From 2a8b49bb360c78a11eb0c39a960c9b2e1f0cbab4 Mon Sep 17 00:00:00 2001 From: robinzyb Date: Thu, 9 Dec 2021 17:38:16 +0800 Subject: [PATCH 1/2] add element replace parser for cp2k output and refactor the unittest for cp2k output --- dpdata/cp2k/output.py | 24 +- .../cp2k_output_duplicate_header | 0 .../deepmd/set.000/box.npy | Bin 0 -> 164 bytes .../deepmd/set.000/coord.npy | Bin 0 -> 488 bytes .../deepmd/set.000/energy.npy | Bin 0 -> 132 bytes .../deepmd/set.000/force.npy | Bin 0 -> 488 bytes .../deepmd/set.000/virial.npy | Bin 0 -> 164 bytes .../cp2k_duplicate_header/deepmd/type.raw | 30 + .../cp2k_duplicate_header/deepmd/type_map.raw | 3 + .../cp2k_output_element_replace | 4541 +++++++++++++++++ .../deepmd/set.000/box.npy | Bin 0 -> 164 bytes .../deepmd/set.000/coord.npy | Bin 0 -> 7340 bytes .../deepmd/set.000/energy.npy | Bin 0 -> 132 bytes .../deepmd/set.000/force.npy | Bin 0 -> 7340 bytes .../deepmd/set.000/virial.npy | Bin 0 -> 164 bytes .../cp2k/cp2k_element_replace/deepmd/type.raw | 601 +++ .../cp2k_element_replace/deepmd/type_map.raw | 4 + .../cp2k/{ => cp2k_normal_output}/cp2k_output | 0 .../cp2k_normal_output/deepmd/set.000/box.npy | Bin 0 -> 164 bytes .../deepmd/set.000/coord.npy | Bin 0 -> 488 bytes .../deepmd/set.000/energy.npy | Bin 0 -> 132 bytes .../deepmd/set.000/force.npy | Bin 0 -> 488 bytes .../deepmd/set.000/virial.npy | Bin 0 -> 164 bytes tests/cp2k/cp2k_normal_output/deepmd/type.raw | 30 + .../cp2k_normal_output/deepmd/type_map.raw | 3 + tests/cp2k/ref_cell | 3 - tests/cp2k/ref_coord | 30 - tests/cp2k/ref_force | 30 - tests/cp2k/ref_type | 30 - tests/cp2k/ref_virial | 3 - tests/test_cp2k_output.py | 84 +- 31 files changed, 5254 insertions(+), 162 deletions(-) rename tests/cp2k/{ => cp2k_duplicate_header}/cp2k_output_duplicate_header (100%) create mode 100644 tests/cp2k/cp2k_duplicate_header/deepmd/set.000/box.npy create mode 100644 tests/cp2k/cp2k_duplicate_header/deepmd/set.000/coord.npy create mode 100644 tests/cp2k/cp2k_duplicate_header/deepmd/set.000/energy.npy create mode 100644 tests/cp2k/cp2k_duplicate_header/deepmd/set.000/force.npy create mode 100644 tests/cp2k/cp2k_duplicate_header/deepmd/set.000/virial.npy create mode 100644 tests/cp2k/cp2k_duplicate_header/deepmd/type.raw create mode 100644 tests/cp2k/cp2k_duplicate_header/deepmd/type_map.raw create mode 100644 tests/cp2k/cp2k_element_replace/cp2k_output_element_replace create mode 100644 tests/cp2k/cp2k_element_replace/deepmd/set.000/box.npy create mode 100644 tests/cp2k/cp2k_element_replace/deepmd/set.000/coord.npy create mode 100644 tests/cp2k/cp2k_element_replace/deepmd/set.000/energy.npy create mode 100644 tests/cp2k/cp2k_element_replace/deepmd/set.000/force.npy create mode 100644 tests/cp2k/cp2k_element_replace/deepmd/set.000/virial.npy create mode 100644 tests/cp2k/cp2k_element_replace/deepmd/type.raw create mode 100644 tests/cp2k/cp2k_element_replace/deepmd/type_map.raw rename tests/cp2k/{ => cp2k_normal_output}/cp2k_output (100%) create mode 100644 tests/cp2k/cp2k_normal_output/deepmd/set.000/box.npy create mode 100644 tests/cp2k/cp2k_normal_output/deepmd/set.000/coord.npy create mode 100644 tests/cp2k/cp2k_normal_output/deepmd/set.000/energy.npy create mode 100644 tests/cp2k/cp2k_normal_output/deepmd/set.000/force.npy create mode 100644 tests/cp2k/cp2k_normal_output/deepmd/set.000/virial.npy create mode 100644 tests/cp2k/cp2k_normal_output/deepmd/type.raw create mode 100644 tests/cp2k/cp2k_normal_output/deepmd/type_map.raw delete mode 100644 tests/cp2k/ref_cell delete mode 100644 tests/cp2k/ref_coord delete mode 100644 tests/cp2k/ref_force delete mode 100644 tests/cp2k/ref_type delete mode 100644 tests/cp2k/ref_virial diff --git a/dpdata/cp2k/output.py b/dpdata/cp2k/output.py index f51b5d646..704031fa3 100644 --- a/dpdata/cp2k/output.py +++ b/dpdata/cp2k/output.py @@ -225,13 +225,13 @@ def get_frames (fname) : eV = EnergyConversion("hartree", "eV").value() angstrom = LengthConversion("bohr", "angstrom").value() GPa = PressureConversion("eV/angstrom^3", "GPa").value() + atom_symbol_idx_list = [] atom_symbol_list = [] cell = [] coord = [] force = [] stress = [] - cell_count = 0 - coord_count = 0 + fp = open(fname) # check if output is converged, if not, return sys = 0 @@ -253,7 +253,8 @@ def get_frames (fname) : if idx > header_idx[-1] : if 'CELL| Vector' in ii: cell.append(ii.split()[4:7]) - + if 'Atomic kind:' in ii: + atom_symbol_list.append(ii.split()[3]) if 'Atom Kind Element' in ii : coord_flag = True coord_idx = idx @@ -265,7 +266,7 @@ def get_frames (fname) : coord_flag = False else : coord.append(ii.split()[4:7]) - atom_symbol_list.append(ii.split()[2]) + atom_symbol_idx_list.append(ii.split()[1]) if 'ENERGY|' in ii : energy = (ii.split()[8]) if ' Atom Kind ' in ii : @@ -296,20 +297,24 @@ def get_frames (fname) : #conver to float array and add extra dimension for nframes cell = np.array(cell) - cell = cell.astype(float) + cell = cell.astype('float32') cell = cell[np.newaxis, :, :] coord = np.array(coord) - coord = coord.astype(float) + coord = coord.astype('float32') coord = coord[np.newaxis, :, :] + atom_symbol_idx_list = np.array(atom_symbol_idx_list) + atom_symbol_idx_list = atom_symbol_idx_list.astype(int) + atom_symbol_idx_list = atom_symbol_idx_list - 1 atom_symbol_list = np.array(atom_symbol_list) + atom_symbol_list = atom_symbol_list[atom_symbol_idx_list] force = np.array(force) - force = force.astype(float) + force = force.astype('float32') force = force[np.newaxis, :, :] # virial is not necessary if stress: stress = np.array(stress) - stress = stress.astype(float) + stress = stress.astype('float32') stress = stress[np.newaxis, :, :] # stress to virial conversion, default unit in cp2k is GPa # note the stress is virial = stress * volume @@ -321,11 +326,10 @@ def get_frames (fname) : force = force * eV / angstrom # energy unit conversion, default unit in cp2k is hartree energy = float(energy) * eV - 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+1 +0 +1 +0 +1 +0 +1 +0 +1 +0 +1 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 +2 diff --git a/tests/cp2k/cp2k_duplicate_header/deepmd/type_map.raw b/tests/cp2k/cp2k_duplicate_header/deepmd/type_map.raw new file mode 100644 index 000000000..c4f35761f --- /dev/null +++ b/tests/cp2k/cp2k_duplicate_header/deepmd/type_map.raw @@ -0,0 +1,3 @@ +Fe1 +Fe2 +O diff --git a/tests/cp2k/cp2k_element_replace/cp2k_output_element_replace b/tests/cp2k/cp2k_element_replace/cp2k_output_element_replace new file mode 100644 index 000000000..36e334b56 --- /dev/null +++ b/tests/cp2k/cp2k_element_replace/cp2k_output_element_replace @@ -0,0 +1,4541 @@ + DBCSR| CPU 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| Use multiplication densification T + 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 2021-12-05 00:21:56.280 + ***** ** *** *** ** PROGRAM STARTED ON c51-014 + ** **** ****** PROGRAM STARTED BY jyhu + ***** ** ** ** ** PROGRAM PROCESS ID 20384 + **** ** ******* ** PROGRAM STARTED IN /data/jyhu/1-CP2K/1-cubic-CoO/1-cut-1 + 00/6-Deep/4-DPGEN/workdirs/fp/66e8976 + d-1e32-4b23-885c-d110dacd7d17/task.00 + 0.000025 + + CP2K| version string: CP2K version 7.1 + CP2K| source code revision number: git:e635599 + CP2K| cp2kflags: libint fftw3 libxc elpa parallel mpi3 scalapack xsmm spglib + CP2K| is freely available from https://www.cp2k.org/ + CP2K| Program compiled at Mon Mar 8 20:53:19 CST 2021 + CP2K| Program compiled on mgt01 + CP2K| Program compiled for local + CP2K| Data directory path /data/jyhu/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 DPGEN + GLOBAL| Preferred FFT library FFTW3 + GLOBAL| Preferred diagonalization lib. ELPA + 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| MPI I/O enabled T + GLOBAL| Total number of message passing processes 72 + 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 v3 @ 2.50GHz + GLOBAL| CPUID 1002 + + MEMORY| system memory details [Kb] + MEMORY| rank 0 min max average + MEMORY| MemTotal 65549312 65549308 65549312 65549310 + MEMORY| MemFree 62226108 62010736 62226108 62092349 + MEMORY| Buffers 0 0 2112 1408 + MEMORY| Cached 112396 111852 243136 198316 + MEMORY| Slab 186060 186060 191732 189114 + MEMORY| SReclaimable 39872 39872 46288 44080 + MEMORY| MemLikelyFree 62378376 62298736 62378376 62336154 + + + *** 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]: 5611.816 + CELL_TOP| Vector a [angstrom 12.068 0.000 0.000 |a| = 12.068 + CELL_TOP| Vector b [angstrom 0.000 12.068 0.000 |b| = 12.068 + CELL_TOP| Vector c [angstrom 0.000 0.000 38.533 |c| = 38.533 + 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]: 5611.816 + CELL| Vector a [angstrom]: 12.068 0.000 0.000 |a| = 12.068 + CELL| Vector b [angstrom]: 0.000 12.068 0.000 |b| = 12.068 + CELL| Vector c [angstrom]: 0.000 0.000 38.533 |c| = 38.533 + 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]: 5611.816 + CELL_REF| Vector a [angstrom 12.068 0.000 0.000 |a| = 12.068 + CELL_REF| Vector b [angstrom 0.000 12.068 0.000 |b| = 12.068 + CELL_REF| Vector c [angstrom 0.000 0.000 38.533 |c| = 38.533 + 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 - 2019) ** + ** ** + ******************************************************************************* + + 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_CHARGES + 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.]: 600.0 + QS| Multi grid cutoff [a.u.]: 1) grid level 600.0 + QS| 2) grid level 200.0 + QS| 3) grid level 66.7 + QS| 4) grid level 22.2 + 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: Al Number of atoms: 40 + + 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 8.365268 1.064825 + 4.376458 0.104866 + 1.999998 -0.862858 + 0.834300 -0.262031 + 0.307482 -0.018089 + 0.095840 -0.010281 + + 1 2 3s 8.365268 0.314661 + 4.376458 0.067973 + 1.999998 -0.381507 + 0.834300 -0.269316 + 0.307482 0.083179 + 0.095840 0.115036 + + 1 3 4s 8.365268 -0.139380 + 4.376458 0.299832 + 1.999998 0.115427 + 0.834300 0.879401 + 0.307482 -0.824138 + 0.095840 0.204433 + + 1 4 3px 8.365268 1.285965 + 4.376458 -2.371337 + 1.999998 -1.725706 + 0.834300 -0.389232 + 0.307482 -0.014707 + 0.095840 0.000199 + 1 4 3py 8.365268 1.285965 + 4.376458 -2.371337 + 1.999998 -1.725706 + 0.834300 -0.389232 + 0.307482 -0.014707 + 0.095840 0.000199 + 1 4 3pz 8.365268 1.285965 + 4.376458 -2.371337 + 1.999998 -1.725706 + 0.834300 -0.389232 + 0.307482 -0.014707 + 0.095840 0.000199 + + 1 5 4px 8.365268 -0.139636 + 4.376458 -0.041761 + 1.999998 -0.203152 + 0.834300 -0.062856 + 0.307482 0.217329 + 0.095840 0.036248 + 1 5 4py 8.365268 -0.139636 + 4.376458 -0.041761 + 1.999998 -0.203152 + 0.834300 -0.062856 + 0.307482 0.217329 + 0.095840 0.036248 + 1 5 4pz 8.365268 -0.139636 + 4.376458 -0.041761 + 1.999998 -0.203152 + 0.834300 -0.062856 + 0.307482 0.217329 + 0.095840 0.036248 + + 1 6 4dx2 8.365268 10.317377 + 4.376458 5.299795 + 1.999998 1.799234 + 0.834300 0.387793 + 0.307482 0.052793 + 0.095840 0.001852 + 1 6 4dxy 8.365268 17.870222 + 4.376458 9.179514 + 1.999998 3.116365 + 0.834300 0.671678 + 0.307482 0.091440 + 0.095840 0.003207 + 1 6 4dxz 8.365268 17.870222 + 4.376458 9.179514 + 1.999998 3.116365 + 0.834300 0.671678 + 0.307482 0.091440 + 0.095840 0.003207 + 1 6 4dy2 8.365268 10.317377 + 4.376458 5.299795 + 1.999998 1.799234 + 0.834300 0.387793 + 0.307482 0.052793 + 0.095840 0.001852 + 1 6 4dyz 8.365268 17.870222 + 4.376458 9.179514 + 1.999998 3.116365 + 0.834300 0.671678 + 0.307482 0.091440 + 0.095840 0.003207 + 1 6 4dz2 8.365268 10.317377 + 4.376458 5.299795 + 1.999998 1.799234 + 0.834300 0.387793 + 0.307482 0.052793 + 0.095840 0.001852 + + 1 7 5dx2 8.365268 -6.769324 + 4.376458 -3.376985 + 1.999998 -1.595477 + 0.834300 0.024020 + 0.307482 0.083232 + 0.095840 0.017285 + 1 7 5dxy 8.365268 -11.724813 + 4.376458 -5.849110 + 1.999998 -2.763447 + 0.834300 0.041604 + 0.307482 0.144162 + 0.095840 0.029938 + 1 7 5dxz 8.365268 -11.724813 + 4.376458 -5.849110 + 1.999998 -2.763447 + 0.834300 0.041604 + 0.307482 0.144162 + 0.095840 0.029938 + 1 7 5dy2 8.365268 -6.769324 + 4.376458 -3.376985 + 1.999998 -1.595477 + 0.834300 0.024020 + 0.307482 0.083232 + 0.095840 0.017285 + 1 7 5dyz 8.365268 -11.724813 + 4.376458 -5.849110 + 1.999998 -2.763447 + 0.834300 0.041604 + 0.307482 0.144162 + 0.095840 0.029938 + 1 7 5dz2 8.365268 -6.769324 + 4.376458 -3.376985 + 1.999998 -1.595477 + 0.834300 0.024020 + 0.307482 0.083232 + 0.095840 0.017285 + + 1 8 5fx3 8.365268 -0.608021 + 4.376458 -0.793512 + 1.999998 -0.517880 + 0.834300 -0.502812 + 0.307482 -0.065982 + 0.095840 0.003032 + 1 8 5fx2y 8.365268 -1.359576 + 4.376458 -1.774347 + 1.999998 -1.158014 + 0.834300 -1.124322 + 0.307482 -0.147540 + 0.095840 0.006781 + 1 8 5fx2z 8.365268 -1.359576 + 4.376458 -1.774347 + 1.999998 -1.158014 + 0.834300 -1.124322 + 0.307482 -0.147540 + 0.095840 0.006781 + 1 8 5fxy2 8.365268 -1.359576 + 4.376458 -1.774347 + 1.999998 -1.158014 + 0.834300 -1.124322 + 0.307482 -0.147540 + 0.095840 0.006781 + 1 8 5fxyz 8.365268 -2.354856 + 4.376458 -3.073258 + 1.999998 -2.005739 + 0.834300 -1.947383 + 0.307482 -0.255547 + 0.095840 0.011745 + 1 8 5fxz2 8.365268 -1.359576 + 4.376458 -1.774347 + 1.999998 -1.158014 + 0.834300 -1.124322 + 0.307482 -0.147540 + 0.095840 0.006781 + 1 8 5fy3 8.365268 -0.608021 + 4.376458 -0.793512 + 1.999998 -0.517880 + 0.834300 -0.502812 + 0.307482 -0.065982 + 0.095840 0.003032 + 1 8 5fy2z 8.365268 -1.359576 + 4.376458 -1.774347 + 1.999998 -1.158014 + 0.834300 -1.124322 + 0.307482 -0.147540 + 0.095840 0.006781 + 1 8 5fyz2 8.365268 -1.359576 + 4.376458 -1.774347 + 1.999998 -1.158014 + 0.834300 -1.124322 + 0.307482 -0.147540 + 0.095840 0.006781 + 1 8 5fz3 8.365268 -0.608021 + 4.376458 -0.793512 + 1.999998 -0.517880 + 0.834300 -0.502812 + 0.307482 -0.065982 + 0.095840 0.003032 + + GTH Potential information for GTH-PBE-q17 + + 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: 3.967467 + Electronic configuration (s p d ...): 4 6 7 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.355000 4.828197 0.368143 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.276801 -0.584496 9.286293 + 9.286293 -11.988552 + 1 0.268158 -6.851953 5.680133 + 5.680133 -6.720824 + 2 0.222584 -12.333150 + + 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]: 3.600 + + 2. Atomic kind: Co Number of atoms: 40 + + 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 8.365268 1.064825 + 4.376458 0.104866 + 1.999998 -0.862858 + 0.834300 -0.262031 + 0.307482 -0.018089 + 0.095840 -0.010281 + + 1 2 3s 8.365268 0.314661 + 4.376458 0.067973 + 1.999998 -0.381507 + 0.834300 -0.269316 + 0.307482 0.083179 + 0.095840 0.115036 + + 1 3 4s 8.365268 -0.139380 + 4.376458 0.299832 + 1.999998 0.115427 + 0.834300 0.879401 + 0.307482 -0.824138 + 0.095840 0.204433 + + 1 4 3px 8.365268 1.285965 + 4.376458 -2.371337 + 1.999998 -1.725706 + 0.834300 -0.389232 + 0.307482 -0.014707 + 0.095840 0.000199 + 1 4 3py 8.365268 1.285965 + 4.376458 -2.371337 + 1.999998 -1.725706 + 0.834300 -0.389232 + 0.307482 -0.014707 + 0.095840 0.000199 + 1 4 3pz 8.365268 1.285965 + 4.376458 -2.371337 + 1.999998 -1.725706 + 0.834300 -0.389232 + 0.307482 -0.014707 + 0.095840 0.000199 + + 1 5 4px 8.365268 -0.139636 + 4.376458 -0.041761 + 1.999998 -0.203152 + 0.834300 -0.062856 + 0.307482 0.217329 + 0.095840 0.036248 + 1 5 4py 8.365268 -0.139636 + 4.376458 -0.041761 + 1.999998 -0.203152 + 0.834300 -0.062856 + 0.307482 0.217329 + 0.095840 0.036248 + 1 5 4pz 8.365268 -0.139636 + 4.376458 -0.041761 + 1.999998 -0.203152 + 0.834300 -0.062856 + 0.307482 0.217329 + 0.095840 0.036248 + + 1 6 4dx2 8.365268 10.317377 + 4.376458 5.299795 + 1.999998 1.799234 + 0.834300 0.387793 + 0.307482 0.052793 + 0.095840 0.001852 + 1 6 4dxy 8.365268 17.870222 + 4.376458 9.179514 + 1.999998 3.116365 + 0.834300 0.671678 + 0.307482 0.091440 + 0.095840 0.003207 + 1 6 4dxz 8.365268 17.870222 + 4.376458 9.179514 + 1.999998 3.116365 + 0.834300 0.671678 + 0.307482 0.091440 + 0.095840 0.003207 + 1 6 4dy2 8.365268 10.317377 + 4.376458 5.299795 + 1.999998 1.799234 + 0.834300 0.387793 + 0.307482 0.052793 + 0.095840 0.001852 + 1 6 4dyz 8.365268 17.870222 + 4.376458 9.179514 + 1.999998 3.116365 + 0.834300 0.671678 + 0.307482 0.091440 + 0.095840 0.003207 + 1 6 4dz2 8.365268 10.317377 + 4.376458 5.299795 + 1.999998 1.799234 + 0.834300 0.387793 + 0.307482 0.052793 + 0.095840 0.001852 + + 1 7 5dx2 8.365268 -6.769324 + 4.376458 -3.376985 + 1.999998 -1.595477 + 0.834300 0.024020 + 0.307482 0.083232 + 0.095840 0.017285 + 1 7 5dxy 8.365268 -11.724813 + 4.376458 -5.849110 + 1.999998 -2.763447 + 0.834300 0.041604 + 0.307482 0.144162 + 0.095840 0.029938 + 1 7 5dxz 8.365268 -11.724813 + 4.376458 -5.849110 + 1.999998 -2.763447 + 0.834300 0.041604 + 0.307482 0.144162 + 0.095840 0.029938 + 1 7 5dy2 8.365268 -6.769324 + 4.376458 -3.376985 + 1.999998 -1.595477 + 0.834300 0.024020 + 0.307482 0.083232 + 0.095840 0.017285 + 1 7 5dyz 8.365268 -11.724813 + 4.376458 -5.849110 + 1.999998 -2.763447 + 0.834300 0.041604 + 0.307482 0.144162 + 0.095840 0.029938 + 1 7 5dz2 8.365268 -6.769324 + 4.376458 -3.376985 + 1.999998 -1.595477 + 0.834300 0.024020 + 0.307482 0.083232 + 0.095840 0.017285 + + 1 8 5fx3 8.365268 -0.608021 + 4.376458 -0.793512 + 1.999998 -0.517880 + 0.834300 -0.502812 + 0.307482 -0.065982 + 0.095840 0.003032 + 1 8 5fx2y 8.365268 -1.359576 + 4.376458 -1.774347 + 1.999998 -1.158014 + 0.834300 -1.124322 + 0.307482 -0.147540 + 0.095840 0.006781 + 1 8 5fx2z 8.365268 -1.359576 + 4.376458 -1.774347 + 1.999998 -1.158014 + 0.834300 -1.124322 + 0.307482 -0.147540 + 0.095840 0.006781 + 1 8 5fxy2 8.365268 -1.359576 + 4.376458 -1.774347 + 1.999998 -1.158014 + 0.834300 -1.124322 + 0.307482 -0.147540 + 0.095840 0.006781 + 1 8 5fxyz 8.365268 -2.354856 + 4.376458 -3.073258 + 1.999998 -2.005739 + 0.834300 -1.947383 + 0.307482 -0.255547 + 0.095840 0.011745 + 1 8 5fxz2 8.365268 -1.359576 + 4.376458 -1.774347 + 1.999998 -1.158014 + 0.834300 -1.124322 + 0.307482 -0.147540 + 0.095840 0.006781 + 1 8 5fy3 8.365268 -0.608021 + 4.376458 -0.793512 + 1.999998 -0.517880 + 0.834300 -0.502812 + 0.307482 -0.065982 + 0.095840 0.003032 + 1 8 5fy2z 8.365268 -1.359576 + 4.376458 -1.774347 + 1.999998 -1.158014 + 0.834300 -1.124322 + 0.307482 -0.147540 + 0.095840 0.006781 + 1 8 5fyz2 8.365268 -1.359576 + 4.376458 -1.774347 + 1.999998 -1.158014 + 0.834300 -1.124322 + 0.307482 -0.147540 + 0.095840 0.006781 + 1 8 5fz3 8.365268 -0.608021 + 4.376458 -0.793512 + 1.999998 -0.517880 + 0.834300 -0.502812 + 0.307482 -0.065982 + 0.095840 0.003032 + + GTH Potential information for GTH-PBE-q17 + + 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: 3.967467 + Electronic configuration (s p d ...): 4 6 7 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.355000 4.828197 0.368143 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.276801 -0.584496 9.286293 + 9.286293 -11.988552 + 1 0.268158 -6.851953 5.680133 + 5.680133 -6.720824 + 2 0.222584 -12.333150 + + 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]: 3.600 + + 3. Atomic kind: H Number of atoms: 294 + + Orbital Basis Set DZVP-MOLOPT-SR-GTH + + Number of orbital shell sets: 1 + 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 2s 10.068468 -0.133023 + 2.680223 -0.177618 + 0.791502 -0.258419 + 0.239116 -0.107525 + 0.082193 -0.014019 + + 1 2 3s 10.068468 0.344673 + 2.680223 1.819821 + 0.791502 -0.999069 + 0.239116 0.017430 + 0.082193 0.082660 + + 1 3 3px 10.068468 0.155326 + 2.680223 0.367157 + 0.791502 0.311480 + 0.239116 0.080105 + 0.082193 0.033440 + 1 3 3py 10.068468 0.155326 + 2.680223 0.367157 + 0.791502 0.311480 + 0.239116 0.080105 + 0.082193 0.033440 + 1 3 3pz 10.068468 0.155326 + 2.680223 0.367157 + 0.791502 0.311480 + 0.239116 0.080105 + 0.082193 0.033440 + + GTH Potential information for GTH-PBE-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 -4.178900 0.724463 + + 4. Atomic kind: O Number of atoms: 227 + + 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: 4 + - Atoms: 601 + - Shell sets: 601 + - Shells: 2657 + - Primitive Cartesian functions: 3085 + - Cartesian basis functions: 7128 + - Spherical basis functions: 6501 + + 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 Co 27 11.331200 0.415674 4.250580 17.00 58.9332 + 2 1 Co 27 9.746460 4.979270 6.410980 17.00 58.9332 + 3 1 Co 27 3.777650 10.963900 6.334090 17.00 58.9332 + 4 1 Co 27 9.799520 7.932370 6.215350 17.00 58.9332 + 5 1 Co 27 3.767400 2.047490 6.277140 17.00 58.9332 + 6 1 Co 27 9.768370 11.072700 6.258490 17.00 58.9332 + 7 1 Co 27 0.805032 2.112450 2.012310 17.00 58.9332 + 8 1 Co 27 9.777900 2.036420 6.219670 17.00 58.9332 + 9 1 Co 27 3.839350 8.029300 6.136190 17.00 58.9332 + 10 1 Co 27 5.232060 6.344300 4.110340 17.00 58.9332 + 11 1 Co 27 5.268950 3.303960 4.063340 17.00 58.9332 + 12 1 Co 27 5.284200 0.434947 4.140370 17.00 58.9332 + 13 1 Co 27 11.192200 6.452810 4.242630 17.00 58.9332 + 14 1 Co 27 11.422900 9.439920 4.148580 17.00 58.9332 + 15 1 Co 27 11.239300 3.407130 4.124120 17.00 58.9332 + 16 1 Co 27 0.808325 11.044500 2.040970 17.00 58.9332 + 17 1 Co 27 6.678910 5.121380 1.944180 17.00 58.9332 + 18 1 Co 27 5.367280 9.610750 4.028750 17.00 58.9332 + 19 1 Co 27 0.766850 7.836050 1.958760 17.00 58.9332 + 20 1 Co 27 6.822660 10.877400 1.829140 17.00 58.9332 + 21 1 Co 27 0.639058 4.861360 2.040920 17.00 58.9332 + 22 1 Co 27 6.724830 8.039220 1.875310 17.00 58.9332 + 23 1 Co 27 3.640670 5.044320 6.331420 17.00 58.9332 + 24 1 Co 27 2.406760 6.753710 8.379450 17.00 58.9332 + 25 1 Co 27 6.921400 2.021880 2.034320 17.00 58.9332 + 26 1 Co 27 2.268500 0.451084 8.441680 17.00 58.9332 + 27 1 Co 27 2.235780 9.551560 38.215400 17.00 58.9332 + 28 1 Co 27 8.318290 3.472750 38.365000 17.00 58.9332 + 29 1 Co 27 2.361600 6.495130 38.333100 17.00 58.9332 + 30 1 Co 27 8.493360 0.455876 38.416700 17.00 58.9332 + 31 1 Co 27 2.284660 0.518070 38.360300 17.00 58.9332 + 32 1 Co 27 8.252810 6.344110 38.284900 17.00 58.9332 + 33 1 Co 27 8.125340 9.463720 8.481880 17.00 58.9332 + 34 1 Co 27 2.258060 3.593110 38.316800 17.00 58.9332 + 35 1 Co 27 8.226440 9.608790 38.430900 17.00 58.9332 + 36 1 Co 27 8.261690 0.574894 8.583630 17.00 58.9332 + 37 1 Co 27 2.232860 3.603490 8.504800 17.00 58.9332 + 38 1 Co 27 8.220690 3.350770 8.536430 17.00 58.9332 + 39 1 Co 27 2.295430 9.537240 8.554320 17.00 58.9332 + 40 1 Co 27 8.072660 6.505470 8.519120 17.00 58.9332 + 41 2 Co 27 6.745130 8.043630 6.435270 17.00 58.9332 + 42 2 Co 27 11.536300 9.527040 8.482270 17.00 58.9332 + 43 2 Co 27 5.290110 3.521310 8.466160 17.00 58.9332 + 44 2 Co 27 5.128350 6.455820 8.468340 17.00 58.9332 + 45 2 Co 27 2.497220 9.376350 4.041640 17.00 58.9332 + 46 2 Co 27 8.111500 3.468190 4.085580 17.00 58.9332 + 47 2 Co 27 2.177110 6.415490 4.078290 17.00 58.9332 + 48 2 Co 27 8.250250 0.338546 4.139640 17.00 58.9332 + 49 2 Co 27 2.276630 0.310247 4.191180 17.00 58.9332 + 50 2 Co 27 8.186230 6.502820 4.203970 17.00 58.9332 + 51 2 Co 27 2.149580 3.478570 4.138120 17.00 58.9332 + 52 2 Co 27 11.471400 0.549872 8.416360 17.00 58.9332 + 53 2 Co 27 8.290670 9.427650 4.109800 17.00 58.9332 + 54 2 Co 27 5.389100 0.414991 8.578960 17.00 58.9332 + 55 2 Co 27 11.482100 6.504660 8.457260 17.00 58.9332 + 56 2 Co 27 11.405700 3.454540 8.512790 17.00 58.9332 + 57 2 Co 27 5.179900 9.554310 8.546070 17.00 58.9332 + 58 2 Co 27 0.893081 11.004200 6.290120 17.00 58.9332 + 59 2 Co 27 6.748380 4.921070 6.359400 17.00 58.9332 + 60 2 Co 27 0.812407 7.965540 6.257660 17.00 58.9332 + 61 2 Co 27 6.754300 1.961530 6.474950 17.00 58.9332 + 62 2 Co 27 6.839550 10.959500 6.401940 17.00 58.9332 + 63 2 Co 27 0.753821 1.930000 6.345260 17.00 58.9332 + 64 2 Co 27 0.700317 4.946540 6.197210 17.00 58.9332 + 65 2 Co 27 11.185600 9.667940 38.329800 17.00 58.9332 + 66 2 Co 27 11.406100 3.526620 38.382600 17.00 58.9332 + 67 2 Co 27 9.850930 1.967360 1.907510 17.00 58.9332 + 68 2 Co 27 3.810730 8.042890 2.022490 17.00 58.9332 + 69 2 Co 27 3.671380 2.073120 2.081580 17.00 58.9332 + 70 2 Co 27 9.729020 7.933850 2.129990 17.00 58.9332 + 71 2 Co 27 9.700200 4.883120 2.002470 17.00 58.9332 + 72 2 Co 27 5.237620 6.516880 38.291300 17.00 58.9332 + 73 2 Co 27 3.760600 5.122450 1.996580 17.00 58.9332 + 74 2 Co 27 5.189590 9.460920 38.330300 17.00 58.9332 + 75 2 Co 27 9.867480 11.039700 2.104360 17.00 58.9332 + 76 2 Co 27 11.398000 0.551861 38.246300 17.00 58.9332 + 77 2 Co 27 5.342890 0.243702 38.262000 17.00 58.9332 + 78 2 Co 27 3.872340 11.089200 1.977060 17.00 58.9332 + 79 2 Co 27 5.243110 3.750530 38.221600 17.00 58.9332 + 80 2 Co 27 11.381700 6.370630 38.082600 17.00 58.9332 + 81 3 H 1 0.147150 1.397540 23.695800 1.00 1.0079 + 82 3 H 1 1.182060 3.455090 11.229000 1.00 1.0079 + 83 3 H 1 0.638849 1.835870 22.293900 1.00 1.0079 + 84 3 H 1 1.059710 11.092700 13.429000 1.00 1.0079 + 85 3 H 1 11.853000 1.530010 27.717100 1.00 1.0079 + 86 3 H 1 9.409270 1.515360 22.854600 1.00 1.0079 + 87 3 H 1 1.092210 0.811799 27.377900 1.00 1.0079 + 88 3 H 1 2.846670 6.375690 15.548000 1.00 1.0079 + 89 3 H 1 2.468660 10.277000 15.717800 1.00 1.0079 + 90 3 H 1 8.979270 1.007630 18.675800 1.00 1.0079 + 91 3 H 1 1.748230 8.657760 20.676300 1.00 1.0079 + 92 3 H 1 11.563600 7.269320 10.948100 1.00 1.0079 + 93 3 H 1 6.213150 3.668970 30.015000 1.00 1.0079 + 94 3 H 1 8.081490 5.035920 18.518300 1.00 1.0079 + 95 3 H 1 7.856840 3.192140 29.968100 1.00 1.0079 + 96 3 H 1 5.513680 4.887010 15.947000 1.00 1.0079 + 97 3 H 1 1.463640 2.373650 32.029400 1.00 1.0079 + 98 3 H 1 3.675120 3.640250 18.162600 1.00 1.0079 + 99 3 H 1 9.305990 3.074110 36.073600 1.00 1.0079 + 100 3 H 1 11.001700 6.962770 22.457400 1.00 1.0079 + 101 3 H 1 6.777100 3.291750 26.221200 1.00 1.0079 + 102 3 H 1 5.238230 1.558920 25.218800 1.00 1.0079 + 103 3 H 1 10.166400 8.497810 17.569100 1.00 1.0079 + 104 3 H 1 9.504770 7.116720 17.706700 1.00 1.0079 + 105 3 H 1 3.594790 9.932270 21.544400 1.00 1.0079 + 106 3 H 1 6.878540 5.874610 30.775800 1.00 1.0079 + 107 3 H 1 7.641370 7.569640 24.475700 1.00 1.0079 + 108 3 H 1 5.615360 0.620821 17.220600 1.00 1.0079 + 109 3 H 1 10.899100 3.893950 33.015700 1.00 1.0079 + 110 3 H 1 4.420050 6.285620 35.881800 1.00 1.0079 + 111 3 H 1 1.416990 4.644730 21.313900 1.00 1.0079 + 112 3 H 1 6.647190 2.120620 18.938400 1.00 1.0079 + 113 3 H 1 1.875000 5.269320 17.757800 1.00 1.0079 + 114 3 H 1 0.447179 5.394720 18.429300 1.00 1.0079 + 115 3 H 1 3.871470 2.658000 22.065500 1.00 1.0079 + 116 3 H 1 8.209220 1.890120 32.693400 1.00 1.0079 + 117 3 H 1 -0.041248 11.507200 29.016100 1.00 1.0079 + 118 3 H 1 4.125090 10.060900 24.646700 1.00 1.0079 + 119 3 H 1 1.059590 3.633240 17.211400 1.00 1.0079 + 120 3 H 1 0.508908 11.353000 37.266600 1.00 1.0079 + 121 3 H 1 10.201000 4.556290 19.653800 1.00 1.0079 + 122 3 H 1 3.535990 0.516706 32.430600 1.00 1.0079 + 123 3 H 1 2.508180 2.009550 14.163900 1.00 1.0079 + 124 3 H 1 11.123000 3.379930 23.593000 1.00 1.0079 + 125 3 H 1 8.685430 10.989600 27.660600 1.00 1.0079 + 126 3 H 1 4.627900 2.413260 28.179400 1.00 1.0079 + 127 3 H 1 2.042940 0.357328 15.199700 1.00 1.0079 + 128 3 H 1 9.774930 9.252630 10.668400 1.00 1.0079 + 129 3 H 1 4.428100 6.060630 26.881700 1.00 1.0079 + 130 3 H 1 8.764640 6.178760 26.997000 1.00 1.0079 + 131 3 H 1 4.937590 6.048410 21.520000 1.00 1.0079 + 132 3 H 1 2.449370 9.523560 30.980800 1.00 1.0079 + 133 3 H 1 10.805100 11.989800 32.437400 1.00 1.0079 + 134 3 H 1 10.596900 0.722578 30.574100 1.00 1.0079 + 135 3 H 1 2.161860 10.516000 32.844300 1.00 1.0079 + 136 3 H 1 11.710500 9.479430 11.143600 1.00 1.0079 + 137 3 H 1 8.762200 8.466580 21.418900 1.00 1.0079 + 138 3 H 1 5.427980 9.986320 19.530600 1.00 1.0079 + 139 3 H 1 5.266480 10.454600 10.857400 1.00 1.0079 + 140 3 H 1 5.254710 11.400100 18.887400 1.00 1.0079 + 141 3 H 1 1.582180 3.473480 34.267100 1.00 1.0079 + 142 3 H 1 0.718093 10.278900 29.727100 1.00 1.0079 + 143 3 H 1 9.409120 4.214590 26.050400 1.00 1.0079 + 144 3 H 1 0.201361 5.044790 23.389300 1.00 1.0079 + 145 3 H 1 10.284600 10.407000 22.842100 1.00 1.0079 + 146 3 H 1 8.179460 2.322320 10.995600 1.00 1.0079 + 147 3 H 1 0.595137 11.656900 22.573000 1.00 1.0079 + 148 3 H 1 8.300630 2.045770 34.369000 1.00 1.0079 + 149 3 H 1 11.246100 8.366260 26.290900 1.00 1.0079 + 150 3 H 1 8.048970 10.953800 26.416200 1.00 1.0079 + 151 3 H 1 6.258960 5.303030 19.755400 1.00 1.0079 + 152 3 H 1 3.110620 9.300090 18.114600 1.00 1.0079 + 153 3 H 1 10.188200 9.416670 35.597600 1.00 1.0079 + 154 3 H 1 1.764030 5.950240 14.517100 1.00 1.0079 + 155 3 H 1 7.321730 6.312830 16.435800 1.00 1.0079 + 156 3 H 1 9.877840 10.311300 13.056300 1.00 1.0079 + 157 3 H 1 10.807000 4.843230 26.242100 1.00 1.0079 + 158 3 H 1 9.838780 8.567550 19.710500 1.00 1.0079 + 159 3 H 1 7.343130 7.716840 21.900100 1.00 1.0079 + 160 3 H 1 7.877840 7.768320 26.001900 1.00 1.0079 + 161 3 H 1 2.092750 6.255090 24.265500 1.00 1.0079 + 162 3 H 1 8.289570 5.754770 22.639700 1.00 1.0079 + 163 3 H 1 8.571510 5.264320 24.012800 1.00 1.0079 + 164 3 H 1 8.777880 9.283690 28.885000 1.00 1.0079 + 165 3 H 1 2.215080 1.622180 31.030500 1.00 1.0079 + 166 3 H 1 5.367440 11.118500 21.644700 1.00 1.0079 + 167 3 H 1 10.812000 3.131400 16.958400 1.00 1.0079 + 168 3 H 1 4.916310 6.798440 32.112900 1.00 1.0079 + 169 3 H 1 10.395600 7.083040 34.221000 1.00 1.0079 + 170 3 H 1 6.758950 3.076830 17.692900 1.00 1.0079 + 171 3 H 1 4.855520 0.220521 22.738900 1.00 1.0079 + 172 3 H 1 11.987600 11.982900 25.545700 1.00 1.0079 + 173 3 H 1 10.146200 8.655760 31.899600 1.00 1.0079 + 174 3 H 1 1.525320 6.207310 30.800100 1.00 1.0079 + 175 3 H 1 6.332790 11.803900 35.885500 1.00 1.0079 + 176 3 H 1 4.201790 9.621030 31.845700 1.00 1.0079 + 177 3 H 1 5.793700 0.996164 14.018500 1.00 1.0079 + 178 3 H 1 5.955670 9.862800 33.219600 1.00 1.0079 + 179 3 H 1 7.980730 4.770020 16.304800 1.00 1.0079 + 180 3 H 1 4.205150 8.281410 18.247200 1.00 1.0079 + 181 3 H 1 4.114760 6.325580 22.902600 1.00 1.0079 + 182 3 H 1 0.445566 4.331440 15.165300 1.00 1.0079 + 183 3 H 1 7.929670 8.238610 33.246100 1.00 1.0079 + 184 3 H 1 3.345200 3.843590 35.930500 1.00 1.0079 + 185 3 H 1 6.271820 8.125360 18.643000 1.00 1.0079 + 186 3 H 1 1.175880 2.218470 16.695800 1.00 1.0079 + 187 3 H 1 0.783509 5.886520 26.962200 1.00 1.0079 + 188 3 H 1 0.976298 11.859400 19.011500 1.00 1.0079 + 189 3 H 1 9.025800 3.460550 13.889900 1.00 1.0079 + 190 3 H 1 0.334966 7.335940 22.231000 1.00 1.0079 + 191 3 H 1 3.972270 5.930290 13.402000 1.00 1.0079 + 192 3 H 1 5.012140 7.673390 10.596300 1.00 1.0079 + 193 3 H 1 6.119900 10.448000 15.238600 1.00 1.0079 + 194 3 H 1 7.632750 10.993600 15.151800 1.00 1.0079 + 195 3 H 1 1.285020 7.313010 20.333500 1.00 1.0079 + 196 3 H 1 9.368650 3.526570 33.189000 1.00 1.0079 + 197 3 H 1 8.067840 9.379280 11.127800 1.00 1.0079 + 198 3 H 1 0.952231 8.946300 31.020200 1.00 1.0079 + 199 3 H 1 11.015000 4.409590 13.638800 1.00 1.0079 + 200 3 H 1 10.012300 5.128840 12.746200 1.00 1.0079 + 201 3 H 1 7.958940 3.981370 19.819700 1.00 1.0079 + 202 3 H 1 0.987899 7.582350 28.390200 1.00 1.0079 + 203 3 H 1 7.947680 11.124800 19.243700 1.00 1.0079 + 204 3 H 1 3.653490 10.683700 33.389200 1.00 1.0079 + 205 3 H 1 4.711150 10.981200 28.631200 1.00 1.0079 + 206 3 H 1 2.726260 5.389790 20.691100 1.00 1.0079 + 207 3 H 1 1.838080 4.492630 33.130400 1.00 1.0079 + 208 3 H 1 1.597970 2.586970 26.442500 1.00 1.0079 + 209 3 H 1 3.789030 2.212990 13.132400 1.00 1.0079 + 210 3 H 1 8.139340 3.844920 11.557000 1.00 1.0079 + 211 3 H 1 2.801920 5.954100 28.754000 1.00 1.0079 + 212 3 H 1 3.110440 4.336070 28.928500 1.00 1.0079 + 213 3 H 1 10.597100 2.025870 21.282900 1.00 1.0079 + 214 3 H 1 11.631200 1.495410 20.165500 1.00 1.0079 + 215 3 H 1 6.460420 1.524930 29.284900 1.00 1.0079 + 216 3 H 1 7.156840 0.227365 28.611500 1.00 1.0079 + 217 3 H 1 9.150420 10.923300 17.044300 1.00 1.0079 + 218 3 H 1 9.688870 11.791400 15.824200 1.00 1.0079 + 219 3 H 1 4.037420 8.518340 26.004800 1.00 1.0079 + 220 3 H 1 5.184880 4.759870 26.820800 1.00 1.0079 + 221 3 H 1 9.908020 4.955360 9.724920 1.00 1.0079 + 222 3 H 1 6.516820 0.578507 25.175600 1.00 1.0079 + 223 3 H 1 10.587600 8.103990 14.810400 1.00 1.0079 + 224 3 H 1 4.966910 6.379410 12.233100 1.00 1.0079 + 225 3 H 1 1.942270 11.083100 27.847800 1.00 1.0079 + 226 3 H 1 5.886410 9.958830 28.400100 1.00 1.0079 + 227 3 H 1 8.906620 0.185621 22.137300 1.00 1.0079 + 228 3 H 1 0.484653 7.621030 17.263500 1.00 1.0079 + 229 3 H 1 2.400270 9.219180 12.510600 1.00 1.0079 + 230 3 H 1 3.921000 4.448240 16.790200 1.00 1.0079 + 231 3 H 1 0.358847 3.260900 29.842700 1.00 1.0079 + 232 3 H 1 2.084820 0.839637 35.612700 1.00 1.0079 + 233 3 H 1 2.521510 7.597250 27.649100 1.00 1.0079 + 234 3 H 1 5.971340 3.804990 10.931300 1.00 1.0079 + 235 3 H 1 1.026150 0.145942 10.674100 1.00 1.0079 + 236 3 H 1 10.775800 9.110310 20.846500 1.00 1.0079 + 237 3 H 1 7.134720 7.830270 32.100800 1.00 1.0079 + 238 3 H 1 2.588920 10.235600 24.943300 1.00 1.0079 + 239 3 H 1 4.382130 9.093490 16.344800 1.00 1.0079 + 240 3 H 1 9.476230 10.649400 18.881600 1.00 1.0079 + 241 3 H 1 2.484690 8.707080 23.964700 1.00 1.0079 + 242 3 H 1 7.212920 6.142910 27.076500 1.00 1.0079 + 243 3 H 1 1.182130 4.422660 26.346300 1.00 1.0079 + 244 3 H 1 1.105630 4.157610 24.077600 1.00 1.0079 + 245 3 H 1 3.003880 3.178780 26.544300 1.00 1.0079 + 246 3 H 1 9.214620 9.274370 23.185200 1.00 1.0079 + 247 3 H 1 6.424090 6.918200 14.669900 1.00 1.0079 + 248 3 H 1 4.527400 0.246264 31.182400 1.00 1.0079 + 249 3 H 1 6.805460 2.756020 21.738300 1.00 1.0079 + 250 3 H 1 2.938490 0.224181 19.467700 1.00 1.0079 + 251 3 H 1 10.375300 8.101720 30.594600 1.00 1.0079 + 252 3 H 1 10.191500 2.632490 24.719400 1.00 1.0079 + 253 3 H 1 0.807699 3.729980 35.988800 1.00 1.0079 + 254 3 H 1 3.025720 5.250910 25.046800 1.00 1.0079 + 255 3 H 1 5.870060 2.886840 23.893300 1.00 1.0079 + 256 3 H 1 7.567470 10.635400 24.315000 1.00 1.0079 + 257 3 H 1 6.162030 11.173500 23.804800 1.00 1.0079 + 258 3 H 1 10.520400 6.101790 29.462000 1.00 1.0079 + 259 3 H 1 7.635330 1.894370 20.755700 1.00 1.0079 + 260 3 H 1 11.095600 9.757390 27.917100 1.00 1.0079 + 261 3 H 1 10.385800 9.926030 26.521200 1.00 1.0079 + 262 3 H 1 5.957740 11.228800 32.473100 1.00 1.0079 + 263 3 H 1 11.527400 0.847196 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5.122230 8.334050 6.00 15.9994 + 567 4 O 8 10.389200 9.311260 27.294700 6.00 15.9994 + 568 4 O 8 0.822506 2.053110 8.525930 6.00 15.9994 + 569 4 O 8 6.602520 7.910240 8.511780 6.00 15.9994 + 570 4 O 8 10.175700 2.207640 27.216400 6.00 15.9994 + 571 4 O 8 3.527950 9.107970 21.055900 6.00 15.9994 + 572 4 O 8 3.811040 1.836820 8.741060 6.00 15.9994 + 573 4 O 8 2.035660 0.101994 10.533900 6.00 15.9994 + 574 4 O 8 7.705570 8.257010 25.118000 6.00 15.9994 + 575 4 O 8 0.942762 5.563950 17.615700 6.00 15.9994 + 576 4 O 8 7.893910 9.039690 28.596700 6.00 15.9994 + 577 4 O 8 7.662580 6.432720 10.646400 6.00 15.9994 + 578 4 O 8 6.180420 2.356910 18.043900 6.00 15.9994 + 579 4 O 8 0.963472 8.197570 20.375100 6.00 15.9994 + 580 4 O 8 0.051062 0.256344 33.587000 6.00 15.9994 + 581 4 O 8 11.193400 9.150080 10.425400 6.00 15.9994 + 582 4 O 8 11.212700 9.553460 14.738200 6.00 15.9994 + 583 4 O 8 7.828460 5.387450 23.439200 6.00 15.9994 + 584 4 O 8 5.083060 3.485900 10.753600 6.00 15.9994 + 585 4 O 8 2.567350 9.326120 13.467900 6.00 15.9994 + 586 4 O 8 5.401390 10.672400 33.100600 6.00 15.9994 + 587 4 O 8 9.406420 8.070200 18.019700 6.00 15.9994 + 588 4 O 8 11.362100 2.919220 10.656500 6.00 15.9994 + 589 4 O 8 7.206980 0.438084 31.744400 6.00 15.9994 + 590 4 O 8 2.243430 7.233080 33.468300 6.00 15.9994 + 591 4 O 8 4.756560 9.501380 15.445300 6.00 15.9994 + 592 4 O 8 0.304939 5.130970 14.560800 6.00 15.9994 + 593 4 O 8 1.314590 1.815390 31.196300 6.00 15.9994 + 594 4 O 8 10.020700 6.664400 30.039500 6.00 15.9994 + 595 4 O 8 3.465030 10.734500 24.950500 6.00 15.9994 + 596 4 O 8 8.315600 2.770260 14.092500 6.00 15.9994 + 597 4 O 8 6.802450 11.194200 24.541500 6.00 15.9994 + 598 4 O 8 4.721290 0.194872 17.032600 6.00 15.9994 + 599 4 O 8 8.778080 0.855536 10.915800 6.00 15.9994 + 600 4 O 8 11.887800 7.866930 25.694500 6.00 15.9994 + 601 4 O 8 8.381930 7.747180 22.028200 6.00 15.9994 + + + + + SCF PARAMETERS Density guess: RESTART + -------------------------------------------------------- + max_scf: 50 + 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 + -------------------------------------------------------- + Outer loop SCF in use + No variables optimised in outer loop + eps_scf 3.00E-07 + max_scf 15 + No outer loop optimization + step_size 5.00E-01 + + PW_GRID| Information for grid number 1 + PW_GRID| Grid distributed over 72 processors + PW_GRID| Real space group dimensions 72 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 600.0 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -128 127 Points: 256 + PW_GRID| Bounds 2 -128 127 Points: 256 + PW_GRID| Bounds 3 -405 404 Points: 810 + PW_GRID| Volume element (a.u.^3) 0.7134E-03 Volume (a.u.^3) 37870.4121 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 737280.0 737280 737280 + PW_GRID| G-Rays 2880.0 2880 2880 + PW_GRID| Real Space Points 737280.0 829440 622080 + + PW_GRID| Information for grid number 2 + PW_GRID| Number of the reference grid 1 + PW_GRID| Grid distributed over 72 processors + PW_GRID| Real space group dimensions 72 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 200.0 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -75 74 Points: 150 + PW_GRID| Bounds 2 -75 74 Points: 150 + PW_GRID| Bounds 3 -240 239 Points: 480 + PW_GRID| Volume element (a.u.^3) 0.3507E-02 Volume (a.u.^3) 37870.4121 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 150000.0 155100 146550 + PW_GRID| G-Rays 1000.0 1034 977 + PW_GRID| Real Space Points 150000.0 216000 144000 + + PW_GRID| Information for grid number 3 + PW_GRID| Number of the reference grid 1 + PW_GRID| Grid distributed over 72 processors + PW_GRID| Real space group dimensions 72 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 66.7 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -45 44 Points: 90 + PW_GRID| Bounds 2 -45 44 Points: 90 + PW_GRID| Bounds 3 -135 134 Points: 270 + PW_GRID| Volume element (a.u.^3) 0.1732E-01 Volume (a.u.^3) 37870.4121 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 30375.0 30780 29970 + PW_GRID| G-Rays 337.5 342 333 + PW_GRID| Real Space Points 30375.0 48600 24300 + + PW_GRID| Information for grid number 4 + PW_GRID| Number of the reference grid 1 + PW_GRID| Grid distributed over 72 processors + PW_GRID| Real space group dimensions 6 12 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 22.2 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -27 26 Points: 54 + PW_GRID| Bounds 2 -27 26 Points: 54 + PW_GRID| Bounds 3 -80 79 Points: 160 + PW_GRID| Volume element (a.u.^3) 0.8117E-01 Volume (a.u.^3) 37870.4121 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 6480.0 7074 5778 + PW_GRID| G-Rays 120.0 131 107 + PW_GRID| Real Space Points 6480.0 7200 5760 + + POISSON| Solver PERIODIC + POISSON| Periodicity XYZ + + RS_GRID| Information for grid number 1 + RS_GRID| Bounds 1 -128 127 Points: 256 + RS_GRID| Bounds 2 -128 127 Points: 256 + RS_GRID| Bounds 3 -405 404 Points: 810 + RS_GRID| Real space distribution over 4 groups + RS_GRID| Real space distribution along direction 2 + RS_GRID| Border size 35 + RS_GRID| Real space distribution over 18 groups + RS_GRID| Real space distribution along direction 3 + RS_GRID| Border size 35 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 134.0 134 134 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 115.0 115 115 + + RS_GRID| Information for grid number 2 + RS_GRID| Bounds 1 -75 74 Points: 150 + RS_GRID| Bounds 2 -75 74 Points: 150 + RS_GRID| Bounds 3 -240 239 Points: 480 + RS_GRID| Real space distribution over 4 groups + RS_GRID| Real space distribution along direction 2 + RS_GRID| Border size 30 + RS_GRID| Real space distribution over 18 groups + RS_GRID| Real space distribution along direction 3 + RS_GRID| Border size 30 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 97.5 98 97 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 86.7 87 86 + + RS_GRID| Information for grid number 3 + RS_GRID| Bounds 1 -45 44 Points: 90 + RS_GRID| Bounds 2 -45 44 Points: 90 + RS_GRID| Bounds 3 -135 134 Points: 270 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 4 + RS_GRID| Bounds 1 -27 26 Points: 54 + RS_GRID| Bounds 2 -27 26 Points: 54 + RS_GRID| Bounds 3 -80 79 Points: 160 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + Spin 1 + + Number of electrons: 1508 + Number of occupied orbitals: 1508 + Number of molecular orbitals: 1508 + + Spin 2 + + Number of electrons: 1508 + Number of occupied orbitals: 1508 + Number of molecular orbitals: 1508 + + Number of orbital functions: 6501 + Number of independent orbital functions: 6501 + + Extrapolation method: initial_guess + + *** WARNING in qs_initial_guess.F:280 :: User requested to restart the *** + *** wavefunction from the file named: DPGEN-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: Al + + Electronic structure + Total number of core electrons 10.00 + Total number of valence electrons 15.00 + Total number of electrons 25.00 + Multiplicity quartet + 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 2.00 + + + ******************************************************************************* + Iteration Convergence Energy [au] + ******************************************************************************* + 1 3.04992 -142.792613309736 + 2 9.38670 -141.393967195469 + 3 0.493816 -143.914365551236 + 4 0.902072E-01 -143.922741133468 + 5 0.330034E-01 -143.923385186826 + 6 0.879178E-01 -143.922868243184 + 7 0.635733E-01 -143.923519213986 + 8 0.696867E-01 -143.923481182864 + 9 0.161759 -143.922720130519 + 10 0.686786E-02 -143.923663275205 + 11 0.106180E-01 -143.923658166178 + 12 0.846532E-02 -143.923661997206 + 13 0.903049E-02 -143.923660604258 + 14 0.886428E-02 -143.923660808486 + 15 0.582658E-02 -143.923666909340 + 16 0.380706E-02 -143.923670276375 + 17 0.622896E-02 -143.923671738055 + 18 0.636438E-02 -143.923671691135 + 19 0.656526E-02 -143.923671598138 + 20 0.655799E-02 -143.923671596368 + 21 0.601183E-02 -143.923671841808 + 22 0.125136E-02 -143.923673161270 + 23 0.129934E-02 -143.923673165713 + 24 0.130220E-02 -143.923673164896 + 25 0.130974E-02 -143.923673162226 + 26 0.131719E-02 -143.923673159449 + 27 0.117247E-02 -143.923673208735 + 28 0.100055E-02 -143.923673397633 + 29 0.100449E-02 -143.923673397635 + 30 0.100480E-02 -143.923673397614 + 31 0.100566E-02 -143.923673397550 + 32 0.100716E-02 -143.923673397438 + 33 0.673413E-03 -143.923673417920 + 34 0.205773E-03 -143.923673434453 + 35 0.205780E-03 -143.923673434452 + 36 0.205802E-03 -143.923673434451 + 37 0.205852E-03 -143.923673434448 + 38 0.206136E-03 -143.923673434431 + 39 0.216122E-03 -143.923673439497 + 40 0.158451E-03 -143.923673440264 + 41 0.158465E-03 -143.923673440264 + 42 0.158473E-03 -143.923673440264 + 43 0.158473E-03 -143.923673440264 + 44 0.158081E-03 -143.923673440268 + 45 0.106295E-03 -143.923673440768 + 46 0.324777E-04 -143.923673441180 + 47 0.324758E-04 -143.923673441180 + 48 0.324750E-04 -143.923673441180 + 49 0.324759E-04 -143.923673441180 + 50 0.325435E-04 -143.923673441180 + No convergence within maximum number of iterations + + Energy components [Hartree] Total Energy :: -143.923673441180 + Band Energy :: -34.750628451151 + Kinetic Energy :: 82.204907789871 + Potential Energy :: -226.128581231050 + Virial (-V/T) :: 2.750791738725 + Core Energy :: -243.507792497965 + XC Energy :: -14.037196260316 + Coulomb Energy :: 113.621315317102 + Total Pseudopotential Energy :: -325.740769048200 + Local Pseudopotential Energy :: -294.653926123510 + Nonlocal Pseudopotential Energy :: -31.086842924690 + Confinement :: 0.280687603640 + + Orbital energies State Spin L Occupation Energy[a.u.] Energy[eV] + + 1 alpha 0 1.000 -4.644931 -126.394991 + 1 beta 0 1.000 -4.506275 -122.621982 + + 1 alpha 1 3.000 -3.155520 -85.866070 + 1 beta 1 3.000 -3.021384 -82.216045 + + 1 alpha 2 5.000 -1.043107 -28.384388 + 1 beta 2 2.000 -0.926587 -25.213717 + + + Total Electron Density at R=0: 0.000416 + + Guess for atomic kind: Co + + Electronic structure + Total number of core electrons 10.00 + Total number of valence electrons 15.00 + Total number of electrons 25.00 + Multiplicity quartet + Alpha Electrons + S [ 1.00 1.00] 1.00 + P [ 3.00] 3.00 + D 2.00 + Beta Electrons + S [ 1.00 1.00] 1.00 + P [ 3.00] 3.00 + D 5.00 + + + ******************************************************************************* + Iteration Convergence Energy [au] + ******************************************************************************* + 1 3.04992 -142.792613309736 + 2 9.38670 -141.393967195469 + 3 0.493816 -143.914365551236 + 4 0.902072E-01 -143.922741133468 + 5 0.330034E-01 -143.923385186826 + 6 0.879178E-01 -143.922868243184 + 7 0.635733E-01 -143.923519213986 + 8 0.696867E-01 -143.923481182864 + 9 0.161759 -143.922720130519 + 10 0.686786E-02 -143.923663275205 + 11 0.106180E-01 -143.923658166178 + 12 0.846532E-02 -143.923661997206 + 13 0.903049E-02 -143.923660604258 + 14 0.886428E-02 -143.923660808486 + 15 0.582658E-02 -143.923666909340 + 16 0.380706E-02 -143.923670276375 + 17 0.622896E-02 -143.923671738055 + 18 0.636438E-02 -143.923671691135 + 19 0.656526E-02 -143.923671598138 + 20 0.655799E-02 -143.923671596368 + 21 0.601183E-02 -143.923671841808 + 22 0.125136E-02 -143.923673161270 + 23 0.129934E-02 -143.923673165713 + 24 0.130220E-02 -143.923673164896 + 25 0.130974E-02 -143.923673162226 + 26 0.131719E-02 -143.923673159449 + 27 0.117247E-02 -143.923673208735 + 28 0.100055E-02 -143.923673397633 + 29 0.100449E-02 -143.923673397635 + 30 0.100480E-02 -143.923673397614 + 31 0.100566E-02 -143.923673397550 + 32 0.100716E-02 -143.923673397438 + 33 0.673413E-03 -143.923673417920 + 34 0.205773E-03 -143.923673434453 + 35 0.205780E-03 -143.923673434452 + 36 0.205802E-03 -143.923673434451 + 37 0.205852E-03 -143.923673434448 + 38 0.206136E-03 -143.923673434431 + 39 0.216122E-03 -143.923673439497 + 40 0.158451E-03 -143.923673440264 + 41 0.158465E-03 -143.923673440264 + 42 0.158473E-03 -143.923673440264 + 43 0.158473E-03 -143.923673440264 + 44 0.158081E-03 -143.923673440268 + 45 0.106295E-03 -143.923673440768 + 46 0.324777E-04 -143.923673441180 + 47 0.324758E-04 -143.923673441180 + 48 0.324750E-04 -143.923673441180 + 49 0.324759E-04 -143.923673441180 + 50 0.325435E-04 -143.923673441180 + No convergence within maximum number of iterations + + Energy components [Hartree] Total Energy :: -143.923673441180 + Band Energy :: -34.750628451151 + Kinetic Energy :: 82.204907789871 + Potential Energy :: -226.128581231050 + Virial (-V/T) :: 2.750791738725 + Core Energy :: -243.507792497965 + XC Energy :: -14.037196260316 + Coulomb Energy :: 113.621315317102 + Total Pseudopotential Energy :: -325.740769048200 + Local Pseudopotential Energy :: -294.653926123510 + Nonlocal Pseudopotential Energy :: -31.086842924690 + Confinement :: 0.280687603640 + + Orbital energies State Spin L Occupation Energy[a.u.] Energy[eV] + + 1 alpha 0 1.000 -4.506275 -122.621982 + 1 beta 0 1.000 -4.644931 -126.394991 + + 1 alpha 1 3.000 -3.021384 -82.216045 + 1 beta 1 3.000 -3.155520 -85.866070 + + 1 alpha 2 2.000 -0.926587 -25.213717 + 1 beta 2 5.000 -1.043107 -28.384388 + + + Total Electron Density at R=0: 0.000416 + + 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 0.250972E-02 -0.375256815885 + 2 0.570752E-04 -0.375258666164 + 3 0.832405E-09 -0.375258667122 + + Energy components [Hartree] Total Energy :: -0.375258667122 + Band Energy :: -0.076317618391 + Kinetic Energy :: 0.771356566341 + Potential Energy :: -1.146615233463 + Virial (-V/T) :: 1.486491829455 + Core Energy :: -0.456090715790 + XC Energy :: -0.314218627334 + Coulomb Energy :: 0.395050676003 + Total Pseudopotential Energy :: -1.238482237174 + Local Pseudopotential Energy :: -1.238482237174 + Nonlocal Pseudopotential Energy :: 0.000000000000 + Confinement :: 0.110349550431 + + Orbital energies State L Occupation Energy[a.u.] Energy[eV] + + 1 0 1.000 -0.076318 -2.076708 + + + Total Electron Density at R=0: 0.425022 + + 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 0.702811 -15.577904332270 + 2 0.612408 -15.588447180504 + 3 0.955344E-02 -15.655871208406 + 4 0.223754E-02 -15.655885053552 + 5 0.157183E-02 -15.655885461027 + 6 0.124953E-02 -15.655885607150 + 7 0.312011E-06 -15.655885858066 + + Energy components [Hartree] Total Energy :: -15.655885858066 + Band Energy :: -2.983128125584 + Kinetic Energy :: 11.754765134683 + Potential Energy :: -27.410650992749 + Virial (-V/T) :: 2.331875684345 + Core Energy :: -26.153522949072 + XC Energy :: -3.157392363346 + Coulomb Energy :: 13.655029454351 + Total Pseudopotential Energy :: -37.943026860963 + Local Pseudopotential Energy :: -39.220419683052 + Nonlocal Pseudopotential Energy :: 1.277392822089 + Confinement :: 0.347387772086 + + Orbital energies State L Occupation Energy[a.u.] Energy[eV] + + 1 0 2.000 -0.861522 -23.443215 + + 1 1 4.000 -0.315021 -8.572154 + + + 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 + 1508 1428.000 1.056 + + Spin 2 + Re-scaling the density matrix to get the right number of electrons for spin 2 + # Electrons Trace(P) Scaling factor + 1508 1428.000 1.056 + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 13.8 0.02044595 -14866.5490615303 -1.49E+04 + 2 OT LS 0.86E-01 6.6 -15218.9055278766 + 3 OT CG 0.86E-01 12.6 0.00441606 -15217.3352169234 -3.51E+02 + 4 OT LS 0.35E+00 6.6 -15242.1744443398 + 5 OT CG 0.35E+00 12.6 0.00260170 -15295.0837129845 -7.77E+01 + 6 OT LS 0.23E+00 6.7 -15305.8775485453 + 7 OT CG 0.23E+00 12.6 0.00321556 -15309.6843607699 -1.46E+01 + 8 OT LS 0.41E+00 6.6 -15342.8022545680 + 9 OT CG 0.41E+00 12.6 0.00225971 -15351.8384876083 -4.22E+01 + 10 OT LS 0.30E+00 6.6 -15364.6665573317 + 11 OT CG 0.30E+00 12.6 0.00175763 -15367.0805284652 -1.52E+01 + 12 OT LS 0.28E+00 6.6 -15375.6241770779 + 13 OT CG 0.28E+00 12.7 0.00190524 -15375.6236220074 -8.54E+00 + 14 OT LS 0.42E+00 6.6 -15389.2203474043 + 15 OT CG 0.42E+00 12.5 0.00142332 -15390.9575931149 -1.53E+01 + 16 OT LS 0.46E+00 6.6 -15400.2577261562 + 17 OT CG 0.46E+00 12.5 0.00138891 -15400.3289757855 -9.37E+00 + 18 OT LS 0.42E+00 6.6 -15408.2959379604 + 19 OT CG 0.42E+00 12.6 0.00132542 -15408.2893409097 -7.96E+00 + 20 OT LS 0.36E+00 6.6 -15414.3834841306 + 21 OT CG 0.36E+00 12.5 0.00096184 -15414.5996372076 -6.31E+00 + 22 OT LS 0.52E+00 6.6 -15418.8604693968 + 23 OT CG 0.52E+00 12.5 0.00092626 -15419.3584385336 -4.76E+00 + 24 OT LS 0.53E+00 6.6 -15423.8899423433 + 25 OT CG 0.53E+00 12.6 0.00083872 -15423.8958040763 -4.54E+00 + 26 OT LS 0.44E+00 6.6 -15426.7874712039 + 27 OT CG 0.44E+00 12.6 0.00067533 -15426.9307808304 -3.03E+00 + 28 OT LS 0.61E+00 6.6 -15429.4499244916 + 29 OT CG 0.61E+00 12.6 0.00064677 -15429.6713675688 -2.74E+00 + 30 OT LS 0.44E+00 6.6 -15431.1711801646 + 31 OT CG 0.44E+00 12.6 0.00055939 -15431.4490479337 -1.78E+00 + 32 OT LS 0.53E+00 6.6 -15433.0221770033 + 33 OT CG 0.53E+00 12.6 0.00051029 -15433.0715932736 -1.62E+00 + 34 OT LS 0.55E+00 6.6 -15434.4653000886 + 35 OT CG 0.55E+00 12.6 0.00049925 -15434.4664883112 -1.39E+00 + 36 OT LS 0.50E+00 6.6 -15435.6885316047 + 37 OT CG 0.50E+00 12.6 0.00042951 -15435.6968287414 -1.23E+00 + 38 OT LS 0.52E+00 6.6 -15436.6420301142 + 39 OT CG 0.52E+00 12.5 0.00041298 -15436.6430988029 -9.46E-01 + 40 OT LS 0.53E+00 6.6 -15437.5252997261 + 41 OT CG 0.53E+00 12.6 0.00038230 -15437.5253970807 -8.82E-01 + 42 OT LS 0.50E+00 6.6 -15438.2345713752 + 43 OT CG 0.50E+00 12.5 0.00034667 -15438.2374638783 -7.12E-01 + 44 OT LS 0.56E+00 6.6 -15438.8935036039 + 45 OT CG 0.56E+00 12.6 0.00033414 -15438.9031491388 -6.66E-01 + 46 OT LS 0.52E+00 6.6 -15439.4724203532 + 47 OT CG 0.52E+00 12.5 0.00030609 -15439.4760499301 -5.73E-01 + 48 OT LS 0.55E+00 6.6 -15439.9809071905 + 49 OT CG 0.55E+00 12.5 0.00030035 -15439.9820721384 -5.06E-01 + 50 OT LS 0.54E+00 6.6 -15440.4597565146 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -3016.0000000000 0.0000000000 + Core density on regular grids: 3015.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000555310124 + Self energy of the core charge distribution: -28213.04831087432467 + Core Hamiltonian energy: 8016.23794044277838 + Hartree energy: 6857.89806832157774 + Exchange-correlation energy: -2105.41254754502006 + Dispersion energy: -1.66287915795580 + + DFT+U energy: 5.52796674523244 + + Total energy: -15440.45975651461049 + + outer SCF iter = 1 RMS gradient = 0.30E-03 energy = -15440.4597565146 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 22.5 0.00098328 -15440.4599264440 -4.78E-01 + 2 OT LS 0.83E-01 6.4 -15441.2431467011 + 3 OT CG 0.83E-01 12.6 0.00125409 -15441.2439701426 -7.84E-01 + 4 OT LS 0.48E-01 6.6 -15441.5973773472 + 5 OT CG 0.48E-01 12.6 0.00153388 -15441.9744672260 -7.30E-01 + 6 OT LS 0.34E-01 6.6 -15442.6374267436 + 7 OT CG 0.34E-01 12.6 0.00147620 -15442.7554194308 -7.81E-01 + 8 OT LS 0.34E-01 6.6 -15443.4910678107 + 9 OT CG 0.34E-01 12.5 0.00110438 -15443.4910827996 -7.36E-01 + 10 OT LS 0.46E-01 6.6 -15444.0072361570 + 11 OT CG 0.46E-01 12.5 0.00091652 -15444.0414309838 -5.50E-01 + 12 OT LS 0.45E-01 6.6 -15444.4157768213 + 13 OT CG 0.45E-01 12.6 0.00084802 -15444.4157920497 -3.74E-01 + 14 OT LS 0.48E-01 6.6 -15444.7530022145 + 15 OT CG 0.48E-01 12.5 0.00074144 -15444.7540747279 -3.38E-01 + 16 OT LS 0.46E-01 6.6 -15445.0053705850 + 17 OT CG 0.46E-01 12.5 0.00068894 -15445.0055069040 -2.51E-01 + 18 OT LS 0.54E-01 6.6 -15445.2528754160 + 19 OT CG 0.54E-01 12.6 0.00061869 -15445.2577997013 -2.52E-01 + 20 OT LS 0.51E-01 6.6 -15445.4501977018 + 21 OT CG 0.51E-01 12.5 0.00054143 -15445.4506528035 -1.93E-01 + 22 OT LS 0.49E-01 6.6 -15445.5905990106 + 23 OT CG 0.49E-01 12.6 0.00048273 -15445.5909307732 -1.40E-01 + 24 OT LS 0.62E-01 6.6 -15445.7264193682 + 25 OT CG 0.62E-01 12.5 0.00046883 -15445.7329055220 -1.42E-01 + 26 OT LS 0.61E-01 6.6 -15445.8641444814 + 27 OT CG 0.61E-01 12.6 0.00046786 -15445.8641882602 -1.31E-01 + 28 OT LS 0.61E-01 6.6 -15445.9947748882 + 29 OT CG 0.61E-01 12.6 0.00045625 -15445.9947755001 -1.31E-01 + 30 OT LS 0.65E-01 6.6 -15446.1263488867 + 31 OT CG 0.65E-01 12.6 0.00045984 -15446.1267821096 -1.32E-01 + 32 OT LS 0.63E-01 6.6 -15446.2563949755 + 33 OT CG 0.63E-01 12.6 0.00045214 -15446.2565855377 -1.30E-01 + 34 OT LS 0.65E-01 6.6 -15446.3861069272 + 35 OT CG 0.65E-01 12.6 0.00044968 -15446.3861793669 -1.30E-01 + 36 OT LS 0.64E-01 6.6 -15446.5113343995 + 37 OT CG 0.64E-01 12.6 0.00043614 -15446.5114338848 -1.25E-01 + 38 OT LS 0.64E-01 6.6 -15446.6304563858 + 39 OT CG 0.64E-01 12.6 0.00042794 -15446.6304537383 -1.19E-01 + 40 OT LS 0.63E-01 6.5 -15446.7430571722 + 41 OT CG 0.63E-01 12.6 0.00041000 -15446.7431128683 -1.13E-01 + 42 OT LS 0.67E-01 6.6 -15446.8524779918 + 43 OT CG 0.67E-01 12.6 0.00040576 -15446.8527754276 -1.10E-01 + 44 OT LS 0.62E-01 6.6 -15446.9524738256 + 45 OT CG 0.62E-01 12.6 0.00038443 -15446.9530491715 -1.00E-01 + 46 OT LS 0.68E-01 6.6 -15447.0502363663 + 47 OT CG 0.68E-01 12.6 0.00038327 -15447.0507391325 -9.77E-02 + 48 OT LS 0.62E-01 6.6 -15447.1389882331 + 49 OT CG 0.62E-01 12.5 0.00035598 -15447.1398006147 -8.91E-02 + 50 OT LS 0.67E-01 6.6 -15447.2220138667 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -3016.0000000000 0.0000000000 + Core density on regular grids: 3015.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000555310124 + Self energy of the core charge distribution: -28213.04831087432467 + Core Hamiltonian energy: 8014.22281243557791 + Hartree energy: 6860.19471898963639 + Exchange-correlation energy: -2108.84296902619462 + Dispersion energy: -1.66287915795580 + + DFT+U energy: 1.91460821350667 + + Total energy: -15447.22201386665074 + + outer SCF iter = 2 RMS gradient = 0.36E-03 energy = -15447.2220138667 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 22.4 0.00035481 -15447.2223334411 -8.25E-02 + 2 OT LS 0.48E-01 6.3 -15447.2549196792 + 3 OT CG 0.48E-01 12.3 0.00036147 -15447.2813998287 -5.91E-02 + 4 OT LS 0.11E+00 6.5 -15447.3780618255 + 5 OT CG 0.11E+00 12.5 0.00062860 -15447.4256894614 -1.44E-01 + 6 OT LS 0.43E-01 6.6 -15447.1623422346 + 7 OT CG 0.43E-01 12.6 0.00049769 -15447.5947810162 -1.69E-01 + 8 OT LS 0.49E-01 6.6 -15447.7132255480 + 9 OT CG 0.49E-01 12.6 0.00041001 -15447.7148588056 -1.20E-01 + 10 OT LS 0.43E-01 6.6 -15447.7847207505 + 11 OT CG 0.43E-01 12.6 0.00031278 -15447.7860655926 -7.12E-02 + 12 OT LS 0.52E-01 6.6 -15447.8342908913 + 13 OT CG 0.52E-01 12.6 0.00028695 -15447.8355615246 -4.95E-02 + 14 OT LS 0.55E-01 6.6 -15447.8797528650 + 15 OT CG 0.55E-01 12.6 0.00029107 -15447.8799149499 -4.44E-02 + 16 OT LS 0.60E-01 6.6 -15447.9293055922 + 17 OT CG 0.60E-01 12.5 0.00028340 -15447.9295983482 -4.97E-02 + 18 OT LS 0.60E-01 6.6 -15447.9761831748 + 19 OT CG 0.60E-01 12.6 0.00027109 -15447.9761884072 -4.66E-02 + 20 OT LS 0.56E-01 6.6 -15448.0158659303 + 21 OT CG 0.56E-01 12.5 0.00023334 -15448.0160703117 -3.99E-02 + 22 OT LS 0.53E-01 6.6 -15448.0443213164 + 23 OT CG 0.53E-01 12.6 0.00021718 -15448.0443809279 -2.83E-02 + 24 OT LS 0.56E-01 6.6 -15448.0702133137 + 25 OT CG 0.56E-01 12.5 0.00020603 -15448.0702827917 -2.59E-02 + 26 OT LS 0.61E-01 6.6 -15448.0955226735 + 27 OT CG 0.61E-01 12.6 0.00019719 -15448.0956945323 -2.54E-02 + 28 OT LS 0.71E-01 6.6 -15448.1220994147 + 29 OT CG 0.71E-01 12.5 0.00019385 -15448.1225659762 -2.69E-02 + 30 OT LS 0.68E-01 6.6 -15448.1474557548 + 31 OT CG 0.68E-01 12.6 0.00018240 -15448.1475046765 -2.49E-02 + 32 OT LS 0.71E-01 6.6 -15448.1704690338 + 33 OT CG 0.71E-01 12.6 0.00017279 -15448.1704904245 -2.30E-02 + 34 OT LS 0.68E-01 6.6 -15448.1901813169 + 35 OT CG 0.68E-01 12.6 0.00015816 -15448.1902335620 -1.97E-02 + 36 OT LS 0.69E-01 6.7 -15448.2070109146 + 37 OT CG 0.69E-01 12.5 0.00015279 -15448.2070104596 -1.68E-02 + 38 OT LS 0.67E-01 6.6 -15448.2222010953 + 39 OT CG 0.67E-01 12.5 0.00013932 -15448.2222218544 -1.52E-02 + 40 OT LS 0.67E-01 6.6 -15448.2349354282 + 41 OT CG 0.67E-01 12.5 0.00012985 -15448.2349350274 -1.27E-02 + 42 OT LS 0.67E-01 6.6 -15448.2459175100 + 43 OT CG 0.67E-01 12.6 0.00011856 -15448.2459186048 -1.10E-02 + 44 OT LS 0.66E-01 6.6 -15448.2549623163 + 45 OT CG 0.66E-01 12.6 0.00010430 -15448.2549648064 -9.05E-03 + 46 OT LS 0.64E-01 6.6 -15448.2617876307 + 47 OT CG 0.64E-01 12.5 0.00009345 -15448.2617930212 -6.83E-03 + 48 OT LS 0.71E-01 6.6 -15448.2678220808 + 49 OT CG 0.71E-01 12.5 0.00008968 -15448.2678795327 -6.09E-03 + 50 OT LS 0.64E-01 6.6 -15448.2728170485 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -3016.0000000000 0.0000000000 + Core density on regular grids: 3015.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000555310124 + Self energy of the core charge distribution: -28213.04831087432467 + Core Hamiltonian energy: 8013.52095074936369 + Hartree energy: 6861.35581103652839 + Exchange-correlation energy: -2109.47398849654201 + Dispersion energy: -1.66287915795580 + + DFT+U energy: 1.03559414130082 + + Total energy: -15448.27281704852794 + + outer SCF iter = 3 RMS gradient = 0.90E-04 energy = -15448.2728170485 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 22.3 0.00007074 -15448.2728894399 -5.01E-03 + 2 OT LS 0.53E-01 6.3 -15448.2748673278 + 3 OT CG 0.53E-01 12.3 0.00006404 -15448.2755130856 -2.62E-03 + 4 OT LS 0.16E+00 6.3 -15448.2791012147 + 5 OT CG 0.16E+00 12.3 0.00007448 -15448.2820049648 -6.49E-03 + 6 OT LS 0.63E-01 6.4 -15448.2769625351 + 7 OT CG 0.63E-01 12.4 0.00006091 -15448.2854165124 -3.41E-03 + 8 OT LS 0.63E-01 6.3 -15448.2877122948 + 9 OT CG 0.63E-01 12.3 0.00004363 -15448.2877123478 -2.30E-03 + 10 OT LS 0.61E-01 6.4 -15448.2888545452 + 11 OT CG 0.61E-01 12.3 0.00003110 -15448.2888555506 -1.14E-03 + 12 OT LS 0.52E-01 6.3 -15448.2893348059 + 13 OT CG 0.52E-01 12.4 0.00002072 -15448.2893499553 -4.94E-04 + 14 OT LS 0.63E-01 6.4 -15448.2896061163 + 15 OT CG 0.63E-01 12.3 0.00001577 -15448.2896134544 -2.63E-04 + 16 OT LS 0.67E-01 6.3 -15448.2897758713 + 17 OT CG 0.67E-01 12.3 0.00001347 -15448.2897765557 -1.63E-04 + 18 OT LS 0.71E-01 6.3 -15448.2899019786 + 19 OT CG 0.71E-01 12.4 0.00001134 -15448.2899023337 -1.26E-04 + 20 OT LS 0.72E-01 6.4 -15448.2899925233 + 21 OT CG 0.72E-01 12.3 0.00000979 -15448.2899925382 -9.02E-05 + 22 OT LS 0.65E-01 6.4 -15448.2900528224 + 23 OT CG 0.65E-01 12.4 0.00000812 -15448.2900534762 -6.09E-05 + 24 OT LS 0.61E-01 6.4 -15448.2900925191 + 25 OT CG 0.61E-01 12.4 0.00000601 -15448.2900927019 -3.92E-05 + 26 OT LS 0.64E-01 6.4 -15448.2901154023 + 27 OT CG 0.64E-01 12.4 0.00000468 -15448.2901154682 -2.28E-05 + 28 OT LS 0.72E-01 6.4 -15448.2901306800 + 29 OT CG 0.72E-01 12.4 0.00000407 -15448.2901308442 -1.54E-05 + 30 OT LS 0.74E-01 6.5 -15448.2901428149 + 31 OT CG 0.74E-01 12.5 0.00000355 -15448.2901428251 -1.20E-05 + 32 OT LS 0.74E-01 6.5 -15448.2901520158 + 33 OT CG 0.74E-01 12.4 0.00000305 -15448.2901520165 -9.19E-06 + 34 OT LS 0.65E-01 6.4 -15448.2901578544 + 35 OT CG 0.65E-01 12.4 0.00000245 -15448.2901579680 -5.95E-06 + 36 OT LS 0.63E-01 6.5 -15448.2901617021 + 37 OT CG 0.63E-01 12.4 0.00000201 -15448.2901617054 -3.74E-06 + 38 OT LS 0.73E-01 6.5 -15448.2901645545 + 39 OT CG 0.73E-01 12.4 0.00000182 -15448.2901646025 -2.90E-06 + 40 OT LS 0.70E-01 6.5 -15448.2901668922 + 41 OT CG 0.70E-01 12.4 0.00000158 -15448.2901668950 -2.29E-06 + 42 OT LS 0.61E-01 6.4 -15448.2901683755 + 43 OT CG 0.61E-01 12.4 0.00000118 -15448.2901684076 -1.51E-06 + 44 OT LS 0.71E-01 6.5 -15448.2901693621 + 45 OT CG 0.71E-01 12.4 0.00000101 -15448.2901693784 -9.71E-07 + 46 OT LS 0.71E-01 6.5 -15448.2901700867 + 47 OT CG 0.71E-01 12.4 0.00000086 -15448.2901700868 -7.08E-07 + 48 OT LS 0.66E-01 6.4 -15448.2901705648 + 49 OT CG 0.66E-01 12.4 0.00000068 -15448.2901705675 -4.81E-07 + 50 OT LS 0.69E-01 6.4 -15448.2901708769 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -3016.0000000682 -0.0000000682 + Core density on regular grids: 3015.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000683 + Total charge density g-space grids: -0.0000000683 + + Overlap energy of the core charge distribution: 0.00000555310124 + Self energy of the core charge distribution: -28213.04831087432467 + Core Hamiltonian energy: 8013.75202248365167 + Hartree energy: 6861.16520590158143 + Exchange-correlation energy: -2109.52116898542045 + Dispersion energy: -1.66287915795580 + + DFT+U energy: 1.02495420251335 + + Total energy: -15448.29017087685133 + + outer SCF iter = 4 RMS gradient = 0.68E-06 energy = -15448.2901708769 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 21.9 0.00000058 -15448.2901708773 -3.10E-07 + 2 OT LS 0.40E-01 6.3 -15448.2901708767 + 3 OT CG 0.40E-01 12.2 0.00000040 -15448.2901710117 -1.34E-07 + 4 OT LS 0.79E-01 6.3 -15448.2901711057 + 5 OT CG 0.79E-01 12.2 0.00000038 -15448.2901711363 -1.25E-07 + 6 OT LS 0.75E-01 6.3 -15448.2901712402 + 7 OT CG 0.75E-01 12.2 0.00000034 -15448.2901712405 -1.04E-07 + 8 OT LS 0.70E-01 6.4 -15448.2901713194 + 9 OT CG 0.70E-01 12.2 0.00000030 -15448.2901713198 -7.92E-08 + + *** SCF run converged in 9 steps *** + + + Electronic density on regular grids: -3016.0000000000 0.0000000000 + Core density on regular grids: 3015.9999999999 -0.0000000001 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000555310124 + Self energy of the core charge distribution: -28213.04831087432467 + Core Hamiltonian energy: 8013.75028776510771 + Hartree energy: 6861.16661253320490 + Exchange-correlation energy: -2109.52083937991074 + Dispersion energy: -1.66287915795580 + + DFT+U energy: 1.02495224102696 + + Total energy: -15448.29017131975161 + + outer SCF iter = 5 RMS gradient = 0.30E-06 energy = -15448.2901713198 + outer SCF loop converged in 5 iterations or 209 steps + + + Integrated absolute spin density : 219.7957240646 + Ideal and single determinant S**2 : 0.000000 116.514384 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 Co 1 9.424021 6.689799 0.886181 2.734222 + 2 Co 1 9.418438 6.661773 0.919789 2.756665 + 3 Co 1 9.430227 6.700432 0.869341 2.729795 + 4 Co 1 9.427276 6.673608 0.899115 2.753668 + 5 Co 1 9.426049 6.673918 0.900034 2.752131 + 6 Co 1 9.422985 6.666177 0.910838 2.756809 + 7 Co 1 9.439559 6.730234 0.830206 2.709325 + 8 Co 1 9.433971 6.691760 0.874269 2.742211 + 9 Co 1 9.436430 6.698357 0.865213 2.738073 + 10 Co 1 9.432222 6.708353 0.859425 2.723869 + 11 Co 1 9.426010 6.701318 0.872673 2.724692 + 12 Co 1 9.426244 6.696357 0.877399 2.729887 + 13 Co 1 9.441187 6.718423 0.840390 2.722764 + 14 Co 1 9.424084 6.688564 0.887351 2.735520 + 15 Co 1 9.428893 6.698645 0.872462 2.730248 + 16 Co 1 9.430875 6.672055 0.897071 2.758820 + 17 Co 1 9.435419 6.703501 0.861081 2.731918 + 18 Co 1 9.426098 6.702709 0.871193 2.723389 + 19 Co 1 9.432403 6.679274 0.888323 2.753129 + 20 Co 1 9.443945 6.724166 0.831889 2.719779 + 21 Co 1 9.437325 6.709381 0.853294 2.727943 + 22 Co 1 9.438180 6.704903 0.856916 2.733277 + 23 Co 1 9.428507 6.694221 0.877271 2.734286 + 24 Co 1 9.406250 6.656226 0.937525 2.750024 + 25 Co 1 9.421332 6.679062 0.899605 2.742270 + 26 Co 1 9.400036 6.640199 0.959765 2.759837 + 27 Co 1 9.389628 6.629603 0.980769 2.760024 + 28 Co 1 9.408718 6.667141 0.924141 2.741577 + 29 Co 1 9.398661 6.665836 0.935503 2.732826 + 30 Co 1 9.402288 6.663674 0.934038 2.738615 + 31 Co 1 9.406980 6.641410 0.951610 2.765569 + 32 Co 1 9.399049 6.651036 0.949915 2.748013 + 33 Co 1 9.400054 6.649545 0.950401 2.750508 + 34 Co 1 9.404107 6.631315 0.964578 2.772792 + 35 Co 1 9.408270 6.673962 0.917768 2.734308 + 36 Co 1 9.387790 6.645010 0.967200 2.742781 + 37 Co 1 9.400648 6.647143 0.952209 2.753504 + 38 Co 1 9.407156 6.652088 0.940756 2.755069 + 39 Co 1 9.395408 6.659281 0.945312 2.736127 + 40 Co 1 9.396870 6.638482 0.964647 2.758388 + 41 Co 2 6.702366 9.440192 0.857443 -2.737826 + 42 Co 2 6.647005 9.404282 0.948714 -2.757277 + 43 Co 2 6.681376 9.413992 0.904632 -2.732616 + 44 Co 2 6.644430 9.407541 0.948029 -2.763112 + 45 Co 2 6.729161 9.441111 0.829728 -2.711949 + 46 Co 2 6.709244 9.422411 0.868345 -2.713167 + 47 Co 2 6.715046 9.438381 0.846573 -2.723335 + 48 Co 2 6.696422 9.432039 0.871540 -2.735617 + 49 Co 2 6.696104 9.427240 0.876656 -2.731136 + 50 Co 2 6.695648 9.428927 0.875425 -2.733279 + 51 Co 2 6.707663 9.430422 0.861914 -2.722759 + 52 Co 2 6.647016 9.406555 0.946429 -2.759539 + 53 Co 2 6.707148 9.433397 0.859456 -2.726249 + 54 Co 2 6.650300 9.397946 0.951754 -2.747646 + 55 Co 2 6.670404 9.397473 0.932123 -2.727068 + 56 Co 2 6.659986 9.404257 0.935757 -2.744271 + 57 Co 2 6.657669 9.404347 0.937984 -2.746679 + 58 Co 2 6.706766 9.433210 0.860023 -2.726444 + 59 Co 2 6.690115 9.428597 0.881289 -2.738482 + 60 Co 2 6.696440 9.432981 0.870580 -2.736541 + 61 Co 2 6.693998 9.433316 0.872687 -2.739318 + 62 Co 2 6.695660 9.439140 0.865200 -2.743480 + 63 Co 2 6.702715 9.438344 0.858940 -2.735629 + 64 Co 2 6.701358 9.431841 0.866801 -2.730484 + 65 Co 2 6.630088 9.394277 0.975635 -2.764189 + 66 Co 2 6.678536 9.415422 0.906042 -2.736886 + 67 Co 2 6.711105 9.439996 0.848899 -2.728891 + 68 Co 2 6.699188 9.430595 0.870217 -2.731407 + 69 Co 2 6.704256 9.427934 0.867809 -2.723678 + 70 Co 2 6.679553 9.424360 0.896087 -2.744808 + 71 Co 2 6.686847 9.434299 0.878854 -2.747452 + 72 Co 2 6.677555 9.405687 0.916758 -2.728131 + 73 Co 2 6.706619 9.430387 0.862994 -2.723768 + 74 Co 2 6.673660 9.406635 0.919705 -2.732975 + 75 Co 2 6.689201 9.428824 0.881976 -2.739623 + 76 Co 2 6.660555 9.405067 0.934377 -2.744512 + 77 Co 2 6.635840 9.397540 0.966620 -2.761700 + 78 Co 2 6.701558 9.438978 0.859465 -2.737420 + 79 Co 2 6.654821 9.392563 0.952616 -2.737742 + 80 Co 2 6.626285 9.388869 0.984846 -2.762584 + 81 H 3 0.435095 0.435095 0.129810 -0.000000 + 82 H 3 0.421937 0.422053 0.156010 -0.000116 + 83 H 3 0.416694 0.416694 0.166612 -0.000000 + 84 H 3 0.420584 0.420536 0.158880 0.000048 + 85 H 3 0.431894 0.431894 0.136212 -0.000000 + 86 H 3 0.450377 0.450377 0.099246 0.000000 + 87 H 3 0.452082 0.452082 0.095836 -0.000000 + 88 H 3 0.436686 0.436677 0.126637 0.000009 + 89 H 3 0.430659 0.430632 0.138709 0.000027 + 90 H 3 0.418046 0.418046 0.163909 -0.000000 + 91 H 3 0.436108 0.436108 0.127783 0.000000 + 92 H 3 0.408928 0.408949 0.182123 -0.000020 + 93 H 3 0.428573 0.428574 0.142854 -0.000001 + 94 H 3 0.416019 0.416019 0.167963 -0.000000 + 95 H 3 0.418866 0.418865 0.162269 0.000001 + 96 H 3 0.444084 0.444079 0.111836 0.000005 + 97 H 3 0.420710 0.420674 0.158616 0.000035 + 98 H 3 0.429518 0.429518 0.140964 -0.000000 + 99 H 3 0.443696 0.443973 0.112331 -0.000277 + 100 H 3 0.427694 0.427694 0.144613 0.000000 + 101 H 3 0.437480 0.437480 0.125039 -0.000000 + 102 H 3 0.433332 0.433332 0.133335 0.000000 + 103 H 3 0.422951 0.422951 0.154098 -0.000000 + 104 H 3 0.414862 0.414862 0.170277 -0.000000 + 105 H 3 0.437771 0.437771 0.124458 -0.000000 + 106 H 3 0.400189 0.400191 0.199620 -0.000001 + 107 H 3 0.438826 0.438826 0.122349 -0.000000 + 108 H 3 0.417427 0.417427 0.165145 -0.000000 + 109 H 3 0.429453 0.429545 0.141002 -0.000092 + 110 H 3 0.431849 0.432254 0.135897 -0.000405 + 111 H 3 0.426577 0.426577 0.146846 -0.000000 + 112 H 3 0.414644 0.414645 0.170711 -0.000000 + 113 H 3 0.436455 0.436456 0.127089 -0.000000 + 114 H 3 0.431119 0.431119 0.137762 -0.000000 + 115 H 3 0.419259 0.419259 0.161483 -0.000000 + 116 H 3 0.416952 0.416821 0.166227 0.000130 + 117 H 3 0.422093 0.422093 0.155813 -0.000000 + 118 H 3 0.432945 0.432945 0.134110 -0.000000 + 119 H 3 0.428399 0.428399 0.143201 -0.000000 + 120 H 3 0.427818 0.421353 0.150830 0.006465 + 121 H 3 0.431844 0.431844 0.136311 -0.000000 + 122 H 3 0.427360 0.427311 0.145329 0.000049 + 123 H 3 0.432191 0.432182 0.135627 0.000009 + 124 H 3 0.441625 0.441625 0.116750 -0.000000 + 125 H 3 0.445971 0.445971 0.108058 -0.000000 + 126 H 3 0.429144 0.429144 0.141712 -0.000000 + 127 H 3 0.417511 0.417511 0.164978 -0.000000 + 128 H 3 0.444913 0.444065 0.111022 0.000848 + 129 H 3 0.435401 0.435401 0.129199 -0.000000 + 130 H 3 0.427602 0.427602 0.144797 -0.000000 + 131 H 3 0.431498 0.431498 0.137003 -0.000000 + 132 H 3 0.420967 0.420965 0.158068 0.000002 + 133 H 3 0.412670 0.412692 0.174638 -0.000022 + 134 H 3 0.429822 0.429821 0.140357 0.000001 + 135 H 3 0.420355 0.420319 0.159326 0.000036 + 136 H 3 0.437365 0.440053 0.122582 -0.002688 + 137 H 3 0.424750 0.424750 0.150499 -0.000000 + 138 H 3 0.409259 0.409259 0.181481 -0.000000 + 139 H 3 0.428430 0.427696 0.143874 0.000735 + 140 H 3 0.423389 0.423389 0.153222 0.000000 + 141 H 3 0.432074 0.431597 0.136329 0.000478 + 142 H 3 0.436006 0.436005 0.127989 0.000001 + 143 H 3 0.437704 0.437704 0.124592 0.000000 + 144 H 3 0.425590 0.425590 0.148820 -0.000000 + 145 H 3 0.432688 0.432688 0.134624 -0.000000 + 146 H 3 0.420716 0.420350 0.158933 0.000366 + 147 H 3 0.427707 0.427707 0.144586 -0.000000 + 148 H 3 0.422627 0.421416 0.155957 0.001210 + 149 H 3 0.436342 0.436342 0.127316 0.000000 + 150 H 3 0.426932 0.426932 0.146136 -0.000000 + 151 H 3 0.418095 0.418095 0.163810 0.000000 + 152 H 3 0.426985 0.426985 0.146029 0.000000 + 153 H 3 0.420208 0.422114 0.157678 -0.001906 + 154 H 3 0.429673 0.429649 0.140678 0.000024 + 155 H 3 0.419571 0.419571 0.160858 -0.000000 + 156 H 3 0.428593 0.428595 0.142811 -0.000002 + 157 H 3 0.421204 0.421204 0.157592 -0.000000 + 158 H 3 0.439385 0.439385 0.121229 -0.000000 + 159 H 3 0.413905 0.413905 0.172190 -0.000000 + 160 H 3 0.426467 0.426467 0.147067 -0.000000 + 161 H 3 0.435525 0.435525 0.128950 -0.000000 + 162 H 3 0.421723 0.421723 0.156555 -0.000000 + 163 H 3 0.434804 0.434804 0.130391 0.000000 + 164 H 3 0.432157 0.432157 0.135686 -0.000000 + 165 H 3 0.441923 0.441924 0.116153 -0.000001 + 166 H 3 0.426228 0.426228 0.147543 -0.000000 + 167 H 3 0.437283 0.437283 0.125434 0.000001 + 168 H 3 0.422259 0.422319 0.155422 -0.000060 + 169 H 3 0.426086 0.426760 0.147155 -0.000674 + 170 H 3 0.427425 0.427425 0.145151 -0.000000 + 171 H 3 0.425170 0.425170 0.149660 -0.000000 + 172 H 3 0.433530 0.433530 0.132940 0.000000 + 173 H 3 0.439335 0.439369 0.121296 -0.000033 + 174 H 3 0.428575 0.428575 0.142850 -0.000000 + 175 H 3 0.415071 0.413993 0.170936 0.001078 + 176 H 3 0.449345 0.449340 0.101315 0.000004 + 177 H 3 0.421833 0.421843 0.156323 -0.000010 + 178 H 3 0.419820 0.419856 0.160324 -0.000036 + 179 H 3 0.409340 0.409339 0.181321 0.000001 + 180 H 3 0.442963 0.442963 0.114075 0.000000 + 181 H 3 0.417288 0.417288 0.165425 -0.000000 + 182 H 3 0.412563 0.412568 0.174869 -0.000004 + 183 H 3 0.423161 0.423011 0.153828 0.000150 + 184 H 3 0.433747 0.431394 0.134860 0.002353 + 185 H 3 0.433080 0.433079 0.133841 0.000000 + 186 H 3 0.425349 0.425349 0.149303 0.000000 + 187 H 3 0.415757 0.415757 0.168486 0.000000 + 188 H 3 0.436779 0.436779 0.126443 0.000000 + 189 H 3 0.429600 0.429601 0.140799 -0.000002 + 190 H 3 0.427580 0.427580 0.144839 -0.000000 + 191 H 3 0.433541 0.433384 0.133075 0.000157 + 192 H 3 0.436781 0.436898 0.126320 -0.000117 + 193 H 3 0.427435 0.427434 0.145131 0.000001 + 194 H 3 0.420429 0.420433 0.159137 -0.000004 + 195 H 3 0.438291 0.438291 0.123418 -0.000000 + 196 H 3 0.429570 0.429468 0.140962 0.000101 + 197 H 3 0.429450 0.428179 0.142371 0.001271 + 198 H 3 0.416160 0.416157 0.167683 0.000003 + 199 H 3 0.417566 0.417503 0.164931 0.000063 + 200 H 3 0.414194 0.414396 0.171410 -0.000202 + 201 H 3 0.425394 0.425394 0.149212 -0.000000 + 202 H 3 0.405328 0.405328 0.189344 0.000000 + 203 H 3 0.404532 0.404532 0.190936 -0.000000 + 204 H 3 0.437995 0.438083 0.123923 -0.000088 + 205 H 3 0.423357 0.423357 0.153285 -0.000000 + 206 H 3 0.424596 0.424596 0.150808 -0.000000 + 207 H 3 0.427842 0.427872 0.144286 -0.000030 + 208 H 3 0.428220 0.428220 0.143560 -0.000000 + 209 H 3 0.425363 0.425496 0.149141 -0.000133 + 210 H 3 0.418781 0.411997 0.169222 0.006784 + 211 H 3 0.432162 0.432162 0.135676 -0.000000 + 212 H 3 0.416469 0.416469 0.167062 -0.000000 + 213 H 3 0.422622 0.422622 0.154756 -0.000000 + 214 H 3 0.427973 0.427973 0.144054 -0.000000 + 215 H 3 0.433339 0.433339 0.133322 -0.000000 + 216 H 3 0.439864 0.439864 0.120271 0.000000 + 217 H 3 0.436495 0.436496 0.127009 -0.000000 + 218 H 3 0.429031 0.429031 0.141938 -0.000000 + 219 H 3 0.424167 0.424167 0.151666 -0.000000 + 220 H 3 0.439613 0.439613 0.120773 -0.000000 + 221 H 3 0.423288 0.416623 0.160089 0.006665 + 222 H 3 0.433921 0.433922 0.132157 -0.000000 + 223 H 3 0.435741 0.435747 0.128512 -0.000007 + 224 H 3 0.441168 0.442443 0.116389 -0.001275 + 225 H 3 0.433511 0.433511 0.132977 0.000000 + 226 H 3 0.403020 0.403020 0.193960 0.000000 + 227 H 3 0.416743 0.416743 0.166515 -0.000000 + 228 H 3 0.408771 0.408771 0.182457 0.000000 + 229 H 3 0.437116 0.435643 0.127241 0.001474 + 230 H 3 0.427568 0.427575 0.144856 -0.000007 + 231 H 3 0.444528 0.444528 0.110944 0.000001 + 232 H 3 0.439666 0.433366 0.126968 0.006300 + 233 H 3 0.413342 0.413343 0.173315 -0.000000 + 234 H 3 0.426798 0.426385 0.146817 0.000413 + 235 H 3 0.428601 0.427233 0.144166 0.001368 + 236 H 3 0.433000 0.433000 0.134000 0.000000 + 237 H 3 0.427319 0.427303 0.145378 0.000016 + 238 H 3 0.429557 0.429557 0.140885 -0.000000 + 239 H 3 0.421018 0.421020 0.157962 -0.000003 + 240 H 3 0.404656 0.404656 0.190688 -0.000000 + 241 H 3 0.421920 0.421920 0.156161 -0.000000 + 242 H 3 0.425542 0.425542 0.148916 -0.000000 + 243 H 3 0.435862 0.435862 0.128276 -0.000000 + 244 H 3 0.425369 0.425369 0.149262 -0.000000 + 245 H 3 0.427984 0.427984 0.144031 0.000000 + 246 H 3 0.432935 0.432935 0.134130 0.000000 + 247 H 3 0.428754 0.428792 0.142455 -0.000038 + 248 H 3 0.425549 0.425551 0.148900 -0.000003 + 249 H 3 0.418631 0.418631 0.162739 -0.000000 + 250 H 3 0.417557 0.417557 0.164887 0.000000 + 251 H 3 0.445115 0.445115 0.109770 0.000000 + 252 H 3 0.425697 0.425697 0.148605 -0.000000 + 253 H 3 0.426668 0.426252 0.147080 0.000416 + 254 H 3 0.406790 0.406790 0.186420 -0.000000 + 255 H 3 0.425341 0.425340 0.149319 0.000000 + 256 H 3 0.425474 0.425475 0.149051 -0.000000 + 257 H 3 0.432394 0.432394 0.135212 -0.000000 + 258 H 3 0.440111 0.440111 0.119777 0.000000 + 259 H 3 0.436545 0.436545 0.126909 0.000000 + 260 H 3 0.412259 0.412259 0.175482 -0.000000 + 261 H 3 0.418248 0.418248 0.163504 0.000000 + 262 H 3 0.424477 0.424498 0.151025 -0.000020 + 263 H 3 0.418539 0.418525 0.162936 0.000015 + 264 H 3 0.424074 0.424073 0.151853 0.000001 + 265 H 3 0.436547 0.436585 0.126868 -0.000037 + 266 H 3 0.406197 0.404116 0.189687 0.002082 + 267 H 3 0.443072 0.443090 0.113838 -0.000019 + 268 H 3 0.421711 0.421712 0.156577 -0.000001 + 269 H 3 0.440375 0.440063 0.119561 0.000312 + 270 H 3 0.417763 0.417763 0.164474 -0.000000 + 271 H 3 0.396895 0.396895 0.206210 -0.000000 + 272 H 3 0.436477 0.436477 0.127047 0.000000 + 273 H 3 0.431947 0.432747 0.135306 -0.000800 + 274 H 3 0.427721 0.426816 0.145463 0.000904 + 275 H 3 0.418774 0.419343 0.161883 -0.000569 + 276 H 3 0.416184 0.416201 0.167616 -0.000017 + 277 H 3 0.422191 0.422173 0.155635 0.000018 + 278 H 3 0.443552 0.443917 0.112531 -0.000366 + 279 H 3 0.424821 0.424821 0.150357 -0.000000 + 280 H 3 0.429182 0.429182 0.141636 -0.000000 + 281 H 3 0.417821 0.417998 0.164181 -0.000177 + 282 H 3 0.445269 0.445265 0.109466 0.000004 + 283 H 3 0.438282 0.438282 0.123435 -0.000000 + 284 H 3 0.420274 0.420274 0.159452 -0.000000 + 285 H 3 0.428749 0.428748 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-0.02122611 0.00816916 + 601 4 O -0.05045983 0.00361275 -0.00928701 + SUM OF ATOMIC FORCES 0.00002296 -0.00014562 -0.00594800 0.00594983 + + STRESS TENSOR [GPa] + + X Y Z + X -0.07775618 -0.27243818 0.26620594 + Y -0.27243818 -0.07535955 0.39585887 + Z 0.26620594 0.39585887 -0.10445846 + + 1/3 Trace(stress tensor): -8.58580628E-02 + + Det(stress tensor) : -3.27528574E-02 + + + EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR + + -0.71393750 0.14950191 0.30686140 + + 0.51359568 -0.85617722 -0.05639184 + 0.59959359 0.31111283 0.73735767 + -0.61376461 -0.41251590 0.67314458 + + ============================================================================== + Stress Tensor Components (GPW/GAPW) + 1/3 Trace Determinant + Kinetic Energy Stress 2.82649439 19.79974433 + Basis Overlap Stress 1.05694078 1.03739519 + ES + XC Stress -11409.80765880 **************** + vdW correction (ff) Stress -0.01588633 -0.00000362 + Local Pseudopotential/Core Stress -0.84958985 -0.58344546 + Nonlocal Pseudopotential Stress 1.61838579 3.97072557 + Exact Exchange Stress -0.00000000 -0.00000000 + Sum of Parts Stress -11405.17131403 **************** + Total Stress -0.11051559 -0.06985163 + ============================================================================== + + ------------------------------------------------------------------------------- + - - + - DBCSR STATISTICS - + - - + ------------------------------------------------------------------------------- + COUNTER TOTAL BLAS SMM ACC + flops 4 x 4 x 528 337920 0.0% 100.0% 0.0% + flops 4 x 4 x 536 514560 0.0% 100.0% 0.0% + flops 4 x 4 x 549 527040 0.0% 100.0% 0.0% + flops 5 x 4 x 4 940800 0.0% 100.0% 0.0% + flops 26 x 4 x 4 1331200 0.0% 100.0% 0.0% + flops 13 x 4 x 4 1888640 0.0% 100.0% 0.0% + flops 32 x 4 x 528 62177280 0.0% 100.0% 0.0% + flops 4 x 32 x 528 64880640 0.0% 100.0% 0.0% + flops 32 x 4 x 536 94679040 0.0% 100.0% 0.0% + flops 32 x 4 x 549 96975360 0.0% 100.0% 0.0% + flops 4 x 32 x 536 98795520 0.0% 100.0% 0.0% + 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0.0% + flops 256 x 128 x 528 3950971453440 0.0% 100.0% 0.0% + flops 5 x 32 x 13 4942105272000 0.0% 100.0% 0.0% + flops 13 x 32 x 5 4942105272000 0.0% 100.0% 0.0% + flops 256 x 128 x 536 6016251985920 0.0% 100.0% 0.0% + flops 256 x 128 x 549 6162168545280 0.0% 100.0% 0.0% + flops 26 x 32 x 13 8060988499200 0.0% 100.0% 0.0% + flops 13 x 32 x 26 8060988499200 0.0% 100.0% 0.0% + flops 13 x 32 x 13 8392802558400 0.0% 100.0% 0.0% + flops 26 x 32 x 26 8784322560000 0.0% 100.0% 0.0% + flops 256 x 128 x 128 10317694238720 0.0% 100.0% 0.0% + flops 1082 x 128 x 128 18610245992448 0.0% 100.0% 0.0% + flops 1085 x 128 x 128 18661845565440 0.0% 100.0% 0.0% + flops inhomo. stacks 20073824058624 100.0% 0.0% 0.0% + flops total 187.586755E+12 10.7% 89.3% 0.0% + flops max/rank 2.696101E+12 10.6% 89.4% 0.0% + matmuls inhomo. stacks 409344 100.0% 0.0% 0.0% + matmuls total 7744140192 0.0% 100.0% 0.0% + number of processed stacks 17754200 2.1% 97.9% 0.0% + average stack size 1.1 445.3 0.0 + marketing flops 257.720536E+12 + ------------------------------------------------------------------------------- + # multiplications 5884 + max memory usage/rank 715.153408E+06 + # max total images/rank 2 + # max 3D layers 1 + # MPI messages exchanged 8896608 + MPI messages size (bytes): + total size 6.586953E+12 + min size 0.000000E+00 + max size 4.808720E+06 + average size 740.389250E+03 + MPI breakdown and total messages size (bytes): + size <= 128 21720 0 + 128 < size <= 8192 0 0 + 8192 < size <= 32768 600 19257600 + 32768 < size <= 131072 2512080 317368371840 + 131072 < size <= 4194304 6187968 5452706041640 + 4194304 < size <= 16777216 174240 818211699360 + 16777216 < size 0 0 + ------------------------------------------------------------------------------- + + *** WARNING in dbcsr_mm.F:295 :: Using a non-square number of MPI ranks *** + *** might lead to poor performance. Used ranks: 72 Suggested: 64 144 *** + + ------------------------------------------------------------------------------- + - - + - DBCSR MESSAGE PASSING PERFORMANCE - + - - + ------------------------------------------------------------------------------- + ROUTINE CALLS AVE VOLUME [Bytes] + MP_Group 395 + MP_Bcast 101 12. + MP_Allreduce 30080 64. + MP_Alltoall 20962 105817. + MP_Wait 517792 + MP_ISend 277546 344440. + MP_IRecv 277546 341697. + MP_Memory 302544 + ------------------------------------------------------------------------------- + + MEMORY| Estimated peak process memory [MiB] 683 + + ------------------------------------------------------------------------------- + ---- MULTIGRID INFO ---- + ------------------------------------------------------------------------------- + count for grid 1: 2014886 cutoff [a.u.] 600.00 + count for grid 2: 1987919 cutoff [a.u.] 200.00 + count for grid 3: 1346875 cutoff [a.u.] 66.67 + count for grid 4: 1265703 cutoff [a.u.] 22.22 + total gridlevel count : 6615383 + + ------------------------------------------------------------------------------- + - - + - MESSAGE PASSING PERFORMANCE - + - - + ------------------------------------------------------------------------------- + + ROUTINE CALLS AVE VOLUME [Bytes] + MP_Group 4 + MP_Bcast 25722 27695. + MP_Allreduce 68140 1721. + MP_Sync 4 + MP_Alltoall 6445 27307178. + MP_SendRecv 284 7117. + MP_ISendRecv 89744 223200. + MP_Wait 191891 + MP_ISend 97708 273635. + MP_IRecv 97708 275278. + MP_Recv 1034 1664256. + ------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + - - + - R E F E R E N C E S - + - - + ------------------------------------------------------------------------------- + + CP2K version 7.1, the CP2K developers group (2019). + 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. + https://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. + https://dx.doi.org/10.1016/j.parco.2014.03.012 + + Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J. + WIREs Comput Mol Sci., 4 (1), 15-25 (2014). + CP2K: atomistic simulations of condensed matter systems. + https://dx.doi.org/10.1002/wcms.1159 + + Marek, A; Blum, V; Johanni, R; Havu, V; Lang, B; Auckenthaler, T; + Heinecke, A; Bungartz, H; Lederer, H. + Journal of Physics: Condensed Matter, 26 (21), (2014). + The ELPA library: scalable parallel eigenvalue solutions for + electronic structure + theory and computational science. + https://dx.doi.org/10.1088/0953-8984/26/21/213201 + + Grimme, S; Ehrlich, S; Goerigk, L. + JOURNAL OF COMPUTATIONAL CHEMISTRY, 32, 1456 (2011). + Effect of the damping function in dispersion corrected density functional theory. + https://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. + https://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. + https://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. + https://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. + https://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. + https://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. + https://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. + https://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. + https://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. + https://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. + https://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. + https://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. + https://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 0.094 0.126 2035.356 2035.407 + qs_forces 1 2.0 0.002 0.011 2034.188 2034.238 + qs_energies 1 3.0 0.005 0.055 2021.163 2021.216 + scf_env_do_scf 1 4.0 0.000 0.001 2011.583 2011.633 + scf_env_do_scf_inner_loop 209 5.0 0.009 0.035 1957.855 1958.005 + rebuild_ks_matrix 210 7.0 0.001 0.003 966.484 966.776 + qs_ks_build_kohn_sham_matrix 210 8.0 0.030 0.036 966.483 966.773 + qs_ks_update_qs_env 214 6.0 0.001 0.002 956.553 956.847 + qs_rho_update_rho 210 6.0 0.001 0.002 795.364 796.031 + calculate_rho_elec 420 7.0 519.726 552.384 795.362 796.030 + pw_transfer 5583 10.5 0.400 0.459 582.701 594.615 + fft_wrap_pw1pw2 5163 11.5 0.066 0.080 578.781 590.696 + fft_wrap_pw1pw2_600 3267 12.9 30.729 36.029 554.261 565.946 + qs_vxc_create 210 9.0 0.004 0.008 556.428 558.209 + fft3d_ps 5163 13.5 235.470 260.654 468.517 481.795 + xc_rho_set_and_dset_create 210 11.0 3.390 3.817 378.298 398.373 + xc_vxc_pw_create 106 10.0 4.344 5.367 359.148 360.931 + sum_up_and_integrate 106 9.0 0.850 0.997 350.592 350.652 + integrate_v_rspace 212 10.0 244.235 252.516 349.741 349.924 + density_rs2pw 420 8.0 0.028 0.034 250.133 283.126 + qs_scf_new_mos 209 6.0 0.001 0.001 242.552 243.373 + qs_scf_loop_do_ot 209 7.0 0.002 0.004 242.551 243.372 + mp_alltoall_z22v 5163 15.5 197.355 240.047 197.355 240.047 + dbcsr_multiply_generic 5884 10.8 0.401 0.440 236.758 238.385 + ot_scf_mini 209 8.0 0.009 0.012 214.066 214.538 + xc_exc_calc 104 10.0 0.322 0.363 197.276 197.282 + multiply_cannon 5884 11.8 0.982 1.089 179.984 185.315 + rs_pw_transfer 2533 10.0 0.048 0.059 143.404 172.856 + xc_functional_eval 210 12.0 0.002 0.003 138.140 157.027 + pbe_lsd_eval 210 13.0 138.138 157.026 138.138 157.026 + x_to_yz 2422 15.2 24.005 28.163 134.481 145.425 + multiply_cannon_multrec 70608 12.8 122.839 127.836 122.889 127.885 + yz_to_x 2109 13.9 10.243 11.796 97.010 123.438 + potential_pw2rs 212 11.0 0.067 0.079 94.346 94.943 + mp_waitall_1 611975 13.9 77.537 94.658 77.537 94.658 + mp_waitany 97708 12.0 57.507 89.078 57.507 89.078 + ot_mini 209 9.0 0.002 0.004 85.816 86.404 + rs_pw_transfer_RS2PW_600 422 10.0 19.664 25.646 58.226 85.606 + qs_ot_get_p 428 9.0 0.003 0.005 58.554 60.953 + qs_ot_get_derivative 210 10.0 0.002 0.003 58.245 58.750 + pw_scatter_p 2634 14.3 50.181 58.451 50.181 58.451 + init_scf_loop 5 5.0 0.001 0.004 53.661 53.714 + multiply_cannon_metrocomm3 70608 12.8 0.264 0.309 17.017 48.558 + make_m2s 11768 11.8 0.304 0.327 42.675 43.805 + ------------------------------------------------------------------------------- + + The number of warnings for this run is : 2 + + ------------------------------------------------------------------------------- + **** **** ****** ** PROGRAM ENDED AT 2021-12-05 00:55:52.556 + ***** ** *** *** ** PROGRAM RAN ON c51-014 + ** **** ****** PROGRAM RAN BY jyhu + ***** ** ** 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-0.000000000000000000e+00 -0.000000000000000000e+00 -0.000000000000000000e+00 -0.000000000000000000e+00 -0.000000000000000000e+00 -0.000000000000000000e+00 -0.000000000000000000e+00 -0.000000000000000000e+00 -1.000000000000000000e+00 -1.000000000000000000e+00 -1.000000000000000000e+00 -1.000000000000000000e+00 -1.000000000000000000e+00 -1.000000000000000000e+00 -1.000000000000000000e+00 -1.000000000000000000e+00 -1.000000000000000000e+00 -1.000000000000000000e+00 -1.000000000000000000e+00 -1.000000000000000000e+00 -1.000000000000000000e+00 -1.000000000000000000e+00 -1.000000000000000000e+00 -1.000000000000000000e+00 -1.000000000000000000e+00 -1.000000000000000000e+00 diff --git a/tests/cp2k/ref_virial b/tests/cp2k/ref_virial deleted file mode 100644 index e1cdf306b..000000000 --- a/tests/cp2k/ref_virial +++ /dev/null @@ -1,3 +0,0 @@ --1.503469983715443092e+01 -1.452313906973011215e-01 9.284830716600153992e-04 --1.452313906973011215e-01 -1.522269556232277843e+01 -3.521628347871041259e-02 -9.284830716600153992e-04 -3.521628347871041259e-02 -1.546391197267989526e+01 diff --git a/tests/test_cp2k_output.py b/tests/test_cp2k_output.py index cc7f74bc4..eac3b182c 100644 --- a/tests/test_cp2k_output.py +++ b/tests/test_cp2k_output.py @@ -2,59 +2,34 @@ import numpy as np import unittest from context import dpdata - -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]) : - for jj in range(coord.shape[1]) : - self.assertAlmostEqual(self.system.data['coords'][0][ii][jj], coord[ii][jj]) - - def test_force(self): - #eV = 2.72113838565563E+01 - #angstrom = 5.29177208590000E-01 - force = np.loadtxt('cp2k/ref_force') - for ii in range(force.shape[0]) : - for jj in range(force.shape[1]) : - self.assertAlmostEqual(self.system.data['forces'][0][ii][jj], force[ii][jj], places=6) - - def test_energy(self): - #eV = 2.72113838565563E+01 - ref_energy = -48061.44846401638 - self.assertEqual(self.system.data['energies'][0], ref_energy) - - def test_virial(self): - virial = np.loadtxt("cp2k/ref_virial") - for ii in range(virial.shape[0]) : - 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') +from comp_sys import CompLabeledSys + +class TestCp2kNormalOutput(unittest.TestCase, CompLabeledSys): + def setUp(self): + self.system_1 = dpdata.LabeledSystem('cp2k/cp2k_normal_output/cp2k_output',fmt='cp2k/output') + self.system_2 = dpdata.LabeledSystem('cp2k/cp2k_normal_output/deepmd', fmt='deepmd/npy') + self.places = 6 + self.e_places = 6 + self.f_places = 6 + self.v_places = 4 + +class TestCP2KDuplicateHeader(unittest.TestCase, CompLabeledSys): + def setUp(self): + self.system_1 = dpdata.LabeledSystem('cp2k/cp2k_duplicate_header/cp2k_output_duplicate_header',fmt='cp2k/output') + self.system_2 = dpdata.LabeledSystem('cp2k/cp2k_duplicate_header/deepmd', fmt='deepmd/npy') + self.places = 6 + self.e_places = 6 + self.f_places = 6 + self.v_places = 4 + +class TestCp2kReplaceElementOutput(unittest.TestCase, CompLabeledSys): + def setUp(self): + self.system_1 = dpdata.LabeledSystem('cp2k/cp2k_element_replace/cp2k_output_element_replace',fmt='cp2k/output') + self.system_2 = dpdata.LabeledSystem('cp2k/cp2k_element_replace/deepmd', fmt='deepmd/npy') + self.places = 6 + self.e_places = 6 + self.f_places = 6 + self.v_places = 4 class TestNonCoveragedCP2KOutput(unittest.TestCase): def setUp (self) : @@ -79,9 +54,6 @@ def test_virials(self) : self.assertFalse('virials' in self.system.data) -#class TestCP2KNoOutput(unittest.TestCase, TestNonCoveragedCP2KOutput): - - if __name__ == '__main__': unittest.main() From 2b58bcb22a8dac8d7f7d354186bfa226270f96e7 Mon Sep 17 00:00:00 2001 From: robinzyb Date: Thu, 9 Dec 2021 18:04:35 +0800 Subject: [PATCH 2/2] fix typo --- tests/test_type_map.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/tests/test_type_map.py b/tests/test_type_map.py index 26c01dabb..1e1e7b3ce 100644 --- a/tests/test_type_map.py +++ b/tests/test_type_map.py @@ -12,7 +12,7 @@ def test_check_type_map(self): type_map = list(type_map) system.check_type_map(type_map=type_map) self.assertEqual(type_map, system['atom_names']) - + def test_type_map_is_superset(self): system = dpdata.LabeledSystem(self.fn, fmt=self.fmt) atom_names = system['atom_names'] + ["X"] @@ -31,7 +31,7 @@ def setUp(self): class TestTypeMap2(TestTypeMap, unittest.TestCase): def setUp(self): - self.fn = 'cp2k/cp2k_output' + self.fn = 'cp2k/cp2k_normal_output/cp2k_output' self.fmt = 'cp2k/output'