diff --git a/parser/parser-cpmd/cpmdparser/versions/cpmd41/commonparser.py b/parser/parser-cpmd/cpmdparser/versions/cpmd41/commonparser.py index 5f2a581190e54fca12f9e9e97ad2a3c5aef807da..46a922130b17e45f55fb06a18caf8391a5faf3ff 100644 --- a/parser/parser-cpmd/cpmdparser/versions/cpmd41/commonparser.py +++ b/parser/parser-cpmd/cpmdparser/versions/cpmd41/commonparser.py @@ -1,8 +1,10 @@ import re import logging import datetime +import numpy as np from nomadcore.baseclasses import CommonParser from nomadcore.simple_parser import SimpleMatcher as SM +from nomadcore.unit_conversion.unit_conversion import convert_unit from .inputparser import CPMDInputParser logger = logging.getLogger("nomad") @@ -17,6 +19,10 @@ class CPMDCommonParser(CommonParser): def __init__(self, parser_context): super(CPMDCommonParser, self).__init__(parser_context) + #======================================================================= + # Globally cached values + self.cache_service.add("initial_positions") + #=========================================================================== # Common SimpleMatchers def header(self): @@ -27,13 +33,133 @@ class CPMDCommonParser(CommonParser): forwardMatch=True, sections=["x_cpmd_section_start_information"], subMatchers=[ - SM( " PROGRAM CPMD STARTED AT: (?P<x_cpmd_start_datetime>{})".format(self.regexs.regex_eol)), + SM( " PROGRAM CPMD STARTED AT: (?P<x_cpmd_start_datetime>{})".format(self.regexs.eol)), SM( "\s+VERSION (?P<program_version>\d+\.\d+)"), SM( r"\s+\*\*\* (?P<x_cpmd_compilation_date>[\s\w\-:\d]+) \*\*\*$"), - SM( " THE INPUT FILE IS:\s+(?P<x_cpmd_input_filename>{})".format(self.regexs.regex_eol)), - SM( " THIS JOB RUNS ON:\s+(?P<x_cpmd_run_host_name>{})".format(self.regexs.regex_eol)), - SM( " THE PROCESS ID IS:\s+(?P<x_cpmd_process_id>{})".format(self.regexs.regex_i)), - SM( " THE JOB WAS SUBMITTED BY:\s+(?P<x_cpmd_run_user_name>{})".format(self.regexs.regex_eol)), + SM( " THE INPUT FILE IS:\s+(?P<x_cpmd_input_filename>{})".format(self.regexs.eol)), + SM( " THIS JOB RUNS ON:\s+(?P<x_cpmd_run_host_name>{})".format(self.regexs.eol)), + SM( " THE PROCESS ID IS:\s+(?P<x_cpmd_process_id>{})".format(self.regexs.int)), + SM( " THE JOB WAS SUBMITTED BY:\s+(?P<x_cpmd_run_user_name>{})".format(self.regexs.eol)), + ] + ) + + def method(self): + """Returns the simplematcher that parses informatio about the method + used. Common to all run types. + """ + return SM( "(?: SINGLE POINT DENSITY OPTIMIZATION)|(?: OPTIMIZATION OF IONIC POSITIONS)", + subMatchers=[ + SM( " USING SEED", + forwardMatch=True, + sections=["x_cpmd_section_run_type_information"], + subMatchers=[ + SM( " USING SEED\s+{}\s+TO INIT. PSEUDO RANDOM NUMBER GEN.".format(self.regexs.int)), + SM( " PATH TO THE RESTART FILES:\s+{}".format(self.regexs.eol)), + SM( " GRAM-SCHMIDT ORTHOGONALIZATION"), + SM( " MAXIMUM NUMBER OF STEPS:\s+{} STEPS".format(self.regexs.int)), + SM( " MAXIMUM NUMBER OF ITERATIONS FOR SC:\s+(?P<scf_max_iteration>{}) STEPS".format(self.regexs.int)), + SM( " PRINT INTERMEDIATE RESULTS EVERY\s+{} STEPS".format(self.regexs.int)), + SM( " STORE INTERMEDIATE RESULTS EVERY\s+{} STEPS".format(self.regexs.int)), + SM( " STORE INTERMEDIATE RESULTS EVERY\s+{} SELF-CONSISTENT STEPS".format(self.regexs.int)), + SM( " NUMBER OF DISTINCT RESTART FILES:\s+{}".format(self.regexs.int)), + SM( " TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR"), + SM( " FICTITIOUS ELECTRON MASS:\s+{}".format(self.regexs.float)), + SM( " TIME STEP FOR ELECTRONS:\s+{}".format(self.regexs.float)), + SM( " TIME STEP FOR IONS:\s+{}".format(self.regexs.float)), + SM( " CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION:\s+(?P<scf_threshold_energy_change__hartree>{})".format(self.regexs.float)), + SM( " WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS"), + SM( " THRESHOLD FOR THE WF-HESSIAN IS\s+{}".format(self.regexs.float)), + SM( " MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS:\s+{}".format(self.regexs.int)), + SM( " STEPS UNTIL DIIS RESET ON POOR PROGRESS:\s+{}".format(self.regexs.int)), + SM( " FULL ELECTRONIC GRADIENT IS USED".format(self.regexs.int)), + + SM( " CONVERGENCE CRITERIA FOR GEOMETRY OPTIMIZATION:\s+(?P<geometry_optimization_threshold_force__hartree_bohr_1>{})".format(self.regexs.float)), + SM( " GEOMETRY OPTIMIZATION BY (?P<x_cpmd_geo_opt_method>(?:GDIIS/BFGS)|(?:LOW-MEMORY BFGS)|(?:CONJUGATE GRADIENT)|(?:STEEPEST DESCENT))"), + SM( " SIZE OF GDIIS MATRIX:\s+{}".format(self.regexs.int)), + SM( "GEOMETRY OPTIMIZATION IS SAVED ON FILE {}".format(self.regexs.eol)), + SM( " EMPIRICAL INITIAL HESSIAN (DISCO PARAMETRISATION)"), + + SM( " SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS", + subMatchers=[ + SM( " NUMBER OF SPLINE POINTS:\s+{}".format(self.regexs.int)), + ] + ), + ] + ), + SM( " EXCHANGE CORRELATION FUNCTIONALS", + sections=["x_cpmd_section_xc_information"], + subMatchers=[ + # SM( " PROGRAM CPMD STARTED AT: (?P<x_cpmd_start_datetime>{})".format(self.regexs.eol)), + ] + ), + ] + ) + + def atoms(self): + """Returns the simplematcher that parses system information including + the atom labels, positions, and pseudopotentials. Common to all run + types. + """ + return SM( re.escape(" ***************************** ATOMS ****************************"), + forwardMatch=True, + subMatchers=[ + SM( re.escape(" ***************************** ATOMS ****************************"), + sections=["x_cpmd_section_system_information"], + subMatchers=[ + SM( " NR TYPE X(BOHR) Y(BOHR) Z(BOHR) MBL".replace("(", "\(").replace(")", "\)"), + adHoc=self.ad_hoc_atom_information() + ), + SM( " CHARGE:\s+(?P<total_charge>{})".format(self.regexs.int)), + ] + ), + SM( re.escape(" | Pseudopotential Report"), + sections=["x_cpmd_section_pseudopotential_information"], + ), + SM( re.escape(" * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *"), + sections=["x_cpmd_section_atom_kinds"], + subMatchers=[ + SM( " \*\s+(?P<x_cpmd_atom_kind_label>{0})\s+(?P<x_cpmd_atom_kind_mass>{1})\s+(?P<x_cpmd_atom_kind_raggio>{1})\s+(?P<x_cpmd_atom_kind_nlcc>{0})\s+(?P<x_cpmd_atom_kind_pseudopotential_l>{0})\s+(?P<x_cpmd_atom_kind_pseudopotential_type>{0})\s+\*".format(self.regexs.word, self.regexs.float), + sections=["x_cpmd_section_atom_kind"], + repeats=True, + ), + ] + ), + ] + ) + + def cell(self): + """Returns the simplematcher that parser the cell information. Common to all run types. + """ + return SM( re.escape(" ************************** SUPERCELL ***************************"), + sections=["x_cpmd_section_supercell"], + subMatchers=[ + SM( " SYMMETRY:\s+(?P<x_cpmd_cell_symmetry>{})".format(self.regexs.eol)), + SM( " LATTICE CONSTANT\(a\.u\.\):\s+(?P<x_cpmd_cell_lattice_constant>{})".format(self.regexs.float)), + SM( " CELL DIMENSION:\s+(?P<x_cpmd_cell_dimension>{})".format(self.regexs.eol)), + SM( " VOLUME\(OMEGA IN BOHR\^3\):\s+(?P<x_cpmd_cell_volume>{})".format(self.regexs.float)), + SM( " LATTICE VECTOR A1\(BOHR\):\s+(?P<x_cpmd_lattice_vector_A1>{})".format(self.regexs.eol)), + SM( " LATTICE VECTOR A2\(BOHR\):\s+(?P<x_cpmd_lattice_vector_A2>{})".format(self.regexs.eol)), + SM( " LATTICE VECTOR A3\(BOHR\):\s+(?P<x_cpmd_lattice_vector_A3>{})".format(self.regexs.eol)), + SM( " RECIP\. LAT\. VEC\. B1\(2Pi/BOHR\):\s+(?P<x_cpmd_reciprocal_lattice_vector_B1>{})".format(self.regexs.eol)), + SM( " RECIP\. LAT\. VEC\. B2\(2Pi/BOHR\):\s+(?P<x_cpmd_reciprocal_lattice_vector_B2>{})".format(self.regexs.eol)), + SM( " RECIP\. LAT\. VEC\. B3\(2Pi/BOHR\):\s+(?P<x_cpmd_reciprocal_lattice_vector_B3>{})".format(self.regexs.eol)), + SM( " RECIP\. LAT\. VEC\. B3\(2Pi/BOHR\):\s+(?P<x_cpmd_reciprocal_lattice_vector_B3>{})".format(self.regexs.eol)), + SM( " REAL SPACE MESH:\s+(?P<x_cpmd_real_space_mesh>{})".format(self.regexs.eol)), + SM( " WAVEFUNCTION CUTOFF\(RYDBERG\):\s+(?P<x_cpmd_wave_function_cutoff>{})".format(self.regexs.float)), + SM( " DENSITY CUTOFF\(RYDBERG\): \(DUAL= 4\.00\)\s+(?P<x_cpmd_density_cutoff>{})".format(self.regexs.float)), + SM( " NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF:\s+(?P<x_cpmd_number_of_planewaves_wave_function>{})".format(self.regexs.int)), + SM( " NUMBER OF PLANE WAVES FOR DENSITY CUTOFF:\s+(?P<x_cpmd_number_of_planewaves_density>{})".format(self.regexs.int)), + ] + ) + + def initialization(self): + """Returns the simplematcher that parser the atom initialization + information. Common to all run types. + """ + return SM(" GENERATE ATOMIC BASIS SET", + forwardMatch=True, + sections=["x_cpmd_section_wave_function_initialization"], + subMatchers=[ ] ) @@ -53,7 +179,7 @@ class CPMDCommonParser(CommonParser): forwardMatch=True, sections=["x_cpmd_section_end_information"], subMatchers=[ - # SM( " PROGRAM CPMD STARTED AT: (?P<x_cpmd_start_datetime>{})".format(self.regexs.regex_eol)), + # SM( " PROGRAM CPMD STARTED AT: (?P<x_cpmd_start_datetime>{})".format(self.regexs.eol)), ] ) ] @@ -72,6 +198,15 @@ class CPMDCommonParser(CommonParser): backend.addValue("mapping_section_method_basis_set_cell_associated", 0) backend.closeSection("section_method_basis_set", basis_id) + def onClose_x_cpmd_section_atom_kind(self, backend, gIndex, section): + # Atomic kinds + label = section.get_latest_value("x_cpmd_atom_kind_label") + number = self.get_atom_number(label) + id_kind = backend.openSection("section_method_atom_kind") + backend.addValue("method_atom_kind_atom_number", number) + backend.addValue("method_atom_kind_label", label) + backend.closeSection("section_method_atom_kind", id_kind) + def onClose_x_cpmd_section_start_information(self, backend, gIndex, section): # Starting date and time start_datetime = section.get_latest_value("x_cpmd_start_datetime") @@ -89,7 +224,119 @@ class CPMDCommonParser(CommonParser): logger.warning("The input file for the calculation could not be found.") # Compilation date - date = section.get_latest_value("x_cpmd_compilation_date") + # date = section.get_latest_value("x_cpmd_compilation_date") + + def onClose_x_cpmd_section_supercell(self, backend, gIndex, section): + # Simulation cell + A1 = section.get_latest_value("x_cpmd_lattice_vector_A1") + A2 = section.get_latest_value("x_cpmd_lattice_vector_A2") + A3 = section.get_latest_value("x_cpmd_lattice_vector_A3") + A1_array = self.vector_from_string(A1) + A2_array = self.vector_from_string(A2) + A3_array = self.vector_from_string(A3) + cell = np.vstack((A1_array, A2_array, A3_array)) + backend.addArrayValues("simulation_cell", cell, unit="bohr") + + # Plane wave basis + cutoff = section.get_latest_value("x_cpmd_wave_function_cutoff") + si_cutoff = convert_unit(cutoff, "rydberg") + basis_id = backend.openSection("section_basis_set_cell_dependent") + backend.addValue("basis_set_cell_dependent_kind", "plane_waves") + backend.addValue("basis_set_cell_dependent_name", "PW_{}".format(cutoff)) + backend.addValue("basis_set_planewave_cutoff", si_cutoff) + backend.closeSection("section_basis_set_cell_dependent", basis_id) + + def onClose_x_cpmd_section_run_type_information(self, backend, gIndex, section): + geo_opt_method = section.get_latest_value("x_cpmd_geo_opt_method") + geo_opt_method_mapping = { + "GDIIS/BFGS": "bfgs", + "LOW-MEMORY BFGS": "bfgs", + "CONJUGATE GRADIENT": "conjugate_gradient", + "STEEPEST DESCENT": "steepest_descent", + } + geo_opt_method = geo_opt_method_mapping.get(geo_opt_method) + if geo_opt_method is not None: + backend.addValue("geometry_optimization_method", "bfgs") + + #=========================================================================== + # adHoc functions + def ad_hoc_atom_information(self): + """Parses the atom labels and coordinates. + """ + def wrapper(parser): + # Define the regex that extracts the information + regex_string = r"\s+({0})\s+({1})\s+({2})\s+({2})\s+({2})\s+({0})".format(self.regexs.int, self.regexs.word, self.regexs.float) + regex_compiled = re.compile(regex_string) + + match = True + coordinates = [] + labels = [] + + while match: + line = parser.fIn.readline() + result = regex_compiled.match(line) + + if result: + match = True + label = result.groups()[1] + labels.append(label) + coordinate = [float(x) for x in result.groups()[2:5]] + coordinates.append(coordinate) + else: + match = False + + coordinates = np.array(coordinates) + labels = np.array(labels) + + # If anything found, push the results to the correct section + if len(coordinates) != 0: + self.cache_service["initial_positions"] = coordinates + # parser.backend.addArrayValues("atom_positions", coordinates, unit="bohr") + parser.backend.addArrayValues("atom_labels", labels) + parser.backend.addValue("number_of_atoms", coordinates.shape[0]) + + return wrapper + + def ad_hoc_positions_forces(self, coord_metaname, force_metaname, coord_unit, force_unit): + """Parses multiple lines with atom coordinates and forces. + """ + def wrapper(parser): + # Define the regex that extracts the information + regex_string = r"\s+({0})\s+({1})\s+({2})\s+({2})\s+({2})\s+({2})\s+({2})\s+({2})".format(self.regexs.int, self.regexs.word, self.regexs.float) + regex_compiled = re.compile(regex_string) + + match = True + coordinates = [] + forces = [] + + while match: + line = parser.fIn.readline() + result = regex_compiled.match(line) + # print(line) + + if result: + match = True + coordinate = [float(x) for x in result.groups()[2:5]] + force = [float(x) for x in result.groups()[5:8]] + coordinates.append(coordinate) + forces.append(force) + else: + match = False + + coordinates = np.array(coordinates) + forces = -np.array(forces) + + # If anything found, push the results to the correct section + if len(coordinates) == len(forces) and len(coordinates) != 0: + parser.backend.addArrayValues(coord_metaname, coordinates, unit=coord_unit) + parser.backend.addArrayValues(force_metaname, forces, unit=force_unit) + + return wrapper + + def debug(self): + def wrapper(parser): + print("DEBUG") + return wrapper #=========================================================================== # Misc. functions @@ -122,3 +369,50 @@ class CPMDCommonParser(CommonParser): wall_time = hour*3600+minute*60+second+0.001*msec return date_timestamp, wall_time + + def get_atom_number(self, symbol): + """ Returns the atomic number when given the atomic symbol. + + Args: + symbol: atomic symbol as string + + Returns: + The atomic number (number of protons) for the given symbol. + """ + chemical_symbols = [ + 'X', 'H', 'He', 'Li', 'Be', + 'B', 'C', 'N', 'O', 'F', + 'Ne', 'Na', 'Mg', 'Al', 'Si', + 'P', 'S', 'Cl', 'Ar', 'K', + 'Ca', 'Sc', 'Ti', 'V', 'Cr', + 'Mn', 'Fe', 'Co', 'Ni', 'Cu', + 'Zn', 'Ga', 'Ge', 'As', 'Se', + 'Br', 'Kr', 'Rb', 'Sr', 'Y', + 'Zr', 'Nb', 'Mo', 'Tc', 'Ru', + 'Rh', 'Pd', 'Ag', 'Cd', 'In', + 'Sn', 'Sb', 'Te', 'I', 'Xe', + 'Cs', 'Ba', 'La', 'Ce', 'Pr', + 'Nd', 'Pm', 'Sm', 'Eu', 'Gd', + 'Tb', 'Dy', 'Ho', 'Er', 'Tm', + 'Yb', 'Lu', 'Hf', 'Ta', 'W', + 'Re', 'Os', 'Ir', 'Pt', 'Au', + 'Hg', 'Tl', 'Pb', 'Bi', 'Po', + 'At', 'Rn', 'Fr', 'Ra', 'Ac', + 'Th', 'Pa', 'U', 'Np', 'Pu', + 'Am', 'Cm', 'Bk', 'Cf', 'Es', + 'Fm', 'Md', 'No', 'Lr' + ] + + atom_numbers = {} + for Z, name in enumerate(chemical_symbols): + atom_numbers[name] = Z + + return atom_numbers[symbol] + + def vector_from_string(self, vectorstr): + """Returns a numpy array from a string comprising of floating + point numbers. + """ + vectorstr = vectorstr.strip().split() + vec_array = np.array([float(x) for x in vectorstr]) + return vec_array diff --git a/parser/parser-cpmd/cpmdparser/versions/cpmd41/geooptparser.py b/parser/parser-cpmd/cpmdparser/versions/cpmd41/geooptparser.py index e69de29bb2d1d6434b8b29ae775ad8c2e48c5391..75b7d0f154d42c13244ef6d005bc403c54613a08 100644 --- a/parser/parser-cpmd/cpmdparser/versions/cpmd41/geooptparser.py +++ b/parser/parser-cpmd/cpmdparser/versions/cpmd41/geooptparser.py @@ -0,0 +1,133 @@ +from __future__ import absolute_import +from nomadcore.simple_parser import SimpleMatcher as SM +from nomadcore.baseclasses import MainHierarchicalParser +# from nomadcore.unit_conversion.unit_conversion import convert_unit +# from nomadcore.caching_backend import CachingLevel +import numpy as np +from .commonparser import CPMDCommonParser +import re +import logging +LOGGER = logging.getLogger("nomad") + + +#=============================================================================== +class CPMDGeoOptParser(MainHierarchicalParser): + """The main parser class that is called for all run types. Parses the CPMD + output file. + """ + def __init__(self, file_path, parser_context): + """ + """ + super(CPMDGeoOptParser, self).__init__(file_path, parser_context) + self.setup_common_matcher(CPMDCommonParser(parser_context)) + self.n_frames = 0 + self.sampling_method_gid = None + self.frame_refs = [] + self.energies = [] + + #======================================================================= + # Cache levels + # self.caching_levels.update({ + # 'section_run': CachingLevel.ForwardAndCache, + # }) + + #======================================================================= + # Main structure + self.root_matcher = SM("", + forwardMatch=True, + sections=['section_run', "section_frame_sequence", "section_sampling_method", "section_system", "section_method"], + subMatchers=[ + self.cm.header(), + self.cm.method(), + self.cm.atoms(), + self.cm.cell(), + self.cm.initialization(), + SM( " INITIALIZE EMPIRICAL HESSIAN", + sections=["x_cpmd_section_geo_opt_initialization"], + subMatchers=[ + SM(" <<<<< ASSUMED BONDS >>>>>"), + SM("\s+{0}\s+<-->\s+{0}".format(self.regexs.int), + repeats=True + ), + SM(" TOTAL NUMBER OF MOLECULAR STRUCTURES:\s+(?P<x_cpmd_total_number_of_molecular_structures>{})".format(self.regexs.int)), + SM(re.escape(" ATOM COORDINATES GRADIENTS (-FORCES)"), + adHoc=self.cm.ad_hoc_positions_forces("x_cpmd_initialized_positions", "x_cpmd_initialized_forces", "bohr", "hartree/bohr"), + ), + SM(" CPU TIME FOR INITIALIZATION\s+(?P<x_cpmd_geo_opt_initialization_time>{}) SECONDS".format(self.regexs.float)), + ] + ), + SM( re.escape(" = GEOMETRY OPTIMIZATION ="), + endReStr=re.escape(" = END OF GEOMETRY OPTIMIZATION ="), + subMatchers=[ + SM(" NFI GEMAX CNORM ETOT DETOT TCPU"), + SM(" EWALD\| SUM IN REAL SPACE OVER"), + SM("\s+{0}\s+{1}\s+{1}\s+{1}\s+{1}\s+{1}".format(self.regexs.int, self.regexs.float), + forwardMatch=True, + endReStr=re.escape(" *** CNSTR="), + repeats=True, + sections=["section_single_configuration_calculation", "x_cpmd_section_geo_opt_step"], + subMatchers=[ + SM( "\s+(?P<x_cpmd_geo_opt_scf_nfi>{0})\s+(?P<x_cpmd_geo_opt_scf_gemax>{1})\s+(?P<x_cpmd_geo_opt_scf_cnorm>{1})\s+(?P<x_cpmd_geo_opt_scf_etot__hartree>{1})\s+(?P<x_cpmd_geo_opt_scf_detot__hartree>{1})\s+(?P<x_cpmd_geo_opt_scf_tcpu__s>{1})".format(self.regexs.int, self.regexs.float), + sections=["x_cpmd_section_geo_opt_scf_iteration"], + repeats=True, + ), + SM(" RESTART INFORMATION WRITTEN ON FILE\s+{}".format(self.regexs.eol)), + SM( re.escape(" ATOM COORDINATES GRADIENTS (-FORCES)"), + adHoc=self.cm.ad_hoc_positions_forces("x_cpmd_geo_opt_step_positions", "x_cpmd_geo_opt_step_forces", "bohr", "hartree/bohr"), + ), + SM(" *** TOTAL STEP NR\.\s+(?P<x_cpmd_geo_opt_step_total_number_of_scf_steps>{0})\s+GEOMETRY STEP NR\.\s+(?P<x_cpmd_geo_opt_step_number>{0}) ***".replace("*", "\*").format(self.regexs.int)), + SM(" *** GNMAX=\s+(?P<x_cpmd_geo_opt_step_gnmax>{0})(?:\s+\[{0}\])?\s+ETOT=\s+(?P<x_cpmd_geo_opt_step_etot__hartree>{0}) ***".replace("*", "\*").format(self.regexs.float)), + SM(" *** GNORM=\s+(?P<x_cpmd_geo_opt_step_gnorm>{0})\s+DETOT=\s+(?P<x_cpmd_geo_opt_step_detot>{0}) ***".replace("*", "\*").format(self.regexs.float)), + SM(" *** CNSTR=\s+(?P<x_cpmd_geo_opt_step_cnstr>{0})\s+TCPU=\s+(?P<x_cpmd_geo_opt_step_tcpu>{0}) ***".replace("*", "\*").format(self.regexs.float)), + ] + ), + ] + ), + self.cm.footer(), + ] + ) + + #======================================================================= + # onClose triggers + def onClose_x_cpmd_section_geo_opt_scf_iteration(self, backend, gIndex, section): + # SCF step energy and energy change + scf_id = backend.openSection("section_scf_iteration") + energy = section.get_latest_value("x_cpmd_geo_opt_scf_etot") + backend.addValue("energy_total_scf_iteration", energy) + denergy = section.get_latest_value("x_cpmd_geo_opt_scf_detot") + backend.addValue("energy_change_scf_iteration", denergy) + backend.closeSection("section_scf_iteration", scf_id) + + def onClose_x_cpmd_section_geo_opt_step(self, backend, gIndex, section): + total_energy = section.get_latest_value("x_cpmd_geo_opt_step_etot") + if total_energy: + backend.addValue("energy_total", total_energy) + self.energies.append(total_energy) + forces = section.get_latest_value("x_cpmd_geo_opt_step_forces") + backend.addArrayValues("atom_forces", forces) + positions = section.get_latest_value("x_cpmd_geo_opt_step_positions") + backend.addArrayValues("atom_positions", positions) + self.n_frames += 1 + + def onClose_section_single_configuration_calculation(self, backend, gIndex, section): + # For single point calculations there is only one method and system. + backend.addValue("single_configuration_calculation_to_system_ref", 0) + backend.addValue("single_configuration_to_calculation_method_ref", 0) + self.frame_refs.append(gIndex) + + def onClose_section_frame_sequence(self, backend, gIndex, section): + backend.addValue("number_of_frames_in_sequence", self.n_frames) + if self.sampling_method_gid is not None: + backend.addValue("frame_sequence_to_sampling_ref", self.sampling_method_gid) + if self.frame_refs: + backend.addArrayValues("frame_sequence_local_frames_ref", np.array(self.frame_refs)) + if self.energies: + backend.addArrayValues("frame_sequence_potential_energy", np.array(self.energies)) + + def onClose_section_sampling_method(self, backend, gIndex, section): + # For single point calculations there is only one method and system. + self.sampling_method_gid = gIndex + backend.addValue("sampling_method", "geometry_optimization") + + #======================================================================= + # adHoc diff --git a/parser/parser-cpmd/cpmdparser/versions/cpmd41/singlepointparser.py b/parser/parser-cpmd/cpmdparser/versions/cpmd41/singlepointparser.py index 1c56120418395a20aea823ab84910087055634af..829f6f3e674364e6bb1d0fce2297e882269de869 100644 --- a/parser/parser-cpmd/cpmdparser/versions/cpmd41/singlepointparser.py +++ b/parser/parser-cpmd/cpmdparser/versions/cpmd41/singlepointparser.py @@ -1,13 +1,12 @@ from __future__ import absolute_import from nomadcore.simple_parser import SimpleMatcher as SM from nomadcore.baseclasses import MainHierarchicalParser -from nomadcore.unit_conversion.unit_conversion import convert_unit -from nomadcore.caching_backend import CachingLevel +# from nomadcore.caching_backend import CachingLevel from .commonparser import CPMDCommonParser import re import logging import numpy as np -logger = logging.getLogger("nomad") +LOGGER = logging.getLogger("nomad") #=============================================================================== @@ -35,92 +34,14 @@ class CPMDSinglePointParser(MainHierarchicalParser): sections=['section_run', "section_single_configuration_calculation", "section_system", "section_method"], subMatchers=[ self.cm.header(), - SM( " SINGLE POINT DENSITY OPTIMIZATION", - sections=["x_cpmd_section_run_type_information"], - subMatchers=[ - SM( " USING SEED\s+{}\s+TO INIT. PSEUDO RANDOM NUMBER GEN.".format(self.regexs.regex_i)), - SM( " PATH TO THE RESTART FILES:\s+{}".format(self.regexs.regex_eol)), - SM( " GRAM-SCHMIDT ORTHOGONALIZATION"), - SM( " MAXIMUM NUMBER OF STEPS:\s+{} STEPS".format(self.regexs.regex_i)), - SM( " MAXIMUM NUMBER OF ITERATIONS FOR SC:\s+(?P<scf_max_iteration>{}) STEPS".format(self.regexs.regex_i)), - SM( " PRINT INTERMEDIATE RESULTS EVERY\s+{} STEPS".format(self.regexs.regex_i)), - SM( " STORE INTERMEDIATE RESULTS EVERY\s+{} STEPS".format(self.regexs.regex_i)), - SM( " NUMBER OF DISTINCT RESTART FILES:\s+{}".format(self.regexs.regex_i)), - SM( " TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR"), - SM( " FICTITIOUS ELECTRON MASS:\s+{}".format(self.regexs.regex_f)), - SM( " TIME STEP FOR ELECTRONS:\s+{}".format(self.regexs.regex_f)), - SM( " TIME STEP FOR IONS:\s+{}".format(self.regexs.regex_f)), - SM( " CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION:\s+(?P<scf_threshold_energy_change__hartree>{})".format(self.regexs.regex_f)), - SM( " WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS"), - SM( " THRESHOLD FOR THE WF-HESSIAN IS\s+{}".format(self.regexs.regex_f)), - SM( " MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS:\s+{}".format(self.regexs.regex_i)), - SM( " STEPS UNTIL DIIS RESET ON POOR PROGRESS:\s+{}".format(self.regexs.regex_i)), - SM( " FULL ELECTRONIC GRADIENT IS USED".format(self.regexs.regex_i)), - SM( " SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS", - subMatchers=[ - SM( " NUMBER OF SPLINE POINTS:\s+{}".format(self.regexs.regex_i)), - ] - ), - ] - ), - SM( " EXCHANGE CORRELATION FUNCTIONALS", - sections=["x_cpmd_section_xc_information"], - subMatchers=[ - # SM( " PROGRAM CPMD STARTED AT: (?P<x_cpmd_start_datetime>{})".format(self.regexs.regex_eol)), - ] - ), - SM( re.escape(" ***************************** ATOMS ****************************"), - sections=["x_cpmd_section_system_information"], - subMatchers=[ - SM( " NR TYPE X(BOHR) Y(BOHR) Z(BOHR) MBL".replace("(", "\(").replace(")", "\)"), - adHoc=self.ad_hoc_atom_information() - ), - SM( " CHARGE:\s+(?P<total_charge>{})".format(self.regexs.regex_i)), - ] - ), - SM( re.escape(" | Pseudopotential Report"), - sections=["x_cpmd_section_pseudopotential_information"], - ), - SM( re.escape(" * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *"), - sections=["x_cpmd_section_atom_kinds"], - subMatchers=[ - SM( " \*\s+(?P<x_cpmd_atom_kind_label>{0})\s+(?P<x_cpmd_atom_kind_mass>{1})\s+(?P<x_cpmd_atom_kind_raggio>{1})\s+(?P<x_cpmd_atom_kind_nlcc>{0})\s+(?P<x_cpmd_atom_kind_pseudopotential_l>{0})\s+(?P<x_cpmd_atom_kind_pseudopotential_type>{0})\s+\*".format(self.regexs.regex_word, self.regexs.regex_f), - sections=["x_cpmd_section_atom_kind"], - repeats=True, - ), - ] - ), - SM( re.escape(" ************************** SUPERCELL ***************************"), - sections=["x_cpmd_section_supercell"], - subMatchers=[ - SM( " SYMMETRY:\s+(?P<x_cpmd_cell_symmetry>{})".format(self.regexs.regex_eol)), - SM( " LATTICE CONSTANT\(a\.u\.\):\s+(?P<x_cpmd_cell_lattice_constant>{})".format(self.regexs.regex_f)), - SM( " CELL DIMENSION:\s+(?P<x_cpmd_cell_dimension>{})".format(self.regexs.regex_eol)), - SM( " VOLUME\(OMEGA IN BOHR\^3\):\s+(?P<x_cpmd_cell_volume>{})".format(self.regexs.regex_f)), - SM( " LATTICE VECTOR A1\(BOHR\):\s+(?P<x_cpmd_lattice_vector_A1>{})".format(self.regexs.regex_eol)), - SM( " LATTICE VECTOR A2\(BOHR\):\s+(?P<x_cpmd_lattice_vector_A2>{})".format(self.regexs.regex_eol)), - SM( " LATTICE VECTOR A3\(BOHR\):\s+(?P<x_cpmd_lattice_vector_A3>{})".format(self.regexs.regex_eol)), - SM( " RECIP\. LAT\. VEC\. B1\(2Pi/BOHR\):\s+(?P<x_cpmd_reciprocal_lattice_vector_B1>{})".format(self.regexs.regex_eol)), - SM( " RECIP\. LAT\. VEC\. B2\(2Pi/BOHR\):\s+(?P<x_cpmd_reciprocal_lattice_vector_B2>{})".format(self.regexs.regex_eol)), - SM( " RECIP\. LAT\. VEC\. B3\(2Pi/BOHR\):\s+(?P<x_cpmd_reciprocal_lattice_vector_B3>{})".format(self.regexs.regex_eol)), - SM( " RECIP\. LAT\. VEC\. B3\(2Pi/BOHR\):\s+(?P<x_cpmd_reciprocal_lattice_vector_B3>{})".format(self.regexs.regex_eol)), - SM( " REAL SPACE MESH:\s+(?P<x_cpmd_real_space_mesh>{})".format(self.regexs.regex_eol)), - SM( " WAVEFUNCTION CUTOFF\(RYDBERG\):\s+(?P<x_cpmd_wave_function_cutoff>{})".format(self.regexs.regex_f)), - SM( " DENSITY CUTOFF\(RYDBERG\): \(DUAL= 4\.00\)\s+(?P<x_cpmd_density_cutoff>{})".format(self.regexs.regex_f)), - SM( " NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF:\s+(?P<x_cpmd_number_of_planewaves_wave_function>{})".format(self.regexs.regex_i)), - SM( " NUMBER OF PLANE WAVES FOR DENSITY CUTOFF:\s+(?P<x_cpmd_number_of_planewaves_density>{})".format(self.regexs.regex_i)), - ] - ), - SM( " GENERATE ATOMIC BASIS SET", - sections=["x_cpmd_section_wave_function_initialization"], - subMatchers=[ - # SM( " PROGRAM CPMD STARTED AT: (?P<x_cpmd_start_datetime>{})".format(self.regexs.regex_eol)), - ] - ), + self.cm.method(), + self.cm.atoms(), + self.cm.cell(), + self.cm.initialization(), SM( " NFI GEMAX CNORM ETOT DETOT TCPU", sections=["x_cpmd_section_scf"], subMatchers=[ - SM( "\s+(?P<x_cpmd_scf_nfi>{0})\s+(?P<x_cpmd_scf_gemax>{1})\s+(?P<x_cpmd_scf_cnorm>{1})\s+(?P<x_cpmd_scf_etot__hartree>{1})\s+(?P<x_cpmd_scf_detot__hartree>{1})\s+(?P<x_cpmd_scf_tcpu__s>{1})".format(self.regexs.regex_i, self.regexs.regex_f), + SM( "\s+(?P<x_cpmd_scf_nfi>{0})\s+(?P<x_cpmd_scf_gemax>{1})\s+(?P<x_cpmd_scf_cnorm>{1})\s+(?P<x_cpmd_scf_etot__hartree>{1})\s+(?P<x_cpmd_scf_detot__hartree>{1})\s+(?P<x_cpmd_scf_tcpu__s>{1})".format(self.regexs.int, self.regexs.float), sections=["x_cpmd_section_scf_iteration"], repeats=True, ), @@ -132,9 +53,9 @@ class CPMDSinglePointParser(MainHierarchicalParser): SM( " ATOM COORDINATES GRADIENTS \(-FORCES\)", adHoc=self.ad_hoc_atom_forces(), ), - SM( " \(K\+E1\+L\+N\+X\) TOTAL ENERGY =\s+(?P<energy_total__hartree>{}) A\.U\.".format(self.regexs.regex_f)), - SM( " \(E1=A-S\+R\) ELECTROSTATIC ENERGY =\s+(?P<energy_electrostatic__hartree>{}) A\.U\.".format(self.regexs.regex_f)), - SM( " \(X\) EXCHANGE-CORRELATION ENERGY =\s+(?P<energy_XC_potential__hartree>{}) A\.U\.".format(self.regexs.regex_f)), + SM( " \(K\+E1\+L\+N\+X\) TOTAL ENERGY =\s+(?P<energy_total__hartree>{}) A\.U\.".format(self.regexs.float)), + SM( " \(E1=A-S\+R\) ELECTROSTATIC ENERGY =\s+(?P<energy_electrostatic__hartree>{}) A\.U\.".format(self.regexs.float)), + SM( " \(X\) EXCHANGE-CORRELATION ENERGY =\s+(?P<energy_XC_potential__hartree>{}) A\.U\.".format(self.regexs.float)), ] ), self.cm.footer(), @@ -143,27 +64,6 @@ class CPMDSinglePointParser(MainHierarchicalParser): #======================================================================= # onClose triggers - - def onClose_x_cpmd_section_supercell(self, backend, gIndex, section): - # Simulation cell - A1 = section.get_latest_value("x_cpmd_lattice_vector_A1") - A2 = section.get_latest_value("x_cpmd_lattice_vector_A2") - A3 = section.get_latest_value("x_cpmd_lattice_vector_A3") - A1_array = self.vector_from_string(A1) - A2_array = self.vector_from_string(A2) - A3_array = self.vector_from_string(A3) - cell = np.vstack((A1_array, A2_array, A3_array)) - backend.addArrayValues("simulation_cell", cell, unit="bohr") - - # Plane wave basis - cutoff = section.get_latest_value("x_cpmd_wave_function_cutoff") - si_cutoff = convert_unit(cutoff, "rydberg") - basis_id = backend.openSection("section_basis_set_cell_dependent") - backend.addValue("basis_set_cell_dependent_kind", "plane_waves") - backend.addValue("basis_set_cell_dependent_name", "PW_{}".format(cutoff)) - backend.addValue("basis_set_planewave_cutoff", si_cutoff) - backend.closeSection("section_basis_set_cell_dependent", basis_id) - def onClose_x_cpmd_section_scf_iteration(self, backend, gIndex, section): # SCF step energy and energy change scf_id = backend.openSection("section_scf_iteration") @@ -177,69 +77,23 @@ class CPMDSinglePointParser(MainHierarchicalParser): def onClose_x_cpmd_section_scf(self, backend, gIndex, section): backend.addValue("number_of_scf_iterations", self.n_scf_iterations) - def onClose_x_cpmd_section_atom_kind(self, backend, gIndex, section): - # Atomic kinds - label = section.get_latest_value("x_cpmd_atom_kind_label") - number = self.get_atom_number(label) - id_kind = backend.openSection("section_method_atom_kind") - backend.addValue("method_atom_kind_atom_number", number) - backend.addValue("method_atom_kind_label", label) - backend.closeSection("section_method_atom_kind", id_kind) - def onClose_section_single_configuration_calculation(self, backend, gIndex, section): # For single point calculations there is only one method and system. backend.addValue("single_configuration_calculation_to_system_ref", 0) backend.addValue("single_configuration_to_calculation_method_ref", 0) + def onClose_section_system(self, backend, gIndex, section): + self.cache_service.addArrayValues("atom_positions", "initial_positions", unit="bohr") + #======================================================================= # adHoc - def debug(self): - def wrapper(parser): - print("DEBUG") - return wrapper - - def ad_hoc_atom_information(self): - """Parses the atom labels and coordinates. - """ - def wrapper(parser): - # Define the regex that extracts the information - regex_string = r"\s+({0})\s+({1})\s+({2})\s+({2})\s+({2})\s+({0})".format(self.regexs.regex_i, self.regexs.regex_word, self.regexs.regex_f) - regex_compiled = re.compile(regex_string) - - match = True - coordinates = [] - labels = [] - - while match: - line = parser.fIn.readline() - result = regex_compiled.match(line) - - if result: - match = True - label = result.groups()[1] - labels.append(label) - coordinate = [float(x) for x in result.groups()[2:5]] - coordinates.append(coordinate) - else: - match = False - - coordinates = np.array(coordinates) - labels = np.array(labels) - - # If anything found, push the results to the correct section - if len(coordinates) != 0: - parser.backend.addArrayValues("atom_positions", coordinates, unit="bohr") - parser.backend.addArrayValues("atom_labels", labels) - parser.backend.addValue("number_of_atoms", coordinates.shape[0]) - - return wrapper def ad_hoc_atom_forces(self): """Parses the atomic forces from the final results. """ def wrapper(parser): # Define the regex that extracts the information - regex_string = r"\s+({0})\s+({1})\s+({2})\s+({2})\s+({2})\s+({2})\s+({2})\s+({2})".format(self.regexs.regex_i, self.regexs.regex_word, self.regexs.regex_f) + regex_string = r"\s+({0})\s+({1})\s+({2})\s+({2})\s+({2})\s+({2})\s+({2})\s+({2})".format(self.regexs.int, self.regexs.word, self.regexs.float) regex_compiled = re.compile(regex_string) match = True @@ -266,49 +120,3 @@ class CPMDSinglePointParser(MainHierarchicalParser): #======================================================================= # Misc. functions - def vector_from_string(self, vectorstr): - """Returns a numpy array from a string comprising of floating - point numbers. - """ - vectorstr = vectorstr.strip().split() - vec_array = np.array([float(x) for x in vectorstr]) - return vec_array - - def get_atom_number(self, symbol): - """ Returns the atomic number when given the atomic symbol. - - Args: - symbol: atomic symbol as string - - Returns: - The atomic number (number of protons) for the given symbol. - """ - chemical_symbols = [ - 'X', 'H', 'He', 'Li', 'Be', - 'B', 'C', 'N', 'O', 'F', - 'Ne', 'Na', 'Mg', 'Al', 'Si', - 'P', 'S', 'Cl', 'Ar', 'K', - 'Ca', 'Sc', 'Ti', 'V', 'Cr', - 'Mn', 'Fe', 'Co', 'Ni', 'Cu', - 'Zn', 'Ga', 'Ge', 'As', 'Se', - 'Br', 'Kr', 'Rb', 'Sr', 'Y', - 'Zr', 'Nb', 'Mo', 'Tc', 'Ru', - 'Rh', 'Pd', 'Ag', 'Cd', 'In', - 'Sn', 'Sb', 'Te', 'I', 'Xe', - 'Cs', 'Ba', 'La', 'Ce', 'Pr', - 'Nd', 'Pm', 'Sm', 'Eu', 'Gd', - 'Tb', 'Dy', 'Ho', 'Er', 'Tm', - 'Yb', 'Lu', 'Hf', 'Ta', 'W', - 'Re', 'Os', 'Ir', 'Pt', 'Au', - 'Hg', 'Tl', 'Pb', 'Bi', 'Po', - 'At', 'Rn', 'Fr', 'Ra', 'Ac', - 'Th', 'Pa', 'U', 'Np', 'Pu', - 'Am', 'Cm', 'Bk', 'Cf', 'Es', - 'Fm', 'Md', 'No', 'Lr' - ] - - atom_numbers = {} - for Z, name in enumerate(chemical_symbols): - atom_numbers[name] = Z - - return atom_numbers[symbol] diff --git a/src/test/scala/eu/nomad_lab/parsers/CpmdParserSpec.scala b/src/test/scala/eu/nomad_lab/parsers/CpmdParserSpec.scala index 668e64df8cf3e1daf5d6fde676fd2885092db817..f08a7c5ba9b05fbbc97f385628d4b3d005dac24c 100644 --- a/src/test/scala/eu/nomad_lab/parsers/CpmdParserSpec.scala +++ b/src/test/scala/eu/nomad_lab/parsers/CpmdParserSpec.scala @@ -12,4 +12,7 @@ object CpmdParserSpec extends Specification { "test energy_force with json" >> { ParserRun.parse(CpmdParser, "parsers/cpmd/test/examples/single_point/output.out", "json") must_== ParseResult.ParseSuccess } + "test energy_force with json" >> { + ParserRun.parse(CpmdParser, "parsers/cpmd/test/examples/geo_opt/output.out", "json") must_== ParseResult.ParseSuccess + } } diff --git a/test/unittests/cpmd_4.1/geo_opt/GEOMETRY b/test/examples/geo_opt/GEOMETRY similarity index 100% rename from test/unittests/cpmd_4.1/geo_opt/GEOMETRY rename to test/examples/geo_opt/GEOMETRY diff --git a/test/unittests/cpmd_4.1/geo_opt/GEOMETRY.xyz b/test/examples/geo_opt/GEOMETRY.xyz similarity index 100% rename from test/unittests/cpmd_4.1/geo_opt/GEOMETRY.xyz rename to test/examples/geo_opt/GEOMETRY.xyz diff --git a/test/unittests/cpmd_4.1/geo_opt/GEO_OPT.xyz b/test/examples/geo_opt/GEO_OPT.xyz similarity index 100% rename from test/unittests/cpmd_4.1/geo_opt/GEO_OPT.xyz rename to test/examples/geo_opt/GEO_OPT.xyz diff --git a/test/unittests/cpmd_4.1/geo_opt/HESSIAN b/test/examples/geo_opt/HESSIAN similarity index 100% rename from test/unittests/cpmd_4.1/geo_opt/HESSIAN rename to test/examples/geo_opt/HESSIAN diff --git a/test/unittests/cpmd_4.1/geo_opt/LATEST b/test/examples/geo_opt/LATEST similarity index 100% rename from test/unittests/cpmd_4.1/geo_opt/LATEST rename to test/examples/geo_opt/LATEST diff --git a/test/unittests/cpmd_4.1/geo_opt/RESTART.1 b/test/examples/geo_opt/RESTART.1 similarity index 100% rename from test/unittests/cpmd_4.1/geo_opt/RESTART.1 rename to test/examples/geo_opt/RESTART.1 diff --git a/test/unittests/cpmd_4.1/geo_opt/input.inp b/test/examples/geo_opt/input.inp similarity index 100% rename from test/unittests/cpmd_4.1/geo_opt/input.inp rename to test/examples/geo_opt/input.inp diff --git a/test/unittests/cpmd_4.1/geo_opt/output.out b/test/examples/geo_opt/output.out similarity index 100% rename from test/unittests/cpmd_4.1/geo_opt/output.out rename to test/examples/geo_opt/output.out diff --git a/test/unittests/cpmd_4.1/geo_opt/run.sh b/test/examples/geo_opt/run.sh similarity index 100% rename from test/unittests/cpmd_4.1/geo_opt/run.sh rename to test/examples/geo_opt/run.sh diff --git a/test/unittests/cpmd_4.1/H_CVB_BLYP.psp b/test/unittests/cpmd_4.1/H_CVB_BLYP.psp new file mode 100755 index 0000000000000000000000000000000000000000..a9c4ec162a9a52e66eb0e830630d8d7cd57670cb --- /dev/null +++ b/test/unittests/cpmd_4.1/H_CVB_BLYP.psp @@ -0,0 +1,28 @@ +&ATOM + Z = 1 + ZV = 1 + XC = 1312 .666667 + TYPE = NORMCONSERVING CAR +&END +&INFO + ============================================================ + | hydrogen pseudopotential with | + | Exchange-Correlation Functional : | + | Slater exchange : .6667 | + | LDA correlation : Lee-Yang-Parr | + | Exchange GC : Becke (1988) | + | Correlation GC : Lee-Yang-Parr | + | Von Barth-Car normconserving PP after P. Giannozzi | + | ALPHA(CORE): .25 | + | .2829559 -1.961599 .4051810 | + | Note this is the PP used by Michiel Sprik | + ============================================================ +&END +&POTENTIAL + CAR + 0.25000 + 0.2829559 -1.9615990 0.405181 + 0.2829559 -1.9615990 0.405181 + 0.2829559 -1.9615990 0.405181 +&END + diff --git a/test/unittests/cpmd_4.1/O_MT_BLYP.psp b/test/unittests/cpmd_4.1/O_MT_BLYP.psp new file mode 100755 index 0000000000000000000000000000000000000000..f73f83750ed26f0a1ac7a600c091a53b9c0df60a --- /dev/null +++ b/test/unittests/cpmd_4.1/O_MT_BLYP.psp @@ -0,0 +1,1301 @@ +&ATOM + Z = 8 + ZV = 6 + XC = 1312 .666667 + TYPE = NORMCONSERVING NUMERIC +&END +&INFO + ============================================================ + | Pseudopotential Report Thu Nov 30 13:19:26 1995 | + ------------------------------------------------------------ + | Atomic Symbol : O | + | Atomic Number : 8 | + | Number of core states : 1 | + | Number of valence states : 2 | + | Exchange-Correlation Functional : | + | Slater exchange : .6667 | + | LDA correlation : Lee-Yang-Parr | + | Exchange GC : Becke (1988) | + | Correlation GC : Lee-Yang-Parr | + | Electron Configuration : N L Occupation | + | 1 S 2.0000 | + | 2 S 2.0000 | + | 2 P 4.0000 | + | Full Potential Total Energy -75.023693 | + | Trouiller-Martins normconserving PP | + | n l rc energy | + | 2 S 1.0500 -.87404 | + | 2 P 1.0500 -.33186 | + | 3 D 1.0500 -.33186 | + | Number of Mesh Points : 631 | + | Pseudoatom Total Energy -15.775323 | + ============================================================ +&END +&POTENTIAL + 631 + .78125000E-03 -.10010538E+02 -.25377186E+02 -.20655870E+02 + .79492188E-03 -.10010538E+02 -.25377186E+02 -.20655870E+02 + .80883301E-03 -.99910402E+01 -.25357688E+02 -.20636372E+02 + .82298759E-03 -.10064317E+02 -.25430964E+02 -.20709649E+02 + .83738987E-03 -.10143116E+02 -.25509764E+02 -.20788448E+02 + .85204419E-03 -.10120596E+02 -.25487243E+02 -.20765927E+02 + .86695496E-03 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created by CPMD + H 4.384451613130 4.000000000000 4.000000000000 0.000052740990 0.000000000000 0.000000000000 + H 3.615548386870 4.000000000000 4.000000000000 -0.000052740990 0.000000000000 0.000000000000 diff --git a/test/unittests/cpmd_4.1/geo_opt/bfgs/GEO_OPT.xyz b/test/unittests/cpmd_4.1/geo_opt/bfgs/GEO_OPT.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4b1df922939a47d3d0c7a8d8b627a6dad47068bf --- /dev/null +++ b/test/unittests/cpmd_4.1/geo_opt/bfgs/GEO_OPT.xyz @@ -0,0 +1,20 @@ + 2 + 1 + H 4.371000000000 4.000000000000 4.000000000000 + H 3.629000000000 4.000000000000 4.000000000000 + 2 + 2 + H 4.386613267056 4.000000000000 4.000000000000 + H 3.613386732944 4.000000000000 4.000000000000 + 2 + 3 + H 4.384560328257 4.000000000000 4.000000000000 + H 3.615439671743 4.000000000000 4.000000000000 + 2 + 4 + H 4.384483260689 4.000000000000 4.000000000000 + H 3.615516739311 4.000000000000 4.000000000000 + 2 + 5 + H 4.384451613130 4.000000000000 4.000000000000 + H 3.615548386870 4.000000000000 4.000000000000 diff --git a/test/unittests/cpmd_4.1/geo_opt/bfgs/HESSIAN b/test/unittests/cpmd_4.1/geo_opt/bfgs/HESSIAN new file mode 100644 index 0000000000000000000000000000000000000000..87abfb994d499847a053ade25466ab860be519c7 --- /dev/null +++ b/test/unittests/cpmd_4.1/geo_opt/bfgs/HESSIAN @@ -0,0 +1,7 @@ + 6 + 0.32162103301424910 2.6424233700674593E-013 3.0211452071429970E-013 -0.32162103301800982 -1.7076247922074472E-013 8.9700778872892222E-014 + 2.6424233700674583E-013 2.1710026863726043E-025 2.4821587770250913E-025 -2.6424233700983574E-013 -1.4029765453914316E-025 7.3697740531939222E-026 + 3.0211452071429965E-013 2.4821587770250913E-025 2.8379109031214153E-025 -3.0211452071783233E-013 -1.6040563044729485E-025 8.4260371788814519E-026 + -0.32162103301800987 -2.6424233700983574E-013 -3.0211452071783233E-013 0.32162103302177036 1.7076247922274146E-013 -8.9700778873941091E-014 + -1.7076247922074470E-013 -1.4029765453914316E-025 -1.6040563044729482E-025 1.7076247922274146E-013 9.0665165882740565E-026 -4.7626012654739061E-026 + 8.9700778872892222E-014 7.3697740531939222E-026 8.4260371788814519E-026 -8.9700778873941104E-014 -4.7626012654739061E-026 2.5017734863276278E-026 diff --git a/test/unittests/cpmd_4.1/geo_opt/bfgs/LATEST b/test/unittests/cpmd_4.1/geo_opt/bfgs/LATEST new file mode 100644 index 0000000000000000000000000000000000000000..478a14ba44c5fab2e46cd9b5618c667f6728f024 --- /dev/null +++ b/test/unittests/cpmd_4.1/geo_opt/bfgs/LATEST @@ -0,0 +1,2 @@ +./RESTART.1 + 6 diff --git a/test/unittests/cpmd_4.1/geo_opt/bfgs/RESTART.1 b/test/unittests/cpmd_4.1/geo_opt/bfgs/RESTART.1 new file mode 100644 index 0000000000000000000000000000000000000000..a868bd551de4b946f89b84b032d939b07d174c3a Binary files /dev/null and b/test/unittests/cpmd_4.1/geo_opt/bfgs/RESTART.1 differ diff --git a/test/unittests/cpmd_4.1/geo_opt/bfgs/input.inp b/test/unittests/cpmd_4.1/geo_opt/bfgs/input.inp new file mode 100755 index 0000000000000000000000000000000000000000..84ed8c17b20d6c56404ad92b301299ba9c7bafa0 --- /dev/null +++ b/test/unittests/cpmd_4.1/geo_opt/bfgs/input.inp @@ -0,0 +1,35 @@ +&INFO +isolated hydrogen molecule. +geometry optimization +&END + +&CPMD + OPTIMIZE GEOMETRY XYZ + CONVERGENCE ORBITALS + 1.0d-7 + CONVERGENCE GEOMETRY + 1.0d-4 +&END + +&SYSTEM + SYMMETRY + 1 + ANGSTROM + CELL + 8.00 1.0 1.0 0.0 0.0 0.0 + CUTOFF + 70.0 +&END + +&DFT + FUNCTIONAL LDA +&END + +&ATOMS +*H_MT_LDA.psp + LMAX=S + 2 + 4.371 4.000 4.000 + 3.629 4.000 4.000 +&END + diff --git a/test/unittests/cpmd_4.1/geo_opt/bfgs/output.out b/test/unittests/cpmd_4.1/geo_opt/bfgs/output.out new file mode 100644 index 0000000000000000000000000000000000000000..8aec0bb4f6af15c02e00693022e72c907a4541d3 --- /dev/null +++ b/test/unittests/cpmd_4.1/geo_opt/bfgs/output.out @@ -0,0 +1,397 @@ + cp_groups: we are using a 1 x 1 grid (groups x nprocs). + PROGRAM CPMD STARTED AT: 2016-07-15 12:18:48.376 + SETCNST| USING: CODATA 2006 UNITS + + + ****** ****** **** **** ****** + ******* ******* ********** ******* + *** ** *** ** **** ** ** *** + ** ** *** ** ** ** ** ** + ** ******* ** ** ** ** + *** ****** ** ** ** *** + ******* ** ** ** ******* + ****** ** ** ** ****** + + VERSION 4.1-rUnversioned directory + + COPYRIGHT + IBM RESEARCH DIVISION + MPI FESTKOERPERFORSCHUNG STUTTGART + + The CPMD consortium + Home Page: http://www.cpmd.org + Mailing List: cpmd-list@cpmd.org + E-mail: cpmd@cpmd.org + + + *** Jun 22 2016 -- 12:41:05 *** + + THE INPUT FILE IS: input.inp + THIS JOB RUNS ON: lenovo700 + THE CURRENT DIRECTORY IS: + /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/geo_opt + THE TEMPORARY DIRECTORY IS: + /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/geo_opt + THE PROCESS ID IS: 3514 + THE JOB WAS SUBMITTED BY: lauri + + + ****************************************************************************** + * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO * + ****************************************************************************** + * isolated hydrogen molecule. * + * geometry optimization * + ****************************************************************************** + + OPTIMIZATION OF IONIC POSITIONS + + USING SEED 123456 TO INIT. PSEUDO RANDOM NUMBER GEN. + PATH TO THE RESTART FILES: ./ + GRAM-SCHMIDT ORTHOGONALIZATION + MAXIMUM NUMBER OF STEPS: 10000 STEPS + MAXIMUM NUMBER OF ITERATIONS FOR SC: 10000 STEPS + PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS + STORE INTERMEDIATE RESULTS EVERY 10001 STEPS + STORE INTERMEDIATE RESULTS EVERY 10001 SELF-CONSISTENT STEPS + NUMBER OF DISTINCT RESTART FILES: 1 + TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR + FICTITIOUS ELECTRON MASS: 400.0000 + TIME STEP FOR ELECTRONS: 5.0000 + TIME STEP FOR IONS: 5.0000 + CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-07 + WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS + THRESHOLD FOR THE WF-HESSIAN IS 0.5000 + MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS: 10 + STEPS UNTIL DIIS RESET ON POOR PROGRESS: 10 + FULL ELECTRONIC GRADIENT IS USED + CONVERGENCE CRITERIA FOR GEOMETRY OPTIMIZATION: 1.000000E-04 + GEOMETRY OPTIMIZATION BY GDIIS/BFGS + SIZE OF GDIIS MATRIX: 5 +GEOMETRY OPTIMIZATION IS SAVED ON FILE GEO_OPT.xyz + EMPIRICAL INITIAL HESSIAN (DISCO PARAMETRISATION) + SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS + NUMBER OF SPLINE POINTS: 5000 + + EXCHANGE CORRELATION FUNCTIONALS + LDA EXCHANGE: NONE + LDA XC THROUGH PADE APPROXIMATION + S.GOEDECKER, J.HUTTER, M.TETER PRB 541703 (1996) + + *** DETSP| SIZE OF THE PROGRAM IS NOT AVAILABLE *** + + ***************************** ATOMS **************************** + NR TYPE X(BOHR) Y(BOHR) Z(BOHR) MBL + 1 H 8.259993 7.558904 7.558904 3 + 2 H 6.857816 7.558904 7.558904 3 + **************************************************************** + + NUMBER OF STATES: 1 + NUMBER OF ELECTRONS: 2.00000 + CHARGE: 0.00000 + ELECTRON TEMPERATURE(KELVIN): 0.00000 + OCCUPATION + 2.0 + + ============================================================ + | Pseudopotential Report Thu Jan 11 18:21:49 1996 | + ------------------------------------------------------------ + | Atomic Symbol : H | + | Atomic Number : 1 | + | Number of core states : 0 | + | Number of valence states : 1 | + | Exchange-Correlation Functional : | + | Slater exchange : .6667 | + | LDA correlation : Ceperley-Alder | + | Electron Configuration : N L Occupation | + | 1 S 1.0000 | + | Full Potential Total Energy -.445894 | + | Trouiller-Martins normconserving PP | + | n l rc energy | + | 1 S .5000 -.23366 | + | 2 P .5000 -.23366 | + | Number of Mesh Points : 511 | + | Pseudoatom Total Energy -.445889 | + ============================================================ + + **************************************************************** + * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL * + * H 1.0080 1.2000 NO S LOCAL * + **************************************************************** + + + PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA + NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES + 0 17133 136605 90 1281 5089 1 1 + G=0 COMPONENT ON PROCESSOR : 0 + PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA + + *** loadpa| SIZE OF THE PROGRAM IS NOT AVAILABLE *** + + OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN + NUMBER OF CPUS PER TASK 1 + OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN + + *** rggen| SIZE OF THE PROGRAM IS NOT AVAILABLE *** + + ************************** SUPERCELL *************************** + SYMMETRY: SIMPLE CUBIC + LATTICE CONSTANT(a.u.): 15.11781 + CELL DIMENSION: 15.1178 1.0000 1.0000 0.0000 0.0000 0.0000 + VOLUME(OMEGA IN BOHR^3): 3455.14726 + LATTICE VECTOR A1(BOHR): 15.1178 0.0000 0.0000 + LATTICE VECTOR A2(BOHR): 0.0000 15.1178 0.0000 + LATTICE VECTOR A3(BOHR): 0.0000 0.0000 15.1178 + RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0661 0.0000 0.0000 + RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0661 0.0000 + RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0661 + REAL SPACE MESH: 90 90 90 + WAVEFUNCTION CUTOFF(RYDBERG): 70.00000 + DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 280.00000 + NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 17133 + NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 136605 + **************************************************************** + + *** RINFORCE| SIZE OF THE PROGRAM IS NOT AVAILABLE *** + *** FFTPRP| SIZE OF THE PROGRAM IS NOT AVAILABLE *** + + GENERATE ATOMIC BASIS SET + H SLATER ORBITALS + 1S ALPHA= 1.0000 OCCUPATION= 1.00 + + + INITIALIZATION TIME: 0.48 SECONDS + + *** GMOPTS| SIZE OF THE PROGRAM IS NOT AVAILABLE *** + *** PHFAC| SIZE OF THE PROGRAM IS NOT AVAILABLE *** + NOTE: ATOMIC GUESS USING DISTRIBUTED LINALG WITH LANCZOS + *** ATOMWF| SIZE OF THE PROGRAM IS NOT AVAILABLE *** + ATRHO| CHARGE(R-SPACE): 2.000000 (G-SPACE): 2.000000 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 H 8.2600 7.5589 7.5589 0.000E+00 0.000E+00 0.000E+00 + 2 H 6.8578 7.5589 7.5589 0.000E+00 0.000E+00 0.000E+00 + + INITIALIZE EMPIRICAL HESSIAN + <<<<< ASSUMED BONDS >>>>> + 2 <--> 1 + TOTAL NUMBER OF MOLECULAR STRUCTURES: 1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 H 8.2600 7.5589 7.5589 0.000E+00 0.000E+00 0.000E+00 + 2 H 6.8578 7.5589 7.5589 0.000E+00 0.000E+00 0.000E+00 + CPU TIME FOR INITIALIZATION 0.83 SECONDS + + + ================================================================ + = GEOMETRY OPTIMIZATION = + ================================================================ + NFI GEMAX CNORM ETOT DETOT TCPU + EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS + 1 3.816E-02 2.886E-03 -1.096898 -1.097E+00 0.21 + 2 8.628E-03 1.041E-03 -1.130803 -3.391E-02 0.21 + 3 2.736E-03 2.293E-04 -1.132376 -1.572E-03 0.20 + 4 6.115E-04 4.235E-05 -1.132456 -8.056E-05 0.21 + 5 1.532E-04 7.007E-06 -1.132459 -3.315E-06 0.20 + 6 3.895E-05 1.396E-06 -1.132460 -1.338E-07 0.21 + 7 6.288E-06 4.459E-07 -1.132460 -7.717E-09 0.21 + 8 7.941E-07 1.282E-07 -1.132460 -4.283E-10 0.21 + 9 1.237E-07 2.861E-08 -1.132460 -1.992E-11 0.21 + 10 2.278E-08 5.401E-09 -1.132460 -8.606E-13 0.21 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 H 8.2600 7.5589 7.5589 -1.780E-02 8.421E-17 7.760E-17 + 2 H 6.8578 7.5589 7.5589 1.780E-02 1.778E-16 1.682E-16 + **************************************************************** + *** TOTAL STEP NR. 10 GEOMETRY STEP NR. 1 *** + *** GNMAX= 1.779860E-02 ETOT= -1.132460 *** + *** GNORM= 1.027603E-02 DETOT= 0.000E+00 *** + *** CNSTR= 0.000000E+00 TCPU= 2.07 *** + **************************************************************** + 1 5.012E-03 9.718E-04 -1.131471 9.887E-04 0.25 + 2 4.287E-04 1.613E-04 -1.132846 -1.375E-03 0.25 + 3 1.489E-04 3.429E-05 -1.132883 -3.658E-05 0.24 + 4 3.265E-05 6.786E-06 -1.132885 -1.887E-06 0.22 + 5 7.649E-06 9.659E-07 -1.132885 -9.037E-08 0.20 + 6 1.707E-06 2.336E-07 -1.132885 -2.124E-09 0.20 + 7 3.870E-07 5.941E-08 -1.132885 -9.984E-11 0.21 + 8 7.619E-08 1.498E-08 -1.132885 -5.241E-12 0.24 + 9 2.806E-08 2.950E-09 -1.132885 -1.432E-13 0.22 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 H 8.2895 7.5589 7.5589 2.695E-03 7.970E-17 7.714E-17 + 2 H 6.8283 7.5589 7.5589 -2.695E-03 1.350E-16 1.183E-16 + **************************************************************** + *** TOTAL STEP NR. 19 GEOMETRY STEP NR. 2 *** + *** GNMAX= 2.694583E-03 [2.95E-02] ETOT= -1.132885 *** + *** GNORM= 1.555718E-03 DETOT= -4.251E-04 *** + *** CNSTR= 0.000000E+00 TCPU= 2.02 *** + **************************************************************** + 1 6.188E-04 1.259E-04 -1.132872 1.251E-05 0.14 + 2 6.604E-05 2.142E-05 -1.132895 -2.326E-05 0.14 + 3 2.121E-05 4.085E-06 -1.132896 -6.178E-07 0.14 + 4 5.282E-06 7.354E-07 -1.132896 -2.729E-08 0.14 + 5 1.316E-06 1.026E-07 -1.132896 -1.177E-09 0.14 + 6 3.022E-07 2.511E-08 -1.132896 -2.822E-11 0.15 + 7 4.514E-08 6.465E-09 -1.132896 -1.464E-12 0.16 + 8 6.481E-09 1.550E-09 -1.132896 -7.150E-14 0.14 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 H 8.2856 7.5589 7.5589 2.320E-04 6.810E-17 9.413E-17 + 2 H 6.8322 7.5589 7.5589 -2.320E-04 1.697E-16 1.268E-16 + **************************************************************** + *** TOTAL STEP NR. 27 GEOMETRY STEP NR. 3 *** + *** GNMAX= 2.319650E-04 [3.88E-03] ETOT= -1.132896 *** + *** GNORM= 1.339250E-04 DETOT= -1.140E-05 *** + *** CNSTR= 0.000000E+00 TCPU= 1.13 *** + **************************************************************** + 1 2.342E-05 4.736E-06 -1.132896 -2.010E-08 0.13 + 2 2.423E-06 8.019E-07 -1.132896 -3.290E-08 0.13 + 3 7.883E-07 1.543E-07 -1.132896 -8.668E-10 0.13 + 4 1.573E-07 2.777E-08 -1.132896 -3.902E-11 0.13 + 5 3.639E-08 3.740E-09 -1.132896 -1.561E-12 0.14 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 H 8.2855 7.5589 7.5589 1.381E-04 1.267E-16 1.019E-16 + 2 H 6.8323 7.5589 7.5589 -1.381E-04 1.620E-16 1.442E-16 + **************************************************************** + *** TOTAL STEP NR. 32 GEOMETRY STEP NR. 4 *** + *** GNMAX= 1.381353E-04 [1.46E-04] ETOT= -1.132896 *** + *** GNORM= 7.975243E-05 DETOT= -5.391E-08 *** + *** CNSTR= 0.000000E+00 TCPU= 0.66 *** + **************************************************************** + 1 9.625E-06 1.945E-06 -1.132896 -8.527E-09 0.13 + 2 9.934E-07 3.289E-07 -1.132896 -5.549E-09 0.14 + 3 3.220E-07 6.333E-08 -1.132896 -1.457E-10 0.14 + 4 7.210E-08 1.115E-08 -1.132896 -6.622E-12 0.13 + 5 1.683E-08 1.567E-09 -1.132896 -4.368E-13 0.14 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + TOTAL INTEGRATED ELECTRONIC DENSITY + IN G-SPACE = 2.0000000000 + IN R-SPACE = 2.0000000000 + + (K+E1+L+N+X) TOTAL ENERGY = -1.13289611 A.U. + (K) KINETIC ENERGY = 1.06574787 A.U. + (E1=A-S+R) ELECTROSTATIC ENERGY = -0.49247553 A.U. + (S) ESELF = 0.66490380 A.U. + (R) ESR = 0.15550684 A.U. + (L) LOCAL PSEUDOPOTENTIAL ENERGY = -1.06363345 A.U. + (N) N-L PSEUDOPOTENTIAL ENERGY = 0.00000000 A.U. + (X) EXCHANGE-CORRELATION ENERGY = -0.64253500 A.U. + + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 H 8.2854 7.5589 7.5589 9.967E-05 9.505E-17 6.575E-17 + 2 H 6.8324 7.5589 7.5589 -9.967E-05 1.824E-16 1.335E-16 + **************************************************************** + *** TOTAL STEP NR. 37 GEOMETRY STEP NR. 5 *** + *** GNMAX= 9.966603E-05 [5.98E-05] ETOT= -1.132896 *** + *** GNORM= 5.754221E-05 DETOT= -1.423E-08 *** + *** CNSTR= 0.000000E+00 TCPU= 0.68 *** + **************************************************************** + ================================================================ + = END OF GEOMETRY OPTIMIZATION = + ================================================================ + + + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + **************************************************************** + * * + * FINAL RESULTS * + * * + **************************************************************** + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 H 8.2854 7.5589 7.5589 9.967E-05 9.505E-17 6.575E-17 + 2 H 6.8324 7.5589 7.5589 -9.967E-05 1.824E-16 1.335E-16 + + **************************************************************** + + + ELECTRONIC GRADIENT: + MAX. COMPONENT = 1.68333E-08 NORM = 1.56737E-09 + NUCLEAR GRADIENT: + MAX. COMPONENT = 9.96660E-05 NORM = 5.75422E-05 + + + TOTAL INTEGRATED ELECTRONIC DENSITY + IN G-SPACE = 2.0000000000 + IN R-SPACE = 2.0000000000 + + (K+E1+L+N+X) TOTAL ENERGY = -1.13289611 A.U. + (K) KINETIC ENERGY = 1.06574787 A.U. + (E1=A-S+R) ELECTROSTATIC ENERGY = -0.49247553 A.U. + (S) ESELF = 0.66490380 A.U. + (R) ESR = 0.15550684 A.U. + (L) LOCAL PSEUDOPOTENTIAL ENERGY = -1.06363345 A.U. + (N) N-L PSEUDOPOTENTIAL ENERGY = 0.00000000 A.U. + (X) EXCHANGE-CORRELATION ENERGY = -0.64253500 A.U. + + **************************************************************** + + + + **************************************************************** + * * + * TIMING * + * * + **************************************************************** + SUBROUTINE CALLS SELF TIME TOTAL TIME + AVERAGE MAXIMUM AVERAGE MAXIMUM + cpmd 1 0.01 0.01 7.87 7.87 + gmopts 1 0.00 0.00 7.40 7.40 + RGMOPT 1 0.01 0.01 7.40 7.40 + updwf 37 0.00 0.00 6.56 6.56 + forcedr 37 0.00 0.00 6.46 6.46 + forces 37 0.00 0.00 6.46 6.46 + forces_a 37 0.00 0.00 4.97 4.97 + rscpot 37 0.00 0.00 4.97 4.97 + vofrho 38 0.00 0.00 4.32 4.32 + INVFFTN 115 2.89 2.89 2.89 2.89 + VOFRHOB 38 0.14 0.14 2.81 2.81 + FWFFTN 77 1.77 1.77 1.77 1.77 + vpsi 39 0.17 0.17 1.58 1.58 + VOFRHOA 38 0.08 0.08 1.51 1.51 + xcener_new 38 0.12 0.12 1.35 1.35 + mikeu 38 1.24 1.24 1.24 1.24 + rhoofr 37 0.22 0.22 0.98 0.98 + initrun 1 0.00 0.00 0.83 0.83 + rinitwf 1 0.00 0.00 0.83 0.83 + ATOMWF 1 0.00 0.00 0.83 0.83 + ATRHO 1 0.35 0.35 0.39 0.39 + rinit 1 0.00 0.00 0.25 0.25 + rggen 1 0.01 0.01 0.25 0.25 + loadpa 1 0.01 0.01 0.25 0.25 + ppener 38 0.17 0.17 0.17 0.17 + EICALC 38 0.10 0.10 0.10 0.10 + RINFORCE 1 0.00 0.00 0.10 0.10 + dist_ksmat 1 0.00 0.00 0.10 0.10 + NUMPW 1 0.10 0.10 0.10 0.10 + loadpa_b 1 0.10 0.10 0.10 0.10 + FORMFN 1 0.09 0.09 0.09 0.09 + loadpa_c 1 0.09 0.09 0.09 0.09 + odiis 37 0.08 0.08 0.08 0.08 + loadpa_a 1 0.04 0.04 0.04 0.04 + potfor 5 0.03 0.03 0.03 0.03 + forces_b 37 0.01 0.01 0.01 0.01 + ortho 41 0.00 0.00 0.01 0.01 + rgs 41 0.01 0.01 0.01 0.01 + PUTPS 1 0.01 0.01 0.01 0.01 + **************************************************************** + + CPU TIME : 0 HOURS 0 MINUTES 7.86 SECONDS + ELAPSED TIME : 0 HOURS 0 MINUTES 7.88 SECONDS + *** CPMD| SIZE OF THE PROGRAM IS NOT AVAILABLE *** + + PROGRAM CPMD ENDED AT: 2016-07-15 12:18:56.253 diff --git a/test/unittests/cpmd_4.1/geo_opt/bfgs/run.sh b/test/unittests/cpmd_4.1/geo_opt/bfgs/run.sh new file mode 100755 index 0000000000000000000000000000000000000000..222042e49aa219ad6e922865b7797f786e068428 --- /dev/null +++ b/test/unittests/cpmd_4.1/geo_opt/bfgs/run.sh @@ -0,0 +1,3 @@ +export CPMD_PP_LIBRARY_PATH=../ +export OMP_NUM_THREADS=1 +cpmd41 input.inp > output.out diff --git a/test/unittests/cpmd_4.1/geo_opt/cg/DENSITY b/test/unittests/cpmd_4.1/geo_opt/cg/DENSITY new file mode 100644 index 0000000000000000000000000000000000000000..a57a9cc2aee466e7eb5f7150e6a7f12acb5c5a53 Binary files /dev/null and b/test/unittests/cpmd_4.1/geo_opt/cg/DENSITY differ diff --git a/test/unittests/cpmd_4.1/geo_opt/cg/ELF b/test/unittests/cpmd_4.1/geo_opt/cg/ELF new file mode 100644 index 0000000000000000000000000000000000000000..3ac8bb4eac931a522ae5ea77769ce35330245b0e Binary files /dev/null and b/test/unittests/cpmd_4.1/geo_opt/cg/ELF differ diff --git a/test/unittests/cpmd_4.1/geo_opt/cg/ELPOT b/test/unittests/cpmd_4.1/geo_opt/cg/ELPOT new file mode 100644 index 0000000000000000000000000000000000000000..1d697fa40dcf07902831cb34ed9f07fff9ac0c15 Binary files /dev/null and b/test/unittests/cpmd_4.1/geo_opt/cg/ELPOT differ diff --git a/test/unittests/cpmd_4.1/geo_opt/cg/GEOMETRY b/test/unittests/cpmd_4.1/geo_opt/cg/GEOMETRY new file mode 100644 index 0000000000000000000000000000000000000000..a08ea03d1011390c1f94a0f268e982f212618a5b --- /dev/null +++ b/test/unittests/cpmd_4.1/geo_opt/cg/GEOMETRY @@ -0,0 +1,3 @@ + 9.999995849130 10.107151764955 10.000000220004 -0.000004373887 -0.000046425069 0.000000276345 + 8.548078456050 8.970440564852 10.000000001758 0.000053758610 -0.000097749694 -0.000000001648 + 11.451921212151 8.970440110934 9.999999987957 -0.000051289499 -0.000099776217 0.000000001133 diff --git a/test/unittests/cpmd_4.1/geo_opt/cg/GEOMETRY.xyz b/test/unittests/cpmd_4.1/geo_opt/cg/GEOMETRY.xyz new file mode 100644 index 0000000000000000000000000000000000000000..b05d5b6f3d9dda0671efdca357a832aa3ae35b8f --- /dev/null +++ b/test/unittests/cpmd_4.1/geo_opt/cg/GEOMETRY.xyz @@ -0,0 +1,5 @@ + 3 +GEOMETRY FILE / created by CPMD + O 5.291769912044 5.348474380708 5.291772225011 -0.000002314561 -0.000024567089 0.000000146236 + H 4.523448315576 4.746952718285 5.291772109520 0.000028447831 -0.000051726910 -0.000000000872 + H 6.060095726023 4.746952478082 5.291772102217 -0.000027141234 -0.000052799300 0.000000000600 diff --git a/test/unittests/cpmd_4.1/geo_opt/cg/GEO_OPT.xyz b/test/unittests/cpmd_4.1/geo_opt/cg/GEO_OPT.xyz new file mode 100644 index 0000000000000000000000000000000000000000..70aa9815fbd847bcca7f6c3a763826dc20c38a91 --- /dev/null +++ b/test/unittests/cpmd_4.1/geo_opt/cg/GEO_OPT.xyz @@ -0,0 +1,70 @@ + 3 + 1 + O 5.291772108590 5.291772108590 5.291772108590 + H 4.498006292302 4.762594897731 5.291772108590 + H 6.085537924879 4.762594897731 5.291772108590 + 3 + 2 + O 5.291772108590 5.291898216613 5.291772108590 + H 4.497979592611 4.762527097180 5.291772108590 + H 6.085564624569 4.762527097180 5.291772108590 + 3 + 3 + O 5.291772108590 5.292636465865 5.291772108590 + H 4.497823289892 4.762130185831 5.291772108590 + H 6.085720927288 4.762130185831 5.291772108590 + 3 + 4 + O 5.291772108590 5.297696501652 5.291772108590 + H 4.496751975094 4.759409714896 5.291772108590 + H 6.086792242086 4.759409714896 5.291772108590 + 3 + 5 + O 5.291772108591 5.323155825642 5.291772108590 + H 4.491361706782 4.745721797683 5.291772108590 + H 6.092182510398 4.745721797683 5.291772108590 + 3 + 6 + O 5.291772108591 5.319189687308 5.291772108590 + H 4.492201420742 4.747854147041 5.291772108590 + H 6.091342796438 4.747854147041 5.291772108590 + 3 + 7 + O 5.291772108519 5.331211347424 5.291772108590 + H 4.503126760058 4.746652069917 5.291772108590 + H 6.080417457124 4.746652069914 5.291772108590 + 3 + 8 + O 5.291772108452 5.342493039648 5.291772108590 + H 4.513379613193 4.745523984111 5.291772108590 + H 6.070164603991 4.745523984105 5.291772108590 + 3 + 9 + O 5.291772108427 5.346770148730 5.291772108590 + H 4.517266669353 4.745096304828 5.291772108590 + H 6.066277547832 4.745096304821 5.291772108590 + 3 + 10 + O 5.291772108400 5.351267843840 5.291772108590 + H 4.521354195097 4.744646568572 5.291772108590 + H 6.062190022088 4.744646568565 5.291772108590 + 3 + 11 + O 5.291772108402 5.350893191107 5.291772108590 + H 4.521013708991 4.744684031076 5.291772108590 + H 6.062530508194 4.744684031068 5.291772108590 + 3 + 12 + O 5.291771821414 5.341683077021 5.291772108688 + H 4.529699998239 4.752174797691 5.291772108590 + H 6.053844186858 4.752174828033 5.291772108590 + 3 + 13 + O 5.291772038033 5.348634887525 5.291772108614 + H 4.523143571655 4.746520753717 5.291772108590 + H 6.060400637662 4.746520761151 5.291772108590 + 3 + 14 + O 5.291769912044 5.348474380708 5.291772225011 + H 4.523448315576 4.746952718285 5.291772109520 + H 6.060095726023 4.746952478082 5.291772102217 diff --git a/test/unittests/cpmd_4.1/geo_opt/cg/LATEST b/test/unittests/cpmd_4.1/geo_opt/cg/LATEST new file mode 100644 index 0000000000000000000000000000000000000000..6cd1425bd0f6941f06f06419b1f1f7cfb0e43a40 --- /dev/null +++ b/test/unittests/cpmd_4.1/geo_opt/cg/LATEST @@ -0,0 +1,2 @@ +./RESTART.1 + 15 diff --git a/test/unittests/cpmd_4.1/geo_opt/cg/RESTART.1 b/test/unittests/cpmd_4.1/geo_opt/cg/RESTART.1 new file mode 100644 index 0000000000000000000000000000000000000000..d4db05be3de6494fb6f0a784d45141fc67c74e2a Binary files /dev/null and b/test/unittests/cpmd_4.1/geo_opt/cg/RESTART.1 differ diff --git a/test/unittests/cpmd_4.1/geo_opt/cg/input.inp b/test/unittests/cpmd_4.1/geo_opt/cg/input.inp new file mode 100755 index 0000000000000000000000000000000000000000..2fb50a31f24ca6fcad66e21bb4302ef4471691f9 --- /dev/null +++ b/test/unittests/cpmd_4.1/geo_opt/cg/input.inp @@ -0,0 +1,68 @@ +&INFO +single water molecule with pbc. +geometry using adaptive convergence and +linear scaling geometry optimizer. +part 1 of visualization output. +&END + +&CPMD + OPTIMIZE GEOMETRY XYZ + HESSIAN UNITY + CONVERGENCE GEOMETRY + 3.0d-4 + CONVERGENCE ORBITALS + 1.0d-7 + CONVERGENCE INITIAL + 1.0d-5 + CONVERGENCE ADAPT + 0.02 + CONVERGENCE ENERGY + 0.05 + + CONJUGATE GRADIENTS IONS + + MAXSTEP + 100 + MAXCPUTIME + 1500 + + PRINT ENERGY ETOT1 ON + PRINT ENERGY ETOT2 ON + + STRUCTURE BONDS ANGLES + + ELF PARAMETERS + 0.0 0.0 + RHOOUT + ELECTROSTATIC POTENTIAL +&END + +&DFT + FUNCTIONAL BLYP + GC-CUTOFF + 1.0d-06 +&END + +&SYSTEM + SYMMETRY + 1 + CELL + 20.0 1.0 1.0 0.0 0.0 0.0 + CUTOFF + 70.0 +&END + +&ATOMS + +*O_MT_BLYP.psp KLEINMAN-BYLANDER + LMAX=P + 1 + 10.0 10.0 10.0 + +*H_CVB_BLYP.psp + LMAX=S + 2 + 8.5 9.0 10.0 + 11.5 9.0 10.0 + +&END diff --git a/test/unittests/cpmd_4.1/geo_opt/cg/output.out b/test/unittests/cpmd_4.1/geo_opt/cg/output.out new file mode 100644 index 0000000000000000000000000000000000000000..fe0860274993d5edf8e8aba0cc8c5ca1f13b5542 --- /dev/null +++ b/test/unittests/cpmd_4.1/geo_opt/cg/output.out @@ -0,0 +1,671 @@ + cp_groups: we are using a 1 x 1 grid (groups x nprocs). + PROGRAM CPMD STARTED AT: 2016-07-20 17:43:11.766 + SETCNST| USING: CODATA 2006 UNITS + + + ****** ****** **** **** ****** + ******* ******* ********** ******* + *** ** *** ** **** ** ** *** + ** ** *** ** ** ** ** ** + ** ******* ** ** ** ** + *** ****** ** ** ** *** + ******* ** ** ** ******* + ****** ** ** ** ****** + + VERSION 4.1-rUnversioned directory + + COPYRIGHT + IBM RESEARCH DIVISION + MPI FESTKOERPERFORSCHUNG STUTTGART + + The CPMD consortium + Home Page: http://www.cpmd.org + Mailing List: cpmd-list@cpmd.org + E-mail: cpmd@cpmd.org + + + *** Jun 22 2016 -- 12:41:05 *** + + THE INPUT FILE IS: input.inp + THIS JOB RUNS ON: lenovo700 + THE CURRENT DIRECTORY IS: + /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/geo_opt/cg + THE TEMPORARY DIRECTORY IS: + /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/geo_opt/cg + THE PROCESS ID IS: 20675 + THE JOB WAS SUBMITTED BY: lauri + + + ****************************************************************************** + * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO * + ****************************************************************************** + * single water molecule with pbc. * + * geometry using adaptive convergence and * + * linear scaling geometry optimizer. * + * part 1 of visualization output. * + ****************************************************************************** + + OPTIMIZATION OF IONIC POSITIONS + + USING SEED 123456 TO INIT. PSEUDO RANDOM NUMBER GEN. + PATH TO THE RESTART FILES: ./ + GRAM-SCHMIDT ORTHOGONALIZATION + MAXIMUM NUMBER OF STEPS: 100 STEPS + MAXIMUM NUMBER OF ITERATIONS FOR SC: 10000 STEPS + PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS + STORE INTERMEDIATE RESULTS EVERY 10001 STEPS + STORE INTERMEDIATE RESULTS EVERY 10001 SELF-CONSISTENT STEPS + NUMBER OF DISTINCT RESTART FILES: 1 + TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR + STORE ELECTRON DENSITY AT THE END OF THE RUN + PRINT ELECTROSTATIC POTENTIAL + FICTITIOUS ELECTRON MASS: 400.0000 + TIME STEP FOR ELECTRONS: 5.0000 + TIME STEP FOR IONS: 5.0000 + CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-07 + CONVERGENCE CRITERIA FOR WAVEFUNCTION RELATIVE TO + GRADIENT ON IONS: 2.0000E-02 + CONVERGENCE CRITERIA FOR RELAVTIVE WAVEFUNCTION + ENERGY CHANGE: 5.0000E-02 + WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS + THRESHOLD FOR THE WF-HESSIAN IS 0.5000 + MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS: 10 + STEPS UNTIL DIIS RESET ON POOR PROGRESS: 10 + FULL ELECTRONIC GRADIENT IS USED + CONVERGENCE CRITERIA FOR GEOMETRY OPTIMIZATION: 3.000000E-04 + GEOMETRY OPTIMIZATION BY CONJUGATE GRADIENT +GEOMETRY OPTIMIZATION IS SAVED ON FILE GEO_OPT.xyz + INITIAL HESSIAN IS UNIT MATRIX + SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS + NUMBER OF SPLINE POINTS: 5000 + + ================================================================ + = UNKNOWN KEYWORDS IN SECTION &CPMD = + = MAXCPUTIME = + = 1500 = + ================================================================ + + + EXCHANGE CORRELATION FUNCTIONALS + LDA EXCHANGE: SLATER (ALPHA = 0.66667) + LDA CORRELATION: LEE, YANG & PARR + [C.L. LEE, W. YANG, AND R.G. PARR, PRB 37785 (1988)] + GRADIENT CORRECTED FUNCTIONAL + DENSITY THRESHOLD: 1.00000E-06 + EXCHANGE ENERGY + [A.D. BECKE, PHYS. REV. A 38, 3098 (1988)] + PARAMETER BETA: 0.004200 + CORRELATION ENERGY + [LYP: C.L. LEE ET AL. PHYS. REV. B 37, 785 (1988)] + + *** DETSP| SIZE OF THE PROGRAM IS NOT AVAILABLE *** + + ***************************** ATOMS **************************** + NR TYPE X(BOHR) Y(BOHR) Z(BOHR) MBL + 1 O 10.000000 10.000000 10.000000 3 + 2 H 8.500000 9.000000 10.000000 3 + 3 H 11.500000 9.000000 10.000000 3 + **************************************************************** + + NUMBER OF STATES: 4 + NUMBER OF ELECTRONS: 8.00000 + CHARGE: 0.00000 + ELECTRON TEMPERATURE(KELVIN): 0.00000 + OCCUPATION + 2.0 2.0 2.0 2.0 + + ============================================================ + | Pseudopotential Report Thu Nov 30 13:19:26 1995 | + ------------------------------------------------------------ + | Atomic Symbol : O | + | Atomic Number : 8 | + | Number of core states : 1 | + | Number of valence states : 2 | + | Exchange-Correlation Functional : | + | Slater exchange : .6667 | + | LDA correlation : Lee-Yang-Parr | + | Exchange GC : Becke (1988) | + | Correlation GC : Lee-Yang-Parr | + | Electron Configuration : N L Occupation | + | 1 S 2.0000 | + | 2 S 2.0000 | + | 2 P 4.0000 | + | Full Potential Total Energy -75.023693 | + | Trouiller-Martins normconserving PP | + | n l rc energy | + | 2 S 1.0500 -.87404 | + | 2 P 1.0500 -.33186 | + | 3 D 1.0500 -.33186 | + | Number of Mesh Points : 631 | + | Pseudoatom Total Energy -15.775323 | + ============================================================ + + ============================================================ + | hydrogen pseudopotential with | + | Exchange-Correlation Functional : | + | Slater exchange : .6667 | + | LDA correlation : Lee-Yang-Parr | + | Exchange GC : Becke (1988) | + | Correlation GC : Lee-Yang-Parr | + | Von Barth-Car normconserving PP after P. Giannozzi | + | ALPHA(CORE): .25 | + | .2829559 -1.961599 .4051810 | + | Note this is the PP used by Michiel Sprik | + ============================================================ + + **************************************************************** + * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL * + * O 15.9994 1.2000 NO KLEINMAN S NONLOCAL * + * P LOCAL * + * H 1.0080 1.2000 NO S LOCAL * + **************************************************************** + + + PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA + NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES + 0 39559 316426 108 2233 8929 4 1 + G=0 COMPONENT ON PROCESSOR : 0 + PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA + + *** loadpa| SIZE OF THE PROGRAM IS NOT AVAILABLE *** + + OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN + NUMBER OF CPUS PER TASK 1 + OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN + + *** rggen| SIZE OF THE PROGRAM IS NOT AVAILABLE *** + + ************************** SUPERCELL *************************** + SYMMETRY: SIMPLE CUBIC + LATTICE CONSTANT(a.u.): 20.00000 + CELL DIMENSION: 20.0000 1.0000 1.0000 0.0000 0.0000 0.0000 + VOLUME(OMEGA IN BOHR^3): 8000.00000 + LATTICE VECTOR A1(BOHR): 20.0000 0.0000 0.0000 + LATTICE VECTOR A2(BOHR): 0.0000 20.0000 0.0000 + LATTICE VECTOR A3(BOHR): 0.0000 0.0000 20.0000 + RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0500 0.0000 0.0000 + RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0500 0.0000 + RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0500 + REAL SPACE MESH: 108 108 108 + WAVEFUNCTION CUTOFF(RYDBERG): 70.00000 + DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 280.00000 + NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 39559 + NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 316426 + **************************************************************** + + *** RINFORCE| SIZE OF THE PROGRAM IS NOT AVAILABLE *** + *** FFTPRP| SIZE OF THE PROGRAM IS NOT AVAILABLE *** + + GENERATE ATOMIC BASIS SET + O SLATER ORBITALS + 2S ALPHA= 2.2458 OCCUPATION= 2.00 + 2P ALPHA= 2.2266 OCCUPATION= 4.00 + H SLATER ORBITALS + 1S ALPHA= 1.0000 OCCUPATION= 1.00 + + + INITIALIZATION TIME: 1.23 SECONDS + + *** GMOPTS| SIZE OF THE PROGRAM IS NOT AVAILABLE *** + *** PHFAC| SIZE OF THE PROGRAM IS NOT AVAILABLE *** + NOTE: ATOMIC GUESS USING DISTRIBUTED LINALG WITH LANCZOS + *** ATOMWF| SIZE OF THE PROGRAM IS NOT AVAILABLE *** + ATRHO| CHARGE(R-SPACE): 8.000000 (G-SPACE): 8.000000 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0000 10.0000 0.000E+00 0.000E+00 0.000E+00 + 2 H 8.5000 9.0000 10.0000 0.000E+00 0.000E+00 0.000E+00 + 3 H 11.5000 9.0000 10.0000 0.000E+00 0.000E+00 0.000E+00 + + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0000 10.0000 0.000E+00 0.000E+00 0.000E+00 + 2 H 8.5000 9.0000 10.0000 0.000E+00 0.000E+00 0.000E+00 + 3 H 11.5000 9.0000 10.0000 0.000E+00 0.000E+00 0.000E+00 + DEFAULT WAVEFUNCTION ENERGY TOLERANCE: 1.0000E-04 + CPU TIME FOR INITIALIZATION 3.40 SECONDS + + + ================================================================ + = GEOMETRY OPTIMIZATION = + ================================================================ + NFI GEMAX CNORM ETOT DETOT TCPU + EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS + 1 3.971E-02 4.702E-03 -16.768409 -1.677E+01 1.54 + 2 2.360E-02 1.912E-03 -17.066259 -2.978E-01 1.55 + 3 8.521E-03 8.789E-04 -17.130679 -6.442E-02 1.59 + 4 5.077E-03 4.267E-04 -17.144081 -1.340E-02 1.59 + 5 3.113E-03 1.677E-04 -17.146522 -2.441E-03 1.53 + 6 1.407E-03 8.565E-05 -17.147088 -5.660E-04 1.54 + 7 4.687E-04 4.874E-05 -17.147241 -1.527E-04 1.61 + 8 3.019E-04 2.686E-05 -17.147295 -5.437E-05 1.55 + 9 1.315E-04 1.366E-05 -17.147313 -1.771E-05 1.54 + 10 9.306E-05 5.817E-06 -17.147316 -3.781E-06 1.55 + 11 3.547E-05 1.936E-06 -17.147317 -6.733E-07 1.55 + 12 1.322E-05 9.842E-07 -17.147317 -8.306E-08 1.57 + 13 4.116E-06 6.286E-07 -17.147317 -1.918E-08 1.59 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0000 10.0000 -7.391E-13 -3.295E-02 -2.438E-15 + 2 H 8.5000 9.0000 10.0000 6.977E-03 1.772E-02 5.020E-14 + 3 H 11.5000 9.0000 10.0000 -6.977E-03 1.772E-02 8.647E-14 + **************************************************************** + *** TOTAL STEP NR. 13 GEOMETRY STEP NR. 1 *** + *** GNMAX= 3.295382E-02 ETOT= -17.147317 *** + *** GNORM= 1.418573E-02 DETOT= 0.000E+00 *** + *** CNSTR= 0.000000E+00 TCPU= 20.32 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 6.5908E-04 + 1 4.961E-05 1.429E-05 -17.147328 -1.113E-05 1.54 + 2 4.244E-05 4.269E-06 -17.147330 -1.731E-06 1.57 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0002 10.0000 -3.783E-13 -2.984E-02 -2.640E-15 + 2 H 8.4999 8.9999 10.0000 6.967E-03 1.763E-02 5.015E-14 + 3 H 11.5001 8.9999 10.0000 -6.967E-03 1.763E-02 8.629E-14 + **************************************************************** + *** TOTAL STEP NR. 15 GEOMETRY STEP NR. 2 *** + *** GNMAX= 2.984369E-02 [2.38E-04] ETOT= -17.147330 *** + *** GNORM= 1.337177E-02 DETOT= -1.286E-05 *** + *** CNSTR= 0.000000E+00 TCPU= 3.12 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 5.9687E-04 + WAVEFUNCTION ENERGY TOLERANCE: 6.4290E-07 + 1 2.957E-04 8.603E-05 -17.147336 -5.493E-06 1.01 + 2 2.528E-04 2.591E-05 -17.147397 -6.196E-05 1.02 + 3 4.836E-05 1.601E-05 -17.147403 -5.659E-06 1.00 + 4 5.690E-05 6.431E-06 -17.147405 -1.794E-06 1.00 + 5 2.555E-05 2.085E-06 -17.147405 -3.619E-07 1.03 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0016 10.0000 1.609E-12 -3.037E-02 1.736E-14 + 2 H 8.4997 8.9991 10.0000 6.338E-03 1.715E-02 -2.342E-14 + 3 H 11.5003 8.9991 10.0000 -6.338E-03 1.715E-02 9.296E-15 + **************************************************************** + *** TOTAL STEP NR. 20 GEOMETRY STEP NR. 3 *** + *** GNMAX= 3.036861E-02 [1.40E-03] ETOT= -17.147405 *** + *** GNORM= 1.329516E-02 DETOT= -7.526E-05 *** + *** CNSTR= 0.000000E+00 TCPU= 5.06 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 5.9687E-04 + WAVEFUNCTION ENERGY TOLERANCE: 3.7632E-06 + 1 1.982E-03 5.740E-04 -17.144730 2.676E-03 1.00 + 2 1.753E-03 1.732E-04 -17.147502 -2.773E-03 1.00 + 3 3.055E-04 1.069E-04 -17.147763 -2.608E-04 1.01 + 4 2.989E-04 4.316E-05 -17.147843 -7.972E-05 1.01 + 5 1.641E-04 1.374E-05 -17.147859 -1.613E-05 1.40 + 6 9.014E-05 4.438E-06 -17.147861 -2.128E-06 1.45 + 7 2.357E-05 2.042E-06 -17.147861 -3.282E-07 1.27 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0112 10.0000 1.530E-11 -2.676E-02 -7.646E-14 + 2 H 8.4976 8.9940 10.0000 2.710E-03 1.399E-02 -3.667E-14 + 3 H 11.5024 8.9940 10.0000 -2.710E-03 1.399E-02 -1.270E-14 + **************************************************************** + *** TOTAL STEP NR. 27 GEOMETRY STEP NR. 4 *** + *** GNMAX= 2.676148E-02 [9.56E-03] ETOT= -17.147861 *** + *** GNORM= 1.116799E-02 DETOT= -4.561E-04 *** + *** CNSTR= 0.000000E+00 TCPU= 8.15 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 5.3523E-04 + WAVEFUNCTION ENERGY TOLERANCE: 2.2805E-05 + 1 9.887E-03 2.869E-03 -17.070166 7.770E-02 1.07 + 2 9.675E-03 9.048E-04 -17.137638 -6.747E-02 1.14 + 3 2.099E-03 5.658E-04 -17.145966 -8.329E-03 1.11 + 4 1.276E-03 2.359E-04 -17.148220 -2.253E-03 1.06 + 5 7.694E-04 7.559E-05 -17.148684 -4.644E-04 1.12 + 6 4.530E-04 2.437E-05 -17.148744 -5.989E-05 1.54 + 7 9.013E-05 9.142E-06 -17.148753 -8.473E-06 1.60 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0593 10.0000 8.301E-11 9.223E-04 7.454E-14 + 2 H 8.4874 8.9681 10.0000 -1.343E-02 -1.227E-03 -1.117E-13 + 3 H 11.5126 8.9681 10.0000 1.343E-02 -1.227E-03 -1.398E-13 + **************************************************************** + *** TOTAL STEP NR. 34 GEOMETRY STEP NR. 5 *** + *** GNMAX= 1.342630E-02 [4.81E-02] ETOT= -17.148753 *** + *** GNORM= 6.363013E-03 DETOT= -8.912E-04 *** + *** CNSTR= 0.000000E+00 TCPU= 8.65 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 2.6853E-04 + WAVEFUNCTION ENERGY TOLERANCE: 4.4558E-05 + 1 1.540E-03 4.472E-04 -17.146877 1.876E-03 1.13 + 2 1.316E-03 1.327E-04 -17.148576 -1.699E-03 1.04 + 3 2.668E-04 8.053E-05 -17.148724 -1.480E-04 1.02 + 4 3.437E-04 3.296E-05 -17.148769 -4.505E-05 1.09 + 5 1.437E-04 1.112E-05 -17.148779 -9.623E-06 1.15 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0518 10.0000 7.255E-11 -1.221E-02 9.967E-14 + 2 H 8.4890 8.9721 10.0000 -1.109E-02 1.220E-03 -9.934E-14 + 3 H 11.5110 8.9721 10.0000 1.109E-02 1.220E-03 -1.212E-13 + **************************************************************** + *** TOTAL STEP NR. 39 GEOMETRY STEP NR. 6 *** + *** GNMAX= 1.220561E-02 [7.49E-03] ETOT= -17.148779 *** + *** GNORM= 6.650343E-03 DETOT= -2.620E-05 *** + *** CNSTR= 0.000000E+00 TCPU= 5.44 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 2.4411E-04 + WAVEFUNCTION ENERGY TOLERANCE: 1.3101E-06 + 1 4.353E-03 1.333E-03 -17.132866 1.591E-02 1.09 + 2 3.286E-03 3.943E-04 -17.147648 -1.478E-02 1.18 + 3 7.080E-04 2.279E-04 -17.148797 -1.149E-03 1.10 + 4 8.458E-04 7.971E-05 -17.149164 -3.667E-04 1.26 + 5 3.136E-04 2.675E-05 -17.149222 -5.836E-05 1.22 + 6 1.558E-04 7.975E-06 -17.149231 -8.326E-06 1.13 + 7 4.548E-05 3.638E-06 -17.149232 -9.071E-07 1.35 + 8 2.143E-05 1.665E-06 -17.149232 -1.619E-07 1.07 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0745 10.0000 -7.031E-09 -1.266E-03 -1.277E-11 + 2 H 8.5097 8.9699 10.0000 -8.015E-03 -2.340E-04 -7.708E-14 + 3 H 11.4903 8.9699 10.0000 8.015E-03 -2.340E-04 -5.675E-14 + **************************************************************** + *** TOTAL STEP NR. 47 GEOMETRY STEP NR. 7 *** + *** GNMAX= 8.015201E-03 [2.27E-02] ETOT= -17.149232 *** + *** GNORM= 3.803506E-03 DETOT= -4.532E-04 *** + *** CNSTR= 0.000000E+00 TCPU= 9.41 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 1.6030E-04 + WAVEFUNCTION ENERGY TOLERANCE: 2.2658E-05 + 1 4.080E-03 1.250E-03 -17.135054 1.418E-02 1.17 + 2 3.472E-03 3.701E-04 -17.148063 -1.301E-02 1.02 + 3 6.678E-04 2.140E-04 -17.149075 -1.012E-03 1.57 + 4 7.610E-04 7.460E-05 -17.149400 -3.243E-04 1.16 + 5 2.835E-04 2.444E-05 -17.149451 -5.139E-05 1.11 + 6 1.532E-04 7.436E-06 -17.149458 -7.025E-06 1.31 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0958 10.0000 -5.810E-08 4.757E-03 -2.485E-11 + 2 H 8.5291 8.9677 10.0000 -5.186E-03 -1.644E-03 -5.142E-14 + 3 H 11.4709 8.9677 10.0000 5.186E-03 -1.644E-03 4.695E-15 + **************************************************************** + *** TOTAL STEP NR. 53 GEOMETRY STEP NR. 8 *** + *** GNMAX= 5.185855E-03 [2.13E-02] ETOT= -17.149458 *** + *** GNORM= 3.015155E-03 DETOT= -2.262E-04 *** + *** CNSTR= 0.000000E+00 TCPU= 7.35 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 1.0372E-04 + WAVEFUNCTION ENERGY TOLERANCE: 1.1312E-05 + 1 1.542E-03 4.728E-04 -17.147434 2.025E-03 1.05 + 2 1.292E-03 1.394E-04 -17.149299 -1.866E-03 1.02 + 3 2.494E-04 7.980E-05 -17.149443 -1.432E-04 1.17 + 4 4.039E-04 2.763E-05 -17.149488 -4.528E-05 1.00 + 5 1.456E-04 9.542E-06 -17.149495 -7.227E-06 1.01 + 6 6.381E-05 3.012E-06 -17.149496 -1.111E-06 1.03 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.1039 10.0000 -6.583E-08 4.736E-03 -2.946E-11 + 2 H 8.5364 8.9669 10.0000 -4.064E-03 -2.130E-03 -4.375E-14 + 3 H 11.4636 8.9669 10.0000 4.064E-03 -2.130E-03 2.615E-14 + **************************************************************** + *** TOTAL STEP NR. 59 GEOMETRY STEP NR. 9 *** + *** GNMAX= 4.736494E-03 [8.08E-03] ETOT= -17.149496 *** + *** GNORM= 2.677911E-03 DETOT= -3.799E-05 *** + *** CNSTR= 0.000000E+00 TCPU= 6.27 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 9.4730E-05 + WAVEFUNCTION ENERGY TOLERANCE: 1.8997E-06 + 1 1.622E-03 4.978E-04 -17.147223 2.273E-03 1.00 + 2 1.356E-03 1.467E-04 -17.149289 -2.066E-03 1.00 + 3 2.539E-04 8.385E-05 -17.149447 -1.584E-04 1.01 + 4 3.518E-04 2.872E-05 -17.149497 -5.003E-05 1.00 + 5 1.321E-04 9.593E-06 -17.149505 -7.770E-06 1.01 + 6 6.534E-05 3.077E-06 -17.149506 -1.124E-06 1.01 + 7 1.620E-05 1.509E-06 -17.149506 -1.431E-07 1.03 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.1124 10.0000 -1.630E-07 4.986E-03 -3.427E-11 + 2 H 8.5441 8.9661 10.0000 -2.927E-03 -2.678E-03 -3.387E-14 + 3 H 11.4559 8.9661 10.0000 2.927E-03 -2.678E-03 5.108E-14 + **************************************************************** + *** TOTAL STEP NR. 66 GEOMETRY STEP NR. 10 *** + *** GNMAX= 4.986323E-03 [8.50E-03] ETOT= -17.149506 *** + *** GNORM= 2.502079E-03 DETOT= -1.034E-05 *** + *** CNSTR= 0.000000E+00 TCPU= 7.07 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 9.4730E-05 + WAVEFUNCTION ENERGY TOLERANCE: 5.1679E-07 + 1 1.356E-04 4.181E-05 -17.149491 1.571E-05 1.01 + 2 1.184E-04 1.228E-05 -17.149505 -1.453E-05 1.01 + 3 2.997E-05 6.989E-06 -17.149506 -1.108E-06 1.00 + 4 4.464E-05 2.461E-06 -17.149507 -3.431E-07 1.04 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.1117 10.0000 9.939E-08 3.190E-03 -3.388E-11 + 2 H 8.5435 8.9662 10.0000 -3.008E-03 -2.594E-03 -3.510E-14 + 3 H 11.4565 8.9662 10.0000 3.008E-03 -2.594E-03 4.859E-14 + **************************************************************** + *** TOTAL STEP NR. 70 GEOMETRY STEP NR. 11 *** + *** GNMAX= 3.189667E-03 [7.08E-04] ETOT= -17.149507 *** + *** GNORM= 2.153376E-03 DETOT= -2.685E-07 *** + *** CNSTR= 0.000000E+00 TCPU= 4.07 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 6.3793E-05 + WAVEFUNCTION ENERGY TOLERANCE: 1.0000E-07 + 1 3.688E-03 1.062E-03 -17.138042 1.146E-02 1.01 + 2 3.776E-03 3.191E-04 -17.147906 -9.864E-03 1.01 + 3 7.688E-04 1.962E-04 -17.148936 -1.030E-03 1.01 + 4 6.242E-04 8.639E-05 -17.149214 -2.784E-04 1.00 + 5 3.079E-04 2.904E-05 -17.149282 -6.723E-05 1.01 + 6 2.189E-04 1.083E-05 -17.149293 -1.083E-05 1.03 + 7 6.169E-05 5.645E-06 -17.149295 -2.445E-06 1.02 + 8 3.115E-05 3.492E-06 -17.149296 -7.882E-07 1.02 + 9 2.342E-05 1.884E-06 -17.149296 -2.867E-07 1.02 + 10 1.839E-05 8.792E-07 -17.149296 -9.964E-08 1.04 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0943 10.0000 -1.644E-06 -1.363E-02 -9.848E-09 + 2 H 8.5599 8.9803 10.0000 8.405E-03 6.635E-03 2.374E-09 + 3 H 11.4401 8.9803 10.0000 -8.405E-03 6.635E-03 -2.242E-09 + **************************************************************** + *** TOTAL STEP NR. 80 GEOMETRY STEP NR. 12 *** + *** GNMAX= 1.362949E-02 [1.74E-02] ETOT= -17.149296 *** + *** GNORM= 6.791364E-03 DETOT= 2.106E-04 *** + *** CNSTR= 0.000000E+00 TCPU= 10.16 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 6.3793E-05 + WAVEFUNCTION ENERGY TOLERANCE: 1.0529E-05 + 1 2.795E-03 8.045E-04 -17.143109 6.187E-03 1.00 + 2 2.980E-03 2.497E-04 -17.148629 -5.519E-03 1.01 + 3 5.668E-04 1.529E-04 -17.149331 -7.027E-04 1.01 + 4 3.765E-04 6.566E-05 -17.149499 -1.679E-04 1.01 + 5 2.341E-04 2.135E-05 -17.149537 -3.753E-05 1.01 + 6 1.369E-04 7.601E-06 -17.149542 -5.348E-06 1.02 + 7 2.993E-05 3.546E-06 -17.149543 -1.033E-06 1.05 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.1075 10.0000 2.435E-06 1.839E-04 -1.333E-07 + 2 H 8.5475 8.9696 10.0000 -3.491E-04 -4.948E-04 -1.065E-09 + 3 H 11.4525 8.9696 10.0000 3.493E-04 -4.945E-04 7.300E-09 + **************************************************************** + *** TOTAL STEP NR. 87 GEOMETRY STEP NR. 13 *** + *** GNMAX= 4.948057E-04 [1.31E-02] ETOT= -17.149543 *** + *** GNORM= 2.919357E-04 DETOT= -2.470E-04 *** + *** CNSTR= 0.000000E+00 TCPU= 7.11 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 9.8961E-06 + WAVEFUNCTION ENERGY TOLERANCE: 1.2348E-05 + 1 8.168E-05 2.169E-05 -17.149539 3.881E-06 1.02 + 2 9.494E-05 7.108E-06 -17.149543 -4.083E-06 1.02 + 3 2.084E-05 4.009E-06 -17.149544 -7.611E-07 1.01 + 4 2.304E-05 1.727E-06 -17.149544 -1.229E-07 1.04 + 5 1.180E-05 6.809E-07 -17.149544 -2.646E-08 1.03 + 6 3.253E-06 2.683E-07 -17.149544 -5.266E-09 1.03 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + TOTAL INTEGRATED ELECTRONIC DENSITY + IN G-SPACE = 8.0000000000 + IN R-SPACE = 8.0000000000 + + (K+E1+L+N+X) TOTAL ENERGY = -17.14954423 A.U. + (K+E1+L+N+X) ENERGY SUM(1) = -17.14954423 A.U. + (K) KINETIC ENERGY = 12.82260705 A.U. + (E1=A-S+R) ELECTROSTATIC ENERGY = -11.42506072 A.U. + (S) ESELF = 12.63317221 A.U. + (R) ESR = 0.81479892 A.U. + (L) LOCAL PSEUDOPOTENTIAL ENERGY = -16.08805584 A.U. + (N) N-L PSEUDOPOTENTIAL ENERGY = 1.73100145 A.U. + (X) EXCHANGE-CORRELATION ENERGY = -4.19003616 A.U. + GRADIENT CORRECTION ENERGY = -0.24919567 A.U. + + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.1072 10.0000 -4.374E-06 -4.643E-05 2.763E-07 + 2 H 8.5481 8.9704 10.0000 5.376E-05 -9.775E-05 -1.648E-09 + 3 H 11.4519 8.9704 10.0000 -5.129E-05 -9.978E-05 1.133E-09 + **************************************************************** + *** TOTAL STEP NR. 93 GEOMETRY STEP NR. 14 *** + *** GNMAX= 9.977622E-05 [8.16E-04] ETOT= -17.149544 *** + *** GNORM= 5.498019E-05 DETOT= -1.118E-06 *** + *** CNSTR= 0.000000E+00 TCPU= 6.16 *** + **************************************************************** + ================================================================ + = END OF GEOMETRY OPTIMIZATION = + ================================================================ + + + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + DENSITY WRITTEN TO FILE DENSITY + DENSITY WRITTEN TO FILE ELPOT + + CALCULATE ELF FUNCTION + DENSITY WRITTEN TO FILE ELF + ELF: MINIMUM OF ELF = 0.00000000 + ELF: MAXIMUM OF ELF = 0.99452119 + + **************************************************************** + * * + * FINAL RESULTS * + * * + **************************************************************** + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.1072 10.0000 -4.374E-06 -4.643E-05 2.763E-07 + 2 H 8.5481 8.9704 10.0000 5.376E-05 -9.775E-05 -1.648E-09 + 3 H 11.4519 8.9704 10.0000 -5.129E-05 -9.978E-05 1.133E-09 + + **************************************************************** + + + ELECTRONIC GRADIENT: + MAX. COMPONENT = 3.25319E-06 NORM = 2.68312E-07 + NUCLEAR GRADIENT: + MAX. COMPONENT = 9.97762E-05 NORM = 5.49802E-05 + + + TOTAL INTEGRATED ELECTRONIC DENSITY + IN G-SPACE = 8.0000000000 + IN R-SPACE = 8.0000000000 + + (K+E1+L+N+X) TOTAL ENERGY = -17.14954423 A.U. + (K+E1+L+N+X) ENERGY SUM(1) = -17.14954813 A.U. + (K) KINETIC ENERGY = 12.82260314 A.U. + (E1=A-S+R) ELECTROSTATIC ENERGY = -11.42506072 A.U. + (S) ESELF = 12.63317221 A.U. + (R) ESR = 0.81479892 A.U. + (L) LOCAL PSEUDOPOTENTIAL ENERGY = -16.08805584 A.U. + (N) N-L PSEUDOPOTENTIAL ENERGY = 1.73100145 A.U. + (X) EXCHANGE-CORRELATION ENERGY = -4.19003616 A.U. + GRADIENT CORRECTION ENERGY = -0.24919567 A.U. + + <<<<< ASSUMED BONDS >>>>> + 2 <--> 1 3 <--> 1 + TOTAL NUMBER OF MOLECULAR STRUCTURES: 1 + BONDS + ATOM 1 ATOM 2 TYPE 1 TYPE 2 DISTANCE (BOHR, ANGSTROM) + 2 1 H O 1.84396 0.97578 + 3 1 H O 1.84396 0.97578 + ANGLES + ATOM NUMBERS ATOM TYPES BOND ANGLES(DEGREES) + 2 1 3 H O H 103.8851 + **************************************************************** + + + + **************************************************************** + * * + * TIMING * + * * + **************************************************************** + SUBROUTINE CALLS SELF TIME TOTAL TIME + AVERAGE MAXIMUM AVERAGE MAXIMUM + cpmd 1 0.02 0.02 115.29 115.29 + gmopts 1 0.00 0.00 114.07 114.07 + RGMOPT 1 0.01 0.01 114.07 114.07 + updwf 93 0.01 0.01 108.24 108.24 + forcedr 93 0.00 0.00 106.30 106.30 + forces 93 0.04 0.04 106.30 106.30 + forces_a 93 0.00 0.00 90.35 90.35 + rscpot 93 0.00 0.00 90.25 90.25 + vofrho 94 0.00 0.00 83.04 83.04 + VOFRHOB 94 1.07 1.07 75.16 75.16 + INVFFTN 771 41.03 41.03 41.03 41.03 + GCENER 94 16.91 16.91 34.41 34.41 + FWFFTN 664 33.90 33.90 33.90 33.90 + GRADEN 94 3.23 3.23 21.22 21.22 + vpsi 96 1.73 1.73 15.54 15.54 + rhoofr 95 1.78 1.78 9.53 9.53 + VOFRHOA 94 0.39 0.39 7.88 7.88 + xcener_new 94 0.49 0.49 6.90 6.90 + lypuu 94 6.41 6.41 6.41 6.41 + initrun 1 0.00 0.00 3.40 3.40 + rinitwf 1 0.00 0.00 3.39 3.39 + ATOMWF 1 0.00 0.00 3.39 3.39 + RHOPRI 1 1.20 1.20 2.31 2.31 + odiis 93 1.64 1.64 1.67 1.67 + ppener 94 0.92 0.92 0.92 0.92 + ATRHO 1 0.78 0.78 0.87 0.87 + forces_b 93 0.08 0.08 0.76 0.76 + EICALC 95 0.76 0.76 0.76 0.76 + RINFORCE 1 0.00 0.00 0.51 0.51 + rinit 1 0.00 0.00 0.48 0.48 + rggen 1 0.02 0.02 0.48 0.48 + loadpa 1 0.04 0.04 0.47 0.47 + dist_ksmat 1 0.01 0.01 0.41 0.41 + potfor 16 0.34 0.34 0.34 0.34 + ovlap 93 0.21 0.21 0.29 0.29 + ortho 106 0.00 0.00 0.28 0.28 + NLIN 2 0.28 0.28 0.28 0.28 + rgs 106 0.22 0.22 0.28 0.28 + fnonloc 96 0.14 0.14 0.23 0.23 + FORMFN 2 0.19 0.19 0.19 0.19 + loadpa_b 1 0.18 0.18 0.18 0.18 + NUMPW 1 0.18 0.18 0.18 0.18 + loadpa_c 1 0.17 0.17 0.17 0.17 + ROTATE 93 0.17 0.17 0.17 0.17 + **************************************************************** + + CPU TIME : 0 HOURS 1 MINUTES 55.25 SECONDS + ELAPSED TIME : 0 HOURS 1 MINUTES 55.30 SECONDS + *** CPMD| SIZE OF THE PROGRAM IS NOT AVAILABLE *** + + PROGRAM CPMD ENDED AT: 2016-07-20 17:45:07.060 diff --git a/test/unittests/cpmd_4.1/geo_opt/cg/run.sh b/test/unittests/cpmd_4.1/geo_opt/cg/run.sh new file mode 100755 index 0000000000000000000000000000000000000000..74ce0ca5a55a21a25741d586bcf4cb42c8f14590 --- /dev/null +++ b/test/unittests/cpmd_4.1/geo_opt/cg/run.sh @@ -0,0 +1,3 @@ +export CPMD_PP_LIBRARY_PATH=../../ +export OMP_NUM_THREADS=1 +cpmd41 input.inp > output.out diff --git a/test/unittests/cpmd_4.1/geo_opt/lbfgs/DENSITY b/test/unittests/cpmd_4.1/geo_opt/lbfgs/DENSITY new file mode 100644 index 0000000000000000000000000000000000000000..4434ed8d169d9c6d00e505b31b55badad1799f59 Binary files /dev/null and b/test/unittests/cpmd_4.1/geo_opt/lbfgs/DENSITY differ diff --git a/test/unittests/cpmd_4.1/geo_opt/lbfgs/ELF b/test/unittests/cpmd_4.1/geo_opt/lbfgs/ELF new file mode 100644 index 0000000000000000000000000000000000000000..ed992ba4662380c2cd2a26c592a997579a7fd1bc Binary files /dev/null and b/test/unittests/cpmd_4.1/geo_opt/lbfgs/ELF differ diff --git a/test/unittests/cpmd_4.1/geo_opt/lbfgs/ELPOT b/test/unittests/cpmd_4.1/geo_opt/lbfgs/ELPOT new file mode 100644 index 0000000000000000000000000000000000000000..c56de05d92dcd48d074f105d7a1945842980763e Binary files /dev/null and b/test/unittests/cpmd_4.1/geo_opt/lbfgs/ELPOT differ diff --git a/test/unittests/cpmd_4.1/geo_opt/lbfgs/GEOMETRY b/test/unittests/cpmd_4.1/geo_opt/lbfgs/GEOMETRY new file mode 100644 index 0000000000000000000000000000000000000000..a48a206eb5fde1397827749a24ebe23af617899d --- /dev/null +++ b/test/unittests/cpmd_4.1/geo_opt/lbfgs/GEOMETRY @@ -0,0 +1,3 @@ + 10.000050834320 10.087269876676 9.999988808214 0.000040666684 -0.000108319486 -0.000001584334 + 8.547673174029 8.950474822912 10.000000273303 -0.000122563896 -0.000205096079 0.000000068905 + 11.452323757503 8.950476672646 10.000000280484 0.000091320052 -0.000180516257 0.000000055047 diff --git a/test/unittests/cpmd_4.1/geo_opt/lbfgs/GEOMETRY.xyz b/test/unittests/cpmd_4.1/geo_opt/lbfgs/GEOMETRY.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4742a5ebab1d3c42e5caf8f93cb0172284ae756f --- /dev/null +++ b/test/unittests/cpmd_4.1/geo_opt/lbfgs/GEOMETRY.xyz @@ -0,0 +1,5 @@ + 3 +GEOMETRY FILE / created by CPMD + O 5.291799008954 5.337953338521 5.291766186152 0.000021519882 -0.000057320204 -0.000000838393 + H 4.523233849567 4.736387302652 5.291772253216 -0.000064858021 -0.000108532171 0.000000036463 + H 6.060308743850 4.736388281489 5.291772257016 0.000048324491 -0.000095525089 0.000000029130 diff --git a/test/unittests/cpmd_4.1/geo_opt/lbfgs/GEO_OPT.xyz b/test/unittests/cpmd_4.1/geo_opt/lbfgs/GEO_OPT.xyz new file mode 100644 index 0000000000000000000000000000000000000000..dd61ddb708d81af88331cf66b668510c96b2d96e --- /dev/null +++ b/test/unittests/cpmd_4.1/geo_opt/lbfgs/GEO_OPT.xyz @@ -0,0 +1,45 @@ + 3 + 1 + O 5.291772108590 5.291772108590 5.291772108590 + H 4.498006292302 4.762594897731 5.291772108590 + H 6.085537924879 4.762594897731 5.291772108590 + 3 + 2 + O 5.291772108590 5.309210521221 5.291772108590 + H 4.494314217718 4.753219332672 5.291772108590 + H 6.089229999462 4.753219332672 5.291772108590 + 3 + 3 + O 5.291772108551 5.317672603005 5.291772108590 + H 4.498509966439 4.746896932292 5.291772108590 + H 6.085034250743 4.746896932290 5.291772108590 + 3 + 4 + O 5.291772088093 5.355929614087 5.291772108536 + H 4.525207495742 4.728547210982 5.291772108590 + H 6.058336719496 4.728547232821 5.291772108589 + 3 + 5 + O 5.291771174741 5.337279157825 5.291772114930 + H 4.519311492028 4.736684379727 5.291772108672 + H 6.064232662538 4.736684201343 5.291772108672 + 3 + 6 + O 5.291776811609 5.335658385017 5.291772064066 + H 4.520979542723 4.736756449589 5.291772073465 + H 6.062563408315 4.736757529981 5.291772125170 + 3 + 7 + O 5.291776472555 5.337608904997 5.291771788335 + H 4.524206449997 4.735858425210 5.291772062765 + H 6.059338737703 4.735857427888 5.291772138656 + 3 + 8 + O 5.291773022811 5.337596386942 5.291773632708 + H 4.523395620539 4.736151356765 5.291772217358 + H 6.060156057899 4.736144941903 5.291772223261 + 3 + 9 + O 5.291799008954 5.337953338521 5.291766186152 + H 4.523233849567 4.736387302652 5.291772253216 + H 6.060308743850 4.736388281489 5.291772257016 diff --git a/test/unittests/cpmd_4.1/geo_opt/lbfgs/LATEST b/test/unittests/cpmd_4.1/geo_opt/lbfgs/LATEST new file mode 100644 index 0000000000000000000000000000000000000000..a0ef7529de2c26c83c7777d04327a1da03e645b4 --- /dev/null +++ b/test/unittests/cpmd_4.1/geo_opt/lbfgs/LATEST @@ -0,0 +1,2 @@ +./RESTART.1 + 10 diff --git a/test/unittests/cpmd_4.1/geo_opt/lbfgs/RESTART.1 b/test/unittests/cpmd_4.1/geo_opt/lbfgs/RESTART.1 new file mode 100644 index 0000000000000000000000000000000000000000..ead98551f9f66d23505627a7cfdd48d33726c533 Binary files /dev/null and b/test/unittests/cpmd_4.1/geo_opt/lbfgs/RESTART.1 differ diff --git a/test/unittests/cpmd_4.1/geo_opt/lbfgs/input.inp b/test/unittests/cpmd_4.1/geo_opt/lbfgs/input.inp new file mode 100755 index 0000000000000000000000000000000000000000..90b82501c37be02d32e2544247471a2ab0c31e62 --- /dev/null +++ b/test/unittests/cpmd_4.1/geo_opt/lbfgs/input.inp @@ -0,0 +1,70 @@ +&INFO +single water molecule with pbc. +geometry using adaptive convergence and +linear scaling geometry optimizer. +part 1 of visualization output. +&END + +&CPMD + OPTIMIZE GEOMETRY XYZ + HESSIAN UNITY + CONVERGENCE GEOMETRY + 3.0d-4 + CONVERGENCE ORBITALS + 1.0d-7 + CONVERGENCE INITIAL + 1.0d-5 + CONVERGENCE ADAPT + 0.02 + CONVERGENCE ENERGY + 0.05 + + LBFGS NREM + 20 + PRINT LSCAL ON + + MAXSTEP + 100 + MAXCPUTIME + 1500 + + PRINT ENERGY ETOT1 ON + PRINT ENERGY ETOT2 ON + + STRUCTURE BONDS ANGLES + + ELF PARAMETERS + 0.0 0.0 + RHOOUT + ELECTROSTATIC POTENTIAL +&END + +&DFT + FUNCTIONAL BLYP + GC-CUTOFF + 1.0d-06 +&END + +&SYSTEM + SYMMETRY + 1 + CELL + 20.0 1.0 1.0 0.0 0.0 0.0 + CUTOFF + 70.0 +&END + +&ATOMS + +*O_MT_BLYP.psp KLEINMAN-BYLANDER + LMAX=P + 1 + 10.0 10.0 10.0 + +*H_CVB_BLYP.psp + LMAX=S + 2 + 8.5 9.0 10.0 + 11.5 9.0 10.0 + +&END diff --git a/test/unittests/cpmd_4.1/geo_opt/lbfgs/output.out b/test/unittests/cpmd_4.1/geo_opt/lbfgs/output.out new file mode 100644 index 0000000000000000000000000000000000000000..921a92b956acb0e18cf7ecff16e344b92bc6323b --- /dev/null +++ b/test/unittests/cpmd_4.1/geo_opt/lbfgs/output.out @@ -0,0 +1,642 @@ + cp_groups: we are using a 1 x 1 grid (groups x nprocs). + PROGRAM CPMD STARTED AT: 2016-07-20 17:29:01.750 + SETCNST| USING: CODATA 2006 UNITS + + + ****** ****** **** **** ****** + ******* ******* ********** ******* + *** ** *** ** **** ** ** *** + ** ** *** ** ** ** ** ** + ** ******* ** ** ** ** + *** ****** ** ** ** *** + ******* ** ** ** ******* + ****** ** ** ** ****** + + VERSION 4.1-rUnversioned directory + + COPYRIGHT + IBM RESEARCH DIVISION + MPI FESTKOERPERFORSCHUNG STUTTGART + + The CPMD consortium + Home Page: http://www.cpmd.org + Mailing List: cpmd-list@cpmd.org + E-mail: cpmd@cpmd.org + + + *** Jun 22 2016 -- 12:41:05 *** + + THE INPUT FILE IS: input.inp + THIS JOB RUNS ON: lenovo700 + THE CURRENT DIRECTORY IS: + /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/geo_opt/lbfgs + THE TEMPORARY DIRECTORY IS: + /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/geo_opt/lbfgs + THE PROCESS ID IS: 19986 + THE JOB WAS SUBMITTED BY: lauri + + + ****************************************************************************** + * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO * + ****************************************************************************** + * single water molecule with pbc. * + * geometry using adaptive convergence and * + * linear scaling geometry optimizer. * + * part 1 of visualization output. * + ****************************************************************************** + + OPTIMIZATION OF IONIC POSITIONS + + USING SEED 123456 TO INIT. PSEUDO RANDOM NUMBER GEN. + PATH TO THE RESTART FILES: ./ + GRAM-SCHMIDT ORTHOGONALIZATION + MAXIMUM NUMBER OF STEPS: 100 STEPS + MAXIMUM NUMBER OF ITERATIONS FOR SC: 10000 STEPS + PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS + STORE INTERMEDIATE RESULTS EVERY 10001 STEPS + STORE INTERMEDIATE RESULTS EVERY 10001 SELF-CONSISTENT STEPS + NUMBER OF DISTINCT RESTART FILES: 1 + TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR + STORE ELECTRON DENSITY AT THE END OF THE RUN + PRINT ELECTROSTATIC POTENTIAL + FICTITIOUS ELECTRON MASS: 400.0000 + TIME STEP FOR ELECTRONS: 5.0000 + TIME STEP FOR IONS: 5.0000 + CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-07 + CONVERGENCE CRITERIA FOR WAVEFUNCTION RELATIVE TO + GRADIENT ON IONS: 2.0000E-02 + CONVERGENCE CRITERIA FOR RELAVTIVE WAVEFUNCTION + ENERGY CHANGE: 5.0000E-02 + WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS + THRESHOLD FOR THE WF-HESSIAN IS 0.5000 + MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS: 10 + STEPS UNTIL DIIS RESET ON POOR PROGRESS: 10 + FULL ELECTRONIC GRADIENT IS USED + CONVERGENCE CRITERIA FOR GEOMETRY OPTIMIZATION: 3.000000E-04 + GEOMETRY OPTIMIZATION BY LOW-MEMORY BFGS +GEOMETRY OPTIMIZATION IS SAVED ON FILE GEO_OPT.xyz + INITIAL HESSIAN IS UNIT MATRIX + SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS + NUMBER OF SPLINE POINTS: 5000 + + ================================================================ + = UNKNOWN KEYWORDS IN SECTION &CPMD = + = MAXCPUTIME = + = 1500 = + ================================================================ + + + EXCHANGE CORRELATION FUNCTIONALS + LDA EXCHANGE: SLATER (ALPHA = 0.66667) + LDA CORRELATION: LEE, YANG & PARR + [C.L. LEE, W. YANG, AND R.G. PARR, PRB 37785 (1988)] + GRADIENT CORRECTED FUNCTIONAL + DENSITY THRESHOLD: 1.00000E-06 + EXCHANGE ENERGY + [A.D. BECKE, PHYS. REV. A 38, 3098 (1988)] + PARAMETER BETA: 0.004200 + CORRELATION ENERGY + [LYP: C.L. LEE ET AL. PHYS. REV. B 37, 785 (1988)] + + *** DETSP| SIZE OF THE PROGRAM IS NOT AVAILABLE *** + + ***************************** ATOMS **************************** + NR TYPE X(BOHR) Y(BOHR) Z(BOHR) MBL + 1 O 10.000000 10.000000 10.000000 3 + 2 H 8.500000 9.000000 10.000000 3 + 3 H 11.500000 9.000000 10.000000 3 + **************************************************************** + + NUMBER OF STATES: 4 + NUMBER OF ELECTRONS: 8.00000 + CHARGE: 0.00000 + ELECTRON TEMPERATURE(KELVIN): 0.00000 + OCCUPATION + 2.0 2.0 2.0 2.0 + + ============================================================ + | Pseudopotential Report Thu Nov 30 13:19:26 1995 | + ------------------------------------------------------------ + | Atomic Symbol : O | + | Atomic Number : 8 | + | Number of core states : 1 | + | Number of valence states : 2 | + | Exchange-Correlation Functional : | + | Slater exchange : .6667 | + | LDA correlation : Lee-Yang-Parr | + | Exchange GC : Becke (1988) | + | Correlation GC : Lee-Yang-Parr | + | Electron Configuration : N L Occupation | + | 1 S 2.0000 | + | 2 S 2.0000 | + | 2 P 4.0000 | + | Full Potential Total Energy -75.023693 | + | Trouiller-Martins normconserving PP | + | n l rc energy | + | 2 S 1.0500 -.87404 | + | 2 P 1.0500 -.33186 | + | 3 D 1.0500 -.33186 | + | Number of Mesh Points : 631 | + | Pseudoatom Total Energy -15.775323 | + ============================================================ + + ============================================================ + | hydrogen pseudopotential with | + | Exchange-Correlation Functional : | + | Slater exchange : .6667 | + | LDA correlation : Lee-Yang-Parr | + | Exchange GC : Becke (1988) | + | Correlation GC : Lee-Yang-Parr | + | Von Barth-Car normconserving PP after P. Giannozzi | + | ALPHA(CORE): .25 | + | .2829559 -1.961599 .4051810 | + | Note this is the PP used by Michiel Sprik | + ============================================================ + + **************************************************************** + * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL * + * O 15.9994 1.2000 NO KLEINMAN S NONLOCAL * + * P LOCAL * + * H 1.0080 1.2000 NO S LOCAL * + **************************************************************** + + + PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA + NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES + 0 39559 316426 108 2233 8929 4 1 + G=0 COMPONENT ON PROCESSOR : 0 + PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA + + *** loadpa| SIZE OF THE PROGRAM IS NOT AVAILABLE *** + + OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN + NUMBER OF CPUS PER TASK 1 + OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN + + *** rggen| SIZE OF THE PROGRAM IS NOT AVAILABLE *** + + ************************** SUPERCELL *************************** + SYMMETRY: SIMPLE CUBIC + LATTICE CONSTANT(a.u.): 20.00000 + CELL DIMENSION: 20.0000 1.0000 1.0000 0.0000 0.0000 0.0000 + VOLUME(OMEGA IN BOHR^3): 8000.00000 + LATTICE VECTOR A1(BOHR): 20.0000 0.0000 0.0000 + LATTICE VECTOR A2(BOHR): 0.0000 20.0000 0.0000 + LATTICE VECTOR A3(BOHR): 0.0000 0.0000 20.0000 + RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0500 0.0000 0.0000 + RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0500 0.0000 + RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0500 + REAL SPACE MESH: 108 108 108 + WAVEFUNCTION CUTOFF(RYDBERG): 70.00000 + DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 280.00000 + NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 39559 + NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 316426 + **************************************************************** + + *** RINFORCE| SIZE OF THE PROGRAM IS NOT AVAILABLE *** + *** FFTPRP| SIZE OF THE PROGRAM IS NOT AVAILABLE *** + + GENERATE ATOMIC BASIS SET + O SLATER ORBITALS + 2S ALPHA= 2.2458 OCCUPATION= 2.00 + 2P ALPHA= 2.2266 OCCUPATION= 4.00 + H SLATER ORBITALS + 1S ALPHA= 1.0000 OCCUPATION= 1.00 + + + INITIALIZATION TIME: 1.22 SECONDS + + *** GMOPTS| SIZE OF THE PROGRAM IS NOT AVAILABLE *** + *** PHFAC| SIZE OF THE PROGRAM IS NOT AVAILABLE *** + NOTE: ATOMIC GUESS USING DISTRIBUTED LINALG WITH LANCZOS + *** ATOMWF| SIZE OF THE PROGRAM IS NOT AVAILABLE *** + ATRHO| CHARGE(R-SPACE): 8.000000 (G-SPACE): 8.000000 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0000 10.0000 0.000E+00 0.000E+00 0.000E+00 + 2 H 8.5000 9.0000 10.0000 0.000E+00 0.000E+00 0.000E+00 + 3 H 11.5000 9.0000 10.0000 0.000E+00 0.000E+00 0.000E+00 + + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0000 10.0000 0.000E+00 0.000E+00 0.000E+00 + 2 H 8.5000 9.0000 10.0000 0.000E+00 0.000E+00 0.000E+00 + 3 H 11.5000 9.0000 10.0000 0.000E+00 0.000E+00 0.000E+00 + DEFAULT WAVEFUNCTION ENERGY TOLERANCE: 1.0000E-04 + CPU TIME FOR INITIALIZATION 3.45 SECONDS + + + ================================================================ + = GEOMETRY OPTIMIZATION = + ================================================================ + NFI GEMAX CNORM ETOT DETOT TCPU + EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS + 1 3.971E-02 4.702E-03 -16.768409 -1.677E+01 1.66 + 2 2.360E-02 1.912E-03 -17.066259 -2.978E-01 1.62 + 3 8.521E-03 8.789E-04 -17.130679 -6.442E-02 1.59 + 4 5.077E-03 4.267E-04 -17.144081 -1.340E-02 1.77 + 5 3.113E-03 1.677E-04 -17.146522 -2.441E-03 1.58 + 6 1.407E-03 8.565E-05 -17.147088 -5.660E-04 1.62 + 7 4.687E-04 4.874E-05 -17.147241 -1.527E-04 1.80 + 8 3.019E-04 2.686E-05 -17.147295 -5.437E-05 1.65 + 9 1.315E-04 1.366E-05 -17.147313 -1.771E-05 1.63 + 10 9.306E-05 5.817E-06 -17.147316 -3.781E-06 1.66 + 11 3.547E-05 1.936E-06 -17.147317 -6.733E-07 1.68 + 12 1.322E-05 9.842E-07 -17.147317 -8.306E-08 1.81 + 13 4.116E-06 6.286E-07 -17.147317 -1.918E-08 1.73 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0000 10.0000 -7.391E-13 -3.295E-02 -2.438E-15 + 2 H 8.5000 9.0000 10.0000 6.977E-03 1.772E-02 5.020E-14 + 3 H 11.5000 9.0000 10.0000 -6.977E-03 1.772E-02 8.647E-14 + **************************************************************** + *** TOTAL STEP NR. 13 GEOMETRY STEP NR. 1 *** + *** GNMAX= 3.295382E-02 ETOT= -17.147317 *** + *** GNORM= 1.418573E-02 DETOT= 0.000E+00 *** + *** CNSTR= 0.000000E+00 TCPU= 21.81 *** + **************************************************************** + ENTERING LIMITED MEMORY BFGS OPTIMIZER + L-BFGS INPUT OPTIONS: + NREM: 20 + NTRUST: 0 + NRESTT: 0 + NTRSTR: 0 + + L-BFGS COMPILED-IN OPTIONS: + STEP_INI_L: 0.50000000 + STEP_MIN_L: ************ + STEP_MAX_L: 0.50000000 + STEP_BMB_L: ************ + + JUMP=0, INITIALIZING L-BFGS + JUMP=2, FORMING L-BFGS STEP + JUMP=3, PERFORMING L-BFGS STEP + TRUST RADIUS STEP: 0.50000 + PREDICTED STEP SIZE: 0.04256 + PERFORMED STEP SIZE: 0.04256 + WAVEFUNCTION GRADIENT TOLERANCE: 6.5908E-04 + 1 6.810E-03 1.973E-03 -17.111476 3.584E-02 1.60 + 2 6.406E-03 6.120E-04 -17.143753 -3.228E-02 1.56 + 3 1.278E-03 3.823E-04 -17.147312 -3.559E-03 1.54 + 4 8.925E-04 1.560E-04 -17.148333 -1.021E-03 1.57 + 5 5.472E-04 4.900E-05 -17.148538 -2.051E-04 1.57 + 6 2.968E-04 1.573E-05 -17.148563 -2.560E-05 1.63 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0330 10.0000 4.610E-11 -8.746E-03 -1.017E-13 + 2 H 8.4930 8.9823 10.0000 -5.140E-03 6.773E-03 1.516E-13 + 3 H 11.5070 8.9823 10.0000 5.140E-03 6.773E-03 1.497E-13 + **************************************************************** + *** TOTAL STEP NR. 19 GEOMETRY STEP NR. 2 *** + *** GNMAX= 8.746143E-03 [3.30E-02] ETOT= -17.148563 *** + *** GNORM= 4.956266E-03 DETOT= -1.246E-03 *** + *** CNSTR= 0.000000E+00 TCPU= 9.48 *** + **************************************************************** + JUMP=4, TESTING L-BFGS STEP + ENERGY DECREASED FROM -17.147317 TO -17.148563 + STEP PASSED WOLFE CONDITIONS + JUMP=2, FORMING L-BFGS STEP + JUMP=3, PERFORMING L-BFGS STEP + TRUST RADIUS STEP: 0.50000 + PREDICTED STEP SIZE: 0.02583 + PERFORMED STEP SIZE: 0.02583 + WAVEFUNCTION GRADIENT TOLERANCE: 1.7492E-04 + WAVEFUNCTION ENERGY TOLERANCE: 6.2315E-05 + 1 3.323E-03 9.476E-04 -17.140647 7.916E-03 1.11 + 2 2.539E-03 2.828E-04 -17.148105 -7.458E-03 1.01 + 3 4.467E-04 1.721E-04 -17.148731 -6.255E-04 1.01 + 4 5.962E-04 6.517E-05 -17.148940 -2.093E-04 1.09 + 5 2.617E-04 2.109E-05 -17.148978 -3.830E-05 1.02 + 6 1.389E-04 6.986E-06 -17.148984 -5.186E-06 1.03 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0489 10.0000 4.253E-09 -5.968E-03 1.127E-11 + 2 H 8.5010 8.9703 10.0000 -6.941E-03 3.039E-03 8.121E-14 + 3 H 11.4990 8.9703 10.0000 6.941E-03 3.039E-03 8.177E-14 + **************************************************************** + *** TOTAL STEP NR. 25 GEOMETRY STEP NR. 3 *** + *** GNMAX= 6.941247E-03 [1.60E-02] ETOT= -17.148984 *** + *** GNORM= 4.088518E-03 DETOT= -4.201E-04 *** + *** CNSTR= 0.000000E+00 TCPU= 6.29 *** + **************************************************************** + JUMP=4, TESTING L-BFGS STEP + ENERGY DECREASED FROM -17.148563 TO -17.148984 + STEP PASSED WOLFE CONDITIONS + JUMP=2, FORMING L-BFGS STEP + JUMP=3, PERFORMING L-BFGS STEP + TRUST RADIUS STEP: 0.50000 + PREDICTED STEP SIZE: 0.11279 + PERFORMED STEP SIZE: 0.11279 + WAVEFUNCTION GRADIENT TOLERANCE: 1.3882E-04 + WAVEFUNCTION ENERGY TOLERANCE: 2.1005E-05 + 1 1.423E-02 4.218E-03 -16.983886 1.651E-01 1.00 + 2 1.233E-02 1.317E-03 -17.127042 -1.432E-01 1.00 + 3 2.779E-03 8.347E-04 -17.142953 -1.591E-02 1.00 + 4 1.545E-03 3.478E-04 -17.147928 -4.975E-03 1.02 + 5 1.186E-03 1.149E-04 -17.148948 -1.021E-03 1.02 + 6 7.698E-04 3.534E-05 -17.149090 -1.416E-04 1.07 + 7 2.472E-04 1.408E-05 -17.149109 -1.868E-05 1.07 + 8 1.091E-04 6.654E-06 -17.149112 -3.215E-06 1.10 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.1212 10.0000 1.058E-06 1.697E-02 -7.310E-09 + 2 H 8.5514 8.9357 10.0000 -6.575E-03 -8.981E-03 -9.450E-11 + 3 H 11.4486 8.9357 10.0000 6.575E-03 -8.981E-03 -9.454E-11 + **************************************************************** + *** TOTAL STEP NR. 33 GEOMETRY STEP NR. 4 *** + *** GNMAX= 1.696817E-02 [7.23E-02] ETOT= -17.149112 *** + *** GNORM= 7.715074E-03 DETOT= -1.283E-04 *** + *** CNSTR= 0.000000E+00 TCPU= 8.30 *** + **************************************************************** + JUMP=4, TESTING L-BFGS STEP + ENERGY DECREASED FROM -17.148984 TO -17.149112 + STEP PASSED WOLFE CONDITIONS + JUMP=2, FORMING L-BFGS STEP + JUMP=3, PERFORMING L-BFGS STEP + TRUST RADIUS STEP: 0.50000 + PREDICTED STEP SIZE: 0.04431 + PERFORMED STEP SIZE: 0.04431 + WAVEFUNCTION GRADIENT TOLERANCE: 1.3882E-04 + WAVEFUNCTION ENERGY TOLERANCE: 6.4170E-06 + 1 7.015E-03 2.064E-03 -17.109514 3.960E-02 1.53 + 2 5.848E-03 6.062E-04 -17.145472 -3.596E-02 1.36 + 3 1.074E-03 3.569E-04 -17.148382 -2.910E-03 1.31 + 4 1.489E-03 1.401E-04 -17.149290 -9.078E-04 1.52 + 5 5.775E-04 4.839E-05 -17.149478 -1.881E-04 1.39 + 6 2.647E-04 1.749E-05 -17.149510 -3.225E-05 1.05 + 7 8.950E-05 9.556E-06 -17.149516 -6.534E-06 1.05 + 8 7.037E-05 5.671E-06 -17.149519 -2.472E-06 1.13 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0860 10.0000 -5.473E-06 2.754E-03 4.926E-08 + 2 H 8.5403 8.9510 10.0000 -2.308E-03 -8.790E-04 3.381E-08 + 3 H 11.4597 8.9510 10.0000 2.309E-03 -8.802E-04 -1.583E-08 + **************************************************************** + *** TOTAL STEP NR. 41 GEOMETRY STEP NR. 5 *** + *** GNMAX= 2.753968E-03 [3.52E-02] ETOT= -17.149519 *** + *** GNORM= 1.482931E-03 DETOT= -4.070E-04 *** + *** CNSTR= 0.000000E+00 TCPU= 10.35 *** + **************************************************************** + JUMP=4, TESTING L-BFGS STEP + ENERGY DECREASED FROM -17.149112 TO -17.149519 + STEP PASSED WOLFE CONDITIONS + JUMP=2, FORMING L-BFGS STEP + JUMP=3, PERFORMING L-BFGS STEP + TRUST RADIUS STEP: 0.50000 + PREDICTED STEP SIZE: 0.00541 + PERFORMED STEP SIZE: 0.00541 + WAVEFUNCTION GRADIENT TOLERANCE: 5.5079E-05 + WAVEFUNCTION ENERGY TOLERANCE: 2.0349E-05 + 1 5.895E-04 1.857E-04 -17.149187 3.316E-04 1.01 + 2 7.244E-04 5.566E-05 -17.149490 -3.025E-04 1.12 + 3 1.107E-04 3.405E-05 -17.149521 -3.086E-05 1.12 + 4 1.465E-04 1.488E-05 -17.149529 -8.173E-06 1.13 + 5 7.077E-05 5.246E-06 -17.149531 -1.970E-06 1.14 + 6 3.811E-05 1.976E-06 -17.149531 -3.439E-07 1.14 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0829 10.0000 8.574E-06 -1.697E-03 5.341E-07 + 2 H 8.5434 8.9512 10.0000 -7.305E-04 1.565E-04 -2.527E-08 + 3 H 11.4566 8.9512 10.0000 7.239E-04 1.628E-04 -6.746E-09 + **************************************************************** + *** TOTAL STEP NR. 47 GEOMETRY STEP NR. 6 *** + *** GNMAX= 1.696573E-03 [3.15E-03] ETOT= -17.149531 *** + *** GNORM= 6.655835E-04 DETOT= -1.224E-05 *** + *** CNSTR= 0.000000E+00 TCPU= 6.66 *** + **************************************************************** + JUMP=4, TESTING L-BFGS STEP + ENERGY DECREASED FROM -17.149519 TO -17.149531 + STEP PASSED WOLFE CONDITIONS + JUMP=2, FORMING L-BFGS STEP + JUMP=3, PERFORMING L-BFGS STEP + TRUST RADIUS STEP: 0.50000 + PREDICTED STEP SIZE: 0.00968 + PERFORMED STEP SIZE: 0.00968 + WAVEFUNCTION GRADIENT TOLERANCE: 3.3931E-05 + WAVEFUNCTION ENERGY TOLERANCE: 6.1183E-07 + 1 7.272E-04 2.195E-04 -17.149098 4.330E-04 1.13 + 2 5.006E-04 6.410E-05 -17.149496 -3.983E-04 1.21 + 3 1.052E-04 3.523E-05 -17.149526 -2.914E-05 1.18 + 4 1.251E-04 1.192E-05 -17.149535 -9.089E-06 1.20 + 5 4.932E-05 3.731E-06 -17.149536 -1.379E-06 1.14 + 6 2.178E-05 1.243E-06 -17.149536 -1.727E-07 1.22 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0866 10.0000 2.082E-06 -4.821E-04 -9.859E-07 + 2 H 8.5495 8.9495 10.0000 4.735E-04 4.775E-05 -8.371E-08 + 3 H 11.4505 8.9495 10.0000 -4.769E-04 5.063E-05 -4.378E-08 + **************************************************************** + *** TOTAL STEP NR. 53 GEOMETRY STEP NR. 7 *** + *** GNMAX= 4.820806E-04 [6.10E-03] ETOT= -17.149536 *** + *** GNORM= 2.766562E-04 DETOT= -5.047E-06 *** + *** CNSTR= 0.000000E+00 TCPU= 7.09 *** + **************************************************************** + JUMP=4, TESTING L-BFGS STEP + ENERGY DECREASED FROM -17.149531 TO -17.149536 + STEP PASSED WOLFE CONDITIONS + JUMP=2, FORMING L-BFGS STEP + JUMP=3, PERFORMING L-BFGS STEP + TRUST RADIUS STEP: 0.50000 + PREDICTED STEP SIZE: 0.00231 + PERFORMED STEP SIZE: 0.00231 + WAVEFUNCTION GRADIENT TOLERANCE: 9.6416E-06 + WAVEFUNCTION ENERGY TOLERANCE: 2.5235E-07 + 1 6.744E-05 1.498E-05 -17.149534 2.124E-06 1.12 + 2 7.592E-05 4.377E-06 -17.149537 -2.475E-06 1.16 + 3 1.492E-05 1.837E-06 -17.149537 -4.252E-07 1.08 + 4 1.172E-05 5.554E-07 -17.149537 -4.760E-08 1.31 + 5 6.377E-06 2.109E-07 -17.149537 -6.786E-09 1.30 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0866 10.0000 -1.525E-05 -4.376E-04 4.970E-06 + 2 H 8.5480 8.9500 10.0000 2.897E-05 -8.858E-05 9.740E-09 + 3 H 11.4520 8.9500 10.0000 -2.272E-05 -9.359E-05 -1.991E-10 + **************************************************************** + *** TOTAL STEP NR. 58 GEOMETRY STEP NR. 8 *** + *** GNMAX= 4.376018E-04 [1.54E-03] ETOT= -17.149537 *** + *** GNORM= 1.526480E-04 DETOT= -8.306E-07 *** + *** CNSTR= 0.000000E+00 TCPU= 5.98 *** + **************************************************************** + JUMP=4, TESTING L-BFGS STEP + ENERGY DECREASED FROM -17.149536 TO -17.149537 + STEP PASSED WOLFE CONDITIONS + JUMP=2, FORMING L-BFGS STEP + JUMP=3, PERFORMING L-BFGS STEP + TRUST RADIUS STEP: 0.50000 + PREDICTED STEP SIZE: 0.00102 + PERFORMED STEP SIZE: 0.00102 + WAVEFUNCTION GRADIENT TOLERANCE: 8.7520E-06 + WAVEFUNCTION ENERGY TOLERANCE: 1.0000E-07 + 1 1.181E-04 4.041E-05 -17.149521 1.557E-05 1.29 + 2 1.372E-04 1.190E-05 -17.149536 -1.427E-05 1.30 + 3 2.252E-05 7.051E-06 -17.149537 -1.209E-06 1.21 + 4 2.938E-05 2.837E-06 -17.149537 -3.409E-07 1.29 + 5 1.184E-05 9.845E-07 -17.149537 -7.133E-08 1.08 + 6 4.935E-06 3.029E-07 -17.149537 -1.075E-08 1.31 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + TOTAL INTEGRATED ELECTRONIC DENSITY + IN G-SPACE = 8.0000000000 + IN R-SPACE = 8.0000000000 + + (K+E1+L+N+X) TOTAL ENERGY = -17.14953734 A.U. + (K+E1+L+N+X) ENERGY SUM(1) = -17.14953734 A.U. + (K) KINETIC ENERGY = 12.82194076 A.U. + (E1=A-S+R) ELECTROSTATIC ENERGY = -11.42577821 A.U. + (S) ESELF = 12.63317221 A.U. + (R) ESR = 0.81413544 A.U. + (L) LOCAL PSEUDOPOTENTIAL ENERGY = -16.08677592 A.U. + (N) N-L PSEUDOPOTENTIAL ENERGY = 1.73093346 A.U. + (X) EXCHANGE-CORRELATION ENERGY = -4.18985744 A.U. + GRADIENT CORRECTION ENERGY = -0.24918360 A.U. + + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0001 10.0873 10.0000 4.067E-05 -1.083E-04 -1.584E-06 + 2 H 8.5477 8.9505 10.0000 -1.226E-04 -2.051E-04 6.890E-08 + 3 H 11.4523 8.9505 10.0000 9.132E-05 -1.805E-04 5.505E-08 + **************************************************************** + *** TOTAL STEP NR. 64 GEOMETRY STEP NR. 9 *** + *** GNMAX= 2.050961E-04 [6.75E-04] ETOT= -17.149537 *** + *** GNORM= 1.112561E-04 DETOT= -3.338E-07 *** + *** CNSTR= 0.000000E+00 TCPU= 7.49 *** + **************************************************************** + ================================================================ + = END OF GEOMETRY OPTIMIZATION = + ================================================================ + + + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + DENSITY WRITTEN TO FILE DENSITY + DENSITY WRITTEN TO FILE ELPOT + + CALCULATE ELF FUNCTION + DENSITY WRITTEN TO FILE ELF + ELF: MINIMUM OF ELF = 0.00000000 + ELF: MAXIMUM OF ELF = 0.99446614 + + **************************************************************** + * * + * FINAL RESULTS * + * * + **************************************************************** + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0001 10.0873 10.0000 4.067E-05 -1.083E-04 -1.584E-06 + 2 H 8.5477 8.9505 10.0000 -1.226E-04 -2.051E-04 6.890E-08 + 3 H 11.4523 8.9505 10.0000 9.132E-05 -1.805E-04 5.505E-08 + + **************************************************************** + + + ELECTRONIC GRADIENT: + MAX. COMPONENT = 4.93456E-06 NORM = 3.02895E-07 + NUCLEAR GRADIENT: + MAX. COMPONENT = 2.05096E-04 NORM = 1.11256E-04 + + + TOTAL INTEGRATED ELECTRONIC DENSITY + IN G-SPACE = 8.0000000000 + IN R-SPACE = 8.0000000000 + + (K+E1+L+N+X) TOTAL ENERGY = -17.14953734 A.U. + (K+E1+L+N+X) ENERGY SUM(1) = -17.14957481 A.U. + (K) KINETIC ENERGY = 12.82190330 A.U. + (E1=A-S+R) ELECTROSTATIC ENERGY = -11.42577821 A.U. + (S) ESELF = 12.63317221 A.U. + (R) ESR = 0.81413544 A.U. + (L) LOCAL PSEUDOPOTENTIAL ENERGY = -16.08677592 A.U. + (N) N-L PSEUDOPOTENTIAL ENERGY = 1.73093346 A.U. + (X) EXCHANGE-CORRELATION ENERGY = -4.18985744 A.U. + GRADIENT CORRECTION ENERGY = -0.24918360 A.U. + + <<<<< ASSUMED BONDS >>>>> + 2 <--> 1 3 <--> 1 + TOTAL NUMBER OF MOLECULAR STRUCTURES: 1 + BONDS + ATOM 1 ATOM 2 TYPE 1 TYPE 2 DISTANCE (BOHR, ANGSTROM) + 2 1 H O 1.84437 0.97600 + 3 1 H O 1.84429 0.97595 + ANGLES + ATOM NUMBERS ATOM TYPES BOND ANGLES(DEGREES) + 2 1 3 H O H 103.8965 + **************************************************************** + + + + **************************************************************** + * * + * TIMING * + * * + **************************************************************** + SUBROUTINE CALLS SELF TIME TOTAL TIME + AVERAGE MAXIMUM AVERAGE MAXIMUM + cpmd 1 0.02 0.02 90.66 90.66 + gmopts 1 0.00 0.00 89.45 89.45 + RGMOPT 1 0.01 0.01 89.45 89.45 + updwf 64 0.01 0.01 83.39 83.39 + forcedr 64 0.00 0.00 81.75 81.75 + forces 64 0.02 0.02 81.75 81.75 + forces_a 64 0.00 0.00 69.48 69.48 + rscpot 64 0.00 0.00 69.41 69.41 + vofrho 65 0.00 0.00 64.72 64.72 + VOFRHOB 65 0.82 0.82 58.58 58.58 + INVFFTN 539 31.56 31.56 31.56 31.56 + GCENER 65 13.52 13.52 26.84 26.84 + FWFFTN 461 26.12 26.12 26.12 26.12 + GRADEN 65 2.44 2.44 16.18 16.18 + vpsi 67 1.34 1.34 12.04 12.04 + rhoofr 66 1.32 1.32 7.08 7.08 + VOFRHOA 65 0.28 0.28 6.13 6.13 + xcener_new 65 0.39 0.39 5.75 5.75 + lypuu 65 5.36 5.36 5.36 5.36 + initrun 1 0.00 0.00 3.45 3.45 + rinitwf 1 0.00 0.00 3.45 3.45 + ATOMWF 1 0.00 0.00 3.45 3.45 + RHOPRI 1 1.33 1.33 2.52 2.52 + odiis 64 1.40 1.40 1.43 1.43 + ATRHO 1 0.74 0.74 0.83 0.83 + ppener 65 0.75 0.75 0.75 0.75 + forces_b 64 0.06 0.06 0.62 0.62 + EICALC 66 0.58 0.58 0.58 0.58 + RINFORCE 1 0.00 0.00 0.51 0.51 + rinit 1 0.00 0.00 0.49 0.49 + rggen 1 0.01 0.01 0.49 0.49 + loadpa 1 0.04 0.04 0.47 0.47 + dist_ksmat 1 0.01 0.01 0.44 0.44 + potfor 12 0.32 0.32 0.32 0.32 + NLIN 2 0.29 0.29 0.29 0.29 + ovlap 64 0.16 0.16 0.23 0.23 + ortho 72 0.00 0.00 0.22 0.22 + rgs 72 0.17 0.17 0.22 0.22 + FORMFN 2 0.19 0.19 0.19 0.19 + fnonloc 67 0.11 0.11 0.19 0.19 + loadpa_b 1 0.18 0.18 0.18 0.18 + NUMPW 1 0.18 0.18 0.18 0.18 + loadpa_c 1 0.17 0.17 0.17 0.17 + ROTATE 64 0.15 0.15 0.15 0.15 + **************************************************************** + + CPU TIME : 0 HOURS 1 MINUTES 30.67 SECONDS + ELAPSED TIME : 0 HOURS 1 MINUTES 30.67 SECONDS + *** CPMD| SIZE OF THE PROGRAM IS NOT AVAILABLE *** + + PROGRAM CPMD ENDED AT: 2016-07-20 17:30:32.417 diff --git a/test/unittests/cpmd_4.1/geo_opt/lbfgs/run.sh b/test/unittests/cpmd_4.1/geo_opt/lbfgs/run.sh new file mode 100755 index 0000000000000000000000000000000000000000..74ce0ca5a55a21a25741d586bcf4cb42c8f14590 --- /dev/null +++ b/test/unittests/cpmd_4.1/geo_opt/lbfgs/run.sh @@ -0,0 +1,3 @@ +export CPMD_PP_LIBRARY_PATH=../../ +export OMP_NUM_THREADS=1 +cpmd41 input.inp > output.out diff --git a/test/unittests/cpmd_4.1/geo_opt/sd/DENSITY b/test/unittests/cpmd_4.1/geo_opt/sd/DENSITY new file mode 100644 index 0000000000000000000000000000000000000000..09a69c4b3e26e0f4ea2c3bcda7a4569ccfacabe2 Binary files /dev/null and b/test/unittests/cpmd_4.1/geo_opt/sd/DENSITY differ diff --git a/test/unittests/cpmd_4.1/geo_opt/sd/ELF b/test/unittests/cpmd_4.1/geo_opt/sd/ELF new file mode 100644 index 0000000000000000000000000000000000000000..63fb72e2bb3e21c472add75ca9a2c7677dec823a Binary files /dev/null and b/test/unittests/cpmd_4.1/geo_opt/sd/ELF differ diff --git a/test/unittests/cpmd_4.1/geo_opt/sd/ELPOT b/test/unittests/cpmd_4.1/geo_opt/sd/ELPOT new file mode 100644 index 0000000000000000000000000000000000000000..6dffedd635047b218738ea219f339fa490b6a9be Binary files /dev/null and b/test/unittests/cpmd_4.1/geo_opt/sd/ELPOT differ diff --git a/test/unittests/cpmd_4.1/geo_opt/sd/GEOMETRY b/test/unittests/cpmd_4.1/geo_opt/sd/GEOMETRY new file mode 100644 index 0000000000000000000000000000000000000000..4f99eaf5c2e088dbe33d8392ccd0990f9250534e --- /dev/null +++ b/test/unittests/cpmd_4.1/geo_opt/sd/GEOMETRY @@ -0,0 +1,3 @@ + 9.999982402546 9.989322647590 9.999999290228 -0.000872683811 0.001512765266 0.000000563913 + 8.547609540601 8.855030247692 9.999999252770 0.000315912382 0.000362282867 0.000000010515 + 11.453561183213 8.853947779037 9.999999016296 0.000315157295 -0.000135206175 0.000000000028 diff --git a/test/unittests/cpmd_4.1/geo_opt/sd/GEOMETRY.xyz b/test/unittests/cpmd_4.1/geo_opt/sd/GEOMETRY.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d80e15956b79b150f29eab9e1b63ec958e46cbce --- /dev/null +++ b/test/unittests/cpmd_4.1/geo_opt/sd/GEOMETRY.xyz @@ -0,0 +1,5 @@ + 3 +GEOMETRY FILE / created by CPMD + O 5.291762796418 5.286121897023 5.291771732995 -0.000461804385 0.000800520904 0.000000298410 + H 4.523200176207 4.685880208546 5.291771713173 0.000167173633 0.000191711837 0.000000005564 + H 6.060963561336 4.685307390802 5.291771588036 0.000166774058 -0.000071548026 0.000000000015 diff --git a/test/unittests/cpmd_4.1/geo_opt/sd/GEO_OPT.xyz b/test/unittests/cpmd_4.1/geo_opt/sd/GEO_OPT.xyz new file mode 100644 index 0000000000000000000000000000000000000000..cdaa8d9c57799fae71b1382a9bc6094c2e700350 --- /dev/null +++ b/test/unittests/cpmd_4.1/geo_opt/sd/GEO_OPT.xyz @@ -0,0 +1,500 @@ + 3 + 1 + O 5.291772108590 5.291772108590 5.291772108590 + H 4.498006292302 4.762594897731 5.291772108590 + H 6.085537924879 4.762594897731 5.291772108590 + 3 + 2 + O 5.291772108590 5.291787056592 5.291772108590 + H 4.497956057723 4.762467333254 5.291772108590 + H 6.085588159457 4.762467333254 5.291772108590 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b/test/unittests/cpmd_4.1/geo_opt/sd/input.inp new file mode 100755 index 0000000000000000000000000000000000000000..c8126f5e55f292df993c5a0d5634e9509908fc6c --- /dev/null +++ b/test/unittests/cpmd_4.1/geo_opt/sd/input.inp @@ -0,0 +1,68 @@ +&INFO +single water molecule with pbc. +geometry using adaptive convergence and +linear scaling geometry optimizer. +part 1 of visualization output. +&END + +&CPMD + OPTIMIZE GEOMETRY XYZ + HESSIAN UNITY + CONVERGENCE GEOMETRY + 3.0d-4 + CONVERGENCE ORBITALS + 1.0d-7 + CONVERGENCE INITIAL + 1.0d-5 + CONVERGENCE ADAPT + 0.02 + CONVERGENCE ENERGY + 0.05 + + STEEPEST DESCENT IONS + + MAXSTEP + 100 + MAXCPUTIME + 1500 + + PRINT ENERGY ETOT1 ON + PRINT ENERGY ETOT2 ON + + STRUCTURE BONDS ANGLES + + ELF PARAMETERS + 0.0 0.0 + RHOOUT + ELECTROSTATIC POTENTIAL +&END + +&DFT + FUNCTIONAL BLYP + GC-CUTOFF + 1.0d-06 +&END + +&SYSTEM + SYMMETRY + 1 + CELL + 20.0 1.0 1.0 0.0 0.0 0.0 + CUTOFF + 70.0 +&END + +&ATOMS + +*O_MT_BLYP.psp KLEINMAN-BYLANDER + LMAX=P + 1 + 10.0 10.0 10.0 + +*H_CVB_BLYP.psp + LMAX=S + 2 + 8.5 9.0 10.0 + 11.5 9.0 10.0 + +&END diff --git a/test/unittests/cpmd_4.1/geo_opt/sd/output.out b/test/unittests/cpmd_4.1/geo_opt/sd/output.out new file mode 100644 index 0000000000000000000000000000000000000000..bbb7c2a478949f531a177b65a6e60e48e01d2f01 --- /dev/null +++ b/test/unittests/cpmd_4.1/geo_opt/sd/output.out @@ -0,0 +1,2315 @@ + cp_groups: we are using a 1 x 1 grid (groups x nprocs). + PROGRAM CPMD STARTED AT: 2016-07-20 17:47:29.423 + SETCNST| USING: CODATA 2006 UNITS + + + ****** ****** **** **** ****** + ******* ******* ********** ******* + *** ** *** ** **** ** ** *** + ** ** *** ** ** ** ** ** + ** ******* ** ** ** ** + *** ****** ** ** ** *** + ******* ** ** ** ******* + ****** ** ** ** ****** + + VERSION 4.1-rUnversioned directory + + COPYRIGHT + IBM RESEARCH DIVISION + MPI FESTKOERPERFORSCHUNG STUTTGART + + The CPMD consortium + Home Page: http://www.cpmd.org + Mailing List: cpmd-list@cpmd.org + E-mail: cpmd@cpmd.org + + + *** Jun 22 2016 -- 12:41:05 *** + + THE INPUT FILE IS: input.inp + THIS JOB RUNS ON: lenovo700 + THE CURRENT DIRECTORY IS: + /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/geo_opt/sd + THE TEMPORARY DIRECTORY IS: + /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/geo_opt/sd + THE PROCESS ID IS: 21029 + THE JOB WAS SUBMITTED BY: lauri + + + ****************************************************************************** + * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO * + ****************************************************************************** + * single water molecule with pbc. * + * geometry using adaptive convergence and * + * linear scaling geometry optimizer. * + * part 1 of visualization output. * + ****************************************************************************** + + OPTIMIZATION OF IONIC POSITIONS + + USING SEED 123456 TO INIT. PSEUDO RANDOM NUMBER GEN. + PATH TO THE RESTART FILES: ./ + GRAM-SCHMIDT ORTHOGONALIZATION + MAXIMUM NUMBER OF STEPS: 100 STEPS + MAXIMUM NUMBER OF ITERATIONS FOR SC: 10000 STEPS + PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS + STORE INTERMEDIATE RESULTS EVERY 10001 STEPS + STORE INTERMEDIATE RESULTS EVERY 10001 SELF-CONSISTENT STEPS + NUMBER OF DISTINCT RESTART FILES: 1 + TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR + STORE ELECTRON DENSITY AT THE END OF THE RUN + PRINT ELECTROSTATIC POTENTIAL + FICTITIOUS ELECTRON MASS: 400.0000 + TIME STEP FOR ELECTRONS: 5.0000 + TIME STEP FOR IONS: 5.0000 + CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-07 + CONVERGENCE CRITERIA FOR WAVEFUNCTION RELATIVE TO + GRADIENT ON IONS: 2.0000E-02 + CONVERGENCE CRITERIA FOR RELAVTIVE WAVEFUNCTION + ENERGY CHANGE: 5.0000E-02 + WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS + THRESHOLD FOR THE WF-HESSIAN IS 0.5000 + MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS: 10 + STEPS UNTIL DIIS RESET ON POOR PROGRESS: 10 + FULL ELECTRONIC GRADIENT IS USED + CONVERGENCE CRITERIA FOR GEOMETRY OPTIMIZATION: 3.000000E-04 + GEOMETRY OPTIMIZATION BY STEEPEST DESCENT +GEOMETRY OPTIMIZATION IS SAVED ON FILE GEO_OPT.xyz + INITIAL HESSIAN IS UNIT MATRIX + SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS + NUMBER OF SPLINE POINTS: 5000 + + ================================================================ + = UNKNOWN KEYWORDS IN SECTION &CPMD = + = MAXCPUTIME = + = 1500 = + ================================================================ + + + EXCHANGE CORRELATION FUNCTIONALS + LDA EXCHANGE: SLATER (ALPHA = 0.66667) + LDA CORRELATION: LEE, YANG & PARR + [C.L. LEE, W. YANG, AND R.G. PARR, PRB 37785 (1988)] + GRADIENT CORRECTED FUNCTIONAL + DENSITY THRESHOLD: 1.00000E-06 + EXCHANGE ENERGY + [A.D. BECKE, PHYS. REV. A 38, 3098 (1988)] + PARAMETER BETA: 0.004200 + CORRELATION ENERGY + [LYP: C.L. LEE ET AL. PHYS. REV. B 37, 785 (1988)] + + *** DETSP| SIZE OF THE PROGRAM IS NOT AVAILABLE *** + + ***************************** ATOMS **************************** + NR TYPE X(BOHR) Y(BOHR) Z(BOHR) MBL + 1 O 10.000000 10.000000 10.000000 3 + 2 H 8.500000 9.000000 10.000000 3 + 3 H 11.500000 9.000000 10.000000 3 + **************************************************************** + + NUMBER OF STATES: 4 + NUMBER OF ELECTRONS: 8.00000 + CHARGE: 0.00000 + ELECTRON TEMPERATURE(KELVIN): 0.00000 + OCCUPATION + 2.0 2.0 2.0 2.0 + + ============================================================ + | Pseudopotential Report Thu Nov 30 13:19:26 1995 | + ------------------------------------------------------------ + | Atomic Symbol : O | + | Atomic Number : 8 | + | Number of core states : 1 | + | Number of valence states : 2 | + | Exchange-Correlation Functional : | + | Slater exchange : .6667 | + | LDA correlation : Lee-Yang-Parr | + | Exchange GC : Becke (1988) | + | Correlation GC : Lee-Yang-Parr | + | Electron Configuration : N L Occupation | + | 1 S 2.0000 | + | 2 S 2.0000 | + | 2 P 4.0000 | + | Full Potential Total Energy -75.023693 | + | Trouiller-Martins normconserving PP | + | n l rc energy | + | 2 S 1.0500 -.87404 | + | 2 P 1.0500 -.33186 | + | 3 D 1.0500 -.33186 | + | Number of Mesh Points : 631 | + | Pseudoatom Total Energy -15.775323 | + ============================================================ + + ============================================================ + | hydrogen pseudopotential with | + | Exchange-Correlation Functional : | + | Slater exchange : .6667 | + | LDA correlation : Lee-Yang-Parr | + | Exchange GC : Becke (1988) | + | Correlation GC : Lee-Yang-Parr | + | Von Barth-Car normconserving PP after P. Giannozzi | + | ALPHA(CORE): .25 | + | .2829559 -1.961599 .4051810 | + | Note this is the PP used by Michiel Sprik | + ============================================================ + + **************************************************************** + * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL * + * O 15.9994 1.2000 NO KLEINMAN S NONLOCAL * + * P LOCAL * + * H 1.0080 1.2000 NO S LOCAL * + **************************************************************** + + + PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA + NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES + 0 39559 316426 108 2233 8929 4 1 + G=0 COMPONENT ON PROCESSOR : 0 + PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA + + *** loadpa| SIZE OF THE PROGRAM IS NOT AVAILABLE *** + + OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN + NUMBER OF CPUS PER TASK 1 + OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN + + *** rggen| SIZE OF THE PROGRAM IS NOT AVAILABLE *** + + ************************** SUPERCELL *************************** + SYMMETRY: SIMPLE CUBIC + LATTICE CONSTANT(a.u.): 20.00000 + CELL DIMENSION: 20.0000 1.0000 1.0000 0.0000 0.0000 0.0000 + VOLUME(OMEGA IN BOHR^3): 8000.00000 + LATTICE VECTOR A1(BOHR): 20.0000 0.0000 0.0000 + LATTICE VECTOR A2(BOHR): 0.0000 20.0000 0.0000 + LATTICE VECTOR A3(BOHR): 0.0000 0.0000 20.0000 + RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0500 0.0000 0.0000 + RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0500 0.0000 + RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0500 + REAL SPACE MESH: 108 108 108 + WAVEFUNCTION CUTOFF(RYDBERG): 70.00000 + DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 280.00000 + NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 39559 + NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 316426 + **************************************************************** + + *** RINFORCE| SIZE OF THE PROGRAM IS NOT AVAILABLE *** + *** FFTPRP| SIZE OF THE PROGRAM IS NOT AVAILABLE *** + + GENERATE ATOMIC BASIS SET + O SLATER ORBITALS + 2S ALPHA= 2.2458 OCCUPATION= 2.00 + 2P ALPHA= 2.2266 OCCUPATION= 4.00 + H SLATER ORBITALS + 1S ALPHA= 1.0000 OCCUPATION= 1.00 + + + INITIALIZATION TIME: 1.25 SECONDS + + *** GMOPTS| SIZE OF THE PROGRAM IS NOT AVAILABLE *** + *** PHFAC| SIZE OF THE PROGRAM IS NOT AVAILABLE *** + NOTE: ATOMIC GUESS USING DISTRIBUTED LINALG WITH LANCZOS + *** ATOMWF| SIZE OF THE PROGRAM IS NOT AVAILABLE *** + ATRHO| CHARGE(R-SPACE): 8.000000 (G-SPACE): 8.000000 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0000 10.0000 0.000E+00 0.000E+00 0.000E+00 + 2 H 8.5000 9.0000 10.0000 0.000E+00 0.000E+00 0.000E+00 + 3 H 11.5000 9.0000 10.0000 0.000E+00 0.000E+00 0.000E+00 + + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0000 10.0000 0.000E+00 0.000E+00 0.000E+00 + 2 H 8.5000 9.0000 10.0000 0.000E+00 0.000E+00 0.000E+00 + 3 H 11.5000 9.0000 10.0000 0.000E+00 0.000E+00 0.000E+00 + DEFAULT WAVEFUNCTION ENERGY TOLERANCE: 1.0000E-04 + CPU TIME FOR INITIALIZATION 4.10 SECONDS + + + ================================================================ + = GEOMETRY OPTIMIZATION = + ================================================================ + NFI GEMAX CNORM ETOT DETOT TCPU + EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS + 1 3.971E-02 4.702E-03 -16.768409 -1.677E+01 1.87 + 2 2.360E-02 1.912E-03 -17.066259 -2.978E-01 1.60 + 3 8.521E-03 8.789E-04 -17.130679 -6.442E-02 1.58 + 4 5.077E-03 4.267E-04 -17.144081 -1.340E-02 1.58 + 5 3.113E-03 1.677E-04 -17.146522 -2.441E-03 1.57 + 6 1.407E-03 8.565E-05 -17.147088 -5.660E-04 1.59 + 7 4.687E-04 4.874E-05 -17.147241 -1.527E-04 1.66 + 8 3.019E-04 2.686E-05 -17.147295 -5.437E-05 1.65 + 9 1.315E-04 1.366E-05 -17.147313 -1.771E-05 1.67 + 10 9.306E-05 5.817E-06 -17.147316 -3.781E-06 1.69 + 11 3.547E-05 1.936E-06 -17.147317 -6.733E-07 1.66 + 12 1.322E-05 9.842E-07 -17.147317 -8.306E-08 1.70 + 13 4.116E-06 6.286E-07 -17.147317 -1.918E-08 1.81 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0000 10.0000 -7.391E-13 -3.295E-02 -2.438E-15 + 2 H 8.5000 9.0000 10.0000 6.977E-03 1.772E-02 5.020E-14 + 3 H 11.5000 9.0000 10.0000 -6.977E-03 1.772E-02 8.647E-14 + **************************************************************** + *** TOTAL STEP NR. 13 GEOMETRY STEP NR. 1 *** + *** GNMAX= 3.295382E-02 ETOT= -17.147317 *** + *** GNORM= 1.418573E-02 DETOT= 0.000E+00 *** + *** CNSTR= 0.000000E+00 TCPU= 21.65 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 6.5908E-04 + 1 1.549E-05 3.010E-06 -17.147328 -1.067E-05 1.66 + 2 2.114E-05 1.084E-06 -17.147328 -8.510E-08 1.67 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0000 10.0000 -7.382E-13 -3.249E-02 -4.307E-15 + 2 H 8.4999 8.9998 10.0000 6.931E-03 1.764E-02 5.013E-14 + 3 H 11.5001 8.9998 10.0000 -6.931E-03 1.764E-02 8.503E-14 + **************************************************************** + *** TOTAL STEP NR. 15 GEOMETRY STEP NR. 2 *** + *** GNMAX= 3.248798E-02 [2.41E-04] ETOT= -17.147328 *** + *** GNORM= 1.404008E-02 DETOT= -1.075E-05 *** + *** CNSTR= 0.000000E+00 TCPU= 3.33 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 6.4976E-04 + WAVEFUNCTION ENERGY TOLERANCE: 5.3754E-07 + 1 1.695E-05 3.677E-06 -17.147339 -1.158E-05 1.05 + 2 2.016E-05 1.318E-06 -17.147340 -1.221E-07 1.12 + 3 3.125E-06 6.091E-07 -17.147340 -3.791E-08 1.07 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0001 10.0000 -7.412E-13 -3.224E-02 -6.306E-15 + 2 H 8.4998 8.9995 10.0000 6.762E-03 1.752E-02 4.997E-14 + 3 H 11.5002 8.9995 10.0000 -6.762E-03 1.752E-02 8.150E-14 + **************************************************************** + *** TOTAL STEP NR. 18 GEOMETRY STEP NR. 3 *** + *** GNMAX= 3.224174E-02 [2.64E-04] ETOT= -17.147340 *** + *** GNORM= 1.392496E-02 DETOT= -1.174E-05 *** + *** CNSTR= 0.000000E+00 TCPU= 3.25 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 6.4483E-04 + WAVEFUNCTION ENERGY TOLERANCE: 5.8702E-07 + 1 1.771E-05 3.716E-06 -17.147352 -1.253E-05 1.03 + 2 2.134E-05 1.290E-06 -17.147352 -1.319E-07 1.17 + 3 3.300E-06 6.076E-07 -17.147352 -3.536E-08 1.19 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0001 10.0000 -7.443E-13 -3.208E-02 -7.909E-15 + 2 H 8.4997 8.9992 10.0000 6.651E-03 1.744E-02 4.990E-14 + 3 H 11.5003 8.9992 10.0000 -6.651E-03 1.744E-02 8.013E-14 + **************************************************************** + *** TOTAL STEP NR. 21 GEOMETRY STEP NR. 4 *** + *** GNMAX= 3.208455E-02 [2.88E-04] ETOT= -17.147352 *** + *** GNORM= 1.384876E-02 DETOT= -1.270E-05 *** + *** CNSTR= 0.000000E+00 TCPU= 3.39 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 6.4169E-04 + WAVEFUNCTION ENERGY TOLERANCE: 6.3485E-07 + 1 1.892E-05 4.058E-06 -17.147366 -1.359E-05 1.02 + 2 2.278E-05 1.395E-06 -17.147366 -1.584E-07 1.03 + 3 3.866E-06 6.680E-07 -17.147366 -4.072E-08 1.05 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0001 10.0000 -7.445E-13 -3.187E-02 -1.118E-14 + 2 H 8.4996 8.9989 10.0000 6.530E-03 1.734E-02 4.854E-14 + 3 H 11.5004 8.9989 10.0000 -6.530E-03 1.734E-02 7.871E-14 + **************************************************************** + *** TOTAL STEP NR. 24 GEOMETRY STEP NR. 5 *** + *** GNMAX= 3.186962E-02 [3.16E-04] ETOT= -17.147366 *** + *** GNORM= 1.375415E-02 DETOT= -1.379E-05 *** + *** CNSTR= 0.000000E+00 TCPU= 3.11 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 6.3739E-04 + WAVEFUNCTION ENERGY TOLERANCE: 6.8954E-07 + 1 2.057E-05 4.436E-06 -17.147381 -1.472E-05 1.05 + 2 2.489E-05 1.522E-06 -17.147381 -1.897E-07 1.14 + 3 4.075E-06 7.313E-07 -17.147381 -4.829E-08 1.17 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0002 10.0000 -6.566E-13 -3.163E-02 -1.626E-14 + 2 H 8.4994 8.9985 10.0000 6.398E-03 1.724E-02 4.496E-14 + 3 H 11.5006 8.9985 10.0000 -6.398E-03 1.724E-02 7.730E-14 + **************************************************************** + *** TOTAL STEP NR. 27 GEOMETRY STEP NR. 6 *** + *** GNMAX= 3.163479E-02 [3.46E-04] ETOT= -17.147381 *** + *** GNORM= 1.365117E-02 DETOT= -1.496E-05 *** + *** CNSTR= 0.000000E+00 TCPU= 3.37 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 6.3270E-04 + WAVEFUNCTION ENERGY TOLERANCE: 7.4797E-07 + 1 2.235E-05 4.837E-06 -17.147397 -1.592E-05 1.19 + 2 2.696E-05 1.657E-06 -17.147397 -2.259E-07 1.07 + 3 4.564E-06 7.992E-07 -17.147397 -5.694E-08 1.12 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0002 10.0000 -4.793E-13 -3.138E-02 -1.985E-14 + 2 H 8.4993 8.9982 10.0000 6.256E-03 1.713E-02 4.354E-14 + 3 H 11.5007 8.9982 10.0000 -6.256E-03 1.713E-02 7.369E-14 + **************************************************************** + *** TOTAL STEP NR. 30 GEOMETRY STEP NR. 7 *** + *** GNMAX= 3.137951E-02 [3.78E-04] ETOT= -17.147397 *** + *** GNORM= 1.353940E-02 DETOT= -1.621E-05 *** + *** CNSTR= 0.000000E+00 TCPU= 3.39 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 6.2759E-04 + WAVEFUNCTION ENERGY TOLERANCE: 8.1030E-07 + 1 2.432E-05 5.275E-06 -17.147414 -1.720E-05 1.02 + 2 2.952E-05 1.805E-06 -17.147415 -2.687E-07 1.12 + 3 4.962E-06 8.719E-07 -17.147415 -6.753E-08 1.10 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0003 10.0000 -4.843E-13 -3.110E-02 -2.273E-14 + 2 H 8.4991 8.9978 10.0000 6.101E-03 1.701E-02 4.216E-14 + 3 H 11.5009 8.9978 10.0000 -6.101E-03 1.701E-02 7.231E-14 + **************************************************************** + *** TOTAL STEP NR. 33 GEOMETRY STEP NR. 8 *** + *** GNMAX= 3.110157E-02 [4.13E-04] ETOT= -17.147415 *** + *** GNORM= 1.341811E-02 DETOT= -1.753E-05 *** + *** CNSTR= 0.000000E+00 TCPU= 3.26 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 6.2203E-04 + WAVEFUNCTION ENERGY TOLERANCE: 8.7658E-07 + 1 2.637E-05 5.746E-06 -17.147433 -1.854E-05 1.03 + 2 3.188E-05 1.961E-06 -17.147434 -3.192E-07 1.05 + 3 5.419E-06 9.489E-07 -17.147434 -7.950E-08 1.09 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0003 10.0000 -4.874E-13 -3.080E-02 -2.417E-14 + 2 H 8.4990 8.9973 10.0000 5.934E-03 1.688E-02 4.081E-14 + 3 H 11.5010 8.9973 10.0000 -5.934E-03 1.688E-02 7.092E-14 + **************************************************************** + *** TOTAL STEP NR. 36 GEOMETRY STEP NR. 9 *** + *** GNMAX= 3.080039E-02 [4.51E-04] ETOT= -17.147434 *** + *** GNORM= 1.328676E-02 DETOT= -1.894E-05 *** + *** CNSTR= 0.000000E+00 TCPU= 3.17 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 6.1601E-04 + WAVEFUNCTION ENERGY TOLERANCE: 9.4684E-07 + 1 2.861E-05 6.255E-06 -17.147454 -1.995E-05 1.06 + 2 3.460E-05 2.130E-06 -17.147454 -3.786E-07 1.08 + 3 5.901E-06 1.033E-06 -17.147454 -9.344E-08 1.07 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0004 10.0000 -3.994E-13 -3.047E-02 -2.818E-14 + 2 H 8.4988 8.9968 10.0000 5.753E-03 1.674E-02 3.725E-14 + 3 H 11.5012 8.9968 10.0000 -5.753E-03 1.674E-02 6.949E-14 + **************************************************************** + *** TOTAL STEP NR. 39 GEOMETRY STEP NR. 10 *** + *** GNMAX= 3.047470E-02 [4.92E-04] ETOT= -17.147454 *** + *** GNORM= 1.314488E-02 DETOT= -2.042E-05 *** + *** CNSTR= 0.000000E+00 TCPU= 3.21 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 6.0949E-04 + WAVEFUNCTION ENERGY TOLERANCE: 1.0210E-06 + 1 3.100E-05 6.802E-06 -17.147476 -2.142E-05 1.03 + 2 3.743E-05 2.313E-06 -17.147476 -4.478E-07 1.03 + 3 6.431E-06 1.124E-06 -17.147476 -1.099E-07 1.10 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0004 10.0000 -4.050E-13 -3.012E-02 -3.168E-14 + 2 H 8.4986 8.9963 10.0000 5.559E-03 1.658E-02 3.585E-14 + 3 H 11.5014 8.9963 10.0000 -5.559E-03 1.658E-02 6.584E-14 + **************************************************************** + *** TOTAL STEP NR. 42 GEOMETRY STEP NR. 11 *** + *** GNMAX= 3.011936E-02 [5.37E-04] ETOT= -17.147476 *** + *** GNORM= 1.299089E-02 DETOT= -2.198E-05 *** + *** CNSTR= 0.000000E+00 TCPU= 3.16 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 6.0239E-04 + WAVEFUNCTION ENERGY TOLERANCE: 1.0991E-06 + 1 3.351E-05 7.389E-06 -17.147499 -2.296E-05 1.10 + 2 4.027E-05 2.505E-06 -17.147500 -5.295E-07 1.06 + 3 6.852E-06 1.220E-06 -17.147500 -1.282E-07 1.10 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0005 10.0000 -3.185E-13 -2.974E-02 -3.490E-14 + 2 H 8.4984 8.9957 10.0000 5.349E-03 1.641E-02 3.449E-14 + 3 H 11.5016 8.9957 10.0000 -5.349E-03 1.641E-02 6.447E-14 + **************************************************************** + *** TOTAL STEP NR. 45 GEOMETRY STEP NR. 12 *** + *** GNMAX= 2.973781E-02 [5.85E-04] ETOT= -17.147500 *** + *** GNORM= 1.282548E-02 DETOT= -2.362E-05 *** + *** CNSTR= 0.000000E+00 TCPU= 3.27 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 5.9476E-04 + WAVEFUNCTION ENERGY TOLERANCE: 1.1808E-06 + 1 3.619E-05 8.016E-06 -17.147524 -2.455E-05 1.06 + 2 4.358E-05 2.712E-06 -17.147525 -6.232E-07 1.09 + 3 7.488E-06 1.324E-06 -17.147525 -1.499E-07 1.09 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0006 10.0000 -3.236E-13 -2.933E-02 -3.819E-14 + 2 H 8.4982 8.9951 10.0000 5.124E-03 1.623E-02 3.310E-14 + 3 H 11.5018 8.9951 10.0000 -5.124E-03 1.623E-02 6.304E-14 + **************************************************************** + *** TOTAL STEP NR. 48 GEOMETRY STEP NR. 13 *** + *** GNMAX= 2.932638E-02 [6.37E-04] ETOT= -17.147525 *** + *** GNORM= 1.264760E-02 DETOT= -2.532E-05 *** + *** CNSTR= 0.000000E+00 TCPU= 3.24 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 5.8653E-04 + WAVEFUNCTION ENERGY TOLERANCE: 1.2659E-06 + 1 3.900E-05 8.687E-06 -17.147551 -2.618E-05 1.04 + 2 4.699E-05 2.931E-06 -17.147552 -7.327E-07 1.04 + 3 7.959E-06 1.435E-06 -17.147552 -1.742E-07 1.12 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0006 10.0000 -3.279E-13 -2.888E-02 -4.469E-14 + 2 H 8.4980 8.9944 10.0000 4.882E-03 1.604E-02 2.942E-14 + 3 H 11.5020 8.9944 10.0000 -4.882E-03 1.604E-02 5.808E-14 + **************************************************************** + *** TOTAL STEP NR. 51 GEOMETRY STEP NR. 14 *** + *** GNMAX= 2.888130E-02 [6.93E-04] ETOT= -17.147552 *** + *** GNORM= 1.245606E-02 DETOT= -2.708E-05 *** + *** CNSTR= 0.000000E+00 TCPU= 3.21 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 5.7763E-04 + WAVEFUNCTION ENERGY TOLERANCE: 1.3542E-06 + 1 4.191E-05 9.404E-06 -17.147580 -2.784E-05 1.10 + 2 5.039E-05 3.160E-06 -17.147581 -8.601E-07 1.08 + 3 8.794E-06 1.553E-06 -17.147581 -2.011E-07 1.06 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0007 10.0000 -2.422E-13 -2.841E-02 -4.907E-14 + 2 H 8.4978 8.9936 10.0000 4.624E-03 1.583E-02 2.796E-14 + 3 H 11.5022 8.9936 10.0000 -4.624E-03 1.583E-02 5.539E-14 + **************************************************************** + *** TOTAL STEP NR. 54 GEOMETRY STEP NR. 15 *** + *** GNMAX= 2.840560E-02 [7.53E-04] ETOT= -17.147581 *** + *** GNORM= 1.225140E-02 DETOT= -2.891E-05 *** + *** CNSTR= 0.000000E+00 TCPU= 3.25 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 5.6811E-04 + WAVEFUNCTION ENERGY TOLERANCE: 1.4453E-06 + 1 4.500E-05 1.016E-05 -17.147611 -2.953E-05 1.10 + 2 5.418E-05 3.404E-06 -17.147612 -1.005E-06 1.23 + 3 9.418E-06 1.679E-06 -17.147612 -2.324E-07 1.11 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0008 10.0000 -2.474E-13 -2.789E-02 -5.457E-14 + 2 H 8.4975 8.9928 10.0000 4.349E-03 1.561E-02 2.649E-14 + 3 H 11.5025 8.9928 10.0000 -4.349E-03 1.561E-02 5.047E-14 + **************************************************************** + *** TOTAL STEP NR. 57 GEOMETRY STEP NR. 16 *** + *** GNMAX= 2.789184E-02 [8.18E-04] ETOT= -17.147612 *** + *** GNORM= 1.203186E-02 DETOT= -3.077E-05 *** + *** CNSTR= 0.000000E+00 TCPU= 3.45 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 5.5784E-04 + WAVEFUNCTION ENERGY TOLERANCE: 1.5385E-06 + 1 4.820E-05 1.097E-05 -17.147643 -3.123E-05 1.26 + 2 5.744E-05 3.659E-06 -17.147644 -1.173E-06 1.31 + 3 1.021E-05 1.811E-06 -17.147645 -2.666E-07 1.25 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0009 10.0000 -2.539E-13 -2.735E-02 -5.934E-14 + 2 H 8.4973 8.9919 10.0000 4.056E-03 1.537E-02 2.507E-14 + 3 H 11.5027 8.9919 10.0000 -4.056E-03 1.537E-02 4.776E-14 + **************************************************************** + *** TOTAL STEP NR. 60 GEOMETRY STEP NR. 17 *** + *** GNMAX= 2.734534E-02 [8.87E-04] ETOT= -17.147645 *** + *** GNORM= 1.179864E-02 DETOT= -3.267E-05 *** + *** CNSTR= 0.000000E+00 TCPU= 3.83 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 5.4691E-04 + WAVEFUNCTION ENERGY TOLERANCE: 1.6334E-06 + 1 5.152E-05 1.182E-05 -17.147677 -3.292E-05 1.18 + 2 6.163E-05 3.925E-06 -17.147679 -1.364E-06 1.21 + 3 1.081E-05 1.950E-06 -17.147679 -3.043E-07 1.24 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0010 10.0000 -8.021E-14 -2.676E-02 -6.544E-14 + 2 H 8.4970 8.9909 10.0000 3.746E-03 1.511E-02 2.140E-14 + 3 H 11.5030 8.9909 10.0000 -3.746E-03 1.511E-02 4.281E-14 + **************************************************************** + *** TOTAL STEP NR. 63 GEOMETRY STEP NR. 18 *** + *** GNMAX= 2.676119E-02 [9.61E-04] ETOT= -17.147679 *** + *** GNORM= 1.155063E-02 DETOT= -3.458E-05 *** + *** CNSTR= 0.000000E+00 TCPU= 3.63 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 5.3522E-04 + WAVEFUNCTION ENERGY TOLERANCE: 1.7292E-06 + 1 5.471E-05 1.271E-05 -17.147714 -3.458E-05 1.28 + 2 6.493E-05 4.199E-06 -17.147715 -1.581E-06 1.09 + 3 1.176E-05 2.098E-06 -17.147716 -3.451E-07 1.10 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0012 10.0000 -8.617E-14 -2.614E-02 -6.952E-14 + 2 H 8.4968 8.9899 10.0000 3.420E-03 1.483E-02 1.993E-14 + 3 H 11.5032 8.9899 10.0000 -3.420E-03 1.483E-02 4.012E-14 + **************************************************************** + *** TOTAL STEP NR. 66 GEOMETRY STEP NR. 19 *** + *** GNMAX= 2.614133E-02 [1.04E-03] ETOT= -17.147716 *** + *** GNORM= 1.128819E-02 DETOT= -3.651E-05 *** + *** CNSTR= 0.000000E+00 TCPU= 3.48 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 5.2283E-04 + WAVEFUNCTION ENERGY TOLERANCE: 1.8253E-06 + 1 5.814E-05 1.365E-05 -17.147752 -3.620E-05 1.07 + 2 6.894E-05 4.483E-06 -17.147754 -1.827E-06 1.16 + 3 1.258E-05 2.249E-06 -17.147754 -3.899E-07 1.24 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0013 10.0000 -9.043E-14 -2.548E-02 -6.324E-14 + 2 H 8.4965 8.9888 10.0000 3.076E-03 1.454E-02 -1.639E-14 + 3 H 11.5035 8.9888 10.0000 -3.076E-03 1.454E-02 3.408E-16 + **************************************************************** + *** TOTAL STEP NR. 69 GEOMETRY STEP NR. 20 *** + *** GNMAX= 2.548014E-02 [1.12E-03] ETOT= -17.147754 *** + *** GNORM= 1.101045E-02 DETOT= -3.841E-05 *** + *** CNSTR= 0.000000E+00 TCPU= 3.47 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 5.0960E-04 + WAVEFUNCTION ENERGY TOLERANCE: 1.9207E-06 + 1 6.158E-05 1.462E-05 -17.147792 -3.776E-05 1.21 + 2 7.276E-05 4.774E-06 -17.147794 -2.101E-06 1.25 + 3 1.336E-05 2.406E-06 -17.147794 -4.376E-07 1.13 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0014 10.0000 -9.669E-14 -2.479E-02 -5.123E-14 + 2 H 8.4963 8.9876 10.0000 2.718E-03 1.423E-02 -4.830E-14 + 3 H 11.5037 8.9876 10.0000 -2.718E-03 1.423E-02 -3.290E-14 + **************************************************************** + *** TOTAL STEP NR. 72 GEOMETRY STEP NR. 21 *** + *** GNMAX= 2.478767E-02 [1.21E-03] ETOT= -17.147794 *** + *** GNORM= 1.072005E-02 DETOT= -4.030E-05 *** + *** CNSTR= 0.000000E+00 TCPU= 3.59 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 4.9575E-04 + WAVEFUNCTION ENERGY TOLERANCE: 2.0148E-06 + 1 6.491E-05 1.564E-05 -17.147834 -3.923E-05 1.19 + 2 7.666E-05 5.072E-06 -17.147836 -2.409E-06 1.03 + 3 1.433E-05 2.571E-06 -17.147836 -4.883E-07 1.22 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0016 10.0000 -1.024E-13 -2.405E-02 -5.156E-14 + 2 H 8.4960 8.9863 10.0000 2.344E-03 1.390E-02 -4.284E-14 + 3 H 11.5040 8.9863 10.0000 -2.344E-03 1.390E-02 -2.751E-14 + **************************************************************** + *** TOTAL STEP NR. 75 GEOMETRY STEP NR. 22 *** + *** GNMAX= 2.405181E-02 [1.30E-03] ETOT= -17.147836 *** + *** GNORM= 1.041433E-02 DETOT= -4.213E-05 *** + *** CNSTR= 0.000000E+00 TCPU= 3.45 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 4.8104E-04 + WAVEFUNCTION ENERGY TOLERANCE: 2.1065E-06 + 1 6.804E-05 1.669E-05 -17.147877 -4.061E-05 1.30 + 2 8.002E-05 5.367E-06 -17.147880 -2.753E-06 1.12 + 3 1.514E-05 2.740E-06 -17.147880 -5.383E-07 1.23 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0017 10.0000 -1.076E-13 -2.328E-02 -4.395E-14 + 2 H 8.4958 8.9849 10.0000 1.956E-03 1.356E-02 -4.014E-14 + 3 H 11.5042 8.9849 10.0000 -1.956E-03 1.356E-02 -2.486E-14 + **************************************************************** + *** TOTAL STEP NR. 78 GEOMETRY STEP NR. 23 *** + *** GNMAX= 2.328077E-02 [1.40E-03] ETOT= -17.147880 *** + *** GNORM= 1.009594E-02 DETOT= -4.390E-05 *** + *** CNSTR= 0.000000E+00 TCPU= 3.65 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 4.6562E-04 + WAVEFUNCTION ENERGY TOLERANCE: 2.1952E-06 + 1 7.113E-05 1.777E-05 -17.147922 -4.188E-05 1.07 + 2 8.286E-05 5.667E-06 -17.147925 -3.132E-06 1.00 + 3 1.590E-05 2.911E-06 -17.147926 -5.910E-07 1.03 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0019 10.0000 -1.128E-13 -2.248E-02 -2.949E-14 + 2 H 8.4956 8.9834 10.0000 1.559E-03 1.320E-02 -3.417E-14 + 3 H 11.5044 8.9834 10.0000 -1.559E-03 1.320E-02 -2.024E-14 + **************************************************************** + *** TOTAL STEP NR. 81 GEOMETRY STEP NR. 24 *** + *** GNMAX= 2.247728E-02 [1.50E-03] ETOT= -17.147926 *** + *** GNORM= 9.766269E-03 DETOT= -4.560E-05 *** + *** CNSTR= 0.000000E+00 TCPU= 3.11 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 4.4955E-04 + WAVEFUNCTION ENERGY TOLERANCE: 2.2800E-06 + 1 7.098E-05 1.889E-05 -17.147969 -4.301E-05 1.01 + 2 8.602E-05 5.968E-06 -17.147973 -3.549E-06 1.00 + 3 1.684E-05 3.087E-06 -17.147973 -6.447E-07 1.03 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0020 10.0000 -1.148E-13 -2.164E-02 -2.471E-14 + 2 H 8.4954 8.9818 10.0000 1.152E-03 1.282E-02 -3.152E-14 + 3 H 11.5046 8.9818 10.0000 -1.152E-03 1.282E-02 -1.882E-14 + **************************************************************** + *** TOTAL STEP NR. 84 GEOMETRY STEP NR. 25 *** + *** GNMAX= 2.163910E-02 [1.61E-03] ETOT= -17.147973 *** + *** GNORM= 9.425366E-03 DETOT= -4.721E-05 *** + *** CNSTR= 0.000000E+00 TCPU= 3.04 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 4.3278E-04 + WAVEFUNCTION ENERGY TOLERANCE: 2.3604E-06 + 1 7.376E-05 2.003E-05 -17.148017 -4.402E-05 1.01 + 2 8.884E-05 6.265E-06 -17.148021 -4.003E-06 1.01 + 3 1.783E-05 3.261E-06 -17.148022 -6.979E-07 1.04 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0022 10.0000 -2.696E-14 -2.077E-02 -1.998E-14 + 2 H 8.4952 8.9800 10.0000 7.395E-04 1.242E-02 -2.663E-14 + 3 H 11.5048 8.9800 10.0000 -7.395E-04 1.242E-02 -1.744E-14 + **************************************************************** + *** TOTAL STEP NR. 87 GEOMETRY STEP NR. 26 *** + *** GNMAX= 2.077263E-02 [1.72E-03] ETOT= -17.148022 *** + *** GNORM= 9.075804E-03 DETOT= -4.872E-05 *** + *** CNSTR= 0.000000E+00 TCPU= 3.05 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 4.1545E-04 + WAVEFUNCTION ENERGY TOLERANCE: 2.4358E-06 + 1 7.853E-05 2.120E-05 -17.148067 -4.487E-05 1.01 + 2 9.105E-05 6.547E-06 -17.148071 -4.505E-06 1.01 + 3 1.890E-05 3.437E-06 -17.148072 -7.439E-07 1.04 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0024 10.0000 -3.058E-14 -1.988E-02 -1.378E-14 + 2 H 8.4951 8.9782 10.0000 3.239E-04 1.202E-02 -2.394E-14 + 3 H 11.5049 8.9782 10.0000 -3.239E-04 1.202E-02 -1.394E-14 + **************************************************************** + *** TOTAL STEP NR. 90 GEOMETRY STEP NR. 27 *** + *** GNMAX= 1.987558E-02 [1.83E-03] ETOT= -17.148072 *** + *** GNORM= 8.717839E-03 DETOT= -5.012E-05 *** + *** CNSTR= 0.000000E+00 TCPU= 3.06 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 3.9751E-04 + WAVEFUNCTION ENERGY TOLERANCE: 2.5061E-06 + 1 8.328E-05 2.238E-05 -17.148118 -4.559E-05 1.08 + 2 9.256E-05 6.826E-06 -17.148123 -5.045E-06 1.01 + 3 1.961E-05 3.609E-06 -17.148123 -7.894E-07 1.03 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0026 10.0000 -3.431E-14 -1.896E-02 -8.740E-15 + 2 H 8.4951 8.9763 10.0000 -8.939E-05 1.159E-02 -1.910E-14 + 3 H 11.5049 8.9763 10.0000 8.939E-05 1.159E-02 -1.254E-14 + **************************************************************** + *** TOTAL STEP NR. 93 GEOMETRY STEP NR. 28 *** + *** GNMAX= 1.896265E-02 [1.95E-03] ETOT= -17.148123 *** + *** GNORM= 8.356337E-03 DETOT= -5.142E-05 *** + *** CNSTR= 0.000000E+00 TCPU= 3.12 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 3.7925E-04 + WAVEFUNCTION ENERGY TOLERANCE: 2.5712E-06 + 1 8.818E-05 2.359E-05 -17.148170 -4.617E-05 1.01 + 2 9.319E-05 7.087E-06 -17.148175 -5.634E-06 1.08 + 3 2.093E-05 3.777E-06 -17.148176 -8.264E-07 1.05 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0028 10.0000 -3.758E-14 -1.803E-02 -3.082E-15 + 2 H 8.4951 8.9742 10.0000 -4.970E-04 1.116E-02 -1.424E-14 + 3 H 11.5049 8.9742 10.0000 4.970E-04 1.116E-02 -1.121E-14 + **************************************************************** + *** TOTAL STEP NR. 96 GEOMETRY STEP NR. 29 *** + *** GNMAX= 1.803068E-02 [2.07E-03] ETOT= -17.148176 *** + *** GNORM= 7.991455E-03 DETOT= -5.263E-05 *** + *** CNSTR= 0.000000E+00 TCPU= 3.15 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 3.6061E-04 + WAVEFUNCTION ENERGY TOLERANCE: 2.6314E-06 + 1 9.319E-05 2.481E-05 -17.148223 -4.661E-05 1.29 + 2 9.333E-05 7.339E-06 -17.148229 -6.270E-06 1.30 + 3 2.167E-05 3.938E-06 -17.148230 -8.581E-07 1.21 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0031 10.0000 -4.298E-14 -1.709E-02 1.904E-15 + 2 H 8.4952 8.9720 10.0000 -8.947E-04 1.072E-02 -1.159E-14 + 3 H 11.5048 8.9720 10.0000 8.947E-04 1.072E-02 -9.882E-15 + **************************************************************** + *** TOTAL STEP NR. 99 GEOMETRY STEP NR. 30 *** + *** GNMAX= 1.709048E-02 [2.19E-03] ETOT= -17.148230 *** + *** GNORM= 7.626640E-03 DETOT= -5.374E-05 *** + *** CNSTR= 0.000000E+00 TCPU= 3.81 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 3.4181E-04 + WAVEFUNCTION ENERGY TOLERANCE: 2.6870E-06 + 1 9.824E-05 2.606E-05 -17.148277 -4.693E-05 1.26 + 2 1.057E-04 7.578E-06 -17.148284 -6.956E-06 1.20 + 3 2.252E-05 4.092E-06 -17.148285 -8.816E-07 1.19 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0033 10.0000 -4.502E-14 -1.614E-02 5.172E-15 + 2 H 8.4954 8.9697 10.0000 -1.277E-03 1.027E-02 -1.015E-14 + 3 H 11.5046 8.9697 10.0000 1.277E-03 1.027E-02 -6.484E-15 + **************************************************************** + *** TOTAL STEP NR. 102 GEOMETRY STEP NR. 31 *** + *** GNMAX= 1.614185E-02 [2.31E-03] ETOT= -17.148285 *** + *** GNORM= 7.262968E-03 DETOT= -5.477E-05 *** + *** CNSTR= 0.000000E+00 TCPU= 3.65 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 3.2284E-04 + WAVEFUNCTION ENERGY TOLERANCE: 2.7384E-06 + 1 1.030E-04 2.733E-05 -17.148332 -4.713E-05 1.21 + 2 1.036E-04 7.807E-06 -17.148339 -7.701E-06 1.08 + 3 2.385E-05 4.237E-06 -17.148340 -9.012E-07 1.18 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0035 10.0000 -4.284E-14 -1.520E-02 9.337E-15 + 2 H 8.4957 8.9672 10.0000 -1.637E-03 9.816E-03 -6.600E-15 + 3 H 11.5043 8.9672 10.0000 1.637E-03 9.816E-03 -5.197E-15 + **************************************************************** + *** TOTAL STEP NR. 105 GEOMETRY STEP NR. 32 *** + *** GNMAX= 1.519550E-02 [2.44E-03] ETOT= -17.148340 *** + *** GNORM= 6.903764E-03 DETOT= -5.573E-05 *** + *** CNSTR= 0.000000E+00 TCPU= 3.48 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 3.0391E-04 + WAVEFUNCTION ENERGY TOLERANCE: 2.7864E-06 + 1 1.080E-04 2.862E-05 -17.148388 -4.722E-05 1.22 + 2 1.014E-04 8.020E-06 -17.148396 -8.502E-06 1.24 + 3 2.538E-05 4.366E-06 -17.148397 -9.110E-07 1.24 + 4 1.056E-05 1.751E-06 -17.148397 -2.452E-07 1.12 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0038 10.0000 -4.636E-14 -1.601E-02 1.273E-14 + 2 H 8.4961 8.9647 10.0000 -1.879E-03 9.595E-03 -5.221E-15 + 3 H 11.5039 8.9647 10.0000 1.879E-03 9.595E-03 -4.004E-15 + **************************************************************** + *** TOTAL STEP NR. 109 GEOMETRY STEP NR. 33 *** + *** GNMAX= 1.600515E-02 [2.56E-03] ETOT= -17.148397 *** + *** GNORM= 7.050136E-03 DETOT= -5.687E-05 *** + *** CNSTR= 0.000000E+00 TCPU= 4.83 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 3.0391E-04 + WAVEFUNCTION ENERGY TOLERANCE: 2.8437E-06 + 1 1.144E-04 3.056E-05 -17.148445 -4.830E-05 1.12 + 2 1.000E-04 8.557E-06 -17.148455 -9.539E-06 1.05 + 3 2.581E-05 4.667E-06 -17.148456 -1.036E-06 1.31 + 4 1.813E-05 1.833E-06 -17.148456 -2.650E-07 1.17 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0041 10.0000 -4.561E-14 -1.496E-02 1.537E-14 + 2 H 8.4966 8.9619 10.0000 -2.219E-03 9.120E-03 -3.811E-15 + 3 H 11.5034 8.9619 10.0000 2.219E-03 9.120E-03 -2.754E-15 + **************************************************************** + *** TOTAL STEP NR. 113 GEOMETRY STEP NR. 34 *** + *** GNMAX= 1.496484E-02 [2.76E-03] ETOT= -17.148456 *** + *** GNORM= 6.667810E-03 DETOT= -5.914E-05 *** + *** CNSTR= 0.000000E+00 TCPU= 4.66 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 2.9930E-04 + WAVEFUNCTION ENERGY TOLERANCE: 2.9571E-06 + 1 1.195E-04 3.202E-05 -17.148504 -4.793E-05 1.25 + 2 7.764E-05 8.737E-06 -17.148515 -1.056E-05 1.22 + 3 3.747E-05 4.787E-06 -17.148516 -1.012E-06 1.26 + 4 2.379E-05 1.908E-06 -17.148516 -2.812E-07 1.19 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0044 10.0000 4.559E-14 -1.401E-02 1.723E-14 + 2 H 8.4973 8.9590 10.0000 -2.514E-03 8.649E-03 -2.463E-15 + 3 H 11.5027 8.9590 10.0000 2.514E-03 8.649E-03 -2.834E-15 + **************************************************************** + *** TOTAL STEP NR. 117 GEOMETRY STEP NR. 35 *** + *** GNMAX= 1.401208E-02 [2.88E-03] ETOT= -17.148516 *** + *** GNORM= 6.312280E-03 DETOT= -5.979E-05 *** + *** CNSTR= 0.000000E+00 TCPU= 4.91 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 2.8024E-04 + WAVEFUNCTION ENERGY TOLERANCE: 2.9894E-06 + 1 1.244E-04 3.347E-05 -17.148564 -4.748E-05 1.18 + 2 8.262E-05 8.936E-06 -17.148575 -1.163E-05 1.08 + 3 4.582E-05 4.886E-06 -17.148576 -9.996E-07 1.02 + 4 2.642E-05 1.962E-06 -17.148577 -2.971E-07 1.05 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0047 10.0000 -5.208E-14 -1.309E-02 1.974E-14 + 2 H 8.4982 8.9560 10.0000 -2.765E-03 8.186E-03 -2.279E-15 + 3 H 11.5018 8.9560 10.0000 2.765E-03 8.186E-03 4.949E-16 + **************************************************************** + *** TOTAL STEP NR. 121 GEOMETRY STEP NR. 36 *** + *** GNMAX= 1.308653E-02 [3.01E-03] ETOT= -17.148577 *** + *** GNORM= 5.967994E-03 DETOT= -6.041E-05 *** + *** CNSTR= 0.000000E+00 TCPU= 4.33 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 2.6173E-04 + WAVEFUNCTION ENERGY TOLERANCE: 3.0203E-06 + 1 1.291E-04 3.494E-05 -17.148623 -4.687E-05 1.11 + 2 8.821E-05 9.148E-06 -17.148636 -1.277E-05 1.29 + 3 5.430E-05 4.968E-06 -17.148637 -9.941E-07 1.04 + 4 2.866E-05 2.017E-06 -17.148637 -3.130E-07 1.33 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0050 10.0000 4.378E-14 -1.218E-02 1.999E-14 + 2 H 8.4993 8.9529 10.0000 -2.970E-03 7.727E-03 -2.194E-15 + 3 H 11.5007 8.9529 10.0000 2.970E-03 7.727E-03 3.577E-16 + **************************************************************** + *** TOTAL STEP NR. 125 GEOMETRY STEP NR. 37 *** + *** GNMAX= 1.217725E-02 [3.13E-03] ETOT= -17.148637 *** + *** GNORM= 5.630711E-03 DETOT= -6.094E-05 *** + *** CNSTR= 0.000000E+00 TCPU= 4.77 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 2.4354E-04 + WAVEFUNCTION ENERGY TOLERANCE: 3.0472E-06 + 1 1.337E-04 3.644E-05 -17.148683 -4.603E-05 1.26 + 2 9.229E-05 9.357E-06 -17.148697 -1.398E-05 1.25 + 3 6.272E-05 5.022E-06 -17.148698 -9.902E-07 1.28 + 4 2.998E-05 2.064E-06 -17.148699 -3.262E-07 1.17 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0053 10.0000 -5.160E-14 -1.129E-02 2.162E-14 + 2 H 8.5005 8.9497 10.0000 -3.125E-03 7.278E-03 1.322E-15 + 3 H 11.4995 8.9497 10.0000 3.125E-03 7.278E-03 3.076E-16 + **************************************************************** + *** TOTAL STEP NR. 129 GEOMETRY STEP NR. 38 *** + *** GNMAX= 1.129222E-02 [3.25E-03] ETOT= -17.148699 *** + *** GNORM= 5.301791E-03 DETOT= -6.134E-05 *** + *** CNSTR= 0.000000E+00 TCPU= 4.98 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 2.2584E-04 + WAVEFUNCTION ENERGY TOLERANCE: 3.0668E-06 + 1 1.380E-04 3.795E-05 -17.148744 -4.493E-05 1.22 + 2 9.740E-05 9.583E-06 -17.148759 -1.527E-05 1.01 + 3 7.391E-05 5.060E-06 -17.148760 -9.981E-07 1.01 + 4 3.347E-05 2.116E-06 -17.148760 -3.371E-07 1.27 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0056 10.0000 4.142E-14 -1.043E-02 2.168E-14 + 2 H 8.5020 8.9463 10.0000 -3.228E-03 6.836E-03 1.413E-15 + 3 H 11.4980 8.9463 10.0000 3.228E-03 6.836E-03 1.370E-16 + **************************************************************** + *** TOTAL STEP NR. 133 GEOMETRY STEP NR. 39 *** + *** GNMAX= 1.042651E-02 [3.37E-03] ETOT= -17.148760 *** + *** GNORM= 4.978102E-03 DETOT= -6.153E-05 *** + *** CNSTR= 0.000000E+00 TCPU= 4.51 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 2.0853E-04 + WAVEFUNCTION ENERGY TOLERANCE: 3.0765E-06 + 1 1.421E-04 3.944E-05 -17.148804 -4.348E-05 1.24 + 2 1.019E-04 9.801E-06 -17.148820 -1.660E-05 1.16 + 3 8.299E-05 5.065E-06 -17.148821 -1.012E-06 1.23 + 4 3.461E-05 2.156E-06 -17.148822 -3.451E-07 1.21 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0060 10.0000 -5.072E-14 -9.593E-03 2.189E-14 + 2 H 8.5036 8.9428 10.0000 -3.279E-03 6.406E-03 1.492E-15 + 3 H 11.4964 8.9428 10.0000 3.279E-03 6.406E-03 5.355E-18 + **************************************************************** + *** TOTAL STEP NR. 137 GEOMETRY STEP NR. 40 *** + *** GNMAX= 9.593406E-03 [3.48E-03] ETOT= -17.148822 *** + *** GNORM= 4.662126E-03 DETOT= -6.144E-05 *** + *** CNSTR= 0.000000E+00 TCPU= 4.84 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 1.9187E-04 + WAVEFUNCTION ENERGY TOLERANCE: 3.0719E-06 + 1 1.460E-04 4.089E-05 -17.148863 -4.164E-05 1.13 + 2 1.028E-04 1.003E-05 -17.148881 -1.796E-05 1.11 + 3 8.900E-05 5.071E-06 -17.148882 -1.040E-06 1.12 + 4 3.457E-05 2.193E-06 -17.148883 -3.520E-07 1.32 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0063 10.0000 4.388E-14 -8.779E-03 2.177E-14 + 2 H 8.5054 8.9392 10.0000 -3.279E-03 5.986E-03 1.579E-15 + 3 H 11.4946 8.9392 10.0000 3.279E-03 5.986E-03 -1.476E-16 + **************************************************************** + *** TOTAL STEP NR. 141 GEOMETRY STEP NR. 41 *** + *** GNMAX= 8.778692E-03 [3.59E-03] ETOT= -17.148883 *** + *** GNORM= 4.349157E-03 DETOT= -6.099E-05 *** + *** CNSTR= 0.000000E+00 TCPU= 4.69 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 1.7557E-04 + WAVEFUNCTION ENERGY TOLERANCE: 3.0495E-06 + 1 1.496E-04 4.226E-05 -17.148922 -3.936E-05 1.27 + 2 1.044E-04 1.024E-05 -17.148941 -1.930E-05 1.14 + 3 1.054E-04 5.060E-06 -17.148942 -1.071E-06 1.25 + 4 3.538E-05 2.230E-06 -17.148943 -3.574E-07 1.09 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0067 10.0000 -3.242E-14 -7.994E-03 -4.188E-15 + 2 H 8.5075 8.9355 10.0000 -3.232E-03 5.574E-03 -2.232E-15 + 3 H 11.4925 8.9355 10.0000 3.232E-03 5.574E-03 1.837E-16 + **************************************************************** + *** TOTAL STEP NR. 145 GEOMETRY STEP NR. 42 *** + *** GNMAX= 7.993893E-03 [3.69E-03] ETOT= -17.148943 *** + *** GNORM= 4.040614E-03 DETOT= -6.009E-05 *** + *** CNSTR= 0.000000E+00 TCPU= 4.75 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 1.5988E-04 + WAVEFUNCTION ENERGY TOLERANCE: 3.0046E-06 + 1 1.529E-04 4.350E-05 -17.148979 -3.662E-05 1.21 + 2 1.207E-04 1.045E-05 -17.149000 -2.058E-05 1.16 + 3 1.118E-04 5.064E-06 -17.149001 -1.109E-06 1.30 + 4 3.746E-05 2.262E-06 -17.149002 -3.635E-07 1.23 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0070 10.0000 6.342E-14 -7.231E-03 -1.491E-15 + 2 H 8.5096 8.9318 10.0000 -3.139E-03 5.172E-03 1.301E-15 + 3 H 11.4904 8.9318 10.0000 3.139E-03 5.172E-03 1.160E-16 + **************************************************************** + *** TOTAL STEP NR. 149 GEOMETRY STEP NR. 43 *** + *** GNMAX= 7.230832E-03 [3.78E-03] ETOT= -17.149002 *** + *** GNORM= 3.733967E-03 DETOT= -5.867E-05 *** + *** CNSTR= 0.000000E+00 TCPU= 4.91 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 1.4462E-04 + WAVEFUNCTION ENERGY TOLERANCE: 2.9333E-06 + 1 1.554E-04 4.457E-05 -17.149035 -3.341E-05 1.22 + 2 1.251E-04 1.062E-05 -17.149057 -2.172E-05 1.11 + 3 1.189E-04 5.058E-06 -17.149058 -1.147E-06 1.09 + 4 3.947E-05 2.289E-06 -17.149058 -3.674E-07 1.05 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0073 10.0000 -1.243E-13 -6.484E-03 -3.588E-15 + 2 H 8.5120 8.9279 10.0000 -3.006E-03 4.778E-03 -2.054E-15 + 3 H 11.4880 8.9279 10.0000 3.006E-03 4.778E-03 -1.448E-16 + **************************************************************** + *** TOTAL STEP NR. 153 GEOMETRY STEP NR. 44 *** + *** GNMAX= 6.484396E-03 [3.85E-03] ETOT= -17.149058 *** + *** GNORM= 3.428216E-03 DETOT= -5.665E-05 *** + *** CNSTR= 0.000000E+00 TCPU= 4.47 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 1.2969E-04 + WAVEFUNCTION ENERGY TOLERANCE: 2.8326E-06 + 1 1.574E-04 4.539E-05 -17.149088 -2.981E-05 1.10 + 2 1.258E-04 1.073E-05 -17.149111 -2.266E-05 1.17 + 3 1.218E-04 5.032E-06 -17.149112 -1.177E-06 1.04 + 4 4.000E-05 2.296E-06 -17.149112 -3.683E-07 1.31 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0077 10.0000 3.366E-13 -5.769E-03 -1.775E-15 + 2 H 8.5145 8.9240 10.0000 -2.840E-03 4.392E-03 1.520E-15 + 3 H 11.4855 8.9240 10.0000 2.840E-03 4.392E-03 -2.837E-16 + **************************************************************** + *** TOTAL STEP NR. 157 GEOMETRY STEP NR. 45 *** + *** GNMAX= 5.768679E-03 [3.92E-03] ETOT= -17.149112 *** + *** GNORM= 3.126751E-03 DETOT= -5.402E-05 *** + *** CNSTR= 0.000000E+00 TCPU= 4.62 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 1.1537E-04 + WAVEFUNCTION ENERGY TOLERANCE: 2.7012E-06 + 1 1.586E-04 4.592E-05 -17.149138 -2.588E-05 1.05 + 2 1.295E-04 1.079E-05 -17.149161 -2.334E-05 1.13 + 3 1.263E-04 5.013E-06 -17.149163 -1.202E-06 1.23 + 4 4.209E-05 2.298E-06 -17.149163 -3.705E-07 1.17 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0080 10.0000 -9.543E-13 -5.070E-03 -3.524E-15 + 2 H 8.5170 8.9200 10.0000 -2.648E-03 4.012E-03 -1.798E-15 + 3 H 11.4830 8.9200 10.0000 2.648E-03 4.012E-03 -5.328E-16 + **************************************************************** + *** TOTAL STEP NR. 161 GEOMETRY STEP NR. 46 *** + *** GNMAX= 5.070343E-03 [3.96E-03] ETOT= -17.149163 *** + *** GNORM= 2.826727E-03 DETOT= -5.079E-05 *** + *** CNSTR= 0.000000E+00 TCPU= 4.59 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 1.0141E-04 + WAVEFUNCTION ENERGY TOLERANCE: 2.5397E-06 + 1 1.588E-04 4.610E-05 -17.149185 -2.174E-05 1.22 + 2 1.314E-04 1.078E-05 -17.149208 -2.366E-05 1.16 + 3 1.182E-04 4.979E-06 -17.149210 -1.209E-06 1.02 + 4 4.115E-05 2.286E-06 -17.149210 -3.720E-07 1.26 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0083 10.0000 2.937E-12 -4.399E-03 -1.379E-15 + 2 H 8.5196 8.9161 10.0000 -2.435E-03 3.637E-03 1.728E-15 + 3 H 11.4804 8.9161 10.0000 2.435E-03 3.637E-03 -6.133E-16 + **************************************************************** + *** TOTAL STEP NR. 165 GEOMETRY STEP NR. 47 *** + *** GNMAX= 4.398836E-03 [3.98E-03] ETOT= -17.149210 *** + *** GNORM= 2.531214E-03 DETOT= -4.698E-05 *** + *** CNSTR= 0.000000E+00 TCPU= 4.67 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 8.7977E-05 + WAVEFUNCTION ENERGY TOLERANCE: 2.3490E-06 + 1 1.578E-04 4.586E-05 -17.149227 -1.755E-05 1.15 + 2 1.324E-04 1.067E-05 -17.149251 -2.356E-05 1.09 + 3 1.185E-04 4.904E-06 -17.149252 -1.199E-06 1.23 + 4 4.245E-05 2.257E-06 -17.149253 -3.655E-07 1.20 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0086 10.0000 -1.032E-11 -3.743E-03 -3.751E-15 + 2 H 8.5223 8.9121 10.0000 -2.210E-03 3.270E-03 -1.607E-15 + 3 H 11.4777 8.9121 10.0000 2.210E-03 3.270E-03 -8.875E-16 + **************************************************************** + *** TOTAL STEP NR. 169 GEOMETRY STEP NR. 48 *** + *** GNMAX= 3.742689E-03 [3.97E-03] ETOT= -17.149253 *** + *** GNORM= 2.240190E-03 DETOT= -4.267E-05 *** + *** CNSTR= 0.000000E+00 TCPU= 4.67 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 7.4854E-05 + WAVEFUNCTION ENERGY TOLERANCE: 2.1335E-06 + 1 1.555E-04 4.515E-05 -17.149266 -1.347E-05 1.19 + 2 1.293E-04 1.045E-05 -17.149289 -2.300E-05 1.22 + 3 1.175E-04 4.789E-06 -17.149290 -1.170E-06 1.02 + 4 4.206E-05 2.204E-06 -17.149291 -3.534E-07 1.34 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0089 10.0000 4.082E-11 -3.117E-03 -5.397E-17 + 2 H 8.5249 8.9082 10.0000 -1.977E-03 2.913E-03 1.992E-15 + 3 H 11.4751 8.9082 10.0000 1.977E-03 2.913E-03 3.292E-16 + **************************************************************** + *** TOTAL STEP NR. 173 GEOMETRY STEP NR. 49 *** + *** GNMAX= 3.116504E-03 [3.92E-03] ETOT= -17.149291 *** + *** GNORM= 1.957958E-03 DETOT= -3.799E-05 *** + *** CNSTR= 0.000000E+00 TCPU= 4.78 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 6.2330E-05 + WAVEFUNCTION ENERGY TOLERANCE: 1.8996E-06 + 1 1.516E-04 4.396E-05 -17.149300 -9.658E-06 1.04 + 2 1.286E-04 1.011E-05 -17.149322 -2.198E-05 1.22 + 3 1.154E-04 4.624E-06 -17.149323 -1.115E-06 1.02 + 4 4.072E-05 2.129E-06 -17.149324 -3.362E-07 1.07 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0092 10.0000 -1.817E-10 -2.526E-03 -2.208E-15 + 2 H 8.5276 8.9043 10.0000 -1.744E-03 2.566E-03 -1.311E-15 + 3 H 11.4724 8.9043 10.0000 1.744E-03 2.566E-03 6.640E-17 + **************************************************************** + *** TOTAL STEP NR. 177 GEOMETRY STEP NR. 50 *** + *** GNMAX= 2.566400E-03 [3.84E-03] ETOT= -17.149324 *** + *** GNORM= 1.687750E-03 DETOT= -3.309E-05 *** + *** CNSTR= 0.000000E+00 TCPU= 4.36 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 5.1328E-05 + WAVEFUNCTION ENERGY TOLERANCE: 1.6543E-06 + 1 1.463E-04 4.228E-05 -17.149330 -6.274E-06 1.08 + 2 1.143E-04 9.669E-06 -17.149350 -2.050E-05 1.02 + 3 1.103E-04 4.419E-06 -17.149352 -1.040E-06 1.09 + 4 3.886E-05 2.032E-06 -17.149352 -3.130E-07 1.05 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0094 10.0000 -1.357E-08 -1.977E-03 4.981E-16 + 2 H 8.5301 8.9006 10.0000 -1.516E-03 2.232E-03 2.210E-15 + 3 H 11.4699 8.9006 10.0000 1.516E-03 2.232E-03 8.187E-18 + **************************************************************** + *** TOTAL STEP NR. 181 GEOMETRY STEP NR. 51 *** + *** GNMAX= 2.232176E-03 [3.73E-03] ETOT= -17.149352 *** + *** GNORM= 1.432562E-03 DETOT= -2.812E-05 *** + *** CNSTR= 0.000000E+00 TCPU= 4.25 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 4.4644E-05 + WAVEFUNCTION ENERGY TOLERANCE: 1.4062E-06 + 1 1.390E-04 4.011E-05 -17.149355 -3.426E-06 1.01 + 2 1.217E-04 9.114E-06 -17.149374 -1.862E-05 1.01 + 3 1.031E-04 4.153E-06 -17.149375 -9.491E-07 1.13 + 4 3.823E-05 1.910E-06 -17.149375 -2.806E-07 1.11 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0096 10.0000 -5.647E-08 -1.466E-03 -3.521E-15 + 2 H 8.5325 8.8970 10.0000 -1.296E-03 1.916E-03 -2.416E-15 + 3 H 11.4675 8.8970 10.0000 1.296E-03 1.916E-03 -3.078E-16 + **************************************************************** + *** TOTAL STEP NR. 185 GEOMETRY STEP NR. 52 *** + *** GNMAX= 1.916429E-03 [3.57E-03] ETOT= -17.149375 *** + *** GNORM= 1.195085E-03 DETOT= -2.328E-05 *** + *** CNSTR= 0.000000E+00 TCPU= 4.27 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 3.8329E-05 + WAVEFUNCTION ENERGY TOLERANCE: 1.1638E-06 + 1 1.302E-04 3.749E-05 -17.149376 -1.182E-06 1.04 + 2 1.012E-04 8.458E-06 -17.149393 -1.645E-05 1.03 + 3 1.011E-04 3.860E-06 -17.149394 -8.382E-07 1.16 + 4 3.650E-05 1.767E-06 -17.149394 -2.494E-07 1.12 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0097 10.0000 -1.569E-08 -1.006E-03 6.098E-16 + 2 H 8.5348 8.8937 10.0000 -1.089E-03 1.620E-03 2.405E-15 + 3 H 11.4652 8.8937 10.0000 1.089E-03 1.620E-03 -2.897E-16 + **************************************************************** + *** TOTAL STEP NR. 189 GEOMETRY STEP NR. 53 *** + *** GNMAX= 1.620395E-03 [3.37E-03] ETOT= -17.149394 *** + *** GNORM= 9.795841E-04 DETOT= -1.872E-05 *** + *** CNSTR= 0.000000E+00 TCPU= 4.35 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 3.2408E-05 + WAVEFUNCTION ENERGY TOLERANCE: 9.3594E-07 + 1 1.201E-04 3.450E-05 -17.149393 4.420E-07 1.22 + 2 9.297E-05 7.725E-06 -17.149407 -1.410E-05 1.16 + 3 9.088E-05 3.518E-06 -17.149408 -7.236E-07 1.19 + 4 3.379E-05 1.610E-06 -17.149408 -2.114E-07 1.37 + 5 1.156E-05 8.804E-07 -17.149408 -4.657E-08 1.30 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0099 10.0000 -5.623E-08 -7.609E-04 -5.089E-15 + 2 H 8.5369 8.8905 10.0000 -9.414E-04 1.424E-03 -3.507E-15 + 3 H 11.4631 8.8905 10.0000 9.414E-04 1.424E-03 -6.003E-16 + **************************************************************** + *** TOTAL STEP NR. 194 GEOMETRY STEP NR. 54 *** + *** GNMAX= 1.423880E-03 [3.13E-03] ETOT= -17.149408 *** + *** GNORM= 8.436841E-04 DETOT= -1.464E-05 *** + *** CNSTR= 0.000000E+00 TCPU= 6.25 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 2.8478E-05 + WAVEFUNCTION ENERGY TOLERANCE: 7.3176E-07 + 1 1.150E-04 3.278E-05 -17.149406 2.153E-06 1.24 + 2 7.134E-05 7.302E-06 -17.149419 -1.279E-05 1.10 + 3 5.988E-05 3.294E-06 -17.149420 -6.771E-07 1.24 + 4 2.033E-05 1.400E-06 -17.149420 -1.833E-07 1.21 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0100 10.0000 9.831E-08 -1.643E-04 3.209E-15 + 2 H 8.5389 8.8875 10.0000 -7.215E-04 1.088E-03 3.879E-15 + 3 H 11.4611 8.8875 10.0000 7.215E-04 1.088E-03 7.917E-16 + **************************************************************** + *** TOTAL STEP NR. 198 GEOMETRY STEP NR. 55 *** + *** GNMAX= 1.088334E-03 [3.03E-03] ETOT= -17.149420 *** + *** GNORM= 6.179722E-04 DETOT= -1.150E-05 *** + *** CNSTR= 0.000000E+00 TCPU= 4.79 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 2.1767E-05 + WAVEFUNCTION ENERGY TOLERANCE: 5.7481E-07 + 1 9.477E-05 2.756E-05 -17.149418 2.074E-06 1.06 + 2 7.524E-05 6.100E-06 -17.149427 -9.261E-06 1.03 + 3 7.048E-05 2.796E-06 -17.149428 -4.949E-07 1.09 + 4 2.707E-05 1.252E-06 -17.149428 -1.386E-07 1.03 + 5 8.520E-06 6.842E-07 -17.149428 -2.999E-08 1.06 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0100 10.0000 -8.984E-10 6.133E-05 -6.658E-15 + 2 H 8.5406 8.8850 10.0000 -6.035E-04 9.348E-04 -4.709E-15 + 3 H 11.4594 8.8850 10.0000 6.035E-04 9.348E-04 -9.355E-16 + **************************************************************** + *** TOTAL STEP NR. 203 GEOMETRY STEP NR. 56 *** + *** GNMAX= 9.348012E-04 [2.55E-03] ETOT= -17.149428 *** + *** GNORM= 5.249159E-04 DETOT= -7.851E-06 *** + *** CNSTR= 0.000000E+00 TCPU= 5.28 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 1.8696E-05 + WAVEFUNCTION ENERGY TOLERANCE: 3.9255E-07 + 1 8.794E-05 2.570E-05 -17.149425 2.870E-06 1.02 + 2 5.879E-05 5.681E-06 -17.149433 -8.109E-06 1.12 + 3 4.656E-05 2.564E-06 -17.149433 -4.534E-07 1.06 + 4 1.974E-05 1.071E-06 -17.149434 -1.114E-07 1.14 + 5 7.696E-06 5.752E-07 -17.149434 -2.190E-08 1.07 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0100 10.0000 3.541E-07 4.149E-04 1.072E-13 + 2 H 8.5421 8.8826 10.0000 -4.619E-04 7.287E-04 8.081E-15 + 3 H 11.4579 8.8826 10.0000 4.618E-04 7.288E-04 2.196E-15 + **************************************************************** + *** TOTAL STEP NR. 208 GEOMETRY STEP NR. 57 *** + *** GNMAX= 7.287530E-04 [2.40E-03] ETOT= -17.149434 *** + *** GNORM= 4.295643E-04 DETOT= -5.826E-06 *** + *** CNSTR= 0.000000E+00 TCPU= 5.41 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 1.4575E-05 + WAVEFUNCTION ENERGY TOLERANCE: 2.9129E-07 + 1 8.267E-05 2.253E-05 -17.149431 2.861E-06 1.05 + 2 5.103E-05 5.070E-06 -17.149437 -6.267E-06 1.03 + 3 3.742E-05 2.331E-06 -17.149437 -3.707E-07 1.04 + 4 1.857E-05 9.722E-07 -17.149437 -8.394E-08 1.11 + 5 6.980E-06 5.004E-07 -17.149438 -1.700E-08 1.10 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0099 10.0000 -6.520E-07 6.608E-04 -1.337E-12 + 2 H 8.5434 8.8805 10.0000 -3.380E-04 5.614E-04 -3.400E-14 + 3 H 11.4566 8.8805 10.0000 3.382E-04 5.613E-04 -2.360E-14 + **************************************************************** + *** TOTAL STEP NR. 213 GEOMETRY STEP NR. 58 *** + *** GNMAX= 6.607974E-04 [2.06E-03] ETOT= -17.149438 *** + *** GNORM= 3.794070E-04 DETOT= -3.877E-06 *** + *** CNSTR= 0.000000E+00 TCPU= 5.35 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05 + WAVEFUNCTION ENERGY TOLERANCE: 1.9386E-07 + 1 7.826E-05 2.016E-05 -17.149435 2.787E-06 1.02 + 2 6.292E-05 4.744E-06 -17.149440 -4.930E-06 1.03 + 3 3.092E-05 2.280E-06 -17.149440 -3.160E-07 1.08 + 4 1.764E-05 9.618E-07 -17.149440 -6.756E-08 1.04 + 5 6.535E-06 4.620E-07 -17.149440 -1.421E-08 1.05 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0098 10.0000 9.171E-07 8.656E-04 1.765E-11 + 2 H 8.5445 8.8787 10.0000 -2.422E-04 4.236E-04 3.292E-13 + 3 H 11.4555 8.8787 10.0000 2.420E-04 4.239E-04 3.079E-13 + **************************************************************** + *** TOTAL STEP NR. 218 GEOMETRY STEP NR. 59 *** + *** GNMAX= 8.655933E-04 [1.75E-03] ETOT= -17.149440 *** + *** GNORM= 3.690241E-04 DETOT= -2.541E-06 *** + *** CNSTR= 0.000000E+00 TCPU= 5.24 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05 + WAVEFUNCTION ENERGY TOLERANCE: 1.2705E-07 + 1 7.532E-05 1.901E-05 -17.149437 2.842E-06 1.03 + 2 6.541E-05 4.782E-06 -17.149441 -4.168E-06 1.10 + 3 2.574E-05 2.433E-06 -17.149442 -2.935E-07 1.04 + 4 1.576E-05 1.042E-06 -17.149442 -6.051E-08 1.10 + 5 5.406E-06 4.625E-07 -17.149442 -1.348E-08 1.07 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0096 10.0000 -1.304E-06 1.018E-03 -2.345E-10 + 2 H 8.5453 8.8773 10.0000 -1.652E-04 3.188E-04 4.775E-12 + 3 H 11.4547 8.8773 10.0000 1.656E-04 3.183E-04 1.063E-12 + **************************************************************** + *** TOTAL STEP NR. 223 GEOMETRY STEP NR. 60 *** + *** GNMAX= 1.017783E-03 [1.45E-03] ETOT= -17.149442 *** + *** GNORM= 3.791091E-04 DETOT= -1.693E-06 *** + *** CNSTR= 0.000000E+00 TCPU= 5.35 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05 + WAVEFUNCTION ENERGY TOLERANCE: 1.0000E-07 + 1 7.390E-05 1.912E-05 -17.149439 3.080E-06 1.10 + 2 6.826E-05 5.130E-06 -17.149443 -3.914E-06 1.04 + 3 2.191E-05 2.743E-06 -17.149443 -2.978E-07 1.07 + 4 1.608E-05 1.173E-06 -17.149443 -6.312E-08 1.22 + 5 5.789E-06 4.883E-07 -17.149443 -1.439E-08 1.19 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0094 10.0000 1.824E-06 1.142E-03 -1.983E-09 + 2 H 8.5459 8.8761 10.0000 -1.102E-04 2.382E-04 -1.175E-11 + 3 H 11.4541 8.8761 10.0000 1.092E-04 2.392E-04 -2.219E-10 + **************************************************************** + *** TOTAL STEP NR. 228 GEOMETRY STEP NR. 61 *** + *** GNMAX= 1.142366E-03 [1.20E-03] ETOT= -17.149443 *** + *** GNORM= 4.004151E-04 DETOT= -1.209E-06 *** + *** CNSTR= 0.000000E+00 TCPU= 5.62 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05 + WAVEFUNCTION ENERGY TOLERANCE: 1.0000E-07 + 1 7.471E-05 2.047E-05 -17.149439 3.610E-06 1.19 + 2 7.318E-05 5.748E-06 -17.149444 -4.164E-06 1.26 + 3 1.857E-05 3.183E-06 -17.149444 -3.319E-07 1.11 + 4 1.576E-05 1.337E-06 -17.149444 -7.550E-08 1.33 + 5 5.569E-06 5.265E-07 -17.149444 -1.698E-08 1.30 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0091 10.0000 -2.094E-06 1.238E-03 -3.939E-09 + 2 H 8.5464 8.8751 10.0000 -6.711E-05 1.832E-04 -1.101E-09 + 3 H 11.4536 8.8751 10.0000 6.885E-05 1.819E-04 -1.015E-09 + **************************************************************** + *** TOTAL STEP NR. 233 GEOMETRY STEP NR. 62 *** + *** GNMAX= 1.237767E-03 [9.91E-04] ETOT= -17.149444 *** + *** GNORM= 4.226882E-04 DETOT= -9.783E-07 *** + *** CNSTR= 0.000000E+00 TCPU= 6.21 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05 + WAVEFUNCTION ENERGY TOLERANCE: 1.0000E-07 + 1 7.770E-05 2.269E-05 -17.149439 4.437E-06 1.32 + 2 7.930E-05 6.539E-06 -17.149444 -4.836E-06 1.29 + 3 1.762E-05 3.700E-06 -17.149445 -3.929E-07 1.27 + 4 1.770E-05 1.516E-06 -17.149445 -9.690E-08 1.13 + 5 6.612E-06 5.674E-07 -17.149445 -2.094E-08 1.21 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0087 10.0000 3.214E-06 1.316E-03 -2.269E-08 + 2 H 8.5467 8.8743 10.0000 -4.187E-05 1.425E-04 -4.733E-09 + 3 H 11.4533 8.8743 10.0000 3.924E-05 1.446E-04 -7.217E-09 + **************************************************************** + *** TOTAL STEP NR. 238 GEOMETRY STEP NR. 63 *** + *** GNMAX= 1.315562E-03 [8.35E-04] ETOT= -17.149445 *** + *** GNORM= 4.441234E-04 DETOT= -9.106E-07 *** + *** CNSTR= 0.000000E+00 TCPU= 6.23 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05 + WAVEFUNCTION ENERGY TOLERANCE: 1.0000E-07 + 1 8.279E-05 2.559E-05 -17.149439 5.631E-06 1.04 + 2 8.639E-05 7.469E-06 -17.149445 -5.938E-06 1.18 + 3 1.625E-05 4.273E-06 -17.149446 -4.842E-07 1.23 + 4 1.809E-05 1.704E-06 -17.149446 -1.270E-07 1.09 + 5 6.400E-06 6.124E-07 -17.149446 -2.623E-08 1.25 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0083 10.0000 -5.547E-06 1.369E-03 3.082E-08 + 2 H 8.5469 8.8736 10.0000 -1.881E-05 1.217E-04 -6.995E-09 + 3 H 11.4531 8.8735 10.0000 2.323E-05 1.182E-04 -2.207E-09 + **************************************************************** + *** TOTAL STEP NR. 243 GEOMETRY STEP NR. 64 *** + *** GNMAX= 1.369121E-03 [7.25E-04] ETOT= -17.149446 *** + *** GNORM= 4.599749E-04 DETOT= -9.445E-07 *** + *** CNSTR= 0.000000E+00 TCPU= 5.80 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05 + WAVEFUNCTION ENERGY TOLERANCE: 1.0000E-07 + 1 9.027E-05 2.880E-05 -17.149439 7.131E-06 1.17 + 2 9.535E-05 8.454E-06 -17.149446 -7.370E-06 1.01 + 3 1.838E-05 4.863E-06 -17.149447 -5.995E-07 1.01 + 4 2.032E-05 1.900E-06 -17.149447 -1.639E-07 1.02 + 5 7.995E-06 6.634E-07 -17.149447 -3.252E-08 1.04 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0078 10.0000 1.039E-05 1.407E-03 1.897E-09 + 2 H 8.5470 8.8729 10.0000 -1.630E-05 1.008E-04 -1.996E-09 + 3 H 11.4530 8.8729 10.0000 7.607E-06 1.076E-04 1.044E-09 + **************************************************************** + *** TOTAL STEP NR. 248 GEOMETRY STEP NR. 65 *** + *** GNMAX= 1.406734E-03 [6.71E-04] ETOT= -17.149447 *** + *** GNORM= 4.715296E-04 DETOT= -1.036E-06 *** + *** CNSTR= 0.000000E+00 TCPU= 5.26 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05 + WAVEFUNCTION ENERGY TOLERANCE: 1.0000E-07 + 1 9.949E-05 3.228E-05 -17.149438 8.999E-06 1.18 + 2 1.061E-04 9.502E-06 -17.149447 -9.165E-06 1.08 + 3 1.962E-05 5.486E-06 -17.149448 -7.446E-07 1.07 + 4 2.333E-05 2.113E-06 -17.149448 -2.084E-07 1.03 + 5 7.322E-06 7.280E-07 -17.149448 -4.033E-08 1.18 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0073 10.0000 -2.380E-05 1.414E-03 -1.042E-07 + 2 H 8.5471 8.8723 10.0000 7.254E-06 1.065E-04 -1.485E-08 + 3 H 11.4529 8.8722 10.0000 1.218E-05 9.108E-05 1.775E-08 + **************************************************************** + *** TOTAL STEP NR. 253 GEOMETRY STEP NR. 66 *** + *** GNMAX= 1.414376E-03 [6.53E-04] ETOT= -17.149448 *** + *** GNORM= 4.738564E-04 DETOT= -1.159E-06 *** + *** CNSTR= 0.000000E+00 TCPU= 5.54 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05 + WAVEFUNCTION ENERGY TOLERANCE: 1.0000E-07 + 1 1.088E-04 3.559E-05 -17.149437 1.098E-05 1.10 + 2 1.155E-04 1.048E-05 -17.149448 -1.108E-05 1.08 + 3 2.186E-05 6.047E-06 -17.149449 -8.959E-07 1.01 + 4 2.312E-05 2.320E-06 -17.149449 -2.536E-07 1.01 + 5 8.178E-06 7.874E-07 -17.149449 -4.879E-08 1.07 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0067 10.0000 5.869E-05 1.432E-03 6.844E-08 + 2 H 8.5471 8.8716 10.0000 -3.281E-05 6.946E-05 -1.627E-08 + 3 H 11.4528 8.8716 10.0000 -1.680E-05 1.085E-04 -1.849E-08 + **************************************************************** + *** TOTAL STEP NR. 258 GEOMETRY STEP NR. 67 *** + *** GNMAX= 1.431954E-03 [7.10E-04] ETOT= -17.149449 *** + *** GNORM= 4.798017E-04 DETOT= -1.293E-06 *** + *** CNSTR= 0.000000E+00 TCPU= 5.28 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05 + WAVEFUNCTION ENERGY TOLERANCE: 1.0000E-07 + 1 1.203E-04 3.964E-05 -17.149435 1.380E-05 1.02 + 2 1.291E-04 1.167E-05 -17.149449 -1.374E-05 1.01 + 3 2.391E-05 6.763E-06 -17.149450 -1.116E-06 1.01 + 4 2.863E-05 2.587E-06 -17.149451 -3.173E-07 1.13 + 5 9.806E-06 8.863E-07 -17.149451 -6.068E-08 1.19 + 6 4.452E-06 2.669E-07 -17.149451 -9.018E-09 1.31 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0060 10.0000 -1.436E-04 1.923E-03 -9.191E-10 + 2 H 8.5473 8.8711 10.0000 8.362E-05 1.591E-04 1.204E-08 + 3 H 11.4530 8.8708 10.0000 5.560E-05 4.957E-05 -3.087E-09 + **************************************************************** + *** TOTAL STEP NR. 264 GEOMETRY STEP NR. 68 *** + *** GNMAX= 1.922578E-03 [7.96E-04] ETOT= -17.149451 *** + *** GNORM= 6.459084E-04 DETOT= -1.445E-06 *** + *** CNSTR= 0.000000E+00 TCPU= 6.68 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05 + WAVEFUNCTION ENERGY TOLERANCE: 1.0000E-07 + 1 1.767E-04 5.852E-05 -17.149420 3.104E-05 1.26 + 2 1.802E-04 1.719E-05 -17.149449 -2.982E-05 1.21 + 3 3.454E-05 9.911E-06 -17.149452 -2.399E-06 1.15 + 4 4.322E-05 3.807E-06 -17.149453 -6.820E-07 1.24 + 5 1.462E-05 1.344E-06 -17.149453 -1.333E-07 1.12 + 6 6.631E-06 4.073E-07 -17.149453 -2.094E-08 1.23 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0001 10.0050 10.0000 4.477E-04 1.911E-03 -3.941E-08 + 2 H 8.5466 8.8698 10.0000 -2.200E-04 -5.719E-05 -5.449E-09 + 3 H 11.4525 8.8704 10.0000 -2.138E-04 2.842E-04 1.935E-08 + **************************************************************** + *** TOTAL STEP NR. 270 GEOMETRY STEP NR. 69 *** + *** GNMAX= 1.911372E-03 [1.28E-03] ETOT= -17.149453 *** + *** GNORM= 6.693266E-04 DETOT= -2.017E-06 *** + *** CNSTR= 0.000000E+00 TCPU= 7.23 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05 + WAVEFUNCTION ENERGY TOLERANCE: 1.0085E-07 + 1 2.288E-04 6.951E-05 -17.149404 4.864E-05 1.19 + 2 2.137E-04 1.994E-05 -17.149448 -4.436E-05 1.04 + 3 5.984E-05 1.138E-05 -17.149452 -3.655E-06 1.16 + 4 6.734E-05 4.394E-06 -17.149453 -9.683E-07 1.18 + 5 2.134E-05 1.652E-06 -17.149453 -1.995E-07 1.20 + 6 9.846E-06 5.994E-07 -17.149453 -3.599E-08 1.12 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 9.9998 10.0040 10.0000 -1.575E-03 1.915E-03 9.669E-08 + 2 H 8.5486 8.8703 10.0000 7.844E-04 7.354E-04 -2.964E-09 + 3 H 11.4544 8.8679 10.0000 7.459E-04 -4.691E-04 5.130E-08 + **************************************************************** + *** TOTAL STEP NR. 276 GEOMETRY STEP NR. 70 *** + *** GNMAX= 1.915211E-03 [2.52E-03] ETOT= -17.149453 *** + *** GNORM= 9.475096E-04 DETOT= -5.859E-07 *** + *** CNSTR= 0.000000E+00 TCPU= 6.90 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05 + WAVEFUNCTION ENERGY TOLERANCE: 1.0000E-07 + 1 4.915E-04 1.295E-04 -17.149226 2.275E-04 1.12 + 2 4.995E-04 3.372E-05 -17.149406 -1.806E-04 1.02 + 3 1.727E-04 1.855E-05 -17.149422 -1.546E-05 1.21 + 4 1.617E-04 7.379E-06 -17.149425 -3.545E-06 1.15 + 5 4.386E-05 3.319E-06 -17.149426 -8.554E-07 1.23 + 6 2.250E-05 1.704E-06 -17.149426 -1.997E-07 1.23 + 7 1.035E-05 9.999E-07 -17.149426 -6.276E-08 1.26 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0008 10.0028 10.0000 5.888E-03 2.357E-03 3.128E-07 + 2 H 8.5409 8.8631 10.0000 -3.051E-03 -2.271E-03 4.907E-08 + 3 H 11.4471 8.8725 10.0000 -2.994E-03 2.484E-03 1.948E-08 + **************************************************************** + *** TOTAL STEP NR. 283 GEOMETRY STEP NR. 71 *** + *** GNMAX= 5.888374E-03 [7.66E-03] ETOT= -17.149426 *** + *** GNORM= 2.785517E-03 DETOT= 2.682E-05 *** + *** CNSTR= 0.000000E+00 TCPU= 8.22 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05 + WAVEFUNCTION ENERGY TOLERANCE: 1.3411E-06 + 1 9.192E-04 2.160E-04 -17.148792 6.342E-04 1.23 + 2 8.463E-04 5.308E-05 -17.149332 -5.395E-04 1.07 + 3 3.440E-04 2.863E-05 -17.149378 -4.665E-05 1.18 + 4 3.120E-04 1.180E-05 -17.149389 -1.017E-05 1.06 + 5 7.716E-05 5.821E-06 -17.149391 -2.642E-06 1.20 + 6 4.136E-05 3.245E-06 -17.149392 -6.674E-07 1.04 + 7 1.690E-05 1.841E-06 -17.149392 -2.383E-07 1.26 + 8 1.356E-05 9.988E-07 -17.149392 -7.392E-08 1.05 + 9 4.660E-06 5.436E-07 -17.149392 -1.685E-08 1.05 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 9.9990 10.0021 10.0000 -8.567E-03 2.020E-03 1.164E-07 + 2 H 8.5558 8.8742 10.0000 4.524E-03 3.675E-03 6.284E-09 + 3 H 11.4617 8.8604 10.0000 4.323E-03 -3.270E-03 1.535E-08 + **************************************************************** + *** TOTAL STEP NR. 292 GEOMETRY STEP NR. 72 *** + *** GNMAX= 8.566735E-03 [1.49E-02] ETOT= -17.149392 *** + *** GNORM= 3.955692E-03 DETOT= 3.419E-05 *** + *** CNSTR= 0.000000E+00 TCPU= 10.14 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05 + WAVEFUNCTION ENERGY TOLERANCE: 1.7097E-06 + 1 6.515E-04 1.557E-04 -17.149143 2.492E-04 1.02 + 2 6.119E-04 3.805E-05 -17.149425 -2.821E-04 1.03 + 3 2.473E-04 2.048E-05 -17.149450 -2.448E-05 1.06 + 4 2.236E-04 8.490E-06 -17.149455 -5.338E-06 1.24 + 5 5.398E-05 4.234E-06 -17.149456 -1.393E-06 1.21 + 6 3.218E-05 2.381E-06 -17.149457 -3.567E-07 1.06 + 7 1.301E-05 1.345E-06 -17.149457 -1.291E-07 1.08 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0003 10.0018 10.0000 1.837E-03 2.304E-03 -3.416E-08 + 2 H 8.5448 8.8652 10.0000 -1.106E-03 -7.505E-04 2.484E-08 + 3 H 11.4512 8.8684 10.0000 -9.120E-04 8.679E-04 -1.140E-08 + **************************************************************** + *** TOTAL STEP NR. 299 GEOMETRY STEP NR. 73 *** + *** GNMAX= 2.303833E-03 [1.10E-02] ETOT= -17.149457 *** + *** GNORM= 1.157411E-03 DETOT= -6.452E-05 *** + *** CNSTR= 0.000000E+00 TCPU= 7.70 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05 + WAVEFUNCTION ENERGY TOLERANCE: 3.2258E-06 + 1 1.738E-04 4.510E-05 -17.149436 2.058E-05 1.06 + 2 1.776E-04 1.160E-05 -17.149458 -2.221E-05 1.10 + 3 7.321E-05 6.360E-06 -17.149460 -1.920E-06 1.03 + 4 6.889E-05 2.541E-06 -17.149461 -4.281E-07 1.05 + 5 1.754E-05 1.148E-06 -17.149461 -1.025E-07 1.05 + 6 9.209E-06 5.918E-07 -17.149461 -2.301E-08 1.08 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0014 10.0000 -7.907E-04 2.006E-03 6.089E-07 + 2 H 8.5478 8.8672 10.0000 3.847E-04 4.284E-04 -5.084E-10 + 3 H 11.4536 8.8660 10.0000 3.233E-04 -1.312E-04 8.685E-08 + **************************************************************** + *** TOTAL STEP NR. 305 GEOMETRY STEP NR. 74 *** + *** GNMAX= 2.006235E-03 [2.97E-03] ETOT= -17.149461 *** + *** GNORM= 7.530228E-04 DETOT= -4.106E-06 *** + *** CNSTR= 0.000000E+00 TCPU= 6.37 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05 + WAVEFUNCTION ENERGY TOLERANCE: 2.0530E-07 + 1 8.831E-05 2.722E-05 -17.149454 6.698E-06 1.08 + 2 8.541E-05 7.591E-06 -17.149461 -7.131E-06 1.05 + 3 2.840E-05 4.266E-06 -17.149462 -5.903E-07 1.05 + 4 2.416E-05 1.664E-06 -17.149462 -1.472E-07 1.12 + 5 7.812E-06 6.381E-07 -17.149462 -3.139E-08 1.12 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0001 10.0010 10.0000 5.383E-04 1.750E-03 1.004E-08 + 2 H 8.5466 8.8660 10.0000 -2.111E-04 -3.997E-05 -3.495E-08 + 3 H 11.4527 8.8664 10.0000 -1.814E-04 2.693E-04 5.859E-09 + **************************************************************** + *** TOTAL STEP NR. 310 GEOMETRY STEP NR. 75 *** + *** GNMAX= 1.749763E-03 [1.27E-03] ETOT= -17.149462 *** + *** GNORM= 6.238757E-04 DETOT= -1.201E-06 *** + *** CNSTR= 0.000000E+00 TCPU= 5.43 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05 + WAVEFUNCTION ENERGY TOLERANCE: 1.0000E-07 + 1 7.829E-05 2.380E-05 -17.149457 4.896E-06 1.05 + 2 7.534E-05 6.821E-06 -17.149462 -5.219E-06 1.13 + 3 2.094E-05 3.912E-06 -17.149463 -4.336E-07 1.07 + 4 2.384E-05 1.532E-06 -17.149463 -1.130E-07 1.04 + 5 7.224E-06 5.793E-07 -17.149463 -2.370E-08 1.07 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 10.0006 10.0000 -4.242E-04 1.733E-03 -4.341E-08 + 2 H 8.5473 8.8661 10.0000 1.531E-04 2.408E-04 2.168E-08 + 3 H 11.4533 8.8655 10.0000 1.539E-04 -1.032E-06 -2.245E-08 + **************************************************************** + *** TOTAL STEP NR. 315 GEOMETRY STEP NR. 76 *** + *** GNMAX= 1.733198E-03 [8.75E-04] ETOT= -17.149463 *** + *** GNORM= 6.045209E-04 DETOT= -8.934E-07 *** + *** CNSTR= 0.000000E+00 TCPU= 5.36 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05 + WAVEFUNCTION ENERGY TOLERANCE: 1.0000E-07 + 1 8.021E-05 2.499E-05 -17.149458 5.326E-06 1.14 + 2 7.671E-05 7.225E-06 -17.149463 -5.648E-06 1.05 + 3 2.127E-05 4.146E-06 -17.149464 -4.634E-07 1.06 + 4 2.419E-05 1.624E-06 -17.149464 -1.244E-07 1.05 + 5 8.019E-06 5.998E-07 -17.149464 -2.571E-08 1.06 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0001 10.0002 10.0000 3.827E-04 1.724E-03 1.508E-07 + 2 H 8.5468 8.8652 10.0000 -1.523E-04 -2.329E-06 4.506E-08 + 3 H 11.4527 8.8655 10.0000 -1.389E-04 2.269E-04 -1.911E-08 + **************************************************************** + *** TOTAL STEP NR. 320 GEOMETRY STEP NR. 77 *** + *** GNMAX= 1.724076E-03 [8.61E-04] ETOT= -17.149464 *** + *** GNORM= 5.974852E-04 DETOT= -9.350E-07 *** + *** CNSTR= 0.000000E+00 TCPU= 5.37 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05 + WAVEFUNCTION ENERGY TOLERANCE: 1.0000E-07 + 1 8.710E-05 2.711E-05 -17.149458 6.356E-06 1.04 + 2 8.313E-05 7.847E-06 -17.149464 -6.624E-06 1.04 + 3 2.208E-05 4.515E-06 -17.149465 -5.441E-07 1.12 + 4 2.561E-05 1.758E-06 -17.149465 -1.469E-07 1.04 + 5 8.719E-06 6.488E-07 -17.149465 -3.000E-08 1.20 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 9.9998 10.0000 -4.274E-04 1.685E-03 1.352E-07 + 2 H 8.5474 8.8652 10.0000 1.640E-04 2.430E-04 6.809E-09 + 3 H 11.4533 8.8646 10.0000 1.636E-04 -1.504E-05 2.992E-08 + **************************************************************** + *** TOTAL STEP NR. 325 GEOMETRY STEP NR. 78 *** + *** GNMAX= 1.684601E-03 [8.93E-04] ETOT= -17.149465 *** + *** GNORM= 5.900495E-04 DETOT= -9.894E-07 *** + *** CNSTR= 0.000000E+00 TCPU= 5.45 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05 + WAVEFUNCTION ENERGY TOLERANCE: 1.0000E-07 + 1 9.541E-05 2.965E-05 -17.149457 7.838E-06 1.04 + 2 9.203E-05 8.547E-06 -17.149465 -7.990E-06 1.07 + 3 2.440E-05 4.898E-06 -17.149466 -6.569E-07 1.07 + 4 2.776E-05 1.907E-06 -17.149466 -1.757E-07 1.08 + 5 9.003E-06 7.055E-07 -17.149466 -3.613E-08 1.09 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0001 9.9994 10.0000 5.469E-04 1.670E-03 1.567E-07 + 2 H 8.5466 8.8642 10.0000 -2.234E-04 -6.444E-05 1.777E-08 + 3 H 11.4526 8.8647 10.0000 -2.116E-04 2.782E-04 -3.269E-08 + **************************************************************** + *** TOTAL STEP NR. 330 GEOMETRY STEP NR. 79 *** + *** GNMAX= 1.669856E-03 [1.05E-03] ETOT= -17.149466 *** + *** GNORM= 6.021987E-04 DETOT= -1.021E-06 *** + *** CNSTR= 0.000000E+00 TCPU= 5.35 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05 + WAVEFUNCTION ENERGY TOLERANCE: 1.0000E-07 + 1 1.121E-04 3.399E-05 -17.149455 1.098E-05 1.03 + 2 1.073E-04 9.677E-06 -17.149466 -1.077E-05 1.06 + 3 3.434E-05 5.527E-06 -17.149467 -8.952E-07 1.33 + 4 3.803E-05 2.159E-06 -17.149467 -2.322E-07 1.26 + 5 1.149E-05 8.248E-07 -17.149467 -4.926E-08 1.12 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 9.9989 10.0000 -8.429E-04 1.613E-03 3.889E-07 + 2 H 8.5477 8.8645 10.0000 3.394E-04 3.752E-04 1.616E-08 + 3 H 11.4536 8.8634 10.0000 3.329E-04 -1.544E-04 3.815E-08 + **************************************************************** + *** TOTAL STEP NR. 335 GEOMETRY STEP NR. 80 *** + *** GNMAX= 1.613118E-03 [1.32E-03] ETOT= -17.149467 *** + *** GNORM= 6.414604E-04 DETOT= -9.630E-07 *** + *** CNSTR= 0.000000E+00 TCPU= 5.81 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05 + WAVEFUNCTION ENERGY TOLERANCE: 1.0000E-07 + 1 1.354E-04 4.200E-05 -17.149448 1.883E-05 1.23 + 2 1.411E-04 1.159E-05 -17.149465 -1.736E-05 1.09 + 3 4.903E-05 6.543E-06 -17.149467 -1.470E-06 1.46 + 4 5.116E-05 2.576E-06 -17.149467 -3.584E-07 1.16 + 5 1.305E-05 1.043E-06 -17.149467 -8.076E-08 1.11 + 6 6.814E-06 4.459E-07 -17.149467 -1.637E-08 1.10 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0002 9.9983 10.0000 1.216E-03 2.085E-03 -3.299E-08 + 2 H 8.5459 8.8625 10.0000 -5.972E-04 -3.606E-04 1.567E-08 + 3 H 11.4518 8.8642 10.0000 -5.744E-04 5.619E-04 -6.227E-09 + **************************************************************** + *** TOTAL STEP NR. 341 GEOMETRY STEP NR. 81 *** + *** GNMAX= 2.084691E-03 [1.96E-03] ETOT= -17.149467 *** + *** GNORM= 8.792445E-04 DETOT= -4.587E-07 *** + *** CNSTR= 0.000000E+00 TCPU= 7.16 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05 + WAVEFUNCTION ENERGY TOLERANCE: 1.0000E-07 + 1 2.171E-04 6.666E-05 -17.149415 5.224E-05 1.08 + 2 2.378E-04 1.788E-05 -17.149461 -4.566E-05 1.05 + 3 8.087E-05 9.965E-06 -17.149465 -3.892E-06 1.12 + 4 8.010E-05 3.903E-06 -17.149466 -9.190E-07 1.09 + 5 2.160E-05 1.660E-06 -17.149466 -2.114E-07 1.03 + 6 1.121E-05 7.880E-07 -17.149466 -4.613E-08 1.09 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 9.9998 9.9976 10.0000 -2.352E-03 1.971E-03 -2.281E-07 + 2 H 8.5494 8.8646 10.0000 1.182E-03 1.047E-03 -4.290E-08 + 3 H 11.4551 8.8610 10.0000 1.087E-03 -7.405E-04 -5.097E-08 + **************************************************************** + *** TOTAL STEP NR. 347 GEOMETRY STEP NR. 82 *** + *** GNMAX= 2.351806E-03 [3.44E-03] ETOT= -17.149466 *** + *** GNORM= 1.231068E-03 DETOT= 1.511E-06 *** + *** CNSTR= 0.000000E+00 TCPU= 6.47 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05 + WAVEFUNCTION ENERGY TOLERANCE: 1.0000E-07 + 1 2.114E-04 5.230E-05 -17.149436 2.945E-05 1.03 + 2 2.055E-04 1.325E-05 -17.149467 -3.038E-05 1.02 + 3 7.333E-05 7.213E-06 -17.149469 -2.615E-06 1.04 + 4 6.708E-05 2.890E-06 -17.149470 -5.762E-07 1.06 + 5 1.818E-05 1.330E-06 -17.149470 -1.405E-07 1.10 + 6 1.015E-05 7.029E-07 -17.149470 -3.275E-08 1.08 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0002 9.9972 10.0000 1.143E-03 2.094E-03 -2.376E-07 + 2 H 8.5460 8.8616 10.0000 -5.543E-04 -3.179E-04 -2.906E-08 + 3 H 11.4520 8.8631 10.0000 -5.108E-04 5.261E-04 -1.545E-08 + **************************************************************** + *** TOTAL STEP NR. 353 GEOMETRY STEP NR. 83 *** + *** GNMAX= 2.093898E-03 [3.40E-03] ETOT= -17.149470 *** + *** GNORM= 8.587804E-04 DETOT= -4.290E-06 *** + *** CNSTR= 0.000000E+00 TCPU= 6.34 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05 + WAVEFUNCTION ENERGY TOLERANCE: 2.1448E-07 + 1 1.115E-04 3.524E-05 -17.149458 1.243E-05 1.05 + 2 1.240E-04 9.521E-06 -17.149470 -1.258E-05 1.02 + 3 3.659E-05 5.327E-06 -17.149471 -1.067E-06 1.03 + 4 3.615E-05 2.077E-06 -17.149472 -2.517E-07 1.02 + 5 1.122E-05 8.546E-07 -17.149472 -5.602E-08 1.04 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 9.9968 10.0000 -9.454E-04 1.637E-03 5.689E-08 + 2 H 8.5477 8.8626 10.0000 3.692E-04 4.089E-04 -6.222E-08 + 3 H 11.4536 8.8614 10.0000 3.301E-04 -1.429E-04 -3.670E-09 + **************************************************************** + *** TOTAL STEP NR. 358 GEOMETRY STEP NR. 84 *** + *** GNMAX= 1.636671E-03 [1.76E-03] ETOT= -17.149472 *** + *** GNORM= 6.671100E-04 DETOT= -1.532E-06 *** + *** CNSTR= 0.000000E+00 TCPU= 5.17 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05 + WAVEFUNCTION ENERGY TOLERANCE: 1.0000E-07 + 1 8.742E-05 2.912E-05 -17.149463 8.351E-06 1.01 + 2 9.841E-05 8.024E-06 -17.149472 -8.363E-06 1.03 + 3 3.536E-05 4.521E-06 -17.149472 -7.081E-07 1.10 + 4 3.569E-05 1.806E-06 -17.149473 -1.698E-07 1.03 + 5 8.807E-06 7.222E-07 -17.149473 -3.897E-08 1.05 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0002 9.9964 10.0000 8.409E-04 1.732E-03 1.343E-07 + 2 H 8.5464 8.8612 10.0000 -3.371E-04 -1.484E-04 4.662E-08 + 3 H 11.4525 8.8619 10.0000 -2.927E-04 3.478E-04 3.711E-08 + **************************************************************** + *** TOTAL STEP NR. 363 GEOMETRY STEP NR. 85 *** + *** GNMAX= 1.732111E-03 [1.42E-03] ETOT= -17.149473 *** + *** GNORM= 6.707780E-04 DETOT= -9.295E-07 *** + *** CNSTR= 0.000000E+00 TCPU= 5.24 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05 + WAVEFUNCTION ENERGY TOLERANCE: 1.0000E-07 + 1 1.037E-04 3.157E-05 -17.149463 9.813E-06 1.02 + 2 1.025E-04 8.803E-06 -17.149472 -9.649E-06 1.05 + 3 3.637E-05 5.017E-06 -17.149473 -8.222E-07 1.06 + 4 3.911E-05 1.988E-06 -17.149473 -2.015E-07 1.06 + 5 1.040E-05 7.936E-07 -17.149474 -4.538E-08 1.07 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 9.9960 10.0000 -8.989E-04 1.615E-03 1.882E-07 + 2 H 8.5477 8.8617 10.0000 3.525E-04 3.887E-04 2.182E-08 + 3 H 11.4536 8.8606 10.0000 3.249E-04 -1.456E-04 9.408E-09 + **************************************************************** + *** TOTAL STEP NR. 368 GEOMETRY STEP NR. 86 *** + *** GNMAX= 1.614980E-03 [1.33E-03] ETOT= -17.149474 *** + *** GNORM= 6.513491E-04 DETOT= -9.050E-07 *** + *** CNSTR= 0.000000E+00 TCPU= 5.28 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05 + WAVEFUNCTION ENERGY TOLERANCE: 1.0000E-07 + 1 1.022E-04 3.432E-05 -17.149461 1.210E-05 1.07 + 2 1.160E-04 9.470E-06 -17.149473 -1.159E-05 1.09 + 3 4.226E-05 5.344E-06 -17.149474 -9.821E-07 1.05 + 4 4.350E-05 2.117E-06 -17.149474 -2.381E-07 1.07 + 5 1.124E-05 8.543E-07 -17.149474 -5.399E-08 1.10 + 6 5.921E-06 3.624E-07 -17.149474 -1.079E-08 1.16 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0002 9.9956 10.0000 8.757E-04 2.050E-03 2.479E-07 + 2 H 8.5462 8.8601 10.0000 -4.411E-04 -2.335E-04 4.664E-08 + 3 H 11.4522 8.8612 10.0000 -3.953E-04 4.252E-04 1.487E-08 + **************************************************************** + *** TOTAL STEP NR. 374 GEOMETRY STEP NR. 87 *** + *** GNMAX= 2.050366E-03 [1.64E-03] ETOT= -17.149474 *** + *** GNORM= 7.857758E-04 DETOT= -7.818E-07 *** + *** CNSTR= 0.000000E+00 TCPU= 6.54 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05 + WAVEFUNCTION ENERGY TOLERANCE: 1.0000E-07 + 1 1.504E-04 4.553E-05 -17.149452 2.182E-05 1.04 + 2 1.494E-04 1.256E-05 -17.149473 -2.036E-05 1.05 + 3 4.699E-05 7.090E-06 -17.149475 -1.725E-06 1.06 + 4 4.839E-05 2.762E-06 -17.149475 -4.240E-07 1.13 + 5 1.322E-05 1.111E-06 -17.149475 -9.311E-08 1.05 + 6 7.379E-06 4.793E-07 -17.149475 -1.881E-08 1.07 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 9.9950 10.0000 -1.204E-03 1.927E-03 -7.859E-08 + 2 H 8.5483 8.8612 10.0000 6.161E-04 5.999E-04 -4.288E-09 + 3 H 11.4541 8.8592 10.0000 5.290E-04 -3.029E-04 1.348E-08 + **************************************************************** + *** TOTAL STEP NR. 380 GEOMETRY STEP NR. 88 *** + *** GNMAX= 1.927111E-03 [2.05E-03] ETOT= -17.149475 *** + *** GNORM= 8.349677E-04 DETOT= -8.057E-07 *** + *** CNSTR= 0.000000E+00 TCPU= 6.42 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05 + WAVEFUNCTION ENERGY TOLERANCE: 1.0000E-07 + 1 1.965E-04 5.656E-05 -17.149438 3.708E-05 1.05 + 2 2.059E-04 1.510E-05 -17.149471 -3.310E-05 1.07 + 3 6.807E-05 8.353E-06 -17.149474 -2.803E-06 1.15 + 4 6.441E-05 3.276E-06 -17.149475 -6.619E-07 1.15 + 5 1.766E-05 1.390E-06 -17.149475 -1.510E-07 1.04 + 6 9.516E-06 6.749E-07 -17.149475 -3.263E-08 1.20 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0004 9.9944 10.0000 1.901E-03 2.054E-03 1.882E-07 + 2 H 8.5451 8.8581 10.0000 -9.786E-04 -6.426E-04 3.860E-08 + 3 H 11.4514 8.8608 10.0000 -8.588E-04 8.050E-04 2.340E-08 + **************************************************************** + *** TOTAL STEP NR. 386 GEOMETRY STEP NR. 89 *** + *** GNMAX= 2.053746E-03 [3.14E-03] ETOT= -17.149475 *** + *** GNORM= 1.084599E-03 DETOT= 3.346E-07 *** + *** CNSTR= 0.000000E+00 TCPU= 6.67 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05 + WAVEFUNCTION ENERGY TOLERANCE: 1.0000E-07 + 1 3.406E-04 8.688E-05 -17.149378 9.703E-05 1.05 + 2 3.366E-04 2.240E-05 -17.149460 -8.224E-05 1.12 + 3 1.186E-04 1.234E-05 -17.149467 -7.139E-06 1.08 + 4 1.114E-04 4.947E-06 -17.149469 -1.603E-06 1.06 + 5 2.989E-05 2.237E-06 -17.149469 -3.913E-07 1.05 + 6 1.625E-05 1.159E-06 -17.149469 -9.094E-08 1.10 + 7 6.364E-06 6.717E-07 -17.149469 -2.925E-08 1.14 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 9.9997 9.9936 10.0000 -3.324E-03 1.986E-03 1.576E-07 + 2 H 8.5506 8.8617 10.0000 1.813E-03 1.537E-03 -1.269E-08 + 3 H 11.4562 8.8563 10.0000 1.585E-03 -1.138E-03 7.191E-09 + **************************************************************** + *** TOTAL STEP NR. 393 GEOMETRY STEP NR. 90 *** + *** GNMAX= 3.323639E-03 [5.49E-03] ETOT= -17.149469 *** + *** GNORM= 1.648271E-03 DETOT= 5.538E-06 *** + *** CNSTR= 0.000000E+00 TCPU= 7.62 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05 + WAVEFUNCTION ENERGY TOLERANCE: 2.7692E-07 + 1 2.975E-04 7.170E-05 -17.149413 5.605E-05 1.03 + 2 2.854E-04 1.782E-05 -17.149472 -5.860E-05 1.07 + 3 1.109E-04 9.622E-06 -17.149477 -5.070E-06 1.04 + 4 9.941E-05 3.926E-06 -17.149478 -1.115E-06 1.12 + 5 2.513E-05 1.892E-06 -17.149478 -2.812E-07 1.05 + 6 1.393E-05 1.048E-06 -17.149478 -6.902E-08 1.08 + 7 5.039E-06 5.993E-07 -17.149478 -2.448E-08 1.07 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0003 9.9933 10.0000 1.331E-03 2.120E-03 -7.424E-08 + 2 H 8.5456 8.8574 10.0000 -7.435E-04 -4.628E-04 5.037E-09 + 3 H 11.4517 8.8595 10.0000 -6.621E-04 6.529E-04 1.541E-09 + **************************************************************** + *** TOTAL STEP NR. 400 GEOMETRY STEP NR. 91 *** + *** GNMAX= 2.120129E-03 [5.09E-03] ETOT= -17.149478 *** + *** GNORM= 9.368296E-04 DETOT= -9.109E-06 *** + *** CNSTR= 0.000000E+00 TCPU= 7.48 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05 + WAVEFUNCTION ENERGY TOLERANCE: 4.5547E-07 + 1 1.339E-04 3.952E-05 -17.149462 1.621E-05 1.03 + 2 1.485E-04 1.040E-05 -17.149479 -1.649E-05 1.11 + 3 5.740E-05 5.748E-06 -17.149480 -1.404E-06 1.05 + 4 5.644E-05 2.266E-06 -17.149480 -3.236E-07 1.06 + 5 1.459E-05 9.937E-07 -17.149480 -7.573E-08 1.11 + 6 7.961E-06 4.904E-07 -17.149480 -1.689E-08 1.08 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 9.9929 10.0000 -8.501E-04 1.902E-03 1.339E-08 + 2 H 8.5478 8.8588 10.0000 4.136E-04 4.502E-04 -1.443E-08 + 3 H 11.4538 8.8574 10.0000 3.709E-04 -1.704E-04 -3.880E-08 + **************************************************************** + *** TOTAL STEP NR. 406 GEOMETRY STEP NR. 92 *** + *** GNMAX= 1.901750E-03 [2.29E-03] ETOT= -17.149480 *** + *** GNORM= 7.363325E-04 DETOT= -2.096E-06 *** + *** CNSTR= 0.000000E+00 TCPU= 6.45 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05 + WAVEFUNCTION ENERGY TOLERANCE: 1.0481E-07 + 1 1.011E-04 3.127E-05 -17.149471 9.513E-06 1.04 + 2 1.029E-04 8.601E-06 -17.149481 -9.617E-06 1.16 + 3 3.275E-05 4.812E-06 -17.149481 -8.020E-07 1.05 + 4 3.259E-05 1.873E-06 -17.149482 -1.957E-07 1.11 + 5 8.784E-06 7.437E-07 -17.149482 -4.262E-08 1.11 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0002 9.9925 10.0000 7.904E-04 1.584E-03 2.084E-07 + 2 H 8.5464 8.8573 10.0000 -3.205E-04 -1.297E-04 3.978E-09 + 3 H 11.4525 8.8580 10.0000 -2.880E-04 3.502E-04 -2.947E-09 + **************************************************************** + *** TOTAL STEP NR. 411 GEOMETRY STEP NR. 93 *** + *** GNMAX= 1.584388E-03 [1.53E-03] ETOT= -17.149482 *** + *** GNORM= 6.200503E-04 DETOT= -1.145E-06 *** + *** CNSTR= 0.000000E+00 TCPU= 5.48 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05 + WAVEFUNCTION ENERGY TOLERANCE: 1.0000E-07 + 1 9.360E-05 2.868E-05 -17.149473 8.100E-06 1.05 + 2 9.365E-05 7.952E-06 -17.149482 -8.032E-06 1.05 + 3 3.208E-05 4.506E-06 -17.149482 -6.802E-07 1.09 + 4 3.301E-05 1.786E-06 -17.149482 -1.649E-07 1.21 + 5 8.069E-06 7.139E-07 -17.149482 -3.717E-08 1.07 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 9.9921 10.0000 -8.245E-04 1.570E-03 -8.071E-08 + 2 H 8.5476 8.8578 10.0000 3.093E-04 3.573E-04 -1.762E-08 + 3 H 11.4536 8.8567 10.0000 3.121E-04 -1.324E-04 -5.346E-08 + **************************************************************** + *** TOTAL STEP NR. 416 GEOMETRY STEP NR. 94 *** + *** GNMAX= 1.570166E-03 [1.31E-03] ETOT= -17.149482 *** + *** GNORM= 6.221433E-04 DETOT= -8.143E-07 *** + *** CNSTR= 0.000000E+00 TCPU= 5.47 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05 + WAVEFUNCTION ENERGY TOLERANCE: 1.0000E-07 + 1 1.025E-04 3.172E-05 -17.149472 1.018E-05 1.04 + 2 1.057E-04 8.784E-06 -17.149482 -9.843E-06 1.09 + 3 3.765E-05 4.968E-06 -17.149483 -8.334E-07 1.04 + 4 3.933E-05 1.965E-06 -17.149483 -2.023E-07 1.04 + 5 1.002E-05 7.906E-07 -17.149483 -4.577E-08 1.14 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0002 9.9917 10.0000 9.752E-04 1.547E-03 -1.255E-07 + 2 H 8.5464 8.8563 10.0000 -3.869E-04 -1.958E-04 4.747E-08 + 3 H 11.4523 8.8573 10.0000 -3.699E-04 4.008E-04 1.720E-08 + **************************************************************** + *** TOTAL STEP NR. 421 GEOMETRY STEP NR. 95 *** + *** GNMAX= 1.546574E-03 [1.47E-03] ETOT= -17.149483 *** + *** GNORM= 6.522136E-04 DETOT= -7.482E-07 *** + *** CNSTR= 0.000000E+00 TCPU= 5.36 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05 + WAVEFUNCTION ENERGY TOLERANCE: 1.0000E-07 + 1 1.194E-04 3.768E-05 -17.149468 1.538E-05 1.08 + 2 1.328E-04 1.026E-05 -17.149482 -1.428E-05 1.14 + 3 4.932E-05 5.781E-06 -17.149483 -1.222E-06 1.06 + 4 5.090E-05 2.300E-06 -17.149484 -2.884E-07 1.10 + 5 1.256E-05 9.518E-07 -17.149484 -6.743E-08 1.21 + 6 6.897E-06 4.200E-07 -17.149484 -1.395E-08 1.08 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 9.9913 10.0000 -1.107E-03 1.897E-03 5.027E-08 + 2 H 8.5481 8.8572 10.0000 5.234E-04 5.189E-04 -2.043E-08 + 3 H 11.4540 8.8554 10.0000 5.227E-04 -3.051E-04 -4.237E-09 + **************************************************************** + *** TOTAL STEP NR. 427 GEOMETRY STEP NR. 96 *** + *** GNMAX= 1.896512E-03 [1.81E-03] ETOT= -17.149484 *** + *** GNORM= 7.981100E-04 DETOT= -4.905E-07 *** + *** CNSTR= 0.000000E+00 TCPU= 6.67 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05 + WAVEFUNCTION ENERGY TOLERANCE: 1.0000E-07 + 1 1.680E-04 5.201E-05 -17.149453 3.080E-05 1.06 + 2 1.859E-04 1.396E-05 -17.149481 -2.772E-05 1.05 + 3 6.426E-05 7.771E-06 -17.149483 -2.347E-06 1.06 + 4 6.396E-05 3.044E-06 -17.149483 -5.557E-07 1.07 + 5 1.640E-05 1.287E-06 -17.149484 -1.271E-07 1.08 + 6 9.417E-06 6.061E-07 -17.149484 -2.744E-08 1.13 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0003 9.9907 10.0000 1.673E-03 1.850E-03 7.211E-08 + 2 H 8.5455 8.8546 10.0000 -7.934E-04 -5.132E-04 9.033E-09 + 3 H 11.4514 8.8570 10.0000 -8.174E-04 7.561E-04 -2.630E-08 + **************************************************************** + *** TOTAL STEP NR. 433 GEOMETRY STEP NR. 97 *** + *** GNMAX= 1.850281E-03 [2.60E-03] ETOT= -17.149484 *** + *** GNORM= 9.634930E-04 DETOT= 2.081E-08 *** + *** CNSTR= 0.000000E+00 TCPU= 6.45 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05 + WAVEFUNCTION ENERGY TOLERANCE: 1.0000E-07 + 1 2.895E-04 7.472E-05 -17.149413 7.081E-05 1.08 + 2 2.914E-04 1.928E-05 -17.149473 -6.058E-05 1.11 + 3 1.045E-04 1.057E-05 -17.149479 -5.185E-06 1.04 + 4 9.816E-05 4.204E-06 -17.149480 -1.172E-06 1.07 + 5 2.624E-05 1.906E-06 -17.149480 -2.819E-07 1.06 + 6 1.411E-05 9.842E-07 -17.149480 -6.603E-08 1.09 + 7 5.664E-06 5.733E-07 -17.149480 -2.091E-08 1.15 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 9.9997 9.9900 10.0000 -2.800E-03 2.024E-03 2.735E-07 + 2 H 8.5499 8.8574 10.0000 1.422E-03 1.235E-03 3.133E-08 + 3 H 11.4559 8.8528 10.0000 1.439E-03 -1.018E-03 2.120E-08 + **************************************************************** + *** TOTAL STEP NR. 440 GEOMETRY STEP NR. 98 *** + *** GNMAX= 2.800313E-03 [4.47E-03] ETOT= -17.149480 *** + *** GNORM= 1.437383E-03 DETOT= 3.501E-06 *** + *** CNSTR= 0.000000E+00 TCPU= 7.61 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05 + WAVEFUNCTION ENERGY TOLERANCE: 1.7504E-07 + 1 2.474E-04 5.989E-05 -17.149442 3.829E-05 1.10 + 2 2.387E-04 1.496E-05 -17.149482 -4.057E-05 1.06 + 3 9.371E-05 8.106E-06 -17.149486 -3.491E-06 1.07 + 4 8.613E-05 3.296E-06 -17.149487 -7.656E-07 1.13 + 5 2.115E-05 1.578E-06 -17.149487 -1.942E-07 1.10 + 6 1.183E-05 8.574E-07 -17.149487 -4.743E-08 1.11 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0002 9.9897 10.0000 1.189E-03 1.851E-03 7.754E-08 + 2 H 8.5460 8.8541 10.0000 -5.467E-04 -3.191E-04 -3.183E-08 + 3 H 11.4519 8.8556 10.0000 -5.471E-04 5.510E-04 5.474E-08 + **************************************************************** + *** TOTAL STEP NR. 446 GEOMETRY STEP NR. 99 *** + *** GNMAX= 1.850786E-03 [3.93E-03] ETOT= -17.149487 *** + *** GNORM= 8.058056E-04 DETOT= -6.772E-06 *** + *** CNSTR= 0.000000E+00 TCPU= 6.59 *** + **************************************************************** + WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05 + WAVEFUNCTION ENERGY TOLERANCE: 3.3860E-07 + 1 1.133E-04 3.220E-05 -17.149476 1.044E-05 1.08 + 2 1.175E-04 8.569E-06 -17.149487 -1.073E-05 1.12 + 3 4.272E-05 4.750E-06 -17.149488 -9.044E-07 1.07 + 4 3.340E-05 1.857E-06 -17.149488 -2.083E-07 1.11 + 5 1.063E-05 7.752E-07 -17.149488 -4.702E-08 1.08 + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + + TOTAL INTEGRATED ELECTRONIC DENSITY + IN G-SPACE = 8.0000000000 + IN R-SPACE = 8.0000000000 + + (K+E1+L+N+X) TOTAL ENERGY = -17.14948835 A.U. + (K+E1+L+N+X) ENERGY SUM(1) = -17.14948835 A.U. + (K) KINETIC ENERGY = 12.82348003 A.U. + (E1=A-S+R) ELECTROSTATIC ENERGY = -11.42443818 A.U. + (S) ESELF = 12.63317221 A.U. + (R) ESR = 0.81534707 A.U. + (L) LOCAL PSEUDOPOTENTIAL ENERGY = -16.08891278 A.U. + (N) N-L PSEUDOPOTENTIAL ENERGY = 1.73051269 A.U. + (X) EXCHANGE-CORRELATION ENERGY = -4.19013010 A.U. + GRADIENT CORRECTION ENERGY = -0.24914074 A.U. + + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 9.9893 10.0000 -8.727E-04 1.513E-03 5.639E-07 + 2 H 8.5476 8.8550 10.0000 3.159E-04 3.623E-04 1.052E-08 + 3 H 11.4536 8.8539 10.0000 3.152E-04 -1.352E-04 2.786E-11 + **************************************************************** + *** TOTAL STEP NR. 451 GEOMETRY STEP NR. 100 *** + *** GNMAX= 1.512765E-03 [1.66E-03] ETOT= -17.149488 *** + *** GNORM= 6.145179E-04 DETOT= -1.449E-06 *** + *** CNSTR= 0.000000E+00 TCPU= 5.46 *** + **************************************************************** + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + !! RGMOPT| THE MAX. NUMBER OF GEOSTEPS IS REACHED ( 100) !! + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ================================================================ + = END OF GEOMETRY OPTIMIZATION = + ================================================================ + + + + RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 + DENSITY WRITTEN TO FILE DENSITY + DENSITY WRITTEN TO FILE ELPOT + + CALCULATE ELF FUNCTION + DENSITY WRITTEN TO FILE ELF + ELF: MINIMUM OF ELF = 0.00000000 + ELF: MAXIMUM OF ELF = 0.99452293 + + **************************************************************** + * * + * FINAL RESULTS * + * * + **************************************************************** + + ATOM COORDINATES GRADIENTS (-FORCES) + 1 O 10.0000 9.9893 10.0000 -8.727E-04 1.513E-03 5.639E-07 + 2 H 8.5476 8.8550 10.0000 3.159E-04 3.623E-04 1.052E-08 + 3 H 11.4536 8.8539 10.0000 3.152E-04 -1.352E-04 2.786E-11 + + **************************************************************** + + + ELECTRONIC GRADIENT: + MAX. COMPONENT = 1.06255E-05 NORM = 7.75180E-07 + NUCLEAR GRADIENT: + MAX. COMPONENT = 1.51277E-03 NORM = 6.14518E-04 + + + TOTAL INTEGRATED ELECTRONIC DENSITY + IN G-SPACE = 8.0000000000 + IN R-SPACE = 8.0000000000 + + (K+E1+L+N+X) TOTAL ENERGY = -17.14948835 A.U. + (K+E1+L+N+X) ENERGY SUM(1) = -17.14949016 A.U. + (K) KINETIC ENERGY = 12.82347822 A.U. + (E1=A-S+R) ELECTROSTATIC ENERGY = -11.42443818 A.U. + (S) ESELF = 12.63317221 A.U. + (R) ESR = 0.81534707 A.U. + (L) LOCAL PSEUDOPOTENTIAL ENERGY = -16.08891278 A.U. + (N) N-L PSEUDOPOTENTIAL ENERGY = 1.73051269 A.U. + (X) EXCHANGE-CORRELATION ENERGY = -4.19013010 A.U. + GRADIENT CORRECTION ENERGY = -0.24914074 A.U. + + <<<<< ASSUMED BONDS >>>>> + 2 <--> 1 3 <--> 1 + TOTAL NUMBER OF MOLECULAR STRUCTURES: 1 + BONDS + ATOM 1 ATOM 2 TYPE 1 TYPE 2 DISTANCE (BOHR, ANGSTROM) + 2 1 H O 1.84283 0.97518 + 3 1 H O 1.84444 0.97604 + ANGLES + ATOM NUMBERS ATOM TYPES BOND ANGLES(DEGREES) + 2 1 3 H O H 104.0174 + **************************************************************** + + + + **************************************************************** + * * + * TIMING * + * * + **************************************************************** + SUBROUTINE CALLS SELF TIME TOTAL TIME + AVERAGE MAXIMUM AVERAGE MAXIMUM + cpmd 1 0.02 0.02 520.18 520.18 + gmopts 1 0.00 0.00 518.93 518.93 + RGMOPT 1 0.03 0.03 518.93 518.93 + updwf 451 0.09 0.09 511.49 511.49 + forcedr 451 0.00 0.00 504.17 504.17 + forces 451 0.16 0.16 504.16 504.16 + forces_a 451 0.01 0.01 427.49 427.49 + rscpot 451 0.00 0.00 426.94 426.94 + vofrho 452 0.01 0.01 385.09 385.09 + VOFRHOB 452 5.29 5.29 347.11 347.11 + INVFFTN 3635 192.04 192.04 192.04 192.04 + FWFFTN 3170 158.73 158.73 158.73 158.73 + GCENER 452 74.06 74.06 155.68 155.68 + GRADEN 452 15.79 15.79 101.84 101.84 + vpsi 454 8.30 8.30 73.56 73.56 + rhoofr 453 8.21 8.21 44.66 44.66 + VOFRHOA 452 1.87 1.87 37.97 37.97 + xcener_new 452 2.51 2.51 29.33 29.33 + lypuu 452 26.82 26.82 26.82 26.82 + odiis 451 5.86 5.86 6.08 6.08 + ppener 452 4.19 4.19 4.19 4.19 + initrun 1 0.00 0.00 4.10 4.10 + rinitwf 1 0.00 0.00 4.10 4.10 + ATOMWF 1 0.00 0.00 4.10 4.10 + forces_b 451 0.41 0.41 3.53 3.53 + EICALC 453 3.40 3.40 3.40 3.40 + potfor 110 2.66 2.66 2.66 2.66 + RHOPRI 1 1.27 1.27 2.43 2.43 + ortho 550 0.00 0.00 1.44 1.44 + rgs 550 1.04 1.04 1.43 1.43 + ovlap 451 0.98 0.98 1.42 1.42 + fnonloc 454 0.62 0.62 1.03 1.03 + ATRHO 1 0.79 0.79 0.89 0.89 + ROTATE 451 0.68 0.68 0.68 0.68 + dist_ksmat 1 0.01 0.01 0.63 0.63 + rnlsm 456 0.00 0.00 0.55 0.55 + RINFORCE 1 0.00 0.00 0.54 0.54 + **************************************************************** + + CPU TIME : 0 HOURS 8 MINUTES 40.16 SECONDS + ELAPSED TIME : 0 HOURS 8 MINUTES 40.18 SECONDS + *** CPMD| SIZE OF THE PROGRAM IS NOT AVAILABLE *** + + PROGRAM CPMD ENDED AT: 2016-07-20 17:56:09.602 diff --git a/test/unittests/cpmd_4.1/geo_opt/sd/run.sh b/test/unittests/cpmd_4.1/geo_opt/sd/run.sh new file mode 100755 index 0000000000000000000000000000000000000000..74ce0ca5a55a21a25741d586bcf4cb42c8f14590 --- /dev/null +++ b/test/unittests/cpmd_4.1/geo_opt/sd/run.sh @@ -0,0 +1,3 @@ +export CPMD_PP_LIBRARY_PATH=../../ +export OMP_NUM_THREADS=1 +cpmd41 input.inp > output.out diff --git a/test/unittests/cpmd_4.1/run_tests.py b/test/unittests/cpmd_4.1/run_tests.py index 8a8ed73bfe74c4572dc3772bde55d3ed48655b8f..0c1d1fe76f7a06f3c0db582ba3ad11677f6bc745 100644 --- a/test/unittests/cpmd_4.1/run_tests.py +++ b/test/unittests/cpmd_4.1/run_tests.py @@ -31,7 +31,7 @@ def get_results(folder, metainfo_to_keep=None): """ dirname = os.path.dirname(__file__) filename = os.path.join(dirname, folder, "output.out") - parser = CPMDParser(filename, None, debug=True, log_level=logging.CRITICAL) + parser = CPMDParser(filename, None, debug=True, log_level=logging.WARNING) results = parser.parse() return results @@ -275,6 +275,108 @@ class TestSinglePoint(unittest.TestCase): # self.assertTrue(np.array_equal(result, expected_result)) +#=============================================================================== +class TestGeoOpt(unittest.TestCase): + + @classmethod + def setUpClass(cls): + cls.results = get_results("geo_opt/bfgs", "section_run") + + def test_sampling_method(self): + result = self.results["sampling_method"] + self.assertEqual(result, "geometry_optimization") + + def test_geometry_optimization_method(self): + result = self.results["geometry_optimization_method"] + self.assertEqual(result, "bfgs") + + def test_number_of_frames_in_sequence(self): + result = self.results["number_of_frames_in_sequence"] + self.assertEqual(result, 5) + + def test_geometry_optimization_threshold_force(self): + result = self.results["geometry_optimization_threshold_force"] + expected_result = convert_unit(1.000000E-04, "bohr^-1*hartree") + self.assertEqual(result, expected_result) + + def test_x_cpmd_initialized_forces(self): + self.results["x_cpmd_initialized_forces"] + + def test_x_cpmd_initialized_positions(self): + self.results["x_cpmd_initialized_positions"] + + def test_atom_forces(self): + result = self.results["atom_forces"] + expected_start = convert_unit( + -np.array([ + [-1.780E-02, 8.421E-17, 7.760E-17], + [1.780E-02, 1.778E-16, 1.682E-16], + ]), + "hartree/bohr" + ) + self.assertTrue(np.array_equal(result[0, :, :], expected_start)) + expected_end = convert_unit( + -np.array([ + [9.967E-05, 9.505E-17, 6.575E-17], + [-9.967E-05, 1.824E-16, 1.335E-16], + ]), + "hartree/bohr" + ) + self.assertEqual(len(result), 5) + self.assertTrue(np.array_equal(result[-1, :, :], expected_end)) + + def test_atom_positions(self): + result = self.results["atom_positions"] + self.assertEqual(len(result), 5) + expected_start = convert_unit( + np.array([ + [8.2600, 7.5589, 7.5589], + [6.8578, 7.5589, 7.5589], + ]), + "bohr" + ) + self.assertTrue(np.array_equal(result[0], expected_start)) + expected_end = convert_unit( + np.array([ + [8.2854, 7.5589, 7.5589], + [6.8324, 7.5589, 7.5589], + ]), + "bohr" + ) + self.assertTrue(np.array_equal(result[-1], expected_end)) + + def test_energy_total(self): + result = self.results["energy_total"] + expected_start = convert_unit(-1.132460, "hartree") + self.assertTrue(np.array_equal(result[0], expected_start)) + expected_end = convert_unit(-1.132896, "hartree") + self.assertTrue(np.array_equal(result[-1], expected_end)) + + def test_frame_sequence_to_sampling_ref(self): + result = self.results["frame_sequence_to_sampling_ref"] + self.assertEqual(result, 0) + + def test_frame_sequence_local_frames_ref(self): + result = self.results["frame_sequence_local_frames_ref"] + expected_result = np.array([0, 1, 2, 3, 4]) + self.assertTrue(np.array_equal(result, expected_result)) + + def test_frame_sequence_potential_energy(self): + result = self.results["frame_sequence_potential_energy"] + self.assertEqual(len(result), 5) + expected_result = convert_unit( + np.array([ + -1.132460, + -1.132885, + -1.132896, + -1.132896, + -1.132896, + ]), + "hartree" + ) + self.assertTrue(np.array_equal(result, expected_result)) + + # #=============================================================================== # class TestErrors(unittest.TestCase): # """Test misc. error stuations which may occur during the parsing. @@ -504,93 +606,7 @@ class TestSinglePoint(unittest.TestCase): # self.assertEqual(result, "120") -# #=============================================================================== -# class TestGeoOpt(unittest.TestCase): - # @classmethod - # def setUpClass(cls): - # cls.results = get_results("geo_opt/cg", "section_run") - - # def test_geometry_optimization_converged(self): - # result = self.results["geometry_optimization_converged"] - # self.assertTrue(result) - - # def test_number_of_frames_in_sequence(self): - # result = self.results["number_of_frames_in_sequence"] - # self.assertEqual(result, 7) - - # def test_frame_sequence_to_sampling_ref(self): - # result = self.results["frame_sequence_to_sampling_ref"] - # self.assertEqual(result, 0) - - # def test_frame_sequence_local_frames_ref(self): - # result = self.results["frame_sequence_local_frames_ref"] - # expected_result = np.array([0, 1, 2, 3, 4, 5, 6]) - # self.assertTrue(np.array_equal(result, expected_result)) - - # def test_sampling_method(self): - # result = self.results["sampling_method"] - # self.assertEqual(result, "geometry_optimization") - - # def test_geometry_optimization_method(self): - # result = self.results["geometry_optimization_method"] - # self.assertEqual(result, "conjugate_gradient") - - # def test_geometry_optimization_geometry_change(self): - # result = self.results["geometry_optimization_geometry_change"] - # expected_result = convert_unit( - # 0.0010000000, - # "bohr" - # ) - # self.assertEqual(result, expected_result) - - # def test_geometry_optimization_threshold_force(self): - # result = self.results["geometry_optimization_threshold_force"] - # expected_result = convert_unit( - # 0.0010000000, - # "bohr^-1*hartree" - # ) - # self.assertEqual(result, expected_result) - - # def test_frame_sequence_potential_energy(self): - # result = self.results["frame_sequence_potential_energy"] - # expected_result = convert_unit( - # np.array([ - # -17.1534159246, - # -17.1941015290, - # -17.2092321965, - # -17.2097667733, - # -17.2097743028, - # -17.2097743229, - # -17.20977820662248, - # ]), - # "hartree" - # ) - # self.assertTrue(np.array_equal(result, expected_result)) - - # def test_atom_positions(self): - # result = self.results["atom_positions"] - # expected_start = convert_unit( - # np.array([ - # [12.2353220000, 1.3766420000, 10.8698800000], - # [12.4175775999, 2.2362362573, 11.2616216864], - # [11.9271436933, 1.5723516602, 10.0115134757], - # ]), - # "angstrom" - # ) - - # expected_end = convert_unit( - # np.array([ - # [12.2353220000, 1.3766420000, 10.8698800000], - # [12.4958164689, 2.2307248873, 11.3354322515], - # [11.9975558616, 1.5748085240, 10.0062792262], - # ]), - # "angstrom" - # ) - # result_start = result[0,:,:] - # result_end = result[-1,:,:] - # self.assertTrue(np.array_equal(result_start, expected_start)) - # self.assertTrue(np.array_equal(result_end, expected_end)) # # =============================================================================== @@ -1030,6 +1046,7 @@ class TestSinglePoint(unittest.TestCase): if __name__ == '__main__': suites = [] suites.append(unittest.TestLoader().loadTestsFromTestCase(TestSinglePoint)) + suites.append(unittest.TestLoader().loadTestsFromTestCase(TestGeoOpt)) suites.append(unittest.TestLoader().loadTestsFromTestCase(TestInputParser)) alltests = unittest.TestSuite(suites) unittest.TextTestRunner(verbosity=0).run(alltests)