diff --git a/CHANGELOG.md b/CHANGELOG.md
index 4e0d10726..874ef4698 100644
--- a/CHANGELOG.md
+++ b/CHANGELOG.md
@@ -1,3 +1,28 @@
+## v4.7.0
+
+### ✨ New features
+
+* Add `nbands_factor` logic into PdosWorkChain [[1020b02](https://github.com/aiidateam/aiida-quantumespresso/commit/1020b02c76bd3ae9783087bdf5f796380a7fdf3b)]
+* ✨ `PwParser`: Add the XML schema for Quantum ESPRESSO v7.3.1 [[57e7463](https://github.com/aiidateam/aiida-quantumespresso/commit/57e7463c5727775d6a0470a41d1aca0ec4083b9a)]
+* `XspectraCrystalWorkChain`: Enable Symmetry Data Inputs [[b79189d](https://github.com/aiidateam/aiida-quantumespresso/commit/b79189d7ce4756e846ab39c567ba4681474741ed)]
+* Add calcjob, parser and base workchain plugin for `bands.x` [[651fd01](https://github.com/aiidateam/aiida-quantumespresso/commit/651fd0142a965ca1b03cc52f0f2f8d960936a1cd)]
+
+### 👌 Improvements
+
+* `PpCalculation`: Make parsing of output files optional [[bc0d815](https://github.com/aiidateam/aiida-quantumespresso/commit/bc0d8156f3f206b76e15f0f0c0742d8b579b4722)]
+
+### 🐛 Bug fixes
+
+* CLI: Fix bug in `aiida-quantumespresso workflow launc pw-base` [[ea76d9b](https://github.com/aiidateam/aiida-quantumespresso/commit/ea76d9b37f78315bbf93f93fa56460c7dfe0652a)]
+
+### 📚 Documentation
+
+* Docs: Fix build by pinning `sphinx-autoapi~=3.0.0` [[91c3e1d](https://github.com/aiidateam/aiida-quantumespresso/commit/91c3e1d35939491663a697d201dcccdf90c076c6)]
+
+### ♻️ Refactor
+
+* `get_xspectra_structures`: Refactor and Improve Code [[210c40b](https://github.com/aiidateam/aiida-quantumespresso/commit/210c40bbc3445f55155bbb855d320afa00fa347e)]
+
## v4.6.0
This minor release provides several improvements and bug fixes, mostly related to the `HubbardStructureData` and XPS/XAS calculations.
diff --git a/src/aiida_quantumespresso/__init__.py b/src/aiida_quantumespresso/__init__.py
index 6adb902b0..bc198334b 100644
--- a/src/aiida_quantumespresso/__init__.py
+++ b/src/aiida_quantumespresso/__init__.py
@@ -1,3 +1,3 @@
# -*- coding: utf-8 -*-
"""The official AiiDA plugin for Quantum ESPRESSO."""
-__version__ = '4.6.0'
+__version__ = '4.7.0'
diff --git a/src/aiida_quantumespresso/calculations/pp.py b/src/aiida_quantumespresso/calculations/pp.py
index e0c1c0ca9..31cf09955 100644
--- a/src/aiida_quantumespresso/calculations/pp.py
+++ b/src/aiida_quantumespresso/calculations/pp.py
@@ -1,9 +1,11 @@
# -*- coding: utf-8 -*-
"""`CalcJob` implementation for the pp.x code of Quantum ESPRESSO."""
import os
+import warnings
from aiida import orm
from aiida.common import datastructures, exceptions
+from aiida.common.warnings import AiidaDeprecationWarning
from aiida_quantumespresso.calculations import _lowercase_dict, _uppercase_dict
from aiida_quantumespresso.utils.convert import convert_input_to_namelist_entry
@@ -82,7 +84,9 @@ def define(cls, spec):
spec.input('metadata.options.output_filename', valid_type=str, default=cls._DEFAULT_OUTPUT_FILE)
spec.input('metadata.options.parser_name', valid_type=str, default='quantumespresso.pp')
spec.input('metadata.options.withmpi', valid_type=bool, default=True)
- spec.input('metadata.options.keep_plot_file', valid_type=bool, default=False)
+ spec.input('metadata.options.keep_plot_file', valid_type=bool, required=False)
+ spec.input('metadata.options.keep_data_files', valid_type=bool, default=False)
+ spec.input('metadata.options.parse_data_files', valid_type=bool, default=True)
spec.output('output_parameters', valid_type=orm.Dict)
spec.output('output_data', valid_type=orm.ArrayData)
@@ -218,10 +222,16 @@ def prepare_for_submission(self, folder): # pylint: disable=too-many-branches,t
# distinguish them from one another. The `fileout` filename will be the full data filename with the `fileout`
# value as a suffix.
retrieve_tuples = [self._FILEOUT, (f'{self._FILPLOT}_*{self._FILEOUT}', '.', 0)]
-
- if self.inputs.metadata.options.keep_plot_file:
+ if 'keep_plot_file' in self.inputs.metadata.options:
+ self.inputs.metadata.options.keep_data_files = self.inputs.metadata.options.keep_plot_file
+ warnings.warn(
+ "The input parameter 'keep_plot_file' is deprecated and will be removed in version 5.0.0. "
+ "Please use 'keep_data_files' instead.", AiidaDeprecationWarning
+ )
+ if self.inputs.metadata.options.keep_data_files:
calcinfo.retrieve_list.extend(retrieve_tuples)
- else:
+ # If we do not want to parse the retrieved files, temporary retrieval is meaningless
+ elif self.inputs.metadata.options.parse_data_files:
calcinfo.retrieve_temporary_list.extend(retrieve_tuples)
return calcinfo
diff --git a/src/aiida_quantumespresso/parsers/parse_xml/parse.py b/src/aiida_quantumespresso/parsers/parse_xml/parse.py
index ef5994e82..df2bcfadc 100644
--- a/src/aiida_quantumespresso/parsers/parse_xml/parse.py
+++ b/src/aiida_quantumespresso/parsers/parse_xml/parse.py
@@ -295,7 +295,9 @@ def parse_xml_post_6_2(xml):
num_k_points = band_structure['nks']
num_electrons = band_structure['nelec']
- num_atomic_wfc = band_structure['num_of_atomic_wfc']
+
+ # In schema v240411 (QE v7.3.1), the `number_of_atomic_wfc` is moved to the `atomic_structure` tag as an attribute
+ num_atomic_wfc = band_structure.get('num_of_atomic_wfc', None) or outputs['atomic_structure']['@num_of_atomic_wfc']
num_bands = band_structure.get('nbnd', None)
num_bands_up = band_structure.get('nbnd_up', None)
num_bands_down = band_structure.get('nbnd_dw', None)
diff --git a/src/aiida_quantumespresso/parsers/parse_xml/schemas/qes_240411.xsd b/src/aiida_quantumespresso/parsers/parse_xml/schemas/qes_240411.xsd
new file mode 100644
index 000000000..160930fb2
--- /dev/null
+++ b/src/aiida_quantumespresso/parsers/parse_xml/schemas/qes_240411.xsd
@@ -0,0 +1,1391 @@
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
diff --git a/src/aiida_quantumespresso/parsers/pp.py b/src/aiida_quantumespresso/parsers/pp.py
index 6132eee27..d4e41881b 100644
--- a/src/aiida_quantumespresso/parsers/pp.py
+++ b/src/aiida_quantumespresso/parsers/pp.py
@@ -117,35 +117,35 @@ def get_key_from_filename(filename):
matches = re.search(pattern, filename)
return matches.group(1)
- for filename in filenames:
- # Directly parse the retrieved files after reading them to memory (`data_raw`). The raw data
- # of each file is released from memory after parsing, to improve memory usage.
- if filename.endswith(filename_suffix):
- # Read the file to memory
- try:
- with file_opener(filename) as handle:
- data_raw = handle.read()
- except OSError:
- return self.exit_codes.ERROR_OUTPUT_DATAFILE_READ.format(filename=filename)
- # Parse the file
- try:
- key = get_key_from_filename(filename)
- data_parsed.append((key, parsers[iflag](data_raw, self.units_dict[parsed_data['plot_num']])))
- del data_raw
- except Exception as exception: # pylint: disable=broad-except
- return self.exit_codes.ERROR_OUTPUT_DATAFILE_PARSE.format(filename=filename, exception=exception)
-
- # If we don't have any parsed files, we exit. Note that this will not catch the case where there should be more
- # than one file, but the engine did not retrieve all of them. Since often we anyway don't know how many files
- # should be retrieved there really is no way to check this explicitly.
- if not data_parsed:
- return self.exit_codes.ERROR_OUTPUT_DATAFILE_MISSING.format(filename=filename_prefix)
-
- # Create output nodes
- if len(data_parsed) == 1:
- self.out('output_data', data_parsed[0][1])
- else:
- self.out('output_data_multiple', dict(data_parsed))
+ if self.node.base.attributes.get('parse_data_files'):
+ for filename in filenames:
+ # Directly parse the retrieved files after reading them to memory (`data_raw`). The raw data
+ # of each file is released from memory after parsing, to improve memory usage.
+ if filename.endswith(filename_suffix):
+ # Read the file to memory
+ try:
+ with file_opener(filename) as handle:
+ data_raw = handle.read()
+ except OSError:
+ return self.exit_codes.ERROR_OUTPUT_DATAFILE_READ.format(filename=filename)
+ # Parse the file
+ try:
+ key = get_key_from_filename(filename)
+ data_parsed.append((key, parsers[iflag](data_raw, self.units_dict[parsed_data['plot_num']])))
+ del data_raw
+ except Exception as exception: # pylint: disable=broad-except
+ return self.exit_codes.ERROR_OUTPUT_DATAFILE_PARSE.format(filename=filename, exception=exception)
+
+ # If we don't have any parsed files, we exit. Note that this will not catch the case where there should be more
+ # than one file, but the engine did not retrieve all of them. Since often we anyway don't know how many files
+ # should be retrieved there really is no way to check this explicitly.
+ if not data_parsed:
+ return self.exit_codes.ERROR_OUTPUT_DATAFILE_MISSING.format(filename=filename_prefix)
+
+ if len(data_parsed) == 1:
+ self.out('output_data', data_parsed[0][1])
+ else:
+ self.out('output_data_multiple', dict(data_parsed))
return self.exit(logs=logs)
diff --git a/src/aiida_quantumespresso/workflows/pdos.py b/src/aiida_quantumespresso/workflows/pdos.py
index 311d8237f..09ec45012 100644
--- a/src/aiida_quantumespresso/workflows/pdos.py
+++ b/src/aiida_quantumespresso/workflows/pdos.py
@@ -118,6 +118,9 @@ def validate_inputs(value, _):
if value['dos']['parameters']['DOS'].get(par, None) is None:
return f'The `{par}`` parameter must be set in case `align_to_fermi` is set to `True`.'
+ if 'nbands_factor' in value and 'nbnd' in value['nscf']['pw']['parameters'].base.attributes.get('SYSTEM', {}):
+ return PdosWorkChain.exit_codes.ERROR_INVALID_INPUT_NUMBER_OF_BANDS.message
+
def validate_scf(value, _):
"""Validate the scf parameters."""
@@ -227,6 +230,9 @@ def define(cls, spec):
'provided by in the `dos` and `projwfc` inputs, since otherwise the '
)
)
+ spec.input('nbands_factor', valid_type=orm.Float, required=False,
+ help='The number of bands for the NSCF calculation is that used for the SCF multiplied by this factor.')
+
spec.expose_inputs(
PwBaseWorkChain,
namespace='scf',
@@ -301,6 +307,8 @@ def define(cls, spec):
message='the PROJWFC sub process failed')
spec.exit_code(404, 'ERROR_SUB_PROCESS_FAILED_BOTH',
message='both the DOS and PROJWFC sub process failed')
+ spec.exit_code(405, 'ERROR_INVALID_INPUT_NUMBER_OF_BANDS',
+ message='Cannot specify both `nbands_factor` and `nscf.pw.parameters.SYSTEM.nbnd`.')
spec.expose_outputs(PwBaseWorkChain, namespace='nscf')
spec.expose_outputs(DosCalculation, namespace='dos')
@@ -426,11 +434,23 @@ def run_nscf(self):
"""
inputs = AttributeDict(self.exposed_inputs(PwBaseWorkChain, 'nscf'))
+
if 'scf' in self.inputs:
inputs.pw.parent_folder = self.ctx.scf_parent_folder
+
+ if 'nbands_factor' in self.inputs:
+ inputs.pw.parameters = inputs.pw.parameters.get_dict()
+ factor = self.inputs.nbands_factor.value
+ parameters = self.ctx.workchain_scf.outputs.output_parameters.get_dict()
+ nbands = int(parameters['number_of_bands'])
+ nelectron = int(parameters['number_of_electrons'])
+ nbnd = max(int(0.5 * nelectron * factor), int(0.5 * nelectron) + 4, nbands)
+ inputs.pw.parameters['SYSTEM']['nbnd'] = nbnd
+
inputs.pw.structure = self.inputs.structure
inputs.metadata.call_link_label = 'nscf'
+
inputs = prepare_process_inputs(PwBaseWorkChain, inputs)
if self.ctx.dry_run:
diff --git a/tests/calculations/test_pp.py b/tests/calculations/test_pp.py
index a837127d3..2f86b206f 100644
--- a/tests/calculations/test_pp.py
+++ b/tests/calculations/test_pp.py
@@ -60,11 +60,11 @@ def test_pp_default(fixture_sandbox, generate_calc_job, generate_inputs, file_re
file_regression.check(input_written, encoding='utf-8', extension='.in')
-def test_pp_keep_plot_file(fixture_sandbox, generate_calc_job, generate_inputs):
+def test_pp_keep_data_files(fixture_sandbox, generate_calc_job, generate_inputs):
"""Test a `PpCalculation` where we want to retrieve the plot file."""
entry_point_name = 'quantumespresso.pp'
inputs = generate_inputs()
- inputs.metadata.options.keep_plot_file = True
+ inputs.metadata.options.keep_data_files = True
calc_info = generate_calc_job(fixture_sandbox, entry_point_name, inputs)
retrieve_list = ['aiida.out', 'aiida.fileout', ('aiida.filplot_*aiida.fileout', '.', 0)]
@@ -80,6 +80,26 @@ def test_pp_keep_plot_file(fixture_sandbox, generate_calc_job, generate_inputs):
assert element in calc_info.retrieve_list
+def test_pp_parse_data_files(fixture_sandbox, generate_calc_job, generate_inputs):
+ """Test a `PpCalculation` where we want to retrieve the plot file."""
+ entry_point_name = 'quantumespresso.pp'
+ inputs = generate_inputs()
+ inputs.metadata.options.parse_data_files = False
+
+ calc_info = generate_calc_job(fixture_sandbox, entry_point_name, inputs)
+ retrieve_list = ['aiida.out']
+ retrieve_temporary_list = []
+ local_copy_list = []
+
+ # When both `keep_data_files` (default) and `parse_data_files` are set to False, the data files won't be pulled.
+ assert isinstance(calc_info, datastructures.CalcInfo)
+ assert sorted(calc_info.local_copy_list) == sorted(local_copy_list)
+ assert sorted(calc_info.retrieve_temporary_list) == sorted(retrieve_temporary_list)
+ assert len(calc_info.retrieve_list) == 1
+ for element in retrieve_list:
+ assert element in calc_info.retrieve_list
+
+
def test_pp_cmdline_setting(fixture_sandbox, generate_calc_job, generate_inputs):
"""Test a `PpCalculation` with user-defined cmdline settings."""
entry_point_name = 'quantumespresso.pp'
diff --git a/tests/parsers/fixtures/pw/default_xml_240411/aiida.out b/tests/parsers/fixtures/pw/default_xml_240411/aiida.out
new file mode 100644
index 000000000..d70675ff7
--- /dev/null
+++ b/tests/parsers/fixtures/pw/default_xml_240411/aiida.out
@@ -0,0 +1,1259 @@
+
+ Program PWSCF v.7.3.1 starts on 24Jul2024 at 16:39:13
+
+ 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 12 processors
+
+ MPI processes distributed on 1 nodes
+ 35534 MiB available memory on the printing compute node when the environment starts
+
+ Reading input from aiida.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
+ Message from routine setup:
+ using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
+
+ K-points division: npool = 3
+ R & G space division: proc/nbgrp/npool/nimage = 4
+ Subspace diagonalization in iterative solution of the eigenvalue problem:
+ a serial algorithm will be used
+
+
+ Parallelization info
+ --------------------
+ sticks: dense smooth PW G-vecs: dense smooth PW
+ Min 219 109 37 4315 1545 284
+ Max 220 110 38 4316 1546 285
+ Sum 877 439 151 17261 6183 1139
+
+ Using Slab Decomposition
+
+
+
+ bravais-lattice index = 0
+ lattice parameter (alat) = 7.3075 a.u.
+ unit-cell volume = 275.9279 (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 = 30.0000 Ry
+ charge density cutoff = 240.0000 Ry
+ scf convergence threshold = 8.0E-10
+ mixing beta = 0.4000
+ number of iterations used = 8 plain mixing
+ energy convergence thresh.= 2.0E-04
+ force convergence thresh. = 1.0E-03
+ press convergence thresh. = 5.0E-01
+ Exchange-correlation= PBESOL
+ ( 1 4 10 8 0 0 0)
+ nstep = 50
+
+
+ celldm(1)= 7.307523 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) = ( 1.000000 0.000000 0.000000 )
+ a(2) = ( 0.500000 0.866025 0.000000 )
+ a(3) = ( 0.500000 0.288675 0.816497 )
+
+ reciprocal axes: (cart. coord. in units 2 pi/alat)
+ b(1) = ( 1.000000 -0.577350 -0.408248 )
+ b(2) = ( 0.000000 1.154701 -0.408248 )
+ b(3) = ( 0.000000 0.000000 1.224745 )
+
+
+ PseudoPot. # 1 for Si read from file:
+ ./pseudo/Si.pbesol-n-rrkjus_psl.1.0.0.UPF
+ MD5 check sum: c4212819de858c94c3a1644338846ac9
+ Pseudo is Ultrasoft + core correction, Zval = 4.0
+ Generated using "atomic" code by A. Dal Corso v.6.0 svn rev. 13079
+ Using radial grid of 1141 points, 6 beta functions with:
+ l(1) = 0
+ l(2) = 0
+ l(3) = 1
+ l(4) = 1
+ l(5) = 2
+ l(6) = 2
+ Q(r) pseudized with 0 coefficients
+
+
+ atomic species valence mass pseudopotential
+ Si 4.00 28.08500 Si( 1.00)
+
+ 12 Sym. Ops., with inversion, found ( 6 have fractional translation)
+
+
+ s frac. trans.
+
+--- SYMMETRIES REMOVED ---
+
+--- K-POINTS REMOVED ---
+
+--- MEMORY INFO REMOVED ---
+
+ Initial potential from superposition of free atoms
+
+ starting charge 7.9989, renormalised to 8.0000
+ Starting wfcs are 8 randomized atomic wfcs
+
+ total cpu time spent up to now is 0.4 secs
+
+ Self-consistent Calculation
+
+ iteration # 1 ecut= 30.00 Ry beta= 0.40
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 102 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 35243 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 1.00E-02, avg # of iterations = 3.6
+
+ 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
+ 109 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 35231 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 6.79E-04, avg # of iterations = 1.7
+
+ total cpu time spent up to now is 0.5 secs
+
+ total energy = -22.66564781 Ry
+ estimated scf accuracy < 0.05850370 Ry
+
+ iteration # 2 ecut= 30.00 Ry beta= 0.40
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 109 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 35227 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 7.31E-04, avg # of iterations = 1.0
+
+ total cpu time spent up to now is 0.5 secs
+
+ WARNING: integrated charge= 8.00002111, expected= 8.00000000
+
+ total energy = -22.66198083 Ry
+ estimated scf accuracy < 0.01627960 Ry
+
+ iteration # 3 ecut= 30.00 Ry beta= 0.40
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 110 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 35226 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 2.03E-04, avg # of iterations = 1.5
+
+ total cpu time spent up to now is 0.6 secs
+
+ WARNING: integrated charge= 8.00078523, expected= 8.00000000
+
+ total energy = -22.66258880 Ry
+ estimated scf accuracy < 0.00025387 Ry
+
+ iteration # 4 ecut= 30.00 Ry beta= 0.40
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 110 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 35226 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 3.17E-06, avg # of iterations = 5.5
+
+ total cpu time spent up to now is 0.7 secs
+
+ WARNING: integrated charge= 8.00070298, expected= 8.00000000
+
+ total energy = -22.66281125 Ry
+ estimated scf accuracy < 0.00000803 Ry
+
+ iteration # 5 ecut= 30.00 Ry beta= 0.40
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 110 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 35226 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 1.00E-07, avg # of iterations = 1.8
+
+ total cpu time spent up to now is 0.7 secs
+
+ WARNING: integrated charge= 8.00060768, expected= 8.00000000
+
+ total energy = -22.66279546 Ry
+ estimated scf accuracy < 0.00000021 Ry
+
+ iteration # 6 ecut= 30.00 Ry beta= 0.40
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 110 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 35226 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 2.57E-09, avg # of iterations = 3.0
+
+ total cpu time spent up to now is 0.8 secs
+
+ WARNING: integrated charge= 8.00059538, expected= 8.00000000
+
+ total energy = -22.66279684 Ry
+ estimated scf accuracy < 0.00000005 Ry
+
+ iteration # 7 ecut= 30.00 Ry beta= 0.40
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 110 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 35226 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 6.26E-10, avg # of iterations = 1.8
+
+ total cpu time spent up to now is 0.8 secs
+
+ End of self-consistent calculation
+
+--- OCCUPATIONS REMOVED ---
+
+ the Fermi energy is 6.3641 ev
+
+ WARNING: integrated charge= 8.00060120, expected= 8.00000000
+
+! total energy = -22.66279927 Ry
+ estimated scf accuracy < 1.5E-10 Ry
+ smearing contrib. (-TS) = 0.00000489 Ry
+ internal energy E=F+TS = -22.66280417 Ry
+
+ The total energy is F=E-TS. E is the sum of the following terms:
+ one-electron contribution = 5.01865204 Ry
+ hartree contribution = 1.12199684 Ry
+ xc contribution = -12.12347470 Ry
+ ewald contribution = -16.67997834 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 -0.00000092
+ atom 2 type 1 force = 0.00000000 0.00000000 0.00000092
+ The non-local contrib. to forces
+ atom 1 type 1 force = 0.00000000 0.00000000 -0.00000151
+ atom 2 type 1 force = 0.00000000 -0.00000000 0.00000151
+ 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 0.00000089
+ atom 2 type 1 force = -0.00000000 0.00000000 -0.00000089
+ The core correction contribution to forces
+ atom 1 type 1 force = -0.00000000 -0.00000000 0.00000008
+ atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000008
+ 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 -0.00000039
+ atom 2 type 1 force = 0.00000000 0.00000000 0.00000039
+
+ Total force = 0.000001 Total SCF correction = 0.000001
+ 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= -11.77
+ -0.00008004 0.00000000 -0.00000000 -11.77 0.00 -0.00
+ 0.00000000 -0.00008004 0.00000000 0.00 -11.77 0.00
+ 0.00000000 0.00000000 -0.00008004 0.00 0.00 -11.77
+
+ kinetic stress (kbar) 2158.74 0.00 0.00
+ 0.00 2158.74 -0.00
+ 0.00 -0.00 2158.74
+
+ local stress (kbar) 12.08 0.00 0.00
+ 0.00 12.08 0.00
+ 0.00 0.00 12.08
+
+ nonloc. stress (kbar) 1579.34 -0.00 0.00
+ -0.00 1579.34 -0.00
+ 0.00 -0.00 1579.34
+
+ hartree stress (kbar) 199.39 -0.00 -0.00
+ -0.00 199.39 0.00
+ -0.00 0.00 199.39
+
+ exc-cor stress (kbar) 2850.74 -0.00 -0.00
+ -0.00 2850.74 -0.00
+ -0.00 -0.00 2850.74
+
+ corecor stress (kbar) -3847.88 0.00 -0.00
+ 0.00 -3847.88 0.00
+ -0.00 0.00 -3847.88
+
+ ewald stress (kbar) -2964.19 0.00 0.00
+ 0.00 -2964.19 -0.00
+ 0.00 -0.00 -2964.19
+
+ 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
+
+ MDB stress (kbar) 0.00 0.00 0.00
+ 0.00 0.00 0.00
+ 0.00 0.00 0.00
+
+ 3D-RISM stress (kbar) 0.00 0.00 0.00
+ 0.00 0.00 0.00
+ 0.00 0.00 0.00
+
+
+ BFGS Geometry Optimization
+ Energy error = 1.3E-04 Ry
+ Gradient error = 9.2E-07 Ry/Bohr
+ Cell gradient error = 1.2E+01 kbar
+
+ number of scf cycles = 1
+ number of bfgs steps = 0
+
+ enthalpy new = -22.6627992744 Ry
+
+ new trust radius = 0.0066480062 bohr
+ new conv_thr = 0.0000000008 Ry
+
+ new unit-cell volume = 274.27476 a.u.^3 ( 40.64333 Ang^3 )
+ density = 2.29490 g/cm^3
+
+CELL_PARAMETERS (angstrom)
+ 3.859236539 -0.000000000 0.000000000
+ 1.929618269 3.342196882 0.000000000
+ 1.929618269 1.114065627 3.151053816
+
+ATOMIC_POSITIONS (angstrom)
+Si 5.7888548084 3.3421968820 2.3632898762
+Si 3.8592365390 2.2281312546 1.5755273931
+
+
+
+ Writing config-only to output data dir ./out/aiida.save/ :
+ XML data file
+ NEW-OLD atomic charge density approx. for the potential
+ New effective cutoffs (rho, wfc): 240.49 30.06
+ extrapolated charge 8.00060, renormalised to 8.00000
+
+ total cpu time spent up to now is 1.0 secs
+
+ Self-consistent Calculation
+
+ iteration # 1 ecut= 30.00 Ry beta= 0.40
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 111 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 35195 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
+ 112 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 35195 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 2.68E-08, avg # of iterations = 3.2
+
+ total cpu time spent up to now is 1.0 secs
+
+ WARNING: integrated charge= 8.00028103, expected= 8.00000000
+
+ total energy = -22.66285336 Ry
+ estimated scf accuracy < 0.00000172 Ry
+
+ iteration # 2 ecut= 30.00 Ry beta= 0.40
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 112 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 35272 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 2.15E-08, avg # of iterations = 1.0
+
+ total cpu time spent up to now is 1.1 secs
+
+ WARNING: integrated charge= 8.00062814, expected= 8.00000000
+
+ total energy = -22.66284852 Ry
+ estimated scf accuracy < 0.00000044 Ry
+
+ iteration # 3 ecut= 30.00 Ry beta= 0.40
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 112 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 35273 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 5.53E-09, avg # of iterations = 2.0
+
+ total cpu time spent up to now is 1.1 secs
+
+ WARNING: integrated charge= 8.00071091, expected= 8.00000000
+
+ total energy = -22.66284212 Ry
+ estimated scf accuracy < 9.6E-09 Ry
+
+ iteration # 4 ecut= 30.00 Ry beta= 0.40
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 112 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 35273 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 1.20E-10, avg # of iterations = 2.3
+
+ total cpu time spent up to now is 1.2 secs
+
+ WARNING: integrated charge= 8.00072709, expected= 8.00000000
+
+ total energy = -22.66284488 Ry
+ estimated scf accuracy < 0.00000002 Ry
+
+ iteration # 5 ecut= 30.00 Ry beta= 0.40
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 112 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 35273 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 1.20E-10, avg # of iterations = 2.0
+
+ total cpu time spent up to now is 1.2 secs
+
+ End of self-consistent calculation
+
+--- OCCUPATIONS REMOVED ---
+
+ the Fermi energy is 6.4194 ev
+
+ WARNING: integrated charge= 8.00072346, expected= 8.00000000
+
+! total energy = -22.66284342 Ry
+ estimated scf accuracy < 2.0E-10 Ry
+ smearing contrib. (-TS) = 0.00000593 Ry
+ internal energy E=F+TS = -22.66284935 Ry
+
+ The total energy is F=E-TS. E is the sum of the following terms:
+ one-electron contribution = 5.06484499 Ry
+ hartree contribution = 1.11681435 Ry
+ xc contribution = -12.13108618 Ry
+ ewald contribution = -16.71342250 Ry
+
+ convergence has been achieved in 5 iterations
+
+ Forces acting on atoms (cartesian axes, Ry/au):
+
+ atom 1 type 1 force = -0.00000000 -0.00000000 0.00000057
+ atom 2 type 1 force = 0.00000000 0.00000000 -0.00000057
+ The non-local contrib. to forces
+ atom 1 type 1 force = -0.00000000 -0.00000000 0.00000038
+ atom 2 type 1 force = 0.00000000 -0.00000000 -0.00000038
+ The ionic contribution to forces
+ atom 1 type 1 force = 0.00000000 -0.00000000 0.00000131
+ atom 2 type 1 force = 0.00000000 0.00000000 -0.00000131
+ The local contribution to forces
+ atom 1 type 1 force = -0.00000000 0.00000000 -0.00000107
+ atom 2 type 1 force = -0.00000000 0.00000000 0.00000107
+ The core correction contribution to forces
+ atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000005
+ atom 2 type 1 force = -0.00000000 -0.00000000 0.00000005
+ 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 = 0.000001 Total SCF correction = 0.000000
+
+
+ Computing stress (Cartesian axis) and pressure
+
+ total stress (Ry/bohr**3) (kbar) P= -6.28
+ -0.00004266 -0.00000000 0.00000000 -6.27 -0.00 0.00
+ 0.00000000 -0.00004266 0.00000000 0.00 -6.27 0.00
+ 0.00000000 0.00000000 -0.00004266 0.00 0.00 -6.28
+
+ kinetic stress (kbar) 2177.24 -0.00 -0.00
+ -0.00 2177.24 -0.00
+ -0.00 -0.00 2177.24
+
+ local stress (kbar) 18.44 0.00 0.00
+ 0.00 18.44 0.00
+ 0.00 0.00 18.45
+
+ nonloc. stress (kbar) 1590.97 -0.00 -0.00
+ -0.00 1590.97 -0.00
+ -0.00 -0.00 1590.97
+
+ hartree stress (kbar) 199.67 -0.00 -0.00
+ -0.00 199.67 0.00
+ -0.00 0.00 199.66
+
+ exc-cor stress (kbar) 2867.00 0.00 -0.00
+ 0.00 2867.00 -0.00
+ -0.00 -0.00 2867.00
+
+ corecor stress (kbar) -3871.57 -0.00 0.00
+ -0.00 -3871.57 0.00
+ 0.00 0.00 -3871.57
+
+ ewald stress (kbar) -2988.03 -0.00 -0.00
+ -0.00 -2988.03 -0.00
+ -0.00 -0.00 -2988.04
+
+ 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
+
+ MDB stress (kbar) 0.00 0.00 0.00
+ 0.00 0.00 0.00
+ 0.00 0.00 0.00
+
+ 3D-RISM stress (kbar) 0.00 0.00 0.00
+ 0.00 0.00 0.00
+ 0.00 0.00 0.00
+
+ Energy error = 4.4E-05 Ry
+ Gradient error = 5.7E-07 Ry/Bohr
+ Cell gradient error = 6.3E+00 kbar
+
+ number of scf cycles = 2
+ number of bfgs steps = 1
+
+ enthalpy old = -22.6627992744 Ry
+ enthalpy new = -22.6628434200 Ry
+
+ CASE: enthalpy _new < enthalpy _old
+
+ new trust radius = 0.0075145776 bohr
+ new conv_thr = 8.0E-12 Ry
+
+ new unit-cell volume = 272.41241 a.u.^3 ( 40.36735 Ang^3 )
+ density = 2.31059 g/cm^3
+
+CELL_PARAMETERS (angstrom)
+ 3.850482223 0.000000000 0.000000000
+ 1.925241111 3.334615422 0.000000000
+ 1.925241111 1.111538474 3.143904944
+
+ATOMIC_POSITIONS (angstrom)
+Si 5.7757233339 3.3346154216 2.3579288575
+Si 3.8504822226 2.2230769477 1.5719523229
+
+
+
+ Writing config-only to output data dir ./out/aiida.save/ :
+ XML data file
+ NEW-OLD atomic charge density approx. for the potential
+ New effective cutoffs (rho, wfc): 241.59 30.20
+ extrapolated charge 8.00072, renormalised to 8.00000
+
+ total cpu time spent up to now is 1.4 secs
+
+ Self-consistent Calculation
+
+ iteration # 1 ecut= 30.00 Ry beta= 0.40
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 112 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 35273 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
+ 113 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 35272 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 3.46E-08, avg # of iterations = 3.2
+
+ total cpu time spent up to now is 1.5 secs
+
+ WARNING: integrated charge= 8.00034486, expected= 8.00000000
+
+ total energy = -22.66281705 Ry
+ estimated scf accuracy < 0.00000221 Ry
+
+ iteration # 2 ecut= 30.00 Ry beta= 0.40
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 114 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 35272 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 2.77E-08, avg # of iterations = 1.0
+
+ total cpu time spent up to now is 1.5 secs
+
+ WARNING: integrated charge= 8.00077323, expected= 8.00000000
+
+ total energy = -22.66281049 Ry
+ estimated scf accuracy < 0.00000057 Ry
+
+ iteration # 3 ecut= 30.00 Ry beta= 0.40
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 114 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 35272 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 7.18E-09, avg # of iterations = 2.0
+
+ total cpu time spent up to now is 1.6 secs
+
+ WARNING: integrated charge= 8.00087311, expected= 8.00000000
+
+ total energy = -22.66280152 Ry
+ estimated scf accuracy < 0.00000001 Ry
+
+ iteration # 4 ecut= 30.00 Ry beta= 0.40
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 114 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 35271 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 1.62E-10, avg # of iterations = 2.3
+
+ total cpu time spent up to now is 1.6 secs
+
+ WARNING: integrated charge= 8.00089536, expected= 8.00000000
+
+ total energy = -22.66280547 Ry
+ estimated scf accuracy < 0.00000003 Ry
+
+ iteration # 5 ecut= 30.00 Ry beta= 0.40
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 114 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 35271 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 1.62E-10, avg # of iterations = 2.0
+
+ total cpu time spent up to now is 1.7 secs
+
+ WARNING: integrated charge= 8.00089207, expected= 8.00000000
+
+ total energy = -22.66280333 Ry
+ estimated scf accuracy < 2.7E-10 Ry
+
+ iteration # 6 ecut= 30.00 Ry beta= 0.40
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 114 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 35271 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 3.33E-12, avg # of iterations = 2.5
+
+ total cpu time spent up to now is 1.7 secs
+
+ WARNING: integrated charge= 8.00089129, expected= 8.00000000
+
+ total energy = -22.66280306 Ry
+ estimated scf accuracy < 5.7E-11 Ry
+
+ iteration # 7 ecut= 30.00 Ry beta= 0.40
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 114 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 35270 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 7.08E-13, avg # of iterations = 1.8
+
+ total cpu time spent up to now is 1.8 secs
+
+ End of self-consistent calculation
+
+--- OCCUPATIONS REMOVED ---
+
+ the Fermi energy is 6.4825 ev
+
+ WARNING: integrated charge= 8.00089101, expected= 8.00000000
+
+! total energy = -22.66280318 Ry
+ estimated scf accuracy < 1.1E-12 Ry
+ smearing contrib. (-TS) = 0.00000737 Ry
+ internal energy E=F+TS = -22.66281055 Ry
+
+ The total energy is F=E-TS. E is the sum of the following terms:
+ one-electron contribution = 5.11744330 Ry
+ hartree contribution = 1.11093802 Ry
+ xc contribution = -12.13976856 Ry
+ ewald contribution = -16.75142331 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 -0.00000025
+ atom 2 type 1 force = -0.00000000 -0.00000000 0.00000025
+ The non-local contrib. to forces
+ atom 1 type 1 force = 0.00000000 0.00000000 -0.00000030
+ atom 2 type 1 force = -0.00000000 -0.00000000 0.00000030
+ The ionic contribution to forces
+ atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000098
+ atom 2 type 1 force = -0.00000000 0.00000000 0.00000098
+ The local contribution to forces
+ atom 1 type 1 force = -0.00000000 0.00000000 0.00000099
+ atom 2 type 1 force = -0.00000000 0.00000000 -0.00000099
+ The core correction contribution to forces
+ atom 1 type 1 force = -0.00000000 -0.00000000 0.00000004
+ atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000004
+ 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 -0.00000001
+ atom 2 type 1 force = -0.00000000 -0.00000000 0.00000001
+
+ Total force = 0.000000 Total SCF correction = 0.000000
+
+
+ Computing stress (Cartesian axis) and pressure
+
+ total stress (Ry/bohr**3) (kbar) P= 0.13
+ 0.00000086 0.00000000 0.00000000 0.13 0.00 0.00
+ 0.00000000 0.00000086 -0.00000000 0.00 0.13 -0.00
+ 0.00000000 -0.00000000 0.00000086 0.00 -0.00 0.13
+
+ kinetic stress (kbar) 2198.44 0.00 0.00
+ 0.00 2198.44 -0.00
+ 0.00 -0.00 2198.44
+
+ local stress (kbar) 25.78 0.00 0.00
+ 0.00 25.78 0.00
+ 0.00 0.00 25.78
+
+ nonloc. stress (kbar) 1604.30 0.00 0.00
+ 0.00 1604.30 -0.00
+ 0.00 -0.00 1604.30
+
+ hartree stress (kbar) 199.97 0.00 -0.00
+ 0.00 199.97 0.00
+ -0.00 0.00 199.97
+
+ exc-cor stress (kbar) 2885.56 -0.00 -0.00
+ -0.00 2885.56 -0.00
+ -0.00 -0.00 2885.56
+
+ corecor stress (kbar) -3898.61 0.00 -0.00
+ 0.00 -3898.61 0.00
+ -0.00 0.00 -3898.61
+
+ ewald stress (kbar) -3015.31 -0.00 0.00
+ -0.00 -3015.31 -0.00
+ 0.00 -0.00 -3015.30
+
+ 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
+
+ MDB stress (kbar) 0.00 0.00 0.00
+ 0.00 0.00 0.00
+ 0.00 0.00 0.00
+
+ 3D-RISM stress (kbar) 0.00 0.00 0.00
+ 0.00 0.00 0.00
+ 0.00 0.00 0.00
+
+ Energy error = 4.0E-05 Ry
+ Gradient error = 2.5E-07 Ry/Bohr
+ Cell gradient error = 1.3E-01 kbar
+
+ bfgs converged in 3 scf cycles and 2 bfgs steps
+ (criteria: energy < 2.0E-04 Ry, force < 1.0E-03 Ry/Bohr, cell < 5.0E-01 kbar)
+
+ End of BFGS Geometry Optimization
+
+ Final enthalpy = -22.6628031775 Ry
+
+ File ./out/aiida.bfgs deleted, as requested
+Begin final coordinates
+ new unit-cell volume = 272.41241 a.u.^3 ( 40.36735 Ang^3 )
+ density = 2.31059 g/cm^3
+
+CELL_PARAMETERS (angstrom)
+ 3.850482223 0.000000000 0.000000000
+ 1.925241111 3.334615422 0.000000000
+ 1.925241111 1.111538474 3.143904944
+
+ATOMIC_POSITIONS (angstrom)
+Si 5.7757233339 3.3346154216 2.3579288575
+Si 3.8504822226 2.2230769477 1.5719523229
+End final coordinates
+
+
+
+ Writing config-only to output data dir ./out/aiida.save/ :
+ XML data file
+
+ Final scf calculation at the relaxed structure.
+ The G-vectors are recalculated for the final unit cell
+ Results may differ from those at the preceding step.
+
+ Parallelization info
+ --------------------
+ sticks: dense smooth PW G-vecs: dense smooth PW
+ Min 217 108 34 4240 1495 266
+ Max 219 109 35 4241 1498 267
+ Sum 871 433 139 16961 5985 1067
+
+ Using Slab Decomposition
+
+
+
+ bravais-lattice index = 0
+ lattice parameter (alat) = 7.3075 a.u.
+ unit-cell volume = 272.4124 (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 = 30.0000 Ry
+ charge density cutoff = 240.0000 Ry
+ scf convergence threshold = 8.0E-12
+ mixing beta = 0.4000
+ number of iterations used = 8 plain mixing
+ press convergence thresh. = 5.0E-01
+ Exchange-correlation= PBESOL
+ ( 1 4 10 8 0 0 0)
+
+ celldm(1)= 7.307523 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) = ( 0.995735 0.000000 0.000000 )
+ a(2) = ( 0.497868 0.862332 0.000000 )
+ a(3) = ( 0.497868 0.287444 0.813014 )
+
+ reciprocal axes: (cart. coord. in units 2 pi/alat)
+ b(1) = ( 1.004283 -0.579823 -0.409997 )
+ b(2) = ( -0.000000 1.159646 -0.409997 )
+ b(3) = ( -0.000000 -0.000000 1.229991 )
+
+
+ PseudoPot. # 1 for Si read from file:
+ ./pseudo/Si.pbesol-n-rrkjus_psl.1.0.0.UPF
+ MD5 check sum: c4212819de858c94c3a1644338846ac9
+ Pseudo is Ultrasoft + core correction, Zval = 4.0
+ Generated using "atomic" code by A. Dal Corso v.6.0 svn rev. 13079
+ Using radial grid of 1141 points, 6 beta functions with:
+ l(1) = 0
+ l(2) = 0
+ l(3) = 1
+ l(4) = 1
+ l(5) = 2
+ l(6) = 2
+ Q(r) pseudized with 0 coefficients
+
+
+ atomic species valence mass pseudopotential
+ Si 4.00 28.08500 Si( 1.00)
+
+ 12 Sym. Ops., with inversion, found ( 6 have fractional translation)
+
+
+ s frac. trans.
+
+--- SYMMETRIES REMOVED ---
+
+ Cartesian axes
+
+ site n. atom positions (alat units)
+ 1 Si tau( 1) = ( 1.4936026 0.8623319 0.6097606 )
+ 2 Si tau( 2) = ( 0.9957351 0.5748879 0.4065070 )
+
+ Crystallographic axes
+
+ site n. atom positions (cryst. coord.)
+ 1 Si tau( 1) = ( 0.7500000 0.7500000 0.7500000 )
+ 2 Si tau( 2) = ( 0.5000000 0.5000000 0.5000000 )
+
+--- K-POINTS REMOVED ---
+
+--- MEMORY INFO REMOVED ---
+
+ Initial potential from superposition of free atoms
+
+ starting charge 7.9989, renormalised to 8.0000
+ Starting wfcs are 8 randomized atomic wfcs
+
+ total cpu time spent up to now is 1.9 secs
+
+ Self-consistent Calculation
+
+ iteration # 1 ecut= 30.00 Ry beta= 0.40
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 115 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 35236 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 1.00E-06, avg # of iterations = 13.8
+
+ total cpu time spent up to now is 2.0 secs
+
+ total energy = -22.66588974 Ry
+ estimated scf accuracy < 0.06115147 Ry
+
+ iteration # 2 ecut= 30.00 Ry beta= 0.40
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 115 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 35236 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 7.64E-04, avg # of iterations = 1.0
+
+ total cpu time spent up to now is 2.1 secs
+
+ WARNING: integrated charge= 8.00003315, expected= 8.00000000
+
+ total energy = -22.66218504 Ry
+ estimated scf accuracy < 0.01630045 Ry
+
+ iteration # 3 ecut= 30.00 Ry beta= 0.40
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 115 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 35236 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 2.04E-04, avg # of iterations = 1.0
+
+ total cpu time spent up to now is 2.1 secs
+
+ WARNING: integrated charge= 8.00103940, expected= 8.00000000
+
+ total energy = -22.66257544 Ry
+ estimated scf accuracy < 0.00024660 Ry
+
+ iteration # 4 ecut= 30.00 Ry beta= 0.40
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 115 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 35236 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 3.08E-06, avg # of iterations = 2.8
+
+ total cpu time spent up to now is 2.2 secs
+
+ WARNING: integrated charge= 8.00099504, expected= 8.00000000
+
+ total energy = -22.66278415 Ry
+ estimated scf accuracy < 0.00000131 Ry
+
+ iteration # 5 ecut= 30.00 Ry beta= 0.40
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 115 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 35236 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 1.63E-08, avg # of iterations = 3.2
+
+ total cpu time spent up to now is 2.2 secs
+
+ WARNING: integrated charge= 8.00086574, expected= 8.00000000
+
+ total energy = -22.66279009 Ry
+ estimated scf accuracy < 0.00000034 Ry
+
+ iteration # 6 ecut= 30.00 Ry beta= 0.40
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 115 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 35235 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 4.28E-09, avg # of iterations = 1.4
+
+ total cpu time spent up to now is 2.3 secs
+
+ WARNING: integrated charge= 8.00088861, expected= 8.00000000
+
+ total energy = -22.66279432 Ry
+ estimated scf accuracy < 0.00000003 Ry
+
+ iteration # 7 ecut= 30.00 Ry beta= 0.40
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 115 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 35235 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 3.34E-10, avg # of iterations = 1.9
+
+ total cpu time spent up to now is 2.3 secs
+
+ WARNING: integrated charge= 8.00088787, expected= 8.00000000
+
+ total energy = -22.66279382 Ry
+ estimated scf accuracy < 3.8E-10 Ry
+
+ iteration # 8 ecut= 30.00 Ry beta= 0.40
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 115 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 35235 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 4.72E-12, avg # of iterations = 3.7
+
+ total cpu time spent up to now is 2.4 secs
+
+ WARNING: integrated charge= 8.00088849, expected= 8.00000000
+
+ total energy = -22.66279392 Ry
+ estimated scf accuracy < 2.6E-11 Ry
+
+ iteration # 9 ecut= 30.00 Ry beta= 0.40
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 115 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 35235 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 3.22E-13, avg # of iterations = 1.8
+
+ total cpu time spent up to now is 2.4 secs
+
+ End of self-consistent calculation
+
+--- OCCUPATIONS REMOVED ---
+
+ the Fermi energy is 6.4826 ev
+
+ WARNING: integrated charge= 8.00088840, expected= 8.00000000
+
+! total energy = -22.66279398 Ry
+ estimated scf accuracy < 8.2E-13 Ry
+ smearing contrib. (-TS) = 0.00000735 Ry
+ internal energy E=F+TS = -22.66280132 Ry
+
+ The total energy is F=E-TS. E is the sum of the following terms:
+ one-electron contribution = 5.11745109 Ry
+ hartree contribution = 1.11093191 Ry
+ xc contribution = -12.13976101 Ry
+ ewald contribution = -16.75142331 Ry
+
+ convergence has been achieved in 9 iterations
+
+ Forces acting on atoms (cartesian axes, Ry/au):
+
+ atom 1 type 1 force = 0.00000000 0.00000000 -0.00000023
+ atom 2 type 1 force = -0.00000000 -0.00000000 0.00000023
+ The non-local contrib. to forces
+ atom 1 type 1 force = -0.00000000 0.00000000 -0.00000040
+ atom 2 type 1 force = -0.00000000 0.00000000 0.00000040
+ The ionic contribution to forces
+ atom 1 type 1 force = 0.00000000 -0.00000000 -0.00000098
+ atom 2 type 1 force = 0.00000000 0.00000000 0.00000098
+ The local contribution to forces
+ atom 1 type 1 force = 0.00000000 0.00000000 0.00000121
+ atom 2 type 1 force = 0.00000000 0.00000000 -0.00000121
+ The core correction contribution to forces
+ atom 1 type 1 force = 0.00000000 -0.00000000 0.00000006
+ atom 2 type 1 force = 0.00000000 -0.00000000 -0.00000006
+ 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 -0.00000012
+ atom 2 type 1 force = -0.00000000 0.00000000 0.00000012
+
+ Total force = 0.000000 Total SCF correction = 0.000000
+ 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= 0.08
+ 0.00000057 0.00000000 0.00000000 0.08 0.00 0.00
+ 0.00000000 0.00000057 -0.00000000 0.00 0.08 -0.00
+ 0.00000000 -0.00000000 0.00000057 0.00 -0.00 0.08
+
+ kinetic stress (kbar) 2198.43 0.00 0.00
+ 0.00 2198.43 -0.00
+ 0.00 -0.00 2198.43
+
+ local stress (kbar) 25.79 -0.00 -0.00
+ -0.00 25.79 0.00
+ -0.00 0.00 25.79
+
+ nonloc. stress (kbar) 1604.27 0.00 0.00
+ 0.00 1604.27 -0.00
+ 0.00 -0.00 1604.27
+
+ hartree stress (kbar) 199.97 0.00 0.00
+ 0.00 199.97 0.00
+ 0.00 0.00 199.97
+
+ exc-cor stress (kbar) 2885.56 0.00 -0.00
+ 0.00 2885.56 -0.00
+ -0.00 -0.00 2885.56
+
+ corecor stress (kbar) -3898.63 0.00 -0.00
+ 0.00 -3898.63 0.00
+ -0.00 0.00 -3898.63
+
+ ewald stress (kbar) -3015.31 -0.00 -0.00
+ -0.00 -3015.31 -0.00
+ -0.00 -0.00 -3015.30
+
+ 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
+
+ MDB stress (kbar) 0.00 0.00 0.00
+ 0.00 0.00 0.00
+ 0.00 0.00 0.00
+
+ 3D-RISM stress (kbar) 0.00 0.00 0.00
+ 0.00 0.00 0.00
+ 0.00 0.00 0.00
+
+
+ Writing all to output data dir ./out/aiida.save/ :
+ XML data file, charge density, pseudopotentials, collected wavefunctions
+
+--- TIMINGS REMOVED ---
+
+ This run was terminated on: 16:39:15 24Jul2024
+
+=------------------------------------------------------------------------------=
+ JOB DONE.
+=------------------------------------------------------------------------------=
diff --git a/tests/parsers/fixtures/pw/default_xml_240411/data-file-schema.xml b/tests/parsers/fixtures/pw/default_xml_240411/data-file-schema.xml
new file mode 100644
index 000000000..a22943aad
--- /dev/null
+++ b/tests/parsers/fixtures/pw/default_xml_240411/data-file-schema.xml
@@ -0,0 +1,989 @@
+
+
+
+
+ QEXSD_24.04.11
+ XML file generated by PWSCF
+ This run was terminated on: 16:39:15 24 Jul 2024
+
+
+
+ 12
+ 1
+ 1
+ 1
+ 3
+ 4
+
+
+
+
+ vc-relax
+ from_scratch
+ aiida
+ ./pseudo/
+ ./out/
+ true
+ true
+ true
+ low
+ 41040
+ 50
+ 1.000000000000000E-004
+ 5.000000000000000E-004
+ 5.000000000000000E-001
+ high
+ 100000
+ false
+ false
+
+
+
+ 2.808500000000000E+001
+ Si.pbesol-n-rrkjus_psl.1.0.0.UPF
+
+
+
+
+
+ 1.096128452905589E+001 6.328500573532568E+000 4.474925670285654E+000
+
+ 7.307523019370594E+000 4.219000382292054E+000 2.983283780127445E+000
+
+
+ 7.307523019370594E+000 0.000000000000000E+000 0.000000000000000E+000
+ 3.653761509685297E+000 6.328500573532568E+000 0.000000000000000E+000
+ 3.653761509685297E+000 2.109500191240513E+000 5.966567560443862E+000
+ |
+
+
+ PBESOL
+
+
+ false
+ false
+ false
+
+
+ mv
+ 0.000000000000000E+000
+ smearing
+
+
+ false
+ 1.500000000000000E+001
+ 1.200000000000000E+002
+
+
+ davidson
+ plain
+ 4.000000000000000E-001
+ 4.000000000000000E-010
+ 8
+ 80
+ 100
+ false
+ false
+ false
+ false
+ 0.000000000000000E+000
+ false
+ 20
+ 20
+ 4
+ 16
+ false
+
+
+ Monkhorst-Pack
+
+
+ bfgs
+ 1.000000000000000E+002
+ false
+ false
+
+ 1
+ 1.000000000000000E-004
+ 8.000000000000000E-001
+ 5.000000000000000E-001
+ 1.000000000000000E-002
+ 5.000000000000000E-001
+
+
+
+ bfgs
+ 0.000000000000000E+000
+ 0.000000000000000E+000
+ all
+
+
+ false
+ false
+ false
+ false
+ false
+ false
+
+
+ 1 1 1
+ 1 1 1
+
+
+
+
+ true
+ 7
+ 1.460312331850563E-010
+
+
+
+
+ 1.096128452905589E+001 6.328500573532568E+000 4.474925670285654E+000
+
+ 7.307523019370594E+000 4.219000382292054E+000 2.983283780127445E+000
+
+
+ 7.307523019370594E+000 0.000000000000000E+000 0.000000000000000E+000
+ 3.653761509685297E+000 6.328500573532568E+000 0.000000000000000E+000
+ 3.653761509685297E+000 2.109500191240513E+000 5.966567560443862E+000
+ |
+
+
+ -1.133139963720461E+001
+ 2.860780295855093E-001
+ 5.609984185674805E-001
+ -3.345241377850152E+000
+ -6.061737351768949E+000
+ -8.339989168263788E+000
+ 2.446576369298567E-006
+
+
+ 0.000000000000000E+000 0.000000000000000E+000 -4.595637455094096E-007
+ 0.000000000000000E+000 0.000000000000000E+000 4.595637455094096E-007
+
+
+ -4.002152450099049E-005 0.000000000000000E+000 3.388131789017201E-021
+ 0.000000000000000E+000 -4.002152450076194E-005 4.225186688152846E-016
+ -6.776263578034403E-021 4.225142440608170E-016 -4.001913996920339E-005
+
+
+
+
+ true
+ 5
+ 1.969010331840429E-010
+
+
+
+
+ 1.093935016318880E+001 6.315836761494827E+000 4.465970619159885E+000
+
+ 7.292900108792529E+000 4.210557840933686E+000 2.977315274857652E+000
+
+
+ 7.292900108792529E+000 -9.675987625499768E-020 7.683011322580559E-019
+ 3.646450054396265E+000 6.315836761494732E+000 1.336961145738251E-013
+ 3.646450054396265E+000 2.105278920561235E+000 5.954628715327051E+000
+ |
+
+
+ -1.133142171001848E+001
+ 2.992636910281270E-001
+ 5.584071739086889E-001
+ -3.349959547923399E+000
+ -6.065543089997840E+000
+ -8.356711252186404E+000
+ 2.965129093968521E-006
+
+
+ -2.977406948419104E-026 -5.982650477291726E-021 2.826226663785784E-007
+ 2.977406948419104E-026 5.982650477291726E-021 -2.826226663785784E-007
+
+
+ -2.132827482318518E-005 2.037652375280506E-021 0.000000000000000E+000
+ -2.103670956424756E-022 -2.132827482306288E-005 2.260730936221728E-016
+ 2.247231710876147E-024 2.260643724239294E-016 -2.133126673982845E-005
+
+
+
+
+ true
+ 7
+ 1.134598429425995E-012
+
+
+
+
+ 1.091453527275945E+001 6.301509877825686E+000 4.455839761961577E+000
+
+ 7.276356848506301E+000 4.201006585154404E+000 2.970559371215640E+000
+
+
+ 7.276356848506308E+000 9.984799077934208E-019 8.601753751355376E-019
+ 3.638178424253149E+000 6.301509877825483E+000 2.858577175860676E-013
+ 3.638178424253149E+000 2.100503292671490E+000 5.941119306654387E+000
+ |
+
+
+ -1.133140158874162E+001
+ 3.143188573591993E-001
+ 5.554690094307289E-001
+ -3.355339822866420E+000
+ -6.069884278409809E+000
+ -8.375711655693344E+000
+ 3.684604617140709E-006
+
+
+ 1.457642021710957E-026 5.593485428338943E-021 -1.233041983523002E-007
+ -1.457642021710957E-026 -5.593485428338943E-021 1.233041983523002E-007
+
+
+ 4.292901013618455E-007 3.566247776308725E-022 2.117582368135751E-022
+ 3.028395491063502E-022 4.292901013593735E-007 -4.571304467433450E-018
+ 2.126142654896150E-022 -4.571470975449758E-018 4.312181931236808E-007
+
+
+
+ 0
+
+
+ 2.346993000000000E+000
+ 2.498950004577637E+000
+
+
+ 3.204639999999999E-001
+ 3.537888526916504E-001
+
+
+ 2.023889999999999E-001
+ 2.099299430847168E-001
+
+
+ 1.372300000000015E-002
+ 1.379013061523438E-002
+
+
+ 1.353869999999999E-001
+ 1.377878189086914E-001
+
+
+ 9.607900000000091E-002
+ 9.940075874328613E-002
+
+
+ 2.043770000000018E-001
+ 2.120280265808105E-001
+
+
+ 4.708599999999996E-002
+ 4.817008972167969E-002
+
+
+ 2.426870000000010E-001
+ 2.519705295562744E-001
+
+
+ 2.839089999999982E-001
+ 2.927887439727783E-001
+
+
+ 1.325500000000090E-002
+ 1.395010948181152E-002
+
+
+ 1.045700000000060E-002
+ 1.099610328674316E-002
+
+
+ 5.757999999999264E-003
+ 5.948781967163086E-003
+
+
+ 2.548859999999999E-001
+ 2.653312683105469E-001
+
+
+ 1.270900000000008E-002
+ 1.330590248107910E-002
+
+
+ 3.116200000000102E-002
+ 3.191757202148438E-002
+
+
+ 2.919999999999590E-004
+ 3.020763397216797E-004
+
+
+ 2.759999999999430E-004
+ 2.877712249755859E-004
+
+
+ 1.075099999999996E-002
+ 1.087737083435059E-002
+
+
+ 1.073100000000049E-002
+ 1.086091995239258E-002
+
+
+ 1.069800000000010E-002
+ 1.081919670104980E-002
+
+
+ 9.085999999999705E-003
+ 9.209394454956055E-003
+
+
+ 3.838529999999982E-001
+ 3.996877670288086E-001
+
+
+ 3.827539999999985E-001
+ 3.985989093780518E-001
+
+
+ 3.791469999999979E-001
+ 3.947794437408447E-001
+
+
+ 3.304549999999971E-001
+ 3.440954685211182E-001
+
+
+ 2.896610000000055E-001
+ 3.000876903533936E-001
+
+
+ 3.383099999999972E-002
+ 3.528571128845215E-002
+
+
+ 4.558299999999571E-002
+ 4.737019538879395E-002
+
+
+ 1.246300000000389E-002
+ 1.302647590637207E-002
+
+
+ 6.070000000006903E-004
+ 6.070137023925781E-004
+
+
+ 1.153599999999599E-002
+ 1.200318336486816E-002
+
+
+ 9.175000000002598E-003
+ 9.584188461303711E-003
+
+
+ 8.369999999999767E-004
+ 8.387565612792969E-004
+
+
+ 6.034600000000090E-002
+ 6.300878524780273E-002
+
+
+ 1.139999999999475E-004
+ 1.163482666015625E-004
+
+
+ 1.552975000000000E+000
+ 1.631739854812622E+000
+
+
+ 6.419460000000001E-001
+ 6.810591220855713E-001
+
+
+ 5.007399999999991E-001
+ 5.219290256500244E-001
+
+
+ 8.050999999998698E-003
+ 8.673906326293945E-003
+
+
+ 5.135000000001444E-003
+ 5.399465560913086E-003
+
+
+ 2.105000000000690E-003
+ 2.182245254516602E-003
+
+
+ 1.990500000000051E-002
+ 2.077507972717285E-002
+
+
+ 6.085200000000146E-002
+ 6.344771385192871E-002
+
+
+ 7.655999999998553E-003
+ 7.953643798828125E-003
+
+
+ 4.215749999999996E-001
+ 4.287440776824951E-001
+
+
+ 7.623000000000157E-003
+ 7.654905319213867E-003
+
+
+ 1.086840000000002E-001
+ 1.095025539398193E-001
+
+
+ 1.730000000001120E-003
+ 1.736164093017578E-003
+
+
+ 1.386500000000179E-002
+ 1.392197608947754E-002
+
+
+ 8.521000000000889E-003
+ 8.580446243286133E-003
+
+
+ 2.267999999999049E-003
+ 2.297639846801758E-003
+
+
+ 2.519390000000001E-001
+ 2.543287277221680E-001
+
+
+ 1.090000000000035E-003
+ 1.095056533813477E-003
+
+
+ 3.681700000000010E-002
+ 4.040765762329102E-002
+
+
+ 1.282799999999895E-002
+ 1.297664642333984E-002
+
+
+ 4.335999999999007E-003
+ 4.374027252197266E-003
+
+
+ 3.552899999999997E-001
+ 3.730340003967285E-001
+
+
+ 9.901500000000052E-002
+ 1.037237644195557E-001
+
+
+ 6.127900000000031E-002
+ 6.186389923095703E-002
+
+
+ 2.314000000000149E-003
+ 2.318859100341797E-003
+
+
+ 3.138899999999989E-002
+ 3.146076202392578E-002
+
+
+ 2.511000000000152E-003
+ 2.519130706787109E-003
+
+
+ 2.426710000000001E-001
+ 2.526237964630127E-001
+
+
+ 2.217299999999978E-002
+ 2.347397804260254E-002
+
+
+
+
diff --git a/tests/parsers/test_pp.py b/tests/parsers/test_pp.py
index 4211651fd..44b5557c3 100644
--- a/tests/parsers/test_pp.py
+++ b/tests/parsers/test_pp.py
@@ -125,7 +125,11 @@ def test_pp_default_1d(
entry_point_calc_job = 'quantumespresso.pp'
entry_point_parser = 'quantumespresso.pp'
- node = generate_calc_job_node(entry_point_calc_job, fixture_localhost, 'default_1d', generate_inputs_1d)
+ attributes = {'keep_data_files': False, 'parse_data_files': True}
+
+ node = generate_calc_job_node(
+ entry_point_calc_job, fixture_localhost, 'default_1d', generate_inputs_1d, attributes=attributes
+ )
parser = generate_parser(entry_point_parser)
results, calcfunction = parser.parse_from_node(node, store_provenance=False)
@@ -157,9 +161,13 @@ def test_pp_default_1d_spherical(
"""Test a default `pp.x` calculation producing a 1D data set with spherical averaging."""
entry_point_calc_job = 'quantumespresso.pp'
entry_point_parser = 'quantumespresso.pp'
-
+ attributes = {'keep_data_files': False, 'parse_data_files': True}
node = generate_calc_job_node(
- entry_point_calc_job, fixture_localhost, 'default_1d_spherical', generate_inputs_1d_spherical
+ entry_point_calc_job,
+ fixture_localhost,
+ 'default_1d_spherical',
+ generate_inputs_1d_spherical,
+ attributes=attributes
)
parser = generate_parser(entry_point_parser)
results, calcfunction = parser.parse_from_node(node, store_provenance=False)
@@ -200,8 +208,11 @@ def test_pp_default_2d(
"""Test a default `pp.x` calculation producing a 2D data set."""
entry_point_calc_job = 'quantumespresso.pp'
entry_point_parser = 'quantumespresso.pp'
+ attributes = {'keep_data_files': False, 'parse_data_files': True}
- node = generate_calc_job_node(entry_point_calc_job, fixture_localhost, 'default_2d', generate_inputs_2d)
+ node = generate_calc_job_node(
+ entry_point_calc_job, fixture_localhost, 'default_2d', generate_inputs_2d, attributes=attributes
+ )
parser = generate_parser(entry_point_parser)
results, calcfunction = parser.parse_from_node(node, store_provenance=False)
@@ -237,8 +248,11 @@ def test_pp_default_polar(
"""Test a default `pp.x` calculation producing a polar coordinates data set."""
entry_point_calc_job = 'quantumespresso.pp'
entry_point_parser = 'quantumespresso.pp'
+ attributes = {'keep_data_files': False, 'parse_data_files': True}
- node = generate_calc_job_node(entry_point_calc_job, fixture_localhost, 'default_polar', generate_inputs_polar)
+ node = generate_calc_job_node(
+ entry_point_calc_job, fixture_localhost, 'default_polar', generate_inputs_polar, attributes=attributes
+ )
parser = generate_parser(entry_point_parser)
results, calcfunction = parser.parse_from_node(node, store_provenance=False)
@@ -267,8 +281,11 @@ def test_pp_default_3d(
"""Test a default `pp.x` calculation producing a 3D data set."""
entry_point_calc_job = 'quantumespresso.pp'
entry_point_parser = 'quantumespresso.pp'
+ attributes = {'keep_data_files': False, 'parse_data_files': True}
- node = generate_calc_job_node(entry_point_calc_job, fixture_localhost, 'default_3d', generate_inputs_3d)
+ node = generate_calc_job_node(
+ entry_point_calc_job, fixture_localhost, 'default_3d', generate_inputs_3d, attributes=attributes
+ )
parser = generate_parser(entry_point_parser)
results, calcfunction = parser.parse_from_node(node, store_provenance=False)
@@ -297,12 +314,16 @@ def test_pp_default_3d(
})
-def test_pp_default_3d_keep_plot_file(generate_calc_job_node, generate_parser, generate_inputs_3d, tmpdir):
- """Test a `pp.x` calculation where `keep_plot_file=False` meaning files will be parsed from temporary directory."""
+def test_pp_default_3d_keep_data_files(generate_calc_job_node, generate_parser, generate_inputs_3d, tmpdir):
+ """Test a `pp.x` calculation where `keep_data_files=False` meaning files will be parsed from temporary directory."""
entry_point_calc_job = 'quantumespresso.pp'
entry_point_parser = 'quantumespresso.pp'
- attributes = {'options': {'keep_plot_file': False}, 'retrieve_temporary_list': ['aiida.fileout']}
+ attributes = {
+ 'keep_data_files': False,
+ 'parse_data_files': True,
+ 'retrieve_temporary_list': ['aiida.fileout'],
+ }
node = generate_calc_job_node(
entry_point_calc_job,
test_name='default_3d',
@@ -320,12 +341,36 @@ def test_pp_default_3d_keep_plot_file(generate_calc_job_node, generate_parser, g
assert len(results['output_data'].get_arraynames()) == 4
+def test_pp_default_3d_parse_data_files(generate_calc_job_node, generate_parser, generate_inputs_3d, tmpdir):
+ """Test a `pp.x` calculation where `parse_data_files=False`, so data files won't be parsed."""
+ entry_point_calc_job = 'quantumespresso.pp'
+ entry_point_parser = 'quantumespresso.pp'
+
+ attributes = {'keep_data_files': False, 'parse_data_files': False}
+ node = generate_calc_job_node(
+ entry_point_calc_job,
+ test_name='default_3d',
+ inputs=generate_inputs_3d,
+ attributes=attributes,
+ )
+ parser = generate_parser(entry_point_parser)
+ results, calcfunction = parser.parse_from_node(node, store_provenance=False, retrieved_temporary_folder=tmpdir)
+
+ assert calcfunction.is_finished, calcfunction.exception
+ assert calcfunction.is_finished_ok, calcfunction.exit_message
+ assert 'output_parameters' in results
+ assert 'output_data' not in results
+
+
def test_pp_default_3d_multiple(generate_calc_job_node, generate_parser, generate_inputs_3d):
"""Test a default `pp.x` calculation producing multiple files in 3D format."""
entry_point_calc_job = 'quantumespresso.pp'
entry_point_parser = 'quantumespresso.pp'
+ attributes = {'keep_data_files': False, 'parse_data_files': True}
- node = generate_calc_job_node(entry_point_calc_job, test_name='default_3d_multiple', inputs=generate_inputs_3d)
+ node = generate_calc_job_node(
+ entry_point_calc_job, test_name='default_3d_multiple', inputs=generate_inputs_3d, attributes=attributes
+ )
parser = generate_parser(entry_point_parser)
results, calcfunction = parser.parse_from_node(node, store_provenance=False)
@@ -364,9 +409,14 @@ def test_pp_default_3d_failed_missing_data(
"""Test a default `pp.x` calculation where the aiida.fileout file is missing."""
entry_point_calc_job = 'quantumespresso.pp'
entry_point_parser = 'quantumespresso.pp'
+ attributes = {'keep_data_files': False, 'parse_data_files': True}
node = generate_calc_job_node(
- entry_point_calc_job, fixture_localhost, 'default_3d_failed_missing_data', generate_inputs_3d
+ entry_point_calc_job,
+ fixture_localhost,
+ 'default_3d_failed_missing_data',
+ generate_inputs_3d,
+ attributes=attributes
)
parser = generate_parser(entry_point_parser)
_, calcfunction = parser.parse_from_node(node, store_provenance=False)
@@ -398,9 +448,10 @@ def test_pp_default_3d_failed_format(fixture_localhost, generate_calc_job_node,
"""Test a default `pp.x` calculation where an unsupported output file format is used."""
entry_point_calc_job = 'quantumespresso.pp'
entry_point_parser = 'quantumespresso.pp'
+ attributes = {'keep_data_files': False, 'parse_data_files': True}
node = generate_calc_job_node(
- entry_point_calc_job, fixture_localhost, 'default_3d_failed_format', generate_inputs_3d
+ entry_point_calc_job, fixture_localhost, 'default_3d_failed_format', generate_inputs_3d, attributes=attributes
)
parser = generate_parser(entry_point_parser)
_, calcfunction = parser.parse_from_node(node, store_provenance=False)
diff --git a/tests/parsers/test_pw.py b/tests/parsers/test_pw.py
index 022071080..71256ca27 100644
--- a/tests/parsers/test_pw.py
+++ b/tests/parsers/test_pw.py
@@ -97,15 +97,18 @@ def test_pw_default_no_xml(
})
-@pytest.mark.parametrize('xml_format', [
- '190304',
- '191206',
- '200420',
- '210716',
- '211101',
- '220603',
- '230310',
-])
+@pytest.mark.parametrize(
+ 'xml_format', [
+ '190304',
+ '191206',
+ '200420',
+ '210716',
+ '211101',
+ '220603',
+ '230310',
+ '240411',
+ ]
+)
def test_pw_default_xml(
fixture_localhost, generate_calc_job_node, generate_parser, generate_inputs, data_regression, xml_format
):
diff --git a/tests/parsers/test_pw/test_pw_default_xml_240411_.yml b/tests/parsers/test_pw/test_pw_default_xml_240411_.yml
new file mode 100644
index 000000000..d2a500efb
--- /dev/null
+++ b/tests/parsers/test_pw/test_pw_default_xml_240411_.yml
@@ -0,0 +1,199 @@
+output_band:
+ array|bands:
+ - 13
+ - 8
+ array|kpoints:
+ - 13
+ - 3
+ array|occupations:
+ - 13
+ - 8
+ array|weights:
+ - 13
+ cell:
+ - - 2.715
+ - 2.715
+ - 0.0
+ - - 2.715
+ - 0.0
+ - 2.715
+ - - 0.0
+ - 2.715
+ - 2.715
+ label_numbers: []
+ labels: []
+ pbc1: true
+ pbc2: true
+ pbc3: true
+ units: eV
+output_parameters:
+ beta_real_space: false
+ charge_density: ./charge-density.dat
+ constraint_mag: 0
+ convergence_info:
+ opt_conv:
+ convergence_achieved: true
+ grad_norm: 3.231667310330838e-07
+ n_opt_steps: 2
+ scf_conv:
+ convergence_achieved: true
+ n_scf_steps: 9
+ scf_error: 4.077374347958867e-13
+ creator_name: pwscf
+ creator_version: 7.3.1
+ degauss: 0.136056917253
+ dft_exchange_correlation: PBESOL
+ do_magnetization: false
+ do_not_use_time_reversal: false
+ energy: -308.34298852586466
+ energy_accuracy: 1.1156667214746e-11
+ energy_accuracy_units: eV
+ energy_ewald: -227.91470151586452
+ energy_ewald_units: eV
+ energy_hartree: 15.114997095258722
+ energy_hartree_units: eV
+ energy_one_electron: 69.62646194984048
+ energy_one_electron_units: eV
+ energy_smearing: 0.000100001834180955
+ energy_smearing_units: eV
+ energy_threshold: 3.22e-13
+ energy_units: eV
+ energy_xc: -165.16984592087658
+ energy_xc_units: eV
+ fermi_energy: 6.4826
+ fermi_energy_units: eV
+ fft_grid:
+ - 36
+ - 36
+ - 36
+ forces_units: ev / angstrom
+ format_name: QEXSD
+ format_version: 24.04.11
+ has_dipole_correction: false
+ has_electric_field: false
+ init_wall_time_seconds: 0.4
+ inversion_symmetry: true
+ lattice_symmetries: []
+ lda_plus_u_calculation: false
+ lkpoint_dir: false
+ lsda: false
+ magnetization_angle1:
+ - 0.0
+ magnetization_angle2:
+ - 0.0
+ monkhorst_pack_grid:
+ - 4
+ - 4
+ - 4
+ monkhorst_pack_offset:
+ - 0
+ - 0
+ - 0
+ no_time_rev_operations: false
+ non_colinear_calculation: false
+ number_ionic_steps: 2
+ number_of_atomic_wfc: 8
+ number_of_atoms: 2
+ number_of_bands: 8
+ number_of_bravais_symmetries: 12
+ number_of_electrons: 8.0
+ number_of_k_points: 13
+ number_of_species: 1
+ number_of_spin_components: 1
+ number_of_symmetries: 12
+ occupations: smearing
+ q_real_space: false
+ rho_cutoff: 3265.366014072
+ rho_cutoff_units: eV
+ scf_iterations: 9
+ smearing_type: mv
+ smooth_fft_grid:
+ - 32
+ - 32
+ - 32
+ spin_orbit_calculation: false
+ spin_orbit_domag: false
+ starting_magnetization:
+ - 0.0
+ stress_units: GPascal
+ symmetries:
+ - symmetry_number: 0
+ t_rev: '0'
+ - symmetry_number: 3
+ t_rev: '0'
+ - symmetry_number: 26
+ t_rev: '0'
+ - symmetry_number: 27
+ t_rev: '0'
+ - symmetry_number: 30
+ t_rev: '0'
+ - symmetry_number: 31
+ t_rev: '0'
+ - symmetry_number: 32
+ t_rev: '0'
+ - symmetry_number: 35
+ t_rev: '0'
+ - symmetry_number: 58
+ t_rev: '0'
+ - symmetry_number: 59
+ t_rev: '0'
+ - symmetry_number: 62
+ t_rev: '0'
+ - symmetry_number: 63
+ t_rev: '0'
+ symmetries_units: crystal
+ time_reversal_flag: true
+ total_force: 0.0
+ total_force_units: ev / angstrom
+ total_number_of_scf_iterations: 28
+ volume: 40.36735351405804
+ wfc_cutoff: 408.170751759
+ wfc_cutoff_units: eV
+output_trajectory:
+ array|atomic_species_name:
+ - 2
+ array|cells:
+ - 3
+ - 3
+ - 3
+ array|energy:
+ - 4
+ array|energy_accuracy:
+ - 4
+ array|energy_ewald:
+ - 4
+ array|energy_hartree:
+ - 4
+ array|energy_one_electron:
+ - 4
+ array|energy_smearing:
+ - 4
+ array|energy_threshold:
+ - 4
+ array|energy_xc:
+ - 4
+ array|fermi_energy:
+ - 4
+ array|forces:
+ - 4
+ - 2
+ - 3
+ array|positions:
+ - 3
+ - 2
+ - 3
+ array|scf_accuracy:
+ - 28
+ array|scf_iterations:
+ - 4
+ array|steps:
+ - 3
+ array|stress:
+ - 4
+ - 3
+ - 3
+ array|total_force:
+ - 4
+ symbols:
+ - Si
+ - Si