diff --git a/README.md b/README.md index 84216cca..c089d577 100644 --- a/README.md +++ b/README.md @@ -31,6 +31,8 @@ If you want to run `ai2-kit` from source, you can run the following commands in ```bash pip install poetry +# If you meet ConnectionError: +# poetry config installer.max-workers 4 poetry install ./ai2-kit --help diff --git a/ai2_kit/domain/deepmd.py b/ai2_kit/domain/deepmd.py index c7f56366..7a8828a1 100644 --- a/ai2_kit/domain/deepmd.py +++ b/ai2_kit/domain/deepmd.py @@ -14,10 +14,12 @@ import copy import random import dpdata +import numpy as np from .iface import ICllTrainOutput, BaseCllContext, TRAINING_MODE from .data import DataFormat, get_data_format -from .dpff import set_dplr_ext_from_cp2k_output +from .dpff import set_dpff_ext_from_cp2k_output +from .dplr import dplr_v3_to_v2 from .constant import ( DP_CHECKPOINT_FILE, @@ -532,7 +534,7 @@ def make_deepmd_dataset( # Arguments of DPLR model can be found here: # https://github.com/deepmodeling/deepmd-kit/blob/master/doc/model/dplr.md try: - set_dplr_ext_from_cp2k_output( + set_dpff_ext_from_cp2k_output( dp_sys=dp_system, cp2k_output=os.path.join(raw_data['url'], 'output'), wannier_file=os.path.join(raw_data['url'], 'wannier.xyz'), @@ -545,7 +547,7 @@ def make_deepmd_dataset( sel_type=sel_type, ) except Exception: - logger.exception(f'dpff: failed to set dplr ext') + logger.exception(f'dpff: failed to set dpff ext') continue else: raise ValueError(f"Unsupported data format: {data_format}") @@ -562,14 +564,14 @@ def make_deepmd_dataset( _write_dp_dataset = _write_dp_dataset_by_formula if group_by_formula else _write_dp_dataset_by_ancestor - dataset_dirs = _write_dp_dataset(dp_system_list=dataset_collection, out_dir=dataset_dir, type_map=type_map) - outlier_dirs = _write_dp_dataset(dp_system_list=outlier_collection, out_dir=outlier_dir, type_map=type_map) + dataset_dirs = _write_dp_dataset(dp_system_list=dataset_collection, out_dir=dataset_dir, type_map=type_map, sel_type=sel_type) + outlier_dirs = _write_dp_dataset(dp_system_list=outlier_collection, out_dir=outlier_dir, type_map=type_map, sel_type=sel_type) return dataset_dirs, outlier_dirs def _write_dp_dataset_by_formula(dp_system_list: List[Tuple[ArtifactDict, dpdata.LabeledSystem]], - out_dir: str, type_map: List[str]): + out_dir: str, type_map: List[str], sel_type: Optional[List[int]] = None): """ Write dp dataset that grouping by formula Use dpdata.MultipleSystems to merge systems with the same formula @@ -585,6 +587,8 @@ def _write_dp_dataset_by_formula(dp_system_list: List[Tuple[ArtifactDict, dpdata # pylint: disable=no-member multi_systems.to_deepmd_npy(out_dir, type_map=type_map) # type: ignore + if sel_type is not None: + dplr_v3_to_v2(out_dir, np.array(type_map)[sel_type].tolist()) return [ { 'url': os.path.join(out_dir, fname), @@ -593,7 +597,7 @@ def _write_dp_dataset_by_formula(dp_system_list: List[Tuple[ArtifactDict, dpdata } for fname in os.listdir(out_dir)] -def _write_dp_dataset_by_ancestor(dp_system_list: List[Tuple[ArtifactDict, dpdata.LabeledSystem]], out_dir: str, type_map: List[str]): +def _write_dp_dataset_by_ancestor(dp_system_list: List[Tuple[ArtifactDict, dpdata.LabeledSystem]], out_dir: str, type_map: List[str], sel_type: Optional[List[int]] = None): """ write dp dataset that grouping by ancestor """ @@ -612,6 +616,8 @@ def get_ancestor(x): for item in dp_system_group[1:]: dp_system += item[1] dp_system.to_deepmd_npy(group_out_dir, set_size=len(dp_system), type_map=type_map) # type: ignore + if sel_type is not None: + dplr_v3_to_v2(out_dir, np.array(type_map)[sel_type].tolist()) # inherit attrs key from input artifact output_dirs.append({'url': group_out_dir, 'format': DataFormat.DEEPMD_NPY, diff --git a/ai2_kit/domain/dpff.py b/ai2_kit/domain/dpff.py index 18f4de2d..37cba6b4 100644 --- a/ai2_kit/domain/dpff.py +++ b/ai2_kit/domain/dpff.py @@ -1,73 +1,126 @@ from dpdata.unit import econvs -from typing import List +from typing import List, Optional -from ase.geometry.cell import cell_to_cellpar -from ase import Atoms import numpy as np -import ase.io import dpdata import os import re -from .util import LammpsData +from .dplr import set_dplr_ext_from_cp2k_output, get_sel_ids from ai2_kit.core.log import get_logger logger = get_logger(__name__) -def dpdata_read_cp2k_dplr_data(cp2k_dir: str, - cp2k_output: str, - wannier_file: str, - type_map: List[str], - sys_charge_map: List[int], - model_charge_map: List[int], - ewald_h: float, - ewald_beta: float, - ext_efield, - sel_type: List[int], - ): +def dpdata_read_cp2k_dpff_data( + cp2k_dir: str, + cp2k_output: str, + wannier_file: str, + type_map: List[str], + sys_charge_map: List[int], + model_charge_map: List[int], + ewald_h: float, + ewald_beta: float, + ext_efield, + sel_type: List[int], + wannier_cutoff: float = 1.0, + wannier_spread_file: Optional[str] = None, +): + """ + Gnereate dpdata from cp2k output and wannier file for DPLR + + :param cp2k_dir: the directory of cp2k output and wannier file + :param cp2k_output: the cp2k output file + :param wannier_file: the wannier file + :param type_map: the type map of atom type, for example, [O,H] + :param sys_charge_map: the charge map of atom in system, for example, [6, 1] + :param model_charge_map: the charge map of atom in model, for example, [-8] + :param ewald_h: the ewald_h parameter used in dplr/dpff model + :param ewald_beta: the ewald_beta parameter used in dplr/dpff model + :param ext_efield: the external electric field + :param sel_type: the selected type of atom, for example, [0] means atom type 0, aka O is selected + :param wannier_cutoff: the cutoff to allocate wannier centers around atoms + :param wannier_spread_file: the wannier spread file, if provided, the spread data will be added to dp_sys + + :return dp_sys: dpdata.LabeledSystem + In addition to the common energy data, the following data are added: + - atomic_dipole: the atomic dipole of selected atoms + - ext_efield: the external electric field + - efield: the direction vector of atomic electric field + - aparam: the atomic electric field magnitude + """ cp2k_output = os.path.join(cp2k_dir, cp2k_output) wannier_file = os.path.join(cp2k_dir, wannier_file) - dp_sys = dpdata.LabeledSystem(cp2k_output, fmt='cp2k/output') - return set_dplr_ext_from_cp2k_output(dp_sys, - cp2k_output, - wannier_file, - type_map, - sys_charge_map, - model_charge_map, - ewald_h, - ewald_beta, - ext_efield, - sel_type) + wannier_spread_file = ( + os.path.join(cp2k_dir, wannier_spread_file) if wannier_spread_file else None + ) + dp_sys = dpdata.LabeledSystem(cp2k_output, fmt="cp2k/output") + try: + dp_sys = set_dpff_ext_from_cp2k_output( + dp_sys, + cp2k_output, + wannier_file, + type_map, + sys_charge_map, + model_charge_map, + ewald_h, + ewald_beta, + ext_efield, + sel_type, + wannier_cutoff, + wannier_spread_file, + ) + except ValueError: + dp_sys = None + return dp_sys -def set_dplr_ext_from_cp2k_output(dp_sys: dpdata.LabeledSystem, - cp2k_output: str, - wannier_file: str, - type_map: List[str], - sys_charge_map: List[int], - model_charge_map: List[int], - ewald_h: float, - ewald_beta: float, - ext_efield, - sel_type: List[int], - ): - wannier_atoms = ase.io.read(wannier_file) - with open(cp2k_output, 'r') as fp: +def set_dpff_ext_from_cp2k_output( + dp_sys: dpdata.LabeledSystem, + cp2k_output: str, + wannier_file: str, + type_map: List[str], + sys_charge_map: List[int], + model_charge_map: List[int], + ewald_h: float, + ewald_beta: float, + ext_efield, + sel_type: List[int], + wannier_cutoff: float = 1.0, + wannier_spread_file: Optional[str] = None, +): + # with atomic_dipole + # update energy + # add ext_efield, efield, aparam + dplr_dp_sys = set_dplr_ext_from_cp2k_output( + dp_sys, + wannier_file, + type_map, + sel_type, + wannier_cutoff, + wannier_spread_file, + ) + atomic_dipole = dplr_dp_sys.data["atomic_dipole"].reshape(-1, 3) + + with open(cp2k_output, "r", encoding="UTF-8") as fp: raw_energy = get_cp2k_output_total_energy(fp) ext_efield = np.reshape(ext_efield, [1, 3]) natoms = dp_sys.get_natoms() nframes = dp_sys.get_nframes() - assert nframes == 1, 'Only support one frame' + assert nframes == 1, "Only support one frame" symbols = np.array(dp_sys.data["atom_names"])[dp_sys.data["atom_types"]] sel_ids = get_sel_ids(dp_sys, type_map, sel_type) - atomic_dipole, extended_coords = get_atomic_dipole(dp_sys, sel_ids, wannier_atoms) + ion_coords = dp_sys.data["coords"].reshape(-1, 3) + # atomic_dipole.shape = (natoms * 3) + wannier_coords = (ion_coords + atomic_dipole)[sel_ids].reshape(-1, 3) + extended_coords = np.concatenate((ion_coords, wannier_coords), axis=0) + # get extended charges extended_charges = np.zeros(len(extended_coords)) for symbol, ion_charge in zip(type_map, sys_charge_map): @@ -75,22 +128,26 @@ def set_dplr_ext_from_cp2k_output(dp_sys: dpdata.LabeledSystem, sel_symbols = symbols[sel_ids] for ii, wannier_charge in zip(sel_type, model_charge_map): sel_symbol = type_map[ii] - extended_charges[np.where(sel_symbols == sel_symbol)[0] + natoms] = wannier_charge + extended_charges[np.where(sel_symbols == sel_symbol)[0] + natoms] = ( + wannier_charge + ) total_dipole = np.sum(extended_coords * extended_charges.reshape(-1, 1), axis=0) energy = raw_energy - np.inner(total_dipole, ext_efield.reshape(3)) - dp_sys.data['energies'] = np.reshape(energy, [-1]) - pbc_efield = get_pbc_atomic_efield(dp_sys, extended_coords, extended_charges, ewald_h, ewald_beta) + dp_sys.data["energies"] = np.reshape(energy, [-1]) + pbc_efield = get_pbc_atomic_efield( + dp_sys, extended_coords, extended_charges, ewald_h, ewald_beta + ) # natoms * 3 _efield = pbc_efield + ext_efield aparam = np.linalg.norm(_efield, axis=-1) efield = np.array(_efield) / aparam.reshape(natoms, 1) - dp_sys.data['ext_efield'] = ext_efield.reshape(nframes, 3) - dp_sys.data['efield'] = efield.reshape(nframes, natoms, 3) - dp_sys.data['aparam'] = aparam.reshape(nframes, natoms, -1) - dp_sys.data['atomic_dipole'] = atomic_dipole.reshape(nframes, -1) + dp_sys.data["ext_efield"] = ext_efield.reshape(nframes, 3) + dp_sys.data["efield"] = efield.reshape(nframes, natoms, 3) + dp_sys.data["aparam"] = aparam.reshape(nframes, natoms, -1) return dp_sys + def get_cp2k_output_total_energy(fp): start_pattern = r" Total charge density g-space grids:" end_pattern = r" Total energy:" @@ -101,7 +158,7 @@ def get_cp2k_output_total_energy(fp): data_lines = [] nloop = 0 for line in fp: - line = line.strip('\n') + line = line.strip("\n") if start_pattern.match(line): flag = True elif flag and end_pattern.match(line): @@ -112,158 +169,35 @@ def get_cp2k_output_total_energy(fp): data_lines.append(line) data_lines = np.reshape(data_lines, (nloop, -1)) - tot_e = 0. + tot_e = 0.0 # grep the data from the last iteration for kw in data_lines[-1, 2:-1]: kw = kw.split(":") - k = kw[0].strip(' ') + k = kw[0].strip(" ") v = float(kw[1]) * econvs["hartree"] if k != "Fermi energy": tot_e += v return tot_e -def get_sel_ids(dp_sys, type_map, sel_type): - symbols = np.array(dp_sys.data["atom_names"])[dp_sys.data["atom_types"]] - sel_ids = [np.where(symbols == type_map[ii])[0] for ii in sel_type] - return np.concatenate(sel_ids) - - -def get_atomic_dipole(dp_sys, sel_ids, wannier_atoms, wannier_cutoff = 1.0): - from MDAnalysis.lib.distances import distance_array, minimize_vectors - - coords = dp_sys.data['coords'].reshape(-1, 3) - cellpar = cell_to_cellpar(dp_sys.data['cells'].reshape(3, 3)) - extended_coords = coords.copy() - - ref_coords = coords[sel_ids].reshape(-1, 3) - e_coords = wannier_atoms.get_positions() - dist_mat = distance_array(ref_coords, e_coords, box=cellpar) - atomic_dipole = [] - for ii, dist_vec in enumerate(dist_mat): - mask = (dist_vec < wannier_cutoff) - cn = np.sum(mask) - if cn != 4: - raise ValueError(f'wannier atoms {ii} has {cn} atoms in the cutoff range') - wc_coord_rel = e_coords[mask] - ref_coords[ii] - wc_coord_rel = minimize_vectors(wc_coord_rel, box=cellpar) - _atomic_dipole = wc_coord_rel.mean(axis=0) - atomic_dipole.append(_atomic_dipole) - wc_coord = _atomic_dipole + ref_coords[ii] - extended_coords = np.concatenate((extended_coords, wc_coord.reshape(1, 3)), axis=0) - atomic_dipole = np.reshape(atomic_dipole, (-1, 3)) - assert atomic_dipole.shape[0] == len(sel_ids) - return atomic_dipole, extended_coords - - -def get_pbc_atomic_efield(dp_sys, - extended_coords, - extended_charges, - ewald_h, - ewald_beta, - ): +def get_pbc_atomic_efield( + dp_sys, + extended_coords, + extended_charges, + ewald_h, + ewald_beta, +): from deepmd.infer.ewald_recp import EwaldRecp er = EwaldRecp(ewald_h, ewald_beta) natoms = dp_sys.get_natoms() - cell = dp_sys.data['cells'] - e, f, v = er.eval(extended_coords.reshape(1, -1), - extended_charges.reshape(1, -1), - cell.reshape(1, -1)) + cell = dp_sys.data["cells"] + e, f, v = er.eval( + extended_coords.reshape(1, -1), + extended_charges.reshape(1, -1), + cell.reshape(1, -1), + ) extended_efield = f.reshape(-1, 3) / extended_charges.reshape(-1, 1) # natoms * 3 pbc_efield = extended_efield[:natoms] return pbc_efield - - -def get_sel_type(model_path) -> List[int]: - try: - from deepmd.infer import DeepDipole - except ImportError: - raise ImportError('deepmd-kit is not installed') - - dp = DeepDipole(model_path) - return [t for t in dp.tselt] - - -def build_sel_type_assertion(sel_type, model_path: str, py_cmd='python'): - return f'''{py_cmd} -c "from deepmd.infer import DeepDipole;dp = DeepDipole({repr(model_path)});assert{repr(sel_type)}==[t for t in dp.tselt]"''' - - -def dump_dplr_lammps_data(fp, atoms: Atoms, type_map: List[str], sel_type: List[int], - sys_charge_map: List[float], model_charge_map: List[float]): - - """ - dump atoms to LAMMPS data file for DPLR - the naming convention of params follows Deepmd-Kit's - - about dplr: https://docs.deepmodeling.com/projects/deepmd/en/master/model/dplr.html - about fitting tensor: https://docs.deepmodeling.com/projects/deepmd/en/master/model/train-fitting-tensor.html - - :param fp: file pointer - :param type_map: the type map of atom type, for example, [O,H] - :param sel_type: the selected type of atom, for example, [0] means atom type 0, aka O is selected - :param sys_charge_map: the charge map of atom in system, for example, [6, 1] - :param model_charge_map: the charge map of atom in model, for example, [-8] - """ - - if len(type_map) != len(sys_charge_map): - raise ValueError(f'type_map {type_map} and sys_charge_map {sys_charge_map} must have the same length') - - if len(sel_type) != len(model_charge_map): - raise ValueError(f'sel_type {sel_type} and model_charge_map {model_charge_map} must have the same length') - - new_atoms = atoms.copy() - vtypes = get_unused_symbols(type_map, len(sel_type)) - - r_atom_ids = [] - v_atom_ids = [] - - # add virtual atoms - for atype, vtype in zip(sel_type, vtypes): - # create virtual atoms from the original atom type - v_atoms = atoms[atoms.symbols == type_map[atype]] - v_atoms.set_chemical_symbols([vtype] * len(v_atoms)) # type: ignore - - # create bonds between atom and its virtual atoms - r_atom_ids.extend(np.where(atoms.symbols == type_map[atype])[0]) - v_atom_ids.extend(np.arange(len(v_atoms)) + len(new_atoms)) # type: ignore - # this should be last - new_atoms += v_atoms - - # build charges - charges = np.zeros(len(new_atoms)) - for atype, charge in zip(type_map + vtypes, sys_charge_map + model_charge_map): - charges[new_atoms.symbols==atype] = charge - # build bonds - n_bonds = len(r_atom_ids) - # note: the index of lammps start from 1 - bonds = np.array([ - np.arange(n_bonds) + 1, # bond id - [1] * n_bonds, # bond type - np.array(r_atom_ids) + 1, # bond left - np.array(v_atom_ids) + 1, # bond right - ], dtype=int).T - - # write lammps data - lmp_data = LammpsData(new_atoms) - lmp_data.charges = charges - lmp_data.bonds = bonds - lmp_data.write(fp, atom_style='full', specorder=type_map + vtypes) - -def get_unused_symbols(used_symbols: List[str], size: int): - """ - Get unused symbols from ase - - :param used_symbols: symbols that are already used - :param size: number of unused symbols to get - """ - from ase.data import chemical_symbols - - unused_symbols = [] - for symbol in reversed(chemical_symbols): - if symbol not in used_symbols: - unused_symbols.append(symbol) - if len(unused_symbols) == size: - break - return unused_symbols diff --git a/ai2_kit/domain/dplr.py b/ai2_kit/domain/dplr.py new file mode 100644 index 00000000..4a527f8b --- /dev/null +++ b/ai2_kit/domain/dplr.py @@ -0,0 +1,347 @@ +from typing import List, Optional + +from ase.geometry.cell import cell_to_cellpar +from ase import Atoms +import numpy as np + +import ase.io +import dpdata +import os +import glob + +from .util import LammpsData +from ai2_kit.core.log import get_logger + +logger = get_logger(__name__) + + +def dpdata_read_cp2k_dplr_data( + cp2k_dir: str, + cp2k_output: str, + wannier_file: str, + type_map: List[str], + sel_type: List[int], + wannier_cutoff: float = 1.0, + wannier_spread_file: Optional[str] = None, +): + """ + Gnereate dpdata from cp2k output and wannier file for DPLR + + :param cp2k_dir: the directory of cp2k output and wannier file + :param cp2k_output: the cp2k output file + :param wannier_file: the wannier file + :param type_map: the type map of atom type, for example, [O,H] + :param sel_type: the selected type of atom, for example, [0] means atom type 0, aka O is selected + :param wannier_cutoff: the cutoff to allocate wannier centers around atoms + :param wannier_spread_file: the wannier spread file, if provided, the spread data will be added to dp_sys + + :return dp_sys: dpdata.LabeledSystem + In addition to the common energy data, atomic_dipole data is added. + """ + cp2k_output = os.path.join(cp2k_dir, cp2k_output) + wannier_file = os.path.join(cp2k_dir, wannier_file) + wannier_spread_file = ( + os.path.join(cp2k_dir, wannier_spread_file) if wannier_spread_file else None + ) + dp_sys = dpdata.LabeledSystem(cp2k_output, fmt="cp2k/output") + try: + dp_sys = set_dplr_ext_from_cp2k_output( + dp_sys, + wannier_file, + type_map, + sel_type, + wannier_cutoff, + wannier_spread_file, + ) + except ValueError: + dp_sys = None + + return dp_sys + + +def set_dplr_ext_from_cp2k_output( + dp_sys: dpdata.LabeledSystem, + wannier_file: str, + type_map: List[str], + sel_type: List[int], + wannier_cutoff: float = 1.0, + wannier_spread_file: Optional[str] = None, +): + wannier_atoms = ase.io.read(wannier_file) + # assert np.all(wannier_atoms.symbols == "X"), ( + # "%s should include Wannier centres only" % wannier_file + # ) + mask = (wannier_atoms.symbols == "X") + wannier_atoms = wannier_atoms[mask] + + natoms = dp_sys.get_natoms() + nframes = dp_sys.get_nframes() + assert nframes == 1, "Only support one frame" + + # symbols = np.array(dp_sys.data["atom_names"])[dp_sys.data["atom_types"]] + sel_ids = get_sel_ids(dp_sys, type_map, sel_type) + + atomic_dipole, extended_coords, wannier_spread = get_atomic_dipole( + dp_sys, + sel_ids, + wannier_atoms, + wannier_cutoff, + wannier_spread_file, + ) + atomic_dipole_reformat = np.zeros((nframes, natoms, 3)) + atomic_dipole_reformat[:, sel_ids] = atomic_dipole + atomic_dipole = atomic_dipole_reformat + wannier_spread_reformat = np.zeros((nframes, natoms, 4)) + if len(wannier_spread) > 0: + wannier_spread_reformat[:, sel_ids] = wannier_spread + wannier_spread = wannier_spread_reformat + + dp_sys.data["atomic_dipole"] = atomic_dipole.reshape([nframes, natoms, 3]) + if len(wannier_spread) > 0: + dp_sys.data["wannier_spread"] = np.reshape(wannier_spread, [nframes, natoms, 4]) + return dp_sys + + +def get_sel_ids(dp_sys, type_map, sel_type): + symbols = np.array(dp_sys.data["atom_names"])[dp_sys.data["atom_types"]] + # sel_ids = [np.where(symbols == type_map[ii])[0] for ii in sel_type] + sel_ids = np.where(np.isin(symbols, np.array(type_map)[sel_type]))[0] + return sel_ids + + +def get_atomic_dipole( + dp_sys, sel_ids, wannier_atoms, wannier_cutoff=1.0, wannier_spread_file=None +): + from MDAnalysis.lib.distances import distance_array, minimize_vectors + + coords = dp_sys.data["coords"].reshape(-1, 3) + cellpar = cell_to_cellpar(dp_sys.data["cells"].reshape(3, 3)) + extended_coords = coords.copy() + + if wannier_spread_file: + full_wannier_spread = read_wannier_spread(wannier_spread_file)[:, -1] + else: + full_wannier_spread = None + + ref_coords = coords[sel_ids].reshape(-1, 3) + e_coords = wannier_atoms.get_positions() + dist_mat = distance_array(ref_coords, e_coords, box=cellpar) + atomic_dipole = [] + wannier_spread = [] + mlwc_ids = [] + for ii, dist_vec in enumerate(dist_mat): + mask = dist_vec < wannier_cutoff + cn = np.sum(mask) + if cn != 4: + raise ValueError(f"wannier atoms {ii} has {cn} atoms in the cutoff range") + mlwc_ids.append(np.where(mask)[0]) + wc_coord_rel = e_coords[mask] - ref_coords[ii] + if full_wannier_spread is not None: + wannier_spread.append(full_wannier_spread[mask]) + wc_coord_rel = minimize_vectors(wc_coord_rel, box=cellpar) + _atomic_dipole = wc_coord_rel.mean(axis=0) + atomic_dipole.append(_atomic_dipole) + wc_coord = _atomic_dipole + ref_coords[ii] + extended_coords = np.concatenate( + (extended_coords, wc_coord.reshape(1, 3)), axis=0 + ) + mlwc_ids = np.reshape(mlwc_ids, (-1)) + # exclude double counting + assert len(set(mlwc_ids.tolist())) == len(sel_ids) * 4 + atomic_dipole = np.reshape(atomic_dipole, (-1, 3)) + assert atomic_dipole.shape[0] == len(sel_ids) + return atomic_dipole, extended_coords, np.array(wannier_spread) + + +def build_sel_type_assertion(sel_type, model_path: str, py_cmd="python"): + return f'''{py_cmd} -c "from deepmd.infer import DeepDipole;dp = DeepDipole({repr(model_path)});assert{repr(sel_type)}==[t for t in dp.tselt]"''' + + +def dump_dplr_lammps_data( + fp, + atoms: Atoms, + type_map: List[str], + sel_type: List[int], + sys_charge_map: List[float], + model_charge_map: List[float], +): + """ + dump atoms to LAMMPS data file for DPLR + the naming convention of params follows DeepMD-kit's + + about dplr: https://docs.deepmodeling.com/projects/deepmd/en/master/model/dplr.html + about fitting tensor: https://docs.deepmodeling.com/projects/deepmd/en/master/model/train-fitting-tensor.html + + :param fp: file pointer + :param type_map: the type map of atom type, for example, [O,H] + :param sel_type: the selected type of atom, for example, [0] means atom type 0, aka O is selected + :param sys_charge_map: the charge map of atom in system, for example, [6, 1] + :param model_charge_map: the charge map of atom in model, for example, [-8] + """ + + if len(type_map) != len(sys_charge_map): + raise ValueError( + f"type_map {type_map} and sys_charge_map {sys_charge_map} must have the same length" + ) + + if len(sel_type) != len(model_charge_map): + raise ValueError( + f"sel_type {sel_type} and model_charge_map {model_charge_map} must have the same length" + ) + + new_atoms = atoms.copy() + vtypes = get_unused_symbols(type_map, len(sel_type)) + + r_atom_ids = [] + v_atom_ids = [] + + # add virtual atoms + for atype, vtype in zip(sel_type, vtypes): + # create virtual atoms from the original atom type + v_atoms = atoms[atoms.symbols == type_map[atype]] + v_atoms.set_chemical_symbols([vtype] * len(v_atoms)) # type: ignore + + # create bonds between atom and its virtual atoms + r_atom_ids.extend(np.where(atoms.symbols == type_map[atype])[0]) + v_atom_ids.extend(np.arange(len(v_atoms)) + len(new_atoms)) # type: ignore + # this should be last + new_atoms += v_atoms + + # build charges + charges = np.zeros(len(new_atoms)) + for atype, charge in zip(type_map + vtypes, sys_charge_map + model_charge_map): + charges[new_atoms.symbols == atype] = charge + # build bonds + n_bonds = len(r_atom_ids) + # note: the index of lammps start from 1 + bonds = np.array( + [ + np.arange(n_bonds) + 1, # bond id + [1] * n_bonds, # bond type + np.array(r_atom_ids) + 1, # bond left + np.array(v_atom_ids) + 1, # bond right + ], + dtype=int, + ).T + + # write lammps data + lmp_data = LammpsData(new_atoms) + lmp_data.charges = charges + lmp_data.bonds = bonds + lmp_data.write(fp, atom_style="full", specorder=type_map + vtypes) + + +def get_unused_symbols(used_symbols: List[str], size: int): + """ + Get unused symbols from ase + + :param used_symbols: symbols that are already used + :param size: number of unused symbols to get + """ + from ase.data import chemical_symbols + + unused_symbols = [] + for symbol in reversed(chemical_symbols): + if symbol not in used_symbols: + unused_symbols.append(symbol) + if len(unused_symbols) == size: + break + return unused_symbols + + +def get_sel_type(model_path) -> List[int]: + try: + from deepmd.infer import DeepDipole + except ImportError: + raise ImportError("deepmd-kit is not installed") + + dp = DeepDipole(model_path) + return [t for t in dp.tselt] + + +def read_wannier_spread(fname: str): + """ + Read wannier spread file generated by cp2k + + Parameters + ---------- + fname : str + wannier_spread.out file name + + Returns + ------- + wannier_spread : numpy array + wannier spread data + """ + # skip 1, 2, and the last lines + # save the others as array + with open(fname, "r", encoding="UTF-8") as f: + lines = f.readlines()[2:-1] + + wannier = [] + for line in lines: + # line to array + line = line.strip().split() + wannier.append([float(line[1]), float(line[2])]) + return np.array(wannier) + + +def dplr_v2_to_v3(data_path: str, sel_symbol: list): + atomic_data_fnames = [ + "atomic_dipole.npy", + "atomic_polarizability.npy", + "wannier_spread.npy", + ] + for atomic_data_fname in atomic_data_fnames: + fnames = glob.glob( + os.path.join(data_path, "**", atomic_data_fname), recursive=True + ) + for fname in fnames: + type_map = np.loadtxt( + os.path.join(os.path.dirname(fname), "../type_map.raw"), + dtype=str, + ) + atype = np.loadtxt( + os.path.join(os.path.dirname(fname), "../type.raw"), + dtype=int, + ) + symbols = np.array(type_map)[atype] + sel_ids = np.where(np.isin(symbols, sel_symbol))[0] + n_atoms = len(atype) + + raw_data = np.load(fname).reshape([n_frames, len(sel_ids), -1]) + n_frames = raw_data.shape[0] + n_dim = raw_data.shape[2] + + full_data = np.zeros([n_frames, n_atoms, n_dim]) + full_data[:, sel_ids] = raw_data + np.save(fname, full_data.reshape([n_frames, -1])) + + +def dplr_v3_to_v2(data_path: str, sel_symbol: list): + atomic_data_fnames = [ + "atomic_dipole.npy", + "atomic_polarizability.npy", + "wannier_spread.npy", + ] + for atomic_data_fname in atomic_data_fnames: + fnames = glob.glob( + os.path.join(data_path, "**", atomic_data_fname), recursive=True + ) + for fname in fnames: + type_map = np.loadtxt( + os.path.join(os.path.dirname(fname), "../type_map.raw"), + dtype=str, + ) + atype = np.loadtxt( + os.path.join(os.path.dirname(fname), "../type.raw"), + dtype=int, + ) + symbols = np.array(type_map)[atype] + sel_ids = np.where(np.isin(symbols, sel_symbol))[0] + n_atoms = len(atype) + + raw_data = np.load(fname) + n_frames = raw_data.shape[0] + raw_data_reshape = raw_data.reshape([n_frames, n_atoms, -1]) + np.save(fname, raw_data_reshape[:, sel_ids].reshape([n_frames, -1])) diff --git a/ai2_kit/domain/lammps.py b/ai2_kit/domain/lammps.py index 8a070d84..fab556f6 100644 --- a/ai2_kit/domain/lammps.py +++ b/ai2_kit/domain/lammps.py @@ -22,7 +22,7 @@ PRESET_LAMMPS_INPUT_TEMPLATE, ) from .data import DataFormat, artifacts_to_ase_atoms -from .dpff import dump_dplr_lammps_data +from .dplr import dump_dplr_lammps_data logger = get_logger(__name__) diff --git a/ai2_kit/tool/ase.py b/ai2_kit/tool/ase.py index 57338a71..d80da224 100644 --- a/ai2_kit/tool/ase.py +++ b/ai2_kit/tool/ase.py @@ -148,7 +148,7 @@ def write_dplr_lammps_data(self, filename: str, :param model_charge_map: the charge map of atom in model, for example, [-8] """ - from ai2_kit.domain.dpff import dump_dplr_lammps_data + from ai2_kit.domain.dplr import dump_dplr_lammps_data ensure_dir(filename.format(i=0)) for i, atoms in enumerate(self._atoms_list): with open(filename.format(i=i), 'w') as f: diff --git a/ai2_kit/tool/dpdata.py b/ai2_kit/tool/dpdata.py index ddeb3d04..411dfb71 100644 --- a/ai2_kit/tool/dpdata.py +++ b/ai2_kit/tool/dpdata.py @@ -1,8 +1,17 @@ from ai2_kit.feat.spectrum.viber import dpdata_read_cp2k_viber_data -from ai2_kit.domain.dpff import dpdata_read_cp2k_dplr_data -from ai2_kit.core.util import ensure_dir, expand_globs, list_sample, SAMPLE_METHOD, slice_from_str +from ai2_kit.domain.dplr import dpdata_read_cp2k_dplr_data, dplr_v3_to_v2 +from ai2_kit.core.util import ( + ensure_dir, + expand_globs, + list_sample, + SAMPLE_METHOD, + slice_from_str, +) from ai2_kit.core.log import get_logger +import os +import glob + from typing import Optional from dpdata.data_type import Axis, DataType import numpy as np @@ -13,19 +22,20 @@ def register_data_types(): - if getattr(dpdata, '__registed__', False): + if getattr(dpdata, "__registed__", False): return DATA_TYPES = [ DataType("fparam", np.ndarray, (Axis.NFRAMES, -1), required=False), # type: ignore - DataType("aparam", np.ndarray, (Axis.NFRAMES, Axis.NATOMS, -1), required=False), # type: ignore - DataType("efield", np.ndarray, (Axis.NFRAMES, Axis.NATOMS, 3), required=False), # type: ignore - DataType("ext_efield", np.ndarray, (Axis.NFRAMES, 3), required=False), # type: ignore - DataType("atomic_dipole", np.ndarray, (Axis.NFRAMES, -1), required=False), # type: ignore - DataType("atomic_polarizability", np.ndarray, (Axis.NFRAMES, -1), required=False), # type: ignore + DataType("aparam", np.ndarray, (Axis.NFRAMES, Axis.NATOMS, -1), required=False), # type: ignore + DataType("efield", np.ndarray, (Axis.NFRAMES, Axis.NATOMS, 3), required=False), # type: ignore + DataType("ext_efield", np.ndarray, (Axis.NFRAMES, 3), required=False), # type: ignore + DataType("atomic_dipole", np.ndarray, (Axis.NFRAMES, Axis.NATOMS, 3), required=False), # type: ignore + DataType("atomic_polarizability", np.ndarray, (Axis.NFRAMES, Axis.NATOMS, 9), required=False), # type: ignore + DataType("wannier_spread", np.ndarray, (Axis.NFRAMES, Axis.NATOMS, 4), required=False), # type: ignore ] - dpdata.System.register_data_type(*DATA_TYPES) # type: ignore - dpdata.LabeledSystem.register_data_type(*DATA_TYPES) # type: ignore + dpdata.System.register_data_type(*DATA_TYPES) # type: ignore + dpdata.LabeledSystem.register_data_type(*DATA_TYPES) # type: ignore dpdata.__registed__ = True # type: ignore @@ -34,7 +44,7 @@ def register_data_types(): class DpdataTool: - def __init__(self, verbose = False, systems: Optional[list] = None): + def __init__(self, verbose=False, systems: Optional[list] = None): self._systems = [] if systems is None else systems self._verbose = verbose @@ -75,7 +85,7 @@ def slice(self, expr: str): self._systems = self._systems[s] return self - def sample(self, size: int, method: SAMPLE_METHOD='even', **kwargs): + def sample(self, size: int, method: SAMPLE_METHOD = "even", **kwargs): """ sample data @@ -96,16 +106,25 @@ def size(self): print(len(self._systems)) return self - def write(self, out_path: str, fmt='deepmd/npy', merge: bool = True): + def write( + self, + out_path: str, + fmt="deepmd/npy", + merge: bool = True, + v2: bool = False, + sel_symbol: Optional[list] = None, + ): """ write data to specific path, support deepmd/npy, deepmd/raw, deepmd/hdf5 formats :param out_path: path to write data :param fmt: format to write, default is deepmd/npy :param merge: if True, merge all data use dpdata.MultiSystems, else write data without merging + :param v2: if True, write data in v2 format, else write data in v3 format + :param sel_symbol: the selected symbols of atom, for example, ["O", "K", "F"] means only write data of O, K, F """ ensure_dir(out_path) if len(self._systems) == 0: - raise ValueError('No data to merge') + raise ValueError("No data to merge") if merge: systems = dpdata.MultiSystems(self._systems[0]) else: @@ -114,14 +133,20 @@ def write(self, out_path: str, fmt='deepmd/npy', merge: bool = True): for system in self._systems[1:]: systems.append(system) - if fmt == 'deepmd/npy': + if fmt == "deepmd/npy": systems.to_deepmd_npy(out_path) # type: ignore - elif fmt == 'deepmd/raw': + if v2: + assert ( + sel_symbol is not None + ), "sel_symbol must be provided when v2 is True" + dplr_v3_to_v2(out_path, sel_symbol) + + elif fmt == "deepmd/raw": systems.to_deepmd_raw(out_path) # type: ignore - elif fmt == 'deepmd/hdf5': + elif fmt == "deepmd/hdf5": systems.to_deepmd_hdf5(out_path) # type: ignore else: - raise ValueError(f'Unknown fmt {fmt}') + raise ValueError(f"Unknown fmt {fmt}") def set_fparam(self, fparam): """ @@ -140,6 +165,7 @@ def eval(self, dp_model: str): :param dp_model: path to deepmd frozen model """ from deepmd.infer import DeepPot + systems = dpdata.System() systems.extend(self._systems) # merge systems to one @@ -148,12 +174,14 @@ def eval(self, dp_model: str): # remap atypes to pot's type atom_names = systems.get_atom_names() target_atom_names = pot.get_type_map() - mapping = {i: target_atom_names.index(name) for i, name in enumerate(atom_names)} + mapping = { + i: target_atom_names.index(name) for i, name in enumerate(atom_names) + } vectorized_mapping = np.vectorize(mapping.get) - atypes = vectorized_mapping(systems.data['atom_types']) - coords = systems.data['coords'] - cells = None if systems.nopbc else systems.data['cells'] + atypes = vectorized_mapping(systems.data["atom_types"]) + coords = systems.data["coords"] + cells = None if systems.nopbc else systems.data["cells"] e, f, v = pot.eval(coords=coords, cells=cells, atom_types=atypes) # type: ignore @@ -164,10 +192,10 @@ def eval(self, dp_model: str): f = f.reshape((n_frames, n_atoms, 3)) v = v.reshape((n_frames, 3, 3)) - data = {**systems.data, 'energies': e, 'forces': f, "virials": v} + data = {**systems.data, "energies": e, "forces": f, "virials": v} # replace system files self._systems = [] - self._systems.extend(dpdata.LabeledSystem.from_dict({'data':data})) # type: ignore + self._systems.extend(dpdata.LabeledSystem.from_dict({"data": data})) # type: ignore return self def to_ase(self): @@ -175,6 +203,7 @@ def to_ase(self): Convert dpdata format to ase format, and use ase tool to handle """ from .ase import AseTool + atoms_list = [] for sys in self._systems: atoms_list.extend(sys.to_ase_structure()) @@ -187,7 +216,7 @@ def _verbose_log(self, msg, **kwargs): def set_fparam(system, fparam): nframes = system.get_nframes() - system.data['fparam'] = np.tile(fparam, (nframes, 1)) + system.data["fparam"] = np.tile(fparam, (nframes, 1)) return system @@ -202,11 +231,11 @@ def read(*file_path_or_glob: str, **kwargs): :parse ignore_error: if True, ignore error when read data, default is False :param kwargs: arguments to pass to dpdata.System or dpdata.LabeledSystem """ - kwargs.setdefault('fmt', 'deepmd/npy') - ignore_error = kwargs.pop('ignore_error', False) + kwargs.setdefault("fmt", "deepmd/npy") + ignore_error = kwargs.pop("ignore_error", False) files = expand_globs(file_path_or_glob) if len(files) == 0: - raise FileNotFoundError(f'No file found in {file_path_or_glob}') + raise FileNotFoundError(f"No file found in {file_path_or_glob}") systems = [] for file in files: try: @@ -216,22 +245,26 @@ def read(*file_path_or_glob: str, **kwargs): except Exception: if not ignore_error: raise - logger.exception(f'Fail to process file {file}, ignore and continue') + logger.exception(f"Fail to process file {file}, ignore and continue") return systems def _read(data_path: str, **kwargs): # pop custom arguments or else it will be passed to dpdata.System and raise error - fmt = kwargs.pop('fmt', 'deepmd/npy') - fparam = kwargs.pop('fparam', None) - label = kwargs.pop('label', True) + fmt = kwargs.pop("fmt", "deepmd/npy") + fparam = kwargs.pop("fparam", None) + label = kwargs.pop("label", True) - if fmt == 'cp2k/viber': + if fmt == "cp2k/viber": system = dpdata_read_cp2k_viber_data(data_path, **kwargs) - elif fmt == 'cp2k/dplr': + elif fmt == "cp2k/dplr": system = dpdata_read_cp2k_dplr_data(data_path, **kwargs) else: - system = dpdata.LabeledSystem(data_path, fmt=fmt, **kwargs) if label else dpdata.System(data_path, fmt=fmt, **kwargs) + system = ( + dpdata.LabeledSystem(data_path, fmt=fmt, **kwargs) + if label + else dpdata.System(data_path, fmt=fmt, **kwargs) + ) if fparam is not None: set_fparam(system, fparam) diff --git a/doc/manual/dpdata.md b/doc/manual/dpdata.md index 695c03f3..38b81c72 100644 --- a/doc/manual/dpdata.md +++ b/doc/manual/dpdata.md @@ -52,5 +52,10 @@ ai2-kit tool dpdata read dp-h2o - slice 10: - sample 10 --method random - to_ase o # convert cp2k data to the format that can be used by deepmd dplr module -ai2-kit tool dpdata read ./path-to-cp2k-dir --fmt cp2k/dplr --cp2k_output="output" --wannier_file="wannier.xyz" --type_map="[H,O]" --sys_charge_map="[0,-2]" --model_charge_map="[0,-2]" --ewald_h=0.3 --ewald_beta=0.3 --ext_efield="[0.0, 0.0, 0.0]" --sel_type="[1, 2]" - write ./dataset +# data used in v2 +ai2-kit tool dpdata read ./path-to-cp2k-dir --fmt cp2k/dplr --cp2k_output="output" --wannier_file="wannier.xyz" --type_map="[O,H,K,F]" --sel_type="[0,2,3]" - write ./v2-dataset --v2="True" --sel_symbol="[O,K,F]" +# data used in v3 +ai2-kit tool dpdata read ./path-to-cp2k-dir --fmt cp2k/dplr --cp2k_output="output" --wannier_file="wannier.xyz" --type_map="[O,H,K,F]" --sel_type="[0,2,3]" - write ./v3-dataset +# data with wannier spread (which works for both v2 and v3) +ai2-kit tool dpdata read ./path-to-cp2k-dir --fmt cp2k/dplr --cp2k_output="output" --wannier_file="wannier.xyz" --wannier_spread_file="wannier_spread.out" --type_map="[O,H,K,F]" --sel_type="[0,2,3]" - write ./v3-dataset-with-spread ``` diff --git a/tests/data-sample/cp2k_nacl_finite_field/coord.xyz b/tests/data-sample/cp2k_nacl_finite_field/coord.xyz new file mode 100644 index 00000000..f031d72b --- /dev/null +++ b/tests/data-sample/cp2k_nacl_finite_field/coord.xyz @@ -0,0 +1,204 @@ +202 +Lattice="12.42 0.0 0.0 0.0 12.42 0.0 0.0 0.0 12.42" Properties=species:S:1:pos:R:3 pbc="T T T" +O 11.17480000 9.04417000 0.64341600 +H 11.99860000 8.48091000 0.70822300 +H 10.51310000 8.59880000 0.04030230 +O 11.24350000 3.67019000 0.36625000 +H 10.26540000 3.86427000 0.29155100 +H 11.50890000 3.66106000 1.33037000 +O 7.82385000 10.81740000 5.06340000 +H 8.67645000 10.81260000 5.58594000 +H 7.21566000 11.52440000 5.42429000 +O 0.56442300 10.44180000 10.73290000 +H 0.33381200 9.48047000 10.88350000 +H 12.20480000 11.01500000 10.98510000 +O 4.49564000 10.85640000 1.74439000 +H 4.21699000 11.20130000 2.64072000 +H 3.68345000 10.62100000 1.21061000 +O 0.66480700 10.76270000 2.55589000 +H 1.34279000 10.66270000 1.82763000 +H 0.41785700 9.85974000 2.90759000 +O 0.30945900 5.45077000 11.36020000 +H 12.15040000 6.24676000 11.18390000 +H 12.24730000 4.81468000 11.96260000 +O 2.55526000 8.37175000 2.80240000 +H 3.33097000 7.81482000 3.09922000 +H 1.97013000 8.57380000 3.58777000 +O 3.65752000 1.15585000 0.03327850 +H 3.53261000 1.80299000 0.78534200 +H 3.37572000 0.24301000 0.32876300 +O 9.86928000 9.46872000 3.57232000 +H 9.17606000 9.75251000 4.23482000 +H 10.76690000 9.45824000 4.01295000 +O 7.31386000 0.50711200 6.57778000 +H 6.37720000 0.81821400 6.41688000 +H 7.95627000 1.19064000 6.23124000 +O 2.55223000 10.54700000 0.16854500 +H 1.93134000 10.78700000 11.84230000 +H 2.63922000 9.55223000 0.22286200 +O 4.69126000 6.72194000 2.99884000 +H 5.54691000 7.09722000 2.64241000 +H 4.33723000 6.03658000 2.36248000 +O 9.92555000 11.25960000 6.70764000 +H 10.45050000 10.50660000 7.10421000 +H 10.51370000 12.06290000 6.61394000 +O 3.73183000 6.86213000 11.14270000 +H 4.00575000 6.37362000 10.31420000 +H 3.26060000 7.70741000 10.89080000 +O 9.95022000 10.77460000 9.86443000 +H 10.50800000 10.35870000 9.14613000 +H 10.46530000 11.51170000 10.30170000 +O 6.03318000 4.25438000 12.19280000 +H 5.79378000 4.66453000 11.31270000 +H 5.40717000 4.58833000 0.47747300 +O 4.81770000 3.63178000 3.83558000 +H 3.92443000 3.80358000 3.42019000 +H 4.89025000 2.66541000 4.08229000 +O 11.83390000 9.94419000 7.99409000 +H 0.22365200 10.03180000 8.57433000 +H 12.07170000 9.43988000 7.16395000 +O 6.04698000 11.50430000 11.80640000 +H 5.89940000 10.72750000 11.19410000 +H 5.80827000 11.24180000 0.32131800 +O 5.21887000 2.12183000 9.55702000 +H 5.41652000 3.08318000 9.36537000 +H 4.78539000 1.70497000 8.75807000 +O 7.93269000 0.99025400 9.55615000 +H 7.15753000 1.59498000 9.37331000 +H 8.74461000 1.53957000 9.75371000 +O 5.37340000 5.18448000 5.96068000 +H 5.46692000 4.59486000 6.76293000 +H 5.28984000 4.61958000 5.13976000 +O 8.83333000 6.13684000 5.02406000 +H 7.94882000 6.49768000 5.31975000 +H 8.77018000 5.14438000 4.91905000 +O 5.83100000 7.71613000 7.77992000 +H 5.89162000 6.79661000 8.16827000 +H 5.05677000 8.19992000 8.18800000 +O 3.63659000 9.88829000 5.19357000 +H 3.82961000 10.53490000 4.45555000 +H 2.69224000 10.00550000 5.50091000 +O 2.81587000 3.83354000 7.61859000 +H 3.18163000 2.90285000 7.62307000 +H 3.50332000 4.46359000 7.97976000 +O 2.47197000 3.21661000 11.24270000 +H 3.21785000 2.55146000 11.20760000 +H 2.13108000 3.28599000 12.18020000 +O 2.45220000 6.58508000 5.69527000 +H 2.14633000 5.80150000 5.15449000 +H 1.80535000 7.33958000 5.58424000 +O 0.38958900 12.13270000 5.22914000 +H 0.25989400 11.22700000 5.63274000 +H 0.78356700 12.03700000 4.31502000 +O 6.29482000 1.15125000 1.75534000 +H 5.81969000 0.81107200 2.56684000 +H 7.28265000 1.07542000 1.89118000 +O 7.25780000 7.04863000 10.48090000 +H 6.68673000 6.35680000 10.03910000 +H 6.70087000 7.58526000 11.11490000 +O 6.67218000 8.20717000 4.83114000 +H 7.02443000 7.86546000 3.95984000 +H 7.00183000 9.13924000 4.98141000 +O 8.75724000 9.88375000 12.05040000 +H 9.08666000 10.18710000 11.15630000 +H 7.79891000 9.60782000 11.97650000 +O 1.00131000 4.03385000 5.50174000 +H 0.11658600 4.43895000 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9.03951000 +H 11.19100000 2.05141000 9.52934000 +O 10.02270000 6.88116000 2.68327000 +H 9.72376000 6.38222000 3.49673000 +H 10.09180000 7.85567000 2.89666000 +O 11.10520000 1.35300000 6.85699000 +H 10.51270000 2.06981000 6.48946000 +H 11.86050000 1.18721000 6.22287000 +O 11.82740000 0.77596800 1.81591000 +H 0.04290630 0.11395800 2.21321000 +H 11.87630000 1.63364000 2.32778000 +O 1.46705000 6.45515000 8.65622000 +H 1.80788000 6.20728000 7.74936000 +H 1.83436000 7.34769000 8.91786000 +O 11.46340000 4.73260000 8.07731000 +H 11.66190000 5.52622000 7.50220000 +H 10.49400000 4.49931000 8.00035000 +O 9.18154000 0.77119000 2.53330000 +H 10.07760000 1.09115000 2.22560000 +H 9.02901000 1.06430000 3.47713000 +O 11.49790000 3.28939000 3.03692000 +H 11.88100000 4.19489000 3.21952000 +H 10.90520000 3.01905000 3.79557000 +O 7.27719000 10.80320000 2.41456000 +H 6.33324000 10.62080000 2.13948000 +H 7.29524000 11.09490000 3.37091000 +O 7.07980000 4.44448000 2.99939000 +H 7.91896000 3.90488000 3.06757000 +H 6.29149000 3.86084000 3.19412000 +O 3.66577000 5.42917000 0.88471200 +H 2.90623000 4.77966000 0.91997900 +H 3.54116000 6.04586000 0.10743600 +O 8.36946000 8.77089000 7.93055000 +H 8.97909000 8.13631000 8.40558000 +H 7.46131000 8.36078000 7.84649000 +O 4.01213000 1.26952000 7.23484000 +H 4.20734000 1.12745000 6.26442000 +H 3.21140000 0.73049000 7.49614000 +O 8.89641000 4.22523000 7.99581000 +H 8.99429000 4.14585000 7.00378000 +H 8.01758000 4.65107000 8.21102000 +O 6.17566000 8.31265000 0.21334500 +H 5.21722000 8.02777000 0.22828600 +H 6.62104000 8.02879000 1.06250000 +O 9.63251000 6.87318000 9.41816000 +H 8.68651000 6.97089000 9.72723000 +H 9.83211000 5.90678000 9.25617000 +O 1.53692000 3.73006000 1.53144000 +H 0.84223500 4.39382000 1.80864000 +H 1.61650000 3.01931000 2.23037000 +O 2.01200000 11.79640000 8.63486000 +H 1.42768000 11.52120000 9.39831000 +H 2.72489000 11.10900000 8.49614000 +O 8.60793000 4.57311000 0.63865700 +H 8.73579000 5.48819000 1.02112000 +H 7.67166000 4.48142000 0.29955400 +O 0.04128310 5.62916000 2.80448000 +H 11.60490000 6.09260000 2.57694000 +H 0.37417300 5.95886000 3.68793000 +O 1.45436000 7.86742000 0.30098300 +H 1.74221000 7.65697000 1.23525000 +H 1.29274000 7.01589000 12.22220000 +Na 1.12746000 4.25649000 9.54860000 +Na 6.21761000 1.32931000 11.72290000 +Na 8.02797000 11.37130000 8.15604000 +Na 4.63827000 7.41392000 5.57682000 +Na 9.70314000 10.79870000 1.49432000 +Cl 9.08852000 3.01051000 5.24255000 +Cl 4.56284000 0.52640500 4.34726000 +Cl 0.26379600 8.92415000 5.06047000 +Cl 5.65719000 4.88027000 9.09220000 +Cl 3.41455000 9.02229000 9.09565000 diff --git a/tests/data-sample/cp2k_nacl_finite_field/input.inp b/tests/data-sample/cp2k_nacl_finite_field/input.inp new file mode 100644 index 00000000..6701595c --- /dev/null +++ b/tests/data-sample/cp2k_nacl_finite_field/input.inp @@ -0,0 +1,163 @@ +&FORCE_EVAL +METHOD QS +STRESS_TENSOR NONE +&DFT +BASIS_SET_FILE_NAME BASIS_MOLOPT +BASIS_SET_FILE_NAME BASIS_ADMM +BASIS_SET_FILE_NAME BASIS_ADMM_MOLOPT +BASIS_SET_FILE_NAME BASIS_MOLOPT-HSE06 +POTENTIAL_FILE_NAME GTH_POTENTIALS +&MGRID +CUTOFF 800 +NGRIDS 5 +&END MGRID +&QS +EPS_DEFAULT 1e-13 +&END QS +&SCF +SCF_GUESS RESTART +EPS_SCF 1e-06 +MAX_SCF 25 +ADDED_MOS 0 +CHOLESKY RESTORE +&SMEAR .FALSE. +METHOD FERMI_DIRAC +ELECTRONIC_TEMPERATURE 300 +&END SMEAR +&DIAGONALIZATION .FALSE. +ALGORITHM STANDARD +&END DIAGONALIZATION +&MIXING +METHOD DIRECT_P_MIXING +ALPHA 0.4 +BETA 0.5 +NBUFFER 4 +&END MIXING +&OUTER_SCF +EPS_SCF 1e-06 +MAX_SCF 25 +&END OUTER_SCF +&OT +MINIMIZER DIIS +PRECONDITIONER FULL_SINGLE_INVERSE +ENERGY_GAP 0.1 +&END OT +&END SCF +&XC +&XC_FUNCTIONAL PBE +&END XC_FUNCTIONAL +&vdW_POTENTIAL +DISPERSION_FUNCTIONAL PAIR_POTENTIAL +&PAIR_POTENTIAL +TYPE DFTD3 +PARAMETER_FILE_NAME dftd3.dat +REFERENCE_FUNCTIONAL PBE +&END PAIR_POTENTIAL +&END vdW_POTENTIAL +&END XC +&PRINT +&V_HARTREE_CUBE +ADD_LAST NUMERIC +STRIDE 8 8 1 +&END V_HARTREE_CUBE +&E_DENSITY_CUBE +ADD_LAST NUMERIC +STRIDE 8 8 1 +&END E_DENSITY_CUBE +&MOMENTS +PERIODIC .TRUE. +FILENAME =berry_phase_moment +&END MOMENTS +&END PRINT +&LOCALIZE +METHOD JACOBI +EPS_LOCALIZATION 0.01 +&PRINT +&WANNIER_CENTERS +FILENAME =wannier.xyz +&END WANNIER_CENTERS +&TOTAL_DIPOLE +FILENAME =dipole_wannier +PERIODIC .TRUE. +&END TOTAL_DIPOLE +&END PRINT +&END LOCALIZE +&PERIODIC_EFIELD +INTENSITY 0.0002 +POLARISATION 0.0 0.0 1.0 +DISPLACEMENT_FIELD .FALSE. +&END PERIODIC_EFIELD +&END DFT +&SUBSYS +&TOPOLOGY +COORD_FILE_FORMAT XYZ +COORD_FILE_NAME coord.xyz +&END TOPOLOGY +&KIND O +POTENTIAL GTH-PBE-q6 +BASIS_SET DZVP-MOLOPT-SR-GTH +&END KIND +&KIND H +POTENTIAL GTH-PBE-q1 +BASIS_SET DZVP-MOLOPT-SR-GTH +&END KIND +&KIND Pt +POTENTIAL GTH-PBE-q10 +BASIS_SET DZVP-A5-Q10-323-MOL-T1-DERIVED_SET-1 +&END KIND +&KIND Ag +POTENTIAL GTH-PBE-q11 +BASIS_SET DZVP-MOLOPT-SR-GTH +&END KIND +&KIND Na +POTENTIAL GTH-PBE-q9 +BASIS_SET DZVP-MOLOPT-SR-GTH +&END KIND +&KIND K +POTENTIAL GTH-PBE-q9 +BASIS_SET DZVP-MOLOPT-SR-GTH +&END KIND +&KIND Li +POTENTIAL GTH-PBE-q3 +BASIS_SET DZVP-MOLOPT-SR-GTH +&END KIND +&KIND C +POTENTIAL GTH-PBE-q4 +BASIS_SET DZVP-MOLOPT-SR-GTH +&END KIND +&KIND N +POTENTIAL GTH-PBE-q5 +BASIS_SET DZVP-MOLOPT-SR-GTH +&END KIND +&KIND Cl +POTENTIAL GTH-PBE-q7 +BASIS_SET DZVP-MOLOPT-SR-GTH +&END KIND +&KIND F +POTENTIAL GTH-PBE-q7 +BASIS_SET DZVP-MOLOPT-SR-GTH +&END KIND +&KIND Mg +POTENTIAL GTH-PBE-q10 +BASIS_SET DZVP-MOLOPT-SR-GTH +&END KIND +&KIND Al +POTENTIAL GTH-PBE-q3 +BASIS_SET DZVP-MOLOPT-SR-GTH +&END KIND +&CELL +A 12.4200 0.0000 0.0000 +B 0.0000 12.4200 0.0000 +C 0.0000 0.0000 12.4200 +&END CELL +&END SUBSYS +&PRINT +&FORCES ON +&END FORCES +&STRESS_TENSOR OFF +&END STRESS_TENSOR +&END PRINT +&END FORCE_EVAL +&GLOBAL +PROJECT cp2k +&END GLOBAL \ No newline at end of file diff --git a/tests/data-sample/cp2k_nacl_finite_field/output b/tests/data-sample/cp2k_nacl_finite_field/output new file mode 100644 index 00000000..02e99957 --- /dev/null +++ b/tests/data-sample/cp2k_nacl_finite_field/output @@ -0,0 +1,2412 @@ + DBCSR| CPU Multiplication driver BLAS + DBCSR| Multrec recursion limit 512 + DBCSR| Multiplication stack size 1000 + DBCSR| Maximum elements for images UNLIMITED + DBCSR| Multiplicative factor virtual images 1 + DBCSR| Use multiplication densification T + DBCSR| Multiplication size stacks 3 + DBCSR| Number of 3D layers SINGLE + DBCSR| Use MPI memory allocation T + DBCSR| Use RMA algorithm F + DBCSR| Use Communication thread T + DBCSR| Communication thread load 87 + + + **** **** ****** ** PROGRAM STARTED AT 2023-11-23 12:35:53.447 + ***** ** *** *** ** PROGRAM STARTED ON cu026 + ** **** ****** PROGRAM STARTED BY jxzhu + ***** ** ** ** ** PROGRAM PROCESS ID 36687 + **** ** ******* ** PROGRAM STARTED IN /public/home/jxzhu/tmp_calc/5ca8f666e + be6d6458978cab0582df98bc4a1bf00/calc/ + task.000.000000 + + CP2K| version string: CP2K version 7.1 + CP2K| source code revision number: git:e635599 + CP2K| cp2kflags: omp parallel mpi3 scalapack mkl + CP2K| is freely available from https://www.cp2k.org/ + CP2K| Program compiled at Sun Sep 25 16:04:24 CST 2022 + CP2K| Program compiled on mu003 + CP2K| Program compiled for Linux-x86-64-intel + CP2K| Data directory path /public/home/jxzhu/basis/ + CP2K| Input file name input.inp + + GLOBAL| Force Environment number 1 + GLOBAL| Basis set file name BASIS_MOLOPT + GLOBAL| Potential file name GTH_POTENTIALS + GLOBAL| MM Potential file name MM_POTENTIAL + GLOBAL| Coordinate file name coord.xyz + GLOBAL| Method name CP2K + GLOBAL| Project name cp2k + GLOBAL| Preferred FFT library FFTW3 + GLOBAL| Preferred diagonalization lib. SL + GLOBAL| Run type ENERGY_FORCE + GLOBAL| All-to-all communication in single precision F + GLOBAL| FFTs using library dependent lengths F + GLOBAL| Global print level MEDIUM + GLOBAL| MPI I/O enabled T + GLOBAL| Total number of message passing processes 24 + GLOBAL| Number of threads for this process 1 + GLOBAL| This output is from process 0 + GLOBAL| CPU model name Intel(R) Xeon(R) Gold 6338 CPU @ 2.00GHz + + MEMORY| system memory details [Kb] + MEMORY| rank 0 min max average + MEMORY| MemTotal 263619172 263619172 263619172 263619172 + MEMORY| MemFree 219251172 219251172 219251172 219251172 + MEMORY| Buffers 44 44 44 44 + MEMORY| Cached 1502184 1502184 1502184 1502184 + MEMORY| Slab 1541732 1541732 1541732 1541732 + MEMORY| SReclaimable 187816 187816 187816 187816 + MEMORY| MemLikelyFree 220941216 220941216 220941216 220941216 + + WARNING : FFT library FFTW3 is not available Trying FFTSG as a default + + *** Fundamental physical constants (SI units) *** + + *** Literature: B. J. Mohr and B. N. Taylor, + *** CODATA recommended values of the fundamental physical + *** constants: 2006, Web Version 5.1 + *** http://physics.nist.gov/constants + + Speed of light in vacuum [m/s] 2.99792458000000E+08 + Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06 + Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12 + Planck constant (h) [J*s] 6.62606896000000E-34 + Planck constant (h-bar) [J*s] 1.05457162825177E-34 + Elementary charge [C] 1.60217648700000E-19 + Electron mass [kg] 9.10938215000000E-31 + Electron g factor [ ] -2.00231930436220E+00 + Proton mass [kg] 1.67262163700000E-27 + Fine-structure constant 7.29735253760000E-03 + Rydberg constant [1/m] 1.09737315685270E+07 + Avogadro constant [1/mol] 6.02214179000000E+23 + Boltzmann constant [J/K] 1.38065040000000E-23 + Atomic mass unit [kg] 1.66053878200000E-27 + Bohr radius [m] 5.29177208590000E-11 + + *** Conversion factors *** + + [u] -> [a.u.] 1.82288848426455E+03 + [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00 + [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01 + [a.u.] -> [s] 2.41888432650478E-17 + [a.u.] -> [fs] 2.41888432650478E-02 + [a.u.] -> [J] 4.35974393937059E-18 + [a.u.] -> [N] 8.23872205491840E-08 + [a.u.] -> [K] 3.15774647902944E+05 + [a.u.] -> [kJ/mol] 2.62549961709828E+03 + [a.u.] -> [kcal/mol] 6.27509468713739E+02 + [a.u.] -> [Pa] 2.94210107994716E+13 + [a.u.] -> [bar] 2.94210107994716E+08 + [a.u.] -> [atm] 2.90362800883016E+08 + [a.u.] -> [eV] 2.72113838565563E+01 + [a.u.] -> [Hz] 6.57968392072181E+15 + [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 + [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 + + + CELL_TOP| Volume [angstrom^3]: 1915.864 + CELL_TOP| Vector a [angstrom 12.420 0.000 0.000 |a| = 12.420 + CELL_TOP| Vector b [angstrom 0.000 12.420 0.000 |b| = 12.420 + CELL_TOP| Vector c [angstrom 0.000 0.000 12.420 |c| = 12.420 + CELL_TOP| Angle (b,c), alpha [degree]: 90.000 + CELL_TOP| Angle (a,c), beta [degree]: 90.000 + CELL_TOP| Angle (a,b), gamma [degree]: 90.000 + CELL_TOP| Numerically orthorhombic: YES + + GENERATE| Preliminary Number of Bonds generated: 0 + GENERATE| Achieved consistency in connectivity generation. + + CELL| Volume [angstrom^3]: 1915.864 + CELL| Vector a [angstrom]: 12.420 0.000 0.000 |a| = 12.420 + CELL| Vector b [angstrom]: 0.000 12.420 0.000 |b| = 12.420 + CELL| Vector c [angstrom]: 0.000 0.000 12.420 |c| = 12.420 + CELL| Angle (b,c), alpha [degree]: 90.000 + CELL| Angle (a,c), beta [degree]: 90.000 + CELL| Angle (a,b), gamma [degree]: 90.000 + CELL| Numerically orthorhombic: YES + + CELL_REF| Volume [angstrom^3]: 1915.864 + CELL_REF| Vector a [angstrom 12.420 0.000 0.000 |a| = 12.420 + CELL_REF| Vector b [angstrom 0.000 12.420 0.000 |b| = 12.420 + CELL_REF| Vector c [angstrom 0.000 0.000 12.420 |c| = 12.420 + CELL_REF| Angle (b,c), alpha [degree]: 90.000 + CELL_REF| Angle (a,c), beta [degree]: 90.000 + CELL_REF| Angle (a,b), gamma [degree]: 90.000 + CELL_REF| Numerically orthorhombic: YES + + ******************************************************************************* + ******************************************************************************* + ** ** + ** ##### ## ## ** + ** ## ## ## ## ## ** + ** ## ## ## ###### ** + ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** + ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** + ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** + ** ## ### ## ## ## ## ## ## ## ## ## ## ** + ** ####### ##### ## ##### ## ## #### ## ##### ## ** + ** ## ## ** + ** ** + ** ... make the atoms dance ** + ** ** + ** Copyright (C) by CP2K developers group (2000 - 2019) ** + ** ** + ******************************************************************************* + + DFT| Spin restricted Kohn-Sham (RKS) calculation RKS + DFT| Multiplicity 1 + DFT| Number of spin states 1 + DFT| Charge 0 + DFT| Self-interaction correction (SIC) NO + DFT| Cutoffs: density 1.000000E-10 + DFT| gradient 1.000000E-10 + DFT| tau 1.000000E-10 + DFT| cutoff_smoothing_range 0.000000E+00 + DFT| XC density smoothing NONE + DFT| XC derivatives PW + FUNCTIONAL| ROUTINE=NEW + FUNCTIONAL| PBE: + FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18, + FUNCTIONAL| pp. 3865-3868, (1996){spin unpolarized} + vdW POTENTIAL| Pair Potential + vdW POTENTIAL| DFT-D3 (Version 3.1) + vdW POTENTIAL| Potential Form: S. Grimme et al, JCP 132: 154104 (2010) + vdW POTENTIAL| Zero Damping + vdW POTENTIAL| Cutoff Radius [Bohr]: 20.00 + vdW POTENTIAL| s6 Scaling Factor: 1.0000 + vdW POTENTIAL| sr6 Scaling Factor: 1.2170 + vdW POTENTIAL| s8 Scaling Factor: 0.7220 + vdW POTENTIAL| Cutoff for CN calculation: 0.1000E-05 + + QS| Method: GPW + QS| Density plane wave grid type NON-SPHERICAL FULLSPACE + QS| Number of grid levels: 5 + QS| Density cutoff [a.u.]: 400.0 + QS| Multi grid cutoff [a.u.]: 1) grid level 400.0 + QS| 2) grid level 133.3 + QS| 3) grid level 44.4 + QS| 4) grid level 14.8 + QS| 5) grid level 4.9 + QS| Grid level progression factor: 3.0 + QS| Relative density cutoff [a.u.]: 20.0 + QS| Consistent realspace mapping and integration + QS| Interaction thresholds: eps_pgf_orb: 3.2E-07 + QS| eps_filter_matrix: 0.0E+00 + QS| eps_core_charge: 1.0E-15 + QS| eps_rho_gspace: 1.0E-13 + QS| eps_rho_rspace: 1.0E-13 + QS| eps_gvg_rspace: 3.2E-07 + QS| eps_ppl: 1.0E-02 + QS| eps_ppnl: 3.2E-09 + + + ATOMIC KIND INFORMATION + + 1. Atomic kind: O Number of atoms: 64 + + Orbital Basis Set DZVP-MOLOPT-SR-GTH + + Number of orbital shell sets: 1 + Number of orbital shells: 5 + Number of primitive Cartesian functions: 5 + Number of Cartesian basis functions: 14 + Number of spherical basis functions: 13 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 10.389228 0.396646 + 3.849621 0.208811 + 1.388401 -0.301641 + 0.496955 -0.274061 + 0.162492 -0.033677 + + 1 2 3s 10.389228 0.303673 + 3.849621 0.240943 + 1.388401 -0.313066 + 0.496955 -0.043055 + 0.162492 0.213991 + + 1 3 3px 10.389228 -1.530415 + 3.849621 -1.371928 + 1.388401 -0.761951 + 0.496955 -0.253695 + 0.162492 -0.035541 + 1 3 3py 10.389228 -1.530415 + 3.849621 -1.371928 + 1.388401 -0.761951 + 0.496955 -0.253695 + 0.162492 -0.035541 + 1 3 3pz 10.389228 -1.530415 + 3.849621 -1.371928 + 1.388401 -0.761951 + 0.496955 -0.253695 + 0.162492 -0.035541 + + 1 4 4px 10.389228 -0.565392 + 3.849621 -0.038231 + 1.388401 -0.382373 + 0.496955 0.179070 + 0.162492 0.122714 + 1 4 4py 10.389228 -0.565392 + 3.849621 -0.038231 + 1.388401 -0.382373 + 0.496955 0.179070 + 0.162492 0.122714 + 1 4 4pz 10.389228 -0.565392 + 3.849621 -0.038231 + 1.388401 -0.382373 + 0.496955 0.179070 + 0.162492 0.122714 + + 1 5 4dx2 10.389228 1.867377 + 3.849621 0.670994 + 1.388401 1.353441 + 0.496955 0.273538 + 0.162492 0.006620 + 1 5 4dxy 10.389228 3.234392 + 3.849621 1.162195 + 1.388401 2.344229 + 0.496955 0.473781 + 0.162492 0.011466 + 1 5 4dxz 10.389228 3.234392 + 3.849621 1.162195 + 1.388401 2.344229 + 0.496955 0.473781 + 0.162492 0.011466 + 1 5 4dy2 10.389228 1.867377 + 3.849621 0.670994 + 1.388401 1.353441 + 0.496955 0.273538 + 0.162492 0.006620 + 1 5 4dyz 10.389228 3.234392 + 3.849621 1.162195 + 1.388401 2.344229 + 0.496955 0.473781 + 0.162492 0.011466 + 1 5 4dz2 10.389228 1.867377 + 3.849621 0.670994 + 1.388401 1.353441 + 0.496955 0.273538 + 0.162492 0.006620 + + GTH Potential information for GTH-PBE-q6 + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 8.360253 + Electronic configuration (s p d ...): 2 4 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.244554 -16.667215 2.487311 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.220956 18.337458 + 1 0.211332 + + 2. Atomic kind: H Number of atoms: 128 + + Orbital Basis Set DZVP-MOLOPT-SR-GTH + + Number of orbital shell sets: 1 + Number of orbital shells: 3 + Number of primitive Cartesian functions: 5 + Number of Cartesian basis functions: 5 + Number of spherical basis functions: 5 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 10.068468 -0.133023 + 2.680223 -0.177618 + 0.791502 -0.258419 + 0.239116 -0.107525 + 0.082193 -0.014019 + + 1 2 3s 10.068468 0.344673 + 2.680223 1.819821 + 0.791502 -0.999069 + 0.239116 0.017430 + 0.082193 0.082660 + + 1 3 3px 10.068468 0.155326 + 2.680223 0.367157 + 0.791502 0.311480 + 0.239116 0.080105 + 0.082193 0.033440 + 1 3 3py 10.068468 0.155326 + 2.680223 0.367157 + 0.791502 0.311480 + 0.239116 0.080105 + 0.082193 0.033440 + 1 3 3pz 10.068468 0.155326 + 2.680223 0.367157 + 0.791502 0.311480 + 0.239116 0.080105 + 0.082193 0.033440 + + GTH Potential information for GTH-PBE-q1 + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 12.500000 + Electronic configuration (s p d ...): 1 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.200000 -4.178900 0.724463 + + 3. Atomic kind: Na Number of atoms: 5 + + Orbital Basis Set DZVP-MOLOPT-SR-GTH + + Number of orbital shell sets: 1 + Number of orbital shells: 5 + Number of primitive Cartesian functions: 7 + Number of Cartesian basis functions: 9 + Number of spherical basis functions: 9 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 23.518801 0.288931 + 11.135656 0.787174 + 4.647814 -0.190850 + 1.866708 -0.573823 + 0.734684 -0.276866 + 0.275673 -0.024211 + 0.049895 -0.000019 + + 1 2 3s 23.518801 0.039212 + 11.135656 0.138585 + 4.647814 -0.048916 + 1.866708 -0.102378 + 0.734684 -0.139633 + 0.275673 0.012767 + 0.049895 0.077569 + + 1 3 4s 23.518801 0.303698 + 11.135656 -0.548845 + 4.647814 0.534441 + 1.866708 -0.220920 + 0.734684 0.980584 + 0.275673 -0.653367 + 0.049895 0.063703 + + 1 4 3px 23.518801 -2.919466 + 11.135656 -2.855941 + 4.647814 -2.579491 + 1.866708 -1.208264 + 0.734684 -0.321406 + 0.275673 -0.035032 + 0.049895 -0.000067 + 1 4 3py 23.518801 -2.919466 + 11.135656 -2.855941 + 4.647814 -2.579491 + 1.866708 -1.208264 + 0.734684 -0.321406 + 0.275673 -0.035032 + 0.049895 -0.000067 + 1 4 3pz 23.518801 -2.919466 + 11.135656 -2.855941 + 4.647814 -2.579491 + 1.866708 -1.208264 + 0.734684 -0.321406 + 0.275673 -0.035032 + 0.049895 -0.000067 + + 1 5 4px 23.518801 -0.381914 + 11.135656 -0.488169 + 4.647814 -0.407378 + 1.866708 -0.201739 + 0.734684 -0.078845 + 0.275673 0.043427 + 0.049895 0.031563 + 1 5 4py 23.518801 -0.381914 + 11.135656 -0.488169 + 4.647814 -0.407378 + 1.866708 -0.201739 + 0.734684 -0.078845 + 0.275673 0.043427 + 0.049895 0.031563 + 1 5 4pz 23.518801 -0.381914 + 11.135656 -0.488169 + 4.647814 -0.407378 + 1.866708 -0.201739 + 0.734684 -0.078845 + 0.275673 0.043427 + 0.049895 0.031563 + + GTH Potential information for GTH-PBE-q9 + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 8.937631 + Electronic configuration (s p d ...): 3 6 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.236523 0.295105 -0.913885 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.143560 34.601492 + 1 0.129932 -14.277462 + + 4. Atomic kind: Cl Number of atoms: 5 + + Orbital Basis Set DZVP-MOLOPT-SR-GTH + + Number of orbital shell sets: 1 + Number of orbital shells: 5 + Number of primitive Cartesian functions: 4 + Number of Cartesian basis functions: 14 + Number of spherical basis functions: 13 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 2.379078 0.403013 + 1.470718 0.018727 + 0.461213 -0.342539 + 0.150015 -0.058490 + + 1 2 3s 2.379078 0.556232 + 1.470718 0.430620 + 0.461213 -0.745502 + 0.150015 0.311453 + + 1 3 3px 2.379078 0.636316 + 1.470718 -0.580855 + 0.461213 -0.325785 + 0.150015 -0.051764 + 1 3 3py 2.379078 0.636316 + 1.470718 -0.580855 + 0.461213 -0.325785 + 0.150015 -0.051764 + 1 3 3pz 2.379078 0.636316 + 1.470718 -0.580855 + 0.461213 -0.325785 + 0.150015 -0.051764 + + 1 4 4px 2.379078 0.838044 + 1.470718 -0.610657 + 0.461213 -0.295677 + 0.150015 0.171492 + 1 4 4py 2.379078 0.838044 + 1.470718 -0.610657 + 0.461213 -0.295677 + 0.150015 0.171492 + 1 4 4pz 2.379078 0.838044 + 1.470718 -0.610657 + 0.461213 -0.295677 + 0.150015 0.171492 + + 1 5 4dx2 2.379078 0.509952 + 1.470718 0.891639 + 0.461213 0.295732 + 0.150015 0.008371 + 1 5 4dxy 2.379078 0.883263 + 1.470718 1.544364 + 0.461213 0.512223 + 0.150015 0.014498 + 1 5 4dxz 2.379078 0.883263 + 1.470718 1.544364 + 0.461213 0.512223 + 0.150015 0.014498 + 1 5 4dy2 2.379078 0.509952 + 1.470718 0.891639 + 0.461213 0.295732 + 0.150015 0.008371 + 1 5 4dyz 2.379078 0.883263 + 1.470718 1.544364 + 0.461213 0.512223 + 0.150015 0.014498 + 1 5 4dz2 2.379078 0.509952 + 1.470718 0.891639 + 0.461213 0.295732 + 0.150015 0.008371 + + GTH Potential information for GTH-PBE-q7 + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 2.974420 + Electronic configuration (s p d ...): 2 5 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.410000 -6.392082 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.339539 15.218990 -4.934523 + -4.934523 6.370442 + 1 0.378474 4.338775 + + + MOLECULE KIND INFORMATION + + + All atoms are their own molecule, skipping detailed information + + + TOTAL NUMBERS AND MAXIMUM NUMBERS + + Total number of - Atomic kinds: 4 + - Atoms: 202 + - Shell sets: 202 + - Shells: 754 + - Primitive Cartesian functions: 1015 + - Cartesian basis functions: 1651 + - Spherical basis functions: 1582 + + Maximum angular momentum of- Orbital basis functions: 2 + - Local part of the GTH pseudopotential: 2 + - Non-local part of the GTH pseudopotential: 2 + + + MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom + + Atom Kind Element X Y Z Z(eff) Mass + + 1 1 O 8 11.174800 9.044170 0.643416 6.00 15.9994 + 2 2 H 1 11.998600 8.480910 0.708223 1.00 1.0079 + 3 2 H 1 10.513100 8.598800 0.040302 1.00 1.0079 + 4 1 O 8 11.243500 3.670190 0.366250 6.00 15.9994 + 5 2 H 1 10.265400 3.864270 0.291551 1.00 1.0079 + 6 2 H 1 11.508900 3.661060 1.330370 1.00 1.0079 + 7 1 O 8 7.823850 10.817400 5.063400 6.00 15.9994 + 8 2 H 1 8.676450 10.812600 5.585940 1.00 1.0079 + 9 2 H 1 7.215660 11.524400 5.424290 1.00 1.0079 + 10 1 O 8 0.564423 10.441800 10.732900 6.00 15.9994 + 11 2 H 1 0.333812 9.480470 10.883500 1.00 1.0079 + 12 2 H 1 12.204800 11.015000 10.985100 1.00 1.0079 + 13 1 O 8 4.495640 10.856400 1.744390 6.00 15.9994 + 14 2 H 1 4.216990 11.201300 2.640720 1.00 1.0079 + 15 2 H 1 3.683450 10.621000 1.210610 1.00 1.0079 + 16 1 O 8 0.664807 10.762700 2.555890 6.00 15.9994 + 17 2 H 1 1.342790 10.662700 1.827630 1.00 1.0079 + 18 2 H 1 0.417857 9.859740 2.907590 1.00 1.0079 + 19 1 O 8 0.309459 5.450770 11.360200 6.00 15.9994 + 20 2 H 1 12.150400 6.246760 11.183900 1.00 1.0079 + 21 2 H 1 12.247300 4.814680 11.962600 1.00 1.0079 + 22 1 O 8 2.555260 8.371750 2.802400 6.00 15.9994 + 23 2 H 1 3.330970 7.814820 3.099220 1.00 1.0079 + 24 2 H 1 1.970130 8.573800 3.587770 1.00 1.0079 + 25 1 O 8 3.657520 1.155850 0.033279 6.00 15.9994 + 26 2 H 1 3.532610 1.802990 0.785342 1.00 1.0079 + 27 2 H 1 3.375720 0.243010 0.328763 1.00 1.0079 + 28 1 O 8 9.869280 9.468720 3.572320 6.00 15.9994 + 29 2 H 1 9.176060 9.752510 4.234820 1.00 1.0079 + 30 2 H 1 10.766900 9.458240 4.012950 1.00 1.0079 + 31 1 O 8 7.313860 0.507112 6.577780 6.00 15.9994 + 32 2 H 1 6.377200 0.818214 6.416880 1.00 1.0079 + 33 2 H 1 7.956270 1.190640 6.231240 1.00 1.0079 + 34 1 O 8 2.552230 10.547000 0.168545 6.00 15.9994 + 35 2 H 1 1.931340 10.787000 11.842300 1.00 1.0079 + 36 2 H 1 2.639220 9.552230 0.222862 1.00 1.0079 + 37 1 O 8 4.691260 6.721940 2.998840 6.00 15.9994 + 38 2 H 1 5.546910 7.097220 2.642410 1.00 1.0079 + 39 2 H 1 4.337230 6.036580 2.362480 1.00 1.0079 + 40 1 O 8 9.925550 11.259600 6.707640 6.00 15.9994 + 41 2 H 1 10.450500 10.506600 7.104210 1.00 1.0079 + 42 2 H 1 10.513700 12.062900 6.613940 1.00 1.0079 + 43 1 O 8 3.731830 6.862130 11.142700 6.00 15.9994 + 44 2 H 1 4.005750 6.373620 10.314200 1.00 1.0079 + 45 2 H 1 3.260600 7.707410 10.890800 1.00 1.0079 + 46 1 O 8 9.950220 10.774600 9.864430 6.00 15.9994 + 47 2 H 1 10.508000 10.358700 9.146130 1.00 1.0079 + 48 2 H 1 10.465300 11.511700 10.301700 1.00 1.0079 + 49 1 O 8 6.033180 4.254380 12.192800 6.00 15.9994 + 50 2 H 1 5.793780 4.664530 11.312700 1.00 1.0079 + 51 2 H 1 5.407170 4.588330 0.477473 1.00 1.0079 + 52 1 O 8 4.817700 3.631780 3.835580 6.00 15.9994 + 53 2 H 1 3.924430 3.803580 3.420190 1.00 1.0079 + 54 2 H 1 4.890250 2.665410 4.082290 1.00 1.0079 + 55 1 O 8 11.833900 9.944190 7.994090 6.00 15.9994 + 56 2 H 1 0.223652 10.031800 8.574330 1.00 1.0079 + 57 2 H 1 12.071700 9.439880 7.163950 1.00 1.0079 + 58 1 O 8 6.046980 11.504300 11.806400 6.00 15.9994 + 59 2 H 1 5.899400 10.727500 11.194100 1.00 1.0079 + 60 2 H 1 5.808270 11.241800 0.321318 1.00 1.0079 + 61 1 O 8 5.218870 2.121830 9.557020 6.00 15.9994 + 62 2 H 1 5.416520 3.083180 9.365370 1.00 1.0079 + 63 2 H 1 4.785390 1.704970 8.758070 1.00 1.0079 + 64 1 O 8 7.932690 0.990254 9.556150 6.00 15.9994 + 65 2 H 1 7.157530 1.594980 9.373310 1.00 1.0079 + 66 2 H 1 8.744610 1.539570 9.753710 1.00 1.0079 + 67 1 O 8 5.373400 5.184480 5.960680 6.00 15.9994 + 68 2 H 1 5.466920 4.594860 6.762930 1.00 1.0079 + 69 2 H 1 5.289840 4.619580 5.139760 1.00 1.0079 + 70 1 O 8 8.833330 6.136840 5.024060 6.00 15.9994 + 71 2 H 1 7.948820 6.497680 5.319750 1.00 1.0079 + 72 2 H 1 8.770180 5.144380 4.919050 1.00 1.0079 + 73 1 O 8 5.831000 7.716130 7.779920 6.00 15.9994 + 74 2 H 1 5.891620 6.796610 8.168270 1.00 1.0079 + 75 2 H 1 5.056770 8.199920 8.188000 1.00 1.0079 + 76 1 O 8 3.636590 9.888290 5.193570 6.00 15.9994 + 77 2 H 1 3.829610 10.534900 4.455550 1.00 1.0079 + 78 2 H 1 2.692240 10.005500 5.500910 1.00 1.0079 + 79 1 O 8 2.815870 3.833540 7.618590 6.00 15.9994 + 80 2 H 1 3.181630 2.902850 7.623070 1.00 1.0079 + 81 2 H 1 3.503320 4.463590 7.979760 1.00 1.0079 + 82 1 O 8 2.471970 3.216610 11.242700 6.00 15.9994 + 83 2 H 1 3.217850 2.551460 11.207600 1.00 1.0079 + 84 2 H 1 2.131080 3.285990 12.180200 1.00 1.0079 + 85 1 O 8 2.452200 6.585080 5.695270 6.00 15.9994 + 86 2 H 1 2.146330 5.801500 5.154490 1.00 1.0079 + 87 2 H 1 1.805350 7.339580 5.584240 1.00 1.0079 + 88 1 O 8 0.389589 12.132700 5.229140 6.00 15.9994 + 89 2 H 1 0.259894 11.227000 5.632740 1.00 1.0079 + 90 2 H 1 0.783567 12.037000 4.315020 1.00 1.0079 + 91 1 O 8 6.294820 1.151250 1.755340 6.00 15.9994 + 92 2 H 1 5.819690 0.811072 2.566840 1.00 1.0079 + 93 2 H 1 7.282650 1.075420 1.891180 1.00 1.0079 + 94 1 O 8 7.257800 7.048630 10.480900 6.00 15.9994 + 95 2 H 1 6.686730 6.356800 10.039100 1.00 1.0079 + 96 2 H 1 6.700870 7.585260 11.114900 1.00 1.0079 + 97 1 O 8 6.672180 8.207170 4.831140 6.00 15.9994 + 98 2 H 1 7.024430 7.865460 3.959840 1.00 1.0079 + 99 2 H 1 7.001830 9.139240 4.981410 1.00 1.0079 + 100 1 O 8 8.757240 9.883750 12.050400 6.00 15.9994 + 101 2 H 1 9.086660 10.187100 11.156300 1.00 1.0079 + 102 2 H 1 7.798910 9.607820 11.976500 1.00 1.0079 + 103 1 O 8 1.001310 4.033850 5.501740 6.00 15.9994 + 104 2 H 1 0.116586 4.438950 5.732310 1.00 1.0079 + 105 2 H 1 1.591840 4.041440 6.308720 1.00 1.0079 + 106 1 O 8 0.728144 1.864240 8.689860 6.00 15.9994 + 107 2 H 1 12.320100 1.691610 8.156510 1.00 1.0079 + 108 2 H 1 1.286260 1.034920 8.716690 1.00 1.0079 + 109 1 O 8 1.847530 2.015170 3.650600 6.00 15.9994 + 110 2 H 1 2.592950 1.376990 3.843110 1.00 1.0079 + 111 2 H 1 1.551860 2.448850 4.501770 1.00 1.0079 + 112 1 O 8 11.373800 6.235150 5.796420 6.00 15.9994 + 113 2 H 1 11.801000 7.127920 5.653310 1.00 1.0079 + 114 2 H 1 10.379200 6.331490 5.757630 1.00 1.0079 + 115 1 O 8 8.634680 2.128750 12.112300 6.00 15.9994 + 116 2 H 1 9.235460 2.279810 11.327300 1.00 1.0079 + 117 2 H 1 8.725910 2.890810 0.333331 1.00 1.0079 + 118 1 O 8 5.647250 10.925800 8.423740 6.00 15.9994 + 119 2 H 1 4.967000 10.281400 8.772990 1.00 1.0079 + 120 2 H 1 5.226930 11.510800 7.730130 1.00 1.0079 + 121 1 O 8 11.995800 7.831870 10.207100 6.00 15.9994 + 122 2 H 1 0.186885 7.680960 9.430030 1.00 1.0079 + 123 2 H 1 11.050100 7.674300 9.922910 1.00 1.0079 + 124 1 O 8 7.382300 7.226810 2.519980 6.00 15.9994 + 125 2 H 1 7.475170 6.301420 2.887450 1.00 1.0079 + 126 2 H 1 8.289650 7.605940 2.338360 1.00 1.0079 + 127 1 O 8 11.256800 0.379293 11.432500 6.00 15.9994 + 128 2 H 1 10.643500 1.117110 11.150600 1.00 1.0079 + 129 2 H 1 11.501600 0.498605 12.394700 1.00 1.0079 + 130 1 O 8 10.226700 2.268740 9.680490 6.00 15.9994 + 131 2 H 1 9.941150 2.981210 9.039510 1.00 1.0079 + 132 2 H 1 11.191000 2.051410 9.529340 1.00 1.0079 + 133 1 O 8 10.022700 6.881160 2.683270 6.00 15.9994 + 134 2 H 1 9.723760 6.382220 3.496730 1.00 1.0079 + 135 2 H 1 10.091800 7.855670 2.896660 1.00 1.0079 + 136 1 O 8 11.105200 1.353000 6.856990 6.00 15.9994 + 137 2 H 1 10.512700 2.069810 6.489460 1.00 1.0079 + 138 2 H 1 11.860500 1.187210 6.222870 1.00 1.0079 + 139 1 O 8 11.827400 0.775968 1.815910 6.00 15.9994 + 140 2 H 1 0.042906 0.113958 2.213210 1.00 1.0079 + 141 2 H 1 11.876300 1.633640 2.327780 1.00 1.0079 + 142 1 O 8 1.467050 6.455150 8.656220 6.00 15.9994 + 143 2 H 1 1.807880 6.207280 7.749360 1.00 1.0079 + 144 2 H 1 1.834360 7.347690 8.917860 1.00 1.0079 + 145 1 O 8 11.463400 4.732600 8.077310 6.00 15.9994 + 146 2 H 1 11.661900 5.526220 7.502200 1.00 1.0079 + 147 2 H 1 10.494000 4.499310 8.000350 1.00 1.0079 + 148 1 O 8 9.181540 0.771190 2.533300 6.00 15.9994 + 149 2 H 1 10.077600 1.091150 2.225600 1.00 1.0079 + 150 2 H 1 9.029010 1.064300 3.477130 1.00 1.0079 + 151 1 O 8 11.497900 3.289390 3.036920 6.00 15.9994 + 152 2 H 1 11.881000 4.194890 3.219520 1.00 1.0079 + 153 2 H 1 10.905200 3.019050 3.795570 1.00 1.0079 + 154 1 O 8 7.277190 10.803200 2.414560 6.00 15.9994 + 155 2 H 1 6.333240 10.620800 2.139480 1.00 1.0079 + 156 2 H 1 7.295240 11.094900 3.370910 1.00 1.0079 + 157 1 O 8 7.079800 4.444480 2.999390 6.00 15.9994 + 158 2 H 1 7.918960 3.904880 3.067570 1.00 1.0079 + 159 2 H 1 6.291490 3.860840 3.194120 1.00 1.0079 + 160 1 O 8 3.665770 5.429170 0.884712 6.00 15.9994 + 161 2 H 1 2.906230 4.779660 0.919979 1.00 1.0079 + 162 2 H 1 3.541160 6.045860 0.107436 1.00 1.0079 + 163 1 O 8 8.369460 8.770890 7.930550 6.00 15.9994 + 164 2 H 1 8.979090 8.136310 8.405580 1.00 1.0079 + 165 2 H 1 7.461310 8.360780 7.846490 1.00 1.0079 + 166 1 O 8 4.012130 1.269520 7.234840 6.00 15.9994 + 167 2 H 1 4.207340 1.127450 6.264420 1.00 1.0079 + 168 2 H 1 3.211400 0.730490 7.496140 1.00 1.0079 + 169 1 O 8 8.896410 4.225230 7.995810 6.00 15.9994 + 170 2 H 1 8.994290 4.145850 7.003780 1.00 1.0079 + 171 2 H 1 8.017580 4.651070 8.211020 1.00 1.0079 + 172 1 O 8 6.175660 8.312650 0.213345 6.00 15.9994 + 173 2 H 1 5.217220 8.027770 0.228286 1.00 1.0079 + 174 2 H 1 6.621040 8.028790 1.062500 1.00 1.0079 + 175 1 O 8 9.632510 6.873180 9.418160 6.00 15.9994 + 176 2 H 1 8.686510 6.970890 9.727230 1.00 1.0079 + 177 2 H 1 9.832110 5.906780 9.256170 1.00 1.0079 + 178 1 O 8 1.536920 3.730060 1.531440 6.00 15.9994 + 179 2 H 1 0.842235 4.393820 1.808640 1.00 1.0079 + 180 2 H 1 1.616500 3.019310 2.230370 1.00 1.0079 + 181 1 O 8 2.012000 11.796400 8.634860 6.00 15.9994 + 182 2 H 1 1.427680 11.521200 9.398310 1.00 1.0079 + 183 2 H 1 2.724890 11.109000 8.496140 1.00 1.0079 + 184 1 O 8 8.607930 4.573110 0.638657 6.00 15.9994 + 185 2 H 1 8.735790 5.488190 1.021120 1.00 1.0079 + 186 2 H 1 7.671660 4.481420 0.299554 1.00 1.0079 + 187 1 O 8 0.041283 5.629160 2.804480 6.00 15.9994 + 188 2 H 1 11.604900 6.092600 2.576940 1.00 1.0079 + 189 2 H 1 0.374173 5.958860 3.687930 1.00 1.0079 + 190 1 O 8 1.454360 7.867420 0.300983 6.00 15.9994 + 191 2 H 1 1.742210 7.656970 1.235250 1.00 1.0079 + 192 2 H 1 1.292740 7.015890 12.222200 1.00 1.0079 + 193 3 Na 11 1.127460 4.256490 9.548600 9.00 22.9898 + 194 3 Na 11 6.217610 1.329310 11.722900 9.00 22.9898 + 195 3 Na 11 8.027970 11.371300 8.156040 9.00 22.9898 + 196 3 Na 11 4.638270 7.413920 5.576820 9.00 22.9898 + 197 3 Na 11 9.703140 10.798700 1.494320 9.00 22.9898 + 198 4 Cl 17 9.088520 3.010510 5.242550 7.00 35.4530 + 199 4 Cl 17 4.562840 0.526405 4.347260 7.00 35.4530 + 200 4 Cl 17 0.263796 8.924150 5.060470 7.00 35.4530 + 201 4 Cl 17 5.657190 4.880270 9.092200 7.00 35.4530 + 202 4 Cl 17 3.414550 9.022290 9.095650 7.00 35.4530 + + + + + SCF PARAMETERS Density guess: RESTART + -------------------------------------------------------- + max_scf: 25 + max_scf_history: 0 + max_diis: 4 + -------------------------------------------------------- + eps_scf: 1.00E-06 + eps_scf_history: 0.00E+00 + eps_diis: 1.00E-01 + eps_eigval: 1.00E-05 + -------------------------------------------------------- + level_shift [a.u.]: 0.00 + -------------------------------------------------------- + Outer loop SCF in use + No variables optimised in outer loop + eps_scf 1.00E-06 + max_scf 25 + No outer loop optimization + step_size 5.00E-01 + + PW_GRID| Information for grid number 1 + PW_GRID| Grid distributed over 24 processors + PW_GRID| Real space group dimensions 24 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 400.0 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -108 107 Points: 216 + PW_GRID| Bounds 2 -108 107 Points: 216 + PW_GRID| Bounds 3 -108 107 Points: 216 + PW_GRID| Volume element (a.u.^3) 0.1283E-02 Volume (a.u.^3) 12928.8946 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 419904.0 419904 419904 + PW_GRID| G-Rays 1944.0 1944 1944 + PW_GRID| Real Space Points 419904.0 419904 419904 + + PW_GRID| Information for grid number 2 + PW_GRID| Number of the reference grid 1 + PW_GRID| Grid distributed over 24 processors + PW_GRID| Real space group dimensions 24 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 133.3 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -62 62 Points: 125 + PW_GRID| Bounds 2 -62 62 Points: 125 + PW_GRID| Bounds 3 -62 62 Points: 125 + PW_GRID| Volume element (a.u.^3) 0.6620E-02 Volume (a.u.^3) 12928.8946 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 81380.2 81625 81250 + PW_GRID| G-Rays 651.0 653 650 + PW_GRID| Real Space Points 81380.2 93750 78125 + + PW_GRID| Information for grid number 3 + PW_GRID| Number of the reference grid 1 + PW_GRID| Grid distributed over 24 processors + PW_GRID| Real space group dimensions 24 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 44.4 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -36 35 Points: 72 + PW_GRID| Bounds 2 -36 35 Points: 72 + PW_GRID| Bounds 3 -36 35 Points: 72 + PW_GRID| Volume element (a.u.^3) 0.3464E-01 Volume (a.u.^3) 12928.8946 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 15552.0 15768 15408 + PW_GRID| G-Rays 216.0 219 214 + PW_GRID| Real Space Points 15552.0 15552 15552 + + PW_GRID| Information for grid number 4 + PW_GRID| Number of the reference grid 1 + PW_GRID| Grid distributed over 24 processors + PW_GRID| Real space group dimensions 24 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 14.8 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -22 22 Points: 45 + PW_GRID| Bounds 2 -22 22 Points: 45 + PW_GRID| Bounds 3 -22 22 Points: 45 + PW_GRID| Volume element (a.u.^3) 0.1419 Volume (a.u.^3) 12928.8946 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 3796.9 3870 3735 + PW_GRID| G-Rays 84.4 86 83 + PW_GRID| Real Space Points 3796.9 4050 2025 + + PW_GRID| Information for grid number 5 + PW_GRID| Number of the reference grid 1 + PW_GRID| Grid distributed over 24 processors + PW_GRID| Real space group dimensions 24 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 4.9 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -12 11 Points: 24 + PW_GRID| Bounds 2 -12 11 Points: 24 + PW_GRID| Bounds 3 -12 11 Points: 24 + PW_GRID| Volume element (a.u.^3) 0.9352 Volume (a.u.^3) 12928.8946 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 576.0 648 528 + PW_GRID| G-Rays 24.0 27 22 + PW_GRID| Real Space Points 576.0 576 576 + + POISSON| Solver PERIODIC + POISSON| Periodicity XYZ + + RS_GRID| Information for grid number 1 + RS_GRID| Bounds 1 -108 107 Points: 216 + RS_GRID| Bounds 2 -108 107 Points: 216 + RS_GRID| Bounds 3 -108 107 Points: 216 + RS_GRID| Real space distribution over 4 groups + RS_GRID| Real space distribution along direction 2 + RS_GRID| Border size 33 + RS_GRID| Real space distribution over 6 groups + RS_GRID| Real space distribution along direction 3 + RS_GRID| Border size 33 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 120.0 120 120 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 102.0 102 102 + + RS_GRID| Information for grid number 2 + RS_GRID| Bounds 1 -62 62 Points: 125 + RS_GRID| Bounds 2 -62 62 Points: 125 + RS_GRID| Bounds 3 -62 62 Points: 125 + RS_GRID| Real space distribution over 4 groups + RS_GRID| Real space distribution along direction 2 + RS_GRID| Border size 23 + RS_GRID| Real space distribution over 6 groups + RS_GRID| Real space distribution along direction 3 + RS_GRID| Border size 23 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 77.2 78 77 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 66.8 67 66 + + RS_GRID| Information for grid number 3 + RS_GRID| Bounds 1 -36 35 Points: 72 + RS_GRID| Bounds 2 -36 35 Points: 72 + RS_GRID| Bounds 3 -36 35 Points: 72 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 4 + RS_GRID| Bounds 1 -22 22 Points: 45 + RS_GRID| Bounds 2 -22 22 Points: 45 + RS_GRID| Bounds 3 -22 22 Points: 45 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 5 + RS_GRID| Bounds 1 -12 11 Points: 24 + RS_GRID| Bounds 2 -12 11 Points: 24 + RS_GRID| Bounds 3 -12 11 Points: 24 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + Number of electrons: 592 + Number of occupied orbitals: 296 + Number of molecular orbitals: 296 + + Number of orbital functions: 1582 + Number of independent orbital functions: 1582 + + Extrapolation method: initial_guess + + *** WARNING in qs_initial_guess.F:280 :: User requested to restart the *** + *** wavefunction from the file named: cp2k-RESTART.wfn. This file does *** + *** not exist. Please check the existence of the file or change properly *** + *** the value of the keyword WFN_RESTART_FILE_NAME. Calculation continues *** + *** using ATOMIC GUESS. *** + + + Atomic guess: The first density matrix is obtained in terms of atomic orbitals + and electronic configurations assigned to each atomic kind + + Guess for atomic kind: O + + Electronic structure + Total number of core electrons 2.00 + Total number of valence electrons 6.00 + Total number of electrons 8.00 + Multiplicity not specified + S [ 2.00] 2.00 + P 4.00 + + + ******************************************************************************* + Iteration Convergence Energy [au] + ******************************************************************************* + 1 0.702811 -15.577904332270 + 2 0.612408 -15.588447180504 + 3 0.955344E-02 -15.655871208406 + 4 0.223754E-02 -15.655885053552 + 5 0.157183E-02 -15.655885461027 + 6 0.124953E-02 -15.655885607150 + 7 0.312011E-06 -15.655885858066 + + Energy components [Hartree] Total Energy :: -15.655885858066 + Band Energy :: -2.983128125584 + Kinetic Energy :: 11.754765134683 + Potential Energy :: -27.410650992750 + Virial (-V/T) :: 2.331875684345 + Core Energy :: -26.153522949072 + XC Energy :: -3.157392363346 + Coulomb Energy :: 13.655029454351 + Total Pseudopotential Energy :: -37.943026860963 + Local Pseudopotential Energy :: -39.220419683052 + Nonlocal Pseudopotential Energy :: 1.277392822089 + Confinement :: 0.347387772086 + + Orbital energies State L Occupation Energy[a.u.] Energy[eV] + + 1 0 2.000 -0.861522 -23.443215 + + 1 1 4.000 -0.315021 -8.572154 + + + Total Electron Density at R=0: 0.000093 + + Guess for atomic kind: H + + Electronic structure + Total number of core electrons 0.00 + Total number of valence electrons 1.00 + Total number of electrons 1.00 + Multiplicity not specified + S 1.00 + + + ******************************************************************************* + Iteration Convergence Energy [au] + ******************************************************************************* + 1 0.250972E-02 -0.375256815885 + 2 0.570752E-04 -0.375258666164 + 3 0.832405E-09 -0.375258667122 + + Energy components [Hartree] Total Energy :: -0.375258667122 + Band Energy :: -0.076317618391 + Kinetic Energy :: 0.771356566341 + Potential Energy :: -1.146615233463 + Virial (-V/T) :: 1.486491829455 + Core Energy :: -0.456090715790 + XC Energy :: -0.314218627334 + Coulomb Energy :: 0.395050676003 + Total Pseudopotential Energy :: -1.238482237174 + Local Pseudopotential Energy :: -1.238482237174 + Nonlocal Pseudopotential Energy :: 0.000000000000 + Confinement :: 0.110349550431 + + Orbital energies State L Occupation Energy[a.u.] Energy[eV] + + 1 0 1.000 -0.076318 -2.076708 + + + Total Electron Density at R=0: 0.425022 + + Guess for atomic kind: Na + + Electronic structure + Total number of core electrons 2.00 + Total number of valence electrons 9.00 + Total number of electrons 11.00 + Multiplicity not specified + S [ 2.00] 2.00 1.00 + P 6.00 + + + ******************************************************************************* + Iteration Convergence Energy [au] + ******************************************************************************* + 1 0.708123 -46.859771414279 + 2 0.131650 -46.927516281371 + 3 0.147329E-03 -46.931632581654 + 4 0.318297E-04 -46.931632628122 + 5 0.657977E-06 -46.931632628352 + + Energy components [Hartree] Total Energy :: -46.931632628352 + Band Energy :: -10.319177157380 + Kinetic Energy :: 37.084525854891 + Potential Energy :: -84.016158483243 + Virial (-V/T) :: 2.265531419007 + Core Energy :: -78.854643215276 + XC Energy :: -6.849420795987 + Coulomb Energy :: 38.772431382911 + Total Pseudopotential Energy :: -115.970651800478 + Local Pseudopotential Energy :: -110.013328943781 + Nonlocal Pseudopotential Energy :: -5.957322856697 + Confinement :: 0.314827303107 + + Orbital energies State L Occupation Energy[a.u.] Energy[eV] + + 1 0 2.000 -2.062721 -56.129493 + 2 0 1.000 -0.072016 -1.959658 + + 1 1 6.000 -1.020286 -27.763408 + + + Total Electron Density at R=0: 0.000429 + + Guess for atomic kind: Cl + + Electronic structure + Total number of core electrons 10.00 + Total number of valence electrons 7.00 + Total number of electrons 17.00 + Multiplicity not specified + S [ 2.00 2.00] 2.00 + P [ 6.00] 5.00 + + + ******************************************************************************* + Iteration Convergence Energy [au] + ******************************************************************************* + 1 0.308984E-01 -14.773680875475 + 2 0.201549E-01 -14.773801336480 + 3 0.133732E-03 -14.773873182742 + 4 0.125362E-08 -14.773873185973 + + Energy components [Hartree] Total Energy :: -14.773873185973 + Band Energy :: -2.954845295190 + Kinetic Energy :: 5.562225175686 + Potential Energy :: -20.336098361659 + Virial (-V/T) :: 3.656108431308 + Core Energy :: -24.691022216514 + XC Energy :: -2.747191819716 + Coulomb Energy :: 12.664340850257 + Total Pseudopotential Energy :: -30.311829443010 + Local Pseudopotential Energy :: -33.433657643170 + Nonlocal Pseudopotential Energy :: 3.121828200161 + Confinement :: 0.585820508094 + + Orbital energies State L Occupation Energy[a.u.] Energy[eV] + + 1 0 2.000 -0.738472 -20.094837 + + 1 1 5.000 -0.295580 -8.043151 + + + Total Electron Density at R=0: 0.000322 + Re-scaling the density matrix to get the right number of electrons + # Electrons Trace(P) Scaling factor + 592 592.000 1.000 + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : DIIS : direct inversion + in the iterative subspace + using 7 DIIS vectors + safer DIIS on + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT DIIS 0.80E-01 1.8 0.02692785 -1364.2931457560 -1.36E+03 + 2 OT DIIS 0.80E-01 2.2 0.01657538 -1380.8062455243 -1.65E+01 + 3 OT DIIS 0.80E-01 2.2 0.01313937 -1388.5209715466 -7.71E+00 + 4 OT DIIS 0.80E-01 2.2 0.00983498 -1398.1192711431 -9.60E+00 + 5 OT DIIS 0.80E-01 2.2 0.00665315 -1405.7364741066 -7.62E+00 + 6 OT DIIS 0.80E-01 2.2 0.00501191 -1408.9499404760 -3.21E+00 + 7 OT DIIS 0.80E-01 2.2 0.00366704 -1411.0944546976 -2.14E+00 + 8 OT DIIS 0.80E-01 2.2 0.00286666 -1412.2729083172 -1.18E+00 + 9 OT DIIS 0.80E-01 2.2 0.00214812 -1413.0486761632 -7.76E-01 + 10 OT DIIS 0.80E-01 2.2 0.00164357 -1413.4623167686 -4.14E-01 + 11 OT DIIS 0.80E-01 2.2 0.00125706 -1413.7724065011 -3.10E-01 + 12 OT DIIS 0.80E-01 2.2 0.00095079 -1413.9691584671 -1.97E-01 + 13 OT DIIS 0.80E-01 2.2 0.00090506 -1414.0377673442 -6.86E-02 + 14 OT DIIS 0.80E-01 2.2 0.00077165 -1414.1107070976 -7.29E-02 + 15 OT DIIS 0.80E-01 2.2 0.00077714 -1414.1715791793 -6.09E-02 + 16 OT DIIS 0.80E-01 2.1 0.00075170 -1414.1837797384 -1.22E-02 + 17 OT DIIS 0.80E-01 2.1 0.00075027 -1414.1942114998 -1.04E-02 + 18 OT DIIS 0.80E-01 2.2 0.00072092 -1414.2125452579 -1.83E-02 + 19 OT SD 0.80E-01 2.2 0.00072123 -1414.2171105630 -4.57E-03 + 20 OT SD 0.80E-01 2.2 0.00072560 -1414.2366363407 -1.95E-02 + 21 OT SD 0.80E-01 2.2 0.00073174 -1414.2564361898 -1.98E-02 + 22 OT SD 0.80E-01 2.2 0.00073777 -1414.2765739610 -2.01E-02 + 23 OT DIIS 0.80E-01 2.1 0.00074274 -1414.2970319564 -2.05E-02 + 24 OT SD 0.80E-01 2.1 0.00100872 -1414.3261924974 -2.92E-02 + 25 OT SD 0.80E-01 2.1 0.00093352 -1414.3672157497 -4.10E-02 + + Leaving inner SCF loop after reaching 25 steps. + + + Electronic density on regular grids: -591.9999999774 0.0000000226 + Core density on regular grids: 592.0000000000 -0.0000000000 + Total charge density on r-space grids: 0.0000000226 + Total charge density g-space grids: 0.0000000226 + + Overlap energy of the core charge distribution: 0.00000089791144 + Self energy of the core charge distribution: -3489.81920975017101 + Core Hamiltonian energy: 1013.98237735692794 + Hartree energy: 1383.04939997983820 + Exchange-correlation energy: -321.23312171762473 + Dispersion energy: -0.34433691086692 + + Total energy: -1414.36721574971307 + + outer SCF iter = 1 RMS gradient = 0.93E-03 energy = -1414.3672157497 + + ----------------------------------- OT --------------------------------------- + Minimizer : DIIS : direct inversion + in the iterative subspace + using 7 DIIS vectors + safer DIIS on + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT DIIS 0.80E-01 4.5 0.00258191 -1414.3990683012 -3.19E-02 + 2 OT DIIS 0.80E-01 2.1 0.00204098 -1414.6243323761 -2.25E-01 + 3 OT DIIS 0.80E-01 2.1 0.00138200 -1414.7592130660 -1.35E-01 + 4 OT DIIS 0.80E-01 2.1 0.00159987 -1414.7552187398 3.99E-03 + 5 OT DIIS 0.80E-01 2.2 0.00043481 -1414.7734731767 -1.83E-02 + 6 OT DIIS 0.80E-01 2.1 0.00022875 -1414.7753873699 -1.91E-03 + 7 OT DIIS 0.80E-01 2.1 0.00014778 -1414.7767452772 -1.36E-03 + 8 OT DIIS 0.80E-01 2.2 0.00011050 -1414.7769953013 -2.50E-04 + 9 OT DIIS 0.80E-01 2.2 0.00006361 -1414.7771637482 -1.68E-04 + 10 OT DIIS 0.80E-01 2.2 0.00003255 -1414.7772031258 -3.94E-05 + 11 OT DIIS 0.80E-01 2.2 0.00001403 -1414.7772250408 -2.19E-05 + 12 OT DIIS 0.80E-01 2.2 0.00001509 -1414.7772289614 -3.92E-06 + 13 OT DIIS 0.80E-01 2.2 0.00001403 -1414.7772299407 -9.79E-07 + 14 OT DIIS 0.80E-01 2.1 0.00000414 -1414.7772312669 -1.33E-06 + 15 OT DIIS 0.80E-01 2.1 0.00000480 -1414.7772314220 -1.55E-07 + 16 OT DIIS 0.80E-01 2.2 0.00000230 -1414.7772316245 -2.02E-07 + 17 OT DIIS 0.80E-01 2.2 0.00000189 -1414.7772316721 -4.76E-08 + 18 OT DIIS 0.80E-01 2.2 0.00000170 -1414.7772317090 -3.69E-08 + 19 OT DIIS 0.80E-01 2.2 0.00000062 -1414.7772317313 -2.23E-08 + + *** SCF run converged in 19 steps *** + + + Electronic density on regular grids: -591.9999999774 0.0000000226 + Core density on regular grids: 592.0000000000 -0.0000000000 + Total charge density on r-space grids: 0.0000000226 + Total charge density g-space grids: 0.0000000226 + + Overlap energy of the core charge distribution: 0.00000089791144 + Self energy of the core charge distribution: -3489.81920975017101 + Core Hamiltonian energy: 1013.73733188598317 + Hartree energy: 1383.05221886798063 + Exchange-correlation energy: -321.40109290723262 + Dispersion energy: -0.34433691086692 + + Total energy: -1414.77723173129834 + + outer SCF iter = 2 RMS gradient = 0.62E-06 energy = -1414.7772317313 + outer SCF loop converged in 2 iterations or 44 steps + + + The electron density is written in cube file format to the file: + + cp2k-ELECTRON_DENSITY-1_0.cube + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population Net charge + 1 O 1 6.348323 -0.348323 + 2 H 2 0.849173 0.150827 + 3 H 2 0.835246 0.164754 + 4 O 1 6.294280 -0.294280 + 5 H 2 0.862415 0.137585 + 6 H 2 0.867288 0.132712 + 7 O 1 6.328797 -0.328797 + 8 H 2 0.853531 0.146469 + 9 H 2 0.845060 0.154940 + 10 O 1 6.307644 -0.307644 + 11 H 2 0.820550 0.179450 + 12 H 2 0.834895 0.165105 + 13 O 1 6.297390 -0.297390 + 14 H 2 0.878164 0.121836 + 15 H 2 0.882543 0.117457 + 16 O 1 6.309035 -0.309035 + 17 H 2 0.840021 0.159979 + 18 H 2 0.855352 0.144648 + 19 O 1 6.370181 -0.370181 + 20 H 2 0.854311 0.145689 + 21 H 2 0.853063 0.146937 + 22 O 1 6.314044 -0.314044 + 23 H 2 0.859071 0.140929 + 24 H 2 0.883128 0.116872 + 25 O 1 6.293240 -0.293240 + 26 H 2 0.845081 0.154919 + 27 H 2 0.838728 0.161272 + 28 O 1 6.317654 -0.317654 + 29 H 2 0.839826 0.160174 + 30 H 2 0.857053 0.142947 + 31 O 1 6.324129 -0.324129 + 32 H 2 0.846674 0.153326 + 33 H 2 0.839073 0.160927 + 34 O 1 6.297655 -0.297655 + 35 H 2 0.832864 0.167136 + 36 H 2 0.834151 0.165849 + 37 O 1 6.322161 -0.322161 + 38 H 2 0.854302 0.145698 + 39 H 2 0.854383 0.145617 + 40 O 1 6.340923 -0.340923 + 41 H 2 0.854285 0.145715 + 42 H 2 0.834262 0.165738 + 43 O 1 6.290491 -0.290491 + 44 H 2 0.840026 0.159974 + 45 H 2 0.856379 0.143621 + 46 O 1 6.310418 -0.310418 + 47 H 2 0.847928 0.152072 + 48 H 2 0.857629 0.142371 + 49 O 1 6.300547 -0.300547 + 50 H 2 0.861939 0.138061 + 51 H 2 0.836683 0.163317 + 52 O 1 6.270296 -0.270296 + 53 H 2 0.821405 0.178595 + 54 H 2 0.855536 0.144464 + 55 O 1 6.289860 -0.289860 + 56 H 2 0.834815 0.165185 + 57 H 2 0.864995 0.135005 + 58 O 1 6.334621 -0.334621 + 59 H 2 0.850186 0.149814 + 60 H 2 0.843467 0.156533 + 61 O 1 6.341335 -0.341335 + 62 H 2 0.915378 0.084622 + 63 H 2 0.858867 0.141133 + 64 O 1 6.343433 -0.343433 + 65 H 2 0.862790 0.137210 + 66 H 2 0.881458 0.118542 + 67 O 1 6.341798 -0.341798 + 68 H 2 0.873016 0.126984 + 69 H 2 0.856050 0.143950 + 70 O 1 6.297097 -0.297097 + 71 H 2 0.812524 0.187476 + 72 H 2 0.860943 0.139057 + 73 O 1 6.323192 -0.323192 + 74 H 2 0.876386 0.123614 + 75 H 2 0.880209 0.119791 + 76 O 1 6.304739 -0.304739 + 77 H 2 0.865210 0.134790 + 78 H 2 0.858051 0.141949 + 79 O 1 6.325535 -0.325535 + 80 H 2 0.839635 0.160365 + 81 H 2 0.849098 0.150902 + 82 O 1 6.343558 -0.343558 + 83 H 2 0.845954 0.154046 + 84 H 2 0.859226 0.140774 + 85 O 1 6.345189 -0.345189 + 86 H 2 0.841302 0.158698 + 87 H 2 0.869400 0.130600 + 88 O 1 6.307394 -0.307394 + 89 H 2 0.863657 0.136343 + 90 H 2 0.848223 0.151777 + 91 O 1 6.336722 -0.336722 + 92 H 2 0.878649 0.121351 + 93 H 2 0.844507 0.155493 + 94 O 1 6.285155 -0.285155 + 95 H 2 0.902417 0.097583 + 96 H 2 0.854388 0.145612 + 97 O 1 6.360900 -0.360900 + 98 H 2 0.877367 0.122633 + 99 H 2 0.847878 0.152122 + 100 O 1 6.361837 -0.361837 + 101 H 2 0.853756 0.146244 + 102 H 2 0.842727 0.157273 + 103 O 1 6.325709 -0.325709 + 104 H 2 0.838919 0.161081 + 105 H 2 0.845766 0.154234 + 106 O 1 6.325086 -0.325086 + 107 H 2 0.874500 0.125500 + 108 H 2 0.862486 0.137514 + 109 O 1 6.311368 -0.311368 + 110 H 2 0.873410 0.126590 + 111 H 2 0.836045 0.163955 + 112 O 1 6.326603 -0.326603 + 113 H 2 0.884605 0.115395 + 114 H 2 0.846712 0.153288 + 115 O 1 6.312806 -0.312806 + 116 H 2 0.885199 0.114801 + 117 H 2 0.871016 0.128984 + 118 O 1 6.332164 -0.332164 + 119 H 2 0.893091 0.106909 + 120 H 2 0.858676 0.141324 + 121 O 1 6.310142 -0.310142 + 122 H 2 0.860331 0.139669 + 123 H 2 0.843941 0.156059 + 124 O 1 6.301998 -0.301998 + 125 H 2 0.818256 0.181744 + 126 H 2 0.829165 0.170835 + 127 O 1 6.311971 -0.311971 + 128 H 2 0.853544 0.146456 + 129 H 2 0.834218 0.165782 + 130 O 1 6.281051 -0.281051 + 131 H 2 0.835970 0.164030 + 132 H 2 0.831350 0.168650 + 133 O 1 6.318239 -0.318239 + 134 H 2 0.842763 0.157237 + 135 H 2 0.848942 0.151058 + 136 O 1 6.304011 -0.304011 + 137 H 2 0.868029 0.131971 + 138 H 2 0.829108 0.170892 + 139 O 1 6.311587 -0.311587 + 140 H 2 0.844530 0.155470 + 141 H 2 0.844451 0.155549 + 142 O 1 6.323476 -0.323476 + 143 H 2 0.841782 0.158218 + 144 H 2 0.876661 0.123339 + 145 O 1 6.343933 -0.343933 + 146 H 2 0.850476 0.149524 + 147 H 2 0.902380 0.097620 + 148 O 1 6.318890 -0.318890 + 149 H 2 0.856142 0.143858 + 150 H 2 0.856228 0.143772 + 151 O 1 6.313727 -0.313727 + 152 H 2 0.866449 0.133551 + 153 H 2 0.859773 0.140227 + 154 O 1 6.326584 -0.326584 + 155 H 2 0.866947 0.133053 + 156 H 2 0.866866 0.133134 + 157 O 1 6.314047 -0.314047 + 158 H 2 0.851254 0.148746 + 159 H 2 0.861310 0.138690 + 160 O 1 6.324708 -0.324708 + 161 H 2 0.852446 0.147554 + 162 H 2 0.855615 0.144385 + 163 O 1 6.353289 -0.353289 + 164 H 2 0.874563 0.125437 + 165 H 2 0.852837 0.147163 + 166 O 1 6.316020 -0.316020 + 167 H 2 0.882273 0.117727 + 168 H 2 0.825981 0.174019 + 169 O 1 6.291856 -0.291856 + 170 H 2 0.863490 0.136510 + 171 H 2 0.833486 0.166514 + 172 O 1 6.294928 -0.294928 + 173 H 2 0.835079 0.164921 + 174 H 2 0.848509 0.151491 + 175 O 1 6.299273 -0.299273 + 176 H 2 0.853316 0.146684 + 177 H 2 0.837573 0.162427 + 178 O 1 6.320521 -0.320521 + 179 H 2 0.855146 0.144854 + 180 H 2 0.850608 0.149392 + 181 O 1 6.320432 -0.320432 + 182 H 2 0.846025 0.153975 + 183 H 2 0.856865 0.143135 + 184 O 1 6.298632 -0.298632 + 185 H 2 0.838197 0.161803 + 186 H 2 0.835482 0.164518 + 187 O 1 6.271612 -0.271612 + 188 H 2 0.834927 0.165073 + 189 H 2 0.833757 0.166243 + 190 O 1 6.332515 -0.332515 + 191 H 2 0.840681 0.159319 + 192 H 2 0.839175 0.160825 + 193 Na 3 8.136706 0.863294 + 194 Na 3 8.120385 0.879615 + 195 Na 3 8.122639 0.877361 + 196 Na 3 8.148726 0.851274 + 197 Na 3 8.128834 0.871166 + 198 Cl 4 7.570113 -0.570113 + 199 Cl 4 7.562810 -0.562810 + 200 Cl 4 7.566120 -0.566120 + 201 Cl 4 7.518835 -0.518835 + 202 Cl 4 7.556207 -0.556207 + # Total charge 592.000000 -0.000000 + + !-----------------------------------------------------------------------------! + + !-----------------------------------------------------------------------------! + Hirshfeld Charges + + #Atom Element Kind Ref Charge Population Net charge + 1 O 1 6.000 6.699 -0.699 + 2 H 2 1.000 0.418 0.582 + 3 H 2 1.000 0.416 0.584 + 4 O 1 6.000 7.091 -1.091 + 5 H 2 1.000 0.419 0.581 + 6 H 2 1.000 0.418 0.582 + 7 O 1 6.000 6.984 -0.984 + 8 H 2 1.000 0.403 0.597 + 9 H 2 1.000 0.406 0.594 + 10 O 1 6.000 7.134 -1.134 + 11 H 2 1.000 0.406 0.594 + 12 H 2 1.000 0.417 0.583 + 13 O 1 6.000 7.119 -1.119 + 14 H 2 1.000 0.428 0.572 + 15 H 2 1.000 0.407 0.593 + 16 O 1 6.000 7.027 -1.027 + 17 H 2 1.000 0.418 0.582 + 18 H 2 1.000 0.418 0.582 + 19 O 1 6.000 6.660 -0.660 + 20 H 2 1.000 0.419 0.581 + 21 H 2 1.000 0.408 0.592 + 22 O 1 6.000 7.039 -1.039 + 23 H 2 1.000 0.403 0.597 + 24 H 2 1.000 0.423 0.577 + 25 O 1 6.000 6.793 -0.793 + 26 H 2 1.000 0.428 0.572 + 27 H 2 1.000 0.418 0.582 + 28 O 1 6.000 6.709 -0.709 + 29 H 2 1.000 0.411 0.589 + 30 H 2 1.000 0.413 0.587 + 31 O 1 6.000 6.632 -0.632 + 32 H 2 1.000 0.422 0.578 + 33 H 2 1.000 0.408 0.592 + 34 O 1 6.000 7.163 -1.163 + 35 H 2 1.000 0.403 0.597 + 36 H 2 1.000 0.416 0.584 + 37 O 1 6.000 6.819 -0.819 + 38 H 2 1.000 0.418 0.582 + 39 H 2 1.000 0.410 0.590 + 40 O 1 6.000 6.686 -0.686 + 41 H 2 1.000 0.409 0.591 + 42 H 2 1.000 0.408 0.592 + 43 O 1 6.000 7.040 -1.040 + 44 H 2 1.000 0.416 0.584 + 45 H 2 1.000 0.413 0.587 + 46 O 1 6.000 6.769 -0.769 + 47 H 2 1.000 0.409 0.591 + 48 H 2 1.000 0.418 0.582 + 49 O 1 6.000 6.896 -0.896 + 50 H 2 1.000 0.417 0.583 + 51 H 2 1.000 0.414 0.586 + 52 O 1 6.000 7.107 -1.107 + 53 H 2 1.000 0.417 0.583 + 54 H 2 1.000 0.409 0.591 + 55 O 1 6.000 7.123 -1.123 + 56 H 2 1.000 0.416 0.584 + 57 H 2 1.000 0.414 0.586 + 58 O 1 6.000 6.558 -0.558 + 59 H 2 1.000 0.426 0.574 + 60 H 2 1.000 0.411 0.589 + 61 O 1 6.000 6.696 -0.696 + 62 H 2 1.000 0.410 0.590 + 63 H 2 1.000 0.414 0.586 + 64 O 1 6.000 6.472 -0.472 + 65 H 2 1.000 0.408 0.592 + 66 H 2 1.000 0.417 0.583 + 67 O 1 6.000 6.655 -0.655 + 68 H 2 1.000 0.425 0.575 + 69 H 2 1.000 0.410 0.590 + 70 O 1 6.000 7.124 -1.124 + 71 H 2 1.000 0.404 0.596 + 72 H 2 1.000 0.412 0.588 + 73 O 1 6.000 6.697 -0.697 + 74 H 2 1.000 0.416 0.584 + 75 H 2 1.000 0.407 0.593 + 76 O 1 6.000 6.771 -0.771 + 77 H 2 1.000 0.424 0.576 + 78 H 2 1.000 0.425 0.575 + 79 O 1 6.000 6.750 -0.750 + 80 H 2 1.000 0.411 0.589 + 81 H 2 1.000 0.414 0.586 + 82 O 1 6.000 6.631 -0.631 + 83 H 2 1.000 0.410 0.590 + 84 H 2 1.000 0.418 0.582 + 85 O 1 6.000 6.623 -0.623 + 86 H 2 1.000 0.419 0.581 + 87 H 2 1.000 0.415 0.585 + 88 O 1 6.000 7.104 -1.104 + 89 H 2 1.000 0.421 0.579 + 90 H 2 1.000 0.421 0.579 + 91 O 1 6.000 6.676 -0.676 + 92 H 2 1.000 0.417 0.583 + 93 H 2 1.000 0.412 0.588 + 94 O 1 6.000 7.112 -1.112 + 95 H 2 1.000 0.419 0.581 + 96 H 2 1.000 0.409 0.591 + 97 O 1 6.000 6.635 -0.635 + 98 H 2 1.000 0.417 0.583 + 99 H 2 1.000 0.413 0.587 + 100 O 1 6.000 6.587 -0.587 + 101 H 2 1.000 0.405 0.595 + 102 H 2 1.000 0.420 0.580 + 103 O 1 6.000 7.106 -1.106 + 104 H 2 1.000 0.418 0.582 + 105 H 2 1.000 0.409 0.591 + 106 O 1 6.000 6.765 -0.765 + 107 H 2 1.000 0.420 0.580 + 108 H 2 1.000 0.414 0.586 + 109 O 1 6.000 7.126 -1.126 + 110 H 2 1.000 0.415 0.585 + 111 H 2 1.000 0.412 0.588 + 112 O 1 6.000 7.142 -1.142 + 113 H 2 1.000 0.414 0.586 + 114 H 2 1.000 0.410 0.590 + 115 O 1 6.000 6.749 -0.749 + 116 H 2 1.000 0.429 0.571 + 117 H 2 1.000 0.416 0.584 + 118 O 1 6.000 6.637 -0.637 + 119 H 2 1.000 0.409 0.591 + 120 H 2 1.000 0.426 0.574 + 121 O 1 6.000 7.113 -1.113 + 122 H 2 1.000 0.425 0.575 + 123 H 2 1.000 0.406 0.594 + 124 O 1 6.000 7.142 -1.142 + 125 H 2 1.000 0.406 0.594 + 126 H 2 1.000 0.412 0.588 + 127 O 1 6.000 7.019 -1.019 + 128 H 2 1.000 0.420 0.580 + 129 H 2 1.000 0.405 0.595 + 130 O 1 6.000 7.082 -1.082 + 131 H 2 1.000 0.412 0.588 + 132 H 2 1.000 0.410 0.590 + 133 O 1 6.000 7.132 -1.132 + 134 H 2 1.000 0.415 0.585 + 135 H 2 1.000 0.408 0.592 + 136 O 1 6.000 7.084 -1.084 + 137 H 2 1.000 0.410 0.590 + 138 H 2 1.000 0.415 0.585 + 139 O 1 6.000 7.010 -1.010 + 140 H 2 1.000 0.413 0.587 + 141 H 2 1.000 0.411 0.589 + 142 O 1 6.000 6.662 -0.662 + 143 H 2 1.000 0.413 0.587 + 144 H 2 1.000 0.418 0.582 + 145 O 1 6.000 6.782 -0.782 + 146 H 2 1.000 0.416 0.584 + 147 H 2 1.000 0.420 0.580 + 148 O 1 6.000 6.784 -0.784 + 149 H 2 1.000 0.413 0.587 + 150 H 2 1.000 0.424 0.576 + 151 O 1 6.000 7.166 -1.166 + 152 H 2 1.000 0.412 0.588 + 153 H 2 1.000 0.415 0.585 + 154 O 1 6.000 6.766 -0.766 + 155 H 2 1.000 0.420 0.580 + 156 H 2 1.000 0.419 0.581 + 157 O 1 6.000 7.097 -1.097 + 158 H 2 1.000 0.427 0.573 + 159 H 2 1.000 0.408 0.592 + 160 O 1 6.000 7.166 -1.166 + 161 H 2 1.000 0.414 0.586 + 162 H 2 1.000 0.405 0.595 + 163 O 1 6.000 6.780 -0.780 + 164 H 2 1.000 0.419 0.581 + 165 H 2 1.000 0.409 0.591 + 166 O 1 6.000 7.130 -1.130 + 167 H 2 1.000 0.407 0.593 + 168 H 2 1.000 0.415 0.585 + 169 O 1 6.000 7.128 -1.128 + 170 H 2 1.000 0.409 0.591 + 171 H 2 1.000 0.411 0.589 + 172 O 1 6.000 7.144 -1.144 + 173 H 2 1.000 0.422 0.578 + 174 H 2 1.000 0.412 0.588 + 175 O 1 6.000 7.158 -1.158 + 176 H 2 1.000 0.403 0.597 + 177 H 2 1.000 0.422 0.578 + 178 O 1 6.000 7.150 -1.150 + 179 H 2 1.000 0.415 0.585 + 180 H 2 1.000 0.408 0.592 + 181 O 1 6.000 7.139 -1.139 + 182 H 2 1.000 0.414 0.586 + 183 H 2 1.000 0.412 0.588 + 184 O 1 6.000 7.169 -1.169 + 185 H 2 1.000 0.423 0.577 + 186 H 2 1.000 0.404 0.596 + 187 O 1 6.000 7.167 -1.167 + 188 H 2 1.000 0.406 0.594 + 189 H 2 1.000 0.421 0.579 + 190 O 1 6.000 7.161 -1.161 + 191 H 2 1.000 0.414 0.586 + 192 H 2 1.000 0.416 0.584 + 193 Na 3 9.000 11.089 -2.089 + 194 Na 3 9.000 10.840 -1.840 + 195 Na 3 9.000 11.011 -2.011 + 196 Na 3 9.000 11.029 -2.029 + 197 Na 3 9.000 10.802 -1.802 + 198 Cl 4 7.000 8.220 -1.220 + 199 Cl 4 7.000 8.227 -1.227 + 200 Cl 4 7.000 8.246 -1.246 + 201 Cl 4 7.000 8.165 -1.165 + 202 Cl 4 7.000 8.102 -1.102 + + Total Charge 0.000 + !-----------------------------------------------------------------------------! + + MOMENTS + The electric/magnetic moments are written to file: + /public/home/jxzhu/tmp_calc/5ca8f666ebe6d6458978cab0582df98bc4a1bf00/calc/task.000.000000/berry_phase_moment + + + LOCALIZE| The spread relative to a set of orbitals is computed + LOCALIZE| Orbitals to be localized: All orbitals + LOCALIZE| If fractional occupation, fully occupied MOs are those + within occupation tolerance of 0.00000001 + LOCALIZE| Spread defined by the Berry phase operator + LOCALIZE| Optimal unitary transformation generated by Jacobi algorithm + + Eigenvalues of the occupied subspace spin 1 + --------------------------------------------- + -1.87469360 -1.86012685 -1.85876432 -1.85284408 + -1.84834648 -0.83090263 -0.82963051 -0.82862156 + -0.81730908 -0.81583064 -0.81527267 -0.81441392 + -0.81424639 -0.81379949 -0.81005812 -0.80777868 + -0.80729056 -0.80425772 -0.80350484 -0.80302012 + -0.80025705 -0.79377436 -0.79337488 -0.78918203 + -0.78862317 -0.78766410 -0.78410131 -0.78344020 + -0.78166762 -0.78133264 -0.77821619 -0.77546947 + -0.77109111 -0.76921699 -0.76874838 -0.76682097 + -0.76606510 -0.76461871 -0.76305515 -0.76286120 + -0.76091826 -0.76023853 -0.75983407 -0.75908257 + -0.75706611 -0.75633352 -0.75524447 -0.75367466 + -0.75234339 -0.75178114 -0.75020367 -0.74993968 + -0.74982177 -0.74885353 -0.74830826 -0.74749361 + -0.74493363 -0.74465577 -0.74308839 -0.74168159 + -0.74121206 -0.74003702 -0.73946126 -0.73861622 + -0.73857980 -0.73576977 -0.73251927 -0.73211085 + -0.73180808 -0.73114413 -0.72987910 -0.72839358 + -0.72762020 -0.72713821 -0.72603652 -0.72410750 + -0.72238809 -0.72197283 -0.71861725 -0.71683295 + -0.71571262 -0.71116817 -0.70978394 -0.70057918 + -0.55842545 -0.55733340 -0.54280501 -0.54128478 + -0.52605540 -0.36403594 -0.36209466 -0.35807485 + -0.35695136 -0.35626358 -0.35504818 -0.35428538 + -0.35130111 -0.35005485 -0.34888118 -0.34755127 + -0.34457529 -0.34223211 -0.34070703 -0.33894368 + -0.33818445 -0.33646726 -0.33535943 -0.33316139 + -0.33036923 -0.33014142 -0.32981916 -0.32840474 + -0.32726664 -0.32594132 -0.32467898 -0.32368848 + -0.32167194 -0.32097707 -0.32060699 -0.32024973 + -0.31866354 -0.31691752 -0.31598875 -0.31585384 + -0.31415055 -0.31371065 -0.31239824 -0.31138846 + -0.31045572 -0.31040737 -0.30984513 -0.30820428 + -0.30802737 -0.30720136 -0.30537285 -0.30402398 + -0.30324777 -0.30237216 -0.30073175 -0.29946662 + -0.29919913 -0.29784719 -0.29732264 -0.29608796 + -0.29541123 -0.29257499 -0.29039687 -0.28956505 + -0.28297302 -0.28019045 -0.27929344 -0.27689816 + -0.27291780 -0.24057554 -0.23559955 -0.23209801 + -0.22928683 -0.22839876 -0.22690493 -0.22421363 + -0.22012311 -0.21667144 -0.21593838 -0.21352217 + -0.21141974 -0.20945919 -0.20893747 -0.20708706 + -0.20664273 -0.20441995 -0.20245415 -0.19939588 + -0.19864332 -0.19457948 -0.19429140 -0.19254730 + -0.19036461 -0.18870528 -0.18824480 -0.18553796 + -0.18500593 -0.18330789 -0.18268869 -0.17976946 + -0.17885880 -0.17745219 -0.17681671 -0.17591037 + -0.17527698 -0.17473633 -0.17408338 -0.17235717 + -0.17160835 -0.16960548 -0.16863671 -0.16763647 + -0.16626422 -0.16561043 -0.16450864 -0.16269828 + -0.16106853 -0.16018930 -0.15825537 -0.15650503 + -0.15467347 -0.15318691 -0.15203286 -0.15133787 + -0.14718865 -0.14697122 -0.14446175 -0.14253837 + -0.14167914 -0.14048654 -0.13963516 -0.13709249 + -0.13596118 -0.13429566 -0.13383771 -0.13297376 + -0.13186374 -0.13082305 -0.12965615 -0.12892508 + -0.12860683 -0.12763728 -0.12620028 -0.12504838 + -0.12494351 -0.12421131 -0.12269591 -0.12167695 + -0.12082993 -0.12060934 -0.11915019 -0.11860063 + -0.11740333 -0.11699625 -0.11559027 -0.11493946 + -0.11375780 -0.11331755 -0.11256693 -0.11171976 + -0.11116597 -0.11021329 -0.10910635 -0.10859738 + -0.10817751 -0.10720948 -0.10632121 -0.10579635 + -0.10548824 -0.10475564 -0.10423947 -0.10292157 + -0.10215410 -0.10166067 -0.10129100 -0.10062410 + -0.09997817 -0.09897298 -0.09829979 -0.09760578 + -0.09650206 -0.09592207 -0.09484015 -0.09450808 + -0.09320597 -0.09203271 -0.09191344 -0.09079439 + -0.09024878 -0.08954678 -0.08888078 -0.08797943 + -0.08777658 -0.08674794 -0.08597484 -0.08463604 + -0.08385655 -0.08219580 -0.08149030 -0.08123580 + -0.07936631 -0.07907559 -0.07774481 -0.07584247 + -0.07429323 -0.07357492 -0.06792549 -0.06729744 + -0.06616035 -0.05922708 -0.05640239 -0.05315688 + Fermi Energy [eV] : -1.446472 + + LOCALIZATION| Computing localization properties for OCCUPIED ORBITALS. Spin: 1 + Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2) + Initial Spread (Berry) : 67260.5837634226 12292.2263896793 + Localization by iterative distributed Jacobi rotation + Iteration Functional Tolerance Time + 100 569.6448250835 0.5484E-01 0.023 + 200 569.6439746658 0.4362E-01 0.024 + 300 569.6435038857 0.4000E-01 0.021 + 400 569.6432394804 0.2505E-01 0.023 + 500 569.6431297560 0.1842E-01 0.023 + 600 569.6430972534 0.1077E-01 0.023 + Localization for spin 1 converged in 615 iterations + Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2) + Total Spread (Berry) : 584.9085249574 569.6430950977 + + ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -1414.777231739023591 + + + ATOMIC FORCES in [a.u.] + + # Atom Kind Element X Y Z + 1 1 O -0.00227728 -0.01441320 -0.00466804 + 2 2 H -0.01174974 0.00764123 -0.00956941 + 3 2 H 0.01729180 0.00890315 0.01280116 + 4 1 O 0.00066083 0.00534519 -0.00141103 + 5 2 H 0.01855195 0.00434661 0.01040544 + 6 2 H -0.02116313 -0.00695170 -0.01770047 + 7 1 O -0.00981543 -0.00920703 -0.00347851 + 8 2 H -0.00779587 0.01656517 0.00813613 + 9 2 H 0.02132459 -0.00613447 0.00362505 + 10 1 O -0.00517464 0.01241051 0.00136281 + 11 2 H -0.00832092 0.01020198 -0.00251145 + 12 2 H 0.01272523 -0.01490908 0.00001008 + 13 1 O 0.00106357 0.00353219 0.02304710 + 14 2 H 0.00412685 -0.00510110 -0.02505559 + 15 2 H 0.01077241 0.01143894 0.01036030 + 16 1 O 0.00632317 -0.00465602 -0.00620303 + 17 2 H -0.01169496 -0.00771782 0.01015845 + 18 2 H 0.00983310 0.02129974 -0.00989520 + 19 1 O -0.00246520 0.01191684 0.00623399 + 20 2 H 0.00755542 -0.01398107 -0.00214193 + 21 2 H -0.00651952 0.00374428 -0.00219470 + 22 1 O -0.01420178 -0.00057482 0.00844927 + 23 2 H -0.00473773 0.00430448 -0.00448258 + 24 2 H 0.01776658 -0.00671458 -0.01429501 + 25 1 O -0.00270618 -0.00271899 0.01989352 + 26 2 H 0.00205026 -0.02557690 -0.01391201 + 27 2 H 0.00920302 0.02283103 -0.00160835 + 28 1 O 0.00489208 0.00406601 0.00749483 + 29 2 H 0.01583168 -0.00717566 -0.01529971 + 30 2 H -0.01646183 0.00270661 0.00271838 + 31 1 O -0.01767323 0.01271778 -0.00874799 + 32 2 H 0.02588160 0.00203536 0.00136493 + 33 2 H -0.01621170 -0.00305857 0.00259670 + 34 1 O -0.00407549 -0.01111051 0.00344214 + 35 2 H 0.00116124 -0.01487569 0.00345540 + 36 2 H -0.01704339 0.01377675 -0.01157803 + 37 1 O 0.00886037 0.00548945 0.00362075 + 38 2 H -0.02086595 -0.01248848 0.00532602 + 39 2 H 0.00492566 0.01175000 -0.00614656 + 40 1 O 0.00197065 -0.01169732 -0.00413637 + 41 2 H -0.00635212 0.02480933 -0.00714456 + 42 2 H -0.00600654 -0.00670338 0.00580956 + 43 1 O 0.00084028 0.00246256 -0.00891194 + 44 2 H -0.00753795 0.01479222 0.01597516 + 45 2 H 0.01238891 -0.01730987 -0.00579797 + 46 1 O 0.00749646 0.00748281 -0.00619908 + 47 2 H -0.00389351 0.00694082 0.01688004 + 48 2 H -0.00703098 -0.00966132 -0.00819669 + 49 1 O -0.00054400 0.00213070 -0.00045212 + 50 2 H -0.00011050 -0.00627611 0.02112762 + 51 2 H 0.00184629 -0.00116006 -0.02023718 + 52 1 O -0.01931475 -0.00730696 -0.00404985 + 53 2 H 0.01905295 -0.01177091 0.01037305 + 54 2 H -0.01289223 0.00534270 -0.00665510 + 55 1 O 0.01803594 -0.01099777 -0.00302669 + 56 2 H -0.01489771 -0.00207808 -0.01358050 + 57 2 H 0.00542566 0.00487737 0.01426169 + 58 1 O -0.00464393 -0.02379099 -0.00392971 + 59 2 H 0.00026519 0.02041212 0.02144165 + 60 2 H -0.00053101 0.00109409 -0.02136158 + 61 1 O 0.00258307 -0.01309144 -0.00208416 + 62 2 H -0.00838120 -0.01427899 -0.00216058 + 63 2 H 0.01088721 0.01110817 0.01149625 + 64 1 O -0.00893813 0.00884684 -0.00135900 + 65 2 H 0.01360726 -0.00984166 0.00219744 + 66 2 H -0.01837011 -0.01314698 -0.01309668 + 67 1 O 0.00641089 -0.01186831 0.00946684 + 68 2 H -0.00218511 0.01325804 -0.02233673 + 69 2 H -0.00178877 0.00251684 0.01432080 + 70 1 O -0.00848598 -0.00842232 0.00401291 + 71 2 H 0.01157529 -0.00426472 -0.00491587 + 72 2 H -0.00822903 0.00883626 0.00695293 + 73 1 O -0.00208972 -0.00838891 -0.00549161 + 74 2 H -0.00922504 0.01911912 -0.00462905 + 75 2 H 0.00843024 -0.01087466 0.00431012 + 76 1 O -0.01072534 0.00461897 0.00068292 + 77 2 H -0.01179969 -0.01293622 0.02285172 + 78 2 H 0.02224956 0.00434780 -0.01428498 + 79 1 O 0.00579021 0.00798566 0.00772894 + 80 2 H 0.00110138 0.01560316 -0.00080330 + 81 2 H -0.00765539 -0.01956443 -0.00952817 + 82 1 O 0.00641714 0.00230672 0.00218969 + 83 2 H -0.02167263 0.01138627 0.00625522 + 84 2 H 0.00595167 -0.00715106 -0.01761239 + 85 1 O -0.01025058 0.00139930 -0.00373926 + 86 2 H -0.00025246 0.01464810 0.01346833 + 87 2 H 0.00507858 -0.01614907 -0.00350979 + 88 1 O 0.00534931 -0.00510375 -0.00041835 + 89 2 H 0.00660709 0.01796051 -0.01871471 + 90 2 H -0.01135856 -0.00787489 0.02206861 + 91 1 O 0.00764811 0.00426952 0.00764585 + 92 2 H 0.01592703 0.00520835 -0.01621666 + 93 2 H -0.01785451 -0.00439036 0.00468597 + 94 1 O -0.00963645 -0.00687186 -0.00533898 + 95 2 H 0.00623536 0.01499445 0.01351791 + 96 2 H 0.00877609 -0.00976426 -0.00304226 + 97 1 O 0.00571154 0.00507567 0.00434016 + 98 2 H -0.00438244 0.01681214 0.00761679 + 99 2 H -0.00135109 -0.01447190 -0.00459537 + 100 1 O -0.01850180 -0.01124518 -0.00234624 + 101 2 H -0.00603207 -0.00609000 0.00278710 + 102 2 H 0.02292765 0.01065505 -0.00074301 + 103 1 O -0.00479368 0.00663519 0.00068396 + 104 2 H 0.01893544 -0.00748579 0.00249534 + 105 2 H -0.00911891 -0.00090725 -0.00237595 + 106 1 O -0.00655751 -0.00393921 0.00189075 + 107 2 H 0.01811011 -0.00432350 -0.00372206 + 108 2 H -0.01548968 0.01198764 -0.00269470 + 109 1 O 0.00467806 -0.00617283 0.00700471 + 110 2 H -0.00919752 0.01265290 0.00301942 + 111 2 H 0.00456033 -0.00417904 -0.01301431 + 112 1 O 0.00845983 0.00466322 0.00296471 + 113 2 H -0.01306042 -0.00912399 0.00054826 + 114 2 H 0.00866860 0.00475644 -0.00351229 + 115 1 O 0.00391450 0.00025201 -0.00316088 + 116 2 H -0.01346650 0.00889374 0.02465408 + 117 2 H 0.00299489 -0.01459141 -0.01689409 + 118 1 O -0.00136002 0.01462275 -0.01276478 + 119 2 H 0.00279713 0.01086070 -0.01050064 + 120 2 H 0.00229727 -0.01953000 0.02123606 + 121 1 O 0.01355988 0.00600931 -0.00165743 + 122 2 H -0.02686644 -0.00576827 0.01340652 + 123 2 H 0.00646889 -0.00244618 -0.00587431 + 124 1 O 0.00582810 0.00579331 -0.00686349 + 125 2 H -0.00025222 -0.00160720 -0.01135846 + 126 2 H -0.01151273 -0.01752041 0.00675519 + 127 1 O -0.00548975 0.00014645 -0.00156604 + 128 2 H 0.01732189 -0.01653897 0.01808289 + 129 2 H -0.00563927 0.00960241 -0.00992088 + 130 1 O 0.01543267 0.01260811 -0.00764764 + 131 2 H 0.00507580 -0.01224551 0.01062069 + 132 2 H -0.01419553 0.00749397 0.00077077 + 133 1 O 0.00950486 -0.00921024 -0.00852899 + 134 2 H -0.00070728 0.02137342 -0.00351874 + 135 2 H -0.00119190 -0.00959619 0.00911115 + 136 1 O 0.01065644 -0.00243287 -0.00479725 + 137 2 H 0.00949898 -0.00906204 -0.00369669 + 138 2 H -0.01385221 0.00385077 0.00211687 + 139 1 O 0.00839479 -0.00197297 0.00398727 + 140 2 H -0.01544037 0.01042111 -0.00260973 + 141 2 H 0.01138948 -0.00791634 -0.00719305 + 142 1 O 0.00545014 0.00338844 -0.01001573 + 143 2 H -0.00179552 0.01880319 0.01283772 + 144 2 H 0.01178358 -0.01686077 -0.01504004 + 145 1 O 0.00596615 0.00046918 0.00282820 + 146 2 H -0.01486611 -0.01409010 0.00428821 + 147 2 H 0.02017311 0.01672087 -0.00234030 + 148 1 O -0.00197701 0.00650976 0.01284083 + 149 2 H -0.01512195 -0.00709433 0.01080896 + 150 2 H 0.01111279 -0.00374833 -0.02207280 + 151 1 O -0.01284460 -0.01811856 0.01914732 + 152 2 H -0.00270527 -0.00449362 0.00326908 + 153 2 H 0.00660134 0.01145054 -0.01182736 + 154 1 O -0.00897351 -0.00435933 0.00320704 + 155 2 H 0.01660906 0.00532693 0.01149340 + 156 2 H -0.00233825 -0.01129840 -0.02009233 + 157 1 O 0.02482330 -0.00599977 0.00170723 + 158 2 H -0.02590695 0.00804848 -0.00356749 + 159 2 H 0.01101984 0.01116887 -0.00318985 + 160 1 O -0.00302134 -0.01117747 0.01039554 + 161 2 H 0.00726946 0.01055666 0.00110680 + 162 2 H -0.00055977 -0.00783294 -0.00073436 + 163 1 O 0.00712811 0.00289551 -0.00089541 + 164 2 H -0.01590715 0.00824350 -0.01356054 + 165 2 H 0.00929363 0.00152701 0.00491317 + 166 1 O -0.01384453 -0.00666618 0.00928956 + 167 2 H -0.00947298 -0.00450252 0.00185189 + 168 2 H 0.01348779 0.00504524 -0.00964274 + 169 1 O -0.01463288 0.00407993 0.00135218 + 170 2 H -0.01302125 -0.00489158 0.00618920 + 171 2 H 0.01410814 -0.00939218 -0.00604970 + 172 1 O -0.01499490 -0.00072217 0.00369754 + 173 2 H 0.02395963 0.00417450 0.00387832 + 174 2 H -0.01323359 -0.00239147 -0.01311669 + 175 1 O 0.01007607 -0.01632750 -0.00506506 + 176 2 H -0.00075005 -0.00417004 0.01500866 + 177 2 H -0.00463384 0.02357410 0.00265490 + 178 1 O 0.00260020 0.00174457 -0.00281065 + 179 2 H 0.01971015 -0.00967440 0.00054491 + 180 2 H -0.00452222 0.00900522 0.00051083 + 181 1 O 0.00010950 0.00002523 -0.00264977 + 182 2 H 0.01925180 -0.00624440 -0.00955658 + 183 2 H -0.01754671 0.00351023 0.01410656 + 184 1 O 0.01032833 0.02294420 0.00472450 + 185 2 H -0.00656289 -0.02348658 -0.01013190 + 186 2 H -0.00333238 0.00950223 0.00165109 + 187 1 O 0.01025324 0.00989817 0.01481244 + 188 2 H 0.00094177 0.00801682 0.00799204 + 189 2 H -0.01343366 -0.00270700 -0.02206975 + 190 1 O -0.00420317 -0.00700517 0.00248422 + 191 2 H 0.00031021 0.00083787 -0.00904612 + 192 2 H 0.00231943 0.00641910 0.01251488 + 193 3 Na 0.00939189 -0.00875226 -0.00194701 + 194 3 Na -0.00863887 -0.00393398 0.01199697 + 195 3 Na 0.00919838 0.00355820 0.01787322 + 196 3 Na 0.01894311 0.00569760 0.00134814 + 197 3 Na 0.00640897 0.01542663 0.00544925 + 198 4 Cl 0.00132024 -0.00264974 -0.00319852 + 199 4 Cl 0.00154568 -0.00050255 0.00178723 + 200 4 Cl 0.00051957 -0.00264420 0.00417006 + 201 4 Cl 0.00092130 0.01259138 -0.00584120 + 202 4 Cl -0.01084204 0.00136290 -0.00155872 + SUM OF ATOMIC FORCES 0.03712166 0.01325430 0.01160932 0.04109100 + + ------------------------------------------------------------------------------- + - - + - DBCSR STATISTICS - + - - + ------------------------------------------------------------------------------- + COUNTER TOTAL BLAS SMM ACC + flops 9 x 8 x 8 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47657779200 100.0% 0.0% 0.0% + flops 13 x 32 x 5 66795356160 100.0% 0.0% 0.0% + flops 5 x 32 x 13 66795356160 100.0% 0.0% 0.0% + flops 13 x 32 x 13 93617866368 100.0% 0.0% 0.0% + flops inhomo. stacks 73031671680 100.0% 0.0% 0.0% + flops total 547.676099E+09 100.0% 0.0% 0.0% + flops max/rank 30.013707E+09 100.0% 0.0% 0.0% + matmuls inhomo. stacks 32340 100.0% 0.0% 0.0% + matmuls total 92928700 100.0% 0.0% 0.0% + number of processed stacks 689250 100.0% 0.0% 0.0% + average stack size 134.8 0.0 0.0 + marketing flops 571.769029E+09 + ------------------------------------------------------------------------------- + # multiplications 1080 + max memory usage/rank 408.891392E+06 + # max total images/rank 3 + # max 3D layers 1 + # MPI messages exchanged 492480 + MPI messages size (bytes): + total size 41.120018E+09 + min size 0.000000E+00 + max size 526.680000E+03 + average size 83.495812E+03 + MPI breakdown and total messages size (bytes): + size <= 128 50916 0 + 128 < size <= 8192 51084 337336320 + 8192 < size <= 32768 151800 2773873152 + 32768 < size <= 131072 179160 13181928448 + 131072 < size <= 4194304 59520 24827022080 + 4194304 < size <= 16777216 0 0 + 16777216 < size 0 0 + ------------------------------------------------------------------------------- + + *** WARNING in dbcsr_mm.F:295 :: Using a non-square number of MPI ranks *** + *** might lead to poor performance. Used ranks: 24 Suggested: 25 49 *** + + ------------------------------------------------------------------------------- + - - + - DBCSR MESSAGE PASSING PERFORMANCE - + - - + ------------------------------------------------------------------------------- + ROUTINE CALLS AVE VOLUME [Bytes] + MP_Group 256 + MP_Bcast 151 12. + MP_Allreduce 5867 18. + MP_Alltoall 7026 59071. + MP_Wait 60480 + MP_ISend 50042 41387. + MP_IRecv 49372 40192. + MP_Memory 88152 + ------------------------------------------------------------------------------- + + MEMORY| Estimated peak process memory [MiB] 390 + + ------------------------------------------------------------------------------- + ---- MULTIGRID INFO ---- + ------------------------------------------------------------------------------- + count for grid 1: 441277 cutoff [a.u.] 400.00 + count for grid 2: 386486 cutoff [a.u.] 133.33 + count for grid 3: 318573 cutoff [a.u.] 44.44 + count for grid 4: 239726 cutoff [a.u.] 14.81 + count for grid 5: 124077 cutoff [a.u.] 4.94 + total gridlevel count : 1510139 + + ------------------------------------------------------------------------------- + - - + - MESSAGE PASSING PERFORMANCE - + - - + ------------------------------------------------------------------------------- + + ROUTINE CALLS AVE VOLUME [Bytes] + MP_Group 5 + MP_Bcast 3670 185994. + MP_Allreduce 9125 1071. + MP_Sync 51 + MP_Alltoall 964 14618181. + MP_SendRecv 28382 100587. + MP_ISendRecv 6210 53808. + MP_Wait 12184 + MP_comm_split 45 + MP_ISend 5332 459735. + MP_IRecv 5332 459735. + MP_Recv 27 404992. + MP_Write_All 2 153576. + ------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + - - + - R E F E R E N C E S - + - - + ------------------------------------------------------------------------------- + + CP2K version 7.1, the CP2K developers group (2019). + CP2K is freely available from https://www.cp2k.org/ . + + Schuett, Ole; Messmer, Peter; Hutter, Juerg; VandeVondele, Joost. + Electronic Structure Calculations on Graphics Processing Units, John + Wiley & Sons, Ltd, 173-190 (2016). + GPU-Accelerated Sparse Matrix-Matrix Multiplication for + Linear Scaling Density Functional Theory. + https://dx.doi.org/10.1002/9781118670712.ch8 + + Borstnik, U; VandeVondele, J; Weber, V; Hutter, J. + PARALLEL COMPUTING, 40 (5-6), 47-58 (2014). + Sparse matrix multiplication: The distributed block-compressed sparse + row library. + https://dx.doi.org/10.1016/j.parco.2014.03.012 + + Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J. + WIREs Comput Mol Sci., 4 (1), 15-25 (2014). + CP2K: atomistic simulations of condensed matter systems. + https://dx.doi.org/10.1002/wcms.1159 + + Grimme, S; Ehrlich, S; Goerigk, L. + JOURNAL OF COMPUTATIONAL CHEMISTRY, 32, 1456 (2011). + Effect of the damping function in dispersion corrected density functional theory. + https://dx.doi.org/10.1002/jcc.21759 + + Grimme, S; Antony, J; Ehrlich, S; Krieg, H. + JOURNAL OF CHEMICAL PHYSICS, 132 (15), 154104 (2010). + A consistent and accurate ab initio parametrization of density + functional dispersion correction (DFT-D) for the 94 elements H-Pu. + https://dx.doi.org/10.1063/1.3382344 + + VandeVondele, J; Hutter, J. + JOURNAL OF CHEMICAL PHYSICS, 127 (11), 114105 (2007). + Gaussian basis sets for accurate calculations on molecular systems in + gas and condensed phases. + https://dx.doi.org/10.1063/1.2770708 + + Krack, M. + THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005). + Pseudopotentials for H to Kr optimized for gradient-corrected + exchange-correlation functionals. + https://dx.doi.org/10.1007/s00214-005-0655-y + + VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T; + Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005). + QUICKSTEP: Fast and accurate density functional calculations using a + mixed Gaussian and plane waves approach. + https://dx.doi.org/10.1016/j.cpc.2004.12.014 + + Frigo, M; Johnson, SG. + PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005). + The design and implementation of FFTW3. + https://dx.doi.org/10.1109/JPROC.2004.840301 + + VandeVondele, J; Hutter, J. + JOURNAL OF CHEMICAL PHYSICS, 118 (10), 4365-4369 (2003). + An efficient orbital transformation method for electronic structure + calculations. + https://dx.doi.org/10.1063/1.1543154 + + Umari, P; Pasquarello, A. + PHYSICAL REVIEW LETTERS, 89 (15), 157602 (2002). + Ab initio molecular dynamics in a finite homogeneous electric field. + https://dx.doi.org/10.1103/PhysRevLett.89.157602 + + Souza, I; Iniguez, J; Vanderbilt, D. + PHYSICAL REVIEW LETTERS, 89 (11), 117602 (2002). + First-principles approach to insulators in finite electric fields. + https://dx.doi.org/10.1103/PhysRevLett.89.117602 + + Hartwigsen, C; Goedecker, S; Hutter, J. + PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998). + Relativistic separable dual-space Gaussian pseudopotentials from H to Rn. + https://dx.doi.org/10.1103/PhysRevB.58.3641 + + Lippert, G; Hutter, J; Parrinello, M. + MOLECULAR PHYSICS, 92 (3), 477-487 (1997). + A hybrid Gaussian and plane wave density functional scheme. + https://dx.doi.org/10.1080/002689797170220 + + Perdew, JP; Burke, K; Ernzerhof, M. + PHYSICAL REVIEW LETTERS, 77 (18), 3865-3868 (1996). + Generalized gradient approximation made simple. + https://dx.doi.org/10.1103/PhysRevLett.77.3865 + + Goedecker, S; Teter, M; Hutter, J. + PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996). + Separable dual-space Gaussian pseudopotentials. + https://dx.doi.org/10.1103/PhysRevB.54.1703 + + + ------------------------------------------------------------------------------- + - - + - T I M I N G - + - - + ------------------------------------------------------------------------------- + SUBROUTINE CALLS ASD SELF TIME TOTAL TIME + MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM + CP2K 1 1.0 0.010 0.012 115.115 115.116 + qs_forces 1 2.0 0.000 0.001 114.810 114.810 + qs_energies 1 3.0 0.000 0.000 112.136 112.137 + scf_env_do_scf 1 4.0 0.000 0.000 95.915 95.916 + scf_env_do_scf_inner_loop 44 5.0 0.002 0.003 92.579 92.585 + rebuild_ks_matrix 45 6.9 0.000 0.000 62.269 62.270 + qs_ks_build_kohn_sham_matrix 45 7.9 0.006 0.006 62.269 62.270 + qs_ks_update_qs_env 46 6.0 0.000 0.000 60.412 60.414 + qs_rho_update_rho 45 6.0 0.000 0.000 31.986 31.991 + calculate_rho_elec 45 7.0 21.443 21.676 31.986 31.991 + pw_transfer 946 10.6 0.052 0.061 28.898 29.052 + fft_wrap_pw1pw2 856 11.6 0.005 0.006 28.593 28.738 + sum_up_and_integrate 45 8.9 0.178 0.186 28.378 28.386 + integrate_v_rspace 45 9.9 20.424 20.661 28.201 28.217 + fft_wrap_pw1pw2_400 496 12.8 2.103 2.187 27.565 27.694 + qs_vxc_create 45 8.9 0.001 0.001 26.419 26.461 + xc_vxc_pw_create 45 9.9 0.423 0.444 26.418 26.460 + fft3d_ps 856 13.6 16.373 16.496 22.497 22.804 + scf_post_calculation_gpw 1 4.0 0.000 0.000 14.765 14.772 + xc_rho_set_and_dset_create 45 10.9 0.130 0.138 14.653 14.684 + get_localization_info 1 5.0 0.000 0.000 14.127 14.132 + qs_loc_driver 1 6.0 0.000 0.000 14.127 14.132 + optimize_loc_berry 1 7.0 0.005 0.010 14.118 14.123 + jacobi_rot_para 1 8.0 11.107 11.773 13.996 13.996 + density_rs2pw 45 8.0 0.003 0.003 9.017 9.195 + rs_pw_transfer 454 10.4 0.003 0.004 7.591 7.742 + potential_pw2rs 45 10.9 0.017 0.019 7.348 7.361 + xc_functional_eval 45 11.9 0.000 0.001 6.000 6.008 + pbe_lda_eval 45 12.9 5.999 6.007 5.999 6.007 + dbcsr_multiply_generic 1080 11.2 0.048 0.049 5.355 5.616 + multiply_cannon 1080 12.2 0.134 0.138 3.713 4.106 + x_to_yz 450 15.2 2.645 2.730 3.595 3.761 + qs_scf_new_mos 44 6.0 0.000 0.000 3.727 3.743 + qs_scf_loop_do_ot 44 7.0 0.000 0.000 3.726 3.743 + rs_pw_transfer_PW2RS_400 47 12.7 1.840 1.865 3.394 3.430 + ot_scf_mini 44 8.0 0.001 0.001 3.419 3.422 + init_scf_loop 2 5.0 0.000 0.000 3.329 3.329 + qs_efield_berry_phase 45 8.9 0.000 0.000 2.991 3.108 + qs_efield_derivatives 45 9.9 0.219 0.241 2.914 3.030 + multiply_cannon_multrec 12960 13.2 2.366 2.934 2.370 2.938 + rs_pw_transfer_RS2PW_400 47 9.9 1.831 1.896 2.618 2.747 + yz_to_x 406 14.0 1.662 1.764 2.518 2.690 + rs_grid_zero 319 9.7 2.580 2.587 2.580 2.587 + mp_allgather_d23 14145 9.0 1.995 2.431 1.995 2.431 + ------------------------------------------------------------------------------- + + The number of warnings for this run is : 2 + + ------------------------------------------------------------------------------- + **** **** ****** ** PROGRAM ENDED AT 2023-11-23 12:37:48.665 + ***** ** *** *** ** PROGRAM RAN ON cu026 + ** **** ****** PROGRAM RAN BY jxzhu + ***** ** ** ** ** PROGRAM PROCESS ID 36687 + **** ** ******* ** PROGRAM STOPPED IN /public/home/jxzhu/tmp_calc/5ca8f666e + be6d6458978cab0582df98bc4a1bf00/calc/ + 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cp2k/dplr --cp2k_output="output" --wannier_file="wannier.xyz" --wannier_spread_file="wannier_spread.out" --type_map="[O,H,K,F,Pt]" --sel_type="[0,2,3]" - write ./data_merged-v3 +ai2-kit tool dpdata read ./task.*/ --fmt cp2k/dplr --cp2k_output="output" --wannier_file="wannier.xyz" --wannier_spread_file="wannier_spread.out" --type_map="[O,H,K,F,Pt]" --sel_type="[0,2,3]" - write ./data_merged-v2 --v2="True" --sel_symbol="[O,K,F]" +ai2-kit tool dpdata read ./task.001 --fmt cp2k/dplr --cp2k_output="output" --wannier_file="wannier.xyz" --wannier_spread_file="wannier_spread.out" --type_map="[O,H,K,F,Pt]" --sel_type="[0,2,3]" - write ./data_test-v3 +ai2-kit tool dpdata read ./task.001 --fmt cp2k/dplr --cp2k_output="output" --wannier_file="wannier.xyz" --wannier_spread_file="wannier_spread.out" --type_map="[O,H,K,F,Pt]" --sel_type="[0,2,3]" - write ./data_test-v2 --v2="True" --sel_symbol="[O,K,F]" \ No newline at end of file diff --git a/tests/data-sample/cp2k_wannier_localization/task.000/coord.xyz b/tests/data-sample/cp2k_wannier_localization/task.000/coord.xyz new file mode 100644 index 00000000..2736a9e7 --- /dev/null +++ b/tests/data-sample/cp2k_wannier_localization/task.000/coord.xyz @@ -0,0 +1,913 @@ +911 +Lattice="16.8687 0.0 0.0 0.0 14.6088 0.0 0.0 0.0 41.4777" Properties=species:S:1:pos:R:3 pbc="T T T" +Pt 1.40573000 0.81159800 15.00000000 +Pt 4.21718000 0.81159800 15.00000000 +Pt 7.02864000 0.81159800 15.00000000 +Pt 9.84010000 0.81159800 15.00000000 +Pt 12.65160000 0.81159800 15.00000000 +Pt 15.46300000 0.81159800 15.00000000 +Pt 0.00000000 3.24639000 15.00000000 +Pt 2.81146000 3.24639000 15.00000000 +Pt 5.62291000 3.24639000 15.00000000 +Pt 8.43437000 3.24639000 15.00000000 +Pt 11.24580000 3.24639000 15.00000000 +Pt 14.05730000 3.24639000 15.00000000 +Pt 1.40573000 5.68118000 15.00000000 +Pt 4.21718000 5.68118000 15.00000000 +Pt 7.02864000 5.68118000 15.00000000 +Pt 9.84010000 5.68118000 15.00000000 +Pt 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52.42380000 +F 7.29325000 16.36360000 44.74610000 +F 10.94900000 6.33323000 37.45720000 +F 10.21960000 8.80746000 43.89540000 +F 9.94114000 8.56941000 30.57260000 +F 5.62951000 -0.95368400 36.62490000 +F 4.71421000 4.65164000 31.29790000 diff --git a/tests/data-sample/cp2k_wannier_localization/task.000/input.inp b/tests/data-sample/cp2k_wannier_localization/task.000/input.inp new file mode 100644 index 00000000..d79b4dd7 --- /dev/null +++ b/tests/data-sample/cp2k_wannier_localization/task.000/input.inp @@ -0,0 +1,135 @@ +&FORCE_EVAL + METHOD QS + &DFT + BASIS_SET_FILE_NAME BASIS_MOLOPT + BASIS_SET_FILE_NAME BASIS_ADMM + BASIS_SET_FILE_NAME BASIS_ADMM_MOLOPT + BASIS_SET_FILE_NAME BASIS_MOLOPT-HSE06 + POTENTIAL_FILE_NAME GTH_POTENTIALS + &MGRID + CUTOFF 800 + NGRIDS 5 + &END MGRID + &QS + EPS_DEFAULT 1e-13 + &END QS + &SCF + SCF_GUESS RESTART + EPS_SCF 1e-06 + MAX_SCF 500 + ADDED_MOS 500 + CHOLESKY INVERSE + &SMEAR ON + METHOD FERMI_DIRAC + ELECTRONIC_TEMPERATURE 300 + &END SMEAR + &DIAGONALIZATION + ALGORITHM STANDARD + &END DIAGONALIZATION + &MIXING + METHOD BROYDEN_MIXING + ALPHA 0.3 + BETA 1.5 + NBUFFER 8 + &END MIXING + &END SCF + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &vdW_POTENTIAL + DISPERSION_FUNCTIONAL PAIR_POTENTIAL + &PAIR_POTENTIAL + TYPE DFTD3 + PARAMETER_FILE_NAME dftd3.dat + REFERENCE_FUNCTIONAL PBE + &END PAIR_POTENTIAL + &END vdW_POTENTIAL + &END XC + WFN_RESTART_FILE_NAME /data/jxzhu/finite_field/wannier_calculation/06.training_set/calc/task.000.000000/cp2k-RESTART.wfn + &LOCALIZE + EPS_LOCALIZATION 0.01 + RESTART .TRUE. + &PRINT + &LOC_RESTART + &END LOC_RESTART + &WANNIER_CENTERS + FILENAME =wannier.xyz + &END WANNIER_CENTERS + &WANNIER_SPREADS + FILENAME =wannier_spread.out + &END WANNIER_SPREADS + &END PRINT + &END LOCALIZE + &END DFT + &SUBSYS + &TOPOLOGY + COORD_FILE_FORMAT XYZ + COORD_FILE_NAME coord.xyz + &END TOPOLOGY + &KIND O + POTENTIAL GTH-PBE-q6 + BASIS_SET DZVP-MOLOPT-SR-GTH + &END KIND + &KIND H + POTENTIAL GTH-PBE-q1 + BASIS_SET DZVP-MOLOPT-SR-GTH + &END KIND + &KIND Pt + POTENTIAL GTH-PBE-q10 + BASIS_SET DZVP-A5-Q10-323-MOL-T1-DERIVED_SET-1 + &END KIND + &KIND Ag + POTENTIAL GTH-PBE-q11 + BASIS_SET DZVP-MOLOPT-SR-GTH + &END KIND + &KIND Na + POTENTIAL GTH-PBE-q9 + BASIS_SET DZVP-MOLOPT-SR-GTH + &END KIND + &KIND K + POTENTIAL GTH-PBE-q9 + BASIS_SET DZVP-MOLOPT-SR-GTH + &END KIND + &KIND Li + POTENTIAL GTH-PBE-q3 + BASIS_SET DZVP-MOLOPT-SR-GTH + &END KIND + &KIND C + POTENTIAL GTH-PBE-q4 + BASIS_SET DZVP-MOLOPT-SR-GTH + &END KIND + &KIND N + POTENTIAL GTH-PBE-q5 + BASIS_SET DZVP-MOLOPT-SR-GTH + &END KIND + &KIND Cl + POTENTIAL GTH-PBE-q7 + BASIS_SET DZVP-MOLOPT-SR-GTH + &END KIND + &KIND F + POTENTIAL GTH-PBE-q7 + BASIS_SET DZVP-MOLOPT-SR-GTH + &END KIND + &KIND Mg + POTENTIAL GTH-PBE-q10 + BASIS_SET DZVP-MOLOPT-SR-GTH + &END KIND + &KIND Al + POTENTIAL GTH-PBE-q3 + BASIS_SET DZVP-MOLOPT-SR-GTH + &END KIND + &CELL + A 16.8687 0.0000 0.0000 + B 0.0000 14.6088 0.0000 + C 0.0000 0.0000 41.4777 + &END CELL + &END SUBSYS + &PRINT + &FORCES ON + &END FORCES + &END PRINT + STRESS_TENSOR NONE +&END FORCE_EVAL +&GLOBAL + PROJECT cp2k +&END GLOBAL \ No newline at end of file diff --git a/tests/data-sample/cp2k_wannier_localization/task.000/output b/tests/data-sample/cp2k_wannier_localization/task.000/output new file mode 100644 index 00000000..1dd59ed9 --- /dev/null +++ b/tests/data-sample/cp2k_wannier_localization/task.000/output @@ -0,0 +1,4971 @@ + DBCSR| CPU Multiplication driver XSMM + DBCSR| Multrec recursion limit 512 + DBCSR| Multiplication stack size 1000 + DBCSR| Maximum elements for images UNLIMITED + DBCSR| Multiplicative factor virtual images 1 + DBCSR| Use multiplication densification T + DBCSR| Multiplication size stacks 3 + DBCSR| Number of 3D layers SINGLE + DBCSR| Use MPI memory allocation T + DBCSR| Use RMA algorithm F + DBCSR| Use Communication thread T + DBCSR| Communication thread load 87 + + + **** **** ****** ** PROGRAM STARTED AT 2024-11-18 14:24:07.756 + ***** ** *** *** ** PROGRAM STARTED ON c53-026 + ** **** ****** PROGRAM STARTED BY jxzhu + ***** ** ** ** ** PROGRAM PROCESS ID 132846 + **** ** ******* ** PROGRAM STARTED IN /data/jxzhu/nnp/dp_workdir/3723ef2098 + b37b0a0caf6ab16a61682f69948045/calc/t + ask.000.000000 + + CP2K| version string: CP2K version 7.1 + CP2K| source code revision number: git:e635599 + CP2K| cp2kflags: libint fftw3 libxc elpa parallel mpi3 scalapack xsmm spglib + CP2K| is freely available from https://www.cp2k.org/ + CP2K| Program compiled at Mon Mar 8 20:53:19 CST 2021 + CP2K| Program compiled on mgt01 + CP2K| Program compiled for local + CP2K| Data directory path /data/jxzhu/basis/ + CP2K| Input file name input.inp + + GLOBAL| Force Environment number 1 + GLOBAL| Basis set file name BASIS_MOLOPT + GLOBAL| Potential file name GTH_POTENTIALS + GLOBAL| MM Potential file name MM_POTENTIAL + GLOBAL| Coordinate file name coord.xyz + GLOBAL| Method name CP2K + GLOBAL| Project name cp2k + GLOBAL| Preferred FFT library FFTW3 + GLOBAL| Preferred diagonalization lib. ELPA + GLOBAL| Run type ENERGY_FORCE + GLOBAL| All-to-all communication in single precision F + GLOBAL| FFTs using library dependent lengths F + GLOBAL| Global print level MEDIUM + GLOBAL| MPI I/O enabled T + GLOBAL| Total number of message passing processes 64 + GLOBAL| Number of threads for this process 1 + GLOBAL| This output is from process 0 + GLOBAL| CPU model name Intel(R) Xeon(R) Gold 6226R CPU @ 2.90GHz + GLOBAL| CPUID 1003 + GLOBAL| Compiled for CPUID 1002 + HINT in environment.F:814 The compiler target flags (x86_avx2) used to build + this binary cannot exploit all extensions of this CPU model (x86_avx512). + Consider compiler target flags as part of FCFLAGS and CFLAGS (ARCH file). + + MEMORY| system memory details [Kb] + MEMORY| rank 0 min max average + MEMORY| MemTotal 196481376 196481376 196481376 196481376 + MEMORY| MemFree 183654280 183654280 183702064 183678172 + MEMORY| Buffers 0 0 0 0 + MEMORY| Cached 376432 359444 376432 367938 + MEMORY| Slab 403584 396708 403584 400146 + MEMORY| SReclaimable 107992 107248 107992 107620 + MEMORY| MemLikelyFree 184138704 184138704 184168756 184153730 + + + *** Fundamental physical constants (SI units) *** + + *** Literature: B. J. Mohr and B. N. Taylor, + *** CODATA recommended values of the fundamental physical + *** constants: 2006, Web Version 5.1 + *** http://physics.nist.gov/constants + + Speed of light in vacuum [m/s] 2.99792458000000E+08 + Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06 + Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12 + Planck constant (h) [J*s] 6.62606896000000E-34 + Planck constant (h-bar) [J*s] 1.05457162825177E-34 + Elementary charge [C] 1.60217648700000E-19 + Electron mass [kg] 9.10938215000000E-31 + Electron g factor [ ] -2.00231930436220E+00 + Proton mass [kg] 1.67262163700000E-27 + Fine-structure constant 7.29735253760000E-03 + Rydberg constant [1/m] 1.09737315685270E+07 + Avogadro constant [1/mol] 6.02214179000000E+23 + Boltzmann constant [J/K] 1.38065040000000E-23 + Atomic mass unit [kg] 1.66053878200000E-27 + Bohr radius [m] 5.29177208590000E-11 + + *** Conversion factors *** + + [u] -> [a.u.] 1.82288848426455E+03 + [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00 + [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01 + [a.u.] -> [s] 2.41888432650478E-17 + [a.u.] -> [fs] 2.41888432650478E-02 + [a.u.] -> [J] 4.35974393937059E-18 + [a.u.] -> [N] 8.23872205491840E-08 + [a.u.] -> [K] 3.15774647902944E+05 + [a.u.] -> [kJ/mol] 2.62549961709828E+03 + [a.u.] -> [kcal/mol] 6.27509468713739E+02 + [a.u.] -> [Pa] 2.94210107994716E+13 + [a.u.] -> [bar] 2.94210107994716E+08 + [a.u.] -> [atm] 2.90362800883016E+08 + [a.u.] -> [eV] 2.72113838565563E+01 + [a.u.] -> [Hz] 6.57968392072181E+15 + [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 + [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 + + + CELL_TOP| Volume [angstrom^3]: 10221.410 + CELL_TOP| Vector a [angstrom 16.869 0.000 0.000 |a| = 16.869 + CELL_TOP| Vector b [angstrom 0.000 14.609 0.000 |b| = 14.609 + CELL_TOP| Vector c [angstrom 0.000 0.000 41.478 |c| = 41.478 + CELL_TOP| Angle (b,c), alpha [degree]: 90.000 + CELL_TOP| Angle (a,c), beta [degree]: 90.000 + CELL_TOP| Angle (a,b), gamma [degree]: 90.000 + CELL_TOP| Numerically orthorhombic: YES + + GENERATE| Preliminary Number of Bonds generated: 0 + GENERATE| Achieved consistency in connectivity generation. + + CELL| Volume [angstrom^3]: 10221.410 + CELL| Vector a [angstrom]: 16.869 0.000 0.000 |a| = 16.869 + CELL| Vector b [angstrom]: 0.000 14.609 0.000 |b| = 14.609 + CELL| Vector c [angstrom]: 0.000 0.000 41.478 |c| = 41.478 + CELL| Angle (b,c), alpha [degree]: 90.000 + CELL| Angle (a,c), beta [degree]: 90.000 + CELL| Angle (a,b), gamma [degree]: 90.000 + CELL| Numerically orthorhombic: YES + + CELL_REF| Volume [angstrom^3]: 10221.410 + CELL_REF| Vector a [angstrom 16.869 0.000 0.000 |a| = 16.869 + CELL_REF| Vector b [angstrom 0.000 14.609 0.000 |b| = 14.609 + CELL_REF| Vector c [angstrom 0.000 0.000 41.478 |c| = 41.478 + CELL_REF| Angle (b,c), alpha [degree]: 90.000 + CELL_REF| Angle (a,c), beta [degree]: 90.000 + CELL_REF| Angle (a,b), gamma [degree]: 90.000 + CELL_REF| Numerically orthorhombic: YES + + ******************************************************************************* + ******************************************************************************* + ** ** + ** ##### ## ## ** + ** ## ## ## ## ## ** + ** ## ## ## ###### ** + ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** + ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** + ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** + ** ## ### ## ## ## ## ## ## ## ## ## ## ** + ** ####### ##### ## ##### ## ## #### ## ##### ## ** + ** ## ## ** + ** ** + ** ... make the atoms dance ** + ** ** + ** Copyright (C) by CP2K developers group (2000 - 2019) ** + ** ** + ******************************************************************************* + + DFT| Spin restricted Kohn-Sham (RKS) calculation RKS + DFT| Multiplicity 1 + DFT| Number of spin states 1 + DFT| Charge 0 + DFT| Self-interaction correction (SIC) NO + DFT| Cutoffs: density 1.000000E-10 + DFT| gradient 1.000000E-10 + DFT| tau 1.000000E-10 + DFT| cutoff_smoothing_range 0.000000E+00 + DFT| XC density smoothing NONE + DFT| XC derivatives PW + FUNCTIONAL| ROUTINE=NEW + FUNCTIONAL| PBE: + FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18, + FUNCTIONAL| pp. 3865-3868, (1996){spin unpolarized} + vdW POTENTIAL| Pair Potential + vdW POTENTIAL| DFT-D3 (Version 3.1) + vdW POTENTIAL| Potential Form: S. Grimme et al, JCP 132: 154104 (2010) + vdW POTENTIAL| Zero Damping + vdW POTENTIAL| Cutoff Radius [Bohr]: 20.00 + vdW POTENTIAL| s6 Scaling Factor: 1.0000 + vdW POTENTIAL| sr6 Scaling Factor: 1.2170 + vdW POTENTIAL| s8 Scaling Factor: 0.7220 + vdW POTENTIAL| Cutoff for CN calculation: 0.1000E-05 + + QS| Method: GPW + QS| Density plane wave grid type NON-SPHERICAL FULLSPACE + QS| Number of grid levels: 5 + QS| Density cutoff [a.u.]: 400.0 + QS| Multi grid cutoff [a.u.]: 1) grid level 400.0 + QS| 2) grid level 133.3 + QS| 3) grid level 44.4 + QS| 4) grid level 14.8 + QS| 5) grid level 4.9 + QS| Grid level progression factor: 3.0 + QS| Relative density cutoff [a.u.]: 20.0 + QS| Consistent realspace mapping and integration + QS| Interaction thresholds: eps_pgf_orb: 3.2E-07 + QS| eps_filter_matrix: 0.0E+00 + QS| eps_core_charge: 1.0E-15 + QS| eps_rho_gspace: 1.0E-13 + QS| eps_rho_rspace: 1.0E-13 + QS| eps_gvg_rspace: 3.2E-07 + QS| eps_ppl: 1.0E-02 + QS| eps_ppnl: 3.2E-09 + + + ATOMIC KIND INFORMATION + + 1. Atomic kind: Pt Number of atoms: 216 + + Orbital Basis Set DZVP-A5-Q10-323-MOL-T1-DERIVED_SET-1 + + Number of orbital shell sets: 1 + Number of orbital shells: 6 + Number of primitive Cartesian functions: 5 + Number of Cartesian basis functions: 23 + Number of spherical basis functions: 20 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 2.521825 0.177473 + 1.453920 -0.063399 + 0.614053 -0.407089 + 0.232656 0.262254 + 0.074788 0.047371 + + 1 2 3s 2.521825 -0.049056 + 1.453920 0.044904 + 0.614053 -0.009756 + 0.232656 -0.144709 + 0.074788 0.144085 + + 1 3 3px 2.521825 -0.317572 + 1.453920 0.534826 + 0.614053 -0.489458 + 0.232656 0.245631 + 0.074788 0.018221 + 1 3 3py 2.521825 -0.317572 + 1.453920 0.534826 + 0.614053 -0.489458 + 0.232656 0.245631 + 0.074788 0.018221 + 1 3 3pz 2.521825 -0.317572 + 1.453920 0.534826 + 0.614053 -0.489458 + 0.232656 0.245631 + 0.074788 0.018221 + + 1 4 4dx2 2.521825 3.008522 + 1.453920 -1.224251 + 0.614053 0.225691 + 0.232656 0.125144 + 0.074788 -0.015348 + 1 4 4dxy 2.521825 5.210912 + 1.453920 -2.120465 + 0.614053 0.390909 + 0.232656 0.216756 + 0.074788 -0.026584 + 1 4 4dxz 2.521825 5.210912 + 1.453920 -2.120465 + 0.614053 0.390909 + 0.232656 0.216756 + 0.074788 -0.026584 + 1 4 4dy2 2.521825 3.008522 + 1.453920 -1.224251 + 0.614053 0.225691 + 0.232656 0.125144 + 0.074788 -0.015348 + 1 4 4dyz 2.521825 5.210912 + 1.453920 -2.120465 + 0.614053 0.390909 + 0.232656 0.216756 + 0.074788 -0.026584 + 1 4 4dz2 2.521825 3.008522 + 1.453920 -1.224251 + 0.614053 0.225691 + 0.232656 0.125144 + 0.074788 -0.015348 + + 1 5 5dx2 2.521825 0.698026 + 1.453920 -1.511486 + 0.614053 -0.335394 + 0.232656 -0.025564 + 0.074788 -0.002699 + 1 5 5dxy 2.521825 1.209017 + 1.453920 -2.617970 + 0.614053 -0.580920 + 0.232656 -0.044277 + 0.074788 -0.004674 + 1 5 5dxz 2.521825 1.209017 + 1.453920 -2.617970 + 0.614053 -0.580920 + 0.232656 -0.044277 + 0.074788 -0.004674 + 1 5 5dy2 2.521825 0.698026 + 1.453920 -1.511486 + 0.614053 -0.335394 + 0.232656 -0.025564 + 0.074788 -0.002699 + 1 5 5dyz 2.521825 1.209017 + 1.453920 -2.617970 + 0.614053 -0.580920 + 0.232656 -0.044277 + 0.074788 -0.004674 + 1 5 5dz2 2.521825 0.698026 + 1.453920 -1.511486 + 0.614053 -0.335394 + 0.232656 -0.025564 + 0.074788 -0.002699 + + 1 6 6dx2 2.521825 0.831079 + 1.453920 -0.709226 + 0.614053 -0.137351 + 0.232656 0.068642 + 0.074788 0.011745 + 1 6 6dxy 2.521825 1.439472 + 1.453920 -1.228415 + 0.614053 -0.237899 + 0.232656 0.118891 + 0.074788 0.020343 + 1 6 6dxz 2.521825 1.439472 + 1.453920 -1.228415 + 0.614053 -0.237899 + 0.232656 0.118891 + 0.074788 0.020343 + 1 6 6dy2 2.521825 0.831079 + 1.453920 -0.709226 + 0.614053 -0.137351 + 0.232656 0.068642 + 0.074788 0.011745 + 1 6 6dyz 2.521825 1.439472 + 1.453920 -1.228415 + 0.614053 -0.237899 + 0.232656 0.118891 + 0.074788 0.020343 + 1 6 6dz2 2.521825 0.831079 + 1.453920 -0.709226 + 0.614053 -0.137351 + 0.232656 0.068642 + 0.074788 0.011745 + + GTH Potential information for GTH-PBE-q10 + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 1.317676 + Electronic configuration (s p d ...): 1 0 9 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.616000 11.313635 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.550904 4.733491 -1.784594 + -1.784594 2.303901 + 1 0.674138 2.534798 -1.778066 + -1.778066 2.103836 + 2 0.457392 -7.264011 2.558665 + 2.558665 -2.901253 + + 2. Atomic kind: O Number of atoms: 225 + + Orbital Basis Set DZVP-MOLOPT-SR-GTH + + Number of orbital shell sets: 1 + Number of orbital shells: 5 + Number of primitive Cartesian functions: 5 + Number of Cartesian basis functions: 14 + Number of spherical basis functions: 13 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 10.389228 0.396646 + 3.849621 0.208811 + 1.388401 -0.301641 + 0.496955 -0.274061 + 0.162492 -0.033677 + + 1 2 3s 10.389228 0.303673 + 3.849621 0.240943 + 1.388401 -0.313066 + 0.496955 -0.043055 + 0.162492 0.213991 + + 1 3 3px 10.389228 -1.530415 + 3.849621 -1.371928 + 1.388401 -0.761951 + 0.496955 -0.253695 + 0.162492 -0.035541 + 1 3 3py 10.389228 -1.530415 + 3.849621 -1.371928 + 1.388401 -0.761951 + 0.496955 -0.253695 + 0.162492 -0.035541 + 1 3 3pz 10.389228 -1.530415 + 3.849621 -1.371928 + 1.388401 -0.761951 + 0.496955 -0.253695 + 0.162492 -0.035541 + + 1 4 4px 10.389228 -0.565392 + 3.849621 -0.038231 + 1.388401 -0.382373 + 0.496955 0.179070 + 0.162492 0.122714 + 1 4 4py 10.389228 -0.565392 + 3.849621 -0.038231 + 1.388401 -0.382373 + 0.496955 0.179070 + 0.162492 0.122714 + 1 4 4pz 10.389228 -0.565392 + 3.849621 -0.038231 + 1.388401 -0.382373 + 0.496955 0.179070 + 0.162492 0.122714 + + 1 5 4dx2 10.389228 1.867377 + 3.849621 0.670994 + 1.388401 1.353441 + 0.496955 0.273538 + 0.162492 0.006620 + 1 5 4dxy 10.389228 3.234392 + 3.849621 1.162195 + 1.388401 2.344229 + 0.496955 0.473781 + 0.162492 0.011466 + 1 5 4dxz 10.389228 3.234392 + 3.849621 1.162195 + 1.388401 2.344229 + 0.496955 0.473781 + 0.162492 0.011466 + 1 5 4dy2 10.389228 1.867377 + 3.849621 0.670994 + 1.388401 1.353441 + 0.496955 0.273538 + 0.162492 0.006620 + 1 5 4dyz 10.389228 3.234392 + 3.849621 1.162195 + 1.388401 2.344229 + 0.496955 0.473781 + 0.162492 0.011466 + 1 5 4dz2 10.389228 1.867377 + 3.849621 0.670994 + 1.388401 1.353441 + 0.496955 0.273538 + 0.162492 0.006620 + + GTH Potential information for GTH-PBE-q6 + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 8.360253 + Electronic configuration (s p d ...): 2 4 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.244554 -16.667215 2.487311 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.220956 18.337458 + 1 0.211332 + + 3. Atomic kind: H Number of atoms: 450 + + Orbital Basis Set DZVP-MOLOPT-SR-GTH + + Number of orbital shell sets: 1 + Number of orbital shells: 3 + Number of primitive Cartesian functions: 5 + Number of Cartesian basis functions: 5 + Number of spherical basis functions: 5 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 10.068468 -0.133023 + 2.680223 -0.177618 + 0.791502 -0.258419 + 0.239116 -0.107525 + 0.082193 -0.014019 + + 1 2 3s 10.068468 0.344673 + 2.680223 1.819821 + 0.791502 -0.999069 + 0.239116 0.017430 + 0.082193 0.082660 + + 1 3 3px 10.068468 0.155326 + 2.680223 0.367157 + 0.791502 0.311480 + 0.239116 0.080105 + 0.082193 0.033440 + 1 3 3py 10.068468 0.155326 + 2.680223 0.367157 + 0.791502 0.311480 + 0.239116 0.080105 + 0.082193 0.033440 + 1 3 3pz 10.068468 0.155326 + 2.680223 0.367157 + 0.791502 0.311480 + 0.239116 0.080105 + 0.082193 0.033440 + + GTH Potential information for GTH-PBE-q1 + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 12.500000 + Electronic configuration (s p d ...): 1 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.200000 -4.178900 0.724463 + + 4. Atomic kind: K Number of atoms: 10 + + Orbital Basis Set DZVP-MOLOPT-SR-GTH + + Number of orbital shell sets: 1 + Number of orbital shells: 6 + Number of primitive Cartesian functions: 6 + Number of Cartesian basis functions: 15 + Number of spherical basis functions: 14 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 2.891270 -0.180768 + 2.714958 -0.456776 + 0.954063 0.362989 + 0.407596 0.212032 + 0.163340 0.022041 + 0.036854 0.007479 + + 1 2 3s 2.891270 0.171987 + 2.714958 0.053001 + 0.954063 -0.143101 + 0.407596 -0.146103 + 0.163340 -0.005758 + 0.036854 0.065364 + + 1 3 4s 2.891270 0.160063 + 2.714958 -0.075574 + 0.954063 0.273359 + 0.407596 -1.010132 + 0.163340 0.531781 + 0.036854 -0.045501 + + 1 4 3px 2.891270 4.178447 + 2.714958 -3.954466 + 0.954063 -0.590690 + 0.407596 -0.212503 + 0.163340 -0.025451 + 0.036854 -0.000081 + 1 4 3py 2.891270 4.178447 + 2.714958 -3.954466 + 0.954063 -0.590690 + 0.407596 -0.212503 + 0.163340 -0.025451 + 0.036854 -0.000081 + 1 4 3pz 2.891270 4.178447 + 2.714958 -3.954466 + 0.954063 -0.590690 + 0.407596 -0.212503 + 0.163340 -0.025451 + 0.036854 -0.000081 + + 1 5 4px 2.891270 1.159381 + 2.714958 -1.162890 + 0.954063 -0.129719 + 0.407596 -0.082991 + 0.163340 0.016967 + 0.036854 0.022207 + 1 5 4py 2.891270 1.159381 + 2.714958 -1.162890 + 0.954063 -0.129719 + 0.407596 -0.082991 + 0.163340 0.016967 + 0.036854 0.022207 + 1 5 4pz 2.891270 1.159381 + 2.714958 -1.162890 + 0.954063 -0.129719 + 0.407596 -0.082991 + 0.163340 0.016967 + 0.036854 0.022207 + + 1 6 4dx2 2.891270 -0.221513 + 2.714958 1.024649 + 0.954063 0.338080 + 0.407596 0.076385 + 0.163340 0.029732 + 0.036854 0.002330 + 1 6 4dxy 2.891270 -0.383672 + 2.714958 1.774744 + 0.954063 0.585572 + 0.407596 0.132303 + 0.163340 0.051497 + 0.036854 0.004035 + 1 6 4dxz 2.891270 -0.383672 + 2.714958 1.774744 + 0.954063 0.585572 + 0.407596 0.132303 + 0.163340 0.051497 + 0.036854 0.004035 + 1 6 4dy2 2.891270 -0.221513 + 2.714958 1.024649 + 0.954063 0.338080 + 0.407596 0.076385 + 0.163340 0.029732 + 0.036854 0.002330 + 1 6 4dyz 2.891270 -0.383672 + 2.714958 1.774744 + 0.954063 0.585572 + 0.407596 0.132303 + 0.163340 0.051497 + 0.036854 0.004035 + 1 6 4dz2 2.891270 -0.221513 + 2.714958 1.024649 + 0.954063 0.338080 + 0.407596 0.076385 + 0.163340 0.029732 + 0.036854 0.002330 + + GTH Potential information for GTH-PBE-q9 + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 3.125000 + Electronic configuration (s p d ...): 3 6 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.400000 -3.363552 -1.086530 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.305318 17.850623 -5.622649 + -5.622649 7.258808 + 1 0.316484 7.333780 -2.460945 + -2.460945 2.911829 + + 5. Atomic kind: F Number of atoms: 10 + + Orbital Basis Set DZVP-MOLOPT-SR-GTH + + Number of orbital shell sets: 1 + Number of orbital shells: 5 + Number of primitive Cartesian functions: 5 + Number of Cartesian basis functions: 14 + Number of spherical basis functions: 13 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 13.701521 0.466640 + 5.098269 0.275181 + 1.837941 -0.385817 + 0.631759 -0.323188 + 0.202027 -0.041057 + + 1 2 3s 13.701521 0.812914 + 5.098269 0.409868 + 1.837941 -0.484144 + 0.631759 -0.510807 + 0.202027 0.323394 + + 1 3 3px 13.701521 -2.132362 + 5.098269 -1.951997 + 1.837941 -1.094976 + 0.631759 -0.344511 + 0.202027 -0.046836 + 1 3 3py 13.701521 -2.132362 + 5.098269 -1.951997 + 1.837941 -1.094976 + 0.631759 -0.344511 + 0.202027 -0.046836 + 1 3 3pz 13.701521 -2.132362 + 5.098269 -1.951997 + 1.837941 -1.094976 + 0.631759 -0.344511 + 0.202027 -0.046836 + + 1 4 4px 13.701521 -2.306567 + 5.098269 -1.843421 + 1.837941 -1.245905 + 0.631759 -0.318382 + 0.202027 0.198065 + 1 4 4py 13.701521 -2.306567 + 5.098269 -1.843421 + 1.837941 -1.245905 + 0.631759 -0.318382 + 0.202027 0.198065 + 1 4 4pz 13.701521 -2.306567 + 5.098269 -1.843421 + 1.837941 -1.245905 + 0.631759 -0.318382 + 0.202027 0.198065 + + 1 5 4dx2 13.701521 1.831894 + 5.098269 1.226066 + 1.837941 1.533195 + 0.631759 0.583867 + 0.202027 -0.008805 + 1 5 4dxy 13.701521 3.172934 + 5.098269 2.123609 + 1.837941 2.655572 + 0.631759 1.011287 + 0.202027 -0.015251 + 1 5 4dxz 13.701521 3.172934 + 5.098269 2.123609 + 1.837941 2.655572 + 0.631759 1.011287 + 0.202027 -0.015251 + 1 5 4dy2 13.701521 1.831894 + 5.098269 1.226066 + 1.837941 1.533195 + 0.631759 0.583867 + 0.202027 -0.008805 + 1 5 4dyz 13.701521 3.172934 + 5.098269 2.123609 + 1.837941 2.655572 + 0.631759 1.011287 + 0.202027 -0.015251 + 1 5 4dz2 13.701521 1.831894 + 5.098269 1.226066 + 1.837941 1.533195 + 0.631759 0.583867 + 0.202027 -0.008805 + + GTH Potential information for GTH-PBE-q7 + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 10.823746 + Electronic configuration (s p d ...): 2 5 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.214930 -21.573028 3.199776 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.194684 23.743540 + 1 0.186156 + + + MOLECULE KIND INFORMATION + + + All atoms are their own molecule, skipping detailed information + + + TOTAL NUMBERS AND MAXIMUM NUMBERS + + Total number of - Atomic kinds: 5 + - Atoms: 911 + - Shell sets: 911 + - Shells: 3881 + - Primitive Cartesian functions: 4565 + - Cartesian basis functions: 10658 + - Spherical basis functions: 9765 + + Maximum angular momentum of- Orbital basis functions: 2 + - Local part of the GTH pseudopotential: 2 + - Non-local part of the GTH pseudopotential: 4 + + + MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom + + Atom Kind Element X Y Z Z(eff) Mass + + 1 1 Pt 78 1.405730 0.811598 15.000000 10.00 195.0840 + 2 1 Pt 78 4.217180 0.811598 15.000000 10.00 195.0840 + 3 1 Pt 78 7.028640 0.811598 15.000000 10.00 195.0840 + 4 1 Pt 78 9.840100 0.811598 15.000000 10.00 195.0840 + 5 1 Pt 78 12.651600 0.811598 15.000000 10.00 195.0840 + 6 1 Pt 78 15.463000 0.811598 15.000000 10.00 195.0840 + 7 1 Pt 78 0.000000 3.246390 15.000000 10.00 195.0840 + 8 1 Pt 78 2.811460 3.246390 15.000000 10.00 195.0840 + 9 1 Pt 78 5.622910 3.246390 15.000000 10.00 195.0840 + 10 1 Pt 78 8.434370 3.246390 15.000000 10.00 195.0840 + 11 1 Pt 78 11.245800 3.246390 15.000000 10.00 195.0840 + 12 1 Pt 78 14.057300 3.246390 15.000000 10.00 195.0840 + 13 1 Pt 78 1.405730 5.681180 15.000000 10.00 195.0840 + 14 1 Pt 78 4.217180 5.681180 15.000000 10.00 195.0840 + 15 1 Pt 78 7.028640 5.681180 15.000000 10.00 195.0840 + 16 1 Pt 78 9.840100 5.681180 15.000000 10.00 195.0840 + 17 1 Pt 78 12.651600 5.681180 15.000000 10.00 195.0840 + 18 1 Pt 78 15.463000 5.681180 15.000000 10.00 195.0840 + 19 1 Pt 78 0.000000 8.115980 15.000000 10.00 195.0840 + 20 1 Pt 78 2.811460 8.115980 15.000000 10.00 195.0840 + 21 1 Pt 78 5.622910 8.115980 15.000000 10.00 195.0840 + 22 1 Pt 78 8.434370 8.115980 15.000000 10.00 195.0840 + 23 1 Pt 78 11.245800 8.115980 15.000000 10.00 195.0840 + 24 1 Pt 78 14.057300 8.115980 15.000000 10.00 195.0840 + 25 1 Pt 78 1.405730 10.550800 15.000000 10.00 195.0840 + 26 1 Pt 78 4.217180 10.550800 15.000000 10.00 195.0840 + 27 1 Pt 78 7.028640 10.550800 15.000000 10.00 195.0840 + 28 1 Pt 78 9.840100 10.550800 15.000000 10.00 195.0840 + 29 1 Pt 78 12.651600 10.550800 15.000000 10.00 195.0840 + 30 1 Pt 78 15.463000 10.550800 15.000000 10.00 195.0840 + 31 1 Pt 78 0.000000 12.985600 15.000000 10.00 195.0840 + 32 1 Pt 78 2.811460 12.985600 15.000000 10.00 195.0840 + 33 1 Pt 78 5.622910 12.985600 15.000000 10.00 195.0840 + 34 1 Pt 78 8.434370 12.985600 15.000000 10.00 195.0840 + 35 1 Pt 78 11.245800 12.985600 15.000000 10.00 195.0840 + 36 1 Pt 78 14.057300 12.985600 15.000000 10.00 195.0840 + 37 1 Pt 78 0.000000 1.623190 17.295500 10.00 195.0840 + 38 1 Pt 78 2.811460 1.623190 17.295500 10.00 195.0840 + 39 1 Pt 78 5.622910 1.623190 17.295500 10.00 195.0840 + 40 1 Pt 78 8.434370 1.623190 17.295500 10.00 195.0840 + 41 1 Pt 78 11.245800 1.623190 17.295500 10.00 195.0840 + 42 1 Pt 78 14.057300 1.623190 17.295500 10.00 195.0840 + 43 1 Pt 78 1.405730 4.057990 17.295500 10.00 195.0840 + 44 1 Pt 78 4.217180 4.057990 17.295500 10.00 195.0840 + 45 1 Pt 78 7.028640 4.057990 17.295500 10.00 195.0840 + 46 1 Pt 78 9.840100 4.057990 17.295500 10.00 195.0840 + 47 1 Pt 78 12.651600 4.057990 17.295500 10.00 195.0840 + 48 1 Pt 78 15.463000 4.057990 17.295500 10.00 195.0840 + 49 1 Pt 78 0.000000 6.492780 17.295500 10.00 195.0840 + 50 1 Pt 78 2.811460 6.492780 17.295500 10.00 195.0840 + 51 1 Pt 78 5.622910 6.492780 17.295500 10.00 195.0840 + 52 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807 3 H 1 6.990520 12.520800 29.733600 1.00 1.0079 + 808 2 O 8 4.334340 2.022750 53.263600 6.00 15.9994 + 809 3 H 1 4.242770 2.941860 53.012400 1.00 1.0079 + 810 3 H 1 5.211070 1.963910 53.643200 1.00 1.0079 + 811 2 O 8 11.924500 9.479360 37.855100 6.00 15.9994 + 812 3 H 1 11.737600 9.246150 38.764400 1.00 1.0079 + 813 3 H 1 11.185100 10.026800 37.590900 1.00 1.0079 + 814 2 O 8 15.709200 1.963060 52.082900 6.00 15.9994 + 815 3 H 1 15.331300 2.821730 51.893000 1.00 1.0079 + 816 3 H 1 16.531000 2.156970 52.533900 1.00 1.0079 + 817 2 O 8 0.057491 9.763630 37.417100 6.00 15.9994 + 818 3 H 1 0.920739 9.451340 37.688300 1.00 1.0079 + 819 3 H 1 -0.188739 10.400800 38.087700 1.00 1.0079 + 820 2 O 8 -0.499703 9.961240 44.196600 6.00 15.9994 + 821 3 H 1 0.000439 9.200980 44.493400 1.00 1.0079 + 822 3 H 1 -1.325480 9.907990 44.677700 1.00 1.0079 + 823 2 O 8 15.475400 3.892200 49.285500 6.00 15.9994 + 824 3 H 1 16.306100 3.466450 49.497200 1.00 1.0079 + 825 3 H 1 15.382800 3.780700 48.339300 1.00 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48.130000 6.00 15.9994 + 845 3 H 1 4.490420 18.924800 47.842800 1.00 1.0079 + 846 3 H 1 2.988020 18.859300 47.668500 1.00 1.0079 + 847 2 O 8 15.927300 2.370160 36.836800 6.00 15.9994 + 848 3 H 1 16.661700 2.612840 37.400700 1.00 1.0079 + 849 3 H 1 16.191800 1.538990 36.442600 1.00 1.0079 + 850 2 O 8 17.855700 20.617400 38.372800 6.00 15.9994 + 851 3 H 1 18.166300 20.956500 39.212200 1.00 1.0079 + 852 3 H 1 17.678000 19.691600 38.538800 1.00 1.0079 + 853 2 O 8 10.739800 0.632455 45.959600 6.00 15.9994 + 854 3 H 1 10.565900 1.240170 46.678400 1.00 1.0079 + 855 3 H 1 11.694000 0.562179 45.930300 1.00 1.0079 + 856 2 O 8 3.601640 14.225500 35.098700 6.00 15.9994 + 857 3 H 1 2.958820 14.499000 35.753000 1.00 1.0079 + 858 3 H 1 4.362220 13.949500 35.610200 1.00 1.0079 + 859 2 O 8 11.463000 3.738320 50.865300 6.00 15.9994 + 860 3 H 1 11.294200 4.044230 51.756400 1.00 1.0079 + 861 3 H 1 11.578600 4.539480 50.354400 1.00 1.0079 + 862 2 O 8 -0.579863 11.855700 30.028800 6.00 15.9994 + 863 3 H 1 -0.981231 11.511800 30.826900 1.00 1.0079 + 864 3 H 1 -1.319290 12.050400 29.453000 1.00 1.0079 + 865 2 O 8 0.155135 4.735220 52.907500 6.00 15.9994 + 866 3 H 1 -0.771545 4.499530 52.951600 1.00 1.0079 + 867 3 H 1 0.157536 5.691120 52.857900 1.00 1.0079 + 868 2 O 8 8.337640 9.583790 53.138900 6.00 15.9994 + 869 3 H 1 8.619170 8.718880 53.437000 1.00 1.0079 + 870 3 H 1 7.389900 9.503750 53.031100 1.00 1.0079 + 871 2 O 8 18.257200 2.188700 53.037500 6.00 15.9994 + 872 3 H 1 17.993300 3.094110 53.201300 1.00 1.0079 + 873 3 H 1 19.193300 2.171840 53.236500 1.00 1.0079 + 874 2 O 8 8.285150 1.363170 36.990700 6.00 15.9994 + 875 3 H 1 8.776380 2.164020 37.173900 1.00 1.0079 + 876 3 H 1 8.938990 0.665412 37.033800 1.00 1.0079 + 877 2 O 8 1.177010 4.175910 35.241000 6.00 15.9994 + 878 3 H 1 0.770607 3.465430 35.737300 1.00 1.0079 + 879 3 H 1 0.901715 4.025080 34.336800 1.00 1.0079 + 880 2 O 8 5.239570 13.872000 42.148600 6.00 15.9994 + 881 3 H 1 5.188900 14.669900 41.622200 1.00 1.0079 + 882 3 H 1 4.430020 13.401500 41.949700 1.00 1.0079 + 883 2 O 8 14.999500 1.668540 33.174000 6.00 15.9994 + 884 3 H 1 14.101700 1.754710 33.494500 1.00 1.0079 + 885 3 H 1 15.472200 1.250180 33.893600 1.00 1.0079 + 886 2 O 8 9.393600 1.150470 31.937500 6.00 15.9994 + 887 3 H 1 9.476660 0.710825 31.091300 1.00 1.0079 + 888 3 H 1 8.542930 1.587570 31.898300 1.00 1.0079 + 889 2 O 8 -5.516490 15.835900 41.766700 6.00 15.9994 + 890 3 H 1 -5.060460 16.523100 42.252400 1.00 1.0079 + 891 3 H 1 -5.147740 15.880500 40.884500 1.00 1.0079 + 892 4 K 19 3.570110 2.533640 35.621900 9.00 39.0983 + 893 4 K 19 10.177800 11.261800 52.429300 9.00 39.0983 + 894 4 K 19 18.071600 7.681400 50.460300 9.00 39.0983 + 895 4 K 19 5.652300 10.291700 30.762600 9.00 39.0983 + 896 4 K 19 5.618500 14.370700 44.657200 9.00 39.0983 + 897 4 K 19 9.362230 15.312300 43.530200 9.00 39.0983 + 898 4 K 19 11.673800 8.051620 35.415700 9.00 39.0983 + 899 4 K 19 13.246900 5.825040 38.627100 9.00 39.0983 + 900 4 K 19 2.460710 2.862090 43.921900 9.00 39.0983 + 901 4 K 19 8.488470 5.927800 36.319800 9.00 39.0983 + 902 5 F 9 2.095870 3.076620 46.635700 7.00 18.9984 + 903 5 F 9 1.952960 0.857713 37.054200 7.00 18.9984 + 904 5 F 9 19.709500 7.525290 40.698400 7.00 18.9984 + 905 5 F 9 13.459100 7.263210 52.423800 7.00 18.9984 + 906 5 F 9 7.293250 16.363600 44.746100 7.00 18.9984 + 907 5 F 9 10.949000 6.333230 37.457200 7.00 18.9984 + 908 5 F 9 10.219600 8.807460 43.895400 7.00 18.9984 + 909 5 F 9 9.941140 8.569410 30.572600 7.00 18.9984 + 910 5 F 9 5.629510 -0.953684 36.624900 7.00 18.9984 + 911 5 F 9 4.714210 4.651640 31.297900 7.00 18.9984 + + + + + SCF PARAMETERS Density guess: RESTART + -------------------------------------------------------- + max_scf: 500 + max_scf_history: 0 + max_diis: 4 + -------------------------------------------------------- + eps_scf: 1.00E-06 + eps_scf_history: 0.00E+00 + eps_diis: 1.00E-01 + eps_eigval: 1.00E-05 + -------------------------------------------------------- + level_shift [a.u.]: 0.00 + added MOs 500 0 + -------------------------------------------------------- + Mixing method: BROYDEN_MIXING + charge density mixing in g-space + -------------------------------------------------------- + Smear method: FERMI_DIRAC + Electronic temperature [K]: 300.0 + Electronic temperature [a.u.]: 9.50E-04 + Accuracy threshold: 1.00E-10 + -------------------------------------------------------- + No outer SCF + + PW_GRID| Information for grid number 1 + PW_GRID| Grid distributed over 64 processors + PW_GRID| Real space group dimensions 64 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 400.0 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -144 143 Points: 288 + PW_GRID| Bounds 2 -128 127 Points: 256 + PW_GRID| Bounds 3 -360 359 Points: 720 + PW_GRID| Volume element (a.u.^3) 0.1299E-02 Volume (a.u.^3) 68977.4970 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 829440.0 829440 829440 + PW_GRID| G-Rays 2880.0 2880 2880 + PW_GRID| Real Space Points 829440.0 921600 737280 + + PW_GRID| Information for grid number 2 + PW_GRID| Number of the reference grid 1 + PW_GRID| Grid distributed over 64 processors + PW_GRID| Real space group dimensions 64 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 133.3 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -90 89 Points: 180 + PW_GRID| Bounds 2 -72 71 Points: 144 + PW_GRID| Bounds 3 -216 215 Points: 432 + PW_GRID| Volume element (a.u.^3) 0.6160E-02 Volume (a.u.^3) 68977.4970 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 174960.0 232020 165600 + PW_GRID| G-Rays 972.0 1289 920 + PW_GRID| Real Space Points 174960.0 186624 124416 + + PW_GRID| Information for grid number 3 + PW_GRID| Number of the reference grid 1 + PW_GRID| Grid distributed over 64 processors + PW_GRID| Real space group dimensions 64 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 44.4 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -48 47 Points: 96 + PW_GRID| Bounds 2 -45 44 Points: 90 + PW_GRID| Bounds 3 -120 119 Points: 240 + PW_GRID| Volume element (a.u.^3) 0.3326E-01 Volume (a.u.^3) 68977.4970 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 32400.0 32736 32064 + PW_GRID| G-Rays 337.5 341 334 + PW_GRID| Real Space Points 32400.0 43200 21600 + + PW_GRID| Information for grid number 4 + PW_GRID| Number of the reference grid 1 + PW_GRID| Grid distributed over 64 processors + PW_GRID| Real space group dimensions 8 8 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 14.8 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -30 29 Points: 60 + PW_GRID| Bounds 2 -24 23 Points: 48 + PW_GRID| Bounds 3 -67 67 Points: 135 + PW_GRID| Volume element (a.u.^3) 0.1774 Volume (a.u.^3) 68977.4970 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 6075.0 6840 5400 + PW_GRID| G-Rays 101.2 114 90 + PW_GRID| Real Space Points 6075.0 6480 5670 + + PW_GRID| Information for grid number 5 + PW_GRID| Number of the reference grid 1 + PW_GRID| Grid distributed over 64 processors + PW_GRID| Real space group dimensions 8 8 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 4.9 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -16 15 Points: 32 + PW_GRID| Bounds 2 -13 13 Points: 27 + PW_GRID| Bounds 3 -40 39 Points: 80 + PW_GRID| Volume element (a.u.^3) 0.9979 Volume (a.u.^3) 68977.4970 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 1080.0 1248 896 + PW_GRID| G-Rays 33.8 39 28 + PW_GRID| Real Space Points 1080.0 1280 960 + + POISSON| Solver PERIODIC + POISSON| Periodicity XYZ + + RS_GRID| Information for grid number 1 + RS_GRID| Bounds 1 -144 143 Points: 288 + RS_GRID| Bounds 2 -128 127 Points: 256 + RS_GRID| Bounds 3 -360 359 Points: 720 + RS_GRID| Real space distribution over 4 groups + RS_GRID| Real space distribution along direction 1 + RS_GRID| Border size 48 + RS_GRID| Real space distribution over 16 groups + RS_GRID| Real space distribution along direction 3 + RS_GRID| Border size 48 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 168.0 168 168 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 141.0 141 141 + + RS_GRID| Information for grid number 2 + RS_GRID| Bounds 1 -90 89 Points: 180 + RS_GRID| Bounds 2 -72 71 Points: 144 + RS_GRID| Bounds 3 -216 215 Points: 432 + RS_GRID| Real space distribution over 4 groups + RS_GRID| Real space distribution along direction 1 + RS_GRID| Border size 30 + RS_GRID| Real space distribution over 16 groups + RS_GRID| Real space distribution along direction 3 + RS_GRID| Border size 30 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 105.0 105 105 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 87.0 87 87 + + RS_GRID| Information for grid number 3 + RS_GRID| Bounds 1 -48 47 Points: 96 + RS_GRID| Bounds 2 -45 44 Points: 90 + RS_GRID| Bounds 3 -120 119 Points: 240 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 4 + RS_GRID| Bounds 1 -30 29 Points: 60 + RS_GRID| Bounds 2 -24 23 Points: 48 + RS_GRID| Bounds 3 -67 67 Points: 135 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 5 + RS_GRID| Bounds 1 -16 15 Points: 32 + RS_GRID| Bounds 2 -13 13 Points: 27 + RS_GRID| Bounds 3 -40 39 Points: 80 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + Number of electrons: 4120 + Number of occupied orbitals: 2060 + Number of molecular orbitals: 2560 + + Number of orbital functions: 9765 + Number of independent orbital functions: 9765 + + Extrapolation method: initial_guess + + + SCF WAVEFUNCTION OPTIMIZATION + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 NoMix/Diag. 0.30E+00 7.3 0.00035743 -10076.9688363572 -1.01E+04 + 2 Broy./Diag. 0.30E+00 8.8 0.00010566 -10077.0010689068 -3.22E-02 + 3 Broy./Diag. 0.30E+00 8.8 0.00011997 -10077.0020276751 -9.59E-04 + 4 Broy./Diag. 0.30E+00 8.8 0.00012253 -10077.0020856765 -5.80E-05 + 5 Broy./Diag. 0.30E+00 8.8 0.00010528 -10077.0024521758 -3.66E-04 + 6 Broy./Diag. 0.30E+00 8.8 0.00004801 -10077.0028215469 -3.69E-04 + 7 Broy./Diag. 0.30E+00 8.9 0.00001443 -10077.0033681614 -5.47E-04 + 8 Broy./Diag. 0.30E+00 9.0 0.00001000 -10077.0034907548 -1.23E-04 + 9 Broy./Diag. 0.30E+00 9.0 0.00000712 -10077.0033922396 9.85E-05 + 10 Broy./Diag. 0.30E+00 9.0 0.00000585 -10077.0034561013 -6.39E-05 + 11 Broy./Diag. 0.30E+00 9.0 0.00000244 -10077.0034478540 8.25E-06 + 12 Broy./Diag. 0.30E+00 9.0 0.00000170 -10077.0034026736 4.52E-05 + 13 Broy./Diag. 0.30E+00 9.0 0.00000283 -10077.0034237279 -2.11E-05 + 14 Broy./Diag. 0.30E+00 9.0 0.00000315 -10077.0034251392 -1.41E-06 + 15 Broy./Diag. 0.30E+00 9.0 0.00000215 -10077.0034080476 1.71E-05 + 16 Broy./Diag. 0.30E+00 9.0 0.00000129 -10077.0034086166 -5.69E-07 + 17 Broy./Diag. 0.30E+00 9.0 0.00000076 -10077.0034058953 2.72E-06 + + *** SCF run converged in 17 steps *** + + + Electronic density on regular grids: -4119.9999999999 0.0000000001 + Core density on regular grids: 4119.9999999995 -0.0000000005 + Total charge density on r-space grids: -0.0000000005 + Total charge density g-space grids: -0.0000000005 + + Overlap energy of the core charge distribution: 0.00003930241940 + Self energy of the core charge distribution: -21084.11171053912039 + Core Hamiltonian energy: 6447.29803449784777 + Hartree energy: 6588.42833609057561 + Exchange-correlation energy: -2022.41806754775143 + Dispersion energy: -6.16544719217100 + Electronic entropic energy: -0.03459046680373 + Fermi energy: 0.10699547840478 + + Total energy: -10077.00340589528605 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population Net charge + 1 Pt 1 10.045203 -0.045203 + 2 Pt 1 10.028318 -0.028318 + 3 Pt 1 10.076635 -0.076635 + 4 Pt 1 10.052843 -0.052843 + 5 Pt 1 10.070666 -0.070666 + 6 Pt 1 10.041239 -0.041239 + 7 Pt 1 10.036489 -0.036489 + 8 Pt 1 10.033724 -0.033724 + 9 Pt 1 10.055194 -0.055194 + 10 Pt 1 10.060009 -0.060009 + 11 Pt 1 10.095789 -0.095789 + 12 Pt 1 10.072951 -0.072951 + 13 Pt 1 10.040501 -0.040501 + 14 Pt 1 10.034219 -0.034219 + 15 Pt 1 10.046584 -0.046584 + 16 Pt 1 10.039138 -0.039138 + 17 Pt 1 10.047907 -0.047907 + 18 Pt 1 10.022889 -0.022889 + 19 Pt 1 10.066797 -0.066797 + 20 Pt 1 10.093219 -0.093219 + 21 Pt 1 10.070389 -0.070389 + 22 Pt 1 10.048604 -0.048604 + 23 Pt 1 10.075206 -0.075206 + 24 Pt 1 10.048281 -0.048281 + 25 Pt 1 10.069673 -0.069673 + 26 Pt 1 10.050650 -0.050650 + 27 Pt 1 10.008974 -0.008974 + 28 Pt 1 10.047112 -0.047112 + 29 Pt 1 10.018680 -0.018680 + 30 Pt 1 10.020989 -0.020989 + 31 Pt 1 10.019297 -0.019297 + 32 Pt 1 10.028359 -0.028359 + 33 Pt 1 10.032339 -0.032339 + 34 Pt 1 10.036886 -0.036886 + 35 Pt 1 10.024202 -0.024202 + 36 Pt 1 10.025824 -0.025824 + 37 Pt 1 9.975970 0.024030 + 38 Pt 1 9.976719 0.023281 + 39 Pt 1 9.977260 0.022740 + 40 Pt 1 9.977793 0.022207 + 41 Pt 1 9.974843 0.025157 + 42 Pt 1 9.975697 0.024303 + 43 Pt 1 9.976449 0.023551 + 44 Pt 1 9.975472 0.024528 + 45 Pt 1 9.975256 0.024744 + 46 Pt 1 9.974638 0.025362 + 47 Pt 1 9.975263 0.024737 + 48 Pt 1 9.976133 0.023867 + 49 Pt 1 9.976729 0.023271 + 50 Pt 1 9.977967 0.022033 + 51 Pt 1 9.976319 0.023681 + 52 Pt 1 9.976256 0.023744 + 53 Pt 1 9.973555 0.026445 + 54 Pt 1 9.975266 0.024734 + 55 Pt 1 9.975918 0.024082 + 56 Pt 1 9.974650 0.025350 + 57 Pt 1 9.977652 0.022348 + 58 Pt 1 9.976617 0.023383 + 59 Pt 1 9.977616 0.022384 + 60 Pt 1 9.977143 0.022857 + 61 Pt 1 9.976760 0.023240 + 62 Pt 1 9.976015 0.023985 + 63 Pt 1 9.977112 0.022888 + 64 Pt 1 9.977957 0.022043 + 65 Pt 1 9.978023 0.021977 + 66 Pt 1 9.976618 0.023382 + 67 Pt 1 9.976969 0.023031 + 68 Pt 1 9.974383 0.025617 + 69 Pt 1 9.975960 0.024040 + 70 Pt 1 9.978060 0.021940 + 71 Pt 1 9.977909 0.022091 + 72 Pt 1 9.976183 0.023817 + 73 Pt 1 9.979940 0.020060 + 74 Pt 1 9.979626 0.020374 + 75 Pt 1 9.980180 0.019820 + 76 Pt 1 9.980206 0.019794 + 77 Pt 1 9.979621 0.020379 + 78 Pt 1 9.979660 0.020340 + 79 Pt 1 9.979453 0.020547 + 80 Pt 1 9.979121 0.020879 + 81 Pt 1 9.979862 0.020138 + 82 Pt 1 9.979170 0.020830 + 83 Pt 1 9.979475 0.020525 + 84 Pt 1 9.979474 0.020526 + 85 Pt 1 9.979340 0.020660 + 86 Pt 1 9.979659 0.020341 + 87 Pt 1 9.979250 0.020750 + 88 Pt 1 9.979804 0.020196 + 89 Pt 1 9.979533 0.020467 + 90 Pt 1 9.979475 0.020525 + 91 Pt 1 9.979861 0.020139 + 92 Pt 1 9.979747 0.020253 + 93 Pt 1 9.980046 0.019954 + 94 Pt 1 9.979760 0.020240 + 95 Pt 1 9.980156 0.019844 + 96 Pt 1 9.979934 0.020066 + 97 Pt 1 9.979658 0.020342 + 98 Pt 1 9.979613 0.020387 + 99 Pt 1 9.980179 0.019821 + 100 Pt 1 9.979529 0.020471 + 101 Pt 1 9.979784 0.020216 + 102 Pt 1 9.979434 0.020566 + 103 Pt 1 9.979751 0.020249 + 104 Pt 1 9.979611 0.020389 + 105 Pt 1 9.980323 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6.000 7.079 -1.079 + 788 H 3 1.000 0.438 0.562 + 789 H 3 1.000 0.430 0.570 + 790 O 2 6.000 7.084 -1.084 + 791 H 3 1.000 0.434 0.566 + 792 H 3 1.000 0.425 0.575 + 793 O 2 6.000 7.063 -1.063 + 794 H 3 1.000 0.435 0.565 + 795 H 3 1.000 0.424 0.576 + 796 O 2 6.000 7.074 -1.074 + 797 H 3 1.000 0.429 0.571 + 798 H 3 1.000 0.431 0.569 + 799 O 2 6.000 7.088 -1.088 + 800 H 3 1.000 0.442 0.558 + 801 H 3 1.000 0.424 0.576 + 802 O 2 6.000 7.050 -1.050 + 803 H 3 1.000 0.429 0.571 + 804 H 3 1.000 0.433 0.567 + 805 O 2 6.000 6.519 -0.519 + 806 H 3 1.000 0.414 0.586 + 807 H 3 1.000 0.413 0.587 + 808 O 2 6.000 7.035 -1.035 + 809 H 3 1.000 0.421 0.579 + 810 H 3 1.000 0.423 0.577 + 811 O 2 6.000 6.568 -0.568 + 812 H 3 1.000 0.422 0.578 + 813 H 3 1.000 0.426 0.574 + 814 O 2 6.000 7.111 -1.111 + 815 H 3 1.000 0.429 0.571 + 816 H 3 1.000 0.424 0.576 + 817 O 2 6.000 7.110 -1.110 + 818 H 3 1.000 0.427 0.573 + 819 H 3 1.000 0.426 0.574 + 820 O 2 6.000 7.151 -1.151 + 821 H 3 1.000 0.430 0.570 + 822 H 3 1.000 0.432 0.568 + 823 O 2 6.000 7.086 -1.086 + 824 H 3 1.000 0.427 0.573 + 825 H 3 1.000 0.427 0.573 + 826 O 2 6.000 6.692 -0.692 + 827 H 3 1.000 0.424 0.576 + 828 H 3 1.000 0.398 0.602 + 829 O 2 6.000 6.847 -0.847 + 830 H 3 1.000 0.422 0.578 + 831 H 3 1.000 0.419 0.581 + 832 O 2 6.000 7.068 -1.068 + 833 H 3 1.000 0.426 0.574 + 834 H 3 1.000 0.433 0.567 + 835 O 2 6.000 7.015 -1.015 + 836 H 3 1.000 0.425 0.575 + 837 H 3 1.000 0.426 0.574 + 838 O 2 6.000 6.992 -0.992 + 839 H 3 1.000 0.429 0.571 + 840 H 3 1.000 0.424 0.576 + 841 O 2 6.000 7.109 -1.109 + 842 H 3 1.000 0.435 0.565 + 843 H 3 1.000 0.427 0.573 + 844 O 2 6.000 7.044 -1.044 + 845 H 3 1.000 0.431 0.569 + 846 H 3 1.000 0.421 0.579 + 847 O 2 6.000 7.022 -1.022 + 848 H 3 1.000 0.429 0.571 + 849 H 3 1.000 0.427 0.573 + 850 O 2 6.000 7.006 -1.006 + 851 H 3 1.000 0.435 0.565 + 852 H 3 1.000 0.432 0.568 + 853 O 2 6.000 6.611 -0.611 + 854 H 3 1.000 0.423 0.577 + 855 H 3 1.000 0.431 0.569 + 856 O 2 6.000 6.700 -0.700 + 857 H 3 1.000 0.412 0.588 + 858 H 3 1.000 0.416 0.584 + 859 O 2 6.000 7.143 -1.143 + 860 H 3 1.000 0.428 0.572 + 861 H 3 1.000 0.434 0.566 + 862 O 2 6.000 7.053 -1.053 + 863 H 3 1.000 0.427 0.573 + 864 H 3 1.000 0.430 0.570 + 865 O 2 6.000 6.914 -0.914 + 866 H 3 1.000 0.431 0.569 + 867 H 3 1.000 0.412 0.588 + 868 O 2 6.000 6.494 -0.494 + 869 H 3 1.000 0.426 0.574 + 870 H 3 1.000 0.426 0.574 + 871 O 2 6.000 7.040 -1.040 + 872 H 3 1.000 0.427 0.573 + 873 H 3 1.000 0.423 0.577 + 874 O 2 6.000 7.044 -1.044 + 875 H 3 1.000 0.424 0.576 + 876 H 3 1.000 0.430 0.570 + 877 O 2 6.000 6.669 -0.669 + 878 H 3 1.000 0.426 0.574 + 879 H 3 1.000 0.417 0.583 + 880 O 2 6.000 6.509 -0.509 + 881 H 3 1.000 0.423 0.577 + 882 H 3 1.000 0.423 0.577 + 883 O 2 6.000 7.136 -1.136 + 884 H 3 1.000 0.437 0.563 + 885 H 3 1.000 0.430 0.570 + 886 O 2 6.000 7.133 -1.133 + 887 H 3 1.000 0.433 0.567 + 888 H 3 1.000 0.437 0.563 + 889 O 2 6.000 6.583 -0.583 + 890 H 3 1.000 0.418 0.582 + 891 H 3 1.000 0.429 0.571 + 892 K 4 9.000 13.005 -4.005 + 893 K 4 9.000 12.709 -3.709 + 894 K 4 9.000 13.620 -4.620 + 895 K 4 9.000 12.901 -3.901 + 896 K 4 9.000 12.303 -3.303 + 897 K 4 9.000 12.682 -3.682 + 898 K 4 9.000 11.662 -2.662 + 899 K 4 9.000 11.950 -2.950 + 900 K 4 9.000 12.359 -3.359 + 901 K 4 9.000 12.135 -3.135 + 902 F 5 7.000 7.535 -0.535 + 903 F 5 7.000 7.565 -0.565 + 904 F 5 7.000 8.013 -1.013 + 905 F 5 7.000 7.992 -0.992 + 906 F 5 7.000 7.190 -0.190 + 907 F 5 7.000 6.991 0.009 + 908 F 5 7.000 8.055 -1.055 + 909 F 5 7.000 7.965 -0.965 + 910 F 5 7.000 7.944 -0.944 + 911 F 5 7.000 8.013 -1.013 + + Total Charge -0.000 + !-----------------------------------------------------------------------------! + + LOCALIZE| The spread relative to a set of orbitals is computed + LOCALIZE| Orbitals to be localized: All orbitals + LOCALIZE| If fractional occupation, fully occupied MOs are those + within occupation tolerance of 0.00000001 + LOCALIZE| Spread defined by the Berry phase operator + LOCALIZE| Optimal unitary transformation generated by Jacobi algorithm + + Restart file not available filename= + + LOCALIZATION| The orbitals to be localized are read from localization restart file. + + LOCALIZATION| Spin 1 The first 1951 occupied orbitals are localized, + with energies from -0.965537 to 0.087640 [a.u.]. + + LOCALIZATION| Computing localization properties for OCCUPIED ORBITALS. Spin: 1 + Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2) + Initial Spread (Berry) : 743668.2936926698 222621.9405844668 + Localization by iterative distributed Jacobi rotation + Iteration Functional Tolerance Time + 100 15601.8532985211 0.1631E+02 2.635 + 200 15578.9542919833 0.7844E+01 2.633 + 300 15575.7682776434 0.3695E+01 2.627 + 400 15575.3464796100 0.1620E+01 2.644 + 500 15573.4757346095 0.2703E+01 2.647 + 600 15572.5774087930 0.6747E+01 2.628 + 700 15572.1896648075 0.5923E+01 2.626 + 800 15572.0080214534 0.9170E+00 2.620 + 900 15571.8689488333 0.1118E+01 2.669 + 1000 15571.8121096306 0.2441E+01 2.632 + 1100 15570.7144292694 0.1208E+02 2.619 + 1200 15570.3566040235 0.1041E+01 2.620 + 1300 15570.3362614862 0.2967E+00 2.632 + 1400 15570.3333271726 0.1373E+00 2.619 + 1500 15570.3329563568 0.3438E-01 2.618 + 1600 15570.3329244216 0.1028E-01 2.620 + Localization for spin 1 converged in 1604 iterations + Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2) + Total Spread (Berry) : 17150.2696010181 15570.3329240952 + + LOCALIZATION| Write restart file for the localized MOS : cp2k-LOC_HOMO-1_0.wfn + + + ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -10077.003424591135627 + + + ATOMIC FORCES in [a.u.] + + # Atom Kind Element X Y Z + 1 1 Pt 0.00007278 0.00113999 -0.00602024 + 2 1 Pt -0.00026287 0.00074666 -0.00610446 + 3 1 Pt -0.00016743 0.00048649 -0.00571829 + 4 1 Pt 0.00019982 0.00119492 -0.00640997 + 5 1 Pt -0.00034815 0.00126788 -0.00595607 + 6 1 Pt -0.00015199 0.00107922 -0.00656072 + 7 1 Pt -0.00005089 0.00109899 -0.00608951 + 8 1 Pt 0.00014785 0.00106393 -0.00546439 + 9 1 Pt 0.00003463 0.00133182 -0.00540139 + 10 1 Pt 0.00038222 0.00123548 -0.00610304 + 11 1 Pt 0.00029689 0.00083844 -0.00471654 + 12 1 Pt -0.00007787 0.00036599 -0.00556823 + 13 1 Pt -0.00010513 0.00072432 -0.00646560 + 14 1 Pt 0.00009167 0.00082430 -0.00645172 + 15 1 Pt -0.00020624 0.00084531 -0.00658365 + 16 1 Pt 0.00028533 0.00052169 -0.00489103 + 17 1 Pt -0.00092200 0.00094646 -0.00694811 + 18 1 Pt 0.00032473 0.00090865 -0.00650569 + 19 1 Pt 0.00006246 0.00107705 -0.00693432 + 20 1 Pt 0.00009386 0.00130058 -0.00684922 + 21 1 Pt -0.00004556 0.00083376 -0.00602580 + 22 1 Pt 0.00003155 0.00111305 -0.00589493 + 23 1 Pt 0.00010678 0.00086408 -0.00574908 + 24 1 Pt -0.00019012 0.00104258 -0.00628358 + 25 1 Pt -0.00025805 0.00041356 -0.00555960 + 26 1 Pt -0.00021753 0.00071239 -0.00645743 + 27 1 Pt 0.00020996 0.00078381 -0.00672024 + 28 1 Pt -0.00003085 0.00058661 -0.00553332 + 29 1 Pt -0.00003296 0.00067297 -0.00624789 + 30 1 Pt -0.00001004 0.00095407 -0.00663685 + 31 1 Pt -0.00002085 0.00058872 -0.00654178 + 32 1 Pt 0.00021559 0.00085689 -0.00638176 + 33 1 Pt 0.00000872 0.00093436 -0.00624287 + 34 1 Pt 0.00002690 0.00099914 -0.00621745 + 35 1 Pt 0.00007316 0.00096900 -0.00634972 + 36 1 Pt 0.00019712 0.00080752 -0.00533012 + 37 1 Pt -0.00021026 0.00031427 0.00540336 + 38 1 Pt 0.00011714 0.00029675 0.00575448 + 39 1 Pt -0.00027334 0.00022534 0.00564024 + 40 1 Pt 0.00003664 0.00027812 0.00573529 + 41 1 Pt -0.00020589 0.00023425 0.00600903 + 42 1 Pt -0.00000680 0.00006271 0.00578833 + 43 1 Pt 0.00004301 0.00007403 0.00547806 + 44 1 Pt 0.00000973 0.00025619 0.00588690 + 45 1 Pt 0.00014811 0.00018281 0.00544822 + 46 1 Pt 0.00008087 0.00026150 0.00604976 + 47 1 Pt 0.00022373 0.00037427 0.00558405 + 48 1 Pt 0.00000533 0.00026872 0.00579622 + 49 1 Pt -0.00007307 0.00003190 0.00562519 + 50 1 Pt 0.00000355 -0.00002120 0.00546233 + 51 1 Pt -0.00005463 0.00006373 0.00572170 + 52 1 Pt -0.00001702 0.00011662 0.00552743 + 53 1 Pt -0.00015960 0.00014009 0.00618780 + 54 1 Pt -0.00025602 -0.00004515 0.00528663 + 55 1 Pt -0.00005737 0.00001982 0.00568499 + 56 1 Pt 0.00015386 0.00045248 0.00569283 + 57 1 Pt 0.00004725 0.00029646 0.00566954 + 58 1 Pt -0.00001244 0.00013038 0.00570796 + 59 1 Pt 0.00016463 0.00034237 0.00574564 + 60 1 Pt 0.00003756 0.00037086 0.00554506 + 61 1 Pt -0.00013378 0.00011408 0.00555443 + 62 1 Pt -0.00010176 0.00034840 0.00555818 + 63 1 Pt 0.00013350 0.00003103 0.00552956 + 64 1 Pt -0.00020863 0.00016677 0.00558648 + 65 1 Pt 0.00003951 0.00010622 0.00542623 + 66 1 Pt -0.00002243 0.00018786 0.00554459 + 67 1 Pt -0.00003276 0.00016930 0.00536792 + 68 1 Pt 0.00015646 0.00030188 0.00559795 + 69 1 Pt -0.00003682 -0.00009528 0.00555347 + 70 1 Pt 0.00013575 0.00024175 0.00553516 + 71 1 Pt 0.00002543 0.00007218 0.00540814 + 72 1 Pt 0.00018839 0.00015902 0.00582046 + 73 1 Pt 0.00004143 -0.00009695 -0.00013210 + 74 1 Pt -0.00003995 -0.00016896 -0.00037430 + 75 1 Pt -0.00000868 -0.00013732 -0.00007807 + 76 1 Pt 0.00000914 -0.00030949 -0.00015798 + 77 1 Pt 0.00005277 -0.00027996 -0.00006801 + 78 1 Pt 0.00012932 -0.00022333 -0.00016264 + 79 1 Pt -0.00008611 -0.00016746 -0.00010256 + 80 1 Pt -0.00010545 -0.00013528 0.00000381 + 81 1 Pt 0.00002113 -0.00007600 -0.00002813 + 82 1 Pt -0.00007556 -0.00000074 -0.00020196 + 83 1 Pt 0.00001789 -0.00008477 -0.00022534 + 84 1 Pt -0.00000548 -0.00008678 -0.00008501 + 85 1 Pt 0.00015117 -0.00007697 0.00003509 + 86 1 Pt -0.00000495 -0.00011020 0.00008920 + 87 1 Pt 0.00001327 -0.00012620 -0.00005081 + 88 1 Pt -0.00011140 -0.00011050 -0.00004856 + 89 1 Pt 0.00007071 -0.00002764 0.00001627 + 90 1 Pt 0.00015890 -0.00010994 0.00008220 + 91 1 Pt -0.00007165 -0.00020590 -0.00012565 + 92 1 Pt -0.00008202 -0.00014046 -0.00025377 + 93 1 Pt -0.00004100 -0.00012043 -0.00039765 + 94 1 Pt 0.00000461 -0.00018598 0.00004557 + 95 1 Pt 0.00005862 -0.00007442 -0.00023596 + 96 1 Pt -0.00004458 -0.00006174 -0.00024302 + 97 1 Pt -0.00010115 -0.00003340 -0.00011670 + 98 1 Pt 0.00001077 -0.00000172 -0.00007396 + 99 1 Pt 0.00014543 -0.00003229 0.00016803 + 100 1 Pt 0.00003688 0.00002667 0.00006700 + 101 1 Pt 0.00003043 -0.00007129 -0.00019259 + 102 1 Pt 0.00000505 0.00010242 -0.00006302 + 103 1 Pt -0.00004849 -0.00001426 -0.00010121 + 104 1 Pt 0.00010960 -0.00005908 -0.00031293 + 105 1 Pt -0.00007121 -0.00002431 0.00005233 + 106 1 Pt -0.00001896 -0.00014871 -0.00029473 + 107 1 Pt 0.00001617 -0.00019362 0.00007725 + 108 1 Pt -0.00006584 -0.00014498 0.00004018 + 109 1 Pt 0.00006466 0.00013684 0.00021159 + 110 1 Pt -0.00006004 0.00013638 0.00018346 + 111 1 Pt 0.00001739 0.00010004 -0.00003574 + 112 1 Pt 0.00004503 0.00017370 0.00027265 + 113 1 Pt -0.00001226 0.00015195 0.00011431 + 114 1 Pt 0.00003387 0.00020019 0.00014821 + 115 1 Pt -0.00013875 0.00005557 -0.00001231 + 116 1 Pt -0.00001670 0.00020028 -0.00006827 + 117 1 Pt -0.00013544 -0.00001293 -0.00003979 + 118 1 Pt 0.00008184 0.00006516 0.00038309 + 119 1 Pt 0.00008693 -0.00007394 -0.00016505 + 120 1 Pt -0.00006803 0.00000711 0.00007829 + 121 1 Pt 0.00008755 0.00014600 0.00011313 + 122 1 Pt 0.00026096 0.00022887 0.00016818 + 123 1 Pt 0.00006082 0.00017655 -0.00006847 + 124 1 Pt -0.00002837 0.00011877 0.00030059 + 125 1 Pt -0.00003465 0.00005343 0.00017212 + 126 1 Pt -0.00011856 0.00020753 0.00031586 + 127 1 Pt 0.00012317 0.00017327 0.00014179 + 128 1 Pt -0.00005734 0.00015118 0.00020470 + 129 1 Pt 0.00000349 0.00006566 0.00016307 + 130 1 Pt -0.00016113 0.00020386 0.00003092 + 131 1 Pt -0.00000393 0.00015987 -0.00009889 + 132 1 Pt 0.00000181 0.00025809 0.00025737 + 133 1 Pt 0.00002731 0.00003313 -0.00005723 + 134 1 Pt 0.00005702 0.00006276 -0.00018739 + 135 1 Pt 0.00007679 0.00004529 0.00003156 + 136 1 Pt 0.00011312 0.00006247 0.00001708 + 137 1 Pt -0.00002510 -0.00005659 0.00016413 + 138 1 Pt -0.00004609 -0.00003799 -0.00008459 + 139 1 Pt -0.00007305 0.00011874 0.00024902 + 140 1 Pt -0.00000235 0.00006982 0.00015662 + 141 1 Pt 0.00013250 0.00007365 0.00026453 + 142 1 Pt 0.00008772 0.00004665 0.00018252 + 143 1 Pt -0.00005012 0.00008643 0.00019950 + 144 1 Pt -0.00010579 0.00023536 0.00007457 + 145 1 Pt 0.00007343 -0.00007736 -0.00566888 + 146 1 Pt -0.00003681 0.00004172 -0.00548588 + 147 1 Pt 0.00002490 -0.00018581 -0.00587279 + 148 1 Pt -0.00008990 -0.00019914 -0.00545133 + 149 1 Pt 0.00007558 0.00004390 -0.00552285 + 150 1 Pt 0.00008922 -0.00017467 -0.00544733 + 151 1 Pt -0.00001681 -0.00033676 -0.00583943 + 152 1 Pt 0.00012146 -0.00023006 -0.00579098 + 153 1 Pt -0.00028545 -0.00021900 -0.00594133 + 154 1 Pt 0.00029782 -0.00016797 -0.00537404 + 155 1 Pt -0.00019950 -0.00036184 -0.00599958 + 156 1 Pt -0.00015326 -0.00023465 -0.00556686 + 157 1 Pt 0.00023985 -0.00022557 -0.00596461 + 158 1 Pt -0.00012290 -0.00034963 -0.00548107 + 159 1 Pt 0.00047491 -0.00022040 -0.00566824 + 160 1 Pt -0.00032153 -0.00006691 -0.00527814 + 161 1 Pt 0.00031252 0.00006189 -0.00612195 + 162 1 Pt -0.00031695 -0.00016352 -0.00550262 + 163 1 Pt 0.00004916 -0.00006933 -0.00576748 + 164 1 Pt -0.00006838 0.00004555 -0.00546363 + 165 1 Pt -0.00003221 -0.00016426 -0.00608017 + 166 1 Pt -0.00006841 -0.00017314 -0.00534708 + 167 1 Pt -0.00014594 -0.00010566 -0.00581933 + 168 1 Pt 0.00019475 0.00004342 -0.00523860 + 169 1 Pt -0.00007275 -0.00052014 -0.00580580 + 170 1 Pt 0.00013742 -0.00025410 -0.00609782 + 171 1 Pt 0.00003241 -0.00038412 -0.00544697 + 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0.00236059 -0.00205897 -0.00119805 + 911 5 F 0.00980925 0.00283947 -0.01234444 + SUM OF ATOMIC FORCES 0.00629057 -0.00737069 -0.00102816 0.00974451 + + ------------------------------------------------------------------------------- + - - + - DBCSR STATISTICS - + - - + ------------------------------------------------------------------------------- + COUNTER TOTAL BLAS SMM ACC + flops 5 x 31 x 5 1347235200 0.0% 100.0% 0.0% + flops 20 x 31 x 13 1548100320 0.0% 100.0% 0.0% + flops 13 x 31 x 20 1548100320 0.0% 100.0% 0.0% + flops 13 x 31 x 5 1581807240 0.0% 100.0% 0.0% + flops 5 x 31 x 13 1581807240 0.0% 100.0% 0.0% + flops 20 x 31 x 5 1655958000 0.0% 100.0% 0.0% + flops 5 x 31 x 20 1655958000 0.0% 100.0% 0.0% + flops 13 x 31 x 13 1712587188 0.0% 100.0% 0.0% + flops 20 x 31 x 20 6942412800 0.0% 100.0% 0.0% + flops 5 x 32 x 5 101984256000 0.0% 100.0% 0.0% + flops 13 x 32 x 20 117189529600 0.0% 100.0% 0.0% + flops 20 x 32 x 13 117189529600 0.0% 100.0% 0.0% + flops 13 x 32 x 5 119741107200 0.0% 100.0% 0.0% + flops 5 x 32 x 13 119741107200 0.0% 100.0% 0.0% + flops 5 x 32 x 20 125354240000 0.0% 100.0% 0.0% + flops 20 x 32 x 5 125354240000 0.0% 100.0% 0.0% + flops 13 x 32 x 13 129641008640 0.0% 100.0% 0.0% + flops 5 x 5 x 320 176701824000 0.0% 100.0% 0.0% + flops 13 x 20 x 320 201785958400 0.0% 100.0% 0.0% + flops 20 x 13 x 320 203050598400 0.0% 100.0% 0.0% + flops 13 x 5 x 320 206825548800 0.0% 100.0% 0.0% + flops 5 x 13 x 320 206825548800 0.0% 100.0% 0.0% + flops 20 x 5 x 320 216360448000 0.0% 100.0% 0.0% + flops 5 x 20 x 320 216681472000 0.0% 100.0% 0.0% + flops 13 x 13 x 320 225857116160 0.0% 100.0% 0.0% + flops 20 x 32 x 20 525533184000 0.0% 100.0% 0.0% + flops 20 x 20 x 320 911941632000 0.0% 100.0% 0.0% + flops inhomo. stacks 468670566400 100.0% 0.0% 0.0% + flops total 4.536003E+12 10.3% 89.7% 0.0% + flops max/rank 79.182431E+09 16.3% 83.7% 0.0% + matmuls inhomo. stacks 7921588 100.0% 0.0% 0.0% + matmuls total 253663622 3.1% 96.9% 0.0% + number of processed stacks 356690 5.3% 94.7% 0.0% + average stack size 418.7 727.5 0.0 + marketing flops 10.416988E+12 + ------------------------------------------------------------------------------- + # multiplications 26 + max memory usage/rank 947.744768E+06 + # max total images/rank 1 + # max 3D layers 1 + # MPI messages exchanged 23296 + MPI messages size (bytes): + total size 82.472174E+09 + min size 2.184448E+06 + max size 7.034208E+06 + average size 3.540186E+06 + MPI breakdown and total messages size (bytes): + size <= 128 0 0 + 128 < size <= 8192 0 0 + 8192 < size <= 32768 0 0 + 32768 < size <= 131072 0 0 + 131072 < size <= 4194304 20160 60997814640 + 4194304 < size <= 16777216 3136 21474368776 + 16777216 < size 0 0 + ------------------------------------------------------------------------------- + - - + - DBCSR MESSAGE PASSING PERFORMANCE - + - - + ------------------------------------------------------------------------------- + ROUTINE CALLS AVE VOLUME [Bytes] + MP_Group 26 + MP_Bcast 28 12. + MP_Allreduce 225 13. + MP_Alltoall 667 1797655. + MP_Wait 2080 + MP_ISend 832 1562674. + MP_IRecv 832 1562887. + MP_Memory 1762 + ------------------------------------------------------------------------------- + + MEMORY| Estimated peak process memory [MiB] 1518 + + ------------------------------------------------------------------------------- + ---- MULTIGRID INFO ---- + ------------------------------------------------------------------------------- + count for grid 1: 1332765 cutoff [a.u.] 400.00 + count for grid 2: 2417937 cutoff [a.u.] 133.33 + count for grid 3: 1703453 cutoff [a.u.] 44.44 + count for grid 4: 1340309 cutoff [a.u.] 14.81 + count for grid 5: 644644 cutoff [a.u.] 4.94 + total gridlevel count : 7439108 + + ------------------------------------------------------------------------------- + - - + - MESSAGE PASSING PERFORMANCE - + - - + ------------------------------------------------------------------------------- + + ROUTINE CALLS AVE VOLUME [Bytes] + MP_Group 5 + MP_Bcast 4811 281236. + MP_Allreduce 3969 47837. + MP_Sync 6 + MP_Alltoall 487 28177643. + MP_SendRecv 202356 1650245. + MP_ISendRecv 6804 135893. + MP_Wait 8780 + MP_ISend 1672 1397005. + MP_IRecv 1672 1397005. + MP_Recv 156 2499840. + ------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + - - + - R E F E R E N C E S - + - - + ------------------------------------------------------------------------------- + + CP2K version 7.1, the CP2K developers group (2019). + CP2K is freely available from https://www.cp2k.org/ . + + Schuett, Ole; Messmer, Peter; Hutter, Juerg; VandeVondele, Joost. + Electronic Structure Calculations on Graphics Processing Units, John + Wiley & Sons, Ltd, 173-190 (2016). + GPU-Accelerated Sparse Matrix-Matrix Multiplication for + Linear Scaling Density Functional Theory. + https://dx.doi.org/10.1002/9781118670712.ch8 + + Borstnik, U; VandeVondele, J; Weber, V; Hutter, J. + PARALLEL COMPUTING, 40 (5-6), 47-58 (2014). + Sparse matrix multiplication: The distributed block-compressed sparse + row library. + https://dx.doi.org/10.1016/j.parco.2014.03.012 + + Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J. + WIREs Comput Mol Sci., 4 (1), 15-25 (2014). + CP2K: atomistic simulations of condensed matter systems. + https://dx.doi.org/10.1002/wcms.1159 + + Marek, A; Blum, V; Johanni, R; Havu, V; Lang, B; Auckenthaler, T; + Heinecke, A; Bungartz, H; Lederer, H. + Journal of Physics: Condensed Matter, 26 (21), (2014). + The ELPA library: scalable parallel eigenvalue solutions for + electronic structure + theory and computational science. + https://dx.doi.org/10.1088/0953-8984/26/21/213201 + + Grimme, S; Ehrlich, S; Goerigk, L. + JOURNAL OF COMPUTATIONAL CHEMISTRY, 32, 1456 (2011). + Effect of the damping function in dispersion corrected density functional theory. + https://dx.doi.org/10.1002/jcc.21759 + + Grimme, S; Antony, J; Ehrlich, S; Krieg, H. + JOURNAL OF CHEMICAL PHYSICS, 132 (15), 154104 (2010). + A consistent and accurate ab initio parametrization of density + functional dispersion correction (DFT-D) for the 94 elements H-Pu. + https://dx.doi.org/10.1063/1.3382344 + + VandeVondele, J; Hutter, J. + JOURNAL OF CHEMICAL PHYSICS, 127 (11), 114105 (2007). + Gaussian basis sets for accurate calculations on molecular systems in + gas and condensed phases. + https://dx.doi.org/10.1063/1.2770708 + + Krack, M. + THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005). + Pseudopotentials for H to Kr optimized for gradient-corrected + exchange-correlation functionals. + https://dx.doi.org/10.1007/s00214-005-0655-y + + VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T; + Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005). + QUICKSTEP: Fast and accurate density functional calculations using a + mixed Gaussian and plane waves approach. + https://dx.doi.org/10.1016/j.cpc.2004.12.014 + + Frigo, M; Johnson, SG. + PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005). + The design and implementation of FFTW3. + https://dx.doi.org/10.1109/JPROC.2004.840301 + + Hartwigsen, C; Goedecker, S; Hutter, J. + PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998). + Relativistic separable dual-space Gaussian pseudopotentials from H to Rn. + https://dx.doi.org/10.1103/PhysRevB.58.3641 + + Lippert, G; Hutter, J; Parrinello, M. + MOLECULAR PHYSICS, 92 (3), 477-487 (1997). + A hybrid Gaussian and plane wave density functional scheme. + https://dx.doi.org/10.1080/002689797170220 + + Perdew, JP; Burke, K; Ernzerhof, M. + PHYSICAL REVIEW LETTERS, 77 (18), 3865-3868 (1996). + Generalized gradient approximation made simple. + https://dx.doi.org/10.1103/PhysRevLett.77.3865 + + Goedecker, S; Teter, M; Hutter, J. + PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996). + Separable dual-space Gaussian pseudopotentials. + https://dx.doi.org/10.1103/PhysRevB.54.1703 + + + ------------------------------------------------------------------------------- + - - + - T I M I N G - + - - + ------------------------------------------------------------------------------- + SUBROUTINE CALLS ASD SELF TIME TOTAL TIME + MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM + CP2K 1 1.0 0.027 0.041 4391.146 4391.483 + qs_forces 1 2.0 0.001 0.001 4390.390 4390.726 + qs_energies 1 3.0 0.000 0.000 4382.574 4382.906 + scf_post_calculation_gpw 1 4.0 0.000 0.001 4223.767 4224.092 + get_localization_info 1 5.0 0.000 0.000 4222.561 4222.887 + qs_loc_driver 1 6.0 0.000 0.000 4222.561 4222.887 + optimize_loc_berry 1 7.0 0.068 0.073 4222.538 4222.861 + jacobi_rot_para 1 8.0 3503.522 3788.211 4220.809 4221.133 + mp_allgather_d23 101052 9.0 437.136 618.957 437.136 618.957 + mp_sendrecv_zm3 101052 9.0 253.525 332.813 253.525 332.813 + scf_env_do_scf 1 4.0 0.000 0.000 151.910 151.996 + scf_env_do_scf_inner_loop 17 5.0 0.001 0.003 151.903 151.990 + ------------------------------------------------------------------------------- + + The number of warnings for this run is : 0 + + ------------------------------------------------------------------------------- + **** **** ****** ** PROGRAM ENDED AT 2024-11-18 15:37:24.963 + ***** ** *** *** ** PROGRAM RAN ON c53-026 + ** **** ****** PROGRAM RAN BY jxzhu + ***** ** ** ** ** PROGRAM PROCESS ID 132846 + **** ** ******* ** PROGRAM STOPPED IN /data/jxzhu/nnp/dp_workdir/3723ef2098 + b37b0a0caf6ab16a61682f69948045/calc/t + ask.000.000000 diff --git a/tests/data-sample/cp2k_wannier_localization/task.000/wannier.xyz b/tests/data-sample/cp2k_wannier_localization/task.000/wannier.xyz new file mode 100644 index 00000000..5058521f --- /dev/null +++ b/tests/data-sample/cp2k_wannier_localization/task.000/wannier.xyz @@ -0,0 +1,1953 @@ + 1951 +1_0 +X 2.13407167 2.70858728 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8.92757000 24.18220000 +Pt 4.21718000 8.92757000 24.18220000 +Pt 7.02864000 8.92757000 24.18220000 +Pt 9.84010000 8.92757000 24.18220000 +Pt 12.65160000 8.92757000 24.18220000 +Pt 15.46300000 8.92757000 24.18220000 +Pt 0.00000000 11.36240000 24.18220000 +Pt 2.81146000 11.36240000 24.18220000 +Pt 5.62291000 11.36240000 24.18220000 +Pt 8.43437000 11.36240000 24.18220000 +Pt 11.24580000 11.36240000 24.18220000 +Pt 14.05730000 11.36240000 24.18220000 +Pt 1.40573000 13.79720000 24.18220000 +Pt 4.21718000 13.79720000 24.18220000 +Pt 7.02864000 13.79720000 24.18220000 +Pt 9.84010000 13.79720000 24.18220000 +Pt 12.65160000 13.79720000 24.18220000 +Pt 15.46300000 13.79720000 24.18220000 +Pt 0.00000000 0.00000000 26.47770000 +Pt 2.81146000 0.00000000 26.47770000 +Pt 5.62291000 0.00000000 26.47770000 +Pt 8.43437000 0.00000000 26.47770000 +Pt 11.24580000 0.00000000 26.47770000 +Pt 14.05730000 0.00000000 26.47770000 +Pt 1.40573000 2.43479000 26.47770000 +Pt 4.21718000 2.43479000 26.47770000 +Pt 7.02864000 2.43479000 26.47770000 +Pt 9.84010000 2.43479000 26.47770000 +Pt 12.65160000 2.43479000 26.47770000 +Pt 15.46300000 2.43479000 26.47770000 +Pt 0.00000000 4.86959000 26.47770000 +Pt 2.81146000 4.86959000 26.47770000 +Pt 5.62291000 4.86959000 26.47770000 +Pt 8.43437000 4.86959000 26.47770000 +Pt 11.24580000 4.86959000 26.47770000 +Pt 14.05730000 4.86959000 26.47770000 +Pt 1.40573000 7.30438000 26.47770000 +Pt 4.21718000 7.30438000 26.47770000 +Pt 7.02864000 7.30438000 26.47770000 +Pt 9.84010000 7.30438000 26.47770000 +Pt 12.65160000 7.30438000 26.47770000 +Pt 15.46300000 7.30438000 26.47770000 +Pt 0.00000000 9.73917000 26.47770000 +Pt 2.81146000 9.73917000 26.47770000 +Pt 5.62291000 9.73917000 26.47770000 +Pt 8.43437000 9.73917000 26.47770000 +Pt 11.24580000 9.73917000 26.47770000 +Pt 14.05730000 9.73917000 26.47770000 +Pt 1.40573000 12.17400000 26.47770000 +Pt 4.21718000 12.17400000 26.47770000 +Pt 7.02864000 12.17400000 26.47770000 +Pt 9.84010000 12.17400000 26.47770000 +Pt 12.65160000 12.17400000 26.47770000 +Pt 15.46300000 12.17400000 26.47770000 diff --git a/tests/data-sample/cp2k_wannier_localization/task.001/input.inp b/tests/data-sample/cp2k_wannier_localization/task.001/input.inp new file mode 100644 index 00000000..3a63a9fb --- /dev/null +++ b/tests/data-sample/cp2k_wannier_localization/task.001/input.inp @@ -0,0 +1,135 @@ +&FORCE_EVAL + METHOD QS + &DFT + BASIS_SET_FILE_NAME BASIS_MOLOPT + BASIS_SET_FILE_NAME BASIS_ADMM + BASIS_SET_FILE_NAME BASIS_ADMM_MOLOPT + BASIS_SET_FILE_NAME BASIS_MOLOPT-HSE06 + POTENTIAL_FILE_NAME GTH_POTENTIALS + &MGRID + CUTOFF 800 + NGRIDS 5 + &END MGRID + &QS + EPS_DEFAULT 1e-13 + &END QS + &SCF + SCF_GUESS RESTART + EPS_SCF 1e-06 + MAX_SCF 500 + ADDED_MOS 500 + CHOLESKY INVERSE + &SMEAR ON + METHOD FERMI_DIRAC + ELECTRONIC_TEMPERATURE 300 + &END SMEAR + &DIAGONALIZATION + ALGORITHM STANDARD + &END DIAGONALIZATION + &MIXING + METHOD BROYDEN_MIXING + ALPHA 0.3 + BETA 1.5 + NBUFFER 8 + &END MIXING + &END SCF + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &vdW_POTENTIAL + DISPERSION_FUNCTIONAL PAIR_POTENTIAL + &PAIR_POTENTIAL + TYPE DFTD3 + PARAMETER_FILE_NAME dftd3.dat + REFERENCE_FUNCTIONAL PBE + &END PAIR_POTENTIAL + &END vdW_POTENTIAL + &END XC + WFN_RESTART_FILE_NAME /data/jxzhu/finite_field/wannier_calculation/05.training_set/calc/task.000.000000/cp2k-RESTART.wfn + &LOCALIZE + EPS_LOCALIZATION 0.01 + RESTART .TRUE. + &PRINT + &LOC_RESTART + &END LOC_RESTART + &WANNIER_CENTERS + FILENAME =wannier.xyz + &END WANNIER_CENTERS + &WANNIER_SPREADS + FILENAME =wannier_spread.out + &END WANNIER_SPREADS + &END PRINT + &END LOCALIZE + &END DFT + &SUBSYS + &TOPOLOGY + COORD_FILE_FORMAT XYZ + COORD_FILE_NAME coord.xyz + &END TOPOLOGY + &KIND O + POTENTIAL GTH-PBE-q6 + BASIS_SET DZVP-MOLOPT-SR-GTH + &END KIND + &KIND H + POTENTIAL GTH-PBE-q1 + BASIS_SET DZVP-MOLOPT-SR-GTH + &END KIND + &KIND Pt + POTENTIAL GTH-PBE-q10 + BASIS_SET DZVP-A5-Q10-323-MOL-T1-DERIVED_SET-1 + &END KIND + &KIND Ag + POTENTIAL GTH-PBE-q11 + BASIS_SET DZVP-MOLOPT-SR-GTH + &END KIND + &KIND Na + POTENTIAL GTH-PBE-q9 + BASIS_SET DZVP-MOLOPT-SR-GTH + &END KIND + &KIND K + POTENTIAL GTH-PBE-q9 + BASIS_SET DZVP-MOLOPT-SR-GTH + &END KIND + &KIND Li + POTENTIAL GTH-PBE-q3 + BASIS_SET DZVP-MOLOPT-SR-GTH + &END KIND + &KIND C + POTENTIAL GTH-PBE-q4 + BASIS_SET DZVP-MOLOPT-SR-GTH + &END KIND + &KIND N + POTENTIAL GTH-PBE-q5 + BASIS_SET DZVP-MOLOPT-SR-GTH + &END KIND + &KIND Cl + POTENTIAL GTH-PBE-q7 + BASIS_SET DZVP-MOLOPT-SR-GTH + &END KIND + &KIND F + POTENTIAL GTH-PBE-q7 + BASIS_SET DZVP-MOLOPT-SR-GTH + &END KIND + &KIND Mg + POTENTIAL GTH-PBE-q10 + BASIS_SET DZVP-MOLOPT-SR-GTH + &END KIND + &KIND Al + POTENTIAL GTH-PBE-q3 + BASIS_SET DZVP-MOLOPT-SR-GTH + &END KIND + &CELL + A 16.8690 0.0000 0.0000 + B 0.0000 14.6090 0.0000 + C 0.0000 0.0000 41.4780 + &END CELL + &END SUBSYS + &PRINT + &FORCES ON + &END FORCES + &END PRINT + STRESS_TENSOR NONE +&END FORCE_EVAL +&GLOBAL + PROJECT cp2k +&END GLOBAL \ No newline at end of file diff --git a/tests/data-sample/cp2k_wannier_localization/task.001/output b/tests/data-sample/cp2k_wannier_localization/task.001/output new file mode 100644 index 00000000..5f849fc5 --- /dev/null +++ b/tests/data-sample/cp2k_wannier_localization/task.001/output @@ -0,0 +1,4957 @@ + DBCSR| CPU Multiplication driver XSMM + DBCSR| Multrec recursion limit 512 + DBCSR| Multiplication stack size 1000 + DBCSR| Maximum elements for images UNLIMITED + DBCSR| Multiplicative factor virtual images 1 + DBCSR| Use multiplication densification T + DBCSR| Multiplication size stacks 3 + DBCSR| Number of 3D layers SINGLE + DBCSR| Use MPI memory allocation T + DBCSR| Use RMA algorithm F + DBCSR| Use Communication thread T + DBCSR| Communication thread load 87 + + + **** **** ****** ** PROGRAM STARTED AT 2024-11-15 08:54:54.285 + ***** ** *** *** ** PROGRAM STARTED ON c53-003 + ** **** ****** PROGRAM STARTED BY jxzhu + ***** ** ** ** ** PROGRAM PROCESS ID 374995 + **** ** ******* ** PROGRAM STARTED IN /data/jxzhu/nnp/dp_workdir/feb7ecd3c8 + 91246149cf6c369e4f48b847fff05a/calc/t + ask.000.000000 + + CP2K| version string: CP2K version 7.1 + CP2K| source code revision number: git:e635599 + CP2K| cp2kflags: libint fftw3 libxc elpa parallel mpi3 scalapack xsmm spglib + CP2K| is freely available from https://www.cp2k.org/ + CP2K| Program compiled at Mon Mar 8 20:53:19 CST 2021 + CP2K| Program compiled on mgt01 + CP2K| Program compiled for local + CP2K| Data directory path /data/jxzhu/basis/ + CP2K| Input file name input.inp + + GLOBAL| Force Environment number 1 + GLOBAL| Basis set file name BASIS_MOLOPT + GLOBAL| Potential file name GTH_POTENTIALS + GLOBAL| MM Potential file name MM_POTENTIAL + GLOBAL| Coordinate file name coord.xyz + GLOBAL| Method name CP2K + GLOBAL| Project name cp2k + GLOBAL| Preferred FFT library FFTW3 + GLOBAL| Preferred diagonalization lib. ELPA + GLOBAL| Run type ENERGY_FORCE + GLOBAL| All-to-all communication in single precision F + GLOBAL| FFTs using library dependent lengths F + GLOBAL| Global print level MEDIUM + GLOBAL| MPI I/O enabled T + GLOBAL| Total number of message passing processes 64 + GLOBAL| Number of threads for this process 1 + GLOBAL| This output is from process 0 + GLOBAL| CPU model name Intel(R) Xeon(R) Gold 6226R CPU @ 2.90GHz + GLOBAL| CPUID 1003 + GLOBAL| Compiled for CPUID 1002 + HINT in environment.F:814 The compiler target flags (x86_avx2) used to build + this binary cannot exploit all extensions of this CPU model (x86_avx512). + Consider compiler target flags as part of FCFLAGS and CFLAGS (ARCH file). + + MEMORY| system memory details [Kb] + MEMORY| rank 0 min max average + MEMORY| MemTotal 196472820 196472820 196481376 196477098 + MEMORY| MemFree 182583648 182539544 182583648 182561589 + MEMORY| Buffers 2196 0 2196 1098 + MEMORY| Cached 976108 320704 976196 648410 + MEMORY| Slab 457128 440252 457192 448692 + MEMORY| SReclaimable 151952 125024 151952 138488 + MEMORY| MemLikelyFree 183713904 182985272 183713904 183349585 + + + *** Fundamental physical constants (SI units) *** + + *** Literature: B. J. Mohr and B. N. Taylor, + *** CODATA recommended values of the fundamental physical + *** constants: 2006, Web Version 5.1 + *** http://physics.nist.gov/constants + + Speed of light in vacuum [m/s] 2.99792458000000E+08 + Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06 + Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12 + Planck constant (h) [J*s] 6.62606896000000E-34 + Planck constant (h-bar) [J*s] 1.05457162825177E-34 + Elementary charge [C] 1.60217648700000E-19 + Electron mass [kg] 9.10938215000000E-31 + Electron g factor [ ] -2.00231930436220E+00 + Proton mass [kg] 1.67262163700000E-27 + Fine-structure constant 7.29735253760000E-03 + Rydberg constant [1/m] 1.09737315685270E+07 + Avogadro constant [1/mol] 6.02214179000000E+23 + Boltzmann constant [J/K] 1.38065040000000E-23 + Atomic mass unit [kg] 1.66053878200000E-27 + Bohr radius [m] 5.29177208590000E-11 + + *** Conversion factors *** + + [u] -> [a.u.] 1.82288848426455E+03 + [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00 + [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01 + [a.u.] -> [s] 2.41888432650478E-17 + [a.u.] -> [fs] 2.41888432650478E-02 + [a.u.] -> [J] 4.35974393937059E-18 + [a.u.] -> [N] 8.23872205491840E-08 + [a.u.] -> [K] 3.15774647902944E+05 + [a.u.] -> [kJ/mol] 2.62549961709828E+03 + [a.u.] -> [kcal/mol] 6.27509468713739E+02 + [a.u.] -> [Pa] 2.94210107994716E+13 + [a.u.] -> [bar] 2.94210107994716E+08 + [a.u.] -> [atm] 2.90362800883016E+08 + [a.u.] -> [eV] 2.72113838565563E+01 + [a.u.] -> [Hz] 6.57968392072181E+15 + [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 + [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 + + + CELL_TOP| Volume [angstrom^3]: 10221.806 + CELL_TOP| Vector a [angstrom 16.869 0.000 0.000 |a| = 16.869 + CELL_TOP| Vector b [angstrom 0.000 14.609 0.000 |b| = 14.609 + CELL_TOP| Vector c [angstrom 0.000 0.000 41.478 |c| = 41.478 + CELL_TOP| Angle (b,c), alpha [degree]: 90.000 + CELL_TOP| Angle (a,c), beta [degree]: 90.000 + CELL_TOP| Angle (a,b), gamma [degree]: 90.000 + CELL_TOP| Numerically orthorhombic: YES + + GENERATE| Preliminary Number of Bonds generated: 0 + GENERATE| Achieved consistency in connectivity generation. + + CELL| Volume [angstrom^3]: 10221.806 + CELL| Vector a [angstrom]: 16.869 0.000 0.000 |a| = 16.869 + CELL| Vector b [angstrom]: 0.000 14.609 0.000 |b| = 14.609 + CELL| Vector c [angstrom]: 0.000 0.000 41.478 |c| = 41.478 + CELL| Angle (b,c), alpha [degree]: 90.000 + CELL| Angle (a,c), beta [degree]: 90.000 + CELL| Angle (a,b), gamma [degree]: 90.000 + CELL| Numerically orthorhombic: YES + + CELL_REF| Volume [angstrom^3]: 10221.806 + CELL_REF| Vector a [angstrom 16.869 0.000 0.000 |a| = 16.869 + CELL_REF| Vector b [angstrom 0.000 14.609 0.000 |b| = 14.609 + CELL_REF| Vector c [angstrom 0.000 0.000 41.478 |c| = 41.478 + CELL_REF| Angle (b,c), alpha [degree]: 90.000 + CELL_REF| Angle (a,c), beta [degree]: 90.000 + CELL_REF| Angle (a,b), gamma [degree]: 90.000 + CELL_REF| Numerically orthorhombic: YES + + ******************************************************************************* + ******************************************************************************* + ** ** + ** ##### ## ## ** + ** ## ## ## ## ## ** + ** ## ## ## ###### ** + ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** + ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** + ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** + ** ## ### ## ## ## ## ## ## ## ## ## ## ** + ** ####### ##### ## ##### ## ## #### ## ##### ## ** + ** ## ## ** + ** ** + ** ... make the atoms dance ** + ** ** + ** Copyright (C) by CP2K developers group (2000 - 2019) ** + ** ** + ******************************************************************************* + + DFT| Spin restricted Kohn-Sham (RKS) calculation RKS + DFT| Multiplicity 1 + DFT| Number of spin states 1 + DFT| Charge 0 + DFT| Self-interaction correction (SIC) NO + DFT| Cutoffs: density 1.000000E-10 + DFT| gradient 1.000000E-10 + DFT| tau 1.000000E-10 + DFT| cutoff_smoothing_range 0.000000E+00 + DFT| XC density smoothing NONE + DFT| XC derivatives PW + FUNCTIONAL| ROUTINE=NEW + FUNCTIONAL| PBE: + FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18, + FUNCTIONAL| pp. 3865-3868, (1996){spin unpolarized} + vdW POTENTIAL| Pair Potential + vdW POTENTIAL| DFT-D3 (Version 3.1) + vdW POTENTIAL| Potential Form: S. Grimme et al, JCP 132: 154104 (2010) + vdW POTENTIAL| Zero Damping + vdW POTENTIAL| Cutoff Radius [Bohr]: 20.00 + vdW POTENTIAL| s6 Scaling Factor: 1.0000 + vdW POTENTIAL| sr6 Scaling Factor: 1.2170 + vdW POTENTIAL| s8 Scaling Factor: 0.7220 + vdW POTENTIAL| Cutoff for CN calculation: 0.1000E-05 + + QS| Method: GPW + QS| Density plane wave grid type NON-SPHERICAL FULLSPACE + QS| Number of grid levels: 5 + QS| Density cutoff [a.u.]: 400.0 + QS| Multi grid cutoff [a.u.]: 1) grid level 400.0 + QS| 2) grid level 133.3 + QS| 3) grid level 44.4 + QS| 4) grid level 14.8 + QS| 5) grid level 4.9 + QS| Grid level progression factor: 3.0 + QS| Relative density cutoff [a.u.]: 20.0 + QS| Consistent realspace mapping and integration + QS| Interaction thresholds: eps_pgf_orb: 3.2E-07 + QS| eps_filter_matrix: 0.0E+00 + QS| eps_core_charge: 1.0E-15 + QS| eps_rho_gspace: 1.0E-13 + QS| eps_rho_rspace: 1.0E-13 + QS| eps_gvg_rspace: 3.2E-07 + QS| eps_ppl: 1.0E-02 + QS| eps_ppnl: 3.2E-09 + + + ATOMIC KIND INFORMATION + + 1. Atomic kind: O Number of atoms: 225 + + Orbital Basis Set DZVP-MOLOPT-SR-GTH + + Number of orbital shell sets: 1 + Number of orbital shells: 5 + Number of primitive Cartesian functions: 5 + Number of Cartesian basis functions: 14 + Number of spherical basis functions: 13 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 10.389228 0.396646 + 3.849621 0.208811 + 1.388401 -0.301641 + 0.496955 -0.274061 + 0.162492 -0.033677 + + 1 2 3s 10.389228 0.303673 + 3.849621 0.240943 + 1.388401 -0.313066 + 0.496955 -0.043055 + 0.162492 0.213991 + + 1 3 3px 10.389228 -1.530415 + 3.849621 -1.371928 + 1.388401 -0.761951 + 0.496955 -0.253695 + 0.162492 -0.035541 + 1 3 3py 10.389228 -1.530415 + 3.849621 -1.371928 + 1.388401 -0.761951 + 0.496955 -0.253695 + 0.162492 -0.035541 + 1 3 3pz 10.389228 -1.530415 + 3.849621 -1.371928 + 1.388401 -0.761951 + 0.496955 -0.253695 + 0.162492 -0.035541 + + 1 4 4px 10.389228 -0.565392 + 3.849621 -0.038231 + 1.388401 -0.382373 + 0.496955 0.179070 + 0.162492 0.122714 + 1 4 4py 10.389228 -0.565392 + 3.849621 -0.038231 + 1.388401 -0.382373 + 0.496955 0.179070 + 0.162492 0.122714 + 1 4 4pz 10.389228 -0.565392 + 3.849621 -0.038231 + 1.388401 -0.382373 + 0.496955 0.179070 + 0.162492 0.122714 + + 1 5 4dx2 10.389228 1.867377 + 3.849621 0.670994 + 1.388401 1.353441 + 0.496955 0.273538 + 0.162492 0.006620 + 1 5 4dxy 10.389228 3.234392 + 3.849621 1.162195 + 1.388401 2.344229 + 0.496955 0.473781 + 0.162492 0.011466 + 1 5 4dxz 10.389228 3.234392 + 3.849621 1.162195 + 1.388401 2.344229 + 0.496955 0.473781 + 0.162492 0.011466 + 1 5 4dy2 10.389228 1.867377 + 3.849621 0.670994 + 1.388401 1.353441 + 0.496955 0.273538 + 0.162492 0.006620 + 1 5 4dyz 10.389228 3.234392 + 3.849621 1.162195 + 1.388401 2.344229 + 0.496955 0.473781 + 0.162492 0.011466 + 1 5 4dz2 10.389228 1.867377 + 3.849621 0.670994 + 1.388401 1.353441 + 0.496955 0.273538 + 0.162492 0.006620 + + GTH Potential information for GTH-PBE-q6 + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 8.360253 + Electronic configuration (s p d ...): 2 4 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.244554 -16.667215 2.487311 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.220956 18.337458 + 1 0.211332 + + 2. Atomic kind: H Number of atoms: 450 + + Orbital Basis Set DZVP-MOLOPT-SR-GTH + + Number of orbital shell sets: 1 + Number of orbital shells: 3 + Number of primitive Cartesian functions: 5 + Number of Cartesian basis functions: 5 + Number of spherical basis functions: 5 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 10.068468 -0.133023 + 2.680223 -0.177618 + 0.791502 -0.258419 + 0.239116 -0.107525 + 0.082193 -0.014019 + + 1 2 3s 10.068468 0.344673 + 2.680223 1.819821 + 0.791502 -0.999069 + 0.239116 0.017430 + 0.082193 0.082660 + + 1 3 3px 10.068468 0.155326 + 2.680223 0.367157 + 0.791502 0.311480 + 0.239116 0.080105 + 0.082193 0.033440 + 1 3 3py 10.068468 0.155326 + 2.680223 0.367157 + 0.791502 0.311480 + 0.239116 0.080105 + 0.082193 0.033440 + 1 3 3pz 10.068468 0.155326 + 2.680223 0.367157 + 0.791502 0.311480 + 0.239116 0.080105 + 0.082193 0.033440 + + GTH Potential information for GTH-PBE-q1 + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 12.500000 + Electronic configuration (s p d ...): 1 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.200000 -4.178900 0.724463 + + 3. Atomic kind: K Number of atoms: 10 + + Orbital Basis Set DZVP-MOLOPT-SR-GTH + + Number of orbital shell sets: 1 + Number of orbital shells: 6 + Number of primitive Cartesian functions: 6 + Number of Cartesian basis functions: 15 + Number of spherical basis functions: 14 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 2.891270 -0.180768 + 2.714958 -0.456776 + 0.954063 0.362989 + 0.407596 0.212032 + 0.163340 0.022041 + 0.036854 0.007479 + + 1 2 3s 2.891270 0.171987 + 2.714958 0.053001 + 0.954063 -0.143101 + 0.407596 -0.146103 + 0.163340 -0.005758 + 0.036854 0.065364 + + 1 3 4s 2.891270 0.160063 + 2.714958 -0.075574 + 0.954063 0.273359 + 0.407596 -1.010132 + 0.163340 0.531781 + 0.036854 -0.045501 + + 1 4 3px 2.891270 4.178447 + 2.714958 -3.954466 + 0.954063 -0.590690 + 0.407596 -0.212503 + 0.163340 -0.025451 + 0.036854 -0.000081 + 1 4 3py 2.891270 4.178447 + 2.714958 -3.954466 + 0.954063 -0.590690 + 0.407596 -0.212503 + 0.163340 -0.025451 + 0.036854 -0.000081 + 1 4 3pz 2.891270 4.178447 + 2.714958 -3.954466 + 0.954063 -0.590690 + 0.407596 -0.212503 + 0.163340 -0.025451 + 0.036854 -0.000081 + + 1 5 4px 2.891270 1.159381 + 2.714958 -1.162890 + 0.954063 -0.129719 + 0.407596 -0.082991 + 0.163340 0.016967 + 0.036854 0.022207 + 1 5 4py 2.891270 1.159381 + 2.714958 -1.162890 + 0.954063 -0.129719 + 0.407596 -0.082991 + 0.163340 0.016967 + 0.036854 0.022207 + 1 5 4pz 2.891270 1.159381 + 2.714958 -1.162890 + 0.954063 -0.129719 + 0.407596 -0.082991 + 0.163340 0.016967 + 0.036854 0.022207 + + 1 6 4dx2 2.891270 -0.221513 + 2.714958 1.024649 + 0.954063 0.338080 + 0.407596 0.076385 + 0.163340 0.029732 + 0.036854 0.002330 + 1 6 4dxy 2.891270 -0.383672 + 2.714958 1.774744 + 0.954063 0.585572 + 0.407596 0.132303 + 0.163340 0.051497 + 0.036854 0.004035 + 1 6 4dxz 2.891270 -0.383672 + 2.714958 1.774744 + 0.954063 0.585572 + 0.407596 0.132303 + 0.163340 0.051497 + 0.036854 0.004035 + 1 6 4dy2 2.891270 -0.221513 + 2.714958 1.024649 + 0.954063 0.338080 + 0.407596 0.076385 + 0.163340 0.029732 + 0.036854 0.002330 + 1 6 4dyz 2.891270 -0.383672 + 2.714958 1.774744 + 0.954063 0.585572 + 0.407596 0.132303 + 0.163340 0.051497 + 0.036854 0.004035 + 1 6 4dz2 2.891270 -0.221513 + 2.714958 1.024649 + 0.954063 0.338080 + 0.407596 0.076385 + 0.163340 0.029732 + 0.036854 0.002330 + + GTH Potential information for GTH-PBE-q9 + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 3.125000 + Electronic configuration (s p d ...): 3 6 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.400000 -3.363552 -1.086530 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.305318 17.850623 -5.622649 + -5.622649 7.258808 + 1 0.316484 7.333780 -2.460945 + -2.460945 2.911829 + + 4. Atomic kind: F Number of atoms: 10 + + Orbital Basis Set DZVP-MOLOPT-SR-GTH + + Number of orbital shell sets: 1 + Number of orbital shells: 5 + Number of primitive Cartesian functions: 5 + Number of Cartesian basis functions: 14 + Number of spherical basis functions: 13 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 13.701521 0.466640 + 5.098269 0.275181 + 1.837941 -0.385817 + 0.631759 -0.323188 + 0.202027 -0.041057 + + 1 2 3s 13.701521 0.812914 + 5.098269 0.409868 + 1.837941 -0.484144 + 0.631759 -0.510807 + 0.202027 0.323394 + + 1 3 3px 13.701521 -2.132362 + 5.098269 -1.951997 + 1.837941 -1.094976 + 0.631759 -0.344511 + 0.202027 -0.046836 + 1 3 3py 13.701521 -2.132362 + 5.098269 -1.951997 + 1.837941 -1.094976 + 0.631759 -0.344511 + 0.202027 -0.046836 + 1 3 3pz 13.701521 -2.132362 + 5.098269 -1.951997 + 1.837941 -1.094976 + 0.631759 -0.344511 + 0.202027 -0.046836 + + 1 4 4px 13.701521 -2.306567 + 5.098269 -1.843421 + 1.837941 -1.245905 + 0.631759 -0.318382 + 0.202027 0.198065 + 1 4 4py 13.701521 -2.306567 + 5.098269 -1.843421 + 1.837941 -1.245905 + 0.631759 -0.318382 + 0.202027 0.198065 + 1 4 4pz 13.701521 -2.306567 + 5.098269 -1.843421 + 1.837941 -1.245905 + 0.631759 -0.318382 + 0.202027 0.198065 + + 1 5 4dx2 13.701521 1.831894 + 5.098269 1.226066 + 1.837941 1.533195 + 0.631759 0.583867 + 0.202027 -0.008805 + 1 5 4dxy 13.701521 3.172934 + 5.098269 2.123609 + 1.837941 2.655572 + 0.631759 1.011287 + 0.202027 -0.015251 + 1 5 4dxz 13.701521 3.172934 + 5.098269 2.123609 + 1.837941 2.655572 + 0.631759 1.011287 + 0.202027 -0.015251 + 1 5 4dy2 13.701521 1.831894 + 5.098269 1.226066 + 1.837941 1.533195 + 0.631759 0.583867 + 0.202027 -0.008805 + 1 5 4dyz 13.701521 3.172934 + 5.098269 2.123609 + 1.837941 2.655572 + 0.631759 1.011287 + 0.202027 -0.015251 + 1 5 4dz2 13.701521 1.831894 + 5.098269 1.226066 + 1.837941 1.533195 + 0.631759 0.583867 + 0.202027 -0.008805 + + GTH Potential information for GTH-PBE-q7 + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 10.823746 + Electronic configuration (s p d ...): 2 5 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.214930 -21.573028 3.199776 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.194684 23.743540 + 1 0.186156 + + 5. Atomic kind: Pt Number of atoms: 216 + + Orbital Basis Set DZVP-A5-Q10-323-MOL-T1-DERIVED_SET-1 + + Number of orbital shell sets: 1 + Number of orbital shells: 6 + Number of primitive Cartesian functions: 5 + Number of Cartesian basis functions: 23 + Number of spherical basis functions: 20 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 2.521825 0.177473 + 1.453920 -0.063399 + 0.614053 -0.407089 + 0.232656 0.262254 + 0.074788 0.047371 + + 1 2 3s 2.521825 -0.049056 + 1.453920 0.044904 + 0.614053 -0.009756 + 0.232656 -0.144709 + 0.074788 0.144085 + + 1 3 3px 2.521825 -0.317572 + 1.453920 0.534826 + 0.614053 -0.489458 + 0.232656 0.245631 + 0.074788 0.018221 + 1 3 3py 2.521825 -0.317572 + 1.453920 0.534826 + 0.614053 -0.489458 + 0.232656 0.245631 + 0.074788 0.018221 + 1 3 3pz 2.521825 -0.317572 + 1.453920 0.534826 + 0.614053 -0.489458 + 0.232656 0.245631 + 0.074788 0.018221 + + 1 4 4dx2 2.521825 3.008522 + 1.453920 -1.224251 + 0.614053 0.225691 + 0.232656 0.125144 + 0.074788 -0.015348 + 1 4 4dxy 2.521825 5.210912 + 1.453920 -2.120465 + 0.614053 0.390909 + 0.232656 0.216756 + 0.074788 -0.026584 + 1 4 4dxz 2.521825 5.210912 + 1.453920 -2.120465 + 0.614053 0.390909 + 0.232656 0.216756 + 0.074788 -0.026584 + 1 4 4dy2 2.521825 3.008522 + 1.453920 -1.224251 + 0.614053 0.225691 + 0.232656 0.125144 + 0.074788 -0.015348 + 1 4 4dyz 2.521825 5.210912 + 1.453920 -2.120465 + 0.614053 0.390909 + 0.232656 0.216756 + 0.074788 -0.026584 + 1 4 4dz2 2.521825 3.008522 + 1.453920 -1.224251 + 0.614053 0.225691 + 0.232656 0.125144 + 0.074788 -0.015348 + + 1 5 5dx2 2.521825 0.698026 + 1.453920 -1.511486 + 0.614053 -0.335394 + 0.232656 -0.025564 + 0.074788 -0.002699 + 1 5 5dxy 2.521825 1.209017 + 1.453920 -2.617970 + 0.614053 -0.580920 + 0.232656 -0.044277 + 0.074788 -0.004674 + 1 5 5dxz 2.521825 1.209017 + 1.453920 -2.617970 + 0.614053 -0.580920 + 0.232656 -0.044277 + 0.074788 -0.004674 + 1 5 5dy2 2.521825 0.698026 + 1.453920 -1.511486 + 0.614053 -0.335394 + 0.232656 -0.025564 + 0.074788 -0.002699 + 1 5 5dyz 2.521825 1.209017 + 1.453920 -2.617970 + 0.614053 -0.580920 + 0.232656 -0.044277 + 0.074788 -0.004674 + 1 5 5dz2 2.521825 0.698026 + 1.453920 -1.511486 + 0.614053 -0.335394 + 0.232656 -0.025564 + 0.074788 -0.002699 + + 1 6 6dx2 2.521825 0.831079 + 1.453920 -0.709226 + 0.614053 -0.137351 + 0.232656 0.068642 + 0.074788 0.011745 + 1 6 6dxy 2.521825 1.439472 + 1.453920 -1.228415 + 0.614053 -0.237899 + 0.232656 0.118891 + 0.074788 0.020343 + 1 6 6dxz 2.521825 1.439472 + 1.453920 -1.228415 + 0.614053 -0.237899 + 0.232656 0.118891 + 0.074788 0.020343 + 1 6 6dy2 2.521825 0.831079 + 1.453920 -0.709226 + 0.614053 -0.137351 + 0.232656 0.068642 + 0.074788 0.011745 + 1 6 6dyz 2.521825 1.439472 + 1.453920 -1.228415 + 0.614053 -0.237899 + 0.232656 0.118891 + 0.074788 0.020343 + 1 6 6dz2 2.521825 0.831079 + 1.453920 -0.709226 + 0.614053 -0.137351 + 0.232656 0.068642 + 0.074788 0.011745 + + GTH Potential information for GTH-PBE-q10 + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 1.317676 + Electronic configuration (s p d ...): 1 0 9 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.616000 11.313635 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.550904 4.733491 -1.784594 + -1.784594 2.303901 + 1 0.674138 2.534798 -1.778066 + -1.778066 2.103836 + 2 0.457392 -7.264011 2.558665 + 2.558665 -2.901253 + + + MOLECULE KIND INFORMATION + + + All atoms are their own molecule, skipping detailed information + + + TOTAL NUMBERS AND MAXIMUM NUMBERS + + Total number of - Atomic kinds: 5 + - Atoms: 911 + - Shell sets: 911 + - Shells: 3881 + - Primitive Cartesian functions: 4565 + - Cartesian basis functions: 10658 + - Spherical basis functions: 9765 + + Maximum angular momentum of- Orbital basis functions: 2 + - Local part of the GTH pseudopotential: 2 + - Non-local part of the GTH pseudopotential: 4 + + + MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom + + Atom Kind Element X Y Z Z(eff) Mass + + 1 1 O 8 1.576570 0.739673 7.820340 6.00 15.9994 + 2 1 O 8 11.835200 7.475810 29.696200 6.00 15.9994 + 3 1 O 8 9.359500 7.272170 34.124400 6.00 15.9994 + 4 1 O 8 12.363100 14.034000 10.669000 6.00 15.9994 + 5 1 O 8 3.359420 12.164900 3.226050 6.00 15.9994 + 6 1 O 8 6.641570 12.546300 3.836520 6.00 15.9994 + 7 1 O 8 0.092519 3.315470 5.217000 6.00 15.9994 + 8 1 O 8 14.544500 6.496500 34.099500 6.00 15.9994 + 9 1 O 8 12.049300 4.378080 29.562600 6.00 15.9994 + 10 1 O 8 2.678890 7.256230 34.716700 6.00 15.9994 + 11 1 O 8 15.586100 1.935490 29.856200 6.00 15.9994 + 12 1 O 8 11.751100 13.959400 35.543600 6.00 15.9994 + 13 1 O 8 11.722300 12.325500 30.374500 6.00 15.9994 + 14 1 O 8 15.057100 7.622570 40.395700 6.00 15.9994 + 15 1 O 8 4.557190 8.490740 1.968180 6.00 15.9994 + 16 1 O 8 10.222100 8.010250 9.120960 6.00 15.9994 + 17 1 O 8 1.660390 7.017230 28.837400 6.00 15.9994 + 18 1 O 8 5.086080 11.793400 32.851300 6.00 15.9994 + 19 1 O 8 14.504400 9.108240 3.205100 6.00 15.9994 + 20 1 O 8 10.786000 4.060460 9.273250 6.00 15.9994 + 21 1 O 8 1.972720 1.652310 35.658200 6.00 15.9994 + 22 1 O 8 2.787510 11.888700 5.678900 6.00 15.9994 + 23 1 O 8 10.899900 11.833400 10.991600 6.00 15.9994 + 24 1 O 8 12.438700 13.709600 40.412700 6.00 15.9994 + 25 1 O 8 16.350700 8.090670 35.458300 6.00 15.9994 + 26 1 O 8 8.795140 8.351390 39.880300 6.00 15.9994 + 27 1 O 8 0.459349 2.912060 11.929000 6.00 15.9994 + 28 1 O 8 5.287230 12.270100 9.827260 6.00 15.9994 + 29 1 O 8 10.806900 12.372500 38.651500 6.00 15.9994 + 30 1 O 8 12.332800 3.803250 6.542600 6.00 15.9994 + 31 1 O 8 12.665100 7.003740 36.162700 6.00 15.9994 + 32 1 O 8 6.553170 5.741240 3.423840 6.00 15.9994 + 33 1 O 8 9.137350 12.897000 5.072500 6.00 15.9994 + 34 1 O 8 5.901490 11.927400 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604 2 H 1 1.942720 4.940150 32.606200 1.00 1.0079 + 605 2 H 1 3.428920 4.837060 32.601700 1.00 1.0079 + 606 2 H 1 13.750000 10.458400 32.007200 1.00 1.0079 + 607 2 H 1 12.383200 9.831100 31.846800 1.00 1.0079 + 608 2 H 1 9.088030 14.525971 12.853400 1.00 1.0079 + 609 2 H 1 9.273670 0.657247 11.398800 1.00 1.0079 + 610 2 H 1 2.194600 10.412200 33.014500 1.00 1.0079 + 611 2 H 1 2.066830 11.425100 34.261000 1.00 1.0079 + 612 2 H 1 14.279700 4.802080 0.428670 1.00 1.0079 + 613 2 H 1 14.776200 6.314960 0.111411 1.00 1.0079 + 614 2 H 1 16.043600 14.526600 35.033600 1.00 1.0079 + 615 2 H 1 0.204307 14.256600 33.915700 1.00 1.0079 + 616 2 H 1 16.405000 8.848050 9.131940 1.00 1.0079 + 617 2 H 1 0.808403 7.766820 9.486990 1.00 1.0079 + 618 2 H 1 7.610910 12.598800 29.698700 1.00 1.0079 + 619 2 H 1 8.408860 13.190400 28.543000 1.00 1.0079 + 620 2 H 1 5.502240 4.502580 11.847000 1.00 1.0079 + 621 2 H 1 6.019180 5.531880 12.826100 1.00 1.0079 + 622 2 H 1 16.578931 1.022670 40.320000 1.00 1.0079 + 623 2 H 1 16.858900 14.448869 41.442911 1.00 1.0079 + 624 2 H 1 14.326200 11.919500 12.442100 1.00 1.0079 + 625 2 H 1 14.995400 13.344000 12.414300 1.00 1.0079 + 626 2 H 1 2.647340 11.888000 36.520800 1.00 1.0079 + 627 2 H 1 4.040740 11.840800 37.337700 1.00 1.0079 + 628 2 H 1 2.378050 6.425480 9.635700 1.00 1.0079 + 629 2 H 1 1.837080 6.475390 11.205500 1.00 1.0079 + 630 2 H 1 14.307900 0.255921 8.172180 1.00 1.0079 + 631 2 H 1 14.673800 1.503070 9.129450 1.00 1.0079 + 632 2 H 1 0.071189 3.911820 36.358800 1.00 1.0079 + 633 2 H 1 0.598292 2.620050 35.685100 1.00 1.0079 + 634 2 H 1 13.078700 6.290930 9.508160 1.00 1.0079 + 635 2 H 1 13.075900 7.747040 10.431300 1.00 1.0079 + 636 2 H 1 4.131660 8.869180 30.008000 1.00 1.0079 + 637 2 H 1 2.937740 9.877900 29.964500 1.00 1.0079 + 638 2 H 1 7.045790 1.177450 12.262100 1.00 1.0079 + 639 2 H 1 5.677690 1.743760 12.859300 1.00 1.0079 + 640 2 H 1 7.472540 9.803910 12.092000 1.00 1.0079 + 641 2 H 1 7.687640 11.345200 12.056900 1.00 1.0079 + 642 2 H 1 1.491730 11.904100 32.049800 1.00 1.0079 + 643 2 H 1 0.300610 11.559100 31.058600 1.00 1.0079 + 644 2 H 1 3.002480 6.164730 3.332710 1.00 1.0079 + 645 2 H 1 3.702530 5.207260 4.316350 1.00 1.0079 + 646 2 H 1 0.419670 4.117560 0.791447 1.00 1.0079 + 647 2 H 1 16.504600 5.400170 0.371560 1.00 1.0079 + 648 2 H 1 3.194880 3.114250 38.614700 1.00 1.0079 + 649 2 H 1 3.801070 2.139090 39.605700 1.00 1.0079 + 650 2 H 1 10.902700 1.376550 6.303120 1.00 1.0079 + 651 2 H 1 11.419400 2.558840 5.591230 1.00 1.0079 + 652 2 H 1 7.188370 13.378700 34.655100 1.00 1.0079 + 653 2 H 1 8.401510 14.265600 35.228800 1.00 1.0079 + 654 2 H 1 13.595300 4.278490 12.532200 1.00 1.0079 + 655 2 H 1 13.403300 2.782790 12.199000 1.00 1.0079 + 656 2 H 1 15.408400 12.019800 29.250500 1.00 1.0079 + 657 2 H 1 14.578400 13.059800 28.444100 1.00 1.0079 + 658 2 H 1 0.198923 6.087670 12.432900 1.00 1.0079 + 659 2 H 1 1.080250 4.690450 12.108600 1.00 1.0079 + 660 2 H 1 11.891600 10.668500 12.204700 1.00 1.0079 + 661 2 H 1 12.715300 9.296920 12.526900 1.00 1.0079 + 662 2 H 1 3.948720 4.204680 13.040100 1.00 1.0079 + 663 2 H 1 3.315280 3.220670 12.125400 1.00 1.0079 + 664 2 H 1 10.552600 0.164598 37.110700 1.00 1.0079 + 665 2 H 1 9.299840 1.163540 36.757200 1.00 1.0079 + 666 2 H 1 1.969300 5.673610 35.824700 1.00 1.0079 + 667 2 H 1 1.776000 5.608520 37.433000 1.00 1.0079 + 668 2 H 1 5.612600 0.034100 0.520326 1.00 1.0079 + 669 2 H 1 5.299830 14.275100 40.454500 1.00 1.0079 + 670 2 H 1 16.578300 3.228740 29.696200 1.00 1.0079 + 671 2 H 1 0.154118 4.306320 28.578300 1.00 1.0079 + 672 2 H 1 11.533700 9.757130 37.596700 1.00 1.0079 + 673 2 H 1 12.920100 10.154200 37.042600 1.00 1.0079 + 674 2 H 1 16.267500 11.495800 39.145700 1.00 1.0079 + 675 2 H 1 15.028500 12.252500 39.879400 1.00 1.0079 + 676 3 K 19 5.879510 0.842255 36.915600 9.00 39.0983 + 677 3 K 19 9.814040 10.248100 6.729020 9.00 39.0983 + 678 3 K 19 6.067900 6.309720 9.499110 9.00 39.0983 + 679 3 K 19 9.744240 12.984400 32.163900 9.00 39.0983 + 680 3 K 19 5.240280 10.986800 1.141990 9.00 39.0983 + 681 3 K 19 8.637650 13.949700 1.595560 9.00 39.0983 + 682 3 K 19 13.134400 7.166300 31.982100 9.00 39.0983 + 683 3 K 19 15.095800 1.808410 37.848700 9.00 39.0983 + 684 3 K 19 3.387600 2.692600 1.218670 9.00 39.0983 + 685 3 K 19 9.519850 3.848330 31.263300 9.00 39.0983 + 686 4 F 9 1.800480 2.074470 3.249820 7.00 18.9984 + 687 4 F 9 4.789870 0.945658 39.454500 7.00 18.9984 + 688 4 F 9 4.377800 6.000700 0.503892 7.00 18.9984 + 689 4 F 9 13.405000 8.003070 11.994200 7.00 18.9984 + 690 4 F 9 5.433370 1.073910 1.731260 7.00 18.9984 + 691 4 F 9 13.012200 2.166550 34.178400 7.00 18.9984 + 692 4 F 9 14.761100 9.705720 0.554613 7.00 18.9984 + 693 4 F 9 11.242900 9.854980 29.353400 7.00 18.9984 + 694 4 F 9 8.096820 1.405200 35.960600 7.00 18.9984 + 695 4 F 9 5.505590 5.331770 29.590100 7.00 18.9984 + 696 5 Pt 78 1.405730 0.811598 15.000000 10.00 195.0840 + 697 5 Pt 78 4.217180 0.811598 15.000000 10.00 195.0840 + 698 5 Pt 78 7.028640 0.811598 15.000000 10.00 195.0840 + 699 5 Pt 78 9.840100 0.811598 15.000000 10.00 195.0840 + 700 5 Pt 78 12.651600 0.811598 15.000000 10.00 195.0840 + 701 5 Pt 78 15.463000 0.811598 15.000000 10.00 195.0840 + 702 5 Pt 78 0.000000 3.246390 15.000000 10.00 195.0840 + 703 5 Pt 78 2.811460 3.246390 15.000000 10.00 195.0840 + 704 5 Pt 78 5.622910 3.246390 15.000000 10.00 195.0840 + 705 5 Pt 78 8.434370 3.246390 15.000000 10.00 195.0840 + 706 5 Pt 78 11.245800 3.246390 15.000000 10.00 195.0840 + 707 5 Pt 78 14.057300 3.246390 15.000000 10.00 195.0840 + 708 5 Pt 78 1.405730 5.681180 15.000000 10.00 195.0840 + 709 5 Pt 78 4.217180 5.681180 15.000000 10.00 195.0840 + 710 5 Pt 78 7.028640 5.681180 15.000000 10.00 195.0840 + 711 5 Pt 78 9.840100 5.681180 15.000000 10.00 195.0840 + 712 5 Pt 78 12.651600 5.681180 15.000000 10.00 195.0840 + 713 5 Pt 78 15.463000 5.681180 15.000000 10.00 195.0840 + 714 5 Pt 78 0.000000 8.115980 15.000000 10.00 195.0840 + 715 5 Pt 78 2.811460 8.115980 15.000000 10.00 195.0840 + 716 5 Pt 78 5.622910 8.115980 15.000000 10.00 195.0840 + 717 5 Pt 78 8.434370 8.115980 15.000000 10.00 195.0840 + 718 5 Pt 78 11.245800 8.115980 15.000000 10.00 195.0840 + 719 5 Pt 78 14.057300 8.115980 15.000000 10.00 195.0840 + 720 5 Pt 78 1.405730 10.550800 15.000000 10.00 195.0840 + 721 5 Pt 78 4.217180 10.550800 15.000000 10.00 195.0840 + 722 5 Pt 78 7.028640 10.550800 15.000000 10.00 195.0840 + 723 5 Pt 78 9.840100 10.550800 15.000000 10.00 195.0840 + 724 5 Pt 78 12.651600 10.550800 15.000000 10.00 195.0840 + 725 5 Pt 78 15.463000 10.550800 15.000000 10.00 195.0840 + 726 5 Pt 78 0.000000 12.985600 15.000000 10.00 195.0840 + 727 5 Pt 78 2.811460 12.985600 15.000000 10.00 195.0840 + 728 5 Pt 78 5.622910 12.985600 15.000000 10.00 195.0840 + 729 5 Pt 78 8.434370 12.985600 15.000000 10.00 195.0840 + 730 5 Pt 78 11.245800 12.985600 15.000000 10.00 195.0840 + 731 5 Pt 78 14.057300 12.985600 15.000000 10.00 195.0840 + 732 5 Pt 78 0.000000 1.623190 17.295500 10.00 195.0840 + 733 5 Pt 78 2.811460 1.623190 17.295500 10.00 195.0840 + 734 5 Pt 78 5.622910 1.623190 17.295500 10.00 195.0840 + 735 5 Pt 78 8.434370 1.623190 17.295500 10.00 195.0840 + 736 5 Pt 78 11.245800 1.623190 17.295500 10.00 195.0840 + 737 5 Pt 78 14.057300 1.623190 17.295500 10.00 195.0840 + 738 5 Pt 78 1.405730 4.057990 17.295500 10.00 195.0840 + 739 5 Pt 78 4.217180 4.057990 17.295500 10.00 195.0840 + 740 5 Pt 78 7.028640 4.057990 17.295500 10.00 195.0840 + 741 5 Pt 78 9.840100 4.057990 17.295500 10.00 195.0840 + 742 5 Pt 78 12.651600 4.057990 17.295500 10.00 195.0840 + 743 5 Pt 78 15.463000 4.057990 17.295500 10.00 195.0840 + 744 5 Pt 78 0.000000 6.492780 17.295500 10.00 195.0840 + 745 5 Pt 78 2.811460 6.492780 17.295500 10.00 195.0840 + 746 5 Pt 78 5.622910 6.492780 17.295500 10.00 195.0840 + 747 5 Pt 78 8.434370 6.492780 17.295500 10.00 195.0840 + 748 5 Pt 78 11.245800 6.492780 17.295500 10.00 195.0840 + 749 5 Pt 78 14.057300 6.492780 17.295500 10.00 195.0840 + 750 5 Pt 78 1.405730 8.927570 17.295500 10.00 195.0840 + 751 5 Pt 78 4.217180 8.927570 17.295500 10.00 195.0840 + 752 5 Pt 78 7.028640 8.927570 17.295500 10.00 195.0840 + 753 5 Pt 78 9.840100 8.927570 17.295500 10.00 195.0840 + 754 5 Pt 78 12.651600 8.927570 17.295500 10.00 195.0840 + 755 5 Pt 78 15.463000 8.927570 17.295500 10.00 195.0840 + 756 5 Pt 78 0.000000 11.362400 17.295500 10.00 195.0840 + 757 5 Pt 78 2.811460 11.362400 17.295500 10.00 195.0840 + 758 5 Pt 78 5.622910 11.362400 17.295500 10.00 195.0840 + 759 5 Pt 78 8.434370 11.362400 17.295500 10.00 195.0840 + 760 5 Pt 78 11.245800 11.362400 17.295500 10.00 195.0840 + 761 5 Pt 78 14.057300 11.362400 17.295500 10.00 195.0840 + 762 5 Pt 78 1.405730 13.797200 17.295500 10.00 195.0840 + 763 5 Pt 78 4.217180 13.797200 17.295500 10.00 195.0840 + 764 5 Pt 78 7.028640 13.797200 17.295500 10.00 195.0840 + 765 5 Pt 78 9.840100 13.797200 17.295500 10.00 195.0840 + 766 5 Pt 78 12.651600 13.797200 17.295500 10.00 195.0840 + 767 5 Pt 78 15.463000 13.797200 17.295500 10.00 195.0840 + 768 5 Pt 78 0.000000 0.000000 19.591100 10.00 195.0840 + 769 5 Pt 78 2.811460 0.000000 19.591100 10.00 195.0840 + 770 5 Pt 78 5.622910 0.000000 19.591100 10.00 195.0840 + 771 5 Pt 78 8.434370 0.000000 19.591100 10.00 195.0840 + 772 5 Pt 78 11.245800 0.000000 19.591100 10.00 195.0840 + 773 5 Pt 78 14.057300 0.000000 19.591100 10.00 195.0840 + 774 5 Pt 78 1.405730 2.434790 19.591100 10.00 195.0840 + 775 5 Pt 78 4.217180 2.434790 19.591100 10.00 195.0840 + 776 5 Pt 78 7.028640 2.434790 19.591100 10.00 195.0840 + 777 5 Pt 78 9.840100 2.434790 19.591100 10.00 195.0840 + 778 5 Pt 78 12.651600 2.434790 19.591100 10.00 195.0840 + 779 5 Pt 78 15.463000 2.434790 19.591100 10.00 195.0840 + 780 5 Pt 78 0.000000 4.869590 19.591100 10.00 195.0840 + 781 5 Pt 78 2.811460 4.869590 19.591100 10.00 195.0840 + 782 5 Pt 78 5.622910 4.869590 19.591100 10.00 195.0840 + 783 5 Pt 78 8.434370 4.869590 19.591100 10.00 195.0840 + 784 5 Pt 78 11.245800 4.869590 19.591100 10.00 195.0840 + 785 5 Pt 78 14.057300 4.869590 19.591100 10.00 195.0840 + 786 5 Pt 78 1.405730 7.304380 19.591100 10.00 195.0840 + 787 5 Pt 78 4.217180 7.304380 19.591100 10.00 195.0840 + 788 5 Pt 78 7.028640 7.304380 19.591100 10.00 195.0840 + 789 5 Pt 78 9.840100 7.304380 19.591100 10.00 195.0840 + 790 5 Pt 78 12.651600 7.304380 19.591100 10.00 195.0840 + 791 5 Pt 78 15.463000 7.304380 19.591100 10.00 195.0840 + 792 5 Pt 78 0.000000 9.739170 19.591100 10.00 195.0840 + 793 5 Pt 78 2.811460 9.739170 19.591100 10.00 195.0840 + 794 5 Pt 78 5.622910 9.739170 19.591100 10.00 195.0840 + 795 5 Pt 78 8.434370 9.739170 19.591100 10.00 195.0840 + 796 5 Pt 78 11.245800 9.739170 19.591100 10.00 195.0840 + 797 5 Pt 78 14.057300 9.739170 19.591100 10.00 195.0840 + 798 5 Pt 78 1.405730 12.174000 19.591100 10.00 195.0840 + 799 5 Pt 78 4.217180 12.174000 19.591100 10.00 195.0840 + 800 5 Pt 78 7.028640 12.174000 19.591100 10.00 195.0840 + 801 5 Pt 78 9.840100 12.174000 19.591100 10.00 195.0840 + 802 5 Pt 78 12.651600 12.174000 19.591100 10.00 195.0840 + 803 5 Pt 78 15.463000 12.174000 19.591100 10.00 195.0840 + 804 5 Pt 78 1.405730 0.811598 21.886600 10.00 195.0840 + 805 5 Pt 78 4.217180 0.811598 21.886600 10.00 195.0840 + 806 5 Pt 78 7.028640 0.811598 21.886600 10.00 195.0840 + 807 5 Pt 78 9.840100 0.811598 21.886600 10.00 195.0840 + 808 5 Pt 78 12.651600 0.811598 21.886600 10.00 195.0840 + 809 5 Pt 78 15.463000 0.811598 21.886600 10.00 195.0840 + 810 5 Pt 78 0.000000 3.246390 21.886600 10.00 195.0840 + 811 5 Pt 78 2.811460 3.246390 21.886600 10.00 195.0840 + 812 5 Pt 78 5.622910 3.246390 21.886600 10.00 195.0840 + 813 5 Pt 78 8.434370 3.246390 21.886600 10.00 195.0840 + 814 5 Pt 78 11.245800 3.246390 21.886600 10.00 195.0840 + 815 5 Pt 78 14.057300 3.246390 21.886600 10.00 195.0840 + 816 5 Pt 78 1.405730 5.681180 21.886600 10.00 195.0840 + 817 5 Pt 78 4.217180 5.681180 21.886600 10.00 195.0840 + 818 5 Pt 78 7.028640 5.681180 21.886600 10.00 195.0840 + 819 5 Pt 78 9.840100 5.681180 21.886600 10.00 195.0840 + 820 5 Pt 78 12.651600 5.681180 21.886600 10.00 195.0840 + 821 5 Pt 78 15.463000 5.681180 21.886600 10.00 195.0840 + 822 5 Pt 78 0.000000 8.115980 21.886600 10.00 195.0840 + 823 5 Pt 78 2.811460 8.115980 21.886600 10.00 195.0840 + 824 5 Pt 78 5.622910 8.115980 21.886600 10.00 195.0840 + 825 5 Pt 78 8.434370 8.115980 21.886600 10.00 195.0840 + 826 5 Pt 78 11.245800 8.115980 21.886600 10.00 195.0840 + 827 5 Pt 78 14.057300 8.115980 21.886600 10.00 195.0840 + 828 5 Pt 78 1.405730 10.550800 21.886600 10.00 195.0840 + 829 5 Pt 78 4.217180 10.550800 21.886600 10.00 195.0840 + 830 5 Pt 78 7.028640 10.550800 21.886600 10.00 195.0840 + 831 5 Pt 78 9.840100 10.550800 21.886600 10.00 195.0840 + 832 5 Pt 78 12.651600 10.550800 21.886600 10.00 195.0840 + 833 5 Pt 78 15.463000 10.550800 21.886600 10.00 195.0840 + 834 5 Pt 78 0.000000 12.985600 21.886600 10.00 195.0840 + 835 5 Pt 78 2.811460 12.985600 21.886600 10.00 195.0840 + 836 5 Pt 78 5.622910 12.985600 21.886600 10.00 195.0840 + 837 5 Pt 78 8.434370 12.985600 21.886600 10.00 195.0840 + 838 5 Pt 78 11.245800 12.985600 21.886600 10.00 195.0840 + 839 5 Pt 78 14.057300 12.985600 21.886600 10.00 195.0840 + 840 5 Pt 78 0.000000 1.623190 24.182200 10.00 195.0840 + 841 5 Pt 78 2.811460 1.623190 24.182200 10.00 195.0840 + 842 5 Pt 78 5.622910 1.623190 24.182200 10.00 195.0840 + 843 5 Pt 78 8.434370 1.623190 24.182200 10.00 195.0840 + 844 5 Pt 78 11.245800 1.623190 24.182200 10.00 195.0840 + 845 5 Pt 78 14.057300 1.623190 24.182200 10.00 195.0840 + 846 5 Pt 78 1.405730 4.057990 24.182200 10.00 195.0840 + 847 5 Pt 78 4.217180 4.057990 24.182200 10.00 195.0840 + 848 5 Pt 78 7.028640 4.057990 24.182200 10.00 195.0840 + 849 5 Pt 78 9.840100 4.057990 24.182200 10.00 195.0840 + 850 5 Pt 78 12.651600 4.057990 24.182200 10.00 195.0840 + 851 5 Pt 78 15.463000 4.057990 24.182200 10.00 195.0840 + 852 5 Pt 78 0.000000 6.492780 24.182200 10.00 195.0840 + 853 5 Pt 78 2.811460 6.492780 24.182200 10.00 195.0840 + 854 5 Pt 78 5.622910 6.492780 24.182200 10.00 195.0840 + 855 5 Pt 78 8.434370 6.492780 24.182200 10.00 195.0840 + 856 5 Pt 78 11.245800 6.492780 24.182200 10.00 195.0840 + 857 5 Pt 78 14.057300 6.492780 24.182200 10.00 195.0840 + 858 5 Pt 78 1.405730 8.927570 24.182200 10.00 195.0840 + 859 5 Pt 78 4.217180 8.927570 24.182200 10.00 195.0840 + 860 5 Pt 78 7.028640 8.927570 24.182200 10.00 195.0840 + 861 5 Pt 78 9.840100 8.927570 24.182200 10.00 195.0840 + 862 5 Pt 78 12.651600 8.927570 24.182200 10.00 195.0840 + 863 5 Pt 78 15.463000 8.927570 24.182200 10.00 195.0840 + 864 5 Pt 78 0.000000 11.362400 24.182200 10.00 195.0840 + 865 5 Pt 78 2.811460 11.362400 24.182200 10.00 195.0840 + 866 5 Pt 78 5.622910 11.362400 24.182200 10.00 195.0840 + 867 5 Pt 78 8.434370 11.362400 24.182200 10.00 195.0840 + 868 5 Pt 78 11.245800 11.362400 24.182200 10.00 195.0840 + 869 5 Pt 78 14.057300 11.362400 24.182200 10.00 195.0840 + 870 5 Pt 78 1.405730 13.797200 24.182200 10.00 195.0840 + 871 5 Pt 78 4.217180 13.797200 24.182200 10.00 195.0840 + 872 5 Pt 78 7.028640 13.797200 24.182200 10.00 195.0840 + 873 5 Pt 78 9.840100 13.797200 24.182200 10.00 195.0840 + 874 5 Pt 78 12.651600 13.797200 24.182200 10.00 195.0840 + 875 5 Pt 78 15.463000 13.797200 24.182200 10.00 195.0840 + 876 5 Pt 78 0.000000 0.000000 26.477700 10.00 195.0840 + 877 5 Pt 78 2.811460 0.000000 26.477700 10.00 195.0840 + 878 5 Pt 78 5.622910 0.000000 26.477700 10.00 195.0840 + 879 5 Pt 78 8.434370 0.000000 26.477700 10.00 195.0840 + 880 5 Pt 78 11.245800 0.000000 26.477700 10.00 195.0840 + 881 5 Pt 78 14.057300 0.000000 26.477700 10.00 195.0840 + 882 5 Pt 78 1.405730 2.434790 26.477700 10.00 195.0840 + 883 5 Pt 78 4.217180 2.434790 26.477700 10.00 195.0840 + 884 5 Pt 78 7.028640 2.434790 26.477700 10.00 195.0840 + 885 5 Pt 78 9.840100 2.434790 26.477700 10.00 195.0840 + 886 5 Pt 78 12.651600 2.434790 26.477700 10.00 195.0840 + 887 5 Pt 78 15.463000 2.434790 26.477700 10.00 195.0840 + 888 5 Pt 78 0.000000 4.869590 26.477700 10.00 195.0840 + 889 5 Pt 78 2.811460 4.869590 26.477700 10.00 195.0840 + 890 5 Pt 78 5.622910 4.869590 26.477700 10.00 195.0840 + 891 5 Pt 78 8.434370 4.869590 26.477700 10.00 195.0840 + 892 5 Pt 78 11.245800 4.869590 26.477700 10.00 195.0840 + 893 5 Pt 78 14.057300 4.869590 26.477700 10.00 195.0840 + 894 5 Pt 78 1.405730 7.304380 26.477700 10.00 195.0840 + 895 5 Pt 78 4.217180 7.304380 26.477700 10.00 195.0840 + 896 5 Pt 78 7.028640 7.304380 26.477700 10.00 195.0840 + 897 5 Pt 78 9.840100 7.304380 26.477700 10.00 195.0840 + 898 5 Pt 78 12.651600 7.304380 26.477700 10.00 195.0840 + 899 5 Pt 78 15.463000 7.304380 26.477700 10.00 195.0840 + 900 5 Pt 78 0.000000 9.739170 26.477700 10.00 195.0840 + 901 5 Pt 78 2.811460 9.739170 26.477700 10.00 195.0840 + 902 5 Pt 78 5.622910 9.739170 26.477700 10.00 195.0840 + 903 5 Pt 78 8.434370 9.739170 26.477700 10.00 195.0840 + 904 5 Pt 78 11.245800 9.739170 26.477700 10.00 195.0840 + 905 5 Pt 78 14.057300 9.739170 26.477700 10.00 195.0840 + 906 5 Pt 78 1.405730 12.174000 26.477700 10.00 195.0840 + 907 5 Pt 78 4.217180 12.174000 26.477700 10.00 195.0840 + 908 5 Pt 78 7.028640 12.174000 26.477700 10.00 195.0840 + 909 5 Pt 78 9.840100 12.174000 26.477700 10.00 195.0840 + 910 5 Pt 78 12.651600 12.174000 26.477700 10.00 195.0840 + 911 5 Pt 78 15.463000 12.174000 26.477700 10.00 195.0840 + + + + + SCF PARAMETERS Density guess: RESTART + -------------------------------------------------------- + max_scf: 500 + max_scf_history: 0 + max_diis: 4 + -------------------------------------------------------- + eps_scf: 1.00E-06 + eps_scf_history: 0.00E+00 + eps_diis: 1.00E-01 + eps_eigval: 1.00E-05 + -------------------------------------------------------- + level_shift [a.u.]: 0.00 + added MOs 500 0 + -------------------------------------------------------- + Mixing method: BROYDEN_MIXING + charge density mixing in g-space + -------------------------------------------------------- + Smear method: FERMI_DIRAC + Electronic temperature [K]: 300.0 + Electronic temperature [a.u.]: 9.50E-04 + Accuracy threshold: 1.00E-10 + -------------------------------------------------------- + No outer SCF + + PW_GRID| Information for grid number 1 + PW_GRID| Grid distributed over 64 processors + PW_GRID| Real space group dimensions 64 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 400.0 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -144 143 Points: 288 + PW_GRID| Bounds 2 -128 127 Points: 256 + PW_GRID| Bounds 3 -360 359 Points: 720 + PW_GRID| Volume element (a.u.^3) 0.1299E-02 Volume (a.u.^3) 68980.1670 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 829440.0 829440 829440 + PW_GRID| G-Rays 2880.0 2880 2880 + PW_GRID| Real Space Points 829440.0 921600 737280 + + PW_GRID| Information for grid number 2 + PW_GRID| Number of the reference grid 1 + PW_GRID| Grid distributed over 64 processors + PW_GRID| Real space group dimensions 64 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 133.3 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -90 89 Points: 180 + PW_GRID| Bounds 2 -72 71 Points: 144 + PW_GRID| Bounds 3 -216 215 Points: 432 + PW_GRID| Volume element (a.u.^3) 0.6160E-02 Volume (a.u.^3) 68980.1670 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 174960.0 232020 165600 + PW_GRID| G-Rays 972.0 1289 920 + PW_GRID| Real Space Points 174960.0 186624 124416 + + PW_GRID| Information for grid number 3 + PW_GRID| Number of the reference grid 1 + PW_GRID| Grid distributed over 64 processors + PW_GRID| Real space group dimensions 64 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 44.4 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -48 47 Points: 96 + PW_GRID| Bounds 2 -45 44 Points: 90 + PW_GRID| Bounds 3 -120 119 Points: 240 + PW_GRID| Volume element (a.u.^3) 0.3327E-01 Volume (a.u.^3) 68980.1670 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 32400.0 32736 32064 + PW_GRID| G-Rays 337.5 341 334 + PW_GRID| Real Space Points 32400.0 43200 21600 + + PW_GRID| Information for grid number 4 + PW_GRID| Number of the reference grid 1 + PW_GRID| Grid distributed over 64 processors + PW_GRID| Real space group dimensions 8 8 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 14.8 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -30 29 Points: 60 + PW_GRID| Bounds 2 -24 23 Points: 48 + PW_GRID| Bounds 3 -67 67 Points: 135 + PW_GRID| Volume element (a.u.^3) 0.1774 Volume (a.u.^3) 68980.1670 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 6075.0 6840 5400 + PW_GRID| G-Rays 101.2 114 90 + PW_GRID| Real Space Points 6075.0 6480 5670 + + PW_GRID| Information for grid number 5 + PW_GRID| Number of the reference grid 1 + PW_GRID| Grid distributed over 64 processors + PW_GRID| Real space group dimensions 8 8 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 4.9 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -16 15 Points: 32 + PW_GRID| Bounds 2 -13 13 Points: 27 + PW_GRID| Bounds 3 -40 39 Points: 80 + PW_GRID| Volume element (a.u.^3) 0.9980 Volume (a.u.^3) 68980.1670 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 1080.0 1248 896 + PW_GRID| G-Rays 33.8 39 28 + PW_GRID| Real Space Points 1080.0 1280 960 + + POISSON| Solver PERIODIC + POISSON| Periodicity XYZ + + RS_GRID| Information for grid number 1 + RS_GRID| Bounds 1 -144 143 Points: 288 + RS_GRID| Bounds 2 -128 127 Points: 256 + RS_GRID| Bounds 3 -360 359 Points: 720 + RS_GRID| Real space distribution over 4 groups + RS_GRID| Real space distribution along direction 1 + RS_GRID| Border size 48 + RS_GRID| Real space distribution over 16 groups + RS_GRID| Real space distribution along direction 3 + RS_GRID| Border size 48 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 168.0 168 168 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 141.0 141 141 + + RS_GRID| Information for grid number 2 + RS_GRID| Bounds 1 -90 89 Points: 180 + RS_GRID| Bounds 2 -72 71 Points: 144 + RS_GRID| Bounds 3 -216 215 Points: 432 + RS_GRID| Real space distribution over 4 groups + RS_GRID| Real space distribution along direction 1 + RS_GRID| Border size 30 + RS_GRID| Real space distribution over 16 groups + RS_GRID| Real space distribution along direction 3 + RS_GRID| Border size 30 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 105.0 105 105 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 87.0 87 87 + + RS_GRID| Information for grid number 3 + RS_GRID| Bounds 1 -48 47 Points: 96 + RS_GRID| Bounds 2 -45 44 Points: 90 + RS_GRID| Bounds 3 -120 119 Points: 240 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 4 + RS_GRID| Bounds 1 -30 29 Points: 60 + RS_GRID| Bounds 2 -24 23 Points: 48 + RS_GRID| Bounds 3 -67 67 Points: 135 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 5 + RS_GRID| Bounds 1 -16 15 Points: 32 + RS_GRID| Bounds 2 -13 13 Points: 27 + RS_GRID| Bounds 3 -40 39 Points: 80 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + Number of electrons: 4120 + Number of occupied orbitals: 2060 + Number of molecular orbitals: 2560 + + Number of orbital functions: 9765 + Number of independent orbital functions: 9765 + + Extrapolation method: initial_guess + + + SCF WAVEFUNCTION OPTIMIZATION + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 NoMix/Diag. 0.30E+00 7.9 0.00034702 -10078.0509076694 -1.01E+04 + 2 Broy./Diag. 0.30E+00 9.6 0.00042328 -10078.0806403858 -2.97E-02 + 3 Broy./Diag. 0.30E+00 9.6 0.00038158 -10078.0817301011 -1.09E-03 + 4 Broy./Diag. 0.30E+00 9.6 0.00018040 -10078.0822668446 -5.37E-04 + 5 Broy./Diag. 0.30E+00 9.7 0.00010210 -10078.0832550102 -9.88E-04 + 6 Broy./Diag. 0.30E+00 9.7 0.00005265 -10078.0843266987 -1.07E-03 + 7 Broy./Diag. 0.30E+00 9.8 0.00002589 -10078.0846923935 -3.66E-04 + 8 Broy./Diag. 0.30E+00 9.7 0.00001450 -10078.0849742039 -2.82E-04 + 9 Broy./Diag. 0.30E+00 9.8 0.00001214 -10078.0850766972 -1.02E-04 + 10 Broy./Diag. 0.30E+00 9.9 0.00001082 -10078.0850108018 6.59E-05 + 11 Broy./Diag. 0.30E+00 9.8 0.00000332 -10078.0849390898 7.17E-05 + 12 Broy./Diag. 0.30E+00 9.8 0.00000229 -10078.0849226922 1.64E-05 + 13 Broy./Diag. 0.30E+00 9.8 0.00000390 -10078.0848923586 3.03E-05 + 14 Broy./Diag. 0.30E+00 9.8 0.00000448 -10078.0848991259 -6.77E-06 + 15 Broy./Diag. 0.30E+00 9.8 0.00000310 -10078.0848930279 6.10E-06 + 16 Broy./Diag. 0.30E+00 9.9 0.00000152 -10078.0848954813 -2.45E-06 + 17 Broy./Diag. 0.30E+00 9.8 0.00000080 -10078.0849057746 -1.03E-05 + + *** SCF run converged in 17 steps *** + + + Electronic density on regular grids: -4119.9999999999 0.0000000001 + Core density on regular grids: 4119.9999999995 -0.0000000005 + Total charge density on r-space grids: -0.0000000004 + Total charge density g-space grids: -0.0000000004 + + Overlap energy of the core charge distribution: 0.00003017450563 + Self energy of the core charge distribution: -21084.11171053912039 + Core Hamiltonian energy: 6430.90760831161060 + Hartree energy: 6599.46497687691226 + Exchange-correlation energy: -2018.11614627607128 + Dispersion energy: -6.19564199280024 + Electronic entropic energy: -0.03402232934859 + Fermi energy: 0.13380448728711 + + Total energy: -10078.08490577460543 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population Net charge + 1 O 1 6.319784 -0.319784 + 2 O 1 6.334612 -0.334612 + 3 O 1 6.306768 -0.306768 + 4 O 1 6.335828 -0.335828 + 5 O 1 6.307441 -0.307441 + 6 O 1 6.318290 -0.318290 + 7 O 1 6.329056 -0.329056 + 8 O 1 6.312687 -0.312687 + 9 O 1 6.330634 -0.330634 + 10 O 1 6.281133 -0.281133 + 11 O 1 6.330991 -0.330991 + 12 O 1 6.334124 -0.334124 + 13 O 1 6.302537 -0.302537 + 14 O 1 6.369292 -0.369292 + 15 O 1 6.283825 -0.283825 + 16 O 1 6.326512 -0.326512 + 17 O 1 6.264234 -0.264234 + 18 O 1 6.297409 -0.297409 + 19 O 1 6.290811 -0.290811 + 20 O 1 6.313019 -0.313019 + 21 O 1 6.310252 -0.310252 + 22 O 1 6.281813 -0.281813 + 23 O 1 6.285493 -0.285493 + 24 O 1 6.299407 -0.299407 + 25 O 1 6.255242 -0.255242 + 26 O 1 6.279533 -0.279533 + 27 O 1 6.305273 -0.305273 + 28 O 1 6.300572 -0.300572 + 29 O 1 6.298896 -0.298896 + 30 O 1 6.257620 -0.257620 + 31 O 1 6.326107 -0.326107 + 32 O 1 6.281947 -0.281947 + 33 O 1 6.303354 -0.303354 + 34 O 1 6.343075 -0.343075 + 35 O 1 6.361933 -0.361933 + 36 O 1 6.287407 -0.287407 + 37 O 1 6.271910 -0.271910 + 38 O 1 6.345720 -0.345720 + 39 O 1 6.330233 -0.330233 + 40 O 1 6.352392 -0.352392 + 41 O 1 6.302934 -0.302934 + 42 O 1 6.161975 -0.161975 + 43 O 1 6.323971 -0.323971 + 44 O 1 6.261838 -0.261838 + 45 O 1 6.322327 -0.322327 + 46 O 1 6.220489 -0.220489 + 47 O 1 6.337700 -0.337700 + 48 O 1 6.340178 -0.340178 + 49 O 1 6.252482 -0.252482 + 50 O 1 6.293233 -0.293233 + 51 O 1 6.289500 -0.289500 + 52 O 1 6.332688 -0.332688 + 53 O 1 6.257384 -0.257384 + 54 O 1 6.229015 -0.229015 + 55 O 1 6.379441 -0.379441 + 56 O 1 6.347522 -0.347522 + 57 O 1 6.303129 -0.303129 + 58 O 1 6.359229 -0.359229 + 59 O 1 6.320355 -0.320355 + 60 O 1 6.340848 -0.340848 + 61 O 1 6.301386 -0.301386 + 62 O 1 6.281559 -0.281559 + 63 O 1 6.284046 -0.284046 + 64 O 1 6.246942 -0.246942 + 65 O 1 6.316313 -0.316313 + 66 O 1 6.287322 -0.287322 + 67 O 1 6.269794 -0.269794 + 68 O 1 6.263057 -0.263057 + 69 O 1 6.301931 -0.301931 + 70 O 1 6.366155 -0.366155 + 71 O 1 6.325952 -0.325952 + 72 O 1 6.278725 -0.278725 + 73 O 1 6.286529 -0.286529 + 74 O 1 6.300429 -0.300429 + 75 O 1 6.326680 -0.326680 + 76 O 1 6.291113 -0.291113 + 77 O 1 6.275144 -0.275144 + 78 O 1 6.298747 -0.298747 + 79 O 1 6.327069 -0.327069 + 80 O 1 6.275823 -0.275823 + 81 O 1 6.341400 -0.341400 + 82 O 1 6.393101 -0.393101 + 83 O 1 6.289096 -0.289096 + 84 O 1 6.303495 -0.303495 + 85 O 1 6.245180 -0.245180 + 86 O 1 6.298841 -0.298841 + 87 O 1 6.262589 -0.262589 + 88 O 1 6.281340 -0.281340 + 89 O 1 6.326389 -0.326389 + 90 O 1 6.305330 -0.305330 + 91 O 1 6.387245 -0.387245 + 92 O 1 6.297450 -0.297450 + 93 O 1 6.345785 -0.345785 + 94 O 1 6.335657 -0.335657 + 95 O 1 6.296202 -0.296202 + 96 O 1 6.297729 -0.297729 + 97 O 1 6.264169 -0.264169 + 98 O 1 6.263541 -0.263541 + 99 O 1 6.221093 -0.221093 + 100 O 1 6.372212 -0.372212 + 101 O 1 6.327443 -0.327443 + 102 O 1 6.302692 -0.302692 + 103 O 1 6.303205 -0.303205 + 104 O 1 6.297783 -0.297783 + 105 O 1 6.355399 -0.355399 + 106 O 1 6.307232 -0.307232 + 107 O 1 6.353300 -0.353300 + 108 O 1 6.377112 -0.377112 + 109 O 1 6.265575 -0.265575 + 110 O 1 6.271762 -0.271762 + 111 O 1 6.357714 -0.357714 + 112 O 1 6.322142 -0.322142 + 113 O 1 6.287148 -0.287148 + 114 O 1 6.338672 -0.338672 + 115 O 1 6.278434 -0.278434 + 116 O 1 6.314938 -0.314938 + 117 O 1 6.282085 -0.282085 + 118 O 1 6.284493 -0.284493 + 119 O 1 6.381285 -0.381285 + 120 O 1 6.324599 -0.324599 + 121 O 1 6.358810 -0.358810 + 122 O 1 6.172977 -0.172977 + 123 O 1 6.270766 -0.270766 + 124 O 1 6.247449 -0.247449 + 125 O 1 6.323027 -0.323027 + 126 O 1 6.299351 -0.299351 + 127 O 1 6.320231 -0.320231 + 128 O 1 6.384581 -0.384581 + 129 O 1 6.392351 -0.392351 + 130 O 1 6.209770 -0.209770 + 131 O 1 6.305770 -0.305770 + 132 O 1 6.298244 -0.298244 + 133 O 1 6.286306 -0.286306 + 134 O 1 6.282004 -0.282004 + 135 O 1 6.320343 -0.320343 + 136 O 1 6.360971 -0.360971 + 137 O 1 6.282962 -0.282962 + 138 O 1 6.337458 -0.337458 + 139 O 1 6.298577 -0.298577 + 140 O 1 6.367304 -0.367304 + 141 O 1 6.266504 -0.266504 + 142 O 1 6.276406 -0.276406 + 143 O 1 6.274353 -0.274353 + 144 O 1 6.355091 -0.355091 + 145 O 1 6.292991 -0.292991 + 146 O 1 6.258616 -0.258616 + 147 O 1 6.339890 -0.339890 + 148 O 1 6.256166 -0.256166 + 149 O 1 6.258834 -0.258834 + 150 O 1 6.161828 -0.161828 + 151 O 1 6.292046 -0.292046 + 152 O 1 6.351792 -0.351792 + 153 O 1 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-0.086506 + 719 Pt 5 10.035900 -0.035900 + 720 Pt 5 10.117068 -0.117068 + 721 Pt 5 9.987527 0.012473 + 722 Pt 5 9.967715 0.032285 + 723 Pt 5 10.049919 -0.049919 + 724 Pt 5 9.947530 0.052470 + 725 Pt 5 10.056450 -0.056450 + 726 Pt 5 10.038532 -0.038532 + 727 Pt 5 10.074438 -0.074438 + 728 Pt 5 10.133127 -0.133127 + 729 Pt 5 10.084233 -0.084233 + 730 Pt 5 10.060475 -0.060475 + 731 Pt 5 9.993351 0.006649 + 732 Pt 5 9.976606 0.023394 + 733 Pt 5 9.971176 0.028824 + 734 Pt 5 9.973077 0.026923 + 735 Pt 5 9.973295 0.026705 + 736 Pt 5 9.975698 0.024302 + 737 Pt 5 9.973465 0.026535 + 738 Pt 5 9.969780 0.030220 + 739 Pt 5 9.970081 0.029919 + 740 Pt 5 9.980141 0.019859 + 741 Pt 5 9.976924 0.023076 + 742 Pt 5 9.980605 0.019395 + 743 Pt 5 9.975729 0.024271 + 744 Pt 5 9.979355 0.020645 + 745 Pt 5 9.972089 0.027911 + 746 Pt 5 9.977234 0.022766 + 747 Pt 5 9.970805 0.029195 + 748 Pt 5 9.979575 0.020425 + 749 Pt 5 9.974112 0.025888 + 750 Pt 5 9.974867 0.025133 + 751 Pt 5 9.980134 0.019866 + 752 Pt 5 9.971739 0.028261 + 753 Pt 5 9.978268 0.021732 + 754 Pt 5 9.979768 0.020232 + 755 Pt 5 9.974037 0.025963 + 756 Pt 5 9.968243 0.031757 + 757 Pt 5 9.972377 0.027623 + 758 Pt 5 9.969275 0.030725 + 759 Pt 5 9.977778 0.022222 + 760 Pt 5 9.981961 0.018039 + 761 Pt 5 9.973315 0.026685 + 762 Pt 5 9.974138 0.025862 + 763 Pt 5 9.973516 0.026484 + 764 Pt 5 9.971817 0.028183 + 765 Pt 5 9.980568 0.019432 + 766 Pt 5 9.971823 0.028177 + 767 Pt 5 9.979296 0.020704 + 768 Pt 5 9.980521 0.019479 + 769 Pt 5 9.979778 0.020222 + 770 Pt 5 9.978862 0.021138 + 771 Pt 5 9.982444 0.017556 + 772 Pt 5 9.981585 0.018415 + 773 Pt 5 9.982927 0.017073 + 774 Pt 5 9.980101 0.019899 + 775 Pt 5 9.979316 0.020684 + 776 Pt 5 9.979278 0.020722 + 777 Pt 5 9.978457 0.021543 + 778 Pt 5 9.980500 0.019500 + 779 Pt 5 9.979920 0.020080 + 780 Pt 5 9.981832 0.018168 + 781 Pt 5 9.981859 0.018141 + 782 Pt 5 9.984205 0.015795 + 783 Pt 5 9.976409 0.023591 + 784 Pt 5 9.988082 0.011918 + 785 Pt 5 9.978690 0.021310 + 786 Pt 5 9.981412 0.018588 + 787 Pt 5 9.984314 0.015686 + 788 Pt 5 9.981837 0.018163 + 789 Pt 5 9.983149 0.016851 + 790 Pt 5 9.980353 0.019647 + 791 Pt 5 9.985661 0.014339 + 792 Pt 5 9.978268 0.021732 + 793 Pt 5 9.978685 0.021315 + 794 Pt 5 9.978257 0.021743 + 795 Pt 5 9.976765 0.023235 + 796 Pt 5 9.978152 0.021848 + 797 Pt 5 9.980491 0.019509 + 798 Pt 5 9.982416 0.017584 + 799 Pt 5 9.983126 0.016874 + 800 Pt 5 9.983599 0.016401 + 801 Pt 5 9.984495 0.015505 + 802 Pt 5 9.976609 0.023391 + 803 Pt 5 9.986185 0.013815 + 804 Pt 5 9.980106 0.019894 + 805 Pt 5 9.978400 0.021600 + 806 Pt 5 9.978248 0.021752 + 807 Pt 5 9.979756 0.020244 + 808 Pt 5 9.978166 0.021834 + 809 Pt 5 9.978268 0.021732 + 810 Pt 5 9.982188 0.017812 + 811 Pt 5 9.980784 0.019216 + 812 Pt 5 9.981146 0.018854 + 813 Pt 5 9.979820 0.020180 + 814 Pt 5 9.982343 0.017657 + 815 Pt 5 9.978783 0.021217 + 816 Pt 5 9.981471 0.018529 + 817 Pt 5 9.982952 0.017048 + 818 Pt 5 9.978956 0.021044 + 819 Pt 5 9.982743 0.017257 + 820 Pt 5 9.983311 0.016689 + 821 Pt 5 9.981341 0.018659 + 822 Pt 5 9.983096 0.016904 + 823 Pt 5 9.979809 0.020191 + 824 Pt 5 9.982116 0.017884 + 825 Pt 5 9.979109 0.020891 + 826 Pt 5 9.983725 0.016275 + 827 Pt 5 9.980046 0.019954 + 828 Pt 5 9.982383 0.017617 + 829 Pt 5 9.979041 0.020959 + 830 Pt 5 9.981400 0.018600 + 831 Pt 5 9.977996 0.022004 + 832 Pt 5 9.979324 0.020676 + 833 Pt 5 9.979281 0.020719 + 834 Pt 5 9.983670 0.016330 + 835 Pt 5 9.981480 0.018520 + 836 Pt 5 9.981524 0.018476 + 837 Pt 5 9.987313 0.012687 + 838 Pt 5 9.980305 0.019695 + 839 Pt 5 9.986957 0.013043 + 840 Pt 5 9.975770 0.024230 + 841 Pt 5 9.977320 0.022680 + 842 Pt 5 9.975120 0.024880 + 843 Pt 5 9.971377 0.028623 + 844 Pt 5 9.976833 0.023167 + 845 Pt 5 9.974182 0.025818 + 846 Pt 5 9.975656 0.024344 + 847 Pt 5 9.977273 0.022727 + 848 Pt 5 9.970809 0.029191 + 849 Pt 5 9.972968 0.027032 + 850 Pt 5 9.975176 0.024824 + 851 Pt 5 9.978098 0.021902 + 852 Pt 5 9.974056 0.025944 + 853 Pt 5 9.978318 0.021682 + 854 Pt 5 9.977058 0.022942 + 855 Pt 5 9.975285 0.024715 + 856 Pt 5 9.976826 0.023174 + 857 Pt 5 9.973390 0.026610 + 858 Pt 5 9.975154 0.024846 + 859 Pt 5 9.977771 0.022229 + 860 Pt 5 9.969874 0.030126 + 861 Pt 5 9.972342 0.027658 + 862 Pt 5 9.975757 0.024243 + 863 Pt 5 9.977257 0.022743 + 864 Pt 5 9.974317 0.025683 + 865 Pt 5 9.976067 0.023933 + 866 Pt 5 9.975256 0.024744 + 867 Pt 5 9.977731 0.022269 + 868 Pt 5 9.970335 0.029665 + 869 Pt 5 9.976432 0.023568 + 870 Pt 5 9.978143 0.021857 + 871 Pt 5 9.976367 0.023633 + 872 Pt 5 9.975990 0.024010 + 873 Pt 5 9.976374 0.023626 + 874 Pt 5 9.981080 0.018920 + 875 Pt 5 9.975437 0.024563 + 876 Pt 5 10.090280 -0.090280 + 877 Pt 5 9.987305 0.012695 + 878 Pt 5 10.123008 -0.123008 + 879 Pt 5 10.155537 -0.155537 + 880 Pt 5 9.951249 0.048751 + 881 Pt 5 10.119922 -0.119922 + 882 Pt 5 10.035876 -0.035876 + 883 Pt 5 10.046441 -0.046441 + 884 Pt 5 10.099727 -0.099727 + 885 Pt 5 10.058057 -0.058057 + 886 Pt 5 10.057517 -0.057517 + 887 Pt 5 10.052604 -0.052604 + 888 Pt 5 10.158953 -0.158953 + 889 Pt 5 9.993248 0.006752 + 890 Pt 5 10.040340 -0.040340 + 891 Pt 5 10.171407 -0.171407 + 892 Pt 5 10.162370 -0.162370 + 893 Pt 5 10.067783 -0.067783 + 894 Pt 5 9.978883 0.021117 + 895 Pt 5 10.056348 -0.056348 + 896 Pt 5 9.978689 0.021311 + 897 Pt 5 10.124281 -0.124281 + 898 Pt 5 10.130927 -0.130927 + 899 Pt 5 9.985883 0.014117 + 900 Pt 5 10.146907 -0.146907 + 901 Pt 5 10.051683 -0.051683 + 902 Pt 5 10.049995 -0.049995 + 903 Pt 5 10.000541 -0.000541 + 904 Pt 5 10.030030 -0.030030 + 905 Pt 5 9.979003 0.020997 + 906 Pt 5 10.079046 -0.079046 + 907 Pt 5 10.150007 -0.150007 + 908 Pt 5 10.118292 -0.118292 + 909 Pt 5 10.071764 -0.071764 + 910 Pt 5 10.059688 -0.059688 + 911 Pt 5 10.158112 -0.158112 + # Total charge 4120.000000 0.000000 + + !-----------------------------------------------------------------------------! + + !-----------------------------------------------------------------------------! + Hirshfeld Charges + + #Atom Element Kind Ref Charge Population Net charge + 1 O 1 6.000 7.179 -1.179 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10.000 9.990 0.010 + 741 Pt 5 10.000 9.989 0.011 + 742 Pt 5 10.000 9.991 0.009 + 743 Pt 5 10.000 9.986 0.014 + 744 Pt 5 10.000 9.985 0.015 + 745 Pt 5 10.000 9.987 0.013 + 746 Pt 5 10.000 9.985 0.015 + 747 Pt 5 10.000 9.986 0.014 + 748 Pt 5 10.000 9.988 0.012 + 749 Pt 5 10.000 9.987 0.013 + 750 Pt 5 10.000 9.984 0.016 + 751 Pt 5 10.000 9.986 0.014 + 752 Pt 5 10.000 9.986 0.014 + 753 Pt 5 10.000 9.984 0.016 + 754 Pt 5 10.000 9.989 0.011 + 755 Pt 5 10.000 9.984 0.016 + 756 Pt 5 10.000 9.984 0.016 + 757 Pt 5 10.000 9.986 0.014 + 758 Pt 5 10.000 9.986 0.014 + 759 Pt 5 10.000 9.988 0.012 + 760 Pt 5 10.000 9.988 0.012 + 761 Pt 5 10.000 9.987 0.013 + 762 Pt 5 10.000 9.985 0.015 + 763 Pt 5 10.000 9.988 0.012 + 764 Pt 5 10.000 9.984 0.016 + 765 Pt 5 10.000 9.985 0.015 + 766 Pt 5 10.000 9.985 0.015 + 767 Pt 5 10.000 9.986 0.014 + 768 Pt 5 10.000 9.997 0.003 + 769 Pt 5 10.000 9.997 0.003 + 770 Pt 5 10.000 9.996 0.004 + 771 Pt 5 10.000 9.998 0.002 + 772 Pt 5 10.000 9.998 0.002 + 773 Pt 5 10.000 9.998 0.002 + 774 Pt 5 10.000 9.997 0.003 + 775 Pt 5 10.000 9.997 0.003 + 776 Pt 5 10.000 9.997 0.003 + 777 Pt 5 10.000 9.996 0.004 + 778 Pt 5 10.000 9.997 0.003 + 779 Pt 5 10.000 9.997 0.003 + 780 Pt 5 10.000 9.998 0.002 + 781 Pt 5 10.000 9.998 0.002 + 782 Pt 5 10.000 9.999 0.001 + 783 Pt 5 10.000 9.995 0.005 + 784 Pt 5 10.000 10.000 -0.000 + 785 Pt 5 10.000 9.997 0.003 + 786 Pt 5 10.000 9.998 0.002 + 787 Pt 5 10.000 9.999 0.001 + 788 Pt 5 10.000 9.997 0.003 + 789 Pt 5 10.000 9.998 0.002 + 790 Pt 5 10.000 9.997 0.003 + 791 Pt 5 10.000 9.999 0.001 + 792 Pt 5 10.000 9.996 0.004 + 793 Pt 5 10.000 9.996 0.004 + 794 Pt 5 10.000 9.996 0.004 + 795 Pt 5 10.000 9.996 0.004 + 796 Pt 5 10.000 9.996 0.004 + 797 Pt 5 10.000 9.997 0.003 + 798 Pt 5 10.000 9.998 0.002 + 799 Pt 5 10.000 9.998 0.002 + 800 Pt 5 10.000 9.999 0.001 + 801 Pt 5 10.000 9.999 0.001 + 802 Pt 5 10.000 9.995 0.005 + 803 Pt 5 10.000 10.000 -0.000 + 804 Pt 5 10.000 9.997 0.003 + 805 Pt 5 10.000 9.996 0.004 + 806 Pt 5 10.000 9.996 0.004 + 807 Pt 5 10.000 9.996 0.004 + 808 Pt 5 10.000 9.996 0.004 + 809 Pt 5 10.000 9.997 0.003 + 810 Pt 5 10.000 9.998 0.002 + 811 Pt 5 10.000 9.997 0.003 + 812 Pt 5 10.000 9.998 0.002 + 813 Pt 5 10.000 9.997 0.003 + 814 Pt 5 10.000 9.998 0.002 + 815 Pt 5 10.000 9.997 0.003 + 816 Pt 5 10.000 9.998 0.002 + 817 Pt 5 10.000 9.998 0.002 + 818 Pt 5 10.000 9.996 0.004 + 819 Pt 5 10.000 9.998 0.002 + 820 Pt 5 10.000 9.998 0.002 + 821 Pt 5 10.000 9.997 0.003 + 822 Pt 5 10.000 9.999 0.001 + 823 Pt 5 10.000 9.997 0.003 + 824 Pt 5 10.000 9.998 0.002 + 825 Pt 5 10.000 9.997 0.003 + 826 Pt 5 10.000 9.999 0.001 + 827 Pt 5 10.000 9.997 0.003 + 828 Pt 5 10.000 9.998 0.002 + 829 Pt 5 10.000 9.997 0.003 + 830 Pt 5 10.000 9.997 0.003 + 831 Pt 5 10.000 9.996 0.004 + 832 Pt 5 10.000 9.997 0.003 + 833 Pt 5 10.000 9.996 0.004 + 834 Pt 5 10.000 9.999 0.001 + 835 Pt 5 10.000 9.998 0.002 + 836 Pt 5 10.000 9.998 0.002 + 837 Pt 5 10.000 10.000 -0.000 + 838 Pt 5 10.000 9.997 0.003 + 839 Pt 5 10.000 10.000 -0.000 + 840 Pt 5 10.000 9.985 0.015 + 841 Pt 5 10.000 9.986 0.014 + 842 Pt 5 10.000 9.985 0.015 + 843 Pt 5 10.000 9.985 0.015 + 844 Pt 5 10.000 9.987 0.013 + 845 Pt 5 10.000 9.985 0.015 + 846 Pt 5 10.000 9.986 0.014 + 847 Pt 5 10.000 9.989 0.011 + 848 Pt 5 10.000 9.987 0.013 + 849 Pt 5 10.000 9.987 0.013 + 850 Pt 5 10.000 9.986 0.014 + 851 Pt 5 10.000 9.987 0.013 + 852 Pt 5 10.000 9.990 0.010 + 853 Pt 5 10.000 9.988 0.012 + 854 Pt 5 10.000 9.987 0.013 + 855 Pt 5 10.000 9.988 0.012 + 856 Pt 5 10.000 9.985 0.015 + 857 Pt 5 10.000 9.987 0.013 + 858 Pt 5 10.000 9.988 0.012 + 859 Pt 5 10.000 9.984 0.016 + 860 Pt 5 10.000 9.986 0.014 + 861 Pt 5 10.000 9.988 0.012 + 862 Pt 5 10.000 9.990 0.010 + 863 Pt 5 10.000 9.989 0.011 + 864 Pt 5 10.000 9.987 0.013 + 865 Pt 5 10.000 9.985 0.015 + 866 Pt 5 10.000 9.987 0.013 + 867 Pt 5 10.000 9.986 0.014 + 868 Pt 5 10.000 9.985 0.015 + 869 Pt 5 10.000 9.988 0.012 + 870 Pt 5 10.000 9.987 0.013 + 871 Pt 5 10.000 9.988 0.012 + 872 Pt 5 10.000 9.987 0.013 + 873 Pt 5 10.000 9.988 0.012 + 874 Pt 5 10.000 9.989 0.011 + 875 Pt 5 10.000 9.985 0.015 + 876 Pt 5 10.000 10.205 -0.205 + 877 Pt 5 10.000 10.162 -0.162 + 878 Pt 5 10.000 10.230 -0.230 + 879 Pt 5 10.000 10.315 -0.315 + 880 Pt 5 10.000 10.159 -0.159 + 881 Pt 5 10.000 10.239 -0.239 + 882 Pt 5 10.000 10.138 -0.138 + 883 Pt 5 10.000 10.164 -0.164 + 884 Pt 5 10.000 10.245 -0.245 + 885 Pt 5 10.000 10.148 -0.148 + 886 Pt 5 10.000 10.149 -0.149 + 887 Pt 5 10.000 10.132 -0.132 + 888 Pt 5 10.000 10.321 -0.321 + 889 Pt 5 10.000 10.199 -0.199 + 890 Pt 5 10.000 10.180 -0.180 + 891 Pt 5 10.000 10.312 -0.312 + 892 Pt 5 10.000 10.297 -0.297 + 893 Pt 5 10.000 10.166 -0.166 + 894 Pt 5 10.000 10.156 -0.156 + 895 Pt 5 10.000 10.147 -0.147 + 896 Pt 5 10.000 10.176 -0.176 + 897 Pt 5 10.000 10.288 -0.288 + 898 Pt 5 10.000 10.260 -0.260 + 899 Pt 5 10.000 10.159 -0.159 + 900 Pt 5 10.000 10.296 -0.296 + 901 Pt 5 10.000 10.125 -0.125 + 902 Pt 5 10.000 10.118 -0.118 + 903 Pt 5 10.000 10.170 -0.170 + 904 Pt 5 10.000 10.165 -0.165 + 905 Pt 5 10.000 10.185 -0.185 + 906 Pt 5 10.000 10.181 -0.181 + 907 Pt 5 10.000 10.254 -0.254 + 908 Pt 5 10.000 10.221 -0.221 + 909 Pt 5 10.000 10.189 -0.189 + 910 Pt 5 10.000 10.187 -0.187 + 911 Pt 5 10.000 10.331 -0.331 + + Total Charge -0.000 + !-----------------------------------------------------------------------------! + + LOCALIZE| The spread relative to a set of orbitals is computed + LOCALIZE| Orbitals to be localized: All orbitals + LOCALIZE| If fractional occupation, fully occupied MOs are those + within occupation tolerance of 0.00000001 + LOCALIZE| Spread defined by the Berry phase operator + LOCALIZE| Optimal unitary transformation generated by Jacobi algorithm + + Restart file not available filename= + + LOCALIZATION| The orbitals to be localized are read from localization restart file. + + LOCALIZATION| Spin 1 The first 1952 occupied orbitals are localized, + with energies from -1.027362 to 0.115316 [a.u.]. + + LOCALIZATION| Computing localization properties for OCCUPIED ORBITALS. Spin: 1 + Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2) + Initial Spread (Berry) : 695961.3332530273 236394.0687350542 + Localization by iterative distributed Jacobi rotation + Iteration Functional Tolerance Time + 100 15622.6310679906 0.1800E+02 2.575 + 200 15594.9182855879 0.7646E+01 2.575 + 300 15588.8146656634 0.4462E+01 2.575 + 400 15588.0458384547 0.6350E+00 2.570 + 500 15587.2973552784 0.1468E+02 2.619 + 600 15583.2230017911 0.9795E+01 2.579 + 700 15582.6940073521 0.9151E+00 2.571 + 800 15582.6901239297 0.1676E+00 2.567 + 900 15582.6899896284 0.3015E-01 2.569 + Localization for spin 1 converged in 964 iterations + Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2) + Total Spread (Berry) : 16933.4425213692 15582.6899855679 + + LOCALIZATION| Write restart file for the localized MOS : cp2k-LOC_HOMO-1_0.wfn + + + ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -10078.084930093202274 + + + ATOMIC FORCES in [a.u.] + + # Atom Kind Element X Y Z + 1 1 O -0.00825508 0.00496176 0.03050074 + 2 1 O 0.00611818 0.00647242 0.00302101 + 3 1 O 0.00226716 -0.00007288 -0.00335215 + 4 1 O 0.03926758 0.02019808 -0.00814426 + 5 1 O 0.00060381 -0.00921944 -0.00028505 + 6 1 O 0.00219296 0.01451143 -0.00079798 + 7 1 O -0.01441892 0.00581960 0.01641871 + 8 1 O 0.00761687 0.01390865 0.01343578 + 9 1 O 0.00779200 -0.02264337 0.00966924 + 10 1 O -0.01724079 -0.00365365 -0.00308399 + 11 1 O 0.00736158 -0.03383935 -0.01413412 + 12 1 O -0.01120751 0.03290218 -0.00750647 + 13 1 O -0.01651543 -0.00657838 -0.00460448 + 14 1 O -0.01689763 -0.01051560 -0.01377094 + 15 1 O 0.01649412 0.01117787 -0.00287830 + 16 1 O 0.02581954 -0.00638502 -0.01421790 + 17 1 O 0.00084952 0.02244555 0.02542379 + 18 1 O -0.00785708 0.01195876 0.00466044 + 19 1 O -0.00053567 0.01186903 -0.00362533 + 20 1 O 0.02254802 0.00171536 0.00190813 + 21 1 O 0.02601313 0.01190188 -0.00450497 + 22 1 O 0.00114282 -0.02857151 0.01374429 + 23 1 O -0.01545109 -0.00095382 0.02908946 + 24 1 O -0.01441163 0.01625588 -0.01231081 + 25 1 O -0.00651954 -0.00119288 0.03168295 + 26 1 O 0.01059252 0.00089686 0.00788543 + 27 1 O -0.01396662 0.01125419 -0.00670432 + 28 1 O -0.01706259 -0.01569736 -0.00884678 + 29 1 O -0.02153125 0.03430611 0.00751129 + 30 1 O -0.04064565 0.00303044 0.02051994 + 31 1 O 0.00201431 -0.01330501 -0.00210736 + 32 1 O -0.01214045 0.01097498 -0.01393108 + 33 1 O 0.01972892 -0.01798389 -0.02527247 + 34 1 O -0.01101022 0.01373957 -0.00679939 + 35 1 O 0.00071645 -0.00378316 0.04187863 + 36 1 O -0.01625758 0.03188479 0.02550370 + 37 1 O -0.00260855 0.02647270 0.00946497 + 38 1 O 0.02282239 0.01267224 -0.00879164 + 39 1 O 0.00747406 -0.00393225 -0.01779953 + 40 1 O 0.01367488 -0.01249473 -0.00317793 + 41 1 O -0.01002275 0.00640826 0.00164602 + 42 1 O 0.04064085 -0.03025547 -0.02642367 + 43 1 O 0.00256241 0.00066101 0.01138935 + 44 1 O -0.00129415 0.02810473 0.01376877 + 45 1 O 0.01194761 0.00574601 0.00991138 + 46 1 O -0.03098025 0.00423958 -0.04834679 + 47 1 O 0.00877238 -0.01006378 0.00123843 + 48 1 O 0.00862499 -0.01495534 -0.01315743 + 49 1 O -0.00062117 -0.00116848 0.01609005 + 50 1 O -0.02305095 -0.00519462 -0.00188994 + 51 1 O -0.03412334 0.01358964 -0.00744496 + 52 1 O -0.00753996 -0.00123217 -0.01306114 + 53 1 O -0.00294924 0.01397052 0.02391674 + 54 1 O 0.00025165 0.00069198 0.00416199 + 55 1 O -0.00329688 -0.00813839 -0.00051999 + 56 1 O -0.03752194 -0.00657079 -0.00998276 + 57 1 O -0.02377586 0.05654448 -0.01193427 + 58 1 O 0.00087814 -0.00889586 0.00018138 + 59 1 O 0.01545282 0.03118521 0.01354790 + 60 1 O -0.00294054 -0.00298317 0.01430788 + 61 1 O 0.00343261 0.01653150 0.01088582 + 62 1 O 0.00597031 -0.00064148 0.01464609 + 63 1 O 0.02401395 0.00606290 -0.01518695 + 64 1 O 0.03455732 0.02097265 0.03878701 + 65 1 O -0.00383202 -0.00144824 -0.02067287 + 66 1 O -0.01387297 -0.00535664 0.00782820 + 67 1 O -0.03327128 0.02461440 0.00878750 + 68 1 O -0.03625834 -0.00788879 -0.01172758 + 69 1 O -0.02150733 -0.01422711 -0.02068805 + 70 1 O -0.00534061 -0.01621367 0.00039874 + 71 1 O 0.02657128 -0.02043363 0.00499764 + 72 1 O 0.03932139 -0.01314421 -0.00640432 + 73 1 O -0.00664133 0.00144711 0.03375618 + 74 1 O 0.02981037 -0.02000590 -0.03203532 + 75 1 O 0.01415787 -0.01115067 0.00481304 + 76 1 O -0.00381076 -0.01045800 -0.01418352 + 77 1 O -0.02804244 -0.03571569 -0.02961735 + 78 1 O 0.00068007 -0.00674843 -0.00792689 + 79 1 O -0.00272572 -0.00152086 0.00087076 + 80 1 O -0.01839617 -0.02091117 -0.01065997 + 81 1 O 0.03535134 -0.00094962 -0.00796698 + 82 1 O 0.02734849 -0.01699652 0.00421207 + 83 1 O -0.02158590 0.01075737 -0.00393233 + 84 1 O 0.00158095 -0.02784195 -0.05360502 + 85 1 O -0.01732585 -0.01556780 0.01912475 + 86 1 O -0.03627668 0.04798500 0.02558507 + 87 1 O 0.00315730 0.00408885 0.02289310 + 88 1 O -0.00422840 0.01284746 -0.01901558 + 89 1 O -0.03437128 -0.00628553 0.00373112 + 90 1 O -0.00713663 0.02389707 -0.00196384 + 91 1 O 0.00272099 -0.00982383 -0.01671569 + 92 1 O 0.02192650 0.00980536 -0.00003948 + 93 1 O 0.00502649 0.02358785 0.02908443 + 94 1 O 0.02550302 -0.01760750 -0.01987909 + 95 1 O -0.00988753 -0.00938225 -0.01125973 + 96 1 O -0.00151599 -0.00280285 -0.02467733 + 97 1 O -0.02682957 -0.02835562 -0.00770183 + 98 1 O -0.00318087 -0.02207256 -0.01717295 + 99 1 O 0.01200095 -0.02567739 0.02780520 + 100 1 O -0.00991293 0.02543612 0.00381929 + 101 1 O 0.06652087 -0.02465334 0.00398685 + 102 1 O 0.00342562 0.00834354 0.00290609 + 103 1 O 0.02579830 0.01587208 -0.01144357 + 104 1 O -0.01194629 -0.01015845 -0.00269250 + 105 1 O -0.00100135 0.00882161 -0.03499184 + 106 1 O -0.00366733 0.00752640 -0.01431245 + 107 1 O 0.01985315 -0.03427139 0.01958868 + 108 1 O 0.02522087 -0.01846562 0.00712252 + 109 1 O 0.00332450 -0.00582044 0.04001010 + 110 1 O -0.00113519 0.00859582 0.00157169 + 111 1 O -0.04211338 -0.01288588 0.01735054 + 112 1 O -0.03397342 0.03421442 0.02870834 + 113 1 O -0.01328034 -0.01819360 -0.04060757 + 114 1 O 0.01608316 0.02640861 -0.00205699 + 115 1 O 0.01027609 -0.00957767 0.02956460 + 116 1 O -0.00951374 -0.00125851 0.00517966 + 117 1 O -0.02496557 -0.00024986 0.02913419 + 118 1 O 0.03406456 0.03917138 -0.01607224 + 119 1 O 0.00831648 -0.00473153 0.01268594 + 120 1 O -0.00364859 0.01416585 0.00694149 + 121 1 O 0.01479523 0.00833711 0.02150480 + 122 1 O 0.01169628 -0.00870455 0.00628074 + 123 1 O -0.01995409 0.01482774 -0.00787701 + 124 1 O -0.05354341 -0.01525362 0.03086260 + 125 1 O 0.01250983 0.04584725 0.00494446 + 126 1 O -0.03285763 -0.00307227 -0.03084470 + 127 1 O 0.01125627 -0.00660309 0.02425145 + 128 1 O -0.02431825 -0.03153913 -0.01578398 + 129 1 O 0.01012332 0.00638956 -0.01767066 + 130 1 O -0.00178342 -0.03832947 0.01665552 + 131 1 O -0.00198164 -0.02367948 0.00282829 + 132 1 O -0.01021625 -0.01174348 0.00405100 + 133 1 O 0.03986108 0.01525853 0.02417496 + 134 1 O 0.04530200 0.00549658 -0.01656280 + 135 1 O -0.01416459 -0.02057065 -0.00614641 + 136 1 O 0.01990954 -0.01855945 0.01280713 + 137 1 O 0.00132839 0.00047443 0.00245182 + 138 1 O -0.00847835 0.01572289 0.00349119 + 139 1 O 0.02399520 -0.02153462 -0.01954566 + 140 1 O 0.02628723 -0.00352299 -0.00814245 + 141 1 O 0.00293460 0.02445488 -0.00804252 + 142 1 O 0.00877327 -0.00310484 0.00414779 + 143 1 O 0.00409190 0.00978458 0.01189463 + 144 1 O 0.03726432 -0.00665648 -0.00183234 + 145 1 O 0.00526563 -0.00171729 0.01568978 + 146 1 O -0.01875803 -0.00056446 0.00353232 + 147 1 O 0.01024916 -0.00624330 -0.00527780 + 148 1 O -0.01181867 -0.00066888 -0.00045397 + 149 1 O 0.01966580 0.02289768 0.02313697 + 150 1 O -0.01993136 -0.01378286 0.00805832 + 151 1 O -0.02543608 0.01318820 -0.02471211 + 152 1 O 0.01325306 0.00369742 -0.00904277 + 153 1 O 0.01375640 0.05486891 -0.00396302 + 154 1 O -0.03339895 0.00153098 -0.00381024 + 155 1 O -0.00023475 0.02194012 0.01521949 + 156 1 O 0.01935791 0.00660466 0.01772353 + 157 1 O 0.00002120 -0.00754529 -0.00841433 + 158 1 O 0.01247289 -0.01343262 0.11193579 + 159 1 O -0.04214715 -0.01701029 -0.01684756 + 160 1 O 0.02868330 0.03921837 -0.00944549 + 161 1 O 0.02571524 -0.00341195 0.00502466 + 162 1 O 0.01645296 0.00333150 -0.00273983 + 163 1 O 0.01135270 0.00952302 -0.00603151 + 164 1 O 0.01329110 -0.03196434 -0.00560285 + 165 1 O -0.00174027 -0.00126126 -0.01167829 + 166 1 O 0.02360701 -0.01843788 0.00942927 + 167 1 O -0.00174361 0.00629057 0.00561060 + 168 1 O 0.00427118 0.00262790 -0.01695029 + 169 1 O 0.01242557 -0.00138048 -0.02917054 + 170 1 O 0.01182076 -0.00367781 0.01254631 + 171 1 O -0.01636048 0.01109137 0.01675125 + 172 1 O -0.01267562 0.00581832 -0.00122668 + 173 1 O 0.00504970 -0.01746554 0.03047006 + 174 1 O -0.00757056 0.01889378 0.00896566 + 175 1 O 0.00007390 -0.01947658 0.01789484 + 176 1 O 0.00287337 -0.00478909 -0.02764772 + 177 1 O -0.03500231 0.00803180 0.01237148 + 178 1 O 0.03117296 -0.01691974 0.00016126 + 179 1 O -0.02149663 0.00706835 -0.00167193 + 180 1 O 0.00410012 -0.02587577 0.00870036 + 181 1 O -0.00134938 0.00567134 0.00492827 + 182 1 O -0.00033482 -0.02056986 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0.00146578 0.00331621 0.00137489 + 896 5 Pt -0.00395210 -0.00081506 0.00955388 + 897 5 Pt 0.00361154 -0.00183137 0.00221478 + 898 5 Pt -0.00357163 -0.00474056 0.00359694 + 899 5 Pt 0.00079639 -0.00462487 0.00780224 + 900 5 Pt 0.00333442 0.00248958 0.00418192 + 901 5 Pt 0.00055473 0.00129963 0.00564645 + 902 5 Pt -0.00255504 0.00216383 0.00577599 + 903 5 Pt 0.00058717 -0.00230596 0.00697602 + 904 5 Pt -0.00046844 -0.00017467 -0.00150392 + 905 5 Pt -0.00235402 0.00150397 -0.00161762 + 906 5 Pt -0.00201625 -0.00364804 0.00610753 + 907 5 Pt 0.00232287 -0.00319943 0.00782287 + 908 5 Pt -0.00298284 0.00093771 0.00681448 + 909 5 Pt 0.00184295 -0.00105312 0.00085150 + 910 5 Pt -0.00176144 -0.00004123 0.00165272 + 911 5 Pt 0.00372451 -0.00066225 -0.00083971 + SUM OF ATOMIC FORCES 0.00086442 -0.00072429 0.00531965 0.00543787 + + ------------------------------------------------------------------------------- + - - + - DBCSR STATISTICS - + - - + ------------------------------------------------------------------------------- + COUNTER TOTAL BLAS SMM ACC + flops 5 x 32 x 5 100454899200 0.0% 100.0% 0.0% + flops 5 x 32 x 13 117824636800 0.0% 100.0% 0.0% + flops 13 x 32 x 5 117824636800 0.0% 100.0% 0.0% + flops 20 x 32 x 13 125934415360 0.0% 100.0% 0.0% + flops 13 x 32 x 20 125934415360 0.0% 100.0% 0.0% + flops 13 x 32 x 13 127684761984 0.0% 100.0% 0.0% + flops 20 x 32 x 5 132806668800 0.0% 100.0% 0.0% + flops 5 x 32 x 20 132806668800 0.0% 100.0% 0.0% + flops 5 x 5 x 320 171725952000 0.0% 100.0% 0.0% + flops 5 x 13 x 320 200685721600 0.0% 100.0% 0.0% + flops 13 x 5 x 320 200869094400 0.0% 100.0% 0.0% + flops 20 x 13 x 320 214128844800 0.0% 100.0% 0.0% + flops 13 x 20 x 320 215064678400 0.0% 100.0% 0.0% + flops 13 x 13 x 320 219511152640 0.0% 100.0% 0.0% + flops 5 x 20 x 320 226224640000 0.0% 100.0% 0.0% + flops 20 x 5 x 320 226390016000 0.0% 100.0% 0.0% + flops 20 x 32 x 20 532699545600 0.0% 100.0% 0.0% + flops 20 x 20 x 320 911941632000 0.0% 100.0% 0.0% + flops inhomo. stacks 464533504000 100.0% 0.0% 0.0% + flops total 4.565046E+12 10.2% 89.8% 0.0% + flops max/rank 77.362138E+09 14.2% 85.8% 0.0% + matmuls inhomo. stacks 7851640 100.0% 0.0% 0.0% + matmuls total 252163394 3.1% 96.9% 0.0% + number of processed stacks 343244 5.5% 94.5% 0.0% + average stack size 412.8 753.5 0.0 + marketing flops 10.421756E+12 + ------------------------------------------------------------------------------- + # multiplications 26 + max memory usage/rank 932.139008E+06 + # max total images/rank 1 + # max 3D layers 1 + # MPI messages exchanged 23296 + MPI messages size (bytes): + total size 82.642592E+09 + min size 2.184448E+06 + max size 7.049392E+06 + average size 3.547501E+06 + MPI breakdown and total messages size (bytes): + size <= 128 0 0 + 128 < size <= 8192 0 0 + 8192 < size <= 32768 0 0 + 32768 < size <= 131072 0 0 + 131072 < size <= 4194304 20160 61001095680 + 4194304 < size <= 16777216 3136 21641497976 + 16777216 < size 0 0 + ------------------------------------------------------------------------------- + - - + - DBCSR MESSAGE PASSING PERFORMANCE - + - - + ------------------------------------------------------------------------------- + ROUTINE CALLS AVE VOLUME [Bytes] + MP_Group 26 + MP_Bcast 19 12. + MP_Allreduce 207 12. + MP_Alltoall 667 1805159. + MP_Wait 2080 + MP_ISend 832 1563420. + MP_IRecv 832 1563924. + MP_Memory 1762 + ------------------------------------------------------------------------------- + + MEMORY| Estimated peak process memory [MiB] 908 + + ------------------------------------------------------------------------------- + ---- MULTIGRID INFO ---- + ------------------------------------------------------------------------------- + count for grid 1: 1329888 cutoff [a.u.] 400.00 + count for grid 2: 2416419 cutoff [a.u.] 133.33 + count for grid 3: 1701806 cutoff [a.u.] 44.44 + count for grid 4: 1338902 cutoff [a.u.] 14.81 + count for grid 5: 643372 cutoff [a.u.] 4.94 + total gridlevel count : 7430387 + + ------------------------------------------------------------------------------- + - - + - MESSAGE PASSING PERFORMANCE - + - - + ------------------------------------------------------------------------------- + + ROUTINE CALLS AVE VOLUME [Bytes] + MP_Group 5 + MP_Bcast 4171 324414. + MP_Allreduce 2689 70639. + MP_Sync 6 + MP_Alltoall 487 25408838. + MP_SendRecv 121716 1677011. + MP_ISendRecv 6804 135893. + MP_Wait 8780 + MP_ISend 1672 1397005. + MP_IRecv 1672 1397005. + MP_Recv 156 2499840. + ------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + - - + - R E F E R E N C E S - + - - + ------------------------------------------------------------------------------- + + CP2K version 7.1, the CP2K developers group (2019). + CP2K is freely available from https://www.cp2k.org/ . + + Schuett, Ole; Messmer, Peter; Hutter, Juerg; VandeVondele, Joost. + Electronic Structure Calculations on Graphics Processing Units, John + Wiley & Sons, Ltd, 173-190 (2016). + GPU-Accelerated Sparse Matrix-Matrix Multiplication for + Linear Scaling Density Functional Theory. + https://dx.doi.org/10.1002/9781118670712.ch8 + + Borstnik, U; VandeVondele, J; Weber, V; Hutter, J. + PARALLEL COMPUTING, 40 (5-6), 47-58 (2014). + Sparse matrix multiplication: The distributed block-compressed sparse + row library. + https://dx.doi.org/10.1016/j.parco.2014.03.012 + + Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J. + WIREs Comput Mol Sci., 4 (1), 15-25 (2014). + CP2K: atomistic simulations of condensed matter systems. + https://dx.doi.org/10.1002/wcms.1159 + + Marek, A; Blum, V; Johanni, R; Havu, V; Lang, B; Auckenthaler, T; + Heinecke, A; Bungartz, H; Lederer, H. + Journal of Physics: Condensed Matter, 26 (21), (2014). + The ELPA library: scalable parallel eigenvalue solutions for + electronic structure + theory and computational science. + https://dx.doi.org/10.1088/0953-8984/26/21/213201 + + Grimme, S; Ehrlich, S; Goerigk, L. + JOURNAL OF COMPUTATIONAL CHEMISTRY, 32, 1456 (2011). + Effect of the damping function in dispersion corrected density functional theory. + https://dx.doi.org/10.1002/jcc.21759 + + Grimme, S; Antony, J; Ehrlich, S; Krieg, H. + JOURNAL OF CHEMICAL PHYSICS, 132 (15), 154104 (2010). + A consistent and accurate ab initio parametrization of density + functional dispersion correction (DFT-D) for the 94 elements H-Pu. + https://dx.doi.org/10.1063/1.3382344 + + VandeVondele, J; Hutter, J. + JOURNAL OF CHEMICAL PHYSICS, 127 (11), 114105 (2007). + Gaussian basis sets for accurate calculations on molecular systems in + gas and condensed phases. + https://dx.doi.org/10.1063/1.2770708 + + Krack, M. + THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005). + Pseudopotentials for H to Kr optimized for gradient-corrected + exchange-correlation functionals. + https://dx.doi.org/10.1007/s00214-005-0655-y + + VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T; + Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005). + QUICKSTEP: Fast and accurate density functional calculations using a + mixed Gaussian and plane waves approach. + https://dx.doi.org/10.1016/j.cpc.2004.12.014 + + Frigo, M; Johnson, SG. + PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005). + The design and implementation of FFTW3. + https://dx.doi.org/10.1109/JPROC.2004.840301 + + Hartwigsen, C; Goedecker, S; Hutter, J. + PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998). + Relativistic separable dual-space Gaussian pseudopotentials from H to Rn. + https://dx.doi.org/10.1103/PhysRevB.58.3641 + + Lippert, G; Hutter, J; Parrinello, M. + MOLECULAR PHYSICS, 92 (3), 477-487 (1997). + A hybrid Gaussian and plane wave density functional scheme. + https://dx.doi.org/10.1080/002689797170220 + + Perdew, JP; Burke, K; Ernzerhof, M. + PHYSICAL REVIEW LETTERS, 77 (18), 3865-3868 (1996). + Generalized gradient approximation made simple. + https://dx.doi.org/10.1103/PhysRevLett.77.3865 + + Goedecker, S; Teter, M; Hutter, J. + PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996). + Separable dual-space Gaussian pseudopotentials. + https://dx.doi.org/10.1103/PhysRevB.54.1703 + + + ------------------------------------------------------------------------------- + - - + - T I M I N G - + - - + ------------------------------------------------------------------------------- + SUBROUTINE CALLS ASD SELF TIME TOTAL TIME + MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM + CP2K 1 1.0 0.029 0.031 2670.180 2670.227 + qs_forces 1 2.0 0.001 0.001 2669.401 2669.447 + qs_energies 1 3.0 0.000 0.000 2661.226 2661.268 + scf_post_calculation_gpw 1 4.0 0.000 0.002 2488.300 2488.345 + get_localization_info 1 5.0 0.000 0.000 2487.075 2487.125 + qs_loc_driver 1 6.0 0.000 0.000 2487.075 2487.125 + optimize_loc_berry 1 7.0 0.069 0.074 2487.053 2487.097 + jacobi_rot_para 1 8.0 2081.403 2215.310 2485.333 2485.377 + mp_allgather_d23 60732 9.0 216.038 321.811 216.038 321.811 + mp_sendrecv_zm3 60732 9.0 173.619 222.717 173.619 222.717 + scf_env_do_scf 1 4.0 0.000 0.000 165.660 165.734 + scf_env_do_scf_inner_loop 17 5.0 0.001 0.003 165.654 165.728 + qs_scf_new_mos 17 6.0 0.000 0.000 84.268 84.375 + eigensolver 17 7.0 0.001 0.002 79.719 79.789 + ------------------------------------------------------------------------------- + + The number of warnings for this run is : 0 + + ------------------------------------------------------------------------------- + **** **** ****** ** PROGRAM ENDED AT 2024-11-15 09:39:25.166 + ***** ** *** *** ** PROGRAM RAN ON c53-003 + ** **** ****** PROGRAM RAN BY jxzhu + ***** ** ** ** ** PROGRAM PROCESS ID 374995 + **** ** ******* ** PROGRAM STOPPED IN /data/jxzhu/nnp/dp_workdir/feb7ecd3c8 + 91246149cf6c369e4f48b847fff05a/calc/t + ask.000.000000 diff --git a/tests/data-sample/cp2k_wannier_localization/task.001/wannier.xyz b/tests/data-sample/cp2k_wannier_localization/task.001/wannier.xyz new file mode 100644 index 00000000..e41079a0 --- /dev/null +++ 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15.88884466 14.22565508 + 1938 19.01510638 17.60978831 + 1939 13.55655193 12.40133472 + 1940 14.10895732 13.29931513 + 1941 14.35432359 12.89516469 + 1942 14.83361280 14.04865309 + 1943 20.01473262 18.35076601 + 1944 16.04013799 15.04046159 + 1945 13.48058517 12.33629527 + 1946 16.08071630 14.99865555 + 1947 16.63247143 15.06927393 + 1948 14.32705695 12.75589145 + 1949 14.04004362 12.47402104 + 1950 14.74532167 13.25258773 + 1951 15.44881652 13.83272256 + 1952 16.80711368 15.78081720 + Total 16933.442521369215582.6899855679 diff --git a/tests/test_dplr.py b/tests/test_dplr.py new file mode 100644 index 00000000..2836081f --- /dev/null +++ b/tests/test_dplr.py @@ -0,0 +1,204 @@ +# SPDX-License-Identifier: LGPL-3.0-or-later +import os +import glob +import shutil + +import unittest +from pathlib import Path +import numpy as np +from scipy import constants + +from ai2_kit.domain.dplr import dpdata_read_cp2k_dplr_data, get_sel_ids +from ai2_kit.domain.dpff import dpdata_read_cp2k_dpff_data +from ai2_kit.tool.dpdata import DpdataTool + + +class CP2kTestData: + def __init__(self): + # both dplr and dpff + self.cp2k_dir = str( + Path(__file__).parent / "data-sample/cp2k_nacl_finite_field" + ) + self.cp2k_output = "output" + self.wannier_file = "wannier.xyz" + self.type_map = ["O", "H", "Na", "Cl"] + self.sys_charge_map = [6.0, 1.0, 9.0, 7.0] + self.model_charge_map = [-8.0, -8.0, -8.0] + self.sel_type = [0, 2, 3] + self.wannier_file_with_ion = "wannier_with_ion.xyz" + + # dpff only + self.ewald_h = 0.5 + self.ewald_beta = 0.4 + # E-field: a.u. to V/angstrom + coeff = ( + constants.physical_constants["atomic unit of electric field"][0] + * constants.angstrom + ) + self.ext_efield = [0.0, 0.0, 0.0002 * coeff] + + +class TestDPLRDPData(unittest.TestCase, CP2kTestData): + def setUp(self): + CP2kTestData.__init__(self) + + self.data = dpdata_read_cp2k_dplr_data( + self.cp2k_dir, + self.cp2k_output, + self.wannier_file, + self.type_map, + self.sel_type, + ) + self.data_with_ion = dpdata_read_cp2k_dplr_data( + self.cp2k_dir, + self.cp2k_output, + self.wannier_file_with_ion, + self.type_map, + self.sel_type, + ) + self.sel_ids = get_sel_ids(self.data, self.type_map, self.sel_type) + + def test_shape(self): + natoms = self.data.get_natoms() + + assert self.data.data["atomic_dipole"].shape[1] == natoms + assert self.data.data["atomic_dipole"].shape[2] == 3 + + def test_consisitent(self): + np.testing.assert_allclose( + self.data.data["atomic_dipole"][0], + self.data_with_ion.data["atomic_dipole"][0], + ) + + +class TestDPFFDPData(TestDPLRDPData): + def setUp(self): + CP2kTestData.__init__(self) + + self.data = dpdata_read_cp2k_dpff_data( + self.cp2k_dir, + self.cp2k_output, + self.wannier_file, + self.type_map, + self.sys_charge_map, + self.model_charge_map, + self.ewald_h, + self.ewald_beta, + self.ext_efield, + self.sel_type, + ) + self.sel_ids = get_sel_ids(self.data, self.type_map, self.sel_type) + + +class TestWriteDPData(unittest.TestCase): + def setUp(self) -> None: + self.work_dir = str( + Path(__file__).parent / "data-sample/cp2k_wannier_localization" + ) + self.type_map = ["O", "H", "K", "F", "Pt"] + self.sel_type = [0, 2, 3] + + self.data_1 = dpdata_read_cp2k_dplr_data( + cp2k_dir="%s/task.000" % self.work_dir, + cp2k_output="output", + wannier_file="wannier.xyz", + type_map=self.type_map, + sel_type=self.sel_type, + wannier_spread_file="wannier_spread.out", + ) + self.data_2 = dpdata_read_cp2k_dplr_data( + cp2k_dir="%s/task.001" % self.work_dir, + cp2k_output="output", + wannier_file="wannier.xyz", + type_map=self.type_map, + sel_type=self.sel_type, + wannier_spread_file="wannier_spread.out", + ) + self.sel_ids = get_sel_ids(self.data_1, self.type_map, self.sel_type) + + def test_single_consistent(self): + try: + shutil.rmtree(".tmp_data-v2") + shutil.rmtree(".tmp_data-v3") + except FileNotFoundError: + pass + + obj = DpdataTool(systems=[self.data_1]) + obj.write(".tmp_data-v2", v2=True, sel_symbol=["O", "K", "F"]) + obj.write(".tmp_data-v3", v2=False) + + atomic_dipole_v2 = np.load( + glob.glob(".tmp_data-v2/**/atomic_dipole.npy", recursive=True)[0] + ).reshape([-1, 3]) + atomic_dipole_v3 = np.load( + glob.glob(".tmp_data-v3/**/atomic_dipole.npy", recursive=True)[0] + ).reshape([-1, 3]) + + diff = atomic_dipole_v3[self.sel_ids] - atomic_dipole_v2 + self.assertTrue(np.max(np.abs(diff)) < 1e-6) + + shutil.rmtree(".tmp_data-v2") + shutil.rmtree(".tmp_data-v3") + + def test_merged_consistent(self): + try: + shutil.rmtree(".tmp_data-single") + shutil.rmtree(".tmp_data-merged") + except FileNotFoundError: + pass + + # data_1 and data_2 have the same composition but different order + obj_single = DpdataTool(systems=[self.data_2]) + obj_merged = DpdataTool(systems=[self.data_1, self.data_2]) + obj_single.write(".tmp_data-single") + obj_merged.write(".tmp_data-merged") + + dname_single = glob.glob(".tmp_data-single/*/")[0] + dname_merged = glob.glob(".tmp_data-merged/*/")[0] + + coord_merged = np.load(os.path.join(dname_merged, "set.000/coord.npy")) + type_map_merged = np.loadtxt( + os.path.join(dname_merged, "type_map.raw"), dtype=str + ) + + # data with change in order + coord_test = np.load(os.path.join(dname_single, "set.000/coord.npy")) + atype = np.loadtxt(os.path.join(dname_single, "type.raw"), dtype=int) + type_map = np.loadtxt( + os.path.join(dname_single, "type_map.raw"), + dtype=str, + ) + symbols = type_map[atype] + + # sort id in type_map_merged + sorted_id = [np.where(symbols == s)[0] for s in type_map_merged] + sorted_id = np.concatenate(sorted_id) + # print(symbols[sorted_id]) + # check if the data is the same + np.testing.assert_allclose( + coord_merged[1].reshape([-1, 3]), coord_test.reshape([-1, 3])[sorted_id] + ) + + wc_merged = np.load(os.path.join(dname_merged, "set.000/atomic_dipole.npy")) + wc_test = np.load(os.path.join(dname_single, "set.000/atomic_dipole.npy")) + np.testing.assert_allclose( + wc_merged[1].reshape([-1, 3]), wc_test.reshape([-1, 3])[sorted_id] + ) + + wc_spread_merged = np.load( + os.path.join(dname_merged, "set.000/wannier_spread.npy") + ) + wc_spread_test = np.load( + os.path.join(dname_single, "set.000/wannier_spread.npy") + ) + np.testing.assert_allclose( + wc_spread_merged[1].reshape([-1, 4]), + wc_spread_test.reshape([-1, 4])[sorted_id], + ) + + shutil.rmtree(".tmp_data-single") + shutil.rmtree(".tmp_data-merged") + + +if __name__ == "__main__": + unittest.main()