diff --git a/dpdata/cp2k/output.py b/dpdata/cp2k/output.py index 9d13f7c99..f51b5d646 100644 --- a/dpdata/cp2k/output.py +++ b/dpdata/cp2k/output.py @@ -238,46 +238,55 @@ def get_frames (fname) : content = fp.read() count = content.count('SCF run converged') if count == 0: - return [], [], [], [], [], [], [], [] + return [], [], [], [], [], [], [], None + # search duplicated header fp.seek(0) + header_idx = [] for idx, ii in enumerate(fp) : - if ('CELL| Vector' in ii) and (cell_count < 3) : - cell.append(ii.split()[4:7]) - cell_count += 1 - if 'Atom Kind Element' in ii : - coord_flag = True - coord_idx = idx - coord_count += 1 - # get the coord block info - if coord_flag and (coord_count == 1): - if (idx > coord_idx + 1) : - if (ii == '\n') : - coord_flag = False - else : - coord.append(ii.split()[4:7]) - atom_symbol_list.append(ii.split()[2]) - if 'ENERGY|' in ii : - energy = (ii.split()[8]) - if ' Atom Kind ' in ii : - force_flag = True - force_idx = idx - if force_flag : - if (idx > force_idx) : - if 'SUM OF ATOMIC FORCES' in ii : - force_flag = False - else : - force.append(ii.split()[3:6]) - # add reading stress tensor - if 'STRESS TENSOR [GPa' in ii : - stress_flag = True - stress_idx = idx - if stress_flag : - if (idx > stress_idx + 2): - if (ii == '\n') : - stress_flag = False - else : - stress.append(ii.split()[1:4]) + if 'Multiplication driver' in ii : + header_idx.append(idx) + + # parse from last header + fp.seek(0) + for idx, ii in enumerate(fp) : + if idx > header_idx[-1] : + if 'CELL| Vector' in ii: + cell.append(ii.split()[4:7]) + + if 'Atom Kind Element' in ii : + coord_flag = True + coord_idx = idx + + # get the coord block info + if coord_flag : + if (idx > coord_idx + 1) : + if (ii == '\n') : + coord_flag = False + else : + coord.append(ii.split()[4:7]) + atom_symbol_list.append(ii.split()[2]) + if 'ENERGY|' in ii : + energy = (ii.split()[8]) + if ' Atom Kind ' in ii : + force_flag = True + force_idx = idx + if force_flag : + if (idx > force_idx) : + if 'SUM OF ATOMIC FORCES' in ii : + force_flag = False + else : + force.append(ii.split()[3:6]) + # add reading stress tensor + if 'STRESS TENSOR [GPa' in ii : + stress_flag = True + stress_idx = idx + if stress_flag : + if (idx > stress_idx + 2): + if (ii == '\n') : + stress_flag = False + else : + stress.append(ii.split()[1:4]) fp.close() diff --git a/tests/cp2k/cp2k_output_2 b/tests/cp2k/cp2k_output_2 deleted file mode 100644 index 48f04b615..000000000 --- a/tests/cp2k/cp2k_output_2 +++ /dev/null @@ -1,2288 +0,0 @@ - DBCSR| Multiplication driver BLAS - DBCSR| Multrec recursion limit 512 - DBCSR| Multiplication stack size 1000 - DBCSR| Maximum elements for images UNLIMITED - DBCSR| Multiplicative factor virtual images 1 - DBCSR| Randmat seed 12341313 - DBCSR| Multiplication size stacks 3 - DBCSR| Number of 3D layers SINGLE - DBCSR| Use MPI memory allocation T - DBCSR| Use RMA algorithm F - DBCSR| Use Communication thread T - DBCSR| Communication thread load 87 - - - **** **** ****** ** PROGRAM STARTED AT 2019-08-10 12:43:41.832 - ***** ** *** *** ** PROGRAM STARTED ON c038 - ** **** ****** PROGRAM STARTED BY fengw - ***** ** ** ** ** PROGRAM PROCESS ID 21094 - **** ** ******* ** PROGRAM STARTED IN /data/fengw/PC-LiTFSI/energy/BLYP/0.3 - 7_CBM_VBM/KS/29000/test - - CP2K| version string: CP2K version 4.1 - CP2K| source code revision number: svn:17462 - CP2K| cp2kflags: omp libint fftw3 libxc parallel mpi3 scalapack libderiv_max_am - CP2K| 1=5 libint_max_am=6 - CP2K| is freely available from https://www.cp2k.org/ - CP2K| Program compiled at Tue May 2 22:33:05 CST 2017 - CP2K| Program compiled on mgt - CP2K| Program compiled for Linux-x86-64-gfortran - CP2K| Data directory path /share/soft/cp2k-4.1/data - CP2K| Input file name input.inp - - GLOBAL| Force Environment number 1 - GLOBAL| Basis set file name /data/fengw/data/GTH_BASIS_SETS - GLOBAL| Potential file name /data/fengw/data/GTH_POTENTIALS - GLOBAL| MM Potential file name MM_POTENTIAL - GLOBAL| Coordinate file name __STD_INPUT__ - GLOBAL| Method name CP2K - GLOBAL| Project name Solv_0.37-0.0 - GLOBAL| Preferred FFT library FFTW3 - GLOBAL| Preferred diagonalization lib. SL - GLOBAL| Run type ENERGY_FORCE - GLOBAL| All-to-all communication in single precision F - GLOBAL| FFTs using library dependent lengths F - GLOBAL| Global print level MEDIUM - GLOBAL| Total number of message passing processes 28 - GLOBAL| Number of threads for this process 1 - GLOBAL| This output is from process 0 - GLOBAL| CPU model name : Intel(R) Xeon(R) CPU E5-2680 v4 @ 2.40GHz - - MEMORY| system memory details [Kb] - MEMORY| rank 0 min max average - MEMORY| MemTotal 65125420 65125420 65125420 65125420 - MEMORY| MemFree 44849788 44849788 44849788 44849788 - MEMORY| Buffers 144020 144020 144020 144020 - MEMORY| Cached 18013976 18013976 18013976 18013976 - MEMORY| Slab 402832 402832 402832 402832 - MEMORY| SReclaimable 174504 174504 174504 174504 - MEMORY| MemLikelyFree 63182288 63182288 63182288 63182288 - - - *** Fundamental physical constants (SI units) *** - - *** Literature: B. J. Mohr and B. N. Taylor, - *** CODATA recommended values of the fundamental physical - *** constants: 2006, Web Version 5.1 - *** http://physics.nist.gov/constants - - Speed of light in vacuum [m/s] 2.99792458000000E+08 - Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06 - Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12 - Planck constant (h) [J*s] 6.62606896000000E-34 - Planck constant (h-bar) [J*s] 1.05457162825177E-34 - Elementary charge [C] 1.60217648700000E-19 - Electron mass [kg] 9.10938215000000E-31 - Electron g factor [ ] -2.00231930436220E+00 - Proton mass [kg] 1.67262163700000E-27 - Fine-structure constant 7.29735253760000E-03 - Rydberg constant [1/m] 1.09737315685270E+07 - Avogadro constant [1/mol] 6.02214179000000E+23 - Boltzmann constant [J/K] 1.38065040000000E-23 - Atomic mass unit [kg] 1.66053878200000E-27 - Bohr radius [m] 5.29177208590000E-11 - - *** Conversion factors *** - - [u] -> [a.u.] 1.82288848426455E+03 - [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00 - [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01 - [a.u.] -> [s] 2.41888432650478E-17 - [a.u.] -> [fs] 2.41888432650478E-02 - [a.u.] -> [J] 4.35974393937059E-18 - [a.u.] -> [N] 8.23872205491840E-08 - [a.u.] -> [K] 3.15774647902944E+05 - [a.u.] -> [kJ/mol] 2.62549961709828E+03 - [a.u.] -> [kcal/mol] 6.27509468713739E+02 - [a.u.] -> [Pa] 2.94210107994716E+13 - [a.u.] -> [bar] 2.94210107994716E+08 - [a.u.] -> [atm] 2.90362800883016E+08 - [a.u.] -> [eV] 2.72113838565563E+01 - [a.u.] -> [Hz] 6.57968392072181E+15 - [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 - [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 - - - CELL_TOP| Volume [angstrom^3]: 4499.480 - CELL_TOP| Vector a [angstrom 16.509 0.000 0.000 |a| = 16.509 - CELL_TOP| Vector b [angstrom 0.000 16.509 0.000 |b| = 16.509 - CELL_TOP| Vector c [angstrom 0.000 0.000 16.509 |c| = 16.509 - CELL_TOP| Angle (b,c), alpha [degree]: 90.000 - CELL_TOP| Angle (a,c), beta [degree]: 90.000 - CELL_TOP| Angle (a,b), gamma [degree]: 90.000 - CELL_TOP| Numerically orthorhombic: YES - - GENERATE| Preliminary Number of Bonds generated: 0 - GENERATE| Achieved consistency in connectivity generation. - - CELL| Volume [angstrom^3]: 4499.480 - CELL| Vector a [angstrom]: 16.509 0.000 0.000 |a| = 16.509 - CELL| Vector b [angstrom]: 0.000 16.509 0.000 |b| = 16.509 - CELL| Vector c [angstrom]: 0.000 0.000 16.509 |c| = 16.509 - CELL| Angle (b,c), alpha [degree]: 90.000 - CELL| Angle (a,c), beta [degree]: 90.000 - CELL| Angle (a,b), gamma [degree]: 90.000 - CELL| Numerically orthorhombic: YES - - CELL_REF| Volume [angstrom^3]: 4499.480 - CELL_REF| Vector a [angstrom 16.509 0.000 0.000 |a| = 16.509 - CELL_REF| Vector b [angstrom 0.000 16.509 0.000 |b| = 16.509 - CELL_REF| Vector c [angstrom 0.000 0.000 16.509 |c| = 16.509 - CELL_REF| Angle (b,c), alpha [degree]: 90.000 - CELL_REF| Angle (a,c), beta [degree]: 90.000 - CELL_REF| Angle (a,b), gamma [degree]: 90.000 - CELL_REF| Numerically orthorhombic: YES - - ******************************************************************************* - ******************************************************************************* - ** ** - ** ##### ## ## ** - ** ## ## ## ## ## ** - ** ## ## ## ###### ** - ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** - ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** - ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** - ** ## ### ## ## ## ## ## ## ## ## ## ## ** - ** ####### ##### ## ##### ## ## #### ## ##### ## ** - ** ## ## ** - ** ** - ** ... make the atoms dance ** - ** ** - ** Copyright (C) by CP2K developers group (2000 - 2016) ** - ** ** - ******************************************************************************* - - DFT| Spin restricted Kohn-Sham (RKS) calculation RKS - DFT| Multiplicity 1 - DFT| Number of spin states 1 - DFT| Charge 0 - DFT| Self-interaction correction (SIC) NO - DFT| Cutoffs: density 1.000000E-10 - DFT| gradient 1.000000E-10 - DFT| tau 1.000000E-10 - DFT| cutoff_smoothing_range 0.000000E+00 - DFT| XC density smoothing NN50 - DFT| XC derivatives NN50_SMOOTH - FUNCTIONAL| ROUTINE=NEW - FUNCTIONAL| BECKE88: - FUNCTIONAL| A. Becke, Phys. Rev. A 38, 3098 (1988) {LDA version} - FUNCTIONAL| LYP: - FUNCTIONAL| C. Lee, W. Yang, R.G. Parr, Phys. Rev. B, 37, 785 (1988) {LDA versi - FUNCTIONAL| on} - vdW POTENTIAL| Pair Potential - vdW POTENTIAL| DFT-D3 (Version 3.1) - vdW POTENTIAL| Potential Form: S. Grimme et al, JCP 132: 154104 (2010) - vdW POTENTIAL| Zero Damping - vdW POTENTIAL| Cutoff Radius [Bohr]: 20.00 - vdW POTENTIAL| s6 Scaling Factor: 1.0000 - vdW POTENTIAL| sr6 Scaling Factor: 1.0940 - vdW POTENTIAL| s8 Scaling Factor: 1.6820 - vdW POTENTIAL| Cutoff for CN calculation: 0.1000E-05 - - QS| Method: GPW - QS| Density plane wave grid type NON-SPHERICAL FULLSPACE - QS| Number of grid levels: 4 - QS| Density cutoff [a.u.]: 250.0 - QS| Multi grid cutoff [a.u.]: 1) grid level 250.0 - QS| 2) grid level 83.3 - QS| 3) grid level 27.8 - QS| 4) grid level 9.3 - QS| Grid level progression factor: 3.0 - QS| Relative density cutoff [a.u.]: 30.0 - QS| Consistent realspace mapping and integration - QS| Interaction thresholds: eps_pgf_orb: 1.0E-15 - QS| eps_filter_matrix: 0.0E+00 - QS| eps_core_charge: 1.0E-14 - QS| eps_rho_gspace: 1.0E-12 - QS| eps_rho_rspace: 1.0E-12 - QS| eps_gvg_rspace: 1.0E-06 - QS| eps_ppl: 1.0E-02 - QS| eps_ppnl: 1.0E-08 - - - ATOMIC KIND INFORMATION - - 1. Atomic kind: C Number of atoms: 4 - - Orbital Basis Set DZVP-GTH - - Number of orbital shell sets: 2 - Number of orbital shells: 5 - Number of primitive Cartesian functions: 5 - Number of Cartesian basis functions: 14 - Number of spherical basis functions: 13 - Norm type: 2 - - Normalised Cartesian orbitals: - - Set Shell Orbital Exponent Coefficient - - 1 1 2s 4.336238 0.319274 - 1.288184 -0.025219 - 0.403777 -0.248447 - 0.118788 -0.057170 - - 1 2 3s 4.336238 0.000000 - 1.288184 0.000000 - 0.403777 0.000000 - 0.118788 0.144208 - - 1 3 3px 4.336238 -0.783226 - 1.288184 -0.542954 - 0.403777 -0.216197 - 0.118788 -0.040339 - 1 3 3py 4.336238 -0.783226 - 1.288184 -0.542954 - 0.403777 -0.216197 - 0.118788 -0.040339 - 1 3 3pz 4.336238 -0.783226 - 1.288184 -0.542954 - 0.403777 -0.216197 - 0.118788 -0.040339 - - 1 4 4px 4.336238 0.000000 - 1.288184 0.000000 - 0.403777 0.000000 - 0.118788 0.099404 - 1 4 4py 4.336238 0.000000 - 1.288184 0.000000 - 0.403777 0.000000 - 0.118788 0.099404 - 1 4 4pz 4.336238 0.000000 - 1.288184 0.000000 - 0.403777 0.000000 - 0.118788 0.099404 - - 2 1 3dx2 0.550000 0.578155 - 2 1 3dxy 0.550000 1.001394 - 2 1 3dxz 0.550000 1.001394 - 2 1 3dy2 0.550000 0.578155 - 2 1 3dyz 0.550000 1.001394 - 2 1 3dz2 0.550000 0.578155 - - Potential information for GTH-BLYP-q4 - - Description: Goedecker-Teter-Hutter pseudopotential - Goedecker et al., PRB 54, 1703 (1996) - Hartwigsen et al., PRB 58, 3641 (1998) - Krack, TCA 114, 145 (2005) - - Gaussian exponent of the core charge distribution: 4.374886 - Electronic configuration (s p d ...): 2 2 - - Parameters of the local part of the GTH pseudopotential: - - rloc C1 C2 C3 C4 - 0.338066 -9.136269 1.429260 - - Parameters of the non-local part of the GTH pseudopotential: - - l r(l) h(i,j,l) - - 0 0.302322 9.665512 - 1 0.286379 - - 2. Atomic kind: H Number of atoms: 6 - - Orbital Basis Set DZVP-GTH - - Number of orbital shell sets: 2 - Number of orbital shells: 3 - Number of primitive Cartesian functions: 5 - Number of Cartesian basis functions: 5 - Number of spherical basis functions: 5 - Norm type: 2 - - Normalised Cartesian orbitals: - - Set Shell Orbital Exponent Coefficient - - 1 1 1s 8.374435 -0.099425 - 1.805868 -0.148088 - 0.485253 -0.165568 - 0.165824 -0.102436 - - 1 2 2s 8.374435 0.000000 - 1.805868 0.000000 - 0.485253 0.000000 - 0.165824 0.185202 - - 2 1 2px 0.727000 0.956881 - 2 1 2py 0.727000 0.956881 - 2 1 2pz 0.727000 0.956881 - - Potential information for GTH-BLYP-q1 - - Description: Goedecker-Teter-Hutter pseudopotential - Goedecker et al., PRB 54, 1703 (1996) - Hartwigsen et al., PRB 58, 3641 (1998) - Krack, TCA 114, 145 (2005) - - Gaussian exponent of the core charge distribution: 12.500000 - Electronic configuration (s p d ...): 1 - - Parameters of the local part of the GTH pseudopotential: - - rloc C1 C2 C3 C4 - 0.200000 -4.195961 0.730498 - - 3. Atomic kind: O Number of atoms: 3 - - Orbital Basis Set DZVP-GTH - - Number of orbital shell sets: 2 - Number of orbital shells: 5 - Number of primitive Cartesian functions: 5 - Number of Cartesian basis functions: 14 - Number of spherical basis functions: 13 - Norm type: 2 - - Normalised Cartesian orbitals: - - Set Shell Orbital Exponent Coefficient - - 1 1 2s 8.304386 0.526521 - 2.457948 -0.055011 - 0.759737 -0.404341 - 0.213639 -0.086026 - - 1 2 3s 8.304386 0.000000 - 2.457948 0.000000 - 0.759737 0.000000 - 0.213639 0.223960 - - 1 3 3px 8.304386 -2.000755 - 2.457948 -1.321076 - 0.759737 -0.480332 - 0.213639 -0.078647 - 1 3 3py 8.304386 -2.000755 - 2.457948 -1.321076 - 0.759737 -0.480332 - 0.213639 -0.078647 - 1 3 3pz 8.304386 -2.000755 - 2.457948 -1.321076 - 0.759737 -0.480332 - 0.213639 -0.078647 - - 1 4 4px 8.304386 0.000000 - 2.457948 0.000000 - 0.759737 0.000000 - 0.213639 0.207033 - 1 4 4py 8.304386 0.000000 - 2.457948 0.000000 - 0.759737 0.000000 - 0.213639 0.207033 - 1 4 4pz 8.304386 0.000000 - 2.457948 0.000000 - 0.759737 0.000000 - 0.213639 0.207033 - - 2 1 3dx2 1.185000 2.215218 - 2 1 3dxy 1.185000 3.836871 - 2 1 3dxz 1.185000 3.836871 - 2 1 3dy2 1.185000 2.215218 - 2 1 3dyz 1.185000 3.836871 - 2 1 3dz2 1.185000 2.215218 - - Potential information for GTH-BLYP-q6 - - Description: Goedecker-Teter-Hutter pseudopotential - Goedecker et al., PRB 54, 1703 (1996) - Hartwigsen et al., PRB 58, 3641 (1998) - Krack, TCA 114, 145 (2005) - - Gaussian exponent of the core charge distribution: 8.438331 - Electronic configuration (s p d ...): 2 4 - - Parameters of the local part of the GTH pseudopotential: - - rloc C1 C2 C3 C4 - 0.243420 -16.991892 2.566142 - - Parameters of the non-local part of the GTH pseudopotential: - - l r(l) h(i,j,l) - - 0 0.220831 18.388851 - 1 0.217201 - - - MOLECULE KIND INFORMATION - - - All atoms are their own molecule, skipping detailed information - - - TOTAL NUMBERS AND MAXIMUM NUMBERS - - Total number of - Atomic kinds: 3 - - Atoms: 13 - - Shell sets: 26 - - Shells: 53 - - Primitive Cartesian functions: 65 - - Cartesian basis functions: 128 - - Spherical basis functions: 121 - - Maximum angular momentum of- Orbital basis functions: 2 - - Local part of the GTH pseudopotential: 2 - - Non-local part of the GTH pseudopotential: 0 - - - MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom - - Atom Kind Element X Y Z Z(eff) Mass - - 1 1 C 6 8.502557 13.615841 13.959087 4.00 12.0107 - 2 1 C 6 7.337961 15.436979 13.231602 4.00 12.0107 - 3 1 C 6 7.898228 15.711577 14.610790 4.00 12.0107 - 4 2 H 1 6.191067 15.347699 13.085878 1.00 1.0079 - 5 3 O 8 7.966143 14.222136 12.790193 6.00 15.9994 - 6 1 C 6 7.734765 16.557145 12.069222 4.00 12.0107 - 7 2 H 1 7.130790 15.862453 15.339187 1.00 1.0079 - 8 2 H 1 8.737614 16.468567 14.497932 1.00 1.0079 - 9 3 O 8 8.496264 14.451055 14.990319 6.00 15.9994 - 10 3 O 8 8.899322 12.523607 13.901094 6.00 15.9994 - 11 2 H 1 7.514778 17.615787 12.389690 1.00 1.0079 - 12 2 H 1 8.850553 16.479587 11.921136 1.00 1.0079 - 13 2 H 1 7.059051 16.153899 11.247693 1.00 1.0079 - - - - - SCF PARAMETERS Density guess: RESTART - -------------------------------------------------------- - max_scf: 50 - max_scf_history: 0 - max_diis: 4 - -------------------------------------------------------- - eps_scf: 1.00E-06 - eps_scf_history: 0.00E+00 - eps_diis: 1.00E-01 - eps_eigval: 1.00E-05 - -------------------------------------------------------- - level_shift [a.u.]: 0.00 - -------------------------------------------------------- - Outer loop SCF in use - No variables optimised in outer loop - eps_scf 1.00E-06 - max_scf 10 - No outer loop optimization - step_size 3.00E-02 - - PW_GRID| Information for grid number 1 - PW_GRID| Grid distributed over 28 processors - PW_GRID| Real space group dimensions 28 1 - PW_GRID| the grid is blocked: NO - PW_GRID| Cutoff [a.u.] 250.0 - PW_GRID| spherical cutoff: NO - PW_GRID| Bounds 1 -112 112 Points: 225 - PW_GRID| Bounds 2 -112 112 Points: 225 - PW_GRID| Bounds 3 -112 112 Points: 225 - PW_GRID| Volume element (a.u.^3) 0.2666E-02 Volume (a.u.^3) 30363.9949 - PW_GRID| Grid span FULLSPACE - PW_GRID| Distribution Average Max Min - PW_GRID| G-Vectors 406808.0 407025 406800 - PW_GRID| G-Rays 1808.0 1809 1808 - PW_GRID| Real Space Points 406808.0 455625 405000 - - PW_GRID| Information for grid number 2 - PW_GRID| Grid distributed over 28 processors - PW_GRID| Real space group dimensions 28 1 - PW_GRID| the grid is blocked: NO - PW_GRID| Cutoff [a.u.] 83.3 - PW_GRID| spherical cutoff: NO - PW_GRID| Bounds 1 -67 67 Points: 135 - PW_GRID| Bounds 2 -67 67 Points: 135 - PW_GRID| Bounds 3 -67 67 Points: 135 - PW_GRID| Volume element (a.u.^3) 0.1234E-01 Volume (a.u.^3) 30363.9949 - PW_GRID| Grid span FULLSPACE - PW_GRID| Distribution Average Max Min - PW_GRID| G-Vectors 87870.5 88020 87750 - PW_GRID| G-Rays 650.9 652 650 - PW_GRID| Real Space Points 87870.5 91125 72900 - - PW_GRID| Information for grid number 3 - PW_GRID| Grid distributed over 28 processors - PW_GRID| Real space group dimensions 28 1 - PW_GRID| the grid is blocked: NO - PW_GRID| Cutoff [a.u.] 27.8 - PW_GRID| spherical cutoff: NO - PW_GRID| Bounds 1 -37 37 Points: 75 - PW_GRID| Bounds 2 -37 37 Points: 75 - PW_GRID| Bounds 3 -37 37 Points: 75 - PW_GRID| Volume element (a.u.^3) 0.7197E-01 Volume (a.u.^3) 30363.9949 - PW_GRID| Grid span FULLSPACE - PW_GRID| Distribution Average Max Min - PW_GRID| G-Vectors 15067.0 15150 14850 - PW_GRID| G-Rays 200.9 202 198 - PW_GRID| Real Space Points 15067.0 16875 11250 - - PW_GRID| Information for grid number 4 - PW_GRID| Grid distributed over 28 processors - PW_GRID| Real space group dimensions 28 1 - PW_GRID| the grid is blocked: NO - PW_GRID| Cutoff [a.u.] 9.3 - PW_GRID| spherical cutoff: NO - PW_GRID| Bounds 1 -22 22 Points: 45 - PW_GRID| Bounds 2 -22 22 Points: 45 - PW_GRID| Bounds 3 -22 22 Points: 45 - PW_GRID| Volume element (a.u.^3) 0.3332 Volume (a.u.^3) 30363.9949 - PW_GRID| Grid span FULLSPACE - PW_GRID| Distribution Average Max Min - PW_GRID| G-Vectors 3254.5 3285 3195 - PW_GRID| G-Rays 72.3 73 71 - PW_GRID| Real Space Points 3254.5 4050 2025 - - POISSON| Solver PERIODIC - POISSON| Periodicity XYZ - - RS_GRID| Information for grid number 1 - RS_GRID| Bounds 1 -112 112 Points: 225 - RS_GRID| Bounds 2 -112 112 Points: 225 - RS_GRID| Bounds 3 -112 112 Points: 225 - RS_GRID| Real space distribution over 4 groups - RS_GRID| Real space distribution along direction 2 - RS_GRID| Border size 25 - RS_GRID| Real space distribution over 7 groups - RS_GRID| Real space distribution along direction 3 - RS_GRID| Border size 25 - RS_GRID| Distribution Average Max Min - RS_GRID| Planes 106.2 107 106 - RS_GRID| Distribution Average Max Min - RS_GRID| Planes 82.1 83 82 - - RS_GRID| Information for grid number 2 - RS_GRID| Bounds 1 -67 67 Points: 135 - RS_GRID| Bounds 2 -67 67 Points: 135 - RS_GRID| Bounds 3 -67 67 Points: 135 - RS_GRID| Real space distribution over 4 groups - RS_GRID| Real space distribution along direction 2 - RS_GRID| Border size 28 - RS_GRID| Real space distribution over 7 groups - RS_GRID| Real space distribution along direction 3 - RS_GRID| Border size 28 - RS_GRID| Distribution Average Max Min - RS_GRID| Planes 89.8 90 89 - RS_GRID| Distribution Average Max Min - RS_GRID| Planes 75.3 76 75 - - RS_GRID| Information for grid number 3 - RS_GRID| Bounds 1 -37 37 Points: 75 - RS_GRID| Bounds 2 -37 37 Points: 75 - RS_GRID| Bounds 3 -37 37 Points: 75 - RS_GRID| Real space fully replicated - RS_GRID| Group size 1 - - RS_GRID| Information for grid number 4 - RS_GRID| Bounds 1 -22 22 Points: 45 - RS_GRID| Bounds 2 -22 22 Points: 45 - RS_GRID| Bounds 3 -22 22 Points: 45 - RS_GRID| Real space fully replicated - RS_GRID| Group size 1 - - DISTRIBUTION OF THE PARTICLES (ROWS) - Process row Number of particles Number of matrix rows - 0 7 -1 - 1 6 -1 - Sum 13 -1 - - DISTRIBUTION OF THE PARTICLES (COLUMNS) - Process col Number of particles Number of matrix columns - 0 1 -1 - 1 1 -1 - 2 1 -1 - 3 1 -1 - 4 1 -1 - 5 1 -1 - 6 1 -1 - 7 1 -1 - 8 1 -1 - 9 1 -1 - 10 1 -1 - 11 1 -1 - 12 1 -1 - 13 0 -1 - Sum 13 -1 - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 261 - Total number of matrix elements: 26357 - Average number of particle pairs: 10 - Maximum number of particle pairs: 25 - Average number of matrix element: 942 - Maximum number of matrix elements: 3393 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 91 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 4 - Maximum number of blocks per CPU: 5 - Average number of matrix elements per CPU: 295 - Maximum number of matrix elements per CPU: 647 - - Number of electrons: 40 - Number of occupied orbitals: 20 - Number of molecular orbitals: 20 - - Number of orbital functions: 121 - Number of independent orbital functions: 121 - - Extrapolation method: initial_guess - - *** WARNING in qs_initial_guess.F:262 :: User requested to restart the *** - *** wavefunction from the file named: ./Solv_0.37-0.0-RESTART.wfn. This *** - *** file does not exist. Please check the existence of the file or change *** - *** properly the value of the keyword WFN_RESTART_FILE_NAME. Calculation *** - *** continues using ATOMIC GUESS. *** - - - Atomic guess: The first density matrix is obtained in terms of atomic orbitals - and electronic configurations assigned to each atomic kind - - Guess for atomic kind: C - - Electronic structure - Total number of core electrons 2.00 - Total number of valence electrons 4.00 - Total number of electrons 6.00 - Multiplicity not specified - S [ 2.00] 2.00 - P 2.00 - - - ******************************************************************************* - Iteration Convergence Energy [au] - ******************************************************************************* - 1 0.327231 -5.171846354414 - 2 0.243406 -5.237407211855 - 3 0.585645E-03 -5.283736081319 - 4 0.113344E-04 -5.283736390449 - 5 0.562146E-05 -5.283736390525 - 6 0.373780E-05 -5.283736390538 - 7 0.387614E-07 -5.283736390549 - - Energy components [Hartree] Total Energy :: -5.283736390549 - Band Energy :: -1.318690543615 - Kinetic Energy :: 3.419941553466 - Potential Energy :: -8.703677944015 - Virial (-V/T) :: 2.544978564091 - Core Energy :: -8.294092137394 - XC Energy :: -1.376676470246 - Coulomb Energy :: 4.387032217090 - Total Pseudopotential Energy :: -11.748318778537 - Local Pseudopotential Energy :: -12.388386202901 - Nonlocal Pseudopotential Energy :: 0.640067424364 - Confinement :: 0.342850876775 - - Orbital energies State L Occupation Energy[a.u.] Energy[eV] - - 1 0 2.000 -0.483269 -13.150417 - - 1 1 2.000 -0.176076 -4.791281 - - - Total Electron Density at R=0: 0.000246 - - Guess for atomic kind: H - - Electronic structure - Total number of core electrons 0.00 - Total number of valence electrons 1.00 - Total number of electrons 1.00 - Multiplicity not specified - S 1.00 - - - ******************************************************************************* - Iteration Convergence Energy [au] - ******************************************************************************* - 1 0.146049E-02 -0.421767924009 - 2 0.155986E-03 -0.421770124406 - 3 0.193312E-07 -0.421770149791 - - Energy components [Hartree] Total Energy :: -0.421770149791 - Band Energy :: -0.187795475903 - Kinetic Energy :: 0.476713143506 - Potential Energy :: -0.898483293297 - Virial (-V/T) :: 1.884746215910 - Core Energy :: -0.480212605621 - XC Energy :: -0.252068122890 - Coulomb Energy :: 0.310510578720 - Total Pseudopotential Energy :: -0.973576798689 - Local Pseudopotential Energy :: -0.973576798689 - Nonlocal Pseudopotential Energy :: 0.000000000000 - Confinement :: 0.166510495623 - - Orbital energies State L Occupation Energy[a.u.] Energy[eV] - - 1 0 1.000 -0.187795 -5.110175 - - - Total Electron Density at R=0: 0.223082 - - Guess for atomic kind: O - - Electronic structure - Total number of core electrons 2.00 - Total number of valence electrons 6.00 - Total number of electrons 8.00 - Multiplicity not specified - S [ 2.00] 2.00 - P 4.00 - - - ******************************************************************************* - Iteration Convergence Energy [au] - ******************************************************************************* - 1 1.69938 -14.798518114414 - 2 2.16886 -14.874253792865 - 3 0.907499E-01 -15.651960249323 - 4 0.348940E-02 -15.653277219447 - 5 0.142526E-02 -15.653278829294 - 6 0.884102E-03 -15.653279027439 - 7 0.268715E-04 -15.653279151165 - 8 0.171415E-06 -15.653279151285 - - Energy components [Hartree] Total Energy :: -15.653279151285 - Band Energy :: -2.985013233435 - Kinetic Energy :: 11.847839736451 - Potential Energy :: -27.501118887736 - Virial (-V/T) :: 2.321192681492 - Core Energy :: -26.146913442065 - XC Energy :: -3.156740274181 - Coulomb Energy :: 13.650374564961 - Total Pseudopotential Energy :: -38.029576734215 - Local Pseudopotential Energy :: -39.318981387664 - Nonlocal Pseudopotential Energy :: 1.289404653450 - Confinement :: 0.348235556985 - - Orbital energies State L Occupation Energy[a.u.] Energy[eV] - - 1 0 2.000 -0.860035 -23.402743 - - 1 1 4.000 -0.316236 -8.605214 - - - Total Electron Density at R=0: 0.000665 - Re-scaling the density matrix to get the right number of electrons - # Electrons Trace(P) Scaling factor - 40 40.000 1.000 - - - SCF WAVEFUNCTION OPTIMIZATION - - DBCSR| Multiplication driver BLAS - DBCSR| Multrec recursion limit 512 - DBCSR| Multiplication stack size 1000 - DBCSR| Maximum elements for images UNLIMITED - DBCSR| Multiplicative factor virtual images 1 - DBCSR| Randmat seed 12341313 - DBCSR| Multiplication size stacks 3 - DBCSR| Number of 3D layers SINGLE - DBCSR| Use MPI memory allocation T - DBCSR| Use RMA algorithm F - DBCSR| Use Communication thread T - DBCSR| Communication thread load 87 - - - **** **** ****** ** PROGRAM STARTED AT 2019-08-10 12:43:41.832 - ***** ** *** *** ** PROGRAM STARTED ON c038 - ** **** ****** PROGRAM STARTED BY fengw - ***** ** ** ** ** PROGRAM PROCESS ID 21094 - **** ** ******* ** PROGRAM STARTED IN /data/fengw/PC-LiTFSI/energy/BLYP/0.3 - 7_CBM_VBM/KS/29000/test - - CP2K| version string: CP2K version 4.1 - CP2K| source code revision number: svn:17462 - CP2K| cp2kflags: omp libint fftw3 libxc parallel mpi3 scalapack libderiv_max_am - CP2K| 1=5 libint_max_am=6 - CP2K| is freely available from https://www.cp2k.org/ - CP2K| Program compiled at Tue May 2 22:33:05 CST 2017 - CP2K| Program compiled on mgt - CP2K| Program compiled for Linux-x86-64-gfortran - CP2K| Data directory path /share/soft/cp2k-4.1/data - CP2K| Input file name input.inp - - GLOBAL| Force Environment number 1 - GLOBAL| Basis set file name /data/fengw/data/GTH_BASIS_SETS - GLOBAL| Potential file name /data/fengw/data/GTH_POTENTIALS - GLOBAL| MM Potential file name MM_POTENTIAL - GLOBAL| Coordinate file name __STD_INPUT__ - GLOBAL| Method name CP2K - GLOBAL| Project name Solv_0.37-0.0 - GLOBAL| Preferred FFT library FFTW3 - GLOBAL| Preferred diagonalization lib. SL - GLOBAL| Run type ENERGY_FORCE - GLOBAL| All-to-all communication in single precision F - GLOBAL| FFTs using library dependent lengths F - GLOBAL| Global print level MEDIUM - GLOBAL| Total number of message passing processes 28 - GLOBAL| Number of threads for this process 1 - GLOBAL| This output is from process 0 - GLOBAL| CPU model name : Intel(R) Xeon(R) CPU E5-2680 v4 @ 2.40GHz - - MEMORY| system memory details [Kb] - MEMORY| rank 0 min max average - MEMORY| MemTotal 65125420 65125420 65125420 65125420 - MEMORY| MemFree 44849788 44849788 44849788 44849788 - MEMORY| Buffers 144020 144020 144020 144020 - MEMORY| Cached 18013976 18013976 18013976 18013976 - MEMORY| Slab 402832 402832 402832 402832 - MEMORY| SReclaimable 174504 174504 174504 174504 - MEMORY| MemLikelyFree 63182288 63182288 63182288 63182288 - - - *** Fundamental physical constants (SI units) *** - - *** Literature: B. J. Mohr and B. N. Taylor, - *** CODATA recommended values of the fundamental physical - *** constants: 2006, Web Version 5.1 - *** http://physics.nist.gov/constants - - Speed of light in vacuum [m/s] 2.99792458000000E+08 - Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06 - Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12 - Planck constant (h) [J*s] 6.62606896000000E-34 - Planck constant (h-bar) [J*s] 1.05457162825177E-34 - Elementary charge [C] 1.60217648700000E-19 - Electron mass [kg] 9.10938215000000E-31 - Electron g factor [ ] -2.00231930436220E+00 - Proton mass [kg] 1.67262163700000E-27 - Fine-structure constant 7.29735253760000E-03 - Rydberg constant [1/m] 1.09737315685270E+07 - Avogadro constant [1/mol] 6.02214179000000E+23 - Boltzmann constant [J/K] 1.38065040000000E-23 - Atomic mass unit [kg] 1.66053878200000E-27 - Bohr radius [m] 5.29177208590000E-11 - - *** Conversion factors *** - - [u] -> [a.u.] 1.82288848426455E+03 - [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00 - [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01 - [a.u.] -> [s] 2.41888432650478E-17 - [a.u.] -> [fs] 2.41888432650478E-02 - [a.u.] -> [J] 4.35974393937059E-18 - [a.u.] -> [N] 8.23872205491840E-08 - [a.u.] -> [K] 3.15774647902944E+05 - [a.u.] -> [kJ/mol] 2.62549961709828E+03 - [a.u.] -> [kcal/mol] 6.27509468713739E+02 - [a.u.] -> [Pa] 2.94210107994716E+13 - [a.u.] -> [bar] 2.94210107994716E+08 - [a.u.] -> [atm] 2.90362800883016E+08 - [a.u.] -> [eV] 2.72113838565563E+01 - [a.u.] -> [Hz] 6.57968392072181E+15 - [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 - [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 - - - CELL_TOP| Volume [angstrom^3]: 4499.480 - CELL_TOP| Vector a [angstrom 16.509 0.000 0.000 |a| = 16.509 - CELL_TOP| Vector b [angstrom 0.000 16.509 0.000 |b| = 16.509 - CELL_TOP| Vector c [angstrom 0.000 0.000 16.509 |c| = 16.509 - CELL_TOP| Angle (b,c), alpha [degree]: 90.000 - CELL_TOP| Angle (a,c), beta [degree]: 90.000 - CELL_TOP| Angle (a,b), gamma [degree]: 90.000 - CELL_TOP| Numerically orthorhombic: YES - - GENERATE| Preliminary Number of Bonds generated: 0 - GENERATE| Achieved consistency in connectivity generation. - - CELL| Volume [angstrom^3]: 4499.480 - CELL| Vector a [angstrom]: 16.509 0.000 0.000 |a| = 16.509 - CELL| Vector b [angstrom]: 0.000 16.509 0.000 |b| = 16.509 - CELL| Vector c [angstrom]: 0.000 0.000 16.509 |c| = 16.509 - CELL| Angle (b,c), alpha [degree]: 90.000 - CELL| Angle (a,c), beta [degree]: 90.000 - CELL| Angle (a,b), gamma [degree]: 90.000 - CELL| Numerically orthorhombic: YES - - CELL_REF| Volume [angstrom^3]: 4499.480 - CELL_REF| Vector a [angstrom 16.509 0.000 0.000 |a| = 16.509 - CELL_REF| Vector b [angstrom 0.000 16.509 0.000 |b| = 16.509 - CELL_REF| Vector c [angstrom 0.000 0.000 16.509 |c| = 16.509 - CELL_REF| Angle (b,c), alpha [degree]: 90.000 - CELL_REF| Angle (a,c), beta [degree]: 90.000 - CELL_REF| Angle (a,b), gamma [degree]: 90.000 - CELL_REF| Numerically orthorhombic: YES - - ******************************************************************************* - ******************************************************************************* - ** ** - ** ##### ## ## ** - ** ## ## ## ## ## ** - ** ## ## ## ###### ** - ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** - ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** - ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** - ** ## ### ## ## ## ## ## ## ## ## ## ## ** - ** ####### ##### ## ##### ## ## #### ## ##### ## ** - ** ## ## ** - ** ** - ** ... make the atoms dance ** - ** ** - ** Copyright (C) by CP2K developers group (2000 - 2016) ** - ** ** - ******************************************************************************* - - DFT| Spin restricted Kohn-Sham (RKS) calculation RKS - DFT| Multiplicity 1 - DFT| Number of spin states 1 - DFT| Charge 0 - DFT| Self-interaction correction (SIC) NO - DFT| Cutoffs: density 1.000000E-10 - DFT| gradient 1.000000E-10 - DFT| tau 1.000000E-10 - DFT| cutoff_smoothing_range 0.000000E+00 - DFT| XC density smoothing NN50 - DFT| XC derivatives NN50_SMOOTH - FUNCTIONAL| ROUTINE=NEW - FUNCTIONAL| BECKE88: - FUNCTIONAL| A. Becke, Phys. Rev. A 38, 3098 (1988) {LDA version} - FUNCTIONAL| LYP: - FUNCTIONAL| C. Lee, W. Yang, R.G. Parr, Phys. Rev. B, 37, 785 (1988) {LDA versi - FUNCTIONAL| on} - vdW POTENTIAL| Pair Potential - vdW POTENTIAL| DFT-D3 (Version 3.1) - vdW POTENTIAL| Potential Form: S. Grimme et al, JCP 132: 154104 (2010) - vdW POTENTIAL| Zero Damping - vdW POTENTIAL| Cutoff Radius [Bohr]: 20.00 - vdW POTENTIAL| s6 Scaling Factor: 1.0000 - vdW POTENTIAL| sr6 Scaling Factor: 1.0940 - vdW POTENTIAL| s8 Scaling Factor: 1.6820 - vdW POTENTIAL| Cutoff for CN calculation: 0.1000E-05 - - QS| Method: GPW - QS| Density plane wave grid type NON-SPHERICAL FULLSPACE - QS| Number of grid levels: 4 - QS| Density cutoff [a.u.]: 250.0 - QS| Multi grid cutoff [a.u.]: 1) grid level 250.0 - QS| 2) grid level 83.3 - QS| 3) grid level 27.8 - QS| 4) grid level 9.3 - QS| Grid level progression factor: 3.0 - QS| Relative density cutoff [a.u.]: 30.0 - QS| Consistent realspace mapping and integration - QS| Interaction thresholds: eps_pgf_orb: 1.0E-15 - QS| eps_filter_matrix: 0.0E+00 - QS| eps_core_charge: 1.0E-14 - QS| eps_rho_gspace: 1.0E-12 - QS| eps_rho_rspace: 1.0E-12 - QS| eps_gvg_rspace: 1.0E-06 - QS| eps_ppl: 1.0E-02 - QS| eps_ppnl: 1.0E-08 - - - ATOMIC KIND INFORMATION - - 1. Atomic kind: C Number of atoms: 4 - - Orbital Basis Set DZVP-GTH - - Number of orbital shell sets: 2 - Number of orbital shells: 5 - Number of primitive Cartesian functions: 5 - Number of Cartesian basis functions: 14 - Number of spherical basis functions: 13 - Norm type: 2 - - Normalised Cartesian orbitals: - - Set Shell Orbital Exponent Coefficient - - 1 1 2s 4.336238 0.319274 - 1.288184 -0.025219 - 0.403777 -0.248447 - 0.118788 -0.057170 - - 1 2 3s 4.336238 0.000000 - 1.288184 0.000000 - 0.403777 0.000000 - 0.118788 0.144208 - - 1 3 3px 4.336238 -0.783226 - 1.288184 -0.542954 - 0.403777 -0.216197 - 0.118788 -0.040339 - 1 3 3py 4.336238 -0.783226 - 1.288184 -0.542954 - 0.403777 -0.216197 - 0.118788 -0.040339 - 1 3 3pz 4.336238 -0.783226 - 1.288184 -0.542954 - 0.403777 -0.216197 - 0.118788 -0.040339 - - 1 4 4px 4.336238 0.000000 - 1.288184 0.000000 - 0.403777 0.000000 - 0.118788 0.099404 - 1 4 4py 4.336238 0.000000 - 1.288184 0.000000 - 0.403777 0.000000 - 0.118788 0.099404 - 1 4 4pz 4.336238 0.000000 - 1.288184 0.000000 - 0.403777 0.000000 - 0.118788 0.099404 - - 2 1 3dx2 0.550000 0.578155 - 2 1 3dxy 0.550000 1.001394 - 2 1 3dxz 0.550000 1.001394 - 2 1 3dy2 0.550000 0.578155 - 2 1 3dyz 0.550000 1.001394 - 2 1 3dz2 0.550000 0.578155 - - Potential information for GTH-BLYP-q4 - - Description: Goedecker-Teter-Hutter pseudopotential - Goedecker et al., PRB 54, 1703 (1996) - Hartwigsen et al., PRB 58, 3641 (1998) - Krack, TCA 114, 145 (2005) - - Gaussian exponent of the core charge distribution: 4.374886 - Electronic configuration (s p d ...): 2 2 - - Parameters of the local part of the GTH pseudopotential: - - rloc C1 C2 C3 C4 - 0.338066 -9.136269 1.429260 - - Parameters of the non-local part of the GTH pseudopotential: - - l r(l) h(i,j,l) - - 0 0.302322 9.665512 - 1 0.286379 - - 2. Atomic kind: H Number of atoms: 6 - - Orbital Basis Set DZVP-GTH - - Number of orbital shell sets: 2 - Number of orbital shells: 3 - Number of primitive Cartesian functions: 5 - Number of Cartesian basis functions: 5 - Number of spherical basis functions: 5 - Norm type: 2 - - Normalised Cartesian orbitals: - - Set Shell Orbital Exponent Coefficient - - 1 1 1s 8.374435 -0.099425 - 1.805868 -0.148088 - 0.485253 -0.165568 - 0.165824 -0.102436 - - 1 2 2s 8.374435 0.000000 - 1.805868 0.000000 - 0.485253 0.000000 - 0.165824 0.185202 - - 2 1 2px 0.727000 0.956881 - 2 1 2py 0.727000 0.956881 - 2 1 2pz 0.727000 0.956881 - - Potential information for GTH-BLYP-q1 - - Description: Goedecker-Teter-Hutter pseudopotential - Goedecker et al., PRB 54, 1703 (1996) - Hartwigsen et al., PRB 58, 3641 (1998) - Krack, TCA 114, 145 (2005) - - Gaussian exponent of the core charge distribution: 12.500000 - Electronic configuration (s p d ...): 1 - - Parameters of the local part of the GTH pseudopotential: - - rloc C1 C2 C3 C4 - 0.200000 -4.195961 0.730498 - - 3. Atomic kind: O Number of atoms: 3 - - Orbital Basis Set DZVP-GTH - - Number of orbital shell sets: 2 - Number of orbital shells: 5 - Number of primitive Cartesian functions: 5 - Number of Cartesian basis functions: 14 - Number of spherical basis functions: 13 - Norm type: 2 - - Normalised Cartesian orbitals: - - Set Shell Orbital Exponent Coefficient - - 1 1 2s 8.304386 0.526521 - 2.457948 -0.055011 - 0.759737 -0.404341 - 0.213639 -0.086026 - - 1 2 3s 8.304386 0.000000 - 2.457948 0.000000 - 0.759737 0.000000 - 0.213639 0.223960 - - 1 3 3px 8.304386 -2.000755 - 2.457948 -1.321076 - 0.759737 -0.480332 - 0.213639 -0.078647 - 1 3 3py 8.304386 -2.000755 - 2.457948 -1.321076 - 0.759737 -0.480332 - 0.213639 -0.078647 - 1 3 3pz 8.304386 -2.000755 - 2.457948 -1.321076 - 0.759737 -0.480332 - 0.213639 -0.078647 - - 1 4 4px 8.304386 0.000000 - 2.457948 0.000000 - 0.759737 0.000000 - 0.213639 0.207033 - 1 4 4py 8.304386 0.000000 - 2.457948 0.000000 - 0.759737 0.000000 - 0.213639 0.207033 - 1 4 4pz 8.304386 0.000000 - 2.457948 0.000000 - 0.759737 0.000000 - 0.213639 0.207033 - - 2 1 3dx2 1.185000 2.215218 - 2 1 3dxy 1.185000 3.836871 - 2 1 3dxz 1.185000 3.836871 - 2 1 3dy2 1.185000 2.215218 - 2 1 3dyz 1.185000 3.836871 - 2 1 3dz2 1.185000 2.215218 - - Potential information for GTH-BLYP-q6 - - Description: Goedecker-Teter-Hutter pseudopotential - Goedecker et al., PRB 54, 1703 (1996) - Hartwigsen et al., PRB 58, 3641 (1998) - Krack, TCA 114, 145 (2005) - - Gaussian exponent of the core charge distribution: 8.438331 - Electronic configuration (s p d ...): 2 4 - - Parameters of the local part of the GTH pseudopotential: - - rloc C1 C2 C3 C4 - 0.243420 -16.991892 2.566142 - - Parameters of the non-local part of the GTH pseudopotential: - - l r(l) h(i,j,l) - - 0 0.220831 18.388851 - 1 0.217201 - - - MOLECULE KIND INFORMATION - - - All atoms are their own molecule, skipping detailed information - - - TOTAL NUMBERS AND MAXIMUM NUMBERS - - Total number of - Atomic kinds: 3 - - Atoms: 13 - - Shell sets: 26 - - Shells: 53 - - Primitive Cartesian functions: 65 - - Cartesian basis functions: 128 - - Spherical basis functions: 121 - - Maximum angular momentum of- Orbital basis functions: 2 - - Local part of the GTH pseudopotential: 2 - - Non-local part of the GTH pseudopotential: 0 - - - MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom - - Atom Kind Element X Y Z Z(eff) Mass - - 1 1 C 6 8.502557 13.615841 13.959087 4.00 12.0107 - 2 1 C 6 7.337961 15.436979 13.231602 4.00 12.0107 - 3 1 C 6 7.898228 15.711577 14.610790 4.00 12.0107 - 4 2 H 1 6.191067 15.347699 13.085878 1.00 1.0079 - 5 3 O 8 7.966143 14.222136 12.790193 6.00 15.9994 - 6 1 C 6 7.734765 16.557145 12.069222 4.00 12.0107 - 7 2 H 1 7.130790 15.862453 15.339187 1.00 1.0079 - 8 2 H 1 8.737614 16.468567 14.497932 1.00 1.0079 - 9 3 O 8 8.496264 14.451055 14.990319 6.00 15.9994 - 10 3 O 8 8.899322 12.523607 13.901094 6.00 15.9994 - 11 2 H 1 7.514778 17.615787 12.389690 1.00 1.0079 - 12 2 H 1 8.850553 16.479587 11.921136 1.00 1.0079 - 13 2 H 1 7.059051 16.153899 11.247693 1.00 1.0079 - - - - - SCF PARAMETERS Density guess: RESTART - -------------------------------------------------------- - max_scf: 50 - max_scf_history: 0 - max_diis: 4 - -------------------------------------------------------- - eps_scf: 1.00E-06 - eps_scf_history: 0.00E+00 - eps_diis: 1.00E-01 - eps_eigval: 1.00E-05 - -------------------------------------------------------- - level_shift [a.u.]: 0.00 - -------------------------------------------------------- - Outer loop SCF in use - No variables optimised in outer loop - eps_scf 1.00E-06 - max_scf 10 - No outer loop optimization - step_size 3.00E-02 - - PW_GRID| Information for grid number 1 - PW_GRID| Grid distributed over 28 processors - PW_GRID| Real space group dimensions 28 1 - PW_GRID| the grid is blocked: NO - PW_GRID| Cutoff [a.u.] 250.0 - PW_GRID| spherical cutoff: NO - PW_GRID| Bounds 1 -112 112 Points: 225 - PW_GRID| Bounds 2 -112 112 Points: 225 - PW_GRID| Bounds 3 -112 112 Points: 225 - PW_GRID| Volume element (a.u.^3) 0.2666E-02 Volume (a.u.^3) 30363.9949 - PW_GRID| Grid span FULLSPACE - PW_GRID| Distribution Average Max Min - PW_GRID| G-Vectors 406808.0 407025 406800 - PW_GRID| G-Rays 1808.0 1809 1808 - PW_GRID| Real Space Points 406808.0 455625 405000 - - PW_GRID| Information for grid number 2 - PW_GRID| Grid distributed over 28 processors - PW_GRID| Real space group dimensions 28 1 - PW_GRID| the grid is blocked: NO - PW_GRID| Cutoff [a.u.] 83.3 - PW_GRID| spherical cutoff: NO - PW_GRID| Bounds 1 -67 67 Points: 135 - PW_GRID| Bounds 2 -67 67 Points: 135 - PW_GRID| Bounds 3 -67 67 Points: 135 - PW_GRID| Volume element (a.u.^3) 0.1234E-01 Volume (a.u.^3) 30363.9949 - PW_GRID| Grid span FULLSPACE - PW_GRID| Distribution Average Max Min - PW_GRID| G-Vectors 87870.5 88020 87750 - PW_GRID| G-Rays 650.9 652 650 - PW_GRID| Real Space Points 87870.5 91125 72900 - - PW_GRID| Information for grid number 3 - PW_GRID| Grid distributed over 28 processors - PW_GRID| Real space group dimensions 28 1 - PW_GRID| the grid is blocked: NO - PW_GRID| Cutoff [a.u.] 27.8 - PW_GRID| spherical cutoff: NO - PW_GRID| Bounds 1 -37 37 Points: 75 - PW_GRID| Bounds 2 -37 37 Points: 75 - PW_GRID| Bounds 3 -37 37 Points: 75 - PW_GRID| Volume element (a.u.^3) 0.7197E-01 Volume (a.u.^3) 30363.9949 - PW_GRID| Grid span FULLSPACE - PW_GRID| Distribution Average Max Min - PW_GRID| G-Vectors 15067.0 15150 14850 - PW_GRID| G-Rays 200.9 202 198 - PW_GRID| Real Space Points 15067.0 16875 11250 - - PW_GRID| Information for grid number 4 - PW_GRID| Grid distributed over 28 processors - PW_GRID| Real space group dimensions 28 1 - PW_GRID| the grid is blocked: NO - PW_GRID| Cutoff [a.u.] 9.3 - PW_GRID| spherical cutoff: NO - PW_GRID| Bounds 1 -22 22 Points: 45 - PW_GRID| Bounds 2 -22 22 Points: 45 - PW_GRID| Bounds 3 -22 22 Points: 45 - PW_GRID| Volume element (a.u.^3) 0.3332 Volume (a.u.^3) 30363.9949 - PW_GRID| Grid span FULLSPACE - PW_GRID| Distribution Average Max Min - PW_GRID| G-Vectors 3254.5 3285 3195 - PW_GRID| G-Rays 72.3 73 71 - PW_GRID| Real Space Points 3254.5 4050 2025 - - POISSON| Solver PERIODIC - POISSON| Periodicity XYZ - - RS_GRID| Information for grid number 1 - RS_GRID| Bounds 1 -112 112 Points: 225 - RS_GRID| Bounds 2 -112 112 Points: 225 - RS_GRID| Bounds 3 -112 112 Points: 225 - RS_GRID| Real space distribution over 4 groups - RS_GRID| Real space distribution along direction 2 - RS_GRID| Border size 25 - RS_GRID| Real space distribution over 7 groups - RS_GRID| Real space distribution along direction 3 - RS_GRID| Border size 25 - RS_GRID| Distribution Average Max Min - RS_GRID| Planes 106.2 107 106 - RS_GRID| Distribution Average Max Min - RS_GRID| Planes 82.1 83 82 - - RS_GRID| Information for grid number 2 - RS_GRID| Bounds 1 -67 67 Points: 135 - RS_GRID| Bounds 2 -67 67 Points: 135 - RS_GRID| Bounds 3 -67 67 Points: 135 - RS_GRID| Real space distribution over 4 groups - RS_GRID| Real space distribution along direction 2 - RS_GRID| Border size 28 - RS_GRID| Real space distribution over 7 groups - RS_GRID| Real space distribution along direction 3 - RS_GRID| Border size 28 - RS_GRID| Distribution Average Max Min - RS_GRID| Planes 89.8 90 89 - RS_GRID| Distribution Average Max Min - RS_GRID| Planes 75.3 76 75 - - RS_GRID| Information for grid number 3 - RS_GRID| Bounds 1 -37 37 Points: 75 - RS_GRID| Bounds 2 -37 37 Points: 75 - RS_GRID| Bounds 3 -37 37 Points: 75 - RS_GRID| Real space fully replicated - RS_GRID| Group size 1 - - RS_GRID| Information for grid number 4 - RS_GRID| Bounds 1 -22 22 Points: 45 - RS_GRID| Bounds 2 -22 22 Points: 45 - RS_GRID| Bounds 3 -22 22 Points: 45 - RS_GRID| Real space fully replicated - RS_GRID| Group size 1 - - DISTRIBUTION OF THE PARTICLES (ROWS) - Process row Number of particles Number of matrix rows - 0 7 -1 - 1 6 -1 - Sum 13 -1 - - DISTRIBUTION OF THE PARTICLES (COLUMNS) - Process col Number of particles Number of matrix columns - 0 1 -1 - 1 1 -1 - 2 1 -1 - 3 1 -1 - 4 1 -1 - 5 1 -1 - 6 1 -1 - 7 1 -1 - 8 1 -1 - 9 1 -1 - 10 1 -1 - 11 1 -1 - 12 1 -1 - 13 0 -1 - Sum 13 -1 - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 261 - Total number of matrix elements: 26357 - Average number of particle pairs: 10 - Maximum number of particle pairs: 25 - Average number of matrix element: 942 - Maximum number of matrix elements: 3393 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 91 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 4 - Maximum number of blocks per CPU: 5 - Average number of matrix elements per CPU: 295 - Maximum number of matrix elements per CPU: 647 - - Number of electrons: 40 - Number of occupied orbitals: 20 - Number of molecular orbitals: 20 - - Number of orbital functions: 121 - Number of independent orbital functions: 121 - - Extrapolation method: initial_guess - - *** WARNING in qs_initial_guess.F:262 :: User requested to restart the *** - *** wavefunction from the file named: ./Solv_0.37-0.0-RESTART.wfn. This *** - *** file does not exist. Please check the existence of the file or change *** - *** properly the value of the keyword WFN_RESTART_FILE_NAME. Calculation *** - *** continues using ATOMIC GUESS. *** - - - Atomic guess: The first density matrix is obtained in terms of atomic orbitals - and electronic configurations assigned to each atomic kind - - Guess for atomic kind: C - - Electronic structure - Total number of core electrons 2.00 - Total number of valence electrons 4.00 - Total number of electrons 6.00 - Multiplicity not specified - S [ 2.00] 2.00 - P 2.00 - - - ******************************************************************************* - Iteration Convergence Energy [au] - ******************************************************************************* - 1 0.327231 -5.171846354414 - 2 0.243406 -5.237407211855 - 3 0.585645E-03 -5.283736081319 - 4 0.113344E-04 -5.283736390449 - 5 0.562146E-05 -5.283736390525 - 6 0.373780E-05 -5.283736390538 - 7 0.387614E-07 -5.283736390549 - - Energy components [Hartree] Total Energy :: -5.283736390549 - Band Energy :: -1.318690543615 - Kinetic Energy :: 3.419941553466 - Potential Energy :: -8.703677944015 - Virial (-V/T) :: 2.544978564091 - Core Energy :: -8.294092137394 - XC Energy :: -1.376676470246 - Coulomb Energy :: 4.387032217090 - Total Pseudopotential Energy :: -11.748318778537 - Local Pseudopotential Energy :: -12.388386202901 - Nonlocal Pseudopotential Energy :: 0.640067424364 - Confinement :: 0.342850876775 - - Orbital energies State L Occupation Energy[a.u.] Energy[eV] - - 1 0 2.000 -0.483269 -13.150417 - - 1 1 2.000 -0.176076 -4.791281 - - - Total Electron Density at R=0: 0.000246 - - Guess for atomic kind: H - - Electronic structure - Total number of core electrons 0.00 - Total number of valence electrons 1.00 - Total number of electrons 1.00 - Multiplicity not specified - S 1.00 - - - ******************************************************************************* - Iteration Convergence Energy [au] - ******************************************************************************* - 1 0.146049E-02 -0.421767924009 - 2 0.155986E-03 -0.421770124406 - 3 0.193312E-07 -0.421770149791 - - Energy components [Hartree] Total Energy :: -0.421770149791 - Band Energy :: -0.187795475903 - Kinetic Energy :: 0.476713143506 - Potential Energy :: -0.898483293297 - Virial (-V/T) :: 1.884746215910 - Core Energy :: -0.480212605621 - XC Energy :: -0.252068122890 - Coulomb Energy :: 0.310510578720 - Total Pseudopotential Energy :: -0.973576798689 - Local Pseudopotential Energy :: -0.973576798689 - Nonlocal Pseudopotential Energy :: 0.000000000000 - Confinement :: 0.166510495623 - - Orbital energies State L Occupation Energy[a.u.] Energy[eV] - - 1 0 1.000 -0.187795 -5.110175 - - - Total Electron Density at R=0: 0.223082 - - Guess for atomic kind: O - - Electronic structure - Total number of core electrons 2.00 - Total number of valence electrons 6.00 - Total number of electrons 8.00 - Multiplicity not specified - S [ 2.00] 2.00 - P 4.00 - - - ******************************************************************************* - Iteration Convergence Energy [au] - ******************************************************************************* - 1 1.69938 -14.798518114414 - 2 2.16886 -14.874253792865 - 3 0.907499E-01 -15.651960249323 - 4 0.348940E-02 -15.653277219447 - 5 0.142526E-02 -15.653278829294 - 6 0.884102E-03 -15.653279027439 - 7 0.268715E-04 -15.653279151165 - 8 0.171415E-06 -15.653279151285 - - Energy components [Hartree] Total Energy :: -15.653279151285 - Band Energy :: -2.985013233435 - Kinetic Energy :: 11.847839736451 - Potential Energy :: -27.501118887736 - Virial (-V/T) :: 2.321192681492 - Core Energy :: -26.146913442065 - XC Energy :: -3.156740274181 - Coulomb Energy :: 13.650374564961 - Total Pseudopotential Energy :: -38.029576734215 - Local Pseudopotential Energy :: -39.318981387664 - Nonlocal Pseudopotential Energy :: 1.289404653450 - Confinement :: 0.348235556985 - - Orbital energies State L Occupation Energy[a.u.] Energy[eV] - - 1 0 2.000 -0.860035 -23.402743 - - 1 1 4.000 -0.316236 -8.605214 - - - Total Electron Density at R=0: 0.000665 - Re-scaling the density matrix to get the right number of electrons - # Electrons Trace(P) Scaling factor - 40 40.000 1.000 - - - SCF WAVEFUNCTION OPTIMIZATION - - ----------------------------------- OT --------------------------------------- - Minimizer : DIIS : direct inversion - in the iterative subspace - using 7 DIIS vectors - safer DIIS on - Preconditioner : FULL_SINGLE_INVERSE : inversion of - H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T - Precond_solver : DEFAULT - stepsize : 0.08000000 energy_gap : 0.10000000 - eps_taylor : 0.10000E-15 max_taylor : 4 - ----------------------------------- OT --------------------------------------- - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 1 OT DIIS 0.80E-01 0.6 0.12211697 -69.9227646320 -6.99E+01 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 2 OT DIIS 0.80E-01 0.8 0.08397991 -71.5488849278 -1.63E+00 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 3 OT DIIS 0.80E-01 0.8 0.06432705 -72.3568418033 -8.08E-01 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 4 OT DIIS 0.80E-01 0.8 0.05737364 -73.1900458544 -8.33E-01 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 5 OT DIIS 0.80E-01 0.8 0.03623630 -73.7413152872 -5.51E-01 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 6 OT DIIS 0.80E-01 0.8 0.02687733 -73.9835995051 -2.42E-01 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 7 OT DIIS 0.80E-01 0.8 0.01682164 -74.0451613466 -6.16E-02 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 8 OT DIIS 0.80E-01 0.8 0.01172379 -74.1060462003 -6.09E-02 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 9 OT DIIS 0.80E-01 0.9 0.00685204 -74.1347934213 -2.87E-02 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 10 OT DIIS 0.80E-01 0.8 0.00557939 -74.1452592701 -1.05E-02 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 11 OT DIIS 0.80E-01 0.8 0.00529907 -74.1545329360 -9.27E-03 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 12 OT DIIS 0.80E-01 0.8 0.00204013 -74.1583772496 -3.84E-03 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 13 OT DIIS 0.80E-01 0.8 0.00125361 -74.1604256086 -2.05E-03 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 14 OT DIIS 0.80E-01 0.8 0.00081727 -74.1611323749 -7.07E-04 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 15 OT DIIS 0.80E-01 0.8 0.00059499 -74.1614246428 -2.92E-04 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 16 OT DIIS 0.80E-01 0.8 0.00040833 -74.1616124349 -1.88E-04 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 17 OT DIIS 0.80E-01 0.8 0.00032383 -74.1616836330 -7.12E-05 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 18 OT DIIS 0.80E-01 0.8 0.00024259 -74.1617425930 -5.90E-05 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 19 OT DIIS 0.80E-01 0.8 0.00019028 -74.1617752692 -3.27E-05 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 20 OT DIIS 0.80E-01 0.8 0.00014769 -74.1617987237 -2.35E-05 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 21 OT DIIS 0.80E-01 0.8 0.00011570 -74.1618110663 -1.23E-05 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 22 OT DIIS 0.80E-01 0.8 0.00009372 -74.1618181547 -7.09E-06 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 23 OT DIIS 0.80E-01 0.8 0.00007276 -74.1618237906 -5.64E-06 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 24 OT DIIS 0.80E-01 0.8 0.00005773 -74.1618267716 -2.98E-06 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 25 OT DIIS 0.80E-01 0.8 0.00004629 -74.1618286021 -1.83E-06 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 26 OT DIIS 0.80E-01 0.8 0.00003663 -74.1618296881 -1.09E-06 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 27 OT DIIS 0.80E-01 0.8 0.00002919 -74.1618303402 -6.52E-07 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 28 OT DIIS 0.80E-01 0.8 0.00002316 -74.1618307348 -3.95E-07 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 29 OT DIIS 0.80E-01 0.8 0.00001912 -74.1618309323 -1.98E-07 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 30 OT DIIS 0.80E-01 0.8 0.00001585 -74.1618310522 -1.20E-07 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 31 OT DIIS 0.80E-01 0.8 0.00001283 -74.1618311407 -8.86E-08 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 32 OT DIIS 0.80E-01 0.8 0.00001054 -74.1618311976 -5.69E-08 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 33 OT DIIS 0.80E-01 0.8 0.00000864 -74.1618312407 -4.31E-08 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 34 OT DIIS 0.80E-01 0.8 0.00000720 -74.1618312662 -2.54E-08 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 35 OT DIIS 0.80E-01 0.8 0.00000603 -74.1618312851 -1.89E-08 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 36 OT DIIS 0.80E-01 0.8 0.00000510 -74.1618313004 -1.53E-08 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 37 OT DIIS 0.80E-01 0.8 0.00000446 -74.1618313105 -1.01E-08 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 38 OT DIIS 0.80E-01 0.8 0.00000385 -74.1618313187 -8.25E-09 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 39 OT DIIS 0.80E-01 0.8 0.00000332 -74.1618313255 -6.75E-09 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 40 OT DIIS 0.80E-01 0.8 0.00000288 -74.1618313308 -5.30E-09 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 41 OT DIIS 0.80E-01 0.8 0.00000245 -74.1618313356 -4.81E-09 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 42 OT DIIS 0.80E-01 0.8 0.00000212 -74.1618313387 -3.05E-09 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 43 OT DIIS 0.80E-01 0.8 0.00000178 -74.1618313411 -2.49E-09 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 44 OT DIIS 0.80E-01 0.8 0.00000148 -74.1618313429 -1.80E-09 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 45 OT DIIS 0.80E-01 0.8 0.00000124 -74.1618313441 -1.15E-09 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 46 OT DIIS 0.80E-01 0.9 0.00000101 -74.1618313448 -7.33E-10 - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - 47 OT DIIS 0.80E-01 0.8 0.00000081 -74.1618313453 -4.29E-10 - - *** SCF run converged in 47 steps *** - - - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - Overlap energy of the core charge distribution: 0.00000242417664 - Self energy of the core charge distribution: -187.02580487381152 - Core Hamiltonian energy: 55.54257423380538 - Hartree energy: 76.76711718225495 - Exchange-correlation energy: -19.43594060717809 - Dispersion energy: -0.00977970450525 - - Total energy: -74.16183134525791 - - outer SCF iter = 1 RMS gradient = 0.81E-06 energy = -74.1618313453 - outer SCF loop converged in 1 iterations or 47 steps - - - !-----------------------------------------------------------------------------! - Mulliken Population Analysis - - # Atom Element Kind Atomic population Net charge - 1 C 1 3.984867 0.015133 - 2 C 1 4.077879 -0.077879 - 3 C 1 3.913577 0.086423 - 4 H 2 0.898355 0.101645 - 5 O 3 6.208620 -0.208620 - 6 C 1 4.255056 -0.255056 - 7 H 2 0.878166 0.121834 - 8 H 2 0.895576 0.104424 - 9 O 3 6.133234 -0.133234 - 10 O 3 6.093371 -0.093371 - 11 H 2 0.894525 0.105475 - 12 H 2 0.886697 0.113303 - 13 H 2 0.880075 0.119925 - # Total charge 40.000000 0.000000 - - !-----------------------------------------------------------------------------! - - !-----------------------------------------------------------------------------! - Hirshfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 C 1 4.000 3.350 0.650 - 2 C 1 4.000 3.767 0.233 - 3 C 1 4.000 3.835 0.165 - 4 H 2 1.000 0.952 0.048 - 5 O 3 6.000 6.476 -0.476 - 6 C 1 4.000 4.086 -0.086 - 7 H 2 1.000 0.909 0.091 - 8 H 2 1.000 0.929 0.071 - 9 O 3 6.000 6.428 -0.428 - 10 O 3 6.000 6.407 -0.407 - 11 H 2 1.000 0.961 0.039 - 12 H 2 1.000 0.952 0.048 - 13 H 2 1.000 0.948 0.052 - - Total Charge 0.000 - !-----------------------------------------------------------------------------! - - Trace(PS): 40.0000000000 - Electronic density on regular grids: -40.0000000000 0.0000000000 - Core density on regular grids: 40.0000000000 -0.0000000000 - Total charge density on r-space grids: -0.0000000000 - Total charge density g-space grids: -0.0000000000 - - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -74.161831345521179 - - - ATOMIC FORCES in [a.u.] - - # Atom Kind Element X Y Z - 1 1 C -0.02543205 0.04647274 -0.04576210 - 2 1 C -0.02384518 0.04070368 -0.06382020 - 3 1 C 0.02413716 0.00267013 -0.01594700 - 4 2 H 0.02331229 -0.00303660 0.01752014 - 5 3 O -0.00330258 -0.00031879 0.01926047 - 6 1 C -0.01124607 -0.02554273 0.02814433 - 7 2 H -0.01321314 0.01947427 0.01821504 - 8 2 H -0.01528903 -0.00477150 0.01334457 - 9 3 O 0.00705728 0.00564402 0.03059922 - 10 3 O 0.03607999 -0.08625169 0.01012960 - 11 2 H -0.00531559 -0.01159595 -0.00486571 - 12 2 H -0.01370828 -0.00250871 -0.00716084 - 13 2 H 0.02104090 0.01869862 0.00050029 - SUM OF ATOMIC FORCES 0.00027571 -0.00036251 0.00015781 0.00048201 - - ------------------------------------------------------------------------------- - - - - - DBCSR STATISTICS - - - - - ------------------------------------------------------------------------------- - COUNTER TOTAL BLAS SMM ACC - flops 5 x 20 x 20 24000 100.0% 0.0% 0.0% - flops 13 x 20 x 20 72800 100.0% 0.0% 0.0% - flops 5 x 5 x 20 1050000 100.0% 0.0% 0.0% - flops 5 x 13 x 20 2730000 100.0% 0.0% 0.0% - flops 13 x 5 x 20 2730000 100.0% 0.0% 0.0% - flops 54 x 20 x 5 3110400 100.0% 0.0% 0.0% - flops 5 x 20 x 5 3636000 100.0% 0.0% 0.0% - flops 67 x 20 x 5 3859200 100.0% 0.0% 0.0% - flops 20 x 20 x 5 4512000 100.0% 0.0% 0.0% - flops 20 x 20 x 20 6672000 100.0% 0.0% 0.0% - flops 54 x 20 x 13 9434880 100.0% 0.0% 0.0% - flops 13 x 13 x 20 9464000 100.0% 0.0% 0.0% - flops 54 x 20 x 20 10108800 100.0% 0.0% 0.0% - flops 5 x 20 x 13 11029200 100.0% 0.0% 0.0% - flops 13 x 20 x 5 11029200 100.0% 0.0% 0.0% - flops 67 x 20 x 13 11706240 100.0% 0.0% 0.0% - flops 67 x 20 x 20 12542400 100.0% 0.0% 0.0% - flops 20 x 20 x 13 13686400 100.0% 0.0% 0.0% - flops 13 x 20 x 13 33455240 100.0% 0.0% 0.0% - flops total 150.852760E+06 100.0% 0.0% 0.0% - flops max/rank 87.058120E+06 100.0% 0.0% 0.0% - matmuls inhomo. stacks 0 0.0% 0.0% 0.0% - matmuls total 26209 100.0% 0.0% 0.0% - number of processed stacks 12233 100.0% 0.0% 0.0% - average stack size 2.1 0.0 0.0 - marketing flops 164.257696E+06 - ------------------------------------------------------------------------------- - # multiplications 1040 - max memory usage/rank 311.861248E+06 - # max total images/rank 7 - # MPI messages exchanged 3028480 - # MPI messages filtered 0 - MPI messages size (elements): - total size 60.974020E+06 - min size 0.000000E+00 - max size 1.340000E+03 - average size 20.133539E+00 - MPI breakdown and total messages size (bytes): - size <= 128 2859636 0 - 128 < size <= 8192 161434 416063336 - 8192 < size <= 32768 7410 71728800 - 32768 < size <= 131072 0 0 - 131072 < size <= 4194304 0 0 - 4194304 < size <= 16777216 0 0 - 16777216 < size 0 0 - ------------------------------------------------------------------------------- - Warning: using a non-square number of MPI ranks might lead to poor performance. - used ranks: 28 - suggested : 25 49 - ------------------------------------------------------------------------------- - - MEMORY| Estimated peak process memory [MiB] 298 - - ------------------------------------------------------------------------------- - ---- MULTIGRID INFO ---- - ------------------------------------------------------------------------------- - count for grid 1: 110888 cutoff [a.u.] 250.00 - count for grid 2: 67832 cutoff [a.u.] 83.33 - count for grid 3: 38068 cutoff [a.u.] 27.78 - count for grid 4: 7104 cutoff [a.u.] 9.26 - total gridlevel count : 223892 - - ------------------------------------------------------------------------------- - - - - - MESSAGE PASSING PERFORMANCE - - - - - ------------------------------------------------------------------------------- - - ROUTINE CALLS TOT TIME [s] AVE VOLUME [Bytes] PERFORMANCE [MB/s] - MP_Group 5 0.000 - MP_Bcast 2370 0.009 120247. 30442.16 - MP_Allreduce 8751 1.290 181. 1.23 - MP_Sync 51 0.003 - MP_Alltoall 4123 1.548 1382531. 3682.81 - MP_SendRecv 876 0.907 355083. 342.97 - MP_ISendRecv 5184 0.013 83700. 34235.90 - MP_Wait 145452 2.740 - MP_comm_split 47 0.001 - MP_ISend 230604 0.097 10294. 24486.66 - MP_IRecv 227748 0.046 10386. 51680.72 - MP_Recv 27 0.000 1936. 2128.59 - MP_Memory 153498 0.028 - ------------------------------------------------------------------------------- - - - ------------------------------------------------------------------------------- - - - - - R E F E R E N C E S - - - - - ------------------------------------------------------------------------------- - - CP2K version 4.1, the CP2K developers group (2016). - CP2K is freely available from https://www.cp2k.org/ . - - Schuett, Ole; Messmer, Peter; Hutter, Juerg; VandeVondele, Joost. - Electronic Structure Calculations on Graphics Processing Units, John Wiley & Sons, Ltd, 173-190 (2016). - GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory. - http://dx.doi.org/10.1002/9781118670712.ch8 - - - Borstnik, U; VandeVondele, J; Weber, V; Hutter, J. - PARALLEL COMPUTING, 40 (5-6), 47-58 (2014). - Sparse matrix multiplication: The distributed block-compressed sparse - row library. - http://dx.doi.org/10.1016/j.parco.2014.03.012 - - - Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J. - WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014). - CP2K: atomistic simulations of condensed matter systems. - http://dx.doi.org/10.1002/wcms.1159 - - - Grimme, S; Ehrlich, S; Goerigk, L. - JOURNAL OF COMPUTATIONAL CHEMISTRY, 32, 1456 (2011). - Effect of the damping function in dispersion corrected density functional theory. - http://dx.doi.org/10.1002/jcc.21759 - - - Grimme, S; Antony, J; Ehrlich, S; Krieg, H. - JOURNAL OF CHEMICAL PHYSICS, 132 (15), 154104 (2010). - A consistent and accurate ab initio parametrization of density - functional dispersion correction (DFT-D) for the 94 elements H-Pu. - http://dx.doi.org/10.1063/1.3382344 - - - Krack, M. - THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005). - Pseudopotentials for H to Kr optimized for gradient-corrected - exchange-correlation functionals. - http://dx.doi.org/10.1007/s00214-005-0655-y - - - VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T; - Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005). - QUICKSTEP: Fast and accurate density functional calculations using a - mixed Gaussian and plane waves approach. - http://dx.doi.org/10.1016/j.cpc.2004.12.014 - - - Frigo, M; Johnson, SG. - PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005). - The design and implementation of FFTW3. - http://dx.doi.org/10.1109/JPROC.2004.840301 - - - VandeVondele, J; Hutter, J. - JOURNAL OF CHEMICAL PHYSICS, 118 (10), 4365-4369 (2003). - An efficient orbital transformation method for electronic structure - calculations. - http://dx.doi.org/10.1063/1.1543154 - - - Hartwigsen, C; Goedecker, S; Hutter, J. - PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998). - Relativistic separable dual-space Gaussian pseudopotentials from H to Rn. - http://dx.doi.org/10.1103/PhysRevB.58.3641 - - - Lippert, G; Hutter, J; Parrinello, M. - MOLECULAR PHYSICS, 92 (3), 477-487 (1997). - A hybrid Gaussian and plane wave density functional scheme. - http://dx.doi.org/10.1080/002689797170220 - - - Goedecker, S; Teter, M; Hutter, J. - PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996). - Separable dual-space Gaussian pseudopotentials. - http://dx.doi.org/10.1103/PhysRevB.54.1703 - - - BECKE, AD. PHYSICAL REVIEW A, 38 (6), 3098-3100 (1988). - DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT - ASYMPTOTIC-BEHAVIOR. - http://dx.doi.org/10.1103/PhysRevA.38.3098 - - - LEE, CT; YANG, WT; PARR, RG. - PHYSICAL REVIEW B, 37 (2), 785-789 (1988). - DEVELOPMENT OF THE COLLE-SALVETTI CORRELATION-ENERGY FORMULA INTO A - FUNCTIONAL OF THE ELECTRON-DENSITY. - http://dx.doi.org/10.1103/PhysRevB.37.785 - - - ------------------------------------------------------------------------------- - - - - - T I M I N G - - - - - ------------------------------------------------------------------------------- - SUBROUTINE CALLS ASD SELF TIME TOTAL TIME - MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM - CP2K 1 1.0 0.019 0.025 39.922 39.924 - qs_forces 1 2.0 0.000 0.000 39.637 39.637 - qs_energies 1 3.0 0.000 0.000 38.957 38.957 - scf_env_do_scf 1 4.0 0.000 0.000 38.327 38.327 - scf_env_do_scf_inner_loop 47 5.0 0.001 0.005 37.802 37.802 - rebuild_ks_matrix 48 6.9 0.000 0.000 23.473 23.482 - qs_ks_build_kohn_sham_matrix 48 7.9 0.007 0.019 23.473 23.482 - qs_ks_update_qs_env 48 6.0 0.001 0.001 22.800 22.809 - pw_transfer 577 10.1 0.036 0.046 14.984 16.075 - fft_wrap_pw1pw2 481 11.2 0.004 0.005 14.528 15.602 - fft_wrap_pw1pw2_250 193 11.7 1.131 1.163 13.168 14.450 - qs_rho_update_rho 48 6.0 0.000 0.000 13.711 13.711 - calculate_rho_elec 48 7.0 0.274 1.101 13.711 13.711 - fft3d_ps 481 13.2 7.329 8.819 11.213 12.356 - density_rs2pw 48 8.0 0.002 0.003 11.575 12.218 - sum_up_and_integrate 48 8.9 0.228 0.259 10.386 10.429 - integrate_v_rspace 48 9.9 0.141 0.758 10.158 10.205 - rs_pw_transfer 388 10.4 0.004 0.005 9.600 9.797 - potential_pw2rs 48 10.9 0.021 0.022 9.421 9.433 - qs_vxc_create 48 8.9 0.001 0.002 7.730 7.831 - xc_vxc_pw_create 48 9.9 0.492 0.555 7.729 7.829 - pw_nn_compose_r 384 11.4 4.267 4.305 5.466 5.844 - xc_rho_set_and_dset_create 48 10.9 0.570 0.626 4.004 4.710 - rs_pw_transfer_PW2RS_250 50 12.8 1.750 1.811 3.392 3.494 - mp_waitany 6464 12.4 2.891 3.200 2.891 3.200 - rs_pw_transfer_RS2PW_250 50 9.9 1.491 1.642 2.775 2.984 - mp_alltoall_z22v 481 15.2 2.139 2.779 2.139 2.779 - rs_grid_zero 292 10.0 2.509 2.571 2.509 2.571 - dbcsr_multiply_generic 1040 11.1 0.024 0.026 1.794 2.384 - x_to_yz 240 14.8 1.019 1.087 2.154 2.252 - yz_to_x 241 13.6 0.717 0.847 1.720 1.981 - qs_scf_new_mos 47 6.0 0.000 0.000 1.844 1.846 - qs_scf_loop_do_ot 47 7.0 0.000 0.000 1.844 1.846 - ot_scf_mini 47 8.0 0.001 0.001 1.759 1.761 - rs_pw_transfer_PW2RS_90 48 12.9 0.579 0.614 1.488 1.608 - mp_sendrecv_dm2 768 12.4 1.200 1.590 1.200 1.590 - fft_wrap_pw1pw2_90 96 12.5 0.080 0.101 1.141 1.498 - pw_poisson_solve 48 8.9 0.890 0.904 1.376 1.377 - mp_sum_d 2457 10.1 0.852 1.334 0.852 1.334 - make_m2s 2080 12.1 0.026 0.026 0.646 1.215 - pw_scatter_p 240 13.8 1.113 1.188 1.113 1.188 - ot_mini 47 9.0 0.000 0.000 1.171 1.173 - rs_pw_transfer_RS2PW_90 48 10.0 0.663 0.697 1.130 1.154 - xc_functional_eval 96 11.9 0.001 0.001 0.540 1.082 - qs_ot_get_derivative 47 10.0 0.001 0.001 1.057 1.059 - make_images 2080 13.1 0.130 0.140 0.455 1.027 - pw_gather_p 241 12.6 0.970 1.016 0.970 1.016 - multiply_cannon 1040 12.1 0.137 0.145 0.885 0.972 - mp_waitall_1 138988 14.3 0.603 0.825 0.603 0.825 - qs_ot_get_derivative_diag 46 11.0 0.002 0.002 0.807 0.808 - ------------------------------------------------------------------------------- - - The number of warnings for this run is : 1 - - ------------------------------------------------------------------------------- - **** **** ****** ** PROGRAM ENDED AT 2019-08-10 12:44:21.899 - ***** ** *** *** ** PROGRAM RAN ON c038 - ** **** ****** PROGRAM RAN BY fengw - ***** ** ** ** ** PROGRAM PROCESS ID 21094 - **** ** ******* ** PROGRAM STOPPED IN /data/fengw/PC-LiTFSI/energy/BLYP/0.3 - 7_CBM_VBM/KS/29000/test diff --git a/tests/cp2k/cp2k_output_duplicate_header b/tests/cp2k/cp2k_output_duplicate_header new file mode 100644 index 000000000..21f877d22 --- /dev/null +++ b/tests/cp2k/cp2k_output_duplicate_header @@ -0,0 +1,2841 @@ + DBCSR| Multiplication driver XSMM + DBCSR| Multrec recursion limit 512 + DBCSR| Multiplication stack size 1000 + DBCSR| Maximum elements for images UNLIMITED + DBCSR| Multiplicative factor virtual images 1 + DBCSR| Multiplication size stacks 3 + DBCSR| Number of 3D layers SINGLE + DBCSR| Use MPI memory allocation T + DBCSR| Use RMA algorithm F + DBCSR| Use Communication thread T + DBCSR| Communication thread load 87 + + + **** **** ****** ** PROGRAM STARTED AT 2020-08-14 06:09:53.115 + ***** ** *** *** ** PROGRAM STARTED ON c026.hpc.xmu + ** **** ****** PROGRAM STARTED BY ch2_101 + ***** ** ** ** ** PROGRAM PROCESS ID 19586 + **** ** ******* ** PROGRAM STARTED IN /data/ch2_101/ybzhuang/project02/prin + t_stress/small_system + + CP2K| version string: CP2K version 6.1 + CP2K| source code revision number: svn:18464 + CP2K| cp2kflags: libint fftw3 libxc parallel mpi3 scalapack xsmm libderiv_max_a + CP2K| m1=5 libint_max_am=6 + CP2K| is freely available from https://www.cp2k.org/ + CP2K| Program compiled at Sun May 24 15:58:16 CST 2020 + CP2K| Program compiled on login01 + CP2K| Program compiled for local + CP2K| Data directory path /data/ch2_101/ybzhuang/basis + CP2K| Input file name input.inp + + GLOBAL| Force Environment number 1 + GLOBAL| Basis set file name BASIS_MOLOPT + GLOBAL| Potential file name GTH_POTENTIALS + GLOBAL| MM Potential file name MM_POTENTIAL + GLOBAL| Coordinate file name __STD_INPUT__ + GLOBAL| Method name CP2K + GLOBAL| Project name PROJECT + GLOBAL| Preferred FFT library FFTW3 + GLOBAL| Preferred diagonalization lib. SL + GLOBAL| Run type ENERGY_FORCE + GLOBAL| All-to-all communication in single precision F + GLOBAL| FFTs using library dependent lengths F + GLOBAL| Global print level MEDIUM + GLOBAL| Total number of message passing processes 28 + GLOBAL| Number of threads for this process 1 + GLOBAL| This output is from process 0 + GLOBAL| CPU model name : Intel(R) Xeon(R) CPU E5-2680 v4 @ 2.40GHz + + MEMORY| system memory details [Kb] + MEMORY| rank 0 min max average + MEMORY| MemTotal 65401984 65401984 65401984 65401984 + MEMORY| MemFree 61249532 61249532 61249532 61249532 + MEMORY| Buffers 130692 130692 130692 130692 + MEMORY| Cached 1878912 1878912 1878912 1878912 + MEMORY| Slab 248924 248924 248924 248924 + MEMORY| SReclaimable 59404 59404 59404 59404 + MEMORY| MemLikelyFree 63318540 63318540 63318540 63318540 + + + *** Fundamental physical constants (SI units) *** + + *** Literature: B. J. Mohr and B. N. Taylor, + *** CODATA recommended values of the fundamental physical + *** constants: 2006, Web Version 5.1 + *** http://physics.nist.gov/constants + + Speed of light in vacuum [m/s] 2.99792458000000E+08 + Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06 + Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12 + Planck constant (h) [J*s] 6.62606896000000E-34 + Planck constant (h-bar) [J*s] 1.05457162825177E-34 + Elementary charge [C] 1.60217648700000E-19 + Electron mass [kg] 9.10938215000000E-31 + Electron g factor [ ] -2.00231930436220E+00 + Proton mass [kg] 1.67262163700000E-27 + Fine-structure constant 7.29735253760000E-03 + Rydberg constant [1/m] 1.09737315685270E+07 + Avogadro constant [1/mol] 6.02214179000000E+23 + Boltzmann constant [J/K] 1.38065040000000E-23 + Atomic mass unit [kg] 1.66053878200000E-27 + Bohr radius [m] 5.29177208590000E-11 + + *** Conversion factors *** + + [u] -> [a.u.] 1.82288848426455E+03 + [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00 + [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01 + [a.u.] -> [s] 2.41888432650478E-17 + [a.u.] -> [fs] 2.41888432650478E-02 + [a.u.] -> [J] 4.35974393937059E-18 + [a.u.] -> [N] 8.23872205491840E-08 + [a.u.] -> [K] 3.15774647902944E+05 + [a.u.] -> [kJ/mol] 2.62549961709828E+03 + [a.u.] -> [kcal/mol] 6.27509468713739E+02 + [a.u.] -> [Pa] 2.94210107994716E+13 + [a.u.] -> [bar] 2.94210107994716E+08 + [a.u.] -> [atm] 2.90362800883016E+08 + [a.u.] -> [eV] 2.72113838565563E+01 + [a.u.] -> [Hz] 6.57968392072181E+15 + [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 + [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 + + + CELL_TOP| Volume [angstrom^3]: 302.722 + CELL_TOP| Vector a [angstrom 5.038 0.000 0.000 |a| = 5.038 + CELL_TOP| Vector b [angstrom -2.519 4.363 0.000 |b| = 5.038 + CELL_TOP| Vector c [angstrom 0.000 0.000 13.772 |c| = 13.772 + CELL_TOP| Angle (b,c), alpha [degree]: 90.000 + CELL_TOP| Angle (a,c), beta [degree]: 90.000 + CELL_TOP| Angle (a,b), gamma [degree]: 120.000 + CELL_TOP| Numerically orthorhombic: NO + + GENERATE| Preliminary Number of Bonds generated: 0 + GENERATE| Achieved consistency in connectivity generation. + + CELL| Volume [angstrom^3]: 302.722 + CELL| Vector a [angstrom]: 5.038 0.000 0.000 |a| = 5.038 + CELL| Vector b [angstrom]: -2.519 4.363 0.000 |b| = 5.038 + CELL| Vector c [angstrom]: 0.000 0.000 13.772 |c| = 13.772 + CELL| Angle (b,c), alpha [degree]: 90.000 + CELL| Angle (a,c), beta [degree]: 90.000 + CELL| Angle (a,b), gamma [degree]: 120.000 + CELL| Numerically orthorhombic: NO + + CELL_REF| Volume [angstrom^3]: 302.722 + CELL_REF| Vector a [angstrom 5.038 0.000 0.000 |a| = 5.038 + CELL_REF| Vector b [angstrom -2.519 4.363 0.000 |b| = 5.038 + CELL_REF| Vector c [angstrom 0.000 0.000 13.772 |c| = 13.772 + CELL_REF| Angle (b,c), alpha [degree]: 90.000 + CELL_REF| Angle (a,c), beta [degree]: 90.000 + CELL_REF| Angle (a,b), gamma [degree]: 120.000 + CELL_REF| Numerically orthorhombic: NO + + ******************************************************************************* + ******************************************************************************* + ** ** + ** ##### ## ## ** + ** ## ## ## ## ## ** + ** ## ## ## ###### ** + ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** + ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** + ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** + ** ## ### ## ## ## ## ## ## ## ## ## ## ** + ** ####### ##### ## ##### ## ## #### ## ##### ## ** + ** ## ## ** + ** ** + ** ... make the atoms dance ** + ** ** + ** Copyright (C) by CP2K developers group (2000 - 2018) ** + ** ** + ******************************************************************************* + + DFT| Spin unrestricted (spin-polarized) Kohn-Sham calculation UKS + DFT| Multiplicity 1 + DFT| Number of spin states 2 + DFT| Charge 0 + DFT| Self-interaction correction (SIC) NO + DFT| Cutoffs: density 1.000000E-10 + DFT| gradient 1.000000E-10 + DFT| tau 1.000000E-10 + DFT| cutoff_smoothing_range 0.000000E+00 + DFT| XC density smoothing NONE + DFT| XC derivatives PW + + DFT+U| Method MULLIKEN + DFT+U| Check atomic kind information for details + FUNCTIONAL| ROUTINE=NEW + FUNCTIONAL| PBE: + FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18, + FUNCTIONAL| pp. 3865-3868, (1996){spin polarized} + vdW POTENTIAL| Pair Potential + vdW POTENTIAL| DFT-D3 (Version 3.1) + vdW POTENTIAL| Potential Form: S. Grimme et al, JCP 132: 154104 (2010) + vdW POTENTIAL| Zero Damping + vdW POTENTIAL| Cutoff Radius [Bohr]: 20.00 + vdW POTENTIAL| s6 Scaling Factor: 1.0000 + vdW POTENTIAL| sr6 Scaling Factor: 1.2170 + vdW POTENTIAL| s8 Scaling Factor: 0.7220 + vdW POTENTIAL| Cutoff for CN calculation: 0.1000E-05 + + QS| Method: GPW + QS| Density plane wave grid type NON-SPHERICAL FULLSPACE + QS| Number of grid levels: 4 + QS| Density cutoff [a.u.]: 200.0 + QS| Multi grid cutoff [a.u.]: 1) grid level 200.0 + QS| 2) grid level 66.7 + QS| 3) grid level 22.2 + QS| 4) grid level 7.4 + QS| Grid level progression factor: 3.0 + QS| Relative density cutoff [a.u.]: 30.0 + QS| Consistent realspace mapping and integration + QS| Interaction thresholds: eps_pgf_orb: 3.2E-07 + QS| eps_filter_matrix: 0.0E+00 + QS| eps_core_charge: 1.0E-15 + QS| eps_rho_gspace: 1.0E-13 + QS| eps_rho_rspace: 1.0E-13 + QS| eps_gvg_rspace: 3.2E-07 + QS| eps_ppl: 1.0E-02 + QS| eps_ppnl: 3.2E-09 + + + ATOMIC KIND INFORMATION + + 1. Atomic kind: Fe1 Number of atoms: 6 + + Orbital Basis Set DZVP-MOLOPT-SR-GTH + + Number of orbital shell sets: 1 + Number of orbital shells: 8 + Number of primitive Cartesian functions: 6 + Number of Cartesian basis functions: 31 + Number of spherical basis functions: 26 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 8.424366 -0.545589 + 4.825220 -0.832336 + 2.198939 0.958990 + 0.891661 0.416271 + 0.316231 0.012631 + 0.103474 -0.013505 + + 1 2 3s 8.424366 -0.106056 + 4.825220 -0.104587 + 2.198939 0.052318 + 0.891661 -0.169042 + 0.316231 0.061854 + 0.103474 0.122891 + + 1 3 4s 8.424366 -0.333477 + 4.825220 -0.289267 + 2.198939 -0.125861 + 0.891661 -1.004000 + 0.316231 0.780774 + 0.103474 -0.187846 + + 1 4 3px 8.424366 -1.658234 + 4.825220 1.618912 + 2.198939 1.969078 + 0.891661 0.523780 + 0.316231 0.024574 + 0.103474 -0.000798 + 1 4 3py 8.424366 -1.658234 + 4.825220 1.618912 + 2.198939 1.969078 + 0.891661 0.523780 + 0.316231 0.024574 + 0.103474 -0.000798 + 1 4 3pz 8.424366 -1.658234 + 4.825220 1.618912 + 2.198939 1.969078 + 0.891661 0.523780 + 0.316231 0.024574 + 0.103474 -0.000798 + + 1 5 4px 8.424366 -0.105249 + 4.825220 -0.126123 + 2.198939 -0.349657 + 0.891661 -0.133470 + 0.316231 0.170554 + 0.103474 0.054381 + 1 5 4py 8.424366 -0.105249 + 4.825220 -0.126123 + 2.198939 -0.349657 + 0.891661 -0.133470 + 0.316231 0.170554 + 0.103474 0.054381 + 1 5 4pz 8.424366 -0.105249 + 4.825220 -0.126123 + 2.198939 -0.349657 + 0.891661 -0.133470 + 0.316231 0.170554 + 0.103474 0.054381 + + 1 6 4dx2 8.424366 7.918298 + 4.825220 5.112663 + 2.198939 2.118663 + 0.891661 0.465004 + 0.316231 0.065856 + 0.103474 0.002769 + 1 6 4dxy 8.424366 13.714895 + 4.825220 8.855393 + 2.198939 3.669632 + 0.891661 0.805411 + 0.316231 0.114066 + 0.103474 0.004796 + 1 6 4dxz 8.424366 13.714895 + 4.825220 8.855393 + 2.198939 3.669632 + 0.891661 0.805411 + 0.316231 0.114066 + 0.103474 0.004796 + 1 6 4dy2 8.424366 7.918298 + 4.825220 5.112663 + 2.198939 2.118663 + 0.891661 0.465004 + 0.316231 0.065856 + 0.103474 0.002769 + 1 6 4dyz 8.424366 13.714895 + 4.825220 8.855393 + 2.198939 3.669632 + 0.891661 0.805411 + 0.316231 0.114066 + 0.103474 0.004796 + 1 6 4dz2 8.424366 7.918298 + 4.825220 5.112663 + 2.198939 2.118663 + 0.891661 0.465004 + 0.316231 0.065856 + 0.103474 0.002769 + + 1 7 5dx2 8.424366 -4.223614 + 4.825220 -1.970584 + 2.198939 -1.543490 + 0.891661 -0.041381 + 0.316231 0.082821 + 0.103474 0.021964 + 1 7 5dxy 8.424366 -7.315513 + 4.825220 -3.413151 + 2.198939 -2.673404 + 0.891661 -0.071673 + 0.316231 0.143450 + 0.103474 0.038042 + 1 7 5dxz 8.424366 -7.315513 + 4.825220 -3.413151 + 2.198939 -2.673404 + 0.891661 -0.071673 + 0.316231 0.143450 + 0.103474 0.038042 + 1 7 5dy2 8.424366 -4.223614 + 4.825220 -1.970584 + 2.198939 -1.543490 + 0.891661 -0.041381 + 0.316231 0.082821 + 0.103474 0.021964 + 1 7 5dyz 8.424366 -7.315513 + 4.825220 -3.413151 + 2.198939 -2.673404 + 0.891661 -0.071673 + 0.316231 0.143450 + 0.103474 0.038042 + 1 7 5dz2 8.424366 -4.223614 + 4.825220 -1.970584 + 2.198939 -1.543490 + 0.891661 -0.041381 + 0.316231 0.082821 + 0.103474 0.021964 + + 1 8 5fx3 8.424366 -1.141046 + 4.825220 0.521593 + 2.198939 -0.648365 + 0.891661 -0.481511 + 0.316231 -0.065954 + 0.103474 0.007610 + 1 8 5fx2y 8.424366 -2.551456 + 4.825220 1.166317 + 2.198939 -1.449789 + 0.891661 -1.076690 + 0.316231 -0.147477 + 0.103474 0.017017 + 1 8 5fx2z 8.424366 -2.551456 + 4.825220 1.166317 + 2.198939 -1.449789 + 0.891661 -1.076690 + 0.316231 -0.147477 + 0.103474 0.017017 + 1 8 5fxy2 8.424366 -2.551456 + 4.825220 1.166317 + 2.198939 -1.449789 + 0.891661 -1.076690 + 0.316231 -0.147477 + 0.103474 0.017017 + 1 8 5fxyz 8.424366 -4.419252 + 4.825220 2.020120 + 2.198939 -2.511108 + 0.891661 -1.864883 + 0.316231 -0.255438 + 0.103474 0.029474 + 1 8 5fxz2 8.424366 -2.551456 + 4.825220 1.166317 + 2.198939 -1.449789 + 0.891661 -1.076690 + 0.316231 -0.147477 + 0.103474 0.017017 + 1 8 5fy3 8.424366 -1.141046 + 4.825220 0.521593 + 2.198939 -0.648365 + 0.891661 -0.481511 + 0.316231 -0.065954 + 0.103474 0.007610 + 1 8 5fy2z 8.424366 -2.551456 + 4.825220 1.166317 + 2.198939 -1.449789 + 0.891661 -1.076690 + 0.316231 -0.147477 + 0.103474 0.017017 + 1 8 5fyz2 8.424366 -2.551456 + 4.825220 1.166317 + 2.198939 -1.449789 + 0.891661 -1.076690 + 0.316231 -0.147477 + 0.103474 0.017017 + 1 8 5fz3 8.424366 -1.141046 + 4.825220 0.521593 + 2.198939 -0.648365 + 0.891661 -0.481511 + 0.316231 -0.065954 + 0.103474 0.007610 + + GTH Potential information for GTH-PBE-q16 + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 3.858025 + Electronic configuration (s p d ...): 4 6 6 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.360000 6.756789 -0.228833 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.278263 0.629506 7.913132 + 7.913132 -10.215810 + 1 0.251383 -7.932133 7.697079 + 7.697079 -9.107307 + 2 0.222856 -12.385799 + + A DFT+U correction is applied to atoms of this atomic kind: + Angular quantum momentum number L: 2 + U(eff) = (U - J) value in [eV]: 3.000 + + 2. Atomic kind: Fe2 Number of atoms: 6 + + Orbital Basis Set DZVP-MOLOPT-SR-GTH + + Number of orbital shell sets: 1 + Number of orbital shells: 8 + Number of primitive Cartesian functions: 6 + Number of Cartesian basis functions: 31 + Number of spherical basis functions: 26 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 8.424366 -0.545589 + 4.825220 -0.832336 + 2.198939 0.958990 + 0.891661 0.416271 + 0.316231 0.012631 + 0.103474 -0.013505 + + 1 2 3s 8.424366 -0.106056 + 4.825220 -0.104587 + 2.198939 0.052318 + 0.891661 -0.169042 + 0.316231 0.061854 + 0.103474 0.122891 + + 1 3 4s 8.424366 -0.333477 + 4.825220 -0.289267 + 2.198939 -0.125861 + 0.891661 -1.004000 + 0.316231 0.780774 + 0.103474 -0.187846 + + 1 4 3px 8.424366 -1.658234 + 4.825220 1.618912 + 2.198939 1.969078 + 0.891661 0.523780 + 0.316231 0.024574 + 0.103474 -0.000798 + 1 4 3py 8.424366 -1.658234 + 4.825220 1.618912 + 2.198939 1.969078 + 0.891661 0.523780 + 0.316231 0.024574 + 0.103474 -0.000798 + 1 4 3pz 8.424366 -1.658234 + 4.825220 1.618912 + 2.198939 1.969078 + 0.891661 0.523780 + 0.316231 0.024574 + 0.103474 -0.000798 + + 1 5 4px 8.424366 -0.105249 + 4.825220 -0.126123 + 2.198939 -0.349657 + 0.891661 -0.133470 + 0.316231 0.170554 + 0.103474 0.054381 + 1 5 4py 8.424366 -0.105249 + 4.825220 -0.126123 + 2.198939 -0.349657 + 0.891661 -0.133470 + 0.316231 0.170554 + 0.103474 0.054381 + 1 5 4pz 8.424366 -0.105249 + 4.825220 -0.126123 + 2.198939 -0.349657 + 0.891661 -0.133470 + 0.316231 0.170554 + 0.103474 0.054381 + + 1 6 4dx2 8.424366 7.918298 + 4.825220 5.112663 + 2.198939 2.118663 + 0.891661 0.465004 + 0.316231 0.065856 + 0.103474 0.002769 + 1 6 4dxy 8.424366 13.714895 + 4.825220 8.855393 + 2.198939 3.669632 + 0.891661 0.805411 + 0.316231 0.114066 + 0.103474 0.004796 + 1 6 4dxz 8.424366 13.714895 + 4.825220 8.855393 + 2.198939 3.669632 + 0.891661 0.805411 + 0.316231 0.114066 + 0.103474 0.004796 + 1 6 4dy2 8.424366 7.918298 + 4.825220 5.112663 + 2.198939 2.118663 + 0.891661 0.465004 + 0.316231 0.065856 + 0.103474 0.002769 + 1 6 4dyz 8.424366 13.714895 + 4.825220 8.855393 + 2.198939 3.669632 + 0.891661 0.805411 + 0.316231 0.114066 + 0.103474 0.004796 + 1 6 4dz2 8.424366 7.918298 + 4.825220 5.112663 + 2.198939 2.118663 + 0.891661 0.465004 + 0.316231 0.065856 + 0.103474 0.002769 + + 1 7 5dx2 8.424366 -4.223614 + 4.825220 -1.970584 + 2.198939 -1.543490 + 0.891661 -0.041381 + 0.316231 0.082821 + 0.103474 0.021964 + 1 7 5dxy 8.424366 -7.315513 + 4.825220 -3.413151 + 2.198939 -2.673404 + 0.891661 -0.071673 + 0.316231 0.143450 + 0.103474 0.038042 + 1 7 5dxz 8.424366 -7.315513 + 4.825220 -3.413151 + 2.198939 -2.673404 + 0.891661 -0.071673 + 0.316231 0.143450 + 0.103474 0.038042 + 1 7 5dy2 8.424366 -4.223614 + 4.825220 -1.970584 + 2.198939 -1.543490 + 0.891661 -0.041381 + 0.316231 0.082821 + 0.103474 0.021964 + 1 7 5dyz 8.424366 -7.315513 + 4.825220 -3.413151 + 2.198939 -2.673404 + 0.891661 -0.071673 + 0.316231 0.143450 + 0.103474 0.038042 + 1 7 5dz2 8.424366 -4.223614 + 4.825220 -1.970584 + 2.198939 -1.543490 + 0.891661 -0.041381 + 0.316231 0.082821 + 0.103474 0.021964 + + 1 8 5fx3 8.424366 -1.141046 + 4.825220 0.521593 + 2.198939 -0.648365 + 0.891661 -0.481511 + 0.316231 -0.065954 + 0.103474 0.007610 + 1 8 5fx2y 8.424366 -2.551456 + 4.825220 1.166317 + 2.198939 -1.449789 + 0.891661 -1.076690 + 0.316231 -0.147477 + 0.103474 0.017017 + 1 8 5fx2z 8.424366 -2.551456 + 4.825220 1.166317 + 2.198939 -1.449789 + 0.891661 -1.076690 + 0.316231 -0.147477 + 0.103474 0.017017 + 1 8 5fxy2 8.424366 -2.551456 + 4.825220 1.166317 + 2.198939 -1.449789 + 0.891661 -1.076690 + 0.316231 -0.147477 + 0.103474 0.017017 + 1 8 5fxyz 8.424366 -4.419252 + 4.825220 2.020120 + 2.198939 -2.511108 + 0.891661 -1.864883 + 0.316231 -0.255438 + 0.103474 0.029474 + 1 8 5fxz2 8.424366 -2.551456 + 4.825220 1.166317 + 2.198939 -1.449789 + 0.891661 -1.076690 + 0.316231 -0.147477 + 0.103474 0.017017 + 1 8 5fy3 8.424366 -1.141046 + 4.825220 0.521593 + 2.198939 -0.648365 + 0.891661 -0.481511 + 0.316231 -0.065954 + 0.103474 0.007610 + 1 8 5fy2z 8.424366 -2.551456 + 4.825220 1.166317 + 2.198939 -1.449789 + 0.891661 -1.076690 + 0.316231 -0.147477 + 0.103474 0.017017 + 1 8 5fyz2 8.424366 -2.551456 + 4.825220 1.166317 + 2.198939 -1.449789 + 0.891661 -1.076690 + 0.316231 -0.147477 + 0.103474 0.017017 + 1 8 5fz3 8.424366 -1.141046 + 4.825220 0.521593 + 2.198939 -0.648365 + 0.891661 -0.481511 + 0.316231 -0.065954 + 0.103474 0.007610 + + GTH Potential information for GTH-PBE-q16 + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 3.858025 + Electronic configuration (s p d ...): 4 6 6 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.360000 6.756789 -0.228833 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.278263 0.629506 7.913132 + 7.913132 -10.215810 + 1 0.251383 -7.932133 7.697079 + 7.697079 -9.107307 + 2 0.222856 -12.385799 + + A DFT+U correction is applied to atoms of this atomic kind: + Angular quantum momentum number L: 2 + U(eff) = (U - J) value in [eV]: 3.000 + + 3. Atomic kind: O Number of atoms: 18 + + Orbital Basis Set DZVP-MOLOPT-SR-GTH + + Number of orbital shell sets: 1 + Number of orbital shells: 5 + Number of primitive Cartesian functions: 5 + Number of Cartesian basis functions: 14 + Number of spherical basis functions: 13 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 10.389228 0.396646 + 3.849621 0.208811 + 1.388401 -0.301641 + 0.496955 -0.274061 + 0.162492 -0.033677 + + 1 2 3s 10.389228 0.303673 + 3.849621 0.240943 + 1.388401 -0.313066 + 0.496955 -0.043055 + 0.162492 0.213991 + + 1 3 3px 10.389228 -1.530415 + 3.849621 -1.371928 + 1.388401 -0.761951 + 0.496955 -0.253695 + 0.162492 -0.035541 + 1 3 3py 10.389228 -1.530415 + 3.849621 -1.371928 + 1.388401 -0.761951 + 0.496955 -0.253695 + 0.162492 -0.035541 + 1 3 3pz 10.389228 -1.530415 + 3.849621 -1.371928 + 1.388401 -0.761951 + 0.496955 -0.253695 + 0.162492 -0.035541 + + 1 4 4px 10.389228 -0.565392 + 3.849621 -0.038231 + 1.388401 -0.382373 + 0.496955 0.179070 + 0.162492 0.122714 + 1 4 4py 10.389228 -0.565392 + 3.849621 -0.038231 + 1.388401 -0.382373 + 0.496955 0.179070 + 0.162492 0.122714 + 1 4 4pz 10.389228 -0.565392 + 3.849621 -0.038231 + 1.388401 -0.382373 + 0.496955 0.179070 + 0.162492 0.122714 + + 1 5 4dx2 10.389228 1.867377 + 3.849621 0.670994 + 1.388401 1.353441 + 0.496955 0.273538 + 0.162492 0.006620 + 1 5 4dxy 10.389228 3.234392 + 3.849621 1.162195 + 1.388401 2.344229 + 0.496955 0.473781 + 0.162492 0.011466 + 1 5 4dxz 10.389228 3.234392 + 3.849621 1.162195 + 1.388401 2.344229 + 0.496955 0.473781 + 0.162492 0.011466 + 1 5 4dy2 10.389228 1.867377 + 3.849621 0.670994 + 1.388401 1.353441 + 0.496955 0.273538 + 0.162492 0.006620 + 1 5 4dyz 10.389228 3.234392 + 3.849621 1.162195 + 1.388401 2.344229 + 0.496955 0.473781 + 0.162492 0.011466 + 1 5 4dz2 10.389228 1.867377 + 3.849621 0.670994 + 1.388401 1.353441 + 0.496955 0.273538 + 0.162492 0.006620 + + GTH Potential information for GTH-PBE-q6 + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 8.360253 + Electronic configuration (s p d ...): 2 4 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.244554 -16.667215 2.487311 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.220956 18.337458 + 1 0.211332 + + + MOLECULE KIND INFORMATION + + + All atoms are their own molecule, skipping detailed information + + + TOTAL NUMBERS AND MAXIMUM NUMBERS + + Total number of - Atomic kinds: 3 + - Atoms: 30 + - Shell sets: 30 + - Shells: 186 + - Primitive Cartesian functions: 162 + - Cartesian basis functions: 624 + - Spherical basis functions: 546 + + Maximum angular momentum of- Orbital basis functions: 3 + - Local part of the GTH pseudopotential: 2 + - Non-local part of the GTH pseudopotential: 3 + + + MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom + + Atom Kind Element X Y Z Z(eff) Mass + + 1 1 Fe 26 0.000000 0.000000 1.992808 16.00 55.8450 + 2 2 Fe 26 0.000000 0.000000 8.878808 16.00 55.8450 + 3 1 Fe 26 0.000000 0.000000 11.779192 16.00 55.8450 + 4 2 Fe 26 0.000000 0.000000 4.893192 16.00 55.8450 + 5 1 Fe 26 2.519000 1.454345 6.583475 16.00 55.8450 + 6 2 Fe 26 2.519000 1.454345 13.469475 16.00 55.8450 + 7 1 Fe 26 2.519000 1.454345 2.597858 16.00 55.8450 + 8 2 Fe 26 2.519000 1.454345 9.483858 16.00 55.8450 + 9 1 Fe 26 0.000000 2.908691 11.174142 16.00 55.8450 + 10 2 Fe 26 0.000000 2.908691 4.288142 16.00 55.8450 + 11 1 Fe 26 0.000000 2.908691 7.188525 16.00 55.8450 + 12 2 Fe 26 0.000000 2.908691 0.302525 16.00 55.8450 + 13 3 O 8 1.541124 0.000000 3.443000 6.00 15.9994 + 14 3 O 8 1.748438 3.028383 3.443000 6.00 15.9994 + 15 3 O 8 -0.770562 1.334653 3.443000 6.00 15.9994 + 16 3 O 8 0.770562 1.334653 10.329000 6.00 15.9994 + 17 3 O 8 -1.748438 3.028383 10.329000 6.00 15.9994 + 18 3 O 8 3.496876 0.000000 10.329000 6.00 15.9994 + 19 3 O 8 4.060124 1.454345 8.033667 6.00 15.9994 + 20 3 O 8 1.748438 0.119693 8.033667 6.00 15.9994 + 21 3 O 8 1.748438 2.788998 8.033667 6.00 15.9994 + 22 3 O 8 3.289562 2.788998 1.147667 6.00 15.9994 + 23 3 O 8 3.289562 0.119693 1.147667 6.00 15.9994 + 24 3 O 8 0.977876 1.454345 1.147667 6.00 15.9994 + 25 3 O 8 1.541124 2.908691 12.624333 6.00 15.9994 + 26 3 O 8 -0.770562 1.574038 12.624333 6.00 15.9994 + 27 3 O 8 -0.770562 4.243343 12.624333 6.00 15.9994 + 28 3 O 8 0.770562 4.243343 5.738333 6.00 15.9994 + 29 3 O 8 0.770562 1.574038 5.738333 6.00 15.9994 + 30 3 O 8 -1.541124 2.908691 5.738333 6.00 15.9994 + + + + + SCF PARAMETERS Density guess: ATOMIC + -------------------------------------------------------- + max_scf: 1 + max_scf_history: 0 + max_diis: 4 + -------------------------------------------------------- + eps_scf: 3.00E-07 + eps_scf_history: 0.00E+00 + eps_diis: 1.00E-01 + eps_eigval: 1.00E-05 + -------------------------------------------------------- + level_shift [a.u.]: 0.00 + -------------------------------------------------------- + No outer SCF + + PW_GRID| Information for grid number 1 + PW_GRID| Grid distributed over 28 processors + PW_GRID| Real space group dimensions 28 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 200.0 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -32 31 Points: 64 + PW_GRID| Bounds 2 -32 31 Points: 64 + PW_GRID| Bounds 3 -90 89 Points: 180 + PW_GRID| Volume element (a.u.^3) 0.2771E-02 Volume (a.u.^3) 2042.8693 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 26331.4 26368 26304 + PW_GRID| G-Rays 411.4 412 411 + PW_GRID| Real Space Points 26331.4 34560 23040 + + PW_GRID| Information for grid number 2 + PW_GRID| Grid distributed over 28 processors + PW_GRID| Real space group dimensions 28 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 66.7 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -18 17 Points: 36 + PW_GRID| Bounds 2 -18 17 Points: 36 + PW_GRID| Bounds 3 -48 47 Points: 96 + PW_GRID| Volume element (a.u.^3) 0.1642E-01 Volume (a.u.^3) 2042.8693 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 4443.4 4680 4212 + PW_GRID| G-Rays 123.4 130 117 + PW_GRID| Real Space Points 4443.4 6912 3456 + + PW_GRID| Information for grid number 3 + PW_GRID| Grid distributed over 28 processors + PW_GRID| Real space group dimensions 2 14 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 22.2 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -12 11 Points: 24 + PW_GRID| Bounds 2 -12 11 Points: 24 + PW_GRID| Bounds 3 -30 29 Points: 60 + PW_GRID| Volume element (a.u.^3) 0.5911E-01 Volume (a.u.^3) 2042.8693 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 1234.3 1320 1176 + PW_GRID| G-Rays 51.4 55 49 + PW_GRID| Real Space Points 1234.3 1440 720 + + PW_GRID| Information for grid number 4 + PW_GRID| Grid distributed over 28 processors + PW_GRID| Real space group dimensions 2 14 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 7.4 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -6 5 Points: 12 + PW_GRID| Bounds 2 -6 5 Points: 12 + PW_GRID| Bounds 3 -16 15 Points: 32 + PW_GRID| Volume element (a.u.^3) 0.4433 Volume (a.u.^3) 2042.8693 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 164.6 216 108 + PW_GRID| G-Rays 13.7 18 9 + PW_GRID| Real Space Points 164.6 192 0 + + POISSON| Solver PERIODIC + POISSON| Periodicity XYZ + + RS_GRID| Information for grid number 1 + RS_GRID| Bounds 1 -32 31 Points: 64 + RS_GRID| Bounds 2 -32 31 Points: 64 + RS_GRID| Bounds 3 -90 89 Points: 180 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 2 + RS_GRID| Bounds 1 -18 17 Points: 36 + RS_GRID| Bounds 2 -18 17 Points: 36 + RS_GRID| Bounds 3 -48 47 Points: 96 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 3 + RS_GRID| Bounds 1 -12 11 Points: 24 + RS_GRID| Bounds 2 -12 11 Points: 24 + RS_GRID| Bounds 3 -30 29 Points: 60 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 4 + RS_GRID| Bounds 1 -6 5 Points: 12 + RS_GRID| Bounds 2 -6 5 Points: 12 + RS_GRID| Bounds 3 -16 15 Points: 32 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + Spin 1 + + Number of electrons: 150 + Number of occupied orbitals: 150 + Number of molecular orbitals: 150 + + Spin 2 + + Number of electrons: 150 + Number of occupied orbitals: 150 + Number of molecular orbitals: 150 + + Number of orbital functions: 546 + Number of independent orbital functions: 546 + + Extrapolation method: initial_guess + + Atomic guess: The first density matrix is obtained in terms of atomic orbitals + and electronic configurations assigned to each atomic kind + + Guess for atomic kind: Fe1 + + Electronic structure + Total number of core electrons 10.00 + Total number of valence electrons 13.00 + Total number of electrons 23.00 + Multiplicity sextet + Alpha Electrons + S [ 1.00 1.00] 1.00 + P [ 3.00] 3.00 + D 5.00 + Beta Electrons + S [ 1.00 1.00] 1.00 + P [ 3.00] 3.00 + D 0.00 + + + ******************************************************************************* + Iteration Convergence Energy [au] + ******************************************************************************* + 1 2.54209 -120.150614842433 + 2 1.43784 -120.903351751461 + 3 0.736235E-01 -120.985109878427 + 4 0.120693E-01 -120.985393690991 + 5 0.262156E-02 -120.985401118823 + 6 0.157468E-02 -120.985401426562 + 7 0.698268E-04 -120.985401612034 + 8 0.487778E-04 -120.985401612190 + 9 0.441372E-04 -120.985401612211 + 10 0.115128E-05 -120.985401612298 + 11 0.585531E-06 -120.985401612298 + + Energy components [Hartree] Total Energy :: -120.985401612298 + Band Energy :: -39.640843232782 + Kinetic Energy :: 64.276269679946 + Potential Energy :: -185.261671292244 + Virial (-V/T) :: 2.882271672185 + Core Energy :: -194.271167227349 + XC Energy :: -11.804081492160 + Coulomb Energy :: 85.089847107212 + Total Pseudopotential Energy :: -258.570236844263 + Local Pseudopotential Energy :: -236.048731410826 + Nonlocal Pseudopotential Energy :: -22.521505433437 + Confinement :: 0.227999369674 + + Orbital energies State Spin L Occupation Energy[a.u.] Energy[eV] + + 1 alpha 0 1.000 -5.019588 -136.589933 + 1 beta 0 1.000 -4.775625 -129.951372 + + 1 alpha 1 3.000 -3.674975 -100.001167 + 1 beta 1 3.000 -3.438324 -93.561566 + + 1 alpha 2 5.000 -1.701146 -46.290539 + 1 beta 2 0.000 -1.485400 -40.419800 + + + Total Electron Density at R=0: 0.000188 + + Guess for atomic kind: Fe2 + + Electronic structure + Total number of core electrons 10.00 + Total number of valence electrons 13.00 + Total number of electrons 23.00 + Multiplicity sextet + Alpha Electrons + S [ 1.00 1.00] 1.00 + P [ 3.00] 3.00 + D 0.00 + Beta Electrons + S [ 1.00 1.00] 1.00 + P [ 3.00] 3.00 + D 5.00 + + + ******************************************************************************* + Iteration Convergence Energy [au] + ******************************************************************************* + 1 2.54209 -120.150614842433 + 2 1.43784 -120.903351751461 + 3 0.736235E-01 -120.985109878427 + 4 0.120693E-01 -120.985393690991 + 5 0.262156E-02 -120.985401118823 + 6 0.157468E-02 -120.985401426562 + 7 0.698268E-04 -120.985401612034 + 8 0.487778E-04 -120.985401612190 + 9 0.441372E-04 -120.985401612210 + 10 0.115128E-05 -120.985401612297 + 11 0.585535E-06 -120.985401612298 + + Energy components [Hartree] Total Energy :: -120.985401612298 + Band Energy :: -39.640843232767 + Kinetic Energy :: 64.276269679939 + Potential Energy :: -185.261671292237 + Virial (-V/T) :: 2.882271672185 + Core Energy :: -194.271167227344 + XC Energy :: -11.804081492159 + Coulomb Energy :: 85.089847107206 + Total Pseudopotential Energy :: -258.570236844251 + Local Pseudopotential Energy :: -236.048731410817 + Nonlocal Pseudopotential Energy :: -22.521505433434 + Confinement :: 0.227999369674 + + Orbital energies State Spin L Occupation Energy[a.u.] Energy[eV] + + 1 alpha 0 1.000 -4.775625 -129.951372 + 1 beta 0 1.000 -5.019588 -136.589933 + + 1 alpha 1 3.000 -3.438324 -93.561566 + 1 beta 1 3.000 -3.674975 -100.001167 + + 1 alpha 2 0.000 -1.485400 -40.419800 + 1 beta 2 5.000 -1.701146 -46.290539 + + + Total Electron Density at R=0: 0.000188 + + Guess for atomic kind: O + + Electronic structure + Total number of core electrons 2.00 + Total number of valence electrons 6.00 + Total number of electrons 8.00 + Multiplicity not specified + S [ 2.00] 2.00 + P 4.00 + + + ******************************************************************************* + Iteration Convergence Energy [au] + ******************************************************************************* + 1 1.67054 -14.836051221656 + 2 2.12470 -14.897900780399 + 3 0.100150 -15.654295189160 + 4 0.189307E-01 -15.655828842238 + 5 0.464435E-02 -15.655882433232 + 6 0.259395E-02 -15.655884790195 + 7 0.516014E-04 -15.655885857622 + 8 0.157374E-05 -15.655885858066 + 9 0.783512E-06 -15.655885858066 + + Energy components [Hartree] Total Energy :: -15.655885858066 + Band Energy :: -2.983129541149 + Kinetic Energy :: 11.754767937471 + Potential Energy :: -27.410653795537 + Virial (-V/T) :: 2.331875366774 + Core Energy :: -26.153524299614 + XC Energy :: -3.157392735430 + Coulomb Energy :: 13.655031176977 + Total Pseudopotential Energy :: -37.943031004163 + Local Pseudopotential Energy :: -39.220423834999 + Nonlocal Pseudopotential Energy :: 1.277392830837 + Confinement :: 0.347387670777 + + Orbital energies State L Occupation Energy[a.u.] Energy[eV] + + 1 0 2.000 -0.861523 -23.443221 + + 1 1 4.000 -0.315021 -8.572160 + + + Total Electron Density at R=0: 0.000093 + + Spin 1 + Re-scaling the density matrix to get the right number of electrons for spin 1 + # Electrons Trace(P) Scaling factor + 150 131.956 1.137 + + Spin 2 + Re-scaling the density matrix to get the right number of electrons for spin 2 + # Electrons Trace(P) Scaling factor + 150 131.956 1.137 + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : DIIS : direct inversion + in the iterative subspace + using 7 DIIS vectors + safer DIIS on + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + + *** WARNING in dft_plus_u.F:1457 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges. Check your input, if *** + *** this warning persists or try a different method! *** + + 1 OT DIIS 0.80E-01 1.8 0.02028625 -1761.4177347284 -1.76E+03 + + Leaving inner SCF loop after reaching 1 steps. + + + + DBCSR| Multiplication driver XSMM + DBCSR| Multrec recursion limit 512 + DBCSR| Multiplication stack size 1000 + DBCSR| Maximum elements for images UNLIMITED + DBCSR| Multiplicative factor virtual images 1 + DBCSR| Multiplication size stacks 3 + DBCSR| Number of 3D layers SINGLE + DBCSR| Use MPI memory allocation T + DBCSR| Use RMA algorithm F + DBCSR| Use Communication thread T + DBCSR| Communication thread load 87 + + + **** **** ****** ** PROGRAM STARTED AT 2020-08-14 06:09:53.115 + ***** ** *** *** ** PROGRAM STARTED ON c026.hpc.xmu + ** **** ****** PROGRAM STARTED BY ch2_101 + ***** ** ** ** ** PROGRAM PROCESS ID 19586 + **** ** ******* ** PROGRAM STARTED IN /data/ch2_101/ybzhuang/project02/prin + t_stress/small_system + + CP2K| version string: CP2K version 6.1 + CP2K| source code revision number: svn:18464 + CP2K| cp2kflags: libint fftw3 libxc parallel mpi3 scalapack xsmm libderiv_max_a + CP2K| m1=5 libint_max_am=6 + CP2K| is freely available from https://www.cp2k.org/ + CP2K| Program compiled at Sun May 24 15:58:16 CST 2020 + CP2K| Program compiled on login01 + CP2K| Program compiled for local + CP2K| Data directory path /data/ch2_101/ybzhuang/basis + CP2K| Input file name input.inp + + GLOBAL| Force Environment number 1 + GLOBAL| Basis set file name BASIS_MOLOPT + GLOBAL| Potential file name GTH_POTENTIALS + GLOBAL| MM Potential file name MM_POTENTIAL + GLOBAL| Coordinate file name __STD_INPUT__ + GLOBAL| Method name CP2K + GLOBAL| Project name PROJECT + GLOBAL| Preferred FFT library FFTW3 + GLOBAL| Preferred diagonalization lib. SL + GLOBAL| Run type ENERGY_FORCE + GLOBAL| All-to-all communication in single precision F + GLOBAL| FFTs using library dependent lengths F + GLOBAL| Global print level MEDIUM + GLOBAL| Total number of message passing processes 28 + GLOBAL| Number of threads for this process 1 + GLOBAL| This output is from process 0 + GLOBAL| CPU model name : Intel(R) Xeon(R) CPU E5-2680 v4 @ 2.40GHz + + MEMORY| system memory details [Kb] + MEMORY| rank 0 min max average + MEMORY| MemTotal 65401984 65401984 65401984 65401984 + MEMORY| MemFree 61249532 61249532 61249532 61249532 + MEMORY| Buffers 130692 130692 130692 130692 + MEMORY| Cached 1878912 1878912 1878912 1878912 + MEMORY| Slab 248924 248924 248924 248924 + MEMORY| SReclaimable 59404 59404 59404 59404 + MEMORY| MemLikelyFree 63318540 63318540 63318540 63318540 + + + *** Fundamental physical constants (SI units) *** + + *** Literature: B. J. Mohr and B. N. Taylor, + *** CODATA recommended values of the fundamental physical + *** constants: 2006, Web Version 5.1 + *** http://physics.nist.gov/constants + + Speed of light in vacuum [m/s] 2.99792458000000E+08 + Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06 + Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12 + Planck constant (h) [J*s] 6.62606896000000E-34 + Planck constant (h-bar) [J*s] 1.05457162825177E-34 + Elementary charge [C] 1.60217648700000E-19 + Electron mass [kg] 9.10938215000000E-31 + Electron g factor [ ] -2.00231930436220E+00 + Proton mass [kg] 1.67262163700000E-27 + Fine-structure constant 7.29735253760000E-03 + Rydberg constant [1/m] 1.09737315685270E+07 + Avogadro constant [1/mol] 6.02214179000000E+23 + Boltzmann constant [J/K] 1.38065040000000E-23 + Atomic mass unit [kg] 1.66053878200000E-27 + Bohr radius [m] 5.29177208590000E-11 + + *** Conversion factors *** + + [u] -> [a.u.] 1.82288848426455E+03 + [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00 + [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01 + [a.u.] -> [s] 2.41888432650478E-17 + [a.u.] -> [fs] 2.41888432650478E-02 + [a.u.] -> [J] 4.35974393937059E-18 + [a.u.] -> [N] 8.23872205491840E-08 + [a.u.] -> [K] 3.15774647902944E+05 + [a.u.] -> [kJ/mol] 2.62549961709828E+03 + [a.u.] -> [kcal/mol] 6.27509468713739E+02 + [a.u.] -> [Pa] 2.94210107994716E+13 + [a.u.] -> [bar] 2.94210107994716E+08 + [a.u.] -> [atm] 2.90362800883016E+08 + [a.u.] -> [eV] 2.72113838565563E+01 + [a.u.] -> [Hz] 6.57968392072181E+15 + [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 + [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 + + + CELL_TOP| Volume [angstrom^3]: 302.722 + CELL_TOP| Vector a [angstrom 5.038 0.000 0.000 |a| = 5.038 + CELL_TOP| Vector b [angstrom -2.519 4.363 0.000 |b| = 5.038 + CELL_TOP| Vector c [angstrom 0.000 0.000 13.772 |c| = 13.772 + CELL_TOP| Angle (b,c), alpha [degree]: 90.000 + CELL_TOP| Angle (a,c), beta [degree]: 90.000 + CELL_TOP| Angle (a,b), gamma [degree]: 120.000 + CELL_TOP| Numerically orthorhombic: NO + + GENERATE| Preliminary Number of Bonds generated: 0 + GENERATE| Achieved consistency in connectivity generation. + + CELL| Volume [angstrom^3]: 302.722 + CELL| Vector a [angstrom]: 5.038 0.000 0.000 |a| = 5.038 + CELL| Vector b [angstrom]: -2.519 4.363 0.000 |b| = 5.038 + CELL| Vector c [angstrom]: 0.000 0.000 13.772 |c| = 13.772 + CELL| Angle (b,c), alpha [degree]: 90.000 + CELL| Angle (a,c), beta [degree]: 90.000 + CELL| Angle (a,b), gamma [degree]: 120.000 + CELL| Numerically orthorhombic: NO + + CELL_REF| Volume [angstrom^3]: 302.722 + CELL_REF| Vector a [angstrom 5.038 0.000 0.000 |a| = 5.038 + CELL_REF| Vector b [angstrom -2.519 4.363 0.000 |b| = 5.038 + CELL_REF| Vector c [angstrom 0.000 0.000 13.772 |c| = 13.772 + CELL_REF| Angle (b,c), alpha [degree]: 90.000 + CELL_REF| Angle (a,c), beta [degree]: 90.000 + CELL_REF| Angle (a,b), gamma [degree]: 120.000 + CELL_REF| Numerically orthorhombic: NO + + ******************************************************************************* + ******************************************************************************* + ** ** + ** ##### ## ## ** + ** ## ## ## ## ## ** + ** ## ## ## ###### ** + ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** + ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** + ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** + ** ## ### ## ## ## ## ## ## ## ## ## ## ** + ** ####### ##### ## ##### ## ## #### ## ##### ## ** + ** ## ## ** + ** ** + ** ... make the atoms dance ** + ** ** + ** Copyright (C) by CP2K developers group (2000 - 2018) ** + ** ** + ******************************************************************************* + + DFT| Spin unrestricted (spin-polarized) Kohn-Sham calculation UKS + DFT| Multiplicity 1 + DFT| Number of spin states 2 + DFT| Charge 0 + DFT| Self-interaction correction (SIC) NO + DFT| Cutoffs: density 1.000000E-10 + DFT| gradient 1.000000E-10 + DFT| tau 1.000000E-10 + DFT| cutoff_smoothing_range 0.000000E+00 + DFT| XC density smoothing NONE + DFT| XC derivatives PW + + DFT+U| Method MULLIKEN + DFT+U| Check atomic kind information for details + FUNCTIONAL| ROUTINE=NEW + FUNCTIONAL| PBE: + FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18, + FUNCTIONAL| pp. 3865-3868, (1996){spin polarized} + vdW POTENTIAL| Pair Potential + vdW POTENTIAL| DFT-D3 (Version 3.1) + vdW POTENTIAL| Potential Form: S. Grimme et al, JCP 132: 154104 (2010) + vdW POTENTIAL| Zero Damping + vdW POTENTIAL| Cutoff Radius [Bohr]: 20.00 + vdW POTENTIAL| s6 Scaling Factor: 1.0000 + vdW POTENTIAL| sr6 Scaling Factor: 1.2170 + vdW POTENTIAL| s8 Scaling Factor: 0.7220 + vdW POTENTIAL| Cutoff for CN calculation: 0.1000E-05 + + QS| Method: GPW + QS| Density plane wave grid type NON-SPHERICAL FULLSPACE + QS| Number of grid levels: 4 + QS| Density cutoff [a.u.]: 200.0 + QS| Multi grid cutoff [a.u.]: 1) grid level 200.0 + QS| 2) grid level 66.7 + QS| 3) grid level 22.2 + QS| 4) grid level 7.4 + QS| Grid level progression factor: 3.0 + QS| Relative density cutoff [a.u.]: 30.0 + QS| Consistent realspace mapping and integration + QS| Interaction thresholds: eps_pgf_orb: 3.2E-07 + QS| eps_filter_matrix: 0.0E+00 + QS| eps_core_charge: 1.0E-15 + QS| eps_rho_gspace: 1.0E-13 + QS| eps_rho_rspace: 1.0E-13 + QS| eps_gvg_rspace: 3.2E-07 + QS| eps_ppl: 1.0E-02 + QS| eps_ppnl: 3.2E-09 + + + ATOMIC KIND INFORMATION + + 1. Atomic kind: Fe1 Number of atoms: 6 + + Orbital Basis Set DZVP-MOLOPT-SR-GTH + + Number of orbital shell sets: 1 + Number of orbital shells: 8 + Number of primitive Cartesian functions: 6 + Number of Cartesian basis functions: 31 + Number of spherical basis functions: 26 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 8.424366 -0.545589 + 4.825220 -0.832336 + 2.198939 0.958990 + 0.891661 0.416271 + 0.316231 0.012631 + 0.103474 -0.013505 + + 1 2 3s 8.424366 -0.106056 + 4.825220 -0.104587 + 2.198939 0.052318 + 0.891661 -0.169042 + 0.316231 0.061854 + 0.103474 0.122891 + + 1 3 4s 8.424366 -0.333477 + 4.825220 -0.289267 + 2.198939 -0.125861 + 0.891661 -1.004000 + 0.316231 0.780774 + 0.103474 -0.187846 + + 1 4 3px 8.424366 -1.658234 + 4.825220 1.618912 + 2.198939 1.969078 + 0.891661 0.523780 + 0.316231 0.024574 + 0.103474 -0.000798 + 1 4 3py 8.424366 -1.658234 + 4.825220 1.618912 + 2.198939 1.969078 + 0.891661 0.523780 + 0.316231 0.024574 + 0.103474 -0.000798 + 1 4 3pz 8.424366 -1.658234 + 4.825220 1.618912 + 2.198939 1.969078 + 0.891661 0.523780 + 0.316231 0.024574 + 0.103474 -0.000798 + + 1 5 4px 8.424366 -0.105249 + 4.825220 -0.126123 + 2.198939 -0.349657 + 0.891661 -0.133470 + 0.316231 0.170554 + 0.103474 0.054381 + 1 5 4py 8.424366 -0.105249 + 4.825220 -0.126123 + 2.198939 -0.349657 + 0.891661 -0.133470 + 0.316231 0.170554 + 0.103474 0.054381 + 1 5 4pz 8.424366 -0.105249 + 4.825220 -0.126123 + 2.198939 -0.349657 + 0.891661 -0.133470 + 0.316231 0.170554 + 0.103474 0.054381 + + 1 6 4dx2 8.424366 7.918298 + 4.825220 5.112663 + 2.198939 2.118663 + 0.891661 0.465004 + 0.316231 0.065856 + 0.103474 0.002769 + 1 6 4dxy 8.424366 13.714895 + 4.825220 8.855393 + 2.198939 3.669632 + 0.891661 0.805411 + 0.316231 0.114066 + 0.103474 0.004796 + 1 6 4dxz 8.424366 13.714895 + 4.825220 8.855393 + 2.198939 3.669632 + 0.891661 0.805411 + 0.316231 0.114066 + 0.103474 0.004796 + 1 6 4dy2 8.424366 7.918298 + 4.825220 5.112663 + 2.198939 2.118663 + 0.891661 0.465004 + 0.316231 0.065856 + 0.103474 0.002769 + 1 6 4dyz 8.424366 13.714895 + 4.825220 8.855393 + 2.198939 3.669632 + 0.891661 0.805411 + 0.316231 0.114066 + 0.103474 0.004796 + 1 6 4dz2 8.424366 7.918298 + 4.825220 5.112663 + 2.198939 2.118663 + 0.891661 0.465004 + 0.316231 0.065856 + 0.103474 0.002769 + + 1 7 5dx2 8.424366 -4.223614 + 4.825220 -1.970584 + 2.198939 -1.543490 + 0.891661 -0.041381 + 0.316231 0.082821 + 0.103474 0.021964 + 1 7 5dxy 8.424366 -7.315513 + 4.825220 -3.413151 + 2.198939 -2.673404 + 0.891661 -0.071673 + 0.316231 0.143450 + 0.103474 0.038042 + 1 7 5dxz 8.424366 -7.315513 + 4.825220 -3.413151 + 2.198939 -2.673404 + 0.891661 -0.071673 + 0.316231 0.143450 + 0.103474 0.038042 + 1 7 5dy2 8.424366 -4.223614 + 4.825220 -1.970584 + 2.198939 -1.543490 + 0.891661 -0.041381 + 0.316231 0.082821 + 0.103474 0.021964 + 1 7 5dyz 8.424366 -7.315513 + 4.825220 -3.413151 + 2.198939 -2.673404 + 0.891661 -0.071673 + 0.316231 0.143450 + 0.103474 0.038042 + 1 7 5dz2 8.424366 -4.223614 + 4.825220 -1.970584 + 2.198939 -1.543490 + 0.891661 -0.041381 + 0.316231 0.082821 + 0.103474 0.021964 + + 1 8 5fx3 8.424366 -1.141046 + 4.825220 0.521593 + 2.198939 -0.648365 + 0.891661 -0.481511 + 0.316231 -0.065954 + 0.103474 0.007610 + 1 8 5fx2y 8.424366 -2.551456 + 4.825220 1.166317 + 2.198939 -1.449789 + 0.891661 -1.076690 + 0.316231 -0.147477 + 0.103474 0.017017 + 1 8 5fx2z 8.424366 -2.551456 + 4.825220 1.166317 + 2.198939 -1.449789 + 0.891661 -1.076690 + 0.316231 -0.147477 + 0.103474 0.017017 + 1 8 5fxy2 8.424366 -2.551456 + 4.825220 1.166317 + 2.198939 -1.449789 + 0.891661 -1.076690 + 0.316231 -0.147477 + 0.103474 0.017017 + 1 8 5fxyz 8.424366 -4.419252 + 4.825220 2.020120 + 2.198939 -2.511108 + 0.891661 -1.864883 + 0.316231 -0.255438 + 0.103474 0.029474 + 1 8 5fxz2 8.424366 -2.551456 + 4.825220 1.166317 + 2.198939 -1.449789 + 0.891661 -1.076690 + 0.316231 -0.147477 + 0.103474 0.017017 + 1 8 5fy3 8.424366 -1.141046 + 4.825220 0.521593 + 2.198939 -0.648365 + 0.891661 -0.481511 + 0.316231 -0.065954 + 0.103474 0.007610 + 1 8 5fy2z 8.424366 -2.551456 + 4.825220 1.166317 + 2.198939 -1.449789 + 0.891661 -1.076690 + 0.316231 -0.147477 + 0.103474 0.017017 + 1 8 5fyz2 8.424366 -2.551456 + 4.825220 1.166317 + 2.198939 -1.449789 + 0.891661 -1.076690 + 0.316231 -0.147477 + 0.103474 0.017017 + 1 8 5fz3 8.424366 -1.141046 + 4.825220 0.521593 + 2.198939 -0.648365 + 0.891661 -0.481511 + 0.316231 -0.065954 + 0.103474 0.007610 + + GTH Potential information for GTH-PBE-q16 + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 3.858025 + Electronic configuration (s p d ...): 4 6 6 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.360000 6.756789 -0.228833 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.278263 0.629506 7.913132 + 7.913132 -10.215810 + 1 0.251383 -7.932133 7.697079 + 7.697079 -9.107307 + 2 0.222856 -12.385799 + + A DFT+U correction is applied to atoms of this atomic kind: + Angular quantum momentum number L: 2 + U(eff) = (U - J) value in [eV]: 3.000 + + 2. Atomic kind: Fe2 Number of atoms: 6 + + Orbital Basis Set DZVP-MOLOPT-SR-GTH + + Number of orbital shell sets: 1 + Number of orbital shells: 8 + Number of primitive Cartesian functions: 6 + Number of Cartesian basis functions: 31 + Number of spherical basis functions: 26 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 8.424366 -0.545589 + 4.825220 -0.832336 + 2.198939 0.958990 + 0.891661 0.416271 + 0.316231 0.012631 + 0.103474 -0.013505 + + 1 2 3s 8.424366 -0.106056 + 4.825220 -0.104587 + 2.198939 0.052318 + 0.891661 -0.169042 + 0.316231 0.061854 + 0.103474 0.122891 + + 1 3 4s 8.424366 -0.333477 + 4.825220 -0.289267 + 2.198939 -0.125861 + 0.891661 -1.004000 + 0.316231 0.780774 + 0.103474 -0.187846 + + 1 4 3px 8.424366 -1.658234 + 4.825220 1.618912 + 2.198939 1.969078 + 0.891661 0.523780 + 0.316231 0.024574 + 0.103474 -0.000798 + 1 4 3py 8.424366 -1.658234 + 4.825220 1.618912 + 2.198939 1.969078 + 0.891661 0.523780 + 0.316231 0.024574 + 0.103474 -0.000798 + 1 4 3pz 8.424366 -1.658234 + 4.825220 1.618912 + 2.198939 1.969078 + 0.891661 0.523780 + 0.316231 0.024574 + 0.103474 -0.000798 + + 1 5 4px 8.424366 -0.105249 + 4.825220 -0.126123 + 2.198939 -0.349657 + 0.891661 -0.133470 + 0.316231 0.170554 + 0.103474 0.054381 + 1 5 4py 8.424366 -0.105249 + 4.825220 -0.126123 + 2.198939 -0.349657 + 0.891661 -0.133470 + 0.316231 0.170554 + 0.103474 0.054381 + 1 5 4pz 8.424366 -0.105249 + 4.825220 -0.126123 + 2.198939 -0.349657 + 0.891661 -0.133470 + 0.316231 0.170554 + 0.103474 0.054381 + + 1 6 4dx2 8.424366 7.918298 + 4.825220 5.112663 + 2.198939 2.118663 + 0.891661 0.465004 + 0.316231 0.065856 + 0.103474 0.002769 + 1 6 4dxy 8.424366 13.714895 + 4.825220 8.855393 + 2.198939 3.669632 + 0.891661 0.805411 + 0.316231 0.114066 + 0.103474 0.004796 + 1 6 4dxz 8.424366 13.714895 + 4.825220 8.855393 + 2.198939 3.669632 + 0.891661 0.805411 + 0.316231 0.114066 + 0.103474 0.004796 + 1 6 4dy2 8.424366 7.918298 + 4.825220 5.112663 + 2.198939 2.118663 + 0.891661 0.465004 + 0.316231 0.065856 + 0.103474 0.002769 + 1 6 4dyz 8.424366 13.714895 + 4.825220 8.855393 + 2.198939 3.669632 + 0.891661 0.805411 + 0.316231 0.114066 + 0.103474 0.004796 + 1 6 4dz2 8.424366 7.918298 + 4.825220 5.112663 + 2.198939 2.118663 + 0.891661 0.465004 + 0.316231 0.065856 + 0.103474 0.002769 + + 1 7 5dx2 8.424366 -4.223614 + 4.825220 -1.970584 + 2.198939 -1.543490 + 0.891661 -0.041381 + 0.316231 0.082821 + 0.103474 0.021964 + 1 7 5dxy 8.424366 -7.315513 + 4.825220 -3.413151 + 2.198939 -2.673404 + 0.891661 -0.071673 + 0.316231 0.143450 + 0.103474 0.038042 + 1 7 5dxz 8.424366 -7.315513 + 4.825220 -3.413151 + 2.198939 -2.673404 + 0.891661 -0.071673 + 0.316231 0.143450 + 0.103474 0.038042 + 1 7 5dy2 8.424366 -4.223614 + 4.825220 -1.970584 + 2.198939 -1.543490 + 0.891661 -0.041381 + 0.316231 0.082821 + 0.103474 0.021964 + 1 7 5dyz 8.424366 -7.315513 + 4.825220 -3.413151 + 2.198939 -2.673404 + 0.891661 -0.071673 + 0.316231 0.143450 + 0.103474 0.038042 + 1 7 5dz2 8.424366 -4.223614 + 4.825220 -1.970584 + 2.198939 -1.543490 + 0.891661 -0.041381 + 0.316231 0.082821 + 0.103474 0.021964 + + 1 8 5fx3 8.424366 -1.141046 + 4.825220 0.521593 + 2.198939 -0.648365 + 0.891661 -0.481511 + 0.316231 -0.065954 + 0.103474 0.007610 + 1 8 5fx2y 8.424366 -2.551456 + 4.825220 1.166317 + 2.198939 -1.449789 + 0.891661 -1.076690 + 0.316231 -0.147477 + 0.103474 0.017017 + 1 8 5fx2z 8.424366 -2.551456 + 4.825220 1.166317 + 2.198939 -1.449789 + 0.891661 -1.076690 + 0.316231 -0.147477 + 0.103474 0.017017 + 1 8 5fxy2 8.424366 -2.551456 + 4.825220 1.166317 + 2.198939 -1.449789 + 0.891661 -1.076690 + 0.316231 -0.147477 + 0.103474 0.017017 + 1 8 5fxyz 8.424366 -4.419252 + 4.825220 2.020120 + 2.198939 -2.511108 + 0.891661 -1.864883 + 0.316231 -0.255438 + 0.103474 0.029474 + 1 8 5fxz2 8.424366 -2.551456 + 4.825220 1.166317 + 2.198939 -1.449789 + 0.891661 -1.076690 + 0.316231 -0.147477 + 0.103474 0.017017 + 1 8 5fy3 8.424366 -1.141046 + 4.825220 0.521593 + 2.198939 -0.648365 + 0.891661 -0.481511 + 0.316231 -0.065954 + 0.103474 0.007610 + 1 8 5fy2z 8.424366 -2.551456 + 4.825220 1.166317 + 2.198939 -1.449789 + 0.891661 -1.076690 + 0.316231 -0.147477 + 0.103474 0.017017 + 1 8 5fyz2 8.424366 -2.551456 + 4.825220 1.166317 + 2.198939 -1.449789 + 0.891661 -1.076690 + 0.316231 -0.147477 + 0.103474 0.017017 + 1 8 5fz3 8.424366 -1.141046 + 4.825220 0.521593 + 2.198939 -0.648365 + 0.891661 -0.481511 + 0.316231 -0.065954 + 0.103474 0.007610 + + GTH Potential information for GTH-PBE-q16 + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 3.858025 + Electronic configuration (s p d ...): 4 6 6 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.360000 6.756789 -0.228833 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.278263 0.629506 7.913132 + 7.913132 -10.215810 + 1 0.251383 -7.932133 7.697079 + 7.697079 -9.107307 + 2 0.222856 -12.385799 + + A DFT+U correction is applied to atoms of this atomic kind: + Angular quantum momentum number L: 2 + U(eff) = (U - J) value in [eV]: 3.000 + + 3. Atomic kind: O Number of atoms: 18 + + Orbital Basis Set DZVP-MOLOPT-SR-GTH + + Number of orbital shell sets: 1 + Number of orbital shells: 5 + Number of primitive Cartesian functions: 5 + Number of Cartesian basis functions: 14 + Number of spherical basis functions: 13 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 10.389228 0.396646 + 3.849621 0.208811 + 1.388401 -0.301641 + 0.496955 -0.274061 + 0.162492 -0.033677 + + 1 2 3s 10.389228 0.303673 + 3.849621 0.240943 + 1.388401 -0.313066 + 0.496955 -0.043055 + 0.162492 0.213991 + + 1 3 3px 10.389228 -1.530415 + 3.849621 -1.371928 + 1.388401 -0.761951 + 0.496955 -0.253695 + 0.162492 -0.035541 + 1 3 3py 10.389228 -1.530415 + 3.849621 -1.371928 + 1.388401 -0.761951 + 0.496955 -0.253695 + 0.162492 -0.035541 + 1 3 3pz 10.389228 -1.530415 + 3.849621 -1.371928 + 1.388401 -0.761951 + 0.496955 -0.253695 + 0.162492 -0.035541 + + 1 4 4px 10.389228 -0.565392 + 3.849621 -0.038231 + 1.388401 -0.382373 + 0.496955 0.179070 + 0.162492 0.122714 + 1 4 4py 10.389228 -0.565392 + 3.849621 -0.038231 + 1.388401 -0.382373 + 0.496955 0.179070 + 0.162492 0.122714 + 1 4 4pz 10.389228 -0.565392 + 3.849621 -0.038231 + 1.388401 -0.382373 + 0.496955 0.179070 + 0.162492 0.122714 + + 1 5 4dx2 10.389228 1.867377 + 3.849621 0.670994 + 1.388401 1.353441 + 0.496955 0.273538 + 0.162492 0.006620 + 1 5 4dxy 10.389228 3.234392 + 3.849621 1.162195 + 1.388401 2.344229 + 0.496955 0.473781 + 0.162492 0.011466 + 1 5 4dxz 10.389228 3.234392 + 3.849621 1.162195 + 1.388401 2.344229 + 0.496955 0.473781 + 0.162492 0.011466 + 1 5 4dy2 10.389228 1.867377 + 3.849621 0.670994 + 1.388401 1.353441 + 0.496955 0.273538 + 0.162492 0.006620 + 1 5 4dyz 10.389228 3.234392 + 3.849621 1.162195 + 1.388401 2.344229 + 0.496955 0.473781 + 0.162492 0.011466 + 1 5 4dz2 10.389228 1.867377 + 3.849621 0.670994 + 1.388401 1.353441 + 0.496955 0.273538 + 0.162492 0.006620 + + GTH Potential information for GTH-PBE-q6 + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 8.360253 + Electronic configuration (s p d ...): 2 4 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.244554 -16.667215 2.487311 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.220956 18.337458 + 1 0.211332 + + + MOLECULE KIND INFORMATION + + + All atoms are their own molecule, skipping detailed information + + + TOTAL NUMBERS AND MAXIMUM NUMBERS + + Total number of - Atomic kinds: 3 + - Atoms: 30 + - Shell sets: 30 + - Shells: 186 + - Primitive Cartesian functions: 162 + - Cartesian basis functions: 624 + - Spherical basis functions: 546 + + Maximum angular momentum of- Orbital basis functions: 3 + - Local part of the GTH pseudopotential: 2 + - Non-local part of the GTH pseudopotential: 3 + + + MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom + + Atom Kind Element X Y Z Z(eff) Mass + + 1 1 Fe 26 0.000000 0.000000 1.992808 16.00 55.8450 + 2 2 Fe 26 0.000000 0.000000 8.878808 16.00 55.8450 + 3 1 Fe 26 0.000000 0.000000 11.779192 16.00 55.8450 + 4 2 Fe 26 0.000000 0.000000 4.893192 16.00 55.8450 + 5 1 Fe 26 2.519000 1.454345 6.583475 16.00 55.8450 + 6 2 Fe 26 2.519000 1.454345 13.469475 16.00 55.8450 + 7 1 Fe 26 2.519000 1.454345 2.597858 16.00 55.8450 + 8 2 Fe 26 2.519000 1.454345 9.483858 16.00 55.8450 + 9 1 Fe 26 0.000000 2.908691 11.174142 16.00 55.8450 + 10 2 Fe 26 0.000000 2.908691 4.288142 16.00 55.8450 + 11 1 Fe 26 0.000000 2.908691 7.188525 16.00 55.8450 + 12 2 Fe 26 0.000000 2.908691 0.302525 16.00 55.8450 + 13 3 O 8 1.541124 0.000000 3.443000 6.00 15.9994 + 14 3 O 8 1.748438 3.028383 3.443000 6.00 15.9994 + 15 3 O 8 -0.770562 1.334653 3.443000 6.00 15.9994 + 16 3 O 8 0.770562 1.334653 10.329000 6.00 15.9994 + 17 3 O 8 -1.748438 3.028383 10.329000 6.00 15.9994 + 18 3 O 8 3.496876 0.000000 10.329000 6.00 15.9994 + 19 3 O 8 4.060124 1.454345 8.033667 6.00 15.9994 + 20 3 O 8 1.748438 0.119693 8.033667 6.00 15.9994 + 21 3 O 8 1.748438 2.788998 8.033667 6.00 15.9994 + 22 3 O 8 3.289562 2.788998 1.147667 6.00 15.9994 + 23 3 O 8 3.289562 0.119693 1.147667 6.00 15.9994 + 24 3 O 8 0.977876 1.454345 1.147667 6.00 15.9994 + 25 3 O 8 1.541124 2.908691 12.624333 6.00 15.9994 + 26 3 O 8 -0.770562 1.574038 12.624333 6.00 15.9994 + 27 3 O 8 -0.770562 4.243343 12.624333 6.00 15.9994 + 28 3 O 8 0.770562 4.243343 5.738333 6.00 15.9994 + 29 3 O 8 0.770562 1.574038 5.738333 6.00 15.9994 + 30 3 O 8 -1.541124 2.908691 5.738333 6.00 15.9994 + + + + + SCF PARAMETERS Density guess: ATOMIC + -------------------------------------------------------- + max_scf: 1 + max_scf_history: 0 + max_diis: 4 + -------------------------------------------------------- + eps_scf: 3.00E-07 + eps_scf_history: 0.00E+00 + eps_diis: 1.00E-01 + eps_eigval: 1.00E-05 + -------------------------------------------------------- + level_shift [a.u.]: 0.00 + -------------------------------------------------------- + No outer SCF + + PW_GRID| Information for grid number 1 + PW_GRID| Grid distributed over 28 processors + PW_GRID| Real space group dimensions 28 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 200.0 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -32 31 Points: 64 + PW_GRID| Bounds 2 -32 31 Points: 64 + PW_GRID| Bounds 3 -90 89 Points: 180 + PW_GRID| Volume element (a.u.^3) 0.2771E-02 Volume (a.u.^3) 2042.8693 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 26331.4 26368 26304 + PW_GRID| G-Rays 411.4 412 411 + PW_GRID| Real Space Points 26331.4 34560 23040 + + PW_GRID| Information for grid number 2 + PW_GRID| Grid distributed over 28 processors + PW_GRID| Real space group dimensions 28 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 66.7 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -18 17 Points: 36 + PW_GRID| Bounds 2 -18 17 Points: 36 + PW_GRID| Bounds 3 -48 47 Points: 96 + PW_GRID| Volume element (a.u.^3) 0.1642E-01 Volume (a.u.^3) 2042.8693 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 4443.4 4680 4212 + PW_GRID| G-Rays 123.4 130 117 + PW_GRID| Real Space Points 4443.4 6912 3456 + + PW_GRID| Information for grid number 3 + PW_GRID| Grid distributed over 28 processors + PW_GRID| Real space group dimensions 2 14 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 22.2 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -12 11 Points: 24 + PW_GRID| Bounds 2 -12 11 Points: 24 + PW_GRID| Bounds 3 -30 29 Points: 60 + PW_GRID| Volume element (a.u.^3) 0.5911E-01 Volume (a.u.^3) 2042.8693 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 1234.3 1320 1176 + PW_GRID| G-Rays 51.4 55 49 + PW_GRID| Real Space Points 1234.3 1440 720 + + PW_GRID| Information for grid number 4 + PW_GRID| Grid distributed over 28 processors + PW_GRID| Real space group dimensions 2 14 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 7.4 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -6 5 Points: 12 + PW_GRID| Bounds 2 -6 5 Points: 12 + PW_GRID| Bounds 3 -16 15 Points: 32 + PW_GRID| Volume element (a.u.^3) 0.4433 Volume (a.u.^3) 2042.8693 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 164.6 216 108 + PW_GRID| G-Rays 13.7 18 9 + PW_GRID| Real Space Points 164.6 192 0 + + POISSON| Solver PERIODIC + POISSON| Periodicity XYZ + + RS_GRID| Information for grid number 1 + RS_GRID| Bounds 1 -32 31 Points: 64 + RS_GRID| Bounds 2 -32 31 Points: 64 + RS_GRID| Bounds 3 -90 89 Points: 180 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 2 + RS_GRID| Bounds 1 -18 17 Points: 36 + RS_GRID| Bounds 2 -18 17 Points: 36 + RS_GRID| Bounds 3 -48 47 Points: 96 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 3 + RS_GRID| Bounds 1 -12 11 Points: 24 + RS_GRID| Bounds 2 -12 11 Points: 24 + RS_GRID| Bounds 3 -30 29 Points: 60 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 4 + RS_GRID| Bounds 1 -6 5 Points: 12 + RS_GRID| Bounds 2 -6 5 Points: 12 + RS_GRID| Bounds 3 -16 15 Points: 32 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + Spin 1 + + Number of electrons: 150 + Number of occupied orbitals: 150 + Number of molecular orbitals: 150 + + Spin 2 + + Number of electrons: 150 + Number of occupied orbitals: 150 + Number of molecular orbitals: 150 + + Number of orbital functions: 546 + Number of independent orbital functions: 546 + + Extrapolation method: initial_guess + + Atomic guess: The first density matrix is obtained in terms of atomic orbitals + and electronic configurations assigned to each atomic kind + + Guess for atomic kind: Fe1 + + Electronic structure + Total number of core electrons 10.00 + Total number of valence electrons 13.00 + Total number of electrons 23.00 + Multiplicity sextet + Alpha Electrons + S [ 1.00 1.00] 1.00 + P [ 3.00] 3.00 + D 5.00 + Beta Electrons + S [ 1.00 1.00] 1.00 + P [ 3.00] 3.00 + D 0.00 + + + ******************************************************************************* + Iteration Convergence Energy [au] + ******************************************************************************* + 1 2.54209 -120.150614842433 + 2 1.43784 -120.903351751461 + 3 0.736235E-01 -120.985109878427 + 4 0.120693E-01 -120.985393690991 + 5 0.262156E-02 -120.985401118823 + 6 0.157468E-02 -120.985401426562 + 7 0.698268E-04 -120.985401612034 + 8 0.487778E-04 -120.985401612190 + 9 0.441372E-04 -120.985401612211 + 10 0.115128E-05 -120.985401612298 + 11 0.585531E-06 -120.985401612298 + + Energy components [Hartree] Total Energy :: -120.985401612298 + Band Energy :: -39.640843232782 + Kinetic Energy :: 64.276269679946 + Potential Energy :: -185.261671292244 + Virial (-V/T) :: 2.882271672185 + Core Energy :: -194.271167227349 + XC Energy :: -11.804081492160 + Coulomb Energy :: 85.089847107212 + Total Pseudopotential Energy :: -258.570236844263 + Local Pseudopotential Energy :: -236.048731410826 + Nonlocal Pseudopotential Energy :: -22.521505433437 + Confinement :: 0.227999369674 + + Orbital energies State Spin L Occupation Energy[a.u.] Energy[eV] + + 1 alpha 0 1.000 -5.019588 -136.589933 + 1 beta 0 1.000 -4.775625 -129.951372 + + 1 alpha 1 3.000 -3.674975 -100.001167 + 1 beta 1 3.000 -3.438324 -93.561566 + + 1 alpha 2 5.000 -1.701146 -46.290539 + 1 beta 2 0.000 -1.485400 -40.419800 + + + Total Electron Density at R=0: 0.000188 + + Guess for atomic kind: Fe2 + + Electronic structure + Total number of core electrons 10.00 + Total number of valence electrons 13.00 + Total number of electrons 23.00 + Multiplicity sextet + Alpha Electrons + S [ 1.00 1.00] 1.00 + P [ 3.00] 3.00 + D 0.00 + Beta Electrons + S [ 1.00 1.00] 1.00 + P [ 3.00] 3.00 + D 5.00 + + + ******************************************************************************* + Iteration Convergence Energy [au] + ******************************************************************************* + 1 2.54209 -120.150614842433 + 2 1.43784 -120.903351751461 + 3 0.736235E-01 -120.985109878427 + 4 0.120693E-01 -120.985393690991 + 5 0.262156E-02 -120.985401118823 + 6 0.157468E-02 -120.985401426562 + 7 0.698268E-04 -120.985401612034 + 8 0.487778E-04 -120.985401612190 + 9 0.441372E-04 -120.985401612210 + 10 0.115128E-05 -120.985401612297 + 11 0.585535E-06 -120.985401612298 + + Energy components [Hartree] Total Energy :: -120.985401612298 + Band Energy :: -39.640843232767 + Kinetic Energy :: 64.276269679939 + Potential Energy :: -185.261671292237 + Virial (-V/T) :: 2.882271672185 + Core Energy :: -194.271167227344 + XC Energy :: -11.804081492159 + Coulomb Energy :: 85.089847107206 + Total Pseudopotential Energy :: -258.570236844251 + Local Pseudopotential Energy :: -236.048731410817 + Nonlocal Pseudopotential Energy :: -22.521505433434 + Confinement :: 0.227999369674 + + Orbital energies State Spin L Occupation Energy[a.u.] Energy[eV] + + 1 alpha 0 1.000 -4.775625 -129.951372 + 1 beta 0 1.000 -5.019588 -136.589933 + + 1 alpha 1 3.000 -3.438324 -93.561566 + 1 beta 1 3.000 -3.674975 -100.001167 + + 1 alpha 2 0.000 -1.485400 -40.419800 + 1 beta 2 5.000 -1.701146 -46.290539 + + + Total Electron Density at R=0: 0.000188 + + Guess for atomic kind: O + + Electronic structure + Total number of core electrons 2.00 + Total number of valence electrons 6.00 + Total number of electrons 8.00 + Multiplicity not specified + S [ 2.00] 2.00 + P 4.00 + + + ******************************************************************************* + Iteration Convergence Energy [au] + ******************************************************************************* + 1 1.67054 -14.836051221656 + 2 2.12470 -14.897900780399 + 3 0.100150 -15.654295189160 + 4 0.189307E-01 -15.655828842238 + 5 0.464435E-02 -15.655882433232 + 6 0.259395E-02 -15.655884790195 + 7 0.516014E-04 -15.655885857622 + 8 0.157374E-05 -15.655885858066 + 9 0.783512E-06 -15.655885858066 + + Energy components [Hartree] Total Energy :: -15.655885858066 + Band Energy :: -2.983129541149 + Kinetic Energy :: 11.754767937471 + Potential Energy :: -27.410653795537 + Virial (-V/T) :: 2.331875366774 + Core Energy :: -26.153524299614 + XC Energy :: -3.157392735430 + Coulomb Energy :: 13.655031176977 + Total Pseudopotential Energy :: -37.943031004163 + Local Pseudopotential Energy :: -39.220423834999 + Nonlocal Pseudopotential Energy :: 1.277392830837 + Confinement :: 0.347387670777 + + Orbital energies State L Occupation Energy[a.u.] Energy[eV] + + 1 0 2.000 -0.861523 -23.443221 + + 1 1 4.000 -0.315021 -8.572160 + + + Total Electron Density at R=0: 0.000093 + + Spin 1 + Re-scaling the density matrix to get the right number of electrons for spin 1 + # Electrons Trace(P) Scaling factor + 150 131.956 1.137 + + Spin 2 + Re-scaling the density matrix to get the right number of electrons for spin 2 + # Electrons Trace(P) Scaling factor + 150 131.956 1.137 + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : DIIS : direct inversion + in the iterative subspace + using 7 DIIS vectors + safer DIIS on + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + + *** WARNING in dft_plus_u.F:1457 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges. Check your input, if *** + *** this warning persists or try a different method! *** + + 1 OT DIIS 0.80E-01 1.8 0.02028625 -1761.4177347284 -1.76E+03 + + Leaving inner SCF loop after reaching 1 steps. + + + Electronic density on regular grids: -299.9999999986 0.0000000014 + Core density on regular grids: 300.0000000000 -0.0000000000 + Total charge density on r-space grids: 0.0000000014 + Total charge density g-space grids: 0.0000000014 + + Overlap energy of the core charge distribution: 0.00000000000003 + Self energy of the core charge distribution: -3154.68061722574021 + Core Hamiltonian energy: 935.66202309714276 + Hartree energy: 690.69767703020932 + Exchange-correlation energy: -232.91317595479714 + Dispersion energy: -0.14404267231287 + + DFT+U energy: -0.03959900290022 + + Total energy: -1761.41773472839827 + + *** SCF run converged in 47 steps *** + + + Integrated absolute spin density : 58.8663280160 + Ideal and single determinant S**2 : 0.000000 29.993294 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 Fe 1 9.198415 4.240345 2.561240 4.958071 + 2 Fe 2 4.240344 9.198416 2.561240 -4.958072 + 3 Fe 1 9.198415 4.240345 2.561240 4.958071 + 4 Fe 2 4.240344 9.198416 2.561240 -4.958072 + 5 Fe 1 9.198399 4.240321 2.561279 4.958078 + 6 Fe 2 4.240321 9.198399 2.561280 -4.958079 + 7 Fe 1 9.198413 4.240337 2.561250 4.958076 + 8 Fe 2 4.240336 9.198413 2.561251 -4.958077 + 9 Fe 1 9.198413 4.240337 2.561250 4.958076 + 10 Fe 2 4.240336 9.198413 2.561251 -4.958077 + 11 Fe 1 9.198399 4.240321 2.561279 4.958078 + 12 Fe 2 4.240321 9.198399 2.561280 -4.958079 + 13 O 3 3.853738 3.853757 -1.707495 -0.000019 + 14 O 3 3.853764 3.853764 -1.707528 0.000000 + 15 O 3 3.853757 3.853738 -1.707495 0.000019 + 16 O 3 3.853764 3.853764 -1.707528 0.000000 + 17 O 3 3.853757 3.853738 -1.707495 0.000019 + 18 O 3 3.853738 3.853757 -1.707495 -0.000019 + 19 O 3 3.853736 3.853756 -1.707492 -0.000019 + 20 O 3 3.853764 3.853763 -1.707528 0.000001 + 21 O 3 3.853755 3.853737 -1.707492 0.000017 + 22 O 3 3.853764 3.853764 -1.707528 -0.000000 + 23 O 3 3.853756 3.853736 -1.707492 0.000020 + 24 O 3 3.853738 3.853755 -1.707492 -0.000017 + 25 O 3 3.853738 3.853755 -1.707492 -0.000017 + 26 O 3 3.853764 3.853764 -1.707528 -0.000000 + 27 O 3 3.853756 3.853736 -1.707492 0.000020 + 28 O 3 3.853764 3.853763 -1.707528 0.000001 + 29 O 3 3.853755 3.853737 -1.707492 0.000017 + 30 O 3 3.853736 3.853756 -1.707492 -0.000019 + # Total charge and spin 150.000000 150.000000 0.000000 -0.000000 + + !-----------------------------------------------------------------------------! + + !-----------------------------------------------------------------------------! + Hirshfeld Charges + + #Atom Element Kind Ref Charge Population Spin moment Net charge + 1 Fe 1 16.000 10.314 5.463 4.851 0.223 + 2 Fe 2 16.000 5.463 10.314 -4.851 0.223 + 3 Fe 1 16.000 10.314 5.463 4.851 0.223 + 4 Fe 2 16.000 5.463 10.314 -4.851 0.223 + 5 Fe 1 16.000 10.314 5.463 4.851 0.223 + 6 Fe 2 16.000 5.463 10.314 -4.851 0.223 + 7 Fe 1 16.000 10.314 5.463 4.851 0.223 + 8 Fe 2 16.000 5.463 10.314 -4.851 0.223 + 9 Fe 1 16.000 10.314 5.463 4.851 0.223 + 10 Fe 2 16.000 5.463 10.314 -4.851 0.223 + 11 Fe 1 16.000 10.314 5.463 4.851 0.223 + 12 Fe 2 16.000 5.463 10.314 -4.851 0.223 + 13 O 3 6.000 3.074 3.074 -0.000 -0.148 + 14 O 3 6.000 3.074 3.074 0.000 -0.148 + 15 O 3 6.000 3.074 3.074 0.000 -0.148 + 16 O 3 6.000 3.074 3.074 0.000 -0.148 + 17 O 3 6.000 3.074 3.074 0.000 -0.148 + 18 O 3 6.000 3.074 3.074 -0.000 -0.148 + 19 O 3 6.000 3.074 3.074 -0.000 -0.148 + 20 O 3 6.000 3.074 3.074 0.000 -0.148 + 21 O 3 6.000 3.074 3.074 0.000 -0.148 + 22 O 3 6.000 3.074 3.074 -0.000 -0.148 + 23 O 3 6.000 3.074 3.074 0.000 -0.148 + 24 O 3 6.000 3.074 3.074 -0.000 -0.148 + 25 O 3 6.000 3.074 3.074 -0.000 -0.148 + 26 O 3 6.000 3.074 3.074 -0.000 -0.148 + 27 O 3 6.000 3.074 3.074 0.000 -0.148 + 28 O 3 6.000 3.074 3.074 0.000 -0.148 + 29 O 3 6.000 3.074 3.074 0.000 -0.148 + 30 O 3 6.000 3.074 3.074 -0.000 -0.148 + + Total Charge 0.000 + !-----------------------------------------------------------------------------! + + *** WARNING in dft_plus_u.F:1457 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges. Check your input, if *** + *** this warning persists or try a different method! *** + + + *** WARNING in dft_plus_u.F:1457 :: DFT+U energy contibution is negative *** + *** possibly due to unphysical Mulliken charges. Check your input, if *** + *** this warning persists or try a different method! *** + + + ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1766.225653832774242 + + + ATOMIC FORCES in [a.u.] + + # Atom Kind Element X Y Z + 1 1 Fe 0.00021561 0.00034116 0.00317438 + 2 2 Fe -0.00021697 -0.00027978 0.00317440 + 3 1 Fe -0.00017983 -0.00032126 -0.00315870 + 4 2 Fe 0.00018114 0.00029976 -0.00315876 + 5 1 Fe 0.00017702 0.00029234 0.00344790 + 6 2 Fe -0.00019383 -0.00022206 0.00344792 + 7 1 Fe -0.00015795 -0.00026945 -0.00342977 + 8 2 Fe 0.00014710 0.00025482 -0.00342982 + 9 1 Fe 0.00019366 0.00028930 0.00344520 + 10 2 Fe -0.00018286 -0.00023491 0.00344521 + 11 1 Fe -0.00014131 -0.00027253 -0.00343196 + 12 2 Fe 0.00015806 0.00024194 -0.00343201 + 13 3 O 0.01425438 -0.00005072 -0.00001088 + 14 3 O -0.00708841 -0.01231098 0.00004367 + 15 3 O -0.00713118 0.01235320 0.00000748 + 16 3 O 0.00709789 0.01231643 -0.00001565 + 17 3 O 0.00712170 -0.01234776 0.00002053 + 18 3 O -0.01425432 0.00002189 0.00003555 + 19 3 O 0.01182370 -0.00334309 -0.00003683 + 20 3 O -0.00879899 -0.00851906 0.00001763 + 21 3 O -0.00295797 0.01180748 0.00001105 + 22 3 O 0.00297960 0.01189104 -0.00001362 + 23 3 O 0.00875765 -0.00859646 -0.00000546 + 24 3 O -0.01169411 -0.00334302 0.00001109 + 25 3 O 0.01170457 0.00329778 -0.00007042 + 26 3 O -0.00296861 -0.01189738 -0.00001440 + 27 3 O -0.00875812 0.00859734 0.00000546 + 28 3 O 0.00879946 0.00851995 -0.00001764 + 29 3 O 0.00294698 -0.01181382 -0.00003905 + 30 3 O -0.01183406 0.00329784 -0.00002250 + SUM OF ATOMIC FORCES 0.00000000 0.00000000 -0.00000000 0.00000000 + + STRESS TENSOR [GPa] + + X Y Z + X -7.95728223 -0.07686533 0.00049141 + Y -0.07686533 -8.05678106 -0.01863861 + Z 0.00049141 -0.01863861 -8.18444753 + + 1/3 Trace(stress tensor): -8.06617027E+00 + + Det(stress tensor) : -5.24654468E+02 + + + EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR + + -8.18769093 -8.09567402 -7.91514587 + + 0.05548079 0.47828752 0.87644905 + 0.17259431 0.85999286 -0.48023273 + 0.98342925 -0.17791381 0.03483662 + + ------------------------------------------------------------------------------- + - - + - DBCSR STATISTICS - + - - + ------------------------------------------------------------------------------- + COUNTER TOTAL BLAS SMM ACC + flops 22 x 22 x 26 100672 0.0% 100.0% 0.0% + flops 22 x 22 x 52 201344 0.0% 100.0% 0.0% + flops 32 x 22 x 26 292864 0.0% 100.0% 0.0% + flops 22 x 32 x 26 292864 0.0% 100.0% 0.0% + flops 64 x 22 x 22 371712 0.0% 100.0% 0.0% + flops 86 x 22 x 22 499488 0.0% 100.0% 0.0% + flops 32 x 22 x 52 585728 0.0% 100.0% 0.0% + flops 22 x 32 x 52 585728 0.0% 100.0% 0.0% + flops 22 x 22 x 39 755040 0.0% 100.0% 0.0% + flops 64 x 22 x 26 878592 0.0% 100.0% 0.0% + flops 13 x 22 x 22 906048 0.0% 100.0% 0.0% + flops 86 x 22 x 26 1180608 0.0% 100.0% 0.0% + flops 26 x 22 x 22 1208064 0.0% 100.0% 0.0% + flops 64 x 22 x 52 1757184 0.0% 100.0% 0.0% + flops 32 x 32 x 26 2129920 0.0% 100.0% 0.0% + flops 64 x 22 x 32 2162688 0.0% 100.0% 0.0% + flops 64 x 32 x 22 2162688 0.0% 100.0% 0.0% + flops 32 x 22 x 39 2196480 0.0% 100.0% 0.0% + flops 22 x 32 x 39 2196480 0.0% 100.0% 0.0% + flops 86 x 22 x 52 2361216 0.0% 100.0% 0.0% + flops 13 x 32 x 22 2635776 0.0% 100.0% 0.0% + flops 13 x 22 x 32 2635776 0.0% 100.0% 0.0% + flops 86 x 32 x 22 2906112 0.0% 100.0% 0.0% + flops 86 x 22 x 32 2906112 0.0% 100.0% 0.0% + flops 273 x 22 x 22 3171168 0.0% 100.0% 0.0% + flops 26 x 32 x 22 3514368 0.0% 100.0% 0.0% + flops 26 x 22 x 32 3514368 0.0% 100.0% 0.0% + flops 32 x 32 x 52 4259840 0.0% 100.0% 0.0% + flops 273 x 22 x 26 4996992 0.0% 100.0% 0.0% + flops 64 x 32 x 26 5111808 0.0% 100.0% 0.0% + flops 64 x 22 x 39 6589440 0.0% 100.0% 0.0% + flops 86 x 32 x 26 6868992 0.0% 100.0% 0.0% + flops 86 x 22 x 39 8854560 0.0% 100.0% 0.0% + flops 273 x 22 x 52 9993984 0.0% 100.0% 0.0% + flops 13 x 13 x 22 10172448 0.0% 100.0% 0.0% + flops 64 x 32 x 52 10223616 0.0% 100.0% 0.0% + flops 64 x 32 x 32 12582912 0.0% 100.0% 0.0% + flops 26 x 13 x 22 12849408 0.0% 100.0% 0.0% + flops 13 x 26 x 22 12849408 0.0% 100.0% 0.0% + flops 86 x 32 x 52 13737984 0.0% 100.0% 0.0% + flops 32 x 32 x 39 15974400 0.0% 100.0% 0.0% + flops 86 x 32 x 32 16908288 0.0% 100.0% 0.0% + flops 273 x 32 x 22 18450432 0.0% 100.0% 0.0% + flops 273 x 22 x 32 18450432 0.0% 100.0% 0.0% + flops 26 x 26 x 22 18560256 0.0% 100.0% 0.0% + flops 13 x 32 x 32 19169280 0.0% 100.0% 0.0% + flops 26 x 32 x 32 25559040 0.0% 100.0% 0.0% + flops 273 x 32 x 26 29073408 0.0% 100.0% 0.0% + flops 273 x 22 x 39 37477440 0.0% 100.0% 0.0% + flops 64 x 32 x 39 38338560 0.0% 100.0% 0.0% + flops 13 x 22 x 13 45776016 0.0% 100.0% 0.0% + flops 86 x 32 x 39 51517440 0.0% 100.0% 0.0% + flops 273 x 32 x 52 58146816 0.0% 100.0% 0.0% + flops 13 x 13 x 32 59185152 0.0% 100.0% 0.0% + flops 26 x 22 x 13 61034688 0.0% 100.0% 0.0% + flops 13 x 22 x 26 61034688 0.0% 100.0% 0.0% + flops 26 x 13 x 32 74760192 0.0% 100.0% 0.0% + flops 13 x 26 x 32 74760192 0.0% 100.0% 0.0% + flops 26 x 22 x 26 81379584 0.0% 100.0% 0.0% + flops 273 x 32 x 32 107347968 0.0% 100.0% 0.0% + flops 26 x 26 x 32 107986944 0.0% 100.0% 0.0% + flops 273 x 32 x 39 218050560 0.0% 100.0% 0.0% + flops 13 x 32 x 13 266333184 0.0% 100.0% 0.0% + flops 26 x 32 x 13 355110912 0.0% 100.0% 0.0% + flops 13 x 32 x 26 355110912 0.0% 100.0% 0.0% + flops 26 x 32 x 26 473481216 0.0% 100.0% 0.0% + flops inhomo. stacks 0 0.0% 0.0% 0.0% + flops total 2.852178E+09 0.0% 100.0% 0.0% + flops max/rank 282.340320E+06 0.0% 100.0% 0.0% + matmuls inhomo. stacks 0 0.0% 0.0% 0.0% + matmuls total 108320 0.0% 100.0% 0.0% + number of processed stacks 16588 0.0% 100.0% 0.0% + average stack size 0.0 6.5 0.0 + marketing flops 3.304377E+09 + ------------------------------------------------------------------------------- + # multiplications 57 + max memory usage/rank 120.508416E+06 + # max total images/rank 7 + # max 3D layers 1 + # MPI messages exchanged 165984 + MPI messages size (bytes): + total size 1.314490E+09 + min size 0.000000E+00 + max size 113.568000E+03 + average size 7.919377E+03 + MPI breakdown and total messages size (bytes): + size <= 128 111410 0 + 128 < size <= 8192 14196 96515744 + 8192 < size <= 32768 29458 344122688 + 32768 < size <= 131072 10920 873851680 + 131072 < size <= 4194304 0 0 + 4194304 < size <= 16777216 0 0 + 16777216 < size 0 0 + ------------------------------------------------------------------------------- + + *** WARNING in dbcsr/mm/dbcsr_mm.F:268 :: Using a non-square number of *** + *** MPI ranks might lead to poor performance. *** + *** Used ranks: 28 *** + *** Suggested: 25 49 *** + + ------------------------------------------------------------------------------- + + MEMORY| Estimated peak process memory [MiB] 116 + + ------------------------------------------------------------------------------- + ---- MULTIGRID INFO ---- + ------------------------------------------------------------------------------- + count for grid 1: 1237230 cutoff [a.u.] 200.00 + count for grid 2: 263362 cutoff [a.u.] 66.67 + count for grid 3: 171414 cutoff [a.u.] 22.22 + count for grid 4: 34210 cutoff [a.u.] 7.41 + total gridlevel count : 1706216 + + ------------------------------------------------------------------------------- + - - + - MESSAGE PASSING PERFORMANCE - + - - + ------------------------------------------------------------------------------- + + ROUTINE CALLS AVE VOLUME [Bytes] + MP_Group 28 + MP_Bcast 1208 431092. + MP_Allreduce 3663 449. + MP_Sync 6 + MP_Alltoall 678 1547382. + MP_SendRecv 108 2586. + MP_ISendRecv 999 111920. + MP_Wait 8295 + MP_comm_split 2 + MP_ISend 12520 5845. + MP_IRecv 12448 5670. + MP_Recv 26 48048. + MP_Memory 7740 + ------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + - - + - R E F E R E N C E S - + - - + ------------------------------------------------------------------------------- + + CP2K version 6.1, the CP2K developers group (2018). + CP2K is freely available from https://www.cp2k.org/ . + + Schuett, Ole; Messmer, Peter; Hutter, Juerg; VandeVondele, Joost. + Electronic Structure Calculations on Graphics Processing Units, John Wiley & Sons, Ltd, 173-190 (2016). + GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory. + http://dx.doi.org/10.1002/9781118670712.ch8 + + + Borstnik, U; VandeVondele, J; Weber, V; Hutter, J. + PARALLEL COMPUTING, 40 (5-6), 47-58 (2014). + Sparse matrix multiplication: The distributed block-compressed sparse + row library. + http://dx.doi.org/10.1016/j.parco.2014.03.012 + + + Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J. + WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014). + CP2K: atomistic simulations of condensed matter systems. + http://dx.doi.org/10.1002/wcms.1159 + + + Grimme, S; Ehrlich, S; Goerigk, L. + JOURNAL OF COMPUTATIONAL CHEMISTRY, 32, 1456 (2011). + Effect of the damping function in dispersion corrected density functional theory. + http://dx.doi.org/10.1002/jcc.21759 + + + Grimme, S; Antony, J; Ehrlich, S; Krieg, H. + JOURNAL OF CHEMICAL PHYSICS, 132 (15), 154104 (2010). + A consistent and accurate ab initio parametrization of density + functional dispersion correction (DFT-D) for the 94 elements H-Pu. + http://dx.doi.org/10.1063/1.3382344 + + + VandeVondele, J; Hutter, J. + JOURNAL OF CHEMICAL PHYSICS, 127 (11), 114105 (2007). + Gaussian basis sets for accurate calculations on molecular systems in + gas and condensed phases. + http://dx.doi.org/10.1063/1.2770708 + + + Krack, M. + THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005). + Pseudopotentials for H to Kr optimized for gradient-corrected + exchange-correlation functionals. + http://dx.doi.org/10.1007/s00214-005-0655-y + + + VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T; + Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005). + QUICKSTEP: Fast and accurate density functional calculations using a + mixed Gaussian and plane waves approach. + http://dx.doi.org/10.1016/j.cpc.2004.12.014 + + + Frigo, M; Johnson, SG. + PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005). + The design and implementation of FFTW3. + http://dx.doi.org/10.1109/JPROC.2004.840301 + + + VandeVondele, J; Hutter, J. + JOURNAL OF CHEMICAL PHYSICS, 118 (10), 4365-4369 (2003). + An efficient orbital transformation method for electronic structure + calculations. + http://dx.doi.org/10.1063/1.1543154 + + + Hartwigsen, C; Goedecker, S; Hutter, J. + PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998). + Relativistic separable dual-space Gaussian pseudopotentials from H to Rn. + http://dx.doi.org/10.1103/PhysRevB.58.3641 + + + Dudarev, SL; Botton, GA; Savrasov, SY; Humphreys, CJ; Sutton, AP. + PHYSICAL REVIEW B, 57 (3), 1505-1509 (1998). + Electron-energy-loss spectra and the structural stability of + nickel oxide: An LSDA+U study. + http://dx.doi.org/10.1103/PhysRevB.57.1505 + + + Lippert, G; Hutter, J; Parrinello, M. + MOLECULAR PHYSICS, 92 (3), 477-487 (1997). + A hybrid Gaussian and plane wave density functional scheme. + http://dx.doi.org/10.1080/002689797170220 + + + Dudarev, SL; Manh, DN; Sutton, AP. + PHILOSOPHICAL MAGAZINE B, 75 (5), 613-628 (1997). + Effect of Mott-Hubbard correlations on the electronic + structure and structural stability of uranium dioxide. + http://dx.doi.org/10.1080/13642819708202343 + + + Perdew, JP; Burke, K; Ernzerhof, M. + PHYSICAL REVIEW LETTERS, 77 (18), 3865-3868 (1996). + Generalized gradient approximation made simple. + http://dx.doi.org/10.1103/PhysRevLett.77.3865 + + + Goedecker, S; Teter, M; Hutter, J. + PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996). + Separable dual-space Gaussian pseudopotentials. + http://dx.doi.org/10.1103/PhysRevB.54.1703 + + + ------------------------------------------------------------------------------- + - - + - T I M I N G - + - - + ------------------------------------------------------------------------------- + SUBROUTINE CALLS ASD SELF TIME TOTAL TIME + MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM + CP2K 1 1.0 0.006 0.019 9.191 9.198 + qs_forces 1 2.0 0.000 0.000 8.755 8.755 + rebuild_ks_matrix 2 5.5 0.000 0.000 4.942 4.943 + qs_ks_build_kohn_sham_matrix 2 6.5 0.000 0.000 4.942 4.942 + sum_up_and_integrate 2 7.5 0.000 0.000 4.392 4.784 + integrate_v_rspace 4 8.5 3.939 4.722 4.391 4.784 + qs_energies 1 3.0 0.000 0.000 4.781 4.781 + qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 3.376 3.376 + scf_env_do_scf 1 4.0 0.000 0.000 3.103 3.103 + qs_rho_update_rho 2 6.0 0.000 0.000 2.660 2.660 + calculate_rho_elec 4 7.0 2.168 2.582 2.660 2.660 + init_scf_loop 1 5.0 0.000 0.000 1.668 1.668 + qs_ks_update_qs_env 2 6.0 0.000 0.000 1.567 1.567 + scf_env_do_scf_inner_loop 1 5.0 0.000 0.000 1.420 1.432 + init_scf_run 1 4.0 0.000 0.000 1.391 1.391 + scf_env_initial_rho_setup 1 5.0 0.000 0.000 1.391 1.391 + mp_sum_d 925 6.6 0.497 0.965 0.497 0.965 + rs_pw_transfer 37 9.5 0.000 0.000 0.556 0.939 + mp_waitall_1 8295 12.8 0.516 0.910 0.516 0.910 + pw_transfer 71 9.6 0.002 0.003 0.517 0.900 + fft_wrap_pw1pw2 67 10.7 0.000 0.000 0.514 0.897 + fft_wrap_pw1pw2_200 43 11.6 0.008 0.010 0.506 0.889 + fft3d_ps 67 12.7 0.050 0.060 0.490 0.874 + rs_pw_transfer_RS2PW_200 6 9.5 0.018 0.021 0.481 0.863 + density_rs2pw 4 8.0 0.000 0.000 0.477 0.856 + potential_pw2rs 4 9.5 0.000 0.000 0.452 0.832 + mp_alltoall_z22v 67 14.7 0.430 0.816 0.430 0.816 + yz_to_x 25 13.4 0.003 0.004 0.422 0.808 + plus_u 3 6.0 0.000 0.000 0.400 0.778 + mulliken 3 7.0 0.000 0.001 0.399 0.778 + build_core_hamiltonian_matrix_ 1 3.0 0.000 0.000 0.524 0.597 + build_core_ppnl_forces 1 4.0 0.298 0.333 0.298 0.333 + qs_init_subsys 1 2.0 0.001 0.002 0.295 0.296 + qs_energies_init_hamiltonians 1 4.0 0.000 0.000 0.212 0.212 + calculate_ecore_overlap 2 4.0 0.000 0.000 0.074 0.193 + ------------------------------------------------------------------------------- + + The number of warnings for this run is : 5 + + ------------------------------------------------------------------------------- + **** **** ****** ** PROGRAM ENDED AT 2020-08-14 06:10:02.425 + ***** ** *** *** ** PROGRAM RAN ON c026.hpc.xmu + ** **** ****** PROGRAM RAN BY ch2_101 + ***** ** ** ** ** PROGRAM PROCESS ID 19586 + **** ** ******* ** PROGRAM STOPPED IN /data/ch2_101/ybzhuang/project02/prin + t_stress/small_system diff --git a/tests/test_cp2k_output.py b/tests/test_cp2k_output.py index 30dae7885..cc7f74bc4 100644 --- a/tests/test_cp2k_output.py +++ b/tests/test_cp2k_output.py @@ -6,19 +6,21 @@ class TestCP2KSinglePointEnergy: def test_atom_names(self): self.assertEqual(self.system.data['atom_names'], ['Fe','O']) + def test_atom_numbs(self): self.assertEqual(self.system.data['atom_numbs'], [12,18]) + def test_atom_types(self): ref_type = np.loadtxt('cp2k/ref_type') for ii in range(ref_type.shape[0]) : self.assertEqual(self.system.data['atom_types'][ii], ref_type[ii]) + def test_cell(self): cell = np.loadtxt('cp2k/ref_cell') for ii in range(cell.shape[0]) : for jj in range(cell.shape[1]) : self.assertAlmostEqual(self.system.data['cells'][0][ii][jj], cell[ii][jj]) - def test_coord(self): coord = np.loadtxt('cp2k/ref_coord') for ii in range(coord.shape[0]) : @@ -44,19 +46,20 @@ def test_virial(self): for jj in range(virial.shape[1]) : self.assertAlmostEqual(self.system.data['virials'][0][ii][jj], virial[ii][jj], places=6) - - - class TestCP2KLabeledOutput(unittest.TestCase, TestCP2KSinglePointEnergy): + def setUp (self) : + self.system = dpdata.LabeledSystem('cp2k/cp2k_output', + fmt = 'cp2k/output') + +class TestCP2KDuplicateHeader(unittest.TestCase, TestCP2KSinglePointEnergy): + def setUp (self) : + self.system = dpdata.LabeledSystem('cp2k/cp2k_output_duplicate_header', + fmt = 'cp2k/output') - def setUp(self): - self.system = dpdata.LabeledSystem('cp2k/cp2k_output', fmt = 'cp2k/output') - -class TestNonCoveragedCP2KOutput: +class TestNonCoveragedCP2KOutput(unittest.TestCase): def setUp (self) : self.system = dpdata.LabeledSystem('cp2k/cp2k_nocon_output', fmt = 'cp2k/output') - def test_atom_types(self) : self.assertEqual(self.system.data['atom_types'], []) @@ -76,6 +79,9 @@ def test_virials(self) : self.assertFalse('virials' in self.system.data) +#class TestCP2KNoOutput(unittest.TestCase, TestNonCoveragedCP2KOutput): + + if __name__ == '__main__': unittest.main()