diff --git a/docs/lab_excited.rst b/docs/lab_excited.rst index 4d7fca5e63..3534bcdeb8 100644 --- a/docs/lab_excited.rst +++ b/docs/lab_excited.rst @@ -238,8 +238,8 @@ following lines to get the exact location of VBM and CBM using .. code-block:: python p = band.load_analyzer_image() - print("VBM:\n{0}".format(p.bands.vbm)) - print("CBM:\n{0}".format(p.bands.cbm)) + print("VBM:\n{0}".format(p.results_out.bands.vbm)) + print("CBM:\n{0}".format(p.results_out.bands.cbm)) Output must be the following: @@ -303,8 +303,8 @@ lines to get the exact location of VBM and CBM using .. code-block:: python p = band.load_analyzer_image() - print("VBM:\n{0}".format(p.bands.vbm)) - print("CBM:\n{0}".format(p.bands.cbm)) + print("VBM:\n{0}".format(p.results_out.bands.vbm)) + print("CBM:\n{0}".format(p.results_out.bands.cbm)) Output must be the following: @@ -384,14 +384,14 @@ eigenvalues using their index numbers: .. code-block:: python - >>> print p.bands.up[51] ## CBM, $\Delta$ ## + >>> print p.results_out.bands.up[51] ## CBM, $\Delta$ ## eigs = [-3.2076 4.9221 7.5433 7.5433 17.1545 19.7598 28.3242 28.3242] index = 51 kpoint_2pi_alat = [0. 0.1095605 0. ] kpoint_rel = [0.3695652 0. 0.3695652] occs = [1. 1. 1. 1. 0. 0. 0. 0.] pol = up - >>> print p.bands.up[46] ## $\Delta'$ ## + >>> print p.results_out.bands.up[46] ## $\Delta'$ ## eigs = [-4.0953 6.1376 7.9247 7.9247 17.1972 20.6393 27.3653 27.3653] index = 46 kpoint_2pi_alat = [0. 0.0988193 0. ] @@ -458,11 +458,11 @@ Alternatively, we can also read the band and twist indexes using PwscfAnalyzer a p = nscf.load_analyzer_image() print('band information') - print(p.bands.up) - print('twist 0 k-point:',p.bands.up[0].kpoint_rel) - print('twist 4 k-point:',p.bands.up[4].kpoint_rel) - print('twist 0 band 3 eigenvalue:',p.bands.up[0].eigs[3]) - print('twist 4 band 4 eigenvalue:',p.bands.up[4].eigs[4]) + print(p.results_out.bands.up) + print('twist 0 k-point:',p.results_out.bands.up[0].kpoint_rel) + print('twist 4 k-point:',p.results_out.bands.up[4].kpoint_rel) + print('twist 0 band 3 eigenvalue:',p.results_out.bands.up[0].eigs[3]) + print('twist 4 band 4 eigenvalue:',p.results_out.bands.up[4].eigs[4]) Giving output: diff --git a/labs/lab5_excited_states/band.py b/labs/lab5_excited_states/band.py index 243077c36b..548a8af189 100755 --- a/labs/lab5_excited_states/band.py +++ b/labs/lab5_excited_states/band.py @@ -72,10 +72,10 @@ p = band.load_analyzer_image() p.plot_bandstructure() -print("VBM:\n{0}".format(p.bands.vbm)) -print("CBM:\n{0}".format(p.bands.cbm)) +print("VBM:\n{0}".format(p.results_out.bands.vbm)) +print("CBM:\n{0}".format(p.results_out.bands.cbm)) #print("CBM, Delta") -#print(p.bands.up[51]) +#print(p.results_out.bands.up[51]) #print("Delta prime") -#print(p.bands.up[46]) +#print(p.results_out.bands.up[46]) diff --git a/labs/lab5_excited_states/optical.py b/labs/lab5_excited_states/optical.py index b687056230..7baa100c09 100755 --- a/labs/lab5_excited_states/optical.py +++ b/labs/lab5_excited_states/optical.py @@ -77,11 +77,11 @@ try: p = nscf.load_analyzer_image() print('band information') - print(p.bands.up) - print('twist 0 k-point:',p.bands.up[0].kpoint_rel) - print('twist 4 k-point:',p.bands.up[4].kpoint_rel) - print('twist 0 band 3 eigenvalue:',p.bands.up[0].eigs[3]) - print('twist 4 band 4 eigenvalue:',p.bands.up[4].eigs[4]) + print(p.results_out.bands.up) + print('twist 0 k-point:',p.results_out.bands.up[0].kpoint_rel) + print('twist 4 k-point:',p.results_out.bands.up[4].kpoint_rel) + print('twist 0 band 3 eigenvalue:',p.results_out.bands.up[0].eigs[3]) + print('twist 4 band 4 eigenvalue:',p.results_out.bands.up[4].eigs[4]) except: print('band information not found') diff --git a/nexus/nexus/examples/qmcpack/rsqmc_misc/excited/band.py b/nexus/nexus/examples/qmcpack/rsqmc_misc/excited/band.py index e2bea7cb3a..84061ae07f 100755 --- a/nexus/nexus/examples/qmcpack/rsqmc_misc/excited/band.py +++ b/nexus/nexus/examples/qmcpack/rsqmc_misc/excited/band.py @@ -1,10 +1,7 @@ #! /usr/bin/env python3 -from nexus import settings,job,run_project -from nexus import generate_physical_system -from nexus import generate_pwscf - -from nexus.structure import get_primitive_cell, get_kpath +from nexus import generate_physical_system, generate_pwscf, job, run_project, settings +from nexus.structure import get_kpath, get_primitive_cell settings( pseudo_dir = '../../pseudopotentials', @@ -83,11 +80,11 @@ run_project() -if band.finished: +performed_runs = not settings.generate_only and not settings.status_only +if performed_runs and band.finished: from nexus.pwscf_analyzer import PwscfAnalyzer p = PwscfAnalyzer(band) p.analyze() - p.plot_bandstructure() - print(f"VBM: {p.bands.vbm}") - print(f"CBM: {p.bands.cbm}") + print(f"VBM: {p.Evbm()}") + print(f"CBM: {p.Ecbm()}") #end if diff --git a/nexus/nexus/examples/quantum_espresso/relax_Ge_T_vs_kpoints/relax_vs_kpoints_example.py b/nexus/nexus/examples/quantum_espresso/relax_Ge_T_vs_kpoints/relax_vs_kpoints_example.py index 74ae861f7b..3a119bd948 100755 --- a/nexus/nexus/examples/quantum_espresso/relax_Ge_T_vs_kpoints/relax_vs_kpoints_example.py +++ b/nexus/nexus/examples/quantum_espresso/relax_Ge_T_vs_kpoints/relax_vs_kpoints_example.py @@ -1,10 +1,6 @@ #! /usr/bin/env python3 -from nexus import settings -from nexus import generate_physical_system -from nexus import generate_pwscf,job -from nexus import run_project - +from nexus import generate_physical_system, generate_pwscf, job, run_project, settings # set global parameters of nexus settings( @@ -39,7 +35,7 @@ relax = generate_pwscf( # make each relax simulation identifier = 'relax', # file prefix # run directory - path = 'relax/kgrid_{0}{1}{2}'.format(*kgrid), + path = f'relax/kgrid_{kgrid[0]}{kgrid[1]}{kgrid[2]}', job = job(cores=16), # will run with mpirun -np 16 input_type = 'relax', # this is a relax calculation input_dft = 'pbe', # PBE functional @@ -74,16 +70,17 @@ kgrid = supercell_kgrids[ik] relax = relaxations[ik] pa = relax.load_analyzer_image() - start_force = pa.tot_forces[0] - max_force = pa.tot_forces.max() - ncycles = len(pa.tot_forces) - print(f' {kgrid:10} {start_force:10} {max_force:10} {ncycles:8}') + forces = pa.forces('Ry/B') + total_force = (forces**2).sum(axis=(1,2))**0.5 + start_force = total_force[0] + max_force = total_force.max() + ncycles = len(total_force) + kgrid_text = str(kgrid) + print(f' {kgrid_text:10} {start_force:10} {max_force:10} {ncycles:8}') #end for print() print() print('The final structure is:') print() - print(list(pa.structures.values())[-1].positions) + print(pa.relaxed_structure('B').pos) #end if - - diff --git a/nexus/nexus/pwscf.py b/nexus/nexus/pwscf.py index ec816b40e4..7d50bf0fe4 100644 --- a/nexus/nexus/pwscf.py +++ b/nexus/nexus/pwscf.py @@ -215,7 +215,7 @@ def get_result(self,result_name,sim): result.location = os.path.join(self.locdir,outdir,prefix+'.wfc1') elif result_name=='structure': pa = self.load_analyzer_image() - structs = pa.structures + structs = pa.results_out.relax_structures struct = structs[len(structs)-1] pos = struct.positions atoms = struct.atoms @@ -434,7 +434,7 @@ def fill_products(self): analyzer = self.load_analyzer_image() input = analyzer.input if 'energy' in self.produces: - self.products.energy = analyzer.E + self.products.energy = analyzer.results_out.E if 'charge_density' in self.produces: outdir = input.control.outdir path = os.path.join(self.locdir,outdir) @@ -445,7 +445,7 @@ def fill_products(self): self.products.orbitals = path if 'structure' in self.produces: pa = analyzer - structs = pa.structures + structs = pa.results_out.relax_structures struct = deepcopy(structs[len(structs)-1]) pos = struct.positions atoms = struct.atoms diff --git a/nexus/nexus/pwscf_analyzer.py b/nexus/nexus/pwscf_analyzer.py index aa52b3a382..3286ea2c33 100644 --- a/nexus/nexus/pwscf_analyzer.py +++ b/nexus/nexus/pwscf_analyzer.py @@ -6,88 +6,1053 @@ #====================================================================# # pwscf_analyzer.py # # Supports data analysis for PWSCF output. Can handle log file # -# and XML output. # +# and legacy XML output. # # # # Content summary: # +# PwscfOutData # +# Reads and stores physical data from PWSCF log output. # +# # # PwscfAnalyzer # # SimulationAnalyzer class for PWSCF. # -# Reads log output and converts data to numeric form. # +# Coordinates text and legacy XML output analysis. # # Can also read data-file.xml. See pwscf_data_reader.py. # # # #====================================================================# import os +import re +from copy import deepcopy +from glob import glob +from types import MappingProxyType + import numpy as np -from .developer import obj, FileFormatError -from .unit_converter import convert -from .periodic_table import Elements -from .numerics import simstats, simplestats -from .simulation import SimulationAnalyzer, Simulation -from .structure import Structure, get_kpath -from .pwscf_input import PwscfInput + +from .developer import DevBase, obj from .pwscf_data_reader import read_qexml -from .fileio import TextFile +from .pwscf_input import PwscfInput +from .simulation import Simulation, SimulationAnalyzer +from .structure import Structure +from .unit_converter import convert from .utilities import path_string -from . import numpy_extensions as npe - -elements = set([e.symbol for e in Elements]) - - -def is_number(s): +# Match one complete decimal or scientific-notation number as PWSCF writes it. +# Examples include ``-168.12345678``, ``.5000000``, ``6.3E-09``, and +# ``-1.250D+02``. The pattern intentionally excludes nonnumeric XML values +# such as ``true``, non-finite spellings such as ``NaN``, and incomplete +# exponents such as ``1.0E``. It has no capturing groups so it can be safely +# embedded in each of the field-specific expressions below. +number_pattern = r'[-+]?(?:\d+(?:\.\d*)?|\.\d+)(?:[EeDd][-+]?\d+)?' + + +# Match the Fermi-energy result without collecting unrelated numbers earlier +# on the line. Real singular forms include ``the Fermi energy is 10.1198 ev`` +# and ``the Fermi energy = -3.22772442 eV``; spin-polarized output may report +# ``the spin up/dw Fermi energies are 5.1 5.2 ev``. Missing eV units, three +# energies, ``highest occupied level``, and prose merely mentioning Fermi +# energy fail. +fermi_energies_pattern = ( + rf'(?i:\b(?:the\s+)?(?:spin\s+up/dw\s+)?Fermi\s+energ(?:y|ies)\s*' + rf'(?:is|are|=)\s*)' + rf'(?P{number_pattern}(?:\s+{number_pattern})?)\s+(?i:eV)\b' + ) + + +def parse_float(text): + """Return a finite floating-point value from a complete numeric token.""" + if '_' in text: + return None try: - float(s) - return True + value = float(text.lower().replace('d','e')) except ValueError: - return False - #end try -#end def is_number - - -def pwscf_time(tsin): - ts = tsin - h,m,s='','','' - if ts!='' and ts.find('h')!=-1: - sp = ts.split('h') - h = sp[0] - ts = sp[1] - #end if - if ts!='' and ts.find('m')!=-1: - sp = ts.split('m') - m = sp[0] - ts = sp[1] - #end if - if ts!='' and ts.find('s')!=-1: - sp = ts.split('s') - s = sp[0] - ts = sp[1] - #end if - - times = [h,m,s] - time = 0. - for n in range(3): - t = times[n] - if is_number(t): - t=float(t) + return None + if not np.isfinite(value): + return None + return value +#end def parse_float + + + + + +class PwscfOutData(DevBase): + """Read and store physical data from PWSCF text output. + + Parameters + ---------- + filepath : str or os.PathLike + Path to the PWSCF text-output file. + + Attributes + ---------- + calculation : {'scf', 'nscf', 'relax', 'vc-relax'} + Calculation type inferred from the output text. + Ef : float or None + Final Fermi energy in eV. + fermi_energies : numpy.ndarray or None + One-dimensional history of Fermi energies in eV. + bands : obj or None + Spin-resolved band records. The ``up`` and ``down`` members map + k-point indices to objects containing ``eigs`` and ``occs`` arrays. + Optional ``vbm`` and ``cbm`` members contain their respective + energies. + kpoints_cart, kpoints_unit : numpy.ndarray or None + Cartesian and crystal k-point arrays with shape ``(nkpoints, 3)``. + kweights : numpy.ndarray or None + One-dimensional k-point weight array. Present for every calculation + type. + E : float or None + Final total energy in Ry for ``scf``, ``relax``, and ``vc-relax``. + pressure : float or None + Final pressure in kbar. + stress : numpy.ndarray or None + Stress-tensor history in kbar with shape ``(nsteps, 3, 3)``. + forces : numpy.ndarray or None + Atomic-force history with shape ``(nsteps, natoms, 3)`` in Ry/bohr. + relax_structures : list or None + Structure records containing atom labels, Cartesian + positions, and, when reported, cell axes. Present for relaxation + calculations. + + Notes + ----- + An applicable attribute remains ``None`` when its record is absent or + cannot be parsed. Attributes that do not apply to the inferred + calculation type are removed from the object. + """ + + def __init__(self,filepath): + """Read a PWSCF log and initialize its accessible physical data.""" + self.calculation = None + + # all calculation types + self.Ef = None + self.fermi_energies = None + self.bands = None + self.kpoints_cart = None + self.kpoints_unit = None + self.kweights = None + # scf/relax/vc-relax + self.E = None + self.pressure = None + self.stress = None + self.forces = None + # relax/vc-relax + self.relax_structures = None + + with open(filepath,'r') as fobj: + lines = fobj.read().splitlines() + # read the calculation type + self.read_calculation(lines) + # remove unused attributes, depending on the calculation type + if self.calculation=='nscf': + for name in ( + 'E','pressure','stress','forces', + ): + del self[name] + if self.calculation in {'scf','nscf'}: + del self.relax_structures + # all calculations + self.read_fermi_energies(lines) + self.read_kpoints(lines) + self.read_bands(lines) + # all but nscf + if self.calculation in {'scf','relax','vc-relax'}: + self.read_energies(lines) + self.read_pressure(lines) + self.read_stress(lines) + self.read_forces(lines) + # relaxation calculations + if self.calculation in {'relax','vc-relax'}: + self.read_structures(lines) + #end def __init__ + + + def read_calculation(self,lines): + """Infer and bind the PWSCF calculation type from log records.""" + has_cell = False + has_bfgs = False + has_band_run = False + has_dynamics = False + has_reference = False + for line in lines: + if not has_cell and line.strip().startswith('CELL_PARAMETERS'): + has_cell = True + if not has_bfgs and 'BFGS Geometry Optimization' in line: + has_bfgs = True + if not has_band_run and 'Band Structure Calculation' in line: + has_band_run = True + if ( + not has_dynamics + and ( + 'Entering Dynamics' in line + or 'Molecular Dynamics Calculation' in line + ) + ): + has_dynamics = True + if ( + not has_reference + and ( + 'Fermi energ' in line + or 'highest occupied' in line + or 'occupation numbers' in line + ) + ): + has_reference = True + if has_dynamics: + msg = 'PWSCF molecular-dynamics calculations are not supported' + raise RuntimeError(msg) + elif has_bfgs: + calculation = 'vc-relax' if has_cell else 'relax' + elif has_band_run: + # QE uses the same heading for nscf and bands, but suppresses + # electronic-reference and occupation records for bands runs. + if not has_reference: + msg = 'PWSCF bands calculations are not supported' + raise RuntimeError(msg) + calculation = 'nscf' else: - t=0 - #end if - time += t/(60.)**n - #end for - - return time -#end def pwscf_time + calculation = 'scf' + self.calculation = calculation + #end def read_calculation + + + def read_fermi_energies(self,lines): + """Read and bind the sequence of reported Fermi energies. + + ``fermi_energies`` is a one-dimensional NumPy array containing every + successfully parsed value in eV, and ``Ef`` is its final value. Both + remain ``None`` when no Fermi-energy record is available. + """ + fermi_energies = [] + for line in lines: + if 'Fermi energ' in line: + match = re.search(fermi_energies_pattern,line) + if match is not None: + values = re.findall(number_pattern,match.group('values')) + fermi_energies.extend( + float(value.lower().replace('d','e')) + for value in values + ) + if len(fermi_energies)>0: + self.Ef = fermi_energies[-1] + self.fermi_energies = np.array(fermi_energies,dtype=float) + #end def read_fermi_energies + + + def read_energies(self,lines): + """Read and bind completed SCF total energies. + + ``E`` is the final completed total energy marked with ``!`` in the + output, in Ry. + """ + energy = None + for line in lines: + tokens = line.replace('=',' = ').split() + if ( + len(tokens)>=6 + and tokens[:4]==['!','total','energy','='] + and tokens[5]=='Ry' + ): + value = parse_float(tokens[4]) + if value is not None: + energy = value + if energy is not None: + self.E = energy + #end def read_energies + + + def read_bands(self,lines): + """Read and bind band data for each reported k-point. + + ``bands`` is an ``obj`` with ``up`` and ``down`` members. Each member + maps a zero-based k-point index to an ``obj`` containing ``eigs`` and + ``occs``. Eigenvalues and occupations are one-dimensional NumPy + arrays in eV and electrons, respectively. + + Non-spin-polarized output places all records in ``bands.up``. + Spin-polarized output separates records into ``up`` and ``down``. + Occupation arrays can be empty. When complete occupations are + present, :meth:`read_band_edges` adds VBM and CBM energies. + """ + # Match a numeric prefix, including joined fixed-width negatives. + leading_number_list_pattern = ( + rf'^\s*(?P{number_pattern}' + rf'(?:(?:\s+|(?=[+-])){number_pattern})*)' + ) + def read_values(start,markers=()): + """Read a contiguous block of numeric values.""" + values = [] + i = start + while i0: + break + elif any(marker in text for marker in markers): + break + else: + match = re.match(leading_number_list_pattern,text) + if match is None: + break + numbers = np.array( + re.findall( + number_pattern, + match.group('values').lower().replace('d','e'), + ), + dtype=float, + ) + values.extend(numbers) + i+=1 + return values,i + #end def read_values + + bands = obj(up=obj(),down=obj()) + band_channel = bands.up + for i,line in enumerate(lines): + if ( + 'End of self-consistent calculation' in line + and len(bands.up)+len(bands.down)>0 + ): + bands = obj(up=obj(),down=obj()) + band_channel = bands.up + continue + if '- SPIN UP -' in line: + band_channel = bands.up + continue + if '- SPIN DOWN -' in line: + band_channel = bands.down + continue + if 'bands (ev)' not in line: + continue + + eigs,j = read_values(i+1,('occupation numbers','bands (ev)')) + if len(eigs)==0: + continue + while j 0.5 + unocc = band.occs < 0.5 + if not occ.any() or not unocc.any(): + continue + e_val = np.max(band.eigs[occ]) + e_cond = np.min(band.eigs[unocc]) + if vbm is None or e_val>vbm: + vbm = e_val + if cbm is None or e_cond0: + self.relax_structures = structures + #end def read_structures + + + def read_pressure(self,lines): + """Read the final reported pressure.""" + pressure = None + for line in lines: + tokens = line.replace('=',' = ').split() + if 'total' in tokens and 'stress' in tokens and 'P' in tokens: + index = tokens.index('P') + if index+20: + self.stress = np.array(stress,dtype=float) + #end def read_stress + + + def read_forces(self,lines): + """Read and bind atomic-force histories. + ``forces`` is a NumPy array with shape ``(nsteps, natoms, 3)`` in + Ry/bohr. Atomic-force blocks with a known atom count are retained only + when all atoms are present. + """ + nat = None + for line in lines: + if 'number of atoms/cell' not in line: + continue + label,separator,text = line.partition('=') + tokens = text.split() + if ( + not separator + or not label.rstrip().endswith('number of atoms/cell') + or len(tokens)==0 + ): + continue + try: + nat = int(tokens[0]) + except ValueError: + continue + break + forces = [] + for i,line in enumerate(lines): + if 'Forces acting on atoms' not in line: + continue + aforces = [] + j = i+1 + while j=9 + and tokens[0]=='atom' + and tokens[2]=='type' + and tokens[4:6]==['force','='] + ): + for token in tokens[6:9]: + value = parse_float(token) + if value is None: + break + values.append(value) + if len(values)==3: + aforces.append(values) + elif len(aforces)>0: + break + j+=1 + if len(aforces)>0 and (nat is None or len(aforces)==nat): + forces.append(aforces) + if len(forces)>0: + self.forces = np.array(forces,dtype=float) + #end def read_forces + + + def read_kpoints(self,lines): + """Read and bind paired k-point tables and their weights. + + A complete Cartesian table and its following crystal-coordinate table + are required. ``kpoints_cart`` and ``kpoints_unit`` are NumPy arrays + with shape ``(nkpoints, 3)`` in units of ``2 pi/alat`` and crystal + reciprocal coordinates, respectively. ``kweights`` is the matching + one-dimensional weight array. No member is updated when either table + is incomplete. + """ + # Match complete k-point rows with three coordinates and a weight. + kpoint_table_pattern = ( + rf'\bk\(\s*\d+\s*\)\s*=\s*\(\s*' + rf'(?P{number_pattern})\s+(?P{number_pattern})\s+' + rf'(?P{number_pattern})\s*\)\s*,\s*wk\s*=\s*' + rf'(?P{number_pattern})(?=\s|$)' + ) + for i,line in enumerate(lines): + if 'number of k points' not in line: + continue + label,separator,text = line.partition('=') + tokens = text.split() + if ( + not separator + or not label.rstrip().endswith('number of k points') + or len(tokens)==0 + or not tokens[0].isdecimal() + ): + continue + nkpoints = int(tokens[0]) + if i+1>=len(lines) or 'cart. coord.' not in lines[i+1]: + continue + cart = [] + weights = [] + valid = len(lines[i+2:i+2+nkpoints])==nkpoints + for kline in lines[i+2:i+2+nkpoints]: + match = re.search(kpoint_table_pattern,kline) + if match is None: + valid = False + break + coordinates = [ + float(match.group(name).lower().replace('d','e')) + for name in ('kx','ky','kz') + ] + cart.append(coordinates) + weights.append( + float(match.group('weight').lower().replace('d','e')) + ) + if not valid: + continue + j = i+2+nkpoints + while j=len(lines): + continue + unit = [] + valid = len(lines[j+1:j+1+nkpoints])==nkpoints + for kline in lines[j+1:j+1+nkpoints]: + match = re.search(kpoint_table_pattern,kline) + if match is None: + valid = False + break + coordinates = [ + float(match.group(name).lower().replace('d','e')) + for name in ('kx','ky','kz') + ] + unit.append(coordinates) + if not valid: + continue + self.kpoints_cart = np.array(cart,dtype=float) + self.kpoints_unit = np.array(unit,dtype=float) + self.kweights = np.array(weights,dtype=float) + return + #end def read_kpoints + + +#end class PwscfOutData + + + + + class PwscfAnalyzer(SimulationAnalyzer): - def __init__(self,arg0=None,infile_name=None,outfile_name=None,pw2c_outfile_name=None,*,analyze=False,xml=False,warn=False,md_only=False): + """Analyze output produced by Quantum ESPRESSO PWscf calculations. + + The analyzer coordinates PWSCF text and legacy XML readers for SCF, NSCF, + relaxation, and variable-cell relaxation calculations. + + Parameters + ---------- + arg0 : Simulation or str or os.PathLike or None, optional + PWSCF simulation to analyze, or path to a calculation directory, + input file, or output file. If ``None``, an unconfigured analyzer is + created. + infile_name : str, optional + Name of the PWSCF input file within the calculation directory. + outfile_name : str, optional + Name of the PWSCF output file. It is inferred from ``infile_name`` + when possible. + analyze : bool, optional + If ``True``, parse the available log and legacy XML during + initialization. + + Attributes + ---------- + path : str + Directory containing the PWSCF input and output files. + abspath : str + Absolute path to the calculation directory. + infile_name, outfile_name : str or None + Names of the PWSCF input and text-output files. + input : PwscfInput or None + Parsed PWSCF input when an input file is available. + simulation_structure : Structure + Input structure supplied by a ``Simulation``. This member is bound + only when the analyzer is constructed from a simulation. + results_out : PwscfOutData or None + Parsed PWSCF text-output data. It is ``None`` until analysis is + performed. + results_xml : obj or None + Parsed legacy XML data. It remains ``None`` when legacy XML output is + absent or cannot be read. + + Methods + ------- + initial_structure(units='A') : Structure or None + Initial structure in Angstrom (``'A'``) or bohr (``'B'``). + energy(units='Ha') : float or numpy.floating or None + Final total energy in ``'eV'``, ``'Ha'``, or ``'Ry'``. + kpoints(units='B') : numpy.ndarray or None + Cartesian k-points in inverse Angstrom or inverse bohr with shape + ``(nkpoints, 3)``. The unit argument is ``'A'`` or ``'B'``. + kweights() : numpy.ndarray or None + Dimensionless k-point weights with shape ``(nkpoints,)``. + eigenvalues(units='eV') : numpy.ndarray or None + Kohn--Sham eigenvalues in ``'eV'``, ``'Ha'``, or ``'Ry'``. The leading + dimension has length ``nkpoints``; remaining dimensions represent + spin, when present, and bands. + occupations() : numpy.ndarray or None + Dimensionless Kohn--Sham occupations with the same layout as the + eigenvalue array. + Ef(units='eV') : float or numpy.floating or None + Final Fermi energy in ``'eV'``, ``'Ha'``, or ``'Ry'``. + Evbm(units='eV') : float or numpy.floating or None + Final valence-band maximum in selected energy units. + Ecbm(units='eV') : float or numpy.floating or None + Final conduction-band minimum in selected energy units. + band_gap(units='eV') : float or numpy.floating or None + Fundamental electronic band gap in selected energy units. + fractional_occs() : bool or None + Whether any occupation differs from both empty and full by more than + ``1e-3``. + relaxed_structure(units='A') : Structure or None + Final relaxed structure in Angstrom (``'A'``) or bohr (``'B'``). + forces(units='eV/A') : numpy.ndarray or None + Ionic-force history with shape ``(nsteps, natoms, 3)``. Available + units are ``'eV/A'``, ``'Ry/B'``, and ``'Ha/B'``. + stress(units='GPa') : numpy.ndarray or None + Stress-tensor history with shape ``(nsteps, 3, 3)``. Available units + are ``'Pa'``, ``'bar'``, ``'kbar'``, ``'Mbar'``, ``'GPa'``, and + ``'atm'``. + pressure(units='GPa') : float or numpy.floating or None + Final hydrostatic pressure in the units accepted by ``stress``. + + Raises + ------ + FileNotFoundError + If a supplied path, input file, or output file does not exist. + RuntimeError + If a supplied file cannot be identified as input or output. + + Notes + ----- + Log output is parsed automatically, and legacy XML is retained when + present. Physical quantity methods use only the text-output results. A + query returns ``None`` when its quantity applies to the detected + calculation but was not parsed. Calling a query before analysis or for an + unsupported calculation raises ``RuntimeError``. Supplying unsupported + units raises ``ValueError``. + + Initial structure, k-point, and electronic quantities apply to all + supported calculation modes. Relaxed structures apply only to ``relax`` + and ``vc-relax``; forces, stress, and pressure apply to ``scf``, + ``relax``, and ``vc-relax``. + """ + + all_modes = frozenset({'scf','nscf','relax','vc-relax'}) + energy_modes = all_modes + electronic_modes = all_modes + relaxation_modes = frozenset({'relax','vc-relax'}) + force_modes = frozenset({'scf','relax','vc-relax'}) + pressure_units = MappingProxyType({ + 'Pa' : 1.0, + 'bar' : 1e5, + 'kbar' : 1e8, + 'Mbar' : 1e11, + 'GPa' : 1e9, + 'atm' : 1.01325e5, + }) + + + def _require_supported(self,quantity,modes): + """Require analyzed output and a calculation supporting the quantity.""" + if 'results_out' not in self or self.results_out is None: + msg = f'PWSCF quantity "{quantity}" is unavailable because output has not been analyzed' + raise RuntimeError(msg) + calculation = self.results_out.calculation + if calculation not in modes: + msg = f'PWSCF quantity "{quantity}" is not supported for calculation "{calculation}"' + raise RuntimeError(msg) + #end def _require_supported + + + def initial_structure(self,units='A'): + """Return the initial ``Structure`` in Angstrom or bohr.""" + self._require_supported('initial_structure',self.all_modes) + if units not in {'A','B'}: + msg = 'initial_structure units must be one of: A, B' + raise ValueError(msg) + if 'simulation_structure' in self and self.simulation_structure is not None: + structure = deepcopy(self.simulation_structure) + elif ( + self.input is not None + and 'system' in self.input + and 'ibrav' in self.input.system + and self.input.system.ibrav==0 + and 'atomic_positions' in self.input + and 'cell_parameters' in self.input + and 'k_points' in self.input + ): + input_data = deepcopy(self.input) + system = input_data.system + if ( + 'celldm(1)' not in system + and 'celldm' in system + and 1 in system.celldm + ): + system['celldm(1)'] = system.celldm[1] + structure = input_data.return_system(structure_only=True) + else: + return None + structure.change_units(units) + return structure + #end def initial_structure + + + def energy(self,units='Ha'): + """Return the final total energy in eV, Hartree, or Rydberg.""" + self._require_supported('energy',self.energy_modes) + if units not in {'eV','Ha','Ry'}: + msg = 'energy units must be one of: eV, Ha, Ry' + raise ValueError(msg) + if 'E' in self.results_out and self.results_out.E is not None: + return convert(self.results_out.E,'Ry',units) + return None + #end def energy + + + def kpoints(self,units='B'): + """Return Cartesian k-points in inverse Angstrom or inverse bohr.""" + self._require_supported('kpoints',self.all_modes) + if units not in {'A','B'}: + msg = 'kpoints units must be one of: A, B' + raise ValueError(msg) + kpoints = None + if ( + self.results_out.kpoints_cart is not None + and self.input is not None + and 'system' in self.input + ): + system = self.input.system + scale = None + if 'celldm(1)' in system: + scale = system['celldm(1)'] + elif 'celldm' in system and 1 in system.celldm: + scale = system.celldm[1] + if scale is not None: + kpoints = self.results_out.kpoints_cart*2*np.pi/scale + if kpoints is None and self.results_out.kpoints_unit is not None: + structure = self.initial_structure('B') + if structure is not None: + kpoints = np.dot(self.results_out.kpoints_unit,structure.kaxes) + if kpoints is None: + return None + return kpoints*convert(1.0,units,'B') + #end def kpoints + + + def kweights(self): + """Return dimensionless k-point weights, or ``None`` if unavailable.""" + self._require_supported('kweights',self.all_modes) + return self.results_out.kweights + #end def kweights + + + def _log_band_values(self,name): + """Return complete k-point-major band values from text output.""" + bands = self.results_out.bands + if bands is None: + return None + channels = [] + for channel in (bands.up,bands.down): + if len(channel)==0: + continue + values = [ + np.asarray(channel[index][name],dtype=float) + for index in sorted(channel.keys()) + ] + if len(values)==0 or len(values[0])==0: + return None + shape = values[0].shape + if any(value.shape!=shape for value in values): + return None + channels.append(np.array(values,dtype=float)) + if len(channels)==0: + return None + if len(channels)==1: + return channels[0] + if channels[0].shape!=channels[1].shape: + return None + return np.stack(channels,axis=1) + #end def _log_band_values + + + def eigenvalues(self,units='eV'): + """Return k-point-major eigenvalues in eV, Hartree, or Rydberg.""" + self._require_supported('eigenvalues',self.electronic_modes) + if units not in {'eV','Ha','Ry'}: + msg = 'eigenvalues units must be one of: eV, Ha, Ry' + raise ValueError(msg) + values = self._log_band_values('eigs') + if values is None: + return None + return convert(values,'eV',units) + #end def eigenvalues + + + def occupations(self): + """Return the dimensionless k-point-major occupation array.""" + self._require_supported('occupations',self.electronic_modes) + return self._log_band_values('occs') + #end def occupations + + + def Ef(self,units='eV'): + """Return the final Fermi energy in eV, Hartree, or Rydberg.""" + self._require_supported('Ef',self.electronic_modes) + if units not in {'eV','Ha','Ry'}: + msg = 'Ef units must be one of: eV, Ha, Ry' + raise ValueError(msg) + if self.results_out.Ef is not None: + return convert(self.results_out.Ef,'eV',units) + return None + #end def Ef + + + def Evbm(self,units='eV'): + """Return the final valence-band maximum in selected energy units.""" + self._require_supported('Evbm',self.electronic_modes) + if units not in {'eV','Ha','Ry'}: + msg = 'Evbm units must be one of: eV, Ha, Ry' + raise ValueError(msg) + bands = self.results_out.bands + if bands is not None and 'vbm' in bands: + return convert(bands.vbm.energy,'eV',units) + return None + #end def Evbm + + + def Ecbm(self,units='eV'): + """Return the final conduction-band minimum in selected energy units.""" + self._require_supported('Ecbm',self.electronic_modes) + if units not in {'eV','Ha','Ry'}: + msg = 'Ecbm units must be one of: eV, Ha, Ry' + raise ValueError(msg) + bands = self.results_out.bands + if bands is not None and 'cbm' in bands: + return convert(bands.cbm.energy,'eV',units) + return None + #end def Ecbm + + + def band_gap(self,units='eV'): + """Return the fundamental band gap in eV, Hartree, or Rydberg.""" + self._require_supported('band_gap',self.electronic_modes) + if units not in {'eV','Ha','Ry'}: + msg = 'band_gap units must be one of: eV, Ha, Ry' + raise ValueError(msg) + bands = self.results_out.bands + if bands is not None and 'vbm' in bands and 'cbm' in bands: + gap = bands.cbm.energy-bands.vbm.energy + return convert(gap,'eV',units) + return None + #end def band_gap + + + def fractional_occs(self): + """Whether any occupation differs from empty or full by over ``1e-3``.""" + self._require_supported('fractional_occs',self.electronic_modes) + occupations = self.occupations() + if occupations is None: + return None + tolerance = 1e-3 + empty = np.isclose(occupations,0.0,rtol=0.0,atol=tolerance) + full = np.isclose(occupations,1.0,rtol=0.0,atol=tolerance) + return bool(np.any(~(empty|full))) + #end def fractional_occs + + + def relaxed_structure(self,units='A'): + """Return the final relaxed ``Structure`` in Angstrom or bohr.""" + self._require_supported('relaxed_structure',self.relaxation_modes) + if units not in {'A','B'}: + msg = 'relaxed_structure units must be one of: A, B' + raise ValueError(msg) + if ( + 'relax_structures' in self.results_out + and self.results_out.relax_structures is not None + and len(self.results_out.relax_structures)>0 + ): + structures = self.results_out.relax_structures + result = structures[-1] + initial = self.initial_structure('B') + axes = result.axes if 'axes' in result else None + if axes is None and initial is not None: + axes = initial.axes + if axes is None: + return None + structure = Structure( + axes = np.asarray(axes,dtype=float), + elem = np.asarray(result.atoms,dtype=str), + pos = np.asarray(result.positions,dtype=float), + units = 'B', + rescale = False, + ) + else: + return None + structure.change_units(units) + return structure + #end def relaxed_structure + + + def forces(self,units='eV/A'): + """Return ionic forces in ``eV/A``, ``Ry/B``, or ``Ha/B``.""" + self._require_supported('forces',self.force_modes) + if units not in {'eV/A','Ry/B','Ha/B'}: + msg = 'forces units must be one of: eV/A, Ry/B, Ha/B' + raise ValueError(msg) + values = self.results_out.forces + if values is None: + return None + energy_units,length_units = units.split('/') + factor = convert(1.0,'Ry',energy_units)/convert(1.0,'B',length_units) + return values*factor + #end def forces + + + def stress(self,units='GPa'): + """Return the stress-tensor history in selected pressure units.""" + self._require_supported('stress',self.force_modes) + if units not in self.pressure_units: + supported = ', '.join(sorted(self.pressure_units)) + msg = f'stress units must be one of: {supported}' + raise ValueError(msg) + values = None + if self.results_out.stress is not None: + values = np.asarray(self.results_out.stress,dtype=float) + if values.ndim!=3 or values.shape[1:]!=(3,3): + return None + if values is None: + return None + return values*1e8/self.pressure_units[units] + #end def stress + + + def pressure(self,units='GPa'): + """Return the final hydrostatic pressure in selected pressure units.""" + self._require_supported('pressure',self.force_modes) + if units not in self.pressure_units: + supported = ', '.join(sorted(self.pressure_units)) + msg = f'pressure units must be one of: {supported}' + raise ValueError(msg) + stress = self.stress(units) + if stress is not None and len(stress)>0: + return np.trace(stress[-1])/3.0 + if self.results_out.pressure is not None: + return self.results_out.pressure*1e8/self.pressure_units[units] + return None + #end def pressure + + + def __init__( + self, + arg0 = None, + infile_name = None, + outfile_name = None, + *, + analyze = False, + ): + """Initialize an analyzer for a PWSCF simulation or output path.""" if isinstance(arg0,Simulation): - sim = arg0 - path = sim.locdir - infile_name = sim.infile - outfile_name= sim.outfile - self.input_structure = sim.system.structure + sim = arg0 + path = sim.locdir + infile_name = sim.infile + outfile_name = sim.outfile + self.simulation_structure = sim.system.structure elif arg0 is not None: path = path_string(arg0) if not os.path.exists(path): @@ -96,9 +1061,8 @@ def __init__(self,arg0=None,infile_name=None,outfile_name=None,pw2c_outfile_name f'path provided: {path}' ) raise FileNotFoundError(msg) - #end if if os.path.isfile(path): - filepath = path + filepath = path path,filename = os.path.split(filepath) if filename.endswith('.in'): infile_name = filename @@ -110,869 +1074,148 @@ def __init__(self,arg0=None,infile_name=None,outfile_name=None,pw2c_outfile_name f'file provided: {filepath}' ) raise RuntimeError(msg) - #end if - #end if - if outfile_name is None: - outfile_name = infile_name.rsplit('.',1)[0]+'.out' - #end if + if outfile_name is None and infile_name is not None: + outfile_name = f"{infile_name.rsplit('.',1)[0]}.out" else: return - #end if + + inp = None + if infile_name is not None: + infile = os.path.join(path,infile_name) + if os.path.isfile(infile): + inp = PwscfInput(infile) + else: + msg = ( + 'PWSCF input file is not available\n' + f'file not found: {infile}' + ) + raise FileNotFoundError(msg) self.infile_name = infile_name self.outfile_name = outfile_name - - self.path = path - self.abspath = os.path.abspath(path) - self.pw2c_outfile_name = pw2c_outfile_name - - self.info = obj(xml=xml,warn=warn,md_only=md_only) - - self.input = None - if self.infile_name is not None: - self.input = PwscfInput(os.path.join(self.path,self.infile_name)) - #end if + self.path = path + self.abspath = os.path.abspath(path) + self.input = inp + self.results_out = None + self.results_xml = None if analyze: self.analyze() - #end if #end def __init__ - - def analyze(self): - path = self.path - infile_name = self.infile_name - outfile_name = self.outfile_name - pw2c_outfile_name = self.pw2c_outfile_name - - nx=0 - - outfile = os.path.join(path,outfile_name) - - try: - # perform MD analysis - f = TextFile(outfile) - n = 0 - md_res = [] - while f.seek('!',1)!=-1: - E = float(f.readtokens()[-2]) - f.seek('P=',1) - P = float(f.readtokens()[-1]) - f.seek('time =',1) - t = float(f.readtokens()[-2]) - f.seek('kinetic energy',1) - K = float(f.readtokens()[-2]) - f.seek('temperature',1) - T = float(f.readtokens()[-2]) - md_res.append((E,P,t,K,T)) - n+=1 - #end while - md_res = np.array(md_res,dtype=float).T - quantities = ('total_energy','pressure','time','kinetic_energy', - 'temperature') - md = obj() - for i,q in enumerate(quantities): - md[q] = md_res[i] - #end for - md.potential_energy = md.total_energy - md.kinetic_energy - self.md_data = md - self.md_stats = self.md_statistics() - if self.info.md_only: - return - #end if - - except: - nx+=1 - if self.info.warn: - self.warn('MD analysis failed') - #end if - #end try - - try: - with open(outfile, "r") as f: - lines = f.read().splitlines() - except: - nx+=1 - if self.info.warn: - self.warn('file read failed') - #end if - #end try - - try: - fermi_energies = [] - for l in lines: - if l.find('Fermi energ')!=-1: - toks = l.split()[::-1] - assert toks[0] == 'ev' - for tok in toks[1:]: - try: - ef1 = float(tok) - fermi_energies.append(ef1) - except ValueError: - fermi_energies = fermi_energies[::-1] - break - #end try - #end for - #end if - #end for - if len(fermi_energies)==0: - self.Ef = 0.0 - else: - self.Ef = fermi_energies[-1] - #end if - self.fermi_energies = np.array(fermi_energies) - except: - nx+=1 - if self.info.warn: - self.warn('fermi energy read failed') - #end if - #end try - try: - energies = [] - for l in lines: - if l.find('! ')!=-1: - energies.append( float( l.split('=')[1].split()[0] ) ) - #end if - #end for - if len(energies)==0: - self.E = 0.0 - else: - self.E = energies[-1] - #end if - self.energies = np.array(energies) - except: - nx+=1 - if self.info.warn: - self.warn('total energy read failed') - #end if - #end try - try: - # get bands and occupations - nfound = 0 - index = -1 - bands = obj() - bands.up = obj() - bands.down = obj() - polarized = False - if self.input.system.nspin > 1: - polarized = True - #end if - read_kpoints = False - read_2pi_alat = False - read_rel = False - for i in range(len(lines)): - l = lines[i] - if 'End of self-consistent calculation' in l: - # Initialize each time in case a hybrid functional was used - if nfound > 0: - nfound = 0 - index = -1 - bands = obj() - bands.up = obj() - bands.down = obj() - #end if - #end if - - if '- SPIN UP -' in l: - up_spin = True - elif '- SPIN DOWN -' in l: - up_spin = False - index = -1 - #end if - - if 'number of k points=' in l: - try: - num_kpoints = int(l.strip().split()[4]) - except: - print(f"Number of k-points {num_kpoints} is not an integer") - #end try - - kpoints_2pi_alat = lines[i+2:i+2+num_kpoints] - kpoints_rel = lines[i+4+num_kpoints:i+4+2*num_kpoints] - kpoints_2pi_alat = np.array([k.strip().split()[4:6] + [k.strip().split()[6][0:-2]] for k in kpoints_2pi_alat], dtype=float) - kpoints_rel = np.array([k.strip().split()[4:6] + [k.strip().split()[6][0:-2]] for k in kpoints_rel], dtype=float) - #end if - if 'bands (ev)' in l: - index+=1 - nfound+=1 - i_occ = -1 - j = i - while i_occ==-1: - j+=1 - if 'occupation numbers' in lines[j]: - i_occ = j - #end if - #end while - seigs = '' - for j in range(i+1,i_occ): - seigs+=lines[j] - #end for - seigs = seigs.replace('-',' -') # For cases where the eigenvalues "touch", e.g. -144.9938-144.9938 -84.3023 - seigs = seigs.strip() - eigs = np.array(seigs.split(),dtype=float) - - soccs = '' - for j in range(i_occ+1,i_occ+1+(i_occ-i)-2): - soccs+= lines[j] - #end for - occs = np.array(soccs.split(),dtype=float) - bk = obj( - index = index, - kpoint_2pi_alat = kpoints_2pi_alat[index], - kpoint_rel = kpoints_rel[index], - eigs = eigs, - occs = occs, - pol = 'none', - ) - band_channel = bands.up - if polarized: - if up_spin: - bk.pol = 'up' - elif not up_spin: - bk.pol = 'down' - band_channel = bands.down - #end if - else: - index = nfound -1 - #end if - band_channel[len(band_channel)] = bk - #if nfound==1: - # bands.up = obj( - # eigs = eigs, - # occs = occs - # ) - #elif nfound==2: - # bands.down = obj( - # eigs = eigs, - # occs = occs - # ) - #end if - #end if - #end for - vbm = obj(energy=-1.0e6) - cbm = obj(energy=1.0e6) - direct_gap = obj(energy=1.0e6) - for band_channel in bands.values(): - for b in band_channel.values(): - occ = b.occs > 0.5 - unocc = b.occs < 0.5 - e_val = np.max(b.eigs[occ]) - e_cond = np.min(b.eigs[unocc]) - - if e_val > vbm.energy: - vbm.energy = e_val - vbm.kpoint_rel = b.kpoint_rel - vbm.kpoint_2pi_alat = b.kpoint_2pi_alat - vbm.index = b.index - vbm.pol = b.pol - vbm.band_number = np.max(np.where(b.occs > 0.5)) - #end if - if e_cond < cbm.energy: - cbm.energy = e_cond - cbm.kpoint_rel = b.kpoint_rel - cbm.kpoint_2pi_alat = b.kpoint_2pi_alat - cbm.index = b.index - cbm.pol = b.pol - cbm.band_number = np.min(np.where(b.occs < 0.5)) - #end if - if (e_cond - e_val) < direct_gap.energy: - direct_gap.energy = e_cond - e_val - direct_gap.kpoint_rel = b.kpoint_rel - direct_gap.kpoint_2pi_alat = b.kpoint_2pi_alat - direct_gap.index = b.index - direct_gap.pol = [vbm.pol, cbm.pol] - #end if - #end for - #end for - electronic_structure = '' - if (vbm.energy +0.025) >= cbm.energy: - if vbm.band_number == cbm.band_number: - electronic_structure = 'metallic' - else: - electronic_structure = 'semi-metal' - #end if - else: - electronic_structure = 'insulating' - if not np.equal(vbm.kpoint_rel, cbm.kpoint_rel).all(): - indirect_gap = obj(energy=round(cbm.energy-vbm.energy, 3), kpoints=obj(vbm=vbm, cbm=cbm)) - bands.indirect_gap = indirect_gap - #end if - bands.electronic_structure = electronic_structure - bands.vbm = vbm - bands.cbm = cbm - bands.direct_gap = direct_gap - if nfound>0: - self.bands = bands - #end if - - # Kayahan edited --end - - except: - nx+=1 - if self.info.warn: - self.warn('band read failed') - #end if - #end try - - try: - # read structures - structures = obj() - i=0 - found = False - cont = False - while i0 and tokens[0].lower()!='end' and (len(tokens)==4 or (len(tokens)==7 and tokens[-1] in '01')): - atoms.append(tokens[0]) - positions.append(np.array(tokens[1:4],dtype=float)) - i+=1 - tokens = lines[i].split() - #end while - conf.atoms = atoms - conf.positions = np.array(positions) - if 'crystal' in l.lower() and 'axes' in conf: - conf.positions = np.dot(conf.positions,conf.axes) - #end if - nconf = len(structures) - structures[nconf]=conf - cont = False - #end if - i+=1 - #end while - if found: - self.structures = structures - #end if - except: - nx+=1 - if self.info.warn: - self.warn('structure read failed') - #end if - #end try - - #begin added by Yubo "Paul" Yang: cell, stress, pressure and volume - # 01/21/2016: grab cells in a vc-relax run, one at each optimization step - # 09/29/2016: obselete after rev7131 - - # grab stress, pressure and volume - try: - press= 0. - vol= 0. - for l in lines: - if l.find('unit-cell volume')!=-1: - #vol = float( l.split('=')[-1].split()[-2] ) - vol = l.split('=')[-1].split()[-2] - # end if - if (l.find('total')!=-1) and (l.find('stress')!=-1): - press= l.split('=')[-1] - # end if - # end for - self.pressure = float(press) - self.volume = float(vol) - except: - nx+=1 - if self.info.warn: - self.warn('pressure/volume read failed') - #end if - #end try - - try: - stress = [] - nlines = len(lines) - i=0 - while i0 and self.info.warn: - self.warn('encountered an exception, some quantities will not be available') - #end try - - if self.info.xml: - self.xmldata = obj( - data = None, - kpoints = None, - failed = False + def analyze(self): + """Analyze available PWSCF text and legacy XML output.""" + self.results_out = None + self.results_xml = None + if ( + 'path' not in self + or 'outfile_name' not in self + or self.outfile_name is None + ): + msg = 'PWSCF output file name is not available' + raise RuntimeError(msg) + outfile = os.path.join(self.path,self.outfile_name) + if not os.path.isfile(outfile): + msg = ( + 'PWSCF output file is not available\n' + f'file not found: {outfile}' ) - try: - cont = self.input.control - datadir = os.path.join(self.path,cont.outdir,cont.prefix+'.save') - data_file = os.path.join(datadir,'data-file.xml') - if not os.path.exists(data_file): - datadir = os.path.join(self.path,cont.outdir) - data_file = os.path.join(datadir,cont.prefix+'.xml') - #end if - data = read_qexml(data_file) - kpdata = data.root.eigenvalues.k_point - kpoints = obj() - for ki,kpd in kpdata.items(): - kp = obj( - kpoint = kpd.k_point_coords, - weight = kpd.weight - ) - kpoints[ki]=kp - for si,dfile in kpd.datafile.items(): - efilepath = os.path.join(datadir,dfile.iotk_link) - if os.path.exists(efilepath): - edata = read_qexml(efilepath) - eunits = edata.root.units_for_energies.units.lower() - if eunits.startswith('ha'): - units = 'Ha' - elif eunits.startswith('ry'): - units = 'Ry' - elif eunits.startswith('ev'): - units = 'eV' - else: - units = 'Ha' - #end if - spin = obj( - units = units, - eigenvalues = edata.root.eigenvalues, - occupations = edata.root.occupations - ) - if si==1: - kp.up = spin - elif si==2: - kp.down = spin - #end if - else: - self.xmldata.failed = True - #end if - #end for - #end for - self.xmldata.update( - data = data, - kpoints = kpoints - ) - except Exception as e: - if self.info.warn: - self.warn('encountered an exception during xml read, this data will not be available\nexception encountered: '+str(e)) - #end if - self.xmldata.failed = True - #end try - #end if + raise FileNotFoundError(msg) + self.results_out = PwscfOutData(outfile) + self.analyze_xml() #end def analyze - def write_electron_counts(self,filepath=None,*,return_flag=False): - if not return_flag: - if not self.info.xml: - msg = ( - 'xml data has not been processed\n' - 'cannot write electron counts' - ) - raise RuntimeError(msg) - elif self.xmldata.failed: - msg = ( - 'xml data processing failed\n' - 'cannot write electron counts' - ) - raise FileFormatError(msg) - #end if - elif not self.info.xml or self.xmldata.failed: - return False - #end if - kpoints = self.xmldata.kpoints - if 'down' in kpoints[1]: - spins = obj(up='up',down='down') - else: - spins = obj(up='up',down='up') - #end if - tot = obj(up=0,down=0) - for kp in kpoints.values(): - w = kp.weight - for s,sl in spins.items(): - tot[s] += w*kp[sl].occupations.sum() - #end for - #end for - text = 'total electron counts\n' - text += f' {tot.up+tot.down: 3.2f} {tot.up-tot.down: 3.2f} {tot.up: 3.2f} {tot.down: 3.2f}\n' - text += '\nkpoint electron counts\n' - weights = [] - for kp in kpoints.values(): - weights.append(kp.weight) - #end for - weights = np.array(weights,dtype=float) - mult = (weights/weights.min()).sum() - for ik in sorted(kpoints.keys()): - kp = kpoints[ik] - kpt = obj() - for s,sl in spins.items(): - kpt[s] = w*kp[sl].occupations.sum()*mult - #end for - #text+=' {0:>3} {1: 8.6f} {2: 3.2f} {3: 3.2f} {4: 3.2f} {5}\n'.format(ik,kp.weight,kpt.up+kpt.down,kpt.up,kpt.down,kp.kpoint[0]) - text+=f' {ik:>3} {kp.weight: 8.6f} {kpt.up+kpt.down: 3.2f} {kpt.up-kpt.down: 3.2f} {kpt.up: 3.2f} {kpt.down: 3.2f}\n' - #end for - if filepath is not None: - with open(filepath,'w') as fobj: - fobj.write(text) - #end if - if not return_flag: - return text - else: - return True - #end if - #end def write_electron_counts - - - def md_statistics(self,equil=None,autocorr=None): - mds = obj() - for q,v in self.md_data.items(): - if equil is not None: - v = v[equil:] - #end if - if autocorr is None: - mean,var,error,kappa = simstats(v) - else: - nv = len(v) - nb = int(np.floor(float(nv)/autocorr)) - nexclude = nv-nb*autocorr - v = v[nexclude:] - npe.reshape_inplace(v, (nb, autocorr)) - mean,error = simplestats(v.mean(axis=1)) - #end if - mds[q] = mean,error - #end for - return mds - #end def md_statistics - - - def md_plots(self,*,show=True): - - md = self.md_data - - import matplotlib.pyplot as plt - fig = plt.figure() - - plt.subplot(3,1,1) - plt.plot(md.time,md.total_energy-md.total_energy[0],label='Etot') - plt.plot(md.time,md.kinetic_energy-md.kinetic_energy[0],label='Ekin') - plt.plot(md.time,md.potential_energy-md.potential_energy[0],label='Epot') - plt.ylabel('E (Ryd)') - plt.legend() - - plt.subplot(3,1,2) - plt.plot(md.time,md.temperature) - plt.ylabel('T (K)') - - plt.subplot(3,1,3) - plt.plot(md.time,md.pressure) - plt.ylabel('P (kbar)') - plt.xlabel('time (ps)') - - if show: - plt.show() - #end if - - return fig - #end def md_plots - - - def make_movie(self,filename,filepath=None): - if 'structures' in self: - if filepath is None: - filepath = os.path.join(self.abspath,filename) - else: - filepath = os.path.join(filepath,filename) - #end if - movie = '' - structures = self.structures - - aA = convert(self.input.system['celldm(1)'],'B','A') - cell = self.input.cell_parameters.vectors - for i in range(len(structures)): - s = structures[i] - struct = Structure(elem=s.atoms,pos=s.positions,axes=cell,scale=aA,units='A') - struct=struct.tile(2,2,2) - ss=struct.write_xyz() - movie += ss - with open(filepath,'w') as fobj: - fobj.write(movie) - #end for - #end for - #end def make_movie - - - def plot_bandstructure(self, filename=None, filepath=None, max_min_e = None, *, show=False, save=True, show_vbm_cbm=True,k_labels=None): - import matplotlib.pyplot as plt - params = { - 'legend.fontsize' : 14, - 'figure.facecolor' : 'white', - 'figure.subplot.hspace': 0., - 'axes.labelsize' : 16, - 'xtick.labelsize' : 14, - 'ytick.labelsize' : 14, - } - plt.rcParams.update(params) - if 'bands' in self: - success = True - if filename is None: - filename = 'band_structure.pdf' - if filepath is None: - filepath = os.path.join(self.abspath,filename) - else: - filepath = os.path.join(filepath,filename) - #end if + def analyze_xml(self): + """Locate and parse legacy PWscf XML output.""" + self.results_xml = None + + legacy_file = None + legacy_dir = None + if ( + 'input' in self + and self.input is not None + and 'control' in self.input + and 'outdir' in self.input.control + and 'prefix' in self.input.control + ): + cont = self.input.control + savedir = os.path.join(self.path,cont.outdir,f'{cont.prefix}.save') + legacy_path = os.path.join(savedir,'data-file.xml') + if os.path.isfile(legacy_path): + legacy_file = legacy_path + legacy_dir = savedir + + if legacy_file is None: + legacy_candidates = sorted(set( + glob(os.path.join(self.path,'*.save','data-file.xml')) + + glob(os.path.join(self.path,'*','*.save','data-file.xml')) + )) + if len(legacy_candidates)==1: + legacy_file = legacy_candidates[0] + legacy_dir = os.path.dirname(legacy_file) + if legacy_file is None: + return + data = read_qexml(legacy_file) + self.results_xml = obj(data=None,kpoints=None,failed=False) + self.analyze_legacy_xml(data,legacy_dir) + if self.results_xml.failed: + self.results_xml = None + #end def analyze_xml + + + def analyze_legacy_xml(self,data,datadir): + """Extract k-point and orbital data from legacy PWscf XML.""" + def object_path(value,*names): + """Return a nested value, or None when its path is incomplete.""" + for name in names: + if value is None or name not in value: + return None + value = value[name] + return value + #end def object_path + + kpdata = object_path(data,'root','eigenvalues','k_point') + if kpdata is None: + self.results_xml.update(data=data,kpoints=obj()) + self.results_xml.failed = True + return + kpoints = obj() + for ki,kpd in kpdata.items(): + if 'k_point_coords' not in kpd or 'weight' not in kpd or 'datafile' not in kpd: + self.results_xml.failed = True + continue + kp = obj(kpoint=kpd.k_point_coords,weight=kpd.weight) + kpoints[ki] = kp + for si,dfile in kpd.datafile.items(): + efilepath = os.path.join(datadir,dfile.iotk_link) + if not os.path.isfile(efilepath): + self.results_xml.failed = True + continue + try: + edata = read_qexml(efilepath) + except Exception: # noqa: BLE001 + self.results_xml.failed = True + continue + eunits = object_path(edata,'root','units_for_energies','units') + eigenvalues = object_path(edata,'root','eigenvalues') + occupations = object_path(edata,'root','occupations') + if eunits is None or eigenvalues is None or occupations is None: + self.results_xml.failed = True + continue + units = {'ha':'Ha','ry':'Ry','ev':'eV'}.get(eunits.lower()[:2],'Ha') + spin = obj(units=units,eigenvalues=eigenvalues,occupations=occupations) + if si==1: + kp.up = spin + elif si==2: + kp.down = spin + self.results_xml.update(data=data,kpoints=kpoints) + #end def analyze_legacy_xml + + + + - fig = plt.figure() - ax = plt.gca() - nbands = self.input.system.nbnd - if k_labels is None: - kpath = get_kpath(structure=self.input_structure, check_standard=False) - x = kpath['explicit_path_linearcoords'] - labels = kpath['explicit_kpoints_labels'] - else: - labels = k_labels - # Calculate linear coordinates from self.kpoints_cart - x = [] - prev_label = '' - ref_kpt = self.kpoints_cart[0] - lincoord = 0.0 - for kpt_idx,kpt in enumerate(self.kpoints_cart): - curr_label = labels[kpt_idx] - if (curr_label != '' and prev_label == '') or curr_label == '': - lincoord+=np.linalg.norm(kpt-ref_kpt) - ref_kpt = kpt - else: - ref_kpt = kpt - lincoord+=np.linalg.norm(kpt-ref_kpt) - #end if - x.append(lincoord) - prev_label = curr_label - #end for - #end if - for nb in range(nbands): - y = [] - for bi in self.bands.up: - y.append(bi['eigs'][nb]) - #end for - y = np.array(y) - self.bands.vbm.energy - plt.plot(x, y, 'k') - if len(self.bands.down) > 0: - y = [] - for bi in self.bands.down: - y.append(bi['eigs'][nb]) - #end for - y = np.array(y) - self.bands.vbm.energy - plt.plot(x, y, 'r') - #end if - #end for - for ln, li in enumerate(labels): - if li != '': - plt.axvline(x[ln], ymin=-100, ymax=100, linewidth=3, color='k') - if li == 'GAMMA': - labels[ln] = r'$\Gamma$' - elif li != '': - labels[ln] = f'${li}$' - #end if - if labels[ln-1] != '' and ln > 0: - labels[ln] = labels[ln-1]+'|'+labels[ln] - labels[ln-1] = '' - #end if - #end if - #end for - - plt.xlim([np.min(x), np.max(x)]) - if max_min_e is None: - plt.ylim(-5, +5) - else: - plt.ylim(max_min_e[0],max_min_e[1]) - #end if - plt.ylabel('Energy (eV)') - plt.xticks(x, labels) - ax.tick_params(axis='x', which='both', length=0) - ax.tick_params(axis='x', which='both', pad=10) - #end if - if show_vbm_cbm: - vbm = self.bands.vbm - cbm = self.bands.cbm - for kn, ki in enumerate(self.bands.up): - if (vbm.kpoint_rel == ki['kpoint_rel']).all(): - plt.scatter(x[kn], 0, c='green', s=100) - #end if - if (cbm.kpoint_rel == ki['kpoint_rel']).all(): - plt.scatter(x[kn], cbm.energy-vbm.energy, c='r', s=100) - #end if - #end for - #end if - if save: - plt.savefig(filename, format='pdf',bbox_inches='tight') - #end if - if show: - plt.show() - #end if - #end def plot_bandstructure #end class PwscfAnalyzer - diff --git a/nexus/nexus/qmcpack.py b/nexus/nexus/qmcpack.py index d126bf5db1..8b7ab02daa 100644 --- a/nexus/nexus/qmcpack.py +++ b/nexus/nexus/qmcpack.py @@ -1315,7 +1315,7 @@ def process_jastrow(wf): raise RuntimeError(msg) #end if na = nscf.load_analyzer_image() - Ef_list = na.fermi_energies + Ef_list = na.results_out.fermi_energies # step 2: analyze ESHDF file for states below Fermi energy pa = sim.load_analyzer_image() if 'wfh5' not in pa: diff --git a/nexus/nexus/tests/test_pwscf_analyzer.py b/nexus/nexus/tests/test_pwscf_analyzer.py index dd12e31412..32fab87211 100644 --- a/nexus/nexus/tests/test_pwscf_analyzer.py +++ b/nexus/nexus/tests/test_pwscf_analyzer.py @@ -1,680 +1,484 @@ +import re + import pytest -from copy import deepcopy -from . import NexusTestOrder + +from . import TEST_DIR, NexusTestOrder + pytestmark = pytest.mark.order(NexusTestOrder.PWSCF_ANALYZER) -from . import TEST_DIR -from ..testing import object_eq +@pytest.mark.parametrize( + argnames='text', + argvalues=( + '0','+7','-12','1.0','3.','.5','-.75','1e3','-2.5E-4', + '+6D+02','7d-1', + ), + ) +def test_number_pattern_matches(text): + from ..pwscf_analyzer import number_pattern + + assert(re.fullmatch(number_pattern,text) is not None) +#end def test_number_pattern_matches + + +@pytest.mark.parametrize( + argnames='text', + argvalues=( + '','.','+','1e','1.2.3','abc123','NaN','Inf','--1','1_000', + ), + ) +def test_number_pattern_rejects(text): + from ..pwscf_analyzer import number_pattern + + assert(re.fullmatch(number_pattern,text) is None) +#end def test_number_pattern_rejects + + +@pytest.mark.parametrize( + argnames='text,expected', + argvalues=( + ('0',0.0),('+7',7.0),('-12',-12.0),('3.',3.0),('.5',0.5), + ('-2.5E-4',-2.5e-4),('+6D+02',600.0),(' 7d-1 ',0.7), + ), + ) +def test_parse_float(text,expected): + from ..pwscf_analyzer import parse_float + + assert(parse_float(text)==expected) +#end def test_parse_float + + +@pytest.mark.parametrize( + argnames='text', + argvalues=( + '','.','+','1e','1.2.3','abc123','NaN','Inf','--1','1_000', + ), + ) +def test_parse_float_rejects(text): + from ..pwscf_analyzer import parse_float + + assert(parse_float(text) is None) +#end def test_parse_float_rejects + + +@pytest.mark.parametrize( + argnames='pattern_name,text,expected', + argvalues=( + ( + 'fermi_energies_pattern', + ' the Fermi energy is 10.1198 ev', + {'values': '10.1198'}, + ), + ( + 'fermi_energies_pattern', + 'the Fermi energy = -3.22772442 eV', + {'values': '-3.22772442'}, + ), + ( + 'fermi_energies_pattern', + 'the spin up/dw Fermi energies are 5.1 5.2 EV', + {'values': '5.1 5.2'}, + ), + ), + ) +def test_tailored_pattern_matches(pattern_name,text,expected): + from .. import pwscf_analyzer as pa_module + + pattern = getattr(pa_module,pattern_name) + match = re.search(pattern,text) + assert(match is not None) + for name,value in expected.items(): + assert(match.group(name)==value) + #end for +#end def test_tailored_pattern_matches + + +@pytest.mark.parametrize( + argnames='pattern_name,text', + argvalues=( + ('fermi_energies_pattern','the Fermi energy is 10.1198'), + ('fermi_energies_pattern','the Fermi energies are 5.1 5.2 5.3 eV'), + ('fermi_energies_pattern','highest occupied level is 10.1198 eV'), + ('fermi_energies_pattern','Fermi energy convergence was reached'), + ), + ) +def test_tailored_pattern_rejects(pattern_name,text): + from .. import pwscf_analyzer as pa_module + + pattern = getattr(pa_module,pattern_name) + assert(re.search(pattern,text) is None) +#end def test_tailored_pattern_rejects def test_empty_init(): - from ..pwscf_analyzer import PwscfAnalyzer - - PwscfAnalyzer() + from .. import pwscf_analyzer as pa_module + from ..pwscf_analyzer import PwscfAnalyzer, PwscfOutData + + pa = PwscfAnalyzer() + assert(len(pa)==0) + with pytest.raises( + RuntimeError, + match=r'PWSCF output file name is not available', + ): + pa.analyze() + free_helpers = ('parse_float',) + for name in free_helpers: + assert(callable(getattr(pa_module,name))) + assert(not hasattr(PwscfAnalyzer,name)) + #end for + assert(not hasattr(pa_module,'read_kpoint_tables')) + reader_names = ( + 'read_calculation','read_fermi_energies', + 'read_energies','read_bands','read_band_edges','read_structures', + 'read_pressure','read_stress','read_forces','read_kpoints', + ) + assert(all(callable(getattr(PwscfOutData,name)) for name in reader_names)) + assert(not hasattr(PwscfOutData,'read')) + assert(not any(hasattr(PwscfAnalyzer,'analyze_'+name[5:]) for name in reader_names)) + assert(not hasattr(PwscfAnalyzer,'analyze_schema_xml')) + assert(not hasattr(pa_module,'Pw2CasinoAnalyzer')) + assert(not hasattr(pa_module,'PwscfXmlData')) #end def test_empty_init -def test_analyze(): - from numpy import array - from ..developer import obj, to_obj +@pytest.mark.parametrize( + argnames='calculation,log_text', + argvalues=( + ('scf', 'Self-consistent Calculation\n'), + ('nscf', 'Band Structure Calculation\nhighest occupied level (ev): 1.0\n'), + ('relax', 'BFGS Geometry Optimization\n'), + ('vc-relax','BFGS Geometry Optimization\nCELL_PARAMETERS (alat= 1.0)\n'), + ), + ) +def test_result_initialization(tmp_path,calculation,log_text): + from ..pwscf_analyzer import PwscfOutData + + outfile = tmp_path / f'{calculation}.out' + outfile.write_text(log_text) + out = PwscfOutData(outfile) + + expected = { + 'calculation', + 'Ef','fermi_energies','bands', + 'kpoints_cart','kpoints_unit','kweights', + } + if calculation in {'scf','relax','vc-relax'}: + expected.update(( + 'E','pressure','stress','forces', + )) + #end if + if calculation in {'relax','vc-relax'}: + expected.add('relax_structures') + #end if + + assert(set(out.keys())==expected) + assert(out.calculation==calculation) + assert(all(value is None for name,value in out.items() if name!='calculation')) +#end def test_result_initialization + + +def test_tokenized_log_parsing(tmp_path): + import numpy as np + + from ..pwscf_analyzer import PwscfOutData + + scf_file = tmp_path/'scf.out' + scf_file.write_text('''\ +Self-consistent Calculation +number of atoms/cell = 2 trailing tokens +number of k points = 1 trailing tokens +cart. coord. +k(1) = (0.0 0.0 0.0), wk = 1.0 trailing +cryst. coord. +k(1) = (0.0 0.0 0.0), wk = 1.0 trailing +! total energy = -1.0D+02 Ry trailing tokens +total stress (Ry/bohr**3) (kbar) P = 1.2D+03 trailing tokens + 1D-3 2D-3 3D-3 1E+2 2E+2 3E+2 trailing + 4D-3 5D-3 6D-3 4E+2 5E+2 6E+2 trailing + 7D-3 8D-3 9D-3 7E+2 8E+2 9E+2 trailing +Forces acting on atoms +atom 1 type 1 force = 0.1 0.2 0.3 +atom 2 type 1 force = 0.4 0.5 0.6 +''') + scf = PwscfOutData(scf_file) + + assert(scf.E==-100.0) + assert(scf.pressure==1200.0) + assert(np.allclose(scf.stress,[[[100.,200.,300.], + [400.,500.,600.], + [700.,800.,900.]]])) + assert(scf.forces.shape==(1,2,3)) + assert(scf.kpoints_cart.shape==(1,3)) + assert(scf.kpoints_unit.shape==(1,3)) + assert(scf.kweights.shape==(1,)) + + relax_file = tmp_path/'relax.out' + relax_file.write_text('''\ +BFGS Geometry Optimization +CELL_PARAMETERS (alat = 2.0D+00) trailing tokens +1.0 0.0 0.0 trailing +0.0 1.0 0.0 trailing +0.0 0.0 1.0 trailing +ATOMIC_POSITIONS (crystal) +H .25 .25 .25 0 0 0 +H .75 .75 .75 1 1 1 +End final coordinates +''') + relax = PwscfOutData(relax_file) + assert(isinstance(relax.relax_structures,list)) + structure = relax.relax_structures[0] + + assert(np.allclose(structure.axes,2*np.eye(3))) + assert(np.allclose(structure.positions,[[.5,.5,.5],[1.5,1.5,1.5]])) + + malformed_file = tmp_path/'malformed.out' + malformed_file.write_text('''\ +Self-consistent Calculation +! total energy = -168.1 eV +total stress (Ry/bohr**3) (kbar) p = -170.96 +stress: -.001 0.0 .001 -147.1 0.0 147.1 +-.001 0.0 .001 -147.1 0.0 +-.001 0.0.001 -147.1 0.0 147.1 +''') + malformed = PwscfOutData(malformed_file) + + assert(malformed.E is None) + assert(malformed.pressure is None) + assert(malformed.stress is None) +#end def test_tokenized_log_parsing + + +@pytest.mark.parametrize( + argnames='verbosity,calculation', + argvalues=tuple( + (verbosity,calculation) + for verbosity in ('default','high','low') + for calculation in ('scf','nscf','relax','vc-relax') + ), + ) +def test_qe_7_0_calculation_modes(verbosity,calculation): + from ..pwscf_analyzer import PwscfAnalyzer, PwscfOutData + + fixture_path = ( + TEST_DIR/'test_pwscf_analyzer_files'/'qe_7_0'/verbosity/calculation + ) + analyzer = PwscfAnalyzer( + fixture_path, + 'pwscf.in', + 'pwscf.out', + analyze = True, + ) + out = analyzer.results_out + + kpoint_counts = { + 'scf' : 3, + 'nscf' : 4, + 'relax' : 6, + 'vc-relax' : 6, + } + band_counts = { + 'scf' : 4, + 'nscf' : 8, + 'relax' : 4, + 'vc-relax' : 4, + } + npoints = kpoint_counts[calculation] + nbands = band_counts[calculation] + + assert(analyzer.input.control.calculation==calculation) + assert(isinstance(out,PwscfOutData)) + assert(out.calculation==calculation) + assert(out.bands is not None) + assert(analyzer.results_xml is None) + if verbosity=='high': + assert(out.kpoints_cart.shape==(npoints,3)) + assert(out.kpoints_unit.shape==(npoints,3)) + assert(out.kweights.shape==(npoints,)) + assert(analyzer.kpoints('B').shape==(npoints,3)) + assert(analyzer.kweights().shape==(npoints,)) + else: + assert(out.kpoints_cart is None) + assert(out.kpoints_unit is None) + assert(out.kweights is None) + #end if + assert(analyzer.eigenvalues('Ha').shape==(npoints,nbands)) + if verbosity=='high': + assert(analyzer.occupations().shape==(npoints,nbands)) + else: + assert(analyzer.occupations() is None) + #end if + if calculation=='nscf': + assert('E' not in out) + assert('forces' not in out) + assert('stress' not in out) + with pytest.raises( + RuntimeError, + match=r'not supported for calculation "nscf"', + ): + analyzer.forces() + else: + nsteps = 1 if calculation=='scf' else 3 + assert(out.E is not None) + assert(out.forces.shape==(nsteps,2,3)) + assert(out.pressure is not None) + assert(out.stress is not None) + assert(analyzer.energy('Ry')==out.E) + assert(analyzer.forces('Ry/B').shape==(nsteps,2,3)) + assert(analyzer.stress('kbar').shape==(nsteps,3,3)) + assert(analyzer.pressure('kbar') is not None) + #end if + if calculation in {'relax','vc-relax'}: + assert(len(out.relax_structures)==3) + assert(out.relax_structures[2].positions.shape==(2,3)) + if calculation=='vc-relax': + assert(analyzer.relaxed_structure('B').pos.shape==(2,3)) + else: + assert('relax_structures' not in out) + #end if +#end def test_qe_7_0_calculation_modes + + +@pytest.mark.parametrize( + argnames='calculation', + argvalues=('bands','md','vc-md'), + ) +def test_unsupported_calculation_modes(calculation): from ..pwscf_analyzer import PwscfAnalyzer - scf_path = TEST_DIR / "test_pwscf_analyzer_files/scf_output" - relax_path = TEST_DIR / "test_pwscf_analyzer_files/relax_output" - nscf_path = TEST_DIR / "test_pwscf_analyzer_files/nscf_output" - - # scf w/o actual analysis - pa = PwscfAnalyzer(scf_path,'scf.in','scf.out') + fixture_path = ( + TEST_DIR/'test_pwscf_analyzer_files'/'qe_7_0'/'default'/calculation + ) + with pytest.raises( + RuntimeError, + match=r'PWSCF .* calculations are not supported', + ): + PwscfAnalyzer( + fixture_path, + 'pwscf.in', + 'pwscf.out', + analyze = True, + ) +#end def test_unsupported_calculation_modes + + +def test_quantity_accessors(): + import numpy as np - del pa.abspath - del pa.path + from ..pwscf_analyzer import PwscfAnalyzer - pa_ref = obj( - infile_name = 'scf.in', - outfile_name = 'scf.out', - pw2c_outfile_name = None, - info = obj( - md_only = False, - warn = False, - xml = False, - ), - input = obj( - atomic_positions = obj( - atoms = ['C','C','C','C','C','C','C','C','C','C','C','C','C','C','C'], - positions = array( - [[-0.08993686, -0.08993686, -0.08993686], - [ 3.46309801, 3.46309801, -0.08993686], - [ 5.05974172, 5.05974172, 1.70077347], - [-0.08993686, 3.46309801, 3.46309801], - [ 1.70077347, 5.05974172, 5.05974172], - [ 3.37014984, 6.7493336 , 3.37014983], - [ 5.05974172, 8.41870996, 5.05974172], - [ 3.46309801, -0.08993686, 3.46309801], - [ 5.05974172, 1.70077347, 5.05974172], - [ 6.7493336 , 3.37014984, 3.37014984], - [ 8.41870996, 5.05974172, 5.05974172], - [ 3.37014984, 3.37014984, 6.7493336 ], - [ 5.05974172, 5.05974172, 8.41870996], - [ 6.7493336 , 6.7493336 , 6.7493336 ], - [ 8.43290286, 8.43290286, 8.43290286]],dtype=float), - specifier = 'bohr', - ), - atomic_species = obj( - atoms = ['C'], - specifier = '', - masses = obj( - C = 12.011, - ), - pseudopotentials = obj( - C = 'C.BFD.upf', - ), - ), - cell_parameters = obj( - specifier = 'bohr', - vectors = array( - [[ 6.74632229, 6.74632229, 0. ], - [-0. , 6.74632229, 6.74632229], - [ 6.74632229, -0. , 6.74632229]],dtype=float), - ), - control = obj( - calculation = 'scf', - outdir = 'pwscf_output', - prefix = 'pwscf', - pseudo_dir = './', - verbosity = 'high', - tstress = True, - tprnfor = True, - ), - electrons = obj( - conv_thr = 1e-07, - ), - k_points = obj( - grid = array([2.,2.,2.],dtype=float), - shift = array([0.,0.,0.],dtype=float), - specifier = 'automatic', - ), - system = obj( - ecutwfc = 75.0, - ibrav = 0, - input_dft = 'lda', - nat = 15, - nspin = 1, - ntyp = 1, - tot_charge = 0.0, - ), - ), + fixture_root = TEST_DIR/'test_pwscf_analyzer_files'/'qe_7_0'/'high' + scf = PwscfAnalyzer( + fixture_root/'scf', + 'pwscf.in', + 'pwscf.out', + analyze = True, ) - - assert(object_eq(to_obj(pa),pa_ref)) - - input_read = deepcopy(pa.input) - - - # scf w/ full analysis - pa = PwscfAnalyzer(scf_path,'scf.in','scf.out',analyze=True) - - assert(object_eq(pa.input,input_read)) - - del pa.input - del pa.abspath - del pa.path - - # Note: band read is failing for spin unpolarized case. - # Test needed for spin polarized case w/ bands, then fix unpolarized. - pa_ref = obj( - E = -170.11048381, - Ef = 0.0, - cputime = 0.001175, - energies = array([-170.11048381],dtype=float), - fermi_energies = array([],dtype=float), - forces = array( - [[[-0.01852018, -0.01852018, -0.01852018], - [ 0.01852018, 0.01852018, -0.01852018], - [ 0. , 0. , -0.00189264], - [-0.01852018, 0.01852018, 0.01852018], - [-0.00189264, -0. , 0. ], - [ 0.00046488, -0.00046488, 0.00046488], - [-0. , 0.00189264, 0. ], - [ 0.01852018, -0.01852018, 0.01852018], - [ 0. , -0.00189264, -0. ], - [-0.00046488, 0.00046488, 0.00046488], - [ 0.00189264, 0. , 0. ], - [ 0.00046488, 0.00046488, -0.00046488], - [ 0. , -0. , 0.00189264], - [-0.00046488, -0.00046488, -0.00046488], - [-0. , 0. , 0. ]]],dtype=float), - infile_name = 'scf.in', - kpoints_cart = array( - [[ 0. , 0. , 0. ], - [-0.3535534, 0.3535534, -0.3535534], - [ 0. , 0. , -0.7071068]],dtype=float), - kpoints_unit = array([[ 0., 0. , 0. ], - [ 0., 0. , -0.5], - [ 0., -0.5, -0.5]],dtype=float), - kweights = array([0.25,1., 0.75],dtype=float), - max_forces = array([0.03207789],dtype=float), - outfile_name = 'scf.out', - pressure = -170.96, - pw2c_outfile_name = None, - stress = [[-0.00116217, 0.0, 0.0, -170.96, 0.0, 0.0], - [ 0.0, -0.00116217, -0.0, 0.0, -170.96, -0.0], - [ 0.0, 0.0, -0.00116217, 0.0, 0.0, -170.96]], - tot_forces = array([0.064343],dtype=float), - volume = 614.0889, - walltime = 0.00164444444444, - info = obj( - md_only = False, - warn = False, - xml = False, - ), - md_data = obj( - kinetic_energy = array([-170.96],dtype=float), - potential_energy = array([0.84951619],dtype=float), - pressure = array([-170.96],dtype=float), - temperature = array([0.],dtype=float), - time = array([0.],dtype=float), - total_energy = array([-170.11048381],dtype=float), - ), - md_stats = obj( - kinetic_energy = (-170.96, 0.0), - potential_energy = (0.8495161900000028, 0.0), - pressure = (-170.96, 0.0), - temperature = (0.0, 0.0), - time = (0.0, 0.0), - total_energy = (-170.11048381, 0.0), - ), + assert(np.isclose(scf.energy('Ha'),scf.energy('Ry')/2)) + assert(scf.kpoints('B').shape==(3,3)) + assert(scf.kweights().shape==(3,)) + assert(scf.eigenvalues('eV').shape==(3,4)) + assert(scf.occupations().shape==(3,4)) + assert(scf.forces('Ry/B').shape==(1,2,3)) + assert(scf.stress('kbar').shape==(1,3,3)) + assert(scf.pressure('kbar') is not None) + + input_fixture = TEST_DIR/'test_pwscf_analyzer_files'/'scf_output' + input_scf = PwscfAnalyzer( + input_fixture, + 'scf.in', + 'scf.out', + analyze = True, ) + assert(input_scf.initial_structure('A').units=='A') - assert(object_eq(to_obj(pa),pa_ref)) - - - # relax w/ full analysis - pa = PwscfAnalyzer(relax_path,'relax.in','relax.out',analyze=True) - - del pa.input - del pa.abspath - del pa.path - - pa_ref = obj( - E = -168.41267772, - Ef = 0.0, - cputime = 0.00186111111111, - energies = array([-168.38623938,-168.40640935,-168.41263281,-168.41267772],dtype=float), - fermi_energies = array([],dtype=float), - forces = array( - [[[-4.625982e-02, -4.625982e-02, -4.625982e-02], - [ 4.625982e-02, 4.625982e-02, -4.625982e-02], - [ 0.000000e+00, 0.000000e+00, 2.650527e-02], - [-4.625982e-02, 4.625982e-02, 4.625982e-02], - [ 2.650527e-02, 0.000000e+00, 0.000000e+00], - [-2.041270e-03, 2.041270e-03, -2.041270e-03], - [ 0.000000e+00, -2.650527e-02, 0.000000e+00], - [ 4.625982e-02, -4.625982e-02, 4.625982e-02], - [ 0.000000e+00, 2.650527e-02, 0.000000e+00], - [ 2.041270e-03, -2.041270e-03, -2.041270e-03], - [-2.650527e-02, -0.000000e+00, 0.000000e+00], - [-2.041270e-03, -2.041270e-03, 2.041270e-03], - [ 0.000000e+00, 0.000000e+00, -2.650527e-02], - [ 2.041270e-03, 2.041270e-03, 2.041270e-03], - [ 0.000000e+00, 0.000000e+00, 0.000000e+00]], - [[-2.192410e-02, -2.192410e-02, -2.192410e-02], - [ 2.192410e-02, 2.192410e-02, -2.192410e-02], - [ 0.000000e+00, 0.000000e+00, -1.131570e-02], - [-2.192410e-02, 2.192410e-02, 2.192410e-02], - [-1.131570e-02, 0.000000e+00, 0.000000e+00], - [ 1.693610e-03, -1.693610e-03, 1.693610e-03], - [ 0.000000e+00, 1.131570e-02, 0.000000e+00], - [ 2.192410e-02, -2.192410e-02, 2.192410e-02], - [ 0.000000e+00, -1.131570e-02, 0.000000e+00], - [-1.693610e-03, 1.693610e-03, 1.693610e-03], - [ 1.131570e-02, -0.000000e+00, 0.000000e+00], - [ 1.693610e-03, 1.693610e-03, -1.693610e-03], - [-0.000000e+00, 0.000000e+00, 1.131570e-02], - [-1.693610e-03, -1.693610e-03, -1.693610e-03], - [ 0.000000e+00, 0.000000e+00, 0.000000e+00]], - [[ 5.327200e-04, 5.327200e-04, 5.327200e-04], - [-5.327200e-04, -5.327200e-04, 5.327200e-04], - [ 0.000000e+00, 0.000000e+00, -1.372200e-03], - [ 5.327200e-04, -5.327200e-04, -5.327200e-04], - [-1.372200e-03, -0.000000e+00, 0.000000e+00], - [-3.131240e-03, 3.131240e-03, -3.131240e-03], - [ 0.000000e+00, 1.372200e-03, -0.000000e+00], - [-5.327200e-04, 5.327200e-04, -5.327200e-04], - [-0.000000e+00, -1.372200e-03, 0.000000e+00], - [ 3.131240e-03, -3.131240e-03, -3.131240e-03], - [ 1.372200e-03, 0.000000e+00, -0.000000e+00], - [-3.131240e-03, -3.131240e-03, 3.131240e-03], - [ 0.000000e+00, 0.000000e+00, 1.372200e-03], - [ 3.131240e-03, 3.131240e-03, 3.131240e-03], - [ 0.000000e+00, 0.000000e+00, 0.000000e+00]], - [[ 6.653000e-05, 6.653000e-05, 6.653000e-05], - [-6.653000e-05, -6.653000e-05, 6.653000e-05], - [ 0.000000e+00, 0.000000e+00, -4.582100e-04], - [ 6.653000e-05, -6.653000e-05, -6.653000e-05], - [-4.582100e-04, 0.000000e+00, 0.000000e+00], - [ 8.294900e-04, -8.294900e-04, 8.294900e-04], - [ 0.000000e+00, 4.582100e-04, 0.000000e+00], - [-6.653000e-05, 6.653000e-05, -6.653000e-05], - [ 0.000000e+00, -4.582100e-04, 0.000000e+00], - [-8.294900e-04, 8.294900e-04, 8.294900e-04], - [ 4.582100e-04, 0.000000e+00, -0.000000e+00], - [ 8.294900e-04, 8.294900e-04, -8.294900e-04], - [ 0.000000e+00, 0.000000e+00, 4.582100e-04], - [-8.294900e-04, -8.294900e-04, -8.294900e-04], - [ 0.000000e+00, 0.000000e+00, 0.000000e+00]]],dtype=float), - infile_name = 'relax.in', - max_forces = array([0.08012436,0.03797366,0.00542347,0.00143672],dtype=float), - outfile_name = 'relax.out', - pressure = 0.0, - pw2c_outfile_name = None, - stress = [], - tot_forces = array([],dtype=float), - volume = 614.0889, - walltime = 0.00251388888889, - info = obj( - md_only = False, - warn = False, - xml = False, - ), - structures = obj({ - 0 : obj( - atoms = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'], - positions = array( - [[-0.04625982, -0.04625982, -0.04625982], - [ 3.41942097, 3.41942097, -0.04625982], - [ 5.05974172, 5.05974172, 1.71308584], - [-0.04625982, 3.41942097, 3.41942097], - [ 1.71308584, 5.05974172, 5.05974172], - [ 3.37111988, 6.74836356, 3.37111987], - [ 5.05974172, 8.40639759, 5.05974172], - [ 3.41942097, -0.04625982, 3.41942097], - [ 5.05974172, 1.71308584, 5.05974172], - [ 6.74836356, 3.37111988, 3.37111988], - [ 8.40639759, 5.05974172, 5.05974172], - [ 3.37111988, 3.37111988, 6.74836356], - [ 5.05974172, 5.05974172, 8.40639759], - [ 6.74836356, 6.74836356, 6.74836356], - [ 8.43290286, 8.43290286, 8.43290286]], - dtype=float), - ), - 1 : obj( - atoms = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'], - positions = array( - [[-0.09055704, -0.09055704, -0.09055704], - [ 3.46371819, 3.46371819, -0.09055704], - [ 5.05974172, 5.05974172, 1.70201536], - [-0.09055704, 3.46371819, 3.46371819], - [ 1.70201536, 5.05974172, 5.05974172], - [ 3.37322753, 6.74625591, 3.37322752], - [ 5.05974172, 8.41746807, 5.05974172], - [ 3.46371819, -0.09055704, 3.46371819], - [ 5.05974172, 1.70201536, 5.05974172], - [ 6.74625591, 3.37322753, 3.37322753], - [ 8.41746807, 5.05974172, 5.05974172], - [ 3.37322753, 3.37322753, 6.74625591], - [ 5.05974172, 5.05974172, 8.41746807], - [ 6.74625591, 6.74625591, 6.74625591], - [ 8.43290286, 8.43290286, 8.43290286]], - dtype=float), - ), - 2 : obj( - atoms = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'], - positions = array( - [[-0.08993686, -0.08993686, -0.08993686], - [ 3.46309801, 3.46309801, -0.08993686], - [ 5.05974172, 5.05974172, 1.70077347], - [-0.08993686, 3.46309801, 3.46309801], - [ 1.70077347, 5.05974172, 5.05974172], - [ 3.37014984, 6.7493336 , 3.37014983], - [ 5.05974172, 8.41870996, 5.05974172], - [ 3.46309801, -0.08993686, 3.46309801], - [ 5.05974172, 1.70077347, 5.05974172], - [ 6.7493336 , 3.37014984, 3.37014984], - [ 8.41870996, 5.05974172, 5.05974172], - [ 3.37014984, 3.37014984, 6.7493336 ], - [ 5.05974172, 5.05974172, 8.41870996], - [ 6.7493336 , 6.7493336 , 6.7493336 ], - [ 8.43290286, 8.43290286, 8.43290286]], - dtype=float), - ), - 3 : obj( - atoms = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'], - positions = array( - [[-0.08993686, -0.08993686, -0.08993686], - [ 3.46309801, 3.46309801, -0.08993686], - [ 5.05974172, 5.05974172, 1.70077347], - [-0.08993686, 3.46309801, 3.46309801], - [ 1.70077347, 5.05974172, 5.05974172], - [ 3.37014984, 6.7493336 , 3.37014983], - [ 5.05974172, 8.41870996, 5.05974172], - [ 3.46309801, -0.08993686, 3.46309801], - [ 5.05974172, 1.70077347, 5.05974172], - [ 6.7493336 , 3.37014984, 3.37014984], - [ 8.41870996, 5.05974172, 5.05974172], - [ 3.37014984, 3.37014984, 6.7493336 ], - [ 5.05974172, 5.05974172, 8.41870996], - [ 6.7493336 , 6.7493336 , 6.7493336 ], - [ 8.43290286, 8.43290286, 8.43290286]], - dtype=float), - ), - }), + nscf = PwscfAnalyzer( + fixture_root/'nscf', + 'pwscf.in', + 'pwscf.out', + analyze = True, ) - - assert(object_eq(to_obj(pa),pa_ref)) - - - # nscf w/o actual analysis - pa = PwscfAnalyzer(nscf_path,'nscf.in','nscf.out') - - del pa.abspath - del pa.path - - pa_ref = obj( - infile_name = 'nscf.in', - outfile_name = 'nscf.out', - pw2c_outfile_name = None, - info = obj( - md_only = False, - warn = False, - xml = False, - ), - input = obj( - atomic_positions = obj( - atoms = ['Sr', 'Co', 'O', 'O', 'O'], - positions = array( - [[ 0. , 0. , 0. ], - [ 0. , -1.06131318, 6.18578654], - [ 0. , -3.62354986, 3.62354986], - [-2.56223668, 0.75046175, 4.37401161], - [ 2.56223668, 0.75046175, 4.37401161]],dtype=float), - specifier = 'alat', - ), - atomic_species = obj( - atoms = ['Co', 'O', 'Sr'], - specifier = '', - masses = obj( - Co = 58.933, - O = 15.999, - Sr = 87.956, - ), - pseudopotentials = obj( - Co = 'Co.opt.upf', - O = 'O.opt.upf', - Sr = 'Sr.opt.upf', - ), - ), - cell_parameters = obj( - specifier = 'alat', - vectors = array( - [[-5.12447336, -3.62354986, 3.62354986], - [ 5.12447336, -3.62354986, 3.62354986], - [ 0. , 5.12447336, 5.12447336]],dtype=float), - ), - control = obj( - calculation = 'nscf', - outdir = 'pwscf_output', - prefix = 'pwscf', - pseudo_dir = './', - tprnfor = True, - tstress = True, - verbosity = 'high', - wf_collect = True, - ), - electrons = obj( - conv_thr = 1e-08, - electron_maxstep = 1000, - mixing_beta = 0.15, - mixing_mode = 'local-TF', - ), - k_points = obj( - kpoints = array( - [[ 0. , 0. , 0. ], - [-0. , 0.5, -0. ], - [ 0.5, 0.5, -0. ], - [ 0.5, 0.5, 0.5]],dtype=float), - nkpoints = 4, - specifier = 'crystal', - weights = array([1., 1., 1., 1.],dtype=float), - ), - system = obj( - degauss = 0.001, - ecutrho = 1750.0, - ecutwfc = 350.0, - ibrav = 0, - input_dft = 'lda', - lda_plus_u = True, - nat = 5, - nbnd = 30, - nosym = True, - nspin = 2, - ntyp = 3, - occupations = 'smearing', - smearing = 'fermi-dirac', - tot_charge = 0.0, - celldm = obj({ - 1 : 1.0, - }), - hubbard_u = obj({ - 1 : 1.0, - }), - starting_magnetization = obj({ - 1 : 1.0, - }), - ), - ), + assert(nscf.energy() is None) + assert(nscf.Ef() is None) + assert(nscf.Evbm() is not None) + assert(nscf.Ecbm() is not None) + assert(nscf.band_gap() is not None) + assert(not nscf.fractional_occs()) + with pytest.raises( + RuntimeError, + match=r'not supported for calculation "nscf"', + ): + nscf.forces() + with pytest.raises( + RuntimeError, + match=r'not supported for calculation "nscf"', + ): + nscf.relaxed_structure() + with pytest.raises( + ValueError, + match=r'energy units must be one of', + ): + nscf.energy('invalid') + with pytest.raises( + ValueError, + match=r'kpoints units must be one of', + ): + nscf.kpoints('invalid') + with pytest.raises( + ValueError, + match=r'eigenvalues units must be one of', + ): + nscf.eigenvalues('invalid') + + fermi_fixture = TEST_DIR/'test_pwscf_analyzer_files'/'nscf_output' + fermi_nscf = PwscfAnalyzer( + fermi_fixture, + 'nscf.in', + 'nscf.out', + analyze = True, ) + assert(fermi_nscf.results_out.fermi_energies.shape==(1,)) +#end def test_quantity_accessors - assert(object_eq(to_obj(pa),pa_ref)) - - input_read = deepcopy(pa.input) - - # nscf w/ analysis - pa = PwscfAnalyzer(nscf_path,'nscf.in','nscf.out',analyze=True) - - assert(object_eq(pa.input,input_read)) - - del pa.input - del pa.abspath - del pa.path - - pa_ref = obj( - E = 0.0, - Ef = 10.1198, - cputime = 0.076025, - energies = array([],dtype=float), - fermi_energies = array([10.1198],dtype=float), - infile_name = 'nscf.in', - kpoints_cart = array( - [[ 0. , 0. , 0. ], - [ 0.0487855, -0.0344966, 0.0344966], - [ 0. , -0.0689931, 0.0689931], - [ 0. , -0.0202076, 0.1177786]],dtype=float), - kpoints_unit = array( - [[0. , 0. , 0. ], - [0. , 0.5, 0. ], - [0.5, 0.5, 0. ], - [0.5, 0.5, 0.5]],dtype=float), - kweights = array([0.0041667, 0.0041667, 0.0041667, 0.0041667],dtype=float), - outfile_name = 'nscf.out', - pressure = 0.0, - pw2c_outfile_name = None, - stress = [], - volume = 380.621, - walltime = 0.09731666666666666, - info = obj( - md_only = False, - warn = False, - xml = False, - ), - bands = obj( - electronic_structure = 'insulating', - vbm = obj( - band_number = 24, - energy = 10.1131, - index = 1, - kpoint_2pi_alat = array([ 0.0487855, -0.0344966, 0.0344966],dtype=float), - kpoint_rel = array([0., 0.5, 0. ],dtype=float), - pol = 'up', - ), - cbm = obj( - band_number = 23, - energy = 10.159, - index = 0, - kpoint_2pi_alat = array([0., 0., 0.],dtype=float), - kpoint_rel = array([0., 0., 0.],dtype=float), - pol = 'down', - ), - direct_gap = obj( - energy = 0.5689999999999991, - index = 2, - kpoint_2pi_alat = array([ 0., -0.0689931, 0.0689931],dtype=float), - kpoint_rel = array([0.5, 0.5, 0. ],dtype=float), - pol = ['up', 'down'], - ), - indirect_gap = obj( - energy = 0.046, - kpoints = obj( - cbm = obj( - band_number = 23, - energy = 10.159, - index = 0, - kpoint_2pi_alat = array([0., 0., 0.],dtype=float), - kpoint_rel = array([0., 0., 0.],dtype=float), - pol = 'down', - ), - vbm = obj( - band_number = 24, - energy = 10.1131, - index = 1, - kpoint_2pi_alat = array([ 0.0487855, -0.0344966, 0.0344966],dtype=float), - kpoint_rel = array([0., 0.5, 0. ],dtype=float), - pol = 'up', - ), - ), - ), - up = obj({ - 0 : obj( - eigs = array( - [-86.6481, -50.4218, -50.4218, -50.4218, -22.2273, -8.1615, -6.5642, -6.5642, - -4.3768, -4.3768, -4.3768, 5.6456, 5.6456, 5.6456, 6.1126, 6.1126, - 6.1126, 7.3099, 7.3099, 8.4104, 8.4104, 8.4104, 9.1291, 9.1291, - 9.1291, 15.3662, 15.3662, 16.3166, 18.0967, 18.0967],dtype=float), - index = 0, - kpoint_2pi_alat = array([0., 0., 0.],dtype=float), - kpoint_rel = array([0., 0., 0.],dtype=float), - occs = array([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., - 1., 1., 1., 1., 1., 1., 1., 1., 1., - 1., 0., 0., 0., 0., 0.],dtype=float), - pol = 'up', - ), - 1 : obj( - eigs = array( - [-86.6481, -50.4228, -50.4217, -50.4217, -22.1938, -8.2033, -6.8047, -6.5167, - -4.2982, -4.2982, -3.7851, 3.4922, 5.4009, 5.4009, 5.684 , 5.684 , - 6.1333, 7.0502, 7.3176, 7.5721, 8.602 , 8.602 , 9.1755, 9.1755, - 10.1131, 17.3214, 17.5708, 18.3183, 19.7307, 19.7307],dtype=float), - index = 1, - kpoint_2pi_alat = array([ 0.0487855, -0.0344966, 0.0344966],dtype=float), - kpoint_rel = array([0., 0.5, 0. ],dtype=float), - occs = array( - [1., 1., 1., 1., 1., 1., 1., 1., 1., 1., - 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., - 1., 1., 1., 1., 0.6219, 0., 0., 0., 0., 0.],dtype=float), - pol = 'up', - ), - 2 : obj( - eigs = array( - [-86.6481, -50.4227, -50.4227, -50.4216, -22.1654, -7.1894, -7.1894, -7.1664, - -4.2194, -4.0301, -4.0301, 3.275 , 3.6075, 4.0541, 5.1708, 5.1708, - 6.5471, 8.0257, 8.0257, 8.2978, 8.5616, 8.8243, 8.8243, 9.5042, - 12.3636, 18.1392, 18.3196, 19.7474, 19.7474, 20.6336],dtype=float), - index = 2, - kpoint_2pi_alat = array([ 0., -0.0689931, 0.0689931],dtype=float), - kpoint_rel = array([0.5, 0.5, 0. ],dtype=float), - occs = array([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., - 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., - 0., 0., 0., 0., 0., 0.],dtype=float), - pol = 'up', - ), - 3 : obj( - eigs = array( - [-86.6481, -50.4226, -50.4226, -50.4226, -22.1402, -6.7619, -6.7619, -6.7619, - -4.7105, -4.7105, -4.7105, 3.0227, 3.618 , 3.618 , 4.709 , 4.709 , - 4.709 , 8.8386, 8.8386, 8.8386, 9.5927, 9.5927, 9.5927, 12.3737, - 12.3737, 17.0409, 17.0409, 17.0409, 20.0775, 20.0775],dtype=float), - index = 3, - kpoint_2pi_alat = array([ 0., -0.0202076, 0.1177786],dtype=float), - kpoint_rel = array([0.5, 0.5, 0.5],dtype=float), - occs = array([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., - 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 0., - 0., 0., 0., 0., 0., 0.],dtype=float), - pol = 'up', - ), - }), - down = obj({ - 0 : obj( - eigs = array( - [-83.7428, -47.627 , -47.627 , -47.627 , -22.2142, -7.8414, -6.1549, -6.1549, - -4.359 , -4.359 , -4.359 , 5.9202, 5.9202, 5.9202, 8.7802, 8.7802, - 8.7802, 8.8094, 8.8094, 8.8094, 9.4806, 9.4806, 9.4806, 10.159 , - 10.159 , 15.4284, 15.4284, 16.4943, 18.2226, 18.2226],dtype=float), - index = 0, - kpoint_2pi_alat = array([0., 0., 0.],dtype=float), - kpoint_rel = array([0., 0., 0.],dtype=float), - occs = array( - [1. , 1. , 1. , 1. , 1. , 1. , 1. , 1. , 1. , 1. , 1. , 1., - 1. , 1. , 1. , 1. , 1. , 1. , 1. , 1. , 1. , 1. , 1. , 0.053, - 0.053, 0. , 0. , 0. , 0. , 0. ],dtype=float), - pol = 'down', - ), - 1 : obj( - eigs = array( - [-83.7428, -47.6283, -47.6269, -47.6269, -22.1812, -7.915 , -6.4635, -6.1049, - -4.2816, -4.2816, -3.7107, 4.6303, 5.9542, 5.9542, 7.0588, 7.0588, - 7.3901, 7.9093, 8.8232, 8.9427, 8.9427, 10.1687, 10.6939, 10.6939, - 12.1453, 17.4719, 17.6798, 18.3438, 19.8424, 19.8424],dtype=float), - index = 1, - kpoint_2pi_alat = array([ 0.0487855, -0.0344966, 0.0344966],dtype=float), - kpoint_rel = array([0., 0.5, 0. ],dtype=float), - occs = array( - [1. , 1. , 1. , 1. , 1. , 1. , 1. , 1. , 1. , 1., - 1. , 1. , 1. , 1. , 1. , 1. , 1. , 1. , 1. , 1., - 1. , 0.0268, 0. , 0. , 0. , 0. , 0. , 0. , 0. , 0. ],dtype=float), - pol = 'down', - ), - 2 : obj( - eigs = array( - [-83.7428, -47.6282, -47.6282, -47.6268, -22.1532, -6.905 , -6.905 , -6.7976, - -4.2063, -3.9506, -3.9506, 4.0076, 4.9912, 5.0889, 6.6171, 6.6171, - 6.7985, 8.3962, 8.3962, 9.935 , 10.504 , 10.5336, 10.5336, 10.984 , - 14.1185, 18.2049, 18.4398, 19.8756, 19.8756, 20.6738],dtype=float), - index = 2, - kpoint_2pi_alat = array([ 0. , -0.0689931, 0.0689931],dtype=float), - kpoint_rel = array([0.5, 0.5, 0. ],dtype=float), - occs = array([1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 0., 0., 0., 0., - 0., 0., 0., 0., 0., 0.],dtype=float), - pol = 'down', - ), - 3 : obj( - eigs = array( - [-83.7428, -47.6281, -47.6281, -47.6281, -22.1282, -6.418 , -6.418 , -6.418 , - -4.6851, -4.6851, -4.6851, 3.2996, 5.1034, 5.1034, 5.9255, 5.9255, - 5.9255, 10.0318, 10.0318, 10.0318, 10.8041, 10.8041, 10.8041, 14.1246, - 14.1246, 17.1249, 17.1249, 17.1249, 20.1029, 20.1029],dtype=float), - index = 3, - kpoint_2pi_alat = array([ 0., -0.0202076, 0.1177786],dtype=float), - kpoint_rel = array([0.5, 0.5, 0.5],dtype=float), - occs = array( - [1. , 1. , 1. , 1. , 1. , 1. , 1. , 1. , 1. , 1. , - 1. , 1. , 1. , 1. , 1. , 1. , 1. , 0.9985, 0.9985, 0.9985, - 0. , 0. , 0. , 0. , 0. , 0. , 0. , 0. , 0. , 0. ],dtype=float), - pol = 'down', - ), - }), - ), - ) - assert(object_eq(to_obj(pa),pa_ref)) +def test_legacy_xml(tmp_path,monkeypatch): + from .. import pwscf_analyzer as pa_module + from ..developer import obj + from ..pwscf_analyzer import PwscfAnalyzer -#end def test_analyze + savedir = tmp_path/'pwscf.save' + savedir.mkdir() + datafile = savedir/'data-file.xml' + eigfile = savedir/'eigenval.xml' + datafile.write_text('') + eigfile.write_text('') + + data = obj(root=obj(eigenvalues=obj(k_point=obj({ + 1:obj( + k_point_coords = [0.0,0.0,0.0], + weight = 1.0, + datafile = obj({1:obj(iotk_link='eigenval.xml')}), + ), + })))) + eigenvalues = obj(root=obj( + units_for_energies = obj(units='Hartree'), + eigenvalues = [-0.5,0.5], + occupations = [1.0,0.0], + )) + + def read_qexml(filepath): + return data if str(filepath).endswith('data-file.xml') else eigenvalues + #end def read_qexml + + monkeypatch.setattr(pa_module,'read_qexml',read_qexml) + analyzer = PwscfAnalyzer() + analyzer.path = str(tmp_path) + analyzer.input = obj(control=obj(outdir='.',prefix='pwscf')) + analyzer.results_xml = None + analyzer.analyze_xml() + + assert(analyzer.results_xml is not None) + assert(analyzer.results_xml.data is data) + assert(analyzer.results_xml.kpoints[1].weight==1.0) + assert(analyzer.results_xml.kpoints[1].up.units=='Ha') + assert(analyzer.results_xml.kpoints[1].up.eigenvalues==[-0.5,0.5]) +#end def test_legacy_xml diff --git a/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/default/bands/pwscf.in b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/default/bands/pwscf.in new file mode 100644 index 0000000000..2ecdb6be57 --- /dev/null +++ b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/default/bands/pwscf.in @@ -0,0 +1,38 @@ +&CONTROL + calculation = 'bands' + verbosity = 'default' + restart_mode = 'from_scratch' + prefix = 'carbon' + outdir = './tmp' + pseudo_dir = '/home/j1k/repositories/quantum_espresso/q-e-qe-7.6/pseudo' + tstress = .true. + tprnfor = .true. +/ +&SYSTEM + ibrav = 2 + celldm(1) = 6.80 + nat = 2 + ntyp = 1 + ecutwfc = 25.0 + ecutrho = 100.0 + occupations = 'fixed' + nbnd = 8 +/ +&ELECTRONS + conv_thr = 1.0d-8 + mixing_beta = 0.5 + diagonalization = 'david' + startingpot = 'file' + startingwfc = 'atomic+random' +/ +ATOMIC_SPECIES + C 12.0107 C.UPF +ATOMIC_POSITIONS crystal + C 0.000 0.000 0.000 + C 0.250 0.250 0.250 +K_POINTS crystal_b + 4 + 0.000 0.000 0.000 8 + 0.000 0.500 0.500 8 + 0.500 0.500 0.500 8 + 0.000 0.000 0.000 1 diff --git a/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/default/bands/pwscf.out b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/default/bands/pwscf.out new file mode 100644 index 0000000000..88c996f9a3 --- /dev/null +++ b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/default/bands/pwscf.out @@ -0,0 +1,282 @@ + + Program PWSCF v.7.0 starts on 27Aug2026 at 16: 5:34 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 1 processors + + MPI processes distributed on 1 nodes + 10787 MiB available memory on the printing compute node when the environment starts + + Reading input from pwscf.in + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + + Atomic positions and unit cell read from directory: + ./tmp/carbon.save/ + Atomic positions from file used, from input discarded + + file C.UPF: wavefunction(s) 3d renormalized + + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + G-vector sticks info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Sum 163 163 55 1363 1363 283 + + Using Slab Decomposition + + + + bravais-lattice index = 2 + lattice parameter (alat) = 6.8000 a.u. + unit-cell volume = 78.6080 (a.u.)^3 + number of atoms/cell = 2 + number of atomic types = 1 + number of electrons = 8.00 + number of Kohn-Sham states= 8 + kinetic-energy cutoff = 25.0000 Ry + charge density cutoff = 100.0000 Ry + Exchange-correlation= SLA PZ NOGX NOGC + ( 1 1 0 0 0 0 0) + + celldm(1)= 6.800000 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( -0.500000 0.000000 0.500000 ) + a(2) = ( 0.000000 0.500000 0.500000 ) + a(3) = ( -0.500000 0.500000 0.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -1.000000 -1.000000 1.000000 ) + b(2) = ( 1.000000 1.000000 1.000000 ) + b(3) = ( -1.000000 1.000000 -1.000000 ) + + + PseudoPot. # 1 for C read from file: + /home/j1k/repositories/quantum_espresso/q-e-qe-7.6/pseudo/C.UPF + MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53 + Pseudo is Norm-conserving, Zval = 4.0 + Generated by new atomic code, or converted to UPF format + Using radial grid of 461 points, 2 beta functions with: + l(1) = 0 + l(2) = 1 + + atomic species valence mass pseudopotential + C 4.00 12.01070 C ( 1.00) + + 48 Sym. Ops., with inversion, found (24 have fractional translation) + + + + Cartesian axes + + site n. atom positions (alat units) + 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 C tau( 2) = ( -0.2500000 0.2500000 0.2500000 ) + + number of k points= 25 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0800000 + k( 2) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0800000 + k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0800000 + k( 4) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0800000 + k( 5) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0800000 + k( 6) = ( 0.0000000 0.6250000 0.0000000), wk = 0.0800000 + k( 7) = ( 0.0000000 0.7500000 0.0000000), wk = 0.0800000 + k( 8) = ( 0.0000000 0.8750000 0.0000000), wk = 0.0800000 + k( 9) = ( 0.0000000 1.0000000 0.0000000), wk = 0.0800000 + k( 10) = ( -0.0625000 0.9375000 0.0625000), wk = 0.0800000 + k( 11) = ( -0.1250000 0.8750000 0.1250000), wk = 0.0800000 + k( 12) = ( -0.1875000 0.8125000 0.1875000), wk = 0.0800000 + k( 13) = ( -0.2500000 0.7500000 0.2500000), wk = 0.0800000 + k( 14) = ( -0.3125000 0.6875000 0.3125000), wk = 0.0800000 + k( 15) = ( -0.3750000 0.6250000 0.3750000), wk = 0.0800000 + k( 16) = ( -0.4375000 0.5625000 0.4375000), wk = 0.0800000 + k( 17) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0800000 + k( 18) = ( -0.4375000 0.4375000 0.4375000), wk = 0.0800000 + k( 19) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0800000 + k( 20) = ( -0.3125000 0.3125000 0.3125000), wk = 0.0800000 + k( 21) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0800000 + k( 22) = ( -0.1875000 0.1875000 0.1875000), wk = 0.0800000 + k( 23) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0800000 + k( 24) = ( -0.0625000 0.0625000 0.0625000), wk = 0.0800000 + k( 25) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0800000 + + Dense grid: 1363 G-vectors FFT dimensions: ( 16, 16, 16) + + Estimated max dynamical RAM per process > 0.67 MB + + The potential is recalculated from file : + ./tmp/carbon.save/charge-density + + Starting wfcs are 18 randomized atomic wfcs + + Band Structure Calculation + Davidson diagonalization with overlap + + ethr = 1.25E-10, avg # of iterations = 13.2 + + total cpu time spent up to now is 0.5 secs + + End of band structure calculation + + k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev): + + -8.2471 13.4732 13.4732 13.4732 18.8447 18.8447 18.8447 25.5232 + + k = 0.0000 0.1250 0.0000 ( 169 PWs) bands (ev): + + -8.1009 12.9011 12.9011 13.0930 18.6944 19.5488 19.5488 25.6854 + + k = 0.0000 0.2500 0.0000 ( 165 PWs) bands (ev): + + -7.6630 11.7113 11.7113 12.1747 18.4123 21.1448 21.1448 25.7683 + + k = 0.0000 0.3750 0.0000 ( 165 PWs) bands (ev): + + -6.9528 10.4751 10.4751 10.6872 17.8760 22.9959 22.9959 24.7895 + + k = 0.0000 0.5000 0.0000 ( 165 PWs) bands (ev): + + -5.9511 8.8522 9.3293 9.3293 17.3995 22.8914 24.9783 24.9783 + + k = 0.0000 0.6250 0.0000 ( 170 PWs) bands (ev): + + -4.7077 6.7489 8.3891 8.3891 17.1303 20.9031 26.8694 26.8694 + + k = 0.0000 0.7500 0.0000 ( 170 PWs) bands (ev): + + -3.1868 4.6255 7.7045 7.7045 16.9622 19.3584 28.6079 28.6079 + + k = 0.0000 0.8750 0.0000 ( 162 PWs) bands (ev): + + -1.4333 2.5159 7.3397 7.3397 17.0704 18.2331 30.2389 30.2389 + + k = 0.0000 1.0000 0.0000 ( 174 PWs) bands (ev): + + 0.4384 0.4384 7.1335 7.1335 17.4489 17.4489 30.5877 30.5877 + + k =-0.0625 0.9375 0.0625 ( 168 PWs) bands (ev): + + -0.4247 1.4833 6.8282 7.2417 17.4411 18.1774 30.1990 30.3405 + + k =-0.1250 0.8750 0.1250 ( 168 PWs) bands (ev): + + -1.2108 2.5373 6.0636 7.5228 17.7304 19.7682 29.3113 29.3892 + + k =-0.1875 0.8125 0.1875 ( 168 PWs) bands (ev): + + -1.8071 3.0587 5.7319 7.9754 18.2337 21.9268 27.9069 28.0388 + + k =-0.2500 0.7500 0.2500 ( 171 PWs) bands (ev): + + -2.2218 2.4692 6.5797 8.5797 18.8671 24.3025 26.1489 26.4044 + + k =-0.3125 0.6875 0.3125 ( 166 PWs) bands (ev): + + -2.4415 1.5695 7.9449 9.2838 19.7408 24.5719 24.6682 26.6824 + + k =-0.3750 0.6250 0.3750 ( 166 PWs) bands (ev): + + -2.5354 0.7217 9.2732 10.0352 20.6064 23.0795 23.0995 28.2312 + + k =-0.4375 0.5625 0.4375 ( 166 PWs) bands (ev): + + -2.5171 0.1131 10.3705 10.5643 21.3136 21.9317 22.0405 28.5734 + + k =-0.5000 0.5000 0.5000 ( 168 PWs) bands (ev): + + -2.4917 -0.1196 10.7715 10.7715 21.3884 21.6516 21.6516 28.4985 + + k =-0.4375 0.4375 0.4375 ( 162 PWs) bands (ev): + + -3.2538 0.8618 10.8525 10.8525 21.3870 21.7456 21.7456 28.4943 + + k =-0.3750 0.3750 0.3750 ( 162 PWs) bands (ev): + + -4.4704 2.6230 11.0577 11.0577 21.3439 21.7083 21.7083 28.3517 + + k =-0.3125 0.3125 0.3125 ( 159 PWs) bands (ev): + + -5.5709 4.6625 11.3203 11.3203 21.2341 21.5435 21.5435 28.3291 + + k =-0.2500 0.2500 0.2500 ( 162 PWs) bands (ev): + + -6.5248 6.7818 11.7622 11.7622 21.0071 21.1678 21.1678 27.6361 + + k =-0.1875 0.1875 0.1875 ( 168 PWs) bands (ev): + + -7.2764 8.8668 12.2756 12.2756 20.4375 20.4375 20.6904 26.8199 + + k =-0.1250 0.1250 0.1250 ( 168 PWs) bands (ev): + + -7.8090 10.9924 12.8131 12.8131 19.7285 19.7285 20.0359 26.1112 + + k =-0.0625 0.0625 0.0625 ( 169 PWs) bands (ev): + + -8.1375 12.6978 13.2803 13.2803 19.1006 19.1006 19.2789 25.6706 + + k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev): + + -8.2471 13.4732 13.4732 13.4732 18.8447 18.8447 18.8447 25.5232 + + Writing all to output data dir ./tmp/carbon.save/ + + init_run : 0.05s CPU 0.05s WALL ( 1 calls) + electrons : 0.32s CPU 0.35s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) + potinit : 0.00s CPU 0.00s WALL ( 1 calls) + hinit0 : 0.05s CPU 0.05s WALL ( 1 calls) + + Called by electrons: + c_bands : 0.32s CPU 0.35s WALL ( 1 calls) + v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) + + Called by c_bands: + init_us_2 : 0.00s CPU 0.00s WALL ( 25 calls) + init_us_2:cp : 0.00s CPU 0.00s WALL ( 25 calls) + cegterg : 0.26s CPU 0.27s WALL ( 25 calls) + + Called by *egterg: + cdiaghg : 0.05s CPU 0.06s WALL ( 354 calls) + h_psi : 0.21s CPU 0.22s WALL ( 379 calls) + g_psi : 0.00s CPU 0.00s WALL ( 329 calls) + + Called by h_psi: + h_psi:calbec : 0.01s CPU 0.01s WALL ( 379 calls) + vloc_psi : 0.19s CPU 0.21s WALL ( 379 calls) + add_vuspsi : 0.00s CPU 0.01s WALL ( 379 calls) + + General routines + calbec : 0.01s CPU 0.01s WALL ( 379 calls) + fft : 0.03s CPU 0.03s WALL ( 3 calls) + fftw : 0.16s CPU 0.17s WALL ( 5092 calls) + davcio : 0.00s CPU 0.00s WALL ( 50 calls) + + Parallel routines + + PWSCF : 0.53s CPU 0.58s WALL + + + This run was terminated on: 16: 5:35 27Aug2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/default/bands/tmp/carbon.save/data-file-schema.xml b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/default/bands/tmp/carbon.save/data-file-schema.xml new file mode 100644 index 0000000000..629d08e0a6 --- /dev/null +++ b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/default/bands/tmp/carbon.save/data-file-schema.xml @@ -0,0 +1,1301 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+ + + 4.055999999999282e-3 + 4.307508468627930e-3 + + + 1.175200000000076e-2 + 1.256442070007324e-2 + + + 4.994600000000105e-2 + 5.287599563598633e-2 + + + 1.201399999999953e-2 + 1.266503334045410e-2 + + + 1.126999999999989e-3 + 1.461982727050781e-3 + + + 1.000000000028756e-6 + 9.536743164062500e-7 + + + + diff --git a/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/default/md/pwscf.in b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/default/md/pwscf.in new file mode 100644 index 0000000000..dc384d56a7 --- /dev/null +++ b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/default/md/pwscf.in @@ -0,0 +1,40 @@ +&CONTROL + calculation = 'md' + verbosity = 'default' + restart_mode = 'from_scratch' + prefix = 'carbon_md' + outdir = './tmp' + pseudo_dir = '/home/j1k/repositories/quantum_espresso/q-e-qe-7.6/pseudo' + tstress = .true. + tprnfor = .true. + nstep = 3 + dt = 5.0 +/ +&SYSTEM + ibrav = 2 + celldm(1) = 6.80 + nat = 2 + ntyp = 1 + ecutwfc = 25.0 + ecutrho = 100.0 + occupations = 'fixed' + nosym = .true. + noinv = .true. +/ +&ELECTRONS + conv_thr = 1.0d-8 + mixing_beta = 0.5 + diagonalization = 'david' +/ +&IONS + ion_dynamics = 'verlet' + ion_temperature = 'initial' + tempw = 300.0 +/ +ATOMIC_SPECIES + C 12.0107 C.UPF +ATOMIC_POSITIONS crystal + C 0.000 0.000 0.000 + C 0.255 0.245 0.250 +K_POINTS automatic + 2 2 2 0 0 0 diff --git a/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/default/md/pwscf.out b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/default/md/pwscf.out new file mode 100644 index 0000000000..953c75471c --- /dev/null +++ b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/default/md/pwscf.out @@ -0,0 +1,560 @@ + + Program PWSCF v.7.0 starts on 27Aug2026 at 16: 5:40 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 1 processors + + MPI processes distributed on 1 nodes + 10747 MiB available memory on the printing compute node when the environment starts + + Reading input from pwscf.in + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + file C.UPF: wavefunction(s) 3d renormalized + + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + G-vector sticks info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Sum 163 163 55 1363 1363 283 + + Using Slab Decomposition + + + + bravais-lattice index = 2 + lattice parameter (alat) = 6.8000 a.u. + unit-cell volume = 78.6080 (a.u.)^3 + number of atoms/cell = 2 + number of atomic types = 1 + number of electrons = 8.00 + number of Kohn-Sham states= 4 + kinetic-energy cutoff = 25.0000 Ry + charge density cutoff = 100.0000 Ry + scf convergence threshold = 1.0E-08 + mixing beta = 0.5000 + number of iterations used = 8 plain mixing + energy convergence thresh.= 0.0E+00 + force convergence thresh. = 0.0E+00 + Exchange-correlation= SLA PZ NOGX NOGC + ( 1 1 0 0 0 0 0) + nstep = 3 + + + celldm(1)= 6.800000 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( -0.500000 0.000000 0.500000 ) + a(2) = ( 0.000000 0.500000 0.500000 ) + a(3) = ( -0.500000 0.500000 0.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -1.000000 -1.000000 1.000000 ) + b(2) = ( 1.000000 1.000000 1.000000 ) + b(3) = ( -1.000000 1.000000 -1.000000 ) + + + PseudoPot. # 1 for C read from file: + /home/j1k/repositories/quantum_espresso/q-e-qe-7.6/pseudo/C.UPF + MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53 + Pseudo is Norm-conserving, Zval = 4.0 + Generated by new atomic code, or converted to UPF format + Using radial grid of 461 points, 2 beta functions with: + l(1) = 0 + l(2) = 1 + + atomic species valence mass pseudopotential + C 4.00 12.01070 C ( 1.00) + + No symmetry found + + + + Cartesian axes + + site n. atom positions (alat units) + 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 C tau( 2) = ( -0.2525000 0.2475000 0.2500000 ) + + number of k points= 8 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 + k( 2) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.2500000 + k( 3) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000 + k( 4) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.2500000 + k( 5) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.2500000 + k( 6) = ( 1.0000000 0.0000000 0.0000000), wk = 0.2500000 + k( 7) = ( 0.0000000 0.0000000 -1.0000000), wk = 0.2500000 + k( 8) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.2500000 + + Dense grid: 1363 G-vectors FFT dimensions: ( 15, 15, 15) + + Estimated max dynamical RAM per process > 1.08 MB + + Initial potential from superposition of free atoms + + starting charge 7.9999, renormalised to 8.0000 + Starting wfcs are 18 randomized atomic wfcs + + total cpu time spent up to now is 0.1 secs + + per-process dynamical memory: 7.6 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-02, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.1 secs + + total energy = -22.40342833 Ry + estimated scf accuracy < 0.14365371 Ry + + iteration # 2 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.80E-03, avg # of iterations = 1.0 + + total cpu time spent up to now is 0.1 secs + + total energy = -22.39787517 Ry + estimated scf accuracy < 0.02401280 Ry + + iteration # 3 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.00E-04, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.1 secs + + total energy = -22.39991406 Ry + estimated scf accuracy < 0.00024792 Ry + + iteration # 4 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.10E-06, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.2 secs + + total energy = -22.39994362 Ry + estimated scf accuracy < 0.00001147 Ry + + iteration # 5 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.43E-07, avg # of iterations = 2.2 + + total cpu time spent up to now is 0.2 secs + + total energy = -22.39994521 Ry + estimated scf accuracy < 0.00000008 Ry + + iteration # 6 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.05E-09, avg # of iterations = 4.2 + + total cpu time spent up to now is 0.2 secs + + total energy = -22.39994530 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 7 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.94E-10, avg # of iterations = 2.1 + + total cpu time spent up to now is 0.2 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev): + + -8.2473 13.2757 13.4746 13.6718 + + k = 0.5000-0.5000 0.5000 ( 168 PWs) bands (ev): + + -2.4925 -0.1193 10.6443 10.9003 + + k =-0.5000-0.5000-0.5000 ( 168 PWs) bands (ev): + + -2.5251 -0.0431 10.6724 10.8220 + + k = 0.0000-1.0000 0.0000 ( 174 PWs) bands (ev): + + 0.3977 0.4781 7.0897 7.1778 + + k = 0.5000 0.5000-0.5000 ( 168 PWs) bands (ev): + + -2.4580 -0.1978 10.7226 10.8686 + + k = 1.0000 0.0000 0.0000 ( 174 PWs) bands (ev): + + 0.3977 0.4781 7.0897 7.1778 + + k = 0.0000 0.0000-1.0000 ( 174 PWs) bands (ev): + + 0.4355 0.4389 7.1335 7.1367 + + k = 0.5000-0.5000-0.5000 ( 168 PWs) bands (ev): + + -2.4925 -0.1193 10.6443 10.9003 + + highest occupied level (ev): 13.6718 + +! total energy = -22.39994531 Ry + estimated scf accuracy < 6.0E-09 Ry + + convergence has been achieved in 7 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.01883685 -0.01883605 0.00050412 + atom 2 type 1 force = 0.01883685 0.01883605 -0.00050412 + + Total force = 0.037680 Total SCF correction = 0.000020 + + + Computing stress (Cartesian axis) and pressure + + total stress (Ry/bohr**3) (kbar) P= -916.12 + -0.00622887 0.00000296 -0.00011692 -916.30 0.44 -17.20 + 0.00000296 -0.00622890 -0.00011691 0.44 -916.30 -17.20 + -0.00011692 -0.00011691 -0.00622517 -17.20 -17.20 -915.75 + + + Molecular Dynamics Calculation + + Starting temperature = 300.00 K + + temperature is set once at start + + mass C = 12.01 + Time step = 5.00 a.u., 0.2419 femto-seconds + + Entering Dynamics: iteration = 1 + time = 0.0002 pico-seconds + + +ATOMIC_POSITIONS (crystal) +C 0.0004203650 -0.0001585242 -0.0005397404 +C 0.2545796350 0.2451585242 0.2505397404 + + + kinetic energy (Ekin) = 0.00285013 Ry + temperature = 300.00000000 K + Ekin + Etot (const) = -22.39709518 Ry + Ions kinetic stress = 3.56 (kbar) + 0.30 -1.65 0.62 + -1.65 9.07 -3.43 + 0.62 -3.43 1.30 + + + + Linear momentum : 0.0000000000 -0.0000000000 -0.0000000000 + + Writing config-only to output data dir ./tmp/carbon_md.save/ + NEW-OLD atomic charge density approx. for the potential + + total cpu time spent up to now is 0.2 secs + + per-process dynamical memory: 8.2 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 2.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 8.27E-09, avg # of iterations = 2.1 + + total cpu time spent up to now is 0.2 secs + + total energy = -22.40000621 Ry + estimated scf accuracy < 0.00000074 Ry + + iteration # 2 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.30E-09, avg # of iterations = 1.0 + + total cpu time spent up to now is 0.3 secs + + total energy = -22.40000586 Ry + estimated scf accuracy < 0.00000012 Ry + + iteration # 3 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.53E-09, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.3 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev): + + -8.2474 13.3020 13.4606 13.6586 + + k = 0.5000-0.5000 0.5000 ( 168 PWs) bands (ev): + + -2.4853 -0.1361 10.6643 10.8901 + + k =-0.5000-0.5000-0.5000 ( 168 PWs) bands (ev): + + -2.5231 -0.0480 10.6864 10.8106 + + k = 0.0000-1.0000 0.0000 ( 174 PWs) bands (ev): + + 0.4088 0.4666 7.1021 7.1659 + + k = 0.5000 0.5000-0.5000 ( 168 PWs) bands (ev): + + -2.4639 -0.1847 10.7163 10.8667 + + k = 1.0000 0.0000 0.0000 ( 174 PWs) bands (ev): + + 0.3961 0.4800 7.0869 7.1795 + + k = 0.0000 0.0000-1.0000 ( 174 PWs) bands (ev): + + 0.4345 0.4402 7.1289 7.1405 + + k = 0.5000-0.5000-0.5000 ( 168 PWs) bands (ev): + + -2.4962 -0.1109 10.6540 10.8846 + + highest occupied level (ev): 13.6586 + +! total energy = -22.40000588 Ry + estimated scf accuracy < 3.0E-09 Ry + + convergence has been achieved in 3 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.01969640 -0.01351412 -0.00159512 + atom 2 type 1 force = 0.01969640 0.01351412 0.00159512 + + Total force = 0.033856 Total SCF correction = 0.000044 + + + Computing stress (Cartesian axis) and pressure + + total stress (Ry/bohr**3) (kbar) P= -916.18 + -0.00623019 -0.00001021 -0.00008354 -916.49 -1.50 -12.29 + -0.00001021 -0.00622800 -0.00012237 -1.50 -916.17 -18.00 + -0.00008354 -0.00012237 -0.00622609 -12.29 -18.00 -915.89 + + + Entering Dynamics: iteration = 2 + time = 0.0005 pico-seconds + + +ATOMIC_POSITIONS (crystal) +C 0.0008513477 -0.0003287376 -0.0010768687 +C 0.2541486523 0.2453287376 0.2510768687 + + + kinetic energy (Ekin) = 0.00291024 Ry + temperature = 306.32744229 K + Ekin + Etot (const) = -22.39709563 Ry + Ions kinetic stress = 3.63 (kbar) + 0.24 -1.50 0.56 + -1.50 9.36 -3.48 + 0.56 -3.48 1.29 + + + + Linear momentum : 0.0000000000 0.0000000000 0.0000000000 + + Writing config-only to output data dir ./tmp/carbon_md.save/ + NEW-OLD atomic charge density approx. for the potential + + total cpu time spent up to now is 0.3 secs + + per-process dynamical memory: 8.0 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 2.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 8.54E-09, avg # of iterations = 2.1 + + total cpu time spent up to now is 0.3 secs + + total energy = -22.40003980 Ry + estimated scf accuracy < 0.00000076 Ry + + iteration # 2 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.54E-09, avg # of iterations = 1.0 + + total cpu time spent up to now is 0.3 secs + + total energy = -22.40003981 Ry + estimated scf accuracy < 0.00000012 Ry + + iteration # 3 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.56E-09, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.4 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev): + + -8.2474 13.3170 13.4545 13.6494 + + k = 0.5000-0.5000 0.5000 ( 168 PWs) bands (ev): + + -2.4778 -0.1529 10.6846 10.8797 + + k =-0.5000-0.5000-0.5000 ( 168 PWs) bands (ev): + + -2.5208 -0.0531 10.6909 10.8095 + + k = 0.0000-1.0000 0.0000 ( 174 PWs) bands (ev): + + 0.4203 0.4549 7.1146 7.1539 + + k = 0.5000 0.5000-0.5000 ( 168 PWs) bands (ev): + + -2.4698 -0.1711 10.7051 10.8699 + + k = 1.0000 0.0000 0.0000 ( 174 PWs) bands (ev): + + 0.3946 0.4819 7.0848 7.1811 + + k = 0.0000 0.0000-1.0000 ( 174 PWs) bands (ev): + + 0.4299 0.4451 7.1245 7.1444 + + k = 0.5000-0.5000-0.5000 ( 168 PWs) bands (ev): + + -2.4997 -0.1024 10.6604 10.8726 + + highest occupied level (ev): 13.6494 + +! total energy = -22.40003947 Ry + estimated scf accuracy < 3.0E-09 Ry + + convergence has been achieved in 3 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.02048632 -0.00812350 -0.00370028 + atom 2 type 1 force = 0.02048632 0.00812350 0.00370028 + + Total force = 0.031603 Total SCF correction = 0.000044 + + + Computing stress (Cartesian axis) and pressure + + total stress (Ry/bohr**3) (kbar) P= -916.25 + -0.00623124 -0.00002322 -0.00005010 -916.65 -3.42 -7.37 + -0.00002322 -0.00622747 -0.00012728 -3.42 -916.09 -18.72 + -0.00005010 -0.00012728 -0.00622692 -7.37 -18.72 -916.01 + + + Entering Dynamics: iteration = 3 + time = 0.0007 pico-seconds + + +ATOMIC_POSITIONS (crystal) +C 0.0012906961 -0.0005098020 -0.0016086025 +C 0.2537093039 0.2455098020 0.2516086025 + + + kinetic energy (Ekin) = 0.00294304 Ry + temperature = 309.77978998 K + Ekin + Etot (const) = -22.39709643 Ry + Ions kinetic stress = 3.67 (kbar) + 0.19 -1.34 0.49 + -1.34 9.55 -3.49 + 0.49 -3.49 1.28 + + + + Linear momentum : 0.0000000000 0.0000000000 -0.0000000000 + + The maximum number of steps has been reached. + + End of molecular dynamics calculation + + diffusion coefficients : + atom 1 D = 0.00000039 cm^2/s + atom 2 D = 0.00000039 cm^2/s + + < D > = 0.00000039 cm^2/s + + Writing all to output data dir ./tmp/carbon_md.save/ + + init_run : 0.08s CPU 0.08s WALL ( 1 calls) + electrons : 0.16s CPU 0.19s WALL ( 3 calls) + update_pot : 0.00s CPU 0.00s WALL ( 2 calls) + forces : 0.01s CPU 0.01s WALL ( 3 calls) + stress : 0.03s CPU 0.03s WALL ( 3 calls) + + Called by init_run: + wfcinit : 0.03s CPU 0.03s WALL ( 1 calls) + potinit : 0.00s CPU 0.00s WALL ( 1 calls) + hinit0 : 0.05s CPU 0.05s WALL ( 1 calls) + + Called by electrons: + c_bands : 0.13s CPU 0.15s WALL ( 15 calls) + sum_band : 0.02s CPU 0.02s WALL ( 15 calls) + v_of_rho : 0.01s CPU 0.01s WALL ( 16 calls) + mix_rho : 0.00s CPU 0.00s WALL ( 15 calls) + + Called by c_bands: + init_us_2 : 0.01s CPU 0.01s WALL ( 296 calls) + init_us_2:cp : 0.01s CPU 0.01s WALL ( 296 calls) + cegterg : 0.12s CPU 0.14s WALL ( 120 calls) + + Called by *egterg: + cdiaghg : 0.02s CPU 0.02s WALL ( 327 calls) + h_psi : 0.10s CPU 0.12s WALL ( 367 calls) + g_psi : 0.00s CPU 0.00s WALL ( 239 calls) + + Called by h_psi: + h_psi:calbec : 0.01s CPU 0.01s WALL ( 367 calls) + vloc_psi : 0.09s CPU 0.10s WALL ( 367 calls) + add_vuspsi : 0.00s CPU 0.01s WALL ( 367 calls) + + General routines + calbec : 0.01s CPU 0.01s WALL ( 487 calls) + fft : 0.03s CPU 0.03s WALL ( 64 calls) + ffts : 0.00s CPU 0.00s WALL ( 15 calls) + fftw : 0.08s CPU 0.09s WALL ( 3268 calls) + + Parallel routines + + PWSCF : 0.33s CPU 0.39s WALL + + + This run was terminated on: 16: 5:40 27Aug2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/default/md/tmp/carbon_md.save/data-file-schema.xml 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'default' + restart_mode = 'from_scratch' + prefix = 'carbon' + outdir = './tmp' + pseudo_dir = '/home/j1k/repositories/quantum_espresso/q-e-qe-7.6/pseudo' + tstress = .true. + tprnfor = .true. +/ +&SYSTEM + ibrav = 2 + celldm(1) = 6.80 + nat = 2 + ntyp = 1 + ecutwfc = 25.0 + ecutrho = 100.0 + occupations = 'fixed' + nbnd = 8 +/ +&ELECTRONS + conv_thr = 1.0d-8 + mixing_beta = 0.5 + diagonalization = 'david' + startingpot = 'file' + startingwfc = 'atomic+random' +/ +ATOMIC_SPECIES + C 12.0107 C.UPF +ATOMIC_POSITIONS crystal + C 0.000 0.000 0.000 + C 0.250 0.250 0.250 +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/default/nscf/pwscf.out b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/default/nscf/pwscf.out new file mode 100644 index 0000000000..d604e57599 --- /dev/null +++ b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/default/nscf/pwscf.out @@ -0,0 +1,179 @@ + + Program PWSCF v.7.0 starts on 27Aug2026 at 16: 5:33 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 1 processors + + MPI processes distributed on 1 nodes + 10771 MiB available memory on the printing compute node when the environment starts + + Reading input from pwscf.in + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + + Atomic positions and unit cell read from directory: + ./tmp/carbon.save/ + Atomic positions from file used, from input discarded + + file C.UPF: wavefunction(s) 3d renormalized + + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + G-vector sticks info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Sum 163 163 55 1363 1363 283 + + Using Slab Decomposition + + + + bravais-lattice index = 2 + lattice parameter (alat) = 6.8000 a.u. + unit-cell volume = 78.6080 (a.u.)^3 + number of atoms/cell = 2 + number of atomic types = 1 + number of electrons = 8.00 + number of Kohn-Sham states= 8 + kinetic-energy cutoff = 25.0000 Ry + charge density cutoff = 100.0000 Ry + Exchange-correlation= SLA PZ NOGX NOGC + ( 1 1 0 0 0 0 0) + + celldm(1)= 6.800000 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( -0.500000 0.000000 0.500000 ) + a(2) = ( 0.000000 0.500000 0.500000 ) + a(3) = ( -0.500000 0.500000 0.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -1.000000 -1.000000 1.000000 ) + b(2) = ( 1.000000 1.000000 1.000000 ) + b(3) = ( -1.000000 1.000000 -1.000000 ) + + + PseudoPot. # 1 for C read from file: + /home/j1k/repositories/quantum_espresso/q-e-qe-7.6/pseudo/C.UPF + MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53 + Pseudo is Norm-conserving, Zval = 4.0 + Generated by new atomic code, or converted to UPF format + Using radial grid of 461 points, 2 beta functions with: + l(1) = 0 + l(2) = 1 + + atomic species valence mass pseudopotential + C 4.00 12.01070 C ( 1.00) + + 48 Sym. Ops., with inversion, found (24 have fractional translation) + + + + Cartesian axes + + site n. atom positions (alat units) + 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 C tau( 2) = ( -0.2500000 0.2500000 0.2500000 ) + + number of k points= 4 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741 + k( 2) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.5925926 + k( 3) = ( 0.0000000 0.6666667 0.0000000), wk = 0.4444444 + k( 4) = ( 0.6666667 -0.0000000 0.6666667), wk = 0.8888889 + + Dense grid: 1363 G-vectors FFT dimensions: ( 16, 16, 16) + + Estimated max dynamical RAM per process > 0.67 MB + + The potential is recalculated from file : + ./tmp/carbon.save/charge-density + + Starting wfcs are 18 randomized atomic wfcs + + Band Structure Calculation + Davidson diagonalization with overlap + + ethr = 1.25E-10, avg # of iterations = 13.0 + + total cpu time spent up to now is 0.3 secs + + End of band structure calculation + + k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev): + + -8.2471 13.4732 13.4732 13.4732 18.8447 18.8447 18.8447 25.5232 + + k =-0.3333 0.3333-0.3333 ( 153 PWs) bands (ev): + + -5.2108 3.9709 11.3184 11.3184 21.3057 21.6313 21.6313 28.5321 + + k = 0.0000 0.6667 0.0000 ( 170 PWs) bands (ev): + + -4.2282 6.0484 8.1319 8.1319 17.0487 20.3426 27.4777 27.4777 + + k = 0.6667-0.0000 0.6667 ( 172 PWs) bands (ev): + + -0.8127 2.2928 3.9429 8.7514 19.0963 26.3285 26.6904 27.9493 + + highest occupied, lowest unoccupied level (ev): 13.4732 17.0487 + + Writing all to output data dir ./tmp/carbon.save/ + + init_run : 0.06s CPU 0.06s WALL ( 1 calls) + electrons : 0.07s CPU 0.07s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) + potinit : 0.00s CPU 0.00s WALL ( 1 calls) + hinit0 : 0.05s CPU 0.05s WALL ( 1 calls) + + Called by electrons: + c_bands : 0.07s CPU 0.07s WALL ( 1 calls) + v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) + + Called by c_bands: + init_us_2 : 0.00s CPU 0.00s WALL ( 4 calls) + init_us_2:cp : 0.00s CPU 0.00s WALL ( 4 calls) + cegterg : 0.05s CPU 0.05s WALL ( 4 calls) + + Called by *egterg: + cdiaghg : 0.01s CPU 0.01s WALL ( 56 calls) + h_psi : 0.05s CPU 0.05s WALL ( 60 calls) + g_psi : 0.00s CPU 0.00s WALL ( 52 calls) + + Called by h_psi: + h_psi:calbec : 0.00s CPU 0.00s WALL ( 60 calls) + vloc_psi : 0.05s CPU 0.05s WALL ( 60 calls) + add_vuspsi : 0.00s CPU 0.00s WALL ( 60 calls) + + General routines + calbec : 0.00s CPU 0.00s WALL ( 60 calls) + fft : 0.03s CPU 0.03s WALL ( 3 calls) + fftw : 0.04s CPU 0.04s WALL ( 810 calls) + davcio : 0.00s CPU 0.00s WALL ( 8 calls) + + Parallel routines + + PWSCF : 0.27s CPU 0.28s WALL + + + This run was terminated on: 16: 5:33 27Aug2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/default/nscf/tmp/carbon.save/data-file-schema.xml 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= './tmp' + pseudo_dir = '/home/j1k/repositories/quantum_espresso/q-e-qe-7.6/pseudo' + tstress = .true. + tprnfor = .true. + nstep = 3 +/ +&SYSTEM + ibrav = 2 + celldm(1) = 6.80 + nat = 2 + ntyp = 1 + ecutwfc = 25.0 + ecutrho = 100.0 + occupations = 'fixed' +/ +&ELECTRONS + conv_thr = 1.0d-8 + mixing_beta = 0.5 + diagonalization = 'david' +/ +&IONS + ion_dynamics = 'bfgs' +/ +ATOMIC_SPECIES + C 12.0107 C.UPF +ATOMIC_POSITIONS crystal + C 0.000 0.000 0.000 + C 0.255 0.245 0.250 +K_POINTS automatic + 2 2 2 0 0 0 diff --git a/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/default/relax/pwscf.out b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/default/relax/pwscf.out new file mode 100644 index 0000000000..4bde2f7f5a --- /dev/null +++ b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/default/relax/pwscf.out @@ -0,0 +1,552 @@ + + Program PWSCF v.7.0 starts on 27Aug2026 at 16: 5:36 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 1 processors + + MPI processes distributed on 1 nodes + 10766 MiB available memory on the printing compute node when the environment starts + + Reading input from pwscf.in + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + file C.UPF: wavefunction(s) 3d renormalized + + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + G-vector sticks info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Sum 163 163 55 1363 1363 283 + + Using Slab Decomposition + + + + bravais-lattice index = 2 + lattice parameter (alat) = 6.8000 a.u. + unit-cell volume = 78.6080 (a.u.)^3 + number of atoms/cell = 2 + number of atomic types = 1 + number of electrons = 8.00 + number of Kohn-Sham states= 4 + kinetic-energy cutoff = 25.0000 Ry + charge density cutoff = 100.0000 Ry + scf convergence threshold = 1.0E-08 + mixing beta = 0.5000 + number of iterations used = 8 plain mixing + energy convergence thresh.= 1.0E-04 + force convergence thresh. = 1.0E-03 + Exchange-correlation= SLA PZ NOGX NOGC + ( 1 1 0 0 0 0 0) + nstep = 3 + + + celldm(1)= 6.800000 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( -0.500000 0.000000 0.500000 ) + a(2) = ( 0.000000 0.500000 0.500000 ) + a(3) = ( -0.500000 0.500000 0.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -1.000000 -1.000000 1.000000 ) + b(2) = ( 1.000000 1.000000 1.000000 ) + b(3) = ( -1.000000 1.000000 -1.000000 ) + + + PseudoPot. # 1 for C read from file: + /home/j1k/repositories/quantum_espresso/q-e-qe-7.6/pseudo/C.UPF + MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53 + Pseudo is Norm-conserving, Zval = 4.0 + Generated by new atomic code, or converted to UPF format + Using radial grid of 461 points, 2 beta functions with: + l(1) = 0 + l(2) = 1 + + atomic species valence mass pseudopotential + C 4.00 12.01070 C ( 1.00) + + 2 Sym. Ops. (no inversion) found + + + + Cartesian axes + + site n. atom positions (alat units) + 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 C tau( 2) = ( -0.2525000 0.2475000 0.2500000 ) + + number of k points= 6 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 + k( 2) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.5000000 + k( 3) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.5000000 + k( 4) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000 + k( 5) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.2500000 + k( 6) = ( 0.0000000 0.0000000 -1.0000000), wk = 0.2500000 + + Dense grid: 1363 G-vectors FFT dimensions: ( 15, 15, 15) + + Estimated max dynamical RAM per process > 1.06 MB + + Initial potential from superposition of free atoms + + starting charge 7.9999, renormalised to 8.0000 + Starting wfcs are 18 randomized atomic wfcs + + total cpu time spent up to now is 0.1 secs + + per-process dynamical memory: 7.7 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-02, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.1 secs + + total energy = -22.40342382 Ry + estimated scf accuracy < 0.14362724 Ry + + iteration # 2 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.80E-03, avg # of iterations = 1.0 + + total cpu time spent up to now is 0.1 secs + + total energy = -22.39786846 Ry + estimated scf accuracy < 0.02401524 Ry + + iteration # 3 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.00E-04, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.1 secs + + total energy = -22.39991366 Ry + estimated scf accuracy < 0.00024893 Ry + + iteration # 4 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.11E-06, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.2 secs + + total energy = -22.39994361 Ry + estimated scf accuracy < 0.00001169 Ry + + iteration # 5 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.46E-07, avg # of iterations = 2.3 + + total cpu time spent up to now is 0.2 secs + + total energy = -22.39994521 Ry + estimated scf accuracy < 0.00000005 Ry + + iteration # 6 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.36E-10, avg # of iterations = 4.8 + + total cpu time spent up to now is 0.2 secs + + total energy = -22.39994531 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 7 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.65E-10, avg # of iterations = 1.7 + + total cpu time spent up to now is 0.2 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev): + + -8.2473 13.2758 13.4747 13.6718 + + k = 0.5000-0.5000 0.5000 ( 168 PWs) bands (ev): + + -2.4925 -0.1193 10.6443 10.9003 + + k = 0.0000-1.0000 0.0000 ( 174 PWs) bands (ev): + + 0.3977 0.4781 7.0897 7.1778 + + k =-0.5000-0.5000-0.5000 ( 168 PWs) bands (ev): + + -2.5251 -0.0431 10.6724 10.8220 + + k = 0.5000 0.5000-0.5000 ( 168 PWs) bands (ev): + + -2.4580 -0.1978 10.7226 10.8686 + + k = 0.0000 0.0000-1.0000 ( 174 PWs) bands (ev): + + 0.4356 0.4390 7.1336 7.1367 + + highest occupied level (ev): 13.6718 + +! total energy = -22.39994531 Ry + estimated scf accuracy < 5.6E-09 Ry + + The total energy is the sum of the following terms: + one-electron contribution = 7.97826174 Ry + hartree contribution = 2.04237621 Ry + xc contribution = -7.07143819 Ry + ewald contribution = -25.34914506 Ry + + convergence has been achieved in 7 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.01883611 -0.01883611 0.00050239 + atom 2 type 1 force = 0.01883611 0.01883611 -0.00050239 + + Total force = 0.037679 Total SCF correction = 0.000008 + + + Computing stress (Cartesian axis) and pressure + + total stress (Ry/bohr**3) (kbar) P= -916.13 + -0.00622896 0.00000290 -0.00011693 -916.31 0.43 -17.20 + 0.00000290 -0.00622896 -0.00011693 0.43 -916.31 -17.20 + -0.00011693 -0.00011693 -0.00622522 -17.20 -17.20 -915.76 + + + BFGS Geometry Optimization + Energy error = 0.0E+00 Ry + Gradient error = 1.9E-02 Ry/Bohr + + number of scf cycles = 1 + number of bfgs steps = 0 + + energy new = -22.3999453064 Ry + + new trust radius = 0.0266430129 bohr + new conv_thr = 0.0000000100 Ry + + +ATOMIC_POSITIONS (crystal) +C 0.0056139125 -0.0054661495 -0.0000738815 +C 0.2493860875 0.2504661495 0.2500738815 + + + + Writing config-only to output data dir ./tmp/carbon_relax.save/ + NEW-OLD atomic charge density approx. for the potential + + total cpu time spent up to now is 0.2 secs + + per-process dynamical memory: 8.3 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 4.0 + + total cpu time spent up to now is 0.2 secs + + total energy = -22.39978986 Ry + estimated scf accuracy < 0.00007807 Ry + + iteration # 2 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.76E-07, avg # of iterations = 1.0 + + total cpu time spent up to now is 0.2 secs + + total energy = -22.39979153 Ry + estimated scf accuracy < 0.00001304 Ry + + iteration # 3 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.63E-07, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.2 secs + + total energy = -22.39979313 Ry + estimated scf accuracy < 0.00000031 Ry + + iteration # 4 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.83E-09, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.2 secs + + total energy = -22.39979316 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 5 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.78E-10, avg # of iterations = 2.2 + + total cpu time spent up to now is 0.3 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev): + + -8.2476 13.2371 13.4667 13.7186 + + k = 0.5000-0.5000 0.5000 ( 168 PWs) bands (ev): + + -2.4922 -0.1217 10.6175 10.9288 + + k = 0.0000-1.0000 0.0000 ( 174 PWs) bands (ev): + + 0.3887 0.4862 7.0800 7.1873 + + k =-0.5000-0.5000-0.5000 ( 168 PWs) bands (ev): + + -2.4520 -0.2127 10.7069 10.8927 + + k = 0.5000 0.5000-0.5000 ( 168 PWs) bands (ev): + + -2.5334 -0.0249 10.6541 10.8276 + + k = 0.0000 0.0000-1.0000 ( 174 PWs) bands (ev): + + 0.4363 0.4366 7.1307 7.1405 + + highest occupied level (ev): 13.7186 + +! total energy = -22.39979316 Ry + estimated scf accuracy < 7.3E-10 Ry + + The total energy is the sum of the following terms: + one-electron contribution = 7.97810746 Ry + hartree contribution = 2.04247536 Ry + xc contribution = -7.07146573 Ry + ewald contribution = -25.34891026 Ry + + convergence has been achieved in 5 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.02288327 0.02288327 -0.00037231 + atom 2 type 1 force = -0.02288327 -0.02288327 0.00037231 + + Total force = 0.045770 Total SCF correction = 0.000024 + + + Computing stress (Cartesian axis) and pressure + + total stress (Ry/bohr**3) (kbar) P= -915.74 + -0.00622695 -0.00000259 0.00014209 -916.02 -0.38 20.90 + -0.00000259 -0.00622695 0.00014209 -0.38 -916.02 20.90 + 0.00014209 0.00014209 -0.00622137 20.90 20.90 -915.20 + + Energy error = 1.5E-04 Ry + Gradient error = 2.3E-02 Ry/Bohr + + number of scf cycles = 2 + number of bfgs steps = 1 + + energy old = -22.3999453064 Ry + energy new = -22.3997931642 Ry + + CASE: energy _new > energy _old + + new trust radius = 0.0120320877 bohr + new conv_thr = 0.0000000100 Ry + + +ATOMIC_POSITIONS (crystal) +C 0.0025352646 -0.0024685342 -0.0000333652 +C 0.2524647354 0.2474685342 0.2500333652 + + + + Writing config-only to output data dir ./tmp/carbon_relax.save/ + NEW-OLD atomic charge density approx. for the potential + + total cpu time spent up to now is 0.3 secs + + per-process dynamical memory: 8.1 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 3.7 + + total cpu time spent up to now is 0.3 secs + + total energy = -22.40026348 Ry + estimated scf accuracy < 0.00002334 Ry + + iteration # 2 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.92E-07, avg # of iterations = 1.3 + + total cpu time spent up to now is 0.3 secs + + total energy = -22.40026443 Ry + estimated scf accuracy < 0.00000395 Ry + + iteration # 3 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.94E-08, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.3 secs + + total energy = -22.40026493 Ry + estimated scf accuracy < 0.00000009 Ry + + iteration # 4 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.16E-09, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.3 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev): + + -8.2471 13.4694 13.4732 13.4769 + + k = 0.5000-0.5000 0.5000 ( 168 PWs) bands (ev): + + -2.4913 -0.1206 10.7698 10.7737 + + k = 0.0000-1.0000 0.0000 ( 174 PWs) bands (ev): + + 0.4382 0.4386 7.1335 7.1336 + + k =-0.5000-0.5000-0.5000 ( 168 PWs) bands (ev): + + -2.4923 -0.1184 10.7692 10.7730 + + k = 0.5000 0.5000-0.5000 ( 168 PWs) bands (ev): + + -2.4920 -0.1187 10.7691 10.7732 + + k = 0.0000 0.0000-1.0000 ( 174 PWs) bands (ev): + + 0.4373 0.4395 7.1324 7.1347 + + highest occupied level (ev): 13.4769 + +! total energy = -22.40026494 Ry + estimated scf accuracy < 7.4E-09 Ry + + The total energy is the sum of the following terms: + one-electron contribution = 7.97852091 Ry + hartree contribution = 2.04226787 Ry + xc contribution = -7.07141601 Ry + ewald contribution = -25.34963770 Ry + + convergence has been achieved in 4 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00002274 0.00002274 -0.00050114 + atom 2 type 1 force = -0.00002274 -0.00002274 0.00050114 + + Total force = 0.000710 Total SCF correction = 0.000115 + SCF correction compared to forces is large: reduce conv_thr to get better values + + + Computing stress (Cartesian axis) and pressure + + total stress (Ry/bohr**3) (kbar) P= -916.72 + -0.00623175 -0.00000313 0.00000093 -916.72 -0.46 0.14 + -0.00000313 -0.00623175 0.00000093 -0.46 -916.72 0.14 + 0.00000093 0.00000093 -0.00623176 0.14 0.14 -916.72 + + Energy error = 3.2E-04 Ry + Gradient error = 5.0E-04 Ry/Bohr + + number of scf cycles = 3 + number of bfgs steps = 1 + + energy old = -22.3999453064 Ry + energy new = -22.4002649362 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0004997485 bohr + + The maximum number of steps has been reached. + + End of BFGS Geometry Optimization + +ATOMIC_POSITIONS (crystal) +C 0.0024617797 -0.0025420341 0.0000401272 +C 0.2525382203 0.2475420341 0.2499598728 + + + + Writing config-only to output data dir ./tmp/carbon_relax.save/ + NEW-OLD atomic charge density approx. for the potential + + Writing all to output data dir ./tmp/carbon_relax.save/ + + init_run : 0.08s CPU 0.08s WALL ( 1 calls) + electrons : 0.14s CPU 0.16s WALL ( 3 calls) + update_pot : 0.00s CPU 0.00s WALL ( 3 calls) + forces : 0.01s CPU 0.01s WALL ( 3 calls) + stress : 0.03s CPU 0.03s WALL ( 3 calls) + + Called by init_run: + wfcinit : 0.02s CPU 0.03s WALL ( 1 calls) + potinit : 0.00s CPU 0.00s WALL ( 1 calls) + hinit0 : 0.05s CPU 0.05s WALL ( 1 calls) + + Called by electrons: + c_bands : 0.10s CPU 0.12s WALL ( 16 calls) + sum_band : 0.02s CPU 0.02s WALL ( 16 calls) + v_of_rho : 0.01s CPU 0.01s WALL ( 20 calls) + mix_rho : 0.00s CPU 0.00s WALL ( 16 calls) + + Called by c_bands: + init_us_2 : 0.01s CPU 0.01s WALL ( 234 calls) + init_us_2:cp : 0.01s CPU 0.01s WALL ( 234 calls) + cegterg : 0.10s CPU 0.11s WALL ( 96 calls) + + Called by *egterg: + cdiaghg : 0.01s CPU 0.02s WALL ( 300 calls) + h_psi : 0.08s CPU 0.10s WALL ( 318 calls) + g_psi : 0.00s CPU 0.00s WALL ( 216 calls) + + Called by h_psi: + h_psi:calbec : 0.00s CPU 0.00s WALL ( 318 calls) + vloc_psi : 0.07s CPU 0.08s WALL ( 318 calls) + add_vuspsi : 0.00s CPU 0.00s WALL ( 318 calls) + + General routines + calbec : 0.00s CPU 0.01s WALL ( 408 calls) + fft : 0.02s CPU 0.02s WALL ( 75 calls) + ffts : 0.00s CPU 0.00s WALL ( 16 calls) + fftw : 0.06s CPU 0.07s WALL ( 2750 calls) + davcio : 0.00s CPU 0.00s WALL ( 6 calls) + + Parallel routines + + PWSCF : 0.33s CPU 0.37s WALL + + + This run was terminated on: 16: 5:37 27Aug2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= +STOP 3 diff --git a/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/default/relax/tmp/carbon_relax.save/data-file-schema.xml b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/default/relax/tmp/carbon_relax.save/data-file-schema.xml new file mode 100644 index 0000000000..792d703415 --- /dev/null +++ b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/default/relax/tmp/carbon_relax.save/data-file-schema.xml @@ -0,0 +1,1013 @@ + + + + + QEXSD_21.11.01 + XML file generated by PWSCF + This run was terminated on: 16: 5:37 27 Aug 2026 + + + + 1 + 1 + 1 + 1 + 1 + 1 + + + + + relax + from_scratch + carbon_relax + /home/j1k/repositories/quantum_espresso/q-e-qe-7.6/pseudo + ./tmp + true + true + true + low + 10000000 + 3 + 5.000000000000000e-5 + 5.000000000000000e-4 + 5.000000000000000e-1 + low + 100000 + + + + 1.201070000000000e1 + C.UPF + + + + + 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 + -1.717000000000000e0 1.683000000000000e0 1.700000000000000e0 + + + -3.400000000000000e0 0.000000000000000e0 3.400000000000000e0 + 0.000000000000000e0 3.400000000000000e0 3.400000000000000e0 + 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mixing_beta = 0.5 + diagonalization = 'david' +/ +ATOMIC_SPECIES + C 12.0107 C.UPF +ATOMIC_POSITIONS crystal + C 0.000 0.000 0.000 + C 0.250 0.250 0.250 +K_POINTS automatic + 2 2 2 0 0 0 diff --git a/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/default/scf/pwscf.out b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/default/scf/pwscf.out new file mode 100644 index 0000000000..46ced7be6b --- /dev/null +++ b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/default/scf/pwscf.out @@ -0,0 +1,262 @@ + + Program PWSCF v.7.0 starts on 27Aug2026 at 16: 5:31 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 1 processors + + MPI processes distributed on 1 nodes + 10774 MiB available memory on the printing compute node when the environment starts + + Reading input from pwscf.in + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + file C.UPF: wavefunction(s) 3d renormalized + + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + G-vector sticks info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Sum 163 163 55 1363 1363 283 + + Using Slab Decomposition + + + + bravais-lattice index = 2 + lattice parameter (alat) = 6.8000 a.u. + unit-cell volume = 78.6080 (a.u.)^3 + number of atoms/cell = 2 + number of atomic types = 1 + number of electrons = 8.00 + number of Kohn-Sham states= 4 + kinetic-energy cutoff = 25.0000 Ry + charge density cutoff = 100.0000 Ry + scf convergence threshold = 1.0E-08 + mixing beta = 0.5000 + number of iterations used = 8 plain mixing + Exchange-correlation= SLA PZ NOGX NOGC + ( 1 1 0 0 0 0 0) + + celldm(1)= 6.800000 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( -0.500000 0.000000 0.500000 ) + a(2) = ( 0.000000 0.500000 0.500000 ) + a(3) = ( -0.500000 0.500000 0.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -1.000000 -1.000000 1.000000 ) + b(2) = ( 1.000000 1.000000 1.000000 ) + b(3) = ( -1.000000 1.000000 -1.000000 ) + + + PseudoPot. # 1 for C read from file: + /home/j1k/repositories/quantum_espresso/q-e-qe-7.6/pseudo/C.UPF + MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53 + Pseudo is Norm-conserving, Zval = 4.0 + Generated by new atomic code, or converted to UPF format + Using radial grid of 461 points, 2 beta functions with: + l(1) = 0 + l(2) = 1 + + atomic species valence mass pseudopotential + C 4.00 12.01070 C ( 1.00) + + 48 Sym. Ops., with inversion, found (24 have fractional translation) + + + + Cartesian axes + + site n. atom positions (alat units) + 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 C tau( 2) = ( -0.2500000 0.2500000 0.2500000 ) + + number of k points= 3 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 + k( 2) = ( 0.5000000 -0.5000000 0.5000000), wk = 1.0000000 + k( 3) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.7500000 + + Dense grid: 1363 G-vectors FFT dimensions: ( 16, 16, 16) + + Estimated max dynamical RAM per process > 1.08 MB + + Initial potential from superposition of free atoms + + starting charge 7.9999, renormalised to 8.0000 + Starting wfcs are 18 randomized atomic wfcs + + total cpu time spent up to now is 0.1 secs + + per-process dynamical memory: 7.7 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-02, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.1 secs + + total energy = -22.40380301 Ry + estimated scf accuracy < 0.14340761 Ry + + iteration # 2 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.79E-03, avg # of iterations = 1.0 + + total cpu time spent up to now is 0.1 secs + + total energy = -22.39817800 Ry + estimated scf accuracy < 0.02405746 Ry + + iteration # 3 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.01E-04, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.1 secs + + total energy = -22.40023915 Ry + estimated scf accuracy < 0.00024937 Ry + + iteration # 4 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.12E-06, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.1 secs + + total energy = -22.40026985 Ry + estimated scf accuracy < 0.00001304 Ry + + iteration # 5 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.63E-07, avg # of iterations = 2.7 + + total cpu time spent up to now is 0.1 secs + + total energy = -22.40027165 Ry + estimated scf accuracy < 0.00000005 Ry + + iteration # 6 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.85E-10, avg # of iterations = 3.3 + + total cpu time spent up to now is 0.1 secs + + total energy = -22.40027173 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 7 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.68E-10, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.1 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev): + + -8.2471 13.4731 13.4731 13.4731 + + k = 0.5000-0.5000 0.5000 ( 168 PWs) bands (ev): + + -2.4917 -0.1196 10.7714 10.7714 + + k = 0.0000-1.0000 0.0000 ( 174 PWs) bands (ev): + + 0.4384 0.4384 7.1335 7.1335 + + highest occupied level (ev): 13.4731 + +! total energy = -22.40027174 Ry + estimated scf accuracy < 2.3E-10 Ry + + The total energy is the sum of the following terms: + one-electron contribution = 7.97851809 Ry + hartree contribution = 2.04227240 Ry + xc contribution = -7.07142434 Ry + ewald contribution = -25.34963788 Ry + + convergence has been achieved in 7 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 + atom 2 type 1 force = -0.00000000 0.00000000 -0.00000000 + + Total force = 0.000000 Total SCF correction = 0.000000 + + + Computing stress (Cartesian axis) and pressure + + total stress (Ry/bohr**3) (kbar) P= -916.70 + -0.00623163 0.00000000 0.00000000 -916.70 0.00 0.00 + 0.00000000 -0.00623163 0.00000000 0.00 -916.70 0.00 + 0.00000000 0.00000000 -0.00623163 0.00 0.00 -916.70 + + + Writing all to output data dir ./tmp/carbon.save/ + + init_run : 0.07s CPU 0.07s WALL ( 1 calls) + electrons : 0.04s CPU 0.04s WALL ( 1 calls) + forces : 0.00s CPU 0.00s WALL ( 1 calls) + stress : 0.00s CPU 0.00s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.02s CPU 0.02s WALL ( 1 calls) + potinit : 0.00s CPU 0.00s WALL ( 1 calls) + hinit0 : 0.05s CPU 0.05s WALL ( 1 calls) + + Called by electrons: + c_bands : 0.02s CPU 0.02s WALL ( 7 calls) + sum_band : 0.01s CPU 0.01s WALL ( 7 calls) + v_of_rho : 0.00s CPU 0.00s WALL ( 8 calls) + mix_rho : 0.00s CPU 0.00s WALL ( 7 calls) + + Called by c_bands: + init_us_2 : 0.00s CPU 0.00s WALL ( 51 calls) + init_us_2:cp : 0.00s CPU 0.00s WALL ( 51 calls) + cegterg : 0.02s CPU 0.02s WALL ( 21 calls) + + Called by *egterg: + cdiaghg : 0.00s CPU 0.00s WALL ( 66 calls) + h_psi : 0.03s CPU 0.03s WALL ( 69 calls) + g_psi : 0.00s CPU 0.00s WALL ( 45 calls) + + Called by h_psi: + h_psi:calbec : 0.00s CPU 0.00s WALL ( 69 calls) + vloc_psi : 0.03s CPU 0.03s WALL ( 69 calls) + add_vuspsi : 0.00s CPU 0.00s WALL ( 69 calls) + + General routines + calbec : 0.00s CPU 0.00s WALL ( 84 calls) + fft : 0.03s CPU 0.03s WALL ( 28 calls) + ffts : 0.00s CPU 0.00s WALL ( 7 calls) + fftw : 0.03s CPU 0.03s WALL ( 640 calls) + + Parallel routines + + PWSCF : 0.15s CPU 0.16s WALL + + + This run was terminated on: 16: 5:32 27Aug2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/default/scf/tmp/carbon.save/data-file-schema.xml b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/default/scf/tmp/carbon.save/data-file-schema.xml new file mode 100644 index 0000000000..01af4a7d61 --- /dev/null +++ b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/default/scf/tmp/carbon.save/data-file-schema.xml @@ -0,0 +1,1056 @@ + + + + + QEXSD_21.11.01 + XML file generated by PWSCF + This run was terminated on: 16: 5:32 27 Aug 2026 + + + + 1 + 1 + 1 + 1 + 1 + 1 + + + + + scf + from_scratch + carbon + /home/j1k/repositories/quantum_espresso/q-e-qe-7.6/pseudo + ./tmp + true + true + true + low + 10000000 + 1 + 5.000000000000000e-5 + 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4.911422729492188e-5 + + + 2.900000000000125e-5 + 2.908706665039063e-5 + + + 3.000000000000225e-5 + 3.099441528320313e-5 + + + + diff --git a/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/default/vc-md/pwscf.in b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/default/vc-md/pwscf.in new file mode 100644 index 0000000000..78cd0434a0 --- /dev/null +++ b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/default/vc-md/pwscf.in @@ -0,0 +1,49 @@ +&CONTROL + calculation = 'vc-md' + verbosity = 'default' + restart_mode = 'from_scratch' + prefix = 'carbon_vc_md' + outdir = './tmp' + pseudo_dir = '/home/j1k/repositories/quantum_espresso/q-e-qe-7.6/pseudo' + tstress = .true. + tprnfor = .true. + nstep = 3 + dt = 5.0 +/ +&SYSTEM + ibrav = 0 + celldm(1) = 6.80 + nat = 2 + ntyp = 1 + ecutwfc = 25.0 + ecutrho = 100.0 + occupations = 'fixed' + nosym = .true. + noinv = .true. +/ +&ELECTRONS + conv_thr = 1.0d-8 + mixing_beta = 0.5 + diagonalization = 'david' +/ +&IONS + ion_dynamics = 'beeman' + ion_temperature = 'initial' + tempw = 300.0 +/ +&CELL + cell_dynamics = 'pr' + press = 0.0 + cell_dofree = 'all' +/ +ATOMIC_SPECIES + C 12.0107 C.UPF +ATOMIC_POSITIONS crystal + C 0.000 0.000 0.000 + C 0.255 0.245 0.250 +CELL_PARAMETERS alat + -0.500 0.000 0.500 + 0.000 0.500 0.500 + -0.500 0.500 0.000 +K_POINTS automatic + 2 2 2 0 0 0 diff --git a/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/default/vc-md/pwscf.out b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/default/vc-md/pwscf.out new file mode 100644 index 0000000000..49b16f602b --- /dev/null +++ b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/default/vc-md/pwscf.out @@ -0,0 +1,591 @@ + + Program PWSCF v.7.0 starts on 27Aug2026 at 16: 5:41 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 1 processors + + MPI processes distributed on 1 nodes + 10730 MiB available memory on the printing compute node when the environment starts + + Reading input from pwscf.in + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + file C.UPF: wavefunction(s) 3d renormalized + + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + G-vector sticks info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Sum 163 163 55 1363 1363 283 + + Using Slab Decomposition + + + + bravais-lattice index = 0 + lattice parameter (alat) = 6.8000 a.u. + unit-cell volume = 78.6080 (a.u.)^3 + number of atoms/cell = 2 + number of atomic types = 1 + number of electrons = 8.00 + number of Kohn-Sham states= 4 + kinetic-energy cutoff = 25.0000 Ry + charge density cutoff = 100.0000 Ry + scf convergence threshold = 1.0E-08 + mixing beta = 0.5000 + number of iterations used = 8 plain mixing + energy convergence thresh.= 0.0E+00 + force convergence thresh. = 0.0E+00 + press convergence thresh. = 0.0E+00 + Exchange-correlation= SLA PZ NOGX NOGC + ( 1 1 0 0 0 0 0) + nstep = 3 + + + celldm(1)= 6.800000 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( -0.500000 0.000000 0.500000 ) + a(2) = ( 0.000000 0.500000 0.500000 ) + a(3) = ( -0.500000 0.500000 0.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -1.000000 -1.000000 1.000000 ) + b(2) = ( 1.000000 1.000000 1.000000 ) + b(3) = ( -1.000000 1.000000 -1.000000 ) + + + PseudoPot. # 1 for C read from file: + /home/j1k/repositories/quantum_espresso/q-e-qe-7.6/pseudo/C.UPF + MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53 + Pseudo is Norm-conserving, Zval = 4.0 + Generated by new atomic code, or converted to UPF format + Using radial grid of 461 points, 2 beta functions with: + l(1) = 0 + l(2) = 1 + + atomic species valence mass pseudopotential + C 4.00 12.01070 C ( 1.00) + + cell mass = 1.82541 AMU + + No symmetry found + + + + Cartesian axes + + site n. atom positions (alat units) + 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 C tau( 2) = ( -0.2525000 0.2475000 0.2500000 ) + + number of k points= 8 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 + k( 2) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.2500000 + k( 3) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000 + k( 4) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.2500000 + k( 5) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.2500000 + k( 6) = ( 1.0000000 0.0000000 0.0000000), wk = 0.2500000 + k( 7) = ( 0.0000000 0.0000000 -1.0000000), wk = 0.2500000 + k( 8) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.2500000 + + Dense grid: 1363 G-vectors FFT dimensions: ( 15, 15, 15) + + Estimated max dynamical RAM per process > 1.15 MB + + Initial potential from superposition of free atoms + + starting charge 7.9999, renormalised to 8.0000 + Starting wfcs are 18 randomized atomic wfcs + + total cpu time spent up to now is 0.1 secs + + per-process dynamical memory: 7.6 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-02, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.2 secs + + total energy = -22.40342833 Ry + estimated scf accuracy < 0.14365371 Ry + + iteration # 2 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.80E-03, avg # of iterations = 1.0 + + total cpu time spent up to now is 0.2 secs + + total energy = -22.39787517 Ry + estimated scf accuracy < 0.02401280 Ry + + iteration # 3 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.00E-04, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.2 secs + + total energy = -22.39991406 Ry + estimated scf accuracy < 0.00024792 Ry + + iteration # 4 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.10E-06, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.2 secs + + total energy = -22.39994362 Ry + estimated scf accuracy < 0.00001147 Ry + + iteration # 5 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.43E-07, avg # of iterations = 2.2 + + total cpu time spent up to now is 0.2 secs + + total energy = -22.39994521 Ry + estimated scf accuracy < 0.00000008 Ry + + iteration # 6 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.05E-09, avg # of iterations = 4.2 + + total cpu time spent up to now is 0.2 secs + + total energy = -22.39994530 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 7 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.94E-10, avg # of iterations = 2.1 + + total cpu time spent up to now is 0.2 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev): + + -8.2473 13.2757 13.4746 13.6718 + + k = 0.5000-0.5000 0.5000 ( 168 PWs) bands (ev): + + -2.4925 -0.1193 10.6443 10.9003 + + k =-0.5000-0.5000-0.5000 ( 168 PWs) bands (ev): + + -2.5251 -0.0431 10.6724 10.8220 + + k = 0.0000-1.0000 0.0000 ( 174 PWs) bands (ev): + + 0.3977 0.4781 7.0897 7.1778 + + k = 0.5000 0.5000-0.5000 ( 168 PWs) bands (ev): + + -2.4580 -0.1978 10.7226 10.8686 + + k = 1.0000 0.0000 0.0000 ( 174 PWs) bands (ev): + + 0.3977 0.4781 7.0897 7.1778 + + k = 0.0000 0.0000-1.0000 ( 174 PWs) bands (ev): + + 0.4355 0.4389 7.1335 7.1367 + + k = 0.5000-0.5000-0.5000 ( 168 PWs) bands (ev): + + -2.4925 -0.1193 10.6443 10.9003 + + highest occupied level (ev): 13.6718 + +! total energy = -22.39994531 Ry + estimated scf accuracy < 6.0E-09 Ry + + convergence has been achieved in 7 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.01883685 -0.01883605 0.00050412 + atom 2 type 1 force = 0.01883685 0.01883605 -0.00050412 + + Total force = 0.037680 Total SCF correction = 0.000020 + + + Computing stress (Cartesian axis) and pressure + + total stress (Ry/bohr**3) (kbar) P= -916.12 + -0.00622887 0.00000296 -0.00011692 -916.30 0.44 -17.20 + 0.00000296 -0.00622890 -0.00011691 0.44 -916.30 -17.20 + -0.00011692 -0.00011691 -0.00622517 -17.20 -17.20 -915.75 + + + Entering Dynamics; it = 1 time = 0.00000 pico-seconds + + new lattice vectors (alat unit) : + -0.499896356 0.000102502 0.499897584 + -0.000108417 0.499891311 0.499891669 + -0.499894175 0.499895045 0.000104683 + new unit-cell volume = 78.5334 (a.u.)^3 + new positions in cryst coord +C -0.000040456 -0.000497828 0.000565822 +C 0.255040456 0.245497828 0.249434178 + new positions in cart coord (alat unit) +C -0.000262573 0.000033987 -0.000269025 +C -0.252211103 0.247439283 0.250242539 + + Ekin = 0.00285013 Ry T = 0.0 K Etot = -22.39709518 + new unit-cell volume = 78.53339 a.u.^3 ( 11.63745 Ang^3 ) + density = 3.42760 g/cm^3 + +CELL_PARAMETERS (alat= 6.80000000) + -0.499896356 0.000102502 0.499897584 + -0.000108417 0.499891311 0.499891669 + -0.499894175 0.499895045 0.000104683 + +ATOMIC_POSITIONS (crystal) +C -0.0000404564 -0.0004978283 0.0005658219 +C 0.2550404564 0.2454978283 0.2494341781 + + + + Writing config-only to output data dir ./tmp/carbon_vc_md.save/ + NEW-OLD atomic charge density approx. for the potential + extrapolated charge 7.99240, renormalised to 8.00000 + + total cpu time spent up to now is 0.3 secs + + per-process dynamical memory: 8.3 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 2.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 1.43E-08, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.3 secs + + total energy = -22.40044915 Ry + estimated scf accuracy < 0.00000125 Ry + + iteration # 2 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.56E-08, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.3 secs + + total energy = -22.40045038 Ry + estimated scf accuracy < 0.00000022 Ry + + iteration # 3 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.72E-09, avg # of iterations = 1.0 + + total cpu time spent up to now is 0.3 secs + + total energy = -22.40045038 Ry + estimated scf accuracy < 0.00000005 Ry + + iteration # 4 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.91E-10, avg # of iterations = 1.6 + + total cpu time spent up to now is 0.3 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev): + + -8.2431 13.2922 13.5191 13.6566 + + k = 0.5002-0.5002 0.5003 ( 168 PWs) bands (ev): + + -2.4888 -0.0961 10.6621 10.8957 + + k =-0.5003-0.5002-0.5002 ( 168 PWs) bands (ev): + + -2.5073 -0.0523 10.6788 10.8498 + + k =-0.0001-1.0003 0.0001 ( 174 PWs) bands (ev): + + 0.4079 0.4884 7.0966 7.1907 + + k = 0.5002 0.5003-0.5002 ( 168 PWs) bands (ev): + + -2.4464 -0.1932 10.7559 10.8602 + + k = 1.0003 0.0001 0.0001 ( 174 PWs) bands (ev): + + 0.4146 0.4812 7.1116 7.1767 + + k =-0.0001 0.0001-1.0003 ( 174 PWs) bands (ev): + + 0.4362 0.4587 7.1388 7.1511 + + k = 0.5001-0.5001-0.5001 ( 168 PWs) bands (ev): + + -2.4869 -0.1137 10.6694 10.9068 + + highest occupied level (ev): 13.6566 + +! total energy = -22.40045038 Ry + estimated scf accuracy < 6.5E-10 Ry + + convergence has been achieved in 4 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.01512090 -0.01934556 0.00458812 + atom 2 type 1 force = 0.01512090 0.01934556 -0.00458812 + + Total force = 0.035325 Total SCF correction = 0.000013 + + + Computing stress (Cartesian axis) and pressure + + total stress (Ry/bohr**3) (kbar) P= -912.36 + -0.00620210 0.00003817 -0.00011050 -912.36 5.61 -16.26 + 0.00003817 -0.00620396 -0.00010309 5.61 -912.63 -15.17 + -0.00011050 -0.00010309 -0.00620015 -16.26 -15.17 -912.07 + + + Entering Dynamics; it = 2 time = 0.00024 pico-seconds + + new lattice vectors (alat unit) : + -0.499638510 0.000357450 0.499642012 + -0.000377133 0.499621436 0.499622329 + -0.499629594 0.499632203 0.000366366 + new unit-cell volume = 78.3477 (a.u.)^3 + new positions in cryst coord +C -0.000067843 -0.001006463 0.001129509 +C 0.255067843 0.246006463 0.248870491 + new positions in cart coord (alat unit) +C -0.000530060 0.000061464 -0.000536335 +C -0.251877556 0.247344988 0.250444110 + + Ekin = 0.00337754 Ry T = 118.5 K Etot = -22.39707284 + new unit-cell volume = 78.34768 a.u.^3 ( 11.60993 Ang^3 ) + density = 3.43572 g/cm^3 + +CELL_PARAMETERS (alat= 6.80000000) + -0.499638510 0.000357450 0.499642012 + -0.000377133 0.499621436 0.499622329 + -0.499629594 0.499632203 0.000366366 + +ATOMIC_POSITIONS (crystal) +C -0.0000678425 -0.0010064635 0.0011295091 +C 0.2550678425 0.2460064635 0.2488704909 + + + + Writing config-only to output data dir ./tmp/carbon_vc_md.save/ + NEW-OLD atomic charge density approx. for the potential + extrapolated charge 7.98104, renormalised to 8.00000 + + total cpu time spent up to now is 0.4 secs + + per-process dynamical memory: 8.1 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 2.1 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 4.85E-08, avg # of iterations = 1.2 + + total cpu time spent up to now is 0.4 secs + + total energy = -22.40160358 Ry + estimated scf accuracy < 0.00000399 Ry + + iteration # 2 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.98E-08, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.4 secs + + total energy = -22.40160927 Ry + estimated scf accuracy < 0.00000077 Ry + + iteration # 3 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.57E-09, avg # of iterations = 1.0 + + total cpu time spent up to now is 0.4 secs + + total energy = -22.40160918 Ry + estimated scf accuracy < 0.00000025 Ry + + iteration # 4 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.13E-09, avg # of iterations = 1.9 + + total cpu time spent up to now is 0.4 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev): + + -8.2324 13.3300 13.5779 13.6760 + + k = 0.5006-0.5005 0.5009 ( 168 PWs) bands (ev): + + -2.4682 -0.0640 10.6983 10.9098 + + k =-0.5009-0.5006-0.5006 ( 168 PWs) bands (ev): + + -2.4724 -0.0530 10.7021 10.8979 + + k =-0.0004-1.0011 0.0003 ( 174 PWs) bands (ev): + + 0.4356 0.5114 7.1161 7.2223 + + k = 0.5005 0.5009-0.5005 ( 168 PWs) bands (ev): + + -2.4184 -0.1790 10.8010 10.8775 + + k = 1.0011 0.0004 0.0004 ( 174 PWs) bands (ev): + + 0.4453 0.5011 7.1519 7.1879 + + k =-0.0004 0.0003-1.0011 ( 174 PWs) bands (ev): + + 0.4505 0.4954 7.1593 7.1811 + + k = 0.5002-0.5002-0.5002 ( 168 PWs) bands (ev): + + -2.4735 -0.0981 10.7130 10.9427 + + highest occupied level (ev): 13.6760 + +! total energy = -22.40160920 Ry + estimated scf accuracy < 3.0E-09 Ry + + convergence has been achieved in 4 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.01150624 -0.01957838 0.00884705 + atom 2 type 1 force = 0.01150624 0.01957838 -0.00884705 + + Total force = 0.034467 Total SCF correction = 0.000020 + + + Computing stress (Cartesian axis) and pressure + + total stress (Ry/bohr**3) (kbar) P= -902.87 + -0.00613633 0.00008940 -0.00008788 -902.69 13.15 -12.93 + 0.00008940 -0.00614004 -0.00010385 13.15 -903.23 -15.28 + -0.00008788 -0.00010385 -0.00613635 -12.93 -15.28 -902.69 + + + Entering Dynamics; it = 3 time = 0.00048 pico-seconds + + new lattice vectors (alat unit) : + -0.499228850 0.000761679 0.499234862 + -0.000801920 0.499193401 0.499194620 + -0.499207354 0.499212146 0.000783175 + new unit-cell volume = 78.0530 (a.u.)^3 + new positions in cryst coord +C -0.000081862 -0.001524024 0.001689030 +C 0.255081862 0.246524024 0.248310970 + new positions in cart coord (alat unit) +C -0.000801086 0.000082339 -0.000800330 +C -0.251500580 0.247217309 0.250603696 + + Ekin = 0.00453835 Ry T = 138.9 K Etot = -22.39707085 + new unit-cell volume = 78.05297 a.u.^3 ( 11.56626 Ang^3 ) + density = 3.44869 g/cm^3 + +CELL_PARAMETERS (alat= 6.80000000) + -0.499228850 0.000761679 0.499234862 + -0.000801920 0.499193401 0.499194620 + -0.499207354 0.499212146 0.000783175 + +ATOMIC_POSITIONS (crystal) +C -0.0000818621 -0.0015240244 0.0016890298 +C 0.2550818621 0.2465240244 0.2483109702 + + + + Maximum number of iterations reached, stopping + + Writing all to output data dir ./tmp/carbon_vc_md.save/ + + init_run : 0.11s CPU 0.11s WALL ( 1 calls) + electrons : 0.15s CPU 0.16s WALL ( 3 calls) + update_pot : 0.05s CPU 0.05s WALL ( 2 calls) + forces : 0.03s CPU 0.03s WALL ( 3 calls) + stress : 0.07s CPU 0.07s WALL ( 3 calls) + + Called by init_run: + wfcinit : 0.02s CPU 0.02s WALL ( 1 calls) + potinit : 0.01s CPU 0.01s WALL ( 1 calls) + hinit0 : 0.07s CPU 0.07s WALL ( 1 calls) + + Called by electrons: + c_bands : 0.11s CPU 0.12s WALL ( 17 calls) + sum_band : 0.02s CPU 0.02s WALL ( 17 calls) + v_of_rho : 0.01s CPU 0.01s WALL ( 18 calls) + mix_rho : 0.00s CPU 0.00s WALL ( 17 calls) + + Called by c_bands: + init_us_2 : 0.01s CPU 0.01s WALL ( 328 calls) + init_us_2:cp : 0.01s CPU 0.01s WALL ( 328 calls) + cegterg : 0.10s CPU 0.11s WALL ( 136 calls) + + Called by *egterg: + cdiaghg : 0.01s CPU 0.02s WALL ( 364 calls) + h_psi : 0.09s CPU 0.10s WALL ( 404 calls) + g_psi : 0.00s CPU 0.00s WALL ( 260 calls) + + Called by h_psi: + h_psi:calbec : 0.00s CPU 0.00s WALL ( 404 calls) + vloc_psi : 0.08s CPU 0.09s WALL ( 404 calls) + add_vuspsi : 0.00s CPU 0.00s WALL ( 404 calls) + + General routines + calbec : 0.00s CPU 0.01s WALL ( 524 calls) + fft : 0.02s CPU 0.02s WALL ( 70 calls) + ffts : 0.00s CPU 0.00s WALL ( 17 calls) + fftw : 0.07s CPU 0.08s WALL ( 3642 calls) + + Parallel routines + + PWSCF : 0.46s CPU 0.50s WALL + + + This run was terminated on: 16: 5:42 27Aug2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL diff --git a/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/default/vc-md/tmp/carbon_vc_md.save/data-file-schema.xml b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/default/vc-md/tmp/carbon_vc_md.save/data-file-schema.xml new file mode 100644 index 0000000000..859a6aa0fb --- /dev/null +++ b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/default/vc-md/tmp/carbon_vc_md.save/data-file-schema.xml @@ -0,0 +1,1016 @@ + + + + + QEXSD_21.11.01 + XML file generated by PWSCF + This run was terminated on: 16: 5:42 27 Aug 2026 + + + + 1 + 1 + 1 + 1 + 1 + 1 + + + + + vc-md + from_scratch + carbon_vc_md + /home/j1k/repositories/quantum_espresso/q-e-qe-7.6/pseudo + ./tmp + true + true + true + low + 10000000 + 3 + 5.000000000000000e-5 + 5.000000000000000e-4 + 5.000000000000000e-1 + low + 100000 + + + + 1.201070000000000e1 + C.UPF + + + + + 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 + -1.717000000000000e0 1.683000000000000e0 1.700000000000000e0 + + + -3.400000000000000e0 0.000000000000000e0 3.400000000000000e0 + 0.000000000000000e0 3.400000000000000e0 3.400000000000000e0 + -3.400000000000000e0 3.400000000000000e0 0.000000000000000e0 + + + + PZ + + + false + false + false + + + 0.000000000000000e0 + fixed + + + false + 1.250000000000000e1 + 5.000000000000000e1 + + + 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3.041100000000008e-2 + 3.041291236877441e-2 + + + 7.133799999999995e-2 + 7.140278816223145e-2 + + + 6.300000000003525e-5 + 6.389617919921875e-5 + + + 4.150000000000542e-4 + 4.107952117919922e-4 + + + 2.269999999999772e-4 + 2.286434173583984e-4 + + + 2.520000000002520e-4 + 2.512931823730469e-4 + + + 5.066399999999999e-2 + 5.172085762023926e-2 + + + + diff --git a/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/default/vc-relax/pwscf.in b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/default/vc-relax/pwscf.in new file mode 100644 index 0000000000..60667b2f68 --- /dev/null +++ b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/default/vc-relax/pwscf.in @@ -0,0 +1,45 @@ +&CONTROL + calculation = 'vc-relax' + verbosity = 'default' + restart_mode = 'from_scratch' + prefix = 'carbon_vc_relax' + outdir = './tmp' + pseudo_dir = '/home/j1k/repositories/quantum_espresso/q-e-qe-7.6/pseudo' + tstress = .true. + tprnfor = .true. + nstep = 3 +/ +&SYSTEM + ibrav = 0 + celldm(1) = 6.80 + nat = 2 + ntyp = 1 + ecutwfc = 25.0 + ecutrho = 100.0 + occupations = 'fixed' +/ +&ELECTRONS + conv_thr = 1.0d-8 + mixing_beta = 0.5 + diagonalization = 'david' +/ +&IONS + ion_dynamics = 'bfgs' +/ +&CELL + cell_dynamics = 'bfgs' + press = 0.0 + press_conv_thr = 0.5 + cell_dofree = 'all' +/ +ATOMIC_SPECIES + C 12.0107 C.UPF +ATOMIC_POSITIONS crystal + C 0.000 0.000 0.000 + C 0.255 0.245 0.250 +CELL_PARAMETERS alat + -0.500 0.000 0.500 + 0.000 0.500 0.500 + -0.500 0.500 0.000 +K_POINTS automatic + 2 2 2 0 0 0 diff --git a/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/default/vc-relax/pwscf.out b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/default/vc-relax/pwscf.out new file mode 100644 index 0000000000..150a6e1893 --- /dev/null +++ b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/default/vc-relax/pwscf.out @@ -0,0 +1,677 @@ + + Program PWSCF v.7.0 starts on 27Aug2026 at 16: 5:38 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 1 processors + + MPI processes distributed on 1 nodes + 10756 MiB available memory on the printing compute node when the environment starts + + Reading input from pwscf.in + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + file C.UPF: wavefunction(s) 3d renormalized + Message from routine setup: + using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead + + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + G-vector sticks info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Sum 163 163 55 1363 1363 283 + + Using Slab Decomposition + + + + bravais-lattice index = 0 + lattice parameter (alat) = 6.8000 a.u. + unit-cell volume = 78.6080 (a.u.)^3 + number of atoms/cell = 2 + number of atomic types = 1 + number of electrons = 8.00 + number of Kohn-Sham states= 4 + kinetic-energy cutoff = 25.0000 Ry + charge density cutoff = 100.0000 Ry + scf convergence threshold = 1.0E-08 + mixing beta = 0.5000 + number of iterations used = 8 plain mixing + energy convergence thresh.= 1.0E-04 + force convergence thresh. = 1.0E-03 + press convergence thresh. = 5.0E-01 + Exchange-correlation= SLA PZ NOGX NOGC + ( 1 1 0 0 0 0 0) + nstep = 3 + + + celldm(1)= 6.800000 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( -0.500000 0.000000 0.500000 ) + a(2) = ( 0.000000 0.500000 0.500000 ) + a(3) = ( -0.500000 0.500000 0.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -1.000000 -1.000000 1.000000 ) + b(2) = ( 1.000000 1.000000 1.000000 ) + b(3) = ( -1.000000 1.000000 -1.000000 ) + + + PseudoPot. # 1 for C read from file: + /home/j1k/repositories/quantum_espresso/q-e-qe-7.6/pseudo/C.UPF + MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53 + Pseudo is Norm-conserving, Zval = 4.0 + Generated by new atomic code, or converted to UPF format + Using radial grid of 461 points, 2 beta functions with: + l(1) = 0 + l(2) = 1 + + atomic species valence mass pseudopotential + C 4.00 12.01070 C ( 1.00) + + 2 Sym. Ops. (no inversion) found + + + + Cartesian axes + + site n. atom positions (alat units) + 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 C tau( 2) = ( -0.2525000 0.2475000 0.2500000 ) + + number of k points= 6 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 + k( 2) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.5000000 + k( 3) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.5000000 + k( 4) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000 + k( 5) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.2500000 + k( 6) = ( 0.0000000 0.0000000 -1.0000000), wk = 0.2500000 + + Dense grid: 1363 G-vectors FFT dimensions: ( 15, 15, 15) + + Estimated max dynamical RAM per process > 1.13 MB + + Initial potential from superposition of free atoms + + starting charge 7.9999, renormalised to 8.0000 + Starting wfcs are 18 randomized atomic wfcs + + total cpu time spent up to now is 0.1 secs + + per-process dynamical memory: 7.8 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-02, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.1 secs + + total energy = -22.40342382 Ry + estimated scf accuracy < 0.14362724 Ry + + iteration # 2 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.80E-03, avg # of iterations = 1.0 + + total cpu time spent up to now is 0.1 secs + + total energy = -22.39786846 Ry + estimated scf accuracy < 0.02401524 Ry + + iteration # 3 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.00E-04, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.2 secs + + total energy = -22.39991366 Ry + estimated scf accuracy < 0.00024893 Ry + + iteration # 4 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.11E-06, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.2 secs + + total energy = -22.39994361 Ry + estimated scf accuracy < 0.00001169 Ry + + iteration # 5 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.46E-07, avg # of iterations = 2.3 + + total cpu time spent up to now is 0.2 secs + + total energy = -22.39994521 Ry + estimated scf accuracy < 0.00000005 Ry + + iteration # 6 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.36E-10, avg # of iterations = 4.8 + + total cpu time spent up to now is 0.2 secs + + total energy = -22.39994531 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 7 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.65E-10, avg # of iterations = 1.7 + + total cpu time spent up to now is 0.2 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev): + + -8.2473 13.2758 13.4747 13.6718 + + k = 0.5000-0.5000 0.5000 ( 168 PWs) bands (ev): + + -2.4925 -0.1193 10.6443 10.9003 + + k = 0.0000-1.0000 0.0000 ( 174 PWs) bands (ev): + + 0.3977 0.4781 7.0897 7.1778 + + k =-0.5000-0.5000-0.5000 ( 168 PWs) bands (ev): + + -2.5251 -0.0431 10.6724 10.8220 + + k = 0.5000 0.5000-0.5000 ( 168 PWs) bands (ev): + + -2.4580 -0.1978 10.7226 10.8686 + + k = 0.0000 0.0000-1.0000 ( 174 PWs) bands (ev): + + 0.4356 0.4390 7.1336 7.1367 + + highest occupied level (ev): 13.6718 + +! total energy = -22.39994531 Ry + estimated scf accuracy < 5.6E-09 Ry + + The total energy is the sum of the following terms: + one-electron contribution = 7.97826174 Ry + hartree contribution = 2.04237621 Ry + xc contribution = -7.07143819 Ry + ewald contribution = -25.34914506 Ry + + convergence has been achieved in 7 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.01883611 -0.01883611 0.00050239 + atom 2 type 1 force = 0.01883611 0.01883611 -0.00050239 + + Total force = 0.037679 Total SCF correction = 0.000008 + + + Computing stress (Cartesian axis) and pressure + + total stress (Ry/bohr**3) (kbar) P= -916.13 + -0.00622896 0.00000290 -0.00011693 -916.31 0.43 -17.20 + 0.00000290 -0.00622896 -0.00011693 0.43 -916.31 -17.20 + -0.00011693 -0.00011693 -0.00622522 -17.20 -17.20 -915.76 + + + BFGS Geometry Optimization + Energy error = 0.0E+00 Ry + Gradient error = 1.9E-02 Ry/Bohr + Cell gradient error = 9.2E+02 kbar + + number of scf cycles = 1 + number of bfgs steps = 0 + + enthalpy new = -22.3999453064 Ry + + new trust radius = 0.2761820407 bohr + new conv_thr = 0.0000000100 Ry + + new unit-cell volume = 47.31052 a.u.^3 ( 7.01070 Ang^3 ) + density = 5.68966 g/cm^3 + +CELL_PARAMETERS (alat= 6.80000000) + -0.423599588 -0.001497802 0.423646303 + -0.001425361 0.420676425 0.420723140 + -0.422101786 0.422101786 0.000000000 + +ATOMIC_POSITIONS (crystal) +C 0.0056139125 -0.0054661495 -0.0000738815 +C 0.2493860875 0.2504661495 0.2500738815 + + + + Writing config-only to output data dir ./tmp/carbon_vc_relax.save/ + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 6.829E-02 0.000E+00 + extrapolated charge 2.70778, renormalised to 8.00000 + + total cpu time spent up to now is 0.3 secs + + per-process dynamical memory: 8.3 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 6.2 + + negative rho (up, down): 1.303E-02 0.000E+00 + + total cpu time spent up to now is 0.3 secs + + total energy = -22.03157920 Ry + estimated scf accuracy < 0.92224858 Ry + + iteration # 2 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-02, avg # of iterations = 2.0 + + negative rho (up, down): 7.842E-05 0.000E+00 + + total cpu time spent up to now is 0.3 secs + + total energy = -22.21640100 Ry + estimated scf accuracy < 0.11242645 Ry + + iteration # 3 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.41E-03, avg # of iterations = 1.0 + + total cpu time spent up to now is 0.3 secs + + total energy = -22.21714259 Ry + estimated scf accuracy < 0.01077848 Ry + + iteration # 4 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.35E-04, avg # of iterations = 1.0 + + total cpu time spent up to now is 0.3 secs + + total energy = -22.21732492 Ry + estimated scf accuracy < 0.00012357 Ry + + iteration # 5 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.54E-06, avg # of iterations = 2.2 + + total cpu time spent up to now is 0.3 secs + + total energy = -22.21734753 Ry + estimated scf accuracy < 0.00000236 Ry + + iteration # 6 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.94E-08, avg # of iterations = 2.5 + + total cpu time spent up to now is 0.3 secs + + total energy = -22.21734818 Ry + estimated scf accuracy < 0.00000030 Ry + + iteration # 7 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.70E-09, avg # of iterations = 3.0 + + total cpu time spent up to now is 0.3 secs + + total energy = -22.21734820 Ry + estimated scf accuracy < 0.00000076 Ry + + iteration # 8 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.70E-09, avg # of iterations = 2.2 + + total cpu time spent up to now is 0.3 secs + + total energy = -22.21734824 Ry + estimated scf accuracy < 0.00000006 Ry + + iteration # 9 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.97E-10, avg # of iterations = 3.2 + + total cpu time spent up to now is 0.3 secs + + total energy = -22.21734827 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 10 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.67E-10, avg # of iterations = 1.2 + + total cpu time spent up to now is 0.3 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev): + + -5.2442 23.5769 23.8556 24.1617 + + k = 0.5943-0.5902 0.5922 ( 168 PWs) bands (ev): + + 3.7692 4.1335 19.4189 19.8392 + + k = 0.0001-1.1845-0.0041 ( 174 PWs) bands (ev): + + 6.9053 6.9422 13.9493 14.0527 + + k =-0.5942-0.5942-0.5963 ( 168 PWs) bands (ev): + + 3.7281 4.2807 19.4347 19.6829 + + k = 0.5901 0.5901-0.5881 ( 168 PWs) bands (ev): + + 3.8152 3.9812 19.5740 19.8105 + + k =-0.0041-0.0041-1.1843 ( 174 PWs) bands (ev): + + 6.9151 6.9242 13.9996 14.0149 + + highest occupied level (ev): 24.1617 + +! total energy = -22.21734826 Ry + estimated scf accuracy < 3.8E-09 Ry + + The total energy is the sum of the following terms: + one-electron contribution = 14.16092300 Ry + hartree contribution = 1.66734465 Ry + xc contribution = -8.02494900 Ry + ewald contribution = -30.02066691 Ry + + convergence has been achieved in 10 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.06180616 0.06180616 -0.00019792 + atom 2 type 1 force = -0.06180616 -0.06180616 0.00019792 + + Total force = 0.123613 Total SCF correction = 0.000002 + + + Computing stress (Cartesian axis) and pressure + + total stress (Ry/bohr**3) (kbar) P= 4338.80 + 0.02949335 -0.00001480 0.00171486 4338.62 -2.18 252.27 + -0.00001480 0.02949335 0.00171486 -2.18 4338.62 252.27 + 0.00171486 0.00171486 0.02949698 252.27 252.27 4339.15 + + Energy error = 1.8E-01 Ry + Gradient error = 6.2E-02 Ry/Bohr + Cell gradient error = 4.3E+03 kbar + + number of scf cycles = 2 + number of bfgs steps = 1 + + enthalpy old = -22.3999453064 Ry + enthalpy new = -22.2173482638 Ry + + CASE: enthalpy _new > enthalpy _old + + new trust radius = 0.0707695799 bohr + new conv_thr = 0.0000000100 Ry + + new unit-cell volume = 68.80864 a.u.^3 ( 10.19639 Ang^3 ) + density = 3.91202 g/cm^3 + +CELL_PARAMETERS (alat= 6.80000000) + -0.478697939 -0.000417619 0.478710964 + -0.000397421 0.477882899 0.477895924 + -0.478280320 0.478280320 0.000000000 + +ATOMIC_POSITIONS (crystal) +C 0.0015652783 -0.0015240788 -0.0000205997 +C 0.2534347217 0.2465240788 0.2500205997 + + + + Writing config-only to output data dir ./tmp/carbon_vc_relax.save/ + NEW-OLD atomic charge density approx. for the potential + extrapolated charge 10.49945, renormalised to 8.00000 + + total cpu time spent up to now is 0.4 secs + + per-process dynamical memory: 8.2 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 5.3 + + total cpu time spent up to now is 0.4 secs + + total energy = -22.37450098 Ry + estimated scf accuracy < 0.01002980 Ry + + iteration # 2 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.25E-04, avg # of iterations = 3.0 + + total cpu time spent up to now is 0.4 secs + + total energy = -22.44557701 Ry + estimated scf accuracy < 0.01956889 Ry + + iteration # 3 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.25E-04, avg # of iterations = 1.0 + + total cpu time spent up to now is 0.4 secs + + total energy = -22.43923807 Ry + estimated scf accuracy < 0.01085646 Ry + + iteration # 4 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.25E-04, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.4 secs + + total energy = -22.44062523 Ry + estimated scf accuracy < 0.00013333 Ry + + iteration # 5 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.67E-06, avg # of iterations = 1.7 + + total cpu time spent up to now is 0.4 secs + + total energy = -22.44058599 Ry + estimated scf accuracy < 0.00008505 Ry + + iteration # 6 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.06E-06, avg # of iterations = 1.8 + + total cpu time spent up to now is 0.4 secs + + total energy = -22.44059205 Ry + estimated scf accuracy < 0.00000181 Ry + + iteration # 7 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.27E-08, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.5 secs + + total energy = -22.44059243 Ry + estimated scf accuracy < 0.00000018 Ry + + iteration # 8 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.26E-09, avg # of iterations = 1.0 + + total cpu time spent up to now is 0.5 secs + + total energy = -22.44059234 Ry + estimated scf accuracy < 0.00000015 Ry + + iteration # 9 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.88E-09, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.5 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev): + + -7.6010 15.7069 15.7843 15.8681 + + k = 0.5232-0.5223 0.5227 ( 168 PWs) bands (ev): + + -1.0391 0.7778 12.6931 12.7875 + + k = 0.0000-1.0454-0.0009 ( 174 PWs) bands (ev): + + 1.9301 1.9342 8.6253 8.6982 + + k =-0.5231-0.5231-0.5236 ( 168 PWs) bands (ev): + + -1.0245 0.8037 12.6882 12.7407 + + k = 0.5222 0.5222-0.5218 ( 168 PWs) bands (ev): + + -1.0558 0.7538 12.7379 12.7943 + + k =-0.0009-0.0009-1.0454 ( 174 PWs) bands (ev): + + 1.9311 1.9322 8.6619 8.6626 + + highest occupied level (ev): 15.8681 + +! total energy = -22.44059236 Ry + estimated scf accuracy < 4.3E-10 Ry + + The total energy is the sum of the following terms: + one-electron contribution = 9.42217134 Ry + hartree contribution = 1.94056750 Ry + xc contribution = -7.30324522 Ry + ewald contribution = -26.50008599 Ry + + convergence has been achieved in 9 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.00725136 -0.00725136 -0.00034893 + atom 2 type 1 force = 0.00725136 0.00725136 0.00034893 + + Total force = 0.014511 Total SCF correction = 0.000003 + + + Computing stress (Cartesian axis) and pressure + + total stress (Ry/bohr**3) (kbar) P= -225.01 + -0.00152917 -0.00000646 0.00003160 -224.95 -0.95 4.65 + -0.00000646 -0.00152917 0.00003160 -0.95 -224.95 4.65 + 0.00003160 0.00003160 -0.00153048 4.65 4.65 -225.14 + + Energy error = 4.1E-02 Ry + Gradient error = 7.3E-03 Ry/Bohr + Cell gradient error = 2.3E+02 kbar + + number of scf cycles = 3 + number of bfgs steps = 1 + + enthalpy old = -22.3999453064 Ry + enthalpy new = -22.4405923590 Ry + + CASE: enthalpy _new < enthalpy _old + + new trust radius = 0.0221463754 bohr + + The maximum number of steps has been reached. + + End of BFGS Geometry Optimization + new unit-cell volume = 66.13411 a.u.^3 ( 9.80006 Ang^3 ) + density = 4.07023 g/cm^3 + +CELL_PARAMETERS (alat= 6.80000000) + -0.471674750 0.000438080 0.471659484 + 0.000253924 0.472366755 0.472351624 + -0.472112831 0.472112831 -0.000000000 + +ATOMIC_POSITIONS (crystal) +C 0.0029618955 -0.0030739067 0.0000560056 +C 0.2520381045 0.2480739067 0.2499439944 + + + + Writing config-only to output data dir ./tmp/carbon_vc_relax.save/ + NEW-OLD atomic charge density approx. for the potential + extrapolated charge 7.67648, renormalised to 8.00000 + + Writing all to output data dir ./tmp/carbon_vc_relax.save/ + + init_run : 0.10s CPU 0.11s WALL ( 1 calls) + electrons : 0.18s CPU 0.20s WALL ( 3 calls) + update_pot : 0.08s CPU 0.08s WALL ( 3 calls) + forces : 0.03s CPU 0.03s WALL ( 3 calls) + stress : 0.07s CPU 0.07s WALL ( 3 calls) + + Called by init_run: + wfcinit : 0.02s CPU 0.02s WALL ( 1 calls) + potinit : 0.01s CPU 0.01s WALL ( 1 calls) + hinit0 : 0.07s CPU 0.08s WALL ( 1 calls) + + Called by electrons: + c_bands : 0.13s CPU 0.15s WALL ( 26 calls) + sum_band : 0.02s CPU 0.03s WALL ( 26 calls) + v_of_rho : 0.01s CPU 0.01s WALL ( 30 calls) + mix_rho : 0.01s CPU 0.01s WALL ( 26 calls) + + Called by c_bands: + init_us_2 : 0.01s CPU 0.01s WALL ( 354 calls) + init_us_2:cp : 0.01s CPU 0.01s WALL ( 354 calls) + cegterg : 0.12s CPU 0.14s WALL ( 156 calls) + + Called by *egterg: + cdiaghg : 0.02s CPU 0.02s WALL ( 504 calls) + h_psi : 0.10s CPU 0.11s WALL ( 522 calls) + g_psi : 0.00s CPU 0.00s WALL ( 360 calls) + + Called by h_psi: + h_psi:calbec : 0.01s CPU 0.01s WALL ( 522 calls) + vloc_psi : 0.09s CPU 0.10s WALL ( 522 calls) + add_vuspsi : 0.00s CPU 0.00s WALL ( 522 calls) + + General routines + calbec : 0.01s CPU 0.01s WALL ( 612 calls) + fft : 0.02s CPU 0.02s WALL ( 105 calls) + ffts : 0.00s CPU 0.00s WALL ( 26 calls) + fftw : 0.08s CPU 0.08s WALL ( 4516 calls) + davcio : 0.00s CPU 0.00s WALL ( 6 calls) + + Parallel routines + + PWSCF : 0.52s CPU 0.55s WALL + + + This run was terminated on: 16: 5:39 27Aug2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= +STOP 3 diff --git a/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/default/vc-relax/tmp/carbon_vc_relax.save/data-file-schema.xml b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/default/vc-relax/tmp/carbon_vc_relax.save/data-file-schema.xml new file mode 100644 index 0000000000..d5a44ed91f --- /dev/null +++ b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/default/vc-relax/tmp/carbon_vc_relax.save/data-file-schema.xml @@ -0,0 +1,1013 @@ + + + + + QEXSD_21.11.01 + XML file generated by PWSCF + This run was terminated on: 16: 5:39 27 Aug 2026 + + + + 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b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/high/bands/pwscf.in new file mode 100644 index 0000000000..57e9d61dac --- /dev/null +++ b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/high/bands/pwscf.in @@ -0,0 +1,38 @@ +&CONTROL + calculation = 'bands' + verbosity = 'high' + restart_mode = 'from_scratch' + prefix = 'carbon' + outdir = './tmp' + pseudo_dir = '/home/j1k/repositories/quantum_espresso/q-e-qe-7.6/pseudo' + tstress = .true. + tprnfor = .true. +/ +&SYSTEM + ibrav = 2 + celldm(1) = 6.80 + nat = 2 + ntyp = 1 + ecutwfc = 25.0 + ecutrho = 100.0 + occupations = 'fixed' + nbnd = 8 +/ +&ELECTRONS + conv_thr = 1.0d-8 + mixing_beta = 0.5 + diagonalization = 'david' + startingpot = 'file' + startingwfc = 'atomic+random' +/ +ATOMIC_SPECIES + C 12.0107 C.UPF +ATOMIC_POSITIONS crystal + C 0.000 0.000 0.000 + C 0.250 0.250 0.250 +K_POINTS crystal_b + 4 + 0.000 0.000 0.000 8 + 0.000 0.500 0.500 8 + 0.500 0.500 0.500 8 + 0.000 0.000 0.000 1 diff --git a/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/high/bands/pwscf.out b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/high/bands/pwscf.out new file mode 100644 index 0000000000..07e8c651de --- /dev/null +++ b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/high/bands/pwscf.out @@ -0,0 +1,995 @@ + + Program PWSCF v.7.0 starts on 27Aug2026 at 16: 5:34 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 1 processors + + MPI processes distributed on 1 nodes + 10789 MiB available memory on the printing compute node when the environment starts + + Reading input from pwscf.in + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + + Atomic positions and unit cell read from directory: + ./tmp/carbon.save/ + Atomic positions from file used, from input discarded + + file C.UPF: wavefunction(s) 3d renormalized + + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + G-vector sticks info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Sum 163 163 55 1363 1363 283 + + Using Slab Decomposition + + + + bravais-lattice index = 2 + lattice parameter (alat) = 6.8000 a.u. + unit-cell volume = 78.6080 (a.u.)^3 + number of atoms/cell = 2 + number of atomic types = 1 + number of electrons = 8.00 + number of Kohn-Sham states= 8 + kinetic-energy cutoff = 25.0000 Ry + charge density cutoff = 100.0000 Ry + Exchange-correlation= SLA PZ NOGX NOGC + ( 1 1 0 0 0 0 0) + + celldm(1)= 6.800000 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( -0.500000 0.000000 0.500000 ) + a(2) = ( 0.000000 0.500000 0.500000 ) + a(3) = ( -0.500000 0.500000 0.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -1.000000 -1.000000 1.000000 ) + b(2) = ( 1.000000 1.000000 1.000000 ) + b(3) = ( -1.000000 1.000000 -1.000000 ) + + + PseudoPot. # 1 for C read from file: + /home/j1k/repositories/quantum_espresso/q-e-qe-7.6/pseudo/C.UPF + MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53 + Pseudo is Norm-conserving, Zval = 4.0 + Generated by new atomic code, or converted to UPF format + Using radial grid of 461 points, 2 beta functions with: + l(1) = 0 + l(2) = 1 + + atomic species valence mass pseudopotential + C 4.00 12.01070 C ( 1.00) + + 48 Sym. Ops., with inversion, found (24 have fractional translation) + + + s frac. trans. + + isym = 1 identity + + cryst. s( 1) = ( 1 0 0 ) + ( 0 1 0 ) + ( 0 0 1 ) + + cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 2 180 deg rotation - cart. axis [0,0,1] + + cryst. s( 2) = ( 0 1 -1 ) + ( 1 0 -1 ) + ( 0 0 -1 ) + + cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 3 180 deg rotation - cart. axis [0,1,0] + + cryst. s( 3) = ( -1 0 0 ) + ( -1 0 1 ) + ( -1 1 0 ) + + cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + isym = 4 180 deg rotation - cart. axis [1,0,0] + + cryst. s( 4) = ( 0 -1 1 ) + ( 0 -1 0 ) + ( 1 -1 0 ) + + cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + isym = 5 180 deg rotation - cart. axis [1,1,0] + + cryst. s( 5) = ( 0 -1 0 ) f =( -0.2500000 ) + ( -1 0 0 ) ( -0.2500000 ) + ( 0 0 -1 ) ( -0.2500000 ) + + cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.2500000 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.2500000 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.2500000 ) + + + isym = 6 180 deg rotation - cart. axis [1,-1,0] + + cryst. s( 6) = ( -1 0 1 ) f =( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) + + cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.2500000 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.2500000 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.2500000 ) + + + isym = 7 90 deg rotation - cart. axis [0,0,-1] + + cryst. s( 7) = ( 0 1 0 ) f =( -0.2500000 ) + ( 0 1 -1 ) ( -0.2500000 ) + ( -1 1 0 ) ( -0.2500000 ) + + cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.2500000 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.2500000 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.2500000 ) + + + isym = 8 90 deg rotation - cart. axis [0,0,1] + + cryst. s( 8) = ( 1 0 -1 ) f =( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) + + cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.2500000 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.2500000 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.2500000 ) + + + isym = 9 180 deg rotation - cart. axis [1,0,1] + + cryst. s( 9) = ( -1 0 0 ) f =( -0.2500000 ) + ( 0 0 -1 ) ( -0.2500000 ) + ( 0 -1 0 ) ( -0.2500000 ) + + cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) f =( 0.2500000 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.2500000 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.2500000 ) + + + isym = 10 180 deg rotation - cart. axis [-1,0,1] + + cryst. s(10) = ( 1 0 0 ) f =( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) + + cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( 0.2500000 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.2500000 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.2500000 ) + + + isym = 11 90 deg rotation - cart. axis [0,1,0] + + cryst. s(11) = ( 0 1 -1 ) f =( -0.2500000 ) + ( -1 1 0 ) ( -0.2500000 ) + ( 0 1 0 ) ( -0.2500000 ) + + cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) f =( 0.2500000 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.2500000 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.2500000 ) + + + isym = 12 90 deg rotation - cart. axis [0,-1,0] + + cryst. s(12) = ( 0 -1 1 ) f =( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) + + cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) f =( 0.2500000 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.2500000 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.2500000 ) + + + isym = 13 180 deg rotation - cart. axis [0,1,1] + + cryst. s(13) = ( -1 1 0 ) f =( -0.2500000 ) + ( 0 1 0 ) ( -0.2500000 ) + ( 0 1 -1 ) ( -0.2500000 ) + + cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.2500000 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.2500000 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.2500000 ) + + + isym = 14 180 deg rotation - cart. axis [0,1,-1] + + cryst. s(14) = ( 0 0 -1 ) f =( -0.2500000 ) + ( 0 -1 0 ) ( -0.2500000 ) + ( -1 0 0 ) ( -0.2500000 ) + + cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.2500000 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.2500000 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.2500000 ) + + + isym = 15 90 deg rotation - cart. axis [-1,0,0] + + cryst. s(15) = ( 0 0 1 ) f =( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) + + cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.2500000 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.2500000 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.2500000 ) + + + isym = 16 90 deg rotation - cart. axis [1,0,0] + + cryst. s(16) = ( 1 -1 0 ) f =( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) + + cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.2500000 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.2500000 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.2500000 ) + + + isym = 17 120 deg rotation - cart. axis [-1,-1,-1] + + cryst. s(17) = ( -1 0 1 ) + ( -1 1 0 ) + ( -1 0 0 ) + + cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + + + isym = 18 120 deg rotation - cart. axis [-1,1,1] + + cryst. s(18) = ( 0 1 0 ) + ( 0 0 1 ) + ( 1 0 0 ) + + cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + + + isym = 19 120 deg rotation - cart. axis [1,1,-1] + + cryst. s(19) = ( 1 0 -1 ) + ( 0 0 -1 ) + ( 0 1 -1 ) + + cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + + + isym = 20 120 deg rotation - cart. axis [1,-1,1] + + cryst. s(20) = ( 0 -1 0 ) + ( 1 -1 0 ) + ( 0 -1 1 ) + + cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + + + isym = 21 120 deg rotation - cart. axis [1,1,1] + + cryst. s(21) = ( 0 0 -1 ) + ( 0 1 -1 ) + ( 1 0 -1 ) + + cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + + + isym = 22 120 deg rotation - cart. axis [-1,1,-1] + + cryst. s(22) = ( -1 1 0 ) + ( -1 0 0 ) + ( -1 0 1 ) + + cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + + + isym = 23 120 deg rotation - cart. axis [1,-1,-1] + + cryst. s(23) = ( 0 0 1 ) + ( 1 0 0 ) + ( 0 1 0 ) + + cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + + + isym = 24 120 deg rotation - cart. axis [-1,-1,1] + + cryst. s(24) = ( 1 -1 0 ) + ( 0 -1 1 ) + ( 0 -1 0 ) + + cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + + + isym = 25 inversion + + cryst. s(25) = ( -1 0 0 ) f =( -0.2500000 ) + ( 0 -1 0 ) ( -0.2500000 ) + ( 0 0 -1 ) ( -0.2500000 ) + + cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.2500000 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.2500000 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.2500000 ) + + + isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] + + cryst. s(26) = ( 0 -1 1 ) f =( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) + + cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.2500000 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.2500000 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.2500000 ) + + + isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] + + cryst. s(27) = ( 1 0 0 ) f =( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) + + cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.2500000 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.2500000 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.2500000 ) + + + isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] + + cryst. s(28) = ( 0 1 -1 ) f =( -0.2500000 ) + ( 0 1 0 ) ( -0.2500000 ) + ( -1 1 0 ) ( -0.2500000 ) + + cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.2500000 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.2500000 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.2500000 ) + + + isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] + + cryst. s(29) = ( 0 1 0 ) + ( 1 0 0 ) + ( 0 0 1 ) + + cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] + + cryst. s(30) = ( 1 0 -1 ) + ( 0 1 -1 ) + ( 0 0 -1 ) + + cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] + + cryst. s(31) = ( 0 -1 0 ) + ( 0 -1 1 ) + ( 1 -1 0 ) + + cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] + + cryst. s(32) = ( -1 0 1 ) + ( -1 0 0 ) + ( -1 1 0 ) + + cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] + + cryst. s(33) = ( 1 0 0 ) + ( 0 0 1 ) + ( 0 1 0 ) + + cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + + + isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] + + cryst. s(34) = ( -1 0 0 ) + ( -1 1 0 ) + ( -1 0 1 ) + + cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + + + isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] + + cryst. s(35) = ( 0 -1 1 ) + ( 1 -1 0 ) + ( 0 -1 0 ) + + cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + + + isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] + + cryst. s(36) = ( 0 1 -1 ) + ( 0 0 -1 ) + ( 1 0 -1 ) + + cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + + + isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] + + cryst. s(37) = ( 1 -1 0 ) + ( 0 -1 0 ) + ( 0 -1 1 ) + + cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + + + isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] + + cryst. s(38) = ( 0 0 1 ) + ( 0 1 0 ) + ( 1 0 0 ) + + cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + + + isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] + + cryst. s(39) = ( 0 0 -1 ) + ( 1 0 -1 ) + ( 0 1 -1 ) + + cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + + + isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] + + cryst. s(40) = ( -1 1 0 ) + ( -1 0 1 ) + ( -1 0 0 ) + + cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + + + isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] + + cryst. s(41) = ( 1 0 -1 ) f =( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) + + cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.2500000 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.2500000 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.2500000 ) + + + isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] + + cryst. s(42) = ( 0 -1 0 ) f =( -0.2500000 ) + ( 0 0 -1 ) ( -0.2500000 ) + ( -1 0 0 ) ( -0.2500000 ) + + cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.2500000 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.2500000 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.2500000 ) + + + isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] + + cryst. s(43) = ( -1 0 1 ) f =( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) + + cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.2500000 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.2500000 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.2500000 ) + + + isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] + + cryst. s(44) = ( 0 1 0 ) f =( -0.2500000 ) + ( -1 1 0 ) ( -0.2500000 ) + ( 0 1 -1 ) ( -0.2500000 ) + + cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.2500000 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.2500000 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.2500000 ) + + + isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] + + cryst. s(45) = ( 0 0 1 ) f =( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) + + cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( 0.2500000 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.2500000 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.2500000 ) + + + isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] + + cryst. s(46) = ( 1 -1 0 ) f =( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) + + cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( 0.2500000 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.2500000 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.2500000 ) + + + isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] + + cryst. s(47) = ( 0 0 -1 ) f =( -0.2500000 ) + ( -1 0 0 ) ( -0.2500000 ) + ( 0 -1 0 ) ( -0.2500000 ) + + cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( 0.2500000 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.2500000 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.2500000 ) + + + isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] + + cryst. s(48) = ( -1 1 0 ) f =( -0.2500000 ) + ( 0 1 -1 ) ( -0.2500000 ) + ( 0 1 0 ) ( -0.2500000 ) + + cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( 0.2500000 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.2500000 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.2500000 ) + + + point group O_h (m-3m) + there are 10 classes + the character table: + + E 8C3 3C2 6C4 6C2' i 8S6 3s_h 6S4 6s_d +A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 +A_2g 1.00 1.00 1.00 -1.00 -1.00 1.00 1.00 1.00 -1.00 -1.00 +E_g 2.00 -1.00 2.00 0.00 0.00 2.00 -1.00 2.00 0.00 0.00 +T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 0.00 -1.00 1.00 -1.00 +T_2g 3.00 0.00 -1.00 -1.00 1.00 3.00 0.00 -1.00 -1.00 1.00 +A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 +A_2u 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 1.00 1.00 +E_u 2.00 -1.00 2.00 0.00 0.00 -2.00 1.00 -2.00 0.00 0.00 +T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 0.00 1.00 -1.00 1.00 +T_2u 3.00 0.00 -1.00 -1.00 1.00 -3.00 0.00 1.00 1.00 -1.00 + + the symmetry operations in each class and the name of the first element: + + E 1 + identity + 8C3 17 19 20 18 24 21 22 23 + 120 deg rotation - cart. axis [-1,-1,-1] + 3C2 2 4 3 + 180 deg rotation - cart. axis [0,0,1] + 6C4 7 8 15 16 12 11 + 90 deg rotation - cart. axis [0,0,-1] + 6C2' 5 6 14 13 10 9 + 180 deg rotation - cart. axis [1,1,0] + i 25 + inversion + 8S6 41 43 44 42 48 45 46 47 + inv. 120 deg rotation - cart. axis [-1,-1,-1] + 3s_h 26 28 27 + inv. 180 deg rotation - cart. axis [0,0,1] + 6S4 31 32 39 40 36 35 + inv. 90 deg rotation - cart. axis [0,0,-1] + 6s_d 29 30 38 37 34 33 + inv. 180 deg rotation - cart. axis [1,1,0] + + Cartesian axes + + site n. atom positions (alat units) + 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 C tau( 2) = ( -0.2500000 0.2500000 0.2500000 ) + + Crystallographic axes + + site n. atom positions (cryst. coord.) + 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) + + number of k points= 25 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0800000 + k( 2) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0800000 + k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0800000 + k( 4) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0800000 + k( 5) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0800000 + k( 6) = ( 0.0000000 0.6250000 0.0000000), wk = 0.0800000 + k( 7) = ( 0.0000000 0.7500000 0.0000000), wk = 0.0800000 + k( 8) = ( 0.0000000 0.8750000 0.0000000), wk = 0.0800000 + k( 9) = ( 0.0000000 1.0000000 0.0000000), wk = 0.0800000 + k( 10) = ( -0.0625000 0.9375000 0.0625000), wk = 0.0800000 + k( 11) = ( -0.1250000 0.8750000 0.1250000), wk = 0.0800000 + k( 12) = ( -0.1875000 0.8125000 0.1875000), wk = 0.0800000 + k( 13) = ( -0.2500000 0.7500000 0.2500000), wk = 0.0800000 + k( 14) = ( -0.3125000 0.6875000 0.3125000), wk = 0.0800000 + k( 15) = ( -0.3750000 0.6250000 0.3750000), wk = 0.0800000 + k( 16) = ( -0.4375000 0.5625000 0.4375000), wk = 0.0800000 + k( 17) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0800000 + k( 18) = ( -0.4375000 0.4375000 0.4375000), wk = 0.0800000 + k( 19) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0800000 + k( 20) = ( -0.3125000 0.3125000 0.3125000), wk = 0.0800000 + k( 21) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0800000 + k( 22) = ( -0.1875000 0.1875000 0.1875000), wk = 0.0800000 + k( 23) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0800000 + k( 24) = ( -0.0625000 0.0625000 0.0625000), wk = 0.0800000 + k( 25) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0800000 + + cryst. coord. + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0800000 + k( 2) = ( 0.0000000 0.0625000 0.0625000), wk = 0.0800000 + k( 3) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0800000 + k( 4) = ( 0.0000000 0.1875000 0.1875000), wk = 0.0800000 + k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0800000 + k( 6) = ( 0.0000000 0.3125000 0.3125000), wk = 0.0800000 + k( 7) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0800000 + k( 8) = ( 0.0000000 0.4375000 0.4375000), wk = 0.0800000 + k( 9) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0800000 + k( 10) = ( 0.0625000 0.5000000 0.5000000), wk = 0.0800000 + k( 11) = ( 0.1250000 0.5000000 0.5000000), wk = 0.0800000 + k( 12) = ( 0.1875000 0.5000000 0.5000000), wk = 0.0800000 + k( 13) = ( 0.2500000 0.5000000 0.5000000), wk = 0.0800000 + k( 14) = ( 0.3125000 0.5000000 0.5000000), wk = 0.0800000 + k( 15) = ( 0.3750000 0.5000000 0.5000000), wk = 0.0800000 + k( 16) = ( 0.4375000 0.5000000 0.5000000), wk = 0.0800000 + k( 17) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0800000 + k( 18) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0800000 + k( 19) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0800000 + k( 20) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0800000 + k( 21) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0800000 + k( 22) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0800000 + k( 23) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0800000 + k( 24) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0800000 + k( 25) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0800000 + + Dense grid: 1363 G-vectors FFT dimensions: ( 16, 16, 16) + + Dynamical RAM for wfc: 0.02 MB + + Dynamical RAM for wfc (w. buffer): 0.02 MB + + Dynamical RAM for str. fact: 0.02 MB + + Dynamical RAM for local pot: 0.00 MB + + Dynamical RAM for nlocal pot: 0.02 MB + + Dynamical RAM for qrad: 0.07 MB + + Dynamical RAM for rho,v,vnew: 0.16 MB + + Dynamical RAM for G-vectors: 0.09 MB + + Dynamical RAM for h,s,v(r/c): 0.01 MB + + Dynamical RAM for : 0.00 MB + + Dynamical RAM for psi: 0.04 MB + + Dynamical RAM for hpsi: 0.04 MB + + Dynamical RAM for wfcinit/wfcrot: 0.10 MB + + Estimated static dynamical RAM per process > 0.57 MB + + Estimated max dynamical RAM per process > 0.67 MB + + The potential is recalculated from file : + ./tmp/carbon.save/charge-density + + Starting wfcs are 18 randomized atomic wfcs + + Band Structure Calculation + Davidson diagonalization with overlap + + Computing kpt #: 1 of 25 + total cpu time spent up to now is 0.2 secs + + Computing kpt #: 2 of 25 + total cpu time spent up to now is 0.2 secs + + Computing kpt #: 3 of 25 + total cpu time spent up to now is 0.2 secs + + Computing kpt #: 4 of 25 + total cpu time spent up to now is 0.3 secs + + Computing kpt #: 5 of 25 + total cpu time spent up to now is 0.3 secs + + Computing kpt #: 6 of 25 + total cpu time spent up to now is 0.3 secs + + Computing kpt #: 7 of 25 + total cpu time spent up to now is 0.3 secs + + Computing kpt #: 8 of 25 + total cpu time spent up to now is 0.3 secs + + Computing kpt #: 9 of 25 + total cpu time spent up to now is 0.3 secs + + Computing kpt #: 10 of 25 + total cpu time spent up to now is 0.3 secs + + Computing kpt #: 11 of 25 + total cpu time spent up to now is 0.3 secs + + Computing kpt #: 12 of 25 + total cpu time spent up to now is 0.4 secs + + Computing kpt #: 13 of 25 + total cpu time spent up to now is 0.4 secs + + Computing kpt #: 14 of 25 + total cpu time spent up to now is 0.4 secs + + Computing kpt #: 15 of 25 + total cpu time spent up to now is 0.4 secs + + Computing kpt #: 16 of 25 + total cpu time spent up to now is 0.4 secs + + Computing kpt #: 17 of 25 + total cpu time spent up to now is 0.4 secs + + Computing kpt #: 18 of 25 + total cpu time spent up to now is 0.4 secs + + Computing kpt #: 19 of 25 + total cpu time spent up to now is 0.4 secs + + Computing kpt #: 20 of 25 + total cpu time spent up to now is 0.5 secs + + Computing kpt #: 21 of 25 + total cpu time spent up to now is 0.5 secs + + Computing kpt #: 22 of 25 + total cpu time spent up to now is 0.5 secs + + Computing kpt #: 23 of 25 + total cpu time spent up to now is 0.5 secs + + Computing kpt #: 24 of 25 + total cpu time spent up to now is 0.5 secs + + Computing kpt #: 25 of 25 + total cpu time spent up to now is 0.5 secs + + ethr = 1.25E-10, avg # of iterations = 13.2 + + total cpu time spent up to now is 0.5 secs + + End of band structure calculation + + k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev): + + -8.2471 13.4732 13.4732 13.4732 18.8447 18.8447 18.8447 25.5232 + + k = 0.0000 0.1250 0.0000 ( 169 PWs) bands (ev): + + -8.1009 12.9011 12.9011 13.0930 18.6944 19.5488 19.5488 25.6854 + + k = 0.0000 0.2500 0.0000 ( 165 PWs) bands (ev): + + -7.6630 11.7113 11.7113 12.1747 18.4123 21.1448 21.1448 25.7683 + + k = 0.0000 0.3750 0.0000 ( 165 PWs) bands (ev): + + -6.9528 10.4751 10.4751 10.6872 17.8760 22.9959 22.9959 24.7895 + + k = 0.0000 0.5000 0.0000 ( 165 PWs) bands (ev): + + -5.9511 8.8522 9.3293 9.3293 17.3995 22.8914 24.9783 24.9783 + + k = 0.0000 0.6250 0.0000 ( 170 PWs) bands (ev): + + -4.7077 6.7489 8.3891 8.3891 17.1303 20.9031 26.8694 26.8694 + + k = 0.0000 0.7500 0.0000 ( 170 PWs) bands (ev): + + -3.1868 4.6255 7.7045 7.7045 16.9622 19.3584 28.6079 28.6079 + + k = 0.0000 0.8750 0.0000 ( 162 PWs) bands (ev): + + -1.4333 2.5159 7.3397 7.3397 17.0704 18.2331 30.2389 30.2389 + + k = 0.0000 1.0000 0.0000 ( 174 PWs) bands (ev): + + 0.4384 0.4384 7.1335 7.1335 17.4489 17.4489 30.5877 30.5877 + + k =-0.0625 0.9375 0.0625 ( 168 PWs) bands (ev): + + -0.4247 1.4833 6.8282 7.2417 17.4411 18.1774 30.1990 30.3405 + + k =-0.1250 0.8750 0.1250 ( 168 PWs) bands (ev): + + -1.2108 2.5373 6.0636 7.5228 17.7304 19.7682 29.3113 29.3892 + + k =-0.1875 0.8125 0.1875 ( 168 PWs) bands (ev): + + -1.8071 3.0587 5.7319 7.9754 18.2337 21.9268 27.9069 28.0388 + + k =-0.2500 0.7500 0.2500 ( 171 PWs) bands (ev): + + -2.2218 2.4692 6.5797 8.5797 18.8671 24.3025 26.1489 26.4044 + + k =-0.3125 0.6875 0.3125 ( 166 PWs) bands (ev): + + -2.4415 1.5695 7.9449 9.2838 19.7408 24.5719 24.6682 26.6824 + + k =-0.3750 0.6250 0.3750 ( 166 PWs) bands (ev): + + -2.5354 0.7217 9.2732 10.0352 20.6064 23.0795 23.0995 28.2312 + + k =-0.4375 0.5625 0.4375 ( 166 PWs) bands (ev): + + -2.5171 0.1131 10.3705 10.5643 21.3136 21.9317 22.0405 28.5734 + + k =-0.5000 0.5000 0.5000 ( 168 PWs) bands (ev): + + -2.4917 -0.1196 10.7715 10.7715 21.3884 21.6516 21.6516 28.4985 + + k =-0.4375 0.4375 0.4375 ( 162 PWs) bands (ev): + + -3.2538 0.8618 10.8525 10.8525 21.3870 21.7456 21.7456 28.4943 + + k =-0.3750 0.3750 0.3750 ( 162 PWs) bands (ev): + + -4.4704 2.6230 11.0577 11.0577 21.3439 21.7083 21.7083 28.3517 + + k =-0.3125 0.3125 0.3125 ( 159 PWs) bands (ev): + + -5.5709 4.6625 11.3203 11.3203 21.2341 21.5435 21.5435 28.3291 + + k =-0.2500 0.2500 0.2500 ( 162 PWs) bands (ev): + + -6.5248 6.7818 11.7622 11.7622 21.0071 21.1678 21.1678 27.6361 + + k =-0.1875 0.1875 0.1875 ( 168 PWs) bands (ev): + + -7.2764 8.8668 12.2756 12.2756 20.4375 20.4375 20.6904 26.8199 + + k =-0.1250 0.1250 0.1250 ( 168 PWs) bands (ev): + + -7.8090 10.9924 12.8131 12.8131 19.7285 19.7285 20.0359 26.1112 + + k =-0.0625 0.0625 0.0625 ( 169 PWs) bands (ev): + + -8.1375 12.6978 13.2803 13.2803 19.1006 19.1006 19.2789 25.6706 + + k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev): + + -8.2471 13.4732 13.4732 13.4732 18.8447 18.8447 18.8447 25.5232 + + Writing all to output data dir ./tmp/carbon.save/ + + init_run : 0.06s CPU 0.06s WALL ( 1 calls) + electrons : 0.29s CPU 0.31s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) + wfcinit:atom : 0.00s CPU 0.00s WALL ( 25 calls) + wfcinit:wfcr : 0.05s CPU 0.05s WALL ( 25 calls) + potinit : 0.00s CPU 0.00s WALL ( 1 calls) + hinit0 : 0.05s CPU 0.05s WALL ( 1 calls) + + Called by electrons: + c_bands : 0.29s CPU 0.31s WALL ( 1 calls) + v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) + v_h : 0.00s CPU 0.00s WALL ( 1 calls) + v_xc : 0.00s CPU 0.00s WALL ( 1 calls) + + Called by c_bands: + init_us_2 : 0.00s CPU 0.00s WALL ( 25 calls) + init_us_2:cp : 0.00s CPU 0.00s WALL ( 25 calls) + cegterg : 0.22s CPU 0.24s WALL ( 25 calls) + + Called by sum_band: + + Called by *egterg: + cdiaghg : 0.05s CPU 0.05s WALL ( 354 calls) + cegterg:over : 0.01s CPU 0.01s WALL ( 329 calls) + cegterg:upda : 0.01s CPU 0.01s WALL ( 329 calls) + cegterg:last : 0.01s CPU 0.01s WALL ( 254 calls) + h_psi : 0.19s CPU 0.20s WALL ( 379 calls) + g_psi : 0.00s CPU 0.00s WALL ( 329 calls) + + Called by h_psi: + h_psi:calbec : 0.00s CPU 0.01s WALL ( 379 calls) + vloc_psi : 0.17s CPU 0.19s WALL ( 379 calls) + add_vuspsi : 0.00s CPU 0.00s WALL ( 379 calls) + + General routines + calbec : 0.00s CPU 0.00s WALL ( 379 calls) + fft : 0.03s CPU 0.03s WALL ( 3 calls) + fftw : 0.14s CPU 0.15s WALL ( 5092 calls) + davcio : 0.00s CPU 0.00s WALL ( 50 calls) + + Parallel routines + + PWSCF : 0.50s CPU 0.55s WALL + + + This run was terminated on: 16: 5:35 27Aug2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/high/bands/tmp/carbon.save/data-file-schema.xml b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/high/bands/tmp/carbon.save/data-file-schema.xml new file mode 100644 index 0000000000..20e84669ed --- /dev/null +++ b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/high/bands/tmp/carbon.save/data-file-schema.xml @@ -0,0 +1,1301 @@ + + + + + QEXSD_21.11.01 + XML file generated by PWSCF + This run was terminated on: 16: 5:35 27 Aug 2026 + + + + 1 + 1 + 1 + 1 + 1 + 1 + + + + + bands + from_scratch + carbon + /home/j1k/repositories/quantum_espresso/q-e-qe-7.6/pseudo + ./tmp + true + true + true + low + 10000000 + 1 + 5.000000000000000e-5 + 5.000000000000000e-4 + 5.000000000000000e-1 + high + 100000 + + + + 1.201070000000000e1 + C.UPF + + + + + 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b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/high/md/pwscf.in new file mode 100644 index 0000000000..4a52a574e5 --- /dev/null +++ b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/high/md/pwscf.in @@ -0,0 +1,40 @@ +&CONTROL + calculation = 'md' + verbosity = 'high' + restart_mode = 'from_scratch' + prefix = 'carbon_md' + outdir = './tmp' + pseudo_dir = '/home/j1k/repositories/quantum_espresso/q-e-qe-7.6/pseudo' + tstress = .true. + tprnfor = .true. + nstep = 3 + dt = 5.0 +/ +&SYSTEM + ibrav = 2 + celldm(1) = 6.80 + nat = 2 + ntyp = 1 + ecutwfc = 25.0 + ecutrho = 100.0 + occupations = 'fixed' + nosym = .true. + noinv = .true. +/ +&ELECTRONS + conv_thr = 1.0d-8 + mixing_beta = 0.5 + diagonalization = 'david' +/ +&IONS + ion_dynamics = 'verlet' + ion_temperature = 'initial' + tempw = 300.0 +/ +ATOMIC_SPECIES + C 12.0107 C.UPF +ATOMIC_POSITIONS crystal + C 0.000 0.000 0.000 + C 0.255 0.245 0.250 +K_POINTS automatic + 2 2 2 0 0 0 diff --git a/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/high/md/pwscf.out b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/high/md/pwscf.out new file mode 100644 index 0000000000..264d39e0a4 --- /dev/null +++ b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/high/md/pwscf.out @@ -0,0 +1,1026 @@ + + Program PWSCF v.7.0 starts on 27Aug2026 at 16: 5:40 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 1 processors + + MPI processes distributed on 1 nodes + 10747 MiB available memory on the printing compute node when the environment starts + + Reading input from pwscf.in + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + file C.UPF: wavefunction(s) 3d renormalized + + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + G-vector sticks info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Sum 163 163 55 1363 1363 283 + + Using Slab Decomposition + + + + bravais-lattice index = 2 + lattice parameter (alat) = 6.8000 a.u. + unit-cell volume = 78.6080 (a.u.)^3 + number of atoms/cell = 2 + number of atomic types = 1 + number of electrons = 8.00 + number of Kohn-Sham states= 4 + kinetic-energy cutoff = 25.0000 Ry + charge density cutoff = 100.0000 Ry + scf convergence threshold = 1.0E-08 + mixing beta = 0.5000 + number of iterations used = 8 plain mixing + energy convergence thresh.= 0.0E+00 + force convergence thresh. = 0.0E+00 + Exchange-correlation= SLA PZ NOGX NOGC + ( 1 1 0 0 0 0 0) + nstep = 3 + + + celldm(1)= 6.800000 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( -0.500000 0.000000 0.500000 ) + a(2) = ( 0.000000 0.500000 0.500000 ) + a(3) = ( -0.500000 0.500000 0.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -1.000000 -1.000000 1.000000 ) + b(2) = ( 1.000000 1.000000 1.000000 ) + b(3) = ( -1.000000 1.000000 -1.000000 ) + + + PseudoPot. # 1 for C read from file: + /home/j1k/repositories/quantum_espresso/q-e-qe-7.6/pseudo/C.UPF + MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53 + Pseudo is Norm-conserving, Zval = 4.0 + Generated by new atomic code, or converted to UPF format + Using radial grid of 461 points, 2 beta functions with: + l(1) = 0 + l(2) = 1 + + atomic species valence mass pseudopotential + C 4.00 12.01070 C ( 1.00) + + No symmetry found + + + s frac. trans. + + isym = 1 identity + + cryst. s( 1) = ( 1 0 0 ) + ( 0 1 0 ) + ( 0 0 1 ) + + cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + point group C_1 (1) + there are 1 classes + the character table: + + E +A 1.00 + + the symmetry operations in each class and the name of the first element: + + E 1 + identity + + Cartesian axes + + site n. atom positions (alat units) + 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 C tau( 2) = ( -0.2525000 0.2475000 0.2500000 ) + + Crystallographic axes + + site n. atom positions (cryst. coord.) + 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 C tau( 2) = ( 0.2550000 0.2450000 0.2500000 ) + + number of k points= 8 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 + k( 2) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.2500000 + k( 3) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000 + k( 4) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.2500000 + k( 5) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.2500000 + k( 6) = ( 1.0000000 0.0000000 0.0000000), wk = 0.2500000 + k( 7) = ( 0.0000000 0.0000000 -1.0000000), wk = 0.2500000 + k( 8) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.2500000 + + cryst. coord. + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 + k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.2500000 + k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 + k( 4) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.2500000 + k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000 + k( 6) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.2500000 + k( 7) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000 + k( 8) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000 + + Dense grid: 1363 G-vectors FFT dimensions: ( 15, 15, 15) + + Dynamical RAM for wfc: 0.01 MB + + Dynamical RAM for wfc (w. buffer): 0.09 MB + + Dynamical RAM for str. fact: 0.02 MB + + Dynamical RAM for local pot: 0.00 MB + + Dynamical RAM for nlocal pot: 0.02 MB + + Dynamical RAM for qrad: 0.07 MB + + Dynamical RAM for rho,v,vnew: 0.14 MB + + Dynamical RAM for rhoin: 0.05 MB + + Dynamical RAM for rho*nmix: 0.33 MB + + Dynamical RAM for G-vectors: 0.09 MB + + Dynamical RAM for h,s,v(r/c): 0.00 MB + + Dynamical RAM for : 0.00 MB + + Dynamical RAM for psi: 0.02 MB + + Dynamical RAM for hpsi: 0.02 MB + + Dynamical RAM for wfcinit/wfcrot: 0.10 MB + + Estimated static dynamical RAM per process > 0.65 MB + + Estimated max dynamical RAM per process > 1.08 MB + + Initial potential from superposition of free atoms + + starting charge 7.9999, renormalised to 8.0000 + Starting wfcs are 18 randomized atomic wfcs + + total cpu time spent up to now is 0.1 secs + + per-process dynamical memory: 7.5 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 40 MiB given to the printing process from OS + 7 MiB allocation reported by mallinfo(arena+hblkhd) + 10747 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.00E-02, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.1 secs + + total energy = -22.40342833 Ry + estimated scf accuracy < 0.14365371 Ry + + iteration # 2 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 41 MiB given to the printing process from OS + 7 MiB allocation reported by mallinfo(arena+hblkhd) + 10745 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.80E-03, avg # of iterations = 1.0 + + total cpu time spent up to now is 0.1 secs + + total energy = -22.39787517 Ry + estimated scf accuracy < 0.02401280 Ry + + iteration # 3 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 41 MiB given to the printing process from OS + 7 MiB allocation reported by mallinfo(arena+hblkhd) + 10745 MiB available memory on the node where the printing process lives +------------------ + ethr = 3.00E-04, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.2 secs + + total energy = -22.39991406 Ry + estimated scf accuracy < 0.00024792 Ry + + iteration # 4 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 41 MiB given to the printing process from OS + 7 MiB allocation reported by mallinfo(arena+hblkhd) + 10741 MiB available memory on the node where the printing process lives +------------------ + ethr = 3.10E-06, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.2 secs + + total energy = -22.39994362 Ry + estimated scf accuracy < 0.00001147 Ry + + iteration # 5 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 41 MiB given to the printing process from OS + 7 MiB allocation reported by mallinfo(arena+hblkhd) + 10739 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.43E-07, avg # of iterations = 2.2 + + total cpu time spent up to now is 0.2 secs + + total energy = -22.39994521 Ry + estimated scf accuracy < 0.00000008 Ry + + iteration # 6 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 41 MiB given to the printing process from OS + 8 MiB allocation reported by mallinfo(arena+hblkhd) + 10739 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.05E-09, avg # of iterations = 4.2 + + total cpu time spent up to now is 0.2 secs + + total energy = -22.39994530 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 7 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 41 MiB given to the printing process from OS + 8 MiB allocation reported by mallinfo(arena+hblkhd) + 10738 MiB available memory on the node where the printing process lives +------------------ + ethr = 3.94E-10, avg # of iterations = 2.1 + + total cpu time spent up to now is 0.2 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev): + + -8.2473 13.2757 13.4746 13.6718 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5000-0.5000 0.5000 ( 168 PWs) bands (ev): + + -2.4925 -0.1193 10.6443 10.9003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.5000-0.5000-0.5000 ( 168 PWs) bands (ev): + + -2.5251 -0.0431 10.6724 10.8220 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000-1.0000 0.0000 ( 174 PWs) bands (ev): + + 0.3977 0.4781 7.0897 7.1778 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5000 0.5000-0.5000 ( 168 PWs) bands (ev): + + -2.4580 -0.1978 10.7226 10.8686 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 1.0000 0.0000 0.0000 ( 174 PWs) bands (ev): + + 0.3977 0.4781 7.0897 7.1778 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.0000-1.0000 ( 174 PWs) bands (ev): + + 0.4355 0.4389 7.1335 7.1367 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5000-0.5000-0.5000 ( 168 PWs) bands (ev): + + -2.4925 -0.1193 10.6443 10.9003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + highest occupied level (ev): 13.6718 + +! total energy = -22.39994531 Ry + estimated scf accuracy < 6.0E-09 Ry + + convergence has been achieved in 7 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.01883685 -0.01883605 0.00050412 + atom 2 type 1 force = 0.01883685 0.01883605 -0.00050412 + The non-local contrib. to forces + atom 1 type 1 force = -0.01704795 -0.01705275 0.00030821 + atom 2 type 1 force = 0.01705700 0.01705907 -0.00030377 + The ionic contribution to forces + atom 1 type 1 force = -0.02899032 -0.02899032 0.00132892 + atom 2 type 1 force = 0.02899032 0.02899032 -0.00132892 + The local contribution to forces + atom 1 type 1 force = 0.02719203 0.02721687 -0.00114051 + atom 2 type 1 force = -0.02722651 -0.02722029 0.00111628 + The core correction contribution to forces + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + The Hubbard contrib. to forces + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + The SCF correction term to forces + atom 1 type 1 force = 0.00000610 -0.00000887 0.00000268 + atom 2 type 1 force = 0.00001275 0.00000794 0.00000748 + + Total force = 0.037680 Total SCF correction = 0.000020 + + + Computing stress (Cartesian axis) and pressure + + total stress (Ry/bohr**3) (kbar) P= -916.12 + -0.00622887 0.00000296 -0.00011692 -916.30 0.44 -17.20 + 0.00000296 -0.00622890 -0.00011691 0.44 -916.30 -17.20 + -0.00011692 -0.00011691 -0.00622517 -17.20 -17.20 -915.75 + + kinetic stress (kbar) 20839.10 0.06 21.67 + 0.06 20839.10 21.67 + 21.67 21.67 20839.10 + + local stress (kbar) -3232.58 -0.98 220.82 + -0.98 -3232.59 220.82 + 220.82 220.82 -3235.28 + + nonloc. stress (kbar) 85.66 -0.04 -4.77 + -0.04 85.66 -4.77 + -4.77 -4.77 85.74 + + hartree stress (kbar) 1273.92 0.10 -33.51 + 0.10 1273.92 -33.51 + -33.51 -33.51 1274.22 + + exc-cor stress (kbar) -4068.85 0.00 0.00 + 0.00 -4068.85 0.00 + 0.00 0.00 -4068.85 + + corecor stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + ewald stress (kbar) -15813.54 1.29 -221.41 + 1.29 -15813.54 -221.41 + -221.41 -221.41 -15810.68 + + hubbard stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + DFT-D stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + XDM stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + dft-nl stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + TS-vdW stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + + 0.00 0.00 0.00 + + + Molecular Dynamics Calculation + + Starting temperature = 300.00 K + + temperature is set once at start + + mass C = 12.01 + Time step = 5.00 a.u., 0.2419 femto-seconds + + Entering Dynamics: iteration = 1 + time = 0.0002 pico-seconds + + +ATOMIC_POSITIONS (crystal) +C 0.0004203650 -0.0001585242 -0.0005397404 +C 0.2545796350 0.2451585242 0.2505397404 + + + kinetic energy (Ekin) = 0.00285013 Ry + temperature = 300.00000000 K + Ekin + Etot (const) = -22.39709518 Ry + Ions kinetic stress = 3.56 (kbar) + 0.30 -1.65 0.62 + -1.65 9.07 -3.43 + 0.62 -3.43 1.30 + + + + Linear momentum : 0.0000000000 -0.0000000000 -0.0000000000 + + Writing config-only to output data dir ./tmp/carbon_md.save/ + NEW-OLD atomic charge density approx. for the potential + + total cpu time spent up to now is 0.2 secs + + per-process dynamical memory: 8.3 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 43 MiB given to the printing process from OS + 8 MiB allocation reported by mallinfo(arena+hblkhd) + 10734 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.00E-06, avg # of iterations = 2.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 43 MiB given to the printing process from OS + 8 MiB allocation reported by mallinfo(arena+hblkhd) + 10734 MiB available memory on the node where the printing process lives +------------------ + ethr = 8.27E-09, avg # of iterations = 2.1 + + total cpu time spent up to now is 0.3 secs + + total energy = -22.40000621 Ry + estimated scf accuracy < 0.00000074 Ry + + iteration # 2 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 43 MiB given to the printing process from OS + 8 MiB allocation reported by mallinfo(arena+hblkhd) + 10734 MiB available memory on the node where the printing process lives +------------------ + ethr = 9.30E-09, avg # of iterations = 1.0 + + total cpu time spent up to now is 0.3 secs + + total energy = -22.40000586 Ry + estimated scf accuracy < 0.00000012 Ry + + iteration # 3 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 43 MiB given to the printing process from OS + 8 MiB allocation reported by mallinfo(arena+hblkhd) + 10732 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.53E-09, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.3 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev): + + -8.2474 13.3020 13.4606 13.6586 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5000-0.5000 0.5000 ( 168 PWs) bands (ev): + + -2.4853 -0.1361 10.6643 10.8901 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.5000-0.5000-0.5000 ( 168 PWs) bands (ev): + + -2.5231 -0.0480 10.6864 10.8106 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000-1.0000 0.0000 ( 174 PWs) bands (ev): + + 0.4088 0.4666 7.1021 7.1659 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5000 0.5000-0.5000 ( 168 PWs) bands (ev): + + -2.4639 -0.1847 10.7163 10.8667 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 1.0000 0.0000 0.0000 ( 174 PWs) bands (ev): + + 0.3961 0.4800 7.0869 7.1795 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.0000-1.0000 ( 174 PWs) bands (ev): + + 0.4345 0.4402 7.1289 7.1405 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5000-0.5000-0.5000 ( 168 PWs) bands (ev): + + -2.4962 -0.1109 10.6540 10.8846 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + highest occupied level (ev): 13.6586 + +! total energy = -22.40000588 Ry + estimated scf accuracy < 3.0E-09 Ry + + convergence has been achieved in 3 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.01969640 -0.01351412 -0.00159512 + atom 2 type 1 force = 0.01969640 0.01351412 0.00159512 + The non-local contrib. to forces + atom 1 type 1 force = -0.01784192 -0.01223404 -0.00155722 + atom 2 type 1 force = 0.01784531 0.01224057 0.00155189 + The ionic contribution to forces + atom 1 type 1 force = -0.03027068 -0.02074932 -0.00203373 + atom 2 type 1 force = 0.03027068 0.02074932 0.00203373 + The local contribution to forces + atom 1 type 1 force = 0.02841026 0.01949923 0.00198170 + atom 2 type 1 force = -0.02841560 -0.01950252 -0.00198079 + The core correction contribution to forces + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + The Hubbard contrib. to forces + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + The SCF correction term to forces + atom 1 type 1 force = 0.00000550 -0.00002856 0.00001205 + atom 2 type 1 force = -0.00000445 0.00002819 -0.00001180 + + Total force = 0.033856 Total SCF correction = 0.000044 + + + Computing stress (Cartesian axis) and pressure + + total stress (Ry/bohr**3) (kbar) P= -916.18 + -0.00623019 -0.00001021 -0.00008354 -916.49 -1.50 -12.29 + -0.00001021 -0.00622800 -0.00012237 -1.50 -916.17 -18.00 + -0.00008354 -0.00012237 -0.00622609 -12.29 -18.00 -915.89 + + kinetic stress (kbar) 20839.05 2.31 15.62 + 2.31 20839.06 22.70 + 15.62 22.70 20839.05 + + local stress (kbar) -3231.96 22.36 159.10 + 22.36 -3233.52 231.29 + 159.10 231.29 -3234.89 + + nonloc. stress (kbar) 85.65 -0.53 -3.43 + -0.53 85.70 -5.00 + -3.43 -5.00 85.74 + + hartree stress (kbar) 1273.85 -3.43 -24.15 + -3.43 1274.03 -35.10 + -24.15 -35.10 1274.18 + + exc-cor stress (kbar) -4068.85 0.00 0.00 + 0.00 -4068.85 0.00 + 0.00 0.00 -4068.85 + + corecor stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + ewald stress (kbar) -15814.24 -22.21 -159.43 + -22.21 -15812.58 -231.89 + -159.43 -231.89 -15811.12 + + hubbard stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + DFT-D stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + XDM stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + dft-nl stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + TS-vdW stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + + 0.00 0.00 0.00 + + + Entering Dynamics: iteration = 2 + time = 0.0005 pico-seconds + + +ATOMIC_POSITIONS (crystal) +C 0.0008513477 -0.0003287376 -0.0010768687 +C 0.2541486523 0.2453287376 0.2510768687 + + + kinetic energy (Ekin) = 0.00291024 Ry + temperature = 306.32744229 K + Ekin + Etot (const) = -22.39709563 Ry + Ions kinetic stress = 3.63 (kbar) + 0.24 -1.50 0.56 + -1.50 9.36 -3.48 + 0.56 -3.48 1.29 + + + + Linear momentum : 0.0000000000 0.0000000000 0.0000000000 + + Writing config-only to output data dir ./tmp/carbon_md.save/ + NEW-OLD atomic charge density approx. for the potential + + total cpu time spent up to now is 0.3 secs + + per-process dynamical memory: 8.0 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 43 MiB given to the printing process from OS + 7 MiB allocation reported by mallinfo(arena+hblkhd) + 10736 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.00E-06, avg # of iterations = 2.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 43 MiB given to the printing process from OS + 7 MiB allocation reported by mallinfo(arena+hblkhd) + 10738 MiB available memory on the node where the printing process lives +------------------ + ethr = 8.54E-09, avg # of iterations = 2.1 + + total cpu time spent up to now is 0.3 secs + + total energy = -22.40003980 Ry + estimated scf accuracy < 0.00000076 Ry + + iteration # 2 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 43 MiB given to the printing process from OS + 7 MiB allocation reported by mallinfo(arena+hblkhd) + 10730 MiB available memory on the node where the printing process lives +------------------ + ethr = 9.54E-09, avg # of iterations = 1.0 + + total cpu time spent up to now is 0.4 secs + + total energy = -22.40003981 Ry + estimated scf accuracy < 0.00000012 Ry + + iteration # 3 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 43 MiB given to the printing process from OS + 7 MiB allocation reported by mallinfo(arena+hblkhd) + 10730 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.56E-09, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.4 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev): + + -8.2474 13.3170 13.4545 13.6494 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5000-0.5000 0.5000 ( 168 PWs) bands (ev): + + -2.4778 -0.1529 10.6846 10.8797 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.5000-0.5000-0.5000 ( 168 PWs) bands (ev): + + -2.5208 -0.0531 10.6909 10.8095 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000-1.0000 0.0000 ( 174 PWs) bands (ev): + + 0.4203 0.4549 7.1146 7.1539 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5000 0.5000-0.5000 ( 168 PWs) bands (ev): + + -2.4698 -0.1711 10.7051 10.8699 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 1.0000 0.0000 0.0000 ( 174 PWs) bands (ev): + + 0.3946 0.4819 7.0848 7.1811 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.0000-1.0000 ( 174 PWs) bands (ev): + + 0.4299 0.4451 7.1245 7.1444 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5000-0.5000-0.5000 ( 168 PWs) bands (ev): + + -2.4997 -0.1024 10.6604 10.8726 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + highest occupied level (ev): 13.6494 + +! total energy = -22.40003947 Ry + estimated scf accuracy < 3.0E-09 Ry + + convergence has been achieved in 3 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.02048632 -0.00812350 -0.00370028 + atom 2 type 1 force = 0.02048632 0.00812350 0.00370028 + The non-local contrib. to forces + atom 1 type 1 force = -0.01856150 -0.00736739 -0.00342291 + atom 2 type 1 force = 0.01856177 0.00738088 0.00341525 + The ionic contribution to forces + atom 1 type 1 force = -0.03147762 -0.01239004 -0.00542740 + atom 2 type 1 force = 0.03147762 0.01239004 0.00542740 + The local contribution to forces + atom 1 type 1 force = 0.02954737 0.01166603 0.00513547 + atom 2 type 1 force = -0.02954909 -0.01167228 -0.00513290 + The core correction contribution to forces + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + The Hubbard contrib. to forces + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + The SCF correction term to forces + atom 1 type 1 force = 0.00000481 -0.00002848 0.00001202 + atom 2 type 1 force = -0.00000459 0.00002846 -0.00001201 + + Total force = 0.031603 Total SCF correction = 0.000044 + + + Computing stress (Cartesian axis) and pressure + + total stress (Ry/bohr**3) (kbar) P= -916.25 + -0.00623124 -0.00002322 -0.00005010 -916.65 -3.42 -7.37 + -0.00002322 -0.00622747 -0.00012728 -3.42 -916.09 -18.72 + -0.00005010 -0.00012728 -0.00622692 -7.37 -18.72 -916.01 + + kinetic stress (kbar) 20838.98 4.55 9.50 + 4.55 20839.00 23.63 + 9.50 23.63 20838.98 + + local stress (kbar) -3231.50 45.67 96.51 + 45.67 -3234.19 240.65 + 96.51 240.65 -3234.58 + + nonloc. stress (kbar) 85.64 -1.02 -2.09 + -1.02 85.72 -5.20 + -2.09 -5.20 85.73 + + hartree stress (kbar) 1273.79 -6.95 -14.66 + -6.95 1274.10 -36.52 + -14.66 -36.52 1274.14 + + exc-cor stress (kbar) -4068.85 0.00 0.00 + 0.00 -4068.85 0.00 + 0.00 0.00 -4068.85 + + corecor stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + ewald stress (kbar) -15814.72 -45.67 -96.63 + -45.67 -15811.87 -241.28 + -96.63 -241.28 -15811.45 + + hubbard stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + DFT-D stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + XDM stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + dft-nl stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + TS-vdW stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + + 0.00 0.00 0.00 + + + Entering Dynamics: iteration = 3 + time = 0.0007 pico-seconds + + +ATOMIC_POSITIONS (crystal) +C 0.0012906961 -0.0005098020 -0.0016086025 +C 0.2537093039 0.2455098020 0.2516086025 + + + kinetic energy (Ekin) = 0.00294304 Ry + temperature = 309.77978998 K + Ekin + Etot (const) = -22.39709643 Ry + Ions kinetic stress = 3.67 (kbar) + 0.19 -1.34 0.49 + -1.34 9.55 -3.49 + 0.49 -3.49 1.28 + + + + Linear momentum : 0.0000000000 0.0000000000 -0.0000000000 + + The maximum number of steps has been reached. + + End of molecular dynamics calculation + + diffusion coefficients : + atom 1 D = 0.00000039 cm^2/s + atom 2 D = 0.00000039 cm^2/s + + < D > = 0.00000039 cm^2/s + + Writing all to output data dir ./tmp/carbon_md.save/ + + init_run : 0.08s CPU 0.08s WALL ( 1 calls) + electrons : 0.17s CPU 0.20s WALL ( 3 calls) + update_pot : 0.00s CPU 0.00s WALL ( 2 calls) + forces : 0.01s CPU 0.01s WALL ( 3 calls) + stress : 0.03s CPU 0.03s WALL ( 3 calls) + + Called by init_run: + wfcinit : 0.03s CPU 0.03s WALL ( 1 calls) + wfcinit:atom : 0.00s CPU 0.00s WALL ( 8 calls) + wfcinit:wfcr : 0.02s CPU 0.02s WALL ( 8 calls) + potinit : 0.00s CPU 0.00s WALL ( 1 calls) + hinit0 : 0.05s CPU 0.05s WALL ( 1 calls) + + Called by electrons: + c_bands : 0.14s CPU 0.15s WALL ( 15 calls) + sum_band : 0.03s CPU 0.03s WALL ( 15 calls) + v_of_rho : 0.01s CPU 0.01s WALL ( 16 calls) + v_h : 0.00s CPU 0.00s WALL ( 16 calls) + v_xc : 0.00s CPU 0.01s WALL ( 16 calls) + mix_rho : 0.00s CPU 0.00s WALL ( 15 calls) + + Called by c_bands: + init_us_2 : 0.01s CPU 0.02s WALL ( 296 calls) + init_us_2:cp : 0.01s CPU 0.01s WALL ( 296 calls) + cegterg : 0.12s CPU 0.14s WALL ( 120 calls) + + Called by sum_band: + sum_band:wei : 0.00s CPU 0.00s WALL ( 15 calls) + sum_band:loo : 0.02s CPU 0.02s WALL ( 15 calls) + sum_band:buf : 0.00s CPU 0.00s WALL ( 120 calls) + sum_band:ini : 0.01s CPU 0.01s WALL ( 120 calls) + + Called by *egterg: + cdiaghg : 0.02s CPU 0.02s WALL ( 327 calls) + cegterg:over : 0.00s CPU 0.01s WALL ( 239 calls) + cegterg:upda : 0.00s CPU 0.00s WALL ( 239 calls) + cegterg:last : 0.00s CPU 0.00s WALL ( 227 calls) + h_psi : 0.11s CPU 0.12s WALL ( 367 calls) + g_psi : 0.00s CPU 0.00s WALL ( 239 calls) + + Called by h_psi: + h_psi:calbec : 0.01s CPU 0.01s WALL ( 367 calls) + vloc_psi : 0.09s CPU 0.11s WALL ( 367 calls) + add_vuspsi : 0.00s CPU 0.00s WALL ( 367 calls) + + General routines + calbec : 0.01s CPU 0.01s WALL ( 487 calls) + fft : 0.02s CPU 0.03s WALL ( 64 calls) + ffts : 0.00s CPU 0.00s WALL ( 15 calls) + fftw : 0.08s CPU 0.09s WALL ( 3268 calls) + + Parallel routines + + PWSCF : 0.37s CPU 0.41s WALL + + + This run was terminated on: 16: 5:40 27Aug2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/high/md/tmp/carbon_md.save/data-file-schema.xml b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/high/md/tmp/carbon_md.save/data-file-schema.xml new file mode 100644 index 0000000000..a87c5bc182 --- /dev/null +++ b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/high/md/tmp/carbon_md.save/data-file-schema.xml @@ -0,0 +1,1026 @@ + + + + + QEXSD_21.11.01 + XML file generated by PWSCF + This run was terminated on: 16: 5:40 27 Aug 2026 + + + + 1 + 1 + 1 + 1 + 1 + 1 + + + + + md + from_scratch + 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3.150000000000097e-4 + 3.149509429931641e-4 + + + 3.139999999999254e-4 + 3.180503845214844e-4 + + + 3.486999999999962e-3 + 3.485918045043945e-3 + + + + diff --git a/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/high/nscf/pwscf.in b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/high/nscf/pwscf.in new file mode 100644 index 0000000000..847d25472d --- /dev/null +++ b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/high/nscf/pwscf.in @@ -0,0 +1,34 @@ +&CONTROL + calculation = 'nscf' + verbosity = 'high' + restart_mode = 'from_scratch' + prefix = 'carbon' + outdir = './tmp' + pseudo_dir = '/home/j1k/repositories/quantum_espresso/q-e-qe-7.6/pseudo' + tstress = .true. + tprnfor = .true. +/ +&SYSTEM + ibrav = 2 + celldm(1) = 6.80 + nat = 2 + ntyp = 1 + ecutwfc = 25.0 + ecutrho = 100.0 + occupations = 'fixed' + nbnd = 8 +/ +&ELECTRONS + conv_thr = 1.0d-8 + mixing_beta = 0.5 + diagonalization = 'david' + startingpot = 'file' + startingwfc = 'atomic+random' +/ +ATOMIC_SPECIES + C 12.0107 C.UPF +ATOMIC_POSITIONS crystal + C 0.000 0.000 0.000 + C 0.250 0.250 0.250 +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/high/nscf/pwscf.out b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/high/nscf/pwscf.out new file mode 100644 index 0000000000..8dacd0f935 --- /dev/null +++ b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/high/nscf/pwscf.out @@ -0,0 +1,820 @@ + + Program PWSCF v.7.0 starts on 27Aug2026 at 16: 5:33 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 1 processors + + MPI processes distributed on 1 nodes + 10772 MiB available memory on the printing compute node when the environment starts + + Reading input from pwscf.in + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + + Atomic positions and unit cell read from directory: + ./tmp/carbon.save/ + Atomic positions from file used, from input discarded + + file C.UPF: wavefunction(s) 3d renormalized + + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + G-vector sticks info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Sum 163 163 55 1363 1363 283 + + Using Slab Decomposition + + + + bravais-lattice index = 2 + lattice parameter (alat) = 6.8000 a.u. + unit-cell volume = 78.6080 (a.u.)^3 + number of atoms/cell = 2 + number of atomic types = 1 + number of electrons = 8.00 + number of Kohn-Sham states= 8 + kinetic-energy cutoff = 25.0000 Ry + charge density cutoff = 100.0000 Ry + Exchange-correlation= SLA PZ NOGX NOGC + ( 1 1 0 0 0 0 0) + + celldm(1)= 6.800000 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( -0.500000 0.000000 0.500000 ) + a(2) = ( 0.000000 0.500000 0.500000 ) + a(3) = ( -0.500000 0.500000 0.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -1.000000 -1.000000 1.000000 ) + b(2) = ( 1.000000 1.000000 1.000000 ) + b(3) = ( -1.000000 1.000000 -1.000000 ) + + + PseudoPot. # 1 for C read from file: + /home/j1k/repositories/quantum_espresso/q-e-qe-7.6/pseudo/C.UPF + MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53 + Pseudo is Norm-conserving, Zval = 4.0 + Generated by new atomic code, or converted to UPF format + Using radial grid of 461 points, 2 beta functions with: + l(1) = 0 + l(2) = 1 + + atomic species valence mass pseudopotential + C 4.00 12.01070 C ( 1.00) + + 48 Sym. Ops., with inversion, found (24 have fractional translation) + + + s frac. trans. + + isym = 1 identity + + cryst. s( 1) = ( 1 0 0 ) + ( 0 1 0 ) + ( 0 0 1 ) + + cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 2 180 deg rotation - cart. axis [0,0,1] + + cryst. s( 2) = ( 0 1 -1 ) + ( 1 0 -1 ) + ( 0 0 -1 ) + + cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 3 180 deg rotation - cart. axis [0,1,0] + + cryst. s( 3) = ( -1 0 0 ) + ( -1 0 1 ) + ( -1 1 0 ) + + cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + isym = 4 180 deg rotation - cart. axis [1,0,0] + + cryst. s( 4) = ( 0 -1 1 ) + ( 0 -1 0 ) + ( 1 -1 0 ) + + cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + isym = 5 180 deg rotation - cart. axis [1,1,0] + + cryst. s( 5) = ( 0 -1 0 ) f =( -0.2500000 ) + ( -1 0 0 ) ( -0.2500000 ) + ( 0 0 -1 ) ( -0.2500000 ) + + cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.2500000 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.2500000 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.2500000 ) + + + isym = 6 180 deg rotation - cart. axis [1,-1,0] + + cryst. s( 6) = ( -1 0 1 ) f =( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) + + cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.2500000 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.2500000 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.2500000 ) + + + isym = 7 90 deg rotation - cart. axis [0,0,-1] + + cryst. s( 7) = ( 0 1 0 ) f =( -0.2500000 ) + ( 0 1 -1 ) ( -0.2500000 ) + ( -1 1 0 ) ( -0.2500000 ) + + cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.2500000 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.2500000 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.2500000 ) + + + isym = 8 90 deg rotation - cart. axis [0,0,1] + + cryst. s( 8) = ( 1 0 -1 ) f =( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) + + cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.2500000 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.2500000 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.2500000 ) + + + isym = 9 180 deg rotation - cart. axis [1,0,1] + + cryst. s( 9) = ( -1 0 0 ) f =( -0.2500000 ) + ( 0 0 -1 ) ( -0.2500000 ) + ( 0 -1 0 ) ( -0.2500000 ) + + cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) f =( 0.2500000 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.2500000 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.2500000 ) + + + isym = 10 180 deg rotation - cart. axis [-1,0,1] + + cryst. s(10) = ( 1 0 0 ) f =( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) + + cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( 0.2500000 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.2500000 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.2500000 ) + + + isym = 11 90 deg rotation - cart. axis [0,1,0] + + cryst. s(11) = ( 0 1 -1 ) f =( -0.2500000 ) + ( -1 1 0 ) ( -0.2500000 ) + ( 0 1 0 ) ( -0.2500000 ) + + cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) f =( 0.2500000 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.2500000 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.2500000 ) + + + isym = 12 90 deg rotation - cart. axis [0,-1,0] + + cryst. s(12) = ( 0 -1 1 ) f =( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) + + cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) f =( 0.2500000 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.2500000 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.2500000 ) + + + isym = 13 180 deg rotation - cart. axis [0,1,1] + + cryst. s(13) = ( -1 1 0 ) f =( -0.2500000 ) + ( 0 1 0 ) ( -0.2500000 ) + ( 0 1 -1 ) ( -0.2500000 ) + + cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.2500000 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.2500000 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.2500000 ) + + + isym = 14 180 deg rotation - cart. axis [0,1,-1] + + cryst. s(14) = ( 0 0 -1 ) f =( -0.2500000 ) + ( 0 -1 0 ) ( -0.2500000 ) + ( -1 0 0 ) ( -0.2500000 ) + + cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.2500000 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.2500000 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.2500000 ) + + + isym = 15 90 deg rotation - cart. axis [-1,0,0] + + cryst. s(15) = ( 0 0 1 ) f =( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) + + cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.2500000 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.2500000 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.2500000 ) + + + isym = 16 90 deg rotation - cart. axis [1,0,0] + + cryst. s(16) = ( 1 -1 0 ) f =( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) + + cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.2500000 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.2500000 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.2500000 ) + + + isym = 17 120 deg rotation - cart. axis [-1,-1,-1] + + cryst. s(17) = ( -1 0 1 ) + ( -1 1 0 ) + ( -1 0 0 ) + + cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + + + isym = 18 120 deg rotation - cart. axis [-1,1,1] + + cryst. s(18) = ( 0 1 0 ) + ( 0 0 1 ) + ( 1 0 0 ) + + cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + + + isym = 19 120 deg rotation - cart. axis [1,1,-1] + + cryst. s(19) = ( 1 0 -1 ) + ( 0 0 -1 ) + ( 0 1 -1 ) + + cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + + + isym = 20 120 deg rotation - cart. axis [1,-1,1] + + cryst. s(20) = ( 0 -1 0 ) + ( 1 -1 0 ) + ( 0 -1 1 ) + + cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + + + isym = 21 120 deg rotation - cart. axis [1,1,1] + + cryst. s(21) = ( 0 0 -1 ) + ( 0 1 -1 ) + ( 1 0 -1 ) + + cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + + + isym = 22 120 deg rotation - cart. axis [-1,1,-1] + + cryst. s(22) = ( -1 1 0 ) + ( -1 0 0 ) + ( -1 0 1 ) + + cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + + + isym = 23 120 deg rotation - cart. axis [1,-1,-1] + + cryst. s(23) = ( 0 0 1 ) + ( 1 0 0 ) + ( 0 1 0 ) + + cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + + + isym = 24 120 deg rotation - cart. axis [-1,-1,1] + + cryst. s(24) = ( 1 -1 0 ) + ( 0 -1 1 ) + ( 0 -1 0 ) + + cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + + + isym = 25 inversion + + cryst. s(25) = ( -1 0 0 ) f =( -0.2500000 ) + ( 0 -1 0 ) ( -0.2500000 ) + ( 0 0 -1 ) ( -0.2500000 ) + + cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.2500000 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.2500000 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.2500000 ) + + + isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] + + cryst. s(26) = ( 0 -1 1 ) f =( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) + + cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.2500000 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.2500000 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.2500000 ) + + + isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] + + cryst. s(27) = ( 1 0 0 ) f =( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) + + cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.2500000 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.2500000 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.2500000 ) + + + isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] + + cryst. s(28) = ( 0 1 -1 ) f =( -0.2500000 ) + ( 0 1 0 ) ( -0.2500000 ) + ( -1 1 0 ) ( -0.2500000 ) + + cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.2500000 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.2500000 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.2500000 ) + + + isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] + + cryst. s(29) = ( 0 1 0 ) + ( 1 0 0 ) + ( 0 0 1 ) + + cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] + + cryst. s(30) = ( 1 0 -1 ) + ( 0 1 -1 ) + ( 0 0 -1 ) + + cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] + + cryst. s(31) = ( 0 -1 0 ) + ( 0 -1 1 ) + ( 1 -1 0 ) + + cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] + + cryst. s(32) = ( -1 0 1 ) + ( -1 0 0 ) + ( -1 1 0 ) + + cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] + + cryst. s(33) = ( 1 0 0 ) + ( 0 0 1 ) + ( 0 1 0 ) + + cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + + + isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] + + cryst. s(34) = ( -1 0 0 ) + ( -1 1 0 ) + ( -1 0 1 ) + + cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + + + isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] + + cryst. s(35) = ( 0 -1 1 ) + ( 1 -1 0 ) + ( 0 -1 0 ) + + cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + + + isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] + + cryst. s(36) = ( 0 1 -1 ) + ( 0 0 -1 ) + ( 1 0 -1 ) + + cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + + + isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] + + cryst. s(37) = ( 1 -1 0 ) + ( 0 -1 0 ) + ( 0 -1 1 ) + + cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + + + isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] + + cryst. s(38) = ( 0 0 1 ) + ( 0 1 0 ) + ( 1 0 0 ) + + cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + + + isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] + + cryst. s(39) = ( 0 0 -1 ) + ( 1 0 -1 ) + ( 0 1 -1 ) + + cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + + + isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] + + cryst. s(40) = ( -1 1 0 ) + ( -1 0 1 ) + ( -1 0 0 ) + + cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + + + isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] + + cryst. s(41) = ( 1 0 -1 ) f =( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) + + cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.2500000 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.2500000 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.2500000 ) + + + isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] + + cryst. s(42) = ( 0 -1 0 ) f =( -0.2500000 ) + ( 0 0 -1 ) ( -0.2500000 ) + ( -1 0 0 ) ( -0.2500000 ) + + cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.2500000 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.2500000 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.2500000 ) + + + isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] + + cryst. s(43) = ( -1 0 1 ) f =( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) + + cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.2500000 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.2500000 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.2500000 ) + + + isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] + + cryst. s(44) = ( 0 1 0 ) f =( -0.2500000 ) + ( -1 1 0 ) ( -0.2500000 ) + ( 0 1 -1 ) ( -0.2500000 ) + + cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.2500000 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.2500000 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.2500000 ) + + + isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] + + cryst. s(45) = ( 0 0 1 ) f =( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) + + cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( 0.2500000 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.2500000 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.2500000 ) + + + isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] + + cryst. s(46) = ( 1 -1 0 ) f =( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) + + cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( 0.2500000 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.2500000 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.2500000 ) + + + isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] + + cryst. s(47) = ( 0 0 -1 ) f =( -0.2500000 ) + ( -1 0 0 ) ( -0.2500000 ) + ( 0 -1 0 ) ( -0.2500000 ) + + cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( 0.2500000 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.2500000 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.2500000 ) + + + isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] + + cryst. s(48) = ( -1 1 0 ) f =( -0.2500000 ) + ( 0 1 -1 ) ( -0.2500000 ) + ( 0 1 0 ) ( -0.2500000 ) + + cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( 0.2500000 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.2500000 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.2500000 ) + + + point group O_h (m-3m) + there are 10 classes + the character table: + + E 8C3 3C2 6C4 6C2' i 8S6 3s_h 6S4 6s_d +A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 +A_2g 1.00 1.00 1.00 -1.00 -1.00 1.00 1.00 1.00 -1.00 -1.00 +E_g 2.00 -1.00 2.00 0.00 0.00 2.00 -1.00 2.00 0.00 0.00 +T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 0.00 -1.00 1.00 -1.00 +T_2g 3.00 0.00 -1.00 -1.00 1.00 3.00 0.00 -1.00 -1.00 1.00 +A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 +A_2u 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 1.00 1.00 +E_u 2.00 -1.00 2.00 0.00 0.00 -2.00 1.00 -2.00 0.00 0.00 +T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 0.00 1.00 -1.00 1.00 +T_2u 3.00 0.00 -1.00 -1.00 1.00 -3.00 0.00 1.00 1.00 -1.00 + + the symmetry operations in each class and the name of the first element: + + E 1 + identity + 8C3 17 19 20 18 24 21 22 23 + 120 deg rotation - cart. axis [-1,-1,-1] + 3C2 2 4 3 + 180 deg rotation - cart. axis [0,0,1] + 6C4 7 8 15 16 12 11 + 90 deg rotation - cart. axis [0,0,-1] + 6C2' 5 6 14 13 10 9 + 180 deg rotation - cart. axis [1,1,0] + i 25 + inversion + 8S6 41 43 44 42 48 45 46 47 + inv. 120 deg rotation - cart. axis [-1,-1,-1] + 3s_h 26 28 27 + inv. 180 deg rotation - cart. axis [0,0,1] + 6S4 31 32 39 40 36 35 + inv. 90 deg rotation - cart. axis [0,0,-1] + 6s_d 29 30 38 37 34 33 + inv. 180 deg rotation - cart. axis [1,1,0] + + Cartesian axes + + site n. atom positions (alat units) + 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 C tau( 2) = ( -0.2500000 0.2500000 0.2500000 ) + + Crystallographic axes + + site n. atom positions (cryst. coord.) + 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) + + number of k points= 4 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741 + k( 2) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.5925926 + k( 3) = ( 0.0000000 0.6666667 0.0000000), wk = 0.4444444 + k( 4) = ( 0.6666667 -0.0000000 0.6666667), wk = 0.8888889 + + cryst. coord. + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741 + k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.5925926 + k( 3) = ( 0.0000000 0.3333333 0.3333333), wk = 0.4444444 + k( 4) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.8888889 + + Dense grid: 1363 G-vectors FFT dimensions: ( 16, 16, 16) + + Dynamical RAM for wfc: 0.02 MB + + Dynamical RAM for wfc (w. buffer): 0.02 MB + + Dynamical RAM for str. fact: 0.02 MB + + Dynamical RAM for local pot: 0.00 MB + + Dynamical RAM for nlocal pot: 0.02 MB + + Dynamical RAM for qrad: 0.07 MB + + Dynamical RAM for rho,v,vnew: 0.16 MB + + Dynamical RAM for G-vectors: 0.09 MB + + Dynamical RAM for h,s,v(r/c): 0.01 MB + + Dynamical RAM for : 0.00 MB + + Dynamical RAM for psi: 0.04 MB + + Dynamical RAM for hpsi: 0.04 MB + + Dynamical RAM for wfcinit/wfcrot: 0.10 MB + + Estimated static dynamical RAM per process > 0.57 MB + + Estimated max dynamical RAM per process > 0.67 MB + + The potential is recalculated from file : + ./tmp/carbon.save/charge-density + + Starting wfcs are 18 randomized atomic wfcs + + Band Structure Calculation + Davidson diagonalization with overlap + + Computing kpt #: 1 of 4 + total cpu time spent up to now is 0.2 secs + + Computing kpt #: 2 of 4 + total cpu time spent up to now is 0.2 secs + + Computing kpt #: 3 of 4 + total cpu time spent up to now is 0.2 secs + + Computing kpt #: 4 of 4 + total cpu time spent up to now is 0.3 secs + + ethr = 1.25E-10, avg # of iterations = 13.0 + + total cpu time spent up to now is 0.3 secs + + End of band structure calculation + + k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev): + + -8.2471 13.4732 13.4732 13.4732 18.8447 18.8447 18.8447 25.5232 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3333 0.3333-0.3333 ( 153 PWs) bands (ev): + + -5.2108 3.9709 11.3184 11.3184 21.3057 21.6313 21.6313 28.5321 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.6667 0.0000 ( 170 PWs) bands (ev): + + -4.2282 6.0484 8.1319 8.1319 17.0487 20.3426 27.4777 27.4777 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6667-0.0000 0.6667 ( 172 PWs) bands (ev): + + -0.8127 2.2928 3.9429 8.7514 19.0963 26.3285 26.6904 27.9493 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + highest occupied, lowest unoccupied level (ev): 13.4732 17.0487 + + Writing all to output data dir ./tmp/carbon.save/ + + init_run : 0.06s CPU 0.06s WALL ( 1 calls) + electrons : 0.07s CPU 0.08s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) + wfcinit:atom : 0.00s CPU 0.00s WALL ( 4 calls) + wfcinit:wfcr : 0.02s CPU 0.02s WALL ( 4 calls) + potinit : 0.00s CPU 0.00s WALL ( 1 calls) + hinit0 : 0.05s CPU 0.05s WALL ( 1 calls) + + Called by electrons: + c_bands : 0.07s CPU 0.08s WALL ( 1 calls) + v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) + v_h : 0.00s CPU 0.00s WALL ( 1 calls) + v_xc : 0.00s CPU 0.00s WALL ( 1 calls) + + Called by c_bands: + init_us_2 : 0.00s CPU 0.00s WALL ( 4 calls) + init_us_2:cp : 0.00s CPU 0.00s WALL ( 4 calls) + cegterg : 0.05s CPU 0.05s WALL ( 4 calls) + + Called by sum_band: + + Called by *egterg: + cdiaghg : 0.01s CPU 0.01s WALL ( 56 calls) + cegterg:over : 0.00s CPU 0.00s WALL ( 52 calls) + cegterg:upda : 0.00s CPU 0.00s WALL ( 52 calls) + cegterg:last : 0.00s CPU 0.00s WALL ( 41 calls) + h_psi : 0.05s CPU 0.05s WALL ( 60 calls) + g_psi : 0.00s CPU 0.00s WALL ( 52 calls) + + Called by h_psi: + h_psi:calbec : 0.00s CPU 0.00s WALL ( 60 calls) + vloc_psi : 0.05s CPU 0.05s WALL ( 60 calls) + add_vuspsi : 0.00s CPU 0.00s WALL ( 60 calls) + + General routines + calbec : 0.00s CPU 0.00s WALL ( 60 calls) + fft : 0.03s CPU 0.03s WALL ( 3 calls) + fftw : 0.04s CPU 0.04s WALL ( 810 calls) + davcio : 0.00s CPU 0.00s WALL ( 8 calls) + + Parallel routines + + PWSCF : 0.27s CPU 0.28s WALL + + + This run was terminated on: 16: 5:33 27Aug2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/high/nscf/tmp/carbon.save/data-file-schema.xml b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/high/nscf/tmp/carbon.save/data-file-schema.xml new file mode 100644 index 0000000000..0d0d6a6455 --- /dev/null +++ b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/high/nscf/tmp/carbon.save/data-file-schema.xml @@ -0,0 +1,999 @@ + + + + + QEXSD_21.11.01 + XML file generated by PWSCF + This run was terminated on: 16: 5:33 27 Aug 2026 + + + + 1 + 1 + 1 + 1 + 1 + 1 + + + + + nscf + from_scratch + carbon + /home/j1k/repositories/quantum_espresso/q-e-qe-7.6/pseudo + ./tmp + true + true + true + low + 10000000 + 1 + 5.000000000000000e-5 + 5.000000000000000e-4 + 5.000000000000000e-1 + high + 100000 + + + + 1.201070000000000e1 + C.UPF + + + + + 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 + -1.700000000000000e0 1.700000000000000e0 1.700000000000000e0 + + + -3.400000000000000e0 0.000000000000000e0 3.400000000000000e0 + 0.000000000000000e0 3.400000000000000e0 3.400000000000000e0 + -3.400000000000000e0 3.400000000000000e0 0.000000000000000e0 + + + + PZ + + + false + false + false + + + 8 + 0.000000000000000e0 + fixed + + + false + 1.250000000000000e1 + 5.000000000000000e1 + + + davidson + plain + 5.000000000000000e-1 + 5.000000000000000e-9 + 8 + 100 + false + false + false + false + 0.000000000000000e0 + false + 20 + 20 + 4 + 16 + false + + + Monkhorst-Pack + + + none + 1.000000000000000e2 + false + false + + + none + 0.000000000000000e0 + 2.402140000000000e1 + all + + + false + false + false + false + false + false + + + + + + false + 1 + 0.000000000000000e0 + + + + false + false + false + false + + + + 1.201070000000000e1 + C.UPF + + + + + 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 + -1.700000000000000e0 1.700000000000000e0 1.700000000000000e0 + + + -3.400000000000000e0 0.000000000000000e0 3.400000000000000e0 + 0.000000000000000e0 3.400000000000000e0 3.400000000000000e0 + -3.400000000000000e0 3.400000000000000e0 0.000000000000000e0 + + + + 48 + 48 + 0 + + crystal_symmetry + + 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'/home/j1k/repositories/quantum_espresso/q-e-qe-7.6/pseudo' + tstress = .true. + tprnfor = .true. + nstep = 3 +/ +&SYSTEM + ibrav = 2 + celldm(1) = 6.80 + nat = 2 + ntyp = 1 + ecutwfc = 25.0 + ecutrho = 100.0 + occupations = 'fixed' +/ +&ELECTRONS + conv_thr = 1.0d-8 + mixing_beta = 0.5 + diagonalization = 'david' +/ +&IONS + ion_dynamics = 'bfgs' +/ +ATOMIC_SPECIES + C 12.0107 C.UPF +ATOMIC_POSITIONS crystal + C 0.000 0.000 0.000 + C 0.255 0.245 0.250 +K_POINTS automatic + 2 2 2 0 0 0 diff --git a/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/high/relax/pwscf.out b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/high/relax/pwscf.out new file mode 100644 index 0000000000..270ad0d93f --- /dev/null +++ b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/high/relax/pwscf.out @@ -0,0 +1,1018 @@ + + Program PWSCF v.7.0 starts on 27Aug2026 at 16: 5:36 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 1 processors + + MPI processes distributed on 1 nodes + 10766 MiB available memory on the printing compute node when the environment starts + + Reading input from pwscf.in + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + file C.UPF: wavefunction(s) 3d renormalized + + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + G-vector sticks info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Sum 163 163 55 1363 1363 283 + + Using Slab Decomposition + + + + bravais-lattice index = 2 + lattice parameter (alat) = 6.8000 a.u. + unit-cell volume = 78.6080 (a.u.)^3 + number of atoms/cell = 2 + number of atomic types = 1 + number of electrons = 8.00 + number of Kohn-Sham states= 4 + kinetic-energy cutoff = 25.0000 Ry + charge density cutoff = 100.0000 Ry + scf convergence threshold = 1.0E-08 + mixing beta = 0.5000 + number of iterations used = 8 plain mixing + energy convergence thresh.= 1.0E-04 + force convergence thresh. = 1.0E-03 + Exchange-correlation= SLA PZ NOGX NOGC + ( 1 1 0 0 0 0 0) + nstep = 3 + + + celldm(1)= 6.800000 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( -0.500000 0.000000 0.500000 ) + a(2) = ( 0.000000 0.500000 0.500000 ) + a(3) = ( -0.500000 0.500000 0.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -1.000000 -1.000000 1.000000 ) + b(2) = ( 1.000000 1.000000 1.000000 ) + b(3) = ( -1.000000 1.000000 -1.000000 ) + + + PseudoPot. # 1 for C read from file: + /home/j1k/repositories/quantum_espresso/q-e-qe-7.6/pseudo/C.UPF + MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53 + Pseudo is Norm-conserving, Zval = 4.0 + Generated by new atomic code, or converted to UPF format + Using radial grid of 461 points, 2 beta functions with: + l(1) = 0 + l(2) = 1 + + atomic species valence mass pseudopotential + C 4.00 12.01070 C ( 1.00) + + 2 Sym. Ops. (no inversion) found + + + s frac. trans. + + isym = 1 identity + + cryst. s( 1) = ( 1 0 0 ) + ( 0 1 0 ) + ( 0 0 1 ) + + cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 2 inv. 180 deg rotation - cart. axis [1,-1,0] + + cryst. s( 2) = ( 1 0 -1 ) + ( 0 1 -1 ) + ( 0 0 -1 ) + + cart. s( 2) = ( 0.0000000 1.0000000 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + point group C_s (m) + there are 2 classes + the character table: + + E s +A' 1.00 1.00 +A'' 1.00 -1.00 + + the symmetry operations in each class and the name of the first element: + + E 1 + identity + s 2 + inv. 180 deg rotation - cart. axis [1,-1,0] + + Cartesian axes + + site n. atom positions (alat units) + 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 C tau( 2) = ( -0.2525000 0.2475000 0.2500000 ) + + Crystallographic axes + + site n. atom positions (cryst. coord.) + 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 C tau( 2) = ( 0.2550000 0.2450000 0.2500000 ) + + number of k points= 6 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 + k( 2) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.5000000 + k( 3) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.5000000 + k( 4) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000 + k( 5) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.2500000 + k( 6) = ( 0.0000000 0.0000000 -1.0000000), wk = 0.2500000 + + cryst. coord. + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 + k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.5000000 + k( 3) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.5000000 + k( 4) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 + k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000 + k( 6) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000 + + Dense grid: 1363 G-vectors FFT dimensions: ( 15, 15, 15) + + Dynamical RAM for wfc: 0.01 MB + + Dynamical RAM for wfc (w. buffer): 0.07 MB + + Dynamical RAM for str. fact: 0.02 MB + + Dynamical RAM for local pot: 0.00 MB + + Dynamical RAM for nlocal pot: 0.02 MB + + Dynamical RAM for qrad: 0.07 MB + + Dynamical RAM for rho,v,vnew: 0.14 MB + + Dynamical RAM for rhoin: 0.05 MB + + Dynamical RAM for rho*nmix: 0.33 MB + + Dynamical RAM for G-vectors: 0.09 MB + + Dynamical RAM for h,s,v(r/c): 0.00 MB + + Dynamical RAM for : 0.00 MB + + Dynamical RAM for psi: 0.02 MB + + Dynamical RAM for hpsi: 0.02 MB + + Dynamical RAM for wfcinit/wfcrot: 0.10 MB + + Estimated static dynamical RAM per process > 0.63 MB + + Estimated max dynamical RAM per process > 1.06 MB + + Initial potential from superposition of free atoms + + starting charge 7.9999, renormalised to 8.0000 + Starting wfcs are 18 randomized atomic wfcs + + total cpu time spent up to now is 0.1 secs + + per-process dynamical memory: 7.6 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 41 MiB given to the printing process from OS + 7 MiB allocation reported by mallinfo(arena+hblkhd) + 10760 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.00E-02, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.1 secs + + total energy = -22.40342382 Ry + estimated scf accuracy < 0.14362724 Ry + + iteration # 2 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 41 MiB given to the printing process from OS + 7 MiB allocation reported by mallinfo(arena+hblkhd) + 10759 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.80E-03, avg # of iterations = 1.0 + + total cpu time spent up to now is 0.1 secs + + total energy = -22.39786846 Ry + estimated scf accuracy < 0.02401524 Ry + + iteration # 3 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 42 MiB given to the printing process from OS + 7 MiB allocation reported by mallinfo(arena+hblkhd) + 10757 MiB available memory on the node where the printing process lives +------------------ + ethr = 3.00E-04, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.1 secs + + total energy = -22.39991366 Ry + estimated scf accuracy < 0.00024893 Ry + + iteration # 4 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 42 MiB given to the printing process from OS + 7 MiB allocation reported by mallinfo(arena+hblkhd) + 10756 MiB available memory on the node where the printing process lives +------------------ + ethr = 3.11E-06, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.1 secs + + total energy = -22.39994361 Ry + estimated scf accuracy < 0.00001169 Ry + + iteration # 5 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 42 MiB given to the printing process from OS + 8 MiB allocation reported by mallinfo(arena+hblkhd) + 10756 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.46E-07, avg # of iterations = 2.3 + + total cpu time spent up to now is 0.2 secs + + total energy = -22.39994521 Ry + estimated scf accuracy < 0.00000005 Ry + + iteration # 6 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 42 MiB given to the printing process from OS + 8 MiB allocation reported by mallinfo(arena+hblkhd) + 10756 MiB available memory on the node where the printing process lives +------------------ + ethr = 6.36E-10, avg # of iterations = 4.8 + + total cpu time spent up to now is 0.2 secs + + total energy = -22.39994531 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 7 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 42 MiB given to the printing process from OS + 8 MiB allocation reported by mallinfo(arena+hblkhd) + 10759 MiB available memory on the node where the printing process lives +------------------ + ethr = 3.65E-10, avg # of iterations = 1.7 + + total cpu time spent up to now is 0.2 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev): + + -8.2473 13.2758 13.4747 13.6718 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5000-0.5000 0.5000 ( 168 PWs) bands (ev): + + -2.4925 -0.1193 10.6443 10.9003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000-1.0000 0.0000 ( 174 PWs) bands (ev): + + 0.3977 0.4781 7.0897 7.1778 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.5000-0.5000-0.5000 ( 168 PWs) bands (ev): + + -2.5251 -0.0431 10.6724 10.8220 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5000 0.5000-0.5000 ( 168 PWs) bands (ev): + + -2.4580 -0.1978 10.7226 10.8686 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.0000-1.0000 ( 174 PWs) bands (ev): + + 0.4356 0.4390 7.1336 7.1367 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + highest occupied level (ev): 13.6718 + +! total energy = -22.39994531 Ry + estimated scf accuracy < 5.6E-09 Ry + + The total energy is the sum of the following terms: + one-electron contribution = 7.97826174 Ry + hartree contribution = 2.04237621 Ry + xc contribution = -7.07143819 Ry + ewald contribution = -25.34914506 Ry + + convergence has been achieved in 7 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.01883611 -0.01883611 0.00050239 + atom 2 type 1 force = 0.01883611 0.01883611 -0.00050239 + The non-local contrib. to forces + atom 1 type 1 force = -0.01704641 -0.01704641 0.00030430 + atom 2 type 1 force = 0.01705806 0.01705806 -0.00030499 + The ionic contribution to forces + atom 1 type 1 force = -0.02899032 -0.02899032 0.00132892 + atom 2 type 1 force = 0.02899032 0.02899032 -0.00132892 + The local contribution to forces + atom 1 type 1 force = 0.02719929 0.02719929 -0.00113383 + atom 2 type 1 force = -0.02721645 -0.02721645 0.00112666 + The core correction contribution to forces + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + The Hubbard contrib. to forces + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + The SCF correction term to forces + atom 1 type 1 force = 0.00000149 0.00000149 0.00000254 + atom 2 type 1 force = 0.00000434 0.00000434 0.00000439 + + Total force = 0.037679 Total SCF correction = 0.000008 + + + Computing stress (Cartesian axis) and pressure + + total stress (Ry/bohr**3) (kbar) P= -916.13 + -0.00622896 0.00000290 -0.00011693 -916.31 0.43 -17.20 + 0.00000290 -0.00622896 -0.00011693 0.43 -916.31 -17.20 + -0.00011693 -0.00011693 -0.00622522 -17.20 -17.20 -915.76 + + kinetic stress (kbar) 20839.10 0.06 21.67 + 0.06 20839.10 21.67 + 21.67 21.67 20839.10 + + local stress (kbar) -3232.59 -0.99 220.82 + -0.99 -3232.59 220.82 + 220.82 220.82 -3235.28 + + nonloc. stress (kbar) 85.65 -0.04 -4.77 + -0.04 85.65 -4.77 + -4.77 -4.77 85.73 + + hartree stress (kbar) 1273.92 0.10 -33.51 + 0.10 1273.92 -33.51 + -33.51 -33.51 1274.22 + + exc-cor stress (kbar) -4068.85 0.00 0.00 + 0.00 -4068.85 0.00 + 0.00 0.00 -4068.85 + + corecor stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + ewald stress (kbar) -15813.54 1.29 -221.41 + 1.29 -15813.54 -221.41 + -221.41 -221.41 -15810.68 + + hubbard stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + DFT-D stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + XDM stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + dft-nl stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + TS-vdW stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + + 0.00 0.00 0.00 + + + BFGS Geometry Optimization + Energy error = 0.0E+00 Ry + Gradient error = 1.9E-02 Ry/Bohr + + number of scf cycles = 1 + number of bfgs steps = 0 + + energy new = -22.3999453064 Ry + + new trust radius = 0.0266430129 bohr + new conv_thr = 0.0000000100 Ry + + +ATOMIC_POSITIONS (crystal) +C 0.0056139125 -0.0054661495 -0.0000738815 +C 0.2493860875 0.2504661495 0.2500738815 + + + + Writing config-only to output data dir ./tmp/carbon_relax.save/ + NEW-OLD atomic charge density approx. for the potential + + total cpu time spent up to now is 0.2 secs + + per-process dynamical memory: 8.3 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 43 MiB given to the printing process from OS + 8 MiB allocation reported by mallinfo(arena+hblkhd) + 10760 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.00E-06, avg # of iterations = 4.0 + + total cpu time spent up to now is 0.2 secs + + total energy = -22.39978986 Ry + estimated scf accuracy < 0.00007807 Ry + + iteration # 2 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 43 MiB given to the printing process from OS + 8 MiB allocation reported by mallinfo(arena+hblkhd) + 10760 MiB available memory on the node where the printing process lives +------------------ + ethr = 9.76E-07, avg # of iterations = 1.0 + + total cpu time spent up to now is 0.2 secs + + total energy = -22.39979153 Ry + estimated scf accuracy < 0.00001304 Ry + + iteration # 3 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 43 MiB given to the printing process from OS + 8 MiB allocation reported by mallinfo(arena+hblkhd) + 10760 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.63E-07, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.2 secs + + total energy = -22.39979313 Ry + estimated scf accuracy < 0.00000031 Ry + + iteration # 4 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 43 MiB given to the printing process from OS + 8 MiB allocation reported by mallinfo(arena+hblkhd) + 10759 MiB available memory on the node where the printing process lives +------------------ + ethr = 3.83E-09, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.2 secs + + total energy = -22.39979316 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 5 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 43 MiB given to the printing process from OS + 8 MiB allocation reported by mallinfo(arena+hblkhd) + 10759 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.78E-10, avg # of iterations = 2.2 + + total cpu time spent up to now is 0.3 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev): + + -8.2476 13.2371 13.4667 13.7186 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5000-0.5000 0.5000 ( 168 PWs) bands (ev): + + -2.4922 -0.1217 10.6175 10.9288 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000-1.0000 0.0000 ( 174 PWs) bands (ev): + + 0.3887 0.4862 7.0800 7.1873 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.5000-0.5000-0.5000 ( 168 PWs) bands (ev): + + -2.4520 -0.2127 10.7069 10.8927 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5000 0.5000-0.5000 ( 168 PWs) bands (ev): + + -2.5334 -0.0249 10.6541 10.8276 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.0000-1.0000 ( 174 PWs) bands (ev): + + 0.4363 0.4366 7.1307 7.1405 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + highest occupied level (ev): 13.7186 + +! total energy = -22.39979316 Ry + estimated scf accuracy < 7.3E-10 Ry + + The total energy is the sum of the following terms: + one-electron contribution = 7.97810746 Ry + hartree contribution = 2.04247536 Ry + xc contribution = -7.07146573 Ry + ewald contribution = -25.34891026 Ry + + convergence has been achieved in 5 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.02288327 0.02288327 -0.00037231 + atom 2 type 1 force = -0.02288327 -0.02288327 0.00037231 + The non-local contrib. to forces + atom 1 type 1 force = 0.02075363 0.02075363 -0.00055946 + atom 2 type 1 force = -0.02071696 -0.02071696 0.00055969 + The ionic contribution to forces + atom 1 type 1 force = 0.03515835 0.03515835 0.00025057 + atom 2 type 1 force = -0.03515835 -0.03515835 -0.00025057 + The local contribution to forces + atom 1 type 1 force = -0.03300472 -0.03300472 -0.00006447 + atom 2 type 1 force = 0.03299195 0.03299195 0.00006267 + The core correction contribution to forces + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + The Hubbard contrib. to forces + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + The SCF correction term to forces + atom 1 type 1 force = -0.00001213 -0.00001213 0.00000080 + atom 2 type 1 force = 0.00001195 0.00001195 0.00000028 + + Total force = 0.045770 Total SCF correction = 0.000024 + + + Computing stress (Cartesian axis) and pressure + + total stress (Ry/bohr**3) (kbar) P= -915.74 + -0.00622695 -0.00000259 0.00014209 -916.02 -0.38 20.90 + -0.00000259 -0.00622695 0.00014209 -0.38 -916.02 20.90 + 0.00014209 0.00014209 -0.00622137 20.90 20.90 -915.20 + + kinetic stress (kbar) 20839.48 1.37 -26.36 + 1.37 20839.48 -26.36 + -26.36 -26.36 20839.48 + + local stress (kbar) -3232.36 11.60 -268.41 + 11.60 -3232.36 -268.41 + -268.41 -268.41 -3236.33 + + nonloc. stress (kbar) 85.65 -0.34 5.81 + -0.34 85.65 5.81 + 5.81 5.81 85.76 + + hartree stress (kbar) 1273.93 -1.83 40.73 + -1.83 1273.93 40.73 + 40.73 40.73 1274.38 + + exc-cor stress (kbar) -4068.86 0.00 0.00 + 0.00 -4068.86 0.00 + 0.00 0.00 -4068.86 + + corecor stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + ewald stress (kbar) -15813.85 -11.17 269.14 + -11.17 -15813.85 269.14 + 269.14 269.14 -15809.63 + + hubbard stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + DFT-D stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + XDM stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + dft-nl stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + TS-vdW stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + + 0.00 0.00 0.00 + + Energy error = 1.5E-04 Ry + Gradient error = 2.3E-02 Ry/Bohr + + number of scf cycles = 2 + number of bfgs steps = 1 + + energy old = -22.3999453064 Ry + energy new = -22.3997931642 Ry + + CASE: energy _new > energy _old + + new trust radius = 0.0120320877 bohr + new conv_thr = 0.0000000100 Ry + + +ATOMIC_POSITIONS (crystal) +C 0.0025352646 -0.0024685342 -0.0000333652 +C 0.2524647354 0.2474685342 0.2500333652 + + + + Writing config-only to output data dir ./tmp/carbon_relax.save/ + NEW-OLD atomic charge density approx. for the potential + + total cpu time spent up to now is 0.3 secs + + per-process dynamical memory: 8.2 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 44 MiB given to the printing process from OS + 8 MiB allocation reported by mallinfo(arena+hblkhd) + 10759 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.00E-06, avg # of iterations = 3.7 + + total cpu time spent up to now is 0.3 secs + + total energy = -22.40026348 Ry + estimated scf accuracy < 0.00002334 Ry + + iteration # 2 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 44 MiB given to the printing process from OS + 8 MiB allocation reported by mallinfo(arena+hblkhd) + 10760 MiB available memory on the node where the printing process lives +------------------ + ethr = 2.92E-07, avg # of iterations = 1.3 + + total cpu time spent up to now is 0.3 secs + + total energy = -22.40026443 Ry + estimated scf accuracy < 0.00000395 Ry + + iteration # 3 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 44 MiB given to the printing process from OS + 8 MiB allocation reported by mallinfo(arena+hblkhd) + 10760 MiB available memory on the node where the printing process lives +------------------ + ethr = 4.94E-08, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.3 secs + + total energy = -22.40026493 Ry + estimated scf accuracy < 0.00000009 Ry + + iteration # 4 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 44 MiB given to the printing process from OS + 8 MiB allocation reported by mallinfo(arena+hblkhd) + 10761 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.16E-09, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.3 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev): + + -8.2471 13.4694 13.4732 13.4769 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5000-0.5000 0.5000 ( 168 PWs) bands (ev): + + -2.4913 -0.1206 10.7698 10.7737 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000-1.0000 0.0000 ( 174 PWs) bands (ev): + + 0.4382 0.4386 7.1335 7.1336 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.5000-0.5000-0.5000 ( 168 PWs) bands (ev): + + -2.4923 -0.1184 10.7692 10.7730 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5000 0.5000-0.5000 ( 168 PWs) bands (ev): + + -2.4920 -0.1187 10.7691 10.7732 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.0000-1.0000 ( 174 PWs) bands (ev): + + 0.4373 0.4395 7.1324 7.1347 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + highest occupied level (ev): 13.4769 + +! total energy = -22.40026494 Ry + estimated scf accuracy < 7.4E-09 Ry + + The total energy is the sum of the following terms: + one-electron contribution = 7.97852091 Ry + hartree contribution = 2.04226787 Ry + xc contribution = -7.07141601 Ry + ewald contribution = -25.34963770 Ry + + convergence has been achieved in 4 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00002274 0.00002274 -0.00050114 + atom 2 type 1 force = -0.00002274 -0.00002274 0.00050114 + The non-local contrib. to forces + atom 1 type 1 force = -0.00000587 -0.00000587 -0.00045351 + atom 2 type 1 force = 0.00002570 0.00002570 0.00045200 + The ionic contribution to forces + atom 1 type 1 force = 0.00002200 0.00002200 -0.00077376 + atom 2 type 1 force = -0.00002200 -0.00002200 0.00077376 + The local contribution to forces + atom 1 type 1 force = 0.00006963 0.00006963 0.00072518 + atom 2 type 1 force = -0.00007807 -0.00007807 -0.00072411 + The core correction contribution to forces + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + The Hubbard contrib. to forces + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + The SCF correction term to forces + atom 1 type 1 force = -0.00005733 -0.00005733 0.00000070 + atom 2 type 1 force = 0.00005731 0.00005731 -0.00000077 + + Total force = 0.000710 Total SCF correction = 0.000115 + SCF correction compared to forces is large: reduce conv_thr to get better values + + + Computing stress (Cartesian axis) and pressure + + total stress (Ry/bohr**3) (kbar) P= -916.72 + -0.00623175 -0.00000313 0.00000093 -916.72 -0.46 0.14 + -0.00000313 -0.00623175 0.00000093 -0.46 -916.72 0.14 + 0.00000093 0.00000093 -0.00623176 0.14 0.14 -916.72 + + kinetic stress (kbar) 20838.53 0.58 0.08 + 0.58 20838.53 0.08 + 0.08 0.08 20838.53 + + local stress (kbar) -3233.18 5.90 -0.09 + 5.90 -3233.18 -0.09 + -0.09 -0.09 -3233.19 + + nonloc. stress (kbar) 85.71 -0.13 -0.01 + -0.13 85.71 -0.01 + -0.01 -0.01 85.71 + + hartree stress (kbar) 1273.95 -0.89 -0.01 + -0.89 1273.95 -0.01 + -0.01 -0.01 1273.95 + + exc-cor stress (kbar) -4068.83 0.00 0.00 + 0.00 -4068.83 0.00 + 0.00 0.00 -4068.83 + + corecor stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + ewald stress (kbar) -15812.90 -5.91 0.17 + -5.91 -15812.90 0.17 + 0.17 0.17 -15812.90 + + hubbard stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + DFT-D stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + XDM stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + dft-nl stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + TS-vdW stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + + 0.00 0.00 0.00 + + Energy error = 3.2E-04 Ry + Gradient error = 5.0E-04 Ry/Bohr + + number of scf cycles = 3 + number of bfgs steps = 1 + + energy old = -22.3999453064 Ry + energy new = -22.4002649362 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0004997485 bohr + + The maximum number of steps has been reached. + + End of BFGS Geometry Optimization + +ATOMIC_POSITIONS (crystal) +C 0.0024617797 -0.0025420341 0.0000401272 +C 0.2525382203 0.2475420341 0.2499598728 + + + + Writing config-only to output data dir ./tmp/carbon_relax.save/ + NEW-OLD atomic charge density approx. for the potential + + Writing all to output data dir ./tmp/carbon_relax.save/ + + init_run : 0.07s CPU 0.07s WALL ( 1 calls) + electrons : 0.15s CPU 0.17s WALL ( 3 calls) + update_pot : 0.00s CPU 0.00s WALL ( 3 calls) + forces : 0.01s CPU 0.01s WALL ( 3 calls) + stress : 0.03s CPU 0.03s WALL ( 3 calls) + + Called by init_run: + wfcinit : 0.02s CPU 0.02s WALL ( 1 calls) + wfcinit:atom : 0.00s CPU 0.00s WALL ( 6 calls) + wfcinit:wfcr : 0.02s CPU 0.02s WALL ( 6 calls) + potinit : 0.00s CPU 0.00s WALL ( 1 calls) + hinit0 : 0.05s CPU 0.05s WALL ( 1 calls) + + Called by electrons: + c_bands : 0.11s CPU 0.13s WALL ( 16 calls) + sum_band : 0.02s CPU 0.02s WALL ( 16 calls) + v_of_rho : 0.01s CPU 0.01s WALL ( 20 calls) + v_h : 0.00s CPU 0.00s WALL ( 20 calls) + v_xc : 0.01s CPU 0.01s WALL ( 20 calls) + mix_rho : 0.00s CPU 0.00s WALL ( 16 calls) + + Called by c_bands: + init_us_2 : 0.01s CPU 0.01s WALL ( 234 calls) + init_us_2:cp : 0.01s CPU 0.01s WALL ( 234 calls) + cegterg : 0.10s CPU 0.12s WALL ( 96 calls) + + Called by sum_band: + sum_band:wei : 0.00s CPU 0.00s WALL ( 16 calls) + sum_band:loo : 0.02s CPU 0.02s WALL ( 16 calls) + sum_band:buf : 0.00s CPU 0.00s WALL ( 96 calls) + sum_band:ini : 0.00s CPU 0.01s WALL ( 96 calls) + + Called by *egterg: + cdiaghg : 0.01s CPU 0.02s WALL ( 300 calls) + cegterg:over : 0.00s CPU 0.00s WALL ( 216 calls) + cegterg:upda : 0.00s CPU 0.00s WALL ( 216 calls) + cegterg:last : 0.00s CPU 0.00s WALL ( 209 calls) + h_psi : 0.09s CPU 0.10s WALL ( 318 calls) + g_psi : 0.00s CPU 0.00s WALL ( 216 calls) + + Called by h_psi: + h_psi:calbec : 0.00s CPU 0.00s WALL ( 318 calls) + vloc_psi : 0.08s CPU 0.09s WALL ( 318 calls) + add_vuspsi : 0.00s CPU 0.00s WALL ( 318 calls) + + General routines + calbec : 0.00s CPU 0.01s WALL ( 408 calls) + fft : 0.02s CPU 0.02s WALL ( 75 calls) + ffts : 0.00s CPU 0.00s WALL ( 16 calls) + fftw : 0.07s CPU 0.07s WALL ( 2750 calls) + davcio : 0.00s CPU 0.00s WALL ( 6 calls) + + Parallel routines + + PWSCF : 0.33s CPU 0.37s WALL + + + This run was terminated on: 16: 5:37 27Aug2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= +STOP 3 diff --git a/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/high/relax/tmp/carbon_relax.save/data-file-schema.xml b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/high/relax/tmp/carbon_relax.save/data-file-schema.xml new file mode 100644 index 0000000000..ec871f58dd --- /dev/null +++ b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/high/relax/tmp/carbon_relax.save/data-file-schema.xml @@ -0,0 +1,1013 @@ + + + + + QEXSD_21.11.01 + XML file generated by PWSCF + This run was 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b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/high/scf/pwscf.in new file mode 100644 index 0000000000..f02d1600ca --- /dev/null +++ b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/high/scf/pwscf.in @@ -0,0 +1,31 @@ +&CONTROL + calculation = 'scf' + verbosity = 'high' + restart_mode = 'from_scratch' + prefix = 'carbon' + outdir = './tmp' + pseudo_dir = '/home/j1k/repositories/quantum_espresso/q-e-qe-7.6/pseudo' + tstress = .true. + tprnfor = .true. +/ +&SYSTEM + ibrav = 2 + celldm(1) = 6.80 + nat = 2 + ntyp = 1 + ecutwfc = 25.0 + ecutrho = 100.0 + occupations = 'fixed' +/ +&ELECTRONS + conv_thr = 1.0d-8 + mixing_beta = 0.5 + diagonalization = 'david' +/ +ATOMIC_SPECIES + C 12.0107 C.UPF +ATOMIC_POSITIONS crystal + C 0.000 0.000 0.000 + C 0.250 0.250 0.250 +K_POINTS automatic + 2 2 2 0 0 0 diff --git a/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/high/scf/pwscf.out b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/high/scf/pwscf.out new file mode 100644 index 0000000000..1813d50b2d --- /dev/null +++ b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/high/scf/pwscf.out @@ -0,0 +1,1010 @@ + + Program PWSCF v.7.0 starts on 27Aug2026 at 16: 5:31 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 1 processors + + MPI processes distributed on 1 nodes + 10777 MiB available memory on the printing compute node when the environment starts + + Reading input from pwscf.in + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + file C.UPF: wavefunction(s) 3d renormalized + + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + G-vector sticks info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Sum 163 163 55 1363 1363 283 + + Using Slab Decomposition + + + + bravais-lattice index = 2 + lattice parameter (alat) = 6.8000 a.u. + unit-cell volume = 78.6080 (a.u.)^3 + number of atoms/cell = 2 + number of atomic types = 1 + number of electrons = 8.00 + number of Kohn-Sham states= 4 + kinetic-energy cutoff = 25.0000 Ry + charge density cutoff = 100.0000 Ry + scf convergence threshold = 1.0E-08 + mixing beta = 0.5000 + number of iterations used = 8 plain mixing + Exchange-correlation= SLA PZ NOGX NOGC + ( 1 1 0 0 0 0 0) + + celldm(1)= 6.800000 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( -0.500000 0.000000 0.500000 ) + a(2) = ( 0.000000 0.500000 0.500000 ) + a(3) = ( -0.500000 0.500000 0.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -1.000000 -1.000000 1.000000 ) + b(2) = ( 1.000000 1.000000 1.000000 ) + b(3) = ( -1.000000 1.000000 -1.000000 ) + + + PseudoPot. # 1 for C read from file: + /home/j1k/repositories/quantum_espresso/q-e-qe-7.6/pseudo/C.UPF + MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53 + Pseudo is Norm-conserving, Zval = 4.0 + Generated by new atomic code, or converted to UPF format + Using radial grid of 461 points, 2 beta functions with: + l(1) = 0 + l(2) = 1 + + atomic species valence mass pseudopotential + C 4.00 12.01070 C ( 1.00) + + 48 Sym. Ops., with inversion, found (24 have fractional translation) + + + s frac. trans. + + isym = 1 identity + + cryst. s( 1) = ( 1 0 0 ) + ( 0 1 0 ) + ( 0 0 1 ) + + cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 2 180 deg rotation - cart. axis [0,0,1] + + cryst. s( 2) = ( 0 1 -1 ) + ( 1 0 -1 ) + ( 0 0 -1 ) + + cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 3 180 deg rotation - cart. axis [0,1,0] + + cryst. s( 3) = ( -1 0 0 ) + ( -1 0 1 ) + ( -1 1 0 ) + + cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + isym = 4 180 deg rotation - cart. axis [1,0,0] + + cryst. s( 4) = ( 0 -1 1 ) + ( 0 -1 0 ) + ( 1 -1 0 ) + + cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + isym = 5 180 deg rotation - cart. axis [1,1,0] + + cryst. s( 5) = ( 0 -1 0 ) f =( -0.2500000 ) + ( -1 0 0 ) ( -0.2500000 ) + ( 0 0 -1 ) ( -0.2500000 ) + + cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.2500000 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.2500000 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.2500000 ) + + + isym = 6 180 deg rotation - cart. axis [1,-1,0] + + cryst. s( 6) = ( -1 0 1 ) f =( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) + + cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.2500000 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.2500000 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.2500000 ) + + + isym = 7 90 deg rotation - cart. axis [0,0,-1] + + cryst. s( 7) = ( 0 1 0 ) f =( -0.2500000 ) + ( 0 1 -1 ) ( -0.2500000 ) + ( -1 1 0 ) ( -0.2500000 ) + + cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.2500000 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.2500000 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.2500000 ) + + + isym = 8 90 deg rotation - cart. axis [0,0,1] + + cryst. s( 8) = ( 1 0 -1 ) f =( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) + + cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.2500000 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.2500000 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.2500000 ) + + + isym = 9 180 deg rotation - cart. axis [1,0,1] + + cryst. s( 9) = ( -1 0 0 ) f =( -0.2500000 ) + ( 0 0 -1 ) ( -0.2500000 ) + ( 0 -1 0 ) ( -0.2500000 ) + + cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) f =( 0.2500000 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.2500000 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.2500000 ) + + + isym = 10 180 deg rotation - cart. axis [-1,0,1] + + cryst. s(10) = ( 1 0 0 ) f =( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) + + cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( 0.2500000 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.2500000 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.2500000 ) + + + isym = 11 90 deg rotation - cart. axis [0,1,0] + + cryst. s(11) = ( 0 1 -1 ) f =( -0.2500000 ) + ( -1 1 0 ) ( -0.2500000 ) + ( 0 1 0 ) ( -0.2500000 ) + + cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) f =( 0.2500000 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.2500000 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.2500000 ) + + + isym = 12 90 deg rotation - cart. axis [0,-1,0] + + cryst. s(12) = ( 0 -1 1 ) f =( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) + + cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) f =( 0.2500000 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.2500000 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.2500000 ) + + + isym = 13 180 deg rotation - cart. axis [0,1,1] + + cryst. s(13) = ( -1 1 0 ) f =( -0.2500000 ) + ( 0 1 0 ) ( -0.2500000 ) + ( 0 1 -1 ) ( -0.2500000 ) + + cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.2500000 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.2500000 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.2500000 ) + + + isym = 14 180 deg rotation - cart. axis [0,1,-1] + + cryst. s(14) = ( 0 0 -1 ) f =( -0.2500000 ) + ( 0 -1 0 ) ( -0.2500000 ) + ( -1 0 0 ) ( -0.2500000 ) + + cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.2500000 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.2500000 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.2500000 ) + + + isym = 15 90 deg rotation - cart. axis [-1,0,0] + + cryst. s(15) = ( 0 0 1 ) f =( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) + + cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.2500000 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.2500000 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.2500000 ) + + + isym = 16 90 deg rotation - cart. axis [1,0,0] + + cryst. s(16) = ( 1 -1 0 ) f =( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) + + cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.2500000 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.2500000 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.2500000 ) + + + isym = 17 120 deg rotation - cart. axis [-1,-1,-1] + + cryst. s(17) = ( -1 0 1 ) + ( -1 1 0 ) + ( -1 0 0 ) + + cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + + + isym = 18 120 deg rotation - cart. axis [-1,1,1] + + cryst. s(18) = ( 0 1 0 ) + ( 0 0 1 ) + ( 1 0 0 ) + + cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + + + isym = 19 120 deg rotation - cart. axis [1,1,-1] + + cryst. s(19) = ( 1 0 -1 ) + ( 0 0 -1 ) + ( 0 1 -1 ) + + cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + + + isym = 20 120 deg rotation - cart. axis [1,-1,1] + + cryst. s(20) = ( 0 -1 0 ) + ( 1 -1 0 ) + ( 0 -1 1 ) + + cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + + + isym = 21 120 deg rotation - cart. axis [1,1,1] + + cryst. s(21) = ( 0 0 -1 ) + ( 0 1 -1 ) + ( 1 0 -1 ) + + cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + + + isym = 22 120 deg rotation - cart. axis [-1,1,-1] + + cryst. s(22) = ( -1 1 0 ) + ( -1 0 0 ) + ( -1 0 1 ) + + cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + + + isym = 23 120 deg rotation - cart. axis [1,-1,-1] + + cryst. s(23) = ( 0 0 1 ) + ( 1 0 0 ) + ( 0 1 0 ) + + cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + + + isym = 24 120 deg rotation - cart. axis [-1,-1,1] + + cryst. s(24) = ( 1 -1 0 ) + ( 0 -1 1 ) + ( 0 -1 0 ) + + cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + + + isym = 25 inversion + + cryst. s(25) = ( -1 0 0 ) f =( -0.2500000 ) + ( 0 -1 0 ) ( -0.2500000 ) + ( 0 0 -1 ) ( -0.2500000 ) + + cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.2500000 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.2500000 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.2500000 ) + + + isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] + + cryst. s(26) = ( 0 -1 1 ) f =( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) + + cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.2500000 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.2500000 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.2500000 ) + + + isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] + + cryst. s(27) = ( 1 0 0 ) f =( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) + + cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.2500000 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.2500000 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.2500000 ) + + + isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] + + cryst. s(28) = ( 0 1 -1 ) f =( -0.2500000 ) + ( 0 1 0 ) ( -0.2500000 ) + ( -1 1 0 ) ( -0.2500000 ) + + cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.2500000 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.2500000 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.2500000 ) + + + isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] + + cryst. s(29) = ( 0 1 0 ) + ( 1 0 0 ) + ( 0 0 1 ) + + cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] + + cryst. s(30) = ( 1 0 -1 ) + ( 0 1 -1 ) + ( 0 0 -1 ) + + cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] + + cryst. s(31) = ( 0 -1 0 ) + ( 0 -1 1 ) + ( 1 -1 0 ) + + cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] + + cryst. s(32) = ( -1 0 1 ) + ( -1 0 0 ) + ( -1 1 0 ) + + cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] + + cryst. s(33) = ( 1 0 0 ) + ( 0 0 1 ) + ( 0 1 0 ) + + cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + + + isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] + + cryst. s(34) = ( -1 0 0 ) + ( -1 1 0 ) + ( -1 0 1 ) + + cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + + + isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] + + cryst. s(35) = ( 0 -1 1 ) + ( 1 -1 0 ) + ( 0 -1 0 ) + + cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + + + isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] + + cryst. s(36) = ( 0 1 -1 ) + ( 0 0 -1 ) + ( 1 0 -1 ) + + cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + + + isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] + + cryst. s(37) = ( 1 -1 0 ) + ( 0 -1 0 ) + ( 0 -1 1 ) + + cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + + + isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] + + cryst. s(38) = ( 0 0 1 ) + ( 0 1 0 ) + ( 1 0 0 ) + + cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + + + isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] + + cryst. s(39) = ( 0 0 -1 ) + ( 1 0 -1 ) + ( 0 1 -1 ) + + cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + + + isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] + + cryst. s(40) = ( -1 1 0 ) + ( -1 0 1 ) + ( -1 0 0 ) + + cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + + + isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] + + cryst. s(41) = ( 1 0 -1 ) f =( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) + + cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.2500000 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.2500000 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.2500000 ) + + + isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] + + cryst. s(42) = ( 0 -1 0 ) f =( -0.2500000 ) + ( 0 0 -1 ) ( -0.2500000 ) + ( -1 0 0 ) ( -0.2500000 ) + + cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.2500000 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.2500000 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.2500000 ) + + + isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] + + cryst. s(43) = ( -1 0 1 ) f =( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) + + cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.2500000 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.2500000 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.2500000 ) + + + isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] + + cryst. s(44) = ( 0 1 0 ) f =( -0.2500000 ) + ( -1 1 0 ) ( -0.2500000 ) + ( 0 1 -1 ) ( -0.2500000 ) + + cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.2500000 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.2500000 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.2500000 ) + + + isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] + + cryst. s(45) = ( 0 0 1 ) f =( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) + + cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( 0.2500000 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.2500000 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.2500000 ) + + + isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] + + cryst. s(46) = ( 1 -1 0 ) f =( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) + + cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( 0.2500000 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.2500000 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.2500000 ) + + + isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] + + cryst. s(47) = ( 0 0 -1 ) f =( -0.2500000 ) + ( -1 0 0 ) ( -0.2500000 ) + ( 0 -1 0 ) ( -0.2500000 ) + + cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( 0.2500000 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.2500000 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.2500000 ) + + + isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] + + cryst. s(48) = ( -1 1 0 ) f =( -0.2500000 ) + ( 0 1 -1 ) ( -0.2500000 ) + ( 0 1 0 ) ( -0.2500000 ) + + cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( 0.2500000 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.2500000 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.2500000 ) + + + point group O_h (m-3m) + there are 10 classes + the character table: + + E 8C3 3C2 6C4 6C2' i 8S6 3s_h 6S4 6s_d +A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 +A_2g 1.00 1.00 1.00 -1.00 -1.00 1.00 1.00 1.00 -1.00 -1.00 +E_g 2.00 -1.00 2.00 0.00 0.00 2.00 -1.00 2.00 0.00 0.00 +T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 0.00 -1.00 1.00 -1.00 +T_2g 3.00 0.00 -1.00 -1.00 1.00 3.00 0.00 -1.00 -1.00 1.00 +A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 +A_2u 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 1.00 1.00 +E_u 2.00 -1.00 2.00 0.00 0.00 -2.00 1.00 -2.00 0.00 0.00 +T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 0.00 1.00 -1.00 1.00 +T_2u 3.00 0.00 -1.00 -1.00 1.00 -3.00 0.00 1.00 1.00 -1.00 + + the symmetry operations in each class and the name of the first element: + + E 1 + identity + 8C3 17 19 20 18 24 21 22 23 + 120 deg rotation - cart. axis [-1,-1,-1] + 3C2 2 4 3 + 180 deg rotation - cart. axis [0,0,1] + 6C4 7 8 15 16 12 11 + 90 deg rotation - cart. axis [0,0,-1] + 6C2' 5 6 14 13 10 9 + 180 deg rotation - cart. axis [1,1,0] + i 25 + inversion + 8S6 41 43 44 42 48 45 46 47 + inv. 120 deg rotation - cart. axis [-1,-1,-1] + 3s_h 26 28 27 + inv. 180 deg rotation - cart. axis [0,0,1] + 6S4 31 32 39 40 36 35 + inv. 90 deg rotation - cart. axis [0,0,-1] + 6s_d 29 30 38 37 34 33 + inv. 180 deg rotation - cart. axis [1,1,0] + + Cartesian axes + + site n. atom positions (alat units) + 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 C tau( 2) = ( -0.2500000 0.2500000 0.2500000 ) + + Crystallographic axes + + site n. atom positions (cryst. coord.) + 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) + + number of k points= 3 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 + k( 2) = ( 0.5000000 -0.5000000 0.5000000), wk = 1.0000000 + k( 3) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.7500000 + + cryst. coord. + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 + k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 1.0000000 + k( 3) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.7500000 + + Dense grid: 1363 G-vectors FFT dimensions: ( 16, 16, 16) + + Dynamical RAM for wfc: 0.01 MB + + Dynamical RAM for wfc (w. buffer): 0.04 MB + + Dynamical RAM for str. fact: 0.02 MB + + Dynamical RAM for local pot: 0.00 MB + + Dynamical RAM for nlocal pot: 0.02 MB + + Dynamical RAM for qrad: 0.07 MB + + Dynamical RAM for rho,v,vnew: 0.16 MB + + Dynamical RAM for rhoin: 0.05 MB + + Dynamical RAM for rho*nmix: 0.33 MB + + Dynamical RAM for G-vectors: 0.09 MB + + Dynamical RAM for h,s,v(r/c): 0.00 MB + + Dynamical RAM for : 0.00 MB + + Dynamical RAM for psi: 0.02 MB + + Dynamical RAM for hpsi: 0.02 MB + + Dynamical RAM for wfcinit/wfcrot: 0.10 MB + + Estimated static dynamical RAM per process > 0.64 MB + + Estimated max dynamical RAM per process > 1.08 MB + + Initial potential from superposition of free atoms + + starting charge 7.9999, renormalised to 8.0000 + Starting wfcs are 18 randomized atomic wfcs + + total cpu time spent up to now is 0.1 secs + + per-process dynamical memory: 7.7 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 40 MiB given to the printing process from OS + 7 MiB allocation reported by mallinfo(arena+hblkhd) + 10750 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.00E-02, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.1 secs + + total energy = -22.40380301 Ry + estimated scf accuracy < 0.14340761 Ry + + iteration # 2 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 41 MiB given to the printing process from OS + 7 MiB allocation reported by mallinfo(arena+hblkhd) + 10750 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.79E-03, avg # of iterations = 1.0 + + total cpu time spent up to now is 0.1 secs + + total energy = -22.39817800 Ry + estimated scf accuracy < 0.02405746 Ry + + iteration # 3 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 41 MiB given to the printing process from OS + 8 MiB allocation reported by mallinfo(arena+hblkhd) + 10750 MiB available memory on the node where the printing process lives +------------------ + ethr = 3.01E-04, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.1 secs + + total energy = -22.40023915 Ry + estimated scf accuracy < 0.00024937 Ry + + iteration # 4 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 41 MiB given to the printing process from OS + 8 MiB allocation reported by mallinfo(arena+hblkhd) + 10750 MiB available memory on the node where the printing process lives +------------------ + ethr = 3.12E-06, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.1 secs + + total energy = -22.40026985 Ry + estimated scf accuracy < 0.00001304 Ry + + iteration # 5 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 41 MiB given to the printing process from OS + 8 MiB allocation reported by mallinfo(arena+hblkhd) + 10750 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.63E-07, avg # of iterations = 2.7 + + total cpu time spent up to now is 0.1 secs + + total energy = -22.40027165 Ry + estimated scf accuracy < 0.00000005 Ry + + iteration # 6 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 41 MiB given to the printing process from OS + 8 MiB allocation reported by mallinfo(arena+hblkhd) + 10750 MiB available memory on the node where the printing process lives +------------------ + ethr = 6.85E-10, avg # of iterations = 3.3 + + total cpu time spent up to now is 0.1 secs + + total energy = -22.40027173 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 7 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 41 MiB given to the printing process from OS + 8 MiB allocation reported by mallinfo(arena+hblkhd) + 10750 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.68E-10, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.1 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev): + + -8.2471 13.4731 13.4731 13.4731 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5000-0.5000 0.5000 ( 168 PWs) bands (ev): + + -2.4917 -0.1196 10.7714 10.7714 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000-1.0000 0.0000 ( 174 PWs) bands (ev): + + 0.4384 0.4384 7.1335 7.1335 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + highest occupied level (ev): 13.4731 + +! total energy = -22.40027174 Ry + estimated scf accuracy < 2.3E-10 Ry + + The total energy is the sum of the following terms: + one-electron contribution = 7.97851809 Ry + hartree contribution = 2.04227240 Ry + xc contribution = -7.07142434 Ry + ewald contribution = -25.34963788 Ry + + convergence has been achieved in 7 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 + atom 2 type 1 force = -0.00000000 0.00000000 -0.00000000 + The non-local contrib. to forces + atom 1 type 1 force = -0.00000000 -0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 -0.00000000 + The ionic contribution to forces + atom 1 type 1 force = 0.00000000 -0.00000000 -0.00000000 + atom 2 type 1 force = -0.00000000 0.00000000 0.00000000 + The local contribution to forces + atom 1 type 1 force = 0.00000000 -0.00000000 -0.00000000 + atom 2 type 1 force = -0.00000000 0.00000000 0.00000000 + The core correction contribution to forces + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + The Hubbard contrib. to forces + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + The SCF correction term to forces + atom 1 type 1 force = -0.00000000 -0.00000000 0.00000000 + atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 + + Total force = 0.000000 Total SCF correction = 0.000000 + + + Computing stress (Cartesian axis) and pressure + + total stress (Ry/bohr**3) (kbar) P= -916.70 + -0.00623163 0.00000000 0.00000000 -916.70 0.00 0.00 + 0.00000000 -0.00623163 0.00000000 0.00 -916.70 0.00 + 0.00000000 0.00000000 -0.00623163 0.00 0.00 -916.70 + + kinetic stress (kbar) 20838.54 -0.00 -0.00 + -0.00 20838.54 -0.00 + -0.00 -0.00 20838.54 + + local stress (kbar) -3233.19 -0.00 0.00 + -0.00 -3233.19 -0.00 + 0.00 -0.00 -3233.19 + + nonloc. stress (kbar) 85.71 0.00 0.00 + 0.00 85.71 -0.00 + 0.00 -0.00 85.71 + + hartree stress (kbar) 1273.95 0.00 0.00 + 0.00 1273.95 -0.00 + 0.00 -0.00 1273.95 + + exc-cor stress (kbar) -4068.82 0.00 0.00 + 0.00 -4068.82 0.00 + 0.00 0.00 -4068.82 + + corecor stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + ewald stress (kbar) -15812.90 -0.00 -0.00 + -0.00 -15812.90 0.00 + -0.00 0.00 -15812.90 + + hubbard stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + DFT-D stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + XDM stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + dft-nl stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + TS-vdW stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + + 0.00 0.00 0.00 + + + Writing all to output data dir ./tmp/carbon.save/ + + init_run : 0.07s CPU 0.07s WALL ( 1 calls) + electrons : 0.03s CPU 0.04s WALL ( 1 calls) + forces : 0.00s CPU 0.00s WALL ( 1 calls) + stress : 0.00s CPU 0.00s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.02s CPU 0.02s WALL ( 1 calls) + wfcinit:atom : 0.00s CPU 0.00s WALL ( 3 calls) + wfcinit:wfcr : 0.02s CPU 0.02s WALL ( 3 calls) + potinit : 0.00s CPU 0.00s WALL ( 1 calls) + hinit0 : 0.05s CPU 0.05s WALL ( 1 calls) + + Called by electrons: + c_bands : 0.02s CPU 0.02s WALL ( 7 calls) + sum_band : 0.01s CPU 0.01s WALL ( 7 calls) + v_of_rho : 0.00s CPU 0.00s WALL ( 8 calls) + v_h : 0.00s CPU 0.00s WALL ( 8 calls) + v_xc : 0.00s CPU 0.00s WALL ( 8 calls) + mix_rho : 0.00s CPU 0.00s WALL ( 7 calls) + + Called by c_bands: + init_us_2 : 0.00s CPU 0.00s WALL ( 51 calls) + init_us_2:cp : 0.00s CPU 0.00s WALL ( 51 calls) + cegterg : 0.02s CPU 0.02s WALL ( 21 calls) + + Called by sum_band: + sum_band:wei : 0.00s CPU 0.00s WALL ( 7 calls) + sum_band:loo : 0.00s CPU 0.00s WALL ( 7 calls) + sum_band:buf : 0.00s CPU 0.00s WALL ( 21 calls) + sum_band:ini : 0.00s CPU 0.00s WALL ( 21 calls) + + Called by *egterg: + cdiaghg : 0.00s CPU 0.00s WALL ( 66 calls) + cegterg:over : 0.00s CPU 0.00s WALL ( 45 calls) + cegterg:upda : 0.00s CPU 0.00s WALL ( 45 calls) + cegterg:last : 0.00s CPU 0.00s WALL ( 42 calls) + h_psi : 0.03s CPU 0.03s WALL ( 69 calls) + g_psi : 0.00s CPU 0.00s WALL ( 45 calls) + + Called by h_psi: + h_psi:calbec : 0.00s CPU 0.00s WALL ( 69 calls) + vloc_psi : 0.03s CPU 0.03s WALL ( 69 calls) + add_vuspsi : 0.00s CPU 0.00s WALL ( 69 calls) + + General routines + calbec : 0.00s CPU 0.00s WALL ( 84 calls) + fft : 0.03s CPU 0.03s WALL ( 28 calls) + ffts : 0.00s CPU 0.00s WALL ( 7 calls) + fftw : 0.02s CPU 0.03s WALL ( 640 calls) + + Parallel routines + + PWSCF : 0.15s CPU 0.17s WALL + + + This run was terminated on: 16: 5:32 27Aug2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/high/scf/tmp/carbon.save/data-file-schema.xml b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/high/scf/tmp/carbon.save/data-file-schema.xml new file mode 100644 index 0000000000..cd16d22b1e --- /dev/null +++ b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/high/scf/tmp/carbon.save/data-file-schema.xml @@ -0,0 +1,1056 @@ + + + + + QEXSD_21.11.01 + XML file generated by PWSCF + This run was terminated on: 16: 5:32 27 Aug 2026 + + + + 1 + 1 + 1 + 1 + 1 + 1 + + + + + scf + from_scratch + carbon + /home/j1k/repositories/quantum_espresso/q-e-qe-7.6/pseudo + ./tmp + true + true + true + low + 10000000 + 1 + 5.000000000000000e-5 + 5.000000000000000e-4 + 5.000000000000000e-1 + high + 100000 + + + + 1.201070000000000e1 + C.UPF + + + + + 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 + -1.700000000000000e0 1.700000000000000e0 1.700000000000000e0 + + + -3.400000000000000e0 0.000000000000000e0 3.400000000000000e0 + 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0000000000..7667a80035 --- /dev/null +++ b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/high/vc-md/pwscf.in @@ -0,0 +1,49 @@ +&CONTROL + calculation = 'vc-md' + verbosity = 'high' + restart_mode = 'from_scratch' + prefix = 'carbon_vc_md' + outdir = './tmp' + pseudo_dir = '/home/j1k/repositories/quantum_espresso/q-e-qe-7.6/pseudo' + tstress = .true. + tprnfor = .true. + nstep = 3 + dt = 5.0 +/ +&SYSTEM + ibrav = 0 + celldm(1) = 6.80 + nat = 2 + ntyp = 1 + ecutwfc = 25.0 + ecutrho = 100.0 + occupations = 'fixed' + nosym = .true. + noinv = .true. +/ +&ELECTRONS + conv_thr = 1.0d-8 + mixing_beta = 0.5 + diagonalization = 'david' +/ +&IONS + ion_dynamics = 'beeman' + ion_temperature = 'initial' + tempw = 300.0 +/ +&CELL + cell_dynamics = 'pr' + press = 0.0 + cell_dofree = 'all' +/ +ATOMIC_SPECIES + C 12.0107 C.UPF +ATOMIC_POSITIONS crystal + C 0.000 0.000 0.000 + C 0.255 0.245 0.250 +CELL_PARAMETERS alat + -0.500 0.000 0.500 + 0.000 0.500 0.500 + -0.500 0.500 0.000 +K_POINTS automatic + 2 2 2 0 0 0 diff --git a/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/high/vc-md/pwscf.out b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/high/vc-md/pwscf.out new file mode 100644 index 0000000000..fc44e15c8c --- /dev/null +++ b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/high/vc-md/pwscf.out @@ -0,0 +1,1057 @@ + + Program PWSCF v.7.0 starts on 27Aug2026 at 16: 5:41 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 1 processors + + MPI processes distributed on 1 nodes + 10731 MiB available memory on the printing compute node when the environment starts + + Reading input from pwscf.in + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + file C.UPF: wavefunction(s) 3d renormalized + + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + G-vector sticks info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Sum 163 163 55 1363 1363 283 + + Using Slab Decomposition + + + + bravais-lattice index = 0 + lattice parameter (alat) = 6.8000 a.u. + unit-cell volume = 78.6080 (a.u.)^3 + number of atoms/cell = 2 + number of atomic types = 1 + number of electrons = 8.00 + number of Kohn-Sham states= 4 + kinetic-energy cutoff = 25.0000 Ry + charge density cutoff = 100.0000 Ry + scf convergence threshold = 1.0E-08 + mixing beta = 0.5000 + number of iterations used = 8 plain mixing + energy convergence thresh.= 0.0E+00 + force convergence thresh. = 0.0E+00 + press convergence thresh. = 0.0E+00 + Exchange-correlation= SLA PZ NOGX NOGC + ( 1 1 0 0 0 0 0) + nstep = 3 + + + celldm(1)= 6.800000 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( -0.500000 0.000000 0.500000 ) + a(2) = ( 0.000000 0.500000 0.500000 ) + a(3) = ( -0.500000 0.500000 0.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -1.000000 -1.000000 1.000000 ) + b(2) = ( 1.000000 1.000000 1.000000 ) + b(3) = ( -1.000000 1.000000 -1.000000 ) + + + PseudoPot. # 1 for C read from file: + /home/j1k/repositories/quantum_espresso/q-e-qe-7.6/pseudo/C.UPF + MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53 + Pseudo is Norm-conserving, Zval = 4.0 + Generated by new atomic code, or converted to UPF format + Using radial grid of 461 points, 2 beta functions with: + l(1) = 0 + l(2) = 1 + + atomic species valence mass pseudopotential + C 4.00 12.01070 C ( 1.00) + + cell mass = 1.82541 AMU + + No symmetry found + + + s frac. trans. + + isym = 1 identity + + cryst. s( 1) = ( 1 0 0 ) + ( 0 1 0 ) + ( 0 0 1 ) + + cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + Cartesian axes + + site n. atom positions (alat units) + 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 C tau( 2) = ( -0.2525000 0.2475000 0.2500000 ) + + Crystallographic axes + + site n. atom positions (cryst. coord.) + 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 C tau( 2) = ( 0.2550000 0.2450000 0.2500000 ) + + number of k points= 8 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 + k( 2) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.2500000 + k( 3) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000 + k( 4) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.2500000 + k( 5) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.2500000 + k( 6) = ( 1.0000000 0.0000000 0.0000000), wk = 0.2500000 + k( 7) = ( 0.0000000 0.0000000 -1.0000000), wk = 0.2500000 + k( 8) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.2500000 + + cryst. coord. + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 + k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.2500000 + k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 + k( 4) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.2500000 + k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000 + k( 6) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.2500000 + k( 7) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000 + k( 8) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000 + + Dense grid: 1363 G-vectors FFT dimensions: ( 15, 15, 15) + + Dynamical RAM for wfc: 0.01 MB + + Dynamical RAM for wfc (w. buffer): 0.09 MB + + Dynamical RAM for str. fact: 0.02 MB + + Dynamical RAM for local pot: 0.00 MB + + Dynamical RAM for nlocal pot: 0.02 MB + + Dynamical RAM for qrad: 0.14 MB + + Dynamical RAM for rho,v,vnew: 0.14 MB + + Dynamical RAM for rhoin: 0.05 MB + + Dynamical RAM for rho*nmix: 0.33 MB + + Dynamical RAM for G-vectors: 0.09 MB + + Dynamical RAM for h,s,v(r/c): 0.00 MB + + Dynamical RAM for : 0.00 MB + + Dynamical RAM for psi: 0.02 MB + + Dynamical RAM for hpsi: 0.02 MB + + Dynamical RAM for wfcinit/wfcrot: 0.10 MB + + Estimated static dynamical RAM per process > 0.72 MB + + Estimated max dynamical RAM per process > 1.15 MB + + Initial potential from superposition of free atoms + + starting charge 7.9999, renormalised to 8.0000 + Starting wfcs are 18 randomized atomic wfcs + + total cpu time spent up to now is 0.2 secs + + per-process dynamical memory: 7.6 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 41 MiB given to the printing process from OS + 7 MiB allocation reported by mallinfo(arena+hblkhd) + 10733 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.00E-02, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.2 secs + + total energy = -22.40342833 Ry + estimated scf accuracy < 0.14365371 Ry + + iteration # 2 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 41 MiB given to the printing process from OS + 7 MiB allocation reported by mallinfo(arena+hblkhd) + 10733 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.80E-03, avg # of iterations = 1.0 + + total cpu time spent up to now is 0.2 secs + + total energy = -22.39787517 Ry + estimated scf accuracy < 0.02401280 Ry + + iteration # 3 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 41 MiB given to the printing process from OS + 7 MiB allocation reported by mallinfo(arena+hblkhd) + 10733 MiB available memory on the node where the printing process lives +------------------ + ethr = 3.00E-04, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.2 secs + + total energy = -22.39991406 Ry + estimated scf accuracy < 0.00024792 Ry + + iteration # 4 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 41 MiB given to the printing process from OS + 7 MiB allocation reported by mallinfo(arena+hblkhd) + 10733 MiB available memory on the node where the printing process lives +------------------ + ethr = 3.10E-06, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.2 secs + + total energy = -22.39994362 Ry + estimated scf accuracy < 0.00001147 Ry + + iteration # 5 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 41 MiB given to the printing process from OS + 8 MiB allocation reported by mallinfo(arena+hblkhd) + 10729 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.43E-07, avg # of iterations = 2.2 + + total cpu time spent up to now is 0.2 secs + + total energy = -22.39994521 Ry + estimated scf accuracy < 0.00000008 Ry + + iteration # 6 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 41 MiB given to the printing process from OS + 8 MiB allocation reported by mallinfo(arena+hblkhd) + 10727 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.05E-09, avg # of iterations = 4.2 + + total cpu time spent up to now is 0.2 secs + + total energy = -22.39994530 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 7 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 41 MiB given to the printing process from OS + 8 MiB allocation reported by mallinfo(arena+hblkhd) + 10727 MiB available memory on the node where the printing process lives +------------------ + ethr = 3.94E-10, avg # of iterations = 2.1 + + total cpu time spent up to now is 0.2 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev): + + -8.2473 13.2757 13.4746 13.6718 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5000-0.5000 0.5000 ( 168 PWs) bands (ev): + + -2.4925 -0.1193 10.6443 10.9003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.5000-0.5000-0.5000 ( 168 PWs) bands (ev): + + -2.5251 -0.0431 10.6724 10.8220 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000-1.0000 0.0000 ( 174 PWs) bands (ev): + + 0.3977 0.4781 7.0897 7.1778 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5000 0.5000-0.5000 ( 168 PWs) bands (ev): + + -2.4580 -0.1978 10.7226 10.8686 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 1.0000 0.0000 0.0000 ( 174 PWs) bands (ev): + + 0.3977 0.4781 7.0897 7.1778 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.0000-1.0000 ( 174 PWs) bands (ev): + + 0.4355 0.4389 7.1335 7.1367 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5000-0.5000-0.5000 ( 168 PWs) bands (ev): + + -2.4925 -0.1193 10.6443 10.9003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + highest occupied level (ev): 13.6718 + +! total energy = -22.39994531 Ry + estimated scf accuracy < 6.0E-09 Ry + + convergence has been achieved in 7 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.01883685 -0.01883605 0.00050412 + atom 2 type 1 force = 0.01883685 0.01883605 -0.00050412 + The non-local contrib. to forces + atom 1 type 1 force = -0.01704795 -0.01705275 0.00030821 + atom 2 type 1 force = 0.01705700 0.01705907 -0.00030377 + The ionic contribution to forces + atom 1 type 1 force = -0.02899032 -0.02899032 0.00132892 + atom 2 type 1 force = 0.02899032 0.02899032 -0.00132892 + The local contribution to forces + atom 1 type 1 force = 0.02719203 0.02721687 -0.00114051 + atom 2 type 1 force = -0.02722651 -0.02722029 0.00111628 + The core correction contribution to forces + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + The Hubbard contrib. to forces + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + The SCF correction term to forces + atom 1 type 1 force = 0.00000610 -0.00000887 0.00000268 + atom 2 type 1 force = 0.00001275 0.00000794 0.00000748 + + Total force = 0.037680 Total SCF correction = 0.000020 + + + Computing stress (Cartesian axis) and pressure + + total stress (Ry/bohr**3) (kbar) P= -916.12 + -0.00622887 0.00000296 -0.00011692 -916.30 0.44 -17.20 + 0.00000296 -0.00622890 -0.00011691 0.44 -916.30 -17.20 + -0.00011692 -0.00011691 -0.00622517 -17.20 -17.20 -915.75 + + kinetic stress (kbar) 20839.10 0.06 21.67 + 0.06 20839.10 21.67 + 21.67 21.67 20839.10 + + local stress (kbar) -3232.58 -0.98 220.82 + -0.98 -3232.59 220.82 + 220.82 220.82 -3235.28 + + nonloc. stress (kbar) 85.66 -0.04 -4.77 + -0.04 85.66 -4.77 + -4.77 -4.77 85.74 + + hartree stress (kbar) 1273.92 0.10 -33.51 + 0.10 1273.92 -33.51 + -33.51 -33.51 1274.22 + + exc-cor stress (kbar) -4068.85 0.00 0.00 + 0.00 -4068.85 0.00 + 0.00 0.00 -4068.85 + + corecor stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + ewald stress (kbar) -15813.54 1.29 -221.41 + 1.29 -15813.54 -221.41 + -221.41 -221.41 -15810.68 + + hubbard stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + DFT-D stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + XDM stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + dft-nl stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + TS-vdW stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + + 0.00 0.00 0.00 + + + Entering Dynamics; it = 1 time = 0.00000 pico-seconds + + new lattice vectors (alat unit) : + -0.499896356 0.000102502 0.499897584 + -0.000108417 0.499891311 0.499891669 + -0.499894175 0.499895045 0.000104683 + new unit-cell volume = 78.5334 (a.u.)^3 + new positions in cryst coord +C -0.000040456 -0.000497828 0.000565822 +C 0.255040456 0.245497828 0.249434178 + new positions in cart coord (alat unit) +C -0.000262573 0.000033987 -0.000269025 +C -0.252211103 0.247439283 0.250242539 + + Ekin = 0.00285013 Ry T = 0.0 K Etot = -22.39709518 + new unit-cell volume = 78.53339 a.u.^3 ( 11.63745 Ang^3 ) + density = 3.42760 g/cm^3 + +CELL_PARAMETERS (alat= 6.80000000) + -0.499896356 0.000102502 0.499897584 + -0.000108417 0.499891311 0.499891669 + -0.499894175 0.499895045 0.000104683 + +ATOMIC_POSITIONS (crystal) +C -0.0000404564 -0.0004978283 0.0005658219 +C 0.2550404564 0.2454978283 0.2494341781 + + + + Writing config-only to output data dir ./tmp/carbon_vc_md.save/ + NEW-OLD atomic charge density approx. for the potential + extrapolated charge 7.99240, renormalised to 8.00000 + + total cpu time spent up to now is 0.3 secs + + per-process dynamical memory: 8.3 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 43 MiB given to the printing process from OS + 8 MiB allocation reported by mallinfo(arena+hblkhd) + 10732 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.00E-06, avg # of iterations = 2.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 43 MiB given to the printing process from OS + 8 MiB allocation reported by mallinfo(arena+hblkhd) + 10732 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.43E-08, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.3 secs + + total energy = -22.40044915 Ry + estimated scf accuracy < 0.00000125 Ry + + iteration # 2 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 43 MiB given to the printing process from OS + 8 MiB allocation reported by mallinfo(arena+hblkhd) + 10732 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.56E-08, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.3 secs + + total energy = -22.40045038 Ry + estimated scf accuracy < 0.00000022 Ry + + iteration # 3 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 43 MiB given to the printing process from OS + 8 MiB allocation reported by mallinfo(arena+hblkhd) + 10731 MiB available memory on the node where the printing process lives +------------------ + ethr = 2.72E-09, avg # of iterations = 1.0 + + total cpu time spent up to now is 0.3 secs + + total energy = -22.40045038 Ry + estimated scf accuracy < 0.00000005 Ry + + iteration # 4 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 43 MiB given to the printing process from OS + 8 MiB allocation reported by mallinfo(arena+hblkhd) + 10731 MiB available memory on the node where the printing process lives +------------------ + ethr = 5.91E-10, avg # of iterations = 1.6 + + total cpu time spent up to now is 0.3 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev): + + -8.2431 13.2922 13.5191 13.6566 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5002-0.5002 0.5003 ( 168 PWs) bands (ev): + + -2.4888 -0.0961 10.6621 10.8957 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.5003-0.5002-0.5002 ( 168 PWs) bands (ev): + + -2.5073 -0.0523 10.6788 10.8498 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.0001-1.0003 0.0001 ( 174 PWs) bands (ev): + + 0.4079 0.4884 7.0966 7.1907 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5002 0.5003-0.5002 ( 168 PWs) bands (ev): + + -2.4464 -0.1932 10.7559 10.8602 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 1.0003 0.0001 0.0001 ( 174 PWs) bands (ev): + + 0.4146 0.4812 7.1116 7.1767 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.0001 0.0001-1.0003 ( 174 PWs) bands (ev): + + 0.4362 0.4587 7.1388 7.1511 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5001-0.5001-0.5001 ( 168 PWs) bands (ev): + + -2.4869 -0.1137 10.6694 10.9068 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + highest occupied level (ev): 13.6566 + +! total energy = -22.40045038 Ry + estimated scf accuracy < 6.5E-10 Ry + + convergence has been achieved in 4 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.01512090 -0.01934556 0.00458812 + atom 2 type 1 force = 0.01512090 0.01934556 -0.00458812 + The non-local contrib. to forces + atom 1 type 1 force = -0.01373037 -0.01737887 0.00414965 + atom 2 type 1 force = 0.01373553 0.01738126 -0.00414925 + The ionic contribution to forces + atom 1 type 1 force = -0.02459372 -0.02849220 0.00880826 + atom 2 type 1 force = 0.02459372 0.02849220 -0.00880826 + The local contribution to forces + atom 1 type 1 force = 0.02321079 0.02652451 -0.00836316 + atom 2 type 1 force = -0.02321217 -0.02652639 0.00836234 + The core correction contribution to forces + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + The Hubbard contrib. to forces + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + The SCF correction term to forces + atom 1 type 1 force = -0.00000558 0.00000151 -0.00000678 + atom 2 type 1 force = 0.00000584 -0.00000100 0.00000689 + + Total force = 0.035325 Total SCF correction = 0.000013 + + + Computing stress (Cartesian axis) and pressure + + total stress (Ry/bohr**3) (kbar) P= -912.36 + -0.00620210 0.00003817 -0.00011050 -912.36 5.61 -16.26 + 0.00003817 -0.00620396 -0.00010309 5.61 -912.63 -15.17 + -0.00011050 -0.00010309 -0.00620015 -16.26 -15.17 -912.07 + + kinetic stress (kbar) 20868.89 -3.15 23.77 + -3.15 20868.82 15.70 + 23.77 15.70 20868.84 + + local stress (kbar) -3232.36 -52.89 222.45 + -52.89 -3231.31 179.00 + 222.45 179.00 -3234.00 + + nonloc. stress (kbar) 82.90 0.85 -5.05 + 0.85 82.87 -3.61 + -5.05 -3.61 82.95 + + hartree stress (kbar) 1274.75 8.24 -33.46 + 8.24 1274.64 -27.37 + -33.46 -27.37 1274.95 + + exc-cor stress (kbar) -4073.67 0.00 0.00 + 0.00 -4073.67 0.00 + 0.00 0.00 -4073.67 + + corecor stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + ewald stress (kbar) -15832.87 52.56 -223.97 + 52.56 -15833.98 -178.88 + -223.97 -178.88 -15831.14 + + hubbard stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + DFT-D stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + XDM stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + dft-nl stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + TS-vdW stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + + 0.00 0.00 0.00 + + + Entering Dynamics; it = 2 time = 0.00024 pico-seconds + + new lattice vectors (alat unit) : + -0.499638510 0.000357450 0.499642012 + -0.000377133 0.499621436 0.499622329 + -0.499629594 0.499632203 0.000366366 + new unit-cell volume = 78.3477 (a.u.)^3 + new positions in cryst coord +C -0.000067843 -0.001006463 0.001129509 +C 0.255067843 0.246006463 0.248870491 + new positions in cart coord (alat unit) +C -0.000530060 0.000061464 -0.000536335 +C -0.251877556 0.247344988 0.250444110 + + Ekin = 0.00337754 Ry T = 118.5 K Etot = -22.39707284 + new unit-cell volume = 78.34768 a.u.^3 ( 11.60993 Ang^3 ) + density = 3.43572 g/cm^3 + +CELL_PARAMETERS (alat= 6.80000000) + -0.499638510 0.000357450 0.499642012 + -0.000377133 0.499621436 0.499622329 + -0.499629594 0.499632203 0.000366366 + +ATOMIC_POSITIONS (crystal) +C -0.0000678425 -0.0010064635 0.0011295091 +C 0.2550678425 0.2460064635 0.2488704909 + + + + Writing config-only to output data dir ./tmp/carbon_vc_md.save/ + NEW-OLD atomic charge density approx. for the potential + extrapolated charge 7.98104, renormalised to 8.00000 + + total cpu time spent up to now is 0.4 secs + + per-process dynamical memory: 8.2 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 43 MiB given to the printing process from OS + 8 MiB allocation reported by mallinfo(arena+hblkhd) + 10731 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.00E-06, avg # of iterations = 2.1 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 43 MiB given to the printing process from OS + 8 MiB allocation reported by mallinfo(arena+hblkhd) + 10731 MiB available memory on the node where the printing process lives +------------------ + ethr = 4.85E-08, avg # of iterations = 1.2 + + total cpu time spent up to now is 0.4 secs + + total energy = -22.40160358 Ry + estimated scf accuracy < 0.00000399 Ry + + iteration # 2 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 43 MiB given to the printing process from OS + 8 MiB allocation reported by mallinfo(arena+hblkhd) + 10731 MiB available memory on the node where the printing process lives +------------------ + ethr = 4.98E-08, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.4 secs + + total energy = -22.40160927 Ry + estimated scf accuracy < 0.00000077 Ry + + iteration # 3 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 43 MiB given to the printing process from OS + 8 MiB allocation reported by mallinfo(arena+hblkhd) + 10731 MiB available memory on the node where the printing process lives +------------------ + ethr = 9.57E-09, avg # of iterations = 1.0 + + total cpu time spent up to now is 0.5 secs + + total energy = -22.40160918 Ry + estimated scf accuracy < 0.00000025 Ry + + iteration # 4 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 43 MiB given to the printing process from OS + 8 MiB allocation reported by mallinfo(arena+hblkhd) + 10733 MiB available memory on the node where the printing process lives +------------------ + ethr = 3.13E-09, avg # of iterations = 1.9 + + total cpu time spent up to now is 0.5 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev): + + -8.2324 13.3300 13.5779 13.6760 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5006-0.5005 0.5009 ( 168 PWs) bands (ev): + + -2.4682 -0.0640 10.6983 10.9098 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.5009-0.5006-0.5006 ( 168 PWs) bands (ev): + + -2.4724 -0.0530 10.7021 10.8979 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.0004-1.0011 0.0003 ( 174 PWs) bands (ev): + + 0.4356 0.5114 7.1161 7.2223 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5005 0.5009-0.5005 ( 168 PWs) bands (ev): + + -2.4184 -0.1790 10.8010 10.8775 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 1.0011 0.0004 0.0004 ( 174 PWs) bands (ev): + + 0.4453 0.5011 7.1519 7.1879 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.0004 0.0003-1.0011 ( 174 PWs) bands (ev): + + 0.4505 0.4954 7.1593 7.1811 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5002-0.5002-0.5002 ( 168 PWs) bands (ev): + + -2.4735 -0.0981 10.7130 10.9427 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + highest occupied level (ev): 13.6760 + +! total energy = -22.40160920 Ry + estimated scf accuracy < 3.0E-09 Ry + + convergence has been achieved in 4 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.01150624 -0.01957838 0.00884705 + atom 2 type 1 force = 0.01150624 0.01957838 -0.00884705 + The non-local contrib. to forces + atom 1 type 1 force = -0.01064966 -0.01730487 0.00829217 + atom 2 type 1 force = 0.01065956 0.01730736 -0.00828775 + The ionic contribution to forces + atom 1 type 1 force = -0.02218319 -0.02545999 0.01844867 + atom 2 type 1 force = 0.02218319 0.02545999 -0.01844867 + The local contribution to forces + atom 1 type 1 force = 0.02133740 0.02318783 -0.01788023 + atom 2 type 1 force = -0.02134071 -0.02318910 0.01787820 + The core correction contribution to forces + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + The Hubbard contrib. to forces + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + The SCF correction term to forces + atom 1 type 1 force = -0.00000748 -0.00000074 -0.00001239 + atom 2 type 1 force = 0.00000749 0.00000074 0.00001235 + + Total force = 0.034467 Total SCF correction = 0.000020 + + + Computing stress (Cartesian axis) and pressure + + total stress (Ry/bohr**3) (kbar) P= -902.87 + -0.00613633 0.00008940 -0.00008788 -902.69 13.15 -12.93 + 0.00008940 -0.00614004 -0.00010385 13.15 -903.23 -15.28 + -0.00008788 -0.00010385 -0.00613635 -12.93 -15.28 -902.69 + + kinetic stress (kbar) 20943.32 -4.13 28.07 + -4.13 20943.09 7.55 + 28.07 7.55 20943.21 + + local stress (kbar) -3230.58 -111.47 216.05 + -111.47 -3228.86 142.70 + 216.05 142.70 -3231.17 + + nonloc. stress (kbar) 75.94 1.52 -5.56 + 1.52 75.90 -2.23 + -5.56 -2.23 75.96 + + hartree stress (kbar) 1276.69 17.76 -31.76 + 17.76 1276.52 -22.44 + -31.76 -22.44 1276.77 + + exc-cor stress (kbar) -4085.73 0.00 0.00 + 0.00 -4085.73 0.00 + 0.00 0.00 -4085.73 + + corecor stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + ewald stress (kbar) -15882.32 109.47 -219.72 + 109.47 -15884.16 -140.86 + -219.72 -140.86 -15881.73 + + hubbard stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + DFT-D stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + XDM stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + dft-nl stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + TS-vdW stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + + 0.00 0.00 0.00 + + + Entering Dynamics; it = 3 time = 0.00048 pico-seconds + + new lattice vectors (alat unit) : + -0.499228850 0.000761679 0.499234862 + -0.000801920 0.499193401 0.499194620 + -0.499207354 0.499212146 0.000783175 + new unit-cell volume = 78.0530 (a.u.)^3 + new positions in cryst coord +C -0.000081862 -0.001524024 0.001689030 +C 0.255081862 0.246524024 0.248310970 + new positions in cart coord (alat unit) +C -0.000801086 0.000082339 -0.000800330 +C -0.251500580 0.247217309 0.250603696 + + Ekin = 0.00453835 Ry T = 138.9 K Etot = -22.39707085 + new unit-cell volume = 78.05297 a.u.^3 ( 11.56626 Ang^3 ) + density = 3.44869 g/cm^3 + +CELL_PARAMETERS (alat= 6.80000000) + -0.499228850 0.000761679 0.499234862 + -0.000801920 0.499193401 0.499194620 + -0.499207354 0.499212146 0.000783175 + +ATOMIC_POSITIONS (crystal) +C -0.0000818621 -0.0015240244 0.0016890298 +C 0.2550818621 0.2465240244 0.2483109702 + + + + Maximum number of iterations reached, stopping + + Writing all to output data dir ./tmp/carbon_vc_md.save/ + + init_run : 0.13s CPU 0.13s WALL ( 1 calls) + electrons : 0.15s CPU 0.17s WALL ( 3 calls) + update_pot : 0.05s CPU 0.05s WALL ( 2 calls) + forces : 0.04s CPU 0.04s WALL ( 3 calls) + stress : 0.07s CPU 0.07s WALL ( 3 calls) + + Called by init_run: + wfcinit : 0.02s CPU 0.03s WALL ( 1 calls) + wfcinit:atom : 0.00s CPU 0.00s WALL ( 8 calls) + wfcinit:wfcr : 0.02s CPU 0.02s WALL ( 8 calls) + potinit : 0.01s CPU 0.01s WALL ( 1 calls) + hinit0 : 0.09s CPU 0.09s WALL ( 1 calls) + + Called by electrons: + c_bands : 0.12s CPU 0.13s WALL ( 17 calls) + sum_band : 0.02s CPU 0.02s WALL ( 17 calls) + v_of_rho : 0.01s CPU 0.01s WALL ( 18 calls) + v_h : 0.00s CPU 0.00s WALL ( 18 calls) + v_xc : 0.00s CPU 0.00s WALL ( 18 calls) + mix_rho : 0.00s CPU 0.00s WALL ( 17 calls) + + Called by c_bands: + init_us_2 : 0.01s CPU 0.01s WALL ( 328 calls) + init_us_2:cp : 0.01s CPU 0.01s WALL ( 328 calls) + cegterg : 0.11s CPU 0.12s WALL ( 136 calls) + + Called by sum_band: + sum_band:wei : 0.00s CPU 0.00s WALL ( 17 calls) + sum_band:loo : 0.02s CPU 0.02s WALL ( 17 calls) + sum_band:buf : 0.00s CPU 0.00s WALL ( 136 calls) + sum_band:ini : 0.01s CPU 0.01s WALL ( 136 calls) + + Called by *egterg: + cdiaghg : 0.01s CPU 0.02s WALL ( 364 calls) + cegterg:over : 0.00s CPU 0.00s WALL ( 260 calls) + cegterg:upda : 0.00s CPU 0.00s WALL ( 260 calls) + cegterg:last : 0.00s CPU 0.00s WALL ( 250 calls) + h_psi : 0.10s CPU 0.10s WALL ( 404 calls) + g_psi : 0.00s CPU 0.00s WALL ( 260 calls) + + Called by h_psi: + h_psi:calbec : 0.00s CPU 0.01s WALL ( 404 calls) + vloc_psi : 0.08s CPU 0.09s WALL ( 404 calls) + add_vuspsi : 0.00s CPU 0.00s WALL ( 404 calls) + + General routines + calbec : 0.00s CPU 0.01s WALL ( 524 calls) + fft : 0.02s CPU 0.02s WALL ( 70 calls) + ffts : 0.00s CPU 0.00s WALL ( 17 calls) + fftw : 0.07s CPU 0.08s WALL ( 3642 calls) + + Parallel routines + + PWSCF : 0.49s CPU 0.52s WALL + + + This run was terminated on: 16: 5:42 27Aug2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL diff --git a/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/high/vc-md/tmp/carbon_vc_md.save/data-file-schema.xml b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/high/vc-md/tmp/carbon_vc_md.save/data-file-schema.xml new file mode 100644 index 0000000000..98af4477d6 --- /dev/null +++ b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/high/vc-md/tmp/carbon_vc_md.save/data-file-schema.xml @@ -0,0 +1,1016 @@ + + + + + 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diagonalization = 'david' +/ +&IONS + ion_dynamics = 'bfgs' +/ +&CELL + cell_dynamics = 'bfgs' + press = 0.0 + press_conv_thr = 0.5 + cell_dofree = 'all' +/ +ATOMIC_SPECIES + C 12.0107 C.UPF +ATOMIC_POSITIONS crystal + C 0.000 0.000 0.000 + C 0.255 0.245 0.250 +CELL_PARAMETERS alat + -0.500 0.000 0.500 + 0.000 0.500 0.500 + -0.500 0.500 0.000 +K_POINTS automatic + 2 2 2 0 0 0 diff --git a/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/high/vc-relax/pwscf.out b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/high/vc-relax/pwscf.out new file mode 100644 index 0000000000..5442cca815 --- /dev/null +++ b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/high/vc-relax/pwscf.out @@ -0,0 +1,1188 @@ + + Program PWSCF v.7.0 starts on 27Aug2026 at 16: 5:38 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 1 processors + + MPI processes distributed on 1 nodes + 10760 MiB available memory on the printing compute node when the environment starts + + Reading input from pwscf.in + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + file C.UPF: wavefunction(s) 3d renormalized + Message from routine setup: + using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead + + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + G-vector sticks info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Sum 163 163 55 1363 1363 283 + + Using Slab Decomposition + + + + bravais-lattice index = 0 + lattice parameter (alat) = 6.8000 a.u. + unit-cell volume = 78.6080 (a.u.)^3 + number of atoms/cell = 2 + number of atomic types = 1 + number of electrons = 8.00 + number of Kohn-Sham states= 4 + kinetic-energy cutoff = 25.0000 Ry + charge density cutoff = 100.0000 Ry + scf convergence threshold = 1.0E-08 + mixing beta = 0.5000 + number of iterations used = 8 plain mixing + energy convergence thresh.= 1.0E-04 + force convergence thresh. = 1.0E-03 + press convergence thresh. = 5.0E-01 + Exchange-correlation= SLA PZ NOGX NOGC + ( 1 1 0 0 0 0 0) + nstep = 3 + + + celldm(1)= 6.800000 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( -0.500000 0.000000 0.500000 ) + a(2) = ( 0.000000 0.500000 0.500000 ) + a(3) = ( -0.500000 0.500000 0.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -1.000000 -1.000000 1.000000 ) + b(2) = ( 1.000000 1.000000 1.000000 ) + b(3) = ( -1.000000 1.000000 -1.000000 ) + + + PseudoPot. # 1 for C read from file: + /home/j1k/repositories/quantum_espresso/q-e-qe-7.6/pseudo/C.UPF + MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53 + Pseudo is Norm-conserving, Zval = 4.0 + Generated by new atomic code, or converted to UPF format + Using radial grid of 461 points, 2 beta functions with: + l(1) = 0 + l(2) = 1 + + atomic species valence mass pseudopotential + C 4.00 12.01070 C ( 1.00) + + 2 Sym. Ops. (no inversion) found + + + s frac. trans. + + isym = 1 identity + + cryst. s( 1) = ( 1 0 0 ) + ( 0 1 0 ) + ( 0 0 1 ) + + cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 2 inv. 180 deg rotation - cart. axis [1,-1,0] + + cryst. s( 2) = ( 1 0 -1 ) + ( 0 1 -1 ) + ( 0 0 -1 ) + + cart. s( 2) = ( 0.0000000 1.0000000 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + Cartesian axes + + site n. atom positions (alat units) + 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 C tau( 2) = ( -0.2525000 0.2475000 0.2500000 ) + + Crystallographic axes + + site n. atom positions (cryst. coord.) + 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 C tau( 2) = ( 0.2550000 0.2450000 0.2500000 ) + + number of k points= 6 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 + k( 2) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.5000000 + k( 3) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.5000000 + k( 4) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000 + k( 5) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.2500000 + k( 6) = ( 0.0000000 0.0000000 -1.0000000), wk = 0.2500000 + + cryst. coord. + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 + k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.5000000 + k( 3) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.5000000 + k( 4) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 + k( 5) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000 + k( 6) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000 + + Dense grid: 1363 G-vectors FFT dimensions: ( 15, 15, 15) + + Dynamical RAM for wfc: 0.01 MB + + Dynamical RAM for wfc (w. buffer): 0.07 MB + + Dynamical RAM for str. fact: 0.02 MB + + Dynamical RAM for local pot: 0.00 MB + + Dynamical RAM for nlocal pot: 0.02 MB + + Dynamical RAM for qrad: 0.14 MB + + Dynamical RAM for rho,v,vnew: 0.14 MB + + Dynamical RAM for rhoin: 0.05 MB + + Dynamical RAM for rho*nmix: 0.33 MB + + Dynamical RAM for G-vectors: 0.09 MB + + Dynamical RAM for h,s,v(r/c): 0.00 MB + + Dynamical RAM for : 0.00 MB + + Dynamical RAM for psi: 0.02 MB + + Dynamical RAM for hpsi: 0.02 MB + + Dynamical RAM for wfcinit/wfcrot: 0.10 MB + + Estimated static dynamical RAM per process > 0.69 MB + + Estimated max dynamical RAM per process > 1.13 MB + + Initial potential from superposition of free atoms + + starting charge 7.9999, renormalised to 8.0000 + Starting wfcs are 18 randomized atomic wfcs + + total cpu time spent up to now is 0.1 secs + + per-process dynamical memory: 7.8 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 40 MiB given to the printing process from OS + 7 MiB allocation reported by mallinfo(arena+hblkhd) + 10739 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.00E-02, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.2 secs + + total energy = -22.40342382 Ry + estimated scf accuracy < 0.14362724 Ry + + iteration # 2 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 41 MiB given to the printing process from OS + 8 MiB allocation reported by mallinfo(arena+hblkhd) + 10739 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.80E-03, avg # of iterations = 1.0 + + total cpu time spent up to now is 0.2 secs + + total energy = -22.39786846 Ry + estimated scf accuracy < 0.02401524 Ry + + iteration # 3 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 41 MiB given to the printing process from OS + 8 MiB allocation reported by mallinfo(arena+hblkhd) + 10739 MiB available memory on the node where the printing process lives +------------------ + ethr = 3.00E-04, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.2 secs + + total energy = -22.39991366 Ry + estimated scf accuracy < 0.00024893 Ry + + iteration # 4 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 41 MiB given to the printing process from OS + 8 MiB allocation reported by mallinfo(arena+hblkhd) + 10739 MiB available memory on the node where the printing process lives +------------------ + ethr = 3.11E-06, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.2 secs + + total energy = -22.39994361 Ry + estimated scf accuracy < 0.00001169 Ry + + iteration # 5 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 41 MiB given to the printing process from OS + 8 MiB allocation reported by mallinfo(arena+hblkhd) + 10739 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.46E-07, avg # of iterations = 2.3 + + total cpu time spent up to now is 0.2 secs + + total energy = -22.39994521 Ry + estimated scf accuracy < 0.00000005 Ry + + iteration # 6 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 41 MiB given to the printing process from OS + 8 MiB allocation reported by mallinfo(arena+hblkhd) + 10739 MiB available memory on the node where the printing process lives +------------------ + ethr = 6.36E-10, avg # of iterations = 4.8 + + total cpu time spent up to now is 0.2 secs + + total energy = -22.39994531 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 7 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 41 MiB given to the printing process from OS + 8 MiB allocation reported by mallinfo(arena+hblkhd) + 10736 MiB available memory on the node where the printing process lives +------------------ + ethr = 3.65E-10, avg # of iterations = 1.7 + + total cpu time spent up to now is 0.2 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev): + + -8.2473 13.2758 13.4747 13.6718 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5000-0.5000 0.5000 ( 168 PWs) bands (ev): + + -2.4925 -0.1193 10.6443 10.9003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000-1.0000 0.0000 ( 174 PWs) bands (ev): + + 0.3977 0.4781 7.0897 7.1778 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.5000-0.5000-0.5000 ( 168 PWs) bands (ev): + + -2.5251 -0.0431 10.6724 10.8220 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5000 0.5000-0.5000 ( 168 PWs) bands (ev): + + -2.4580 -0.1978 10.7226 10.8686 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.0000-1.0000 ( 174 PWs) bands (ev): + + 0.4356 0.4390 7.1336 7.1367 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + highest occupied level (ev): 13.6718 + +! total energy = -22.39994531 Ry + estimated scf accuracy < 5.6E-09 Ry + + The total energy is the sum of the following terms: + one-electron contribution = 7.97826174 Ry + hartree contribution = 2.04237621 Ry + xc contribution = -7.07143819 Ry + ewald contribution = -25.34914506 Ry + + convergence has been achieved in 7 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.01883611 -0.01883611 0.00050239 + atom 2 type 1 force = 0.01883611 0.01883611 -0.00050239 + The non-local contrib. to forces + atom 1 type 1 force = -0.01704641 -0.01704641 0.00030430 + atom 2 type 1 force = 0.01705806 0.01705806 -0.00030499 + The ionic contribution to forces + atom 1 type 1 force = -0.02899032 -0.02899032 0.00132892 + atom 2 type 1 force = 0.02899032 0.02899032 -0.00132892 + The local contribution to forces + atom 1 type 1 force = 0.02719929 0.02719929 -0.00113383 + atom 2 type 1 force = -0.02721645 -0.02721645 0.00112666 + The core correction contribution to forces + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + The Hubbard contrib. to forces + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + The SCF correction term to forces + atom 1 type 1 force = 0.00000149 0.00000149 0.00000254 + atom 2 type 1 force = 0.00000434 0.00000434 0.00000439 + + Total force = 0.037679 Total SCF correction = 0.000008 + + + Computing stress (Cartesian axis) and pressure + + total stress (Ry/bohr**3) (kbar) P= -916.13 + -0.00622896 0.00000290 -0.00011693 -916.31 0.43 -17.20 + 0.00000290 -0.00622896 -0.00011693 0.43 -916.31 -17.20 + -0.00011693 -0.00011693 -0.00622522 -17.20 -17.20 -915.76 + + kinetic stress (kbar) 20839.10 0.06 21.67 + 0.06 20839.10 21.67 + 21.67 21.67 20839.10 + + local stress (kbar) -3232.59 -0.99 220.82 + -0.99 -3232.59 220.82 + 220.82 220.82 -3235.28 + + nonloc. stress (kbar) 85.65 -0.04 -4.77 + -0.04 85.65 -4.77 + -4.77 -4.77 85.73 + + hartree stress (kbar) 1273.92 0.10 -33.51 + 0.10 1273.92 -33.51 + -33.51 -33.51 1274.22 + + exc-cor stress (kbar) -4068.85 0.00 0.00 + 0.00 -4068.85 0.00 + 0.00 0.00 -4068.85 + + corecor stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + ewald stress (kbar) -15813.54 1.29 -221.41 + 1.29 -15813.54 -221.41 + -221.41 -221.41 -15810.68 + + hubbard stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + DFT-D stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + XDM stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + dft-nl stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + TS-vdW stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + + 0.00 0.00 0.00 + + + BFGS Geometry Optimization + Energy error = 0.0E+00 Ry + Gradient error = 1.9E-02 Ry/Bohr + Cell gradient error = 9.2E+02 kbar + + number of scf cycles = 1 + number of bfgs steps = 0 + + enthalpy new = -22.3999453064 Ry + + new trust radius = 0.2761820407 bohr + new conv_thr = 0.0000000100 Ry + + new unit-cell volume = 47.31052 a.u.^3 ( 7.01070 Ang^3 ) + density = 5.68966 g/cm^3 + +CELL_PARAMETERS (alat= 6.80000000) + -0.423599588 -0.001497802 0.423646303 + -0.001425361 0.420676425 0.420723140 + -0.422101786 0.422101786 0.000000000 + +ATOMIC_POSITIONS (crystal) +C 0.0056139125 -0.0054661495 -0.0000738815 +C 0.2493860875 0.2504661495 0.2500738815 + + + + Writing config-only to output data dir ./tmp/carbon_vc_relax.save/ + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 6.829E-02 0.000E+00 + extrapolated charge 2.70778, renormalised to 8.00000 + + total cpu time spent up to now is 0.3 secs + + per-process dynamical memory: 8.4 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 43 MiB given to the printing process from OS + 8 MiB allocation reported by mallinfo(arena+hblkhd) + 10734 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.00E-06, avg # of iterations = 6.2 + + negative rho (up, down): 1.303E-02 0.000E+00 + + total cpu time spent up to now is 0.3 secs + + total energy = -22.03157920 Ry + estimated scf accuracy < 0.92224858 Ry + + iteration # 2 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 43 MiB given to the printing process from OS + 8 MiB allocation reported by mallinfo(arena+hblkhd) + 10738 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.00E-02, avg # of iterations = 2.0 + + negative rho (up, down): 7.842E-05 0.000E+00 + + total cpu time spent up to now is 0.3 secs + + total energy = -22.21640100 Ry + estimated scf accuracy < 0.11242645 Ry + + iteration # 3 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 43 MiB given to the printing process from OS + 8 MiB allocation reported by mallinfo(arena+hblkhd) + 10738 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.41E-03, avg # of iterations = 1.0 + + total cpu time spent up to now is 0.3 secs + + total energy = -22.21714259 Ry + estimated scf accuracy < 0.01077848 Ry + + iteration # 4 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 43 MiB given to the printing process from OS + 8 MiB allocation reported by mallinfo(arena+hblkhd) + 10738 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.35E-04, avg # of iterations = 1.0 + + total cpu time spent up to now is 0.3 secs + + total energy = -22.21732492 Ry + estimated scf accuracy < 0.00012357 Ry + + iteration # 5 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 43 MiB given to the printing process from OS + 8 MiB allocation reported by mallinfo(arena+hblkhd) + 10738 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.54E-06, avg # of iterations = 2.2 + + total cpu time spent up to now is 0.3 secs + + total energy = -22.21734753 Ry + estimated scf accuracy < 0.00000236 Ry + + iteration # 6 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 43 MiB given to the printing process from OS + 8 MiB allocation reported by mallinfo(arena+hblkhd) + 10738 MiB available memory on the node where the printing process lives +------------------ + ethr = 2.94E-08, avg # of iterations = 2.5 + + total cpu time spent up to now is 0.3 secs + + total energy = -22.21734818 Ry + estimated scf accuracy < 0.00000030 Ry + + iteration # 7 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 43 MiB given to the printing process from OS + 8 MiB allocation reported by mallinfo(arena+hblkhd) + 10738 MiB available memory on the node where the printing process lives +------------------ + ethr = 3.70E-09, avg # of iterations = 3.0 + + total cpu time spent up to now is 0.3 secs + + total energy = -22.21734820 Ry + estimated scf accuracy < 0.00000076 Ry + + iteration # 8 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 43 MiB given to the printing process from OS + 8 MiB allocation reported by mallinfo(arena+hblkhd) + 10738 MiB available memory on the node where the printing process lives +------------------ + ethr = 3.70E-09, avg # of iterations = 2.2 + + total cpu time spent up to now is 0.3 secs + + total energy = -22.21734824 Ry + estimated scf accuracy < 0.00000006 Ry + + iteration # 9 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 43 MiB given to the printing process from OS + 8 MiB allocation reported by mallinfo(arena+hblkhd) + 10738 MiB available memory on the node where the printing process lives +------------------ + ethr = 6.97E-10, avg # of iterations = 3.2 + + total cpu time spent up to now is 0.3 secs + + total energy = -22.21734827 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 10 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 43 MiB given to the printing process from OS + 8 MiB allocation reported by mallinfo(arena+hblkhd) + 10738 MiB available memory on the node where the printing process lives +------------------ + ethr = 2.67E-10, avg # of iterations = 1.2 + + total cpu time spent up to now is 0.4 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev): + + -5.2442 23.5769 23.8556 24.1617 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5943-0.5902 0.5922 ( 168 PWs) bands (ev): + + 3.7692 4.1335 19.4189 19.8392 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0001-1.1845-0.0041 ( 174 PWs) bands (ev): + + 6.9053 6.9422 13.9493 14.0527 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.5942-0.5942-0.5963 ( 168 PWs) bands (ev): + + 3.7281 4.2807 19.4347 19.6829 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5901 0.5901-0.5881 ( 168 PWs) bands (ev): + + 3.8152 3.9812 19.5740 19.8105 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.0041-0.0041-1.1843 ( 174 PWs) bands (ev): + + 6.9151 6.9242 13.9996 14.0149 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + highest occupied level (ev): 24.1617 + +! total energy = -22.21734826 Ry + estimated scf accuracy < 3.8E-09 Ry + + The total energy is the sum of the following terms: + one-electron contribution = 14.16092300 Ry + hartree contribution = 1.66734465 Ry + xc contribution = -8.02494900 Ry + ewald contribution = -30.02066691 Ry + + convergence has been achieved in 10 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.06180616 0.06180616 -0.00019792 + atom 2 type 1 force = -0.06180616 -0.06180616 0.00019792 + The non-local contrib. to forces + atom 1 type 1 force = 0.04962292 0.04962292 -0.00094260 + atom 2 type 1 force = -0.04958077 -0.04958077 0.00093830 + The ionic contribution to forces + atom 1 type 1 force = 0.11686796 0.11686796 0.00017400 + atom 2 type 1 force = -0.11686796 -0.11686796 -0.00017400 + The local contribution to forces + atom 1 type 1 force = -0.10466612 -0.10466612 0.00057064 + atom 2 type 1 force = 0.10466098 0.10466098 -0.00056654 + The core correction contribution to forces + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + The Hubbard contrib. to forces + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + The SCF correction term to forces + atom 1 type 1 force = -0.00000112 -0.00000112 -0.00000089 + atom 2 type 1 force = -0.00000095 -0.00000095 -0.00000076 + + Total force = 0.123613 Total SCF correction = 0.000002 + + + Computing stress (Cartesian axis) and pressure + + total stress (Ry/bohr**3) (kbar) P= 4338.80 + 0.02949335 -0.00001480 0.00171486 4338.62 -2.18 252.27 + -0.00001480 0.02949335 0.00171486 -2.18 4338.62 252.27 + 0.00171486 0.00171486 0.02949698 252.27 252.27 4339.15 + + kinetic stress (kbar) 44788.27 1.81 88.04 + 1.81 44788.27 88.04 + 88.04 88.04 44784.28 + + local stress (kbar) -1191.42 37.20 -712.05 + 37.20 -1191.42 -712.05 + -712.05 -712.05 -1206.36 + + nonloc. stress (kbar) -2158.55 -0.41 -0.09 + -0.41 -2158.55 -0.09 + -0.09 -0.09 -2157.90 + + hartree stress (kbar) 1727.41 -6.50 103.96 + -6.50 1727.41 103.96 + 103.96 103.96 1729.53 + + exc-cor stress (kbar) -7706.58 0.00 0.00 + 0.00 -7706.58 0.00 + 0.00 0.00 -7706.58 + + corecor stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + ewald stress (kbar) -31120.51 -34.28 772.41 + -34.28 -31120.51 772.41 + 772.41 772.41 -31103.82 + + hubbard stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + DFT-D stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + XDM stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + dft-nl stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + TS-vdW stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + + 0.00 0.00 0.00 + + Energy error = 1.8E-01 Ry + Gradient error = 6.2E-02 Ry/Bohr + Cell gradient error = 4.3E+03 kbar + + number of scf cycles = 2 + number of bfgs steps = 1 + + enthalpy old = -22.3999453064 Ry + enthalpy new = -22.2173482638 Ry + + CASE: enthalpy _new > enthalpy _old + + new trust radius = 0.0707695799 bohr + new conv_thr = 0.0000000100 Ry + + new unit-cell volume = 68.80864 a.u.^3 ( 10.19639 Ang^3 ) + density = 3.91202 g/cm^3 + +CELL_PARAMETERS (alat= 6.80000000) + -0.478697939 -0.000417619 0.478710964 + -0.000397421 0.477882899 0.477895924 + -0.478280320 0.478280320 0.000000000 + +ATOMIC_POSITIONS (crystal) +C 0.0015652783 -0.0015240788 -0.0000205997 +C 0.2534347217 0.2465240788 0.2500205997 + + + + Writing config-only to output data dir ./tmp/carbon_vc_relax.save/ + NEW-OLD atomic charge density approx. for the potential + extrapolated charge 10.49945, renormalised to 8.00000 + + total cpu time spent up to now is 0.4 secs + + per-process dynamical memory: 8.2 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 43 MiB given to the printing process from OS + 7 MiB allocation reported by mallinfo(arena+hblkhd) + 10739 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.00E-06, avg # of iterations = 5.3 + + total cpu time spent up to now is 0.4 secs + + total energy = -22.37450098 Ry + estimated scf accuracy < 0.01002980 Ry + + iteration # 2 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 43 MiB given to the printing process from OS + 8 MiB allocation reported by mallinfo(arena+hblkhd) + 10739 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.25E-04, avg # of iterations = 3.0 + + total cpu time spent up to now is 0.4 secs + + total energy = -22.44557701 Ry + estimated scf accuracy < 0.01956889 Ry + + iteration # 3 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 43 MiB given to the printing process from OS + 8 MiB allocation reported by mallinfo(arena+hblkhd) + 10739 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.25E-04, avg # of iterations = 1.0 + + total cpu time spent up to now is 0.5 secs + + total energy = -22.43923807 Ry + estimated scf accuracy < 0.01085646 Ry + + iteration # 4 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 43 MiB given to the printing process from OS + 8 MiB allocation reported by mallinfo(arena+hblkhd) + 10738 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.25E-04, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.5 secs + + total energy = -22.44062523 Ry + estimated scf accuracy < 0.00013333 Ry + + iteration # 5 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 43 MiB given to the printing process from OS + 8 MiB allocation reported by mallinfo(arena+hblkhd) + 10738 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.67E-06, avg # of iterations = 1.7 + + total cpu time spent up to now is 0.5 secs + + total energy = -22.44058599 Ry + estimated scf accuracy < 0.00008505 Ry + + iteration # 6 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 43 MiB given to the printing process from OS + 8 MiB allocation reported by mallinfo(arena+hblkhd) + 10738 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.06E-06, avg # of iterations = 1.8 + + total cpu time spent up to now is 0.5 secs + + total energy = -22.44059205 Ry + estimated scf accuracy < 0.00000181 Ry + + iteration # 7 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 43 MiB given to the printing process from OS + 8 MiB allocation reported by mallinfo(arena+hblkhd) + 10738 MiB available memory on the node where the printing process lives +------------------ + ethr = 2.27E-08, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.5 secs + + total energy = -22.44059243 Ry + estimated scf accuracy < 0.00000018 Ry + + iteration # 8 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 43 MiB given to the printing process from OS + 8 MiB allocation reported by mallinfo(arena+hblkhd) + 10738 MiB available memory on the node where the printing process lives +------------------ + ethr = 2.26E-09, avg # of iterations = 1.0 + + total cpu time spent up to now is 0.5 secs + + total energy = -22.44059234 Ry + estimated scf accuracy < 0.00000015 Ry + + iteration # 9 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 43 MiB given to the printing process from OS + 8 MiB allocation reported by mallinfo(arena+hblkhd) + 10738 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.88E-09, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.5 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev): + + -7.6010 15.7069 15.7843 15.8681 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5232-0.5223 0.5227 ( 168 PWs) bands (ev): + + -1.0391 0.7778 12.6931 12.7875 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000-1.0454-0.0009 ( 174 PWs) bands (ev): + + 1.9301 1.9342 8.6253 8.6982 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.5231-0.5231-0.5236 ( 168 PWs) bands (ev): + + -1.0245 0.8037 12.6882 12.7407 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5222 0.5222-0.5218 ( 168 PWs) bands (ev): + + -1.0558 0.7538 12.7379 12.7943 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.0009-0.0009-1.0454 ( 174 PWs) bands (ev): + + 1.9311 1.9322 8.6619 8.6626 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + highest occupied level (ev): 15.8681 + +! total energy = -22.44059236 Ry + estimated scf accuracy < 4.3E-10 Ry + + The total energy is the sum of the following terms: + one-electron contribution = 9.42217134 Ry + hartree contribution = 1.94056750 Ry + xc contribution = -7.30324522 Ry + ewald contribution = -26.50008599 Ry + + convergence has been achieved in 9 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.00725136 -0.00725136 -0.00034893 + atom 2 type 1 force = 0.00725136 0.00725136 0.00034893 + The non-local contrib. to forces + atom 1 type 1 force = -0.00563535 -0.00563535 -0.00034807 + atom 2 type 1 force = 0.00564796 0.00564796 0.00034409 + The ionic contribution to forces + atom 1 type 1 force = 0.00086441 0.00086441 -0.00070056 + atom 2 type 1 force = -0.00086441 -0.00086441 0.00070056 + The local contribution to forces + atom 1 type 1 force = -0.00247734 -0.00247734 0.00069819 + atom 2 type 1 force = 0.00247347 0.00247347 -0.00069661 + The core correction contribution to forces + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + The Hubbard contrib. to forces + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + The SCF correction term to forces + atom 1 type 1 force = 0.00000131 0.00000131 0.00000033 + atom 2 type 1 force = -0.00000127 -0.00000127 -0.00000026 + + Total force = 0.014511 Total SCF correction = 0.000003 + + + Computing stress (Cartesian axis) and pressure + + total stress (Ry/bohr**3) (kbar) P= -225.01 + -0.00152917 -0.00000646 0.00003160 -224.95 -0.95 4.65 + -0.00000646 -0.00152917 0.00003160 -0.95 -224.95 4.65 + 0.00003160 0.00003160 -0.00153048 4.65 4.65 -225.14 + + kinetic stress (kbar) 25457.51 -0.14 23.21 + -0.14 25457.51 23.21 + 23.21 23.21 25457.16 + + local stress (kbar) -3024.14 4.72 55.51 + 4.72 -3024.14 55.51 + 55.51 55.51 -3025.24 + + nonloc. stress (kbar) -350.14 -0.05 -3.67 + -0.05 -350.14 -3.67 + -3.67 -3.67 -350.10 + + hartree stress (kbar) 1382.85 -0.73 -5.57 + -0.73 1382.85 -5.57 + -5.57 -5.57 1383.02 + + exc-cor stress (kbar) -4805.95 0.00 0.00 + 0.00 -4805.95 0.00 + 0.00 0.00 -4805.95 + + corecor stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + ewald stress (kbar) -18885.07 -4.75 -64.83 + -4.75 -18885.07 -64.83 + -64.83 -64.83 -18884.04 + + hubbard stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + DFT-D stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + XDM stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + dft-nl stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + TS-vdW stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + + 0.00 0.00 0.00 + + Energy error = 4.1E-02 Ry + Gradient error = 7.3E-03 Ry/Bohr + Cell gradient error = 2.3E+02 kbar + + number of scf cycles = 3 + number of bfgs steps = 1 + + enthalpy old = -22.3999453064 Ry + enthalpy new = -22.4405923590 Ry + + CASE: enthalpy _new < enthalpy _old + + new trust radius = 0.0221463754 bohr + + The maximum number of steps has been reached. + + End of BFGS Geometry Optimization + new unit-cell volume = 66.13411 a.u.^3 ( 9.80006 Ang^3 ) + density = 4.07023 g/cm^3 + +CELL_PARAMETERS (alat= 6.80000000) + -0.471674750 0.000438080 0.471659484 + 0.000253924 0.472366755 0.472351624 + -0.472112831 0.472112831 -0.000000000 + +ATOMIC_POSITIONS (crystal) +C 0.0029618955 -0.0030739067 0.0000560056 +C 0.2520381045 0.2480739067 0.2499439944 + + + + Writing config-only to output data dir ./tmp/carbon_vc_relax.save/ + NEW-OLD atomic charge density approx. for the potential + extrapolated charge 7.67648, renormalised to 8.00000 + + Writing all to output data dir ./tmp/carbon_vc_relax.save/ + + init_run : 0.11s CPU 0.11s WALL ( 1 calls) + electrons : 0.19s CPU 0.22s WALL ( 3 calls) + update_pot : 0.08s CPU 0.08s WALL ( 3 calls) + forces : 0.03s CPU 0.03s WALL ( 3 calls) + stress : 0.07s CPU 0.07s WALL ( 3 calls) + + Called by init_run: + wfcinit : 0.02s CPU 0.02s WALL ( 1 calls) + wfcinit:atom : 0.00s CPU 0.00s WALL ( 6 calls) + wfcinit:wfcr : 0.02s CPU 0.02s WALL ( 6 calls) + potinit : 0.01s CPU 0.01s WALL ( 1 calls) + hinit0 : 0.08s CPU 0.08s WALL ( 1 calls) + + Called by electrons: + c_bands : 0.14s CPU 0.16s WALL ( 26 calls) + sum_band : 0.02s CPU 0.03s WALL ( 26 calls) + v_of_rho : 0.01s CPU 0.01s WALL ( 30 calls) + v_h : 0.00s CPU 0.00s WALL ( 30 calls) + v_xc : 0.01s CPU 0.01s WALL ( 30 calls) + mix_rho : 0.00s CPU 0.01s WALL ( 26 calls) + + Called by c_bands: + init_us_2 : 0.01s CPU 0.01s WALL ( 354 calls) + init_us_2:cp : 0.01s CPU 0.01s WALL ( 354 calls) + cegterg : 0.13s CPU 0.15s WALL ( 156 calls) + + Called by sum_band: + sum_band:wei : 0.00s CPU 0.00s WALL ( 26 calls) + sum_band:loo : 0.02s CPU 0.02s WALL ( 26 calls) + sum_band:buf : 0.00s CPU 0.00s WALL ( 156 calls) + sum_band:ini : 0.01s CPU 0.01s WALL ( 156 calls) + + Called by *egterg: + cdiaghg : 0.02s CPU 0.02s WALL ( 504 calls) + cegterg:over : 0.00s CPU 0.01s WALL ( 360 calls) + cegterg:upda : 0.00s CPU 0.00s WALL ( 360 calls) + cegterg:last : 0.00s CPU 0.00s WALL ( 350 calls) + h_psi : 0.11s CPU 0.12s WALL ( 522 calls) + g_psi : 0.00s CPU 0.00s WALL ( 360 calls) + + Called by h_psi: + h_psi:calbec : 0.01s CPU 0.01s WALL ( 522 calls) + vloc_psi : 0.09s CPU 0.10s WALL ( 522 calls) + add_vuspsi : 0.00s CPU 0.00s WALL ( 522 calls) + + General routines + calbec : 0.01s CPU 0.01s WALL ( 612 calls) + fft : 0.03s CPU 0.03s WALL ( 105 calls) + ffts : 0.00s CPU 0.00s WALL ( 26 calls) + fftw : 0.08s CPU 0.09s WALL ( 4516 calls) + davcio : 0.00s CPU 0.00s WALL ( 6 calls) + + Parallel routines + + PWSCF : 0.54s CPU 0.58s WALL + + + This run was terminated on: 16: 5:39 27Aug2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= +STOP 3 diff --git a/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/high/vc-relax/tmp/carbon_vc_relax.save/data-file-schema.xml b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/high/vc-relax/tmp/carbon_vc_relax.save/data-file-schema.xml new file mode 100644 index 0000000000..55ec7d6b60 --- /dev/null +++ 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1.881122589111328e-4 + + + 7.735300000000001e-2 + 7.744407653808594e-2 + + + + diff --git a/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/low/bands/pwscf.in b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/low/bands/pwscf.in new file mode 100644 index 0000000000..d1a0a3578e --- /dev/null +++ b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/low/bands/pwscf.in @@ -0,0 +1,38 @@ +&CONTROL + calculation = 'bands' + verbosity = 'low' + restart_mode = 'from_scratch' + prefix = 'carbon' + outdir = './tmp' + pseudo_dir = '/home/j1k/repositories/quantum_espresso/q-e-qe-7.6/pseudo' + tstress = .true. + tprnfor = .true. +/ +&SYSTEM + ibrav = 2 + celldm(1) = 6.80 + nat = 2 + ntyp = 1 + ecutwfc = 25.0 + ecutrho = 100.0 + occupations = 'fixed' + nbnd = 8 +/ +&ELECTRONS + conv_thr = 1.0d-8 + mixing_beta = 0.5 + diagonalization = 'david' + startingpot = 'file' + startingwfc = 'atomic+random' +/ +ATOMIC_SPECIES + C 12.0107 C.UPF +ATOMIC_POSITIONS crystal + C 0.000 0.000 0.000 + C 0.250 0.250 0.250 +K_POINTS crystal_b + 4 + 0.000 0.000 0.000 8 + 0.000 0.500 0.500 8 + 0.500 0.500 0.500 8 + 0.000 0.000 0.000 1 diff --git a/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/low/bands/pwscf.out b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/low/bands/pwscf.out new file mode 100644 index 0000000000..7d64c9c185 --- /dev/null +++ b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/low/bands/pwscf.out @@ -0,0 +1,282 @@ + + Program PWSCF v.7.0 starts on 27Aug2026 at 16: 5:34 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 1 processors + + MPI processes distributed on 1 nodes + 10787 MiB available memory on the printing compute node when the environment starts + + Reading input from pwscf.in + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + + Atomic positions and unit cell read from directory: + ./tmp/carbon.save/ + Atomic positions from file used, from input discarded + + file C.UPF: wavefunction(s) 3d renormalized + + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + G-vector sticks info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Sum 163 163 55 1363 1363 283 + + Using Slab Decomposition + + + + bravais-lattice index = 2 + lattice parameter (alat) = 6.8000 a.u. + unit-cell volume = 78.6080 (a.u.)^3 + number of atoms/cell = 2 + number of atomic types = 1 + number of electrons = 8.00 + number of Kohn-Sham states= 8 + kinetic-energy cutoff = 25.0000 Ry + charge density cutoff = 100.0000 Ry + Exchange-correlation= SLA PZ NOGX NOGC + ( 1 1 0 0 0 0 0) + + celldm(1)= 6.800000 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( -0.500000 0.000000 0.500000 ) + a(2) = ( 0.000000 0.500000 0.500000 ) + a(3) = ( -0.500000 0.500000 0.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -1.000000 -1.000000 1.000000 ) + b(2) = ( 1.000000 1.000000 1.000000 ) + b(3) = ( -1.000000 1.000000 -1.000000 ) + + + PseudoPot. # 1 for C read from file: + /home/j1k/repositories/quantum_espresso/q-e-qe-7.6/pseudo/C.UPF + MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53 + Pseudo is Norm-conserving, Zval = 4.0 + Generated by new atomic code, or converted to UPF format + Using radial grid of 461 points, 2 beta functions with: + l(1) = 0 + l(2) = 1 + + atomic species valence mass pseudopotential + C 4.00 12.01070 C ( 1.00) + + 48 Sym. Ops., with inversion, found (24 have fractional translation) + + + + Cartesian axes + + site n. atom positions (alat units) + 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 C tau( 2) = ( -0.2500000 0.2500000 0.2500000 ) + + number of k points= 25 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0800000 + k( 2) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0800000 + k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0800000 + k( 4) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0800000 + k( 5) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0800000 + k( 6) = ( 0.0000000 0.6250000 0.0000000), wk = 0.0800000 + k( 7) = ( 0.0000000 0.7500000 0.0000000), wk = 0.0800000 + k( 8) = ( 0.0000000 0.8750000 0.0000000), wk = 0.0800000 + k( 9) = ( 0.0000000 1.0000000 0.0000000), wk = 0.0800000 + k( 10) = ( -0.0625000 0.9375000 0.0625000), wk = 0.0800000 + k( 11) = ( -0.1250000 0.8750000 0.1250000), wk = 0.0800000 + k( 12) = ( -0.1875000 0.8125000 0.1875000), wk = 0.0800000 + k( 13) = ( -0.2500000 0.7500000 0.2500000), wk = 0.0800000 + k( 14) = ( -0.3125000 0.6875000 0.3125000), wk = 0.0800000 + k( 15) = ( -0.3750000 0.6250000 0.3750000), wk = 0.0800000 + k( 16) = ( -0.4375000 0.5625000 0.4375000), wk = 0.0800000 + k( 17) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0800000 + k( 18) = ( -0.4375000 0.4375000 0.4375000), wk = 0.0800000 + k( 19) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0800000 + k( 20) = ( -0.3125000 0.3125000 0.3125000), wk = 0.0800000 + k( 21) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0800000 + k( 22) = ( -0.1875000 0.1875000 0.1875000), wk = 0.0800000 + k( 23) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0800000 + k( 24) = ( -0.0625000 0.0625000 0.0625000), wk = 0.0800000 + k( 25) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0800000 + + Dense grid: 1363 G-vectors FFT dimensions: ( 16, 16, 16) + + Estimated max dynamical RAM per process > 0.67 MB + + The potential is recalculated from file : + ./tmp/carbon.save/charge-density + + Starting wfcs are 18 randomized atomic wfcs + + Band Structure Calculation + Davidson diagonalization with overlap + + ethr = 1.25E-10, avg # of iterations = 13.2 + + total cpu time spent up to now is 0.5 secs + + End of band structure calculation + + k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev): + + -8.2471 13.4732 13.4732 13.4732 18.8447 18.8447 18.8447 25.5232 + + k = 0.0000 0.1250 0.0000 ( 169 PWs) bands (ev): + + -8.1009 12.9011 12.9011 13.0930 18.6944 19.5488 19.5488 25.6854 + + k = 0.0000 0.2500 0.0000 ( 165 PWs) bands (ev): + + -7.6630 11.7113 11.7113 12.1747 18.4123 21.1448 21.1448 25.7683 + + k = 0.0000 0.3750 0.0000 ( 165 PWs) bands (ev): + + -6.9528 10.4751 10.4751 10.6872 17.8760 22.9959 22.9959 24.7895 + + k = 0.0000 0.5000 0.0000 ( 165 PWs) bands (ev): + + -5.9511 8.8522 9.3293 9.3293 17.3995 22.8914 24.9783 24.9783 + + k = 0.0000 0.6250 0.0000 ( 170 PWs) bands (ev): + + -4.7077 6.7489 8.3891 8.3891 17.1303 20.9031 26.8694 26.8694 + + k = 0.0000 0.7500 0.0000 ( 170 PWs) bands (ev): + + -3.1868 4.6255 7.7045 7.7045 16.9622 19.3584 28.6079 28.6079 + + k = 0.0000 0.8750 0.0000 ( 162 PWs) bands (ev): + + -1.4333 2.5159 7.3397 7.3397 17.0704 18.2331 30.2389 30.2389 + + k = 0.0000 1.0000 0.0000 ( 174 PWs) bands (ev): + + 0.4384 0.4384 7.1335 7.1335 17.4489 17.4489 30.5877 30.5877 + + k =-0.0625 0.9375 0.0625 ( 168 PWs) bands (ev): + + -0.4247 1.4833 6.8282 7.2417 17.4411 18.1774 30.1990 30.3405 + + k =-0.1250 0.8750 0.1250 ( 168 PWs) bands (ev): + + -1.2108 2.5373 6.0636 7.5228 17.7304 19.7682 29.3113 29.3892 + + k =-0.1875 0.8125 0.1875 ( 168 PWs) bands (ev): + + -1.8071 3.0587 5.7319 7.9754 18.2337 21.9268 27.9069 28.0388 + + k =-0.2500 0.7500 0.2500 ( 171 PWs) bands (ev): + + -2.2218 2.4692 6.5797 8.5797 18.8671 24.3025 26.1489 26.4044 + + k =-0.3125 0.6875 0.3125 ( 166 PWs) bands (ev): + + -2.4415 1.5695 7.9449 9.2838 19.7408 24.5719 24.6682 26.6824 + + k =-0.3750 0.6250 0.3750 ( 166 PWs) bands (ev): + + -2.5354 0.7217 9.2732 10.0352 20.6064 23.0795 23.0995 28.2312 + + k =-0.4375 0.5625 0.4375 ( 166 PWs) bands (ev): + + -2.5171 0.1131 10.3705 10.5643 21.3136 21.9317 22.0405 28.5734 + + k =-0.5000 0.5000 0.5000 ( 168 PWs) bands (ev): + + -2.4917 -0.1196 10.7715 10.7715 21.3884 21.6516 21.6516 28.4985 + + k =-0.4375 0.4375 0.4375 ( 162 PWs) bands (ev): + + -3.2538 0.8618 10.8525 10.8525 21.3870 21.7456 21.7456 28.4943 + + k =-0.3750 0.3750 0.3750 ( 162 PWs) bands (ev): + + -4.4704 2.6230 11.0577 11.0577 21.3439 21.7083 21.7083 28.3517 + + k =-0.3125 0.3125 0.3125 ( 159 PWs) bands (ev): + + -5.5709 4.6625 11.3203 11.3203 21.2341 21.5435 21.5435 28.3291 + + k =-0.2500 0.2500 0.2500 ( 162 PWs) bands (ev): + + -6.5248 6.7818 11.7622 11.7622 21.0071 21.1678 21.1678 27.6361 + + k =-0.1875 0.1875 0.1875 ( 168 PWs) bands (ev): + + -7.2764 8.8668 12.2756 12.2756 20.4375 20.4375 20.6904 26.8199 + + k =-0.1250 0.1250 0.1250 ( 168 PWs) bands (ev): + + -7.8090 10.9924 12.8131 12.8131 19.7285 19.7285 20.0359 26.1112 + + k =-0.0625 0.0625 0.0625 ( 169 PWs) bands (ev): + + -8.1375 12.6978 13.2803 13.2803 19.1006 19.1006 19.2789 25.6706 + + k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev): + + -8.2471 13.4732 13.4732 13.4732 18.8447 18.8447 18.8447 25.5232 + + Writing all to output data dir ./tmp/carbon.save/ + + init_run : 0.06s CPU 0.06s WALL ( 1 calls) + electrons : 0.29s CPU 0.32s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) + potinit : 0.00s CPU 0.00s WALL ( 1 calls) + hinit0 : 0.05s CPU 0.05s WALL ( 1 calls) + + Called by electrons: + c_bands : 0.29s CPU 0.32s WALL ( 1 calls) + v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) + + Called by c_bands: + init_us_2 : 0.00s CPU 0.00s WALL ( 25 calls) + init_us_2:cp : 0.00s CPU 0.00s WALL ( 25 calls) + cegterg : 0.23s CPU 0.25s WALL ( 25 calls) + + Called by *egterg: + cdiaghg : 0.05s CPU 0.05s WALL ( 354 calls) + h_psi : 0.19s CPU 0.20s WALL ( 379 calls) + g_psi : 0.00s CPU 0.00s WALL ( 329 calls) + + Called by h_psi: + h_psi:calbec : 0.01s CPU 0.01s WALL ( 379 calls) + vloc_psi : 0.18s CPU 0.19s WALL ( 379 calls) + add_vuspsi : 0.00s CPU 0.00s WALL ( 379 calls) + + General routines + calbec : 0.00s CPU 0.00s WALL ( 379 calls) + fft : 0.03s CPU 0.03s WALL ( 3 calls) + fftw : 0.14s CPU 0.15s WALL ( 5092 calls) + davcio : 0.00s CPU 0.00s WALL ( 50 calls) + + Parallel routines + + PWSCF : 0.51s CPU 0.54s WALL + + + This run was terminated on: 16: 5:35 27Aug2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/low/bands/tmp/carbon.save/data-file-schema.xml b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/low/bands/tmp/carbon.save/data-file-schema.xml new file mode 100644 index 0000000000..72cafa0a9a --- /dev/null +++ b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/low/bands/tmp/carbon.save/data-file-schema.xml @@ -0,0 +1,1301 @@ + + + + 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+ + + 3.033000000000174e-3 + 3.254175186157227e-3 + + + 1.002699999999968e-2 + 1.095414161682129e-2 + + + 4.503499999999939e-2 + 4.865336418151855e-2 + + + 1.026600000000066e-2 + 1.099395751953125e-2 + + + 8.770000000000167e-4 + 1.536846160888672e-3 + + + 1.000000000028756e-6 + 9.536743164062500e-7 + + + + diff --git a/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/low/md/pwscf.in b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/low/md/pwscf.in new file mode 100644 index 0000000000..f8e1098574 --- /dev/null +++ b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/low/md/pwscf.in @@ -0,0 +1,40 @@ +&CONTROL + calculation = 'md' + verbosity = 'low' + restart_mode = 'from_scratch' + prefix = 'carbon_md' + outdir = './tmp' + pseudo_dir = '/home/j1k/repositories/quantum_espresso/q-e-qe-7.6/pseudo' + tstress = .true. + tprnfor = .true. + nstep = 3 + dt = 5.0 +/ +&SYSTEM + ibrav = 2 + celldm(1) = 6.80 + nat = 2 + ntyp = 1 + ecutwfc = 25.0 + ecutrho = 100.0 + occupations = 'fixed' + nosym = .true. + noinv = .true. +/ +&ELECTRONS + conv_thr = 1.0d-8 + mixing_beta = 0.5 + diagonalization = 'david' +/ +&IONS + ion_dynamics = 'verlet' + ion_temperature = 'initial' + tempw = 300.0 +/ +ATOMIC_SPECIES + C 12.0107 C.UPF +ATOMIC_POSITIONS crystal + C 0.000 0.000 0.000 + C 0.255 0.245 0.250 +K_POINTS automatic + 2 2 2 0 0 0 diff --git a/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/low/md/pwscf.out b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/low/md/pwscf.out new file mode 100644 index 0000000000..9c9ba70dc8 --- /dev/null +++ b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/low/md/pwscf.out @@ -0,0 +1,560 @@ + + Program PWSCF v.7.0 starts on 27Aug2026 at 16: 5:40 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 1 processors + + MPI processes distributed on 1 nodes + 10747 MiB available memory on the printing compute node when the environment starts + + Reading input from pwscf.in + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + file C.UPF: wavefunction(s) 3d renormalized + + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + G-vector sticks info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Sum 163 163 55 1363 1363 283 + + Using Slab Decomposition + + + + bravais-lattice index = 2 + lattice parameter (alat) = 6.8000 a.u. + unit-cell volume = 78.6080 (a.u.)^3 + number of atoms/cell = 2 + number of atomic types = 1 + number of electrons = 8.00 + number of Kohn-Sham states= 4 + kinetic-energy cutoff = 25.0000 Ry + charge density cutoff = 100.0000 Ry + scf convergence threshold = 1.0E-08 + mixing beta = 0.5000 + number of iterations used = 8 plain mixing + energy convergence thresh.= 0.0E+00 + force convergence thresh. = 0.0E+00 + Exchange-correlation= SLA PZ NOGX NOGC + ( 1 1 0 0 0 0 0) + nstep = 3 + + + celldm(1)= 6.800000 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( -0.500000 0.000000 0.500000 ) + a(2) = ( 0.000000 0.500000 0.500000 ) + a(3) = ( -0.500000 0.500000 0.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -1.000000 -1.000000 1.000000 ) + b(2) = ( 1.000000 1.000000 1.000000 ) + b(3) = ( -1.000000 1.000000 -1.000000 ) + + + PseudoPot. # 1 for C read from file: + /home/j1k/repositories/quantum_espresso/q-e-qe-7.6/pseudo/C.UPF + MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53 + Pseudo is Norm-conserving, Zval = 4.0 + Generated by new atomic code, or converted to UPF format + Using radial grid of 461 points, 2 beta functions with: + l(1) = 0 + l(2) = 1 + + atomic species valence mass pseudopotential + C 4.00 12.01070 C ( 1.00) + + No symmetry found + + + + Cartesian axes + + site n. atom positions (alat units) + 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 C tau( 2) = ( -0.2525000 0.2475000 0.2500000 ) + + number of k points= 8 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 + k( 2) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.2500000 + k( 3) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000 + k( 4) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.2500000 + k( 5) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.2500000 + k( 6) = ( 1.0000000 0.0000000 0.0000000), wk = 0.2500000 + k( 7) = ( 0.0000000 0.0000000 -1.0000000), wk = 0.2500000 + k( 8) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.2500000 + + Dense grid: 1363 G-vectors FFT dimensions: ( 15, 15, 15) + + Estimated max dynamical RAM per process > 1.08 MB + + Initial potential from superposition of free atoms + + starting charge 7.9999, renormalised to 8.0000 + Starting wfcs are 18 randomized atomic wfcs + + total cpu time spent up to now is 0.1 secs + + per-process dynamical memory: 7.6 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-02, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.1 secs + + total energy = -22.40342833 Ry + estimated scf accuracy < 0.14365371 Ry + + iteration # 2 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.80E-03, avg # of iterations = 1.0 + + total cpu time spent up to now is 0.1 secs + + total energy = -22.39787517 Ry + estimated scf accuracy < 0.02401280 Ry + + iteration # 3 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.00E-04, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.1 secs + + total energy = -22.39991406 Ry + estimated scf accuracy < 0.00024792 Ry + + iteration # 4 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.10E-06, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.2 secs + + total energy = -22.39994362 Ry + estimated scf accuracy < 0.00001147 Ry + + iteration # 5 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.43E-07, avg # of iterations = 2.2 + + total cpu time spent up to now is 0.2 secs + + total energy = -22.39994521 Ry + estimated scf accuracy < 0.00000008 Ry + + iteration # 6 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.05E-09, avg # of iterations = 4.2 + + total cpu time spent up to now is 0.2 secs + + total energy = -22.39994530 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 7 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.94E-10, avg # of iterations = 2.1 + + total cpu time spent up to now is 0.2 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev): + + -8.2473 13.2757 13.4746 13.6718 + + k = 0.5000-0.5000 0.5000 ( 168 PWs) bands (ev): + + -2.4925 -0.1193 10.6443 10.9003 + + k =-0.5000-0.5000-0.5000 ( 168 PWs) bands (ev): + + -2.5251 -0.0431 10.6724 10.8220 + + k = 0.0000-1.0000 0.0000 ( 174 PWs) bands (ev): + + 0.3977 0.4781 7.0897 7.1778 + + k = 0.5000 0.5000-0.5000 ( 168 PWs) bands (ev): + + -2.4580 -0.1978 10.7226 10.8686 + + k = 1.0000 0.0000 0.0000 ( 174 PWs) bands (ev): + + 0.3977 0.4781 7.0897 7.1778 + + k = 0.0000 0.0000-1.0000 ( 174 PWs) bands (ev): + + 0.4355 0.4389 7.1335 7.1367 + + k = 0.5000-0.5000-0.5000 ( 168 PWs) bands (ev): + + -2.4925 -0.1193 10.6443 10.9003 + + highest occupied level (ev): 13.6718 + +! total energy = -22.39994531 Ry + estimated scf accuracy < 6.0E-09 Ry + + convergence has been achieved in 7 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.01883685 -0.01883605 0.00050412 + atom 2 type 1 force = 0.01883685 0.01883605 -0.00050412 + + Total force = 0.037680 Total SCF correction = 0.000020 + + + Computing stress (Cartesian axis) and pressure + + total stress (Ry/bohr**3) (kbar) P= -916.12 + -0.00622887 0.00000296 -0.00011692 -916.30 0.44 -17.20 + 0.00000296 -0.00622890 -0.00011691 0.44 -916.30 -17.20 + -0.00011692 -0.00011691 -0.00622517 -17.20 -17.20 -915.75 + + + Molecular Dynamics Calculation + + Starting temperature = 300.00 K + + temperature is set once at start + + mass C = 12.01 + Time step = 5.00 a.u., 0.2419 femto-seconds + + Entering Dynamics: iteration = 1 + time = 0.0002 pico-seconds + + +ATOMIC_POSITIONS (crystal) +C 0.0000174191 -0.0001202740 -0.0004704059 +C 0.2549825809 0.2451202740 0.2504704059 + + + kinetic energy (Ekin) = 0.00285013 Ry + temperature = 300.00000000 K + Ekin + Etot (const) = -22.39709518 Ry + Ions kinetic stress = 3.56 (kbar) + 4.00 -5.09 -0.90 + -5.09 6.47 1.14 + -0.90 1.14 0.20 + + + + Linear momentum : 0.0000000000 0.0000000000 0.0000000000 + + Writing config-only to output data dir ./tmp/carbon_md.save/ + NEW-OLD atomic charge density approx. for the potential + + total cpu time spent up to now is 0.2 secs + + per-process dynamical memory: 8.2 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 2.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 7.80E-09, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.2 secs + + total energy = -22.39994885 Ry + estimated scf accuracy < 0.00000072 Ry + + iteration # 2 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.00E-09, avg # of iterations = 1.0 + + total cpu time spent up to now is 0.2 secs + + total energy = -22.39994886 Ry + estimated scf accuracy < 0.00000012 Ry + + iteration # 3 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.50E-09, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.2 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev): + + -8.2475 13.2739 13.4798 13.6678 + + k = 0.5000-0.5000 0.5000 ( 168 PWs) bands (ev): + + -2.4864 -0.1340 10.6513 10.9020 + + k =-0.5000-0.5000-0.5000 ( 168 PWs) bands (ev): + + -2.5237 -0.0468 10.6677 10.8287 + + k = 0.0000-1.0000 0.0000 ( 174 PWs) bands (ev): + + 0.4066 0.4684 7.1006 7.1677 + + k = 0.5000 0.5000-0.5000 ( 168 PWs) bands (ev): + + -2.4584 -0.1974 10.7224 10.8681 + + k = 1.0000 0.0000 0.0000 ( 174 PWs) bands (ev): + + 0.3906 0.4855 7.0811 7.1850 + + k = 0.0000 0.0000-1.0000 ( 174 PWs) bands (ev): + + 0.4339 0.4403 7.1345 7.1353 + + k = 0.5000-0.5000-0.5000 ( 168 PWs) bands (ev): + + -2.5002 -0.1019 10.6409 10.8921 + + highest occupied level (ev): 13.6678 + +! total energy = -22.39994888 Ry + estimated scf accuracy < 2.9E-09 Ry + + convergence has been achieved in 3 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.02226474 -0.01440954 0.00123015 + atom 2 type 1 force = 0.02226474 0.01440954 -0.00123015 + + Total force = 0.037546 Total SCF correction = 0.000045 + + + Computing stress (Cartesian axis) and pressure + + total stress (Ry/bohr**3) (kbar) P= -916.07 + -0.00623008 0.00000753 -0.00008911 -916.48 1.11 -13.11 + 0.00000753 -0.00622698 -0.00013851 1.11 -916.02 -20.38 + -0.00008911 -0.00013851 -0.00622483 -13.11 -20.38 -915.70 + + + Entering Dynamics: iteration = 2 + time = 0.0005 pico-seconds + + +ATOMIC_POSITIONS (crystal) +C 0.0000475681 -0.0002524515 -0.0009385869 +C 0.2549524319 0.2452524515 0.2509385869 + + + kinetic energy (Ekin) = 0.00285299 Ry + temperature = 300.30054909 K + Ekin + Etot (const) = -22.39709589 Ry + Ions kinetic stress = 3.56 (kbar) + 3.76 -5.03 -0.86 + -5.03 6.72 1.16 + -0.86 1.16 0.20 + + + + Linear momentum : -0.0000000000 0.0000000000 0.0000000000 + + Writing config-only to output data dir ./tmp/carbon_md.save/ + NEW-OLD atomic charge density approx. for the potential + + total cpu time spent up to now is 0.3 secs + + per-process dynamical memory: 8.0 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 2.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 7.82E-09, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.3 secs + + total energy = -22.39992654 Ry + estimated scf accuracy < 0.00000072 Ry + + iteration # 2 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.00E-09, avg # of iterations = 1.0 + + total cpu time spent up to now is 0.3 secs + + total energy = -22.39992691 Ry + estimated scf accuracy < 0.00000012 Ry + + iteration # 3 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.49E-09, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.3 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev): + + -8.2475 13.2657 13.4827 13.6732 + + k = 0.5000-0.5000 0.5000 ( 168 PWs) bands (ev): + + -2.4801 -0.1486 10.6563 10.9060 + + k =-0.5000-0.5000-0.5000 ( 168 PWs) bands (ev): + + -2.5221 -0.0508 10.6560 10.8433 + + k = 0.0000-1.0000 0.0000 ( 174 PWs) bands (ev): + + 0.4159 0.4585 7.1118 7.1575 + + k = 0.5000 0.5000-0.5000 ( 168 PWs) bands (ev): + + -2.4589 -0.1964 10.7134 10.8766 + + k = 1.0000 0.0000 0.0000 ( 174 PWs) bands (ev): + + 0.3837 0.4928 7.0729 7.1923 + + k = 0.0000 0.0000-1.0000 ( 174 PWs) bands (ev): + + 0.4325 0.4415 7.1325 7.1375 + + k = 0.5000-0.5000-0.5000 ( 168 PWs) bands (ev): + + -2.5078 -0.0844 10.6370 10.8847 + + highest occupied level (ev): 13.6732 + +! total energy = -22.39992692 Ry + estimated scf accuracy < 2.8E-09 Ry + + convergence has been achieved in 3 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.02556851 -0.00991696 0.00190286 + atom 2 type 1 force = 0.02556851 0.00991696 -0.00190286 + + Total force = 0.038877 Total SCF correction = 0.000044 + + + Computing stress (Cartesian axis) and pressure + + total stress (Ry/bohr**3) (kbar) P= -916.02 + -0.00623126 0.00001173 -0.00006122 -916.65 1.73 -9.01 + 0.00001173 -0.00622533 -0.00015902 1.73 -915.78 -23.39 + -0.00006122 -0.00015902 -0.00622434 -9.01 -23.39 -915.63 + + + Entering Dynamics: iteration = 3 + time = 0.0007 pico-seconds + + +ATOMIC_POSITIONS (crystal) +C 0.0000902736 -0.0003959074 -0.0014021505 +C 0.2549097264 0.2453959074 0.2514021505 + + + kinetic energy (Ekin) = 0.00283035 Ry + temperature = 297.91743932 K + Ekin + Etot (const) = -22.39709658 Ry + Ions kinetic stress = 3.53 (kbar) + 3.49 -4.91 -0.82 + -4.91 6.90 1.16 + -0.82 1.16 0.19 + + + + Linear momentum : -0.0000000000 0.0000000000 0.0000000000 + + The maximum number of steps has been reached. + + End of molecular dynamics calculation + + diffusion coefficients : + atom 1 D = 0.00000038 cm^2/s + atom 2 D = 0.00000038 cm^2/s + + < D > = 0.00000038 cm^2/s + + Writing all to output data dir ./tmp/carbon_md.save/ + + init_run : 0.08s CPU 0.08s WALL ( 1 calls) + electrons : 0.16s CPU 0.18s WALL ( 3 calls) + update_pot : 0.00s CPU 0.00s WALL ( 2 calls) + forces : 0.01s CPU 0.01s WALL ( 3 calls) + stress : 0.03s CPU 0.03s WALL ( 3 calls) + + Called by init_run: + wfcinit : 0.03s CPU 0.03s WALL ( 1 calls) + potinit : 0.00s CPU 0.00s WALL ( 1 calls) + hinit0 : 0.05s CPU 0.05s WALL ( 1 calls) + + Called by electrons: + c_bands : 0.13s CPU 0.14s WALL ( 15 calls) + sum_band : 0.02s CPU 0.02s WALL ( 15 calls) + v_of_rho : 0.01s CPU 0.01s WALL ( 16 calls) + mix_rho : 0.00s CPU 0.00s WALL ( 15 calls) + + Called by c_bands: + init_us_2 : 0.01s CPU 0.01s WALL ( 296 calls) + init_us_2:cp : 0.01s CPU 0.01s WALL ( 296 calls) + cegterg : 0.12s CPU 0.13s WALL ( 120 calls) + + Called by *egterg: + cdiaghg : 0.02s CPU 0.02s WALL ( 325 calls) + h_psi : 0.10s CPU 0.11s WALL ( 365 calls) + g_psi : 0.00s CPU 0.00s WALL ( 237 calls) + + Called by h_psi: + h_psi:calbec : 0.01s CPU 0.01s WALL ( 365 calls) + vloc_psi : 0.09s CPU 0.10s WALL ( 365 calls) + add_vuspsi : 0.00s CPU 0.00s WALL ( 365 calls) + + General routines + calbec : 0.01s CPU 0.01s WALL ( 485 calls) + fft : 0.03s CPU 0.03s WALL ( 64 calls) + ffts : 0.00s CPU 0.00s WALL ( 15 calls) + fftw : 0.08s CPU 0.08s WALL ( 3256 calls) + + Parallel routines + + PWSCF : 0.35s CPU 0.39s WALL + + + This run was terminated on: 16: 5:40 27Aug2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/low/md/tmp/carbon_md.save/data-file-schema.xml 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prefix = 'carbon' + outdir = './tmp' + pseudo_dir = '/home/j1k/repositories/quantum_espresso/q-e-qe-7.6/pseudo' + tstress = .true. + tprnfor = .true. +/ +&SYSTEM + ibrav = 2 + celldm(1) = 6.80 + nat = 2 + ntyp = 1 + ecutwfc = 25.0 + ecutrho = 100.0 + occupations = 'fixed' + nbnd = 8 +/ +&ELECTRONS + conv_thr = 1.0d-8 + mixing_beta = 0.5 + diagonalization = 'david' + startingpot = 'file' + startingwfc = 'atomic+random' +/ +ATOMIC_SPECIES + C 12.0107 C.UPF +ATOMIC_POSITIONS crystal + C 0.000 0.000 0.000 + C 0.250 0.250 0.250 +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/low/nscf/pwscf.out b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/low/nscf/pwscf.out new file mode 100644 index 0000000000..ee0ca318ce --- /dev/null +++ b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/low/nscf/pwscf.out @@ -0,0 +1,179 @@ + + Program PWSCF v.7.0 starts on 27Aug2026 at 16: 5:33 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 1 processors + + MPI processes distributed on 1 nodes + 10768 MiB available memory on the printing compute node when the environment starts + + Reading input from pwscf.in + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + + Atomic positions and unit cell read from directory: + ./tmp/carbon.save/ + Atomic positions from file used, from input discarded + + file C.UPF: wavefunction(s) 3d renormalized + + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + G-vector sticks info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Sum 163 163 55 1363 1363 283 + + Using Slab Decomposition + + + + bravais-lattice index = 2 + lattice parameter (alat) = 6.8000 a.u. + unit-cell volume = 78.6080 (a.u.)^3 + number of atoms/cell = 2 + number of atomic types = 1 + number of electrons = 8.00 + number of Kohn-Sham states= 8 + kinetic-energy cutoff = 25.0000 Ry + charge density cutoff = 100.0000 Ry + Exchange-correlation= SLA PZ NOGX NOGC + ( 1 1 0 0 0 0 0) + + celldm(1)= 6.800000 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( -0.500000 0.000000 0.500000 ) + a(2) = ( 0.000000 0.500000 0.500000 ) + a(3) = ( -0.500000 0.500000 0.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -1.000000 -1.000000 1.000000 ) + b(2) = ( 1.000000 1.000000 1.000000 ) + b(3) = ( -1.000000 1.000000 -1.000000 ) + + + PseudoPot. # 1 for C read from file: + /home/j1k/repositories/quantum_espresso/q-e-qe-7.6/pseudo/C.UPF + MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53 + Pseudo is Norm-conserving, Zval = 4.0 + Generated by new atomic code, or converted to UPF format + Using radial grid of 461 points, 2 beta functions with: + l(1) = 0 + l(2) = 1 + + atomic species valence mass pseudopotential + C 4.00 12.01070 C ( 1.00) + + 48 Sym. Ops., with inversion, found (24 have fractional translation) + + + + Cartesian axes + + site n. atom positions (alat units) + 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 C tau( 2) = ( -0.2500000 0.2500000 0.2500000 ) + + number of k points= 4 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741 + k( 2) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.5925926 + k( 3) = ( 0.0000000 0.6666667 0.0000000), wk = 0.4444444 + k( 4) = ( 0.6666667 -0.0000000 0.6666667), wk = 0.8888889 + + Dense grid: 1363 G-vectors FFT dimensions: ( 16, 16, 16) + + Estimated max dynamical RAM per process > 0.67 MB + + The potential is recalculated from file : + ./tmp/carbon.save/charge-density + + Starting wfcs are 18 randomized atomic wfcs + + Band Structure Calculation + Davidson diagonalization with overlap + + ethr = 1.25E-10, avg # of iterations = 13.0 + + total cpu time spent up to now is 0.3 secs + + End of band structure calculation + + k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev): + + -8.2471 13.4732 13.4732 13.4732 18.8447 18.8447 18.8447 25.5232 + + k =-0.3333 0.3333-0.3333 ( 153 PWs) bands (ev): + + -5.2108 3.9709 11.3184 11.3184 21.3057 21.6313 21.6313 28.5321 + + k = 0.0000 0.6667 0.0000 ( 170 PWs) bands (ev): + + -4.2282 6.0484 8.1319 8.1319 17.0487 20.3426 27.4777 27.4777 + + k = 0.6667-0.0000 0.6667 ( 172 PWs) bands (ev): + + -0.8127 2.2928 3.9429 8.7514 19.0963 26.3285 26.6904 27.9493 + + highest occupied, lowest unoccupied level (ev): 13.4732 17.0487 + + Writing all to output data dir ./tmp/carbon.save/ + + init_run : 0.05s CPU 0.06s WALL ( 1 calls) + electrons : 0.07s CPU 0.08s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) + potinit : 0.00s CPU 0.00s WALL ( 1 calls) + hinit0 : 0.05s CPU 0.05s WALL ( 1 calls) + + Called by electrons: + c_bands : 0.07s CPU 0.08s WALL ( 1 calls) + v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) + + Called by c_bands: + init_us_2 : 0.00s CPU 0.00s WALL ( 4 calls) + init_us_2:cp : 0.00s CPU 0.00s WALL ( 4 calls) + cegterg : 0.05s CPU 0.05s WALL ( 4 calls) + + Called by *egterg: + cdiaghg : 0.01s CPU 0.01s WALL ( 56 calls) + h_psi : 0.05s CPU 0.05s WALL ( 60 calls) + g_psi : 0.00s CPU 0.00s WALL ( 52 calls) + + Called by h_psi: + h_psi:calbec : 0.00s CPU 0.00s WALL ( 60 calls) + vloc_psi : 0.05s CPU 0.05s WALL ( 60 calls) + add_vuspsi : 0.00s CPU 0.00s WALL ( 60 calls) + + General routines + calbec : 0.00s CPU 0.00s WALL ( 60 calls) + fft : 0.03s CPU 0.03s WALL ( 3 calls) + fftw : 0.04s CPU 0.04s WALL ( 810 calls) + davcio : 0.00s CPU 0.00s WALL ( 8 calls) + + Parallel routines + + PWSCF : 0.27s CPU 0.28s WALL + + + This run was terminated on: 16: 5:33 27Aug2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/low/nscf/tmp/carbon.save/data-file-schema.xml 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'/home/j1k/repositories/quantum_espresso/q-e-qe-7.6/pseudo' + tstress = .true. + tprnfor = .true. + nstep = 3 +/ +&SYSTEM + ibrav = 2 + celldm(1) = 6.80 + nat = 2 + ntyp = 1 + ecutwfc = 25.0 + ecutrho = 100.0 + occupations = 'fixed' +/ +&ELECTRONS + conv_thr = 1.0d-8 + mixing_beta = 0.5 + diagonalization = 'david' +/ +&IONS + ion_dynamics = 'bfgs' +/ +ATOMIC_SPECIES + C 12.0107 C.UPF +ATOMIC_POSITIONS crystal + C 0.000 0.000 0.000 + C 0.255 0.245 0.250 +K_POINTS automatic + 2 2 2 0 0 0 diff --git a/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/low/relax/pwscf.out b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/low/relax/pwscf.out new file mode 100644 index 0000000000..105cec108b --- /dev/null +++ b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/low/relax/pwscf.out @@ -0,0 +1,552 @@ + + Program PWSCF v.7.0 starts on 27Aug2026 at 16: 5:36 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 1 processors + + MPI processes distributed on 1 nodes + 10762 MiB available memory on the printing compute node when the environment starts + + Reading input from pwscf.in + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + file C.UPF: wavefunction(s) 3d renormalized + + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + G-vector sticks info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Sum 163 163 55 1363 1363 283 + + Using Slab Decomposition + + + + bravais-lattice index = 2 + lattice parameter (alat) = 6.8000 a.u. + unit-cell volume = 78.6080 (a.u.)^3 + number of atoms/cell = 2 + number of atomic types = 1 + number of electrons = 8.00 + number of Kohn-Sham states= 4 + kinetic-energy cutoff = 25.0000 Ry + charge density cutoff = 100.0000 Ry + scf convergence threshold = 1.0E-08 + mixing beta = 0.5000 + number of iterations used = 8 plain mixing + energy convergence thresh.= 1.0E-04 + force convergence thresh. = 1.0E-03 + Exchange-correlation= SLA PZ NOGX NOGC + ( 1 1 0 0 0 0 0) + nstep = 3 + + + celldm(1)= 6.800000 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( -0.500000 0.000000 0.500000 ) + a(2) = ( 0.000000 0.500000 0.500000 ) + a(3) = ( -0.500000 0.500000 0.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -1.000000 -1.000000 1.000000 ) + b(2) = ( 1.000000 1.000000 1.000000 ) + b(3) = ( -1.000000 1.000000 -1.000000 ) + + + PseudoPot. # 1 for C read from file: + /home/j1k/repositories/quantum_espresso/q-e-qe-7.6/pseudo/C.UPF + MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53 + Pseudo is Norm-conserving, Zval = 4.0 + Generated by new atomic code, or converted to UPF format + Using radial grid of 461 points, 2 beta functions with: + l(1) = 0 + l(2) = 1 + + atomic species valence mass pseudopotential + C 4.00 12.01070 C ( 1.00) + + 2 Sym. Ops. (no inversion) found + + + + Cartesian axes + + site n. atom positions (alat units) + 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 C tau( 2) = ( -0.2525000 0.2475000 0.2500000 ) + + number of k points= 6 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 + k( 2) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.5000000 + k( 3) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.5000000 + k( 4) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000 + k( 5) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.2500000 + k( 6) = ( 0.0000000 0.0000000 -1.0000000), wk = 0.2500000 + + Dense grid: 1363 G-vectors FFT dimensions: ( 15, 15, 15) + + Estimated max dynamical RAM per process > 1.06 MB + + Initial potential from superposition of free atoms + + starting charge 7.9999, renormalised to 8.0000 + Starting wfcs are 18 randomized atomic wfcs + + total cpu time spent up to now is 0.1 secs + + per-process dynamical memory: 7.7 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-02, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.1 secs + + total energy = -22.40342382 Ry + estimated scf accuracy < 0.14362724 Ry + + iteration # 2 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.80E-03, avg # of iterations = 1.0 + + total cpu time spent up to now is 0.1 secs + + total energy = -22.39786846 Ry + estimated scf accuracy < 0.02401524 Ry + + iteration # 3 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.00E-04, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.1 secs + + total energy = -22.39991366 Ry + estimated scf accuracy < 0.00024893 Ry + + iteration # 4 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.11E-06, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.2 secs + + total energy = -22.39994361 Ry + estimated scf accuracy < 0.00001169 Ry + + iteration # 5 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.46E-07, avg # of iterations = 2.3 + + total cpu time spent up to now is 0.2 secs + + total energy = -22.39994521 Ry + estimated scf accuracy < 0.00000005 Ry + + iteration # 6 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.36E-10, avg # of iterations = 4.8 + + total cpu time spent up to now is 0.2 secs + + total energy = -22.39994531 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 7 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.65E-10, avg # of iterations = 1.7 + + total cpu time spent up to now is 0.2 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev): + + -8.2473 13.2758 13.4747 13.6718 + + k = 0.5000-0.5000 0.5000 ( 168 PWs) bands (ev): + + -2.4925 -0.1193 10.6443 10.9003 + + k = 0.0000-1.0000 0.0000 ( 174 PWs) bands (ev): + + 0.3977 0.4781 7.0897 7.1778 + + k =-0.5000-0.5000-0.5000 ( 168 PWs) bands (ev): + + -2.5251 -0.0431 10.6724 10.8220 + + k = 0.5000 0.5000-0.5000 ( 168 PWs) bands (ev): + + -2.4580 -0.1978 10.7226 10.8686 + + k = 0.0000 0.0000-1.0000 ( 174 PWs) bands (ev): + + 0.4356 0.4390 7.1336 7.1367 + + highest occupied level (ev): 13.6718 + +! total energy = -22.39994531 Ry + estimated scf accuracy < 5.6E-09 Ry + + The total energy is the sum of the following terms: + one-electron contribution = 7.97826174 Ry + hartree contribution = 2.04237621 Ry + xc contribution = -7.07143819 Ry + ewald contribution = -25.34914506 Ry + + convergence has been achieved in 7 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.01883611 -0.01883611 0.00050239 + atom 2 type 1 force = 0.01883611 0.01883611 -0.00050239 + + Total force = 0.037679 Total SCF correction = 0.000008 + + + Computing stress (Cartesian axis) and pressure + + total stress (Ry/bohr**3) (kbar) P= -916.13 + -0.00622896 0.00000290 -0.00011693 -916.31 0.43 -17.20 + 0.00000290 -0.00622896 -0.00011693 0.43 -916.31 -17.20 + -0.00011693 -0.00011693 -0.00622522 -17.20 -17.20 -915.76 + + + BFGS Geometry Optimization + Energy error = 0.0E+00 Ry + Gradient error = 1.9E-02 Ry/Bohr + + number of scf cycles = 1 + number of bfgs steps = 0 + + energy new = -22.3999453064 Ry + + new trust radius = 0.0266430129 bohr + new conv_thr = 0.0000000100 Ry + + +ATOMIC_POSITIONS (crystal) +C 0.0056139125 -0.0054661495 -0.0000738815 +C 0.2493860875 0.2504661495 0.2500738815 + + + + Writing config-only to output data dir ./tmp/carbon_relax.save/ + NEW-OLD atomic charge density approx. for the potential + + total cpu time spent up to now is 0.2 secs + + per-process dynamical memory: 8.3 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 4.0 + + total cpu time spent up to now is 0.2 secs + + total energy = -22.39978986 Ry + estimated scf accuracy < 0.00007807 Ry + + iteration # 2 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.76E-07, avg # of iterations = 1.0 + + total cpu time spent up to now is 0.2 secs + + total energy = -22.39979153 Ry + estimated scf accuracy < 0.00001304 Ry + + iteration # 3 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.63E-07, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.2 secs + + total energy = -22.39979313 Ry + estimated scf accuracy < 0.00000031 Ry + + iteration # 4 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.83E-09, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.3 secs + + total energy = -22.39979316 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 5 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.78E-10, avg # of iterations = 2.2 + + total cpu time spent up to now is 0.3 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev): + + -8.2476 13.2371 13.4667 13.7186 + + k = 0.5000-0.5000 0.5000 ( 168 PWs) bands (ev): + + -2.4922 -0.1217 10.6175 10.9288 + + k = 0.0000-1.0000 0.0000 ( 174 PWs) bands (ev): + + 0.3887 0.4862 7.0800 7.1873 + + k =-0.5000-0.5000-0.5000 ( 168 PWs) bands (ev): + + -2.4520 -0.2127 10.7069 10.8927 + + k = 0.5000 0.5000-0.5000 ( 168 PWs) bands (ev): + + -2.5334 -0.0249 10.6541 10.8276 + + k = 0.0000 0.0000-1.0000 ( 174 PWs) bands (ev): + + 0.4363 0.4366 7.1307 7.1405 + + highest occupied level (ev): 13.7186 + +! total energy = -22.39979316 Ry + estimated scf accuracy < 7.3E-10 Ry + + The total energy is the sum of the following terms: + one-electron contribution = 7.97810746 Ry + hartree contribution = 2.04247536 Ry + xc contribution = -7.07146573 Ry + ewald contribution = -25.34891026 Ry + + convergence has been achieved in 5 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.02288327 0.02288327 -0.00037231 + atom 2 type 1 force = -0.02288327 -0.02288327 0.00037231 + + Total force = 0.045770 Total SCF correction = 0.000024 + + + Computing stress (Cartesian axis) and pressure + + total stress (Ry/bohr**3) (kbar) P= -915.74 + -0.00622695 -0.00000259 0.00014209 -916.02 -0.38 20.90 + -0.00000259 -0.00622695 0.00014209 -0.38 -916.02 20.90 + 0.00014209 0.00014209 -0.00622137 20.90 20.90 -915.20 + + Energy error = 1.5E-04 Ry + Gradient error = 2.3E-02 Ry/Bohr + + number of scf cycles = 2 + number of bfgs steps = 1 + + energy old = -22.3999453064 Ry + energy new = -22.3997931642 Ry + + CASE: energy _new > energy _old + + new trust radius = 0.0120320877 bohr + new conv_thr = 0.0000000100 Ry + + +ATOMIC_POSITIONS (crystal) +C 0.0025352646 -0.0024685342 -0.0000333652 +C 0.2524647354 0.2474685342 0.2500333652 + + + + Writing config-only to output data dir ./tmp/carbon_relax.save/ + NEW-OLD atomic charge density approx. for the potential + + total cpu time spent up to now is 0.3 secs + + per-process dynamical memory: 8.1 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 3.7 + + total cpu time spent up to now is 0.3 secs + + total energy = -22.40026348 Ry + estimated scf accuracy < 0.00002334 Ry + + iteration # 2 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.92E-07, avg # of iterations = 1.3 + + total cpu time spent up to now is 0.3 secs + + total energy = -22.40026443 Ry + estimated scf accuracy < 0.00000395 Ry + + iteration # 3 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.94E-08, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.3 secs + + total energy = -22.40026493 Ry + estimated scf accuracy < 0.00000009 Ry + + iteration # 4 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.16E-09, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.3 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev): + + -8.2471 13.4694 13.4732 13.4769 + + k = 0.5000-0.5000 0.5000 ( 168 PWs) bands (ev): + + -2.4913 -0.1206 10.7698 10.7737 + + k = 0.0000-1.0000 0.0000 ( 174 PWs) bands (ev): + + 0.4382 0.4386 7.1335 7.1336 + + k =-0.5000-0.5000-0.5000 ( 168 PWs) bands (ev): + + -2.4923 -0.1184 10.7692 10.7730 + + k = 0.5000 0.5000-0.5000 ( 168 PWs) bands (ev): + + -2.4920 -0.1187 10.7691 10.7732 + + k = 0.0000 0.0000-1.0000 ( 174 PWs) bands (ev): + + 0.4373 0.4395 7.1324 7.1347 + + highest occupied level (ev): 13.4769 + +! total energy = -22.40026494 Ry + estimated scf accuracy < 7.4E-09 Ry + + The total energy is the sum of the following terms: + one-electron contribution = 7.97852091 Ry + hartree contribution = 2.04226787 Ry + xc contribution = -7.07141601 Ry + ewald contribution = -25.34963770 Ry + + convergence has been achieved in 4 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00002274 0.00002274 -0.00050114 + atom 2 type 1 force = -0.00002274 -0.00002274 0.00050114 + + Total force = 0.000710 Total SCF correction = 0.000115 + SCF correction compared to forces is large: reduce conv_thr to get better values + + + Computing stress (Cartesian axis) and pressure + + total stress (Ry/bohr**3) (kbar) P= -916.72 + -0.00623175 -0.00000313 0.00000093 -916.72 -0.46 0.14 + -0.00000313 -0.00623175 0.00000093 -0.46 -916.72 0.14 + 0.00000093 0.00000093 -0.00623176 0.14 0.14 -916.72 + + Energy error = 3.2E-04 Ry + Gradient error = 5.0E-04 Ry/Bohr + + number of scf cycles = 3 + number of bfgs steps = 1 + + energy old = -22.3999453064 Ry + energy new = -22.4002649362 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0004997485 bohr + + The maximum number of steps has been reached. + + End of BFGS Geometry Optimization + +ATOMIC_POSITIONS (crystal) +C 0.0024617797 -0.0025420341 0.0000401272 +C 0.2525382203 0.2475420341 0.2499598728 + + + + Writing config-only to output data dir ./tmp/carbon_relax.save/ + NEW-OLD atomic charge density approx. for the potential + + Writing all to output data dir ./tmp/carbon_relax.save/ + + init_run : 0.08s CPU 0.08s WALL ( 1 calls) + electrons : 0.17s CPU 0.18s WALL ( 3 calls) + update_pot : 0.00s CPU 0.00s WALL ( 3 calls) + forces : 0.01s CPU 0.01s WALL ( 3 calls) + stress : 0.03s CPU 0.03s WALL ( 3 calls) + + Called by init_run: + wfcinit : 0.03s CPU 0.03s WALL ( 1 calls) + potinit : 0.00s CPU 0.00s WALL ( 1 calls) + hinit0 : 0.05s CPU 0.05s WALL ( 1 calls) + + Called by electrons: + c_bands : 0.12s CPU 0.14s WALL ( 16 calls) + sum_band : 0.02s CPU 0.02s WALL ( 16 calls) + v_of_rho : 0.01s CPU 0.01s WALL ( 20 calls) + mix_rho : 0.00s CPU 0.00s WALL ( 16 calls) + + Called by c_bands: + init_us_2 : 0.01s CPU 0.01s WALL ( 234 calls) + init_us_2:cp : 0.01s CPU 0.01s WALL ( 234 calls) + cegterg : 0.11s CPU 0.13s WALL ( 96 calls) + + Called by *egterg: + cdiaghg : 0.01s CPU 0.02s WALL ( 300 calls) + h_psi : 0.10s CPU 0.11s WALL ( 318 calls) + g_psi : 0.00s CPU 0.00s WALL ( 216 calls) + + Called by h_psi: + h_psi:calbec : 0.00s CPU 0.01s WALL ( 318 calls) + vloc_psi : 0.09s CPU 0.10s WALL ( 318 calls) + add_vuspsi : 0.00s CPU 0.00s WALL ( 318 calls) + + General routines + calbec : 0.01s CPU 0.01s WALL ( 408 calls) + fft : 0.02s CPU 0.03s WALL ( 75 calls) + ffts : 0.00s CPU 0.00s WALL ( 16 calls) + fftw : 0.08s CPU 0.09s WALL ( 2750 calls) + davcio : 0.00s CPU 0.00s WALL ( 6 calls) + + Parallel routines + + PWSCF : 0.36s CPU 0.39s WALL + + + This run was terminated on: 16: 5:37 27Aug2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= +STOP 3 diff --git a/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/low/relax/tmp/carbon_relax.save/data-file-schema.xml b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/low/relax/tmp/carbon_relax.save/data-file-schema.xml new file mode 100644 index 0000000000..bc2dbaf4af --- /dev/null +++ b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/low/relax/tmp/carbon_relax.save/data-file-schema.xml @@ -0,0 +1,1013 @@ + + + + + QEXSD_21.11.01 + XML file generated by PWSCF + This run was terminated on: 16: 5:37 27 Aug 2026 + + + + 1 + 1 + 1 + 1 + 1 + 1 + + + + + relax + from_scratch + carbon_relax + /home/j1k/repositories/quantum_espresso/q-e-qe-7.6/pseudo + ./tmp + true + true + true + low + 10000000 + 3 + 5.000000000000000e-5 + 5.000000000000000e-4 + 5.000000000000000e-1 + low + 100000 + + + + 1.201070000000000e1 + C.UPF + + + + + 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 + -1.717000000000000e0 1.683000000000000e0 1.700000000000000e0 + + + -3.400000000000000e0 0.000000000000000e0 3.400000000000000e0 + 0.000000000000000e0 3.400000000000000e0 3.400000000000000e0 + -3.400000000000000e0 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12.0107 C.UPF +ATOMIC_POSITIONS crystal + C 0.000 0.000 0.000 + C 0.250 0.250 0.250 +K_POINTS automatic + 2 2 2 0 0 0 diff --git a/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/low/scf/pwscf.out b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/low/scf/pwscf.out new file mode 100644 index 0000000000..6651144ba0 --- /dev/null +++ b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/low/scf/pwscf.out @@ -0,0 +1,262 @@ + + Program PWSCF v.7.0 starts on 27Aug2026 at 16: 5:31 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 1 processors + + MPI processes distributed on 1 nodes + 10779 MiB available memory on the printing compute node when the environment starts + + Reading input from pwscf.in + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + file C.UPF: wavefunction(s) 3d renormalized + + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + G-vector sticks info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Sum 163 163 55 1363 1363 283 + + Using Slab Decomposition + + + + bravais-lattice index = 2 + lattice parameter (alat) = 6.8000 a.u. + unit-cell volume = 78.6080 (a.u.)^3 + number of atoms/cell = 2 + number of atomic types = 1 + number of electrons = 8.00 + number of Kohn-Sham states= 4 + kinetic-energy cutoff = 25.0000 Ry + charge density cutoff = 100.0000 Ry + scf convergence threshold = 1.0E-08 + mixing beta = 0.5000 + number of iterations used = 8 plain mixing + Exchange-correlation= SLA PZ NOGX NOGC + ( 1 1 0 0 0 0 0) + + celldm(1)= 6.800000 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( -0.500000 0.000000 0.500000 ) + a(2) = ( 0.000000 0.500000 0.500000 ) + a(3) = ( -0.500000 0.500000 0.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -1.000000 -1.000000 1.000000 ) + b(2) = ( 1.000000 1.000000 1.000000 ) + b(3) = ( -1.000000 1.000000 -1.000000 ) + + + PseudoPot. # 1 for C read from file: + /home/j1k/repositories/quantum_espresso/q-e-qe-7.6/pseudo/C.UPF + MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53 + Pseudo is Norm-conserving, Zval = 4.0 + Generated by new atomic code, or converted to UPF format + Using radial grid of 461 points, 2 beta functions with: + l(1) = 0 + l(2) = 1 + + atomic species valence mass pseudopotential + C 4.00 12.01070 C ( 1.00) + + 48 Sym. Ops., with inversion, found (24 have fractional translation) + + + + Cartesian axes + + site n. atom positions (alat units) + 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 C tau( 2) = ( -0.2500000 0.2500000 0.2500000 ) + + number of k points= 3 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 + k( 2) = ( 0.5000000 -0.5000000 0.5000000), wk = 1.0000000 + k( 3) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.7500000 + + Dense grid: 1363 G-vectors FFT dimensions: ( 16, 16, 16) + + Estimated max dynamical RAM per process > 1.08 MB + + Initial potential from superposition of free atoms + + starting charge 7.9999, renormalised to 8.0000 + Starting wfcs are 18 randomized atomic wfcs + + total cpu time spent up to now is 0.1 secs + + per-process dynamical memory: 7.7 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-02, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.1 secs + + total energy = -22.40380301 Ry + estimated scf accuracy < 0.14340761 Ry + + iteration # 2 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.79E-03, avg # of iterations = 1.0 + + total cpu time spent up to now is 0.1 secs + + total energy = -22.39817800 Ry + estimated scf accuracy < 0.02405746 Ry + + iteration # 3 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.01E-04, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.1 secs + + total energy = -22.40023915 Ry + estimated scf accuracy < 0.00024937 Ry + + iteration # 4 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.12E-06, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.1 secs + + total energy = -22.40026985 Ry + estimated scf accuracy < 0.00001304 Ry + + iteration # 5 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.63E-07, avg # of iterations = 2.7 + + total cpu time spent up to now is 0.1 secs + + total energy = -22.40027165 Ry + estimated scf accuracy < 0.00000005 Ry + + iteration # 6 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.85E-10, avg # of iterations = 3.3 + + total cpu time spent up to now is 0.1 secs + + total energy = -22.40027173 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 7 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.68E-10, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.1 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev): + + -8.2471 13.4731 13.4731 13.4731 + + k = 0.5000-0.5000 0.5000 ( 168 PWs) bands (ev): + + -2.4917 -0.1196 10.7714 10.7714 + + k = 0.0000-1.0000 0.0000 ( 174 PWs) bands (ev): + + 0.4384 0.4384 7.1335 7.1335 + + highest occupied level (ev): 13.4731 + +! total energy = -22.40027174 Ry + estimated scf accuracy < 2.3E-10 Ry + + The total energy is the sum of the following terms: + one-electron contribution = 7.97851809 Ry + hartree contribution = 2.04227240 Ry + xc contribution = -7.07142434 Ry + ewald contribution = -25.34963788 Ry + + convergence has been achieved in 7 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 + atom 2 type 1 force = -0.00000000 0.00000000 -0.00000000 + + Total force = 0.000000 Total SCF correction = 0.000000 + + + Computing stress (Cartesian axis) and pressure + + total stress (Ry/bohr**3) (kbar) P= -916.70 + -0.00623163 0.00000000 0.00000000 -916.70 0.00 0.00 + 0.00000000 -0.00623163 0.00000000 0.00 -916.70 0.00 + 0.00000000 0.00000000 -0.00623163 0.00 0.00 -916.70 + + + Writing all to output data dir ./tmp/carbon.save/ + + init_run : 0.07s CPU 0.07s WALL ( 1 calls) + electrons : 0.04s CPU 0.04s WALL ( 1 calls) + forces : 0.00s CPU 0.00s WALL ( 1 calls) + stress : 0.01s CPU 0.01s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.02s CPU 0.02s WALL ( 1 calls) + potinit : 0.00s CPU 0.00s WALL ( 1 calls) + hinit0 : 0.05s CPU 0.05s WALL ( 1 calls) + + Called by electrons: + c_bands : 0.02s CPU 0.02s WALL ( 7 calls) + sum_band : 0.01s CPU 0.01s WALL ( 7 calls) + v_of_rho : 0.00s CPU 0.00s WALL ( 8 calls) + mix_rho : 0.00s CPU 0.00s WALL ( 7 calls) + + Called by c_bands: + init_us_2 : 0.00s CPU 0.00s WALL ( 51 calls) + init_us_2:cp : 0.00s CPU 0.00s WALL ( 51 calls) + cegterg : 0.02s CPU 0.02s WALL ( 21 calls) + + Called by *egterg: + cdiaghg : 0.00s CPU 0.00s WALL ( 66 calls) + h_psi : 0.03s CPU 0.03s WALL ( 69 calls) + g_psi : 0.00s CPU 0.00s WALL ( 45 calls) + + Called by h_psi: + h_psi:calbec : 0.00s CPU 0.00s WALL ( 69 calls) + vloc_psi : 0.03s CPU 0.03s WALL ( 69 calls) + add_vuspsi : 0.00s CPU 0.00s WALL ( 69 calls) + + General routines + calbec : 0.00s CPU 0.00s WALL ( 84 calls) + fft : 0.03s CPU 0.03s WALL ( 28 calls) + ffts : 0.00s CPU 0.00s WALL ( 7 calls) + fftw : 0.03s CPU 0.03s WALL ( 640 calls) + + Parallel routines + + PWSCF : 0.15s CPU 0.17s WALL + + + This run was terminated on: 16: 5:32 27Aug2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/low/scf/tmp/carbon.save/data-file-schema.xml b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/low/scf/tmp/carbon.save/data-file-schema.xml new file mode 100644 index 0000000000..e9c976f489 --- /dev/null +++ b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/low/scf/tmp/carbon.save/data-file-schema.xml @@ -0,0 +1,1056 @@ + + + + + QEXSD_21.11.01 + XML file generated by PWSCF + This run was terminated on: 16: 5:32 27 Aug 2026 + + + + 1 + 1 + 1 + 1 + 1 + 1 + + + + + scf + from_scratch + carbon + /home/j1k/repositories/quantum_espresso/q-e-qe-7.6/pseudo + ./tmp + true + true + true + low + 10000000 + 1 + 5.000000000000000e-5 + 5.000000000000000e-4 + 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5.173683166503906e-5 + + + 2.900000000000125e-5 + 3.099441528320313e-5 + + + 3.100000000000325e-5 + 3.194808959960938e-5 + + + + diff --git a/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/low/vc-md/pwscf.in b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/low/vc-md/pwscf.in new file mode 100644 index 0000000000..35e92f344c --- /dev/null +++ b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/low/vc-md/pwscf.in @@ -0,0 +1,49 @@ +&CONTROL + calculation = 'vc-md' + verbosity = 'low' + restart_mode = 'from_scratch' + prefix = 'carbon_vc_md' + outdir = './tmp' + pseudo_dir = '/home/j1k/repositories/quantum_espresso/q-e-qe-7.6/pseudo' + tstress = .true. + tprnfor = .true. + nstep = 3 + dt = 5.0 +/ +&SYSTEM + ibrav = 0 + celldm(1) = 6.80 + nat = 2 + ntyp = 1 + ecutwfc = 25.0 + ecutrho = 100.0 + occupations = 'fixed' + nosym = .true. + noinv = .true. +/ +&ELECTRONS + conv_thr = 1.0d-8 + mixing_beta = 0.5 + diagonalization = 'david' +/ +&IONS + ion_dynamics = 'beeman' + ion_temperature = 'initial' + tempw = 300.0 +/ +&CELL + cell_dynamics = 'pr' + press = 0.0 + cell_dofree = 'all' +/ +ATOMIC_SPECIES + C 12.0107 C.UPF +ATOMIC_POSITIONS crystal + C 0.000 0.000 0.000 + C 0.255 0.245 0.250 +CELL_PARAMETERS alat + -0.500 0.000 0.500 + 0.000 0.500 0.500 + -0.500 0.500 0.000 +K_POINTS automatic + 2 2 2 0 0 0 diff --git a/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/low/vc-md/pwscf.out b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/low/vc-md/pwscf.out new file mode 100644 index 0000000000..d73bfdb0a5 --- /dev/null +++ b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/low/vc-md/pwscf.out @@ -0,0 +1,591 @@ + + Program PWSCF v.7.0 starts on 27Aug2026 at 16: 5:41 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 1 processors + + MPI processes distributed on 1 nodes + 10729 MiB available memory on the printing compute node when the environment starts + + Reading input from pwscf.in + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + file C.UPF: wavefunction(s) 3d renormalized + + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + G-vector sticks info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Sum 163 163 55 1363 1363 283 + + Using Slab Decomposition + + + + bravais-lattice index = 0 + lattice parameter (alat) = 6.8000 a.u. + unit-cell volume = 78.6080 (a.u.)^3 + number of atoms/cell = 2 + number of atomic types = 1 + number of electrons = 8.00 + number of Kohn-Sham states= 4 + kinetic-energy cutoff = 25.0000 Ry + charge density cutoff = 100.0000 Ry + scf convergence threshold = 1.0E-08 + mixing beta = 0.5000 + number of iterations used = 8 plain mixing + energy convergence thresh.= 0.0E+00 + force convergence thresh. = 0.0E+00 + press convergence thresh. = 0.0E+00 + Exchange-correlation= SLA PZ NOGX NOGC + ( 1 1 0 0 0 0 0) + nstep = 3 + + + celldm(1)= 6.800000 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( -0.500000 0.000000 0.500000 ) + a(2) = ( 0.000000 0.500000 0.500000 ) + a(3) = ( -0.500000 0.500000 0.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -1.000000 -1.000000 1.000000 ) + b(2) = ( 1.000000 1.000000 1.000000 ) + b(3) = ( -1.000000 1.000000 -1.000000 ) + + + PseudoPot. # 1 for C read from file: + /home/j1k/repositories/quantum_espresso/q-e-qe-7.6/pseudo/C.UPF + MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53 + Pseudo is Norm-conserving, Zval = 4.0 + Generated by new atomic code, or converted to UPF format + Using radial grid of 461 points, 2 beta functions with: + l(1) = 0 + l(2) = 1 + + atomic species valence mass pseudopotential + C 4.00 12.01070 C ( 1.00) + + cell mass = 1.82541 AMU + + No symmetry found + + + + Cartesian axes + + site n. atom positions (alat units) + 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 C tau( 2) = ( -0.2525000 0.2475000 0.2500000 ) + + number of k points= 8 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 + k( 2) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.2500000 + k( 3) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000 + k( 4) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.2500000 + k( 5) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.2500000 + k( 6) = ( 1.0000000 0.0000000 0.0000000), wk = 0.2500000 + k( 7) = ( 0.0000000 0.0000000 -1.0000000), wk = 0.2500000 + k( 8) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.2500000 + + Dense grid: 1363 G-vectors FFT dimensions: ( 15, 15, 15) + + Estimated max dynamical RAM per process > 1.15 MB + + Initial potential from superposition of free atoms + + starting charge 7.9999, renormalised to 8.0000 + Starting wfcs are 18 randomized atomic wfcs + + total cpu time spent up to now is 0.1 secs + + per-process dynamical memory: 7.6 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-02, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.2 secs + + total energy = -22.40342833 Ry + estimated scf accuracy < 0.14365371 Ry + + iteration # 2 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.80E-03, avg # of iterations = 1.0 + + total cpu time spent up to now is 0.2 secs + + total energy = -22.39787517 Ry + estimated scf accuracy < 0.02401280 Ry + + iteration # 3 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.00E-04, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.2 secs + + total energy = -22.39991406 Ry + estimated scf accuracy < 0.00024792 Ry + + iteration # 4 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.10E-06, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.2 secs + + total energy = -22.39994362 Ry + estimated scf accuracy < 0.00001147 Ry + + iteration # 5 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.43E-07, avg # of iterations = 2.2 + + total cpu time spent up to now is 0.2 secs + + total energy = -22.39994521 Ry + estimated scf accuracy < 0.00000008 Ry + + iteration # 6 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.05E-09, avg # of iterations = 4.2 + + total cpu time spent up to now is 0.2 secs + + total energy = -22.39994530 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 7 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.94E-10, avg # of iterations = 2.1 + + total cpu time spent up to now is 0.2 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev): + + -8.2473 13.2757 13.4746 13.6718 + + k = 0.5000-0.5000 0.5000 ( 168 PWs) bands (ev): + + -2.4925 -0.1193 10.6443 10.9003 + + k =-0.5000-0.5000-0.5000 ( 168 PWs) bands (ev): + + -2.5251 -0.0431 10.6724 10.8220 + + k = 0.0000-1.0000 0.0000 ( 174 PWs) bands (ev): + + 0.3977 0.4781 7.0897 7.1778 + + k = 0.5000 0.5000-0.5000 ( 168 PWs) bands (ev): + + -2.4580 -0.1978 10.7226 10.8686 + + k = 1.0000 0.0000 0.0000 ( 174 PWs) bands (ev): + + 0.3977 0.4781 7.0897 7.1778 + + k = 0.0000 0.0000-1.0000 ( 174 PWs) bands (ev): + + 0.4355 0.4389 7.1335 7.1367 + + k = 0.5000-0.5000-0.5000 ( 168 PWs) bands (ev): + + -2.4925 -0.1193 10.6443 10.9003 + + highest occupied level (ev): 13.6718 + +! total energy = -22.39994531 Ry + estimated scf accuracy < 6.0E-09 Ry + + convergence has been achieved in 7 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.01883685 -0.01883605 0.00050412 + atom 2 type 1 force = 0.01883685 0.01883605 -0.00050412 + + Total force = 0.037680 Total SCF correction = 0.000020 + + + Computing stress (Cartesian axis) and pressure + + total stress (Ry/bohr**3) (kbar) P= -916.12 + -0.00622887 0.00000296 -0.00011692 -916.30 0.44 -17.20 + 0.00000296 -0.00622890 -0.00011691 0.44 -916.30 -17.20 + -0.00011692 -0.00011691 -0.00622517 -17.20 -17.20 -915.75 + + + Entering Dynamics; it = 1 time = 0.00000 pico-seconds + + new lattice vectors (alat unit) : + -0.499896356 0.000102502 0.499897584 + -0.000108417 0.499891311 0.499891669 + -0.499894175 0.499895045 0.000104683 + new unit-cell volume = 78.5334 (a.u.)^3 + new positions in cryst coord +C -0.000040456 -0.000497828 0.000565822 +C 0.255040456 0.245497828 0.249434178 + new positions in cart coord (alat unit) +C -0.000262573 0.000033987 -0.000269025 +C -0.252211103 0.247439283 0.250242539 + + Ekin = 0.00285013 Ry T = 0.0 K Etot = -22.39709518 + new unit-cell volume = 78.53339 a.u.^3 ( 11.63745 Ang^3 ) + density = 3.42760 g/cm^3 + +CELL_PARAMETERS (alat= 6.80000000) + -0.499896356 0.000102502 0.499897584 + -0.000108417 0.499891311 0.499891669 + -0.499894175 0.499895045 0.000104683 + +ATOMIC_POSITIONS (crystal) +C -0.0000404564 -0.0004978283 0.0005658219 +C 0.2550404564 0.2454978283 0.2494341781 + + + + Writing config-only to output data dir ./tmp/carbon_vc_md.save/ + NEW-OLD atomic charge density approx. for the potential + extrapolated charge 7.99240, renormalised to 8.00000 + + total cpu time spent up to now is 0.3 secs + + per-process dynamical memory: 8.3 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 2.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 1.43E-08, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.3 secs + + total energy = -22.40044915 Ry + estimated scf accuracy < 0.00000125 Ry + + iteration # 2 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.56E-08, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.3 secs + + total energy = -22.40045038 Ry + estimated scf accuracy < 0.00000022 Ry + + iteration # 3 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.72E-09, avg # of iterations = 1.0 + + total cpu time spent up to now is 0.3 secs + + total energy = -22.40045038 Ry + estimated scf accuracy < 0.00000005 Ry + + iteration # 4 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.91E-10, avg # of iterations = 1.6 + + total cpu time spent up to now is 0.4 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev): + + -8.2431 13.2922 13.5191 13.6566 + + k = 0.5002-0.5002 0.5003 ( 168 PWs) bands (ev): + + -2.4888 -0.0961 10.6621 10.8957 + + k =-0.5003-0.5002-0.5002 ( 168 PWs) bands (ev): + + -2.5073 -0.0523 10.6788 10.8498 + + k =-0.0001-1.0003 0.0001 ( 174 PWs) bands (ev): + + 0.4079 0.4884 7.0966 7.1907 + + k = 0.5002 0.5003-0.5002 ( 168 PWs) bands (ev): + + -2.4464 -0.1932 10.7559 10.8602 + + k = 1.0003 0.0001 0.0001 ( 174 PWs) bands (ev): + + 0.4146 0.4812 7.1116 7.1767 + + k =-0.0001 0.0001-1.0003 ( 174 PWs) bands (ev): + + 0.4362 0.4587 7.1388 7.1511 + + k = 0.5001-0.5001-0.5001 ( 168 PWs) bands (ev): + + -2.4869 -0.1137 10.6694 10.9068 + + highest occupied level (ev): 13.6566 + +! total energy = -22.40045038 Ry + estimated scf accuracy < 6.5E-10 Ry + + convergence has been achieved in 4 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.01512090 -0.01934556 0.00458812 + atom 2 type 1 force = 0.01512090 0.01934556 -0.00458812 + + Total force = 0.035325 Total SCF correction = 0.000013 + + + Computing stress (Cartesian axis) and pressure + + total stress (Ry/bohr**3) (kbar) P= -912.36 + -0.00620210 0.00003817 -0.00011050 -912.36 5.61 -16.26 + 0.00003817 -0.00620396 -0.00010309 5.61 -912.63 -15.17 + -0.00011050 -0.00010309 -0.00620015 -16.26 -15.17 -912.07 + + + Entering Dynamics; it = 2 time = 0.00024 pico-seconds + + new lattice vectors (alat unit) : + -0.499638510 0.000357450 0.499642012 + -0.000377133 0.499621436 0.499622329 + -0.499629594 0.499632203 0.000366366 + new unit-cell volume = 78.3477 (a.u.)^3 + new positions in cryst coord +C -0.000067843 -0.001006463 0.001129509 +C 0.255067843 0.246006463 0.248870491 + new positions in cart coord (alat unit) +C -0.000530060 0.000061464 -0.000536335 +C -0.251877556 0.247344988 0.250444110 + + Ekin = 0.00337754 Ry T = 118.5 K Etot = -22.39707284 + new unit-cell volume = 78.34768 a.u.^3 ( 11.60993 Ang^3 ) + density = 3.43572 g/cm^3 + +CELL_PARAMETERS (alat= 6.80000000) + -0.499638510 0.000357450 0.499642012 + -0.000377133 0.499621436 0.499622329 + -0.499629594 0.499632203 0.000366366 + +ATOMIC_POSITIONS (crystal) +C -0.0000678425 -0.0010064635 0.0011295091 +C 0.2550678425 0.2460064635 0.2488704909 + + + + Writing config-only to output data dir ./tmp/carbon_vc_md.save/ + NEW-OLD atomic charge density approx. for the potential + extrapolated charge 7.98104, renormalised to 8.00000 + + total cpu time spent up to now is 0.4 secs + + per-process dynamical memory: 8.1 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 2.1 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 4.85E-08, avg # of iterations = 1.2 + + total cpu time spent up to now is 0.5 secs + + total energy = -22.40160358 Ry + estimated scf accuracy < 0.00000399 Ry + + iteration # 2 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.98E-08, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.5 secs + + total energy = -22.40160927 Ry + estimated scf accuracy < 0.00000077 Ry + + iteration # 3 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.57E-09, avg # of iterations = 1.0 + + total cpu time spent up to now is 0.5 secs + + total energy = -22.40160918 Ry + estimated scf accuracy < 0.00000025 Ry + + iteration # 4 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.13E-09, avg # of iterations = 1.9 + + total cpu time spent up to now is 0.5 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev): + + -8.2324 13.3300 13.5779 13.6760 + + k = 0.5006-0.5005 0.5009 ( 168 PWs) bands (ev): + + -2.4682 -0.0640 10.6983 10.9098 + + k =-0.5009-0.5006-0.5006 ( 168 PWs) bands (ev): + + -2.4724 -0.0530 10.7021 10.8979 + + k =-0.0004-1.0011 0.0003 ( 174 PWs) bands (ev): + + 0.4356 0.5114 7.1161 7.2223 + + k = 0.5005 0.5009-0.5005 ( 168 PWs) bands (ev): + + -2.4184 -0.1790 10.8010 10.8775 + + k = 1.0011 0.0004 0.0004 ( 174 PWs) bands (ev): + + 0.4453 0.5011 7.1519 7.1879 + + k =-0.0004 0.0003-1.0011 ( 174 PWs) bands (ev): + + 0.4505 0.4954 7.1593 7.1811 + + k = 0.5002-0.5002-0.5002 ( 168 PWs) bands (ev): + + -2.4735 -0.0981 10.7130 10.9427 + + highest occupied level (ev): 13.6760 + +! total energy = -22.40160920 Ry + estimated scf accuracy < 3.0E-09 Ry + + convergence has been achieved in 4 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.01150624 -0.01957838 0.00884705 + atom 2 type 1 force = 0.01150624 0.01957838 -0.00884705 + + Total force = 0.034467 Total SCF correction = 0.000020 + + + Computing stress (Cartesian axis) and pressure + + total stress (Ry/bohr**3) (kbar) P= -902.87 + -0.00613633 0.00008940 -0.00008788 -902.69 13.15 -12.93 + 0.00008940 -0.00614004 -0.00010385 13.15 -903.23 -15.28 + -0.00008788 -0.00010385 -0.00613635 -12.93 -15.28 -902.69 + + + Entering Dynamics; it = 3 time = 0.00048 pico-seconds + + new lattice vectors (alat unit) : + -0.499228850 0.000761679 0.499234862 + -0.000801920 0.499193401 0.499194620 + -0.499207354 0.499212146 0.000783175 + new unit-cell volume = 78.0530 (a.u.)^3 + new positions in cryst coord +C -0.000081862 -0.001524024 0.001689030 +C 0.255081862 0.246524024 0.248310970 + new positions in cart coord (alat unit) +C -0.000801086 0.000082339 -0.000800330 +C -0.251500580 0.247217309 0.250603696 + + Ekin = 0.00453835 Ry T = 138.9 K Etot = -22.39707085 + new unit-cell volume = 78.05297 a.u.^3 ( 11.56626 Ang^3 ) + density = 3.44869 g/cm^3 + +CELL_PARAMETERS (alat= 6.80000000) + -0.499228850 0.000761679 0.499234862 + -0.000801920 0.499193401 0.499194620 + -0.499207354 0.499212146 0.000783175 + +ATOMIC_POSITIONS (crystal) +C -0.0000818621 -0.0015240244 0.0016890298 +C 0.2550818621 0.2465240244 0.2483109702 + + + + Maximum number of iterations reached, stopping + + Writing all to output data dir ./tmp/carbon_vc_md.save/ + + init_run : 0.11s CPU 0.12s WALL ( 1 calls) + electrons : 0.17s CPU 0.19s WALL ( 3 calls) + update_pot : 0.06s CPU 0.06s WALL ( 2 calls) + forces : 0.04s CPU 0.04s WALL ( 3 calls) + stress : 0.07s CPU 0.07s WALL ( 3 calls) + + Called by init_run: + wfcinit : 0.03s CPU 0.03s WALL ( 1 calls) + potinit : 0.01s CPU 0.01s WALL ( 1 calls) + hinit0 : 0.07s CPU 0.07s WALL ( 1 calls) + + Called by electrons: + c_bands : 0.13s CPU 0.15s WALL ( 17 calls) + sum_band : 0.02s CPU 0.02s WALL ( 17 calls) + v_of_rho : 0.01s CPU 0.01s WALL ( 18 calls) + mix_rho : 0.00s CPU 0.00s WALL ( 17 calls) + + Called by c_bands: + init_us_2 : 0.01s CPU 0.01s WALL ( 328 calls) + init_us_2:cp : 0.01s CPU 0.01s WALL ( 328 calls) + cegterg : 0.12s CPU 0.13s WALL ( 136 calls) + + Called by *egterg: + cdiaghg : 0.02s CPU 0.02s WALL ( 364 calls) + h_psi : 0.10s CPU 0.12s WALL ( 404 calls) + g_psi : 0.00s CPU 0.00s WALL ( 260 calls) + + Called by h_psi: + h_psi:calbec : 0.01s CPU 0.01s WALL ( 404 calls) + vloc_psi : 0.09s CPU 0.10s WALL ( 404 calls) + add_vuspsi : 0.00s CPU 0.00s WALL ( 404 calls) + + General routines + calbec : 0.01s CPU 0.01s WALL ( 524 calls) + fft : 0.02s CPU 0.02s WALL ( 70 calls) + ffts : 0.00s CPU 0.00s WALL ( 17 calls) + fftw : 0.08s CPU 0.09s WALL ( 3642 calls) + + Parallel routines + + PWSCF : 0.50s CPU 0.54s WALL + + + This run was terminated on: 16: 5:42 27Aug2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL diff --git a/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/low/vc-md/tmp/carbon_vc_md.save/data-file-schema.xml b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/low/vc-md/tmp/carbon_vc_md.save/data-file-schema.xml new file mode 100644 index 0000000000..a76e126d16 --- /dev/null +++ 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ecutwfc = 25.0 + ecutrho = 100.0 + occupations = 'fixed' +/ +&ELECTRONS + conv_thr = 1.0d-8 + mixing_beta = 0.5 + diagonalization = 'david' +/ +&IONS + ion_dynamics = 'bfgs' +/ +&CELL + cell_dynamics = 'bfgs' + press = 0.0 + press_conv_thr = 0.5 + cell_dofree = 'all' +/ +ATOMIC_SPECIES + C 12.0107 C.UPF +ATOMIC_POSITIONS crystal + C 0.000 0.000 0.000 + C 0.255 0.245 0.250 +CELL_PARAMETERS alat + -0.500 0.000 0.500 + 0.000 0.500 0.500 + -0.500 0.500 0.000 +K_POINTS automatic + 2 2 2 0 0 0 diff --git a/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/low/vc-relax/pwscf.out b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/low/vc-relax/pwscf.out new file mode 100644 index 0000000000..483730f9f7 --- /dev/null +++ b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/low/vc-relax/pwscf.out @@ -0,0 +1,677 @@ + + Program PWSCF v.7.0 starts on 27Aug2026 at 16: 5:38 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 1 processors + + MPI processes distributed on 1 nodes + 10756 MiB available memory on the printing compute node when the environment starts + + Reading input from pwscf.in + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + file C.UPF: wavefunction(s) 3d renormalized + Message from routine setup: + using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead + + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + G-vector sticks info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Sum 163 163 55 1363 1363 283 + + Using Slab Decomposition + + + + bravais-lattice index = 0 + lattice parameter (alat) = 6.8000 a.u. + unit-cell volume = 78.6080 (a.u.)^3 + number of atoms/cell = 2 + number of atomic types = 1 + number of electrons = 8.00 + number of Kohn-Sham states= 4 + kinetic-energy cutoff = 25.0000 Ry + charge density cutoff = 100.0000 Ry + scf convergence threshold = 1.0E-08 + mixing beta = 0.5000 + number of iterations used = 8 plain mixing + energy convergence thresh.= 1.0E-04 + force convergence thresh. = 1.0E-03 + press convergence thresh. = 5.0E-01 + Exchange-correlation= SLA PZ NOGX NOGC + ( 1 1 0 0 0 0 0) + nstep = 3 + + + celldm(1)= 6.800000 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( -0.500000 0.000000 0.500000 ) + a(2) = ( 0.000000 0.500000 0.500000 ) + a(3) = ( -0.500000 0.500000 0.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -1.000000 -1.000000 1.000000 ) + b(2) = ( 1.000000 1.000000 1.000000 ) + b(3) = ( -1.000000 1.000000 -1.000000 ) + + + PseudoPot. # 1 for C read from file: + /home/j1k/repositories/quantum_espresso/q-e-qe-7.6/pseudo/C.UPF + MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53 + Pseudo is Norm-conserving, Zval = 4.0 + Generated by new atomic code, or converted to UPF format + Using radial grid of 461 points, 2 beta functions with: + l(1) = 0 + l(2) = 1 + + atomic species valence mass pseudopotential + C 4.00 12.01070 C ( 1.00) + + 2 Sym. Ops. (no inversion) found + + + + Cartesian axes + + site n. atom positions (alat units) + 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 C tau( 2) = ( -0.2525000 0.2475000 0.2500000 ) + + number of k points= 6 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 + k( 2) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.5000000 + k( 3) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.5000000 + k( 4) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000 + k( 5) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.2500000 + k( 6) = ( 0.0000000 0.0000000 -1.0000000), wk = 0.2500000 + + Dense grid: 1363 G-vectors FFT dimensions: ( 15, 15, 15) + + Estimated max dynamical RAM per process > 1.13 MB + + Initial potential from superposition of free atoms + + starting charge 7.9999, renormalised to 8.0000 + Starting wfcs are 18 randomized atomic wfcs + + total cpu time spent up to now is 0.1 secs + + per-process dynamical memory: 7.7 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-02, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.2 secs + + total energy = -22.40342382 Ry + estimated scf accuracy < 0.14362724 Ry + + iteration # 2 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.80E-03, avg # of iterations = 1.0 + + total cpu time spent up to now is 0.2 secs + + total energy = -22.39786846 Ry + estimated scf accuracy < 0.02401524 Ry + + iteration # 3 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.00E-04, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.2 secs + + total energy = -22.39991366 Ry + estimated scf accuracy < 0.00024893 Ry + + iteration # 4 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.11E-06, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.2 secs + + total energy = -22.39994361 Ry + estimated scf accuracy < 0.00001169 Ry + + iteration # 5 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.46E-07, avg # of iterations = 2.3 + + total cpu time spent up to now is 0.2 secs + + total energy = -22.39994521 Ry + estimated scf accuracy < 0.00000005 Ry + + iteration # 6 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.36E-10, avg # of iterations = 4.8 + + total cpu time spent up to now is 0.2 secs + + total energy = -22.39994531 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 7 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.65E-10, avg # of iterations = 1.7 + + total cpu time spent up to now is 0.2 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev): + + -8.2473 13.2758 13.4747 13.6718 + + k = 0.5000-0.5000 0.5000 ( 168 PWs) bands (ev): + + -2.4925 -0.1193 10.6443 10.9003 + + k = 0.0000-1.0000 0.0000 ( 174 PWs) bands (ev): + + 0.3977 0.4781 7.0897 7.1778 + + k =-0.5000-0.5000-0.5000 ( 168 PWs) bands (ev): + + -2.5251 -0.0431 10.6724 10.8220 + + k = 0.5000 0.5000-0.5000 ( 168 PWs) bands (ev): + + -2.4580 -0.1978 10.7226 10.8686 + + k = 0.0000 0.0000-1.0000 ( 174 PWs) bands (ev): + + 0.4356 0.4390 7.1336 7.1367 + + highest occupied level (ev): 13.6718 + +! total energy = -22.39994531 Ry + estimated scf accuracy < 5.6E-09 Ry + + The total energy is the sum of the following terms: + one-electron contribution = 7.97826174 Ry + hartree contribution = 2.04237621 Ry + xc contribution = -7.07143819 Ry + ewald contribution = -25.34914506 Ry + + convergence has been achieved in 7 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.01883611 -0.01883611 0.00050239 + atom 2 type 1 force = 0.01883611 0.01883611 -0.00050239 + + Total force = 0.037679 Total SCF correction = 0.000008 + + + Computing stress (Cartesian axis) and pressure + + total stress (Ry/bohr**3) (kbar) P= -916.13 + -0.00622896 0.00000290 -0.00011693 -916.31 0.43 -17.20 + 0.00000290 -0.00622896 -0.00011693 0.43 -916.31 -17.20 + -0.00011693 -0.00011693 -0.00622522 -17.20 -17.20 -915.76 + + + BFGS Geometry Optimization + Energy error = 0.0E+00 Ry + Gradient error = 1.9E-02 Ry/Bohr + Cell gradient error = 9.2E+02 kbar + + number of scf cycles = 1 + number of bfgs steps = 0 + + enthalpy new = -22.3999453064 Ry + + new trust radius = 0.2761820407 bohr + new conv_thr = 0.0000000100 Ry + + new unit-cell volume = 47.31052 a.u.^3 ( 7.01070 Ang^3 ) + density = 5.68966 g/cm^3 + +CELL_PARAMETERS (alat= 6.80000000) + -0.423599588 -0.001497802 0.423646303 + -0.001425361 0.420676425 0.420723140 + -0.422101786 0.422101786 0.000000000 + +ATOMIC_POSITIONS (crystal) +C 0.0056139125 -0.0054661495 -0.0000738815 +C 0.2493860875 0.2504661495 0.2500738815 + + + + Writing config-only to output data dir ./tmp/carbon_vc_relax.save/ + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 6.829E-02 0.000E+00 + extrapolated charge 2.70778, renormalised to 8.00000 + + total cpu time spent up to now is 0.3 secs + + per-process dynamical memory: 8.4 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 6.2 + + negative rho (up, down): 1.303E-02 0.000E+00 + + total cpu time spent up to now is 0.3 secs + + total energy = -22.03157920 Ry + estimated scf accuracy < 0.92224858 Ry + + iteration # 2 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-02, avg # of iterations = 2.0 + + negative rho (up, down): 7.842E-05 0.000E+00 + + total cpu time spent up to now is 0.3 secs + + total energy = -22.21640100 Ry + estimated scf accuracy < 0.11242645 Ry + + iteration # 3 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.41E-03, avg # of iterations = 1.0 + + total cpu time spent up to now is 0.3 secs + + total energy = -22.21714259 Ry + estimated scf accuracy < 0.01077848 Ry + + iteration # 4 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.35E-04, avg # of iterations = 1.0 + + total cpu time spent up to now is 0.3 secs + + total energy = -22.21732492 Ry + estimated scf accuracy < 0.00012357 Ry + + iteration # 5 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.54E-06, avg # of iterations = 2.2 + + total cpu time spent up to now is 0.3 secs + + total energy = -22.21734753 Ry + estimated scf accuracy < 0.00000236 Ry + + iteration # 6 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.94E-08, avg # of iterations = 2.5 + + total cpu time spent up to now is 0.3 secs + + total energy = -22.21734818 Ry + estimated scf accuracy < 0.00000030 Ry + + iteration # 7 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.70E-09, avg # of iterations = 3.0 + + total cpu time spent up to now is 0.3 secs + + total energy = -22.21734820 Ry + estimated scf accuracy < 0.00000076 Ry + + iteration # 8 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.70E-09, avg # of iterations = 2.2 + + total cpu time spent up to now is 0.3 secs + + total energy = -22.21734824 Ry + estimated scf accuracy < 0.00000006 Ry + + iteration # 9 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.97E-10, avg # of iterations = 3.2 + + total cpu time spent up to now is 0.3 secs + + total energy = -22.21734827 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 10 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.67E-10, avg # of iterations = 1.2 + + total cpu time spent up to now is 0.3 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev): + + -5.2442 23.5769 23.8556 24.1617 + + k = 0.5943-0.5902 0.5922 ( 168 PWs) bands (ev): + + 3.7692 4.1335 19.4189 19.8392 + + k = 0.0001-1.1845-0.0041 ( 174 PWs) bands (ev): + + 6.9053 6.9422 13.9493 14.0527 + + k =-0.5942-0.5942-0.5963 ( 168 PWs) bands (ev): + + 3.7281 4.2807 19.4347 19.6829 + + k = 0.5901 0.5901-0.5881 ( 168 PWs) bands (ev): + + 3.8152 3.9812 19.5740 19.8105 + + k =-0.0041-0.0041-1.1843 ( 174 PWs) bands (ev): + + 6.9151 6.9242 13.9996 14.0149 + + highest occupied level (ev): 24.1617 + +! total energy = -22.21734826 Ry + estimated scf accuracy < 3.8E-09 Ry + + The total energy is the sum of the following terms: + one-electron contribution = 14.16092300 Ry + hartree contribution = 1.66734465 Ry + xc contribution = -8.02494900 Ry + ewald contribution = -30.02066691 Ry + + convergence has been achieved in 10 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.06180616 0.06180616 -0.00019792 + atom 2 type 1 force = -0.06180616 -0.06180616 0.00019792 + + Total force = 0.123613 Total SCF correction = 0.000002 + + + Computing stress (Cartesian axis) and pressure + + total stress (Ry/bohr**3) (kbar) P= 4338.80 + 0.02949335 -0.00001480 0.00171486 4338.62 -2.18 252.27 + -0.00001480 0.02949335 0.00171486 -2.18 4338.62 252.27 + 0.00171486 0.00171486 0.02949698 252.27 252.27 4339.15 + + Energy error = 1.8E-01 Ry + Gradient error = 6.2E-02 Ry/Bohr + Cell gradient error = 4.3E+03 kbar + + number of scf cycles = 2 + number of bfgs steps = 1 + + enthalpy old = -22.3999453064 Ry + enthalpy new = -22.2173482638 Ry + + CASE: enthalpy _new > enthalpy _old + + new trust radius = 0.0707695799 bohr + new conv_thr = 0.0000000100 Ry + + new unit-cell volume = 68.80864 a.u.^3 ( 10.19639 Ang^3 ) + density = 3.91202 g/cm^3 + +CELL_PARAMETERS (alat= 6.80000000) + -0.478697939 -0.000417619 0.478710964 + -0.000397421 0.477882899 0.477895924 + -0.478280320 0.478280320 0.000000000 + +ATOMIC_POSITIONS (crystal) +C 0.0015652783 -0.0015240788 -0.0000205997 +C 0.2534347217 0.2465240788 0.2500205997 + + + + Writing config-only to output data dir ./tmp/carbon_vc_relax.save/ + NEW-OLD atomic charge density approx. for the potential + extrapolated charge 10.49945, renormalised to 8.00000 + + total cpu time spent up to now is 0.4 secs + + per-process dynamical memory: 8.2 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 5.3 + + total cpu time spent up to now is 0.4 secs + + total energy = -22.37450098 Ry + estimated scf accuracy < 0.01002980 Ry + + iteration # 2 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.25E-04, avg # of iterations = 3.0 + + total cpu time spent up to now is 0.4 secs + + total energy = -22.44557701 Ry + estimated scf accuracy < 0.01956889 Ry + + iteration # 3 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.25E-04, avg # of iterations = 1.0 + + total cpu time spent up to now is 0.4 secs + + total energy = -22.43923807 Ry + estimated scf accuracy < 0.01085646 Ry + + iteration # 4 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.25E-04, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.5 secs + + total energy = -22.44062523 Ry + estimated scf accuracy < 0.00013333 Ry + + iteration # 5 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.67E-06, avg # of iterations = 1.7 + + total cpu time spent up to now is 0.5 secs + + total energy = -22.44058599 Ry + estimated scf accuracy < 0.00008505 Ry + + iteration # 6 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.06E-06, avg # of iterations = 1.8 + + total cpu time spent up to now is 0.5 secs + + total energy = -22.44059205 Ry + estimated scf accuracy < 0.00000181 Ry + + iteration # 7 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.27E-08, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.5 secs + + total energy = -22.44059243 Ry + estimated scf accuracy < 0.00000018 Ry + + iteration # 8 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.26E-09, avg # of iterations = 1.0 + + total cpu time spent up to now is 0.5 secs + + total energy = -22.44059234 Ry + estimated scf accuracy < 0.00000015 Ry + + iteration # 9 ecut= 25.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.88E-09, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.5 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev): + + -7.6010 15.7069 15.7843 15.8681 + + k = 0.5232-0.5223 0.5227 ( 168 PWs) bands (ev): + + -1.0391 0.7778 12.6931 12.7875 + + k = 0.0000-1.0454-0.0009 ( 174 PWs) bands (ev): + + 1.9301 1.9342 8.6253 8.6982 + + k =-0.5231-0.5231-0.5236 ( 168 PWs) bands (ev): + + -1.0245 0.8037 12.6882 12.7407 + + k = 0.5222 0.5222-0.5218 ( 168 PWs) bands (ev): + + -1.0558 0.7538 12.7379 12.7943 + + k =-0.0009-0.0009-1.0454 ( 174 PWs) bands (ev): + + 1.9311 1.9322 8.6619 8.6626 + + highest occupied level (ev): 15.8681 + +! total energy = -22.44059236 Ry + estimated scf accuracy < 4.3E-10 Ry + + The total energy is the sum of the following terms: + one-electron contribution = 9.42217134 Ry + hartree contribution = 1.94056750 Ry + xc contribution = -7.30324522 Ry + ewald contribution = -26.50008599 Ry + + convergence has been achieved in 9 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.00725136 -0.00725136 -0.00034893 + atom 2 type 1 force = 0.00725136 0.00725136 0.00034893 + + Total force = 0.014511 Total SCF correction = 0.000003 + + + Computing stress (Cartesian axis) and pressure + + total stress (Ry/bohr**3) (kbar) P= -225.01 + -0.00152917 -0.00000646 0.00003160 -224.95 -0.95 4.65 + -0.00000646 -0.00152917 0.00003160 -0.95 -224.95 4.65 + 0.00003160 0.00003160 -0.00153048 4.65 4.65 -225.14 + + Energy error = 4.1E-02 Ry + Gradient error = 7.3E-03 Ry/Bohr + Cell gradient error = 2.3E+02 kbar + + number of scf cycles = 3 + number of bfgs steps = 1 + + enthalpy old = -22.3999453064 Ry + enthalpy new = -22.4405923590 Ry + + CASE: enthalpy _new < enthalpy _old + + new trust radius = 0.0221463754 bohr + + The maximum number of steps has been reached. + + End of BFGS Geometry Optimization + new unit-cell volume = 66.13411 a.u.^3 ( 9.80006 Ang^3 ) + density = 4.07023 g/cm^3 + +CELL_PARAMETERS (alat= 6.80000000) + -0.471674750 0.000438080 0.471659484 + 0.000253924 0.472366755 0.472351624 + -0.472112831 0.472112831 -0.000000000 + +ATOMIC_POSITIONS (crystal) +C 0.0029618955 -0.0030739067 0.0000560056 +C 0.2520381045 0.2480739067 0.2499439944 + + + + Writing config-only to output data dir ./tmp/carbon_vc_relax.save/ + NEW-OLD atomic charge density approx. for the potential + extrapolated charge 7.67648, renormalised to 8.00000 + + Writing all to output data dir ./tmp/carbon_vc_relax.save/ + + init_run : 0.12s CPU 0.12s WALL ( 1 calls) + electrons : 0.18s CPU 0.21s WALL ( 3 calls) + update_pot : 0.08s CPU 0.08s WALL ( 3 calls) + forces : 0.04s CPU 0.04s WALL ( 3 calls) + stress : 0.07s CPU 0.07s WALL ( 3 calls) + + Called by init_run: + wfcinit : 0.02s CPU 0.02s WALL ( 1 calls) + potinit : 0.01s CPU 0.01s WALL ( 1 calls) + hinit0 : 0.08s CPU 0.08s WALL ( 1 calls) + + Called by electrons: + c_bands : 0.14s CPU 0.16s WALL ( 26 calls) + sum_band : 0.02s CPU 0.03s WALL ( 26 calls) + v_of_rho : 0.01s CPU 0.01s WALL ( 30 calls) + mix_rho : 0.00s CPU 0.01s WALL ( 26 calls) + + Called by c_bands: + init_us_2 : 0.01s CPU 0.01s WALL ( 354 calls) + init_us_2:cp : 0.01s CPU 0.01s WALL ( 354 calls) + cegterg : 0.13s CPU 0.14s WALL ( 156 calls) + + Called by *egterg: + cdiaghg : 0.02s CPU 0.02s WALL ( 504 calls) + h_psi : 0.11s CPU 0.12s WALL ( 522 calls) + g_psi : 0.00s CPU 0.00s WALL ( 360 calls) + + Called by h_psi: + h_psi:calbec : 0.01s CPU 0.01s WALL ( 522 calls) + vloc_psi : 0.09s CPU 0.10s WALL ( 522 calls) + add_vuspsi : 0.00s CPU 0.00s WALL ( 522 calls) + + General routines + calbec : 0.01s CPU 0.01s WALL ( 612 calls) + fft : 0.02s CPU 0.02s WALL ( 105 calls) + ffts : 0.00s CPU 0.00s WALL ( 26 calls) + fftw : 0.08s CPU 0.09s WALL ( 4516 calls) + davcio : 0.00s CPU 0.00s WALL ( 6 calls) + + Parallel routines + + PWSCF : 0.54s CPU 0.58s WALL + + + This run was terminated on: 16: 5:39 27Aug2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= +STOP 3 diff --git a/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/low/vc-relax/tmp/carbon_vc_relax.save/data-file-schema.xml b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/low/vc-relax/tmp/carbon_vc_relax.save/data-file-schema.xml new file mode 100644 index 0000000000..5863873749 --- /dev/null +++ b/nexus/nexus/tests/test_pwscf_analyzer_files/qe_7_0/low/vc-relax/tmp/carbon_vc_relax.save/data-file-schema.xml @@ -0,0 +1,1013 @@ + + + + + QEXSD_21.11.01 + XML file generated by PWSCF + This run was terminated on: 16: 5:39 27 Aug 2026 + + + + 1 + 1 + 1 + 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