diff --git a/dpdata/plugins/vasp.py b/dpdata/plugins/vasp.py index 01aad2026..d3504447a 100644 --- a/dpdata/plugins/vasp.py +++ b/dpdata/plugins/vasp.py @@ -3,7 +3,7 @@ import dpdata.vasp.outcar import numpy as np from dpdata.format import Format - +from dpdata.utils import sort_atom_names, uniq_atom_names @Format.register("poscar") @Format.register("contcar") @@ -14,7 +14,9 @@ class VASPPoscarFormat(Format): def from_system(self, file_name, **kwargs): with open(file_name) as fp: lines = [line.rstrip('\n') for line in fp] - return dpdata.vasp.poscar.to_system_data(lines) + data = dpdata.vasp.poscar.to_system_data(lines) + data = uniq_atom_names(data) + return data def to_system(self, data, file_name, frame_idx=0, **kwargs): """ @@ -71,6 +73,7 @@ def from_labeled_system(self, file_name, begin=0, step=1, **kwargs): for ii in range(data['cells'].shape[0]): vol = np.linalg.det(np.reshape(data['cells'][ii], [3, 3])) data['virials'][ii] *= v_pref * vol + data = uniq_atom_names(data) return data @@ -102,4 +105,5 @@ def from_labeled_system(self, file_name, begin=0, step=1, **kwargs): for ii in range(data['cells'].shape[0]): vol = np.linalg.det(np.reshape(data['cells'][ii], [3, 3])) data['virials'][ii] *= v_pref * vol + data = uniq_atom_names(data) return data diff --git a/dpdata/system.py b/dpdata/system.py index 3c3423c6d..20d7ced06 100644 --- a/dpdata/system.py +++ b/dpdata/system.py @@ -16,6 +16,13 @@ from dpdata.plugin import Plugin from dpdata.format import Format +from dpdata.utils import ( + elements_index_map, + remove_pbc, + sort_atom_names, + add_atom_names, +) + def load_format(fmt): fmt = fmt.lower() formats = Format.get_formats() @@ -341,27 +348,7 @@ def sort_atom_names(self, type_map=None): type_map : list type_map """ - if type_map is not None: - # assign atom_names index to the specify order - # atom_names must be a subset of type_map - assert (set(self.data['atom_names']).issubset(set(type_map))) - # for the condition that type_map is a proper superset of atom_names - # new_atoms = set(type_map) - set(self.data["atom_names"]) - new_atoms = [e for e in type_map if e not in self.data["atom_names"]] - if new_atoms: - self.add_atom_names(new_atoms) - # index that will sort an array by type_map - # a[as[a]] == b[as[b]] as == argsort - # as[as[b]] == as^{-1}[b] - # a[as[a][as[as[b]]]] = b[as[b][as^{-1}[b]]] = b[id] - idx = np.argsort(self.data['atom_names'])[np.argsort(np.argsort(type_map))] - else: - # index that will sort an array by alphabetical order - idx = np.argsort(self.data['atom_names']) - # sort atom_names, atom_numbs, atom_types by idx - self.data['atom_names'] = list(np.array(self.data['atom_names'])[idx]) - self.data['atom_numbs'] = list(np.array(self.data['atom_numbs'])[idx]) - self.data['atom_types'] = np.argsort(idx)[self.data['atom_types']] + self.data = sort_atom_names(self.data, type_map=type_map) def check_type_map(self, type_map): """ @@ -489,8 +476,7 @@ def add_atom_names(self, atom_names): """ Add atom_names that do not exist. """ - self.data['atom_names'].extend(atom_names) - self.data['atom_numbs'].extend([0 for _ in atom_names]) + self.data = add_atom_names(self.data, atom_names) def replicate(self, ncopy): """ @@ -1298,26 +1284,3 @@ def check_LabeledSystem(data): assert( len(data['cells']) == len(data['coords']) == len(data['energies']) ) -def elements_index_map(elements,standard=False,inverse=False): - if standard: - elements.sort(key=lambda x: Element(x).Z) - if inverse: - return dict(zip(range(len(elements)),elements)) - else: - return dict(zip(elements,range(len(elements)))) -# %% - -def remove_pbc(system, protect_layer = 9): - nframes = len(system["coords"]) - natoms = len(system['coords'][0]) - for ff in range(nframes): - tmpcoord = system['coords'][ff] - cog = np.average(tmpcoord, axis = 0) - dist = tmpcoord - np.tile(cog, [natoms, 1]) - max_dist = np.max(np.linalg.norm(dist, axis = 1)) - h_cell_size = max_dist + protect_layer - cell_size = h_cell_size * 2 - shift = np.array([1,1,1]) * h_cell_size - cog - system['coords'][ff] = system['coords'][ff] + np.tile(shift, [natoms, 1]) - system['cells'][ff] = cell_size * np.eye(3) - return system diff --git a/dpdata/utils.py b/dpdata/utils.py new file mode 100644 index 000000000..d0ccb26bb --- /dev/null +++ b/dpdata/utils.py @@ -0,0 +1,91 @@ +import numpy as np +from dpdata.periodic_table import Element + +def elements_index_map(elements,standard=False,inverse=False): + if standard: + elements.sort(key=lambda x: Element(x).Z) + if inverse: + return dict(zip(range(len(elements)),elements)) + else: + return dict(zip(elements,range(len(elements)))) +# %% + +def remove_pbc(system, protect_layer = 9): + nframes = len(system["coords"]) + natoms = len(system['coords'][0]) + for ff in range(nframes): + tmpcoord = system['coords'][ff] + cog = np.average(tmpcoord, axis = 0) + dist = tmpcoord - np.tile(cog, [natoms, 1]) + max_dist = np.max(np.linalg.norm(dist, axis = 1)) + h_cell_size = max_dist + protect_layer + cell_size = h_cell_size * 2 + shift = np.array([1,1,1]) * h_cell_size - cog + system['coords'][ff] = system['coords'][ff] + np.tile(shift, [natoms, 1]) + system['cells'][ff] = cell_size * np.eye(3) + return system + +def add_atom_names(data, atom_names): + """ + Add atom_names that do not exist. + """ + data['atom_names'].extend(atom_names) + data['atom_numbs'].extend([0 for _ in atom_names]) + return data + +def sort_atom_names(data, type_map=None): + """ + Sort atom_names of the system and reorder atom_numbs and atom_types accoarding + to atom_names. If type_map is not given, atom_names will be sorted by + alphabetical order. If type_map is given, atom_names will be type_map. + + Parameters + ---------- + type_map : list + type_map + """ + if type_map is not None: + # assign atom_names index to the specify order + # atom_names must be a subset of type_map + assert (set(data['atom_names']).issubset(set(type_map))) + # for the condition that type_map is a proper superset of atom_names + # new_atoms = set(type_map) - set(data["atom_names"]) + new_atoms = [e for e in type_map if e not in data["atom_names"]] + if new_atoms: + data = add_atom_names(data, new_atoms) + # index that will sort an array by type_map + # a[as[a]] == b[as[b]] as == argsort + # as[as[b]] == as^{-1}[b] + # a[as[a][as[as[b]]]] = b[as[b][as^{-1}[b]]] = b[id] + idx = np.argsort(data['atom_names'])[np.argsort(np.argsort(type_map))] + else: + # index that will sort an array by alphabetical order + idx = np.argsort(data['atom_names']) + # sort atom_names, atom_numbs, atom_types by idx + data['atom_names'] = list(np.array(data['atom_names'])[idx]) + data['atom_numbs'] = list(np.array(data['atom_numbs'])[idx]) + data['atom_types'] = np.argsort(idx)[data['atom_types']] + return data + +def uniq_atom_names(data): + """ + Make the atom names uniq. For example + ['O', 'H', 'O', 'H', 'O'] -> ['O', 'H'] + + Parameters + ---------- + data : dict + data dict of `System`, `LabeledSystem` + + """ + unames = [] + uidxmap = [] + for idx,ii in enumerate(data['atom_names']): + if ii not in unames: + unames.append(ii) + uidxmap.append(unames.index(ii)) + data['atom_names'] = unames + tmp_type = list(data['atom_types']).copy() + data['atom_types'] = np.array([uidxmap[jj] for jj in tmp_type], dtype=int) + data['atom_numbs'] = [sum( ii == data['atom_types'] ) for ii in range(len(data['atom_names'])) ] + return data diff --git a/tests/poscars/6362_OUTCAR b/tests/poscars/6362_OUTCAR new file mode 100644 index 000000000..1a53e951e --- /dev/null +++ b/tests/poscars/6362_OUTCAR @@ -0,0 +1,3090 @@ + vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Jun 05 2020 11:42:50) complex + + executed on LinuxIFC date 2022.02.03 14:31:21 + running on 16 total cores + distrk: each k-point on 16 cores, 1 groups + distr: one band on NCORES_PER_BAND= 4 cores, 4 groups + + +-------------------------------------------------------------------------------------------------------- + + + INCAR: + POTCAR: PAW_PBE B 06Sep2000 + POTCAR: PAW_PBE O 08Apr2002 + POTCAR: PAW_PBE B 06Sep2000 + POTCAR: PAW_PBE O 08Apr2002 + POTCAR: PAW_PBE B 06Sep2000 + POTCAR: PAW_PBE O 08Apr2002 + POTCAR: PAW_PBE B 06Sep2000 + POTCAR: PAW_PBE O 08Apr2002 + POTCAR: PAW_PBE B 06Sep2000 + POTCAR: PAW_PBE O 08Apr2002 + POTCAR: PAW_PBE B 06Sep2000 + VRHFIN =B: s2p1 + LEXCH = PE + EATOM = 71.1703 eV, 5.2309 Ry + + TITEL = PAW_PBE B 06Sep2000 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.200 partial core radius + POMASS = 10.811; ZVAL = 3.000 mass and valenz + RCORE = 1.700 outmost cutoff radius + RWIGS = 1.710; RWIGS = 0.905 wigner-seitz radius (au A) + ENMAX = 318.614; ENMIN = 238.960 eV + ICORE = 2 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 535.514 + DEXC = 0.000 + RMAX = 1.732 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 1.757 radius for radial grids + RDEPT = 1.436 core radius for aug-charge + + Atomic configuration + 4 entries + n l j E occ. + 1 0 0.50 -180.5896 2.0000 + 2 0 0.50 -9.4431 2.0000 + 2 1 0.50 -3.6068 1.0000 + 3 2 1.50 -4.0817 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -9.4430752 23 1.500 + 0 0.8675899 23 1.500 + 1 -3.6067955 23 1.700 + 1 6.1086146 23 1.700 + 2 -4.0817478 7 1.700 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 4 + number of lm-projection operators is LMMAX = 8 + + POTCAR: PAW_PBE O 08Apr2002 + VRHFIN =O: s2p4 + LEXCH = PE + EATOM = 432.3788 eV, 31.7789 Ry + + TITEL = PAW_PBE O 08Apr2002 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.200 partial core radius + POMASS = 16.000; ZVAL = 6.000 mass and valenz + RCORE = 1.520 outmost cutoff radius + RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) + ENMAX = 400.000; ENMIN = 300.000 eV + ICORE = 2 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 605.392 + DEXC = 0.000 + RMAX = 1.553 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 1.550 radius for radial grids + RDEPT = 1.329 core radius for aug-charge + + Atomic configuration + 4 entries + n l j E occ. + 1 0 0.50 -514.6923 2.0000 + 2 0 0.50 -23.9615 2.0000 + 2 1 0.50 -9.0305 4.0000 + 3 2 1.50 -9.5241 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -23.9615318 23 1.200 + 0 -9.5240782 23 1.200 + 1 -9.0304911 23 1.520 + 1 8.1634956 23 1.520 + 2 -9.5240782 7 1.500 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + kinetic energy density of atom read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 4 + number of lm-projection operators is LMMAX = 8 + + POTCAR: PAW_PBE B 06Sep2000 + VRHFIN =B: s2p1 + LEXCH = PE + EATOM = 71.1703 eV, 5.2309 Ry + + TITEL = PAW_PBE B 06Sep2000 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.200 partial core radius + POMASS = 10.811; ZVAL = 3.000 mass and valenz + RCORE = 1.700 outmost cutoff radius + RWIGS = 1.710; RWIGS = 0.905 wigner-seitz radius (au A) + ENMAX = 318.614; ENMIN = 238.960 eV + ICORE = 2 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 535.514 + DEXC = 0.000 + RMAX = 1.732 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 1.757 radius for radial grids + RDEPT = 1.436 core radius for aug-charge + + Atomic configuration + 4 entries + n l j E occ. + 1 0 0.50 -180.5896 2.0000 + 2 0 0.50 -9.4431 2.0000 + 2 1 0.50 -3.6068 1.0000 + 3 2 1.50 -4.0817 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -9.4430752 23 1.500 + 0 0.8675899 23 1.500 + 1 -3.6067955 23 1.700 + 1 6.1086146 23 1.700 + 2 -4.0817478 7 1.700 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 4 + number of lm-projection operators is LMMAX = 8 + + POTCAR: PAW_PBE O 08Apr2002 + VRHFIN =O: s2p4 + LEXCH = PE + EATOM = 432.3788 eV, 31.7789 Ry + + TITEL = PAW_PBE O 08Apr2002 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.200 partial core radius + POMASS = 16.000; ZVAL = 6.000 mass and valenz + RCORE = 1.520 outmost cutoff radius + RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) + ENMAX = 400.000; ENMIN = 300.000 eV + ICORE = 2 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 605.392 + DEXC = 0.000 + RMAX = 1.553 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 1.550 radius for radial grids + RDEPT = 1.329 core radius for aug-charge + + Atomic configuration + 4 entries + n l j E occ. + 1 0 0.50 -514.6923 2.0000 + 2 0 0.50 -23.9615 2.0000 + 2 1 0.50 -9.0305 4.0000 + 3 2 1.50 -9.5241 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -23.9615318 23 1.200 + 0 -9.5240782 23 1.200 + 1 -9.0304911 23 1.520 + 1 8.1634956 23 1.520 + 2 -9.5240782 7 1.500 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + kinetic energy density of atom read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 4 + number of lm-projection operators is LMMAX = 8 + + POTCAR: PAW_PBE B 06Sep2000 + VRHFIN =B: s2p1 + LEXCH = PE + EATOM = 71.1703 eV, 5.2309 Ry + + TITEL = PAW_PBE B 06Sep2000 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.200 partial core radius + POMASS = 10.811; ZVAL = 3.000 mass and valenz + RCORE = 1.700 outmost cutoff radius + RWIGS = 1.710; RWIGS = 0.905 wigner-seitz radius (au A) + ENMAX = 318.614; ENMIN = 238.960 eV + ICORE = 2 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 535.514 + DEXC = 0.000 + RMAX = 1.732 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 1.757 radius for radial grids + RDEPT = 1.436 core radius for aug-charge + + Atomic configuration + 4 entries + n l j E occ. + 1 0 0.50 -180.5896 2.0000 + 2 0 0.50 -9.4431 2.0000 + 2 1 0.50 -3.6068 1.0000 + 3 2 1.50 -4.0817 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -9.4430752 23 1.500 + 0 0.8675899 23 1.500 + 1 -3.6067955 23 1.700 + 1 6.1086146 23 1.700 + 2 -4.0817478 7 1.700 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 4 + number of lm-projection operators is LMMAX = 8 + + POTCAR: PAW_PBE O 08Apr2002 + VRHFIN =O: s2p4 + LEXCH = PE + EATOM = 432.3788 eV, 31.7789 Ry + + TITEL = PAW_PBE O 08Apr2002 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.200 partial core radius + POMASS = 16.000; ZVAL = 6.000 mass and valenz + RCORE = 1.520 outmost cutoff radius + RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) + ENMAX = 400.000; ENMIN = 300.000 eV + ICORE = 2 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 605.392 + DEXC = 0.000 + RMAX = 1.553 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 1.550 radius for radial grids + RDEPT = 1.329 core radius for aug-charge + + Atomic configuration + 4 entries + n l j E occ. + 1 0 0.50 -514.6923 2.0000 + 2 0 0.50 -23.9615 2.0000 + 2 1 0.50 -9.0305 4.0000 + 3 2 1.50 -9.5241 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -23.9615318 23 1.200 + 0 -9.5240782 23 1.200 + 1 -9.0304911 23 1.520 + 1 8.1634956 23 1.520 + 2 -9.5240782 7 1.500 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + kinetic energy density of atom read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 4 + number of lm-projection operators is LMMAX = 8 + + POTCAR: PAW_PBE B 06Sep2000 + VRHFIN =B: s2p1 + LEXCH = PE + EATOM = 71.1703 eV, 5.2309 Ry + + TITEL = PAW_PBE B 06Sep2000 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.200 partial core radius + POMASS = 10.811; ZVAL = 3.000 mass and valenz + RCORE = 1.700 outmost cutoff radius + RWIGS = 1.710; RWIGS = 0.905 wigner-seitz radius (au A) + ENMAX = 318.614; ENMIN = 238.960 eV + ICORE = 2 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 535.514 + DEXC = 0.000 + RMAX = 1.732 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 1.757 radius for radial grids + RDEPT = 1.436 core radius for aug-charge + + Atomic configuration + 4 entries + n l j E occ. + 1 0 0.50 -180.5896 2.0000 + 2 0 0.50 -9.4431 2.0000 + 2 1 0.50 -3.6068 1.0000 + 3 2 1.50 -4.0817 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -9.4430752 23 1.500 + 0 0.8675899 23 1.500 + 1 -3.6067955 23 1.700 + 1 6.1086146 23 1.700 + 2 -4.0817478 7 1.700 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 4 + number of lm-projection operators is LMMAX = 8 + + POTCAR: PAW_PBE O 08Apr2002 + VRHFIN =O: s2p4 + LEXCH = PE + EATOM = 432.3788 eV, 31.7789 Ry + + TITEL = PAW_PBE O 08Apr2002 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.200 partial core radius + POMASS = 16.000; ZVAL = 6.000 mass and valenz + RCORE = 1.520 outmost cutoff radius + RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) + ENMAX = 400.000; ENMIN = 300.000 eV + ICORE = 2 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 605.392 + DEXC = 0.000 + RMAX = 1.553 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 1.550 radius for radial grids + RDEPT = 1.329 core radius for aug-charge + + Atomic configuration + 4 entries + n l j E occ. + 1 0 0.50 -514.6923 2.0000 + 2 0 0.50 -23.9615 2.0000 + 2 1 0.50 -9.0305 4.0000 + 3 2 1.50 -9.5241 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -23.9615318 23 1.200 + 0 -9.5240782 23 1.200 + 1 -9.0304911 23 1.520 + 1 8.1634956 23 1.520 + 2 -9.5240782 7 1.500 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + kinetic energy density of atom read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 4 + number of lm-projection operators is LMMAX = 8 + + POTCAR: PAW_PBE B 06Sep2000 + VRHFIN =B: s2p1 + LEXCH = PE + EATOM = 71.1703 eV, 5.2309 Ry + + TITEL = PAW_PBE B 06Sep2000 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.200 partial core radius + POMASS = 10.811; ZVAL = 3.000 mass and valenz + RCORE = 1.700 outmost cutoff radius + RWIGS = 1.710; RWIGS = 0.905 wigner-seitz radius (au A) + ENMAX = 318.614; ENMIN = 238.960 eV + ICORE = 2 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 535.514 + DEXC = 0.000 + RMAX = 1.732 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 1.757 radius for radial grids + RDEPT = 1.436 core radius for aug-charge + + Atomic configuration + 4 entries + n l j E occ. + 1 0 0.50 -180.5896 2.0000 + 2 0 0.50 -9.4431 2.0000 + 2 1 0.50 -3.6068 1.0000 + 3 2 1.50 -4.0817 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -9.4430752 23 1.500 + 0 0.8675899 23 1.500 + 1 -3.6067955 23 1.700 + 1 6.1086146 23 1.700 + 2 -4.0817478 7 1.700 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 4 + number of lm-projection operators is LMMAX = 8 + + POTCAR: PAW_PBE O 08Apr2002 + VRHFIN =O: s2p4 + LEXCH = PE + EATOM = 432.3788 eV, 31.7789 Ry + + TITEL = PAW_PBE O 08Apr2002 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.200 partial core radius + POMASS = 16.000; ZVAL = 6.000 mass and valenz + RCORE = 1.520 outmost cutoff radius + RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) + ENMAX = 400.000; ENMIN = 300.000 eV + ICORE = 2 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 605.392 + DEXC = 0.000 + RMAX = 1.553 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 1.550 radius for radial grids + RDEPT = 1.329 core radius for aug-charge + + Atomic configuration + 4 entries + n l j E occ. + 1 0 0.50 -514.6923 2.0000 + 2 0 0.50 -23.9615 2.0000 + 2 1 0.50 -9.0305 4.0000 + 3 2 1.50 -9.5241 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -23.9615318 23 1.200 + 0 -9.5240782 23 1.200 + 1 -9.0304911 23 1.520 + 1 8.1634956 23 1.520 + 2 -9.5240782 7 1.500 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + kinetic energy density of atom read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 4 + number of lm-projection operators is LMMAX = 8 + + PAW_PBE B 06Sep2000 : + energy of atom 1 EATOM= -71.1703 + kinetic energy error for atom= 0.0020 (will be added to EATOM!!) + PAW_PBE O 08Apr2002 : + energy of atom 2 EATOM= -432.3788 + kinetic energy error for atom= 0.1156 (will be added to EATOM!!) + PAW_PBE B 06Sep2000 : + energy of atom 3 EATOM= -71.1703 + kinetic energy error for atom= 0.0020 (will be added to EATOM!!) + PAW_PBE O 08Apr2002 : + energy of atom 4 EATOM= -432.3788 + kinetic energy error for atom= 0.1156 (will be added to EATOM!!) + PAW_PBE B 06Sep2000 : + energy of atom 5 EATOM= -71.1703 + kinetic energy error for atom= 0.0020 (will be added to EATOM!!) + PAW_PBE O 08Apr2002 : + energy of atom 6 EATOM= -432.3788 + kinetic energy error for atom= 0.1156 (will be added to EATOM!!) + PAW_PBE B 06Sep2000 : + energy of atom 7 EATOM= -71.1703 + kinetic energy error for atom= 0.0020 (will be added to EATOM!!) + PAW_PBE O 08Apr2002 : + energy of atom 8 EATOM= -432.3788 + kinetic energy error for atom= 0.1156 (will be added to EATOM!!) + PAW_PBE B 06Sep2000 : + energy of atom 9 EATOM= -71.1703 + kinetic energy error for atom= 0.0020 (will be added to EATOM!!) + PAW_PBE O 08Apr2002 : + energy of atom 10 EATOM= -432.3788 + kinetic energy error for atom= 0.1156 (will be added to EATOM!!) + + + POSCAR: B8 O6 + positions in direct lattice + velocities in cartesian coordinates + exchange correlation table for LEXCH = 8 + RHO(1)= 0.500 N(1) = 2000 + RHO(2)= 100.500 N(2) = 4000 + + + +-------------------------------------------------------------------------------------------------------- + + + ion position nearest neighbor table + 1 1.000 0.904 0.839- 4 1.30 2 1.35 14 1.46 + 2 0.728 0.962 0.825- 1 1.35 12 1.38 + 3 0.168 0.556 0.506- 10 1.33 14 1.50 5 1.71 + 4 0.201 0.948 0.032- 1 1.30 11 1.40 + 5 0.336 0.372 0.591- 7 1.40 3 1.71 6 1.79 9 2.08 + 6 0.195 0.016 0.516- 14 1.47 9 1.77 5 1.79 11 1.88 + 7 0.640 0.401 0.537- 5 1.40 9 1.49 + 8 0.050 0.564 0.131- 13 1.37 10 1.38 11 1.64 + 9 0.590 0.108 0.465- 7 1.49 11 1.64 12 1.71 6 1.77 5 2.08 + 10 0.132 0.443 0.262- 3 1.33 8 1.38 + 11 0.296 0.877 0.207- 4 1.40 8 1.64 9 1.64 6 1.88 + 12 0.692 0.146 0.753- 13 1.37 2 1.38 9 1.71 + 13 0.763 0.412 0.941- 12 1.37 8 1.37 + 14 0.103 0.819 0.608- 1 1.46 6 1.47 3 1.50 + + LATTYP: Found a triclinic cell. + ALAT = 12.8260659206 + B/A-ratio = 0.6475198108 + C/A-ratio = 0.4858817341 + COS(alpha) = 0.0109955670 + COS(beta) = 0.3775664644 + COS(gamma) = 0.9085816773 + + Lattice vectors: + + A1 = ( 8.6500128306, -8.0520581611, -4.9849377528) + A2 = ( 6.1943171792, -5.5261467743, 0.2595194967) + A3 = ( -1.9627402695, -2.5535905087, -5.3351702227) + + +Analysis of symmetry for initial positions (statically): +===================================================================== + Subroutine PRICEL returns: + Original cell was already a primitive cell. + + + Routine SETGRP: Setting up the symmetry group for a + triclinic supercell. + + + Subroutine GETGRP returns: Found 1 space group operations + (whereof 1 operations were pure point group operations) + out of a pool of 2 trial point group operations. + + +The static configuration has the point symmetry C_1 . + + +Analysis of symmetry for dynamics (positions and initial velocities): +===================================================================== + Subroutine PRICEL returns: + Original cell was already a primitive cell. + + + Routine SETGRP: Setting up the symmetry group for a + triclinic supercell. + + + Subroutine GETGRP returns: Found 1 space group operations + (whereof 1 operations were pure point group operations) + out of a pool of 2 trial point group operations. + + +The dynamic configuration has the point symmetry C_1 . + + + Subroutine INISYM returns: Found 1 space group operations + (whereof 1 operations are pure point group operations), + and found 1 'primitive' translations + + + + KPOINTS: Automatic mesh + +Automatic generation of k-mesh. + generate k-points for: 7 6 6 +Space group operators: + irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z + 1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + Subroutine IBZKPT returns following result: + =========================================== + + Found 128 irreducible k-points: + + Following reciprocal coordinates: + Coordinates Weight + 0.000000 0.000000 0.000000 1.000000 + 0.142857 0.000000 0.000000 2.000000 + 0.285714 0.000000 0.000000 2.000000 + 0.428571 0.000000 0.000000 2.000000 + 0.000000 0.166667 0.000000 2.000000 + 0.142857 0.166667 0.000000 2.000000 + 0.285714 0.166667 0.000000 2.000000 + 0.428571 0.166667 0.000000 2.000000 + -0.428571 0.166667 0.000000 2.000000 + -0.285714 0.166667 0.000000 2.000000 + -0.142857 0.166667 0.000000 2.000000 + 0.000000 0.333333 0.000000 2.000000 + 0.142857 0.333333 0.000000 2.000000 + 0.285714 0.333333 0.000000 2.000000 + 0.428571 0.333333 0.000000 2.000000 + -0.428571 0.333333 0.000000 2.000000 + -0.285714 0.333333 0.000000 2.000000 + -0.142857 0.333333 0.000000 2.000000 + 0.000000 0.500000 0.000000 1.000000 + 0.142857 0.500000 0.000000 2.000000 + 0.285714 0.500000 0.000000 2.000000 + 0.428571 0.500000 0.000000 2.000000 + 0.000000 0.000000 0.166667 2.000000 + 0.142857 0.000000 0.166667 2.000000 + 0.285714 0.000000 0.166667 2.000000 + 0.428571 0.000000 0.166667 2.000000 + -0.428571 0.000000 0.166667 2.000000 + -0.285714 0.000000 0.166667 2.000000 + -0.142857 0.000000 0.166667 2.000000 + 0.000000 0.166667 0.166667 2.000000 + 0.142857 0.166667 0.166667 2.000000 + 0.285714 0.166667 0.166667 2.000000 + 0.428571 0.166667 0.166667 2.000000 + -0.428571 0.166667 0.166667 2.000000 + -0.285714 0.166667 0.166667 2.000000 + -0.142857 0.166667 0.166667 2.000000 + 0.000000 0.333333 0.166667 2.000000 + 0.142857 0.333333 0.166667 2.000000 + 0.285714 0.333333 0.166667 2.000000 + 0.428571 0.333333 0.166667 2.000000 + -0.428571 0.333333 0.166667 2.000000 + -0.285714 0.333333 0.166667 2.000000 + -0.142857 0.333333 0.166667 2.000000 + 0.000000 0.500000 0.166667 2.000000 + 0.142857 0.500000 0.166667 2.000000 + 0.285714 0.500000 0.166667 2.000000 + 0.428571 0.500000 0.166667 2.000000 + -0.428571 0.500000 0.166667 2.000000 + -0.285714 0.500000 0.166667 2.000000 + -0.142857 0.500000 0.166667 2.000000 + 0.000000 -0.333333 0.166667 2.000000 + 0.142857 -0.333333 0.166667 2.000000 + 0.285714 -0.333333 0.166667 2.000000 + 0.428571 -0.333333 0.166667 2.000000 + -0.428571 -0.333333 0.166667 2.000000 + -0.285714 -0.333333 0.166667 2.000000 + -0.142857 -0.333333 0.166667 2.000000 + 0.000000 -0.166667 0.166667 2.000000 + 0.142857 -0.166667 0.166667 2.000000 + 0.285714 -0.166667 0.166667 2.000000 + 0.428571 -0.166667 0.166667 2.000000 + -0.428571 -0.166667 0.166667 2.000000 + -0.285714 -0.166667 0.166667 2.000000 + -0.142857 -0.166667 0.166667 2.000000 + 0.000000 0.000000 0.333333 2.000000 + 0.142857 0.000000 0.333333 2.000000 + 0.285714 0.000000 0.333333 2.000000 + 0.428571 0.000000 0.333333 2.000000 + -0.428571 0.000000 0.333333 2.000000 + -0.285714 0.000000 0.333333 2.000000 + -0.142857 0.000000 0.333333 2.000000 + 0.000000 0.166667 0.333333 2.000000 + 0.142857 0.166667 0.333333 2.000000 + 0.285714 0.166667 0.333333 2.000000 + 0.428571 0.166667 0.333333 2.000000 + -0.428571 0.166667 0.333333 2.000000 + -0.285714 0.166667 0.333333 2.000000 + -0.142857 0.166667 0.333333 2.000000 + 0.000000 0.333333 0.333333 2.000000 + 0.142857 0.333333 0.333333 2.000000 + 0.285714 0.333333 0.333333 2.000000 + 0.428571 0.333333 0.333333 2.000000 + -0.428571 0.333333 0.333333 2.000000 + -0.285714 0.333333 0.333333 2.000000 + -0.142857 0.333333 0.333333 2.000000 + 0.000000 0.500000 0.333333 2.000000 + 0.142857 0.500000 0.333333 2.000000 + 0.285714 0.500000 0.333333 2.000000 + 0.428571 0.500000 0.333333 2.000000 + -0.428571 0.500000 0.333333 2.000000 + -0.285714 0.500000 0.333333 2.000000 + -0.142857 0.500000 0.333333 2.000000 + 0.000000 -0.333333 0.333333 2.000000 + 0.142857 -0.333333 0.333333 2.000000 + 0.285714 -0.333333 0.333333 2.000000 + 0.428571 -0.333333 0.333333 2.000000 + -0.428571 -0.333333 0.333333 2.000000 + -0.285714 -0.333333 0.333333 2.000000 + -0.142857 -0.333333 0.333333 2.000000 + 0.000000 -0.166667 0.333333 2.000000 + 0.142857 -0.166667 0.333333 2.000000 + 0.285714 -0.166667 0.333333 2.000000 + 0.428571 -0.166667 0.333333 2.000000 + -0.428571 -0.166667 0.333333 2.000000 + -0.285714 -0.166667 0.333333 2.000000 + -0.142857 -0.166667 0.333333 2.000000 + 0.000000 0.000000 0.500000 1.000000 + 0.142857 0.000000 0.500000 2.000000 + 0.285714 0.000000 0.500000 2.000000 + 0.428571 0.000000 0.500000 2.000000 + 0.000000 0.166667 0.500000 2.000000 + 0.142857 0.166667 0.500000 2.000000 + 0.285714 0.166667 0.500000 2.000000 + 0.428571 0.166667 0.500000 2.000000 + -0.428571 0.166667 0.500000 2.000000 + -0.285714 0.166667 0.500000 2.000000 + -0.142857 0.166667 0.500000 2.000000 + 0.000000 0.333333 0.500000 2.000000 + 0.142857 0.333333 0.500000 2.000000 + 0.285714 0.333333 0.500000 2.000000 + 0.428571 0.333333 0.500000 2.000000 + -0.428571 0.333333 0.500000 2.000000 + -0.285714 0.333333 0.500000 2.000000 + -0.142857 0.333333 0.500000 2.000000 + 0.000000 0.500000 0.500000 1.000000 + 0.142857 0.500000 0.500000 2.000000 + 0.285714 0.500000 0.500000 2.000000 + 0.428571 0.500000 0.500000 2.000000 + + Following cartesian coordinates: + Coordinates Weight + 0.000000 0.000000 0.000000 1.000000 + 0.032062 0.010554 0.009930 2.000000 + 0.064124 0.021108 0.019860 2.000000 + 0.096186 0.031662 0.029789 2.000000 + -0.000537 0.030351 0.016910 2.000000 + 0.031525 0.040905 0.026839 2.000000 + 0.063587 0.051459 0.036769 2.000000 + 0.095649 0.062013 0.046699 2.000000 + -0.096724 -0.001310 -0.012880 2.000000 + -0.064661 0.009244 -0.002950 2.000000 + -0.032599 0.019798 0.006980 2.000000 + -0.001075 0.060703 0.033819 2.000000 + 0.030987 0.071257 0.043749 2.000000 + 0.063050 0.081811 0.053679 2.000000 + 0.095112 0.092365 0.063609 2.000000 + -0.097261 0.029041 0.004030 2.000000 + -0.065199 0.039595 0.013960 2.000000 + -0.033137 0.050149 0.023890 2.000000 + -0.001612 0.091054 0.050729 1.000000 + 0.030450 0.101608 0.060659 2.000000 + 0.062512 0.112162 0.070589 2.000000 + 0.094574 0.122716 0.080518 2.000000 + -0.000644 0.000740 0.031122 2.000000 + 0.031418 0.011294 0.041052 2.000000 + 0.063481 0.021848 0.050981 2.000000 + 0.095543 0.032402 0.060911 2.000000 + -0.096830 -0.030922 0.001332 2.000000 + -0.064768 -0.020368 0.011262 2.000000 + -0.032706 -0.009814 0.021192 2.000000 + -0.001181 0.031092 0.048031 2.000000 + 0.030881 0.041646 0.057961 2.000000 + 0.062943 0.052199 0.067891 2.000000 + 0.095005 0.062753 0.077821 2.000000 + -0.097367 -0.000570 0.018242 2.000000 + -0.065305 0.009984 0.028172 2.000000 + -0.033243 0.020538 0.038102 2.000000 + -0.001718 0.061443 0.064941 2.000000 + 0.030344 0.071997 0.074871 2.000000 + 0.062406 0.082551 0.084801 2.000000 + 0.094468 0.093105 0.094730 2.000000 + -0.097904 0.029781 0.035152 2.000000 + -0.065842 0.040335 0.045081 2.000000 + -0.033780 0.050889 0.055011 2.000000 + -0.002255 0.091795 0.081851 2.000000 + 0.029807 0.102349 0.091781 2.000000 + 0.061869 0.112902 0.101710 2.000000 + 0.093931 0.123456 0.111640 2.000000 + -0.098442 0.060133 0.052061 2.000000 + -0.066380 0.070687 0.061991 2.000000 + -0.034318 0.081241 0.071921 2.000000 + 0.000431 -0.059963 -0.002698 2.000000 + 0.032493 -0.049409 0.007232 2.000000 + 0.064555 -0.038855 0.017162 2.000000 + 0.096617 -0.028301 0.027092 2.000000 + -0.095755 -0.091625 -0.032487 2.000000 + -0.063693 -0.081071 -0.022557 2.000000 + -0.031631 -0.070517 -0.012627 2.000000 + -0.000106 -0.029611 0.014212 2.000000 + 0.031956 -0.019057 0.024142 2.000000 + 0.064018 -0.008504 0.034072 2.000000 + 0.096080 0.002050 0.044001 2.000000 + -0.096293 -0.061273 -0.015577 2.000000 + -0.064230 -0.050719 -0.005648 2.000000 + -0.032168 -0.040165 0.004282 2.000000 + -0.001287 0.001480 0.062243 2.000000 + 0.030775 0.012034 0.072173 2.000000 + 0.062837 0.022588 0.082103 2.000000 + 0.094899 0.033142 0.092033 2.000000 + -0.097473 -0.030181 0.032454 2.000000 + -0.065411 -0.019628 0.042384 2.000000 + -0.033349 -0.009074 0.052314 2.000000 + -0.001824 0.031832 0.079153 2.000000 + 0.030238 0.042386 0.089083 2.000000 + 0.062300 0.052940 0.099013 2.000000 + 0.094362 0.063494 0.108943 2.000000 + -0.098011 0.000170 0.049364 2.000000 + -0.065949 0.010724 0.059294 2.000000 + -0.033887 0.021278 0.069223 2.000000 + -0.002362 0.062183 0.096063 2.000000 + 0.029700 0.072737 0.105993 2.000000 + 0.061762 0.083291 0.115922 2.000000 + 0.093824 0.093845 0.125852 2.000000 + -0.098548 0.030522 0.066273 2.000000 + -0.066486 0.041075 0.076203 2.000000 + -0.034424 0.051629 0.086133 2.000000 + -0.002899 0.092535 0.112972 2.000000 + 0.029163 0.103089 0.122902 2.000000 + 0.061225 0.113643 0.132832 2.000000 + 0.093287 0.124197 0.142762 2.000000 + -0.099085 0.060873 0.083183 2.000000 + -0.067023 0.071427 0.093113 2.000000 + -0.034961 0.081981 0.103043 2.000000 + -0.000213 -0.059223 0.028424 2.000000 + 0.031850 -0.048669 0.038354 2.000000 + 0.063912 -0.038115 0.048284 2.000000 + 0.095974 -0.027561 0.058214 2.000000 + -0.096399 -0.090884 -0.001365 2.000000 + -0.064337 -0.080331 0.008565 2.000000 + -0.032275 -0.069777 0.018494 2.000000 + -0.000750 -0.028871 0.045334 2.000000 + 0.031312 -0.018317 0.055264 2.000000 + 0.063374 -0.007763 0.065193 2.000000 + 0.095436 0.002791 0.075123 2.000000 + -0.096936 -0.060533 0.015544 2.000000 + -0.064874 -0.049979 0.025474 2.000000 + -0.032812 -0.039425 0.035404 2.000000 + -0.001931 0.002220 0.093365 1.000000 + 0.030131 0.012774 0.103295 2.000000 + 0.062193 0.023328 0.113225 2.000000 + 0.094255 0.033882 0.123155 2.000000 + -0.002468 0.032572 0.110275 2.000000 + 0.029594 0.043126 0.120205 2.000000 + 0.061656 0.053680 0.130135 2.000000 + 0.093718 0.064234 0.140064 2.000000 + -0.098654 0.000910 0.080486 2.000000 + -0.066592 0.011464 0.090415 2.000000 + -0.034530 0.022018 0.100345 2.000000 + -0.003005 0.062923 0.127185 2.000000 + 0.029057 0.073477 0.137114 2.000000 + 0.061119 0.084031 0.147044 2.000000 + 0.093181 0.094585 0.156974 2.000000 + -0.099192 0.031262 0.097395 2.000000 + -0.067130 0.041816 0.107325 2.000000 + -0.035067 0.052370 0.117255 2.000000 + -0.003543 0.093275 0.144094 1.000000 + 0.028519 0.103829 0.154024 2.000000 + 0.060582 0.114383 0.163954 2.000000 + 0.092644 0.124937 0.173884 2.000000 + + + +-------------------------------------------------------------------------------------------------------- + + + + + Dimension of arrays: + k-points NKPTS = 128 k-points in BZ NKDIM = 128 number of bands NBANDS= 40 + number of dos NEDOS = 301 number of ions NIONS = 14 + non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 + total plane-waves NPLWV = 50400 + max r-space proj IRMAX = 1 max aug-charges IRDMAX= 6168 + dimension x,y,z NGX = 30 NGY = 40 NGZ = 42 + dimension x,y,z NGXF= 60 NGYF= 80 NGZF= 84 + support grid NGXF= 60 NGYF= 80 NGZF= 84 + ions per type = 1 1 1 1 2 1 2 1 2 2 + + NGX,Y,Z is equivalent to a cutoff of 11.29, 11.40, 11.19 a.u. + NGXF,Y,Z is equivalent to a cutoff of 22.57, 22.80, 22.38 a.u. + + SYSTEM = unknown system + POSCAR = B8 O6 + + Startparameter for this run: + NWRITE = 2 write-flag & timer + PREC = accura normal or accurate (medium, high low for compatibility) + ISTART = 0 job : 0-new 1-cont 2-samecut + ICHARG = 2 charge: 1-file 2-atom 10-const + ISPIN = 1 spin polarized calculation? + LNONCOLLINEAR = F non collinear calculations + LSORBIT = F spin-orbit coupling + INIWAV = 1 electr: 0-lowe 1-rand 2-diag + LASPH = F aspherical Exc in radial PAW + METAGGA= F non-selfconsistent MetaGGA calc. + + Electronic Relaxation 1 + ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 7.21 9.51 10.18*2*pi/ulx,y,z + ENINI = 400.0 initial cutoff + ENAUG = 605.4 eV augmentation charge cutoff + NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps + EDIFF = 0.1E-03 stopping-criterion for ELM + LREAL = F real-space projection + NLSPLINE = F spline interpolate recip. space projectors + LCOMPAT= F compatible to vasp.4.4 + GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 + LMAXPAW = -100 max onsite density + LMAXMIX = 2 max onsite mixed and CHGCAR + VOSKOWN= 0 Vosko Wilk Nusair interpolation + ROPT = 0.00000 0.00000 0.00000 0.00000 + ROPT = 0.00000 0.00000 0.00000 0.00000 + ROPT = 0.00000 0.00000 + Ionic relaxation + EDIFFG = 0.1E-02 stopping-criterion for IOM + NSW = 50 number of steps for IOM + NBLOCK = 1; KBLOCK = 50 inner block; outer block + IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG + NFREE = 1 steps in history (QN), initial steepest desc. (CG) + ISIF = 3 stress and relaxation + IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb + ISYM = 2 0-nonsym 1-usesym 2-fastsym + LCORR = T Harris-Foulkes like correction to forces + + POTIM = 0.5000 time-step for ionic-motion + TEIN = 0.0 initial temperature + TEBEG = 0.0; TEEND = 0.0 temperature during run + SMASS = -3.00 Nose mass-parameter (am) + estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps =****** mass= -0.446E-27a.u. + SCALEE = 1.0000 scale energy and forces + NPACO = 256; APACO = 16.0 distance and # of slots for P.C. + PSTRESS= 0.0 pullay stress + + Mass of Ions in am + POMASS = 10.81 16.00 10.81 16.00 10.81 16.00 10.81 16.00 + POMASS = 10.81 16.00 + Ionic Valenz + ZVAL = 3.00 6.00 3.00 6.00 3.00 6.00 3.00 6.00 + ZVAL = 3.00 6.00 + Atomic Wigner-Seitz radii + RWIGS = -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 + RWIGS = -1.00 -1.00 + virtual crystal weights + VCA = 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 + VCA = 1.00 1.00 + NELECT = 60.0000 total number of electrons + NUPDOWN= -1.0000 fix difference up-down + + DOS related values: + EMIN = 10.00; EMAX =-10.00 energy-range for DOS + EFERMI = 0.00 + ISMEAR = 2; SIGMA = 0.10 broadening in eV -4-tet -1-fermi 0-gaus + + Electronic relaxation 2 (details) + IALGO = 68 algorithm + LDIAG = T sub-space diagonalisation (order eigenvalues) + LSUBROT= F optimize rotation matrix (better conditioning) + TURBO = 0 0=normal 1=particle mesh + IRESTART = 0 0=no restart 2=restart with 2 vectors + NREBOOT = 0 no. of reboots + NMIN = 0 reboot dimension + EREF = 0.00 reference energy to select bands + IMIX = 4 mixing-type and parameters + AMIX = 0.40; BMIX = 1.00 + AMIX_MAG = 1.60; BMIX_MAG = 1.00 + AMIN = 0.10 + WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 + + Intra band minimization: + WEIMIN = 0.0010 energy-eigenvalue tresh-hold + EBREAK = 0.63E-06 absolut break condition + DEPER = 0.30 relativ break condition + + TIME = 0.40 timestep for ELM + + volume/ion in A,a.u. = 9.41 63.47 + Fermi-wavevector in a.u.,A,eV,Ry = 1.259758 2.380597 21.592304 1.586990 + Thomas-Fermi vector in A = 2.393301 + + Write flags + LWAVE = F write WAVECAR + LDOWNSAMPLE = F k-point downsampling of WAVECAR + LCHARG = F write CHGCAR + LVTOT = F write LOCPOT, total local potential + LVHAR = F write LOCPOT, Hartree potential only + LELF = F write electronic localiz. function (ELF) + LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes + + + Dipole corrections + LMONO = F monopole corrections only (constant potential shift) + LDIPOL = F correct potential (dipole corrections) + IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions + EPSILON= 1.0000000 bulk dielectric constant + + Exchange correlation treatment: + GGA = -- GGA type + LEXCH = 8 internal setting for exchange type + VOSKOWN= 0 Vosko Wilk Nusair interpolation + LHFCALC = F Hartree Fock is set to + LHFONE = F Hartree Fock one center treatment + AEXX = 0.0000 exact exchange contribution + + Linear response parameters + LEPSILON= F determine dielectric tensor + LRPA = F only Hartree local field effects (RPA) + LNABLA = F use nabla operator in PAW spheres + LVEL = F velocity operator in full k-point grid + LINTERFAST= F fast interpolation + KINTER = 0 interpolate to denser k-point grid + CSHIFT =0.1000 complex shift for real part using Kramers Kronig + OMEGAMAX= -1.0 maximum frequency + DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate + RTIME = -0.100 relaxation time in fs + (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) + DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time + + Orbital magnetization related: + ORBITALMAG= F switch on orbital magnetization + LCHIMAG = F perturbation theory with respect to B field + DQ = 0.001000 dq finite difference perturbation B field + LLRAUG = F two centre corrections for induced B field + + + +-------------------------------------------------------------------------------------------------------- + + + conjugate gradient relaxation of ions + charge density and potential will be updated during run + non-spin polarized calculation + RMM-DIIS sequential band-by-band and + variant of blocked Davidson during initial phase + perform sub-space diagonalisation + before iterative eigenvector-optimisation + modified Broyden-mixing scheme, WC = 100.0 + initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 + Hartree-type preconditioning will be used + using additional bands 10 + reciprocal scheme for non local part + use partial core corrections + calculate Harris-corrections to forces + (improved forces if not selfconsistent) + use gradient corrections + use of overlap-Matrix (Vanderbilt PP) + Methfessel and Paxton Order N= 2 SIGMA = 0.10 + + +-------------------------------------------------------------------------------------------------------- + + + energy-cutoff : 400.00 + volume of cell : 131.68 + direct lattice vectors reciprocal lattice vectors + 4.418435921 0.027679122 0.090712973 0.224434578 0.073877482 0.069508631 + -1.775881258 5.553825896 -0.168806523 -0.003223805 0.182109000 0.101457996 + -0.679814393 -3.027914509 5.413263773 -0.003861502 0.004440859 0.186730497 + + length of vectors + 4.419453695 5.833286550 6.239698595 0.246292939 0.208489342 0.186823208 + + + + k-points in units of 2pi/SCALE and weight: Automatic mesh + 0.00000000 0.00000000 0.00000000 0.004 + 0.03206208 0.01055393 0.00992980 0.008 + 0.06412417 0.02110785 0.01985961 0.008 + 0.09618625 0.03166178 0.02978941 0.008 + -0.00053730 0.03035150 0.01690967 0.008 + 0.03152478 0.04090543 0.02683947 0.008 + 0.06358686 0.05145935 0.03676927 0.008 + 0.09564895 0.06201328 0.04669908 0.008 + -0.09672355 -0.00131028 -0.01287975 0.008 + -0.06466147 0.00924365 -0.00294994 0.008 + -0.03259938 0.01979757 0.00697986 0.008 + -0.00107460 0.06070300 0.03381933 0.008 + 0.03098748 0.07125693 0.04374914 0.008 + 0.06304956 0.08181085 0.05367894 0.008 + 0.09511165 0.09236478 0.06360875 0.008 + -0.09726085 0.02904122 0.00402992 0.008 + -0.06519877 0.03959515 0.01395972 0.008 + -0.03313668 0.05014907 0.02388953 0.008 + -0.00161190 0.09105450 0.05072900 0.004 + 0.03045018 0.10160843 0.06065880 0.008 + 0.06251226 0.11216235 0.07058861 0.008 + 0.09457435 0.12271628 0.08051841 0.008 + -0.00064358 0.00074014 0.03112175 0.008 + 0.03141850 0.01129407 0.04105155 0.008 + 0.06348058 0.02184800 0.05098136 0.008 + 0.09554266 0.03240192 0.06091116 0.008 + -0.09682983 -0.03092163 0.00133234 0.008 + -0.06476775 -0.02036771 0.01126214 0.008 + -0.03270567 -0.00981378 0.02119195 0.008 + -0.00118088 0.03109164 0.04803142 0.008 + 0.03088120 0.04164557 0.05796122 0.008 + 0.06294328 0.05219950 0.06789102 0.008 + 0.09500536 0.06275342 0.07782083 0.008 + -0.09736713 -0.00057013 0.01824200 0.008 + -0.06530505 0.00998379 0.02817181 0.008 + -0.03324297 0.02053772 0.03810161 0.008 + -0.00171819 0.06144314 0.06494108 0.008 + 0.03034390 0.07199707 0.07487089 0.008 + 0.06240598 0.08255099 0.08480069 0.008 + 0.09446806 0.09310492 0.09473049 0.008 + -0.09790443 0.02978137 0.03515167 0.008 + -0.06584235 0.04033529 0.04508147 0.008 + -0.03378027 0.05088922 0.05501128 0.008 + -0.00225549 0.09179464 0.08185075 0.008 + 0.02980660 0.10234857 0.09178055 0.008 + 0.06186868 0.11290249 0.10171036 0.008 + 0.09393076 0.12345642 0.11164016 0.008 + -0.09844173 0.06013287 0.05206133 0.008 + -0.06637965 0.07068679 0.06199114 0.008 + -0.03431757 0.08124072 0.07192094 0.008 + 0.00043102 -0.05996286 -0.00269758 0.008 + 0.03249310 -0.04940893 0.00723222 0.008 + 0.06455518 -0.03885500 0.01716203 0.008 + 0.09661727 -0.02830108 0.02709183 0.008 + -0.09575523 -0.09162463 -0.03248700 0.008 + -0.06369315 -0.08107071 -0.02255719 0.008 + -0.03163106 -0.07051678 -0.01262739 0.008 + -0.00010628 -0.02961136 0.01421208 0.008 + 0.03195580 -0.01905743 0.02414189 0.008 + 0.06401788 -0.00850350 0.03407169 0.008 + 0.09607996 0.00205042 0.04400150 0.008 + -0.09629253 -0.06127313 -0.01557733 0.008 + -0.06423045 -0.05071921 -0.00564753 0.008 + -0.03216837 -0.04016528 0.00428228 0.008 + -0.00128717 0.00148029 0.06224350 0.008 + 0.03077492 0.01203421 0.07217330 0.008 + 0.06283700 0.02258814 0.08210311 0.008 + 0.09489908 0.03314206 0.09203291 0.008 + -0.09747341 -0.03018149 0.03245409 0.008 + -0.06541133 -0.01962757 0.04238389 0.008 + -0.03334925 -0.00907364 0.05231369 0.008 + -0.00182447 0.03183179 0.07915317 0.008 + 0.03023761 0.04238571 0.08908297 0.008 + 0.06229970 0.05293964 0.09901277 0.008 + 0.09436178 0.06349356 0.10894258 0.008 + -0.09801072 0.00017001 0.04936375 0.008 + -0.06594863 0.01072393 0.05929356 0.008 + -0.03388655 0.02127786 0.06922336 0.008 + -0.00236177 0.06218329 0.09606283 0.008 + 0.02970031 0.07273721 0.10599264 0.008 + 0.06176240 0.08329114 0.11592244 0.008 + 0.09382448 0.09384506 0.12585224 0.008 + -0.09854802 0.03052151 0.06627342 0.008 + -0.06648593 0.04107543 0.07620322 0.008 + -0.03442385 0.05162936 0.08613303 0.008 + -0.00289907 0.09253479 0.11297250 0.008 + 0.02916301 0.10308871 0.12290230 0.008 + 0.06122510 0.11364264 0.13283211 0.008 + 0.09328718 0.12419656 0.14276191 0.008 + -0.09908532 0.06087301 0.08318308 0.008 + -0.06702323 0.07142693 0.09311289 0.008 + -0.03496115 0.08198086 0.10304269 0.008 + -0.00021257 -0.05922271 0.02842417 0.008 + 0.03184952 -0.04866879 0.03835397 0.008 + 0.06391160 -0.03811486 0.04828378 0.008 + 0.09597368 -0.02756094 0.05821358 0.008 + -0.09639881 -0.09088449 -0.00136525 0.008 + -0.06433673 -0.08033057 0.00856456 0.008 + -0.03227465 -0.06977664 0.01849436 0.008 + -0.00074987 -0.02887121 0.04533383 0.008 + 0.03131222 -0.01831729 0.05526364 0.008 + 0.06337430 -0.00776336 0.06519344 0.008 + 0.09543638 0.00279056 0.07512325 0.008 + -0.09693611 -0.06053299 0.01554442 0.008 + -0.06487403 -0.04997907 0.02547422 0.008 + -0.03281195 -0.03942514 0.03540403 0.008 + -0.00193075 0.00222043 0.09336525 0.004 + 0.03013133 0.01277436 0.10329505 0.008 + 0.06219341 0.02332828 0.11322486 0.008 + 0.09425550 0.03388221 0.12315466 0.008 + -0.00246805 0.03257193 0.11027491 0.008 + 0.02959403 0.04312586 0.12020472 0.008 + 0.06165611 0.05367978 0.13013452 0.008 + 0.09371820 0.06423371 0.14006433 0.008 + -0.09865430 0.00091015 0.08048550 0.008 + -0.06659222 0.01146408 0.09041531 0.008 + -0.03453013 0.02201800 0.10034511 0.008 + -0.00300535 0.06292343 0.12718458 0.008 + 0.02905673 0.07347736 0.13711439 0.008 + 0.06111881 0.08403128 0.14704419 0.008 + 0.09318090 0.09458521 0.15697399 0.008 + -0.09919160 0.03126165 0.09739517 0.008 + -0.06712952 0.04181558 0.10732497 0.008 + -0.03506743 0.05236950 0.11725478 0.008 + -0.00354265 0.09327493 0.14409425 0.004 + 0.02851943 0.10382886 0.15402405 0.008 + 0.06058151 0.11438278 0.16395386 0.008 + 0.09264359 0.12493671 0.17388366 0.008 + + k-points in reciprocal lattice and weights: Automatic mesh + 0.00000000 0.00000000 0.00000000 0.004 + 0.14285714 0.00000000 0.00000000 0.008 + 0.28571429 0.00000000 0.00000000 0.008 + 0.42857143 0.00000000 0.00000000 0.008 + 0.00000000 0.16666667 0.00000000 0.008 + 0.14285714 0.16666667 0.00000000 0.008 + 0.28571429 0.16666667 0.00000000 0.008 + 0.42857143 0.16666667 0.00000000 0.008 + -0.42857143 0.16666667 0.00000000 0.008 + -0.28571429 0.16666667 0.00000000 0.008 + -0.14285714 0.16666667 0.00000000 0.008 + 0.00000000 0.33333333 0.00000000 0.008 + 0.14285714 0.33333333 0.00000000 0.008 + 0.28571429 0.33333333 0.00000000 0.008 + 0.42857143 0.33333333 0.00000000 0.008 + -0.42857143 0.33333333 0.00000000 0.008 + -0.28571429 0.33333333 0.00000000 0.008 + -0.14285714 0.33333333 0.00000000 0.008 + 0.00000000 0.50000000 0.00000000 0.004 + 0.14285714 0.50000000 0.00000000 0.008 + 0.28571429 0.50000000 0.00000000 0.008 + 0.42857143 0.50000000 0.00000000 0.008 + 0.00000000 0.00000000 0.16666667 0.008 + 0.14285714 0.00000000 0.16666667 0.008 + 0.28571429 0.00000000 0.16666667 0.008 + 0.42857143 0.00000000 0.16666667 0.008 + -0.42857143 0.00000000 0.16666667 0.008 + -0.28571429 0.00000000 0.16666667 0.008 + -0.14285714 0.00000000 0.16666667 0.008 + 0.00000000 0.16666667 0.16666667 0.008 + 0.14285714 0.16666667 0.16666667 0.008 + 0.28571429 0.16666667 0.16666667 0.008 + 0.42857143 0.16666667 0.16666667 0.008 + -0.42857143 0.16666667 0.16666667 0.008 + -0.28571429 0.16666667 0.16666667 0.008 + -0.14285714 0.16666667 0.16666667 0.008 + 0.00000000 0.33333333 0.16666667 0.008 + 0.14285714 0.33333333 0.16666667 0.008 + 0.28571429 0.33333333 0.16666667 0.008 + 0.42857143 0.33333333 0.16666667 0.008 + -0.42857143 0.33333333 0.16666667 0.008 + -0.28571429 0.33333333 0.16666667 0.008 + -0.14285714 0.33333333 0.16666667 0.008 + 0.00000000 0.50000000 0.16666667 0.008 + 0.14285714 0.50000000 0.16666667 0.008 + 0.28571429 0.50000000 0.16666667 0.008 + 0.42857143 0.50000000 0.16666667 0.008 + -0.42857143 0.50000000 0.16666667 0.008 + -0.28571429 0.50000000 0.16666667 0.008 + -0.14285714 0.50000000 0.16666667 0.008 + 0.00000000 -0.33333333 0.16666667 0.008 + 0.14285714 -0.33333333 0.16666667 0.008 + 0.28571429 -0.33333333 0.16666667 0.008 + 0.42857143 -0.33333333 0.16666667 0.008 + -0.42857143 -0.33333333 0.16666667 0.008 + -0.28571429 -0.33333333 0.16666667 0.008 + -0.14285714 -0.33333333 0.16666667 0.008 + 0.00000000 -0.16666667 0.16666667 0.008 + 0.14285714 -0.16666667 0.16666667 0.008 + 0.28571429 -0.16666667 0.16666667 0.008 + 0.42857143 -0.16666667 0.16666667 0.008 + -0.42857143 -0.16666667 0.16666667 0.008 + -0.28571429 -0.16666667 0.16666667 0.008 + -0.14285714 -0.16666667 0.16666667 0.008 + 0.00000000 0.00000000 0.33333333 0.008 + 0.14285714 0.00000000 0.33333333 0.008 + 0.28571429 0.00000000 0.33333333 0.008 + 0.42857143 0.00000000 0.33333333 0.008 + -0.42857143 0.00000000 0.33333333 0.008 + -0.28571429 0.00000000 0.33333333 0.008 + -0.14285714 0.00000000 0.33333333 0.008 + 0.00000000 0.16666667 0.33333333 0.008 + 0.14285714 0.16666667 0.33333333 0.008 + 0.28571429 0.16666667 0.33333333 0.008 + 0.42857143 0.16666667 0.33333333 0.008 + -0.42857143 0.16666667 0.33333333 0.008 + -0.28571429 0.16666667 0.33333333 0.008 + -0.14285714 0.16666667 0.33333333 0.008 + 0.00000000 0.33333333 0.33333333 0.008 + 0.14285714 0.33333333 0.33333333 0.008 + 0.28571429 0.33333333 0.33333333 0.008 + 0.42857143 0.33333333 0.33333333 0.008 + -0.42857143 0.33333333 0.33333333 0.008 + -0.28571429 0.33333333 0.33333333 0.008 + -0.14285714 0.33333333 0.33333333 0.008 + 0.00000000 0.50000000 0.33333333 0.008 + 0.14285714 0.50000000 0.33333333 0.008 + 0.28571429 0.50000000 0.33333333 0.008 + 0.42857143 0.50000000 0.33333333 0.008 + -0.42857143 0.50000000 0.33333333 0.008 + -0.28571429 0.50000000 0.33333333 0.008 + -0.14285714 0.50000000 0.33333333 0.008 + 0.00000000 -0.33333333 0.33333333 0.008 + 0.14285714 -0.33333333 0.33333333 0.008 + 0.28571429 -0.33333333 0.33333333 0.008 + 0.42857143 -0.33333333 0.33333333 0.008 + -0.42857143 -0.33333333 0.33333333 0.008 + -0.28571429 -0.33333333 0.33333333 0.008 + -0.14285714 -0.33333333 0.33333333 0.008 + 0.00000000 -0.16666667 0.33333333 0.008 + 0.14285714 -0.16666667 0.33333333 0.008 + 0.28571429 -0.16666667 0.33333333 0.008 + 0.42857143 -0.16666667 0.33333333 0.008 + -0.42857143 -0.16666667 0.33333333 0.008 + -0.28571429 -0.16666667 0.33333333 0.008 + -0.14285714 -0.16666667 0.33333333 0.008 + 0.00000000 0.00000000 0.50000000 0.004 + 0.14285714 0.00000000 0.50000000 0.008 + 0.28571429 0.00000000 0.50000000 0.008 + 0.42857143 0.00000000 0.50000000 0.008 + 0.00000000 0.16666667 0.50000000 0.008 + 0.14285714 0.16666667 0.50000000 0.008 + 0.28571429 0.16666667 0.50000000 0.008 + 0.42857143 0.16666667 0.50000000 0.008 + -0.42857143 0.16666667 0.50000000 0.008 + -0.28571429 0.16666667 0.50000000 0.008 + -0.14285714 0.16666667 0.50000000 0.008 + 0.00000000 0.33333333 0.50000000 0.008 + 0.14285714 0.33333333 0.50000000 0.008 + 0.28571429 0.33333333 0.50000000 0.008 + 0.42857143 0.33333333 0.50000000 0.008 + -0.42857143 0.33333333 0.50000000 0.008 + -0.28571429 0.33333333 0.50000000 0.008 + -0.14285714 0.33333333 0.50000000 0.008 + 0.00000000 0.50000000 0.50000000 0.004 + 0.14285714 0.50000000 0.50000000 0.008 + 0.28571429 0.50000000 0.50000000 0.008 + 0.42857143 0.50000000 0.50000000 0.008 + + position of ions in fractional coordinates (direct lattice) + 0.99983605 0.90384909 0.83938552 + 0.72781847 0.96186299 0.82534827 + 0.16754100 0.55601349 0.50648126 + 0.20122201 0.94777443 0.03181418 + 0.33571174 0.37160672 0.59140742 + 0.19469245 0.01560584 0.51606486 + 0.64023977 0.40097010 0.53667590 + 0.04981457 0.56354175 0.13102488 + 0.58977299 0.10830304 0.46496569 + 0.13218466 0.44311618 0.26189958 + 0.29580309 0.87748310 0.20681433 + 0.69199844 0.14579105 0.75340655 + 0.76303714 0.41213039 0.94122286 + 0.10330663 0.81941982 0.60836171 + + position of ions in cartesian coordinates (Angst): + 2.24195650 2.50590746 4.48193770 + 0.94658119 2.86308097 4.37148173 + -0.59145801 1.55905757 2.66305608 + -0.81567603 5.17301319 0.03048149 + 0.42134413 0.28240014 3.16916812 + 0.48169369 -1.47053925 2.80862196 + 1.75194308 0.61963069 2.89555987 + -0.86975336 2.73445945 0.61866153 + 2.09745044 -0.79005574 2.55219972 + -0.38091539 1.67163935 1.35492148 + -0.39191415 4.25535983 0.99824881 + 2.28646654 -1.45239860 4.11655115 + 1.99967920 -0.53992171 5.09473469 + -1.41231161 2.71170719 3.16427026 + + + +-------------------------------------------------------------------------------------------------------- + + + k-point 1 : 0.0000 0.0000 0.0000 plane waves: 2391 + k-point 2 : 0.1429 0.0000 0.0000 plane waves: 2393 + k-point 3 : 0.2857 0.0000 0.0000 plane waves: 2395 + k-point 4 : 0.4286 0.0000 0.0000 plane waves: 2411 + k-point 5 : 0.0000 0.1667 0.0000 plane waves: 2381 + k-point 6 : 0.1429 0.1667 0.0000 plane waves: 2394 + k-point 7 : 0.2857 0.1667 0.0000 plane waves: 2392 + k-point 8 : 0.4286 0.1667 0.0000 plane waves: 2400 + k-point 9 : -0.4286 0.1667 0.0000 plane waves: 2394 + k-point 10 : -0.2857 0.1667 0.0000 plane waves: 2390 + k-point 11 : -0.1429 0.1667 0.0000 plane waves: 2384 + k-point 12 : 0.0000 0.3333 0.0000 plane waves: 2383 + k-point 13 : 0.1429 0.3333 0.0000 plane waves: 2393 + k-point 14 : 0.2857 0.3333 0.0000 plane waves: 2398 + k-point 15 : 0.4286 0.3333 0.0000 plane waves: 2398 + k-point 16 : -0.4286 0.3333 0.0000 plane waves: 2397 + k-point 17 : -0.2857 0.3333 0.0000 plane waves: 2391 + k-point 18 : -0.1429 0.3333 0.0000 plane waves: 2378 + k-point 19 : 0.0000 0.5000 0.0000 plane waves: 2378 + k-point 20 : 0.1429 0.5000 0.0000 plane waves: 2384 + k-point 21 : 0.2857 0.5000 0.0000 plane waves: 2386 + k-point 22 : 0.4286 0.5000 0.0000 plane waves: 2386 + k-point 23 : 0.0000 0.0000 0.1667 plane waves: 2389 + k-point 24 : 0.1429 0.0000 0.1667 plane waves: 2391 + k-point 25 : 0.2857 0.0000 0.1667 plane waves: 2390 + k-point 26 : 0.4286 0.0000 0.1667 plane waves: 2408 + k-point 27 : -0.4286 0.0000 0.1667 plane waves: 2402 + k-point 28 : -0.2857 0.0000 0.1667 plane waves: 2380 + k-point 29 : -0.1429 0.0000 0.1667 plane waves: 2395 + k-point 30 : 0.0000 0.1667 0.1667 plane waves: 2393 + k-point 31 : 0.1429 0.1667 0.1667 plane waves: 2407 + k-point 32 : 0.2857 0.1667 0.1667 plane waves: 2399 + k-point 33 : 0.4286 0.1667 0.1667 plane waves: 2402 + k-point 34 : -0.4286 0.1667 0.1667 plane waves: 2395 + k-point 35 : -0.2857 0.1667 0.1667 plane waves: 2387 + k-point 36 : -0.1429 0.1667 0.1667 plane waves: 2377 + k-point 37 : 0.0000 0.3333 0.1667 plane waves: 2392 + k-point 38 : 0.1429 0.3333 0.1667 plane waves: 2390 + k-point 39 : 0.2857 0.3333 0.1667 plane waves: 2385 + k-point 40 : 0.4286 0.3333 0.1667 plane waves: 2391 + k-point 41 : -0.4286 0.3333 0.1667 plane waves: 2388 + k-point 42 : -0.2857 0.3333 0.1667 plane waves: 2394 + k-point 43 : -0.1429 0.3333 0.1667 plane waves: 2376 + k-point 44 : 0.0000 0.5000 0.1667 plane waves: 2383 + k-point 45 : 0.1429 0.5000 0.1667 plane waves: 2374 + k-point 46 : 0.2857 0.5000 0.1667 plane waves: 2389 + k-point 47 : 0.4286 0.5000 0.1667 plane waves: 2379 + k-point 48 : -0.4286 0.5000 0.1667 plane waves: 2393 + k-point 49 : -0.2857 0.5000 0.1667 plane waves: 2386 + k-point 50 : -0.1429 0.5000 0.1667 plane waves: 2375 + k-point 51 : 0.0000-0.3333 0.1667 plane waves: 2389 + k-point 52 : 0.1429-0.3333 0.1667 plane waves: 2393 + k-point 53 : 0.2857-0.3333 0.1667 plane waves: 2387 + k-point 54 : 0.4286-0.3333 0.1667 plane waves: 2394 + k-point 55 : -0.4286-0.3333 0.1667 plane waves: 2391 + k-point 56 : -0.2857-0.3333 0.1667 plane waves: 2404 + k-point 57 : -0.1429-0.3333 0.1667 plane waves: 2392 + k-point 58 : 0.0000-0.1667 0.1667 plane waves: 2396 + k-point 59 : 0.1429-0.1667 0.1667 plane waves: 2385 + k-point 60 : 0.2857-0.1667 0.1667 plane waves: 2389 + k-point 61 : 0.4286-0.1667 0.1667 plane waves: 2395 + k-point 62 : -0.4286-0.1667 0.1667 plane waves: 2403 + k-point 63 : -0.2857-0.1667 0.1667 plane waves: 2393 + k-point 64 : -0.1429-0.1667 0.1667 plane waves: 2390 + k-point 65 : 0.0000 0.0000 0.3333 plane waves: 2393 + k-point 66 : 0.1429 0.0000 0.3333 plane waves: 2403 + k-point 67 : 0.2857 0.0000 0.3333 plane waves: 2400 + k-point 68 : 0.4286 0.0000 0.3333 plane waves: 2400 + k-point 69 : -0.4286 0.0000 0.3333 plane waves: 2395 + k-point 70 : -0.2857 0.0000 0.3333 plane waves: 2397 + k-point 71 : -0.1429 0.0000 0.3333 plane waves: 2390 + k-point 72 : 0.0000 0.1667 0.3333 plane waves: 2396 + k-point 73 : 0.1429 0.1667 0.3333 plane waves: 2405 + k-point 74 : 0.2857 0.1667 0.3333 plane waves: 2395 + k-point 75 : 0.4286 0.1667 0.3333 plane waves: 2399 + k-point 76 : -0.4286 0.1667 0.3333 plane waves: 2396 + k-point 77 : -0.2857 0.1667 0.3333 plane waves: 2387 + k-point 78 : -0.1429 0.1667 0.3333 plane waves: 2385 + k-point 79 : 0.0000 0.3333 0.3333 plane waves: 2388 + k-point 80 : 0.1429 0.3333 0.3333 plane waves: 2393 + k-point 81 : 0.2857 0.3333 0.3333 plane waves: 2387 + k-point 82 : 0.4286 0.3333 0.3333 plane waves: 2387 + k-point 83 : -0.4286 0.3333 0.3333 plane waves: 2386 + k-point 84 : -0.2857 0.3333 0.3333 plane waves: 2387 + k-point 85 : -0.1429 0.3333 0.3333 plane waves: 2385 + k-point 86 : 0.0000 0.5000 0.3333 plane waves: 2388 + k-point 87 : 0.1429 0.5000 0.3333 plane waves: 2381 + k-point 88 : 0.2857 0.5000 0.3333 plane waves: 2382 + k-point 89 : 0.4286 0.5000 0.3333 plane waves: 2376 + k-point 90 : -0.4286 0.5000 0.3333 plane waves: 2387 + k-point 91 : -0.2857 0.5000 0.3333 plane waves: 2399 + k-point 92 : -0.1429 0.5000 0.3333 plane waves: 2398 + k-point 93 : 0.0000-0.3333 0.3333 plane waves: 2398 + k-point 94 : 0.1429-0.3333 0.3333 plane waves: 2395 + k-point 95 : 0.2857-0.3333 0.3333 plane waves: 2388 + k-point 96 : 0.4286-0.3333 0.3333 plane waves: 2391 + k-point 97 : -0.4286-0.3333 0.3333 plane waves: 2399 + k-point 98 : -0.2857-0.3333 0.3333 plane waves: 2398 + k-point 99 : -0.1429-0.3333 0.3333 plane waves: 2387 + k-point ** : 0.0000-0.1667 0.3333 plane waves: 2403 + k-point ** : 0.1429-0.1667 0.3333 plane waves: 2391 + k-point ** : 0.2857-0.1667 0.3333 plane waves: 2384 + k-point ** : 0.4286-0.1667 0.3333 plane waves: 2398 + k-point ** : -0.4286-0.1667 0.3333 plane waves: 2396 + k-point ** : -0.2857-0.1667 0.3333 plane waves: 2392 + k-point ** : -0.1429-0.1667 0.3333 plane waves: 2404 + k-point ** : 0.0000 0.0000 0.5000 plane waves: 2400 + k-point ** : 0.1429 0.0000 0.5000 plane waves: 2391 + k-point ** : 0.2857 0.0000 0.5000 plane waves: 2396 + k-point ** : 0.4286 0.0000 0.5000 plane waves: 2399 + k-point ** : 0.0000 0.1667 0.5000 plane waves: 2395 + k-point ** : 0.1429 0.1667 0.5000 plane waves: 2391 + k-point ** : 0.2857 0.1667 0.5000 plane waves: 2406 + k-point ** : 0.4286 0.1667 0.5000 plane waves: 2398 + k-point ** : -0.4286 0.1667 0.5000 plane waves: 2386 + k-point ** : -0.2857 0.1667 0.5000 plane waves: 2399 + k-point ** : -0.1429 0.1667 0.5000 plane waves: 2387 + k-point ** : 0.0000 0.3333 0.5000 plane waves: 2395 + k-point ** : 0.1429 0.3333 0.5000 plane waves: 2397 + k-point ** : 0.2857 0.3333 0.5000 plane waves: 2397 + k-point ** : 0.4286 0.3333 0.5000 plane waves: 2387 + k-point ** : -0.4286 0.3333 0.5000 plane waves: 2391 + k-point ** : -0.2857 0.3333 0.5000 plane waves: 2385 + k-point ** : -0.1429 0.3333 0.5000 plane waves: 2395 + k-point ** : 0.0000 0.5000 0.5000 plane waves: 2386 + k-point ** : 0.1429 0.5000 0.5000 plane waves: 2394 + k-point ** : 0.2857 0.5000 0.5000 plane waves: 2390 + k-point ** : 0.4286 0.5000 0.5000 plane waves: 2392 + + maximum and minimum number of plane-waves per node : 622 576 + + maximum number of plane-waves: 2411 + maximum index in each direction: + IXMAX= 7 IYMAX= 9 IZMAX= 10 + IXMIN= -7 IYMIN= -10 IZMIN= -10 + + + parallel 3D FFT for wavefunctions: + minimum data exchange during FFTs selected (reduces bandwidth) + parallel 3D FFT for charge: + minimum data exchange during FFTs selected (reduces bandwidth) + + + total amount of memory used by VASP MPI-rank0 99022. kBytes +======================================================================= + + base : 30000. kBytes + nonl-proj : 50600. kBytes + fftplans : 1305. kBytes + grid : 3834. kBytes + one-center: 12. kBytes + wavefun : 13271. kBytes + + INWAV: cpu time 0.0000: real time 0.0000 + Broyden mixing: mesh for mixing (old mesh) + NGX = 15 NGY = 19 NGZ = 21 + (NGX = 60 NGY = 80 NGZ = 84) + gives a total of 5985 points + + initial charge density was supplied: + charge density of overlapping atoms calculated + number of electron 60.0000000 magnetization + keeping initial charge density in first step + + +-------------------------------------------------------------------------------------------------------- + + + Maximum index for augmentation-charges 385 (set IRDMAX) + + +-------------------------------------------------------------------------------------------------------- + + + First call to EWALD: gamma= 0.348 + Maximum number of real-space cells 3x 3x 3 + Maximum number of reciprocal cells 2x 3x 3 + + FEWALD: cpu time 0.0024: real time 0.0026 + + +--------------------------------------- Iteration 1( 1) --------------------------------------- + + + POTLOK: cpu time 0.0486: real time 0.0507 + SETDIJ: cpu time 0.0037: real time 0.0037 + EDDAV: cpu time 3.9920: real time 4.0057 + DOS: cpu time 0.0072: real time 0.0072 + -------------------------------------------- + LOOP: cpu time 4.0515: real time 4.0673 + + eigenvalue-minimisations : 10240 + total energy-change (2. order) : 0.2630383E+03 (-0.2764715E+04) + number of electron 60.0000000 magnetization + augmentation part 60.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 146.90699857 + Ewald energy TEWEN = -2087.53862760 + -Hartree energ DENC = -1056.60076398 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 224.05028418 + PAW double counting = 2427.29578539 -2431.24524980 + entropy T*S EENTRO = -0.00017706 + eigenvalues EBANDS = -122.75551221 + atomic energy EATOM = 3162.92556708 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = 263.03830454 eV + + energy without entropy = 263.03848160 energy(sigma->0) = 263.03834881 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 2) --------------------------------------- + + + EDDAV: cpu time 4.6638: real time 4.7403 + DOS: cpu time 0.0071: real time 0.0072 + -------------------------------------------- + LOOP: cpu time 4.6709: real time 4.7475 + + eigenvalue-minimisations : 12824 + total energy-change (2. order) :-0.3499719E+03 (-0.3375392E+03) + number of electron 60.0000000 magnetization + augmentation part 60.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 146.90699857 + Ewald energy TEWEN = -2087.53862760 + -Hartree energ DENC = -1056.60076398 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 224.05028418 + PAW double counting = 2427.29578539 -2431.24524980 + entropy T*S EENTRO = 0.00003039 + eigenvalues EBANDS = -472.72765627 + atomic energy EATOM = 3162.92556708 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -86.93363207 eV + + energy without entropy = -86.93366246 energy(sigma->0) = -86.93363967 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 3) --------------------------------------- + + + EDDAV: cpu time 4.5573: real time 4.6069 + DOS: cpu time 0.0073: real time 0.0075 + -------------------------------------------- + LOOP: cpu time 4.5646: real time 4.6144 + + eigenvalue-minimisations : 12336 + total energy-change (2. order) :-0.1977494E+02 (-0.1961238E+02) + number of electron 60.0000000 magnetization + augmentation part 60.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 146.90699857 + Ewald energy TEWEN = -2087.53862760 + -Hartree energ DENC = -1056.60076398 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 224.05028418 + PAW double counting = 2427.29578539 -2431.24524980 + entropy T*S EENTRO = 0.00217790 + eigenvalues EBANDS = -492.50474751 + atomic energy EATOM = 3162.92556708 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -106.70857579 eV + + energy without entropy = -106.71075369 energy(sigma->0) = -106.70912027 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 4) --------------------------------------- + + + EDDAV: cpu time 4.7553: real time 4.8543 + DOS: cpu time 0.0074: real time 0.0075 + -------------------------------------------- + LOOP: cpu time 4.7627: real time 4.8618 + + eigenvalue-minimisations : 12792 + total energy-change (2. order) :-0.2779531E+00 (-0.2776537E+00) + number of electron 60.0000000 magnetization + augmentation part 60.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 146.90699857 + Ewald energy TEWEN = -2087.53862760 + -Hartree energ DENC = -1056.60076398 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 224.05028418 + PAW double counting = 2427.29578539 -2431.24524980 + entropy T*S EENTRO = 0.00218491 + eigenvalues EBANDS = -492.78270758 + atomic energy EATOM = 3162.92556708 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -106.98652886 eV + + energy without entropy = -106.98871377 energy(sigma->0) = -106.98707509 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 5) --------------------------------------- + + + EDDAV: cpu time 4.6964: real time 4.7626 + DOS: cpu time 0.0071: real time 0.0073 + CHARGE: cpu time 0.3545: real time 0.3561 + MIXING: cpu time 0.0017: real time 0.0017 + -------------------------------------------- + LOOP: cpu time 5.0598: real time 5.1277 + + eigenvalue-minimisations : 12672 + total energy-change (2. order) :-0.4251493E-02 (-0.4250900E-02) + number of electron 60.0000006 magnetization + augmentation part 4.4686737 magnetization + + Broyden mixing: + rms(total) = 0.18298E+01 rms(broyden)= 0.18283E+01 + rms(prec ) = 0.32945E+01 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 146.90699857 + Ewald energy TEWEN = -2087.53862760 + -Hartree energ DENC = -1056.60076398 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 224.05028418 + PAW double counting = 2427.29578539 -2431.24524980 + entropy T*S EENTRO = 0.00218825 + eigenvalues EBANDS = -492.78696242 + atomic energy EATOM = 3162.92556708 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -106.99078035 eV + + energy without entropy = -106.99296860 energy(sigma->0) = -106.99132742 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 6) --------------------------------------- + + + POTLOK: cpu time 0.0448: real time 0.0465 + SETDIJ: cpu time 0.0036: real time 0.0040 + EDDIAG: cpu time 0.7940: real time 0.7958 + RMM-DIIS: cpu time 3.2860: real time 3.2960 + ORTHCH: cpu time 0.0547: real time 0.0548 + DOS: cpu time 0.0077: real time 0.0077 + CHARGE: cpu time 0.3559: real time 0.3566 + MIXING: cpu time 0.0017: real time 0.0017 + -------------------------------------------- + LOOP: cpu time 4.5484: real time 4.5631 + + eigenvalue-minimisations : 10240 + total energy-change (2. order) : 0.7601924E+01 (-0.2216313E+01) + number of electron 60.0000006 magnetization + augmentation part 3.9282890 magnetization + + Broyden mixing: + rms(total) = 0.78536E+00 rms(broyden)= 0.78495E+00 + rms(prec ) = 0.12502E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1199 + 1.1199 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 146.90699857 + Ewald energy TEWEN = -2087.53862760 + -Hartree energ DENC = -1145.69573028 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 229.73383638 + PAW double counting = 3513.13519406 -3519.04458897 + entropy T*S EENTRO = 0.00062476 + eigenvalues EBANDS = -399.81213054 + atomic energy EATOM = 3162.92556708 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -99.38885655 eV + + energy without entropy = -99.38948131 energy(sigma->0) = -99.38901274 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 7) --------------------------------------- + + + POTLOK: cpu time 0.0428: real time 0.0448 + SETDIJ: cpu time 0.0036: real time 0.0036 + EDDIAG: cpu time 0.7944: real time 0.7961 + RMM-DIIS: cpu time 3.2961: real time 3.3066 + ORTHCH: cpu time 0.0579: real time 0.0584 + DOS: cpu time 0.0077: real time 0.0078 + CHARGE: cpu time 0.3560: real time 0.3568 + MIXING: cpu time 0.0017: real time 0.0017 + -------------------------------------------- + LOOP: cpu time 4.5603: real time 4.5758 + + eigenvalue-minimisations : 10240 + total energy-change (2. order) : 0.8097187E+00 (-0.1586561E+00) + number of electron 60.0000006 magnetization + augmentation part 3.9045046 magnetization + + Broyden mixing: + rms(total) = 0.42025E+00 rms(broyden)= 0.42020E+00 + rms(prec ) = 0.61185E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.6338 + 1.0269 2.2408 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 146.90699857 + Ewald energy TEWEN = -2087.53862760 + -Hartree energ DENC = -1163.06495530 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 230.84918340 + PAW double counting = 4409.87806289 -4416.11302928 + entropy T*S EENTRO = 0.00150037 + eigenvalues EBANDS = -382.42383793 + atomic energy EATOM = 3162.92556708 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -98.57913781 eV + + energy without entropy = -98.58063818 energy(sigma->0) = -98.57951290 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 8) --------------------------------------- + + + POTLOK: cpu time 0.0441: real time 0.0457 + SETDIJ: cpu time 0.0036: real time 0.0039 + EDDIAG: cpu time 0.7935: real time 0.7957 + RMM-DIIS: cpu time 3.2970: real time 3.3076 + ORTHCH: cpu time 0.0537: real time 0.0539 + DOS: cpu time 0.0075: real time 0.0075 + CHARGE: cpu time 0.3573: real time 0.3579 + MIXING: cpu time 0.0016: real time 0.0016 + -------------------------------------------- + LOOP: cpu time 4.5584: real time 4.5738 + + eigenvalue-minimisations : 10240 + total energy-change (2. order) : 0.1326031E+00 (-0.6034512E-01) + number of electron 60.0000006 magnetization + augmentation part 3.9033224 magnetization + + Broyden mixing: + rms(total) = 0.10296E+00 rms(broyden)= 0.10294E+00 + rms(prec ) = 0.14871E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5474 + 2.4067 1.0644 1.1710 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 146.90699857 + Ewald energy TEWEN = -2087.53862760 + -Hartree energ DENC = -1177.13823050 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 231.78206515 + PAW double counting = 5412.41695662 -5418.85397147 + entropy T*S EENTRO = 0.00165194 + eigenvalues EBANDS = -368.94894447 + atomic energy EATOM = 3162.92556708 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -98.44653468 eV + + energy without entropy = -98.44818662 energy(sigma->0) = -98.44694766 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 9) --------------------------------------- + + + POTLOK: cpu time 0.0429: real time 0.0446 + SETDIJ: cpu time 0.0035: real time 0.0036 + EDDIAG: cpu time 0.7913: real time 0.7932 + RMM-DIIS: cpu time 3.3094: real time 3.3224 + ORTHCH: cpu time 0.0537: real time 0.0539 + DOS: cpu time 0.0079: real time 0.0079 + CHARGE: cpu time 0.3592: real time 0.3597 + MIXING: cpu time 0.0017: real time 0.0017 + -------------------------------------------- + LOOP: cpu time 4.5695: real time 4.5869 + + eigenvalue-minimisations : 10243 + total energy-change (2. order) :-0.4460786E-02 (-0.3635682E-02) + number of electron 60.0000006 magnetization + augmentation part 3.8932577 magnetization + + Broyden mixing: + rms(total) = 0.34533E-01 rms(broyden)= 0.34518E-01 + rms(prec ) = 0.52857E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5774 + 1.0036 1.0036 2.4386 1.8639 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 146.90699857 + Ewald energy TEWEN = -2087.53862760 + -Hartree energ DENC = -1180.68672003 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 232.02681441 + PAW double counting = 5666.65476593 -5673.10833363 + entropy T*S EENTRO = 0.00170854 + eigenvalues EBANDS = -365.63316873 + atomic energy EATOM = 3162.92556708 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -98.45099546 eV + + energy without entropy = -98.45270400 energy(sigma->0) = -98.45142260 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 10) --------------------------------------- + + + POTLOK: cpu time 0.0426: real time 0.0444 + SETDIJ: cpu time 0.0036: real time 0.0036 + EDDIAG: cpu time 0.7985: real time 0.8004 + RMM-DIIS: cpu time 3.2811: real time 3.3203 + ORTHCH: cpu time 0.0538: real time 0.0539 + DOS: cpu time 0.0075: real time 0.0075 + CHARGE: cpu time 0.3587: real time 0.3612 + MIXING: cpu time 0.0017: real time 0.0018 + -------------------------------------------- + LOOP: cpu time 4.5474: real time 4.5931 + + eigenvalue-minimisations : 10240 + total energy-change (2. order) :-0.1381779E-02 (-0.5191530E-03) + number of electron 60.0000006 magnetization + augmentation part 3.8936367 magnetization + + Broyden mixing: + rms(total) = 0.92284E-02 rms(broyden)= 0.92258E-02 + rms(prec ) = 0.15739E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5674 + 2.4958 1.9541 1.0167 1.0167 1.3538 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 146.90699857 + Ewald energy TEWEN = -2087.53862760 + -Hartree energ DENC = -1180.47955418 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 232.02390403 + PAW double counting = 5726.19905861 -5732.61878043 + entropy T*S EENTRO = 0.00170012 + eigenvalues EBANDS = -365.87264344 + atomic energy EATOM = 3162.92556708 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -98.45237724 eV + + energy without entropy = -98.45407736 energy(sigma->0) = -98.45280227 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 11) --------------------------------------- + + + POTLOK: cpu time 0.0422: real time 0.0445 + SETDIJ: cpu time 0.0035: real time 0.0036 + EDDIAG: cpu time 0.7855: real time 0.8004 + RMM-DIIS: cpu time 3.0134: real time 3.0798 + ORTHCH: cpu time 0.0534: real time 0.0546 + DOS: cpu time 0.0075: real time 0.0077 + CHARGE: cpu time 0.3563: real time 0.3639 + MIXING: cpu time 0.0018: real time 0.0020 + -------------------------------------------- + LOOP: cpu time 4.2636: real time 4.3564 + + eigenvalue-minimisations : 9287 + total energy-change (2. order) :-0.3580742E-03 (-0.7392879E-04) + number of electron 60.0000006 magnetization + augmentation part 3.8950608 magnetization + + Broyden mixing: + rms(total) = 0.33056E-02 rms(broyden)= 0.33044E-02 + rms(prec ) = 0.56741E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5707 + 2.4625 2.2805 1.5796 1.0599 1.0599 0.9814 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 146.90699857 + Ewald energy TEWEN = -2087.53862760 + -Hartree energ DENC = -1180.34501552 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 232.01929388 + PAW double counting = 5734.97478683 -5741.38339865 + entropy T*S EENTRO = 0.00169579 + eigenvalues EBANDS = -366.01403568 + atomic energy EATOM = 3162.92556708 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -98.45273532 eV + + energy without entropy = -98.45443110 energy(sigma->0) = -98.45315926 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 12) --------------------------------------- + + + POTLOK: cpu time 0.0426: real time 0.0458 + SETDIJ: cpu time 0.0036: real time 0.0040 + EDDIAG: cpu time 0.7917: real time 0.8036 + RMM-DIIS: cpu time 2.3275: real time 2.3547 + ORTHCH: cpu time 0.0560: real time 0.0564 + DOS: cpu time 0.0076: real time 0.0076 + -------------------------------------------- + LOOP: cpu time 3.2291: real time 3.2721 + + eigenvalue-minimisations : 6471 + total energy-change (2. order) :-0.7512131E-04 (-0.1038277E-04) + number of electron 60.0000006 magnetization + augmentation part 3.8950608 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 146.90699857 + Ewald energy TEWEN = -2087.53862760 + -Hartree energ DENC = -1180.42366802 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 232.02471794 + PAW double counting = 5732.01512049 -5738.42257917 + entropy T*S EENTRO = 0.00169553 + eigenvalues EBANDS = -365.94203525 + atomic energy EATOM = 3162.92556708 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -98.45281044 eV + + energy without entropy = -98.45450596 energy(sigma->0) = -98.45323432 + + +-------------------------------------------------------------------------------------------------------- + + + + + average (electrostatic) potential at core + the test charge radii are 0.7672 0.7215 0.7672 0.7215 0.7672 0.7215 0.7672 0.7215 0.7672 0.7215) + (the norm of the test charge is 1.0000) + 1 -31.4910 2 -73.5987 3 -30.7881 4 -73.4456 5 -29.9123 + 6 -30.4709 7 -73.1620 8 -29.8056 9 -28.7541 10 -73.6504 + 11 -28.3096 12 -30.3858 13 -73.3662 14 -75.5409 + + + + E-fermi : 3.0238 XC(G=0): -9.9453 alpha+bet :-10.1552 + + + + +-------------------------------------------------------------------------------------------------------- + + + soft charge-density along one line, spin component 1 + 0 1 2 3 4 5 6 7 8 9 + total charge-density along one line + + pseudopotential strength for first ion, spin component: 1 + 6.536 9.959 0.001 -0.003 0.002 0.002 -0.006 0.004 + 9.959 15.169 0.002 -0.005 0.004 0.003 -0.008 0.006 + 0.001 0.002 -2.219 0.002 0.002 -3.783 0.004 0.005 + -0.003 -0.005 0.002 -2.224 -0.003 0.004 -3.795 -0.006 + 0.002 0.004 0.002 -0.003 -2.225 0.005 -0.006 -3.797 + 0.002 0.003 -3.783 0.004 0.005 -6.250 0.010 0.010 + -0.006 -0.008 0.004 -3.795 -0.006 0.010 -6.276 -0.012 + 0.004 0.006 0.005 -0.006 -3.797 0.010 -0.012 -6.282 + total augmentation occupancy for first ion, spin component: 1 + 4.727 -1.518 0.111 0.663 0.010 -0.048 -0.234 -0.011 + -1.518 0.529 -0.054 -0.234 -0.022 0.020 0.083 0.007 + 0.111 -0.054 2.218 -1.016 -1.015 -0.583 0.354 0.345 + 0.663 -0.234 -1.016 5.184 0.737 0.357 -1.677 -0.262 + 0.010 -0.022 -1.015 0.737 5.642 0.349 -0.262 -1.840 + -0.048 0.020 -0.583 0.357 0.349 0.166 -0.128 -0.124 + -0.234 0.083 0.354 -1.677 -0.262 -0.128 0.562 0.095 + -0.011 0.007 0.345 -0.262 -1.840 -0.124 0.095 0.621 + + +------------------------ aborting loop because EDIFF is reached ---------------------------------------- + + + CHARGE: cpu time 0.3647: real time 0.3663 + FORLOC: cpu time 0.0192: real time 0.0192 + FORNL : cpu time 6.7403: real time 6.8024 + STRESS: cpu time 9.0721: real time 9.1463 + FORCOR: cpu time 0.0552: real time 0.0555 + FORHAR: cpu time 0.0237: real time 0.0240 + MIXING: cpu time 0.0019: real time 0.0020 + OFIELD: cpu time 0.0000: real time 0.0000 + + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 146.90700 146.90700 146.90700 + Ewald -996.00977 -558.58478 -532.94918 -216.67300 -56.67284 202.94562 + Hartree 246.74680 453.02022 480.73523 -65.50640 25.92282 104.67418 + E(xc) -260.53068 -259.71641 -259.84089 -0.74697 -0.41900 0.39454 + Local -85.59585 -720.78419 -769.43584 262.43952 18.03006 -299.61373 + n-local -154.34441 -156.37672 -157.01246 0.27805 0.00189 0.03615 + augment 41.98345 41.59174 41.76116 0.84276 0.48749 -0.21127 + Kinetic 1060.94997 1060.07476 1057.11370 19.62702 11.83309 -7.46750 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total 0.10651 6.13162 7.27872 0.26099 -0.81649 0.75799 + in kB 1.29594 74.60561 88.56274 3.17553 -9.93448 9.22271 + external pressure = 54.82 kB Pullay stress = 0.00 kB + + + VOLUME and BASIS-vectors are now : + ----------------------------------------------------------------------------- + energy-cutoff : 400.00 + volume of cell : 131.68 + direct lattice vectors reciprocal lattice vectors + 4.418435921 0.027679122 0.090712973 0.224434578 0.073877482 0.069508631 + -1.775881258 5.553825896 -0.168806523 -0.003223805 0.182109000 0.101457996 + -0.679814393 -3.027914509 5.413263773 -0.003861502 0.004440859 0.186730497 + + length of vectors + 4.419453695 5.833286550 6.239698595 0.246292939 0.208489342 0.186823208 + + + FORCES acting on ions + electron-ion (+dipol) ewald-force non-local-force convergence-correction + ----------------------------------------------------------------------------------------------- + 0.721E+01 0.128E+02 -.583E+01 -.830E+01 -.133E+02 0.736E+01 0.891E+00 0.456E+00 -.144E+01 0.384E-03 0.249E-03 0.166E-03 + 0.708E+02 0.709E+02 -.401E+02 -.950E+02 -.901E+02 0.505E+02 0.242E+02 0.190E+02 -.105E+02 -.903E-02 -.446E-02 0.161E-02 + -.208E+02 0.647E+02 -.607E+02 0.249E+02 -.700E+02 0.635E+02 -.426E+01 0.523E+01 -.297E+01 -.542E-03 -.161E-05 0.584E-03 + -.483E+02 0.670E+01 -.865E+02 0.605E+02 0.368E+01 0.977E+02 -.121E+02 -.103E+02 -.112E+02 0.127E-01 0.101E-02 0.146E-01 + 0.949E+02 0.279E+02 -.463E+02 -.997E+02 -.267E+02 0.463E+02 0.490E+01 -.117E+01 -.258E+00 -.136E-02 0.137E-02 0.205E-02 + 0.524E+02 -.560E+02 0.358E+02 -.516E+02 0.622E+02 -.362E+02 -.521E+00 -.619E+01 0.633E+00 -.995E-03 -.121E-02 0.190E-03 + -.407E+02 -.459E+02 0.370E+02 0.595E+02 0.754E+02 -.387E+02 -.191E+02 -.295E+02 0.158E+01 0.661E-02 0.150E-02 -.788E-02 + -.253E+02 -.732E+02 -.275E+01 0.273E+02 0.793E+02 0.383E+01 -.194E+01 -.631E+01 -.115E+01 0.141E-03 -.170E-02 -.112E-02 + -.791E+02 0.496E+02 0.507E+02 0.807E+02 -.532E+02 -.535E+02 -.161E+01 0.375E+01 0.279E+01 0.218E-02 0.101E-02 -.520E-02 + -.790E+02 0.503E+02 0.599E+02 0.963E+02 -.728E+02 -.783E+02 -.176E+02 0.225E+02 0.183E+02 0.355E-02 -.237E-02 -.902E-02 + -.539E+02 0.388E+02 -.193E+02 0.565E+02 -.429E+02 0.213E+02 -.243E+01 0.386E+01 -.208E+01 0.378E-02 0.386E-02 -.609E-03 + -.657E+01 -.217E+02 0.714E+02 0.646E+01 0.232E+02 -.761E+02 0.637E-01 -.169E+01 0.474E+01 -.502E-04 -.827E-03 0.141E-02 + 0.112E+03 -.765E+02 -.465E+02 -.139E+03 0.945E+02 0.445E+02 0.268E+02 -.177E+02 0.216E+01 -.103E-01 -.309E-02 0.863E-02 + 0.152E+02 -.340E+02 0.476E+02 -.184E+02 0.307E+02 -.524E+02 0.337E+01 0.345E+01 0.490E+01 0.174E-02 0.595E-03 -.388E-02 + ----------------------------------------------------------------------------------------------- + -.796E+00 0.145E+02 -.550E+01 0.746E-13 0.426E-13 0.711E-14 0.786E+00 -.145E+02 0.549E+01 0.885E-02 -.406E-02 0.150E-02 + + + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 2.24196 2.50591 4.48194 -0.200235 -0.020871 0.089420 + 0.94658 2.86308 4.37148 0.081484 -0.111420 -0.062898 + -0.59146 1.55906 2.66306 -0.142833 -0.081043 -0.118951 + -0.81568 5.17301 0.03048 0.077666 0.084107 0.016233 + 0.42134 0.28240 3.16917 0.081559 0.100077 -0.205656 + 0.48169 -1.47054 2.80862 0.249108 0.001489 0.196299 + 1.75194 0.61963 2.89556 -0.324637 0.008790 -0.122566 + -0.86975 2.73446 0.61866 0.043877 -0.217764 -0.068189 + 2.09745 -0.79006 2.55220 -0.031059 0.063972 -0.015809 + -0.38092 1.67164 1.35492 -0.259103 -0.019027 -0.074499 + -0.39191 4.25536 0.99825 0.163447 -0.228514 -0.078013 + 2.28647 -1.45240 4.11655 -0.044781 -0.153535 0.100983 + 1.99968 -0.53992 5.09473 0.173558 0.373215 0.237758 + -1.41231 2.71171 3.16427 0.131951 0.200525 0.105887 + ----------------------------------------------------------------------------------- + total drift: -0.001731 -0.000967 -0.001856 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -98.45281044 eV + + energy without entropy= -98.45450596 energy(sigma->0) = -98.45323432 + + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 0.0462: real time 0.0467 + + +-------------------------------------------------------------------------------------------------------- + + + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.0485: real time 0.0500 + FEWALD: cpu time 0.0006: real time 0.0006 + GENKIN: cpu time 0.0409: real time 0.0411 + ORTHCH: cpu time 0.2588: real time 0.2670 + LOOP+: cpu time 70.4560: real time 71.1624 + + +--------------------------------------- Iteration 2( 1) --------------------------------------- + + + POTLOK: cpu time 0.0424: real time 0.0461 + SETDIJ: cpu time 0.0035: real time 0.0035 + EDDAV: cpu time 4.3528: real time 4.4327 + DOS: cpu time 0.0075: real time 0.0075 + CHARGE: cpu time 0.3590: real time 0.3604 + MIXING: cpu time 0.0014: real time 0.0014 + -------------------------------------------- + LOOP: cpu time 4.7666: real time 4.8516 + + eigenvalue-minimisations : 11944 + total energy-change (2. order) :-0.6519714E+00 (-0.2605428E+01) + number of electron 59.9999996 magnetization + augmentation part 3.9994888 magnetization + + Broyden mixing: + rms(total) = 0.55755E+00 rms(broyden)= 0.55722E+00 + rms(prec ) = 0.90188E+00 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 140.29769129 + Ewald energy TEWEN = -2059.93155867 + -Hartree energ DENC = -1160.38367368 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 228.66668738 + PAW double counting = 5729.65280372 -5736.06034173 + entropy T*S EENTRO = 0.00037579 + eigenvalues EBANDS = -404.27225789 + atomic energy EATOM = 3162.92556708 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -99.10470671 eV + + energy without entropy = -99.10508250 energy(sigma->0) = -99.10480066 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 2) --------------------------------------- + + + POTLOK: cpu time 0.0454: real time 0.0457 + SETDIJ: cpu time 0.0036: real time 0.0036 + EDDIAG: cpu time 0.7951: real time 0.8016 + RMM-DIIS: cpu time 3.2841: real time 3.3332 + ORTHCH: cpu time 0.0544: real time 0.0545 + DOS: cpu time 0.0077: real time 0.0077 + CHARGE: cpu time 0.3626: real time 0.3627 + MIXING: cpu time 0.0015: real time 0.0015 + -------------------------------------------- + LOOP: cpu time 4.5544: real time 4.6105 + + eigenvalue-minimisations : 10240 + total energy-change (2. order) : 0.5583429E+00 (-0.1863747E+00) + number of electron 59.9999997 magnetization + augmentation part 3.8503091 magnetization + + Broyden mixing: + rms(total) = 0.15131E+00 rms(broyden)= 0.15112E+00 + rms(prec ) = 0.23307E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.2134 + 1.2134 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 140.29769129 + Ewald energy TEWEN = -2059.93155867 + -Hartree energ DENC = -1184.96680992 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 230.19975252 + PAW double counting = 5620.91880603 -5627.47567820 + entropy T*S EENTRO = 0.00156755 + eigenvalues EBANDS = -380.51570154 + atomic energy EATOM = 3162.92556708 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -98.54636385 eV + + energy without entropy = -98.54793140 energy(sigma->0) = -98.54675574 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 3) --------------------------------------- + + + POTLOK: cpu time 0.0429: real time 0.0458 + SETDIJ: cpu time 0.0035: real time 0.0035 + EDDIAG: cpu time 0.8003: real time 0.8023 + RMM-DIIS: cpu time 3.2933: real time 3.3450 + ORTHCH: cpu time 0.0564: real time 0.0574 + DOS: cpu time 0.0072: real time 0.0074 + CHARGE: cpu time 0.3696: real time 0.3705 + MIXING: cpu time 0.0016: real time 0.0016 + -------------------------------------------- + LOOP: cpu time 4.5748: real time 4.6335 + + eigenvalue-minimisations : 10240 + total energy-change (2. order) : 0.3707170E-01 (-0.1084711E-01) + number of electron 59.9999997 magnetization + augmentation part 3.8316504 magnetization + + Broyden mixing: + rms(total) = 0.65852E-01 rms(broyden)= 0.65805E-01 + rms(prec ) = 0.10507E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4130 + 1.0966 1.7293 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 140.29769129 + Ewald energy TEWEN = -2059.93155867 + -Hartree energ DENC = -1188.42830713 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 230.41879260 + PAW double counting = 5535.20857559 -5541.57292902 + entropy T*S EENTRO = 0.00162106 + eigenvalues EBANDS = -377.42874495 + atomic energy EATOM = 3162.92556708 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -98.50929215 eV + + energy without entropy = -98.51091321 energy(sigma->0) = -98.50969741 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 4) --------------------------------------- + + + POTLOK: cpu time 0.0434: real time 0.0454 + SETDIJ: cpu time 0.0036: real time 0.0040 + EDDIAG: cpu time 0.7903: real time 0.8071 + RMM-DIIS: cpu time 3.3044: real time 3.3636 + ORTHCH: cpu time 0.0539: real time 0.0542 + DOS: cpu time 0.0077: real time 0.0078 + CHARGE: cpu time 0.3623: real time 0.3638 + MIXING: cpu time 0.0016: real time 0.0017 + -------------------------------------------- + LOOP: cpu time 4.5672: real time 4.6476 + + eigenvalue-minimisations : 10240 + total energy-change (2. order) : 0.1025720E-01 (-0.1297386E-02) + number of electron 59.9999997 magnetization + augmentation part 3.8400006 magnetization + + Broyden mixing: + rms(total) = 0.23541E-01 rms(broyden)= 0.23536E-01 + rms(prec ) = 0.35806E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4358 + 2.2593 1.0241 1.0241 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 140.29769129 + Ewald energy TEWEN = -2059.93155867 + -Hartree energ DENC = -1188.20022885 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 230.41010345 + PAW double counting = 5474.75326672 -5480.93634064 + entropy T*S EENTRO = 0.00159953 + eigenvalues EBANDS = -377.81913485 + atomic energy EATOM = 3162.92556708 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -98.49903495 eV + + energy without entropy = -98.50063448 energy(sigma->0) = -98.49943483 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 5) --------------------------------------- + + + POTLOK: cpu time 0.0447: real time 0.0450 + SETDIJ: cpu time 0.0035: real time 0.0035 + EDDIAG: cpu time 0.7902: real time 0.8037 + RMM-DIIS: cpu time 3.2775: real time 3.3547 + ORTHCH: cpu time 0.0534: real time 0.0541 + DOS: cpu time 0.0077: real time 0.0078 + CHARGE: cpu time 0.3565: real time 0.3623 + MIXING: cpu time 0.0017: real time 0.0017 + -------------------------------------------- + LOOP: cpu time 4.5351: real time 4.6329 + + eigenvalue-minimisations : 10240 + total energy-change (2. order) : 0.9081996E-03 (-0.2427374E-03) + number of electron 59.9999997 magnetization + augmentation part 3.8401167 magnetization + + Broyden mixing: + rms(total) = 0.49618E-02 rms(broyden)= 0.49523E-02 + rms(prec ) = 0.83062E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3996 + 2.2534 1.0894 1.0894 1.1660 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 140.29769129 + Ewald energy TEWEN = -2059.93155867 + -Hartree energ DENC = -1188.78552052 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 230.44828319 + PAW double counting = 5450.67573590 -5456.79606583 + entropy T*S EENTRO = 0.00160745 + eigenvalues EBANDS = -377.33386664 + atomic energy EATOM = 3162.92556708 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -98.49812675 eV + + energy without entropy = -98.49973420 energy(sigma->0) = -98.49852861 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 6) --------------------------------------- + + + POTLOK: cpu time 0.0421: real time 0.0453 + SETDIJ: cpu time 0.0035: real time 0.0036 + EDDIAG: cpu time 0.7842: real time 0.8016 + RMM-DIIS: cpu time 2.2622: real time 2.3232 + ORTHCH: cpu time 0.0530: real time 0.0543 + DOS: cpu time 0.0077: real time 0.0077 + -------------------------------------------- + LOOP: cpu time 3.1527: real time 3.2357 + + eigenvalue-minimisations : 6297 + total energy-change (2. order) : 0.6509581E-05 (-0.1431343E-04) + number of electron 59.9999997 magnetization + augmentation part 3.8401167 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 140.29769129 + Ewald energy TEWEN = -2059.93155867 + -Hartree energ DENC = -1188.85703207 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 230.45308348 + PAW double counting = 5450.13070654 -5456.25150828 + entropy T*S EENTRO = 0.00160726 + eigenvalues EBANDS = -377.26667686 + atomic energy EATOM = 3162.92556708 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -98.49812024 eV + + energy without entropy = -98.49972750 energy(sigma->0) = -98.49852205 + + +-------------------------------------------------------------------------------------------------------- + + + + + average (electrostatic) potential at core + the test charge radii are 0.7672 0.7215 0.7672 0.7215 0.7672 0.7215 0.7672 0.7215 0.7672 0.7215) + (the norm of the test charge is 1.0000) + 1 -31.8932 2 -74.0458 3 -31.2133 4 -73.6236 5 -30.3247 + 6 -30.8771 7 -73.6167 8 -30.1720 9 -29.3236 10 -73.8600 + 11 -28.8674 12 -31.0183 13 -73.6700 14 -75.7277 + + + + E-fermi : 2.7115 XC(G=0): -9.7511 alpha+bet : -9.6983 + + + + +-------------------------------------------------------------------------------------------------------- + + + soft charge-density along one line, spin component 1 + 0 1 2 3 4 5 6 7 8 9 + total charge-density along one line + + pseudopotential strength for first ion, spin component: 1 + 6.556 9.991 0.001 -0.004 0.001 0.002 -0.007 0.001 + 9.991 15.221 0.002 -0.006 0.001 0.003 -0.010 0.002 + 0.001 0.002 -2.233 0.001 0.002 -3.810 0.003 0.004 + -0.004 -0.006 0.001 -2.236 -0.002 0.003 -3.819 -0.005 + 0.001 0.001 0.002 -0.002 -2.239 0.004 -0.005 -3.824 + 0.002 0.003 -3.810 0.003 0.004 -6.303 0.007 0.010 + -0.007 -0.010 0.003 -3.819 -0.005 0.007 -6.322 -0.011 + 0.001 0.002 0.004 -0.005 -3.824 0.010 -0.011 -6.334 + total augmentation occupancy for first ion, spin component: 1 + 4.507 -1.426 0.190 0.571 -0.268 -0.078 -0.202 0.094 + -1.426 0.493 -0.083 -0.198 0.085 0.030 0.070 -0.034 + 0.190 -0.083 2.127 -0.937 -1.020 -0.554 0.325 0.345 + 0.571 -0.198 -0.937 4.745 0.741 0.328 -1.518 -0.263 + -0.268 0.085 -1.020 0.741 5.511 0.349 -0.264 -1.791 + -0.078 0.030 -0.554 0.328 0.349 0.156 -0.117 -0.124 + -0.202 0.070 0.325 -1.518 -0.264 -0.117 0.504 0.096 + 0.094 -0.034 0.345 -0.263 -1.791 -0.124 0.096 0.603 + + +------------------------ aborting loop because EDIFF is reached ---------------------------------------- + + + CHARGE: cpu time 0.3564: real time 0.3649 + FORLOC: cpu time 0.0188: real time 0.0192 + FORNL : cpu time 6.7099: real time 6.8046 + STRESS: cpu time 8.9242: real time 9.0802 + FORCOR: cpu time 0.0547: real time 0.0566 + FORHAR: cpu time 0.0235: real time 0.0238 + MIXING: cpu time 0.0016: real time 0.0017 + OFIELD: cpu time 0.0000: real time 0.0000 + + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 140.29769 140.29769 140.29769 + Ewald -962.26912 -558.16190 -539.50559 -206.78766 -59.29309 200.01510 + Hartree 259.44808 450.71081 478.55243 -64.64985 24.20725 101.47116 + E(xc) -258.92299 -258.09289 -258.23502 -0.72716 -0.44261 0.41147 + Local -124.98283 -715.57203 -759.06929 253.39970 22.98229 -293.58752 + n-local -153.23632 -154.62445 -155.28041 -0.01121 -0.04459 0.12335 + augment 41.93814 41.36973 41.53710 0.84868 0.50599 -0.24295 + Kinetic 1055.15300 1049.09832 1046.21223 19.87543 13.31325 -9.10796 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total -2.57435 -4.97472 -5.49085 1.94793 1.22848 -0.91735 + in kB -29.91376 -57.80594 -63.80334 22.63485 14.27492 -10.65957 + external pressure = -50.51 kB Pullay stress = 0.00 kB + + + VOLUME and BASIS-vectors are now : + ----------------------------------------------------------------------------- + energy-cutoff : 400.00 + volume of cell : 137.88 + direct lattice vectors reciprocal lattice vectors + 4.420319418 0.031982402 0.104451101 0.224111130 0.072337249 0.067435387 + -1.771979189 5.670050444 -0.193304893 -0.003642930 0.178618132 0.099475048 + -0.668647815 -3.107733066 5.555781533 -0.004340137 0.004854772 0.182185946 + + length of vectors + 4.421668991 5.943630967 6.400922055 0.244961237 0.204482256 0.182302289 + + + FORCES acting on ions + electron-ion (+dipol) ewald-force non-local-force convergence-correction + ----------------------------------------------------------------------------------------------- + -.149E+01 0.176E+02 -.801E+01 0.126E+01 -.181E+02 0.100E+02 0.129E+01 0.279E+00 -.133E+01 -.382E-02 0.314E-02 -.174E-02 + 0.749E+02 0.633E+02 -.390E+02 -.101E+03 -.809E+02 0.484E+02 0.251E+02 0.185E+02 -.969E+01 0.352E-01 0.398E-02 -.799E-02 + -.189E+02 0.623E+02 -.562E+02 0.230E+02 -.673E+02 0.583E+02 -.427E+01 0.536E+01 -.319E+01 0.221E-02 0.252E-02 -.325E-02 + -.467E+02 0.108E+02 -.862E+02 0.586E+02 -.587E+00 0.975E+02 -.122E+02 -.106E+02 -.116E+02 0.789E-03 0.111E-01 -.734E-02 + 0.983E+02 0.303E+02 -.459E+02 -.103E+03 -.291E+02 0.459E+02 0.451E+01 -.115E+01 -.315E+00 0.216E-02 0.471E-02 -.368E-02 + 0.498E+02 -.532E+02 0.359E+02 -.490E+02 0.592E+02 -.362E+02 -.656E+00 -.611E+01 0.793E+00 0.321E-02 -.436E-02 0.142E-02 + -.457E+02 -.428E+02 0.343E+02 0.658E+02 0.718E+02 -.367E+02 -.200E+02 -.295E+02 0.240E+01 -.263E-01 0.141E-02 -.808E-05 + -.273E+02 -.721E+02 -.571E+01 0.293E+02 0.780E+02 0.705E+01 -.179E+01 -.601E+01 -.101E+01 0.174E-02 -.339E-02 0.127E-02 + -.769E+02 0.480E+02 0.474E+02 0.784E+02 -.516E+02 -.502E+02 -.177E+01 0.364E+01 0.302E+01 -.320E-02 -.428E-02 -.150E-03 + -.725E+02 0.483E+02 0.564E+02 0.885E+02 -.703E+02 -.733E+02 -.166E+02 0.223E+02 0.176E+02 -.602E-02 0.708E-02 0.292E-02 + -.505E+02 0.358E+02 -.173E+02 0.527E+02 -.399E+02 0.189E+02 -.233E+01 0.426E+01 -.194E+01 0.106E-02 -.404E-02 0.855E-03 + -.358E+01 -.253E+02 0.664E+02 0.347E+01 0.273E+02 -.705E+02 0.509E-01 -.157E+01 0.471E+01 0.363E-02 -.466E-02 0.400E-03 + 0.107E+03 -.738E+02 -.359E+02 -.133E+03 0.912E+02 0.317E+02 0.263E+02 -.182E+02 0.328E+01 0.167E-01 0.630E-02 0.162E-01 + 0.126E+02 -.331E+02 0.469E+02 -.157E+02 0.303E+02 -.508E+02 0.326E+01 0.276E+01 0.420E+01 0.621E-03 0.478E-02 0.264E-02 + ----------------------------------------------------------------------------------------------- + -.989E+00 0.160E+02 -.690E+01 -.426E-13 0.284E-13 0.497E-13 0.959E+00 -.160E+02 0.690E+01 0.280E-01 0.242E-01 0.158E-02 + + + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 2.24709 2.54721 4.59756 1.064268 -0.240069 0.709699 + 0.96484 2.90665 4.47246 -0.572670 0.894982 -0.260024 + -0.59023 1.57999 2.71803 -0.129602 0.311032 -1.092448 + -0.80749 5.28564 0.01536 -0.251615 -0.362281 -0.331039 + 0.43394 0.28479 3.23879 -0.409538 0.124439 -0.376329 + 0.49993 -1.50902 2.89420 0.190856 -0.082359 0.419314 + 1.74502 0.62659 2.96491 0.186340 -0.558161 -0.081466 + -0.86390 2.77900 0.62088 0.262914 -0.080273 0.328385 + 2.10268 -0.80889 2.62312 -0.231363 0.005539 0.164683 + -0.38853 1.70187 1.37949 -0.628758 0.269964 0.733729 + -0.37776 4.33087 1.00648 -0.163825 0.164810 -0.263355 + 2.29460 -1.50019 4.23487 -0.055162 0.410388 0.635515 + 2.02166 -0.54550 5.24099 0.564815 -0.779514 -0.833044 + -1.39574 2.76870 3.23754 0.173341 -0.078498 0.246379 + ----------------------------------------------------------------------------------- + total drift: -0.002427 -0.005668 0.002356 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -98.49812024 eV + + energy without entropy= -98.49972750 energy(sigma->0) = -98.49852205 + + d Force = 0.1456122E-01[-0.175E-01, 0.466E-01] d Energy = 0.4530980E-01-0.307E-01 + d Force =-0.3274266E+01[-0.344E+01,-0.311E+01] d Ewald =-0.2760707E+02 0.243E+02 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 0.0460: real time 0.0469 + + +-------------------------------------------------------------------------------------------------------- + + + Steepest descent step on ions: + trial-energy change: -0.045310 1 .order -0.048945 -0.367204 0.269313 + (g-gl).g = 0.367E+00 g.g = 0.367E+00 gl.gl = 0.000E+00 + g(Force) = 0.460E-01 g(Stress)= 0.321E+00 ortho = 0.000E+00 + gamma = 0.00000 + trial = 1.00000 + opt step = 0.56849 (harmonic = 0.57690) maximal distance =0.01023556 + next E = -98.556518 (d E = -0.10371) + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.0481: real time 0.0500 + FEWALD: cpu time 0.0006: real time 0.0006 + GENKIN: cpu time 0.0407: real time 0.0413 + ORTHCH: cpu time 0.2534: real time 0.2594 + LOOP+: cpu time 43.0269: real time 43.7668 + + +--------------------------------------- Iteration 3( 1) --------------------------------------- + + + POTLOK: cpu time 0.0426: real time 0.0452 + SETDIJ: cpu time 0.0035: real time 0.0035 + EDDAV: cpu time 4.3258: real time 4.3883 + DOS: cpu time 0.0077: real time 0.0078 + CHARGE: cpu time 0.3553: real time 0.3624 + MIXING: cpu time 0.0015: real time 0.0015 + -------------------------------------------- + LOOP: cpu time 4.7364: real time 4.8087 + + eigenvalue-minimisations : 11784 + total energy-change (2. order) :-0.1704091E+00 (-0.4864128E+00) + number of electron 60.0000000 magnetization + augmentation part 3.7953909 magnetization + + Broyden mixing: + rms(total) = 0.24371E+00 rms(broyden)= 0.24357E+00 + rms(prec ) = 0.39611E+00 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 143.09345939 + Ewald energy TEWEN = -2071.83328434 + -Hartree energ DENC = -1197.40864083 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 231.89369250 + PAW double counting = 5450.12539634 -5456.24725297 + entropy T*S EENTRO = 0.00163668 + eigenvalues EBANDS = -361.21910969 + atomic energy EATOM = 3162.92556708 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -98.66853584 eV + + energy without entropy = -98.67017252 energy(sigma->0) = -98.66894501 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 2) --------------------------------------- + + + POTLOK: cpu time 0.0419: real time 0.0447 + SETDIJ: cpu time 0.0035: real time 0.0035 + EDDIAG: cpu time 0.7901: real time 0.8029 + RMM-DIIS: cpu time 3.3160: real time 3.3505 + ORTHCH: cpu time 0.0537: real time 0.0542 + DOS: cpu time 0.0077: real time 0.0078 + CHARGE: cpu time 0.3618: real time 0.3649 + MIXING: cpu time 0.0015: real time 0.0015 + -------------------------------------------- + LOOP: cpu time 4.5763: real time 4.6302 + + eigenvalue-minimisations : 10240 + total energy-change (2. order) : 0.1042838E+00 (-0.3623114E-01) + number of electron 60.0000000 magnetization + augmentation part 3.8610000 magnetization + + Broyden mixing: + rms(total) = 0.65185E-01 rms(broyden)= 0.65101E-01 + rms(prec ) = 0.10079E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.1914 + 1.1914 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 143.09345939 + Ewald energy TEWEN = -2071.83328434 + -Hartree energ DENC = -1186.48680916 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 231.21121294 + PAW double counting = 5494.62030129 -5500.68491859 + entropy T*S EENTRO = 0.00167467 + eigenvalues EBANDS = -371.41145528 + atomic energy EATOM = 3162.92556708 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -98.56425202 eV + + energy without entropy = -98.56592669 energy(sigma->0) = -98.56467068 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 3) --------------------------------------- + + + POTLOK: cpu time 0.0423: real time 0.0445 + SETDIJ: cpu time 0.0035: real time 0.0035 + EDDIAG: cpu time 0.8048: real time 0.8077 + RMM-DIIS: cpu time 3.3346: real time 3.3697 + ORTHCH: cpu time 0.0543: real time 0.0548 + DOS: cpu time 0.0078: real time 0.0078 + CHARGE: cpu time 0.3596: real time 0.3620 + MIXING: cpu time 0.0016: real time 0.0016 + -------------------------------------------- + LOOP: cpu time 4.6084: real time 4.6516 + + eigenvalue-minimisations : 10240 + total energy-change (2. order) : 0.6706531E-02 (-0.1784655E-02) + number of electron 60.0000000 magnetization + augmentation part 3.8673352 magnetization + + Broyden mixing: + rms(total) = 0.29845E-01 rms(broyden)= 0.29830E-01 + rms(prec ) = 0.47235E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4461 + 1.0814 1.8109 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 143.09345939 + Ewald energy TEWEN = -2071.83328434 + -Hartree energ DENC = -1185.27411615 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 231.13214582 + PAW double counting = 5528.97386257 -5535.12089719 + entropy T*S EENTRO = 0.00166441 + eigenvalues EBANDS = -372.45594706 + atomic energy EATOM = 3162.92556708 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -98.55754548 eV + + energy without entropy = -98.55920989 energy(sigma->0) = -98.55796159 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 4) --------------------------------------- + + + POTLOK: cpu time 0.0423: real time 0.0463 + SETDIJ: cpu time 0.0037: real time 0.0037 + EDDIAG: cpu time 0.7926: real time 0.8034 + RMM-DIIS: cpu time 3.3085: real time 3.3625 + ORTHCH: cpu time 0.0533: real time 0.0544 + DOS: cpu time 0.0069: real time 0.0070 + CHARGE: cpu time 0.3544: real time 0.3624 + MIXING: cpu time 0.0016: real time 0.0016 + -------------------------------------------- + LOOP: cpu time 4.5632: real time 4.6412 + + eigenvalue-minimisations : 10240 + total energy-change (2. order) : 0.2032134E-02 (-0.2747340E-03) + number of electron 60.0000000 magnetization + augmentation part 3.8635854 magnetization + + Broyden mixing: + rms(total) = 0.98421E-02 rms(broyden)= 0.98394E-02 + rms(prec ) = 0.14905E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4396 + 2.2591 1.0299 1.0299 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 143.09345939 + Ewald energy TEWEN = -2071.83328434 + -Hartree energ DENC = -1185.36396110 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 231.13482864 + PAW double counting = 5555.27082692 -5561.49777342 + entropy T*S EENTRO = 0.00167183 + eigenvalues EBANDS = -372.28684834 + atomic energy EATOM = 3162.92556708 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -98.55551335 eV + + energy without entropy = -98.55718518 energy(sigma->0) = -98.55593131 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 5) --------------------------------------- + + + POTLOK: cpu time 0.0424: real time 0.0447 + SETDIJ: cpu time 0.0036: real time 0.0036 + EDDIAG: cpu time 0.7958: real time 0.8041 + RMM-DIIS: cpu time 2.6408: real time 2.6585 + ORTHCH: cpu time 0.0531: real time 0.0541 + DOS: cpu time 0.0077: real time 0.0079 + CHARGE: cpu time 0.3608: real time 0.3638 + MIXING: cpu time 0.0017: real time 0.0017 + -------------------------------------------- + LOOP: cpu time 3.9060: real time 3.9385 + + eigenvalue-minimisations : 7579 + total energy-change (2. order) : 0.1425420E-03 (-0.4012904E-04) + number of electron 60.0000000 magnetization + augmentation part 3.8637920 magnetization + + Broyden mixing: + rms(total) = 0.20458E-02 rms(broyden)= 0.20426E-02 + rms(prec ) = 0.34108E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4365 + 2.2510 1.0427 1.0427 1.4097 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 143.09345939 + Ewald energy TEWEN = -2071.83328434 + -Hartree energ DENC = -1185.11077540 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 231.11841020 + PAW double counting = 5564.07232556 -5570.32203541 + entropy T*S EENTRO = 0.00166759 + eigenvalues EBANDS = -372.50070547 + atomic energy EATOM = 3162.92556708 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -98.55537081 eV + + energy without entropy = -98.55703840 energy(sigma->0) = -98.55578771 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 6) --------------------------------------- + + + POTLOK: cpu time 0.0421: real time 0.0451 + SETDIJ: cpu time 0.0035: real time 0.0035 + EDDIAG: cpu time 0.8039: real time 0.8075 + RMM-DIIS: cpu time 2.2802: real time 2.3100 + ORTHCH: cpu time 0.0572: real time 0.0575 + DOS: cpu time 0.0076: real time 0.0077 + -------------------------------------------- + LOOP: cpu time 3.1946: real time 3.2314 + + eigenvalue-minimisations : 6084 + total energy-change (2. order) :-0.4982669E-05 (-0.3814231E-05) + number of electron 60.0000000 magnetization + augmentation part 3.8637920 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 143.09345939 + Ewald energy TEWEN = -2071.83328434 + -Hartree energ DENC = -1185.09605586 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 231.11745553 + PAW double counting = 5564.18592911 -5570.43530033 + entropy T*S EENTRO = 0.00166873 + eigenvalues EBANDS = -372.51481509 + atomic energy EATOM = 3162.92556708 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -98.55537579 eV + + energy without entropy = -98.55704452 energy(sigma->0) = -98.55579297 + + +-------------------------------------------------------------------------------------------------------- + + + + + average (electrostatic) potential at core + the test charge radii are 0.7672 0.7215 0.7672 0.7215 0.7672 0.7215 0.7672 0.7215 0.7672 0.7215) + (the norm of the test charge is 1.0000) + 1 -31.7220 2 -73.8574 3 -31.0325 4 -73.5489 5 -30.1491 + 6 -30.7060 7 -73.4225 8 -30.0144 9 -29.0800 10 -73.7729 + 11 -28.6275 12 -30.7476 13 -73.5419 14 -75.6514 + + + + E-fermi : 2.8432 XC(G=0): -9.8327 alpha+bet : -9.8916 + + diff --git a/tests/poscars/POSCAR.oh.d.dup b/tests/poscars/POSCAR.oh.d.dup new file mode 100644 index 000000000..81743a6d5 --- /dev/null +++ b/tests/poscars/POSCAR.oh.d.dup @@ -0,0 +1,11 @@ +Cubic BN + 3.57 + 0.00 0.50 0.50 + 0.45 0.00 0.50 + 0.55 0.51 0.00 + O H O + 1 1 1 +Direct + 0.00 0.00 0.00 +0.24727453 0.25272547 0.24777007 + 1.00 0.00 0.00 diff --git a/tests/test_vasp_outcar.py b/tests/test_vasp_outcar.py index ff591af4d..6306c1eff 100644 --- a/tests/test_vasp_outcar.py +++ b/tests/test_vasp_outcar.py @@ -3,6 +3,7 @@ import unittest from context import dpdata from comp_sys import CompLabeledSys, IsPBC +from dpdata.utils import uniq_atom_names class TestVaspOUTCAR(unittest.TestCase, CompLabeledSys, IsPBC): def setUp (self) : @@ -53,5 +54,36 @@ def setUp (self) : self.v_places = 6 +class TestDuplicatedAtomNames(unittest.TestCase): + def test(self): + system = dpdata.LabeledSystem('poscars/6362_OUTCAR', fmt = 'vasp/outcar') + expected_types = [0, 1, 0, 1, 0, 0, 1, 0, 0, 1, 0, 0, 1, 1] + self.assertEqual(list(system['atom_types']), expected_types) + self.assertEqual(system['atom_names'], ['B', 'O']) + self.assertEqual(system['atom_numbs'], [8, 6]) + + def test_type_map(self): + system = dpdata.LabeledSystem('poscars/6362_OUTCAR', fmt = 'vasp/outcar', type_map = ['O', 'B']) + expected_types = [1, 0, 1, 0, 1, 1, 0, 1, 1, 0, 1, 1, 0, 0] + self.assertEqual(list(system['atom_types']), expected_types) + self.assertEqual(system['atom_names'], ['O', 'B']) + self.assertEqual(system['atom_numbs'], [6, 8]) + + +class TestUniqAtomNames(unittest.TestCase): + def test(self): + data = {} + data['atom_names'] = ['O', 'H', 'O', 'H'] + data['atom_types'] = np.array([0, 1, 2, 3, 3, 2, 1], dtype=int) + + data = uniq_atom_names(data) + self.assertEqual(list(data['atom_types']), + [0, 1, 0, 1, 1, 0, 1]) + self.assertEqual(list(data['atom_names']), + ['O', 'H']) + self.assertEqual(list(data['atom_numbs']), + [3, 4]) + + if __name__ == '__main__': unittest.main() diff --git a/tests/test_vasp_poscar_to_system.py b/tests/test_vasp_poscar_to_system.py index f1248175e..760da63a6 100644 --- a/tests/test_vasp_poscar_to_system.py +++ b/tests/test_vasp_poscar_to_system.py @@ -17,6 +17,19 @@ def setUp(self): self.system = dpdata.System() self.system.from_vasp_poscar(os.path.join('poscars', 'POSCAR.oh.d')) +class TestPOSCARDirectDuplicated(unittest.TestCase): + def test(self): + ss = dpdata.System(os.path.join('poscars', 'POSCAR.oh.d.dup'), fmt='vasp/poscar') + self.assertEqual(ss['atom_names'], ['O', 'H']) + self.assertEqual(ss['atom_numbs'], [2, 1]) + self.assertEqual(list(ss['atom_types']), [0, 1, 0]) + + def test_type_map(self): + ss = dpdata.System(os.path.join('poscars', 'POSCAR.oh.d.dup'), fmt='vasp/poscar', type_map=['H', 'O']) + self.assertEqual(ss['atom_names'], ['H', 'O']) + self.assertEqual(ss['atom_numbs'], [1, 2]) + self.assertEqual(list(ss['atom_types']), [1, 0, 1]) + class TestVaspPOSCARTypeMap(unittest.TestCase, CompSys, IsPBC): def setUp(self): sys0 = dpdata.System('poscars/POSCAR.oh.d', fmt = 'vasp/poscar')