYMMETRY - DONE(40.153334 SEC) : INIT K-POINTS - DONE(40.403634 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97342968e+03 0.00000000e+00 6.8952e-03 0.63 - GE2 -3.97344559e+03 -1.59028035e-02 4.6000e-03 0.51 - GE3 -3.97345056e+03 -4.97609621e-03 9.8295e-04 0.52 - GE4 -3.97345055e+03 1.05905697e-05 3.6061e-04 0.52 - GE5 -3.97345056e+03 -1.10805150e-05 1.1891e-04 0.51 - GE6 -3.97345057e+03 -7.56484277e-06 6.1883e-05 0.51 - GE7 -3.97345057e+03 -3.58978740e-07 7.5069e-06 0.51 - GE8 -3.97345057e+03 -5.19024975e-09 1.8145e-06 0.52 - GE9 -3.97345057e+03 -1.13688975e-10 1.8100e-07 0.51 - GE10 -3.97345057e+03 7.73394390e-13 2.6272e-08 0.52 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -27.4599204859 0.0000000000 0.0000000000 - -0.0000000000 -52.8721482329 -5.4699134668 - -0.0000000000 -5.4699134668 -52.8721482329 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -44.401406 kbar - ETOT DIFF (eV) : -0.135120 - LARGEST GRAD (eV/Angstrom) : 0.259775 - DONE(47.104263 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 7 (CELL_CHANGE# 7 IONS_CHANGE# 1) - ================================================================ - DONE(47.173560 SEC) : LOCAL POTENTIAL - DONE(47.220746 SEC) : SYMMETRY - DONE(47.221085 SEC) : INIT K-POINTS - DONE(47.477004 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97352107e+03 0.00000000e+00 3.9529e-04 0.65 - GE2 -3.97352108e+03 -8.15233557e-06 1.0483e-04 0.53 - GE3 -3.97352108e+03 -2.18540914e-06 1.0649e-04 0.54 - GE4 -3.97352108e+03 -2.19011293e-06 1.4595e-05 0.53 - GE5 -3.97352108e+03 -3.89636094e-09 5.3423e-06 0.53 - GE6 -3.97352108e+03 -7.54755586e-09 2.6081e-06 0.53 - GE7 -3.97352108e+03 -1.16473195e-09 2.4168e-07 0.53 - GE8 -3.97352108e+03 -3.09357756e-12 6.4017e-08 0.55 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 11.3508063931 0.0000000000 0.0000000000 - 0.0000000000 -5.0163917979 -5.3171766063 - 0.0000000000 -5.3171766063 -5.0163917979 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.439341 kbar - ETOT DIFF (eV) : -0.070513 - LARGEST GRAD (eV/Angstrom) : 0.178855 - DONE(53.339743 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 8 (CELL_CHANGE# 8 IONS_CHANGE# 1) - ================================================================ - DONE(53.408828 SEC) : LOCAL POTENTIAL - DONE(53.455166 SEC) : SYMMETRY - DONE(53.455512 SEC) : INIT K-POINTS - DONE(53.707889 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97352094e+03 0.00000000e+00 1.7854e-03 0.65 - GE2 -3.97352131e+03 -3.73313447e-04 1.0016e-03 0.54 - GE3 -3.97352158e+03 -2.64552482e-04 3.3884e-04 0.54 - GE4 -3.97352158e+03 -9.05565558e-06 5.6439e-05 0.53 - GE5 -3.97352158e+03 -2.55604526e-07 3.1440e-05 0.53 - GE6 -3.97352158e+03 -1.63835868e-07 9.3531e-06 0.54 - GE7 -3.97352158e+03 -2.65885257e-08 1.4379e-06 0.53 - GE8 -3.97352158e+03 -2.11910063e-10 3.4227e-07 0.54 - GE9 -3.97352158e+03 -6.18715512e-12 5.2674e-08 0.57 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 15.3888413156 0.0000000000 0.0000000000 - 0.0000000000 0.1433580953 -5.3038238793 - 0.0000000000 -5.3038238793 0.1433580953 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 5.225186 kbar - ETOT DIFF (eV) : -0.000501 - LARGEST GRAD (eV/Angstrom) : 0.188165 - DONE(60.149298 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 9 (CELL_CHANGE# 9 IONS_CHANGE# 1) - ================================================================ - DONE(60.218672 SEC) : LOCAL POTENTIAL - DONE(60.265959 SEC) : SYMMETRY - DONE(60.266310 SEC) : INIT K-POINTS - DONE(60.520242 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97352993e+03 0.00000000e+00 1.0749e-03 0.65 - GE2 -3.97353023e+03 -3.01671654e-04 4.7372e-04 0.54 - GE3 -3.97353032e+03 -9.02526397e-05 1.4232e-04 0.54 - GE4 -3.97353032e+03 -4.81466005e-06 3.6061e-05 0.54 - GE5 -3.97353032e+03 -1.72234931e-07 1.9270e-05 0.54 - GE6 -3.97353032e+03 -1.85199341e-07 5.2129e-06 0.54 - GE7 -3.97353032e+03 -3.31322157e-09 8.4184e-07 0.53 - GE8 -3.97353032e+03 -6.80587063e-11 1.2181e-07 0.54 - GE9 -3.97353032e+03 0.00000000e+00 1.8007e-08 0.55 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 11.3177853950 0.0000000000 0.0000000000 - -0.0000000000 0.6642357150 -4.1419421451 - -0.0000000000 -4.1419421451 0.6642357150 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 4.215419 kbar - ETOT DIFF (eV) : -0.008739 - LARGEST GRAD (eV/Angstrom) : 0.150619 - DONE(66.959687 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 10 (CELL_CHANGE# 10 IONS_CHANGE# 1) - ================================================================ - DONE(67.029018 SEC) : LOCAL POTENTIAL - DONE(67.076722 SEC) : SYMMETRY - DONE(67.077071 SEC) : INIT K-POINTS - DONE(67.329878 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97354095e+03 0.00000000e+00 1.9085e-03 0.65 - GE2 -3.97354170e+03 -7.48199879e-04 7.6534e-04 0.53 - GE3 -3.97354196e+03 -2.63457400e-04 2.9696e-04 0.54 - GE4 -3.97354199e+03 -2.18940156e-05 5.6579e-05 0.53 - GE5 -3.97354199e+03 -5.37118537e-07 3.7110e-05 0.53 - GE6 -3.97354199e+03 -5.96634329e-07 7.6352e-06 0.54 - GE7 -3.97354199e+03 -9.01468501e-09 1.3112e-06 0.53 - GE8 -3.97354199e+03 -1.37664201e-10 1.5909e-07 0.53 - GE9 -3.97354199e+03 -3.09357756e-12 2.5673e-08 0.54 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 0.4887023615 0.0000000000 0.0000000000 - -0.0000000000 2.8054396550 -0.8538035183 - -0.0000000000 -0.8538035183 2.8054396550 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 2.033194 kbar - ETOT DIFF (eV) : -0.011664 - LARGEST GRAD (eV/Angstrom) : 0.041452 - DONE(73.734023 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 11 (CELL_CHANGE# 11 IONS_CHANGE# 1) - ================================================================ - DONE(73.803034 SEC) : LOCAL POTENTIAL - DONE(73.850177 SEC) : SYMMETRY - DONE(73.850536 SEC) : INIT K-POINTS - DONE(74.105311 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97354023e+03 0.00000000e+00 2.8511e-03 0.66 - GE2 -3.97354168e+03 -1.44350551e-03 1.1368e-03 0.53 - GE3 -3.97354228e+03 -6.05080005e-04 4.6918e-04 0.54 - GE4 -3.97354233e+03 -5.10592881e-05 8.5848e-05 0.54 - GE5 -3.97354233e+03 -1.41647260e-06 6.0140e-05 0.54 - GE6 -3.97354234e+03 -1.42511605e-06 1.1330e-05 0.54 - GE7 -3.97354234e+03 -1.93101111e-08 2.1163e-06 0.54 - GE8 -3.97354234e+03 -3.06264179e-10 2.9762e-07 0.53 - GE9 -3.97354234e+03 -8.50733829e-12 5.6991e-08 0.55 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -0.2397945510 0.0000000000 0.0000000000 - 0.0000000000 0.0933057247 -0.5725865276 - -0.0000000000 -0.5725865276 0.0933057247 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.017728 kbar - ETOT DIFF (eV) : -0.000349 - LARGEST GRAD (eV/Angstrom) : 0.022770 - DONE(80.539382 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 12 (CELL_CHANGE# 12 IONS_CHANGE# 1) - ================================================================ - DONE(80.608470 SEC) : LOCAL POTENTIAL - DONE(80.654872 SEC) : SYMMETRY - DONE(80.655215 SEC) : INIT K-POINTS - DONE(80.915106 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97354234e+03 0.00000000e+00 2.2033e-04 0.66 - GE2 -3.97354235e+03 -1.30223908e-05 8.4575e-05 0.53 - GE3 -3.97354236e+03 -2.19678423e-06 4.3600e-05 0.54 - GE4 -3.97354236e+03 -3.77544073e-07 9.2362e-06 0.53 - GE5 -3.97354236e+03 -1.39528082e-08 6.5156e-06 0.53 - GE6 -3.97354236e+03 -5.55915888e-09 1.5188e-06 0.53 - GE7 -3.97354236e+03 -1.58545850e-10 2.3238e-07 0.54 - GE8 -3.97354236e+03 -1.00541271e-11 6.5700e-08 0.55 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -0.4218118511 0.0000000000 0.0000000000 - 0.0000000000 -0.5802049674 -0.5020296630 - 0.0000000000 -0.5020296630 -0.5802049674 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.527407 kbar - ETOT DIFF (eV) : -0.000020 - LARGEST GRAD (eV/Angstrom) : 0.018145 - DONE(86.796998 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 13 (CELL_CHANGE# 13 IONS_CHANGE# 1) - ================================================================ - DONE(86.866514 SEC) : LOCAL POTENTIAL - DONE(86.914272 SEC) : SYMMETRY - DONE(86.914619 SEC) : INIT K-POINTS - DONE(87.173661 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97354249e+03 0.00000000e+00 1.4555e-04 0.66 - GE2 -3.97354249e+03 -2.40086058e-06 4.1960e-05 0.53 - GE3 -3.97354249e+03 -7.80590052e-07 2.8569e-05 0.53 - GE4 -3.97354249e+03 -2.18166824e-07 4.3420e-06 0.53 - GE5 -3.97354249e+03 -3.88785360e-09 2.7466e-06 0.53 - GE6 -3.97354249e+03 -2.59937855e-09 6.3692e-07 0.54 - GE7 -3.97354249e+03 -6.65119176e-11 1.5873e-07 0.53 - GE8 -3.97354249e+03 -1.54678878e-12 2.4571e-08 0.55 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -0.0725833327 0.0000000000 0.0000000000 - 0.0000000000 -0.1885658930 -0.3382602418 - 0.0000000000 -0.3382602418 -0.1885658930 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.149905 kbar - ETOT DIFF (eV) : -0.000137 - LARGEST GRAD (eV/Angstrom) : 0.011390 - - ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Geometry relaxation thresholds are reached within 12 steps. - ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - - TIME STATISTICS --------------------------------------------------------------------- - CLASS_NAME NAME TIME/s CALLS AVG/s PER/% --------------------------------------------------------------------- - total 93.07 135 0.69 100.00 - Driver atomic_world 93.07 1 93.07 100.00 - ESolver_KS_LCAO before_all_runners 1.01 1 1.01 1.08 - Charge atomic_rho 1.79 26 0.07 1.93 - Relax_Driver relax_driver 92.03 1 92.03 98.89 - ESolver_KS runner 74.11 13 5.70 79.63 - ESolver_KS_LCAO before_scf 4.69 13 0.36 5.04 - Charge set_rho_core 0.96 13 0.07 1.03 - Symmetry_rho begin 1.63 132 0.01 1.75 - Symmetry rhog_symmetry 1.23 132 0.01 1.32 - HSolverLCAO solve 65.76 119 0.55 70.66 - HamiltLCAO updateHk 30.62 952 0.03 32.90 - OperatorLCAO init 30.61 4760 0.01 32.89 - Veff contributeHR 29.09 119 0.24 31.26 - Gint cal_gint_vl 29.09 119 0.24 31.26 - Gint hr_gint_to_hR 3.62 119 0.03 3.89 - HSolverLCAO hamiltSolvePsiK 10.65 952 0.01 11.44 - DiagoElpa elpa_solve 9.39 952 0.01 10.09 - LCAO_domain dm2rho 23.56 119 0.20 25.32 - Gint cal_gint_rho 22.09 119 0.19 23.73 - Gint dm_2d_to_gint 2.66 132 0.02 2.86 - ESolver_KS_LCAO after_scf 1.00 13 0.08 1.08 - ESolver_KS_LCAO cal_force 17.90 13 1.38 19.23 - Force_Stress_LCAO getForceStress 17.89 13 1.38 19.23 - Forces cal_force_cc 1.18 13 0.09 1.27 - Forces cal_force_scc 1.23 13 0.09 1.33 - Stress stress_loc 3.66 13 0.28 3.93 - Stress stress_cc 4.70 13 0.36 5.05 - Nonlocal cal_force_stress 1.34 13 0.10 1.44 - Gint cal_gint_fvl 4.72 13 0.36 5.07 --------------------------------------------------------------------- - - - START Time : Fri Jun 26 14:58:32 2026 - FINISH Time : Fri Jun 26 15:00:06 2026 - TOTAL Time : 94 - SEE INFORMATION IN : OUT.CaOMgO/ diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/22/str.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/22/str.out deleted file mode 100644 index 50da8844a22..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/22/str.out +++ /dev/null @@ -1,14 +0,0 @@ -4.194000 0.000000 0.000000 -0.000000 4.194000 0.000000 -0.000000 0.000000 4.194000 -0.000000 -0.500000 -0.500000 --1.000000 0.000000 0.000000 -0.000000 1.000000 -1.000000 --0.500000 0.000000 -0.500000 Mg --1.000000 0.000000 -0.500000 O --1.000000 0.500000 -1.500000 Mg --0.500000 0.500000 -1.500000 O --0.500000 0.500000 -1.000000 Ca --1.000000 0.500000 -1.000000 O --1.000000 0.000000 -1.000000 Ca --0.500000 0.000000 -1.000000 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/22/str_relax.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/22/str_relax.out deleted file mode 100644 index a83a023807b..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/22/str_relax.out +++ /dev/null @@ -1,14 +0,0 @@ --0 -2.26055813 -2.26055813 --4.65196154 -0 -0 -0 4.55298467 -4.55298467 -1 0 0 -0 1 0 -0 0 1 -0.5 0.5 0.7586811393 Ca -0 0 0.4913188607 Ca -0.5 0.5 0.2427002951 Mg -0 0 0.0072997049 Mg -0.5 0 0.2299676899 O -0 0.5 0.0200323101 O -0.5 0 0.7686103701 O -0 0.5 0.4813896299 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/25/INPUT b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/25/INPUT deleted file mode 100644 index b2e869024c5..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/25/INPUT +++ /dev/null @@ -1,9 +0,0 @@ -INPUT_PARAMETERS -suffix CaOMgO -calculation cell-relax -ecutwfc 100 -basis_type lcao -kspacing 0.5 -scf_nmax 100 -pseudo_dir /home/chenshengjun/ABACUS-pot/apns-pseudopotentials-v1 -orbital_dir /home/chenshengjun/ABACUS-pot/apns-orbitals-efficiency-v1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/25/KPT b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/25/KPT deleted file mode 100644 index a50ead0ddd2..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/25/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -3 3 1 0 0 0 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/25/STRU b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/25/STRU deleted file mode 100644 index d09da528894..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/25/STRU +++ /dev/null @@ -1,40 +0,0 @@ -ATOMIC_SPECIES -Ca 40.078 Ca.upf -Mg 24.305 Mg.PD04.PBE.UPF -O 15.999 O.upf - -NUMERICAL_ORBITAL -Ca_gga_10au_100Ry_4s2p1d.orb -Mg_gga_9au_100Ry_2s1p.orb -O_gga_6au_100Ry_2s2p1d.orb - -LATTICE_CONSTANT -1.889726 - -LATTICE_VECTORS --2.097000000 -2.097000000 0.000000000 -2.097000000 -2.097000000 0.000000000 -0.000000000 0.000000000 8.388000000 - -ATOMIC_POSITIONS -Direct - -Ca -0.0 -2 -0.500000000 0.500000000 0.750000000 1 1 1 -1.000000000 1.000000000 0.500000000 1 1 1 - -Mg -0.0 -2 -0.500000000 0.500000000 0.250000000 1 1 1 -1.000000000 1.000000000 1.000000000 1 1 1 - -O -0.0 -4 -0.500000000 0.500000000 1.000000000 1 1 1 -0.500000000 0.500000000 0.500000000 1 1 1 -1.000000000 1.000000000 0.750000000 1 1 1 -1.000000000 1.000000000 0.250000000 1 1 1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/25/energy b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/25/energy deleted file mode 100644 index 11a51c85d23..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/25/energy +++ /dev/null @@ -1 +0,0 @@ --3973.4261686920558532 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/25/log.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/25/log.out deleted file mode 100644 index f710953cebd..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/25/log.out +++ /dev/null @@ -1,591 +0,0 @@ - - ABACUS v3.11.0-beta.4 - - Atomic-orbital Based Ab-initio Computation at UStc - - Website: http://abacus.ustc.edu.cn/ - Documentation: https://abacus.deepmodeling.com/ - Repository: https://github.com/abacusmodeling/abacus-develop - https://github.com/deepmodeling/abacus-develop - Commit: unknown - - Fri Jun 26 14:37:35 2026 - MAKE THE DIR : OUT.CaOMgO/ - RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz (x2) - WARNING: some of potential function is set to zero cause of less than 1e-30. - WARNING: some of potential function is set to zero cause of less than 1e-30. - WARNING: some of potential function is set to zero cause of less than 1e-30. - -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - Warning: the number of valence electrons in pseudopotential > 2 for Ca: [Ar] 4s2 - Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. - If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - - UNIFORM GRID DIM : 36 * 36 * 108 - UNIFORM GRID DIM(BIG): 9 * 9 * 36 - DONE(0.216947 SEC) : SYMMETRY - DONE(0.217045 SEC) : SETUP UNITCELL - DONE(0.376477 SEC) : INIT K-POINTS - ---------------------------------------------------------------- - Cell relaxation calculations - ---------------------------------------------------------------- - SPIN KPOINTS PROCESSES THREADS/PROC THREADS/TOTAL - 1 3 24 1 24 - ---------------------------------------------------------------- - Use Systematically Improvable Atomic bases - ---------------------------------------------------------------- - TOTAL NBASE 92 - ELEMENT ORBITALS NBASE NATOM - Ca 4s2p1d-10au 15 2 - Mg 2s1p-9au 5 2 - O 2s2p1d-6au 13 4 - ---------------------------------------------------------------- - Initial plane wave basis and FFT box - ---------------------------------------------------------------- - DONE(0.382137 SEC) : INIT PLANEWAVE - START CHARGE : ATOMIC - DONE(1.02985 SEC) : CHARGE - DONE(1.06145 SEC) : POTENTIALS - - ================================================================ - RELAX STEP: 1 (CELL_CHANGE# 1 IONS_CHANGE# 1) - ================================================================ - DONE(1.27186 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.95962808e+03 0.00000000e+00 1.5542e-01 0.88 - GE2 -3.96458455e+03 -4.95647774e+00 1.3716e-01 0.75 - GE3 -3.96946074e+03 -4.87618157e+00 2.1132e-02 0.76 - GE4 -3.96948036e+03 -1.96249365e-02 1.4353e-02 0.75 - GE5 -3.96950327e+03 -2.29085896e-02 4.4508e-03 0.75 - GE6 -3.96950767e+03 -4.39707326e-03 8.8644e-04 0.76 - GE7 -3.96950773e+03 -5.92787442e-05 2.9904e-04 0.75 - GE8 -3.96950774e+03 -1.14492006e-05 1.1369e-04 0.75 - GE9 -3.96950774e+03 -1.18569635e-06 2.1914e-05 0.75 - GE10 -3.96950774e+03 -1.10610866e-07 2.0240e-06 0.75 - GE11 -3.96950774e+03 -4.34647647e-10 2.3666e-07 0.76 - GE12 -3.96950774e+03 -6.96054951e-12 2.2543e-08 0.77 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 625.0700906417 0.0000000000 0.0000000000 - 0.0000000000 625.0700906417 0.0000000000 - 0.0000000000 0.0000000000 600.1291002320 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 616.756427 kbar - ETOT DIFF (eV) : 0.000000 - LARGEST GRAD (eV/Angstrom) : 2.218511 - DONE(11.730371 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 2 (CELL_CHANGE# 2 IONS_CHANGE# 1) - ================================================================ - DONE(11.795866 SEC) : LOCAL POTENTIAL - DONE(11.843127 SEC) : SYMMETRY - DONE(11.843422 SEC) : INIT K-POINTS - DONE(12.124606 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97233598e+03 0.00000000e+00 9.4708e-03 0.74 - GE2 -3.97236269e+03 -2.67054093e-02 5.4125e-03 0.62 - GE3 -3.97236791e+03 -5.22288250e-03 1.3107e-03 0.61 - GE4 -3.97236890e+03 -9.92560713e-04 8.5013e-04 0.61 - GE5 -3.97236894e+03 -3.71461372e-05 3.9240e-04 0.61 - GE6 -3.97236894e+03 -1.27597700e-06 1.5919e-04 0.62 - GE7 -3.97236894e+03 -3.47272565e-06 3.1054e-05 0.61 - GE8 -3.97236894e+03 -1.22230343e-07 5.5355e-06 0.61 - GE9 -3.97236894e+03 -4.31012694e-09 3.6466e-07 0.61 - GE10 -3.97236894e+03 -2.01082541e-11 5.5637e-08 0.63 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 242.5845918653 0.0000000000 0.0000000000 - 0.0000000000 242.5845918653 -0.0000000000 - 0.0000000000 -0.0000000000 209.2677509485 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 231.478978 kbar - ETOT DIFF (eV) : -2.861204 - LARGEST GRAD (eV/Angstrom) : 1.059146 - DONE(20.002506 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 3 (CELL_CHANGE# 3 IONS_CHANGE# 1) - ================================================================ - DONE(20.068097 SEC) : LOCAL POTENTIAL - DONE(20.115123 SEC) : SYMMETRY - DONE(20.115378 SEC) : INIT K-POINTS - DONE(20.376481 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97317969e+03 0.00000000e+00 3.4980e-03 0.65 - GE2 -3.97318191e+03 -2.21910632e-03 2.0891e-03 0.53 - GE3 -3.97318384e+03 -1.92443346e-03 6.3299e-04 0.53 - GE4 -3.97318401e+03 -1.72894836e-04 2.3670e-04 0.53 - GE5 -3.97318401e+03 -6.29139322e-07 9.8344e-05 0.53 - GE6 -3.97318401e+03 -1.62305011e-06 6.3993e-05 0.53 - GE7 -3.97318401e+03 -4.44171999e-07 6.7507e-06 0.53 - GE8 -3.97318401e+03 -5.49651393e-09 2.2281e-06 0.53 - GE9 -3.97318401e+03 -6.46557710e-10 1.4605e-07 0.54 - GE10 -3.97318401e+03 6.96054951e-12 1.5595e-08 0.55 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 61.1103142303 0.0000000000 0.0000000000 - 0.0000000000 61.1103142303 0.0000000000 - 0.0000000000 0.0000000000 26.3799663097 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 49.533532 kbar - ETOT DIFF (eV) : -0.815071 - LARGEST GRAD (eV/Angstrom) : 0.587188 - DONE(27.352692 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 4 (CELL_CHANGE# 4 IONS_CHANGE# 1) - ================================================================ - DONE(27.418263 SEC) : LOCAL POTENTIAL - DONE(27.465534 SEC) : SYMMETRY - DONE(27.465828 SEC) : INIT K-POINTS - DONE(27.719412 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97324617e+03 0.00000000e+00 4.5672e-03 0.63 - GE2 -3.97325186e+03 -5.69385027e-03 2.8331e-03 0.50 - GE3 -3.97325325e+03 -1.38711388e-03 6.6579e-04 0.51 - GE4 -3.97325340e+03 -1.49758679e-04 5.0573e-04 0.51 - GE5 -3.97325341e+03 -4.93837531e-06 2.4453e-04 0.50 - GE6 -3.97325341e+03 4.40133334e-07 1.2974e-04 0.50 - GE7 -3.97325341e+03 -2.05542784e-06 1.1138e-05 0.50 - GE8 -3.97325341e+03 -1.38615477e-08 3.4347e-06 0.50 - GE9 -3.97325341e+03 -1.98375661e-09 2.5957e-07 0.51 - GE10 -3.97325341e+03 1.54678878e-12 4.0346e-08 0.52 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 12.8221559519 0.0000000000 0.0000000000 - 0.0000000000 12.8221559519 0.0000000000 - -0.0000000000 0.0000000000 -21.5378389672 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 1.368824 kbar - ETOT DIFF (eV) : -0.069393 - LARGEST GRAD (eV/Angstrom) : 0.616836 - DONE(34.398353 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 5 (CELL_CHANGE# 5 IONS_CHANGE# 1) - ================================================================ - DONE(34.463650 SEC) : LOCAL POTENTIAL - DONE(34.511023 SEC) : SYMMETRY - DONE(34.511270 SEC) : INIT K-POINTS - DONE(34.762435 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97311492e+03 0.00000000e+00 2.5460e-03 0.58 - GE2 -3.97311671e+03 -1.79942103e-03 1.7646e-03 0.46 - GE3 -3.97311738e+03 -6.68941504e-04 4.3213e-04 0.46 - GE4 -3.97311738e+03 -1.12965852e-06 1.9909e-04 0.47 - GE5 -3.97311739e+03 -8.70641774e-07 8.3259e-05 0.47 - GE6 -3.97311739e+03 -5.36652180e-07 2.8647e-05 0.47 - GE7 -3.97311739e+03 -1.21277521e-07 8.2654e-06 0.47 - GE8 -3.97311739e+03 -2.53039177e-08 1.8276e-06 0.46 - GE9 -3.97311739e+03 -6.07887991e-10 1.9626e-07 0.46 - GE10 -3.97311739e+03 -1.00541271e-11 2.4070e-08 0.49 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -63.1397066541 0.0000000000 0.0000000000 - 0.0000000000 -63.1397066541 -0.0000000000 - 0.0000000000 -0.0000000000 -95.6191684519 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -73.966194 kbar - ETOT DIFF (eV) : 0.136021 - LARGEST GRAD (eV/Angstrom) : 0.677987 - DONE(40.998543 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 6 (CELL_CHANGE# 6 IONS_CHANGE# 1) - ================================================================ - DONE(41.063977 SEC) : LOCAL POTENTIAL - DONE(41.111308 SEC) : SYMMETRY - DONE(41.111560 SEC) : INIT K-POINTS - DONE(41.360681 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97324930e+03 0.00000000e+00 6.0231e-03 0.62 - GE2 -3.97326211e+03 -1.28117683e-02 4.5030e-03 0.48 - GE3 -3.97326578e+03 -3.66227331e-03 1.3353e-03 0.48 - GE4 -3.97326577e+03 7.87939851e-06 6.1785e-04 0.48 - GE5 -3.97326577e+03 -6.09003303e-06 2.4063e-04 0.48 - GE6 -3.97326578e+03 -6.16685043e-06 1.4418e-04 0.49 - GE7 -3.97326578e+03 -2.84318726e-06 1.4130e-05 0.49 - GE8 -3.97326578e+03 -3.42528642e-08 3.7981e-06 0.48 - GE9 -3.97326578e+03 -2.39597582e-09 4.7770e-07 0.48 - GE10 -3.97326578e+03 -9.28073268e-12 5.7711e-08 0.50 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -33.9775538250 0.0000000000 -0.0000000000 - 0.0000000000 -33.9775538250 0.0000000000 - -0.0000000000 0.0000000000 -61.9525834160 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -43.302564 kbar - ETOT DIFF (eV) : -0.148398 - LARGEST GRAD (eV/Angstrom) : 0.564923 - DONE(47.816287 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 7 (CELL_CHANGE# 7 IONS_CHANGE# 1) - ================================================================ - DONE(47.882023 SEC) : LOCAL POTENTIAL - DONE(47.929372 SEC) : SYMMETRY - DONE(47.929667 SEC) : INIT K-POINTS - DONE(48.181890 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97334968e+03 0.00000000e+00 6.0893e-04 0.62 - GE2 -3.97334972e+03 -4.43578667e-05 3.1765e-04 0.51 - GE3 -3.97334973e+03 -1.69020858e-06 1.2540e-04 0.50 - GE4 -3.97334973e+03 -7.93977895e-06 8.4254e-05 0.50 - GE5 -3.97334973e+03 -3.96442738e-07 2.6184e-05 0.51 - GE6 -3.97334973e+03 -1.64654892e-07 6.8801e-06 0.51 - GE7 -3.97334973e+03 -7.78653472e-09 1.0786e-06 0.51 - GE8 -3.97334973e+03 -1.34570624e-10 2.3021e-07 0.51 - GE9 -3.97334973e+03 -4.64036634e-12 3.2270e-08 0.52 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 12.3120244481 0.0000000000 -0.0000000000 - 0.0000000000 12.3120244481 0.0000000000 - 0.0000000000 0.0000000000 -3.9809646456 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 6.881028 kbar - ETOT DIFF (eV) : -0.083950 - LARGEST GRAD (eV/Angstrom) : 0.387059 - DONE(54.366100 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 8 (CELL_CHANGE# 8 IONS_CHANGE# 1) - ================================================================ - DONE(54.431720 SEC) : LOCAL POTENTIAL - DONE(54.479040 SEC) : SYMMETRY - DONE(54.479327 SEC) : INIT K-POINTS - DONE(54.730418 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97334880e+03 0.00000000e+00 2.1798e-03 0.63 - GE2 -3.97334973e+03 -9.34312945e-04 1.4483e-03 0.51 - GE3 -3.97335001e+03 -2.79546369e-04 4.9493e-04 0.51 - GE4 -3.97335003e+03 -1.93510817e-05 2.2370e-04 0.51 - GE5 -3.97335003e+03 -2.14389565e-06 5.9206e-05 0.51 - GE6 -3.97335003e+03 -1.88472114e-06 2.7474e-05 0.51 - GE7 -3.97335003e+03 -1.16897789e-07 3.1110e-06 0.51 - GE8 -3.97335003e+03 -1.23820442e-09 6.3254e-07 0.51 - GE9 -3.97335003e+03 -4.40834802e-11 1.1022e-07 0.51 - GE10 -3.97335003e+03 0.00000000e+00 1.9241e-08 0.53 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 15.9530410940 0.0000000000 0.0000000000 - 0.0000000000 15.9530410940 0.0000000000 - 0.0000000000 0.0000000000 0.7871777423 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 10.897753 kbar - ETOT DIFF (eV) : -0.000299 - LARGEST GRAD (eV/Angstrom) : 0.394294 - DONE(61.472294 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 9 (CELL_CHANGE# 9 IONS_CHANGE# 1) - ================================================================ - DONE(61.538071 SEC) : LOCAL POTENTIAL - DONE(61.585327 SEC) : SYMMETRY - DONE(61.585622 SEC) : INIT K-POINTS - DONE(61.838458 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97337264e+03 0.00000000e+00 1.7142e-03 0.63 - GE2 -3.97337314e+03 -4.97270038e-04 6.0460e-04 0.51 - GE3 -3.97337323e+03 -9.04770393e-05 2.7685e-04 0.51 - GE4 -3.97337326e+03 -2.55245238e-05 7.6760e-05 0.51 - GE5 -3.97337326e+03 -9.79789378e-07 2.3306e-05 0.51 - GE6 -3.97337326e+03 2.78197696e-08 9.6122e-06 0.51 - GE7 -3.97337326e+03 -7.24670544e-09 7.1598e-06 0.51 - GE8 -3.97337326e+03 -6.17091384e-09 1.0197e-06 0.51 - GE9 -3.97337326e+03 -1.91028414e-10 7.4435e-08 0.53 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 13.2419596172 0.0000000000 0.0000000000 - 0.0000000000 13.2419596172 -0.0000000000 - 0.0000000000 -0.0000000000 3.2665340757 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 9.916818 kbar - ETOT DIFF (eV) : -0.023226 - LARGEST GRAD (eV/Angstrom) : 0.348170 - DONE(68.032774 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 10 (CELL_CHANGE# 10 IONS_CHANGE# 1) - ================================================================ - DONE(68.098523 SEC) : LOCAL POTENTIAL - DONE(68.145826 SEC) : SYMMETRY - DONE(68.146113 SEC) : INIT K-POINTS - DONE(68.398599 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97340975e+03 0.00000000e+00 3.5484e-03 0.63 - GE2 -3.97341162e+03 -1.86262220e-03 1.2320e-03 0.51 - GE3 -3.97341205e+03 -4.34384710e-04 5.9827e-04 0.51 - GE4 -3.97341216e+03 -1.12643816e-04 1.3450e-04 0.50 - GE5 -3.97341217e+03 -3.57757086e-06 3.4591e-05 0.51 - GE6 -3.97341217e+03 3.16233232e-08 1.3451e-05 0.50 - GE7 -3.97341217e+03 -2.47664086e-08 1.1664e-05 0.51 - GE8 -3.97341217e+03 -1.67679638e-08 1.7552e-06 0.51 - GE9 -3.97341217e+03 -4.60943057e-10 9.7289e-08 0.53 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 5.7281583386 0.0000000000 0.0000000000 - 0.0000000000 5.7281583386 0.0000000000 - 0.0000000000 0.0000000000 15.7741506248 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 9.076822 kbar - ETOT DIFF (eV) : -0.038909 - LARGEST GRAD (eV/Angstrom) : 0.219283 - DONE(74.594872 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 11 (CELL_CHANGE# 11 IONS_CHANGE# 1) - ================================================================ - DONE(74.659982 SEC) : LOCAL POTENTIAL - DONE(74.707328 SEC) : SYMMETRY - DONE(74.707600 SEC) : INIT K-POINTS - DONE(74.959010 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97341077e+03 0.00000000e+00 3.8714e-03 0.62 - GE2 -3.97341298e+03 -2.20646858e-03 1.3450e-03 0.50 - GE3 -3.97341350e+03 -5.21195111e-04 6.9413e-04 0.50 - GE4 -3.97341363e+03 -1.35195617e-04 1.4337e-04 0.51 - GE5 -3.97341364e+03 -5.40921549e-06 6.7496e-05 0.51 - GE6 -3.97341364e+03 -5.41574062e-07 1.9239e-05 0.51 - GE7 -3.97341364e+03 1.34183927e-09 1.1576e-05 0.51 - GE8 -3.97341364e+03 -1.33835899e-08 1.8814e-06 0.52 - GE9 -3.97341364e+03 -5.00386171e-10 1.0062e-07 0.55 - GE10 -3.97341364e+03 -3.86697195e-12 1.3979e-08 0.52 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 3.8710580883 0.0000000000 -0.0000000000 - 0.0000000000 3.8710580883 0.0000000000 - 0.0000000000 0.0000000000 20.5899647554 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 9.444027 kbar - ETOT DIFF (eV) : -0.001473 - LARGEST GRAD (eV/Angstrom) : 0.186861 - DONE(81.713454 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 12 (CELL_CHANGE# 12 IONS_CHANGE# 1) - ================================================================ - DONE(81.779032 SEC) : LOCAL POTENTIAL - DONE(81.826295 SEC) : SYMMETRY - DONE(81.826598 SEC) : INIT K-POINTS - DONE(82.076902 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97342047e+03 0.00000000e+00 1.0227e-03 0.62 - GE2 -3.97342056e+03 -9.38505384e-05 3.6502e-04 0.50 - GE3 -3.97342061e+03 -5.11003700e-05 2.8690e-04 0.50 - GE4 -3.97342063e+03 -1.73844504e-05 4.8151e-05 0.51 - GE5 -3.97342063e+03 -7.24737829e-07 3.0858e-05 0.50 - GE6 -3.97342063e+03 -2.37073223e-07 1.0315e-05 0.50 - GE7 -3.97342063e+03 -9.74476932e-09 2.5379e-06 0.50 - GE8 -3.97342063e+03 -5.92420103e-10 5.3796e-07 0.50 - GE9 -3.97342063e+03 -3.86697195e-11 3.4706e-08 0.52 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -2.0760311166 0.0000000000 -0.0000000000 - 0.0000000000 -2.0760311166 0.0000000000 - 0.0000000000 0.0000000000 8.0612181181 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 1.303052 kbar - ETOT DIFF (eV) : -0.006988 - LARGEST GRAD (eV/Angstrom) : 0.128577 - DONE(88.231741 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 13 (CELL_CHANGE# 13 IONS_CHANGE# 1) - ================================================================ - DONE(88.297245 SEC) : LOCAL POTENTIAL - DONE(88.344507 SEC) : SYMMETRY - DONE(88.344809 SEC) : INIT K-POINTS - DONE(88.597096 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97342290e+03 0.00000000e+00 7.2574e-05 0.62 - GE2 -3.97342290e+03 -1.55804167e-06 2.8994e-05 0.50 - GE3 -3.97342290e+03 -1.06712185e-07 1.1062e-05 0.50 - GE4 -3.97342290e+03 -4.90656869e-08 5.8596e-06 0.50 - GE5 -3.97342290e+03 -6.51816792e-09 1.6371e-06 0.50 - GE6 -3.97342290e+03 2.70688037e-11 5.3320e-07 0.50 - GE7 -3.97342290e+03 -6.88321007e-11 4.7930e-07 0.50 - GE8 -3.97342290e+03 -2.78421981e-11 4.3024e-08 0.51 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -8.2294345644 0.0000000000 0.0000000000 - 0.0000000000 -8.2294345644 0.0000000000 - 0.0000000000 0.0000000000 -4.4139239249 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -6.957598 kbar - ETOT DIFF (eV) : -0.002273 - LARGEST GRAD (eV/Angstrom) : 0.088546 - DONE(94.201636 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 14 (CELL_CHANGE# 14 IONS_CHANGE# 1) - ================================================================ - DONE(94.267125 SEC) : LOCAL POTENTIAL - DONE(94.314690 SEC) : SYMMETRY - DONE(94.314980 SEC) : INIT K-POINTS - DONE(94.568218 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97342511e+03 0.00000000e+00 7.0438e-04 0.63 - GE2 -3.97342526e+03 -1.51715398e-04 4.0423e-04 0.50 - GE3 -3.97342529e+03 -2.53980026e-05 1.2599e-04 0.50 - GE4 -3.97342529e+03 -3.92165867e-07 6.9709e-05 0.50 - GE5 -3.97342529e+03 -3.55880522e-07 3.6946e-05 0.50 - GE6 -3.97342529e+03 1.32335514e-08 1.3813e-05 0.50 - GE7 -3.97342529e+03 -4.71909789e-08 1.5792e-06 0.50 - GE8 -3.97342529e+03 -2.55993543e-10 4.7657e-07 0.50 - GE9 -3.97342529e+03 -3.55761420e-11 5.1932e-08 0.52 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -3.6943412986 0.0000000000 0.0000000000 - 0.0000000000 -3.6943412986 0.0000000000 - 0.0000000000 0.0000000000 -2.7540189464 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -3.380901 kbar - ETOT DIFF (eV) : -0.002385 - LARGEST GRAD (eV/Angstrom) : 0.045630 - DONE(100.694354 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 15 (CELL_CHANGE# 15 IONS_CHANGE# 1) - ================================================================ - DONE(100.759897 SEC) : LOCAL POTENTIAL - DONE(100.807492 SEC) : SYMMETRY - DONE(100.807787 SEC) : INIT K-POINTS - DONE(101.056903 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97342586e+03 0.00000000e+00 4.5874e-05 0.62 - GE2 -3.97342586e+03 -5.61683090e-07 1.3484e-05 0.50 - GE3 -3.97342586e+03 -2.90927768e-08 6.3468e-06 0.50 - GE4 -3.97342586e+03 -1.65630143e-08 3.8191e-06 0.50 - GE5 -3.97342586e+03 -4.29465905e-09 5.3603e-07 0.50 - GE6 -3.97342586e+03 -8.89403549e-11 2.7559e-07 0.50 - GE7 -3.97342586e+03 -1.23743102e-11 4.7211e-08 0.51 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 1.1721400080 0.0000000000 0.0000000000 - 0.0000000000 1.1721400080 0.0000000000 - -0.0000000000 0.0000000000 -0.8147347903 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.509848 kbar - ETOT DIFF (eV) : -0.000577 - LARGEST GRAD (eV/Angstrom) : 0.042787 - DONE(106.179677 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 16 (CELL_CHANGE# 16 IONS_CHANGE# 1) - ================================================================ - DONE(106.244932 SEC) : LOCAL POTENTIAL - DONE(106.291988 SEC) : SYMMETRY - DONE(106.292230 SEC) : INIT K-POINTS - DONE(106.542583 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97342581e+03 0.00000000e+00 1.0871e-03 0.62 - GE2 -3.97342608e+03 -2.69260898e-04 4.5741e-04 0.50 - GE3 -3.97342612e+03 -4.87975534e-05 1.7142e-04 0.50 - GE4 -3.97342614e+03 -1.24175909e-05 7.8141e-05 0.50 - GE5 -3.97342614e+03 -1.14726793e-06 2.3682e-05 0.50 - GE6 -3.97342614e+03 -1.43056307e-07 7.7389e-06 0.50 - GE7 -3.97342614e+03 -9.74554271e-09 2.1123e-06 0.50 - GE8 -3.97342614e+03 -2.01855936e-10 3.3267e-07 0.50 - GE9 -3.97342614e+03 -1.39210990e-11 3.4813e-08 0.52 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 0.2950130908 -0.0000000000 0.0000000000 - -0.0000000000 0.2950130908 0.0000000000 - 0.0000000000 0.0000000000 -0.5163068491 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.024573 kbar - ETOT DIFF (eV) : -0.000273 - LARGEST GRAD (eV/Angstrom) : 0.019012 - DONE(112.672434 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 17 (CELL_CHANGE# 17 IONS_CHANGE# 1) - ================================================================ - DONE(112.738055 SEC) : LOCAL POTENTIAL - DONE(112.785323 SEC) : SYMMETRY - DONE(112.785628 SEC) : INIT K-POINTS - DONE(113.035875 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.97342616e+03 0.00000000e+00 1.5452e-04 0.62 - GE2 -3.97342617e+03 -5.45303525e-06 7.0353e-05 0.50 - GE3 -3.97342617e+03 -1.54664106e-06 2.4958e-05 0.50 - GE4 -3.97342617e+03 -2.95252589e-07 1.1290e-05 0.50 - GE5 -3.97342617e+03 -2.73704275e-09 4.2700e-06 0.50 - GE6 -3.97342617e+03 -1.94354010e-09 3.1784e-06 0.50 - GE7 -3.97342617e+03 -1.11832829e-09 5.6166e-07 0.50 - GE8 -3.97342617e+03 -3.24825644e-11 6.7335e-08 0.51 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -0.0291389095 -0.0000000000 0.0000000000 - -0.0000000000 -0.0291389095 0.0000000000 - -0.0000000000 0.0000000000 -0.3966759796 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.151651 kbar - ETOT DIFF (eV) : -0.000031 - LARGEST GRAD (eV/Angstrom) : 0.014299 - - ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Geometry relaxation thresholds are reached within 16 steps. - ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - - TIME STATISTICS ------------------------------------------------------------------- - CLASS_NAME NAME TIME/s CALLS AVG/s PER/% ------------------------------------------------------------------- - total 118.67 175 0.68 100.00 - Driver atomic_world 118.67 1 118.67 100.00 - Charge atomic_rho 2.35 34 0.07 1.98 - Relax_Driver relax_driver 117.61 1 117.61 99.10 - ESolver_KS runner 93.69 17 5.51 78.95 - ESolver_KS_LCAO before_scf 6.07 17 0.36 5.11 - Charge set_rho_core 1.21 17 0.07 1.02 - Potential cal_veff 1.32 176 0.01 1.11 - XC_Functional v_xc 1.38 210 0.01 1.16 - Symmetry_rho begin 2.13 176 0.01 1.79 - Symmetry rhog_symmetry 1.58 176 0.01 1.33 - HSolverLCAO solve 82.56 159 0.52 69.57 - HamiltLCAO updateHk 42.74 477 0.09 36.02 - OperatorLCAO init 42.74 2385 0.02 36.02 - Veff contributeHR 41.04 159 0.26 34.58 - Gint cal_gint_vl 41.04 159 0.26 34.58 - Gint hr_gint_to_hR 4.33 159 0.03 3.65 - HSolverLCAO hamiltSolvePsiK 5.83 477 0.01 4.91 - DiagoElpa elpa_solve 4.83 477 0.01 4.07 - LCAO_domain dm2rho 33.44 159 0.21 28.18 - Gint cal_gint_rho 33.07 159 0.21 27.87 - Gint dm_2d_to_gint 2.76 176 0.02 2.32 - ESolver_KS_LCAO after_scf 1.22 17 0.07 1.03 - ESolver_KS_LCAO cal_force 23.88 17 1.40 20.12 - Force_Stress_LCAO getForceStress 23.87 17 1.40 20.12 - Forces cal_force_cc 1.51 17 0.09 1.28 - Forces cal_force_scc 1.56 17 0.09 1.31 - Stress stress_loc 4.69 17 0.28 3.95 - Stress stress_cc 6.08 17 0.36 5.12 - Nonlocal cal_force_stress 1.77 17 0.10 1.49 - Gint cal_gint_fvl 7.14 17 0.42 6.01 ------------------------------------------------------------------- - - - START Time : Fri Jun 26 14:37:35 2026 - FINISH Time : Fri Jun 26 14:39:34 2026 - TOTAL Time : 119 - SEE INFORMATION IN : OUT.CaOMgO/ diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/25/str.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/25/str.out deleted file mode 100644 index f823eb16ee9..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/25/str.out +++ /dev/null @@ -1,14 +0,0 @@ -4.194000 0.000000 0.000000 -0.000000 4.194000 0.000000 -0.000000 0.000000 4.194000 --0.500000 -0.500000 0.000000 -0.500000 -0.500000 0.000000 -0.000000 -0.000000 2.000000 -0.000000 -0.500000 0.500000 Mg --0.000000 -0.500000 2.000000 O -0.000000 -0.500000 1.500000 Ca --0.000000 -0.500000 1.000000 O -0.000000 -1.000000 2.000000 Mg --0.000000 -1.000000 1.500000 O -0.000000 -1.000000 1.000000 Ca --0.000000 -1.000000 0.500000 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/25/str_relax.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/25/str_relax.out deleted file mode 100644 index d0315bfb229..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/25/str_relax.out +++ /dev/null @@ -1,14 +0,0 @@ --2.31336215 -2.31336215 0 -2.31336215 -2.31336215 0 -0 -0 9.05523344 -1 0 0 -0 1 0 -0 0 1 -0.5 0.5 0.7612669248 Ca -0 0 0.4887330752 Ca -0.5 0.5 0.2404654741 Mg -0 0 0.0095345259 Mg -0.5 0.5 0.0135449683 O -0.5 0.5 0.4835137262 O -0 0 0.7664862738 O -0 0 0.2364550317 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/3/INPUT b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/3/INPUT index b2e869024c5..d97a6af3930 100644 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/3/INPUT +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/3/INPUT @@ -5,5 +5,5 @@ ecutwfc 100 basis_type lcao kspacing 0.5 scf_nmax 100 -pseudo_dir /home/chenshengjun/ABACUS-pot/apns-pseudopotentials-v1 -orbital_dir /home/chenshengjun/ABACUS-pot/apns-orbitals-efficiency-v1 +pseudo_dir ../../../../../tests/PP_ORB/PP +orbital_dir ../../../../../tests/PP_ORB/ORB diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/3/log.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/3/log.out index 2f2f0d4c1d6..50b592495ae 100644 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/3/log.out +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/3/log.out @@ -9,7 +9,7 @@ https://github.com/deepmodeling/abacus-develop Commit: unknown - Fri Jun 26 14:20:53 2026 + Tue Jun 30 13:53:17 2026 MAKE THE DIR : OUT.CaOMgO/ RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz (x2) WARNING: some of potential function is set to zero cause of less than 1e-30. @@ -24,9 +24,9 @@ UNIFORM GRID DIM : 36 * 36 * 54 UNIFORM GRID DIM(BIG): 9 * 9 * 18 - DONE(0.214728 SEC) : SYMMETRY - DONE(0.214824 SEC) : SETUP UNITCELL - DONE(0.353134 SEC) : INIT K-POINTS + DONE(0.202904 SEC) : SYMMETRY + DONE(0.203002 SEC) : SETUP UNITCELL + DONE(0.341341 SEC) : INIT K-POINTS ---------------------------------------------------------------- Cell relaxation calculations ---------------------------------------------------------------- @@ -43,26 +43,26 @@ ---------------------------------------------------------------- Initial plane wave basis and FFT box ---------------------------------------------------------------- - DONE(0.356691 SEC) : INIT PLANEWAVE + DONE(0.34498 SEC) : INIT PLANEWAVE START CHARGE : ATOMIC - DONE(0.975747 SEC) : CHARGE - DONE(0.993484 SEC) : POTENTIALS + DONE(0.964982 SEC) : CHARGE + DONE(0.982826 SEC) : POTENTIALS ================================================================ RELAX STEP: 1 (CELL_CHANGE# 1 IONS_CHANGE# 1) ================================================================ - DONE(1.10516 SEC) : INIT SCF + DONE(1.0954 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -1.97975725e+03 0.00000000e+00 1.5592e-01 0.53 + GE1 -1.97975725e+03 0.00000000e+00 1.5592e-01 0.52 GE2 -1.98253444e+03 -2.77719090e+00 1.3300e-01 0.43 GE3 -1.98468531e+03 -2.15087001e+00 1.9592e-02 0.43 GE4 -1.98467948e+03 5.82770462e-03 1.1076e-02 0.43 - GE5 -1.98469453e+03 -1.50528719e-02 3.2679e-03 0.43 - GE6 -1.98469560e+03 -1.07026917e-03 3.5769e-04 0.43 + GE5 -1.98469453e+03 -1.50528719e-02 3.2679e-03 0.44 + GE6 -1.98469560e+03 -1.07026917e-03 3.5769e-04 0.44 GE7 -1.98469562e+03 -1.41559793e-05 8.0663e-05 0.43 - GE8 -1.98469562e+03 -6.60988863e-07 6.2005e-06 0.43 + GE8 -1.98469562e+03 -6.60988863e-07 6.2005e-06 0.45 GE9 -1.98469562e+03 -6.17091384e-09 1.2695e-06 0.43 - GE10 -1.98469562e+03 -1.79814196e-10 9.6818e-08 0.44 + GE10 -1.98469562e+03 -1.79814196e-10 9.6818e-08 0.45 ---------------------------------------------------------------- Stress_x Stress_y Stress_z ---------------------------------------------------------------- @@ -73,17 +73,17 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 626.589552 kbar ETOT DIFF (eV) : 0.000000 LARGEST GRAD (eV/Angstrom) : 0.000000 - DONE(6.199169 SEC) : SETUP UNITCELL + DONE(6.244483 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 2 (CELL_CHANGE# 2 IONS_CHANGE# 1) ================================================================ - DONE(6.231471 SEC) : LOCAL POTENTIAL - DONE(6.278317 SEC) : SYMMETRY - DONE(6.278643 SEC) : INIT K-POINTS - DONE(6.402086 SEC) : INIT SCF + DONE(6.276765 SEC) : LOCAL POTENTIAL + DONE(6.324107 SEC) : SYMMETRY + DONE(6.324437 SEC) : INIT K-POINTS + DONE(6.443952 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -1.98571861e+03 0.00000000e+00 1.7708e-02 0.27 + GE1 -1.98571861e+03 0.00000000e+00 1.7708e-02 0.26 GE2 -1.98573345e+03 -1.48420546e-02 1.3363e-02 0.20 GE3 -1.98576288e+03 -2.94298819e-02 2.7776e-03 0.20 GE4 -1.98576290e+03 -2.43743541e-05 1.6224e-03 0.20 @@ -102,26 +102,26 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -170.113666 kbar ETOT DIFF (eV) : -1.067817 LARGEST GRAD (eV/Angstrom) : 0.000000 - DONE(8.965285 SEC) : SETUP UNITCELL + DONE(8.986156 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 3 (CELL_CHANGE# 3 IONS_CHANGE# 1) ================================================================ - DONE(8.997667 SEC) : LOCAL POTENTIAL - DONE(9.044627 SEC) : SYMMETRY - DONE(9.044951 SEC) : INIT K-POINTS - DONE(9.175696 SEC) : INIT SCF + DONE(9.018452 SEC) : LOCAL POTENTIAL + DONE(9.065453 SEC) : SYMMETRY + DONE(9.065800 SEC) : INIT K-POINTS + DONE(9.200027 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -1.98638854e+03 0.00000000e+00 2.7635e-02 0.35 - GE2 -1.98646212e+03 -7.35820159e-02 1.8888e-02 0.27 - GE3 -1.98651692e+03 -5.48018929e-02 4.2145e-03 0.27 - GE4 -1.98651685e+03 7.12757463e-05 1.6524e-03 0.27 - GE5 -1.98651740e+03 -5.46396413e-04 5.0674e-04 0.27 - GE6 -1.98651743e+03 -3.26307386e-05 7.3722e-05 0.27 - GE7 -1.98651743e+03 -5.96062791e-08 4.1653e-06 0.27 - GE8 -1.98651743e+03 -4.79891219e-10 6.7581e-07 0.29 + GE1 -1.98638854e+03 0.00000000e+00 2.7635e-02 0.36 + GE2 -1.98646212e+03 -7.35820159e-02 1.8888e-02 0.29 + GE3 -1.98651692e+03 -5.48018929e-02 4.2145e-03 0.28 + GE4 -1.98651685e+03 7.12757463e-05 1.6524e-03 0.28 + GE5 -1.98651740e+03 -5.46396413e-04 5.0674e-04 0.28 + GE6 -1.98651743e+03 -3.26307386e-05 7.3722e-05 0.28 + GE7 -1.98651743e+03 -5.96062791e-08 4.1653e-06 0.28 + GE8 -1.98651743e+03 -4.79891219e-10 6.7581e-07 0.28 GE9 -1.98651743e+03 -8.58467773e-11 1.0493e-07 0.28 - GE10 -1.98651743e+03 -2.32018317e-12 1.0182e-08 0.28 + GE10 -1.98651743e+03 -2.32018317e-12 1.0182e-08 0.29 ---------------------------------------------------------------- Stress_x Stress_y Stress_z ---------------------------------------------------------------- @@ -132,25 +132,25 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -1.715317 kbar ETOT DIFF (eV) : -0.753996 LARGEST GRAD (eV/Angstrom) : 0.000000 - DONE(12.747833 SEC) : SETUP UNITCELL + DONE(12.824903 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 4 (CELL_CHANGE# 4 IONS_CHANGE# 1) ================================================================ - DONE(12.780325 SEC) : LOCAL POTENTIAL - DONE(12.827503 SEC) : SYMMETRY - DONE(12.827839 SEC) : INIT K-POINTS - DONE(12.961868 SEC) : INIT SCF + DONE(12.857580 SEC) : LOCAL POTENTIAL + DONE(12.903994 SEC) : SYMMETRY + DONE(12.904327 SEC) : INIT K-POINTS + DONE(13.033996 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s GE1 -1.98649398e+03 0.00000000e+00 1.0724e-02 0.35 - GE2 -1.98650802e+03 -1.40427307e-02 9.2950e-03 0.27 - GE3 -1.98651727e+03 -9.24407725e-03 1.8813e-03 0.27 - GE4 -1.98651740e+03 -1.30587958e-04 4.5019e-04 0.27 - GE5 -1.98651743e+03 -3.26132425e-05 1.4295e-04 0.27 - GE6 -1.98651743e+03 -2.29787190e-06 2.3829e-05 0.27 - GE7 -1.98651743e+03 -9.30509461e-09 1.2350e-06 0.27 - GE8 -1.98651743e+03 -2.51353177e-11 1.0089e-07 0.27 - GE9 -1.98651743e+03 1.93348598e-12 1.8372e-08 0.28 + GE2 -1.98650802e+03 -1.40427307e-02 9.2950e-03 0.29 + GE3 -1.98651727e+03 -9.24407725e-03 1.8813e-03 0.28 + GE4 -1.98651740e+03 -1.30587958e-04 4.5019e-04 0.28 + GE5 -1.98651743e+03 -3.26132425e-05 1.4295e-04 0.28 + GE6 -1.98651743e+03 -2.29787190e-06 2.3829e-05 0.28 + GE7 -1.98651743e+03 -9.30509461e-09 1.2350e-06 0.28 + GE8 -1.98651743e+03 -2.51353177e-11 1.0089e-07 0.28 + GE9 -1.98651743e+03 1.93348598e-12 1.8372e-08 0.29 ---------------------------------------------------------------- Stress_x Stress_y Stress_z ---------------------------------------------------------------- @@ -161,20 +161,20 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -1.715289 kbar ETOT DIFF (eV) : -0.000000 LARGEST GRAD (eV/Angstrom) : 0.000000 - DONE(16.256293 SEC) : SETUP UNITCELL + DONE(16.368887 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 5 (CELL_CHANGE# 5 IONS_CHANGE# 1) ================================================================ - DONE(16.288643 SEC) : LOCAL POTENTIAL - DONE(16.335799 SEC) : SYMMETRY - DONE(16.336081 SEC) : INIT K-POINTS - DONE(16.466529 SEC) : INIT SCF + DONE(16.401195 SEC) : LOCAL POTENTIAL + DONE(16.448263 SEC) : SYMMETRY + DONE(16.448587 SEC) : INIT K-POINTS + DONE(16.579714 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s GE1 -1.98651748e+03 0.00000000e+00 9.2010e-05 0.35 - GE2 -1.98651748e+03 -1.45572159e-07 4.6633e-05 0.27 - GE3 -1.98651748e+03 -3.54453996e-07 2.1698e-05 0.27 - GE4 -1.98651748e+03 -4.57690933e-08 2.5200e-06 0.29 + GE2 -1.98651748e+03 -1.45572159e-07 4.6633e-05 0.28 + GE3 -1.98651748e+03 -3.54453996e-07 2.1698e-05 0.28 + GE4 -1.98651748e+03 -4.57690933e-08 2.5200e-06 0.28 GE5 -1.98651748e+03 -3.20185278e-10 1.9253e-06 0.28 GE6 -1.98651748e+03 -5.49883412e-10 2.0894e-07 0.28 GE7 -1.98651748e+03 7.73394390e-13 2.3024e-08 0.29 @@ -188,22 +188,22 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.467068 kbar ETOT DIFF (eV) : -0.000049 LARGEST GRAD (eV/Angstrom) : 0.000000 - DONE(19.239753 SEC) : SETUP UNITCELL + DONE(19.356098 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 6 (CELL_CHANGE# 6 IONS_CHANGE# 1) ================================================================ - DONE(19.272411 SEC) : LOCAL POTENTIAL - DONE(19.319326 SEC) : SYMMETRY - DONE(19.319648 SEC) : INIT K-POINTS - DONE(19.450583 SEC) : INIT SCF + DONE(19.388699 SEC) : LOCAL POTENTIAL + DONE(19.435655 SEC) : SYMMETRY + DONE(19.435986 SEC) : INIT K-POINTS + DONE(19.567718 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s GE1 -1.98651748e+03 0.00000000e+00 1.0500e-04 0.35 - GE2 -1.98651748e+03 -1.90153319e-07 5.3274e-05 0.27 + GE2 -1.98651748e+03 -1.90153319e-07 5.3274e-05 0.28 GE3 -1.98651748e+03 -4.62989458e-07 2.4721e-05 0.28 - GE4 -1.98651748e+03 -5.92335030e-08 2.8699e-06 0.27 - GE5 -1.98651748e+03 -4.13379302e-10 2.1892e-06 0.27 - GE6 -1.98651748e+03 -7.12296233e-10 2.3874e-07 0.27 + GE4 -1.98651748e+03 -5.92335030e-08 2.8699e-06 0.28 + GE5 -1.98651748e+03 -4.13379302e-10 2.1892e-06 0.28 + GE6 -1.98651748e+03 -7.12296233e-10 2.3874e-07 0.28 GE7 -1.98651748e+03 -4.25366915e-12 2.6295e-08 0.28 ---------------------------------------------------------------- Stress_x Stress_y Stress_z @@ -224,42 +224,42 @@ -------------------------------------------------------------------- CLASS_NAME NAME TIME/s CALLS AVG/s PER/% -------------------------------------------------------------------- - total 22.20 65 0.34 100.00 - Driver atomic_world 22.20 1 22.20 100.00 - ESolver_KS_LCAO before_all_runners 0.96 1 0.96 4.30 - Symmetry analy_sys 0.28 6 0.05 1.27 - Charge atomic_rho 0.40 12 0.03 1.80 - Relax_Driver relax_driver 21.20 1 21.20 95.52 - ESolver_KS runner 17.09 6 2.85 77.01 - ESolver_KS_LCAO before_scf 1.16 6 0.19 5.21 - Potential cal_veff 0.24 58 0.00 1.06 - XC_Functional v_xc 0.25 70 0.00 1.12 + total 22.34 65 0.34 100.00 + Driver atomic_world 22.34 1 22.34 100.00 + ESolver_KS_LCAO before_all_runners 0.96 1 0.96 4.28 + Symmetry analy_sys 0.28 6 0.05 1.26 + Charge atomic_rho 0.40 12 0.03 1.79 + Relax_Driver relax_driver 21.35 1 21.35 95.59 + ESolver_KS runner 17.24 6 2.87 77.17 + ESolver_KS_LCAO before_scf 1.15 6 0.19 5.16 + Potential cal_veff 0.24 58 0.00 1.07 + XC_Functional v_xc 0.25 70 0.00 1.13 Symmetry_rho begin 0.37 58 0.01 1.66 Symmetry rhog_symmetry 0.25 58 0.00 1.14 - HSolverLCAO solve 15.03 52 0.29 67.69 - HamiltLCAO updateHk 7.71 312 0.02 34.74 - OperatorLCAO init 7.71 1560 0.00 34.73 - Veff contributeHR 7.36 52 0.14 33.16 - Gint cal_gint_vl 7.36 52 0.14 33.16 - Gint hr_gint_to_hR 0.50 52 0.01 2.24 - HSolverLCAO hamiltSolvePsiK 1.64 312 0.01 7.38 - DiagoElpa elpa_solve 1.29 312 0.00 5.80 - LCAO_domain dm2rho 5.51 52 0.11 24.80 - Gint cal_gint_rho 5.44 52 0.10 24.52 - Gint dm_2d_to_gint 0.41 58 0.01 1.83 - ESolver_KS_LCAO after_scf 0.22 6 0.04 1.00 - ESolver_KS_LCAO cal_force 4.10 6 0.68 18.45 - Force_Stress_LCAO getForceStress 4.09 6 0.68 18.45 - Forces cal_force_cc 0.26 6 0.04 1.16 + HSolverLCAO solve 15.16 52 0.29 67.85 + HamiltLCAO updateHk 7.81 312 0.03 34.96 + OperatorLCAO init 7.81 1560 0.01 34.95 + Veff contributeHR 7.46 52 0.14 33.40 + Gint cal_gint_vl 7.46 52 0.14 33.39 + Gint hr_gint_to_hR 0.49 52 0.01 2.18 + HSolverLCAO hamiltSolvePsiK 1.67 312 0.01 7.49 + DiagoElpa elpa_solve 1.32 312 0.00 5.90 + LCAO_domain dm2rho 5.52 52 0.11 24.69 + Gint cal_gint_rho 5.48 52 0.11 24.53 + Gint dm_2d_to_gint 0.42 58 0.01 1.88 + ESolver_KS_LCAO after_scf 0.22 6 0.04 1.01 + ESolver_KS_LCAO cal_force 4.10 6 0.68 18.37 + Force_Stress_LCAO getForceStress 4.10 6 0.68 18.37 + Forces cal_force_cc 0.26 6 0.04 1.17 Forces cal_force_scc 0.26 6 0.04 1.18 - Stress stress_loc 0.79 6 0.13 3.55 - Stress stress_cc 1.03 6 0.17 4.63 - Nonlocal cal_force_stress 0.31 6 0.05 1.41 - Gint cal_gint_fvl 1.25 6 0.21 5.65 + Stress stress_loc 0.79 6 0.13 3.53 + Stress stress_cc 1.02 6 0.17 4.59 + Nonlocal cal_force_stress 0.31 6 0.05 1.40 + Gint cal_gint_fvl 1.26 6 0.21 5.65 -------------------------------------------------------------------- - START Time : Fri Jun 26 14:20:53 2026 - FINISH Time : Fri Jun 26 14:21:15 2026 - TOTAL Time : 22 + START Time : Tue Jun 30 13:53:17 2026 + FINISH Time : Tue Jun 30 13:53:40 2026 + TOTAL Time : 23 SEE INFORMATION IN : OUT.CaOMgO/ diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/4/INPUT b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/4/INPUT deleted file mode 100644 index b2e869024c5..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/4/INPUT +++ /dev/null @@ -1,9 +0,0 @@ -INPUT_PARAMETERS -suffix CaOMgO -calculation cell-relax -ecutwfc 100 -basis_type lcao -kspacing 0.5 -scf_nmax 100 -pseudo_dir /home/chenshengjun/ABACUS-pot/apns-pseudopotentials-v1 -orbital_dir /home/chenshengjun/ABACUS-pot/apns-orbitals-efficiency-v1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/4/KPT b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/4/KPT deleted file mode 100644 index a50ead0ddd2..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/4/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -3 3 1 0 0 0 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/4/STRU b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/4/STRU deleted file mode 100644 index bca3bb86021..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/4/STRU +++ /dev/null @@ -1,38 +0,0 @@ -ATOMIC_SPECIES -Ca 40.078 Ca.upf -Mg 24.305 Mg.PD04.PBE.UPF -O 15.999 O.upf - -NUMERICAL_ORBITAL -Ca_gga_10au_100Ry_4s2p1d.orb -Mg_gga_9au_100Ry_2s1p.orb -O_gga_6au_100Ry_2s2p1d.orb - -LATTICE_CONSTANT -1.889726 - -LATTICE_VECTORS --2.097000000 0.000000000 -2.097000000 -0.000000000 -2.097000000 2.097000000 --4.194000000 4.194000000 4.194000000 - -ATOMIC_POSITIONS -Direct - -Ca -0.0 -2 -0.666666667 0.333333333 0.666666667 1 1 1 -0.333333333 0.666666667 0.333333333 1 1 1 - -Mg -0.0 -1 -1.000000000 1.000000000 1.000000000 1 1 1 - -O -0.0 -3 -0.333333333 0.666666667 0.833333333 1 1 1 -1.000000000 1.000000000 0.500000000 1 1 1 -0.666666667 0.333333333 0.166666667 1 1 1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/4/energy b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/4/energy deleted file mode 100644 index e85ca4993fa..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/4/energy +++ /dev/null @@ -1 +0,0 @@ --3493.6209652017018925 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/4/log.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/4/log.out deleted file mode 100644 index 2a582c7da1f..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/4/log.out +++ /dev/null @@ -1,414 +0,0 @@ - - ABACUS v3.11.0-beta.4 - - Atomic-orbital Based Ab-initio Computation at UStc - - Website: http://abacus.ustc.edu.cn/ - Documentation: https://abacus.deepmodeling.com/ - Repository: https://github.com/abacusmodeling/abacus-develop - https://github.com/deepmodeling/abacus-develop - Commit: unknown - - Fri Jun 26 14:26:05 2026 - MAKE THE DIR : OUT.CaOMgO/ - RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz (x2) - WARNING: some of potential function is set to zero cause of less than 1e-30. - WARNING: some of potential function is set to zero cause of less than 1e-30. - WARNING: some of potential function is set to zero cause of less than 1e-30. - -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - Warning: the number of valence electrons in pseudopotential > 2 for Ca: [Ar] 4s2 - Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. - If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - - UNIFORM GRID DIM : 36 * 36 * 90 - UNIFORM GRID DIM(BIG): 9 * 9 * 45 - DONE(0.211973 SEC) : SYMMETRY - DONE(0.212067 SEC) : SETUP UNITCELL - DONE(0.350468 SEC) : INIT K-POINTS - ---------------------------------------------------------------- - Cell relaxation calculations - ---------------------------------------------------------------- - SPIN KPOINTS PROCESSES THREADS/PROC THREADS/TOTAL - 1 3 24 1 24 - ---------------------------------------------------------------- - Use Systematically Improvable Atomic bases - ---------------------------------------------------------------- - TOTAL NBASE 74 - ELEMENT ORBITALS NBASE NATOM - Ca 4s2p1d-10au 15 2 - Mg 2s1p-9au 5 1 - O 2s2p1d-6au 13 3 - ---------------------------------------------------------------- - Initial plane wave basis and FFT box - ---------------------------------------------------------------- - DONE(0.35499 SEC) : INIT PLANEWAVE - START CHARGE : ATOMIC - DONE(0.989562 SEC) : CHARGE - DONE(1.01295 SEC) : POTENTIALS - - ================================================================ - RELAX STEP: 1 (CELL_CHANGE# 1 IONS_CHANGE# 1) - ================================================================ - DONE(1.17659 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.48153850e+03 0.00000000e+00 1.4059e-01 0.85 - GE2 -3.48533291e+03 -3.79441093e+00 1.2952e-01 0.75 - GE3 -3.48943709e+03 -4.10417996e+00 1.8387e-02 0.73 - GE4 -3.48943710e+03 -8.76362418e-06 8.6220e-03 0.73 - GE5 -3.48945418e+03 -1.70770766e-02 4.1348e-03 0.73 - GE6 -3.48945787e+03 -3.69525455e-03 6.8047e-04 0.73 - GE7 -3.48945794e+03 -7.28724275e-05 1.3421e-04 0.73 - GE8 -3.48945795e+03 -2.92439599e-06 5.7927e-05 0.73 - GE9 -3.48945795e+03 -3.64013538e-08 1.9127e-05 0.73 - GE10 -3.48945795e+03 -5.93410048e-08 1.2175e-06 0.72 - GE11 -3.48945795e+03 -1.98762358e-10 1.1243e-07 0.74 - GE12 -3.48945795e+03 -3.86697195e-12 1.0307e-08 0.74 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 788.5391579232 12.2507053259 12.2507053259 - 12.2507053259 788.5391579232 -12.2507053259 - 12.2507053259 -12.2507053259 788.5391579232 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 788.539158 kbar - ETOT DIFF (eV) : 0.000000 - LARGEST GRAD (eV/Angstrom) : 2.017155 - DONE(11.168851 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 2 (CELL_CHANGE# 2 IONS_CHANGE# 1) - ================================================================ - DONE(11.217061 SEC) : LOCAL POTENTIAL - DONE(11.264248 SEC) : SYMMETRY - DONE(11.264500 SEC) : INIT K-POINTS - DONE(11.460591 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49328039e+03 0.00000000e+00 1.4885e-02 0.60 - GE2 -3.49335899e+03 -7.86034958e-02 1.0267e-02 0.49 - GE3 -3.49338364e+03 -2.46451877e-02 2.0691e-03 0.49 - GE4 -3.49338561e+03 -1.97540015e-03 1.1004e-03 0.50 - GE5 -3.49338569e+03 -7.89167738e-05 5.0811e-04 0.50 - GE6 -3.49338572e+03 -3.16958630e-05 1.6522e-04 0.49 - GE7 -3.49338573e+03 -2.08470082e-06 2.1375e-05 0.49 - GE8 -3.49338573e+03 -7.13549132e-08 6.7386e-06 0.50 - GE9 -3.49338573e+03 -1.63804932e-09 5.1453e-07 0.49 - GE10 -3.49338573e+03 -1.54678878e-11 6.1002e-08 0.50 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 103.2099849647 0.5816052370 0.5816052370 - 0.5816052370 103.2099849647 -0.5816052370 - 0.5816052370 -0.5816052370 103.2099849647 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 103.209985 kbar - ETOT DIFF (eV) : -3.927779 - LARGEST GRAD (eV/Angstrom) : 0.443065 - DONE(17.741194 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 3 (CELL_CHANGE# 3 IONS_CHANGE# 1) - ================================================================ - DONE(17.789393 SEC) : LOCAL POTENTIAL - DONE(17.837045 SEC) : SYMMETRY - DONE(17.837337 SEC) : INIT K-POINTS - DONE(18.028663 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49346087e+03 0.00000000e+00 1.2818e-02 0.58 - GE2 -3.49352379e+03 -6.29200368e-02 1.0224e-02 0.46 - GE3 -3.49354910e+03 -2.53134390e-02 1.6719e-03 0.47 - GE4 -3.49355002e+03 -9.16602448e-04 8.4559e-04 0.46 - GE5 -3.49355007e+03 -5.64915801e-05 4.8466e-04 0.46 - GE6 -3.49355011e+03 -3.51983844e-05 1.2265e-04 0.46 - GE7 -3.49355011e+03 -1.29829098e-06 1.7033e-05 0.46 - GE8 -3.49355011e+03 -3.82312049e-08 5.7837e-06 0.46 - GE9 -3.49355011e+03 -1.31167689e-09 4.4588e-07 0.46 - GE10 -3.49355011e+03 -1.46944934e-11 5.3199e-08 0.47 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 29.3333712954 -0.2551586954 -0.2551586954 - -0.2551586954 29.3333712954 0.2551586954 - -0.2551586954 0.2551586954 29.3333712954 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 29.333371 kbar - ETOT DIFF (eV) : -0.164384 - LARGEST GRAD (eV/Angstrom) : 0.395532 - DONE(23.938578 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 4 (CELL_CHANGE# 4 IONS_CHANGE# 1) - ================================================================ - DONE(23.986832 SEC) : LOCAL POTENTIAL - DONE(24.034858 SEC) : SYMMETRY - DONE(24.035163 SEC) : INIT K-POINTS - DONE(24.222012 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49343801e+03 0.00000000e+00 3.2677e-03 0.51 - GE2 -3.49344115e+03 -3.13338176e-03 2.6903e-03 0.39 - GE3 -3.49344262e+03 -1.47316646e-03 4.9672e-04 0.39 - GE4 -3.49344262e+03 4.08119446e-07 1.6206e-04 0.39 - GE5 -3.49344262e+03 -3.18243594e-06 7.5596e-05 0.39 - GE6 -3.49344262e+03 -7.28781135e-07 2.4583e-05 0.39 - GE7 -3.49344262e+03 -4.86132512e-08 2.7025e-06 0.40 - GE8 -3.49344262e+03 -7.37044854e-10 1.1773e-06 0.39 - GE9 -3.49344262e+03 -6.41917344e-11 1.1469e-07 0.39 - GE10 -3.49344262e+03 -1.54678878e-12 2.4229e-08 0.40 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -75.2402171929 -1.1045980559 -1.1045980559 - -1.1045980559 -75.2402171929 1.1045980559 - -1.1045980559 1.1045980559 -75.2402171929 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -75.240217 kbar - ETOT DIFF (eV) : 0.107487 - LARGEST GRAD (eV/Angstrom) : 0.338216 - DONE(29.369953 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 5 (CELL_CHANGE# 5 IONS_CHANGE# 1) - ================================================================ - DONE(29.418274 SEC) : LOCAL POTENTIAL - DONE(29.466230 SEC) : SYMMETRY - DONE(29.466533 SEC) : INIT K-POINTS - DONE(29.656219 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49351936e+03 0.00000000e+00 1.0554e-02 0.55 - GE2 -3.49355953e+03 -4.01711334e-02 7.7945e-03 0.44 - GE3 -3.49357374e+03 -1.42085107e-02 1.4769e-03 0.44 - GE4 -3.49357371e+03 3.25212063e-05 5.3895e-04 0.44 - GE5 -3.49357374e+03 -2.97688867e-05 1.1468e-04 0.44 - GE6 -3.49357374e+03 -4.43414846e-07 4.1929e-05 0.44 - GE7 -3.49357374e+03 -4.54435716e-07 1.2584e-05 0.44 - GE8 -3.49357374e+03 -6.45575499e-08 3.9534e-06 0.44 - GE9 -3.49357374e+03 -5.59937539e-10 3.5994e-07 0.44 - GE10 -3.49357374e+03 -1.16009159e-11 6.2691e-08 0.45 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -8.5233191984 -0.6216494991 -0.6216494991 - -0.6216494991 -8.5233191984 0.6216494991 - -0.6216494991 0.6216494991 -8.5233191984 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -8.523319 kbar - ETOT DIFF (eV) : -0.131117 - LARGEST GRAD (eV/Angstrom) : 0.376977 - DONE(35.335633 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 6 (CELL_CHANGE# 6 IONS_CHANGE# 1) - ================================================================ - DONE(35.383834 SEC) : LOCAL POTENTIAL - DONE(35.431925 SEC) : SYMMETRY - DONE(35.432219 SEC) : INIT K-POINTS - DONE(35.622100 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49358293e+03 0.00000000e+00 4.9085e-03 0.55 - GE2 -3.49358911e+03 -6.17842520e-03 3.0945e-03 0.44 - GE3 -3.49359199e+03 -2.87428939e-03 5.3022e-04 0.44 - GE4 -3.49359200e+03 -1.33977036e-05 2.0885e-04 0.44 - GE5 -3.49359200e+03 -3.12964326e-06 6.4650e-05 0.44 - GE6 -3.49359200e+03 -1.19015575e-06 3.7295e-05 0.44 - GE7 -3.49359200e+03 -1.67427511e-07 4.1332e-06 0.44 - GE8 -3.49359200e+03 -2.91105649e-09 1.4989e-06 0.44 - GE9 -3.49359200e+03 -7.34724671e-11 1.3845e-07 0.44 - GE10 -3.49359200e+03 -3.86697195e-12 2.5324e-08 0.45 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -7.6572175624 -0.5705603167 -0.5705603167 - -0.5705603167 -7.6572175624 0.5705603167 - -0.5705603167 0.5705603167 -7.6572175624 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -7.657218 kbar - ETOT DIFF (eV) : -0.018262 - LARGEST GRAD (eV/Angstrom) : 0.245704 - DONE(41.302020 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 7 (CELL_CHANGE# 7 IONS_CHANGE# 1) - ================================================================ - DONE(41.349932 SEC) : LOCAL POTENTIAL - DONE(41.398031 SEC) : SYMMETRY - DONE(41.398288 SEC) : INIT K-POINTS - DONE(41.591450 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49361146e+03 0.00000000e+00 1.6489e-03 0.56 - GE2 -3.49361143e+03 2.93154115e-05 5.2582e-04 0.44 - GE3 -3.49361158e+03 -1.52449577e-04 4.7654e-04 0.44 - GE4 -3.49361162e+03 -3.76457368e-05 6.1787e-05 0.44 - GE5 -3.49361162e+03 -6.18641266e-07 3.0896e-05 0.44 - GE6 -3.49361162e+03 -1.88283638e-07 9.7634e-06 0.44 - GE7 -3.49361162e+03 -9.52435192e-09 1.4015e-06 0.45 - GE8 -3.49361162e+03 -1.21422919e-10 2.2532e-07 0.44 - GE9 -3.49361162e+03 7.73394390e-13 3.9848e-08 0.46 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -4.9894218644 -0.0885779932 -0.0885779932 - -0.0885779932 -4.9894218644 0.0885779932 - -0.0885779932 0.0885779932 -4.9894218644 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -4.989422 kbar - ETOT DIFF (eV) : -0.019617 - LARGEST GRAD (eV/Angstrom) : 0.188156 - DONE(46.880163 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 8 (CELL_CHANGE# 8 IONS_CHANGE# 1) - ================================================================ - DONE(46.928625 SEC) : LOCAL POTENTIAL - DONE(46.976029 SEC) : SYMMETRY - DONE(46.976311 SEC) : INIT K-POINTS - DONE(47.165631 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49361742e+03 0.00000000e+00 2.3765e-03 0.56 - GE2 -3.49361728e+03 1.40810776e-04 7.7857e-04 0.45 - GE3 -3.49361768e+03 -4.02919918e-04 7.7868e-04 0.45 - GE4 -3.49361777e+03 -9.09439622e-05 1.2842e-04 0.45 - GE5 -3.49361777e+03 -2.78720511e-07 3.4898e-05 0.45 - GE6 -3.49361777e+03 -2.72376357e-07 2.2620e-05 0.45 - GE7 -3.49361777e+03 -9.94329966e-08 2.4074e-06 0.45 - GE8 -3.49361777e+03 -3.35653165e-10 5.4009e-07 0.45 - GE9 -3.49361777e+03 -2.62954093e-11 4.7649e-08 0.46 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -1.4749465584 -0.1823219182 -0.1823219182 - -0.1823219182 -1.4749465584 0.1823219182 - -0.1823219182 0.1823219182 -1.4749465584 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -1.474947 kbar - ETOT DIFF (eV) : -0.006152 - LARGEST GRAD (eV/Angstrom) : 0.109536 - DONE(52.492516 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 9 (CELL_CHANGE# 9 IONS_CHANGE# 1) - ================================================================ - DONE(52.540684 SEC) : LOCAL POTENTIAL - DONE(52.588249 SEC) : SYMMETRY - DONE(52.588542 SEC) : INIT K-POINTS - DONE(52.780856 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49362035e+03 0.00000000e+00 2.4512e-04 0.56 - GE2 -3.49362037e+03 -2.48329313e-05 7.2925e-05 0.46 - GE3 -3.49362037e+03 -6.55724754e-07 3.8037e-05 0.45 - GE4 -3.49362037e+03 -5.80929009e-07 1.6711e-05 0.45 - GE5 -3.49362037e+03 -2.57153635e-08 3.6612e-06 0.45 - GE6 -3.49362037e+03 -1.05026958e-09 6.0954e-07 0.45 - GE7 -3.49362037e+03 -1.85614654e-11 2.0738e-07 0.45 - GE8 -3.49362037e+03 -1.70146766e-11 2.8883e-08 0.46 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 3.0383309864 -0.2396629360 -0.2396629360 - -0.2396629360 3.0383309864 0.2396629360 - -0.2396629360 0.2396629360 3.0383309864 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 3.038331 kbar - ETOT DIFF (eV) : -0.002600 - LARGEST GRAD (eV/Angstrom) : 0.042246 - DONE(57.676677 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 10 (CELL_CHANGE# 10 IONS_CHANGE# 1) - ================================================================ - DONE(57.725190 SEC) : LOCAL POTENTIAL - DONE(57.772814 SEC) : SYMMETRY - DONE(57.773112 SEC) : INIT K-POINTS - DONE(57.962933 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49362036e+03 0.00000000e+00 1.1599e-03 0.57 - GE2 -3.49362086e+03 -4.98276549e-04 4.3942e-04 0.45 - GE3 -3.49362090e+03 -3.76626340e-05 2.0554e-04 0.45 - GE4 -3.49362091e+03 -1.25609558e-05 7.0598e-05 0.45 - GE5 -3.49362091e+03 -2.81095605e-07 2.3484e-05 0.45 - GE6 -3.49362091e+03 -3.30316744e-09 8.6682e-06 0.45 - GE7 -3.49362091e+03 -4.13704127e-08 1.6223e-06 0.45 - GE8 -3.49362091e+03 -1.33797230e-10 3.9939e-07 0.45 - GE9 -3.49362091e+03 -1.16009159e-11 4.8321e-08 0.46 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 0.5283584356 -0.0627219667 -0.0627219667 - -0.0627219667 0.5283584356 0.0627219667 - -0.0627219667 0.0627219667 0.5283584356 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.528358 kbar - ETOT DIFF (eV) : -0.000536 - LARGEST GRAD (eV/Angstrom) : 0.021633 - DONE(63.305228 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 11 (CELL_CHANGE# 11 IONS_CHANGE# 1) - ================================================================ - DONE(63.353653 SEC) : LOCAL POTENTIAL - DONE(63.401617 SEC) : SYMMETRY - DONE(63.401921 SEC) : INIT K-POINTS - DONE(63.591245 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49362094e+03 0.00000000e+00 2.8839e-04 0.56 - GE2 -3.49362096e+03 -1.42951682e-05 1.3369e-04 0.45 - GE3 -3.49362096e+03 -6.78541513e-06 4.6857e-05 0.45 - GE4 -3.49362097e+03 -4.75053637e-07 7.7109e-06 0.45 - GE5 -3.49362097e+03 -1.39033110e-08 6.3933e-06 0.45 - GE6 -3.49362097e+03 -1.42660329e-08 9.6883e-07 0.45 - GE7 -3.49362097e+03 -1.38437596e-10 1.4800e-07 0.45 - GE8 -3.49362097e+03 -2.32018317e-12 2.8530e-08 0.46 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -0.2558443455 -0.0059145397 -0.0059145397 - -0.0059145397 -0.2558443455 0.0059145397 - -0.0059145397 0.0059145397 -0.2558443455 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.255844 kbar - ETOT DIFF (eV) : -0.000057 - LARGEST GRAD (eV/Angstrom) : 0.015191 - - ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Geometry relaxation thresholds are reached within 10 steps. - ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - - TIME STATISTICS --------------------------------------------------------------------- - CLASS_NAME NAME TIME/s CALLS AVG/s PER/% --------------------------------------------------------------------- - total 68.49 115 0.60 100.00 - Driver atomic_world 68.49 1 68.49 100.00 - ESolver_KS_LCAO before_all_runners 0.98 1 0.98 1.43 - Charge atomic_rho 1.12 22 0.05 1.63 - Relax_Driver relax_driver 67.47 1 67.47 98.52 - ESolver_KS runner 55.38 11 5.03 80.86 - ESolver_KS_LCAO before_scf 3.03 11 0.28 4.42 - Symmetry_rho begin 1.01 116 0.01 1.48 - Symmetry rhog_symmetry 0.72 116 0.01 1.05 - HSolverLCAO solve 49.96 105 0.48 72.95 - HamiltLCAO updateHk 27.17 315 0.09 39.67 - OperatorLCAO init 27.17 1575 0.02 39.66 - Veff contributeHR 26.18 105 0.25 38.23 - Gint cal_gint_vl 26.18 105 0.25 38.23 - Gint hr_gint_to_hR 4.70 105 0.04 6.86 - HSolverLCAO hamiltSolvePsiK 3.12 315 0.01 4.55 - DiagoElpa elpa_solve 2.47 315 0.01 3.61 - LCAO_domain dm2rho 19.38 105 0.18 28.30 - Gint cal_gint_rho 17.17 105 0.16 25.07 - Gint dm_2d_to_gint 1.65 116 0.01 2.41 - ESolver_KS_LCAO cal_force 12.07 11 1.10 17.62 - Force_Stress_LCAO getForceStress 12.06 11 1.10 17.62 - Forces cal_force_cc 0.71 11 0.06 1.04 - Forces cal_force_scc 0.74 11 0.07 1.08 - Stress stress_loc 2.22 11 0.20 3.24 - Stress stress_cc 2.87 11 0.26 4.19 - Nonlocal cal_force_stress 1.02 11 0.09 1.49 - Gint cal_gint_fvl 3.50 11 0.32 5.12 --------------------------------------------------------------------- - - - START Time : Fri Jun 26 14:26:05 2026 - FINISH Time : Fri Jun 26 14:27:13 2026 - TOTAL Time : 68 - SEE INFORMATION IN : OUT.CaOMgO/ diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/4/str.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/4/str.out deleted file mode 100644 index 417f5ad4000..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/4/str.out +++ /dev/null @@ -1,12 +0,0 @@ -4.194000 0.000000 0.000000 -0.000000 4.194000 0.000000 -0.000000 0.000000 4.194000 --0.500000 0.000000 -0.500000 -0.000000 -0.500000 0.500000 --1.000000 1.000000 1.000000 --1.500000 0.500000 1.000000 Mg --1.000000 0.500000 1.000000 O --1.000000 0.500000 0.500000 Ca --1.000000 -0.000000 0.500000 O --0.500000 0.000000 0.500000 Ca --0.500000 -0.000000 0.000000 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/4/str_relax.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/4/str_relax.out deleted file mode 100644 index f654c6581ee..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/4/str_relax.out +++ /dev/null @@ -1,12 +0,0 @@ --2.32863532 -0 -2.32863532 -0 -2.32863532 2.32863532 --4.64173998 4.64173998 4.64173998 -1 0 0 -0 1 0 -0 0 1 -0.666666667 0.333333333 0.6758643599 Ca -0.333333333 0.666666667 0.3241356401 Ca -0 0 0 Mg -0.333333333 0.666666667 0.8510776069 O -0 0 0.5 O -0.666666667 0.333333333 0.1489223931 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/5/INPUT b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/5/INPUT deleted file mode 100644 index b2e869024c5..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/5/INPUT +++ /dev/null @@ -1,9 +0,0 @@ -INPUT_PARAMETERS -suffix CaOMgO -calculation cell-relax -ecutwfc 100 -basis_type lcao -kspacing 0.5 -scf_nmax 100 -pseudo_dir /home/chenshengjun/ABACUS-pot/apns-pseudopotentials-v1 -orbital_dir /home/chenshengjun/ABACUS-pot/apns-orbitals-efficiency-v1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/5/KPT b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/5/KPT deleted file mode 100644 index a50ead0ddd2..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/5/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -3 3 1 0 0 0 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/5/STRU b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/5/STRU deleted file mode 100644 index 0310b80a213..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/5/STRU +++ /dev/null @@ -1,38 +0,0 @@ -ATOMIC_SPECIES -Ca 40.078 Ca.upf -Mg 24.305 Mg.PD04.PBE.UPF -O 15.999 O.upf - -NUMERICAL_ORBITAL -Ca_gga_10au_100Ry_4s2p1d.orb -Mg_gga_9au_100Ry_2s1p.orb -O_gga_6au_100Ry_2s2p1d.orb - -LATTICE_CONSTANT -1.889726 - -LATTICE_VECTORS --2.097000000 0.000000000 -2.097000000 -0.000000000 -2.097000000 2.097000000 --4.194000000 4.194000000 4.194000000 - -ATOMIC_POSITIONS -Direct - -Ca -0.0 -1 -0.333333333 0.666666667 0.333333333 1 1 1 - -Mg -0.0 -2 -1.000000000 1.000000000 1.000000000 1 1 1 -0.666666667 0.333333333 0.666666667 1 1 1 - -O -0.0 -3 -0.333333333 0.666666667 0.833333333 1 1 1 -1.000000000 1.000000000 0.500000000 1 1 1 -0.666666667 0.333333333 0.166666667 1 1 1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/5/energy b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/5/energy deleted file mode 100644 index 1fc14e5332e..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/5/energy +++ /dev/null @@ -1 +0,0 @@ --2466.7855725250287833 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/5/log.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/5/log.out deleted file mode 100644 index 69461227d1b..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/5/log.out +++ /dev/null @@ -1,382 +0,0 @@ - - ABACUS v3.11.0-beta.4 - - Atomic-orbital Based Ab-initio Computation at UStc - - Website: http://abacus.ustc.edu.cn/ - Documentation: https://abacus.deepmodeling.com/ - Repository: https://github.com/abacusmodeling/abacus-develop - https://github.com/deepmodeling/abacus-develop - Commit: unknown - - Fri Jun 26 14:36:35 2026 - MAKE THE DIR : OUT.CaOMgO/ - RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz (x2) - WARNING: some of potential function is set to zero cause of less than 1e-30. - WARNING: some of potential function is set to zero cause of less than 1e-30. - WARNING: some of potential function is set to zero cause of less than 1e-30. - -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - Warning: the number of valence electrons in pseudopotential > 2 for Ca: [Ar] 4s2 - Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. - If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - - UNIFORM GRID DIM : 36 * 36 * 90 - UNIFORM GRID DIM(BIG): 9 * 9 * 45 - DONE(0.209756 SEC) : SYMMETRY - DONE(0.209858 SEC) : SETUP UNITCELL - DONE(0.349107 SEC) : INIT K-POINTS - ---------------------------------------------------------------- - Cell relaxation calculations - ---------------------------------------------------------------- - SPIN KPOINTS PROCESSES THREADS/PROC THREADS/TOTAL - 1 3 24 1 24 - ---------------------------------------------------------------- - Use Systematically Improvable Atomic bases - ---------------------------------------------------------------- - TOTAL NBASE 64 - ELEMENT ORBITALS NBASE NATOM - Ca 4s2p1d-10au 15 1 - Mg 2s1p-9au 5 2 - O 2s2p1d-6au 13 3 - ---------------------------------------------------------------- - Initial plane wave basis and FFT box - ---------------------------------------------------------------- - DONE(0.353507 SEC) : INIT PLANEWAVE - START CHARGE : ATOMIC - DONE(0.979469 SEC) : CHARGE - DONE(1.00317 SEC) : POTENTIALS - - ================================================================ - RELAX STEP: 1 (CELL_CHANGE# 1 IONS_CHANGE# 1) - ================================================================ - DONE(1.16601 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.45793894e+03 0.00000000e+00 1.7332e-01 0.64 - GE2 -2.46219883e+03 -4.25988861e+00 1.4168e-01 0.55 - GE3 -2.46500077e+03 -2.80193641e+00 2.2492e-02 0.55 - GE4 -2.46499379e+03 6.98190303e-03 1.3428e-02 0.55 - GE5 -2.46501010e+03 -1.63121636e-02 3.3742e-03 0.55 - GE6 -2.46501183e+03 -1.73605673e-03 7.6847e-04 0.61 - GE7 -2.46501188e+03 -4.14306497e-05 2.1532e-04 0.55 - GE8 -2.46501188e+03 -1.35047654e-06 5.4046e-05 0.58 - GE9 -2.46501188e+03 -3.46080069e-07 6.8958e-06 0.55 - GE10 -2.46501188e+03 -2.40100288e-09 6.9917e-07 0.55 - GE11 -2.46501188e+03 -6.72853120e-11 5.6648e-08 0.56 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 434.2558745463 12.2008568075 12.2008568075 - 12.2008568075 434.2558745463 -12.2008568075 - 12.2008568075 -12.2008568075 434.2558745463 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 434.255875 kbar - ETOT DIFF (eV) : 0.000000 - LARGEST GRAD (eV/Angstrom) : 2.061133 - DONE(8.247224 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 2 (CELL_CHANGE# 2 IONS_CHANGE# 1) - ================================================================ - DONE(8.295259 SEC) : LOCAL POTENTIAL - DONE(8.342828 SEC) : SYMMETRY - DONE(8.343120 SEC) : INIT K-POINTS - DONE(8.535268 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.46561624e+03 0.00000000e+00 3.8883e-02 0.39 - GE2 -2.46593181e+03 -3.15571191e-01 2.3724e-02 0.32 - GE3 -2.46601616e+03 -8.43526329e-02 6.2121e-03 0.31 - GE4 -2.46601727e+03 -1.10633693e-03 2.4731e-03 0.31 - GE5 -2.46601803e+03 -7.64722715e-04 1.8639e-03 0.39 - GE6 -2.46601802e+03 1.89811061e-05 7.6144e-04 0.31 - GE7 -2.46601805e+03 -3.12912242e-05 1.1759e-04 0.31 - GE8 -2.46601805e+03 -1.29441047e-06 9.1585e-06 0.31 - GE9 -2.46601805e+03 -7.65196410e-09 1.0173e-06 0.31 - GE10 -2.46601805e+03 -7.34724671e-11 2.0907e-07 0.31 - GE11 -2.46601805e+03 -5.41376073e-12 2.4805e-08 0.33 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -156.6421768830 -2.9352143407 -2.9352143407 - -2.9352143407 -156.6421768830 2.9352143407 - -2.9352143407 2.9352143407 -156.6421768830 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -156.642177 kbar - ETOT DIFF (eV) : -1.006170 - LARGEST GRAD (eV/Angstrom) : 0.549483 - DONE(13.151187 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 3 (CELL_CHANGE# 3 IONS_CHANGE# 1) - ================================================================ - DONE(13.199504 SEC) : LOCAL POTENTIAL - DONE(13.247143 SEC) : SYMMETRY - DONE(13.247469 SEC) : INIT K-POINTS - DONE(13.452292 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.46540852e+03 0.00000000e+00 5.9326e-02 0.49 - GE2 -2.46650965e+03 -1.10112840e+00 4.0629e-02 0.40 - GE3 -2.46672773e+03 -2.18083642e-01 9.1219e-03 0.40 - GE4 -2.46672592e+03 1.80905760e-03 3.1357e-03 0.40 - GE5 -2.46672709e+03 -1.16398784e-03 2.2070e-03 0.40 - GE6 -2.46672723e+03 -1.47438274e-04 6.7645e-04 0.40 - GE7 -2.46672726e+03 -2.51641850e-05 1.4280e-04 0.40 - GE8 -2.46672726e+03 -1.57970831e-06 1.1512e-05 0.40 - GE9 -2.46672726e+03 -6.31205832e-09 2.2388e-06 0.40 - GE10 -2.46672726e+03 -4.94199015e-10 1.9950e-07 0.40 - GE11 -2.46672726e+03 3.09357756e-12 4.2290e-08 0.41 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -12.6576545660 -2.0111496141 -2.0111496141 - -2.0111496141 -12.6576545660 2.0111496141 - -2.0111496141 2.0111496141 -12.6576545660 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -12.657655 kbar - ETOT DIFF (eV) : -0.709211 - LARGEST GRAD (eV/Angstrom) : 0.484248 - DONE(19.043672 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 4 (CELL_CHANGE# 4 IONS_CHANGE# 1) - ================================================================ - DONE(19.092210 SEC) : LOCAL POTENTIAL - DONE(19.139851 SEC) : SYMMETRY - DONE(19.140189 SEC) : INIT K-POINTS - DONE(19.345899 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.46666050e+03 0.00000000e+00 1.6082e-02 0.48 - GE2 -2.46671662e+03 -5.61185387e-02 7.9217e-03 0.40 - GE3 -2.46672697e+03 -1.03539626e-02 2.2440e-03 0.40 - GE4 -2.46672720e+03 -2.28453895e-04 8.5536e-04 0.40 - GE5 -2.46672726e+03 -5.73299597e-05 4.8440e-04 0.40 - GE6 -2.46672726e+03 2.10277969e-06 1.9231e-04 0.40 - GE7 -2.46672726e+03 -2.43924801e-06 2.7789e-05 0.40 - GE8 -2.46672726e+03 -6.97303983e-08 1.9909e-06 0.40 - GE9 -2.46672726e+03 -2.81515558e-10 3.0777e-07 0.40 - GE10 -2.46672726e+03 -3.09357756e-12 2.2995e-08 0.41 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -12.6576779190 -2.0111548412 -2.0111548412 - -2.0111548412 -12.6576779190 2.0111548412 - -2.0111548412 2.0111548412 -12.6576779190 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -12.657678 kbar - ETOT DIFF (eV) : -0.000000 - LARGEST GRAD (eV/Angstrom) : 0.484249 - DONE(24.508343 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 5 (CELL_CHANGE# 5 IONS_CHANGE# 1) - ================================================================ - DONE(24.556645 SEC) : LOCAL POTENTIAL - DONE(24.604713 SEC) : SYMMETRY - DONE(24.605074 SEC) : INIT K-POINTS - DONE(24.809012 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.46677291e+03 0.00000000e+00 3.4060e-03 0.49 - GE2 -2.46677299e+03 -7.97721882e-05 1.9988e-03 0.40 - GE3 -2.46677293e+03 5.90475902e-05 7.9729e-04 0.41 - GE4 -2.46677301e+03 -8.75361367e-05 1.6734e-04 0.40 - GE5 -2.46677302e+03 -8.04470150e-07 6.4921e-05 0.40 - GE6 -2.46677302e+03 -3.85736253e-07 2.3340e-05 0.40 - GE7 -2.46677302e+03 -7.47060311e-08 1.7958e-06 0.40 - GE8 -2.46677302e+03 -1.82134379e-10 9.3753e-08 0.42 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -11.2951613641 -0.9012412598 -0.9012412598 - -0.9012412598 -11.2951613641 0.9012412598 - -0.9012412598 0.9012412598 -11.2951613641 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -11.295161 kbar - ETOT DIFF (eV) : -0.045757 - LARGEST GRAD (eV/Angstrom) : 0.156550 - DONE(29.227094 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 6 (CELL_CHANGE# 6 IONS_CHANGE# 1) - ================================================================ - DONE(29.275496 SEC) : LOCAL POTENTIAL - DONE(29.323390 SEC) : SYMMETRY - DONE(29.323722 SEC) : INIT K-POINTS - DONE(29.529944 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.46677674e+03 0.00000000e+00 2.1285e-03 0.48 - GE2 -2.46677678e+03 -4.48979987e-05 1.2788e-03 0.41 - GE3 -2.46677675e+03 2.58767183e-05 5.0844e-04 0.40 - GE4 -2.46677679e+03 -3.30173995e-05 1.0424e-04 0.40 - GE5 -2.46677679e+03 -3.58242469e-07 4.3148e-05 0.40 - GE6 -2.46677679e+03 -1.81291766e-07 1.3988e-05 0.41 - GE7 -2.46677679e+03 -2.62215501e-08 1.1049e-06 0.41 - GE8 -2.46677679e+03 -7.15389811e-11 6.6497e-08 0.42 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -10.4068688951 -0.2671334555 -0.2671334555 - -0.2671334555 -10.4068688951 0.2671334555 - -0.2671334555 0.2671334555 -10.4068688951 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -10.406869 kbar - ETOT DIFF (eV) : -0.003772 - LARGEST GRAD (eV/Angstrom) : 0.178288 - DONE(33.958396 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 7 (CELL_CHANGE# 7 IONS_CHANGE# 1) - ================================================================ - DONE(34.007440 SEC) : LOCAL POTENTIAL - DONE(34.055077 SEC) : SYMMETRY - DONE(34.055398 SEC) : INIT K-POINTS - DONE(34.261004 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.46678257e+03 0.00000000e+00 1.4692e-03 0.50 - GE2 -2.46678298e+03 -4.06963716e-04 7.2056e-04 0.41 - GE3 -2.46678294e+03 3.47583841e-05 3.8558e-04 0.41 - GE4 -2.46678294e+03 1.93877522e-06 1.7769e-04 0.41 - GE5 -2.46678294e+03 -3.22804223e-06 2.9677e-05 0.41 - GE6 -2.46678294e+03 -4.01496097e-08 2.7921e-05 0.41 - GE7 -2.46678294e+03 -7.37230469e-08 1.8116e-06 0.41 - GE8 -2.46678294e+03 -2.13456852e-10 2.0937e-07 0.41 - GE9 -2.46678294e+03 -1.93348598e-12 1.5546e-08 0.42 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -3.7238463993 -0.1780986576 -0.1780986576 - -0.1780986576 -3.7238463993 0.1780986576 - -0.1780986576 0.1780986576 -3.7238463993 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -3.723846 kbar - ETOT DIFF (eV) : -0.006155 - LARGEST GRAD (eV/Angstrom) : 0.108406 - DONE(39.142865 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 8 (CELL_CHANGE# 8 IONS_CHANGE# 1) - ================================================================ - DONE(39.191154 SEC) : LOCAL POTENTIAL - DONE(39.239157 SEC) : SYMMETRY - DONE(39.239487 SEC) : INIT K-POINTS - DONE(39.446540 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.46678522e+03 0.00000000e+00 5.9688e-05 0.50 - GE2 -2.46678522e+03 -8.71502562e-07 2.5015e-05 0.41 - GE3 -2.46678522e+03 -4.54373071e-08 8.8548e-06 0.42 - GE4 -2.46678522e+03 -2.81886787e-08 5.5044e-06 0.41 - GE5 -2.46678522e+03 -1.25831267e-09 1.5784e-06 0.41 - GE6 -2.46678522e+03 1.29156863e-10 9.8176e-07 0.42 - GE7 -2.46678522e+03 -7.57926503e-11 1.0512e-07 0.42 - GE8 -2.46678522e+03 -1.93348598e-12 7.5154e-09 0.43 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 3.5101952762 -0.0513505148 -0.0513505148 - -0.0513505148 3.5101952762 0.0513505148 - -0.0513505148 0.0513505148 3.5101952762 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 3.510195 kbar - ETOT DIFF (eV) : -0.002278 - LARGEST GRAD (eV/Angstrom) : 0.033842 - DONE(43.956011 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 9 (CELL_CHANGE# 9 IONS_CHANGE# 1) - ================================================================ - DONE(44.004745 SEC) : LOCAL POTENTIAL - DONE(44.052665 SEC) : SYMMETRY - DONE(44.053002 SEC) : INIT K-POINTS - DONE(44.259309 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.46678530e+03 0.00000000e+00 1.0468e-03 0.50 - GE2 -2.46678552e+03 -2.20959870e-04 3.1932e-04 0.42 - GE3 -2.46678556e+03 -3.32177307e-05 2.4063e-04 0.42 - GE4 -2.46678556e+03 -6.78096579e-06 3.7449e-05 0.42 - GE5 -2.46678556e+03 -7.45231234e-08 2.3299e-05 0.41 - GE6 -2.46678556e+03 6.71731698e-09 1.0910e-05 0.41 - GE7 -2.46678556e+03 -8.84801852e-09 1.5335e-06 0.42 - GE8 -2.46678556e+03 -2.00309147e-10 8.9370e-08 0.42 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 0.5342151084 -0.0100102169 -0.0100102169 - -0.0100102169 0.5342151084 0.0100102169 - -0.0100102169 0.0100102169 0.5342151084 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.534215 kbar - ETOT DIFF (eV) : -0.000341 - LARGEST GRAD (eV/Angstrom) : 0.009039 - DONE(48.772745 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 10 (CELL_CHANGE# 10 IONS_CHANGE# 1) - ================================================================ - DONE(48.821056 SEC) : LOCAL POTENTIAL - DONE(48.868923 SEC) : SYMMETRY - DONE(48.869258 SEC) : INIT K-POINTS - DONE(49.076483 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.46678554e+03 0.00000000e+00 3.0672e-04 0.50 - GE2 -2.46678557e+03 -2.94620308e-05 1.4937e-04 0.41 - GE3 -2.46678557e+03 -3.67109087e-06 6.3231e-05 0.42 - GE4 -2.46678557e+03 -4.29094676e-08 2.1801e-05 0.41 - GE5 -2.46678557e+03 -2.17760792e-08 1.5539e-05 0.41 - GE6 -2.46678557e+03 6.87238255e-09 6.2340e-06 0.41 - GE7 -2.46678557e+03 -2.87393355e-09 4.5906e-07 0.41 - GE8 -2.46678557e+03 -2.04949513e-11 4.6284e-08 0.42 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -0.0814902112 -0.0009529547 -0.0009529547 - -0.0009529547 -0.0814902112 0.0009529547 - -0.0009529547 0.0009529547 -0.0814902112 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.081490 kbar - ETOT DIFF (eV) : -0.000010 - LARGEST GRAD (eV/Angstrom) : 0.008435 - - ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Geometry relaxation thresholds are reached within 9 steps. - ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - - TIME STATISTICS --------------------------------------------------------------------- - CLASS_NAME NAME TIME/s CALLS AVG/s PER/% --------------------------------------------------------------------- - total 53.57 105 0.51 100.00 - Driver atomic_world 53.57 1 53.57 100.00 - ESolver_KS_LCAO before_all_runners 0.98 1 0.98 1.82 - Charge atomic_rho 1.01 20 0.05 1.88 - Relax_Driver relax_driver 52.56 1 52.56 98.12 - ESolver_KS runner 42.54 10 4.25 79.41 - ESolver_KS_LCAO before_scf 2.86 10 0.29 5.34 - Record_adj for_2d 0.59 10 0.06 1.11 - Symmetry_rho begin 0.95 102 0.01 1.77 - Symmetry rhog_symmetry 0.70 102 0.01 1.30 - HSolverLCAO solve 37.51 92 0.41 70.03 - HamiltLCAO updateHk 20.12 276 0.07 37.56 - OperatorLCAO init 20.12 1380 0.01 37.56 - Veff contributeHR 19.44 92 0.21 36.30 - Gint cal_gint_vl 19.44 92 0.21 36.30 - Gint hr_gint_to_hR 4.06 92 0.04 7.57 - HSolverLCAO hamiltSolvePsiK 2.30 276 0.01 4.30 - DiagoElpa elpa_solve 1.82 276 0.01 3.40 - LCAO_domain dm2rho 14.87 92 0.16 27.75 - Gint cal_gint_rho 12.65 92 0.14 23.62 - Gint dm_2d_to_gint 1.02 102 0.01 1.91 - ESolver_KS_LCAO cal_force 10.00 10 1.00 18.67 - Force_Stress_LCAO getForceStress 10.00 10 1.00 18.67 - Forces cal_force_cc 0.64 10 0.06 1.20 - Forces cal_force_scc 0.67 10 0.07 1.25 - Stress stress_loc 2.00 10 0.20 3.73 - Stress stress_cc 2.59 10 0.26 4.84 - Nonlocal cal_force_stress 0.63 10 0.06 1.17 - Gint cal_gint_fvl 2.66 10 0.27 4.97 --------------------------------------------------------------------- - - - START Time : Fri Jun 26 14:36:35 2026 - FINISH Time : Fri Jun 26 14:37:28 2026 - TOTAL Time : 53 - SEE INFORMATION IN : OUT.CaOMgO/ diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/5/str.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/5/str.out deleted file mode 100644 index e8518cb798f..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/5/str.out +++ /dev/null @@ -1,12 +0,0 @@ -4.194000 0.000000 0.000000 -0.000000 4.194000 0.000000 -0.000000 0.000000 4.194000 --0.500000 0.000000 -0.500000 -0.000000 -0.500000 0.500000 --1.000000 1.000000 1.000000 --1.500000 0.500000 1.000000 Mg --1.000000 0.500000 1.000000 O --1.000000 0.500000 0.500000 Mg --1.000000 -0.000000 0.500000 O --0.500000 0.000000 0.500000 Ca --0.500000 -0.000000 0.000000 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/5/str_relax.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/5/str_relax.out deleted file mode 100644 index c605bf39b07..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/5/str_relax.out +++ /dev/null @@ -1,12 +0,0 @@ --2.2344565 0 -2.2344565 -0 -2.2344565 2.2344565 --4.45782797 4.45782797 4.45782797 -1 0 0 -0 1 0 -0 0 1 -0.333333333 0.666666667 0.333333333 Ca -0 0 0.9907779588 Mg -0.666666667 0.333333333 0.6758887082 Mg -0.333333333 0.666666667 0.833333333 O -0 0 0.5197211862 O -0.666666667 0.333333333 0.1469454808 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/53/INPUT b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/53/INPUT deleted file mode 100644 index b2e869024c5..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/53/INPUT +++ /dev/null @@ -1,9 +0,0 @@ -INPUT_PARAMETERS -suffix CaOMgO -calculation cell-relax -ecutwfc 100 -basis_type lcao -kspacing 0.5 -scf_nmax 100 -pseudo_dir /home/chenshengjun/ABACUS-pot/apns-pseudopotentials-v1 -orbital_dir /home/chenshengjun/ABACUS-pot/apns-orbitals-efficiency-v1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/53/KPT b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/53/KPT deleted file mode 100644 index 8719a39c88d..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/53/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -3 3 4 0 0 0 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/53/STRU b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/53/STRU deleted file mode 100644 index aa5bacc217e..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/53/STRU +++ /dev/null @@ -1,42 +0,0 @@ -ATOMIC_SPECIES -Ca 40.078 Ca.upf -Mg 24.305 Mg.PD04.PBE.UPF -O 15.999 O.upf - -NUMERICAL_ORBITAL -Ca_gga_10au_100Ry_4s2p1d.orb -Mg_gga_9au_100Ry_2s1p.orb -O_gga_6au_100Ry_2s2p1d.orb - -LATTICE_CONSTANT -1.889726 - -LATTICE_VECTORS --2.097000000 0.000000000 10.485000000 -2.097000000 0.000000000 10.485000000 -0.000000000 2.097000000 -10.485000000 - -ATOMIC_POSITIONS -Direct - -Ca -0.0 -3 -0.800000000 0.800000000 1.000000000 1 1 1 -0.400000000 0.400000000 1.000000000 1 1 1 -0.200000000 0.200000000 1.000000000 1 1 1 - -Mg -0.0 -2 -1.000000000 1.000000000 1.000000000 1 1 1 -0.600000000 0.600000000 1.000000000 1 1 1 - -O -0.0 -5 -0.900000000 0.900000000 1.000000000 1 1 1 -0.700000000 0.700000000 1.000000000 1 1 1 -0.500000000 0.500000000 1.000000000 1 1 1 -0.300000000 0.300000000 1.000000000 1 1 1 -0.100000000 0.100000000 1.000000000 1 1 1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/53/energy b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/53/energy deleted file mode 100644 index c3bcf74ed56..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/53/energy +++ /dev/null @@ -1 +0,0 @@ --5480.3591118956446735 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/53/log.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/53/log.out deleted file mode 100644 index 9447e0dc1b0..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/53/log.out +++ /dev/null @@ -1,667 +0,0 @@ - - ABACUS v3.11.0-beta.4 - - Atomic-orbital Based Ab-initio Computation at UStc - - Website: http://abacus.ustc.edu.cn/ - Documentation: https://abacus.deepmodeling.com/ - Repository: https://github.com/abacusmodeling/abacus-develop - https://github.com/deepmodeling/abacus-develop - Commit: unknown - - Fri Jun 26 15:03:14 2026 - MAKE THE DIR : OUT.CaOMgO/ - RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz (x2) - WARNING: some of potential function is set to zero cause of less than 1e-30. - WARNING: some of potential function is set to zero cause of less than 1e-30. - WARNING: some of potential function is set to zero cause of less than 1e-30. - -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - Warning: the number of valence electrons in pseudopotential > 2 for Ca: [Ar] 4s2 - Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. - If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - - UNIFORM GRID DIM : 135 * 135 * 135 - UNIFORM GRID DIM(BIG): 45 * 45 * 45 - DONE(0.226874 SEC) : SYMMETRY - DONE(0.226986 SEC) : SETUP UNITCELL - DONE(0.365518 SEC) : INIT K-POINTS - ---------------------------------------------------------------- - Cell relaxation calculations - ---------------------------------------------------------------- - SPIN KPOINTS PROCESSES THREADS/PROC THREADS/TOTAL - 1 14 24 1 24 - ---------------------------------------------------------------- - Use Systematically Improvable Atomic bases - ---------------------------------------------------------------- - TOTAL NBASE 120 - ELEMENT ORBITALS NBASE NATOM - Ca 4s2p1d-10au 15 3 - Mg 2s1p-9au 5 2 - O 2s2p1d-6au 13 5 - ---------------------------------------------------------------- - Initial plane wave basis and FFT box - ---------------------------------------------------------------- - DONE(0.399122 SEC) : INIT PLANEWAVE - START CHARGE : ATOMIC - DONE(1.06896 SEC) : CHARGE - DONE(1.12408 SEC) : POTENTIALS - - ================================================================ - RELAX STEP: 1 (CELL_CHANGE# 1 IONS_CHANGE# 1) - ================================================================ - DONE(2.79708 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -5.46156719e+03 0.00000000e+00 1.4602e-01 13.71 - GE2 -5.46669980e+03 -5.13261108e+00 1.3865e-01 13.52 - GE3 -5.47411375e+03 -7.41395445e+00 2.0547e-02 13.49 - GE4 -5.47417163e+03 -5.78814958e-02 1.5118e-02 13.50 - GE5 -5.47418953e+03 -1.79001714e-02 5.1707e-03 13.52 - GE6 -5.47419731e+03 -7.77576853e-03 1.0868e-03 13.51 - GE7 -5.47419732e+03 -1.25625622e-05 5.1139e-04 13.52 - GE8 -5.47419735e+03 -2.39021805e-05 2.5947e-04 13.49 - GE9 -5.47419736e+03 -1.83533155e-05 1.0764e-04 13.50 - GE10 -5.47419737e+03 -1.31237603e-06 2.3076e-05 13.56 - GE11 -5.47419737e+03 -2.76207752e-07 2.1489e-06 13.55 - GE12 -5.47419737e+03 -4.33874253e-10 1.7149e-07 13.52 - GE13 -5.47419737e+03 -3.09357756e-12 5.0168e-08 13.46 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 724.6655263757 -0.0000000000 -0.0000000000 - 0.0000000000 724.6655263757 0.0000000000 - -0.0000000000 0.0000000000 704.2945682875 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 717.875207 kbar - ETOT DIFF (eV) : 0.000000 - LARGEST GRAD (eV/Angstrom) : 2.230947 - DONE(191.337045 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 2 (CELL_CHANGE# 2 IONS_CHANGE# 1) - ================================================================ - DONE(191.419891 SEC) : LOCAL POTENTIAL - DONE(191.467084 SEC) : SYMMETRY - DONE(191.467498 SEC) : INIT K-POINTS - DONE(193.122100 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -5.47643273e+03 0.00000000e+00 3.6185e-03 12.35 - GE2 -5.47643672e+03 -3.99201631e-03 2.0984e-03 12.20 - GE3 -5.47643797e+03 -1.24954770e-03 6.1105e-04 12.20 - GE4 -5.47643820e+03 -2.29451554e-04 3.0121e-04 12.21 - GE5 -5.47643820e+03 3.30734996e-06 1.5866e-04 12.24 - GE6 -5.47643820e+03 -2.30823113e-06 5.3879e-05 12.23 - GE7 -5.47643820e+03 -1.33944174e-06 1.0017e-05 12.24 - GE8 -5.47643820e+03 -1.86024553e-08 2.8124e-06 12.22 - GE9 -5.47643820e+03 -2.55220149e-09 6.5854e-07 12.23 - GE10 -5.47643820e+03 -2.81515558e-10 1.2220e-07 12.22 - GE11 -5.47643820e+03 -2.62954093e-11 2.4700e-08 12.20 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 513.2932344973 -0.0000000000 0.0000000000 - 0.0000000000 513.2932344973 0.0000000000 - 0.0000000000 -0.0000000000 489.5728439720 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 505.386438 kbar - ETOT DIFF (eV) : -2.240833 - LARGEST GRAD (eV/Angstrom) : 1.689148 - DONE(339.565594 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 3 (CELL_CHANGE# 3 IONS_CHANGE# 1) - ================================================================ - DONE(339.648286 SEC) : LOCAL POTENTIAL - DONE(339.695534 SEC) : SYMMETRY - DONE(339.695940 SEC) : INIT K-POINTS - DONE(341.176681 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -5.47975980e+03 0.00000000e+00 6.1524e-03 9.11 - GE2 -5.47977076e+03 -1.09605185e-02 3.5689e-03 9.05 - GE3 -5.47977366e+03 -2.90566532e-03 9.7961e-04 9.03 - GE4 -5.47977402e+03 -3.59556528e-04 7.7610e-04 9.03 - GE5 -5.47977397e+03 5.16423570e-05 4.1519e-04 9.03 - GE6 -5.47977392e+03 5.22073835e-05 2.4610e-04 9.04 - GE7 -5.47977394e+03 -2.71060743e-05 2.0257e-05 9.03 - GE8 -5.47977394e+03 -3.23727424e-08 8.1540e-06 9.03 - GE9 -5.47977394e+03 -1.07022316e-08 4.4797e-06 9.05 - GE10 -5.47977394e+03 -9.80973445e-09 5.0785e-07 9.04 - GE11 -5.47977394e+03 -5.64577905e-11 6.5717e-08 9.03 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 112.0286511605 -0.0000000000 0.0000000000 - 0.0000000000 112.0286511605 0.0000000000 - -0.0000000000 -0.0000000000 85.4123879915 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 103.156563 kbar - ETOT DIFF (eV) : -3.335746 - LARGEST GRAD (eV/Angstrom) : 0.786749 - DONE(449.647316 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 4 (CELL_CHANGE# 4 IONS_CHANGE# 1) - ================================================================ - DONE(449.730210 SEC) : LOCAL POTENTIAL - DONE(449.777727 SEC) : SYMMETRY - DONE(449.778124 SEC) : INIT K-POINTS - DONE(451.167004 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -5.48003682e+03 0.00000000e+00 6.7993e-03 8.25 - GE2 -5.48004828e+03 -1.14639588e-02 4.6582e-03 8.10 - GE3 -5.48005356e+03 -5.27378181e-03 1.1936e-03 8.13 - GE4 -5.48005433e+03 -7.76085102e-04 7.8066e-04 8.14 - GE5 -5.48005430e+03 3.69508381e-05 4.6892e-04 8.16 - GE6 -5.48005419e+03 1.01553028e-04 2.8507e-04 8.12 - GE7 -5.48005424e+03 -4.46181788e-05 2.9557e-05 8.12 - GE8 -5.48005424e+03 -2.61540328e-07 1.5265e-05 8.15 - GE9 -5.48005424e+03 -4.58220708e-08 6.0163e-06 8.14 - GE10 -5.48005424e+03 -2.05421284e-08 5.2436e-07 8.16 - GE11 -5.48005424e+03 -1.54678878e-12 7.9538e-08 8.14 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 29.6906558614 0.0000000000 0.0000000000 - 0.0000000000 29.6906558614 0.0000000000 - -0.0000000000 0.0000000000 3.5926462655 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 20.991319 kbar - ETOT DIFF (eV) : -0.280294 - LARGEST GRAD (eV/Angstrom) : 0.776465 - DONE(548.977990 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 5 (CELL_CHANGE# 5 IONS_CHANGE# 1) - ================================================================ - DONE(549.060704 SEC) : LOCAL POTENTIAL - DONE(549.108090 SEC) : SYMMETRY - DONE(549.108532 SEC) : INIT K-POINTS - DONE(550.415188 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -5.47973079e+03 0.00000000e+00 3.4997e-03 6.86 - GE2 -5.47973489e+03 -4.09937367e-03 2.9874e-03 6.72 - GE3 -5.47973735e+03 -2.46331493e-03 6.6123e-04 6.70 - GE4 -5.47973734e+03 1.73958920e-05 2.7267e-04 6.71 - GE5 -5.47973734e+03 -2.79406280e-06 2.2244e-04 6.72 - GE6 -5.47973732e+03 1.49961683e-05 1.1211e-04 6.72 - GE7 -5.47973733e+03 -6.58050815e-06 1.0565e-05 6.71 - GE8 -5.47973733e+03 8.28073374e-09 9.2378e-06 6.72 - GE9 -5.47973733e+03 -1.60123575e-08 2.3624e-06 6.72 - GE10 -5.47973733e+03 -3.47872797e-09 3.8112e-07 6.75 - GE11 -5.47973733e+03 -4.87238466e-11 4.0518e-08 6.70 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -83.8444017283 0.0000000000 0.0000000000 - 0.0000000000 -83.8444017283 0.0000000000 - 0.0000000000 0.0000000000 -107.3648180394 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -91.684540 kbar - ETOT DIFF (eV) : 0.316910 - LARGEST GRAD (eV/Angstrom) : 0.772996 - DONE(631.473321 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 6 (CELL_CHANGE# 6 IONS_CHANGE# 1) - ================================================================ - DONE(631.556042 SEC) : LOCAL POTENTIAL - DONE(631.603407 SEC) : SYMMETRY - DONE(631.603843 SEC) : INIT K-POINTS - DONE(632.956439 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -5.47990401e+03 0.00000000e+00 7.5446e-03 7.13 - GE2 -5.47992699e+03 -2.29799342e-02 5.9407e-03 7.00 - GE3 -5.47993676e+03 -9.76871478e-03 1.6132e-03 7.01 - GE4 -5.47993657e+03 1.94009332e-04 7.9692e-04 7.03 - GE5 -5.47993654e+03 2.57532706e-05 5.0856e-04 7.01 - GE6 -5.47993646e+03 7.60050607e-05 2.6692e-04 7.03 - GE7 -5.47993650e+03 -3.84210848e-05 2.2535e-05 7.01 - GE8 -5.47993650e+03 4.73820073e-08 1.9666e-05 7.02 - GE9 -5.47993650e+03 -6.97748685e-08 4.7489e-06 7.02 - GE10 -5.47993650e+03 -1.33920973e-08 9.2598e-07 7.02 - GE11 -5.47993650e+03 -3.37973349e-10 7.3894e-08 7.01 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -62.8413230052 0.0000000000 -0.0000000000 - 0.0000000000 -62.8413230052 0.0000000000 - 0.0000000000 0.0000000000 -85.7402121818 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -70.474286 kbar - ETOT DIFF (eV) : -0.199173 - LARGEST GRAD (eV/Angstrom) : 0.694697 - DONE(717.539777 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 7 (CELL_CHANGE# 7 IONS_CHANGE# 1) - ================================================================ - DONE(717.622453 SEC) : LOCAL POTENTIAL - DONE(717.669802 SEC) : SYMMETRY - DONE(717.670249 SEC) : INIT K-POINTS - DONE(719.037047 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -5.48018902e+03 0.00000000e+00 1.7576e-03 7.98 - GE2 -5.48019008e+03 -1.05901297e-03 1.3095e-03 7.87 - GE3 -5.48019032e+03 -2.42759290e-04 4.9564e-04 7.85 - GE4 -5.48019030e+03 1.42768620e-05 2.4078e-04 7.85 - GE5 -5.48019031e+03 -2.94429698e-06 1.3535e-04 8.05 - GE6 -5.48019031e+03 -4.17715801e-06 2.8101e-05 7.84 - GE7 -5.48019031e+03 -3.86768347e-07 3.9776e-06 7.86 - GE8 -5.48019031e+03 -2.36194647e-09 3.0437e-06 7.86 - GE9 -5.48019031e+03 -2.96519409e-09 6.2092e-07 7.84 - GE10 -5.48019031e+03 -7.50192559e-11 1.3329e-07 7.86 - GE11 -5.48019031e+03 -1.46944934e-11 1.5726e-08 7.83 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -0.1516312274 0.0000000000 0.0000000000 - 0.0000000000 -0.1516312274 0.0000000000 - 0.0000000000 -0.0000000000 -16.9966966572 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -5.766653 kbar - ETOT DIFF (eV) : -0.253809 - LARGEST GRAD (eV/Angstrom) : 0.457277 - DONE(813.676870 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 8 (CELL_CHANGE# 8 IONS_CHANGE# 1) - ================================================================ - DONE(813.759595 SEC) : LOCAL POTENTIAL - DONE(813.807074 SEC) : SYMMETRY - DONE(813.807535 SEC) : INIT K-POINTS - DONE(815.196950 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -5.48019384e+03 0.00000000e+00 2.4610e-03 8.17 - GE2 -5.48019606e+03 -2.22066033e-03 1.9315e-03 8.02 - GE3 -5.48019669e+03 -6.28228222e-04 6.9796e-04 8.00 - GE4 -5.48019667e+03 2.05884903e-05 3.0124e-04 8.02 - GE5 -5.48019667e+03 -2.19415159e-06 1.9667e-04 8.01 - GE6 -5.48019668e+03 -8.15966503e-06 3.7837e-05 8.03 - GE7 -5.48019668e+03 -6.92966787e-07 5.7139e-06 8.01 - GE8 -5.48019668e+03 -5.20030388e-09 4.5811e-06 8.03 - GE9 -5.48019668e+03 -7.37354212e-09 8.9856e-07 8.02 - GE10 -5.48019668e+03 -2.08043091e-10 1.7928e-07 8.04 - GE11 -5.48019668e+03 -5.41376073e-12 2.0606e-08 8.02 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 14.9289261002 0.0000000000 -0.0000000000 - 0.0000000000 14.9289261002 0.0000000000 - 0.0000000000 0.0000000000 0.3593191585 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 10.072390 kbar - ETOT DIFF (eV) : -0.006368 - LARGEST GRAD (eV/Angstrom) : 0.505135 - DONE(911.677534 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 9 (CELL_CHANGE# 9 IONS_CHANGE# 1) - ================================================================ - DONE(911.760392 SEC) : LOCAL POTENTIAL - DONE(911.807705 SEC) : SYMMETRY - DONE(911.808142 SEC) : INIT K-POINTS - DONE(913.187297 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -5.48022338e+03 0.00000000e+00 1.3246e-03 8.17 - GE2 -5.48022384e+03 -4.51725848e-04 6.6332e-04 8.00 - GE3 -5.48022397e+03 -1.33830950e-04 2.1983e-04 8.02 - GE4 -5.48022398e+03 -1.06535503e-05 1.1182e-04 8.01 - GE5 -5.48022398e+03 -5.27055129e-07 6.6028e-05 8.01 - GE6 -5.48022398e+03 3.12824110e-06 4.2758e-05 8.01 - GE7 -5.48022398e+03 -1.13710089e-06 4.3684e-06 8.01 - GE8 -5.48022398e+03 5.36813046e-09 2.6465e-06 8.03 - GE9 -5.48022398e+03 -2.51430516e-09 6.1518e-07 8.01 - GE10 -5.48022398e+03 -2.21190796e-10 1.3648e-07 8.04 - GE11 -5.48022398e+03 1.70146766e-11 1.6933e-08 8.01 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 13.7989622329 0.0000000000 -0.0000000000 - 0.0000000000 13.7989622329 0.0000000000 - 0.0000000000 0.0000000000 2.0166128613 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 9.871512 kbar - ETOT DIFF (eV) : -0.027299 - LARGEST GRAD (eV/Angstrom) : 0.481013 - DONE(1009.611045 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 10 (CELL_CHANGE# 10 IONS_CHANGE# 1) - ================================================================ - DONE(1009.693856 SEC) : LOCAL POTENTIAL - DONE(1009.741031 SEC) : SYMMETRY - DONE(1009.741454 SEC) : INIT K-POINTS - DONE(1011.124353 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -5.48028776e+03 0.00000000e+00 2.4656e-03 8.09 - GE2 -5.48028857e+03 -8.11157327e-04 7.1600e-04 7.99 - GE3 -5.48028873e+03 -1.63091834e-04 4.2903e-04 7.98 - GE4 -5.48028883e+03 -9.98382019e-05 1.0226e-04 7.99 - GE5 -5.48028884e+03 -2.78572174e-06 2.9536e-05 7.96 - GE6 -5.48028884e+03 1.86106533e-07 1.3971e-05 8.00 - GE7 -5.48028884e+03 -3.01701152e-09 1.0399e-05 7.99 - GE8 -5.48028884e+03 -9.87856655e-09 2.9669e-06 8.45 - GE9 -5.48028884e+03 -5.29543139e-09 2.3991e-07 8.01 - GE10 -5.48028884e+03 -2.16550429e-11 1.2347e-07 8.00 - GE11 -5.48028884e+03 -1.08275215e-11 1.7766e-08 7.99 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 10.6380759704 0.0000000000 0.0000000000 - 0.0000000000 10.6380759704 0.0000000000 - 0.0000000000 -0.0000000000 9.4325616465 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 10.236238 kbar - ETOT DIFF (eV) : -0.064858 - LARGEST GRAD (eV/Angstrom) : 0.411700 - DONE(1107.698663 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 11 (CELL_CHANGE# 11 IONS_CHANGE# 1) - ================================================================ - DONE(1107.781502 SEC) : LOCAL POTENTIAL - DONE(1107.829405 SEC) : SYMMETRY - DONE(1107.829831 SEC) : INIT K-POINTS - DONE(1109.190928 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -5.48031352e+03 0.00000000e+00 3.9001e-03 8.10 - GE2 -5.48031556e+03 -2.04363089e-03 1.4011e-03 7.95 - GE3 -5.48031663e+03 -1.06938818e-03 6.9451e-04 7.93 - GE4 -5.48031687e+03 -2.40733117e-04 1.4485e-04 7.94 - GE5 -5.48031688e+03 -5.81162188e-06 8.4017e-05 7.94 - GE6 -5.48031688e+03 -1.19734677e-06 3.2380e-05 7.95 - GE7 -5.48031688e+03 -1.01934154e-07 1.0901e-05 7.96 - GE8 -5.48031688e+03 -2.30641675e-08 3.7883e-06 7.95 - GE9 -5.48031688e+03 3.66047565e-09 2.7611e-06 7.97 - GE10 -5.48031688e+03 -3.40293532e-09 1.7548e-07 7.99 - GE11 -5.48031688e+03 -6.18715512e-12 2.4164e-08 7.92 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 5.3021591291 0.0000000000 0.0000000000 - 0.0000000000 5.3021591291 -0.0000000000 - -0.0000000000 0.0000000000 38.0722879054 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 16.225535 kbar - ETOT DIFF (eV) : -0.028043 - LARGEST GRAD (eV/Angstrom) : 0.531907 - DONE(1204.888141 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 12 (CELL_CHANGE# 12 IONS_CHANGE# 1) - ================================================================ - DONE(1204.971871 SEC) : LOCAL POTENTIAL - DONE(1205.019098 SEC) : SYMMETRY - DONE(1205.019513 SEC) : INIT K-POINTS - DONE(1206.389541 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -5.48030380e+03 0.00000000e+00 1.0349e-02 8.14 - GE2 -5.48031848e+03 -1.46741880e-02 3.3959e-03 8.01 - GE3 -5.48032373e+03 -5.25087947e-03 1.8464e-03 7.99 - GE4 -5.48032546e+03 -1.72964714e-03 3.6941e-04 8.00 - GE5 -5.48032549e+03 -3.42367327e-05 1.2681e-04 7.99 - GE6 -5.48032549e+03 3.55868999e-06 7.5093e-05 8.00 - GE7 -5.48032549e+03 -4.92029644e-07 3.2156e-05 7.99 - GE8 -5.48032549e+03 -1.08569878e-07 1.0922e-05 8.01 - GE9 -5.48032549e+03 -7.62798887e-08 5.8628e-07 8.03 - GE10 -5.48032549e+03 -5.80045793e-11 2.5101e-07 8.00 - GE11 -5.48032549e+03 -3.17091700e-11 6.8627e-08 7.99 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 7.1048777294 0.0000000000 0.0000000000 - 0.0000000000 7.1048777294 0.0000000000 - 0.0000000000 -0.0000000000 25.1003281092 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 13.103361 kbar - ETOT DIFF (eV) : -0.008608 - LARGEST GRAD (eV/Angstrom) : 0.330956 - DONE(1302.662078 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 13 (CELL_CHANGE# 13 IONS_CHANGE# 1) - ================================================================ - DONE(1302.744903 SEC) : LOCAL POTENTIAL - DONE(1302.792295 SEC) : SYMMETRY - DONE(1302.792723 SEC) : INIT K-POINTS - DONE(1304.151129 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -5.48033271e+03 0.00000000e+00 3.4236e-03 8.04 - GE2 -5.48033479e+03 -2.07979850e-03 1.2035e-03 7.92 - GE3 -5.48033530e+03 -5.11957468e-04 6.0204e-04 7.90 - GE4 -5.48033547e+03 -1.72817444e-04 1.6693e-04 7.91 - GE5 -5.48033548e+03 -5.75879904e-06 7.3405e-05 7.94 - GE6 -5.48033547e+03 2.69787109e-06 4.5609e-05 7.92 - GE7 -5.48033547e+03 -2.14715938e-07 1.9797e-05 8.11 - GE8 -5.48033547e+03 -7.64755575e-08 5.5332e-06 7.93 - GE9 -5.48033547e+03 -1.43951898e-08 1.0251e-06 7.93 - GE10 -5.48033547e+03 -7.25443938e-10 2.5488e-07 7.94 - GE11 -5.48033547e+03 -2.86155924e-11 3.6041e-08 7.93 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 2.9525920861 0.0000000000 0.0000000000 - 0.0000000000 2.9525920861 0.0000000000 - 0.0000000000 -0.0000000000 16.8516161854 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 7.585600 kbar - ETOT DIFF (eV) : -0.009986 - LARGEST GRAD (eV/Angstrom) : 0.279479 - DONE(1399.671741 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 14 (CELL_CHANGE# 14 IONS_CHANGE# 1) - ================================================================ - DONE(1399.754472 SEC) : LOCAL POTENTIAL - DONE(1399.801931 SEC) : SYMMETRY - DONE(1399.802367 SEC) : INIT K-POINTS - DONE(1401.164092 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -5.48034782e+03 0.00000000e+00 1.4183e-03 7.90 - GE2 -5.48034845e+03 -6.33389151e-04 5.7756e-04 7.74 - GE3 -5.48034850e+03 -4.66671875e-05 3.2778e-04 7.75 - GE4 -5.48034852e+03 -2.23911442e-05 1.2946e-04 7.74 - GE5 -5.48034852e+03 -4.85395080e-06 8.6953e-05 7.77 - GE6 -5.48034852e+03 5.66911081e-06 5.6512e-05 8.31 - GE7 -5.48034852e+03 -1.77072745e-06 9.1184e-06 7.77 - GE8 -5.48034852e+03 1.18097323e-09 3.4936e-06 7.81 - GE9 -5.48034852e+03 -4.83139476e-09 7.4439e-07 7.76 - GE10 -5.48034852e+03 -4.80277916e-10 8.7553e-08 7.75 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -8.8034562740 0.0000000000 -0.0000000000 - 0.0000000000 -8.8034562740 0.0000000000 - -0.0000000000 0.0000000000 -5.4661847448 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -7.691032 kbar - ETOT DIFF (eV) : -0.013047 - LARGEST GRAD (eV/Angstrom) : 0.159970 - DONE(1487.391302 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 15 (CELL_CHANGE# 15 IONS_CHANGE# 1) - ================================================================ - DONE(1487.473927 SEC) : LOCAL POTENTIAL - DONE(1487.520972 SEC) : SYMMETRY - DONE(1487.521372 SEC) : INIT K-POINTS - DONE(1488.882405 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -5.48035166e+03 0.00000000e+00 1.7083e-03 7.90 - GE2 -5.48035253e+03 -8.75598536e-04 8.3863e-04 7.77 - GE3 -5.48035265e+03 -1.21635482e-04 4.0151e-04 7.75 - GE4 -5.48035267e+03 -1.28057537e-05 1.7408e-04 7.77 - GE5 -5.48035267e+03 -5.32079022e-06 1.3064e-04 7.77 - GE6 -5.48035266e+03 1.22739476e-05 8.2141e-05 7.78 - GE7 -5.48035266e+03 -4.56148630e-06 5.7811e-06 7.76 - GE8 -5.48035266e+03 1.27347120e-08 4.1306e-06 7.77 - GE9 -5.48035266e+03 -6.56689177e-09 8.6527e-07 7.76 - GE10 -5.48035266e+03 -6.61252204e-10 1.3433e-07 7.76 - GE11 -5.48035266e+03 -7.73394390e-12 2.2868e-08 7.75 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -5.7535828185 0.0000000000 0.0000000000 - 0.0000000000 -5.7535828185 0.0000000000 - 0.0000000000 -0.0000000000 -4.1371307096 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -5.214765 kbar - ETOT DIFF (eV) : -0.004144 - LARGEST GRAD (eV/Angstrom) : 0.118675 - DONE(1582.375829 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 16 (CELL_CHANGE# 16 IONS_CHANGE# 1) - ================================================================ - DONE(1582.461117 SEC) : LOCAL POTENTIAL - DONE(1582.508633 SEC) : SYMMETRY - DONE(1582.509067 SEC) : INIT K-POINTS - DONE(1583.867845 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -5.48035682e+03 0.00000000e+00 1.0890e-03 7.99 - GE2 -5.48035718e+03 -3.61122539e-04 3.4093e-04 7.86 - GE3 -5.48035721e+03 -3.01303194e-05 2.0940e-04 7.86 - GE4 -5.48035723e+03 -2.44704653e-05 6.3908e-05 7.89 - GE5 -5.48035724e+03 -2.32588386e-06 1.9262e-05 7.86 - GE6 -5.48035724e+03 -8.64871479e-08 1.1318e-05 7.88 - GE7 -5.48035724e+03 2.91546483e-08 5.0205e-06 7.86 - GE8 -5.48035724e+03 -7.22582379e-09 2.1381e-06 7.89 - GE9 -5.48035724e+03 5.48336623e-10 9.8251e-07 7.87 - GE10 -5.48035724e+03 -5.10440298e-10 4.5437e-08 7.86 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 2.5716599043 0.0000000000 0.0000000000 - 0.0000000000 2.5716599043 -0.0000000000 - 0.0000000000 -0.0000000000 -0.0574467390 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 1.695291 kbar - ETOT DIFF (eV) : -0.004572 - LARGEST GRAD (eV/Angstrom) : 0.081688 - DONE(1670.706667 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 17 (CELL_CHANGE# 17 IONS_CHANGE# 1) - ================================================================ - DONE(1670.789416 SEC) : LOCAL POTENTIAL - DONE(1670.836699 SEC) : SYMMETRY - DONE(1670.837111 SEC) : INIT K-POINTS - DONE(1672.202421 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -5.48035738e+03 0.00000000e+00 1.5419e-03 8.00 - GE2 -5.48035801e+03 -6.30959841e-04 5.5523e-04 7.84 - GE3 -5.48035813e+03 -1.23386675e-04 2.9337e-04 7.85 - GE4 -5.48035818e+03 -4.61838555e-05 8.0176e-05 7.85 - GE5 -5.48035818e+03 -3.03571761e-06 3.6475e-05 7.85 - GE6 -5.48035818e+03 -5.85287860e-07 1.0506e-05 7.85 - GE7 -5.48035818e+03 3.00618400e-09 3.3868e-06 7.85 - GE8 -5.48035818e+03 -1.82366397e-09 2.1081e-06 7.86 - GE9 -5.48035818e+03 2.11136669e-10 9.4763e-07 7.85 - GE10 -5.48035818e+03 -3.54214631e-10 8.6707e-08 7.85 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 2.0221050648 0.0000000000 0.0000000000 - 0.0000000000 2.0221050648 0.0000000000 - -0.0000000000 0.0000000000 0.2143711114 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 1.419527 kbar - ETOT DIFF (eV) : -0.000943 - LARGEST GRAD (eV/Angstrom) : 0.058385 - DONE(1758.867728 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 18 (CELL_CHANGE# 18 IONS_CHANGE# 1) - ================================================================ - DONE(1758.950434 SEC) : LOCAL POTENTIAL - DONE(1758.997824 SEC) : SYMMETRY - DONE(1758.998323 SEC) : INIT K-POINTS - DONE(1760.359660 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -5.48035897e+03 0.00000000e+00 5.9013e-04 7.96 - GE2 -5.48035904e+03 -7.69491231e-05 2.1507e-04 7.82 - GE3 -5.48035906e+03 -1.11833130e-05 1.1335e-04 7.82 - GE4 -5.48035906e+03 -5.02280136e-06 3.8029e-05 7.83 - GE5 -5.48035906e+03 -3.86798510e-07 2.2181e-05 7.84 - GE6 -5.48035906e+03 2.10135896e-07 1.2450e-05 7.82 - GE7 -5.48035906e+03 -3.64841070e-08 3.8671e-06 7.84 - GE8 -5.48035906e+03 -3.67594354e-09 1.0456e-06 7.82 - GE9 -5.48035906e+03 -1.17555947e-10 4.4060e-07 7.82 - GE10 -5.48035906e+03 -1.19876130e-10 4.7990e-08 7.83 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 0.7892639940 0.0000000000 0.0000000000 - 0.0000000000 0.7892639940 -0.0000000000 - -0.0000000000 0.0000000000 0.9883475160 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.855625 kbar - ETOT DIFF (eV) : -0.000881 - LARGEST GRAD (eV/Angstrom) : 0.018405 - DONE(1846.733210 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 19 (CELL_CHANGE# 19 IONS_CHANGE# 1) - ================================================================ - DONE(1846.815858 SEC) : LOCAL POTENTIAL - DONE(1846.863156 SEC) : SYMMETRY - DONE(1846.863646 SEC) : INIT K-POINTS - DONE(1848.222201 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -5.48035880e+03 0.00000000e+00 1.0450e-03 7.95 - GE2 -5.48035907e+03 -2.70511161e-04 3.9623e-04 7.81 - GE3 -5.48035910e+03 -2.92777047e-05 2.0288e-04 7.81 - GE4 -5.48035911e+03 -1.56327886e-05 7.7834e-05 7.81 - GE5 -5.48035911e+03 -1.39658786e-06 4.5914e-05 7.80 - GE6 -5.48035911e+03 1.22500180e-06 2.6724e-05 7.82 - GE7 -5.48035911e+03 -3.37012019e-07 5.6285e-06 7.82 - GE8 -5.48035911e+03 -1.41067137e-09 1.9365e-06 7.81 - GE9 -5.48035911e+03 -2.83835741e-09 1.6051e-07 7.84 - GE10 -5.48035911e+03 7.73394390e-12 4.4641e-08 7.78 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -0.3139479055 0.0000000000 0.0000000000 - 0.0000000000 -0.3139479055 0.0000000000 - 0.0000000000 0.0000000000 -0.1136158317 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.247171 kbar - ETOT DIFF (eV) : -0.000051 - LARGEST GRAD (eV/Angstrom) : 0.004067 - - ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Geometry relaxation thresholds are reached within 18 steps. - ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - - TIME STATISTICS -------------------------------------------------------------------- - CLASS_NAME NAME TIME/s CALLS AVG/s PER/% -------------------------------------------------------------------- - total 1934.46 195 9.92 100.00 - Driver atomic_world 1934.46 1 1934.46 100.00 - Relax_Driver relax_driver 1933.33 1 1933.33 99.94 - ESolver_KS runner 1774.96 19 93.42 91.75 - ESolver_KS_LCAO before_scf 28.96 19 1.52 1.50 - Potential cal_veff 38.78 225 0.17 2.00 - PotXC cal_veff 33.78 225 0.15 1.75 - XC_Functional v_xc 39.03 263 0.15 2.02 - HSolverLCAO solve 1689.47 206 8.20 87.34 - HamiltLCAO updateHk 950.20 2884 0.33 49.12 - OperatorLCAO init 950.19 14420 0.07 49.12 - Veff contributeHR 945.62 206 4.59 48.88 - Gint cal_gint_vl 945.62 206 4.59 48.88 - HSolverLCAO hamiltSolvePsiK 46.96 2884 0.02 2.43 - DiagoElpa elpa_solve 41.57 2884 0.01 2.15 - LCAO_domain dm2rho 688.61 206 3.34 35.60 - Gint cal_gint_rho 679.92 206 3.30 35.15 - ESolver_KS_LCAO cal_force 158.31 19 8.33 8.18 - Force_Stress_LCAO getForceStress 158.30 19 8.33 8.18 - Gint cal_gint_fvl 126.78 19 6.67 6.55 -------------------------------------------------------------------- - - - START Time : Fri Jun 26 15:03:14 2026 - FINISH Time : Fri Jun 26 15:35:28 2026 - TOTAL Time : 1934 - SEE INFORMATION IN : OUT.CaOMgO/ diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/53/str.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/53/str.out deleted file mode 100644 index d96367f52f7..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/53/str.out +++ /dev/null @@ -1,16 +0,0 @@ -4.194000 0.000000 0.000000 -0.000000 4.194000 0.000000 -0.000000 0.000000 4.194000 --0.500000 -0.000000 2.500000 -0.500000 -0.000000 2.500000 --0.000000 0.500000 -2.500000 -0.000000 0.500000 2.500000 Mg --0.000000 0.500000 2.000000 O --0.000000 0.500000 1.500000 Ca --0.000000 0.500000 1.000000 O --0.000000 0.500000 0.500000 Mg --0.000000 0.500000 -0.000000 O --0.000000 0.500000 -0.500000 Ca --0.000000 0.500000 -1.000000 O --0.000000 0.500000 -1.500000 Ca --0.000000 0.500000 -2.000000 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/53/str_relax.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/53/str_relax.out deleted file mode 100644 index 63d9634ed5d..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/53/str_relax.out +++ /dev/null @@ -1,16 +0,0 @@ --2.3382031 0 11.4571525 -2.3382031 0 11.4571525 -0 2.3382031 -11.4571525 -1 0 0 -0 1 0 -0 0 1 -0.8 0.8 0 Ca -0.4072776763 0.4072776763 0 Ca -0.1927223237 0.1927223237 0 Ca -0.0045501549 0.0045501549 0 Mg -0.5954498451 0.5954498451 0 Mg -0.9088979803 0.9088979803 0 O -0.6911020197 0.6911020197 0 O -0.5063062934 0.5063062934 0 O -0.3 0.3 0 O -0.0936937066 0.0936937066 0 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/6/INPUT b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/6/INPUT index b2e869024c5..d97a6af3930 100644 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/6/INPUT +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/6/INPUT @@ -5,5 +5,5 @@ ecutwfc 100 basis_type lcao kspacing 0.5 scf_nmax 100 -pseudo_dir /home/chenshengjun/ABACUS-pot/apns-pseudopotentials-v1 -orbital_dir /home/chenshengjun/ABACUS-pot/apns-orbitals-efficiency-v1 +pseudo_dir ../../../../../tests/PP_ORB/PP +orbital_dir ../../../../../tests/PP_ORB/ORB diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/6/log.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/6/log.out index 44b40838bf5..893c44b5a97 100644 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/6/log.out +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/6/log.out @@ -9,7 +9,7 @@ https://github.com/deepmodeling/abacus-develop Commit: unknown - Fri Jun 26 14:21:22 2026 + Tue Jun 30 13:53:50 2026 MAKE THE DIR : OUT.CaOMgO/ RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz (x2) WARNING: some of potential function is set to zero cause of less than 1e-30. @@ -24,9 +24,9 @@ UNIFORM GRID DIM : 64 * 64 * 64 UNIFORM GRID DIM(BIG): 16 * 16 * 16 - DONE(0.213349 SEC) : SYMMETRY - DONE(0.213445 SEC) : SETUP UNITCELL - DONE(0.351812 SEC) : INIT K-POINTS + DONE(0.223795 SEC) : SYMMETRY + DONE(0.223893 SEC) : SETUP UNITCELL + DONE(0.362275 SEC) : INIT K-POINTS ---------------------------------------------------------------- Cell relaxation calculations ---------------------------------------------------------------- @@ -43,27 +43,27 @@ ---------------------------------------------------------------- Initial plane wave basis and FFT box ---------------------------------------------------------------- - DONE(0.357507 SEC) : INIT PLANEWAVE + DONE(0.369444 SEC) : INIT PLANEWAVE START CHARGE : ATOMIC - DONE(1.00323 SEC) : CHARGE - DONE(1.03682 SEC) : POTENTIALS + DONE(1.01615 SEC) : CHARGE + DONE(1.04975 SEC) : POTENTIALS ================================================================ RELAX STEP: 1 (CELL_CHANGE# 1 IONS_CHANGE# 1) ================================================================ - DONE(1.2504 SEC) : INIT SCF + DONE(1.26261 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.48168771e+03 0.00000000e+00 1.4037e-01 1.86 - GE2 -3.48546869e+03 -3.78098169e+00 1.3001e-01 1.76 - GE3 -3.48947909e+03 -4.01040363e+00 1.7161e-02 1.73 + GE1 -3.48168771e+03 0.00000000e+00 1.4037e-01 1.83 + GE2 -3.48546869e+03 -3.78098169e+00 1.3001e-01 1.77 + GE3 -3.48947909e+03 -4.01040363e+00 1.7161e-02 1.72 GE4 -3.48946675e+03 1.23430550e-02 7.2078e-03 1.74 - GE5 -3.48947601e+03 -9.25679322e-03 1.3024e-03 1.76 - GE6 -3.48947629e+03 -2.77172332e-04 5.2983e-04 1.74 - GE7 -3.48947632e+03 -3.71033979e-05 1.5410e-04 1.74 - GE8 -3.48947633e+03 -5.24572997e-06 3.6575e-05 1.73 - GE9 -3.48947633e+03 -5.18878030e-08 1.0649e-05 1.73 - GE10 -3.48947633e+03 -1.79520306e-08 7.7966e-07 1.74 - GE11 -3.48947633e+03 -7.96596222e-11 5.4946e-08 1.78 + GE5 -3.48947601e+03 -9.25679322e-03 1.3024e-03 1.74 + GE6 -3.48947629e+03 -2.77172332e-04 5.2983e-04 1.73 + GE7 -3.48947632e+03 -3.71033979e-05 1.5410e-04 1.79 + GE8 -3.48947633e+03 -5.24572997e-06 3.6575e-05 1.71 + GE9 -3.48947633e+03 -5.18878030e-08 1.0649e-05 1.71 + GE10 -3.48947633e+03 -1.79520306e-08 7.7966e-07 1.83 + GE11 -3.48947633e+03 -7.96596222e-11 5.4946e-08 1.71 ---------------------------------------------------------------- Stress_x Stress_y Stress_z ---------------------------------------------------------------- @@ -74,26 +74,26 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 787.051288 kbar ETOT DIFF (eV) : 0.000000 LARGEST GRAD (eV/Angstrom) : 2.114580 - DONE(22.728107 SEC) : SETUP UNITCELL + DONE(22.697296 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 2 (CELL_CHANGE# 2 IONS_CHANGE# 1) ================================================================ - DONE(22.820106 SEC) : LOCAL POTENTIAL - DONE(22.867589 SEC) : SYMMETRY - DONE(22.867950 SEC) : INIT K-POINTS - DONE(23.183441 SEC) : INIT SCF + DONE(22.789499 SEC) : LOCAL POTENTIAL + DONE(22.836711 SEC) : SYMMETRY + DONE(22.837073 SEC) : INIT K-POINTS + DONE(23.159376 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49331982e+03 0.00000000e+00 1.2596e-02 1.29 - GE2 -3.49335563e+03 -3.58043030e-02 2.8578e-03 1.20 - GE3 -3.49335623e+03 -6.05503862e-04 1.3851e-03 1.21 - GE4 -3.49335697e+03 -7.39264119e-04 7.6886e-04 1.21 - GE5 -3.49335714e+03 -1.71311608e-04 1.3705e-04 1.19 + GE1 -3.49331982e+03 0.00000000e+00 1.2596e-02 1.33 + GE2 -3.49335563e+03 -3.58043030e-02 2.8578e-03 1.17 + GE3 -3.49335623e+03 -6.05503862e-04 1.3851e-03 1.18 + GE4 -3.49335697e+03 -7.39264119e-04 7.6886e-04 1.20 + GE5 -3.49335714e+03 -1.71311608e-04 1.3705e-04 1.29 GE6 -3.49335715e+03 -4.34416016e-06 6.2488e-05 1.19 - GE7 -3.49335715e+03 -1.42237979e-06 1.0193e-05 1.19 + GE7 -3.49335715e+03 -1.42237979e-06 1.0193e-05 1.20 GE8 -3.49335715e+03 -6.99612565e-09 1.9813e-06 1.19 - GE9 -3.49335715e+03 -6.34183400e-11 2.4200e-07 1.20 - GE10 -3.49335715e+03 -3.86697195e-12 2.1590e-08 1.21 + GE9 -3.49335715e+03 -6.34183400e-11 2.4200e-07 1.40 + GE10 -3.49335715e+03 -3.86697195e-12 2.1590e-08 1.19 ---------------------------------------------------------------- Stress_x Stress_y Stress_z ---------------------------------------------------------------- @@ -104,26 +104,26 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 109.627023 kbar ETOT DIFF (eV) : -3.880821 LARGEST GRAD (eV/Angstrom) : 0.581304 - DONE(37.657282 SEC) : SETUP UNITCELL + DONE(37.904012 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 3 (CELL_CHANGE# 3 IONS_CHANGE# 1) ================================================================ - DONE(37.749983 SEC) : LOCAL POTENTIAL - DONE(37.797349 SEC) : SYMMETRY - DONE(37.797709 SEC) : INIT K-POINTS - DONE(38.108066 SEC) : INIT SCF + DONE(37.996421 SEC) : LOCAL POTENTIAL + DONE(38.044140 SEC) : SYMMETRY + DONE(38.044497 SEC) : INIT K-POINTS + DONE(38.361576 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49351353e+03 0.00000000e+00 1.0293e-02 1.19 - GE2 -3.49353586e+03 -2.23309699e-02 2.4382e-03 1.07 + GE1 -3.49351353e+03 0.00000000e+00 1.0293e-02 1.17 + GE2 -3.49353586e+03 -2.23309699e-02 2.4382e-03 1.18 GE3 -3.49353630e+03 -4.41305906e-04 1.3723e-03 1.10 - GE4 -3.49353713e+03 -8.21865092e-04 5.5195e-04 1.09 - GE5 -3.49353721e+03 -8.23617153e-05 8.1390e-05 1.09 - GE6 -3.49353721e+03 -5.69753460e-07 1.2655e-05 1.08 - GE7 -3.49353721e+03 -5.46789834e-09 3.6943e-06 1.09 - GE8 -3.49353721e+03 -1.74323096e-09 2.6135e-06 1.10 - GE9 -3.49353721e+03 -1.27996772e-09 2.2200e-07 1.09 - GE10 -3.49353721e+03 -3.86697195e-12 2.0361e-08 1.12 + GE4 -3.49353713e+03 -8.21865092e-04 5.5195e-04 1.06 + GE5 -3.49353721e+03 -8.23617153e-05 8.1390e-05 1.07 + GE6 -3.49353721e+03 -5.69753460e-07 1.2655e-05 1.06 + GE7 -3.49353721e+03 -5.46789834e-09 3.6943e-06 1.06 + GE8 -3.49353721e+03 -1.74323096e-09 2.6135e-06 1.07 + GE9 -3.49353721e+03 -1.27996772e-09 2.2200e-07 1.07 + GE10 -3.49353721e+03 -3.86697195e-12 2.0361e-08 1.11 ---------------------------------------------------------------- Stress_x Stress_y Stress_z ---------------------------------------------------------------- @@ -134,25 +134,25 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 32.055951 kbar ETOT DIFF (eV) : -0.180061 LARGEST GRAD (eV/Angstrom) : 0.388090 - DONE(51.435511 SEC) : SETUP UNITCELL + DONE(51.638572 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 4 (CELL_CHANGE# 4 IONS_CHANGE# 1) ================================================================ - DONE(51.528188 SEC) : LOCAL POTENTIAL - DONE(51.575258 SEC) : SYMMETRY - DONE(51.575589 SEC) : INIT K-POINTS - DONE(51.878975 SEC) : INIT SCF + DONE(51.731382 SEC) : LOCAL POTENTIAL + DONE(51.778817 SEC) : SYMMETRY + DONE(51.779186 SEC) : INIT K-POINTS + DONE(52.089361 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s GE1 -3.49341481e+03 0.00000000e+00 3.2981e-03 1.01 - GE2 -3.49341718e+03 -2.36370415e-03 2.8038e-03 0.91 - GE3 -3.49341853e+03 -1.35489452e-03 5.1237e-04 0.91 - GE4 -3.49341854e+03 -1.22958300e-05 1.0921e-04 0.91 + GE2 -3.49341718e+03 -2.36370415e-03 2.8038e-03 0.92 + GE3 -3.49341853e+03 -1.35489452e-03 5.1237e-04 0.92 + GE4 -3.49341854e+03 -1.22958300e-05 1.0921e-04 0.92 GE5 -3.49341854e+03 -1.62969047e-06 2.6893e-05 0.91 GE6 -3.49341854e+03 -1.49710592e-07 1.9064e-05 0.91 GE7 -3.49341854e+03 -9.32945653e-08 3.3345e-06 0.91 GE8 -3.49341854e+03 -1.07347141e-09 5.9987e-07 0.91 - GE9 -3.49341854e+03 -7.73394390e-12 6.9168e-08 0.92 + GE9 -3.49341854e+03 -7.73394390e-12 6.9168e-08 0.91 ---------------------------------------------------------------- Stress_x Stress_y Stress_z ---------------------------------------------------------------- @@ -163,26 +163,26 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -76.792829 kbar ETOT DIFF (eV) : 0.118665 LARGEST GRAD (eV/Angstrom) : 0.131619 - DONE(62.353652 SEC) : SETUP UNITCELL + DONE(62.562816 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 5 (CELL_CHANGE# 5 IONS_CHANGE# 1) ================================================================ - DONE(62.446145 SEC) : LOCAL POTENTIAL - DONE(62.493424 SEC) : SYMMETRY - DONE(62.493803 SEC) : INIT K-POINTS - DONE(62.802350 SEC) : INIT SCF + DONE(62.655172 SEC) : LOCAL POTENTIAL + DONE(62.702441 SEC) : SYMMETRY + DONE(62.702796 SEC) : INIT K-POINTS + DONE(63.017392 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49352946e+03 0.00000000e+00 9.9646e-03 1.14 - GE2 -3.49355245e+03 -2.29918854e-02 7.1672e-03 1.03 - GE3 -3.49356273e+03 -1.02791622e-02 1.3433e-03 1.02 - GE4 -3.49356274e+03 -1.03135839e-05 3.9598e-04 1.03 - GE5 -3.49356276e+03 -2.51036859e-05 7.2199e-05 1.04 - GE6 -3.49356276e+03 -4.32683999e-07 3.8293e-05 1.05 - GE7 -3.49356276e+03 -4.52494496e-07 1.1601e-05 1.04 + GE1 -3.49352946e+03 0.00000000e+00 9.9646e-03 1.12 + GE2 -3.49355245e+03 -2.29918854e-02 7.1672e-03 1.01 + GE3 -3.49356273e+03 -1.02791622e-02 1.3433e-03 1.01 + GE4 -3.49356274e+03 -1.03135839e-05 3.9598e-04 1.01 + GE5 -3.49356276e+03 -2.51036859e-05 7.2199e-05 1.02 + GE6 -3.49356276e+03 -4.32683999e-07 3.8293e-05 1.02 + GE7 -3.49356276e+03 -4.52494496e-07 1.1601e-05 1.02 GE8 -3.49356276e+03 -2.47973443e-08 1.6429e-06 1.03 - GE9 -3.49356276e+03 -4.40834802e-11 2.3617e-07 1.04 - GE10 -3.49356276e+03 -3.09357756e-12 1.8571e-08 1.03 + GE9 -3.49356276e+03 -4.40834802e-11 2.3617e-07 1.01 + GE10 -3.49356276e+03 -3.09357756e-12 1.8571e-08 1.02 ---------------------------------------------------------------- Stress_x Stress_y Stress_z ---------------------------------------------------------------- @@ -193,26 +193,26 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -7.472681 kbar ETOT DIFF (eV) : -0.144218 LARGEST GRAD (eV/Angstrom) : 0.283465 - DONE(75.526701 SEC) : SETUP UNITCELL + DONE(75.537849 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 6 (CELL_CHANGE# 6 IONS_CHANGE# 1) ================================================================ - DONE(75.619436 SEC) : LOCAL POTENTIAL - DONE(75.666735 SEC) : SYMMETRY - DONE(75.667092 SEC) : INIT K-POINTS - DONE(75.976895 SEC) : INIT SCF + DONE(75.630600 SEC) : LOCAL POTENTIAL + DONE(75.677855 SEC) : SYMMETRY + DONE(75.678224 SEC) : INIT K-POINTS + DONE(75.992344 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s GE1 -3.49356346e+03 0.00000000e+00 4.8587e-03 1.15 GE2 -3.49356894e+03 -5.48475685e-03 3.2842e-03 1.03 - GE3 -3.49357131e+03 -2.36152972e-03 6.4036e-04 1.03 - GE4 -3.49357131e+03 -2.42222096e-06 2.1158e-04 1.03 - GE5 -3.49357131e+03 -6.60852513e-06 5.4704e-05 1.03 - GE6 -3.49357131e+03 -9.06931759e-07 3.1653e-05 1.03 + GE3 -3.49357131e+03 -2.36152972e-03 6.4036e-04 1.02 + GE4 -3.49357131e+03 -2.42222096e-06 2.1158e-04 1.02 + GE5 -3.49357131e+03 -6.60852513e-06 5.4704e-05 1.02 + GE6 -3.49357131e+03 -9.06931759e-07 3.1653e-05 1.02 GE7 -3.49357132e+03 -2.51180710e-07 4.5951e-06 1.03 GE8 -3.49357132e+03 -1.90719057e-09 7.8286e-07 1.03 GE9 -3.49357132e+03 -1.08275215e-11 1.0570e-07 1.02 - GE10 -3.49357132e+03 3.09357756e-12 7.8770e-09 1.04 + GE10 -3.49357132e+03 3.09357756e-12 7.8770e-09 1.03 ---------------------------------------------------------------- Stress_x Stress_y Stress_z ---------------------------------------------------------------- @@ -223,25 +223,25 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -6.264908 kbar ETOT DIFF (eV) : -0.008553 LARGEST GRAD (eV/Angstrom) : 0.235610 - DONE(88.682728 SEC) : SETUP UNITCELL + DONE(88.645624 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 7 (CELL_CHANGE# 7 IONS_CHANGE# 1) ================================================================ - DONE(88.775314 SEC) : LOCAL POTENTIAL - DONE(88.822503 SEC) : SYMMETRY - DONE(88.822858 SEC) : INIT K-POINTS - DONE(89.131480 SEC) : INIT SCF + DONE(88.738183 SEC) : LOCAL POTENTIAL + DONE(88.785445 SEC) : SYMMETRY + DONE(88.785833 SEC) : INIT K-POINTS + DONE(89.101036 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s GE1 -3.49358527e+03 0.00000000e+00 2.0608e-03 1.14 - GE2 -3.49358619e+03 -9.25013110e-04 8.1363e-04 1.03 - GE3 -3.49358636e+03 -1.68349987e-04 4.2227e-04 1.04 + GE2 -3.49358619e+03 -9.25013110e-04 8.1363e-04 1.02 + GE3 -3.49358636e+03 -1.68349987e-04 4.2227e-04 1.02 GE4 -3.49358641e+03 -5.02941558e-05 8.4423e-05 1.03 GE5 -3.49358641e+03 -1.67500829e-06 4.8254e-05 1.03 - GE6 -3.49358641e+03 -7.97327853e-07 1.3919e-05 1.04 - GE7 -3.49358641e+03 -3.58924603e-08 2.2863e-06 1.05 - GE8 -3.49358641e+03 -3.30239405e-10 3.0543e-07 1.04 - GE9 -3.49358641e+03 -4.64036634e-12 2.6818e-08 1.05 + GE6 -3.49358641e+03 -7.97327853e-07 1.3919e-05 1.02 + GE7 -3.49358641e+03 -3.58924603e-08 2.2863e-06 1.02 + GE8 -3.49358641e+03 -3.30239405e-10 3.0543e-07 1.02 + GE9 -3.49358641e+03 -4.64036634e-12 2.6818e-08 1.03 ---------------------------------------------------------------- Stress_x Stress_y Stress_z ---------------------------------------------------------------- @@ -252,25 +252,25 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -1.932260 kbar ETOT DIFF (eV) : -0.015096 LARGEST GRAD (eV/Angstrom) : 0.084454 - DONE(100.889157 SEC) : SETUP UNITCELL + DONE(100.708883 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 8 (CELL_CHANGE# 8 IONS_CHANGE# 1) ================================================================ - DONE(100.981632 SEC) : LOCAL POTENTIAL - DONE(101.028799 SEC) : SYMMETRY - DONE(101.029111 SEC) : INIT K-POINTS - DONE(101.341267 SEC) : INIT SCF + DONE(100.801563 SEC) : LOCAL POTENTIAL + DONE(100.848824 SEC) : SYMMETRY + DONE(100.849188 SEC) : INIT K-POINTS + DONE(101.164813 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49358445e+03 0.00000000e+00 3.0180e-03 1.16 - GE2 -3.49358635e+03 -1.90121831e-03 1.2457e-03 1.04 - GE3 -3.49358679e+03 -4.33983034e-04 6.0660e-04 1.05 - GE4 -3.49358689e+03 -9.95531666e-05 1.2079e-04 1.04 - GE5 -3.49358689e+03 -3.28147914e-06 7.7198e-05 1.04 + GE1 -3.49358445e+03 0.00000000e+00 3.0180e-03 1.14 + GE2 -3.49358635e+03 -1.90121831e-03 1.2457e-03 1.02 + GE3 -3.49358679e+03 -4.33983034e-04 6.0660e-04 1.03 + GE4 -3.49358689e+03 -9.95531666e-05 1.2079e-04 1.03 + GE5 -3.49358689e+03 -3.28147914e-06 7.7198e-05 1.03 GE6 -3.49358689e+03 -2.00867770e-06 1.9399e-05 1.04 - GE7 -3.49358689e+03 -6.58924287e-08 3.2618e-06 1.03 - GE8 -3.49358689e+03 -6.43464133e-10 4.2469e-07 1.07 - GE9 -3.49358689e+03 -1.08275215e-11 3.5893e-08 1.05 + GE7 -3.49358689e+03 -6.58924287e-08 3.2618e-06 1.04 + GE8 -3.49358689e+03 -6.43464133e-10 4.2469e-07 1.03 + GE9 -3.49358689e+03 -1.08275215e-11 3.5893e-08 1.04 ---------------------------------------------------------------- Stress_x Stress_y Stress_z ---------------------------------------------------------------- @@ -281,23 +281,23 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.903822 kbar ETOT DIFF (eV) : -0.000480 LARGEST GRAD (eV/Angstrom) : 0.074007 - DONE(113.138333 SEC) : SETUP UNITCELL + DONE(112.865801 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 9 (CELL_CHANGE# 9 IONS_CHANGE# 1) ================================================================ - DONE(113.231016 SEC) : LOCAL POTENTIAL - DONE(113.278313 SEC) : SYMMETRY - DONE(113.278679 SEC) : INIT K-POINTS - DONE(113.586826 SEC) : INIT SCF + DONE(112.958246 SEC) : LOCAL POTENTIAL + DONE(113.005516 SEC) : SYMMETRY + DONE(113.005868 SEC) : INIT K-POINTS + DONE(113.322801 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49358730e+03 0.00000000e+00 2.5276e-04 1.15 - GE2 -3.49358731e+03 -5.07734809e-06 1.1214e-04 1.05 - GE3 -3.49358731e+03 -5.37966641e-06 5.1938e-05 1.04 - GE4 -3.49358732e+03 -6.32212791e-07 6.1310e-06 1.04 - GE5 -3.49358732e+03 -6.49264591e-09 3.7289e-06 1.05 - GE6 -3.49358732e+03 -3.96132607e-09 1.2950e-06 1.05 - GE7 -3.49358732e+03 -2.85382530e-10 1.9735e-07 1.09 + GE1 -3.49358730e+03 0.00000000e+00 2.5276e-04 1.13 + GE2 -3.49358731e+03 -5.07734809e-06 1.1214e-04 1.03 + GE3 -3.49358731e+03 -5.37966641e-06 5.1938e-05 1.03 + GE4 -3.49358732e+03 -6.32212791e-07 6.1310e-06 1.02 + GE5 -3.49358732e+03 -6.49264591e-09 3.7289e-06 1.04 + GE6 -3.49358732e+03 -3.96132607e-09 1.2950e-06 1.02 + GE7 -3.49358732e+03 -2.85382530e-10 1.9735e-07 1.23 GE8 -3.49358732e+03 -2.32018317e-12 4.6221e-08 1.07 ---------------------------------------------------------------- Stress_x Stress_y Stress_z @@ -309,24 +309,24 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 1.312006 kbar ETOT DIFF (eV) : -0.000424 LARGEST GRAD (eV/Angstrom) : 0.051602 - DONE(124.403535 SEC) : SETUP UNITCELL + DONE(124.197061 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 10 (CELL_CHANGE# 10 IONS_CHANGE# 1) ================================================================ - DONE(124.495986 SEC) : LOCAL POTENTIAL - DONE(124.543463 SEC) : SYMMETRY - DONE(124.543834 SEC) : INIT K-POINTS - DONE(124.855244 SEC) : INIT SCF + DONE(124.289926 SEC) : LOCAL POTENTIAL + DONE(124.337084 SEC) : SYMMETRY + DONE(124.337398 SEC) : INIT K-POINTS + DONE(124.651592 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49358780e+03 0.00000000e+00 3.8876e-04 1.17 - GE2 -3.49358780e+03 7.77153087e-08 2.3724e-04 1.05 - GE3 -3.49358783e+03 -3.10578350e-05 7.9734e-05 1.05 - GE4 -3.49358783e+03 -9.42177662e-07 1.6199e-05 1.06 - GE5 -3.49358783e+03 -6.36604124e-08 8.2295e-06 1.05 - GE6 -3.49358783e+03 -1.50672695e-08 1.8476e-06 1.05 - GE7 -3.49358783e+03 -2.98530235e-10 1.7443e-07 1.05 - GE8 -3.49358783e+03 0.00000000e+00 1.0688e-08 1.05 + GE1 -3.49358780e+03 0.00000000e+00 3.8876e-04 1.24 + GE2 -3.49358780e+03 7.77153087e-08 2.3724e-04 1.03 + GE3 -3.49358783e+03 -3.10578350e-05 7.9734e-05 1.04 + GE4 -3.49358783e+03 -9.42177662e-07 1.6199e-05 1.04 + GE5 -3.49358783e+03 -6.36604124e-08 8.2295e-06 1.04 + GE6 -3.49358783e+03 -1.50672695e-08 1.8476e-06 1.16 + GE7 -3.49358783e+03 -2.98530235e-10 1.7443e-07 1.04 + GE8 -3.49358783e+03 0.00000000e+00 1.0688e-08 1.04 ---------------------------------------------------------------- Stress_x Stress_y Stress_z ---------------------------------------------------------------- @@ -337,23 +337,23 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.401012 kbar ETOT DIFF (eV) : -0.000519 LARGEST GRAD (eV/Angstrom) : 0.035054 - DONE(135.682805 SEC) : SETUP UNITCELL + DONE(135.656369 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 11 (CELL_CHANGE# 11 IONS_CHANGE# 1) ================================================================ - DONE(135.775353 SEC) : LOCAL POTENTIAL - DONE(135.822668 SEC) : SYMMETRY - DONE(135.823031 SEC) : INIT K-POINTS - DONE(136.132539 SEC) : INIT SCF + DONE(135.748525 SEC) : LOCAL POTENTIAL + DONE(135.795564 SEC) : SYMMETRY + DONE(135.795893 SEC) : INIT K-POINTS + DONE(136.115295 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49358815e+03 0.00000000e+00 6.2349e-05 1.15 - GE2 -3.49358815e+03 -7.94485629e-07 2.7432e-05 1.05 - GE3 -3.49358815e+03 -2.50326882e-07 1.1730e-05 1.04 - GE4 -3.49358815e+03 -3.43858880e-08 2.6757e-06 1.05 - GE5 -3.49358815e+03 -1.61794106e-09 1.8882e-06 1.04 - GE6 -3.49358815e+03 -1.14153012e-09 3.6210e-07 1.04 - GE7 -3.49358815e+03 -1.93348598e-11 6.3493e-08 1.05 + GE1 -3.49358815e+03 0.00000000e+00 6.2349e-05 1.13 + GE2 -3.49358815e+03 -7.94485629e-07 2.7432e-05 1.03 + GE3 -3.49358815e+03 -2.50326882e-07 1.1730e-05 1.03 + GE4 -3.49358815e+03 -3.43858880e-08 2.6757e-06 1.02 + GE5 -3.49358815e+03 -1.61794106e-09 1.8882e-06 1.14 + GE6 -3.49358815e+03 -1.14153012e-09 3.6210e-07 1.03 + GE7 -3.49358815e+03 -1.93348598e-11 6.3493e-08 1.03 ---------------------------------------------------------------- Stress_x Stress_y Stress_z ---------------------------------------------------------------- @@ -364,21 +364,21 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.655336 kbar ETOT DIFF (eV) : -0.000314 LARGEST GRAD (eV/Angstrom) : 0.015454 - DONE(145.849438 SEC) : SETUP UNITCELL + DONE(145.860867 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 12 (CELL_CHANGE# 12 IONS_CHANGE# 1) ================================================================ - DONE(145.942179 SEC) : LOCAL POTENTIAL - DONE(145.989232 SEC) : SYMMETRY - DONE(145.989571 SEC) : INIT K-POINTS - DONE(146.298616 SEC) : INIT SCF + DONE(145.961709 SEC) : LOCAL POTENTIAL + DONE(146.008773 SEC) : SYMMETRY + DONE(146.009115 SEC) : INIT K-POINTS + DONE(146.316076 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49358815e+03 0.00000000e+00 3.4808e-04 1.16 - GE2 -3.49358818e+03 -2.58445304e-05 1.6791e-04 1.05 + GE1 -3.49358815e+03 0.00000000e+00 3.4808e-04 1.15 + GE2 -3.49358818e+03 -2.58445304e-05 1.6791e-04 1.04 GE3 -3.49358819e+03 -8.89743378e-06 6.2177e-05 1.04 - GE4 -3.49358819e+03 -7.75737775e-07 1.4396e-05 1.05 - GE5 -3.49358819e+03 -4.48460471e-08 1.0222e-05 1.04 + GE4 -3.49358819e+03 -7.75737775e-07 1.4396e-05 1.10 + GE5 -3.49358819e+03 -4.48460471e-08 1.0222e-05 1.09 GE6 -3.49358819e+03 -3.42551843e-08 2.0503e-06 1.04 GE7 -3.49358819e+03 -6.05567808e-10 3.4086e-07 1.04 GE8 -3.49358819e+03 -5.41376073e-12 3.8069e-08 1.05 @@ -392,23 +392,23 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.148209 kbar ETOT DIFF (eV) : -0.000037 LARGEST GRAD (eV/Angstrom) : 0.012883 - DONE(157.040406 SEC) : SETUP UNITCELL + DONE(157.131433 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 13 (CELL_CHANGE# 13 IONS_CHANGE# 1) ================================================================ - DONE(157.133381 SEC) : LOCAL POTENTIAL - DONE(157.180609 SEC) : SYMMETRY - DONE(157.180960 SEC) : INIT K-POINTS - DONE(157.489009 SEC) : INIT SCF + DONE(157.224140 SEC) : LOCAL POTENTIAL + DONE(157.271595 SEC) : SYMMETRY + DONE(157.271963 SEC) : INIT K-POINTS + DONE(157.587528 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49358819e+03 0.00000000e+00 2.7202e-05 1.15 - GE2 -3.49358819e+03 -1.12723006e-07 8.4749e-06 1.04 - GE3 -3.49358819e+03 -1.55684291e-08 5.5419e-06 1.05 - GE4 -3.49358819e+03 -1.28360267e-08 1.2113e-06 1.05 + GE1 -3.49358819e+03 0.00000000e+00 2.7202e-05 1.14 + GE2 -3.49358819e+03 -1.12723006e-07 8.4749e-06 1.03 + GE3 -3.49358819e+03 -1.55684291e-08 5.5419e-06 1.10 + GE4 -3.49358819e+03 -1.28360267e-08 1.2113e-06 1.06 GE5 -3.49358819e+03 -3.82056829e-10 3.4085e-07 1.04 - GE6 -3.49358819e+03 -2.70688037e-11 1.8865e-07 1.05 - GE7 -3.49358819e+03 -2.32018317e-12 3.6045e-08 1.07 + GE6 -3.49358819e+03 -2.70688037e-11 1.8865e-07 1.04 + GE7 -3.49358819e+03 -2.32018317e-12 3.6045e-08 1.04 ---------------------------------------------------------------- Stress_x Stress_y Stress_z ---------------------------------------------------------------- @@ -419,23 +419,23 @@ TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.617130 kbar ETOT DIFF (eV) : -0.000005 LARGEST GRAD (eV/Angstrom) : 0.011382 - DONE(167.241779 SEC) : SETUP UNITCELL + DONE(167.372009 SEC) : SETUP UNITCELL ================================================================ RELAX STEP: 14 (CELL_CHANGE# 14 IONS_CHANGE# 1) ================================================================ - DONE(167.334336 SEC) : LOCAL POTENTIAL - DONE(167.381694 SEC) : SYMMETRY - DONE(167.382050 SEC) : INIT K-POINTS - DONE(167.690811 SEC) : INIT SCF + DONE(167.464751 SEC) : LOCAL POTENTIAL + DONE(167.511822 SEC) : SYMMETRY + DONE(167.512156 SEC) : INIT K-POINTS + DONE(167.826055 SEC) : INIT SCF ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49358822e+03 0.00000000e+00 8.0664e-05 1.15 - GE2 -3.49358822e+03 -1.61772529e-06 4.4545e-05 1.04 - GE3 -3.49358822e+03 -5.24652966e-07 1.1966e-05 1.05 - GE4 -3.49358822e+03 -1.84392691e-08 3.5796e-06 1.04 - GE5 -3.49358822e+03 -1.98685019e-09 7.6490e-07 1.05 - GE6 -3.49358822e+03 -1.12142187e-10 4.6510e-07 1.04 - GE7 -3.49358822e+03 -6.26449456e-11 8.7701e-08 1.05 + GE1 -3.49358822e+03 0.00000000e+00 8.0664e-05 1.14 + GE2 -3.49358822e+03 -1.61772529e-06 4.4545e-05 1.03 + GE3 -3.49358822e+03 -5.24652966e-07 1.1966e-05 1.11 + GE4 -3.49358822e+03 -1.84392691e-08 3.5796e-06 1.05 + GE5 -3.49358822e+03 -1.98685019e-09 7.6490e-07 1.03 + GE6 -3.49358822e+03 -1.12142187e-10 4.6510e-07 1.03 + GE7 -3.49358822e+03 -6.26449456e-11 8.7701e-08 1.04 ---------------------------------------------------------------- Stress_x Stress_y Stress_z ---------------------------------------------------------------- @@ -455,34 +455,34 @@ ----------------------------------------------------------------- CLASS_NAME NAME TIME/s CALLS AVG/s PER/% ----------------------------------------------------------------- - total 177.40 145 1.22 100.00 - Driver atomic_world 177.40 1 177.40 100.00 - Charge atomic_rho 2.55 28 0.09 1.44 - Relax_Driver relax_driver 176.36 1 176.36 99.41 - ESolver_KS runner 145.95 14 10.43 82.27 - ESolver_KS_LCAO before_scf 6.05 14 0.43 3.41 - Potential cal_veff 1.90 137 0.01 1.07 - XC_Functional v_xc 2.00 165 0.01 1.13 - HSolverLCAO solve 134.65 123 1.09 75.90 - HamiltLCAO updateHk 68.48 1230 0.06 38.60 - OperatorLCAO init 68.47 6150 0.01 38.60 - Veff contributeHR 66.97 123 0.54 37.75 - Gint cal_gint_vl 66.97 123 0.54 37.75 - Gint hr_gint_to_hR 8.77 123 0.07 4.94 - HSolverLCAO hamiltSolvePsiK 11.14 1230 0.01 6.28 - DiagoElpa elpa_solve 9.45 1230 0.01 5.33 - LCAO_domain dm2rho 54.05 123 0.44 30.47 - Gint cal_gint_rho 49.44 123 0.40 27.87 - Gint dm_2d_to_gint 1.95 137 0.01 1.10 - ESolver_KS_LCAO cal_force 30.38 14 2.17 17.13 - Force_Stress_LCAO getForceStress 30.38 14 2.17 17.13 - Stress stress_loc 5.15 14 0.37 2.90 - Stress stress_cc 6.74 14 0.48 3.80 - Gint cal_gint_fvl 11.86 14 0.85 6.68 + total 177.62 145 1.22 100.00 + Driver atomic_world 177.62 1 177.62 100.00 + Charge atomic_rho 2.62 28 0.09 1.47 + Relax_Driver relax_driver 176.57 1 176.57 99.41 + ESolver_KS runner 145.88 14 10.42 82.13 + ESolver_KS_LCAO before_scf 6.13 14 0.44 3.45 + Potential cal_veff 1.97 137 0.01 1.11 + XC_Functional v_xc 2.06 165 0.01 1.16 + HSolverLCAO solve 134.32 123 1.09 75.63 + HamiltLCAO updateHk 67.39 1230 0.05 37.94 + OperatorLCAO init 67.39 6150 0.01 37.94 + Veff contributeHR 65.88 123 0.54 37.09 + Gint cal_gint_vl 65.87 123 0.54 37.09 + Gint hr_gint_to_hR 9.23 123 0.08 5.20 + HSolverLCAO hamiltSolvePsiK 11.46 1230 0.01 6.45 + DiagoElpa elpa_solve 9.65 1230 0.01 5.43 + LCAO_domain dm2rho 54.47 123 0.44 30.67 + Gint cal_gint_rho 48.92 123 0.40 27.54 + Gint dm_2d_to_gint 1.92 137 0.01 1.08 + ESolver_KS_LCAO cal_force 30.65 14 2.19 17.26 + Force_Stress_LCAO getForceStress 30.65 14 2.19 17.26 + Stress stress_loc 5.26 14 0.38 2.96 + Stress stress_cc 6.75 14 0.48 3.80 + Gint cal_gint_fvl 11.98 14 0.86 6.74 ----------------------------------------------------------------- - START Time : Fri Jun 26 14:21:22 2026 - FINISH Time : Fri Jun 26 14:24:19 2026 + START Time : Tue Jun 30 13:53:50 2026 + FINISH Time : Tue Jun 30 13:56:47 2026 TOTAL Time : 177 SEE INFORMATION IN : OUT.CaOMgO/ diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/7/INPUT b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/7/INPUT deleted file mode 100644 index b2e869024c5..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/7/INPUT +++ /dev/null @@ -1,9 +0,0 @@ -INPUT_PARAMETERS -suffix CaOMgO -calculation cell-relax -ecutwfc 100 -basis_type lcao -kspacing 0.5 -scf_nmax 100 -pseudo_dir /home/chenshengjun/ABACUS-pot/apns-pseudopotentials-v1 -orbital_dir /home/chenshengjun/ABACUS-pot/apns-orbitals-efficiency-v1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/7/KPT b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/7/KPT deleted file mode 100644 index ec8b92e8b76..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/7/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -2 3 3 0 0 0 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/7/STRU b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/7/STRU deleted file mode 100644 index 666df3d0ad0..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/7/STRU +++ /dev/null @@ -1,38 +0,0 @@ -ATOMIC_SPECIES -Ca 40.078 Ca.upf -Mg 24.305 Mg.PD04.PBE.UPF -O 15.999 O.upf - -NUMERICAL_ORBITAL -Ca_gga_10au_100Ry_4s2p1d.orb -Mg_gga_9au_100Ry_2s1p.orb -O_gga_6au_100Ry_2s2p1d.orb - -LATTICE_CONSTANT -1.889726 - -LATTICE_VECTORS --2.097000000 2.097000000 -4.194000000 --4.194000000 -2.097000000 -2.097000000 -2.097000000 2.097000000 4.194000000 - -ATOMIC_POSITIONS -Direct - -Ca -0.0 -1 -0.333333333 0.333333333 1.000000000 1 1 1 - -Mg -0.0 -2 -1.000000000 1.000000000 1.000000000 1 1 1 -0.666666667 0.666666667 1.000000000 1 1 1 - -O -0.0 -3 -0.833333333 0.333333333 0.500000000 1 1 1 -0.500000000 1.000000000 0.500000000 1 1 1 -0.166666667 0.666666667 0.500000000 1 1 1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/7/energy b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/7/energy deleted file mode 100644 index c48632bf156..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/7/energy +++ /dev/null @@ -1 +0,0 @@ --2466.7818285240700789 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/7/log.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/7/log.out deleted file mode 100644 index 9ebcf3e257e..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/7/log.out +++ /dev/null @@ -1,350 +0,0 @@ - - ABACUS v3.11.0-beta.4 - - Atomic-orbital Based Ab-initio Computation at UStc - - Website: http://abacus.ustc.edu.cn/ - Documentation: https://abacus.deepmodeling.com/ - Repository: https://github.com/abacusmodeling/abacus-develop - https://github.com/deepmodeling/abacus-develop - Commit: unknown - - Fri Jun 26 14:24:23 2026 - MAKE THE DIR : OUT.CaOMgO/ - RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz (x2) - WARNING: some of potential function is set to zero cause of less than 1e-30. - WARNING: some of potential function is set to zero cause of less than 1e-30. - WARNING: some of potential function is set to zero cause of less than 1e-30. - -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - Warning: the number of valence electrons in pseudopotential > 2 for Ca: [Ar] 4s2 - Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. - If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - - UNIFORM GRID DIM : 64 * 64 * 64 - UNIFORM GRID DIM(BIG): 16 * 16 * 16 - DONE(0.21587 SEC) : SYMMETRY - DONE(0.215917 SEC) : SETUP UNITCELL - DONE(0.353809 SEC) : INIT K-POINTS - ---------------------------------------------------------------- - Cell relaxation calculations - ---------------------------------------------------------------- - SPIN KPOINTS PROCESSES THREADS/PROC THREADS/TOTAL - 1 10 24 1 24 - ---------------------------------------------------------------- - Use Systematically Improvable Atomic bases - ---------------------------------------------------------------- - TOTAL NBASE 64 - ELEMENT ORBITALS NBASE NATOM - Ca 4s2p1d-10au 15 1 - Mg 2s1p-9au 5 2 - O 2s2p1d-6au 13 3 - ---------------------------------------------------------------- - Initial plane wave basis and FFT box - ---------------------------------------------------------------- - DONE(0.359813 SEC) : INIT PLANEWAVE - START CHARGE : ATOMIC - DONE(0.992391 SEC) : CHARGE - DONE(1.02588 SEC) : POTENTIALS - - ================================================================ - RELAX STEP: 1 (CELL_CHANGE# 1 IONS_CHANGE# 1) - ================================================================ - DONE(1.23592 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.45799168e+03 0.00000000e+00 1.7461e-01 1.32 - GE2 -2.46235655e+03 -4.36486213e+00 1.4108e-01 1.23 - GE3 -2.46506121e+03 -2.70466674e+00 2.2039e-02 1.23 - GE4 -2.46504949e+03 1.17210233e-02 6.1052e-03 1.26 - GE5 -2.46505485e+03 -5.35600375e-03 1.2029e-03 1.23 - GE6 -2.46505512e+03 -2.73779870e-04 3.9680e-04 1.23 - GE7 -2.46505514e+03 -1.83860557e-05 5.6192e-05 1.24 - GE8 -2.46505514e+03 1.52579112e-07 2.2124e-05 1.24 - GE9 -2.46505514e+03 -6.22497411e-08 8.1300e-07 1.24 - GE10 -2.46505514e+03 -2.70688037e-11 1.3372e-07 1.24 - GE11 -2.46505514e+03 3.86697195e-13 7.4603e-09 1.24 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 431.6240685765 -0.0000000000 -9.6362837236 - -0.0000000000 442.0219078998 0.0000000000 - -9.6362837236 -0.0000000000 431.6240685765 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 435.090015 kbar - ETOT DIFF (eV) : 0.000000 - LARGEST GRAD (eV/Angstrom) : 2.211694 - DONE(16.591922 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 2 (CELL_CHANGE# 2 IONS_CHANGE# 1) - ================================================================ - DONE(16.684605 SEC) : LOCAL POTENTIAL - DONE(16.731855 SEC) : SYMMETRY - DONE(16.732203 SEC) : INIT K-POINTS - DONE(17.040533 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.46595220e+03 0.00000000e+00 3.1797e-02 0.78 - GE2 -2.46608993e+03 -1.37732787e-01 1.7107e-02 0.71 - GE3 -2.46615177e+03 -6.18392539e-02 4.7182e-03 0.70 - GE4 -2.46615405e+03 -2.27572859e-03 2.0723e-03 0.71 - GE5 -2.46615460e+03 -5.47522326e-04 1.0282e-03 0.70 - GE6 -2.46615489e+03 -2.94789373e-04 1.6369e-04 0.70 - GE7 -2.46615489e+03 -1.29405045e-06 1.8314e-05 0.71 - GE8 -2.46615489e+03 -8.86619329e-09 2.6682e-06 0.70 - GE9 -2.46615489e+03 -1.75947224e-10 1.7861e-07 0.71 - GE10 -2.46615489e+03 -3.86697195e-13 3.1390e-08 0.71 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -156.8924067659 0.0000000000 6.1143538608 - 0.0000000000 -132.1664519155 -0.0000000000 - 6.1143538608 -0.0000000000 -156.8924067659 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -148.650422 kbar - ETOT DIFF (eV) : -1.099753 - LARGEST GRAD (eV/Angstrom) : 0.340792 - DONE(26.091982 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 3 (CELL_CHANGE# 3 IONS_CHANGE# 1) - ================================================================ - DONE(26.184047 SEC) : LOCAL POTENTIAL - DONE(26.231223 SEC) : SYMMETRY - DONE(26.231582 SEC) : INIT K-POINTS - DONE(26.554868 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.46623292e+03 0.00000000e+00 4.6322e-02 0.96 - GE2 -2.46663904e+03 -4.06120134e-01 2.3484e-02 0.87 - GE3 -2.46674998e+03 -1.10934512e-01 5.8736e-03 0.87 - GE4 -2.46675270e+03 -2.72573653e-03 1.7118e-03 0.87 - GE5 -2.46675304e+03 -3.31878658e-04 9.3427e-04 0.88 - GE6 -2.46675327e+03 -2.37179571e-04 1.2875e-04 0.87 - GE7 -2.46675327e+03 -9.40196612e-07 2.1283e-05 0.87 - GE8 -2.46675327e+03 -2.11144402e-08 4.1416e-06 0.87 - GE9 -2.46675327e+03 -7.50965953e-10 4.2499e-07 0.87 - GE10 -2.46675327e+03 -3.82830223e-11 6.9056e-08 0.88 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -21.0828716796 -0.0000000000 4.7608316732 - 0.0000000000 8.7540726671 0.0000000000 - 4.7608316732 0.0000000000 -21.0828716796 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -11.137224 kbar - ETOT DIFF (eV) : -0.598382 - LARGEST GRAD (eV/Angstrom) : 0.249776 - DONE(37.503115 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 4 (CELL_CHANGE# 4 IONS_CHANGE# 1) - ================================================================ - DONE(37.595794 SEC) : LOCAL POTENTIAL - DONE(37.643025 SEC) : SYMMETRY - DONE(37.643384 SEC) : INIT K-POINTS - DONE(37.965752 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.46672038e+03 0.00000000e+00 1.3265e-02 0.97 - GE2 -2.46674497e+03 -2.45838434e-02 6.6633e-03 0.88 - GE3 -2.46675305e+03 -8.07777940e-03 1.7950e-03 0.88 - GE4 -2.46675326e+03 -2.10786445e-04 3.9764e-04 0.87 - GE5 -2.46675327e+03 -1.41374321e-05 9.7038e-05 0.87 - GE6 -2.46675327e+03 -2.71683627e-06 5.3055e-05 0.87 - GE7 -2.46675327e+03 -3.58773017e-07 4.0161e-06 0.88 - GE8 -2.46675327e+03 -1.29543560e-10 7.7250e-07 0.88 - GE9 -2.46675327e+03 -2.20417401e-11 4.6542e-08 0.88 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -21.0828230856 -0.0000000000 4.7608336727 - 0.0000000000 8.7540986931 -0.0000000000 - 4.7608336727 0.0000000000 -21.0828230856 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -11.137182 kbar - ETOT DIFF (eV) : -0.000000 - LARGEST GRAD (eV/Angstrom) : 0.249784 - DONE(48.057697 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 5 (CELL_CHANGE# 5 IONS_CHANGE# 1) - ================================================================ - DONE(48.150684 SEC) : LOCAL POTENTIAL - DONE(48.197877 SEC) : SYMMETRY - DONE(48.198233 SEC) : INIT K-POINTS - DONE(48.519332 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.46677544e+03 0.00000000e+00 3.1800e-03 0.98 - GE2 -2.46677647e+03 -1.03253362e-03 1.1411e-03 0.92 - GE3 -2.46677684e+03 -3.70392479e-04 6.5654e-04 0.89 - GE4 -2.46677691e+03 -6.13381295e-05 9.9143e-05 0.89 - GE5 -2.46677691e+03 -2.21888204e-06 7.2047e-05 0.89 - GE6 -2.46677691e+03 -1.38041425e-06 1.1007e-05 0.89 - GE7 -2.46677691e+03 -3.57772245e-09 1.0337e-06 0.89 - GE8 -2.46677691e+03 -4.75637550e-11 1.5748e-07 0.89 - GE9 -2.46677691e+03 7.73394390e-13 1.6198e-08 0.89 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -8.4265419993 -0.0000000000 3.1278230030 - -0.0000000000 4.7381680844 0.0000000000 - 3.1278230030 -0.0000000000 -8.4265419993 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -4.038305 kbar - ETOT DIFF (eV) : -0.023635 - LARGEST GRAD (eV/Angstrom) : 0.113505 - DONE(58.765339 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 6 (CELL_CHANGE# 6 IONS_CHANGE# 1) - ================================================================ - DONE(58.857524 SEC) : LOCAL POTENTIAL - DONE(58.905168 SEC) : SYMMETRY - DONE(58.905548 SEC) : INIT K-POINTS - DONE(59.232180 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.46678151e+03 0.00000000e+00 1.0196e-03 0.97 - GE2 -2.46678161e+03 -1.05267470e-04 3.6131e-04 0.89 - GE3 -2.46678165e+03 -3.74248859e-05 2.1146e-04 0.89 - GE4 -2.46678166e+03 -6.30360744e-06 2.9845e-05 0.89 - GE5 -2.46678166e+03 -2.27065499e-07 2.2386e-05 0.89 - GE6 -2.46678166e+03 -1.37939530e-07 3.5391e-06 0.89 - GE7 -2.46678166e+03 -3.61175180e-10 3.2682e-07 0.89 - GE8 -2.46678166e+03 -1.54678878e-12 5.1158e-08 0.91 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 1.4429091971 0.0000000000 1.8346724602 - 0.0000000000 2.2001796777 0.0000000000 - 1.8346724602 0.0000000000 1.4429091971 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 1.695333 kbar - ETOT DIFF (eV) : -0.004749 - LARGEST GRAD (eV/Angstrom) : 0.018844 - DONE(68.572528 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 7 (CELL_CHANGE# 7 IONS_CHANGE# 1) - ================================================================ - DONE(68.664863 SEC) : LOCAL POTENTIAL - DONE(68.712046 SEC) : SYMMETRY - DONE(68.712396 SEC) : INIT K-POINTS - DONE(69.039444 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.46678125e+03 0.00000000e+00 2.0123e-03 0.97 - GE2 -2.46678162e+03 -3.68389666e-04 7.4334e-04 0.89 - GE3 -2.46678179e+03 -1.66566707e-04 4.2275e-04 0.89 - GE4 -2.46678181e+03 -2.19629297e-05 6.3603e-05 0.89 - GE5 -2.46678181e+03 -9.15251936e-07 4.8367e-05 0.88 - GE6 -2.46678181e+03 -5.84832331e-07 7.6822e-06 0.89 - GE7 -2.46678181e+03 -1.60479336e-09 7.3852e-07 0.90 - GE8 -2.46678181e+03 -2.70688037e-11 1.0639e-07 0.90 - GE9 -2.46678181e+03 1.54678878e-12 1.0427e-08 0.91 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -0.7904605601 -0.0000000000 0.0783398823 - -0.0000000000 -0.4025721807 0.0000000000 - 0.0783398823 0.0000000000 -0.7904605601 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.661164 kbar - ETOT DIFF (eV) : -0.000155 - LARGEST GRAD (eV/Angstrom) : 0.007100 - DONE(79.273472 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 8 (CELL_CHANGE# 8 IONS_CHANGE# 1) - ================================================================ - DONE(79.365876 SEC) : LOCAL POTENTIAL - DONE(79.413294 SEC) : SYMMETRY - DONE(79.413672 SEC) : INIT K-POINTS - DONE(79.736809 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.46678180e+03 0.00000000e+00 3.2666e-04 0.97 - GE2 -2.46678181e+03 -1.15408092e-05 1.3247e-04 0.90 - GE3 -2.46678181e+03 -3.24432334e-06 5.2931e-05 0.90 - GE4 -2.46678181e+03 -4.07585804e-07 1.6999e-05 0.90 - GE5 -2.46678181e+03 -2.21283603e-08 6.3369e-06 0.90 - GE6 -2.46678181e+03 -1.50494814e-08 1.9925e-06 0.89 - GE7 -2.46678181e+03 -1.71693555e-10 1.4331e-07 0.90 - GE8 -2.46678181e+03 1.16009159e-12 2.4403e-08 0.91 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -0.6381135491 -0.0000000000 0.1986272130 - -0.0000000000 -0.2252741335 -0.0000000000 - 0.1986272130 -0.0000000000 -0.6381135491 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.500500 kbar - ETOT DIFF (eV) : -0.000001 - LARGEST GRAD (eV/Angstrom) : 0.007902 - DONE(89.430995 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 9 (CELL_CHANGE# 9 IONS_CHANGE# 1) - ================================================================ - DONE(89.523439 SEC) : LOCAL POTENTIAL - DONE(89.570670 SEC) : SYMMETRY - DONE(89.571018 SEC) : INIT K-POINTS - DONE(89.895860 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.46678183e+03 0.00000000e+00 6.3559e-05 0.97 - GE2 -2.46678183e+03 -5.94914300e-08 2.8465e-05 0.89 - GE3 -2.46678183e+03 -6.14430907e-08 1.1596e-05 0.89 - GE4 -2.46678183e+03 -4.60204465e-08 3.1655e-06 0.89 - GE5 -2.46678183e+03 -3.16705003e-10 1.2679e-06 0.89 - GE6 -2.46678183e+03 -2.55220149e-10 1.9145e-07 0.89 - GE7 -2.46678183e+03 -3.86697195e-12 2.9007e-08 0.92 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -0.0715359695 0.0000000000 -0.1332858581 - 0.0000000000 0.1618216641 0.0000000000 - -0.1332858581 0.0000000000 -0.0715359695 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.006250 kbar - ETOT DIFF (eV) : -0.000015 - LARGEST GRAD (eV/Angstrom) : 0.002811 - - ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Geometry relaxation thresholds are reached within 8 steps. - ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - - TIME STATISTICS --------------------------------------------------------------------- - CLASS_NAME NAME TIME/s CALLS AVG/s PER/% --------------------------------------------------------------------- - total 98.36 95 1.04 100.00 - Driver atomic_world 98.36 1 98.36 100.00 - ESolver_KS_LCAO before_all_runners 0.99 1 0.99 1.00 - Charge atomic_rho 1.60 18 0.09 1.63 - Relax_Driver relax_driver 97.33 1 97.33 98.95 - ESolver_KS runner 79.55 9 8.84 80.88 - ESolver_KS_LCAO before_scf 3.90 9 0.43 3.96 - Potential cal_veff 1.24 90 0.01 1.26 - PotXC cal_veff 1.11 90 0.01 1.13 - XC_Functional v_xc 1.31 108 0.01 1.33 - Symmetry_rho begin 1.04 90 0.01 1.06 - HSolverLCAO solve 72.21 81 0.89 73.41 - HamiltLCAO updateHk 36.13 810 0.04 36.73 - OperatorLCAO init 36.13 4050 0.01 36.73 - Veff contributeHR 35.37 81 0.44 35.96 - Gint cal_gint_vl 35.37 81 0.44 35.96 - Gint hr_gint_to_hR 4.58 81 0.06 4.66 - HSolverLCAO hamiltSolvePsiK 5.94 810 0.01 6.04 - DiagoElpa elpa_solve 5.03 810 0.01 5.11 - LCAO_domain dm2rho 29.63 81 0.37 30.12 - Gint cal_gint_rho 26.94 81 0.33 27.39 - ESolver_KS_LCAO cal_force 17.76 9 1.97 18.06 - Force_Stress_LCAO getForceStress 17.76 9 1.97 18.05 - Forces cal_force_cc 1.08 9 0.12 1.10 - Forces cal_force_scc 1.07 9 0.12 1.09 - Stress stress_loc 3.53 9 0.39 3.59 - Stress stress_cc 4.22 9 0.47 4.29 - Gint cal_gint_fvl 6.30 9 0.70 6.40 --------------------------------------------------------------------- - - - START Time : Fri Jun 26 14:24:23 2026 - FINISH Time : Fri Jun 26 14:26:01 2026 - TOTAL Time : 98 - SEE INFORMATION IN : OUT.CaOMgO/ diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/7/str.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/7/str.out deleted file mode 100644 index 3d2ec0428a5..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/7/str.out +++ /dev/null @@ -1,12 +0,0 @@ -4.194000 0.000000 0.000000 -0.000000 4.194000 0.000000 -0.000000 0.000000 4.194000 --0.500000 0.500000 -1.000000 --1.000000 -0.500000 -0.500000 -0.500000 0.500000 1.000000 --1.000000 0.500000 -0.500000 Mg --0.500000 0.500000 -0.500000 O --0.500000 0.500000 -0.000000 Mg --1.000000 -0.000000 -0.500000 O -0.000000 0.500000 0.500000 Ca --0.500000 0.000000 0.000000 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/7/str_relax.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/7/str_relax.out deleted file mode 100644 index 75c1638bb09..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/7/str_relax.out +++ /dev/null @@ -1,12 +0,0 @@ --2.23650764 2.27019749 -4.46070732 --4.46070732 -2.27019749 -2.23650764 -2.23650764 2.27019749 4.46070732 -1 0 0 -0 1 0 -0 0 1 -0.333333333 0.333333333 0 Ca -0.0029068872 0.0029068872 0 Mg -0.6637597798 0.6637597798 0 Mg -0.833333333 0.333333333 0.5 O -0.514306529 0.014306529 0.5 O -0.152360138 0.652360138 0.5 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/8/INPUT b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/8/INPUT deleted file mode 100644 index b2e869024c5..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/8/INPUT +++ /dev/null @@ -1,9 +0,0 @@ -INPUT_PARAMETERS -suffix CaOMgO -calculation cell-relax -ecutwfc 100 -basis_type lcao -kspacing 0.5 -scf_nmax 100 -pseudo_dir /home/chenshengjun/ABACUS-pot/apns-pseudopotentials-v1 -orbital_dir /home/chenshengjun/ABACUS-pot/apns-orbitals-efficiency-v1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/8/KPT b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/8/KPT deleted file mode 100644 index 8719a39c88d..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/8/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -3 3 4 0 0 0 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/8/STRU b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/8/STRU deleted file mode 100644 index 6bda7601d4b..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/8/STRU +++ /dev/null @@ -1,38 +0,0 @@ -ATOMIC_SPECIES -Ca 40.078 Ca.upf -Mg 24.305 Mg.PD04.PBE.UPF -O 15.999 O.upf - -NUMERICAL_ORBITAL -Ca_gga_10au_100Ry_4s2p1d.orb -Mg_gga_9au_100Ry_2s1p.orb -O_gga_6au_100Ry_2s2p1d.orb - -LATTICE_CONSTANT -1.889726 - -LATTICE_VECTORS -0.000000000 -2.097000000 -6.291000000 -0.000000000 2.097000000 -6.291000000 -2.097000000 0.000000000 6.291000000 - -ATOMIC_POSITIONS -Direct - -Ca -0.0 -2 -1.000000000 1.000000000 1.000000000 1 1 1 -0.333333333 0.333333333 1.000000000 1 1 1 - -Mg -0.0 -1 -0.666666667 0.666666667 1.000000000 1 1 1 - -O -0.0 -3 -0.833333333 0.833333333 1.000000000 1 1 1 -0.166666667 0.166666667 1.000000000 1 1 1 -0.500000000 0.500000000 1.000000000 1 1 1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/8/energy b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/8/energy deleted file mode 100644 index 6589b0abae0..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/8/energy +++ /dev/null @@ -1 +0,0 @@ --3493.5257350355923336 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/8/log.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/8/log.out deleted file mode 100644 index 5c1c40f4429..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/8/log.out +++ /dev/null @@ -1,490 +0,0 @@ - - ABACUS v3.11.0-beta.4 - - Atomic-orbital Based Ab-initio Computation at UStc - - Website: http://abacus.ustc.edu.cn/ - Documentation: https://abacus.deepmodeling.com/ - Repository: https://github.com/abacusmodeling/abacus-develop - https://github.com/deepmodeling/abacus-develop - Commit: unknown - - Fri Jun 26 14:29:54 2026 - MAKE THE DIR : OUT.CaOMgO/ - RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz (x2) - WARNING: some of potential function is set to zero cause of less than 1e-30. - WARNING: some of potential function is set to zero cause of less than 1e-30. - WARNING: some of potential function is set to zero cause of less than 1e-30. - -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - Warning: the number of valence electrons in pseudopotential > 2 for Ca: [Ar] 4s2 - Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. - If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - - UNIFORM GRID DIM : 80 * 80 * 80 - UNIFORM GRID DIM(BIG): 20 * 20 * 20 - DONE(0.218273 SEC) : SYMMETRY - DONE(0.218318 SEC) : SETUP UNITCELL - DONE(0.357443 SEC) : INIT K-POINTS - ---------------------------------------------------------------- - Cell relaxation calculations - ---------------------------------------------------------------- - SPIN KPOINTS PROCESSES THREADS/PROC THREADS/TOTAL - 1 14 24 1 24 - ---------------------------------------------------------------- - Use Systematically Improvable Atomic bases - ---------------------------------------------------------------- - TOTAL NBASE 74 - ELEMENT ORBITALS NBASE NATOM - Ca 4s2p1d-10au 15 2 - Mg 2s1p-9au 5 1 - O 2s2p1d-6au 13 3 - ---------------------------------------------------------------- - Initial plane wave basis and FFT box - ---------------------------------------------------------------- - DONE(0.367381 SEC) : INIT PLANEWAVE - START CHARGE : ATOMIC - DONE(1.0007 SEC) : CHARGE - DONE(1.02688 SEC) : POTENTIALS - - ================================================================ - RELAX STEP: 1 (CELL_CHANGE# 1 IONS_CHANGE# 1) - ================================================================ - DONE(1.30563 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.48151266e+03 0.00000000e+00 1.4105e-01 2.75 - GE2 -3.48509168e+03 -3.57901966e+00 1.3267e-01 2.65 - GE3 -3.48938014e+03 -4.28845811e+00 1.8968e-02 2.65 - GE4 -3.48939877e+03 -1.86340623e-02 1.3074e-02 2.64 - GE5 -3.48941687e+03 -1.80964085e-02 4.5962e-03 2.65 - GE6 -3.48942059e+03 -3.71761166e-03 8.6402e-04 2.64 - GE7 -3.48942070e+03 -1.07771593e-04 1.8585e-04 2.65 - GE8 -3.48942070e+03 -5.06365669e-06 7.5238e-05 2.65 - GE9 -3.48942070e+03 -6.57890258e-07 1.4179e-05 2.66 - GE10 -3.48942070e+03 -3.21152021e-08 1.4508e-06 2.65 - GE11 -3.48942070e+03 -3.19411883e-10 1.0531e-07 2.65 - GE12 -3.48942070e+03 0.00000000e+00 8.4683e-09 2.65 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 795.8706441515 0.0000000000 0.0000000000 - 0.0000000000 795.8706441515 -0.0000000000 - 0.0000000000 -0.0000000000 775.6446784355 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 789.128656 kbar - ETOT DIFF (eV) : 0.000000 - LARGEST GRAD (eV/Angstrom) : 2.053621 - DONE(36.137352 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 2 (CELL_CHANGE# 2 IONS_CHANGE# 1) - ================================================================ - DONE(36.182974 SEC) : LOCAL POTENTIAL - DONE(36.230311 SEC) : SYMMETRY - DONE(36.230703 SEC) : INIT K-POINTS - DONE(36.509396 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49319687e+03 0.00000000e+00 1.2896e-02 1.86 - GE2 -3.49324088e+03 -4.40146299e-02 7.8858e-03 1.78 - GE3 -3.49325613e+03 -1.52490404e-02 2.2295e-03 1.77 - GE4 -3.49325830e+03 -2.16222694e-03 9.2984e-04 1.78 - GE5 -3.49325839e+03 -9.17925359e-05 2.5732e-04 1.78 - GE6 -3.49325839e+03 -6.35833669e-06 1.1475e-04 1.78 - GE7 -3.49325840e+03 -3.16384199e-06 2.0573e-05 1.78 - GE8 -3.49325840e+03 -4.04005762e-08 3.2449e-06 1.78 - GE9 -3.49325840e+03 -2.72234825e-10 2.6239e-07 1.78 - GE10 -3.49325840e+03 -1.54678878e-12 3.4951e-08 1.80 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 123.8249257873 0.0000000000 0.0000000000 - -0.0000000000 123.8249257873 -0.0000000000 - -0.0000000000 -0.0000000000 103.7105916591 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 117.120148 kbar - ETOT DIFF (eV) : -3.837696 - LARGEST GRAD (eV/Angstrom) : 0.625993 - DONE(56.755402 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 3 (CELL_CHANGE# 3 IONS_CHANGE# 1) - ================================================================ - DONE(56.800833 SEC) : LOCAL POTENTIAL - DONE(56.848077 SEC) : SYMMETRY - DONE(56.848480 SEC) : INIT K-POINTS - DONE(57.121958 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49342008e+03 0.00000000e+00 1.0276e-02 1.72 - GE2 -3.49344398e+03 -2.38934342e-02 6.3488e-03 1.64 - GE3 -3.49345423e+03 -1.02480975e-02 2.0620e-03 1.62 - GE4 -3.49345596e+03 -1.73558556e-03 6.5602e-04 1.62 - GE5 -3.49345600e+03 -3.92977281e-05 1.9201e-04 1.63 - GE6 -3.49345600e+03 -1.49762719e-06 3.9273e-05 1.63 - GE7 -3.49345600e+03 -2.07557399e-07 2.3821e-05 1.63 - GE8 -3.49345600e+03 -1.46181594e-07 2.8017e-06 1.63 - GE9 -3.49345600e+03 -3.62721969e-10 2.5532e-07 1.62 - GE10 -3.49345600e+03 -6.18715512e-12 2.8842e-08 1.63 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 40.4808595719 0.0000000000 -0.0000000000 - 0.0000000000 40.4808595719 0.0000000000 - 0.0000000000 -0.0000000000 21.4195770160 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 34.127099 kbar - ETOT DIFF (eV) : -0.197606 - LARGEST GRAD (eV/Angstrom) : 0.440818 - DONE(75.707554 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 4 (CELL_CHANGE# 4 IONS_CHANGE# 1) - ================================================================ - DONE(75.752801 SEC) : LOCAL POTENTIAL - DONE(75.800151 SEC) : SYMMETRY - DONE(75.800565 SEC) : INIT K-POINTS - DONE(76.070134 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49348135e+03 0.00000000e+00 1.4521e-03 1.66 - GE2 -3.49348195e+03 -6.05622274e-04 8.3289e-04 1.56 - GE3 -3.49348217e+03 -2.16529184e-04 2.1976e-04 1.55 - GE4 -3.49348218e+03 -7.19139923e-06 1.3661e-04 1.62 - GE5 -3.49348218e+03 -2.07952449e-06 5.8090e-05 1.68 - GE6 -3.49348218e+03 -6.99146209e-07 2.0054e-05 1.58 - GE7 -3.49348218e+03 -2.70711238e-08 2.2335e-06 1.55 - GE8 -3.49348218e+03 -2.35885289e-10 4.3636e-07 1.56 - GE9 -3.49348218e+03 -4.64036634e-12 3.8286e-08 1.57 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 6.8484310769 0.0000000000 -0.0000000000 - 0.0000000000 6.8484310769 0.0000000000 - 0.0000000000 -0.0000000000 -11.6199621107 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.692300 kbar - ETOT DIFF (eV) : -0.026176 - LARGEST GRAD (eV/Angstrom) : 0.365764 - DONE(92.550122 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 5 (CELL_CHANGE# 5 IONS_CHANGE# 1) - ================================================================ - DONE(92.595139 SEC) : LOCAL POTENTIAL - DONE(92.642190 SEC) : SYMMETRY - DONE(92.642557 SEC) : INIT K-POINTS - DONE(92.908721 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49341573e+03 0.00000000e+00 1.4808e-03 1.50 - GE2 -3.49341641e+03 -6.88520158e-04 1.2308e-03 1.41 - GE3 -3.49341672e+03 -3.01523008e-04 2.8357e-04 1.44 - GE4 -3.49341672e+03 -1.10083875e-06 9.8470e-05 1.42 - GE5 -3.49341672e+03 -1.19546355e-06 4.4113e-05 1.42 - GE6 -3.49341672e+03 -7.79608614e-07 1.9120e-05 1.42 - GE7 -3.49341672e+03 -2.89187630e-08 2.0708e-06 1.42 - GE8 -3.49341672e+03 -1.80974287e-10 4.1888e-07 1.42 - GE9 -3.49341672e+03 -5.41376073e-12 3.7607e-08 1.42 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -49.1403633639 0.0000000000 -0.0000000000 - 0.0000000000 -49.1403633639 0.0000000000 - -0.0000000000 -0.0000000000 -66.3260985946 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -54.868942 kbar - ETOT DIFF (eV) : 0.065461 - LARGEST GRAD (eV/Angstrom) : 0.413742 - DONE(107.820528 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 6 (CELL_CHANGE# 6 IONS_CHANGE# 1) - ================================================================ - DONE(107.865638 SEC) : LOCAL POTENTIAL - DONE(107.912667 SEC) : SYMMETRY - DONE(107.913035 SEC) : INIT K-POINTS - DONE(108.182186 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49347978e+03 0.00000000e+00 3.5589e-03 1.57 - GE2 -3.49348373e+03 -3.95693907e-03 3.0129e-03 1.48 - GE3 -3.49348550e+03 -1.77020097e-03 7.7607e-04 1.48 - GE4 -3.49348553e+03 -2.41233798e-05 2.4256e-04 1.48 - GE5 -3.49348553e+03 -6.57033724e-06 1.0301e-04 1.48 - GE6 -3.49348554e+03 -4.45326600e-06 4.4171e-05 1.48 - GE7 -3.49348554e+03 -1.66545842e-07 4.1514e-06 1.48 - GE8 -3.49348554e+03 -7.05335684e-10 7.5102e-07 1.48 - GE9 -3.49348554e+03 -2.32018317e-11 1.0261e-07 1.49 - GE10 -3.49348554e+03 7.73394390e-13 1.3445e-08 1.49 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -21.0614480419 0.0000000000 -0.0000000000 - 0.0000000000 -21.0614480419 -0.0000000000 - 0.0000000000 0.0000000000 -34.8001747984 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -25.641024 kbar - ETOT DIFF (eV) : -0.068819 - LARGEST GRAD (eV/Angstrom) : 0.282677 - DONE(125.205890 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 7 (CELL_CHANGE# 7 IONS_CHANGE# 1) - ================================================================ - DONE(125.251310 SEC) : LOCAL POTENTIAL - DONE(125.298768 SEC) : SYMMETRY - DONE(125.299187 SEC) : INIT K-POINTS - DONE(125.566688 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49350614e+03 0.00000000e+00 2.7346e-04 1.63 - GE2 -3.49350616e+03 -1.28211590e-05 2.5330e-04 1.55 - GE3 -3.49350617e+03 -1.30827411e-05 4.0732e-05 1.55 - GE4 -3.49350617e+03 -1.01931060e-07 3.9625e-06 1.55 - GE5 -3.49350617e+03 -5.29775157e-10 2.0797e-06 1.55 - GE6 -3.49350617e+03 -6.05567808e-10 7.5073e-07 1.55 - GE7 -3.49350617e+03 -2.09589880e-10 1.8904e-07 1.55 - GE8 -3.49350617e+03 -8.50733829e-12 3.0512e-08 1.56 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 6.1020524272 0.0000000000 -0.0000000000 - 0.0000000000 6.1020524272 0.0000000000 - -0.0000000000 0.0000000000 -2.9405082509 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 3.087866 kbar - ETOT DIFF (eV) : -0.020631 - LARGEST GRAD (eV/Angstrom) : 0.315869 - DONE(140.213446 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 8 (CELL_CHANGE# 8 IONS_CHANGE# 1) - ================================================================ - DONE(140.258808 SEC) : LOCAL POTENTIAL - DONE(140.306058 SEC) : SYMMETRY - DONE(140.306452 SEC) : INIT K-POINTS - DONE(140.576866 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49351144e+03 0.00000000e+00 1.2402e-03 1.64 - GE2 -3.49351193e+03 -4.83374820e-04 9.1963e-04 1.55 - GE3 -3.49351209e+03 -1.65883657e-04 2.5863e-04 1.55 - GE4 -3.49351209e+03 -3.56054536e-07 8.5997e-05 1.56 - GE5 -3.49351209e+03 -6.84576232e-07 3.3215e-05 1.56 - GE6 -3.49351209e+03 -4.64219929e-07 1.8831e-05 1.55 - GE7 -3.49351209e+03 -3.64833336e-08 1.6817e-06 1.54 - GE8 -3.49351209e+03 -2.15003641e-10 3.5049e-07 1.55 - GE9 -3.49351209e+03 -3.09357756e-12 3.9289e-08 1.56 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 4.7535317753 0.0000000000 0.0000000000 - 0.0000000000 4.7535317753 0.0000000000 - 0.0000000000 -0.0000000000 -1.7527555888 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 2.584769 kbar - ETOT DIFF (eV) : -0.005925 - LARGEST GRAD (eV/Angstrom) : 0.267088 - DONE(156.807074 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 9 (CELL_CHANGE# 9 IONS_CHANGE# 1) - ================================================================ - DONE(156.852725 SEC) : LOCAL POTENTIAL - DONE(156.899962 SEC) : SYMMETRY - DONE(156.900387 SEC) : INIT K-POINTS - DONE(157.168039 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49352179e+03 0.00000000e+00 2.1330e-03 1.62 - GE2 -3.49352301e+03 -1.21676026e-03 8.6078e-04 1.54 - GE3 -3.49352316e+03 -1.54059665e-04 3.6810e-04 1.54 - GE4 -3.49352320e+03 -4.15120839e-05 1.1841e-04 1.54 - GE5 -3.49352321e+03 -3.16134547e-06 2.9017e-05 1.54 - GE6 -3.49352321e+03 -2.49094865e-07 1.9795e-05 1.55 - GE7 -3.49352321e+03 -6.31306373e-08 3.0350e-06 1.54 - GE8 -3.49352321e+03 -6.61252204e-10 4.5350e-07 1.55 - GE9 -3.49352321e+03 -3.09357756e-12 3.2076e-08 1.55 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 0.9127155671 0.0000000000 -0.0000000000 - 0.0000000000 0.9127155671 0.0000000000 - 0.0000000000 0.0000000000 3.1626521710 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 1.662694 kbar - ETOT DIFF (eV) : -0.011113 - LARGEST GRAD (eV/Angstrom) : 0.116751 - DONE(173.289264 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 10 (CELL_CHANGE# 10 IONS_CHANGE# 1) - ================================================================ - DONE(173.334499 SEC) : LOCAL POTENTIAL - DONE(173.381738 SEC) : SYMMETRY - DONE(173.382161 SEC) : INIT K-POINTS - DONE(173.651864 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49352123e+03 0.00000000e+00 2.9577e-03 1.63 - GE2 -3.49352340e+03 -2.17265096e-03 1.1926e-03 1.53 - GE3 -3.49352371e+03 -3.10243684e-04 5.2845e-04 1.53 - GE4 -3.49352380e+03 -8.16627075e-05 1.5799e-04 1.54 - GE5 -3.49352380e+03 -5.42635391e-06 3.7309e-05 1.54 - GE6 -3.49352380e+03 -3.43472956e-07 2.5194e-05 1.54 - GE7 -3.49352380e+03 -1.15765539e-07 3.8668e-06 1.54 - GE8 -3.49352380e+03 -1.13688975e-09 5.6264e-07 1.54 - GE9 -3.49352380e+03 -2.01082541e-11 4.5304e-08 1.55 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -0.0334245876 0.0000000000 -0.0000000000 - 0.0000000000 -0.0334245876 0.0000000000 - -0.0000000000 0.0000000000 -0.1120688169 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.059639 kbar - ETOT DIFF (eV) : -0.000596 - LARGEST GRAD (eV/Angstrom) : 0.096129 - DONE(189.749542 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 11 (CELL_CHANGE# 11 IONS_CHANGE# 1) - ================================================================ - DONE(189.794920 SEC) : LOCAL POTENTIAL - DONE(189.842249 SEC) : SYMMETRY - DONE(189.842650 SEC) : INIT K-POINTS - DONE(190.112781 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49352415e+03 0.00000000e+00 1.9115e-04 1.63 - GE2 -3.49352416e+03 -9.56097446e-06 7.8644e-05 1.53 - GE3 -3.49352416e+03 -1.16113180e-06 3.7088e-05 1.53 - GE4 -3.49352416e+03 -3.66799304e-07 1.1934e-05 1.53 - GE5 -3.49352416e+03 -3.15637719e-08 4.4547e-06 1.53 - GE6 -3.49352416e+03 -3.02242528e-09 1.5929e-06 1.53 - GE7 -3.49352416e+03 -5.23588002e-10 4.2873e-07 1.53 - GE8 -3.49352416e+03 -1.62412822e-11 5.2811e-08 1.53 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -1.4869166206 0.0000000000 0.0000000000 - 0.0000000000 -1.4869166206 -0.0000000000 - -0.0000000000 0.0000000000 -5.0577419627 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -2.677192 kbar - ETOT DIFF (eV) : -0.000358 - LARGEST GRAD (eV/Angstrom) : 0.074335 - DONE(204.596566 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 12 (CELL_CHANGE# 12 IONS_CHANGE# 1) - ================================================================ - DONE(204.641717 SEC) : LOCAL POTENTIAL - DONE(204.688731 SEC) : SYMMETRY - DONE(204.689118 SEC) : INIT K-POINTS - DONE(204.957491 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49352526e+03 0.00000000e+00 4.6305e-04 1.63 - GE2 -3.49352527e+03 -4.27177818e-06 1.2794e-04 1.54 - GE3 -3.49352527e+03 -1.63113517e-06 1.2772e-04 1.55 - GE4 -3.49352527e+03 -4.03242267e-06 1.6851e-05 1.55 - GE5 -3.49352527e+03 -3.77950105e-08 6.5839e-06 1.54 - GE6 -3.49352527e+03 -9.11522628e-09 3.0356e-06 1.55 - GE7 -3.49352527e+03 -2.62799414e-09 5.5805e-07 1.54 - GE8 -3.49352527e+03 -1.00541271e-11 7.9350e-08 1.54 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 1.1066430257 0.0000000000 0.0000000000 - 0.0000000000 1.1066430257 -0.0000000000 - 0.0000000000 0.0000000000 -0.6031132635 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.536724 kbar - ETOT DIFF (eV) : -0.001113 - LARGEST GRAD (eV/Angstrom) : 0.045035 - DONE(219.564727 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 13 (CELL_CHANGE# 13 IONS_CHANGE# 1) - ================================================================ - DONE(219.609809 SEC) : LOCAL POTENTIAL - DONE(219.656854 SEC) : SYMMETRY - DONE(219.657241 SEC) : INIT K-POINTS - DONE(219.928736 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49352543e+03 0.00000000e+00 3.1433e-04 1.63 - GE2 -3.49352545e+03 -2.06739759e-05 9.1980e-05 1.53 - GE3 -3.49352545e+03 -1.24400720e-06 4.8297e-05 1.54 - GE4 -3.49352545e+03 -7.50668970e-07 2.0489e-05 1.54 - GE5 -3.49352545e+03 -1.02459289e-07 2.2467e-06 1.54 - GE6 -3.49352545e+03 -5.80819187e-10 4.3033e-07 1.54 - GE7 -3.49352545e+03 -7.73394390e-13 2.1190e-07 1.54 - GE8 -3.49352545e+03 -1.31477046e-11 3.3350e-08 1.54 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 2.6046731997 0.0000000000 -0.0000000000 - 0.0000000000 2.6046731997 0.0000000000 - -0.0000000000 0.0000000000 2.0355843098 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 2.414977 kbar - ETOT DIFF (eV) : -0.000178 - LARGEST GRAD (eV/Angstrom) : 0.033492 - DONE(234.491549 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 14 (CELL_CHANGE# 14 IONS_CHANGE# 1) - ================================================================ - DONE(234.536885 SEC) : LOCAL POTENTIAL - DONE(234.584217 SEC) : SYMMETRY - DONE(234.584627 SEC) : INIT K-POINTS - DONE(234.852005 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49352571e+03 0.00000000e+00 2.3643e-04 1.63 - GE2 -3.49352573e+03 -1.83137139e-05 1.5099e-04 1.54 - GE3 -3.49352573e+03 -4.54515608e-06 4.3895e-05 1.53 - GE4 -3.49352573e+03 2.33178409e-09 1.6200e-05 1.53 - GE5 -3.49352574e+03 -2.67524854e-08 5.5526e-06 1.53 - GE6 -3.49352574e+03 -1.08986737e-08 3.8741e-06 1.53 - GE7 -3.49352574e+03 -1.71848234e-09 3.7894e-07 1.54 - GE8 -3.49352574e+03 -1.54678878e-11 7.8206e-08 1.54 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -0.1457261873 0.0000000000 0.0000000000 - 0.0000000000 -0.1457261873 0.0000000000 - 0.0000000000 0.0000000000 0.1540702038 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.045794 kbar - ETOT DIFF (eV) : -0.000284 - LARGEST GRAD (eV/Angstrom) : 0.006450 - - ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Geometry relaxation thresholds are reached within 13 steps. - ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - - TIME STATISTICS ------------------------------------------------------------------ - CLASS_NAME NAME TIME/s CALLS AVG/s PER/% ------------------------------------------------------------------ - total 249.37 145 1.72 100.00 - Driver atomic_world 249.37 1 249.37 100.00 - Relax_Driver relax_driver 248.34 1 248.34 99.59 - ESolver_KS runner 218.20 14 15.59 87.50 - ESolver_KS_LCAO before_scf 4.98 14 0.36 2.00 - Potential cal_veff 3.28 141 0.02 1.32 - PotXC cal_veff 2.92 141 0.02 1.17 - XC_Functional v_xc 3.45 169 0.02 1.38 - HSolverLCAO solve 206.65 127 1.63 82.87 - HamiltLCAO updateHk 103.94 1778 0.06 41.68 - OperatorLCAO init 103.93 8890 0.01 41.68 - Veff contributeHR 102.27 127 0.81 41.01 - Gint cal_gint_vl 102.27 127 0.81 41.01 - HSolverLCAO hamiltSolvePsiK 17.29 1778 0.01 6.93 - DiagoElpa elpa_solve 14.16 1778 0.01 5.68 - LCAO_domain dm2rho 84.04 127 0.66 33.70 - Gint cal_gint_rho 82.70 127 0.65 33.16 - ESolver_KS_LCAO cal_force 30.11 14 2.15 12.08 - Force_Stress_LCAO getForceStress 30.11 14 2.15 12.07 - Stress stress_loc 2.65 14 0.19 1.06 - Stress stress_cc 3.65 14 0.26 1.46 - Gint cal_gint_fvl 19.15 14 1.37 7.68 ------------------------------------------------------------------ - - - START Time : Fri Jun 26 14:29:54 2026 - FINISH Time : Fri Jun 26 14:34:03 2026 - TOTAL Time : 249 - SEE INFORMATION IN : OUT.CaOMgO/ diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/8/str.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/8/str.out deleted file mode 100644 index 92978786dd7..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/8/str.out +++ /dev/null @@ -1,12 +0,0 @@ -4.194000 0.000000 0.000000 -0.000000 4.194000 0.000000 -0.000000 0.000000 4.194000 --0.000000 -0.500000 -1.500000 -0.000000 0.500000 -1.500000 -0.500000 -0.000000 1.500000 -0.500000 0.000000 -0.500000 Mg -0.500000 0.000000 -1.000000 O -0.500000 0.000000 -1.500000 Ca -0.500000 -0.000000 1.000000 O -0.500000 -0.000000 0.500000 Ca -0.500000 0.000000 0.000000 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/8/str_relax.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/8/str_relax.out deleted file mode 100644 index 057dfd11241..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/8/str_relax.out +++ /dev/null @@ -1,12 +0,0 @@ -0 -2.3515095 -6.95231189 --0 2.3515095 -6.95231189 -2.3515095 -0 6.95231189 -1 0 0 -0 1 0 -0 0 1 -0.0043205017 0.0043205017 0 Ca -0.3290128313 0.3290128313 0 Ca -0.666666667 0.666666667 0 Mg -0.8244764336 0.8244764336 0 O -0.166666667 0.166666667 0 O -0.5088568994 0.5088568994 0 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/9/INPUT b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/9/INPUT deleted file mode 100644 index b2e869024c5..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/9/INPUT +++ /dev/null @@ -1,9 +0,0 @@ -INPUT_PARAMETERS -suffix CaOMgO -calculation cell-relax -ecutwfc 100 -basis_type lcao -kspacing 0.5 -scf_nmax 100 -pseudo_dir /home/chenshengjun/ABACUS-pot/apns-pseudopotentials-v1 -orbital_dir /home/chenshengjun/ABACUS-pot/apns-orbitals-efficiency-v1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/9/KPT b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/9/KPT deleted file mode 100644 index 8719a39c88d..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/9/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -3 3 4 0 0 0 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/9/STRU b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/9/STRU deleted file mode 100644 index c9cad509f0b..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/9/STRU +++ /dev/null @@ -1,38 +0,0 @@ -ATOMIC_SPECIES -Ca 40.078 Ca.upf -Mg 24.305 Mg.PD04.PBE.UPF -O 15.999 O.upf - -NUMERICAL_ORBITAL -Ca_gga_10au_100Ry_4s2p1d.orb -Mg_gga_9au_100Ry_2s1p.orb -O_gga_6au_100Ry_2s2p1d.orb - -LATTICE_CONSTANT -1.889726 - -LATTICE_VECTORS -0.000000000 -2.097000000 -6.291000000 -0.000000000 2.097000000 -6.291000000 -2.097000000 0.000000000 6.291000000 - -ATOMIC_POSITIONS -Direct - -Ca -0.0 -1 -0.333333333 0.333333333 1.000000000 1 1 1 - -Mg -0.0 -2 -0.666666667 0.666666667 1.000000000 1 1 1 -1.000000000 1.000000000 1.000000000 1 1 1 - -O -0.0 -3 -0.833333333 0.833333333 1.000000000 1 1 1 -0.166666667 0.166666667 1.000000000 1 1 1 -0.500000000 0.500000000 1.000000000 1 1 1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/9/energy b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/9/energy deleted file mode 100644 index f3372937c86..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/9/energy +++ /dev/null @@ -1 +0,0 @@ --2466.6561866422580351 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/9/log.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/9/log.out deleted file mode 100644 index ebf1f5b7eb0..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/9/log.out +++ /dev/null @@ -1,372 +0,0 @@ - - ABACUS v3.11.0-beta.4 - - Atomic-orbital Based Ab-initio Computation at UStc - - Website: http://abacus.ustc.edu.cn/ - Documentation: https://abacus.deepmodeling.com/ - Repository: https://github.com/abacusmodeling/abacus-develop - https://github.com/deepmodeling/abacus-develop - Commit: unknown - - Fri Jun 26 14:27:23 2026 - MAKE THE DIR : OUT.CaOMgO/ - RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz (x2) - WARNING: some of potential function is set to zero cause of less than 1e-30. - WARNING: some of potential function is set to zero cause of less than 1e-30. - WARNING: some of potential function is set to zero cause of less than 1e-30. - -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - Warning: the number of valence electrons in pseudopotential > 2 for Ca: [Ar] 4s2 - Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. - If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - - UNIFORM GRID DIM : 80 * 80 * 80 - UNIFORM GRID DIM(BIG): 20 * 20 * 20 - DONE(0.224996 SEC) : SYMMETRY - DONE(0.225094 SEC) : SETUP UNITCELL - DONE(0.363658 SEC) : INIT K-POINTS - ---------------------------------------------------------------- - Cell relaxation calculations - ---------------------------------------------------------------- - SPIN KPOINTS PROCESSES THREADS/PROC THREADS/TOTAL - 1 14 24 1 24 - ---------------------------------------------------------------- - Use Systematically Improvable Atomic bases - ---------------------------------------------------------------- - TOTAL NBASE 64 - ELEMENT ORBITALS NBASE NATOM - Ca 4s2p1d-10au 15 1 - Mg 2s1p-9au 5 2 - O 2s2p1d-6au 13 3 - ---------------------------------------------------------------- - Initial plane wave basis and FFT box - ---------------------------------------------------------------- - DONE(0.372987 SEC) : INIT PLANEWAVE - START CHARGE : ATOMIC - DONE(1.00293 SEC) : CHARGE - DONE(1.02934 SEC) : POTENTIALS - - ================================================================ - RELAX STEP: 1 (CELL_CHANGE# 1 IONS_CHANGE# 1) - ================================================================ - DONE(1.29722 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.45796507e+03 0.00000000e+00 1.7332e-01 1.98 - GE2 -2.46207112e+03 -4.10605650e+00 1.4343e-01 1.86 - GE3 -2.46498007e+03 -2.90894817e+00 2.2906e-02 1.87 - GE4 -2.46497817e+03 1.90161730e-03 1.2675e-02 1.87 - GE5 -2.46500247e+03 -2.43018960e-02 3.7008e-03 1.87 - GE6 -2.46500427e+03 -1.79617469e-03 4.6597e-04 1.86 - GE7 -2.46500429e+03 -2.58667423e-05 1.2975e-04 1.87 - GE8 -2.46500430e+03 -3.00783519e-07 3.1356e-05 1.87 - GE9 -2.46500430e+03 -1.56927136e-07 1.7606e-06 1.86 - GE10 -2.46500430e+03 -3.31012799e-10 2.5854e-07 1.87 - GE11 -2.46500430e+03 -6.57385232e-12 2.1441e-08 1.87 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 442.9894411705 0.0000000000 0.0000000000 - -0.0000000000 442.9894411705 -0.0000000000 - 0.0000000000 -0.0000000000 425.9771039282 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 437.318662 kbar - ETOT DIFF (eV) : 0.000000 - LARGEST GRAD (eV/Angstrom) : 2.245268 - DONE(24.092735 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 2 (CELL_CHANGE# 2 IONS_CHANGE# 1) - ================================================================ - DONE(24.138016 SEC) : LOCAL POTENTIAL - DONE(24.185288 SEC) : SYMMETRY - DONE(24.185691 SEC) : INIT K-POINTS - DONE(24.449284 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.46590104e+03 0.00000000e+00 2.6551e-02 1.14 - GE2 -2.46601198e+03 -1.10938208e-01 2.0149e-02 1.05 - GE3 -2.46606849e+03 -5.65104428e-02 3.7023e-03 1.06 - GE4 -2.46607064e+03 -2.14704484e-03 2.5006e-03 1.06 - GE5 -2.46607106e+03 -4.24776225e-04 1.3546e-03 1.05 - GE6 -2.46607119e+03 -1.20306515e-04 4.7405e-04 1.05 - GE7 -2.46607120e+03 -1.12301599e-05 3.5182e-05 1.05 - GE8 -2.46607120e+03 -8.12996050e-08 2.3640e-06 1.05 - GE9 -2.46607120e+03 -1.03634848e-10 4.2665e-07 1.05 - GE10 -2.46607120e+03 -5.02706354e-12 6.0794e-08 1.07 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -133.1317683244 0.0000000000 -0.0000000000 - -0.0000000000 -133.1317683244 0.0000000000 - -0.0000000000 0.0000000000 -159.4722739890 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -141.911937 kbar - ETOT DIFF (eV) : -1.066901 - LARGEST GRAD (eV/Angstrom) : 0.820506 - DONE(36.750834 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 3 (CELL_CHANGE# 3 IONS_CHANGE# 1) - ================================================================ - DONE(36.796138 SEC) : LOCAL POTENTIAL - DONE(36.843791 SEC) : SYMMETRY - DONE(36.844219 SEC) : INIT K-POINTS - DONE(37.130647 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.46615268e+03 0.00000000e+00 3.8969e-02 1.40 - GE2 -2.46651053e+03 -3.57841835e-01 2.6694e-02 1.33 - GE3 -2.46661715e+03 -1.06628922e-01 4.3048e-03 1.33 - GE4 -2.46661768e+03 -5.28019735e-04 2.3963e-03 1.33 - GE5 -2.46661840e+03 -7.17317794e-04 1.1650e-03 1.33 - GE6 -2.46661861e+03 -2.10424312e-04 2.7765e-04 1.33 - GE7 -2.46661861e+03 -3.14435013e-06 3.5238e-05 1.36 - GE8 -2.46661861e+03 -3.27211566e-08 3.4882e-06 1.33 - GE9 -2.46661861e+03 -2.58313726e-10 4.4888e-07 1.34 - GE10 -2.46661861e+03 -1.46944934e-11 1.1127e-07 1.34 - GE11 -2.46661861e+03 -8.50733829e-12 3.3719e-09 1.34 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 5.8587109227 0.0000000000 -0.0000000000 - 0.0000000000 5.8587109227 0.0000000000 - 0.0000000000 0.0000000000 -26.0509530562 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -4.777844 kbar - ETOT DIFF (eV) : -0.547417 - LARGEST GRAD (eV/Angstrom) : 0.598142 - DONE(53.804812 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 4 (CELL_CHANGE# 4 IONS_CHANGE# 1) - ================================================================ - DONE(53.850186 SEC) : LOCAL POTENTIAL - DONE(53.897734 SEC) : SYMMETRY - DONE(53.898156 SEC) : INIT K-POINTS - DONE(54.180982 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.46659153e+03 0.00000000e+00 1.0980e-02 1.40 - GE2 -2.46661165e+03 -2.01117921e-02 6.4790e-03 1.34 - GE3 -2.46661845e+03 -6.80130557e-03 1.3187e-03 1.34 - GE4 -2.46661857e+03 -1.25782955e-04 6.9367e-04 1.34 - GE5 -2.46661860e+03 -2.25794461e-05 2.9227e-04 1.34 - GE6 -2.46661861e+03 -1.66547593e-05 1.2234e-04 1.34 - GE7 -2.46661861e+03 -8.31953880e-07 8.5677e-06 1.34 - GE8 -2.46661861e+03 -3.20262617e-09 7.5708e-07 1.35 - GE9 -2.46661861e+03 -1.77880710e-11 1.0341e-07 1.34 - GE10 -2.46661861e+03 -2.32018317e-12 6.4411e-09 1.34 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 5.8587221292 0.0000000000 0.0000000000 - 0.0000000000 5.8587221292 0.0000000000 - -0.0000000000 -0.0000000000 -26.0509411857 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -4.777832 kbar - ETOT DIFF (eV) : -0.000000 - LARGEST GRAD (eV/Angstrom) : 0.598142 - DONE(69.533395 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 5 (CELL_CHANGE# 5 IONS_CHANGE# 1) - ================================================================ - DONE(69.578755 SEC) : LOCAL POTENTIAL - DONE(69.626118 SEC) : SYMMETRY - DONE(69.626544 SEC) : INIT K-POINTS - DONE(69.911317 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.46664945e+03 0.00000000e+00 2.1443e-03 1.40 - GE2 -2.46664945e+03 7.74118868e-06 6.6170e-04 1.33 - GE3 -2.46664950e+03 -5.36457722e-05 5.4404e-04 1.33 - GE4 -2.46664953e+03 -3.27255235e-05 6.3383e-05 1.33 - GE5 -2.46664953e+03 -2.43532226e-07 4.4869e-05 1.34 - GE6 -2.46664953e+03 -3.44280767e-07 8.2739e-06 1.33 - GE7 -2.46664953e+03 -6.34299409e-09 1.1660e-06 1.34 - GE8 -2.46664953e+03 -3.55761420e-11 5.7253e-08 1.34 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 0.7457446124 0.0000000000 0.0000000000 - 0.0000000000 0.7457446124 0.0000000000 - -0.0000000000 0.0000000000 -7.9716573935 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -2.160056 kbar - ETOT DIFF (eV) : -0.030920 - LARGEST GRAD (eV/Angstrom) : 0.233010 - DONE(82.556276 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 6 (CELL_CHANGE# 6 IONS_CHANGE# 1) - ================================================================ - DONE(82.601579 SEC) : LOCAL POTENTIAL - DONE(82.649220 SEC) : SYMMETRY - DONE(82.649624 SEC) : INIT K-POINTS - DONE(82.934568 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.46665448e+03 0.00000000e+00 8.6793e-04 1.39 - GE2 -2.46665448e+03 -1.37217102e-06 2.6158e-04 1.34 - GE3 -2.46665449e+03 -2.37986099e-06 1.5915e-04 1.34 - GE4 -2.46665449e+03 -3.39609426e-06 2.6252e-05 1.33 - GE5 -2.46665449e+03 -4.62261694e-08 6.2854e-06 1.34 - GE6 -2.46665449e+03 -1.58700529e-09 2.1482e-06 1.33 - GE7 -2.46665449e+03 -1.35692046e-09 4.7084e-07 1.33 - GE8 -2.46665449e+03 -3.48027476e-12 2.1043e-08 1.34 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -1.8931918410 0.0000000000 0.0000000000 - 0.0000000000 -1.8931918410 -0.0000000000 - -0.0000000000 0.0000000000 5.0112833444 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.408300 kbar - ETOT DIFF (eV) : -0.004957 - LARGEST GRAD (eV/Angstrom) : 0.156040 - DONE(95.590786 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 7 (CELL_CHANGE# 7 IONS_CHANGE# 1) - ================================================================ - DONE(95.635922 SEC) : LOCAL POTENTIAL - DONE(95.682526 SEC) : SYMMETRY - DONE(95.682980 SEC) : INIT K-POINTS - DONE(95.965195 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.46665580e+03 0.00000000e+00 1.5735e-03 1.40 - GE2 -2.46665605e+03 -2.50457712e-04 4.2667e-04 1.34 - GE3 -2.46665606e+03 -5.43166984e-06 2.1066e-04 1.34 - GE4 -2.46665606e+03 -8.42403212e-07 7.4409e-05 1.34 - GE5 -2.46665606e+03 -1.40137130e-06 4.3460e-05 1.34 - GE6 -2.46665606e+03 -1.16636768e-07 1.2704e-05 1.34 - GE7 -2.46665606e+03 -2.79164439e-08 1.3764e-06 1.34 - GE8 -2.46665606e+03 -6.03247624e-11 1.3228e-07 1.34 - GE9 -2.46665606e+03 2.70688037e-12 1.1097e-08 1.36 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -1.2050526366 0.0000000000 -0.0000000000 - 0.0000000000 -1.2050526366 0.0000000000 - 0.0000000000 0.0000000000 2.8907573070 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.160217 kbar - ETOT DIFF (eV) : -0.001572 - LARGEST GRAD (eV/Angstrom) : 0.007101 - DONE(109.987333 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 8 (CELL_CHANGE# 8 IONS_CHANGE# 1) - ================================================================ - DONE(110.032441 SEC) : LOCAL POTENTIAL - DONE(110.079996 SEC) : SYMMETRY - DONE(110.080404 SEC) : INIT K-POINTS - DONE(110.362259 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.46665580e+03 0.00000000e+00 1.1083e-03 1.40 - GE2 -2.46665604e+03 -2.39927318e-04 3.3451e-04 1.33 - GE3 -2.46665606e+03 -1.74397543e-05 1.8026e-04 1.33 - GE4 -2.46665607e+03 -9.07114783e-06 6.0439e-05 1.34 - GE5 -2.46665607e+03 -2.42679172e-07 1.3083e-05 1.34 - GE6 -2.46665607e+03 -4.62230758e-08 1.1034e-05 1.33 - GE7 -2.46665607e+03 -1.08333219e-08 9.3271e-07 1.34 - GE8 -2.46665607e+03 -3.94431139e-11 5.9472e-08 1.36 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -1.1529643885 0.0000000000 0.0000000000 - 0.0000000000 -1.1529643885 0.0000000000 - 0.0000000000 0.0000000000 2.7526558187 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.148909 kbar - ETOT DIFF (eV) : -0.000007 - LARGEST GRAD (eV/Angstrom) : 0.008090 - DONE(123.041743 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 9 (CELL_CHANGE# 9 IONS_CHANGE# 1) - ================================================================ - DONE(123.087253 SEC) : LOCAL POTENTIAL - DONE(123.134971 SEC) : SYMMETRY - DONE(123.135397 SEC) : INIT K-POINTS - DONE(123.417867 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.46665617e+03 0.00000000e+00 2.0048e-04 1.40 - GE2 -2.46665618e+03 -2.28162830e-06 9.7686e-05 1.34 - GE3 -2.46665618e+03 -2.04572058e-06 4.9687e-05 1.34 - GE4 -2.46665618e+03 -4.38346406e-07 9.4783e-06 1.34 - GE5 -2.46665618e+03 -2.07184623e-08 5.3657e-06 1.34 - GE6 -2.46665618e+03 -4.66163469e-09 1.1155e-06 1.34 - GE7 -2.46665618e+03 -4.79504522e-11 5.2306e-08 1.34 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -0.6117997337 0.0000000000 -0.0000000000 - 0.0000000000 -0.6117997337 0.0000000000 - -0.0000000000 0.0000000000 0.5508495059 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.224250 kbar - ETOT DIFF (eV) : -0.000109 - LARGEST GRAD (eV/Angstrom) : 0.005205 - DONE(134.750656 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 10 (CELL_CHANGE# 10 IONS_CHANGE# 1) - ================================================================ - DONE(134.795990 SEC) : LOCAL POTENTIAL - DONE(134.842475 SEC) : SYMMETRY - DONE(134.842878 SEC) : INIT K-POINTS - DONE(135.126135 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.46665619e+03 0.00000000e+00 1.1428e-04 1.40 - GE2 -2.46665619e+03 9.16696637e-08 5.2488e-05 1.33 - GE3 -2.46665619e+03 -6.26539170e-07 3.2919e-05 1.33 - GE4 -2.46665619e+03 -1.59346313e-07 5.1513e-06 1.34 - GE5 -2.46665619e+03 -4.34454299e-09 2.6838e-06 1.34 - GE6 -2.46665619e+03 -7.98529708e-10 1.8442e-07 1.33 - GE7 -2.46665619e+03 5.02706354e-12 2.4151e-08 1.36 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -0.4190930528 0.0000000000 -0.0000000000 - 0.0000000000 -0.4190930528 -0.0000000000 - 0.0000000000 0.0000000000 -0.2185014891 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.352229 kbar - ETOT DIFF (eV) : -0.000008 - LARGEST GRAD (eV/Angstrom) : 0.009524 - - ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Geometry relaxation thresholds are reached within 9 steps. - ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - - TIME STATISTICS ------------------------------------------------------------------ - CLASS_NAME NAME TIME/s CALLS AVG/s PER/% ------------------------------------------------------------------ - total 146.46 105 1.39 100.00 - Driver atomic_world 146.46 1 146.46 100.00 - Relax_Driver relax_driver 145.43 1 145.43 99.30 - ESolver_KS runner 127.04 10 12.70 86.74 - ESolver_KS_LCAO before_scf 3.63 10 0.36 2.48 - Potential cal_veff 2.39 99 0.02 1.63 - PotXC cal_veff 2.14 99 0.02 1.46 - XC_Functional v_xc 2.53 119 0.02 1.73 - HSolverLCAO solve 118.72 89 1.33 81.06 - HamiltLCAO updateHk 59.19 1246 0.05 40.42 - OperatorLCAO init 59.19 6230 0.01 40.41 - Veff contributeHR 58.26 89 0.65 39.78 - Gint cal_gint_vl 58.26 89 0.65 39.78 - HSolverLCAO hamiltSolvePsiK 10.13 1246 0.01 6.92 - DiagoElpa elpa_solve 8.15 1246 0.01 5.57 - LCAO_domain dm2rho 48.64 89 0.55 33.21 - Gint cal_gint_rho 48.03 89 0.54 32.80 - ESolver_KS_LCAO cal_force 18.36 10 1.84 12.54 - Force_Stress_LCAO getForceStress 18.36 10 1.84 12.54 - Stress stress_loc 1.86 10 0.19 1.27 - Stress stress_cc 2.59 10 0.26 1.77 - Gint cal_gint_fvl 11.21 10 1.12 7.65 ------------------------------------------------------------------ - - - START Time : Fri Jun 26 14:27:23 2026 - FINISH Time : Fri Jun 26 14:29:50 2026 - TOTAL Time : 147 - SEE INFORMATION IN : OUT.CaOMgO/ diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/9/str.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/9/str.out deleted file mode 100644 index 1dcd3669ff2..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/9/str.out +++ /dev/null @@ -1,12 +0,0 @@ -4.194000 0.000000 0.000000 -0.000000 4.194000 0.000000 -0.000000 0.000000 4.194000 --0.000000 -0.500000 -1.500000 -0.000000 0.500000 -1.500000 -0.500000 -0.000000 1.500000 -0.500000 0.000000 -0.500000 Mg -0.500000 0.000000 -1.000000 O -0.500000 0.000000 -1.500000 Mg -0.500000 -0.000000 1.000000 O -0.500000 -0.000000 0.500000 Ca -0.500000 0.000000 0.000000 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/9/str_relax.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/9/str_relax.out deleted file mode 100644 index dad7f16e707..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/9/str_relax.out +++ /dev/null @@ -1,12 +0,0 @@ -0 -2.26251735 -6.68180991 --0 2.26251735 -6.68180991 -2.26251735 -0 6.68180991 -1 0 0 -0 1 0 -0 0 1 -0.333333333 0.333333333 0 Ca -0.6621851043 0.6621851043 0 Mg -0.0044815627 0.0044815627 0 Mg -0.833333333 0.833333333 0 O -0.159716382 0.159716382 0 O -0.5069502849999999 0.5069502849999999 0 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/abacus.wrap b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/abacus.wrap index f157d1c5229..525a9094bb6 100644 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/abacus.wrap +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/abacus.wrap @@ -7,5 +7,5 @@ basis_type lcao kspacing 0.5 scf_nmax 100 # ... 其他参数 ... -pseudo_dir ../../tests/PP_ORB/ -orbital_dir ../../tests/PP_ORB/ \ No newline at end of file +pseudo_dir ../../../../../tests/PP_ORB/PP +orbital_dir ../../../../../tests/PP_ORB/ORB \ No newline at end of file diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/clusters.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/clusters.out index d722b040d0e..7985479a36d 100644 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/clusters.out +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/clusters.out @@ -13,39 +13,3 @@ 1.000000 1.000000 1.000000 0.500000 1.000000 1.500000 -3 -4.194000 -2 -1.000000 1.000000 1.000000 -0.000000 1.000000 1.000000 - -12 -5.136580 -2 -1.000000 1.000000 1.000000 -0.500000 2.000000 0.500000 - -6 -5.931212 -2 -1.000000 1.000000 1.000000 -0.000000 -0.000000 1.000000 - -12 -6.631296 -2 -1.000000 1.000000 1.000000 -2.500000 1.000000 0.500000 - -4 -7.264221 -2 -1.000000 1.000000 1.000000 --0.000000 2.000000 -0.000000 - -24 -7.846256 -2 -1.000000 1.000000 1.000000 -2.500000 -0.000000 1.500000 - diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/eci.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/eci.out index 07316217e07..17bcc77779c 100644 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/eci.out +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/eci.out @@ -1,9 +1,3 @@ -0.117398 -0.007162 --0.007216 -0.010457 --0.006054 -0.002836 --0.002322 -0.001650 --0.001323 +0.130321 +0.007168 +-0.022996 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/fit.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/fit.out index 921eaf1fd07..0f365ea03da 100644 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/fit.out +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/fit.out @@ -1,18 +1,5 @@ -0.000000 0.000000 -0.010338 0.010338 1.000000 0 -1.000000 -0.000000 0.003986 -0.003986 1.000000 1 -0.500000 0.097742 0.096443 0.001300 1.000000 2 -0.500000 0.236588 0.230907 0.005682 1.000000 3 -0.333333 0.089340 0.094494 -0.005155 1.000000 4 -0.666667 0.099141 0.099269 -0.000128 1.000000 5 -0.333333 0.100254 0.099835 0.000419 1.000000 6 -0.666667 0.100389 0.104610 -0.004221 1.000000 7 -0.333333 0.121083 0.132525 -0.011443 1.000000 8 -0.666667 0.142269 0.137300 0.004969 1.000000 9 -0.500000 0.113104 0.109680 0.003424 1.000000 11 -0.500000 0.121998 0.119971 0.002028 1.000000 14 -0.250000 0.092037 0.105603 -0.013566 1.000000 18 -0.500000 0.112475 0.104503 0.007972 1.000000 19 -0.750000 0.112225 0.112765 -0.000540 1.000000 20 -0.500000 0.109707 0.107869 0.001838 1.000000 22 -0.500000 0.138788 0.126663 0.012124 1.000000 25 -0.400000 0.104106 0.115162 -0.011056 1.000000 53 +0.000000 0.000000 -0.014824 0.014824 1.000000 0 +1.000000 -0.000000 -0.000488 0.000488 1.000000 1 +0.500000 0.097742 0.130321 -0.032579 1.000000 2 +0.500000 0.236588 0.176314 0.060275 1.000000 3 +0.333333 0.100254 0.143263 -0.043009 1.000000 6 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/gs.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/gs.out index a431cbcb873..36c0de1c90f 100644 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/gs.out +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/gs.out @@ -1,2 +1,2 @@ -0.000000 0.000000 -0.010338 0 -1.000000 -0.000000 0.003986 1 +0.000000 0.000000 -0.014824 0 +1.000000 -0.000000 -0.000488 1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/predstr.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/predstr.out index fdf749aa3a7..0f7c5318f4a 100644 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/predstr.out +++ b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/predstr.out @@ -1,224 +1,6 @@ -0.250000 0.000000 0.074576 ? u -0.750000 0.000000 0.081738 ? u -0.250000 0.000000 0.079721 ? u -0.750000 0.000000 0.086883 ? u -0.250000 0.000000 0.101573 ? u -0.750000 0.000000 0.108735 ? u -0.250000 0.000000 0.107286 ? u -0.750000 0.000000 0.114448 ? u -0.250000 0.000000 0.116683 ? u -0.750000 0.000000 0.123845 ? u -0.250000 0.000000 0.168805 ? u -0.750000 0.000000 0.175967 ? u -0.200000 0.000000 0.057593 ? u -0.400000 0.000000 0.095274 ? u -0.400000 0.000000 0.090708 ? u -0.600000 0.000000 0.098138 ? u -0.600000 0.000000 0.093573 ? u -0.800000 0.000000 0.066187 ? u -0.200000 0.000000 0.065452 ? u -0.400000 0.000000 0.109732 ? u -0.400000 0.000000 0.099826 ? u 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100644 index 00000000000..224d7cd38ed --- /dev/null +++ b/tests/PP_ORB/ORB/Mg_gga_9au_100Ry_2s1p.orb @@ -0,0 +1,696 @@ +--------------------------------------------------------------------------- +Element Mg +Energy Cutoff(Ry) 100 +Radius Cutoff(a.u.) 9 +Lmax 1 +Number of Sorbital--> 2 +Number of Porbital--> 1 +--------------------------------------------------------------------------- +SUMMARY END + +Mesh 901 +dr 0.01 + Type L N + 0 0 0 + 1.19820823834558e-01 1.19835647099913e-01 1.19880107893781e-01 1.19954179213273e-01 + 1.20057816066004e-01 1.20190955489024e-01 1.20353516575916e-01 1.20545400512625e-01 + 1.20766490622758e-01 1.21016652423219e-01 1.21295733691195e-01 1.21603564543621e-01 + 1.21939957530347e-01 1.22304707742362e-01 1.22697592936449e-01 1.23118373677753e-01 + 1.23566793501758e-01 1.24042579097190e-01 1.24545440511371e-01 1.25075071379520e-01 + 1.25631149179467e-01 1.26213335513158e-01 1.26821276416287e-01 1.27454602697251e-01 + 1.28112930306507e-01 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1.13426827567977e-04 9.71530115413842e-05 8.24066995311761e-05 + 6.91425006083871e-05 5.73086113857404e-05 4.68470325432539e-05 3.76938221358075e-05 + 2.97793838286927e-05 2.30287880475867e-05 1.73621238553423e-05 1.26948792527333e-05 + 8.93834745775361e-06 6.00005661305789e-06 3.78422027282308e-06 2.19220594771163e-06 + 1.12301889744654e-06 4.73798331067479e-07 1.40323117471383e-07 1.75240880860496e-08 + -0.00000000000000e+00 diff --git a/tests/PP_ORB/PP/Ca.upf b/tests/PP_ORB/PP/Ca.upf new file mode 100644 index 00000000000..8fc928ffe76 --- /dev/null +++ b/tests/PP_ORB/PP/Ca.upf @@ -0,0 +1,8114 @@ + + + +This pseudopotential file has been produced using the code +ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +fully-relativistic version 3.3.0 08/16/2017 by D. R. Hamann +The code is available through a link at URL www.mat-simresearch.com. +Documentation with the package provides a full discription of the +input data below. + + +While it is not required under the terms of the GNU GPL, it is +suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +in any publication using these pseudopotentials. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +Ca 20.00 3 3 4 both +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 6.00 +3 0 2.00 +3 1 6.00 +4 0 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +2 +# +# l, rc, ep, ncon, nbas, qcut +0 1.45000 -1.73039 4 8 8.20000 +1 1.45000 -1.02446 4 8 8.40000 +2 1.85000 -0.00000 4 8 8.00000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.30000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 1.59198 +1 2 1.99530 +2 2 2.00000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 6.00000 1.28000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +4.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf +0 +# nvcnf +# n l f + + + + + + + + +0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 +0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 +0.1600 0.1700 0.1800 0.1900 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scalar-relativistic version 3.3.1 12/12/2017 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Mg 12.00 3 1 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.30000 -0.17292 4 7 3.10000 + 1 2.10000 -0.00000 4 7 5.10000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.00000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 3.00000 + 1 2 2.90000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact + 3 4.00000 1.30000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 4.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 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been produced using the code +ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +scalar-relativistic version 3.3.0 08/16/2017 by D. R. Hamann +The code is available through a link at URL www.mat-simresearch.com. +Documentation with the package provides a full discription of the +input data below. + + +While it is not required under the terms of the GNU GPL, it is +suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +in any publication using these pseudopotentials. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +O 8.00 1 2 4 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 4.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +2 +# +# l, rc, ep, ncon, nbas, qcut +0 1.35000 -0.88057 4 8 8.40000 +1 1.45000 -0.33187 4 8 9.30000 +2 1.25000 0.10000 4 8 6.00000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.20000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 1.00000 +1 2 1.00000 +2 1 1.00000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 4.00000 1.50000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf +0 +# nvcnf +# n l f + + + + + + + + +0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 +0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 +0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 +0.2400 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1.3770366832E-05 +1.3545045680E-05 1.3323413626E-05 1.3105410238E-05 1.2890976079E-05 +1.2680052682E-05 1.2472582520E-05 1.2268509042E-05 1.2067776617E-05 +1.1870330521E-05 1.1676116923E-05 1.1485082878E-05 1.1297176305E-05 +1.1112345978E-05 1.0930541508E-05 1.0751713334E-05 1.0575812704E-05 +1.0402791645E-05 1.0232603014E-05 1.0065200420E-05 9.9005382321E-06 +9.7385715649E-06 9.5792562698E-06 9.4225489209E-06 9.2684068038E-06 +9.1167879037E-06 8.9676508939E-06 8.8209551204E-06 8.6766605867E-06 +8.5347279828E-06 8.3951186259E-06 8.2577944667E-06 8.1227180793E-06 +7.9898526507E-06 7.8591619710E-06 7.7306104235E-06 7.6041629747E-06 +7.4797851651E-06 7.3574430950E-06 7.2371034143E-06 7.1187333456E-06 +7.0023006336E-06 6.8877735515E-06 6.7751208923E-06 6.6643119598E-06 +6.5553165610E-06 6.4481049973E-06 6.3426480563E-06 6.2389170043E-06 + + From b2a5192bdbcf76c8dc378fe1f7330233343de7fa Mon Sep 17 00:00:00 2001 From: Zanthoxylum Date: Thu, 2 Jul 2026 11:02:41 +0800 Subject: [PATCH 4/5] feat: update the validation of .orb/.upf extensions --- .../examples/CaO-MgO_maps/0/INPUT | 9 - .../examples/CaO-MgO_maps/0/KPT | 4 - .../examples/CaO-MgO_maps/0/STRU | 28 - .../examples/CaO-MgO_maps/0/energy | 1 - .../examples/CaO-MgO_maps/0/log.out | 243 --------- .../examples/CaO-MgO_maps/0/str.out | 8 - .../examples/CaO-MgO_maps/0/str_relax.out | 8 - .../examples/CaO-MgO_maps/1/INPUT | 9 - .../examples/CaO-MgO_maps/1/KPT | 4 - .../examples/CaO-MgO_maps/1/STRU | 28 - .../examples/CaO-MgO_maps/1/energy | 1 - .../examples/CaO-MgO_maps/1/log.out | 154 ------ .../examples/CaO-MgO_maps/1/str.out | 8 - .../examples/CaO-MgO_maps/1/str_relax.out | 8 - .../examples/CaO-MgO_maps/2/INPUT | 9 - .../examples/CaO-MgO_maps/2/KPT | 4 - .../examples/CaO-MgO_maps/2/STRU | 36 -- .../examples/CaO-MgO_maps/2/energy | 1 - .../examples/CaO-MgO_maps/2/log.out | 284 ---------- .../examples/CaO-MgO_maps/2/str.out | 10 - .../examples/CaO-MgO_maps/2/str_relax.out | 10 - .../examples/CaO-MgO_maps/3/INPUT | 9 - .../examples/CaO-MgO_maps/3/KPT | 4 - .../examples/CaO-MgO_maps/3/STRU | 36 -- .../examples/CaO-MgO_maps/3/energy | 1 - .../examples/CaO-MgO_maps/3/log.out | 264 ---------- .../examples/CaO-MgO_maps/3/str.out | 10 - .../examples/CaO-MgO_maps/3/str_relax.out | 10 - .../examples/CaO-MgO_maps/4/INPUT | 9 - .../examples/CaO-MgO_maps/4/KPT | 4 - .../examples/CaO-MgO_maps/4/STRU | 38 -- .../examples/CaO-MgO_maps/4/energy | 1 - .../examples/CaO-MgO_maps/4/log.out | 414 --------------- .../examples/CaO-MgO_maps/4/str.out | 12 - .../examples/CaO-MgO_maps/4/str_relax.out | 12 - .../examples/CaO-MgO_maps/6/INPUT | 9 - .../examples/CaO-MgO_maps/6/KPT | 4 - .../examples/CaO-MgO_maps/6/STRU | 38 -- .../examples/CaO-MgO_maps/6/energy | 1 - .../examples/CaO-MgO_maps/6/log.out | 488 ------------------ .../examples/CaO-MgO_maps/6/str.out | 12 - .../examples/CaO-MgO_maps/6/str_relax.out | 12 - .../examples/CaO-MgO_maps/7/INPUT | 9 - .../examples/CaO-MgO_maps/7/KPT | 4 - .../examples/CaO-MgO_maps/7/STRU | 38 -- .../examples/CaO-MgO_maps/7/energy | 1 - .../examples/CaO-MgO_maps/7/log.out | 349 ------------- .../examples/CaO-MgO_maps/7/str.out | 12 - .../examples/CaO-MgO_maps/7/str_relax.out | 12 - .../examples/CaO-MgO_maps/abacus.wrap | 11 - .../examples/CaO-MgO_maps/clusinfo.out | 3 - .../examples/CaO-MgO_maps/clusters.out | 27 - .../examples/CaO-MgO_maps/eci.out | 5 - .../examples/CaO-MgO_maps/error.out | 0 .../examples/CaO-MgO_maps/fit.out | 7 - .../examples/CaO-MgO_maps/gs.out | 2 - .../examples/CaO-MgO_maps/gs_str.out | 20 - .../examples/CaO-MgO_maps/mapsrep.gnu | 42 -- .../examples/CaO-MgO_maps/mapsrep.png | Bin 23569 -> 0 bytes .../examples/CaO-MgO_maps/newgs.out | 0 .../examples/CaO-MgO_maps/predstr.out | 23 - .../examples/CaO-MgO_maps/ref_energy.out | 2 - .../examples/CaO-MgO_pollmach/0/INPUT | 9 - .../examples/CaO-MgO_pollmach/0/KPT | 4 - .../examples/CaO-MgO_pollmach/0/STRU | 28 - .../examples/CaO-MgO_pollmach/0/energy | 1 - .../examples/CaO-MgO_pollmach/0/log.out | 243 --------- .../examples/CaO-MgO_pollmach/0/str.out | 8 - .../examples/CaO-MgO_pollmach/0/str_relax.out | 8 - .../examples/CaO-MgO_pollmach/1/INPUT | 9 - .../examples/CaO-MgO_pollmach/1/KPT | 4 - .../examples/CaO-MgO_pollmach/1/STRU | 28 - .../examples/CaO-MgO_pollmach/1/energy | 1 - .../examples/CaO-MgO_pollmach/1/log.out | 154 ------ .../examples/CaO-MgO_pollmach/1/str.out | 8 - .../examples/CaO-MgO_pollmach/1/str_relax.out | 8 - .../examples/CaO-MgO_pollmach/2/INPUT | 9 - .../examples/CaO-MgO_pollmach/2/KPT | 4 - .../examples/CaO-MgO_pollmach/2/STRU | 36 -- .../examples/CaO-MgO_pollmach/2/energy | 1 - .../examples/CaO-MgO_pollmach/2/log.out | 284 ---------- .../examples/CaO-MgO_pollmach/2/str.out | 10 - .../examples/CaO-MgO_pollmach/2/str_relax.out | 10 - .../examples/CaO-MgO_pollmach/3/INPUT | 9 - .../examples/CaO-MgO_pollmach/3/KPT | 4 - .../examples/CaO-MgO_pollmach/3/STRU | 36 -- .../examples/CaO-MgO_pollmach/3/energy | 1 - .../examples/CaO-MgO_pollmach/3/log.out | 265 ---------- .../examples/CaO-MgO_pollmach/3/str.out | 10 - .../examples/CaO-MgO_pollmach/3/str_relax.out | 10 - .../examples/CaO-MgO_pollmach/6/INPUT | 9 - .../examples/CaO-MgO_pollmach/6/KPT | 4 - .../examples/CaO-MgO_pollmach/6/STRU | 38 -- .../examples/CaO-MgO_pollmach/6/energy | 1 - .../examples/CaO-MgO_pollmach/6/log.out | 488 ------------------ .../examples/CaO-MgO_pollmach/6/str.out | 12 - .../examples/CaO-MgO_pollmach/6/str_relax.out | 12 - .../examples/CaO-MgO_pollmach/abacus.wrap | 11 - .../examples/CaO-MgO_pollmach/clusters.out | 15 - .../examples/CaO-MgO_pollmach/eci.out | 3 - .../examples/CaO-MgO_pollmach/fit.out | 5 - .../examples/CaO-MgO_pollmach/gs.out | 2 - .../examples/CaO-MgO_pollmach/gs_str.out | 20 - .../examples/CaO-MgO_pollmach/lat.in | 6 - .../examples/CaO-MgO_pollmach/predstr.out | 6 - .../examples/CaO-MgO_pollmach/ref_energy.out | 2 - .../ATAT_interface/examples/abacus.wrap | 15 + .../examples/{CaO-MgO_maps => }/lat.in | 0 108 files changed, 15 insertions(+), 4658 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-pseudo_dir ../../../../../tests/PP_ORB/PP -orbital_dir ../../../../../tests/PP_ORB/ORB diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/0/KPT b/interfaces/ATAT_interface/examples/CaO-MgO_maps/0/KPT deleted file mode 100644 index 8f50366e679..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/0/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -3 3 3 0 0 0 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/0/STRU b/interfaces/ATAT_interface/examples/CaO-MgO_maps/0/STRU deleted file mode 100644 index 1a5408d306c..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/0/STRU +++ /dev/null @@ -1,28 +0,0 @@ -ATOMIC_SPECIES -Ca 40.078 Ca.upf -O 15.999 O.upf - -NUMERICAL_ORBITAL -Ca_gga_10au_100Ry_4s2p1d.orb -O_gga_6au_100Ry_2s2p1d.orb - -LATTICE_CONSTANT -1.889726 - -LATTICE_VECTORS -2.097000000 0.000000000 2.097000000 -2.097000000 2.097000000 0.000000000 -0.000000000 2.097000000 2.097000000 - -ATOMIC_POSITIONS -Direct - -Ca -0.0 -1 -1.000000000 1.000000000 1.000000000 1 1 1 - -O -0.0 -1 -0.500000000 0.500000000 0.500000000 1 1 1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/0/energy b/interfaces/ATAT_interface/examples/CaO-MgO_maps/0/energy deleted file mode 100644 index e261665fd63..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/0/energy +++ /dev/null @@ -1 +0,0 @@ --1506.8983242649715066 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/0/log.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/0/log.out deleted file mode 100644 index 459f02f4314..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/0/log.out +++ /dev/null @@ -1,243 +0,0 @@ - - ABACUS v3.11.0-beta.4 - - Atomic-orbital Based Ab-initio Computation at UStc - - Website: http://abacus.ustc.edu.cn/ - Documentation: https://abacus.deepmodeling.com/ - Repository: https://github.com/abacusmodeling/abacus-develop - https://github.com/deepmodeling/abacus-develop - Commit: unknown - - Tue Jun 30 13:29:16 2026 - MAKE THE DIR : OUT.CaOMgO/ - RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz (x2) - WARNING: some of potential function is set to zero cause of less than 1e-30. - WARNING: some of potential function is set to zero cause of less than 1e-30. - -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - Warning: the number of valence electrons in pseudopotential > 2 for Ca: [Ar] 4s2 - Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. - If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - - UNIFORM GRID DIM : 36 * 36 * 36 - UNIFORM GRID DIM(BIG): 18 * 18 * 18 - DONE(0.249864 SEC) : SYMMETRY - DONE(0.249923 SEC) : SETUP UNITCELL - DONE(0.391677 SEC) : INIT K-POINTS - ---------------------------------------------------------------- - Cell relaxation calculations - ---------------------------------------------------------------- - SPIN KPOINTS PROCESSES THREADS/PROC THREADS/TOTAL - 1 4 24 1 24 - ---------------------------------------------------------------- - Use Systematically Improvable Atomic bases - ---------------------------------------------------------------- - TOTAL NBASE 28 - ELEMENT ORBITALS NBASE NATOM - Ca 4s2p1d-10au 15 1 - O 2s2p1d-6au 13 1 - ---------------------------------------------------------------- - Initial plane wave basis and FFT box - ---------------------------------------------------------------- - DONE(0.394043 SEC) : INIT PLANEWAVE - START CHARGE : ATOMIC - DONE(0.907724 SEC) : CHARGE - DONE(0.914199 SEC) : POTENTIALS - - ================================================================ - RELAX STEP: 1 (CELL_CHANGE# 1 IONS_CHANGE# 1) - ================================================================ - DONE(0.984572 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -1.50147648e+03 0.00000000e+00 1.2065e-01 1.39 - GE2 -1.50260935e+03 -1.13287459e+00 1.2471e-01 1.34 - GE3 -1.50450108e+03 -1.89172560e+00 1.4485e-02 1.35 - GE4 -1.50449773e+03 3.35417702e-03 7.7438e-03 1.31 - GE5 -1.50450291e+03 -5.18174947e-03 1.1076e-03 1.38 - GE6 -1.50450296e+03 -4.90215812e-05 2.0225e-04 1.31 - GE7 -1.50450296e+03 -3.21725686e-06 1.9605e-05 1.32 - GE8 -1.50450296e+03 -2.57519064e-08 4.0467e-07 1.32 - GE9 -1.50450296e+03 -5.41376073e-12 2.3065e-08 1.36 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 1159.2298415902 -0.0000000000 0.0000000000 - 0.0000000000 1159.2298415902 -0.0000000000 - 0.0000000000 0.0000000000 1159.2298415902 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 1159.229842 kbar - ETOT DIFF (eV) : 0.000000 - LARGEST GRAD (eV/Angstrom) : 0.000000 - DONE(13.918778 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 2 (CELL_CHANGE# 2 IONS_CHANGE# 1) - ================================================================ - DONE(13.926044 SEC) : LOCAL POTENTIAL - DONE(13.973276 SEC) : SYMMETRY - DONE(13.973605 SEC) : INIT K-POINTS - DONE(14.013849 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -1.50549747e+03 0.00000000e+00 2.5898e-02 0.30 - GE2 -1.50555690e+03 -5.94298816e-02 3.2395e-02 0.26 - GE3 -1.50559167e+03 -3.47693896e-02 9.8427e-03 0.26 - GE4 -1.50559682e+03 -5.14905955e-03 1.4127e-03 0.26 - GE5 -1.50559698e+03 -1.61099960e-04 2.2280e-04 0.26 - GE6 -1.50559698e+03 -2.76379620e-06 2.4159e-05 0.26 - GE7 -1.50559698e+03 -1.90815731e-08 2.8074e-06 0.26 - GE8 -1.50559698e+03 -5.82365976e-10 5.3404e-08 0.27 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -182.1461681507 -0.0000000000 0.0000000000 - 0.0000000000 -182.1461681507 0.0000000000 - 0.0000000000 -0.0000000000 -182.1461681507 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -182.146168 kbar - ETOT DIFF (eV) : -1.094022 - LARGEST GRAD (eV/Angstrom) : 0.000000 - DONE(16.390086 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 3 (CELL_CHANGE# 3 IONS_CHANGE# 1) - ================================================================ - DONE(16.397204 SEC) : LOCAL POTENTIAL - DONE(16.444597 SEC) : SYMMETRY - DONE(16.444937 SEC) : INIT K-POINTS - DONE(16.492603 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -1.50635452e+03 0.00000000e+00 5.1308e-02 0.60 - GE2 -1.50669399e+03 -3.39469732e-01 5.7631e-02 0.60 - GE3 -1.50687586e+03 -1.81866952e-01 1.2576e-02 0.56 - GE4 -1.50689506e+03 -1.92058519e-02 1.8090e-03 0.56 - GE5 -1.50689534e+03 -2.77145511e-04 1.8348e-04 0.57 - GE6 -1.50689534e+03 -1.69794272e-06 2.3742e-05 0.57 - GE7 -1.50689534e+03 -5.87611523e-08 2.6934e-06 0.57 - GE8 -1.50689534e+03 -3.38166697e-10 3.7499e-08 0.57 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -18.3832328066 0.0000000000 -0.0000000000 - 0.0000000000 -18.3832328066 0.0000000000 - 0.0000000000 -0.0000000000 -18.3832328066 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -18.383233 kbar - ETOT DIFF (eV) : -1.298358 - LARGEST GRAD (eV/Angstrom) : 0.000000 - DONE(21.538448 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 4 (CELL_CHANGE# 4 IONS_CHANGE# 1) - ================================================================ - DONE(21.545319 SEC) : LOCAL POTENTIAL - DONE(21.592703 SEC) : SYMMETRY - DONE(21.593058 SEC) : INIT K-POINTS - DONE(21.648615 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -1.50676833e+03 0.00000000e+00 2.3794e-02 0.63 - GE2 -1.50682166e+03 -5.33321379e-02 2.9985e-02 0.56 - GE3 -1.50689445e+03 -7.27835028e-02 4.0145e-03 0.57 - GE4 -1.50689533e+03 -8.84779140e-04 3.3373e-04 0.56 - GE5 -1.50689534e+03 -7.87347431e-06 1.3303e-04 0.56 - GE6 -1.50689534e+03 -1.79114641e-06 1.5129e-05 0.56 - GE7 -1.50689534e+03 -1.17192452e-08 1.0092e-06 0.57 - GE8 -1.50689534e+03 -7.90795764e-11 2.2650e-08 0.57 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -18.3831938899 0.0000000000 0.0000000000 - 0.0000000000 -18.3831938899 0.0000000000 - 0.0000000000 0.0000000000 -18.3831938899 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -18.383194 kbar - ETOT DIFF (eV) : -0.000000 - LARGEST GRAD (eV/Angstrom) : 0.000000 - DONE(26.670742 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 5 (CELL_CHANGE# 5 IONS_CHANGE# 1) - ================================================================ - DONE(26.677826 SEC) : LOCAL POTENTIAL - DONE(26.725383 SEC) : SYMMETRY - DONE(26.725729 SEC) : INIT K-POINTS - DONE(26.776801 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -1.50689805e+03 0.00000000e+00 6.7016e-04 0.66 - GE2 -1.50689809e+03 -3.76376641e-05 6.3829e-04 0.58 - GE3 -1.50689812e+03 -3.00056275e-05 1.2348e-04 0.58 - GE4 -1.50689812e+03 -1.06503793e-06 8.7338e-06 0.58 - GE5 -1.50689812e+03 -9.55915466e-10 1.7680e-06 0.58 - GE6 -1.50689812e+03 -4.73704064e-11 4.1649e-08 0.59 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 4.6971543556 0.0000000000 -0.0000000000 - -0.0000000000 4.6971543556 0.0000000000 - -0.0000000000 0.0000000000 4.6971543556 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 4.697154 kbar - ETOT DIFF (eV) : -0.002783 - LARGEST GRAD (eV/Angstrom) : 0.000000 - DONE(30.815595 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 6 (CELL_CHANGE# 6 IONS_CHANGE# 1) - ================================================================ - DONE(30.822561 SEC) : LOCAL POTENTIAL - DONE(30.869750 SEC) : SYMMETRY - DONE(30.870082 SEC) : INIT K-POINTS - DONE(30.921404 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -1.50689823e+03 0.00000000e+00 7.9576e-04 0.65 - GE2 -1.50689828e+03 -5.24813022e-05 7.5623e-04 0.58 - GE3 -1.50689832e+03 -4.21540913e-05 1.4688e-04 0.58 - GE4 -1.50689832e+03 -1.46930220e-06 1.0172e-05 0.56 - GE5 -1.50689832e+03 -1.18252002e-09 2.1491e-06 0.58 - GE6 -1.50689832e+03 -7.77261362e-11 4.7796e-08 0.59 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 0.0256495043 -0.0000000000 0.0000000000 - 0.0000000000 0.0256495043 0.0000000000 - -0.0000000000 0.0000000000 0.0256495043 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.025650 kbar - ETOT DIFF (eV) : -0.000201 - LARGEST GRAD (eV/Angstrom) : 0.000000 - - ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Geometry relaxation thresholds are reached within 5 steps. - ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - - TIME STATISTICS --------------------------------------------------------------------- - CLASS_NAME NAME TIME/s CALLS AVG/s PER/% --------------------------------------------------------------------- - total 34.93 65 0.54 100.00 - Driver atomic_world 34.93 1 34.93 100.00 - ESolver_KS_LCAO before_all_runners 0.82 1 0.82 2.35 - Relax_Driver relax_driver 34.01 1 34.01 97.38 - ESolver_KS runner 31.15 6 5.19 89.18 - ESolver_KS_LCAO before_scf 0.58 6 0.10 1.67 - HSolverLCAO solve 30.09 45 0.67 86.15 - HamiltLCAO updateHk 21.20 180 0.12 60.69 - OperatorLCAO init 21.20 900 0.02 60.69 - Veff contributeHR 20.96 45 0.47 60.00 - Gint cal_gint_vl 20.96 45 0.47 60.00 - Gint hr_gint_to_hR 3.34 45 0.07 9.56 - HSolverLCAO hamiltSolvePsiK 0.82 180 0.00 2.36 - DiagoElpa elpa_solve 0.49 180 0.00 1.41 - LCAO_domain dm2rho 8.00 45 0.18 22.91 - Gint cal_gint_rho 7.38 45 0.16 21.13 - ESolver_KS_LCAO cal_force 2.85 6 0.48 8.16 - Force_Stress_LCAO getForceStress 2.85 6 0.47 8.16 - Gint cal_gint_fvl 1.81 6 0.30 5.18 --------------------------------------------------------------------- - - - START Time : Tue Jun 30 13:29:16 2026 - FINISH Time : Tue Jun 30 13:29:51 2026 - TOTAL Time : 35 - SEE INFORMATION IN : OUT.CaOMgO/ diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/0/str.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/0/str.out deleted file mode 100644 index 5395b4ea3b9..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/0/str.out +++ /dev/null @@ -1,8 +0,0 @@ -4.194000 0.000000 0.000000 -0.000000 4.194000 0.000000 -0.000000 0.000000 4.194000 -0.500000 -0.000000 0.500000 -0.500000 0.500000 0.000000 -0.000000 0.500000 0.500000 -1.000000 1.000000 1.000000 Ca -0.500000 0.500000 0.500000 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/0/str_relax.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/0/str_relax.out deleted file mode 100644 index 898b43aed31..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/0/str_relax.out +++ /dev/null @@ -1,8 +0,0 @@ -2.41546635 -0 2.41546635 -2.41546635 2.41546635 -0 -0 2.41546635 2.41546635 -1 0 0 -0 1 0 -0 0 1 -0 0 0 Ca -0.5 0.5 0.5 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/1/INPUT b/interfaces/ATAT_interface/examples/CaO-MgO_maps/1/INPUT deleted file mode 100644 index d97a6af3930..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/1/INPUT +++ /dev/null @@ -1,9 +0,0 @@ -INPUT_PARAMETERS -suffix CaOMgO -calculation cell-relax -ecutwfc 100 -basis_type lcao -kspacing 0.5 -scf_nmax 100 -pseudo_dir ../../../../../tests/PP_ORB/PP -orbital_dir ../../../../../tests/PP_ORB/ORB diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/1/KPT b/interfaces/ATAT_interface/examples/CaO-MgO_maps/1/KPT deleted file mode 100644 index 8f50366e679..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/1/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -3 3 3 0 0 0 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/1/STRU b/interfaces/ATAT_interface/examples/CaO-MgO_maps/1/STRU deleted file mode 100644 index 03a92e068c4..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/1/STRU +++ /dev/null @@ -1,28 +0,0 @@ -ATOMIC_SPECIES -Mg 24.305 Mg.PD04.PBE.UPF -O 15.999 O.upf - -NUMERICAL_ORBITAL -Mg_gga_9au_100Ry_2s1p.orb -O_gga_6au_100Ry_2s2p1d.orb - -LATTICE_CONSTANT -1.889726 - -LATTICE_VECTORS -2.097000000 0.000000000 2.097000000 -2.097000000 2.097000000 0.000000000 -0.000000000 2.097000000 2.097000000 - -ATOMIC_POSITIONS -Direct - -Mg -0.0 -1 -1.000000000 1.000000000 1.000000000 1 1 1 - -O -0.0 -1 -0.500000000 0.500000000 0.500000000 1 1 1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/1/energy b/interfaces/ATAT_interface/examples/CaO-MgO_maps/1/energy deleted file mode 100644 index 35a121d932e..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/1/energy +++ /dev/null @@ -1 +0,0 @@ --480.0923351990859942 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/1/log.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/1/log.out deleted file mode 100644 index 7a318e06e36..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/1/log.out +++ /dev/null @@ -1,154 +0,0 @@ - - ABACUS v3.11.0-beta.4 - - Atomic-orbital Based Ab-initio Computation at UStc - - Website: http://abacus.ustc.edu.cn/ - Documentation: https://abacus.deepmodeling.com/ - Repository: https://github.com/abacusmodeling/abacus-develop - https://github.com/deepmodeling/abacus-develop - Commit: unknown - - Tue Jun 30 13:31:01 2026 - MAKE THE DIR : OUT.CaOMgO/ - RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz (x2) - WARNING: some of potential function is set to zero cause of less than 1e-30. - WARNING: some of potential function is set to zero cause of less than 1e-30. - UNIFORM GRID DIM : 36 * 36 * 36 - UNIFORM GRID DIM(BIG): 18 * 18 * 18 - DONE(0.115115 SEC) : SYMMETRY - DONE(0.115157 SEC) : SETUP UNITCELL - DONE(0.253697 SEC) : INIT K-POINTS - ---------------------------------------------------------------- - Cell relaxation calculations - ---------------------------------------------------------------- - SPIN KPOINTS PROCESSES THREADS/PROC THREADS/TOTAL - 1 4 24 1 24 - ---------------------------------------------------------------- - Use Systematically Improvable Atomic bases - ---------------------------------------------------------------- - TOTAL NBASE 18 - ELEMENT ORBITALS NBASE NATOM - Mg 2s1p-9au 5 1 - O 2s2p1d-6au 13 1 - ---------------------------------------------------------------- - Initial plane wave basis and FFT box - ---------------------------------------------------------------- - DONE(0.256646 SEC) : INIT PLANEWAVE - START CHARGE : ATOMIC - DONE(0.5017 SEC) : CHARGE - DONE(0.507783 SEC) : POTENTIALS - - ================================================================ - RELAX STEP: 1 (CELL_CHANGE# 1 IONS_CHANGE# 1) - ================================================================ - DONE(0.561071 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -4.77784726e+02 0.00000000e+00 2.3262e-01 0.55 - GE2 -4.79454774e+02 -1.67004829e+00 1.6968e-01 0.52 - GE3 -4.80056496e+02 -6.01722546e-01 3.1946e-02 0.53 - GE4 -4.80064166e+02 -7.66980394e-03 2.0507e-03 0.52 - GE5 -4.80064172e+02 -5.74934555e-06 2.6287e-04 0.52 - GE6 -4.80064172e+02 -2.67023114e-07 2.4440e-05 0.54 - GE7 -4.80064172e+02 -2.68242177e-09 1.3535e-06 0.51 - GE8 -4.80064172e+02 -5.91646709e-11 1.9177e-07 0.52 - GE9 -4.80064172e+02 -4.83371494e-13 6.2283e-09 0.53 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 92.0528086193 0.0000000000 0.0000000000 - 0.0000000000 92.0528086193 0.0000000000 - 0.0000000000 0.0000000000 92.0528086193 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 92.052809 kbar - ETOT DIFF (eV) : 0.000000 - LARGEST GRAD (eV/Angstrom) : 0.000000 - DONE(5.768662 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 2 (CELL_CHANGE# 2 IONS_CHANGE# 1) - ================================================================ - DONE(5.775498 SEC) : LOCAL POTENTIAL - DONE(5.822776 SEC) : SYMMETRY - DONE(5.823072 SEC) : INIT K-POINTS - DONE(5.878825 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -4.80086952e+02 0.00000000e+00 3.6331e-03 0.48 - GE2 -4.80086966e+02 -1.43553097e-05 8.5542e-04 0.45 - GE3 -4.80086966e+02 -6.28268866e-08 1.8543e-04 0.43 - GE4 -4.80086967e+02 -1.08504072e-06 2.8394e-05 0.45 - GE5 -4.80086967e+02 -1.71819231e-09 9.6991e-07 0.45 - GE6 -4.80086967e+02 4.83371494e-13 1.2194e-07 0.45 - GE7 -4.80086967e+02 -2.90022896e-13 1.4706e-08 0.46 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -34.9536570974 0.0000000000 -0.0000000000 - -0.0000000000 -34.9536570974 -0.0000000000 - 0.0000000000 -0.0000000000 -34.9536570974 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -34.953657 kbar - ETOT DIFF (eV) : -0.022795 - LARGEST GRAD (eV/Angstrom) : 0.000000 - DONE(9.472051 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 3 (CELL_CHANGE# 3 IONS_CHANGE# 1) - ================================================================ - DONE(9.478751 SEC) : LOCAL POTENTIAL - DONE(9.525923 SEC) : SYMMETRY - DONE(9.526216 SEC) : INIT K-POINTS - DONE(9.583330 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -4.80092302e+02 0.00000000e+00 4.7983e-03 0.53 - GE2 -4.80092329e+02 -2.66690662e-05 1.1767e-03 0.47 - GE3 -4.80092329e+02 1.17911902e-07 4.6208e-04 0.50 - GE4 -4.80092335e+02 -6.30701569e-06 3.6290e-05 0.48 - GE5 -4.80092335e+02 -2.32869051e-09 1.5403e-06 0.48 - GE6 -4.80092335e+02 -2.24284373e-11 9.3534e-08 0.48 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 0.1131552098 0.0000000000 -0.0000000000 - 0.0000000000 0.1131552098 -0.0000000000 - -0.0000000000 0.0000000000 0.1131552098 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.113155 kbar - ETOT DIFF (eV) : -0.005368 - LARGEST GRAD (eV/Angstrom) : 0.000000 - - ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Geometry relaxation thresholds are reached within 2 steps. - ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - - TIME STATISTICS --------------------------------------------------------------------- - CLASS_NAME NAME TIME/s CALLS AVG/s PER/% --------------------------------------------------------------------- - total 12.94 35 0.37 100.00 - Driver atomic_world 12.94 1 12.94 100.00 - ESolver_KS_LCAO before_all_runners 0.48 1 0.48 3.68 - Symmetry analy_sys 0.14 3 0.05 1.09 - Relax_Driver relax_driver 12.43 1 12.43 96.06 - ESolver_KS runner 11.18 3 3.73 86.36 - ESolver_KS_LCAO before_scf 0.27 3 0.09 2.11 - HSolverLCAO solve 10.67 22 0.48 82.45 - HamiltLCAO updateHk 6.60 88 0.08 51.03 - OperatorLCAO init 6.60 440 0.02 51.02 - Veff contributeHR 6.56 22 0.30 50.69 - Gint cal_gint_vl 6.56 22 0.30 50.69 - Gint hr_gint_to_hR 1.09 22 0.05 8.44 - HSolverLCAO hamiltSolvePsiK 0.29 88 0.00 2.22 - DiagoElpa elpa_solve 0.17 88 0.00 1.31 - LCAO_domain dm2rho 3.76 22 0.17 29.02 - Gint cal_gint_rho 3.02 22 0.14 23.31 - ESolver_KS_LCAO cal_force 1.25 3 0.42 9.66 - Force_Stress_LCAO getForceStress 1.25 3 0.42 9.66 - Gint cal_gint_fvl 0.77 3 0.26 5.96 --------------------------------------------------------------------- - - - START Time : Tue Jun 30 13:31:01 2026 - FINISH Time : Tue Jun 30 13:31:14 2026 - TOTAL Time : 13 - SEE INFORMATION IN : OUT.CaOMgO/ diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/1/str.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/1/str.out deleted file mode 100644 index bc60150c67c..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/1/str.out +++ /dev/null @@ -1,8 +0,0 @@ -4.194000 0.000000 0.000000 -0.000000 4.194000 0.000000 -0.000000 0.000000 4.194000 -0.500000 -0.000000 0.500000 -0.500000 0.500000 0.000000 -0.000000 0.500000 0.500000 -1.000000 1.000000 1.000000 Mg -0.500000 0.500000 0.500000 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/1/str_relax.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/1/str_relax.out deleted file mode 100644 index 63fe4d25d3f..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/1/str_relax.out +++ /dev/null @@ -1,8 +0,0 @@ -2.13516086 0 2.13516086 -2.13516086 2.13516086 0 --0 2.13516086 2.13516086 -1 0 0 -0 1 0 -0 0 1 -0 0 0 Mg -0.5 0.5 0.5 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/2/INPUT b/interfaces/ATAT_interface/examples/CaO-MgO_maps/2/INPUT deleted file mode 100644 index d97a6af3930..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/2/INPUT +++ /dev/null @@ -1,9 +0,0 @@ -INPUT_PARAMETERS -suffix CaOMgO -calculation cell-relax -ecutwfc 100 -basis_type lcao -kspacing 0.5 -scf_nmax 100 -pseudo_dir ../../../../../tests/PP_ORB/PP -orbital_dir ../../../../../tests/PP_ORB/ORB diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/2/KPT b/interfaces/ATAT_interface/examples/CaO-MgO_maps/2/KPT deleted file mode 100644 index 8f50366e679..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/2/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -3 3 3 0 0 0 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/2/STRU b/interfaces/ATAT_interface/examples/CaO-MgO_maps/2/STRU deleted file mode 100644 index c7e38f4cfef..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/2/STRU +++ /dev/null @@ -1,36 +0,0 @@ -ATOMIC_SPECIES -Ca 40.078 Ca.upf -Mg 24.305 Mg.PD04.PBE.UPF -O 15.999 O.upf - -NUMERICAL_ORBITAL -Ca_gga_10au_100Ry_4s2p1d.orb -Mg_gga_9au_100Ry_2s1p.orb -O_gga_6au_100Ry_2s2p1d.orb - -LATTICE_CONSTANT -1.889726 - -LATTICE_VECTORS --4.194000000 2.097000000 2.097000000 --2.097000000 2.097000000 4.194000000 --2.097000000 4.194000000 2.097000000 - -ATOMIC_POSITIONS -Direct - -Ca -0.0 -1 -0.500000000 0.500000000 0.500000000 1 1 1 - -Mg -0.0 -1 -1.000000000 1.000000000 1.000000000 1 1 1 - -O -0.0 -2 -0.250000000 0.250000000 0.250000000 1 1 1 -0.750000000 0.750000000 0.750000000 1 1 1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/2/energy b/interfaces/ATAT_interface/examples/CaO-MgO_maps/2/energy deleted file mode 100644 index 82459fdd5a5..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/2/energy +++ /dev/null @@ -1 +0,0 @@ --1986.7951747805145715 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/2/log.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/2/log.out deleted file mode 100644 index 327ec6b8805..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/2/log.out +++ /dev/null @@ -1,284 +0,0 @@ - - ABACUS v3.11.0-beta.4 - - Atomic-orbital Based Ab-initio Computation at UStc - - Website: http://abacus.ustc.edu.cn/ - Documentation: https://abacus.deepmodeling.com/ - Repository: https://github.com/abacusmodeling/abacus-develop - https://github.com/deepmodeling/abacus-develop - Commit: unknown - - Tue Jun 30 13:32:29 2026 - MAKE THE DIR : OUT.CaOMgO/ - RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz (x2) - WARNING: some of potential function is set to zero cause of less than 1e-30. - WARNING: some of potential function is set to zero cause of less than 1e-30. - WARNING: some of potential function is set to zero cause of less than 1e-30. - -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - Warning: the number of valence electrons in pseudopotential > 2 for Ca: [Ar] 4s2 - Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. - If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - - UNIFORM GRID DIM : 64 * 64 * 64 - UNIFORM GRID DIM(BIG): 16 * 16 * 16 - DONE(0.220122 SEC) : SYMMETRY - DONE(0.220224 SEC) : SETUP UNITCELL - DONE(0.358992 SEC) : INIT K-POINTS - ---------------------------------------------------------------- - Cell relaxation calculations - ---------------------------------------------------------------- - SPIN KPOINTS PROCESSES THREADS/PROC THREADS/TOTAL - 1 6 24 1 24 - ---------------------------------------------------------------- - Use Systematically Improvable Atomic bases - ---------------------------------------------------------------- - TOTAL NBASE 46 - ELEMENT ORBITALS NBASE NATOM - Ca 4s2p1d-10au 15 1 - Mg 2s1p-9au 5 1 - O 2s2p1d-6au 13 2 - ---------------------------------------------------------------- - Initial plane wave basis and FFT box - ---------------------------------------------------------------- - DONE(0.365376 SEC) : INIT PLANEWAVE - START CHARGE : ATOMIC - DONE(1.0041 SEC) : CHARGE - DONE(1.02721 SEC) : POTENTIALS - - ================================================================ - RELAX STEP: 1 (CELL_CHANGE# 1 IONS_CHANGE# 1) - ================================================================ - DONE(1.19183 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -1.97991006e+03 0.00000000e+00 1.5477e-01 1.54 - GE2 -1.98279076e+03 -2.88069382e+00 1.3165e-01 1.44 - GE3 -1.98489200e+03 -2.10124336e+00 1.9032e-02 1.41 - GE4 -1.98488394e+03 8.06318782e-03 7.1435e-03 1.41 - GE5 -1.98489035e+03 -6.41602874e-03 9.1846e-04 1.52 - GE6 -1.98489041e+03 -5.66948765e-05 1.2663e-04 1.56 - GE7 -1.98489041e+03 -1.40500355e-06 6.3210e-05 1.40 - GE8 -1.98489041e+03 -3.81853039e-07 1.8052e-06 1.52 - GE9 -1.98489041e+03 -3.10904545e-10 1.2471e-07 1.41 - GE10 -1.98489041e+03 -2.32018317e-12 2.0635e-08 1.41 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 608.8282004418 13.1185772454 13.1185772454 - 13.1185772454 608.8282004418 -13.1185772454 - 13.1185772454 -13.1185772454 608.8282004418 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 608.828200 kbar - ETOT DIFF (eV) : 0.000000 - LARGEST GRAD (eV/Angstrom) : 2.066704 - DONE(17.451610 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 2 (CELL_CHANGE# 2 IONS_CHANGE# 1) - ================================================================ - DONE(17.505193 SEC) : LOCAL POTENTIAL - DONE(17.556315 SEC) : SYMMETRY - DONE(17.556652 SEC) : INIT K-POINTS - DONE(17.807038 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -1.98528818e+03 0.00000000e+00 4.8843e-02 0.74 - GE2 -1.98564632e+03 -3.58138439e-01 4.0154e-02 0.65 - GE3 -1.98582226e+03 -1.75944828e-01 5.5069e-03 0.64 - GE4 -1.98582176e+03 5.03875311e-04 2.5428e-03 0.65 - GE5 -1.98582217e+03 -4.07507636e-04 3.7567e-04 0.64 - GE6 -1.98582217e+03 -9.00567033e-06 7.8431e-05 0.64 - GE7 -1.98582218e+03 -6.32879457e-07 1.3772e-05 0.64 - GE8 -1.98582218e+03 -2.04129715e-08 8.5382e-07 0.64 - GE9 -1.98582218e+03 -1.77880710e-11 8.4083e-08 0.65 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -180.3484429645 -0.1263584412 -0.1263584412 - -0.1263584412 -180.3484429645 0.1263584412 - -0.1263584412 0.1263584412 -180.3484429645 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -180.348443 kbar - ETOT DIFF (eV) : -0.931762 - LARGEST GRAD (eV/Angstrom) : 0.612885 - DONE(25.132741 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 3 (CELL_CHANGE# 3 IONS_CHANGE# 1) - ================================================================ - DONE(25.186235 SEC) : LOCAL POTENTIAL - DONE(25.233933 SEC) : SYMMETRY - DONE(25.234238 SEC) : INIT K-POINTS - DONE(25.448973 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -1.98503455e+03 0.00000000e+00 7.6909e-02 0.99 - GE2 -1.98650612e+03 -1.47156990e+00 5.7379e-02 0.89 - GE3 -1.98677689e+03 -2.70776607e-01 1.1254e-02 0.89 - GE4 -1.98679324e+03 -1.63435275e-02 2.2774e-03 0.89 - GE5 -1.98679351e+03 -2.73671794e-04 5.9399e-04 0.89 - GE6 -1.98679357e+03 -5.38402816e-05 1.0368e-04 0.90 - GE7 -1.98679357e+03 -1.06959593e-06 1.5690e-05 0.90 - GE8 -1.98679357e+03 -9.66704318e-09 9.6051e-07 0.91 - GE9 -1.98679357e+03 -4.06032055e-11 1.7294e-07 0.91 - GE10 -1.98679357e+03 -2.32018317e-12 9.6062e-09 0.98 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -11.0583165757 -1.2236628725 -1.2236628725 - -1.2236628725 -11.0583165757 1.2236628725 - -1.2236628725 1.2236628725 -11.0583165757 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -11.058317 kbar - ETOT DIFF (eV) : -0.971392 - LARGEST GRAD (eV/Angstrom) : 0.028497 - DONE(36.219862 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 4 (CELL_CHANGE# 4 IONS_CHANGE# 1) - ================================================================ - DONE(36.273500 SEC) : LOCAL POTENTIAL - DONE(36.321021 SEC) : SYMMETRY - DONE(36.321349 SEC) : INIT K-POINTS - DONE(36.533672 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -1.98669609e+03 0.00000000e+00 2.1530e-02 0.98 - GE2 -1.98677114e+03 -7.50519652e-02 1.3145e-02 0.90 - GE3 -1.98679345e+03 -2.23134259e-02 2.1715e-03 0.89 - GE4 -1.98679355e+03 -9.37190877e-05 5.7782e-04 0.89 - GE5 -1.98679357e+03 -1.98237893e-05 6.5988e-05 0.90 - GE6 -1.98679357e+03 -7.88220361e-08 1.3791e-05 0.90 - GE7 -1.98679357e+03 -7.11638848e-09 9.3002e-07 0.90 - GE8 -1.98679357e+03 -1.54678878e-11 1.0975e-07 0.90 - GE9 -1.98679357e+03 7.73394390e-13 2.1355e-08 0.91 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -11.0582980791 -1.2236623345 -1.2236623345 - -1.2236623345 -11.0582980791 1.2236623345 - -1.2236623345 1.2236623345 -11.0582980791 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -11.058298 kbar - ETOT DIFF (eV) : -0.000000 - LARGEST GRAD (eV/Angstrom) : 0.028492 - DONE(46.312326 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 5 (CELL_CHANGE# 5 IONS_CHANGE# 1) - ================================================================ - DONE(46.366243 SEC) : LOCAL POTENTIAL - DONE(46.413851 SEC) : SYMMETRY - DONE(46.414176 SEC) : INIT K-POINTS - DONE(46.641974 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -1.98679494e+03 0.00000000e+00 7.2921e-04 0.99 - GE2 -1.98679502e+03 -8.56017428e-05 4.3157e-04 0.91 - GE3 -1.98679505e+03 -2.63540577e-05 8.6795e-05 0.94 - GE4 -1.98679505e+03 -3.26510870e-07 2.4891e-05 0.92 - GE5 -1.98679505e+03 -4.16055246e-08 2.9055e-06 0.96 - GE6 -1.98679505e+03 -1.95668781e-10 4.0002e-07 0.92 - GE7 -1.98679505e+03 -3.86697195e-13 4.6525e-08 0.92 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 3.1858234288 -0.5041458526 -0.5041458526 - -0.5041458526 3.1858234288 0.5041458526 - -0.5041458526 0.5041458526 3.1858234288 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 3.185823 kbar - ETOT DIFF (eV) : -0.001485 - LARGEST GRAD (eV/Angstrom) : 0.003210 - DONE(54.846066 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 6 (CELL_CHANGE# 6 IONS_CHANGE# 1) - ================================================================ - DONE(54.899783 SEC) : LOCAL POTENTIAL - DONE(54.948608 SEC) : SYMMETRY - DONE(54.948937 SEC) : INIT K-POINTS - DONE(55.174714 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -1.98679500e+03 0.00000000e+00 8.7814e-04 1.00 - GE2 -1.98679512e+03 -1.23328237e-04 5.1816e-04 0.94 - GE3 -1.98679516e+03 -3.81821141e-05 1.0510e-04 0.92 - GE4 -1.98679516e+03 -4.84175437e-07 3.0289e-05 0.92 - GE5 -1.98679516e+03 -6.20904218e-08 3.4607e-06 0.91 - GE6 -1.98679516e+03 -2.47486205e-10 4.8735e-07 0.91 - GE7 -1.98679516e+03 -3.86697195e-13 5.4584e-08 0.93 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 0.1838477257 -0.6548869974 -0.6548869974 - -0.6548869974 0.1838477257 0.6548869974 - -0.6548869974 0.6548869974 0.1838477257 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.183848 kbar - ETOT DIFF (eV) : -0.000107 - LARGEST GRAD (eV/Angstrom) : 0.003464 - DONE(63.409167 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 7 (CELL_CHANGE# 7 IONS_CHANGE# 1) - ================================================================ - DONE(63.462809 SEC) : LOCAL POTENTIAL - DONE(63.511140 SEC) : SYMMETRY - DONE(63.511447 SEC) : INIT K-POINTS - DONE(63.739672 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -1.98679517e+03 0.00000000e+00 1.9168e-04 0.98 - GE2 -1.98679517e+03 -4.99605158e-06 9.2049e-05 0.91 - GE3 -1.98679517e+03 -1.48005297e-06 3.5882e-05 0.91 - GE4 -1.98679517e+03 -1.10064849e-07 8.0612e-06 0.91 - GE5 -1.98679517e+03 -1.98336991e-09 1.0896e-06 1.01 - GE6 -1.98679517e+03 -6.18715512e-12 8.8640e-08 0.92 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 0.0359529906 -0.2153328712 -0.2153328712 - -0.2153328712 0.0359529906 0.2153328712 - -0.2153328712 0.2153328712 0.0359529906 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.035953 kbar - ETOT DIFF (eV) : -0.000017 - LARGEST GRAD (eV/Angstrom) : 0.001289 - - ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Geometry relaxation thresholds are reached within 6 steps. - ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - - TIME STATISTICS --------------------------------------------------------------------- - CLASS_NAME NAME TIME/s CALLS AVG/s PER/% --------------------------------------------------------------------- - total 70.99 75 0.95 100.00 - Driver atomic_world 70.99 1 70.99 100.00 - ESolver_KS_LCAO before_all_runners 0.99 1 0.99 1.39 - Charge atomic_rho 0.73 14 0.05 1.03 - Relax_Driver relax_driver 69.96 1 69.96 98.55 - ESolver_KS runner 59.12 7 8.45 83.28 - ESolver_KS_LCAO before_scf 2.13 7 0.30 3.00 - Potential cal_veff 0.86 65 0.01 1.21 - PotXC cal_veff 0.77 65 0.01 1.08 - XC_Functional v_xc 0.92 79 0.01 1.29 - HSolverLCAO solve 55.05 58 0.95 77.55 - HamiltLCAO updateHk 30.16 348 0.09 42.48 - OperatorLCAO init 30.15 1740 0.02 42.48 - Veff contributeHR 29.75 58 0.51 41.90 - Gint cal_gint_vl 29.75 58 0.51 41.90 - Gint hr_gint_to_hR 1.17 58 0.02 1.64 - HSolverLCAO hamiltSolvePsiK 2.10 348 0.01 2.96 - DiagoElpa elpa_solve 1.57 348 0.00 2.21 - LCAO_domain dm2rho 22.61 58 0.39 31.85 - Gint cal_gint_rho 22.22 58 0.38 31.30 - ESolver_KS_LCAO cal_force 10.82 7 1.55 15.25 - Force_Stress_LCAO getForceStress 10.82 7 1.55 15.25 - Stress stress_loc 1.45 7 0.21 2.04 - Stress stress_cc 1.94 7 0.28 2.73 - Gint cal_gint_fvl 5.65 7 0.81 7.96 --------------------------------------------------------------------- - - - START Time : Tue Jun 30 13:32:29 2026 - FINISH Time : Tue Jun 30 13:33:40 2026 - TOTAL Time : 71 - SEE INFORMATION IN : OUT.CaOMgO/ diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/2/str.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/2/str.out deleted file mode 100644 index afd7ca07d65..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/2/str.out +++ /dev/null @@ -1,10 +0,0 @@ -4.194000 0.000000 0.000000 -0.000000 4.194000 0.000000 -0.000000 0.000000 4.194000 --1.000000 0.500000 0.500000 --0.500000 0.500000 1.000000 --0.500000 1.000000 0.500000 --2.000000 2.000000 2.000000 Mg --0.500000 0.500000 0.500000 O --1.000000 1.000000 1.000000 Ca --1.500000 1.500000 1.500000 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/2/str_relax.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/2/str_relax.out deleted file mode 100644 index b1379e48f51..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/2/str_relax.out +++ /dev/null @@ -1,10 +0,0 @@ --4.55502375 2.27180494 2.27180494 --2.27180494 2.27180494 4.55502375 --2.27180494 4.55502375 2.27180494 -1 0 0 -0 1 0 -0 0 1 -0.5 0.5 0.5 Ca -0 0 0 Mg -0.2570970145 0.2570970145 0.2570970145 O -0.7429029855 0.7429029855 0.7429029855 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/3/INPUT b/interfaces/ATAT_interface/examples/CaO-MgO_maps/3/INPUT deleted file mode 100644 index d97a6af3930..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/3/INPUT +++ /dev/null @@ -1,9 +0,0 @@ -INPUT_PARAMETERS -suffix CaOMgO -calculation cell-relax -ecutwfc 100 -basis_type lcao -kspacing 0.5 -scf_nmax 100 -pseudo_dir ../../../../../tests/PP_ORB/PP -orbital_dir ../../../../../tests/PP_ORB/ORB diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/3/KPT b/interfaces/ATAT_interface/examples/CaO-MgO_maps/3/KPT deleted file mode 100644 index 6f37ec747ed..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/3/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -3 3 2 0 0 0 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/3/STRU b/interfaces/ATAT_interface/examples/CaO-MgO_maps/3/STRU deleted file mode 100644 index 3d88d2e211d..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/3/STRU +++ /dev/null @@ -1,36 +0,0 @@ -ATOMIC_SPECIES -Ca 40.078 Ca.upf -Mg 24.305 Mg.PD04.PBE.UPF -O 15.999 O.upf - -NUMERICAL_ORBITAL -Ca_gga_10au_100Ry_4s2p1d.orb -Mg_gga_9au_100Ry_2s1p.orb -O_gga_6au_100Ry_2s2p1d.orb - -LATTICE_CONSTANT -1.889726 - -LATTICE_VECTORS -0.000000000 -2.097000000 2.097000000 -0.000000000 2.097000000 2.097000000 --4.194000000 0.000000000 0.000000000 - -ATOMIC_POSITIONS -Direct - -Ca -0.0 -1 -1.000000000 1.000000000 1.000000000 1 1 1 - -Mg -0.0 -1 -0.500000000 0.500000000 0.500000000 1 1 1 - -O -0.0 -2 -0.500000000 0.500000000 1.000000000 1 1 1 -1.000000000 1.000000000 0.500000000 1 1 1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/3/energy b/interfaces/ATAT_interface/examples/CaO-MgO_maps/3/energy deleted file mode 100644 index d94600c38fa..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/3/energy +++ /dev/null @@ -1 +0,0 @@ --1986.5174829898192002 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/3/log.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/3/log.out deleted file mode 100644 index ea1e845c82b..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/3/log.out +++ /dev/null @@ -1,264 +0,0 @@ - - ABACUS v3.11.0-beta.4 - - Atomic-orbital Based Ab-initio Computation at UStc - - Website: http://abacus.ustc.edu.cn/ - Documentation: https://abacus.deepmodeling.com/ - Repository: https://github.com/abacusmodeling/abacus-develop - https://github.com/deepmodeling/abacus-develop - Commit: unknown - - Tue Jun 30 13:34:51 2026 - MAKE THE DIR : OUT.CaOMgO/ - RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz (x2) - WARNING: some of potential function is set to zero cause of less than 1e-30. - WARNING: some of potential function is set to zero cause of less than 1e-30. - WARNING: some of potential function is set to zero cause of less than 1e-30. - -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - Warning: the number of valence electrons in pseudopotential > 2 for Ca: [Ar] 4s2 - Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. - If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - - UNIFORM GRID DIM : 36 * 36 * 54 - UNIFORM GRID DIM(BIG): 9 * 9 * 18 - DONE(0.201253 SEC) : SYMMETRY - DONE(0.20136 SEC) : SETUP UNITCELL - DONE(0.339734 SEC) : INIT K-POINTS - ---------------------------------------------------------------- - Cell relaxation calculations - ---------------------------------------------------------------- - SPIN KPOINTS PROCESSES THREADS/PROC THREADS/TOTAL - 1 6 24 1 24 - ---------------------------------------------------------------- - Use Systematically Improvable Atomic bases - ---------------------------------------------------------------- - TOTAL NBASE 46 - ELEMENT ORBITALS NBASE NATOM - Ca 4s2p1d-10au 15 1 - Mg 2s1p-9au 5 1 - O 2s2p1d-6au 13 2 - ---------------------------------------------------------------- - Initial plane wave basis and FFT box - ---------------------------------------------------------------- - DONE(0.343292 SEC) : INIT PLANEWAVE - START CHARGE : ATOMIC - DONE(0.971266 SEC) : CHARGE - DONE(0.989219 SEC) : POTENTIALS - - ================================================================ - RELAX STEP: 1 (CELL_CHANGE# 1 IONS_CHANGE# 1) - ================================================================ - DONE(1.10242 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -1.97975725e+03 0.00000000e+00 1.5592e-01 0.52 - GE2 -1.98253444e+03 -2.77719090e+00 1.3300e-01 0.46 - GE3 -1.98468531e+03 -2.15087001e+00 1.9592e-02 0.43 - GE4 -1.98467948e+03 5.82770462e-03 1.1076e-02 0.43 - GE5 -1.98469453e+03 -1.50528719e-02 3.2679e-03 0.47 - GE6 -1.98469560e+03 -1.07026917e-03 3.5769e-04 0.44 - GE7 -1.98469562e+03 -1.41559793e-05 8.0663e-05 0.45 - GE8 -1.98469562e+03 -6.60988863e-07 6.2005e-06 0.45 - GE9 -1.98469562e+03 -6.17091384e-09 1.2695e-06 0.44 - GE10 -1.98469562e+03 -1.79814196e-10 9.6818e-08 0.46 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 628.4184816959 0.0000000000 0.0000000000 - -0.0000000000 625.6750866478 -0.0000000000 - 0.0000000000 -0.0000000000 625.6750866478 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 626.589552 kbar - ETOT DIFF (eV) : 0.000000 - LARGEST GRAD (eV/Angstrom) : 0.000000 - DONE(6.358040 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 2 (CELL_CHANGE# 2 IONS_CHANGE# 1) - ================================================================ - DONE(6.390379 SEC) : LOCAL POTENTIAL - DONE(6.437464 SEC) : SYMMETRY - DONE(6.437758 SEC) : INIT K-POINTS - DONE(6.560053 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -1.98571861e+03 0.00000000e+00 1.7708e-02 0.27 - GE2 -1.98573345e+03 -1.48420546e-02 1.3363e-02 0.22 - GE3 -1.98576288e+03 -2.94298819e-02 2.7776e-03 0.21 - GE4 -1.98576290e+03 -2.43743541e-05 1.6224e-03 0.22 - GE5 -1.98576341e+03 -5.05269024e-04 5.9361e-04 0.22 - GE6 -1.98576344e+03 -2.77436030e-05 6.1921e-05 0.20 - GE7 -1.98576344e+03 -2.82157475e-08 4.0310e-06 0.21 - GE8 -1.98576344e+03 -3.05916151e-09 8.6739e-07 0.21 - GE9 -1.98576344e+03 -6.49651288e-11 4.4930e-08 0.21 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -171.2170617414 -0.0000000000 0.0000000000 - -0.0000000000 -169.5619686378 0.0000000000 - -0.0000000000 0.0000000000 -169.5619686378 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -170.113666 kbar - ETOT DIFF (eV) : -1.067817 - LARGEST GRAD (eV/Angstrom) : 0.000000 - DONE(9.222489 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 3 (CELL_CHANGE# 3 IONS_CHANGE# 1) - ================================================================ - DONE(9.254820 SEC) : LOCAL POTENTIAL - DONE(9.301874 SEC) : SYMMETRY - DONE(9.302179 SEC) : INIT K-POINTS - DONE(9.436258 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -1.98638854e+03 0.00000000e+00 2.7635e-02 0.37 - GE2 -1.98646212e+03 -7.35820159e-02 1.8888e-02 0.28 - GE3 -1.98651692e+03 -5.48018929e-02 4.2145e-03 0.30 - GE4 -1.98651685e+03 7.12757463e-05 1.6524e-03 0.29 - GE5 -1.98651740e+03 -5.46396413e-04 5.0674e-04 0.29 - GE6 -1.98651743e+03 -3.26307386e-05 7.3722e-05 0.29 - GE7 -1.98651743e+03 -5.96062791e-08 4.1653e-06 0.29 - GE8 -1.98651743e+03 -4.79891219e-10 6.7581e-07 0.29 - GE9 -1.98651743e+03 -8.58467773e-11 1.0493e-07 0.29 - GE10 -1.98651743e+03 -2.32018317e-12 1.0182e-08 0.32 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -2.7748112384 0.0000000000 0.0000000000 - 0.0000000000 -1.1855692917 0.0000000000 - -0.0000000000 0.0000000000 -1.1855692917 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -1.715317 kbar - ETOT DIFF (eV) : -0.753996 - LARGEST GRAD (eV/Angstrom) : 0.000000 - DONE(13.179553 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 4 (CELL_CHANGE# 4 IONS_CHANGE# 1) - ================================================================ - DONE(13.211970 SEC) : LOCAL POTENTIAL - DONE(13.258780 SEC) : SYMMETRY - DONE(13.259091 SEC) : INIT K-POINTS - DONE(13.391827 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -1.98649398e+03 0.00000000e+00 1.0724e-02 0.36 - GE2 -1.98650802e+03 -1.40427307e-02 9.2950e-03 0.28 - GE3 -1.98651727e+03 -9.24407725e-03 1.8813e-03 0.28 - GE4 -1.98651740e+03 -1.30587958e-04 4.5019e-04 0.28 - GE5 -1.98651743e+03 -3.26132425e-05 1.4295e-04 0.28 - GE6 -1.98651743e+03 -2.29787190e-06 2.3829e-05 0.28 - GE7 -1.98651743e+03 -9.30509461e-09 1.2350e-06 0.28 - GE8 -1.98651743e+03 -2.51353177e-11 1.0089e-07 0.28 - GE9 -1.98651743e+03 1.93348598e-12 1.8372e-08 0.29 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -2.7747697860 0.0000000000 0.0000000000 - -0.0000000000 -1.1855492727 0.0000000000 - 0.0000000000 0.0000000000 -1.1855492727 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -1.715289 kbar - ETOT DIFF (eV) : -0.000000 - LARGEST GRAD (eV/Angstrom) : 0.000000 - DONE(16.736509 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 5 (CELL_CHANGE# 5 IONS_CHANGE# 1) - ================================================================ - DONE(16.768845 SEC) : LOCAL POTENTIAL - DONE(16.815608 SEC) : SYMMETRY - DONE(16.815922 SEC) : INIT K-POINTS - DONE(16.950090 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -1.98651748e+03 0.00000000e+00 9.2010e-05 0.35 - GE2 -1.98651748e+03 -1.45572159e-07 4.6633e-05 0.28 - GE3 -1.98651748e+03 -3.54453996e-07 2.1698e-05 0.28 - GE4 -1.98651748e+03 -4.57690933e-08 2.5200e-06 0.28 - GE5 -1.98651748e+03 -3.20185278e-10 1.9253e-06 0.28 - GE6 -1.98651748e+03 -5.49883412e-10 2.0894e-07 0.28 - GE7 -1.98651748e+03 7.73394390e-13 2.3024e-08 0.30 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 0.0415291650 0.0000000000 0.0000000000 - -0.0000000000 0.6798370340 0.0000000000 - -0.0000000000 0.0000000000 0.6798370340 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.467068 kbar - ETOT DIFF (eV) : -0.000049 - LARGEST GRAD (eV/Angstrom) : 0.000000 - DONE(19.745552 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 6 (CELL_CHANGE# 6 IONS_CHANGE# 1) - ================================================================ - DONE(19.777962 SEC) : LOCAL POTENTIAL - DONE(19.824993 SEC) : SYMMETRY - DONE(19.825338 SEC) : INIT K-POINTS - DONE(19.960030 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -1.98651748e+03 0.00000000e+00 1.0500e-04 0.36 - GE2 -1.98651748e+03 -1.90153319e-07 5.3274e-05 0.28 - GE3 -1.98651748e+03 -4.62989458e-07 2.4721e-05 0.28 - GE4 -1.98651748e+03 -5.92335030e-08 2.8699e-06 0.28 - GE5 -1.98651748e+03 -4.13379302e-10 2.1892e-06 0.28 - GE6 -1.98651748e+03 -7.12296233e-10 2.3874e-07 0.28 - GE7 -1.98651748e+03 -4.25366915e-12 2.6295e-08 0.29 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -0.3573496799 0.0000000000 -0.0000000000 - -0.0000000000 0.4162628617 0.0000000000 - 0.0000000000 0.0000000000 0.4162628617 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.158392 kbar - ETOT DIFF (eV) : -0.000001 - LARGEST GRAD (eV/Angstrom) : 0.000000 - - ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Geometry relaxation thresholds are reached within 5 steps. - ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - - TIME STATISTICS --------------------------------------------------------------------- - CLASS_NAME NAME TIME/s CALLS AVG/s PER/% --------------------------------------------------------------------- - total 22.75 65 0.35 100.00 - Driver atomic_world 22.75 1 22.75 100.00 - ESolver_KS_LCAO before_all_runners 0.95 1 0.95 4.18 - Symmetry analy_sys 0.28 6 0.05 1.24 - Charge atomic_rho 0.41 12 0.03 1.82 - Relax_Driver relax_driver 21.76 1 21.76 95.64 - ESolver_KS runner 17.60 6 2.93 77.39 - ESolver_KS_LCAO before_scf 1.16 6 0.19 5.12 - Potential cal_veff 0.24 58 0.00 1.06 - XC_Functional v_xc 0.26 70 0.00 1.15 - Symmetry_rho begin 0.39 58 0.01 1.70 - Symmetry rhog_symmetry 0.25 58 0.00 1.10 - HSolverLCAO solve 15.47 52 0.30 68.02 - HamiltLCAO updateHk 7.92 312 0.03 34.82 - OperatorLCAO init 7.92 1560 0.01 34.81 - Veff contributeHR 7.57 52 0.15 33.29 - Gint cal_gint_vl 7.57 52 0.15 33.29 - Gint hr_gint_to_hR 0.64 52 0.01 2.81 - HSolverLCAO hamiltSolvePsiK 1.68 312 0.01 7.39 - DiagoElpa elpa_solve 1.30 312 0.00 5.73 - LCAO_domain dm2rho 5.71 52 0.11 25.12 - Gint cal_gint_rho 5.58 52 0.11 24.53 - Gint dm_2d_to_gint 0.43 58 0.01 1.88 - ESolver_KS_LCAO cal_force 4.14 6 0.69 18.20 - Force_Stress_LCAO getForceStress 4.14 6 0.69 18.19 - Forces cal_force_cc 0.26 6 0.04 1.15 - Forces cal_force_scc 0.26 6 0.04 1.16 - Stress stress_loc 0.80 6 0.13 3.52 - Stress stress_cc 1.03 6 0.17 4.52 - Nonlocal cal_force_stress 0.31 6 0.05 1.38 - Gint cal_gint_fvl 1.28 6 0.21 5.62 --------------------------------------------------------------------- - - - START Time : Tue Jun 30 13:34:51 2026 - FINISH Time : Tue Jun 30 13:35:14 2026 - TOTAL Time : 23 - SEE INFORMATION IN : OUT.CaOMgO/ diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/3/str.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/3/str.out deleted file mode 100644 index 05ccf03c7cc..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/3/str.out +++ /dev/null @@ -1,10 +0,0 @@ -4.194000 0.000000 0.000000 -0.000000 4.194000 0.000000 -0.000000 0.000000 4.194000 -0.000000 -0.500000 0.500000 --0.000000 0.500000 0.500000 --1.000000 0.000000 0.000000 --0.500000 0.000000 0.500000 Mg --1.000000 0.000000 0.500000 O --1.000000 0.000000 1.000000 Ca --0.500000 0.000000 1.000000 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/3/str_relax.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/3/str_relax.out deleted file mode 100644 index 208a3f6dd70..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/3/str_relax.out +++ /dev/null @@ -1,10 +0,0 @@ -0 -2.30292218 2.30292218 -0 2.30292218 2.30292218 --4.60547201 0 -0 -1 0 0 -0 1 0 -0 0 1 -0 0 0 Ca -0.5 0.5 0.5 Mg -0.5 0.5 0 O -0 0 0.5 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/4/INPUT b/interfaces/ATAT_interface/examples/CaO-MgO_maps/4/INPUT deleted file mode 100644 index d97a6af3930..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/4/INPUT +++ /dev/null @@ -1,9 +0,0 @@ -INPUT_PARAMETERS -suffix CaOMgO -calculation cell-relax -ecutwfc 100 -basis_type lcao -kspacing 0.5 -scf_nmax 100 -pseudo_dir ../../../../../tests/PP_ORB/PP -orbital_dir ../../../../../tests/PP_ORB/ORB diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/4/KPT b/interfaces/ATAT_interface/examples/CaO-MgO_maps/4/KPT deleted file mode 100644 index a50ead0ddd2..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/4/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -3 3 1 0 0 0 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/4/STRU b/interfaces/ATAT_interface/examples/CaO-MgO_maps/4/STRU deleted file mode 100644 index bca3bb86021..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/4/STRU +++ /dev/null @@ -1,38 +0,0 @@ -ATOMIC_SPECIES -Ca 40.078 Ca.upf -Mg 24.305 Mg.PD04.PBE.UPF -O 15.999 O.upf - -NUMERICAL_ORBITAL -Ca_gga_10au_100Ry_4s2p1d.orb -Mg_gga_9au_100Ry_2s1p.orb -O_gga_6au_100Ry_2s2p1d.orb - -LATTICE_CONSTANT -1.889726 - -LATTICE_VECTORS --2.097000000 0.000000000 -2.097000000 -0.000000000 -2.097000000 2.097000000 --4.194000000 4.194000000 4.194000000 - -ATOMIC_POSITIONS -Direct - -Ca -0.0 -2 -0.666666667 0.333333333 0.666666667 1 1 1 -0.333333333 0.666666667 0.333333333 1 1 1 - -Mg -0.0 -1 -1.000000000 1.000000000 1.000000000 1 1 1 - -O -0.0 -3 -0.333333333 0.666666667 0.833333333 1 1 1 -1.000000000 1.000000000 0.500000000 1 1 1 -0.666666667 0.333333333 0.166666667 1 1 1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/4/energy b/interfaces/ATAT_interface/examples/CaO-MgO_maps/4/energy deleted file mode 100644 index e85ca4993fa..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/4/energy +++ /dev/null @@ -1 +0,0 @@ --3493.6209652017018925 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/4/log.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/4/log.out deleted file mode 100644 index 6124b7521bd..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/4/log.out +++ /dev/null @@ -1,414 +0,0 @@ - - ABACUS v3.11.0-beta.4 - - Atomic-orbital Based Ab-initio Computation at UStc - - Website: http://abacus.ustc.edu.cn/ - Documentation: https://abacus.deepmodeling.com/ - Repository: https://github.com/abacusmodeling/abacus-develop - https://github.com/deepmodeling/abacus-develop - Commit: unknown - - Tue Jun 30 13:42:55 2026 - MAKE THE DIR : OUT.CaOMgO/ - RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz (x2) - WARNING: some of potential function is set to zero cause of less than 1e-30. - WARNING: some of potential function is set to zero cause of less than 1e-30. - WARNING: some of potential function is set to zero cause of less than 1e-30. - -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - Warning: the number of valence electrons in pseudopotential > 2 for Ca: [Ar] 4s2 - Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. - If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - - UNIFORM GRID DIM : 36 * 36 * 90 - UNIFORM GRID DIM(BIG): 9 * 9 * 45 - DONE(0.209426 SEC) : SYMMETRY - DONE(0.209469 SEC) : SETUP UNITCELL - DONE(0.347455 SEC) : INIT K-POINTS - ---------------------------------------------------------------- - Cell relaxation calculations - ---------------------------------------------------------------- - SPIN KPOINTS PROCESSES THREADS/PROC THREADS/TOTAL - 1 3 24 1 24 - ---------------------------------------------------------------- - Use Systematically Improvable Atomic bases - ---------------------------------------------------------------- - TOTAL NBASE 74 - ELEMENT ORBITALS NBASE NATOM - Ca 4s2p1d-10au 15 2 - Mg 2s1p-9au 5 1 - O 2s2p1d-6au 13 3 - ---------------------------------------------------------------- - Initial plane wave basis and FFT box - ---------------------------------------------------------------- - DONE(0.352112 SEC) : INIT PLANEWAVE - START CHARGE : ATOMIC - DONE(1.01382 SEC) : CHARGE - DONE(1.03751 SEC) : POTENTIALS - - ================================================================ - RELAX STEP: 1 (CELL_CHANGE# 1 IONS_CHANGE# 1) - ================================================================ - DONE(1.20022 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.48153850e+03 0.00000000e+00 1.4059e-01 0.88 - GE2 -3.48533291e+03 -3.79441093e+00 1.2952e-01 0.73 - GE3 -3.48943709e+03 -4.10417996e+00 1.8387e-02 0.76 - GE4 -3.48943710e+03 -8.76362418e-06 8.6220e-03 0.74 - GE5 -3.48945418e+03 -1.70770766e-02 4.1348e-03 0.73 - GE6 -3.48945787e+03 -3.69525455e-03 6.8047e-04 0.74 - GE7 -3.48945794e+03 -7.28724275e-05 1.3421e-04 0.74 - GE8 -3.48945795e+03 -2.92439599e-06 5.7927e-05 0.74 - GE9 -3.48945795e+03 -3.64013538e-08 1.9127e-05 0.73 - GE10 -3.48945795e+03 -5.93410048e-08 1.2175e-06 0.73 - GE11 -3.48945795e+03 -1.98762358e-10 1.1243e-07 0.74 - GE12 -3.48945795e+03 -3.86697195e-12 1.0307e-08 0.74 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 788.5391579232 12.2507053259 12.2507053259 - 12.2507053259 788.5391579232 -12.2507053259 - 12.2507053259 -12.2507053259 788.5391579232 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 788.539158 kbar - ETOT DIFF (eV) : 0.000000 - LARGEST GRAD (eV/Angstrom) : 2.017155 - DONE(11.288525 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 2 (CELL_CHANGE# 2 IONS_CHANGE# 1) - ================================================================ - DONE(11.336505 SEC) : LOCAL POTENTIAL - DONE(11.383619 SEC) : SYMMETRY - DONE(11.383877 SEC) : INIT K-POINTS - DONE(11.579070 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49328039e+03 0.00000000e+00 1.4885e-02 0.61 - GE2 -3.49335899e+03 -7.86034958e-02 1.0267e-02 0.51 - GE3 -3.49338364e+03 -2.46451877e-02 2.0691e-03 0.50 - GE4 -3.49338561e+03 -1.97540015e-03 1.1004e-03 0.50 - GE5 -3.49338569e+03 -7.89167738e-05 5.0811e-04 0.50 - GE6 -3.49338572e+03 -3.16958630e-05 1.6522e-04 0.50 - GE7 -3.49338573e+03 -2.08470082e-06 2.1375e-05 0.50 - GE8 -3.49338573e+03 -7.13549132e-08 6.7386e-06 0.50 - GE9 -3.49338573e+03 -1.63804932e-09 5.1453e-07 0.50 - GE10 -3.49338573e+03 -1.54678878e-11 6.1002e-08 0.51 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 103.2099849647 0.5816052370 0.5816052370 - 0.5816052370 103.2099849647 -0.5816052370 - 0.5816052370 -0.5816052370 103.2099849647 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 103.209985 kbar - ETOT DIFF (eV) : -3.927779 - LARGEST GRAD (eV/Angstrom) : 0.443065 - DONE(17.926352 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 3 (CELL_CHANGE# 3 IONS_CHANGE# 1) - ================================================================ - DONE(17.974991 SEC) : LOCAL POTENTIAL - DONE(18.022412 SEC) : SYMMETRY - DONE(18.022684 SEC) : INIT K-POINTS - DONE(18.255692 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49346087e+03 0.00000000e+00 1.2818e-02 0.58 - GE2 -3.49352379e+03 -6.29200368e-02 1.0224e-02 0.46 - GE3 -3.49354910e+03 -2.53134390e-02 1.6719e-03 0.47 - GE4 -3.49355002e+03 -9.16602448e-04 8.4559e-04 0.47 - GE5 -3.49355007e+03 -5.64915801e-05 4.8466e-04 0.46 - GE6 -3.49355011e+03 -3.51983844e-05 1.2265e-04 0.46 - GE7 -3.49355011e+03 -1.29829098e-06 1.7033e-05 0.46 - GE8 -3.49355011e+03 -3.82312049e-08 5.7837e-06 0.46 - GE9 -3.49355011e+03 -1.31167689e-09 4.4588e-07 0.47 - GE10 -3.49355011e+03 -1.46944934e-11 5.3199e-08 0.49 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 29.3333712954 -0.2551586954 -0.2551586954 - -0.2551586954 29.3333712954 0.2551586954 - -0.2551586954 0.2551586954 29.3333712954 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 29.333371 kbar - ETOT DIFF (eV) : -0.164384 - LARGEST GRAD (eV/Angstrom) : 0.395532 - DONE(24.213155 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 4 (CELL_CHANGE# 4 IONS_CHANGE# 1) - ================================================================ - DONE(24.261305 SEC) : LOCAL POTENTIAL - DONE(24.309164 SEC) : SYMMETRY - DONE(24.309465 SEC) : INIT K-POINTS - DONE(24.495419 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49343801e+03 0.00000000e+00 3.2677e-03 0.50 - GE2 -3.49344115e+03 -3.13338176e-03 2.6903e-03 0.39 - GE3 -3.49344262e+03 -1.47316646e-03 4.9672e-04 0.39 - GE4 -3.49344262e+03 4.08119446e-07 1.6206e-04 0.39 - GE5 -3.49344262e+03 -3.18243594e-06 7.5596e-05 0.39 - GE6 -3.49344262e+03 -7.28781135e-07 2.4583e-05 0.39 - GE7 -3.49344262e+03 -4.86132512e-08 2.7025e-06 0.39 - GE8 -3.49344262e+03 -7.37044854e-10 1.1773e-06 0.39 - GE9 -3.49344262e+03 -6.41917344e-11 1.1469e-07 0.39 - GE10 -3.49344262e+03 -1.54678878e-12 2.4229e-08 0.41 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -75.2402171929 -1.1045980559 -1.1045980559 - -1.1045980559 -75.2402171929 1.1045980559 - -1.1045980559 1.1045980559 -75.2402171929 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -75.240217 kbar - ETOT DIFF (eV) : 0.107487 - LARGEST GRAD (eV/Angstrom) : 0.338216 - DONE(29.668148 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 5 (CELL_CHANGE# 5 IONS_CHANGE# 1) - ================================================================ - DONE(29.716354 SEC) : LOCAL POTENTIAL - DONE(29.763984 SEC) : SYMMETRY - DONE(29.764247 SEC) : INIT K-POINTS - DONE(29.954918 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49351936e+03 0.00000000e+00 1.0554e-02 0.55 - GE2 -3.49355953e+03 -4.01711334e-02 7.7945e-03 0.44 - GE3 -3.49357374e+03 -1.42085107e-02 1.4769e-03 0.44 - GE4 -3.49357371e+03 3.25212063e-05 5.3895e-04 0.44 - GE5 -3.49357374e+03 -2.97688867e-05 1.1468e-04 0.44 - GE6 -3.49357374e+03 -4.43414846e-07 4.1929e-05 0.45 - GE7 -3.49357374e+03 -4.54435716e-07 1.2584e-05 0.44 - GE8 -3.49357374e+03 -6.45575499e-08 3.9534e-06 0.44 - GE9 -3.49357374e+03 -5.59937539e-10 3.5994e-07 0.44 - GE10 -3.49357374e+03 -1.16009159e-11 6.2691e-08 0.46 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -8.5233191984 -0.6216494991 -0.6216494991 - -0.6216494991 -8.5233191984 0.6216494991 - -0.6216494991 0.6216494991 -8.5233191984 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -8.523319 kbar - ETOT DIFF (eV) : -0.131117 - LARGEST GRAD (eV/Angstrom) : 0.376977 - DONE(35.671184 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 6 (CELL_CHANGE# 6 IONS_CHANGE# 1) - ================================================================ - DONE(35.719412 SEC) : LOCAL POTENTIAL - DONE(35.767032 SEC) : SYMMETRY - DONE(35.767329 SEC) : INIT K-POINTS - DONE(35.958620 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49358293e+03 0.00000000e+00 4.9085e-03 0.56 - GE2 -3.49358911e+03 -6.17842520e-03 3.0945e-03 0.45 - GE3 -3.49359199e+03 -2.87428939e-03 5.3022e-04 0.45 - GE4 -3.49359200e+03 -1.33977036e-05 2.0885e-04 0.44 - GE5 -3.49359200e+03 -3.12964326e-06 6.4650e-05 0.44 - GE6 -3.49359200e+03 -1.19015575e-06 3.7295e-05 0.45 - GE7 -3.49359200e+03 -1.67427511e-07 4.1332e-06 0.44 - GE8 -3.49359200e+03 -2.91105649e-09 1.4989e-06 0.44 - GE9 -3.49359200e+03 -7.34724671e-11 1.3845e-07 0.44 - GE10 -3.49359200e+03 -3.86697195e-12 2.5324e-08 0.46 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -7.6572175624 -0.5705603167 -0.5705603167 - -0.5705603167 -7.6572175624 0.5705603167 - -0.5705603167 0.5705603167 -7.6572175624 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -7.657218 kbar - ETOT DIFF (eV) : -0.018262 - LARGEST GRAD (eV/Angstrom) : 0.245704 - DONE(41.696646 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 7 (CELL_CHANGE# 7 IONS_CHANGE# 1) - ================================================================ - DONE(41.744879 SEC) : LOCAL POTENTIAL - DONE(41.792911 SEC) : SYMMETRY - DONE(41.793211 SEC) : INIT K-POINTS - DONE(41.982517 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49361146e+03 0.00000000e+00 1.6489e-03 0.56 - GE2 -3.49361143e+03 2.93154115e-05 5.2582e-04 0.45 - GE3 -3.49361158e+03 -1.52449577e-04 4.7654e-04 0.45 - GE4 -3.49361162e+03 -3.76457368e-05 6.1787e-05 0.45 - GE5 -3.49361162e+03 -6.18641266e-07 3.0896e-05 0.45 - GE6 -3.49361162e+03 -1.88283638e-07 9.7634e-06 0.45 - GE7 -3.49361162e+03 -9.52435192e-09 1.4015e-06 0.45 - GE8 -3.49361162e+03 -1.21422919e-10 2.2532e-07 0.45 - GE9 -3.49361162e+03 7.73394390e-13 3.9848e-08 0.46 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -4.9894218644 -0.0885779932 -0.0885779932 - -0.0885779932 -4.9894218644 0.0885779932 - -0.0885779932 0.0885779932 -4.9894218644 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -4.989422 kbar - ETOT DIFF (eV) : -0.019617 - LARGEST GRAD (eV/Angstrom) : 0.188156 - DONE(47.309736 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 8 (CELL_CHANGE# 8 IONS_CHANGE# 1) - ================================================================ - DONE(47.357882 SEC) : LOCAL POTENTIAL - DONE(47.405035 SEC) : SYMMETRY - DONE(47.405298 SEC) : INIT K-POINTS - DONE(47.598198 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49361742e+03 0.00000000e+00 2.3765e-03 0.57 - GE2 -3.49361728e+03 1.40810776e-04 7.7857e-04 0.45 - GE3 -3.49361768e+03 -4.02919918e-04 7.7868e-04 0.45 - GE4 -3.49361777e+03 -9.09439622e-05 1.2842e-04 0.45 - GE5 -3.49361777e+03 -2.78720511e-07 3.4898e-05 0.45 - GE6 -3.49361777e+03 -2.72376357e-07 2.2620e-05 0.45 - GE7 -3.49361777e+03 -9.94329966e-08 2.4074e-06 0.45 - GE8 -3.49361777e+03 -3.35653165e-10 5.4009e-07 0.45 - GE9 -3.49361777e+03 -2.62954093e-11 4.7649e-08 0.47 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -1.4749465584 -0.1823219182 -0.1823219182 - -0.1823219182 -1.4749465584 0.1823219182 - -0.1823219182 0.1823219182 -1.4749465584 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -1.474947 kbar - ETOT DIFF (eV) : -0.006152 - LARGEST GRAD (eV/Angstrom) : 0.109536 - DONE(52.962191 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 9 (CELL_CHANGE# 9 IONS_CHANGE# 1) - ================================================================ - DONE(53.010541 SEC) : LOCAL POTENTIAL - DONE(53.058116 SEC) : SYMMETRY - DONE(53.058406 SEC) : INIT K-POINTS - DONE(53.247544 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49362035e+03 0.00000000e+00 2.4512e-04 0.57 - GE2 -3.49362037e+03 -2.48329313e-05 7.2925e-05 0.46 - GE3 -3.49362037e+03 -6.55724754e-07 3.8037e-05 0.46 - GE4 -3.49362037e+03 -5.80929009e-07 1.6711e-05 0.46 - GE5 -3.49362037e+03 -2.57153635e-08 3.6612e-06 0.46 - GE6 -3.49362037e+03 -1.05026958e-09 6.0954e-07 0.46 - GE7 -3.49362037e+03 -1.85614654e-11 2.0738e-07 0.46 - GE8 -3.49362037e+03 -1.70146766e-11 2.8883e-08 0.47 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 3.0383309864 -0.2396629360 -0.2396629360 - -0.2396629360 3.0383309864 0.2396629360 - -0.2396629360 0.2396629360 3.0383309864 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 3.038331 kbar - ETOT DIFF (eV) : -0.002600 - LARGEST GRAD (eV/Angstrom) : 0.042246 - DONE(58.190095 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 10 (CELL_CHANGE# 10 IONS_CHANGE# 1) - ================================================================ - DONE(58.238031 SEC) : LOCAL POTENTIAL - DONE(58.284707 SEC) : SYMMETRY - DONE(58.285014 SEC) : INIT K-POINTS - DONE(58.476999 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49362036e+03 0.00000000e+00 1.1599e-03 0.57 - GE2 -3.49362086e+03 -4.98276549e-04 4.3942e-04 0.51 - GE3 -3.49362090e+03 -3.76626340e-05 2.0554e-04 0.46 - GE4 -3.49362091e+03 -1.25609558e-05 7.0598e-05 0.45 - GE5 -3.49362091e+03 -2.81095605e-07 2.3484e-05 0.46 - GE6 -3.49362091e+03 -3.30316744e-09 8.6682e-06 0.46 - GE7 -3.49362091e+03 -4.13704127e-08 1.6223e-06 0.46 - GE8 -3.49362091e+03 -1.33797230e-10 3.9939e-07 0.46 - GE9 -3.49362091e+03 -1.16009159e-11 4.8321e-08 0.47 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 0.5283584356 -0.0627219667 -0.0627219667 - -0.0627219667 0.5283584356 0.0627219667 - -0.0627219667 0.0627219667 0.5283584356 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.528358 kbar - ETOT DIFF (eV) : -0.000536 - LARGEST GRAD (eV/Angstrom) : 0.021633 - DONE(63.920984 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 11 (CELL_CHANGE# 11 IONS_CHANGE# 1) - ================================================================ - DONE(63.969278 SEC) : LOCAL POTENTIAL - DONE(64.016910 SEC) : SYMMETRY - DONE(64.017207 SEC) : INIT K-POINTS - DONE(64.208964 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49362094e+03 0.00000000e+00 2.8839e-04 0.63 - GE2 -3.49362096e+03 -1.42951682e-05 1.3369e-04 0.46 - GE3 -3.49362096e+03 -6.78541513e-06 4.6857e-05 0.45 - GE4 -3.49362097e+03 -4.75053637e-07 7.7109e-06 0.46 - GE5 -3.49362097e+03 -1.39033110e-08 6.3933e-06 0.46 - GE6 -3.49362097e+03 -1.42660329e-08 9.6883e-07 0.46 - GE7 -3.49362097e+03 -1.38437596e-10 1.4800e-07 0.45 - GE8 -3.49362097e+03 -2.32018317e-12 2.8530e-08 0.47 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -0.2558443455 -0.0059145397 -0.0059145397 - -0.0059145397 -0.2558443455 0.0059145397 - -0.0059145397 0.0059145397 -0.2558443455 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.255844 kbar - ETOT DIFF (eV) : -0.000057 - LARGEST GRAD (eV/Angstrom) : 0.015191 - - ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Geometry relaxation thresholds are reached within 10 steps. - ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - - TIME STATISTICS --------------------------------------------------------------------- - CLASS_NAME NAME TIME/s CALLS AVG/s PER/% --------------------------------------------------------------------- - total 69.20 115 0.60 100.00 - Driver atomic_world 69.20 1 69.20 100.00 - ESolver_KS_LCAO before_all_runners 1.00 1 1.00 1.45 - Charge atomic_rho 1.18 22 0.05 1.71 - Relax_Driver relax_driver 68.16 1 68.16 98.50 - ESolver_KS runner 56.09 11 5.10 81.06 - ESolver_KS_LCAO before_scf 3.07 11 0.28 4.43 - Symmetry_rho begin 1.01 116 0.01 1.47 - Symmetry rhog_symmetry 0.72 116 0.01 1.04 - HSolverLCAO solve 50.61 105 0.48 73.14 - HamiltLCAO updateHk 27.88 315 0.09 40.28 - OperatorLCAO init 27.87 1575 0.02 40.28 - Veff contributeHR 26.89 105 0.26 38.85 - Gint cal_gint_vl 26.89 105 0.26 38.85 - Gint hr_gint_to_hR 4.51 105 0.04 6.51 - HSolverLCAO hamiltSolvePsiK 3.12 315 0.01 4.51 - DiagoElpa elpa_solve 2.47 315 0.01 3.57 - LCAO_domain dm2rho 19.32 105 0.18 27.92 - Gint cal_gint_rho 17.13 105 0.16 24.75 - Gint dm_2d_to_gint 1.66 116 0.01 2.40 - ESolver_KS_LCAO cal_force 12.05 11 1.10 17.41 - Force_Stress_LCAO getForceStress 12.04 11 1.09 17.41 - Forces cal_force_cc 0.72 11 0.07 1.03 - Forces cal_force_scc 0.74 11 0.07 1.07 - Stress stress_loc 2.22 11 0.20 3.20 - Stress stress_cc 2.87 11 0.26 4.14 - Nonlocal cal_force_stress 1.02 11 0.09 1.48 - Gint cal_gint_fvl 3.58 11 0.33 5.18 --------------------------------------------------------------------- - - - START Time : Tue Jun 30 13:42:55 2026 - FINISH Time : Tue Jun 30 13:44:04 2026 - TOTAL Time : 69 - SEE INFORMATION IN : OUT.CaOMgO/ diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/4/str.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/4/str.out deleted file mode 100644 index 417f5ad4000..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/4/str.out +++ /dev/null @@ -1,12 +0,0 @@ -4.194000 0.000000 0.000000 -0.000000 4.194000 0.000000 -0.000000 0.000000 4.194000 --0.500000 0.000000 -0.500000 -0.000000 -0.500000 0.500000 --1.000000 1.000000 1.000000 --1.500000 0.500000 1.000000 Mg --1.000000 0.500000 1.000000 O --1.000000 0.500000 0.500000 Ca --1.000000 -0.000000 0.500000 O --0.500000 0.000000 0.500000 Ca --0.500000 -0.000000 0.000000 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/4/str_relax.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/4/str_relax.out deleted file mode 100644 index f654c6581ee..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/4/str_relax.out +++ /dev/null @@ -1,12 +0,0 @@ --2.32863532 -0 -2.32863532 -0 -2.32863532 2.32863532 --4.64173998 4.64173998 4.64173998 -1 0 0 -0 1 0 -0 0 1 -0.666666667 0.333333333 0.6758643599 Ca -0.333333333 0.666666667 0.3241356401 Ca -0 0 0 Mg -0.333333333 0.666666667 0.8510776069 O -0 0 0.5 O -0.666666667 0.333333333 0.1489223931 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/6/INPUT b/interfaces/ATAT_interface/examples/CaO-MgO_maps/6/INPUT deleted file mode 100644 index d97a6af3930..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/6/INPUT +++ /dev/null @@ -1,9 +0,0 @@ -INPUT_PARAMETERS -suffix CaOMgO -calculation cell-relax -ecutwfc 100 -basis_type lcao -kspacing 0.5 -scf_nmax 100 -pseudo_dir ../../../../../tests/PP_ORB/PP -orbital_dir ../../../../../tests/PP_ORB/ORB diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/6/KPT b/interfaces/ATAT_interface/examples/CaO-MgO_maps/6/KPT deleted file mode 100644 index ec8b92e8b76..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/6/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -2 3 3 0 0 0 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/6/STRU b/interfaces/ATAT_interface/examples/CaO-MgO_maps/6/STRU deleted file mode 100644 index e0b77902e27..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/6/STRU +++ /dev/null @@ -1,38 +0,0 @@ -ATOMIC_SPECIES -Ca 40.078 Ca.upf -Mg 24.305 Mg.PD04.PBE.UPF -O 15.999 O.upf - -NUMERICAL_ORBITAL -Ca_gga_10au_100Ry_4s2p1d.orb -Mg_gga_9au_100Ry_2s1p.orb -O_gga_6au_100Ry_2s2p1d.orb - -LATTICE_CONSTANT -1.889726 - -LATTICE_VECTORS --2.097000000 2.097000000 -4.194000000 --4.194000000 -2.097000000 -2.097000000 -2.097000000 2.097000000 4.194000000 - -ATOMIC_POSITIONS -Direct - -Ca -0.0 -2 -0.666666667 0.666666667 1.000000000 1 1 1 -0.333333333 0.333333333 1.000000000 1 1 1 - -Mg -0.0 -1 -1.000000000 1.000000000 1.000000000 1 1 1 - -O -0.0 -3 -0.833333333 0.333333333 0.500000000 1 1 1 -0.500000000 1.000000000 0.500000000 1 1 1 -0.166666667 0.666666667 0.500000000 1 1 1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/6/energy b/interfaces/ATAT_interface/examples/CaO-MgO_maps/6/energy deleted file mode 100644 index ccf6e27f3c0..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/6/energy +++ /dev/null @@ -1 +0,0 @@ --3493.5882213427557872 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/6/log.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/6/log.out deleted file mode 100644 index 4b0e03af7c8..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/6/log.out +++ /dev/null @@ -1,488 +0,0 @@ - - ABACUS v3.11.0-beta.4 - - Atomic-orbital Based Ab-initio Computation at UStc - - Website: http://abacus.ustc.edu.cn/ - Documentation: https://abacus.deepmodeling.com/ - Repository: https://github.com/abacusmodeling/abacus-develop - https://github.com/deepmodeling/abacus-develop - Commit: unknown - - Tue Jun 30 13:36:18 2026 - MAKE THE DIR : OUT.CaOMgO/ - RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz (x2) - WARNING: some of potential function is set to zero cause of less than 1e-30. - WARNING: some of potential function is set to zero cause of less than 1e-30. - WARNING: some of potential function is set to zero cause of less than 1e-30. - -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - Warning: the number of valence electrons in pseudopotential > 2 for Ca: [Ar] 4s2 - Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. - If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - - UNIFORM GRID DIM : 64 * 64 * 64 - UNIFORM GRID DIM(BIG): 16 * 16 * 16 - DONE(0.216197 SEC) : SYMMETRY - DONE(0.216295 SEC) : SETUP UNITCELL - DONE(0.354797 SEC) : INIT K-POINTS - ---------------------------------------------------------------- - Cell relaxation calculations - ---------------------------------------------------------------- - SPIN KPOINTS PROCESSES THREADS/PROC THREADS/TOTAL - 1 10 24 1 24 - ---------------------------------------------------------------- - Use Systematically Improvable Atomic bases - ---------------------------------------------------------------- - TOTAL NBASE 74 - ELEMENT ORBITALS NBASE NATOM - Ca 4s2p1d-10au 15 2 - Mg 2s1p-9au 5 1 - O 2s2p1d-6au 13 3 - ---------------------------------------------------------------- - Initial plane wave basis and FFT box - ---------------------------------------------------------------- - DONE(0.360713 SEC) : INIT PLANEWAVE - START CHARGE : ATOMIC - DONE(0.99998 SEC) : CHARGE - DONE(1.03372 SEC) : POTENTIALS - - ================================================================ - RELAX STEP: 1 (CELL_CHANGE# 1 IONS_CHANGE# 1) - ================================================================ - DONE(1.24725 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.48168771e+03 0.00000000e+00 1.4037e-01 1.90 - GE2 -3.48546869e+03 -3.78098169e+00 1.3001e-01 1.79 - GE3 -3.48947909e+03 -4.01040363e+00 1.7161e-02 1.74 - GE4 -3.48946675e+03 1.23430550e-02 7.2078e-03 1.83 - GE5 -3.48947601e+03 -9.25679322e-03 1.3024e-03 1.73 - GE6 -3.48947629e+03 -2.77172332e-04 5.2983e-04 1.72 - GE7 -3.48947632e+03 -3.71033979e-05 1.5410e-04 1.85 - GE8 -3.48947633e+03 -5.24572997e-06 3.6575e-05 1.74 - GE9 -3.48947633e+03 -5.18878030e-08 1.0649e-05 1.76 - GE10 -3.48947633e+03 -1.79520306e-08 7.7966e-07 1.86 - GE11 -3.48947633e+03 -7.96596222e-11 5.4946e-08 1.75 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 783.5865363173 -0.0000000000 -9.6979856947 - -0.0000000000 793.9807920361 0.0000000000 - -9.6979856947 -0.0000000000 783.5865363173 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 787.051288 kbar - ETOT DIFF (eV) : 0.000000 - LARGEST GRAD (eV/Angstrom) : 2.114580 - DONE(23.220472 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 2 (CELL_CHANGE# 2 IONS_CHANGE# 1) - ================================================================ - DONE(23.313518 SEC) : LOCAL POTENTIAL - DONE(23.360675 SEC) : SYMMETRY - DONE(23.361007 SEC) : INIT K-POINTS - DONE(23.682542 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49331982e+03 0.00000000e+00 1.2596e-02 1.30 - GE2 -3.49335563e+03 -3.58043030e-02 2.8578e-03 1.19 - GE3 -3.49335623e+03 -6.05503862e-04 1.3851e-03 1.19 - GE4 -3.49335697e+03 -7.39264119e-04 7.6886e-04 1.31 - GE5 -3.49335714e+03 -1.71311608e-04 1.3705e-04 1.22 - GE6 -3.49335715e+03 -4.34416016e-06 6.2488e-05 1.20 - GE7 -3.49335715e+03 -1.42237979e-06 1.0193e-05 1.20 - GE8 -3.49335715e+03 -6.99612565e-09 1.9813e-06 1.46 - GE9 -3.49335715e+03 -6.34183400e-11 2.4200e-07 1.20 - GE10 -3.49335715e+03 -3.86697195e-12 2.1590e-08 1.22 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 103.2345938829 0.0000000000 1.7881560937 - 0.0000000000 122.4118824660 0.0000000000 - 1.7881560937 0.0000000000 103.2345938829 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 109.627023 kbar - ETOT DIFF (eV) : -3.880821 - LARGEST GRAD (eV/Angstrom) : 0.581304 - DONE(38.687452 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 3 (CELL_CHANGE# 3 IONS_CHANGE# 1) - ================================================================ - DONE(38.780723 SEC) : LOCAL POTENTIAL - DONE(38.827907 SEC) : SYMMETRY - DONE(38.828252 SEC) : INIT K-POINTS - DONE(39.141942 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49351353e+03 0.00000000e+00 1.0293e-02 1.19 - GE2 -3.49353586e+03 -2.23309699e-02 2.4382e-03 1.07 - GE3 -3.49353630e+03 -4.41305906e-04 1.3723e-03 1.12 - GE4 -3.49353713e+03 -8.21865092e-04 5.5195e-04 1.26 - GE5 -3.49353721e+03 -8.23617153e-05 8.1390e-05 1.12 - GE6 -3.49353721e+03 -5.69753460e-07 1.2655e-05 1.10 - GE7 -3.49353721e+03 -5.46789834e-09 3.6943e-06 1.09 - GE8 -3.49353721e+03 -1.74323096e-09 2.6135e-06 1.16 - GE9 -3.49353721e+03 -1.27996772e-09 2.2200e-07 1.12 - GE10 -3.49353721e+03 -3.86697195e-12 2.0361e-08 1.12 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 26.0481690174 -0.0000000000 2.5641338442 - -0.0000000000 44.0715136824 -0.0000000000 - 2.5641338442 -0.0000000000 26.0481690174 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 32.055951 kbar - ETOT DIFF (eV) : -0.180061 - LARGEST GRAD (eV/Angstrom) : 0.388090 - DONE(52.816254 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 4 (CELL_CHANGE# 4 IONS_CHANGE# 1) - ================================================================ - DONE(52.909665 SEC) : LOCAL POTENTIAL - DONE(52.956947 SEC) : SYMMETRY - DONE(52.957325 SEC) : INIT K-POINTS - DONE(53.325112 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49341481e+03 0.00000000e+00 3.2981e-03 1.06 - GE2 -3.49341718e+03 -2.36370415e-03 2.8038e-03 0.92 - GE3 -3.49341853e+03 -1.35489452e-03 5.1237e-04 0.93 - GE4 -3.49341854e+03 -1.22958300e-05 1.0921e-04 0.93 - GE5 -3.49341854e+03 -1.62969047e-06 2.6893e-05 0.95 - GE6 -3.49341854e+03 -1.49710592e-07 1.9064e-05 1.02 - GE7 -3.49341854e+03 -9.32945653e-08 3.3345e-06 0.93 - GE8 -3.49341854e+03 -1.07347141e-09 5.9987e-07 0.94 - GE9 -3.49341854e+03 -7.73394390e-12 6.9168e-08 0.96 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -81.8152209755 0.0000000000 3.5302201374 - 0.0000000000 -66.7480449051 -0.0000000000 - 3.5302201374 0.0000000000 -81.8152209755 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -76.792829 kbar - ETOT DIFF (eV) : 0.118665 - LARGEST GRAD (eV/Angstrom) : 0.131619 - DONE(64.250764 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 5 (CELL_CHANGE# 5 IONS_CHANGE# 1) - ================================================================ - DONE(64.343287 SEC) : LOCAL POTENTIAL - DONE(64.390414 SEC) : SYMMETRY - DONE(64.390758 SEC) : INIT K-POINTS - DONE(64.700568 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49352946e+03 0.00000000e+00 9.9646e-03 1.13 - GE2 -3.49355245e+03 -2.29918854e-02 7.1672e-03 1.03 - GE3 -3.49356273e+03 -1.02791622e-02 1.3433e-03 1.03 - GE4 -3.49356274e+03 -1.03135839e-05 3.9598e-04 1.11 - GE5 -3.49356276e+03 -2.51036859e-05 7.2199e-05 1.04 - GE6 -3.49356276e+03 -4.32683999e-07 3.8293e-05 1.04 - GE7 -3.49356276e+03 -4.52494496e-07 1.1601e-05 1.03 - GE8 -3.49356276e+03 -2.47973443e-08 1.6429e-06 1.03 - GE9 -3.49356276e+03 -4.40834802e-11 2.3617e-07 1.15 - GE10 -3.49356276e+03 -3.09357756e-12 1.8571e-08 1.06 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -13.2102108744 0.0000000000 2.9634168892 - 0.0000000000 4.0023798448 -0.0000000000 - 2.9634168892 -0.0000000000 -13.2102108744 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -7.472681 kbar - ETOT DIFF (eV) : -0.144218 - LARGEST GRAD (eV/Angstrom) : 0.283465 - DONE(77.641030 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 6 (CELL_CHANGE# 6 IONS_CHANGE# 1) - ================================================================ - DONE(77.734207 SEC) : LOCAL POTENTIAL - DONE(77.781462 SEC) : SYMMETRY - DONE(77.781793 SEC) : INIT K-POINTS - DONE(78.090713 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49356346e+03 0.00000000e+00 4.8587e-03 1.23 - GE2 -3.49356894e+03 -5.48475685e-03 3.2842e-03 1.07 - GE3 -3.49357131e+03 -2.36152972e-03 6.4036e-04 1.03 - GE4 -3.49357131e+03 -2.42222096e-06 2.1158e-04 1.04 - GE5 -3.49357131e+03 -6.60852513e-06 5.4704e-05 1.04 - GE6 -3.49357131e+03 -9.06931759e-07 3.1653e-05 1.18 - GE7 -3.49357132e+03 -2.51180710e-07 4.5951e-06 1.04 - GE8 -3.49357132e+03 -1.90719057e-09 7.8286e-07 1.03 - GE9 -3.49357132e+03 -1.08275215e-11 1.0570e-07 1.04 - GE10 -3.49357132e+03 3.09357756e-12 7.8770e-09 1.12 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -10.7685532998 0.0000000000 2.6268115107 - 0.0000000000 2.7423823359 0.0000000000 - 2.6268115107 0.0000000000 -10.7685532998 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -6.264908 kbar - ETOT DIFF (eV) : -0.008553 - LARGEST GRAD (eV/Angstrom) : 0.235610 - DONE(91.242000 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 7 (CELL_CHANGE# 7 IONS_CHANGE# 1) - ================================================================ - DONE(91.334391 SEC) : LOCAL POTENTIAL - DONE(91.381702 SEC) : SYMMETRY - DONE(91.382070 SEC) : INIT K-POINTS - DONE(91.699892 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49358527e+03 0.00000000e+00 2.0608e-03 1.14 - GE2 -3.49358619e+03 -9.25013110e-04 8.1363e-04 1.04 - GE3 -3.49358636e+03 -1.68349987e-04 4.2227e-04 1.15 - GE4 -3.49358641e+03 -5.02941558e-05 8.4423e-05 1.04 - GE5 -3.49358641e+03 -1.67500829e-06 4.8254e-05 1.04 - GE6 -3.49358641e+03 -7.97327853e-07 1.3919e-05 1.04 - GE7 -3.49358641e+03 -3.58924603e-08 2.2863e-06 1.14 - GE8 -3.49358641e+03 -3.30239405e-10 3.0543e-07 1.09 - GE9 -3.49358641e+03 -4.64036634e-12 2.6818e-08 1.09 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -2.4603865915 0.0000000000 1.5959266820 - 0.0000000000 -0.8760077927 0.0000000000 - 1.5959266820 0.0000000000 -2.4603865915 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -1.932260 kbar - ETOT DIFF (eV) : -0.015096 - LARGEST GRAD (eV/Angstrom) : 0.084454 - DONE(103.769951 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 8 (CELL_CHANGE# 8 IONS_CHANGE# 1) - ================================================================ - DONE(103.863579 SEC) : LOCAL POTENTIAL - DONE(103.910698 SEC) : SYMMETRY - DONE(103.911039 SEC) : INIT K-POINTS - DONE(104.303897 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49358445e+03 0.00000000e+00 3.0180e-03 1.15 - GE2 -3.49358635e+03 -1.90121831e-03 1.2457e-03 1.05 - GE3 -3.49358679e+03 -4.33983034e-04 6.0660e-04 1.04 - GE4 -3.49358689e+03 -9.95531666e-05 1.2079e-04 1.05 - GE5 -3.49358689e+03 -3.28147914e-06 7.7198e-05 1.18 - GE6 -3.49358689e+03 -2.00867770e-06 1.9399e-05 1.07 - GE7 -3.49358689e+03 -6.58924287e-08 3.2618e-06 1.05 - GE8 -3.49358689e+03 -6.43464133e-10 4.2469e-07 1.05 - GE9 -3.49358689e+03 -1.08275215e-11 3.5893e-08 1.08 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -1.7174274726 0.0000000000 1.0354003486 - 0.0000000000 0.7233886154 -0.0000000000 - 1.0354003486 0.0000000000 -1.7174274726 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.903822 kbar - ETOT DIFF (eV) : -0.000480 - LARGEST GRAD (eV/Angstrom) : 0.074007 - DONE(116.378481 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 9 (CELL_CHANGE# 9 IONS_CHANGE# 1) - ================================================================ - DONE(116.472784 SEC) : LOCAL POTENTIAL - DONE(116.519926 SEC) : SYMMETRY - DONE(116.520258 SEC) : INIT K-POINTS - DONE(116.838344 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49358730e+03 0.00000000e+00 2.5276e-04 1.15 - GE2 -3.49358731e+03 -5.07734809e-06 1.1214e-04 1.05 - GE3 -3.49358731e+03 -5.37966641e-06 5.1938e-05 1.18 - GE4 -3.49358732e+03 -6.32212791e-07 6.1310e-06 1.06 - GE5 -3.49358732e+03 -6.49264591e-09 3.7289e-06 1.06 - GE6 -3.49358732e+03 -3.96132607e-09 1.2950e-06 1.06 - GE7 -3.49358732e+03 -2.85382530e-10 1.9735e-07 1.15 - GE8 -3.49358732e+03 -2.32018317e-12 4.6221e-08 1.09 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -0.1145737901 0.0000000000 -0.1710508393 - 0.0000000000 4.1651643225 -0.0000000000 - -0.1710508393 -0.0000000000 -0.1145737901 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 1.312006 kbar - ETOT DIFF (eV) : -0.000424 - LARGEST GRAD (eV/Angstrom) : 0.051602 - DONE(127.937932 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 10 (CELL_CHANGE# 10 IONS_CHANGE# 1) - ================================================================ - DONE(128.031721 SEC) : LOCAL POTENTIAL - DONE(128.078971 SEC) : SYMMETRY - DONE(128.079304 SEC) : INIT K-POINTS - DONE(128.396789 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49358780e+03 0.00000000e+00 3.8876e-04 1.24 - GE2 -3.49358780e+03 7.77153087e-08 2.3724e-04 1.06 - GE3 -3.49358783e+03 -3.10578350e-05 7.9734e-05 1.03 - GE4 -3.49358783e+03 -9.42177662e-07 1.6199e-05 1.05 - GE5 -3.49358783e+03 -6.36604124e-08 8.2295e-06 1.05 - GE6 -3.49358783e+03 -1.50672695e-08 1.8476e-06 1.15 - GE7 -3.49358783e+03 -2.98530235e-10 1.7443e-07 1.08 - GE8 -3.49358783e+03 0.00000000e+00 1.0688e-08 1.06 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -0.5144182987 -0.0000000000 -0.0085823318 - -0.0000000000 2.2318727587 0.0000000000 - -0.0085823318 0.0000000000 -0.5144182987 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.401012 kbar - ETOT DIFF (eV) : -0.000519 - LARGEST GRAD (eV/Angstrom) : 0.035054 - DONE(139.412656 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 11 (CELL_CHANGE# 11 IONS_CHANGE# 1) - ================================================================ - DONE(139.509032 SEC) : LOCAL POTENTIAL - DONE(139.556958 SEC) : SYMMETRY - DONE(139.557356 SEC) : INIT K-POINTS - DONE(139.952843 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49358815e+03 0.00000000e+00 6.2349e-05 1.14 - GE2 -3.49358815e+03 -7.94485629e-07 2.7432e-05 1.04 - GE3 -3.49358815e+03 -2.50326882e-07 1.1730e-05 1.04 - GE4 -3.49358815e+03 -3.43858880e-08 2.6757e-06 1.06 - GE5 -3.49358815e+03 -1.61794106e-09 1.8882e-06 1.19 - GE6 -3.49358815e+03 -1.14153012e-09 3.6210e-07 1.05 - GE7 -3.49358815e+03 -1.93348598e-11 6.3493e-08 1.05 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -0.9686106705 -0.0000000000 0.1840294690 - -0.0000000000 -0.0287870045 0.0000000000 - 0.1840294690 -0.0000000000 -0.9686106705 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.655336 kbar - ETOT DIFF (eV) : -0.000314 - LARGEST GRAD (eV/Angstrom) : 0.015454 - DONE(149.845745 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 12 (CELL_CHANGE# 12 IONS_CHANGE# 1) - ================================================================ - DONE(149.939389 SEC) : LOCAL POTENTIAL - DONE(149.986432 SEC) : SYMMETRY - DONE(149.986770 SEC) : INIT K-POINTS - DONE(150.365908 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49358815e+03 0.00000000e+00 3.4808e-04 1.16 - GE2 -3.49358818e+03 -2.58445304e-05 1.6791e-04 1.06 - GE3 -3.49358819e+03 -8.89743378e-06 6.2177e-05 1.05 - GE4 -3.49358819e+03 -7.75737775e-07 1.4396e-05 1.04 - GE5 -3.49358819e+03 -4.48460471e-08 1.0222e-05 1.19 - GE6 -3.49358819e+03 -3.42551843e-08 2.0503e-06 1.04 - GE7 -3.49358819e+03 -6.05567808e-10 3.4086e-07 1.05 - GE8 -3.49358819e+03 -5.41376073e-12 3.8069e-08 1.06 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -0.0643603133 0.0000000000 0.1309220925 - 0.0000000000 0.5733481121 0.0000000000 - 0.1309220925 0.0000000000 -0.0643603133 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.148209 kbar - ETOT DIFF (eV) : -0.000037 - LARGEST GRAD (eV/Angstrom) : 0.012883 - DONE(161.509995 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 13 (CELL_CHANGE# 13 IONS_CHANGE# 1) - ================================================================ - DONE(161.603891 SEC) : LOCAL POTENTIAL - DONE(161.651059 SEC) : SYMMETRY - DONE(161.651410 SEC) : INIT K-POINTS - DONE(161.973674 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49358819e+03 0.00000000e+00 2.7202e-05 1.15 - GE2 -3.49358819e+03 -1.12723006e-07 8.4749e-06 1.05 - GE3 -3.49358819e+03 -1.55684291e-08 5.5419e-06 1.13 - GE4 -3.49358819e+03 -1.28360267e-08 1.2113e-06 1.07 - GE5 -3.49358819e+03 -3.82056829e-10 3.4085e-07 1.05 - GE6 -3.49358819e+03 -2.70688037e-11 1.8865e-07 1.04 - GE7 -3.49358819e+03 -2.32018317e-12 3.6045e-08 1.06 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 0.4635818109 0.0000000000 0.1000248463 - 0.0000000000 0.9242276362 -0.0000000000 - 0.1000248463 0.0000000000 0.4635818109 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.617130 kbar - ETOT DIFF (eV) : -0.000005 - LARGEST GRAD (eV/Angstrom) : 0.011382 - DONE(171.899888 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 14 (CELL_CHANGE# 14 IONS_CHANGE# 1) - ================================================================ - DONE(171.993138 SEC) : LOCAL POTENTIAL - DONE(172.040314 SEC) : SYMMETRY - DONE(172.040674 SEC) : INIT K-POINTS - DONE(172.358080 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49358822e+03 0.00000000e+00 8.0664e-05 1.16 - GE2 -3.49358822e+03 -1.61772529e-06 4.4545e-05 1.05 - GE3 -3.49358822e+03 -5.24652966e-07 1.1966e-05 1.14 - GE4 -3.49358822e+03 -1.84392691e-08 3.5796e-06 1.06 - GE5 -3.49358822e+03 -1.98685019e-09 7.6490e-07 1.05 - GE6 -3.49358822e+03 -1.12142187e-10 4.6510e-07 1.07 - GE7 -3.49358822e+03 -6.26449456e-11 8.7701e-08 1.07 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 0.1075210194 0.0000000000 0.0468824422 - 0.0000000000 0.2774524362 -0.0000000000 - 0.0468824422 -0.0000000000 0.1075210194 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.164165 kbar - ETOT DIFF (eV) : -0.000030 - LARGEST GRAD (eV/Angstrom) : 0.005472 - - ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Geometry relaxation thresholds are reached within 13 steps. - ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - - TIME STATISTICS ------------------------------------------------------------------ - CLASS_NAME NAME TIME/s CALLS AVG/s PER/% ------------------------------------------------------------------ - total 182.32 145 1.26 100.00 - Driver atomic_world 182.32 1 182.32 100.00 - Charge atomic_rho 2.67 28 0.10 1.46 - Relax_Driver relax_driver 181.28 1 181.28 99.43 - ESolver_KS runner 149.93 14 10.71 82.24 - ESolver_KS_LCAO before_scf 6.42 14 0.46 3.52 - Potential cal_veff 2.10 137 0.02 1.15 - XC_Functional v_xc 2.16 165 0.01 1.18 - HSolverLCAO solve 137.86 123 1.12 75.62 - HamiltLCAO updateHk 69.56 1230 0.06 38.16 - OperatorLCAO init 69.56 6150 0.01 38.15 - Veff contributeHR 68.05 123 0.55 37.32 - Gint cal_gint_vl 68.05 123 0.55 37.32 - Gint hr_gint_to_hR 10.51 123 0.09 5.77 - HSolverLCAO hamiltSolvePsiK 12.16 1230 0.01 6.67 - DiagoElpa elpa_solve 10.08 1230 0.01 5.53 - LCAO_domain dm2rho 55.08 123 0.45 30.21 - Gint cal_gint_rho 49.22 123 0.40 27.00 - Gint dm_2d_to_gint 1.95 137 0.01 1.07 - ESolver_KS_LCAO cal_force 31.32 14 2.24 17.18 - Force_Stress_LCAO getForceStress 31.32 14 2.24 17.18 - Stress stress_loc 5.25 14 0.38 2.88 - Stress stress_cc 7.05 14 0.50 3.87 - Gint cal_gint_fvl 11.86 14 0.85 6.50 ------------------------------------------------------------------ - - - START Time : Tue Jun 30 13:36:18 2026 - FINISH Time : Tue Jun 30 13:39:20 2026 - TOTAL Time : 182 - SEE INFORMATION IN : OUT.CaOMgO/ diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/6/str.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/6/str.out deleted file mode 100644 index d2534a4169f..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/6/str.out +++ /dev/null @@ -1,12 +0,0 @@ -4.194000 0.000000 0.000000 -0.000000 4.194000 0.000000 -0.000000 0.000000 4.194000 --0.500000 0.500000 -1.000000 --1.000000 -0.500000 -0.500000 -0.500000 0.500000 1.000000 --1.000000 0.500000 -0.500000 Mg --0.500000 0.500000 -0.500000 O --0.500000 0.500000 -0.000000 Ca --1.000000 -0.000000 -0.500000 O -0.000000 0.500000 0.500000 Ca --0.500000 0.000000 0.000000 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/6/str_relax.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/6/str_relax.out deleted file mode 100644 index a28ee7b63ff..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/6/str_relax.out +++ /dev/null @@ -1,12 +0,0 @@ --2.32974791 2.35484336 -4.64799934 --4.64799934 -2.35484336 -2.32974791 -2.32974791 2.35484336 4.64799934 -1 0 0 -0 1 0 -0 0 1 -0.6655779721 0.6655779721 0 Ca -0.3344220279 0.3344220279 0 Ca -0 0 0 Mg -0.8464498726 0.3464498726 0.5 O -0.5 0 0.5 O -0.1535501274 0.6535501274 0.5 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/7/INPUT b/interfaces/ATAT_interface/examples/CaO-MgO_maps/7/INPUT deleted file mode 100644 index d97a6af3930..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/7/INPUT +++ /dev/null @@ -1,9 +0,0 @@ -INPUT_PARAMETERS -suffix CaOMgO -calculation cell-relax -ecutwfc 100 -basis_type lcao -kspacing 0.5 -scf_nmax 100 -pseudo_dir ../../../../../tests/PP_ORB/PP -orbital_dir ../../../../../tests/PP_ORB/ORB diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/7/KPT b/interfaces/ATAT_interface/examples/CaO-MgO_maps/7/KPT deleted file mode 100644 index ec8b92e8b76..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/7/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -2 3 3 0 0 0 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/7/STRU b/interfaces/ATAT_interface/examples/CaO-MgO_maps/7/STRU deleted file mode 100644 index 666df3d0ad0..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/7/STRU +++ /dev/null @@ -1,38 +0,0 @@ -ATOMIC_SPECIES -Ca 40.078 Ca.upf -Mg 24.305 Mg.PD04.PBE.UPF -O 15.999 O.upf - -NUMERICAL_ORBITAL -Ca_gga_10au_100Ry_4s2p1d.orb -Mg_gga_9au_100Ry_2s1p.orb -O_gga_6au_100Ry_2s2p1d.orb - -LATTICE_CONSTANT -1.889726 - -LATTICE_VECTORS --2.097000000 2.097000000 -4.194000000 --4.194000000 -2.097000000 -2.097000000 -2.097000000 2.097000000 4.194000000 - -ATOMIC_POSITIONS -Direct - -Ca -0.0 -1 -0.333333333 0.333333333 1.000000000 1 1 1 - -Mg -0.0 -2 -1.000000000 1.000000000 1.000000000 1 1 1 -0.666666667 0.666666667 1.000000000 1 1 1 - -O -0.0 -3 -0.833333333 0.333333333 0.500000000 1 1 1 -0.500000000 1.000000000 0.500000000 1 1 1 -0.166666667 0.666666667 0.500000000 1 1 1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/7/energy b/interfaces/ATAT_interface/examples/CaO-MgO_maps/7/energy deleted file mode 100644 index c48632bf156..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/7/energy +++ /dev/null @@ -1 +0,0 @@ --2466.7818285240700789 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/7/log.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/7/log.out deleted file mode 100644 index c176e1a4942..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/7/log.out +++ /dev/null @@ -1,349 +0,0 @@ - - ABACUS v3.11.0-beta.4 - - Atomic-orbital Based Ab-initio Computation at UStc - - Website: http://abacus.ustc.edu.cn/ - Documentation: https://abacus.deepmodeling.com/ - Repository: https://github.com/abacusmodeling/abacus-develop - https://github.com/deepmodeling/abacus-develop - Commit: unknown - - Tue Jun 30 13:40:00 2026 - MAKE THE DIR : OUT.CaOMgO/ - RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz (x2) - WARNING: some of potential function is set to zero cause of less than 1e-30. - WARNING: some of potential function is set to zero cause of less than 1e-30. - WARNING: some of potential function is set to zero cause of less than 1e-30. - -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - Warning: the number of valence electrons in pseudopotential > 2 for Ca: [Ar] 4s2 - Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. - If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - - UNIFORM GRID DIM : 64 * 64 * 64 - UNIFORM GRID DIM(BIG): 16 * 16 * 16 - DONE(0.222661 SEC) : SYMMETRY - DONE(0.22276 SEC) : SETUP UNITCELL - DONE(0.36578 SEC) : INIT K-POINTS - ---------------------------------------------------------------- - Cell relaxation calculations - ---------------------------------------------------------------- - SPIN KPOINTS PROCESSES THREADS/PROC THREADS/TOTAL - 1 10 24 1 24 - ---------------------------------------------------------------- - Use Systematically Improvable Atomic bases - ---------------------------------------------------------------- - TOTAL NBASE 64 - ELEMENT ORBITALS NBASE NATOM - Ca 4s2p1d-10au 15 1 - Mg 2s1p-9au 5 2 - O 2s2p1d-6au 13 3 - ---------------------------------------------------------------- - Initial plane wave basis and FFT box - ---------------------------------------------------------------- - DONE(0.37986 SEC) : INIT PLANEWAVE - START CHARGE : ATOMIC - DONE(1.02332 SEC) : CHARGE - DONE(1.05669 SEC) : POTENTIALS - - ================================================================ - RELAX STEP: 1 (CELL_CHANGE# 1 IONS_CHANGE# 1) - ================================================================ - DONE(1.27134 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.45799168e+03 0.00000000e+00 1.7461e-01 1.36 - GE2 -2.46235655e+03 -4.36486213e+00 1.4108e-01 1.26 - GE3 -2.46506121e+03 -2.70466674e+00 2.2039e-02 1.29 - GE4 -2.46504949e+03 1.17210233e-02 6.1052e-03 1.30 - GE5 -2.46505485e+03 -5.35600375e-03 1.2029e-03 1.38 - GE6 -2.46505512e+03 -2.73779870e-04 3.9680e-04 1.27 - GE7 -2.46505514e+03 -1.83860557e-05 5.6192e-05 1.28 - GE8 -2.46505514e+03 1.52579112e-07 2.2124e-05 1.28 - GE9 -2.46505514e+03 -6.22497411e-08 8.1300e-07 1.36 - GE10 -2.46505514e+03 -2.70688037e-11 1.3372e-07 1.29 - GE11 -2.46505514e+03 3.86697195e-13 7.4603e-09 1.28 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 431.6240685765 -0.0000000000 -9.6362837236 - -0.0000000000 442.0219078998 0.0000000000 - -9.6362837236 -0.0000000000 431.6240685765 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 435.090015 kbar - ETOT DIFF (eV) : 0.000000 - LARGEST GRAD (eV/Angstrom) : 2.211694 - DONE(17.305864 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 2 (CELL_CHANGE# 2 IONS_CHANGE# 1) - ================================================================ - DONE(17.397895 SEC) : LOCAL POTENTIAL - DONE(17.444948 SEC) : SYMMETRY - DONE(17.445313 SEC) : INIT K-POINTS - DONE(17.788478 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.46595220e+03 0.00000000e+00 3.1797e-02 0.85 - GE2 -2.46608993e+03 -1.37732787e-01 1.7107e-02 0.73 - GE3 -2.46615177e+03 -6.18392539e-02 4.7182e-03 0.73 - GE4 -2.46615405e+03 -2.27572859e-03 2.0723e-03 0.73 - GE5 -2.46615460e+03 -5.47522326e-04 1.0282e-03 0.72 - GE6 -2.46615489e+03 -2.94789373e-04 1.6369e-04 0.75 - GE7 -2.46615489e+03 -1.29405045e-06 1.8314e-05 0.74 - GE8 -2.46615489e+03 -8.86619329e-09 2.6682e-06 0.73 - GE9 -2.46615489e+03 -1.75947224e-10 1.7861e-07 0.73 - GE10 -2.46615489e+03 -3.86697195e-13 3.1390e-08 0.74 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -156.8924067659 0.0000000000 6.1143538608 - 0.0000000000 -132.1664519155 -0.0000000000 - 6.1143538608 -0.0000000000 -156.8924067659 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -148.650422 kbar - ETOT DIFF (eV) : -1.099753 - LARGEST GRAD (eV/Angstrom) : 0.340792 - DONE(27.286979 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 3 (CELL_CHANGE# 3 IONS_CHANGE# 1) - ================================================================ - DONE(27.379041 SEC) : LOCAL POTENTIAL - DONE(27.426099 SEC) : SYMMETRY - DONE(27.426434 SEC) : INIT K-POINTS - DONE(27.753553 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.46623292e+03 0.00000000e+00 4.6322e-02 0.99 - GE2 -2.46663904e+03 -4.06120134e-01 2.3484e-02 0.91 - GE3 -2.46674998e+03 -1.10934512e-01 5.8736e-03 0.91 - GE4 -2.46675270e+03 -2.72573653e-03 1.7118e-03 0.91 - GE5 -2.46675304e+03 -3.31878658e-04 9.3427e-04 0.91 - GE6 -2.46675327e+03 -2.37179571e-04 1.2875e-04 0.91 - GE7 -2.46675327e+03 -9.40196612e-07 2.1283e-05 0.92 - GE8 -2.46675327e+03 -2.11144402e-08 4.1416e-06 0.91 - GE9 -2.46675327e+03 -7.50965953e-10 4.2499e-07 0.90 - GE10 -2.46675327e+03 -3.82830223e-11 6.9056e-08 0.90 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -21.0828716796 -0.0000000000 4.7608316732 - 0.0000000000 8.7540726671 0.0000000000 - 4.7608316732 0.0000000000 -21.0828716796 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -11.137224 kbar - ETOT DIFF (eV) : -0.598382 - LARGEST GRAD (eV/Angstrom) : 0.249776 - DONE(39.116923 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 4 (CELL_CHANGE# 4 IONS_CHANGE# 1) - ================================================================ - DONE(39.209228 SEC) : LOCAL POTENTIAL - DONE(39.256665 SEC) : SYMMETRY - DONE(39.257020 SEC) : INIT K-POINTS - DONE(39.590375 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.46672038e+03 0.00000000e+00 1.3265e-02 1.00 - GE2 -2.46674497e+03 -2.45838434e-02 6.6633e-03 0.92 - GE3 -2.46675305e+03 -8.07777940e-03 1.7950e-03 0.92 - GE4 -2.46675326e+03 -2.10786445e-04 3.9764e-04 0.91 - GE5 -2.46675327e+03 -1.41374321e-05 9.7038e-05 0.91 - GE6 -2.46675327e+03 -2.71683627e-06 5.3055e-05 0.91 - GE7 -2.46675327e+03 -3.58773017e-07 4.0161e-06 0.91 - GE8 -2.46675327e+03 -1.29543560e-10 7.7250e-07 0.91 - GE9 -2.46675327e+03 -2.20417401e-11 4.6542e-08 0.92 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -21.0828230856 -0.0000000000 4.7608336727 - 0.0000000000 8.7540986931 -0.0000000000 - 4.7608336727 0.0000000000 -21.0828230856 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -11.137182 kbar - ETOT DIFF (eV) : -0.000000 - LARGEST GRAD (eV/Angstrom) : 0.249784 - DONE(50.107262 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 5 (CELL_CHANGE# 5 IONS_CHANGE# 1) - ================================================================ - DONE(50.199666 SEC) : LOCAL POTENTIAL - DONE(50.246789 SEC) : SYMMETRY - DONE(50.247128 SEC) : INIT K-POINTS - DONE(50.581159 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.46677544e+03 0.00000000e+00 3.1800e-03 1.02 - GE2 -2.46677647e+03 -1.03253362e-03 1.1411e-03 0.92 - GE3 -2.46677684e+03 -3.70392479e-04 6.5654e-04 0.92 - GE4 -2.46677691e+03 -6.13381295e-05 9.9143e-05 0.93 - GE5 -2.46677691e+03 -2.21888204e-06 7.2047e-05 0.93 - GE6 -2.46677691e+03 -1.38041425e-06 1.1007e-05 0.93 - GE7 -2.46677691e+03 -3.57772245e-09 1.0337e-06 1.03 - GE8 -2.46677691e+03 -4.75637550e-11 1.5748e-07 0.94 - GE9 -2.46677691e+03 7.73394390e-13 1.6198e-08 0.94 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -8.4265419993 -0.0000000000 3.1278230030 - -0.0000000000 4.7381680844 0.0000000000 - 3.1278230030 -0.0000000000 -8.4265419993 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -4.038305 kbar - ETOT DIFF (eV) : -0.023635 - LARGEST GRAD (eV/Angstrom) : 0.113505 - DONE(61.283956 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 6 (CELL_CHANGE# 6 IONS_CHANGE# 1) - ================================================================ - DONE(61.376437 SEC) : LOCAL POTENTIAL - DONE(61.423654 SEC) : SYMMETRY - DONE(61.423998 SEC) : INIT K-POINTS - DONE(61.834187 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.46678151e+03 0.00000000e+00 1.0196e-03 1.02 - GE2 -2.46678161e+03 -1.05267470e-04 3.6131e-04 0.95 - GE3 -2.46678165e+03 -3.74248859e-05 2.1146e-04 0.92 - GE4 -2.46678166e+03 -6.30360744e-06 2.9845e-05 0.93 - GE5 -2.46678166e+03 -2.27065499e-07 2.2386e-05 0.93 - GE6 -2.46678166e+03 -1.37939530e-07 3.5391e-06 0.93 - GE7 -2.46678166e+03 -3.61175180e-10 3.2682e-07 0.93 - GE8 -2.46678166e+03 -1.54678878e-12 5.1158e-08 0.94 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 1.4429091971 0.0000000000 1.8346724602 - 0.0000000000 2.2001796777 0.0000000000 - 1.8346724602 0.0000000000 1.4429091971 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 1.695333 kbar - ETOT DIFF (eV) : -0.004749 - LARGEST GRAD (eV/Angstrom) : 0.018844 - DONE(71.543541 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 7 (CELL_CHANGE# 7 IONS_CHANGE# 1) - ================================================================ - DONE(71.636217 SEC) : LOCAL POTENTIAL - DONE(71.683550 SEC) : SYMMETRY - DONE(71.683921 SEC) : INIT K-POINTS - DONE(72.019019 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.46678125e+03 0.00000000e+00 2.0123e-03 1.01 - GE2 -2.46678162e+03 -3.68389666e-04 7.4334e-04 0.92 - GE3 -2.46678179e+03 -1.66566707e-04 4.2275e-04 0.92 - GE4 -2.46678181e+03 -2.19629297e-05 6.3603e-05 0.92 - GE5 -2.46678181e+03 -9.15251936e-07 4.8367e-05 1.02 - GE6 -2.46678181e+03 -5.84832331e-07 7.6822e-06 0.92 - GE7 -2.46678181e+03 -1.60479336e-09 7.3852e-07 0.92 - GE8 -2.46678181e+03 -2.70688037e-11 1.0639e-07 0.92 - GE9 -2.46678181e+03 1.54678878e-12 1.0427e-08 0.93 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -0.7904605601 -0.0000000000 0.0783398823 - -0.0000000000 -0.4025721807 0.0000000000 - 0.0783398823 0.0000000000 -0.7904605601 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.661164 kbar - ETOT DIFF (eV) : -0.000155 - LARGEST GRAD (eV/Angstrom) : 0.007100 - DONE(82.719397 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 8 (CELL_CHANGE# 8 IONS_CHANGE# 1) - ================================================================ - DONE(82.811614 SEC) : LOCAL POTENTIAL - DONE(82.858650 SEC) : SYMMETRY - DONE(82.858989 SEC) : INIT K-POINTS - DONE(83.192206 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.46678180e+03 0.00000000e+00 3.2666e-04 1.00 - GE2 -2.46678181e+03 -1.15408092e-05 1.3247e-04 0.93 - GE3 -2.46678181e+03 -3.24432334e-06 5.2931e-05 0.92 - GE4 -2.46678181e+03 -4.07585804e-07 1.6999e-05 0.93 - GE5 -2.46678181e+03 -2.21283603e-08 6.3369e-06 0.92 - GE6 -2.46678181e+03 -1.50494814e-08 1.9925e-06 0.92 - GE7 -2.46678181e+03 -1.71693555e-10 1.4331e-07 0.92 - GE8 -2.46678181e+03 1.16009159e-12 2.4403e-08 0.93 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -0.6381135491 -0.0000000000 0.1986272130 - -0.0000000000 -0.2252741335 -0.0000000000 - 0.1986272130 -0.0000000000 -0.6381135491 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.500500 kbar - ETOT DIFF (eV) : -0.000001 - LARGEST GRAD (eV/Angstrom) : 0.007902 - DONE(92.885854 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 9 (CELL_CHANGE# 9 IONS_CHANGE# 1) - ================================================================ - DONE(92.979260 SEC) : LOCAL POTENTIAL - DONE(93.026410 SEC) : SYMMETRY - DONE(93.026737 SEC) : INIT K-POINTS - DONE(93.359588 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -2.46678183e+03 0.00000000e+00 6.3559e-05 0.99 - GE2 -2.46678183e+03 -5.94914300e-08 2.8465e-05 0.92 - GE3 -2.46678183e+03 -6.14430907e-08 1.1596e-05 0.92 - GE4 -2.46678183e+03 -4.60204465e-08 3.1655e-06 0.93 - GE5 -2.46678183e+03 -3.16705003e-10 1.2679e-06 0.92 - GE6 -2.46678183e+03 -2.55220149e-10 1.9145e-07 0.93 - GE7 -2.46678183e+03 -3.86697195e-12 2.9007e-08 0.93 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -0.0715359695 0.0000000000 -0.1332858581 - 0.0000000000 0.1618216641 0.0000000000 - -0.1332858581 0.0000000000 -0.0715359695 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.006250 kbar - ETOT DIFF (eV) : -0.000015 - LARGEST GRAD (eV/Angstrom) : 0.002811 - - ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Geometry relaxation thresholds are reached within 8 steps. - ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - - TIME STATISTICS ------------------------------------------------------------------ - CLASS_NAME NAME TIME/s CALLS AVG/s PER/% ------------------------------------------------------------------ - total 102.31 95 1.08 100.00 - Driver atomic_world 102.31 1 102.31 100.00 - Charge atomic_rho 1.65 18 0.09 1.61 - Relax_Driver relax_driver 101.25 1 101.25 98.97 - ESolver_KS runner 82.92 9 9.21 81.05 - ESolver_KS_LCAO before_scf 4.08 9 0.45 3.98 - Potential cal_veff 1.23 90 0.01 1.20 - PotXC cal_veff 1.09 90 0.01 1.07 - XC_Functional v_xc 1.31 108 0.01 1.28 - Symmetry_rho begin 1.08 90 0.01 1.05 - HSolverLCAO solve 75.35 81 0.93 73.65 - HamiltLCAO updateHk 38.48 810 0.05 37.61 - OperatorLCAO init 38.47 4050 0.01 37.60 - Veff contributeHR 37.71 81 0.47 36.86 - Gint cal_gint_vl 37.71 81 0.47 36.86 - Gint hr_gint_to_hR 6.84 81 0.08 6.69 - HSolverLCAO hamiltSolvePsiK 6.19 810 0.01 6.05 - DiagoElpa elpa_solve 5.25 810 0.01 5.13 - LCAO_domain dm2rho 30.17 81 0.37 29.49 - Gint cal_gint_rho 26.86 81 0.33 26.25 - ESolver_KS_LCAO cal_force 18.32 9 2.04 17.90 - Force_Stress_LCAO getForceStress 18.31 9 2.03 17.90 - Forces cal_force_cc 1.08 9 0.12 1.06 - Forces cal_force_scc 1.08 9 0.12 1.05 - Stress stress_loc 3.24 9 0.36 3.17 - Stress stress_cc 4.38 9 0.49 4.28 - Gint cal_gint_fvl 6.46 9 0.72 6.31 ------------------------------------------------------------------ - - - START Time : Tue Jun 30 13:40:00 2026 - FINISH Time : Tue Jun 30 13:41:43 2026 - TOTAL Time : 103 - SEE INFORMATION IN : OUT.CaOMgO/ diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/7/str.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/7/str.out deleted file mode 100644 index 3d2ec0428a5..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/7/str.out +++ /dev/null @@ -1,12 +0,0 @@ -4.194000 0.000000 0.000000 -0.000000 4.194000 0.000000 -0.000000 0.000000 4.194000 --0.500000 0.500000 -1.000000 --1.000000 -0.500000 -0.500000 -0.500000 0.500000 1.000000 --1.000000 0.500000 -0.500000 Mg --0.500000 0.500000 -0.500000 O --0.500000 0.500000 -0.000000 Mg --1.000000 -0.000000 -0.500000 O -0.000000 0.500000 0.500000 Ca --0.500000 0.000000 0.000000 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/7/str_relax.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/7/str_relax.out deleted file mode 100644 index 75c1638bb09..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/7/str_relax.out +++ /dev/null @@ -1,12 +0,0 @@ --2.23650764 2.27019749 -4.46070732 --4.46070732 -2.27019749 -2.23650764 -2.23650764 2.27019749 4.46070732 -1 0 0 -0 1 0 -0 0 1 -0.333333333 0.333333333 0 Ca -0.0029068872 0.0029068872 0 Mg -0.6637597798 0.6637597798 0 Mg -0.833333333 0.333333333 0.5 O -0.514306529 0.014306529 0.5 O -0.152360138 0.652360138 0.5 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/abacus.wrap b/interfaces/ATAT_interface/examples/CaO-MgO_maps/abacus.wrap deleted file mode 100644 index 525a9094bb6..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/abacus.wrap +++ /dev/null @@ -1,11 +0,0 @@ -# ========== ABACUS INPUT 参数 ========== -INPUT_PARAMETERS -suffix CaOMgO -calculation cell-relax -ecutwfc 100 -basis_type lcao -kspacing 0.5 -scf_nmax 100 -# ... 其他参数 ... -pseudo_dir ../../../../../tests/PP_ORB/PP -orbital_dir ../../../../../tests/PP_ORB/ORB \ No newline at end of file diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/clusinfo.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/clusinfo.out deleted file mode 100644 index 19bafb8afdd..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/clusinfo.out +++ /dev/null @@ -1,3 +0,0 @@ -2 2.965606 6 -0.009625 -2 4.194000 3 0.014247 -2 5.136580 12 -0.009874 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/clusters.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/clusters.out deleted file mode 100644 index ae348b5b611..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/clusters.out +++ /dev/null @@ -1,27 +0,0 @@ -1 -0.000000 -0 - -1 -0.000000 -1 -1.000000 1.000000 1.000000 - -6 -2.965606 -2 -1.000000 1.000000 1.000000 -0.500000 1.000000 1.500000 - -3 -4.194000 -2 -1.000000 1.000000 1.000000 -0.000000 1.000000 1.000000 - -12 -5.136580 -2 -1.000000 1.000000 1.000000 -0.500000 2.000000 0.500000 - diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/eci.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/eci.out deleted file mode 100644 index aca0683204f..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/eci.out +++ /dev/null @@ -1,5 +0,0 @@ -0.131877 -0.001311 --0.009625 -0.014247 --0.009874 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/error.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/error.out deleted file mode 100644 index e69de29bb2d..00000000000 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/fit.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/fit.out deleted file mode 100644 index 9733918ea2c..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/fit.out +++ /dev/null @@ -1,7 +0,0 @@ -0.000000 0.000000 -0.002924 0.002924 1.000000 0 -1.000000 -0.000000 -0.000303 0.000303 1.000000 1 -0.500000 0.097742 0.089137 0.008605 1.000000 2 -0.500000 0.236588 0.233361 0.003227 1.000000 3 -0.333333 0.089340 0.097945 -0.008605 1.000000 4 -0.333333 0.100254 0.103111 -0.002857 1.000000 6 -0.666667 0.100389 0.103985 -0.003597 1.000000 7 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/gs.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/gs.out deleted file mode 100644 index df6e3d97d5b..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/gs.out +++ /dev/null @@ -1,2 +0,0 @@ -0.000000 0.000000 -0.002924 0 -1.000000 -0.000000 -0.000303 1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/gs_str.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/gs_str.out deleted file mode 100644 index 48d5f0ea430..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/gs_str.out +++ /dev/null @@ -1,20 +0,0 @@ -4.194000 0.000000 0.000000 -0.000000 4.194000 0.000000 -0.000000 0.000000 4.194000 -0.500000 -0.000000 0.500000 -0.500000 0.500000 0.000000 -0.000000 0.500000 0.500000 -1.000000 1.000000 1.000000 Ca -0.500000 0.500000 0.500000 O -end - -4.194000 0.000000 0.000000 -0.000000 4.194000 0.000000 -0.000000 0.000000 4.194000 -0.500000 -0.000000 0.500000 -0.500000 0.500000 0.000000 -0.000000 0.500000 0.500000 -1.000000 1.000000 1.000000 Mg -0.500000 0.500000 0.500000 O -end - diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/mapsrep.gnu b/interfaces/ATAT_interface/examples/CaO-MgO_maps/mapsrep.gnu deleted file mode 100644 index cb18ed9086e..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/mapsrep.gnu +++ /dev/null @@ -1,42 +0,0 @@ -set terminal pngcairo enhanced size 1200,900 font "Arial,12" -set output 'mapsrep.png' - -set xlabel "concentration" -set ylabel "energy" -set title "Fitted Energies" -plot [0:1] \ -'predstr.out' u 1:3 t "predicted" w p pt 2, \ -'fit.out' u 1:3 t "known str" w p pt 1, \ -'gs.out' u 1:3 t "known gs" w linesp lt 3 -pause -1 -set title "Calculated Energies" -plot [0:1] \ -'fit.out' u 1:2 t "known str" w p pt 5, \ -'gs.out' u 1:2 t "known gs" w linesp lt 6 -pause -1 -set title "Calculated and Fitted Energies" -plot [0:1] \ -'fit.out' u 1:2 t "calculated" w p pt 5, \ -'fit.out' u 1:3 t "fitted" w p pt 1 -pause -1 -set xlabel "diameter" -set ylabel "energy" -set title "ECI vs cluster diameter" -set nokey -set xzeroaxis -set xtics ("pair" 0,"5" 5,"10" 10,"15" 15, "trip" 20,"5" 25,"10" 30,"15" 35, "quad" 40,"5" 45,"10" 50,"15" 55) -plot [-5:60] 'clusinfo.out' u (($1-2)*20.+$2):($4) -pause -1 -set 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a/interfaces/ATAT_interface/examples/CaO-MgO_maps/newgs.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/newgs.out deleted file mode 100644 index e69de29bb2d..00000000000 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/predstr.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/predstr.out deleted file mode 100644 index b2ca13e9f35..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/predstr.out +++ /dev/null @@ -1,23 +0,0 @@ -0.666667 0.000000 0.098819 ? u -0.333333 0.000000 0.188263 ? u -0.666667 0.000000 0.189137 ? u -0.250000 0.000000 0.072727 ? u -0.500000 0.000000 0.103004 ? u -0.750000 0.000000 0.074038 ? u -0.250000 0.000000 0.091977 ? u -0.500000 0.000000 0.141502 ? u -0.750000 0.000000 0.093287 ? u -0.250000 0.000000 0.101850 ? u -0.750000 0.000000 0.103161 ? u -0.250000 0.000000 0.120221 ? u -0.500000 0.000000 0.125879 ? u -0.750000 0.000000 0.121532 ? u -0.250000 0.000000 0.116097 ? u -0.500000 0.000000 0.117631 ? u -0.750000 0.000000 0.117408 ? u -0.250000 0.000000 0.140466 ? u -0.500000 0.000000 0.166369 ? u -0.750000 0.000000 0.141777 ? u -0.250000 0.000000 0.173962 ? u -0.750000 0.000000 0.175273 ? u -0.200000 0.000000 0.057597 ? u diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/ref_energy.out b/interfaces/ATAT_interface/examples/CaO-MgO_maps/ref_energy.out deleted file mode 100644 index 93156c2d6cc..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_maps/ref_energy.out +++ /dev/null @@ -1,2 +0,0 @@ --1506.9 --480.092 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/0/INPUT b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/0/INPUT deleted file mode 100644 index d97a6af3930..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/0/INPUT +++ /dev/null @@ -1,9 +0,0 @@ -INPUT_PARAMETERS -suffix CaOMgO -calculation cell-relax -ecutwfc 100 -basis_type lcao -kspacing 0.5 -scf_nmax 100 -pseudo_dir ../../../../../tests/PP_ORB/PP -orbital_dir ../../../../../tests/PP_ORB/ORB diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/0/KPT b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/0/KPT deleted file mode 100644 index 8f50366e679..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/0/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -3 3 3 0 0 0 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/0/STRU b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/0/STRU deleted file mode 100644 index 1a5408d306c..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/0/STRU +++ /dev/null @@ -1,28 +0,0 @@ -ATOMIC_SPECIES -Ca 40.078 Ca.upf -O 15.999 O.upf - -NUMERICAL_ORBITAL -Ca_gga_10au_100Ry_4s2p1d.orb -O_gga_6au_100Ry_2s2p1d.orb - -LATTICE_CONSTANT -1.889726 - -LATTICE_VECTORS -2.097000000 0.000000000 2.097000000 -2.097000000 2.097000000 0.000000000 -0.000000000 2.097000000 2.097000000 - -ATOMIC_POSITIONS -Direct - -Ca -0.0 -1 -1.000000000 1.000000000 1.000000000 1 1 1 - -O -0.0 -1 -0.500000000 0.500000000 0.500000000 1 1 1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/0/energy b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/0/energy deleted file mode 100644 index e261665fd63..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/0/energy +++ /dev/null @@ -1 +0,0 @@ --1506.8983242649715066 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/0/log.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/0/log.out deleted file mode 100644 index d70dcc926a1..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/0/log.out +++ /dev/null @@ -1,243 +0,0 @@ - - ABACUS v3.11.0-beta.4 - - Atomic-orbital Based Ab-initio Computation at UStc - - Website: http://abacus.ustc.edu.cn/ - Documentation: https://abacus.deepmodeling.com/ - Repository: https://github.com/abacusmodeling/abacus-develop - https://github.com/deepmodeling/abacus-develop - Commit: unknown - - Tue Jun 30 13:50:59 2026 - MAKE THE DIR : OUT.CaOMgO/ - RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz (x2) - WARNING: some of potential function is set to zero cause of less than 1e-30. - WARNING: some of potential function is set to zero cause of less than 1e-30. - -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - Warning: the number of valence electrons in pseudopotential > 2 for Ca: [Ar] 4s2 - Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. - If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - - UNIFORM GRID DIM : 36 * 36 * 36 - UNIFORM GRID DIM(BIG): 18 * 18 * 18 - DONE(0.195867 SEC) : SYMMETRY - DONE(0.195966 SEC) : SETUP UNITCELL - DONE(0.341982 SEC) : INIT K-POINTS - ---------------------------------------------------------------- - Cell relaxation calculations - ---------------------------------------------------------------- - SPIN KPOINTS PROCESSES THREADS/PROC THREADS/TOTAL - 1 4 24 1 24 - ---------------------------------------------------------------- - Use Systematically Improvable Atomic bases - ---------------------------------------------------------------- - TOTAL NBASE 28 - ELEMENT ORBITALS NBASE NATOM - Ca 4s2p1d-10au 15 1 - O 2s2p1d-6au 13 1 - ---------------------------------------------------------------- - Initial plane wave basis and FFT box - ---------------------------------------------------------------- - DONE(0.350699 SEC) : INIT PLANEWAVE - START CHARGE : ATOMIC - DONE(0.84349 SEC) : CHARGE - DONE(0.849522 SEC) : POTENTIALS - - ================================================================ - RELAX STEP: 1 (CELL_CHANGE# 1 IONS_CHANGE# 1) - ================================================================ - DONE(0.919985 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -1.50147648e+03 0.00000000e+00 1.2065e-01 1.32 - GE2 -1.50260935e+03 -1.13287459e+00 1.2471e-01 1.39 - GE3 -1.50450108e+03 -1.89172560e+00 1.4485e-02 1.28 - GE4 -1.50449773e+03 3.35417702e-03 7.7438e-03 1.27 - GE5 -1.50450291e+03 -5.18174947e-03 1.1076e-03 1.32 - GE6 -1.50450296e+03 -4.90215812e-05 2.0225e-04 1.33 - GE7 -1.50450296e+03 -3.21725686e-06 1.9605e-05 1.29 - GE8 -1.50450296e+03 -2.57519064e-08 4.0467e-07 1.26 - GE9 -1.50450296e+03 -5.41376073e-12 2.3065e-08 1.30 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 1159.2298415902 -0.0000000000 0.0000000000 - 0.0000000000 1159.2298415902 -0.0000000000 - 0.0000000000 0.0000000000 1159.2298415902 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 1159.229842 kbar - ETOT DIFF (eV) : 0.000000 - LARGEST GRAD (eV/Angstrom) : 0.000000 - DONE(13.610050 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 2 (CELL_CHANGE# 2 IONS_CHANGE# 1) - ================================================================ - DONE(13.617510 SEC) : LOCAL POTENTIAL - DONE(13.664752 SEC) : SYMMETRY - DONE(13.665036 SEC) : INIT K-POINTS - DONE(13.742292 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -1.50549747e+03 0.00000000e+00 2.5898e-02 0.31 - GE2 -1.50555690e+03 -5.94298816e-02 3.2395e-02 0.28 - GE3 -1.50559167e+03 -3.47693896e-02 9.8427e-03 0.26 - GE4 -1.50559682e+03 -5.14905955e-03 1.4127e-03 0.26 - GE5 -1.50559698e+03 -1.61099960e-04 2.2280e-04 0.26 - GE6 -1.50559698e+03 -2.76379620e-06 2.4159e-05 0.26 - GE7 -1.50559698e+03 -1.90815731e-08 2.8074e-06 0.26 - GE8 -1.50559698e+03 -5.82365976e-10 5.3404e-08 0.27 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -182.1461681507 -0.0000000000 0.0000000000 - 0.0000000000 -182.1461681507 0.0000000000 - 0.0000000000 -0.0000000000 -182.1461681507 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -182.146168 kbar - ETOT DIFF (eV) : -1.094022 - LARGEST GRAD (eV/Angstrom) : 0.000000 - DONE(16.156739 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 3 (CELL_CHANGE# 3 IONS_CHANGE# 1) - ================================================================ - DONE(16.163847 SEC) : LOCAL POTENTIAL - DONE(16.211063 SEC) : SYMMETRY - DONE(16.211374 SEC) : INIT K-POINTS - DONE(16.259312 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -1.50635452e+03 0.00000000e+00 5.1308e-02 0.58 - GE2 -1.50669399e+03 -3.39469732e-01 5.7631e-02 0.53 - GE3 -1.50687586e+03 -1.81866952e-01 1.2576e-02 0.54 - GE4 -1.50689506e+03 -1.92058519e-02 1.8090e-03 0.53 - GE5 -1.50689534e+03 -2.77145511e-04 1.8348e-04 0.54 - GE6 -1.50689534e+03 -1.69794272e-06 2.3742e-05 0.54 - GE7 -1.50689534e+03 -5.87611523e-08 2.6934e-06 0.54 - GE8 -1.50689534e+03 -3.38166697e-10 3.7499e-08 0.54 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -18.3832328066 0.0000000000 -0.0000000000 - 0.0000000000 -18.3832328066 0.0000000000 - 0.0000000000 -0.0000000000 -18.3832328066 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -18.383233 kbar - ETOT DIFF (eV) : -1.298358 - LARGEST GRAD (eV/Angstrom) : 0.000000 - DONE(21.057256 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 4 (CELL_CHANGE# 4 IONS_CHANGE# 1) - ================================================================ - DONE(21.064022 SEC) : LOCAL POTENTIAL - DONE(21.111204 SEC) : SYMMETRY - DONE(21.111528 SEC) : INIT K-POINTS - DONE(21.160260 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -1.50676833e+03 0.00000000e+00 2.3794e-02 0.60 - GE2 -1.50682166e+03 -5.33321379e-02 2.9985e-02 0.54 - GE3 -1.50689445e+03 -7.27835028e-02 4.0145e-03 0.53 - GE4 -1.50689533e+03 -8.84779140e-04 3.3373e-04 0.53 - GE5 -1.50689534e+03 -7.87347431e-06 1.3303e-04 0.53 - GE6 -1.50689534e+03 -1.79114641e-06 1.5129e-05 0.53 - GE7 -1.50689534e+03 -1.17192452e-08 1.0092e-06 0.56 - GE8 -1.50689534e+03 -7.90795764e-11 2.2650e-08 0.54 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -18.3831938899 0.0000000000 0.0000000000 - 0.0000000000 -18.3831938899 0.0000000000 - 0.0000000000 0.0000000000 -18.3831938899 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -18.383194 kbar - ETOT DIFF (eV) : -0.000000 - LARGEST GRAD (eV/Angstrom) : 0.000000 - DONE(25.990302 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 5 (CELL_CHANGE# 5 IONS_CHANGE# 1) - ================================================================ - DONE(25.997222 SEC) : LOCAL POTENTIAL - DONE(26.044403 SEC) : SYMMETRY - DONE(26.044718 SEC) : INIT K-POINTS - DONE(26.095241 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -1.50689805e+03 0.00000000e+00 6.7016e-04 0.63 - GE2 -1.50689809e+03 -3.76376641e-05 6.3829e-04 0.56 - GE3 -1.50689812e+03 -3.00056275e-05 1.2348e-04 0.56 - GE4 -1.50689812e+03 -1.06503793e-06 8.7338e-06 0.56 - GE5 -1.50689812e+03 -9.55915466e-10 1.7680e-06 0.56 - GE6 -1.50689812e+03 -4.73704064e-11 4.1649e-08 0.57 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 4.6971543556 0.0000000000 -0.0000000000 - -0.0000000000 4.6971543556 0.0000000000 - -0.0000000000 0.0000000000 4.6971543556 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 4.697154 kbar - ETOT DIFF (eV) : -0.002783 - LARGEST GRAD (eV/Angstrom) : 0.000000 - DONE(30.008066 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 6 (CELL_CHANGE# 6 IONS_CHANGE# 1) - ================================================================ - DONE(30.014859 SEC) : LOCAL POTENTIAL - DONE(30.062090 SEC) : SYMMETRY - DONE(30.062391 SEC) : INIT K-POINTS - DONE(30.113126 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -1.50689823e+03 0.00000000e+00 7.9576e-04 0.62 - GE2 -1.50689828e+03 -5.24813022e-05 7.5623e-04 0.55 - GE3 -1.50689832e+03 -4.21540913e-05 1.4688e-04 0.56 - GE4 -1.50689832e+03 -1.46930220e-06 1.0172e-05 0.58 - GE5 -1.50689832e+03 -1.18252002e-09 2.1491e-06 0.55 - GE6 -1.50689832e+03 -7.77261362e-11 4.7796e-08 0.56 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 0.0256495043 -0.0000000000 0.0000000000 - 0.0000000000 0.0256495043 0.0000000000 - -0.0000000000 0.0000000000 0.0256495043 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.025650 kbar - ETOT DIFF (eV) : -0.000201 - LARGEST GRAD (eV/Angstrom) : 0.000000 - - ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Geometry relaxation thresholds are reached within 5 steps. - ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - - TIME STATISTICS --------------------------------------------------------------------- - CLASS_NAME NAME TIME/s CALLS AVG/s PER/% --------------------------------------------------------------------- - total 34.01 65 0.52 100.00 - Driver atomic_world 34.01 1 34.01 100.00 - ESolver_KS_LCAO before_all_runners 0.81 1 0.81 2.39 - Relax_Driver relax_driver 33.15 1 33.15 97.50 - ESolver_KS runner 30.20 6 5.03 88.80 - ESolver_KS_LCAO before_scf 0.61 6 0.10 1.81 - HSolverLCAO solve 29.12 45 0.65 85.62 - HamiltLCAO updateHk 19.96 180 0.11 58.68 - OperatorLCAO init 19.95 900 0.02 58.68 - Veff contributeHR 19.72 45 0.44 58.01 - Gint cal_gint_vl 19.72 45 0.44 58.00 - Gint hr_gint_to_hR 1.89 45 0.04 5.56 - HSolverLCAO hamiltSolvePsiK 0.91 180 0.01 2.66 - DiagoElpa elpa_solve 0.53 180 0.00 1.55 - LCAO_domain dm2rho 8.19 45 0.18 24.09 - Gint cal_gint_rho 7.25 45 0.16 21.33 - ESolver_KS_LCAO cal_force 2.95 6 0.49 8.67 - Force_Stress_LCAO getForceStress 2.95 6 0.49 8.67 - Gint cal_gint_fvl 1.82 6 0.30 5.34 --------------------------------------------------------------------- - - - START Time : Tue Jun 30 13:50:59 2026 - FINISH Time : Tue Jun 30 13:51:33 2026 - TOTAL Time : 34 - SEE INFORMATION IN : OUT.CaOMgO/ diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/0/str.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/0/str.out deleted file mode 100644 index 5395b4ea3b9..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/0/str.out +++ /dev/null @@ -1,8 +0,0 @@ -4.194000 0.000000 0.000000 -0.000000 4.194000 0.000000 -0.000000 0.000000 4.194000 -0.500000 -0.000000 0.500000 -0.500000 0.500000 0.000000 -0.000000 0.500000 0.500000 -1.000000 1.000000 1.000000 Ca -0.500000 0.500000 0.500000 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/0/str_relax.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/0/str_relax.out deleted file mode 100644 index 898b43aed31..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/0/str_relax.out +++ /dev/null @@ -1,8 +0,0 @@ -2.41546635 -0 2.41546635 -2.41546635 2.41546635 -0 -0 2.41546635 2.41546635 -1 0 0 -0 1 0 -0 0 1 -0 0 0 Ca -0.5 0.5 0.5 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/1/INPUT b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/1/INPUT deleted file mode 100644 index d97a6af3930..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/1/INPUT +++ /dev/null @@ -1,9 +0,0 @@ -INPUT_PARAMETERS -suffix CaOMgO -calculation cell-relax -ecutwfc 100 -basis_type lcao -kspacing 0.5 -scf_nmax 100 -pseudo_dir ../../../../../tests/PP_ORB/PP -orbital_dir ../../../../../tests/PP_ORB/ORB diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/1/KPT b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/1/KPT deleted file mode 100644 index 8f50366e679..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/1/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -3 3 3 0 0 0 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/1/STRU b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/1/STRU deleted file mode 100644 index 03a92e068c4..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/1/STRU +++ /dev/null @@ -1,28 +0,0 @@ -ATOMIC_SPECIES -Mg 24.305 Mg.PD04.PBE.UPF -O 15.999 O.upf - -NUMERICAL_ORBITAL -Mg_gga_9au_100Ry_2s1p.orb -O_gga_6au_100Ry_2s2p1d.orb - -LATTICE_CONSTANT -1.889726 - -LATTICE_VECTORS -2.097000000 0.000000000 2.097000000 -2.097000000 2.097000000 0.000000000 -0.000000000 2.097000000 2.097000000 - -ATOMIC_POSITIONS -Direct - -Mg -0.0 -1 -1.000000000 1.000000000 1.000000000 1 1 1 - -O -0.0 -1 -0.500000000 0.500000000 0.500000000 1 1 1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/1/energy b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/1/energy deleted file mode 100644 index 35a121d932e..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/1/energy +++ /dev/null @@ -1 +0,0 @@ --480.0923351990859942 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/1/log.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/1/log.out deleted file mode 100644 index a26e5031e53..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/1/log.out +++ /dev/null @@ -1,154 +0,0 @@ - - ABACUS v3.11.0-beta.4 - - Atomic-orbital Based Ab-initio Computation at UStc - - Website: http://abacus.ustc.edu.cn/ - Documentation: https://abacus.deepmodeling.com/ - Repository: https://github.com/abacusmodeling/abacus-develop - https://github.com/deepmodeling/abacus-develop - Commit: unknown - - Tue Jun 30 13:51:40 2026 - MAKE THE DIR : OUT.CaOMgO/ - RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz (x2) - WARNING: some of potential function is set to zero cause of less than 1e-30. - WARNING: some of potential function is set to zero cause of less than 1e-30. - UNIFORM GRID DIM : 36 * 36 * 36 - UNIFORM GRID DIM(BIG): 18 * 18 * 18 - DONE(0.116517 SEC) : SYMMETRY - DONE(0.116569 SEC) : SETUP UNITCELL - DONE(0.256802 SEC) : INIT K-POINTS - ---------------------------------------------------------------- - Cell relaxation calculations - ---------------------------------------------------------------- - SPIN KPOINTS PROCESSES THREADS/PROC THREADS/TOTAL - 1 4 24 1 24 - ---------------------------------------------------------------- - Use Systematically Improvable Atomic bases - ---------------------------------------------------------------- - TOTAL NBASE 18 - ELEMENT ORBITALS NBASE NATOM - Mg 2s1p-9au 5 1 - O 2s2p1d-6au 13 1 - ---------------------------------------------------------------- - Initial plane wave basis and FFT box - ---------------------------------------------------------------- - DONE(0.259744 SEC) : INIT PLANEWAVE - START CHARGE : ATOMIC - DONE(0.489436 SEC) : CHARGE - DONE(0.495359 SEC) : POTENTIALS - - ================================================================ - RELAX STEP: 1 (CELL_CHANGE# 1 IONS_CHANGE# 1) - ================================================================ - DONE(0.546597 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -4.77784726e+02 0.00000000e+00 2.3262e-01 0.59 - GE2 -4.79454774e+02 -1.67004829e+00 1.6968e-01 0.52 - GE3 -4.80056496e+02 -6.01722546e-01 3.1946e-02 0.52 - GE4 -4.80064166e+02 -7.66980394e-03 2.0507e-03 0.52 - GE5 -4.80064172e+02 -5.74934555e-06 2.6287e-04 0.53 - GE6 -4.80064172e+02 -2.67023114e-07 2.4440e-05 0.52 - GE7 -4.80064172e+02 -2.68242177e-09 1.3535e-06 0.52 - GE8 -4.80064172e+02 -5.91646709e-11 1.9177e-07 0.52 - GE9 -4.80064172e+02 -4.83371494e-13 6.2283e-09 0.53 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 92.0528086193 0.0000000000 0.0000000000 - 0.0000000000 92.0528086193 0.0000000000 - 0.0000000000 0.0000000000 92.0528086193 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 92.052809 kbar - ETOT DIFF (eV) : 0.000000 - LARGEST GRAD (eV/Angstrom) : 0.000000 - DONE(5.807896 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 2 (CELL_CHANGE# 2 IONS_CHANGE# 1) - ================================================================ - DONE(5.815263 SEC) : LOCAL POTENTIAL - DONE(5.862478 SEC) : SYMMETRY - DONE(5.862772 SEC) : INIT K-POINTS - DONE(5.917065 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -4.80086952e+02 0.00000000e+00 3.6331e-03 0.48 - GE2 -4.80086966e+02 -1.43553097e-05 8.5542e-04 0.45 - GE3 -4.80086966e+02 -6.28268866e-08 1.8543e-04 0.45 - GE4 -4.80086967e+02 -1.08504072e-06 2.8394e-05 0.45 - GE5 -4.80086967e+02 -1.71819231e-09 9.6991e-07 0.45 - GE6 -4.80086967e+02 4.83371494e-13 1.2194e-07 0.45 - GE7 -4.80086967e+02 -2.90022896e-13 1.4706e-08 0.46 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -34.9536570974 0.0000000000 -0.0000000000 - -0.0000000000 -34.9536570974 -0.0000000000 - 0.0000000000 -0.0000000000 -34.9536570974 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -34.953657 kbar - ETOT DIFF (eV) : -0.022795 - LARGEST GRAD (eV/Angstrom) : 0.000000 - DONE(9.521244 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 3 (CELL_CHANGE# 3 IONS_CHANGE# 1) - ================================================================ - DONE(9.528428 SEC) : LOCAL POTENTIAL - DONE(9.575647 SEC) : SYMMETRY - DONE(9.575947 SEC) : INIT K-POINTS - DONE(9.630342 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -4.80092302e+02 0.00000000e+00 4.7983e-03 0.50 - GE2 -4.80092329e+02 -2.66690662e-05 1.1767e-03 0.47 - GE3 -4.80092329e+02 1.17911902e-07 4.6208e-04 0.47 - GE4 -4.80092335e+02 -6.30701569e-06 3.6290e-05 0.47 - GE5 -4.80092335e+02 -2.32869051e-09 1.5403e-06 0.47 - GE6 -4.80092335e+02 -2.24284373e-11 9.3534e-08 0.47 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 0.1131552098 0.0000000000 -0.0000000000 - 0.0000000000 0.1131552098 -0.0000000000 - -0.0000000000 0.0000000000 0.1131552098 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.113155 kbar - ETOT DIFF (eV) : -0.005368 - LARGEST GRAD (eV/Angstrom) : 0.000000 - - ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Geometry relaxation thresholds are reached within 2 steps. - ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - - TIME STATISTICS --------------------------------------------------------------------- - CLASS_NAME NAME TIME/s CALLS AVG/s PER/% --------------------------------------------------------------------- - total 12.91 35 0.37 100.00 - Driver atomic_world 12.91 1 12.91 100.00 - ESolver_KS_LCAO before_all_runners 0.46 1 0.46 3.55 - Symmetry analy_sys 0.14 3 0.05 1.09 - Relax_Driver relax_driver 12.41 1 12.41 96.15 - ESolver_KS runner 11.11 3 3.70 86.06 - ESolver_KS_LCAO before_scf 0.27 3 0.09 2.08 - HSolverLCAO solve 10.61 22 0.48 82.21 - HamiltLCAO updateHk 6.64 88 0.08 51.44 - OperatorLCAO init 6.64 440 0.02 51.44 - Veff contributeHR 6.59 22 0.30 51.10 - Gint cal_gint_vl 6.59 22 0.30 51.10 - Gint hr_gint_to_hR 1.08 22 0.05 8.34 - HSolverLCAO hamiltSolvePsiK 0.26 88 0.00 2.02 - DiagoElpa elpa_solve 0.16 88 0.00 1.24 - LCAO_domain dm2rho 3.69 22 0.17 28.56 - Gint cal_gint_rho 3.03 22 0.14 23.46 - ESolver_KS_LCAO cal_force 1.30 3 0.43 10.05 - Force_Stress_LCAO getForceStress 1.30 3 0.43 10.05 - Gint cal_gint_fvl 0.79 3 0.26 6.12 --------------------------------------------------------------------- - - - START Time : Tue Jun 30 13:51:40 2026 - FINISH Time : Tue Jun 30 13:51:52 2026 - TOTAL Time : 12 - SEE INFORMATION IN : OUT.CaOMgO/ diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/1/str.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/1/str.out deleted file mode 100644 index bc60150c67c..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/1/str.out +++ /dev/null @@ -1,8 +0,0 @@ -4.194000 0.000000 0.000000 -0.000000 4.194000 0.000000 -0.000000 0.000000 4.194000 -0.500000 -0.000000 0.500000 -0.500000 0.500000 0.000000 -0.000000 0.500000 0.500000 -1.000000 1.000000 1.000000 Mg -0.500000 0.500000 0.500000 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/1/str_relax.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/1/str_relax.out deleted file mode 100644 index 63fe4d25d3f..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/1/str_relax.out +++ /dev/null @@ -1,8 +0,0 @@ -2.13516086 0 2.13516086 -2.13516086 2.13516086 0 --0 2.13516086 2.13516086 -1 0 0 -0 1 0 -0 0 1 -0 0 0 Mg -0.5 0.5 0.5 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/2/INPUT b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/2/INPUT deleted file mode 100644 index d97a6af3930..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/2/INPUT +++ /dev/null @@ -1,9 +0,0 @@ -INPUT_PARAMETERS -suffix CaOMgO -calculation cell-relax -ecutwfc 100 -basis_type lcao -kspacing 0.5 -scf_nmax 100 -pseudo_dir ../../../../../tests/PP_ORB/PP -orbital_dir ../../../../../tests/PP_ORB/ORB diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/2/KPT b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/2/KPT deleted file mode 100644 index 8f50366e679..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/2/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -3 3 3 0 0 0 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/2/STRU b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/2/STRU deleted file mode 100644 index c7e38f4cfef..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/2/STRU +++ /dev/null @@ -1,36 +0,0 @@ -ATOMIC_SPECIES -Ca 40.078 Ca.upf -Mg 24.305 Mg.PD04.PBE.UPF -O 15.999 O.upf - -NUMERICAL_ORBITAL -Ca_gga_10au_100Ry_4s2p1d.orb -Mg_gga_9au_100Ry_2s1p.orb -O_gga_6au_100Ry_2s2p1d.orb - -LATTICE_CONSTANT -1.889726 - -LATTICE_VECTORS --4.194000000 2.097000000 2.097000000 --2.097000000 2.097000000 4.194000000 --2.097000000 4.194000000 2.097000000 - -ATOMIC_POSITIONS -Direct - -Ca -0.0 -1 -0.500000000 0.500000000 0.500000000 1 1 1 - -Mg -0.0 -1 -1.000000000 1.000000000 1.000000000 1 1 1 - -O -0.0 -2 -0.250000000 0.250000000 0.250000000 1 1 1 -0.750000000 0.750000000 0.750000000 1 1 1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/2/energy b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/2/energy deleted file mode 100644 index 82459fdd5a5..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/2/energy +++ /dev/null @@ -1 +0,0 @@ --1986.7951747805145715 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/2/log.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/2/log.out deleted file mode 100644 index 487276e695e..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/2/log.out +++ /dev/null @@ -1,284 +0,0 @@ - - ABACUS v3.11.0-beta.4 - - Atomic-orbital Based Ab-initio Computation at UStc - - Website: http://abacus.ustc.edu.cn/ - Documentation: https://abacus.deepmodeling.com/ - Repository: https://github.com/abacusmodeling/abacus-develop - https://github.com/deepmodeling/abacus-develop - Commit: unknown - - Tue Jun 30 13:51:59 2026 - MAKE THE DIR : OUT.CaOMgO/ - RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz (x2) - WARNING: some of potential function is set to zero cause of less than 1e-30. - WARNING: some of potential function is set to zero cause of less than 1e-30. - WARNING: some of potential function is set to zero cause of less than 1e-30. - -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - Warning: the number of valence electrons in pseudopotential > 2 for Ca: [Ar] 4s2 - Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. - If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - - UNIFORM GRID DIM : 64 * 64 * 64 - UNIFORM GRID DIM(BIG): 16 * 16 * 16 - DONE(0.221113 SEC) : SYMMETRY - DONE(0.221216 SEC) : SETUP UNITCELL - DONE(0.360299 SEC) : INIT K-POINTS - ---------------------------------------------------------------- - Cell relaxation calculations - ---------------------------------------------------------------- - SPIN KPOINTS PROCESSES THREADS/PROC THREADS/TOTAL - 1 6 24 1 24 - ---------------------------------------------------------------- - Use Systematically Improvable Atomic bases - ---------------------------------------------------------------- - TOTAL NBASE 46 - ELEMENT ORBITALS NBASE NATOM - Ca 4s2p1d-10au 15 1 - Mg 2s1p-9au 5 1 - O 2s2p1d-6au 13 2 - ---------------------------------------------------------------- - Initial plane wave basis and FFT box - ---------------------------------------------------------------- - DONE(0.40107 SEC) : INIT PLANEWAVE - START CHARGE : ATOMIC - DONE(1.06533 SEC) : CHARGE - DONE(1.088 SEC) : POTENTIALS - - ================================================================ - RELAX STEP: 1 (CELL_CHANGE# 1 IONS_CHANGE# 1) - ================================================================ - DONE(1.2528 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -1.97991006e+03 0.00000000e+00 1.5477e-01 1.51 - GE2 -1.98279076e+03 -2.88069382e+00 1.3165e-01 1.42 - GE3 -1.98489200e+03 -2.10124336e+00 1.9032e-02 1.42 - GE4 -1.98488394e+03 8.06318782e-03 7.1435e-03 1.50 - GE5 -1.98489035e+03 -6.41602874e-03 9.1846e-04 1.42 - GE6 -1.98489041e+03 -5.66948765e-05 1.2663e-04 1.41 - GE7 -1.98489041e+03 -1.40500355e-06 6.3210e-05 1.49 - GE8 -1.98489041e+03 -3.81853039e-07 1.8052e-06 1.44 - GE9 -1.98489041e+03 -3.10904545e-10 1.2471e-07 1.41 - GE10 -1.98489041e+03 -2.32018317e-12 2.0635e-08 1.41 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 608.8282004418 13.1185772454 13.1185772454 - 13.1185772454 608.8282004418 -13.1185772454 - 13.1185772454 -13.1185772454 608.8282004418 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 608.828200 kbar - ETOT DIFF (eV) : 0.000000 - LARGEST GRAD (eV/Angstrom) : 2.066704 - DONE(17.638016 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 2 (CELL_CHANGE# 2 IONS_CHANGE# 1) - ================================================================ - DONE(17.691376 SEC) : LOCAL POTENTIAL - DONE(17.738467 SEC) : SYMMETRY - DONE(17.738750 SEC) : INIT K-POINTS - DONE(17.939586 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -1.98528818e+03 0.00000000e+00 4.8843e-02 0.70 - GE2 -1.98564632e+03 -3.58138439e-01 4.0154e-02 0.65 - GE3 -1.98582226e+03 -1.75944828e-01 5.5069e-03 0.64 - GE4 -1.98582176e+03 5.03875311e-04 2.5428e-03 0.64 - GE5 -1.98582217e+03 -4.07507636e-04 3.7567e-04 0.63 - GE6 -1.98582217e+03 -9.00567033e-06 7.8431e-05 0.71 - GE7 -1.98582218e+03 -6.32879457e-07 1.3772e-05 0.64 - GE8 -1.98582218e+03 -2.04129715e-08 8.5382e-07 0.64 - GE9 -1.98582218e+03 -1.77880710e-11 8.4083e-08 0.65 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -180.3484429645 -0.1263584412 -0.1263584412 - -0.1263584412 -180.3484429645 0.1263584412 - -0.1263584412 0.1263584412 -180.3484429645 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -180.348443 kbar - ETOT DIFF (eV) : -0.931762 - LARGEST GRAD (eV/Angstrom) : 0.612885 - DONE(25.188220 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 3 (CELL_CHANGE# 3 IONS_CHANGE# 1) - ================================================================ - DONE(25.241973 SEC) : LOCAL POTENTIAL - DONE(25.289078 SEC) : SYMMETRY - DONE(25.289358 SEC) : INIT K-POINTS - DONE(25.504665 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -1.98503455e+03 0.00000000e+00 7.6909e-02 1.04 - GE2 -1.98650612e+03 -1.47156990e+00 5.7379e-02 0.91 - GE3 -1.98677689e+03 -2.70776607e-01 1.1254e-02 0.91 - GE4 -1.98679324e+03 -1.63435275e-02 2.2774e-03 0.90 - GE5 -1.98679351e+03 -2.73671794e-04 5.9399e-04 0.91 - GE6 -1.98679357e+03 -5.38402816e-05 1.0368e-04 0.90 - GE7 -1.98679357e+03 -1.06959593e-06 1.5690e-05 0.91 - GE8 -1.98679357e+03 -9.66704318e-09 9.6051e-07 0.90 - GE9 -1.98679357e+03 -4.06032055e-11 1.7294e-07 0.90 - GE10 -1.98679357e+03 -2.32018317e-12 9.6062e-09 0.91 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -11.0583165757 -1.2236628725 -1.2236628725 - -1.2236628725 -11.0583165757 1.2236628725 - -1.2236628725 1.2236628725 -11.0583165757 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -11.058317 kbar - ETOT DIFF (eV) : -0.971392 - LARGEST GRAD (eV/Angstrom) : 0.028497 - DONE(36.387751 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 4 (CELL_CHANGE# 4 IONS_CHANGE# 1) - ================================================================ - DONE(36.441286 SEC) : LOCAL POTENTIAL - DONE(36.488501 SEC) : SYMMETRY - DONE(36.488797 SEC) : INIT K-POINTS - DONE(36.704728 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -1.98669609e+03 0.00000000e+00 2.1530e-02 0.98 - GE2 -1.98677114e+03 -7.50519652e-02 1.3145e-02 0.91 - GE3 -1.98679345e+03 -2.23134259e-02 2.1715e-03 0.91 - GE4 -1.98679355e+03 -9.37190877e-05 5.7782e-04 0.91 - GE5 -1.98679357e+03 -1.98237893e-05 6.5988e-05 0.91 - GE6 -1.98679357e+03 -7.88220361e-08 1.3791e-05 0.91 - GE7 -1.98679357e+03 -7.11638848e-09 9.3002e-07 0.91 - GE8 -1.98679357e+03 -1.54678878e-11 1.0975e-07 0.91 - GE9 -1.98679357e+03 7.73394390e-13 2.1355e-08 0.91 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -11.0582980791 -1.2236623345 -1.2236623345 - -1.2236623345 -11.0582980791 1.2236623345 - -1.2236623345 1.2236623345 -11.0582980791 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -11.058298 kbar - ETOT DIFF (eV) : -0.000000 - LARGEST GRAD (eV/Angstrom) : 0.028492 - DONE(46.601926 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 5 (CELL_CHANGE# 5 IONS_CHANGE# 1) - ================================================================ - DONE(46.658737 SEC) : LOCAL POTENTIAL - DONE(46.706665 SEC) : SYMMETRY - DONE(46.706966 SEC) : INIT K-POINTS - DONE(46.931811 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -1.98679494e+03 0.00000000e+00 7.2921e-04 1.00 - GE2 -1.98679502e+03 -8.56017428e-05 4.3157e-04 0.92 - GE3 -1.98679505e+03 -2.63540577e-05 8.6795e-05 0.92 - GE4 -1.98679505e+03 -3.26510870e-07 2.4891e-05 0.92 - GE5 -1.98679505e+03 -4.16055246e-08 2.9055e-06 0.93 - GE6 -1.98679505e+03 -1.95668781e-10 4.0002e-07 0.93 - GE7 -1.98679505e+03 -3.86697195e-13 4.6525e-08 0.94 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 3.1858234288 -0.5041458526 -0.5041458526 - -0.5041458526 3.1858234288 0.5041458526 - -0.5041458526 0.5041458526 3.1858234288 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 3.185823 kbar - ETOT DIFF (eV) : -0.001485 - LARGEST GRAD (eV/Angstrom) : 0.003210 - DONE(55.169575 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 6 (CELL_CHANGE# 6 IONS_CHANGE# 1) - ================================================================ - DONE(55.222956 SEC) : LOCAL POTENTIAL - DONE(55.270119 SEC) : SYMMETRY - DONE(55.270427 SEC) : INIT K-POINTS - DONE(55.485685 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -1.98679500e+03 0.00000000e+00 8.7814e-04 0.99 - GE2 -1.98679512e+03 -1.23328237e-04 5.1816e-04 0.92 - GE3 -1.98679516e+03 -3.81821141e-05 1.0510e-04 0.93 - GE4 -1.98679516e+03 -4.84175437e-07 3.0289e-05 0.93 - GE5 -1.98679516e+03 -6.20904218e-08 3.4607e-06 0.93 - GE6 -1.98679516e+03 -2.47486205e-10 4.8735e-07 0.92 - GE7 -1.98679516e+03 -3.86697195e-13 5.4584e-08 0.94 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 0.1838477257 -0.6548869974 -0.6548869974 - -0.6548869974 0.1838477257 0.6548869974 - -0.6548869974 0.6548869974 0.1838477257 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.183848 kbar - ETOT DIFF (eV) : -0.000107 - LARGEST GRAD (eV/Angstrom) : 0.003464 - DONE(63.731934 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 7 (CELL_CHANGE# 7 IONS_CHANGE# 1) - ================================================================ - DONE(63.785330 SEC) : LOCAL POTENTIAL - DONE(63.832628 SEC) : SYMMETRY - DONE(63.832933 SEC) : INIT K-POINTS - DONE(64.050626 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -1.98679517e+03 0.00000000e+00 1.9168e-04 0.99 - GE2 -1.98679517e+03 -4.99605158e-06 9.2049e-05 0.93 - GE3 -1.98679517e+03 -1.48005297e-06 3.5882e-05 0.92 - GE4 -1.98679517e+03 -1.10064849e-07 8.0612e-06 0.93 - GE5 -1.98679517e+03 -1.98336991e-09 1.0896e-06 0.93 - GE6 -1.98679517e+03 -6.18715512e-12 8.8640e-08 0.94 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 0.0359529906 -0.2153328712 -0.2153328712 - -0.2153328712 0.0359529906 0.2153328712 - -0.2153328712 0.2153328712 0.0359529906 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.035953 kbar - ETOT DIFF (eV) : -0.000017 - LARGEST GRAD (eV/Angstrom) : 0.001289 - - ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Geometry relaxation thresholds are reached within 6 steps. - ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - - TIME STATISTICS --------------------------------------------------------------------- - CLASS_NAME NAME TIME/s CALLS AVG/s PER/% --------------------------------------------------------------------- - total 71.35 75 0.95 100.00 - Driver atomic_world 71.35 1 71.35 100.00 - ESolver_KS_LCAO before_all_runners 1.05 1 1.05 1.47 - Charge atomic_rho 0.75 14 0.05 1.06 - Relax_Driver relax_driver 70.26 1 70.26 98.47 - ESolver_KS runner 59.02 7 8.43 82.72 - ESolver_KS_LCAO before_scf 2.06 7 0.29 2.89 - Potential cal_veff 0.84 65 0.01 1.17 - PotXC cal_veff 0.75 65 0.01 1.05 - XC_Functional v_xc 0.90 79 0.01 1.26 - HSolverLCAO solve 54.98 58 0.95 77.06 - HamiltLCAO updateHk 30.38 348 0.09 42.58 - OperatorLCAO init 30.38 1740 0.02 42.58 - Veff contributeHR 29.98 58 0.52 42.01 - Gint cal_gint_vl 29.98 58 0.52 42.01 - Gint hr_gint_to_hR 1.90 58 0.03 2.66 - HSolverLCAO hamiltSolvePsiK 2.02 348 0.01 2.83 - DiagoElpa elpa_solve 1.51 348 0.00 2.12 - LCAO_domain dm2rho 22.40 58 0.39 31.39 - Gint cal_gint_rho 21.98 58 0.38 30.80 - ESolver_KS_LCAO cal_force 11.23 7 1.60 15.73 - Force_Stress_LCAO getForceStress 11.22 7 1.60 15.73 - Stress stress_loc 1.44 7 0.21 2.01 - Stress stress_cc 1.91 7 0.27 2.67 - Gint cal_gint_fvl 5.65 7 0.81 7.92 --------------------------------------------------------------------- - - - START Time : Tue Jun 30 13:51:59 2026 - FINISH Time : Tue Jun 30 13:53:11 2026 - TOTAL Time : 72 - SEE INFORMATION IN : OUT.CaOMgO/ diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/2/str.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/2/str.out deleted file mode 100644 index afd7ca07d65..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/2/str.out +++ /dev/null @@ -1,10 +0,0 @@ -4.194000 0.000000 0.000000 -0.000000 4.194000 0.000000 -0.000000 0.000000 4.194000 --1.000000 0.500000 0.500000 --0.500000 0.500000 1.000000 --0.500000 1.000000 0.500000 --2.000000 2.000000 2.000000 Mg --0.500000 0.500000 0.500000 O --1.000000 1.000000 1.000000 Ca --1.500000 1.500000 1.500000 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/2/str_relax.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/2/str_relax.out deleted file mode 100644 index b1379e48f51..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/2/str_relax.out +++ /dev/null @@ -1,10 +0,0 @@ --4.55502375 2.27180494 2.27180494 --2.27180494 2.27180494 4.55502375 --2.27180494 4.55502375 2.27180494 -1 0 0 -0 1 0 -0 0 1 -0.5 0.5 0.5 Ca -0 0 0 Mg -0.2570970145 0.2570970145 0.2570970145 O -0.7429029855 0.7429029855 0.7429029855 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/3/INPUT b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/3/INPUT deleted file mode 100644 index d97a6af3930..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/3/INPUT +++ /dev/null @@ -1,9 +0,0 @@ -INPUT_PARAMETERS -suffix CaOMgO -calculation cell-relax -ecutwfc 100 -basis_type lcao -kspacing 0.5 -scf_nmax 100 -pseudo_dir ../../../../../tests/PP_ORB/PP -orbital_dir ../../../../../tests/PP_ORB/ORB diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/3/KPT b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/3/KPT deleted file mode 100644 index 6f37ec747ed..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/3/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -3 3 2 0 0 0 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/3/STRU b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/3/STRU deleted file mode 100644 index 3d88d2e211d..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/3/STRU +++ /dev/null @@ -1,36 +0,0 @@ -ATOMIC_SPECIES -Ca 40.078 Ca.upf -Mg 24.305 Mg.PD04.PBE.UPF -O 15.999 O.upf - -NUMERICAL_ORBITAL -Ca_gga_10au_100Ry_4s2p1d.orb -Mg_gga_9au_100Ry_2s1p.orb -O_gga_6au_100Ry_2s2p1d.orb - -LATTICE_CONSTANT -1.889726 - -LATTICE_VECTORS -0.000000000 -2.097000000 2.097000000 -0.000000000 2.097000000 2.097000000 --4.194000000 0.000000000 0.000000000 - -ATOMIC_POSITIONS -Direct - -Ca -0.0 -1 -1.000000000 1.000000000 1.000000000 1 1 1 - -Mg -0.0 -1 -0.500000000 0.500000000 0.500000000 1 1 1 - -O -0.0 -2 -0.500000000 0.500000000 1.000000000 1 1 1 -1.000000000 1.000000000 0.500000000 1 1 1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/3/energy b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/3/energy deleted file mode 100644 index d94600c38fa..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/3/energy +++ /dev/null @@ -1 +0,0 @@ --1986.5174829898192002 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/3/log.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/3/log.out deleted file mode 100644 index 50b592495ae..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/3/log.out +++ /dev/null @@ -1,265 +0,0 @@ - - ABACUS v3.11.0-beta.4 - - Atomic-orbital Based Ab-initio Computation at UStc - - Website: http://abacus.ustc.edu.cn/ - Documentation: https://abacus.deepmodeling.com/ - Repository: https://github.com/abacusmodeling/abacus-develop - https://github.com/deepmodeling/abacus-develop - Commit: unknown - - Tue Jun 30 13:53:17 2026 - MAKE THE DIR : OUT.CaOMgO/ - RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz (x2) - WARNING: some of potential function is set to zero cause of less than 1e-30. - WARNING: some of potential function is set to zero cause of less than 1e-30. - WARNING: some of potential function is set to zero cause of less than 1e-30. - -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - Warning: the number of valence electrons in pseudopotential > 2 for Ca: [Ar] 4s2 - Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. - If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - - UNIFORM GRID DIM : 36 * 36 * 54 - UNIFORM GRID DIM(BIG): 9 * 9 * 18 - DONE(0.202904 SEC) : SYMMETRY - DONE(0.203002 SEC) : SETUP UNITCELL - DONE(0.341341 SEC) : INIT K-POINTS - ---------------------------------------------------------------- - Cell relaxation calculations - ---------------------------------------------------------------- - SPIN KPOINTS PROCESSES THREADS/PROC THREADS/TOTAL - 1 6 24 1 24 - ---------------------------------------------------------------- - Use Systematically Improvable Atomic bases - ---------------------------------------------------------------- - TOTAL NBASE 46 - ELEMENT ORBITALS NBASE NATOM - Ca 4s2p1d-10au 15 1 - Mg 2s1p-9au 5 1 - O 2s2p1d-6au 13 2 - ---------------------------------------------------------------- - Initial plane wave basis and FFT box - ---------------------------------------------------------------- - DONE(0.34498 SEC) : INIT PLANEWAVE - START CHARGE : ATOMIC - DONE(0.964982 SEC) : CHARGE - DONE(0.982826 SEC) : POTENTIALS - - ================================================================ - RELAX STEP: 1 (CELL_CHANGE# 1 IONS_CHANGE# 1) - ================================================================ - DONE(1.0954 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -1.97975725e+03 0.00000000e+00 1.5592e-01 0.52 - GE2 -1.98253444e+03 -2.77719090e+00 1.3300e-01 0.43 - GE3 -1.98468531e+03 -2.15087001e+00 1.9592e-02 0.43 - GE4 -1.98467948e+03 5.82770462e-03 1.1076e-02 0.43 - GE5 -1.98469453e+03 -1.50528719e-02 3.2679e-03 0.44 - GE6 -1.98469560e+03 -1.07026917e-03 3.5769e-04 0.44 - GE7 -1.98469562e+03 -1.41559793e-05 8.0663e-05 0.43 - GE8 -1.98469562e+03 -6.60988863e-07 6.2005e-06 0.45 - GE9 -1.98469562e+03 -6.17091384e-09 1.2695e-06 0.43 - GE10 -1.98469562e+03 -1.79814196e-10 9.6818e-08 0.45 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 628.4184816959 0.0000000000 0.0000000000 - -0.0000000000 625.6750866478 -0.0000000000 - 0.0000000000 -0.0000000000 625.6750866478 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 626.589552 kbar - ETOT DIFF (eV) : 0.000000 - LARGEST GRAD (eV/Angstrom) : 0.000000 - DONE(6.244483 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 2 (CELL_CHANGE# 2 IONS_CHANGE# 1) - ================================================================ - DONE(6.276765 SEC) : LOCAL POTENTIAL - DONE(6.324107 SEC) : SYMMETRY - DONE(6.324437 SEC) : INIT K-POINTS - DONE(6.443952 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -1.98571861e+03 0.00000000e+00 1.7708e-02 0.26 - GE2 -1.98573345e+03 -1.48420546e-02 1.3363e-02 0.20 - GE3 -1.98576288e+03 -2.94298819e-02 2.7776e-03 0.20 - GE4 -1.98576290e+03 -2.43743541e-05 1.6224e-03 0.20 - GE5 -1.98576341e+03 -5.05269024e-04 5.9361e-04 0.20 - GE6 -1.98576344e+03 -2.77436030e-05 6.1921e-05 0.20 - GE7 -1.98576344e+03 -2.82157475e-08 4.0310e-06 0.20 - GE8 -1.98576344e+03 -3.05916151e-09 8.6739e-07 0.20 - GE9 -1.98576344e+03 -6.49651288e-11 4.4930e-08 0.21 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -171.2170617414 -0.0000000000 0.0000000000 - -0.0000000000 -169.5619686378 0.0000000000 - -0.0000000000 0.0000000000 -169.5619686378 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -170.113666 kbar - ETOT DIFF (eV) : -1.067817 - LARGEST GRAD (eV/Angstrom) : 0.000000 - DONE(8.986156 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 3 (CELL_CHANGE# 3 IONS_CHANGE# 1) - ================================================================ - DONE(9.018452 SEC) : LOCAL POTENTIAL - DONE(9.065453 SEC) : SYMMETRY - DONE(9.065800 SEC) : INIT K-POINTS - DONE(9.200027 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -1.98638854e+03 0.00000000e+00 2.7635e-02 0.36 - GE2 -1.98646212e+03 -7.35820159e-02 1.8888e-02 0.29 - GE3 -1.98651692e+03 -5.48018929e-02 4.2145e-03 0.28 - GE4 -1.98651685e+03 7.12757463e-05 1.6524e-03 0.28 - GE5 -1.98651740e+03 -5.46396413e-04 5.0674e-04 0.28 - GE6 -1.98651743e+03 -3.26307386e-05 7.3722e-05 0.28 - GE7 -1.98651743e+03 -5.96062791e-08 4.1653e-06 0.28 - GE8 -1.98651743e+03 -4.79891219e-10 6.7581e-07 0.28 - GE9 -1.98651743e+03 -8.58467773e-11 1.0493e-07 0.28 - GE10 -1.98651743e+03 -2.32018317e-12 1.0182e-08 0.29 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -2.7748112384 0.0000000000 0.0000000000 - 0.0000000000 -1.1855692917 0.0000000000 - -0.0000000000 0.0000000000 -1.1855692917 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -1.715317 kbar - ETOT DIFF (eV) : -0.753996 - LARGEST GRAD (eV/Angstrom) : 0.000000 - DONE(12.824903 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 4 (CELL_CHANGE# 4 IONS_CHANGE# 1) - ================================================================ - DONE(12.857580 SEC) : LOCAL POTENTIAL - DONE(12.903994 SEC) : SYMMETRY - DONE(12.904327 SEC) : INIT K-POINTS - DONE(13.033996 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -1.98649398e+03 0.00000000e+00 1.0724e-02 0.35 - GE2 -1.98650802e+03 -1.40427307e-02 9.2950e-03 0.29 - GE3 -1.98651727e+03 -9.24407725e-03 1.8813e-03 0.28 - GE4 -1.98651740e+03 -1.30587958e-04 4.5019e-04 0.28 - GE5 -1.98651743e+03 -3.26132425e-05 1.4295e-04 0.28 - GE6 -1.98651743e+03 -2.29787190e-06 2.3829e-05 0.28 - GE7 -1.98651743e+03 -9.30509461e-09 1.2350e-06 0.28 - GE8 -1.98651743e+03 -2.51353177e-11 1.0089e-07 0.28 - GE9 -1.98651743e+03 1.93348598e-12 1.8372e-08 0.29 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -2.7747697860 0.0000000000 0.0000000000 - -0.0000000000 -1.1855492727 0.0000000000 - 0.0000000000 0.0000000000 -1.1855492727 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -1.715289 kbar - ETOT DIFF (eV) : -0.000000 - LARGEST GRAD (eV/Angstrom) : 0.000000 - DONE(16.368887 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 5 (CELL_CHANGE# 5 IONS_CHANGE# 1) - ================================================================ - DONE(16.401195 SEC) : LOCAL POTENTIAL - DONE(16.448263 SEC) : SYMMETRY - DONE(16.448587 SEC) : INIT K-POINTS - DONE(16.579714 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -1.98651748e+03 0.00000000e+00 9.2010e-05 0.35 - GE2 -1.98651748e+03 -1.45572159e-07 4.6633e-05 0.28 - GE3 -1.98651748e+03 -3.54453996e-07 2.1698e-05 0.28 - GE4 -1.98651748e+03 -4.57690933e-08 2.5200e-06 0.28 - GE5 -1.98651748e+03 -3.20185278e-10 1.9253e-06 0.28 - GE6 -1.98651748e+03 -5.49883412e-10 2.0894e-07 0.28 - GE7 -1.98651748e+03 7.73394390e-13 2.3024e-08 0.29 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 0.0415291650 0.0000000000 0.0000000000 - -0.0000000000 0.6798370340 0.0000000000 - -0.0000000000 0.0000000000 0.6798370340 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.467068 kbar - ETOT DIFF (eV) : -0.000049 - LARGEST GRAD (eV/Angstrom) : 0.000000 - DONE(19.356098 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 6 (CELL_CHANGE# 6 IONS_CHANGE# 1) - ================================================================ - DONE(19.388699 SEC) : LOCAL POTENTIAL - DONE(19.435655 SEC) : SYMMETRY - DONE(19.435986 SEC) : INIT K-POINTS - DONE(19.567718 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -1.98651748e+03 0.00000000e+00 1.0500e-04 0.35 - GE2 -1.98651748e+03 -1.90153319e-07 5.3274e-05 0.28 - GE3 -1.98651748e+03 -4.62989458e-07 2.4721e-05 0.28 - GE4 -1.98651748e+03 -5.92335030e-08 2.8699e-06 0.28 - GE5 -1.98651748e+03 -4.13379302e-10 2.1892e-06 0.28 - GE6 -1.98651748e+03 -7.12296233e-10 2.3874e-07 0.28 - GE7 -1.98651748e+03 -4.25366915e-12 2.6295e-08 0.28 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -0.3573496799 0.0000000000 -0.0000000000 - -0.0000000000 0.4162628617 0.0000000000 - 0.0000000000 0.0000000000 0.4162628617 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.158392 kbar - ETOT DIFF (eV) : -0.000001 - LARGEST GRAD (eV/Angstrom) : 0.000000 - - ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Geometry relaxation thresholds are reached within 5 steps. - ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - - TIME STATISTICS --------------------------------------------------------------------- - CLASS_NAME NAME TIME/s CALLS AVG/s PER/% --------------------------------------------------------------------- - total 22.34 65 0.34 100.00 - Driver atomic_world 22.34 1 22.34 100.00 - ESolver_KS_LCAO before_all_runners 0.96 1 0.96 4.28 - Symmetry analy_sys 0.28 6 0.05 1.26 - Charge atomic_rho 0.40 12 0.03 1.79 - Relax_Driver relax_driver 21.35 1 21.35 95.59 - ESolver_KS runner 17.24 6 2.87 77.17 - ESolver_KS_LCAO before_scf 1.15 6 0.19 5.16 - Potential cal_veff 0.24 58 0.00 1.07 - XC_Functional v_xc 0.25 70 0.00 1.13 - Symmetry_rho begin 0.37 58 0.01 1.66 - Symmetry rhog_symmetry 0.25 58 0.00 1.14 - HSolverLCAO solve 15.16 52 0.29 67.85 - HamiltLCAO updateHk 7.81 312 0.03 34.96 - OperatorLCAO init 7.81 1560 0.01 34.95 - Veff contributeHR 7.46 52 0.14 33.40 - Gint cal_gint_vl 7.46 52 0.14 33.39 - Gint hr_gint_to_hR 0.49 52 0.01 2.18 - HSolverLCAO hamiltSolvePsiK 1.67 312 0.01 7.49 - DiagoElpa elpa_solve 1.32 312 0.00 5.90 - LCAO_domain dm2rho 5.52 52 0.11 24.69 - Gint cal_gint_rho 5.48 52 0.11 24.53 - Gint dm_2d_to_gint 0.42 58 0.01 1.88 - ESolver_KS_LCAO after_scf 0.22 6 0.04 1.01 - ESolver_KS_LCAO cal_force 4.10 6 0.68 18.37 - Force_Stress_LCAO getForceStress 4.10 6 0.68 18.37 - Forces cal_force_cc 0.26 6 0.04 1.17 - Forces cal_force_scc 0.26 6 0.04 1.18 - Stress stress_loc 0.79 6 0.13 3.53 - Stress stress_cc 1.02 6 0.17 4.59 - Nonlocal cal_force_stress 0.31 6 0.05 1.40 - Gint cal_gint_fvl 1.26 6 0.21 5.65 --------------------------------------------------------------------- - - - START Time : Tue Jun 30 13:53:17 2026 - FINISH Time : Tue Jun 30 13:53:40 2026 - TOTAL Time : 23 - SEE INFORMATION IN : OUT.CaOMgO/ diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/3/str.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/3/str.out deleted file mode 100644 index 05ccf03c7cc..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/3/str.out +++ /dev/null @@ -1,10 +0,0 @@ -4.194000 0.000000 0.000000 -0.000000 4.194000 0.000000 -0.000000 0.000000 4.194000 -0.000000 -0.500000 0.500000 --0.000000 0.500000 0.500000 --1.000000 0.000000 0.000000 --0.500000 0.000000 0.500000 Mg --1.000000 0.000000 0.500000 O --1.000000 0.000000 1.000000 Ca --0.500000 0.000000 1.000000 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/3/str_relax.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/3/str_relax.out deleted file mode 100644 index 208a3f6dd70..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/3/str_relax.out +++ /dev/null @@ -1,10 +0,0 @@ -0 -2.30292218 2.30292218 -0 2.30292218 2.30292218 --4.60547201 0 -0 -1 0 0 -0 1 0 -0 0 1 -0 0 0 Ca -0.5 0.5 0.5 Mg -0.5 0.5 0 O -0 0 0.5 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/6/INPUT b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/6/INPUT deleted file mode 100644 index d97a6af3930..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/6/INPUT +++ /dev/null @@ -1,9 +0,0 @@ -INPUT_PARAMETERS -suffix CaOMgO -calculation cell-relax -ecutwfc 100 -basis_type lcao -kspacing 0.5 -scf_nmax 100 -pseudo_dir ../../../../../tests/PP_ORB/PP -orbital_dir ../../../../../tests/PP_ORB/ORB diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/6/KPT b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/6/KPT deleted file mode 100644 index ec8b92e8b76..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/6/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -2 3 3 0 0 0 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/6/STRU b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/6/STRU deleted file mode 100644 index e0b77902e27..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/6/STRU +++ /dev/null @@ -1,38 +0,0 @@ -ATOMIC_SPECIES -Ca 40.078 Ca.upf -Mg 24.305 Mg.PD04.PBE.UPF -O 15.999 O.upf - -NUMERICAL_ORBITAL -Ca_gga_10au_100Ry_4s2p1d.orb -Mg_gga_9au_100Ry_2s1p.orb -O_gga_6au_100Ry_2s2p1d.orb - -LATTICE_CONSTANT -1.889726 - -LATTICE_VECTORS --2.097000000 2.097000000 -4.194000000 --4.194000000 -2.097000000 -2.097000000 -2.097000000 2.097000000 4.194000000 - -ATOMIC_POSITIONS -Direct - -Ca -0.0 -2 -0.666666667 0.666666667 1.000000000 1 1 1 -0.333333333 0.333333333 1.000000000 1 1 1 - -Mg -0.0 -1 -1.000000000 1.000000000 1.000000000 1 1 1 - -O -0.0 -3 -0.833333333 0.333333333 0.500000000 1 1 1 -0.500000000 1.000000000 0.500000000 1 1 1 -0.166666667 0.666666667 0.500000000 1 1 1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/6/energy b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/6/energy deleted file mode 100644 index ccf6e27f3c0..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/6/energy +++ /dev/null @@ -1 +0,0 @@ --3493.5882213427557872 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/6/log.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/6/log.out deleted file mode 100644 index 893c44b5a97..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/6/log.out +++ /dev/null @@ -1,488 +0,0 @@ - - ABACUS v3.11.0-beta.4 - - Atomic-orbital Based Ab-initio Computation at UStc - - Website: http://abacus.ustc.edu.cn/ - Documentation: https://abacus.deepmodeling.com/ - Repository: https://github.com/abacusmodeling/abacus-develop - https://github.com/deepmodeling/abacus-develop - Commit: unknown - - Tue Jun 30 13:53:50 2026 - MAKE THE DIR : OUT.CaOMgO/ - RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz (x2) - WARNING: some of potential function is set to zero cause of less than 1e-30. - WARNING: some of potential function is set to zero cause of less than 1e-30. - WARNING: some of potential function is set to zero cause of less than 1e-30. - -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - Warning: the number of valence electrons in pseudopotential > 2 for Ca: [Ar] 4s2 - Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. - If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - - UNIFORM GRID DIM : 64 * 64 * 64 - UNIFORM GRID DIM(BIG): 16 * 16 * 16 - DONE(0.223795 SEC) : SYMMETRY - DONE(0.223893 SEC) : SETUP UNITCELL - DONE(0.362275 SEC) : INIT K-POINTS - ---------------------------------------------------------------- - Cell relaxation calculations - ---------------------------------------------------------------- - SPIN KPOINTS PROCESSES THREADS/PROC THREADS/TOTAL - 1 10 24 1 24 - ---------------------------------------------------------------- - Use Systematically Improvable Atomic bases - ---------------------------------------------------------------- - TOTAL NBASE 74 - ELEMENT ORBITALS NBASE NATOM - Ca 4s2p1d-10au 15 2 - Mg 2s1p-9au 5 1 - O 2s2p1d-6au 13 3 - ---------------------------------------------------------------- - Initial plane wave basis and FFT box - ---------------------------------------------------------------- - DONE(0.369444 SEC) : INIT PLANEWAVE - START CHARGE : ATOMIC - DONE(1.01615 SEC) : CHARGE - DONE(1.04975 SEC) : POTENTIALS - - ================================================================ - RELAX STEP: 1 (CELL_CHANGE# 1 IONS_CHANGE# 1) - ================================================================ - DONE(1.26261 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.48168771e+03 0.00000000e+00 1.4037e-01 1.83 - GE2 -3.48546869e+03 -3.78098169e+00 1.3001e-01 1.77 - GE3 -3.48947909e+03 -4.01040363e+00 1.7161e-02 1.72 - GE4 -3.48946675e+03 1.23430550e-02 7.2078e-03 1.74 - GE5 -3.48947601e+03 -9.25679322e-03 1.3024e-03 1.74 - GE6 -3.48947629e+03 -2.77172332e-04 5.2983e-04 1.73 - GE7 -3.48947632e+03 -3.71033979e-05 1.5410e-04 1.79 - GE8 -3.48947633e+03 -5.24572997e-06 3.6575e-05 1.71 - GE9 -3.48947633e+03 -5.18878030e-08 1.0649e-05 1.71 - GE10 -3.48947633e+03 -1.79520306e-08 7.7966e-07 1.83 - GE11 -3.48947633e+03 -7.96596222e-11 5.4946e-08 1.71 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 783.5865363173 -0.0000000000 -9.6979856947 - -0.0000000000 793.9807920361 0.0000000000 - -9.6979856947 -0.0000000000 783.5865363173 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 787.051288 kbar - ETOT DIFF (eV) : 0.000000 - LARGEST GRAD (eV/Angstrom) : 2.114580 - DONE(22.697296 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 2 (CELL_CHANGE# 2 IONS_CHANGE# 1) - ================================================================ - DONE(22.789499 SEC) : LOCAL POTENTIAL - DONE(22.836711 SEC) : SYMMETRY - DONE(22.837073 SEC) : INIT K-POINTS - DONE(23.159376 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49331982e+03 0.00000000e+00 1.2596e-02 1.33 - GE2 -3.49335563e+03 -3.58043030e-02 2.8578e-03 1.17 - GE3 -3.49335623e+03 -6.05503862e-04 1.3851e-03 1.18 - GE4 -3.49335697e+03 -7.39264119e-04 7.6886e-04 1.20 - GE5 -3.49335714e+03 -1.71311608e-04 1.3705e-04 1.29 - GE6 -3.49335715e+03 -4.34416016e-06 6.2488e-05 1.19 - GE7 -3.49335715e+03 -1.42237979e-06 1.0193e-05 1.20 - GE8 -3.49335715e+03 -6.99612565e-09 1.9813e-06 1.19 - GE9 -3.49335715e+03 -6.34183400e-11 2.4200e-07 1.40 - GE10 -3.49335715e+03 -3.86697195e-12 2.1590e-08 1.19 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 103.2345938829 0.0000000000 1.7881560937 - 0.0000000000 122.4118824660 0.0000000000 - 1.7881560937 0.0000000000 103.2345938829 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 109.627023 kbar - ETOT DIFF (eV) : -3.880821 - LARGEST GRAD (eV/Angstrom) : 0.581304 - DONE(37.904012 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 3 (CELL_CHANGE# 3 IONS_CHANGE# 1) - ================================================================ - DONE(37.996421 SEC) : LOCAL POTENTIAL - DONE(38.044140 SEC) : SYMMETRY - DONE(38.044497 SEC) : INIT K-POINTS - DONE(38.361576 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49351353e+03 0.00000000e+00 1.0293e-02 1.17 - GE2 -3.49353586e+03 -2.23309699e-02 2.4382e-03 1.18 - GE3 -3.49353630e+03 -4.41305906e-04 1.3723e-03 1.10 - GE4 -3.49353713e+03 -8.21865092e-04 5.5195e-04 1.06 - GE5 -3.49353721e+03 -8.23617153e-05 8.1390e-05 1.07 - GE6 -3.49353721e+03 -5.69753460e-07 1.2655e-05 1.06 - GE7 -3.49353721e+03 -5.46789834e-09 3.6943e-06 1.06 - GE8 -3.49353721e+03 -1.74323096e-09 2.6135e-06 1.07 - GE9 -3.49353721e+03 -1.27996772e-09 2.2200e-07 1.07 - GE10 -3.49353721e+03 -3.86697195e-12 2.0361e-08 1.11 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 26.0481690174 -0.0000000000 2.5641338442 - -0.0000000000 44.0715136824 -0.0000000000 - 2.5641338442 -0.0000000000 26.0481690174 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 32.055951 kbar - ETOT DIFF (eV) : -0.180061 - LARGEST GRAD (eV/Angstrom) : 0.388090 - DONE(51.638572 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 4 (CELL_CHANGE# 4 IONS_CHANGE# 1) - ================================================================ - DONE(51.731382 SEC) : LOCAL POTENTIAL - DONE(51.778817 SEC) : SYMMETRY - DONE(51.779186 SEC) : INIT K-POINTS - DONE(52.089361 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49341481e+03 0.00000000e+00 3.2981e-03 1.01 - GE2 -3.49341718e+03 -2.36370415e-03 2.8038e-03 0.92 - GE3 -3.49341853e+03 -1.35489452e-03 5.1237e-04 0.92 - GE4 -3.49341854e+03 -1.22958300e-05 1.0921e-04 0.92 - GE5 -3.49341854e+03 -1.62969047e-06 2.6893e-05 0.91 - GE6 -3.49341854e+03 -1.49710592e-07 1.9064e-05 0.91 - GE7 -3.49341854e+03 -9.32945653e-08 3.3345e-06 0.91 - GE8 -3.49341854e+03 -1.07347141e-09 5.9987e-07 0.91 - GE9 -3.49341854e+03 -7.73394390e-12 6.9168e-08 0.91 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -81.8152209755 0.0000000000 3.5302201374 - 0.0000000000 -66.7480449051 -0.0000000000 - 3.5302201374 0.0000000000 -81.8152209755 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -76.792829 kbar - ETOT DIFF (eV) : 0.118665 - LARGEST GRAD (eV/Angstrom) : 0.131619 - DONE(62.562816 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 5 (CELL_CHANGE# 5 IONS_CHANGE# 1) - ================================================================ - DONE(62.655172 SEC) : LOCAL POTENTIAL - DONE(62.702441 SEC) : SYMMETRY - DONE(62.702796 SEC) : INIT K-POINTS - DONE(63.017392 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49352946e+03 0.00000000e+00 9.9646e-03 1.12 - GE2 -3.49355245e+03 -2.29918854e-02 7.1672e-03 1.01 - GE3 -3.49356273e+03 -1.02791622e-02 1.3433e-03 1.01 - GE4 -3.49356274e+03 -1.03135839e-05 3.9598e-04 1.01 - GE5 -3.49356276e+03 -2.51036859e-05 7.2199e-05 1.02 - GE6 -3.49356276e+03 -4.32683999e-07 3.8293e-05 1.02 - GE7 -3.49356276e+03 -4.52494496e-07 1.1601e-05 1.02 - GE8 -3.49356276e+03 -2.47973443e-08 1.6429e-06 1.03 - GE9 -3.49356276e+03 -4.40834802e-11 2.3617e-07 1.01 - GE10 -3.49356276e+03 -3.09357756e-12 1.8571e-08 1.02 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -13.2102108744 0.0000000000 2.9634168892 - 0.0000000000 4.0023798448 -0.0000000000 - 2.9634168892 -0.0000000000 -13.2102108744 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -7.472681 kbar - ETOT DIFF (eV) : -0.144218 - LARGEST GRAD (eV/Angstrom) : 0.283465 - DONE(75.537849 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 6 (CELL_CHANGE# 6 IONS_CHANGE# 1) - ================================================================ - DONE(75.630600 SEC) : LOCAL POTENTIAL - DONE(75.677855 SEC) : SYMMETRY - DONE(75.678224 SEC) : INIT K-POINTS - DONE(75.992344 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49356346e+03 0.00000000e+00 4.8587e-03 1.15 - GE2 -3.49356894e+03 -5.48475685e-03 3.2842e-03 1.03 - GE3 -3.49357131e+03 -2.36152972e-03 6.4036e-04 1.02 - GE4 -3.49357131e+03 -2.42222096e-06 2.1158e-04 1.02 - GE5 -3.49357131e+03 -6.60852513e-06 5.4704e-05 1.02 - GE6 -3.49357131e+03 -9.06931759e-07 3.1653e-05 1.02 - GE7 -3.49357132e+03 -2.51180710e-07 4.5951e-06 1.03 - GE8 -3.49357132e+03 -1.90719057e-09 7.8286e-07 1.03 - GE9 -3.49357132e+03 -1.08275215e-11 1.0570e-07 1.02 - GE10 -3.49357132e+03 3.09357756e-12 7.8770e-09 1.03 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -10.7685532998 0.0000000000 2.6268115107 - 0.0000000000 2.7423823359 0.0000000000 - 2.6268115107 0.0000000000 -10.7685532998 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -6.264908 kbar - ETOT DIFF (eV) : -0.008553 - LARGEST GRAD (eV/Angstrom) : 0.235610 - DONE(88.645624 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 7 (CELL_CHANGE# 7 IONS_CHANGE# 1) - ================================================================ - DONE(88.738183 SEC) : LOCAL POTENTIAL - DONE(88.785445 SEC) : SYMMETRY - DONE(88.785833 SEC) : INIT K-POINTS - DONE(89.101036 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49358527e+03 0.00000000e+00 2.0608e-03 1.14 - GE2 -3.49358619e+03 -9.25013110e-04 8.1363e-04 1.02 - GE3 -3.49358636e+03 -1.68349987e-04 4.2227e-04 1.02 - GE4 -3.49358641e+03 -5.02941558e-05 8.4423e-05 1.03 - GE5 -3.49358641e+03 -1.67500829e-06 4.8254e-05 1.03 - GE6 -3.49358641e+03 -7.97327853e-07 1.3919e-05 1.02 - GE7 -3.49358641e+03 -3.58924603e-08 2.2863e-06 1.02 - GE8 -3.49358641e+03 -3.30239405e-10 3.0543e-07 1.02 - GE9 -3.49358641e+03 -4.64036634e-12 2.6818e-08 1.03 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -2.4603865915 0.0000000000 1.5959266820 - 0.0000000000 -0.8760077927 0.0000000000 - 1.5959266820 0.0000000000 -2.4603865915 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -1.932260 kbar - ETOT DIFF (eV) : -0.015096 - LARGEST GRAD (eV/Angstrom) : 0.084454 - DONE(100.708883 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 8 (CELL_CHANGE# 8 IONS_CHANGE# 1) - ================================================================ - DONE(100.801563 SEC) : LOCAL POTENTIAL - DONE(100.848824 SEC) : SYMMETRY - DONE(100.849188 SEC) : INIT K-POINTS - DONE(101.164813 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49358445e+03 0.00000000e+00 3.0180e-03 1.14 - GE2 -3.49358635e+03 -1.90121831e-03 1.2457e-03 1.02 - GE3 -3.49358679e+03 -4.33983034e-04 6.0660e-04 1.03 - GE4 -3.49358689e+03 -9.95531666e-05 1.2079e-04 1.03 - GE5 -3.49358689e+03 -3.28147914e-06 7.7198e-05 1.03 - GE6 -3.49358689e+03 -2.00867770e-06 1.9399e-05 1.04 - GE7 -3.49358689e+03 -6.58924287e-08 3.2618e-06 1.04 - GE8 -3.49358689e+03 -6.43464133e-10 4.2469e-07 1.03 - GE9 -3.49358689e+03 -1.08275215e-11 3.5893e-08 1.04 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -1.7174274726 0.0000000000 1.0354003486 - 0.0000000000 0.7233886154 -0.0000000000 - 1.0354003486 0.0000000000 -1.7174274726 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.903822 kbar - ETOT DIFF (eV) : -0.000480 - LARGEST GRAD (eV/Angstrom) : 0.074007 - DONE(112.865801 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 9 (CELL_CHANGE# 9 IONS_CHANGE# 1) - ================================================================ - DONE(112.958246 SEC) : LOCAL POTENTIAL - DONE(113.005516 SEC) : SYMMETRY - DONE(113.005868 SEC) : INIT K-POINTS - DONE(113.322801 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49358730e+03 0.00000000e+00 2.5276e-04 1.13 - GE2 -3.49358731e+03 -5.07734809e-06 1.1214e-04 1.03 - GE3 -3.49358731e+03 -5.37966641e-06 5.1938e-05 1.03 - GE4 -3.49358732e+03 -6.32212791e-07 6.1310e-06 1.02 - GE5 -3.49358732e+03 -6.49264591e-09 3.7289e-06 1.04 - GE6 -3.49358732e+03 -3.96132607e-09 1.2950e-06 1.02 - GE7 -3.49358732e+03 -2.85382530e-10 1.9735e-07 1.23 - GE8 -3.49358732e+03 -2.32018317e-12 4.6221e-08 1.07 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -0.1145737901 0.0000000000 -0.1710508393 - 0.0000000000 4.1651643225 -0.0000000000 - -0.1710508393 -0.0000000000 -0.1145737901 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 1.312006 kbar - ETOT DIFF (eV) : -0.000424 - LARGEST GRAD (eV/Angstrom) : 0.051602 - DONE(124.197061 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 10 (CELL_CHANGE# 10 IONS_CHANGE# 1) - ================================================================ - DONE(124.289926 SEC) : LOCAL POTENTIAL - DONE(124.337084 SEC) : SYMMETRY - DONE(124.337398 SEC) : INIT K-POINTS - DONE(124.651592 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49358780e+03 0.00000000e+00 3.8876e-04 1.24 - GE2 -3.49358780e+03 7.77153087e-08 2.3724e-04 1.03 - GE3 -3.49358783e+03 -3.10578350e-05 7.9734e-05 1.04 - GE4 -3.49358783e+03 -9.42177662e-07 1.6199e-05 1.04 - GE5 -3.49358783e+03 -6.36604124e-08 8.2295e-06 1.04 - GE6 -3.49358783e+03 -1.50672695e-08 1.8476e-06 1.16 - GE7 -3.49358783e+03 -2.98530235e-10 1.7443e-07 1.04 - GE8 -3.49358783e+03 0.00000000e+00 1.0688e-08 1.04 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -0.5144182987 -0.0000000000 -0.0085823318 - -0.0000000000 2.2318727587 0.0000000000 - -0.0085823318 0.0000000000 -0.5144182987 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.401012 kbar - ETOT DIFF (eV) : -0.000519 - LARGEST GRAD (eV/Angstrom) : 0.035054 - DONE(135.656369 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 11 (CELL_CHANGE# 11 IONS_CHANGE# 1) - ================================================================ - DONE(135.748525 SEC) : LOCAL POTENTIAL - DONE(135.795564 SEC) : SYMMETRY - DONE(135.795893 SEC) : INIT K-POINTS - DONE(136.115295 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49358815e+03 0.00000000e+00 6.2349e-05 1.13 - GE2 -3.49358815e+03 -7.94485629e-07 2.7432e-05 1.03 - GE3 -3.49358815e+03 -2.50326882e-07 1.1730e-05 1.03 - GE4 -3.49358815e+03 -3.43858880e-08 2.6757e-06 1.02 - GE5 -3.49358815e+03 -1.61794106e-09 1.8882e-06 1.14 - GE6 -3.49358815e+03 -1.14153012e-09 3.6210e-07 1.03 - GE7 -3.49358815e+03 -1.93348598e-11 6.3493e-08 1.03 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -0.9686106705 -0.0000000000 0.1840294690 - -0.0000000000 -0.0287870045 0.0000000000 - 0.1840294690 -0.0000000000 -0.9686106705 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -0.655336 kbar - ETOT DIFF (eV) : -0.000314 - LARGEST GRAD (eV/Angstrom) : 0.015454 - DONE(145.860867 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 12 (CELL_CHANGE# 12 IONS_CHANGE# 1) - ================================================================ - DONE(145.961709 SEC) : LOCAL POTENTIAL - DONE(146.008773 SEC) : SYMMETRY - DONE(146.009115 SEC) : INIT K-POINTS - DONE(146.316076 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49358815e+03 0.00000000e+00 3.4808e-04 1.15 - GE2 -3.49358818e+03 -2.58445304e-05 1.6791e-04 1.04 - GE3 -3.49358819e+03 -8.89743378e-06 6.2177e-05 1.04 - GE4 -3.49358819e+03 -7.75737775e-07 1.4396e-05 1.10 - GE5 -3.49358819e+03 -4.48460471e-08 1.0222e-05 1.09 - GE6 -3.49358819e+03 -3.42551843e-08 2.0503e-06 1.04 - GE7 -3.49358819e+03 -6.05567808e-10 3.4086e-07 1.04 - GE8 -3.49358819e+03 -5.41376073e-12 3.8069e-08 1.05 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - -0.0643603133 0.0000000000 0.1309220925 - 0.0000000000 0.5733481121 0.0000000000 - 0.1309220925 0.0000000000 -0.0643603133 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.148209 kbar - ETOT DIFF (eV) : -0.000037 - LARGEST GRAD (eV/Angstrom) : 0.012883 - DONE(157.131433 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 13 (CELL_CHANGE# 13 IONS_CHANGE# 1) - ================================================================ - DONE(157.224140 SEC) : LOCAL POTENTIAL - DONE(157.271595 SEC) : SYMMETRY - DONE(157.271963 SEC) : INIT K-POINTS - DONE(157.587528 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49358819e+03 0.00000000e+00 2.7202e-05 1.14 - GE2 -3.49358819e+03 -1.12723006e-07 8.4749e-06 1.03 - GE3 -3.49358819e+03 -1.55684291e-08 5.5419e-06 1.10 - GE4 -3.49358819e+03 -1.28360267e-08 1.2113e-06 1.06 - GE5 -3.49358819e+03 -3.82056829e-10 3.4085e-07 1.04 - GE6 -3.49358819e+03 -2.70688037e-11 1.8865e-07 1.04 - GE7 -3.49358819e+03 -2.32018317e-12 3.6045e-08 1.04 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 0.4635818109 0.0000000000 0.1000248463 - 0.0000000000 0.9242276362 -0.0000000000 - 0.1000248463 0.0000000000 0.4635818109 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.617130 kbar - ETOT DIFF (eV) : -0.000005 - LARGEST GRAD (eV/Angstrom) : 0.011382 - DONE(167.372009 SEC) : SETUP UNITCELL - - ================================================================ - RELAX STEP: 14 (CELL_CHANGE# 14 IONS_CHANGE# 1) - ================================================================ - DONE(167.464751 SEC) : LOCAL POTENTIAL - DONE(167.511822 SEC) : SYMMETRY - DONE(167.512156 SEC) : INIT K-POINTS - DONE(167.826055 SEC) : INIT SCF - ITER ETOT/eV EDIFF/eV DRHO TIME/s - GE1 -3.49358822e+03 0.00000000e+00 8.0664e-05 1.14 - GE2 -3.49358822e+03 -1.61772529e-06 4.4545e-05 1.03 - GE3 -3.49358822e+03 -5.24652966e-07 1.1966e-05 1.11 - GE4 -3.49358822e+03 -1.84392691e-08 3.5796e-06 1.05 - GE5 -3.49358822e+03 -1.98685019e-09 7.6490e-07 1.03 - GE6 -3.49358822e+03 -1.12142187e-10 4.6510e-07 1.03 - GE7 -3.49358822e+03 -6.26449456e-11 8.7701e-08 1.04 - ---------------------------------------------------------------- - Stress_x Stress_y Stress_z - ---------------------------------------------------------------- - 0.1075210194 0.0000000000 0.0468824422 - 0.0000000000 0.2774524362 -0.0000000000 - 0.0468824422 -0.0000000000 0.1075210194 - ---------------------------------------------------------------- - TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): 0.164165 kbar - ETOT DIFF (eV) : -0.000030 - LARGEST GRAD (eV/Angstrom) : 0.005472 - - ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Geometry relaxation thresholds are reached within 13 steps. - ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - - TIME STATISTICS ------------------------------------------------------------------ - CLASS_NAME NAME TIME/s CALLS AVG/s PER/% ------------------------------------------------------------------ - total 177.62 145 1.22 100.00 - Driver atomic_world 177.62 1 177.62 100.00 - Charge atomic_rho 2.62 28 0.09 1.47 - Relax_Driver relax_driver 176.57 1 176.57 99.41 - ESolver_KS runner 145.88 14 10.42 82.13 - ESolver_KS_LCAO before_scf 6.13 14 0.44 3.45 - Potential cal_veff 1.97 137 0.01 1.11 - XC_Functional v_xc 2.06 165 0.01 1.16 - HSolverLCAO solve 134.32 123 1.09 75.63 - HamiltLCAO updateHk 67.39 1230 0.05 37.94 - OperatorLCAO init 67.39 6150 0.01 37.94 - Veff contributeHR 65.88 123 0.54 37.09 - Gint cal_gint_vl 65.87 123 0.54 37.09 - Gint hr_gint_to_hR 9.23 123 0.08 5.20 - HSolverLCAO hamiltSolvePsiK 11.46 1230 0.01 6.45 - DiagoElpa elpa_solve 9.65 1230 0.01 5.43 - LCAO_domain dm2rho 54.47 123 0.44 30.67 - Gint cal_gint_rho 48.92 123 0.40 27.54 - Gint dm_2d_to_gint 1.92 137 0.01 1.08 - ESolver_KS_LCAO cal_force 30.65 14 2.19 17.26 - Force_Stress_LCAO getForceStress 30.65 14 2.19 17.26 - Stress stress_loc 5.26 14 0.38 2.96 - Stress stress_cc 6.75 14 0.48 3.80 - Gint cal_gint_fvl 11.98 14 0.86 6.74 ------------------------------------------------------------------ - - - START Time : Tue Jun 30 13:53:50 2026 - FINISH Time : Tue Jun 30 13:56:47 2026 - TOTAL Time : 177 - SEE INFORMATION IN : OUT.CaOMgO/ diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/6/str.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/6/str.out deleted file mode 100644 index d2534a4169f..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/6/str.out +++ /dev/null @@ -1,12 +0,0 @@ -4.194000 0.000000 0.000000 -0.000000 4.194000 0.000000 -0.000000 0.000000 4.194000 --0.500000 0.500000 -1.000000 --1.000000 -0.500000 -0.500000 -0.500000 0.500000 1.000000 --1.000000 0.500000 -0.500000 Mg --0.500000 0.500000 -0.500000 O --0.500000 0.500000 -0.000000 Ca --1.000000 -0.000000 -0.500000 O -0.000000 0.500000 0.500000 Ca --0.500000 0.000000 0.000000 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/6/str_relax.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/6/str_relax.out deleted file mode 100644 index a28ee7b63ff..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/6/str_relax.out +++ /dev/null @@ -1,12 +0,0 @@ --2.32974791 2.35484336 -4.64799934 --4.64799934 -2.35484336 -2.32974791 -2.32974791 2.35484336 4.64799934 -1 0 0 -0 1 0 -0 0 1 -0.6655779721 0.6655779721 0 Ca -0.3344220279 0.3344220279 0 Ca -0 0 0 Mg -0.8464498726 0.3464498726 0.5 O -0.5 0 0.5 O -0.1535501274 0.6535501274 0.5 O diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/abacus.wrap b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/abacus.wrap deleted file mode 100644 index 525a9094bb6..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/abacus.wrap +++ /dev/null @@ -1,11 +0,0 @@ -# ========== ABACUS INPUT 参数 ========== -INPUT_PARAMETERS -suffix CaOMgO -calculation cell-relax -ecutwfc 100 -basis_type lcao -kspacing 0.5 -scf_nmax 100 -# ... 其他参数 ... -pseudo_dir ../../../../../tests/PP_ORB/PP -orbital_dir ../../../../../tests/PP_ORB/ORB \ No newline at end of file diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/clusters.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/clusters.out deleted file mode 100644 index 7985479a36d..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/clusters.out +++ /dev/null @@ -1,15 +0,0 @@ -1 -0.000000 -0 - -1 -0.000000 -1 -1.000000 1.000000 1.000000 - -6 -2.965606 -2 -1.000000 1.000000 1.000000 -0.500000 1.000000 1.500000 - diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/eci.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/eci.out deleted file mode 100644 index 17bcc77779c..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/eci.out +++ /dev/null @@ -1,3 +0,0 @@ -0.130321 -0.007168 --0.022996 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/fit.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/fit.out deleted file mode 100644 index 0f365ea03da..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/fit.out +++ /dev/null @@ -1,5 +0,0 @@ -0.000000 0.000000 -0.014824 0.014824 1.000000 0 -1.000000 -0.000000 -0.000488 0.000488 1.000000 1 -0.500000 0.097742 0.130321 -0.032579 1.000000 2 -0.500000 0.236588 0.176314 0.060275 1.000000 3 -0.333333 0.100254 0.143263 -0.043009 1.000000 6 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/gs.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/gs.out deleted file mode 100644 index 36c0de1c90f..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/gs.out +++ /dev/null @@ -1,2 +0,0 @@ -0.000000 0.000000 -0.014824 0 -1.000000 -0.000000 -0.000488 1 diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/gs_str.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/gs_str.out deleted file mode 100644 index 48d5f0ea430..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/gs_str.out +++ /dev/null @@ -1,20 +0,0 @@ -4.194000 0.000000 0.000000 -0.000000 4.194000 0.000000 -0.000000 0.000000 4.194000 -0.500000 -0.000000 0.500000 -0.500000 0.500000 0.000000 -0.000000 0.500000 0.500000 -1.000000 1.000000 1.000000 Ca -0.500000 0.500000 0.500000 O -end - -4.194000 0.000000 0.000000 -0.000000 4.194000 0.000000 -0.000000 0.000000 4.194000 -0.500000 -0.000000 0.500000 -0.500000 0.500000 0.000000 -0.000000 0.500000 0.500000 -1.000000 1.000000 1.000000 Mg -0.500000 0.500000 0.500000 O -end - diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/lat.in b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/lat.in deleted file mode 100644 index 107cb49449c..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/lat.in +++ /dev/null @@ -1,6 +0,0 @@ -4.194 4.194 4.194 90.0000 90.0000 90.0000 -0.0 0.5 0.5 -0.5 0.0 0.5 -0.5 0.5 0.0 -0.00 0.00 0.00 Ca,Mg -0.50 0.50 0.50 O \ No newline at end of file diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/predstr.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/predstr.out deleted file mode 100644 index 0f7c5318f4a..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/predstr.out +++ /dev/null @@ -1,6 +0,0 @@ -0.333333 0.000000 0.081939 ? u -0.666667 0.000000 0.086718 ? u -0.666667 0.000000 0.148041 ? u -0.333333 0.000000 0.112601 ? u -0.666667 0.000000 0.117380 ? u -0.250000 0.000000 0.057748 ? u diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/ref_energy.out b/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/ref_energy.out deleted file mode 100644 index 93156c2d6cc..00000000000 --- a/interfaces/ATAT_interface/examples/CaO-MgO_pollmach/ref_energy.out +++ /dev/null @@ -1,2 +0,0 @@ --1506.9 --480.092 diff --git a/interfaces/ATAT_interface/examples/abacus.wrap b/interfaces/ATAT_interface/examples/abacus.wrap new file mode 100644 index 00000000000..d99a0d1ef46 --- /dev/null +++ b/interfaces/ATAT_interface/examples/abacus.wrap @@ -0,0 +1,15 @@ +# ========== ABACUS INPUT parameters ========== +INPUT_PARAMETERS +suffix CaOMgO +calculation cell-relax +ecutwfc 100 +basis_type lcao +kspacing 0.5 +scf_nmax 100 +# ... other parameters ... +pseudo_dir ../../../../tests/PP_ORB +orbital_dir ../../../../tests/PP_ORB + +# Ca only has one set of PP&ORB that can be automatically searched, while Mg and O have multiple PP&ORB that need to be specified +species Mg - Mg_ONCV_PBE-1.0.upf Mg_gga_8au_100Ry_4s2p1d.orb +species O - O_ONCV_PBE-1.0.upf O_gga_8au_100Ry_2s2p1d.orb \ No newline at end of file diff --git a/interfaces/ATAT_interface/examples/CaO-MgO_maps/lat.in b/interfaces/ATAT_interface/examples/lat.in similarity index 100% rename from interfaces/ATAT_interface/examples/CaO-MgO_maps/lat.in rename to interfaces/ATAT_interface/examples/lat.in From f6219dfe7fd3e0b0825885f1edfb4ef53d9af265 Mon Sep 17 00:00:00 2001 From: Zanthoxylum Date: Thu, 2 Jul 2026 11:14:45 +0800 Subject: [PATCH 5/5] feat: update the validation of .orb/.upf extensions --- interfaces/ATAT_interface/runstruct_abacus | 4 +- tests/PP_ORB/{PP => }/Ca.upf | 0 .../{ORB => }/Ca_gga_10au_100Ry_4s2p1d.orb | 0 tests/PP_ORB/ORB/Mg_gga_9au_100Ry_2s1p.orb | 696 ---- tests/PP_ORB/ORB/O_gga_6au_100Ry_2s2p1d.orb | 778 ---- tests/PP_ORB/PP/Mg.PD04.PBE.UPF | 3501 ----------------- tests/PP_ORB/PP/O.upf | 2681 ------------- 7 files changed, 2 insertions(+), 7658 deletions(-) rename tests/PP_ORB/{PP => }/Ca.upf (100%) rename tests/PP_ORB/{ORB => }/Ca_gga_10au_100Ry_4s2p1d.orb (100%) delete mode 100644 tests/PP_ORB/ORB/Mg_gga_9au_100Ry_2s1p.orb delete mode 100644 tests/PP_ORB/ORB/O_gga_6au_100Ry_2s2p1d.orb delete mode 100644 tests/PP_ORB/PP/Mg.PD04.PBE.UPF delete mode 100644 tests/PP_ORB/PP/O.upf diff --git a/interfaces/ATAT_interface/runstruct_abacus b/interfaces/ATAT_interface/runstruct_abacus index cc2d7bc0aa4..4c9a9b8451b 100644 --- a/interfaces/ATAT_interface/runstruct_abacus +++ b/interfaces/ATAT_interface/runstruct_abacus @@ -279,7 +279,7 @@ for elem in "${elements[@]}"; do matches=() while IFS= read -r f; do [ -n "$f" ] && matches+=("$f") - done < <(find "$pseudo_dir" -maxdepth 1 -type f -printf '%f\n' | grep -i "^${elem}[_\.\-]") + done < <(find "$pseudo_dir" -maxdepth 1 -type f -printf '%f\n' | grep -i "^${elem}[_\.\-]" | grep -i "\.upf$") nmatches=${#matches[@]} @@ -319,7 +319,7 @@ for elem in "${elements[@]}"; do matches=() while IFS= read -r f; do [ -n "$f" ] && matches+=("$f") - done < <(find "$orbital_dir" -maxdepth 1 -type f -printf '%f\n' | grep -i "^${elem}[_\.\-]") + done < <(find "$orbital_dir" -maxdepth 1 -type f -printf '%f\n' | grep -i "^${elem}[_\.\-]" | grep -i "\.orb$") nmatches=${#matches[@]} diff --git a/tests/PP_ORB/PP/Ca.upf b/tests/PP_ORB/Ca.upf similarity index 100% rename from tests/PP_ORB/PP/Ca.upf rename to tests/PP_ORB/Ca.upf diff --git a/tests/PP_ORB/ORB/Ca_gga_10au_100Ry_4s2p1d.orb b/tests/PP_ORB/Ca_gga_10au_100Ry_4s2p1d.orb similarity index 100% rename from tests/PP_ORB/ORB/Ca_gga_10au_100Ry_4s2p1d.orb rename to tests/PP_ORB/Ca_gga_10au_100Ry_4s2p1d.orb diff --git a/tests/PP_ORB/ORB/Mg_gga_9au_100Ry_2s1p.orb b/tests/PP_ORB/ORB/Mg_gga_9au_100Ry_2s1p.orb deleted file mode 100644 index 224d7cd38ed..00000000000 --- a/tests/PP_ORB/ORB/Mg_gga_9au_100Ry_2s1p.orb +++ /dev/null @@ -1,696 +0,0 @@ ---------------------------------------------------------------------------- -Element Mg -Energy Cutoff(Ry) 100 -Radius Cutoff(a.u.) 9 -Lmax 1 -Number of Sorbital--> 2 -Number of Porbital--> 1 ---------------------------------------------------------------------------- -SUMMARY END - -Mesh 901 -dr 0.01 - Type L N - 0 0 0 - 1.19820823834558e-01 1.19835647099913e-01 1.19880107893781e-01 1.19954179213273e-01 - 1.20057816066004e-01 1.20190955489024e-01 1.20353516575916e-01 1.20545400512625e-01 - 1.20766490622758e-01 1.21016652423219e-01 1.21295733691195e-01 1.21603564543621e-01 - 1.21939957530347e-01 1.22304707742362e-01 1.22697592936449e-01 1.23118373677753e-01 - 1.23566793501758e-01 1.24042579097190e-01 1.24545440511371e-01 1.25075071379520e-01 - 1.25631149179467e-01 1.26213335513158e-01 1.26821276416287e-01 1.27454602697251e-01 - 1.28112930306507e-01 1.28795860737303e-01 1.29502981458538e-01 1.30233866380381e-01 - 1.30988076353062e-01 1.31765159699040e-01 1.32564652778553e-01 1.33386080588307e-01 - 1.34228957392829e-01 1.35092787387780e-01 1.35977065394247e-01 1.36881277582798e-01 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1.55659354123390e-03 1.50085621190022e-03 - 1.44541426662302e-03 1.39029469184664e-03 1.33553066061153e-03 1.28116112032923e-03 - 1.22723034196855e-03 1.17378743450308e-03 1.12088582865215e-03 1.06858273409580e-03 - 1.01693857445348e-03 9.66016404390873e-04 9.15881313265636e-04 8.66599819724978e-04 - 8.18239261649819e-04 7.70867185776702e-04 7.24550741255720e-04 6.79356081274100e-04 - 6.35347776750738e-04 5.92588245929109e-04 5.51137203524414e-04 5.11051132860829e-04 - 4.72382784221485e-04 4.35180702390241e-04 3.99488786112432e-04 3.65345881935671e-04 - 3.32785414626295e-04 3.01835056071722e-04 2.72516434297375e-04 2.44844883943389e-04 - 2.18829239261205e-04 1.94471670396845e-04 1.71767563462257e-04 1.50705444603207e-04 - 1.31266948011460e-04 1.13426827567977e-04 9.71530115413842e-05 8.24066995311761e-05 - 6.91425006083871e-05 5.73086113857404e-05 4.68470325432539e-05 3.76938221358075e-05 - 2.97793838286927e-05 2.30287880475867e-05 1.73621238553423e-05 1.26948792527333e-05 - 8.93834745775361e-06 6.00005661305789e-06 3.78422027282308e-06 2.19220594771163e-06 - 1.12301889744654e-06 4.73798331067479e-07 1.40323117471383e-07 1.75240880860496e-08 - -0.00000000000000e+00 diff --git a/tests/PP_ORB/PP/Mg.PD04.PBE.UPF b/tests/PP_ORB/PP/Mg.PD04.PBE.UPF deleted file mode 100644 index ada0f37fe55..00000000000 --- a/tests/PP_ORB/PP/Mg.PD04.PBE.UPF +++ /dev/null @@ -1,3501 +0,0 @@ - - - - This pseudopotential file has been produced using the code - ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) - scalar-relativistic version 3.3.1 12/12/2017 by D. R. Hamann - The code is available through a link at URL www.mat-simresearch.com. - Documentation with the package provides a full discription of the - input data below. - - - While it is not required under the terms of the GNU GPL, it is - suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) - in any publication using these pseudopotentials. - - -# ATOM AND REFERENCE CONFIGURATION -# atsym z nc nv iexc psfile - Mg 12.00 3 1 4 upf -# -# n l f energy (Ha) - 1 0 2.00 - 2 0 2.00 - 2 1 6.00 - 3 0 2.00 -# -# PSEUDOPOTENTIAL AND OPTIMIZATION -# lmax - 1 -# -# l, rc, ep, ncon, nbas, qcut - 0 2.30000 -0.17292 4 7 3.10000 - 1 2.10000 -0.00000 4 7 5.10000 -# -# LOCAL POTENTIAL -# lloc, lpopt, rc(5), dvloc0 - 4 5 1.00000 0.00000 -# -# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs -# l, nproj, debl - 0 2 3.00000 - 1 2 2.90000 -# -# MODEL CORE CHARGE -# icmod, fcfact, rcfact - 3 4.00000 1.30000 -# -# LOG DERIVATIVE ANALYSIS -# epsh1, epsh2, depsh - -12.00 12.00 0.02 -# -# OUTPUT GRID -# rlmax, drl - 4.00 0.01 -# -# TEST CONFIGURATIONS -# ncnf - 0 -# nvcnf -# n l f - - - - - - - - - 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 - 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 - 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 - 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 - 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 - 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 - 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 - 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 - 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 - 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 - 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 - 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 - 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 - 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 - 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 - 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 - 1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500 - 1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 1.4300 - 1.4400 1.4500 1.4600 1.4700 1.4800 1.4900 1.5000 1.5100 - 1.5200 1.5300 1.5400 1.5500 1.5600 1.5700 1.5800 1.5900 - 1.6000 1.6100 1.6200 1.6300 1.6400 1.6500 1.6600 1.6700 - 1.6800 1.6900 1.7000 1.7100 1.7200 1.7300 1.7400 1.7500 - 1.7600 1.7700 1.7800 1.7900 1.8000 1.8100 1.8200 1.8300 - 1.8400 1.8500 1.8600 1.8700 1.8800 1.8900 1.9000 1.9100 - 1.9200 1.9300 1.9400 1.9500 1.9600 1.9700 1.9800 1.9900 - 2.0000 2.0100 2.0200 2.0300 2.0400 2.0500 2.0600 2.0700 - 2.0800 2.0900 2.1000 2.1100 2.1200 2.1300 2.1400 2.1500 - 2.1600 2.1700 2.1800 2.1900 2.2000 2.2100 2.2200 2.2300 - 2.2400 2.2500 2.2600 2.2700 2.2800 2.2900 2.3000 2.3100 - 2.3200 2.3300 2.3400 2.3500 2.3600 2.3700 2.3800 2.3900 - 2.4000 2.4100 2.4200 2.4300 2.4400 2.4500 2.4600 2.4700 - 2.4800 2.4900 2.5000 2.5100 2.5200 2.5300 2.5400 2.5500 - 2.5600 2.5700 2.5800 2.5900 2.6000 2.6100 2.6200 2.6300 - 2.6400 2.6500 2.6600 2.6700 2.6800 2.6900 2.7000 2.7100 - 2.7200 2.7300 2.7400 2.7500 2.7600 2.7700 2.7800 2.7900 - 2.8000 2.8100 2.8200 2.8300 2.8400 2.8500 2.8600 2.8700 - 2.8800 2.8900 2.9000 2.9100 2.9200 2.9300 2.9400 2.9500 - 2.9600 2.9700 2.9800 2.9900 3.0000 3.0100 3.0200 3.0300 - 3.0400 3.0500 3.0600 3.0700 3.0800 3.0900 3.1000 3.1100 - 3.1200 3.1300 3.1400 3.1500 3.1600 3.1700 3.1800 3.1900 - 3.2000 3.2100 3.2200 3.2300 3.2400 3.2500 3.2600 3.2700 - 3.2800 3.2900 3.3000 3.3100 3.3200 3.3300 3.3400 3.3500 - 3.3600 3.3700 3.3800 3.3900 3.4000 3.4100 3.4200 3.4300 - 3.4400 3.4500 3.4600 3.4700 3.4800 3.4900 3.5000 3.5100 - 3.5200 3.5300 3.5400 3.5500 3.5600 3.5700 3.5800 3.5900 - 3.6000 3.6100 3.6200 3.6300 3.6400 3.6500 3.6600 3.6700 - 3.6800 3.6900 3.7000 3.7100 3.7200 3.7300 3.7400 3.7500 - 3.7600 3.7700 3.7800 3.7900 3.8000 3.8100 3.8200 3.8300 - 3.8400 3.8500 3.8600 3.8700 3.8800 3.8900 3.9000 3.9100 - 3.9200 3.9300 3.9400 3.9500 3.9600 3.9700 3.9800 3.9900 - 4.0000 4.0100 4.0200 4.0300 4.0400 4.0500 4.0600 4.0700 - 4.0800 4.0900 4.1000 4.1100 4.1200 4.1300 4.1400 4.1500 - 4.1600 4.1700 4.1800 4.1900 4.2000 4.2100 4.2200 4.2300 - 4.2400 4.2500 4.2600 4.2700 4.2800 4.2900 4.3000 4.3100 - 4.3200 4.3300 4.3400 4.3500 4.3600 4.3700 4.3800 4.3900 - 4.4000 4.4100 4.4200 4.4300 4.4400 4.4500 4.4600 4.4700 - 4.4800 4.4900 4.5000 4.5100 4.5200 4.5300 4.5400 4.5500 - 4.5600 4.5700 4.5800 4.5900 4.6000 4.6100 4.6200 4.6300 - 4.6400 4.6500 4.6600 4.6700 4.6800 4.6900 4.7000 4.7100 - 4.7200 4.7300 4.7400 4.7500 4.7600 4.7700 4.7800 4.7900 - 4.8000 4.8100 4.8200 4.8300 4.8400 4.8500 4.8600 4.8700 - 4.8800 4.8900 4.9000 4.9100 4.9200 4.9300 4.9400 4.9500 - 4.9600 4.9700 4.9800 4.9900 5.0000 5.0100 5.0200 5.0300 - 5.0400 5.0500 5.0600 5.0700 5.0800 5.0900 5.1000 5.1100 - 5.1200 5.1300 5.1400 5.1500 5.1600 5.1700 5.1800 5.1900 - 5.2000 5.2100 5.2200 5.2300 5.2400 5.2500 5.2600 5.2700 - 5.2800 5.2900 5.3000 5.3100 5.3200 5.3300 5.3400 5.3500 - 5.3600 5.3700 5.3800 5.3900 5.4000 5.4100 5.4200 5.4300 - 5.4400 5.4500 5.4600 5.4700 5.4800 5.4900 5.5000 5.5100 - 5.5200 5.5300 5.5400 5.5500 5.5600 5.5700 5.5800 5.5900 - 5.6000 5.6100 5.6200 5.6300 5.6400 5.6500 5.6600 5.6700 - 5.6800 5.6900 5.7000 5.7100 5.7200 5.7300 5.7400 5.7500 - 5.7600 5.7700 5.7800 5.7900 5.8000 5.8100 5.8200 5.8300 - 5.8400 5.8500 5.8600 5.8700 5.8800 5.8900 5.9000 5.9100 - 5.9200 5.9300 5.9400 5.9500 5.9600 5.9700 5.9800 5.9900 - 6.0000 6.0100 6.0200 6.0300 6.0400 6.0500 6.0600 6.0700 - 6.0800 6.0900 6.1000 6.1100 6.1200 6.1300 6.1400 6.1500 - 6.1600 6.1700 6.1800 6.1900 6.2000 6.2100 6.2200 6.2300 - 6.2400 6.2500 6.2600 6.2700 6.2800 6.2900 6.3000 6.3100 - 6.3200 6.3300 6.3400 6.3500 6.3600 6.3700 6.3800 6.3900 - 6.4000 6.4100 6.4200 6.4300 6.4400 6.4500 6.4600 6.4700 - 6.4800 6.4900 6.5000 6.5100 6.5200 6.5300 6.5400 6.5500 - 6.5600 6.5700 6.5800 6.5900 6.6000 6.6100 6.6200 6.6300 - 6.6400 6.6500 6.6600 6.6700 6.6800 6.6900 6.7000 6.7100 - 6.7200 6.7300 6.7400 6.7500 6.7600 6.7700 6.7800 6.7900 - 6.8000 6.8100 6.8200 6.8300 6.8400 6.8500 6.8600 6.8700 - 6.8800 6.8900 6.9000 6.9100 6.9200 6.9300 6.9400 6.9500 - 6.9600 6.9700 6.9800 6.9900 7.0000 7.0100 7.0200 7.0300 - 7.0400 7.0500 7.0600 7.0700 7.0800 7.0900 7.1000 7.1100 - 7.1200 7.1300 7.1400 7.1500 7.1600 7.1700 7.1800 7.1900 - 7.2000 7.2100 7.2200 7.2300 7.2400 7.2500 7.2600 7.2700 - 7.2800 7.2900 7.3000 7.3100 7.3200 7.3300 7.3400 7.3500 - 7.3600 7.3700 7.3800 7.3900 7.4000 7.4100 7.4200 7.4300 - 7.4400 7.4500 7.4600 7.4700 7.4800 7.4900 7.5000 7.5100 - 7.5200 7.5300 7.5400 7.5500 7.5600 7.5700 7.5800 7.5900 - 7.6000 7.6100 7.6200 7.6300 7.6400 7.6500 7.6600 7.6700 - 7.6800 7.6900 7.7000 7.7100 7.7200 7.7300 7.7400 7.7500 - 7.7600 7.7700 7.7800 7.7900 7.8000 7.8100 7.8200 7.8300 - 7.8400 7.8500 7.8600 7.8700 7.8800 7.8900 7.9000 7.9100 - 7.9200 7.9300 7.9400 7.9500 7.9600 7.9700 7.9800 7.9900 - 8.0000 8.0100 8.0200 8.0300 8.0400 8.0500 8.0600 8.0700 - 8.0800 8.0900 8.1000 8.1100 8.1200 8.1300 8.1400 8.1500 - 8.1600 8.1700 8.1800 8.1900 8.2000 8.2100 8.2200 8.2300 - 8.2400 8.2500 8.2600 8.2700 8.2800 8.2900 8.3000 8.3100 - 8.3200 8.3300 8.3400 8.3500 8.3600 8.3700 8.3800 8.3900 - 8.4000 8.4100 8.4200 8.4300 8.4400 8.4500 8.4600 8.4700 - 8.4800 8.4900 8.5000 8.5100 8.5200 8.5300 8.5400 8.5500 - 8.5600 8.5700 8.5800 8.5900 8.6000 8.6100 8.6200 8.6300 - 8.6400 8.6500 8.6600 8.6700 8.6800 8.6900 8.7000 8.7100 - 8.7200 8.7300 8.7400 8.7500 8.7600 8.7700 8.7800 8.7900 - 8.8000 8.8100 8.8200 8.8300 8.8400 8.8500 8.8600 8.8700 - 8.8800 8.8900 8.9000 8.9100 8.9200 8.9300 8.9400 8.9500 - 8.9600 8.9700 8.9800 8.9900 9.0000 9.0100 9.0200 9.0300 - 9.0400 9.0500 9.0600 9.0700 9.0800 9.0900 9.1000 9.1100 - 9.1200 9.1300 9.1400 9.1500 9.1600 9.1700 9.1800 9.1900 - 9.2000 9.2100 9.2200 9.2300 9.2400 9.2500 9.2600 9.2700 - 9.2800 9.2900 9.3000 9.3100 9.3200 9.3300 9.3400 9.3500 - 9.3600 9.3700 9.3800 9.3900 9.4000 9.4100 9.4200 9.4300 - 9.4400 9.4500 9.4600 9.4700 9.4800 9.4900 9.5000 9.5100 - 9.5200 9.5300 9.5400 9.5500 9.5600 9.5700 9.5800 9.5900 - 9.6000 9.6100 9.6200 9.6300 9.6400 9.6500 9.6600 9.6700 - 9.6800 9.6900 9.7000 9.7100 9.7200 9.7300 9.7400 9.7500 - 9.7600 9.7700 9.7800 9.7900 9.8000 9.8100 9.8200 9.8300 - 9.8400 9.8500 9.8600 9.8700 9.8800 9.8900 9.9000 9.9100 - 9.9200 9.9300 9.9400 9.9500 9.9600 9.9700 9.9800 9.9900 - 10.0000 10.0100 10.0200 10.0300 10.0400 10.0500 10.0600 10.0700 - 10.0800 10.0900 10.1000 10.1100 10.1200 10.1300 10.1400 10.1500 - 10.1600 10.1700 10.1800 10.1900 10.2000 10.2100 10.2200 10.2300 - 10.2400 10.2500 10.2600 10.2700 10.2800 10.2900 10.3000 10.3100 - 10.3200 10.3300 10.3400 10.3500 10.3600 10.3700 10.3800 10.3900 - 10.4000 10.4100 10.4200 10.4300 10.4400 10.4500 10.4600 10.4700 - 10.4800 10.4900 10.5000 10.5100 10.5200 10.5300 10.5400 10.5500 - 10.5600 10.5700 10.5800 10.5900 10.6000 10.6100 10.6200 10.6300 - 10.6400 10.6500 10.6600 10.6700 10.6800 10.6900 10.7000 10.7100 - 10.7200 10.7300 10.7400 10.7500 10.7600 10.7700 10.7800 10.7900 - 10.8000 10.8100 10.8200 10.8300 10.8400 10.8500 10.8600 10.8700 - 10.8800 10.8900 10.9000 10.9100 10.9200 10.9300 10.9400 10.9500 - 10.9600 10.9700 10.9800 10.9900 11.0000 11.0100 11.0200 11.0300 - 11.0400 11.0500 11.0600 11.0700 11.0800 11.0900 11.1000 11.1100 - 11.1200 11.1300 11.1400 11.1500 11.1600 11.1700 11.1800 11.1900 - 11.2000 11.2100 11.2200 11.2300 11.2400 11.2500 11.2600 11.2700 - 11.2800 11.2900 11.3000 11.3100 11.3200 11.3300 11.3400 11.3500 - 11.3600 11.3700 11.3800 11.3900 11.4000 11.4100 11.4200 11.4300 - 11.4400 11.4500 11.4600 11.4700 11.4800 11.4900 11.5000 11.5100 - 11.5200 11.5300 11.5400 11.5500 11.5600 11.5700 11.5800 11.5900 - 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2.6521291943E-06 2.6212311148E-06 2.5906925243E-06 2.5605092479E-06 - 2.5306771590E-06 2.5011921713E-06 - - diff --git a/tests/PP_ORB/PP/O.upf b/tests/PP_ORB/PP/O.upf deleted file mode 100644 index 86a2e411299..00000000000 --- a/tests/PP_ORB/PP/O.upf +++ /dev/null @@ -1,2681 +0,0 @@ - - - -This pseudopotential file has been produced using the code -ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) -scalar-relativistic version 3.3.0 08/16/2017 by D. R. Hamann -The code is available through a link at URL www.mat-simresearch.com. -Documentation with the package provides a full discription of the -input data below. - - -While it is not required under the terms of the GNU GPL, it is -suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) -in any publication using these pseudopotentials. - - -# ATOM AND REFERENCE CONFIGURATION -# atsym z nc nv iexc psfile -O 8.00 1 2 4 upf -# -# n l f energy (Ha) -1 0 2.00 -2 0 2.00 -2 1 4.00 -# -# PSEUDOPOTENTIAL AND OPTIMIZATION -# lmax -2 -# -# l, rc, ep, ncon, nbas, qcut -0 1.35000 -0.88057 4 8 8.40000 -1 1.45000 -0.33187 4 8 9.30000 -2 1.25000 0.10000 4 8 6.00000 -# -# LOCAL POTENTIAL -# lloc, lpopt, rc(5), dvloc0 -4 5 1.20000 0.00000 -# -# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs -# l, nproj, debl -0 2 1.00000 -1 2 1.00000 -2 1 1.00000 -# -# MODEL CORE CHARGE -# icmod, fcfact, rcfact -3 4.00000 1.50000 -# -# LOG DERIVATIVE ANALYSIS -# epsh1, epsh2, depsh --12.00 12.00 0.02 -# -# OUTPUT GRID -# rlmax, drl -6.00 0.01 -# -# TEST CONFIGURATIONS -# ncnf -0 -# nvcnf -# n l f - - - - - - - - -0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 -0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 -0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 -0.2400 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