diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index 8f9a734..6ad930c 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -12,11 +12,11 @@ repos: tests/.*.in$ )$ - repo: https://github.com/pycqa/isort - rev: 5.12.0 + rev: 5.11.5 hooks: - id: isort - repo: https://github.com/ambv/black - rev: 23.7.0 + rev: 23.3.0 hooks: - id: black - language_version: python3.8 + language_version: python3.7 diff --git a/pyproject.toml b/pyproject.toml index 0286eda..68acd58 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -25,8 +25,10 @@ dependencies = [ ] [project.optional-dependencies] -pre-commit = [ - 'pre-commit~=3.3', +dev = [ + 'pgtest~=1.3', + 'pre-commit~=2.2', + 'pytest-regressions~=2.0', ] [project.entry-points.'aiida.calculations'] diff --git a/tests/calculations/test_scf123_lapw.py b/tests/calculations/test_scf123_lapw.py new file mode 100644 index 0000000..2b448b5 --- /dev/null +++ b/tests/calculations/test_scf123_lapw.py @@ -0,0 +1,107 @@ +# -*- coding: utf-8 -*- +"""Tests for the :mod:`aiida_wien2k.calculations.run123_lapw` module.""" +# pylint: disable=redefined-outer-name +from __future__ import annotations + +import io +import typing as t + +import pytest +from aiida.orm import Dict, SinglefileData + +from aiida_wien2k.calculations.run123_lapw import Wien2kRun123Lapw + + +def recursive_merge(left: dict[t.Any, t.Any], right: dict[t.Any, t.Any]) -> None: + """Recursively merge the ``right`` dictionary into the ``left`` dictionary. + + :param left: Base dictionary. + :param right: Dictionary to recurisvely merge on top of ``left`` dictionary. + """ + for key, value in right.items(): + if key in left and isinstance(left[key], dict) and isinstance(value, dict): + recursive_merge(left[key], value) + else: + left[key] = value + + +@pytest.fixture +def generate_inputs(aiida_local_code_factory, generate_structure): + """Return a dictionary of inputs for the ``Wien2kRun123Lapw`.""" + + def factory(**kwargs): + parameters = {} + recursive_merge(parameters, kwargs.pop("parameters", {})) + + inputs = { + "code": aiida_local_code_factory("wien2k-run123_lapw", "/bin/true"), + "aiida_structure": generate_structure(), + "parameters": Dict(dict=parameters), + "metadata": {"options": {"resources": {"num_machines": 1, "num_mpiprocs_per_machine": 1}}}, + } + inputs.update(**kwargs) + return inputs + + return factory + + +def test_default_structure(generate_calc_job, generate_inputs): + """Test the plugin for default inputs with structure as ``StructureData``.""" + inputs = generate_inputs() + _, calc_info = generate_calc_job(Wien2kRun123Lapw, inputs=inputs) + + assert calc_info.remote_copy_list == [] + assert sorted(calc_info.retrieve_list) == sorted( + [ + ("case/*.scf0"), + ("case/*.scf1"), + ("case/*.scf2"), + ("case/*.scfm"), + ("case/*.scfc"), + ("case/*.error*"), + ("case/*.dayfile"), + ("case/*.klist"), + ("case/*.in0"), + ("case/case.struct"), + ] + ) + + assert len(calc_info.local_copy_list) == 1 + assert calc_info.local_copy_list[0][-1] == "case/case.struct" + + +def test_default_singlefile(generate_calc_job, generate_inputs): + """Test the plugin for default inputs with structure as ``SinglefileData``.""" + structure = SinglefileData(io.BytesIO(b"content"), filename="structure.wien2k").store() + inputs = generate_inputs() + inputs.pop("aiida_structure") + inputs["wien2k_structure"] = structure + _, calc_info = generate_calc_job(Wien2kRun123Lapw, inputs=inputs) + + assert calc_info.remote_copy_list == [] + assert sorted(calc_info.retrieve_list) == sorted( + [ + ("case/*.scf0"), + ("case/*.scf1"), + ("case/*.scf2"), + ("case/*.scfm"), + ("case/*.scfc"), + ("case/*.error*"), + ("case/*.dayfile"), + ("case/*.klist"), + ("case/*.in0"), + ("case/case.struct"), + ] + ) + + assert len(calc_info.local_copy_list) == 1 + assert calc_info.local_copy_list[0] == (structure.uuid, "structure.wien2k", "case/case.struct") + + +def test_parameters(generate_calc_job, generate_inputs): + """Test the ``parameters`` input.""" + parameters = {"-i": "100", "-p": True} + inputs = generate_inputs(parameters=parameters) + _, calc_info = generate_calc_job(Wien2kRun123Lapw, inputs=inputs) + + assert calc_info.codes_info[0].cmdline_params == ["-i", "100", "-p"] diff --git a/tests/conftest.py b/tests/conftest.py new file mode 100644 index 0000000..ff33bdb --- /dev/null +++ b/tests/conftest.py @@ -0,0 +1,138 @@ +# -*- coding: utf-8 -*- +# pylint: disable=redefined-outer-name +"""Module with test fixtures.""" +from __future__ import annotations + +import collections +import pathlib + +import pytest +from aiida.common.folders import Folder +from aiida.common.links import LinkType +from aiida.engine.utils import instantiate_process +from aiida.manage.manager import get_manager +from aiida.orm import CalcJobNode, FolderData, StructureData, TrajectoryData +from aiida.plugins import ParserFactory +from ase.build import bulk + +pytest_plugins = ["aiida.manage.tests.pytest_fixtures"] # pylint: disable=invalid-name + + +@pytest.fixture +def filepath_tests() -> pathlib.Path: + """Return the path to the tests folder.""" + return pathlib.Path(__file__).resolve().parent + + +@pytest.fixture +def generate_calc_job(tmp_path): + """Return a factory to generate a :class:`aiida.engine.CalcJob` instance with the given inputs. + + The fixture will call ``prepare_for_submission`` and return a tuple of the temporary folder that was passed to it, + as well as the ``CalcInfo`` instance that it returned. + """ + + def factory(process_class, inputs=None, return_process=False): + """Create a :class:`aiida.engine.CalcJob` instance with the given inputs.""" + manager = get_manager() + runner = manager.get_runner() + process = instantiate_process(runner, process_class, **inputs or {}) + calc_info = process.prepare_for_submission(Folder(tmp_path)) + + if return_process: + return process + + return tmp_path, calc_info + + return factory + + +@pytest.fixture +def generate_calc_job_node(filepath_tests, aiida_localhost, tmp_path): + """Create and return a :class:`aiida.orm.CalcJobNode` instance.""" + + def flatten_inputs(inputs, prefix=""): + """Flatten inputs recursively like :meth:`aiida.engine.processes.process::Process._flatten_inputs`.""" + flat_inputs = [] + for key, value in inputs.items(): + if isinstance(value, collections.abc.Mapping): + flat_inputs.extend(flatten_inputs(value, prefix=prefix + key + "__")) + else: + flat_inputs.append((prefix + key, value)) + return flat_inputs + + def factory( + entry_point: str, + directory: str, + test_name: str, + inputs: dict = None, + retrieve_temporary_list: list[str] | None = None, + ): + """Create and return a :class:`aiida.orm.CalcJobNode` instance.""" + node = CalcJobNode( + computer=aiida_localhost, process_type=f"aiida.calculations:{entry_point}" + ) + + if inputs: + for link_label, input_node in flatten_inputs(inputs): + input_node.store() + node.add_incoming(input_node, link_type=LinkType.INPUT_CALC, link_label=link_label) + + node.store() + + filepath_retrieved = filepath_tests / "parsers" / "fixtures" / directory / test_name + + retrieved = FolderData() + retrieved.put_object_from_tree(filepath_retrieved) + retrieved.add_incoming(node, link_type=LinkType.CREATE, link_label="retrieved") + retrieved.store() + + if retrieve_temporary_list: + for pattern in retrieve_temporary_list: + for filename in filepath_retrieved.glob(pattern): + filepath = tmp_path / filename.relative_to(filepath_retrieved) + filepath.write_bytes(filename.read_bytes()) + + return node, tmp_path + + return node + + return factory + + +@pytest.fixture(scope="session") +def generate_parser(): + """Fixture to load a parser class for testing parsers.""" + + def factory(entry_point_name): + """Fixture to load a parser class for testing parsers. + + :param entry_point_name: entry point name of the parser class + :return: the `Parser` sub class + """ + return ParserFactory(entry_point_name) + + return factory + + +@pytest.fixture +def generate_structure(): + """Return factory to generate a ``StructureData`` instance.""" + + def factory(formula: str = "Si") -> StructureData: + """Generate a ``StructureData`` instance.""" + atoms = bulk(formula) + return StructureData(ase=atoms) + + return factory + + +@pytest.fixture +def generate_trajectory(generate_structure): + """Return factory to generate a ``TrajectoryData`` instance.""" + + def factory(formula: str = "Si") -> TrajectoryData: + """Generate a ``TrajectoryData`` instance.""" + return TrajectoryData(structurelist=[generate_structure(formula=formula)]) + + return factory diff --git a/tests/parsers/fixtures/scf123/default/_scheduler-stderr.txt b/tests/parsers/fixtures/scf123/default/_scheduler-stderr.txt new file mode 100644 index 0000000..29c9ae1 --- /dev/null +++ b/tests/parsers/fixtures/scf123/default/_scheduler-stderr.txt @@ -0,0 +1,84 @@ +NN ENDS +LSTART ENDS +KGEN ENDS +KGEN ENDS +NN ENDS +LSTART ENDS +KGEN ENDS +KGEN ENDS + LAPW0 END + LAPW1 END + LAPW2 END + CORE END + MIXER END + LAPW0 END + LAPW1 END + LAPW2 END + CORE END + MIXER END + LAPW0 END + LAPW1 END + LAPW2 END + CORE END + MIXER END + LAPW0 END + LAPW1 END + LAPW2 END + CORE END + MIXER END + LAPW0 END + LAPW1 END + LAPW2 END + CORE END + MIXER END + LAPW0 END + LAPW1 END + LAPW2 END + CORE END + MIXER END + LAPW0 END + LAPW1 END + LAPW2 END + CORE END + MIXER END + LAPW0 END + LAPW1 END + LAPW2 END + CORE END + MIXER END + LAPW0 END + LAPW1 END + LAPW2 END + CORE END + MIXER END + LAPW0 END + LAPW1 END + LAPW2 END + CORE END + MIXER END +KGEN ENDS + LAPW0 END + LAPW1 END + LAPW2 END + CORE END + MIXER END + LAPW0 END + LAPW1 END + LAPW2 END + CORE END + MIXER END + LAPW0 END + LAPW1 END + LAPW2 END + CORE END + MIXER END + LAPW0 END + LAPW1 END + LAPW2 END + CORE END + MIXER END + LAPW0 END + LAPW1 END + LAPW2 END + CORE END + MIXER END diff --git a/tests/parsers/fixtures/scf123/default/_scheduler-stdout.txt b/tests/parsers/fixtures/scf123/default/_scheduler-stdout.txt new file mode 100644 index 0000000..e69de29 diff --git a/tests/parsers/fixtures/scf123/default/case.dayfile b/tests/parsers/fixtures/scf123/default/case.dayfile new file mode 100644 index 0000000..de7f4a1 --- /dev/null +++ b/tests/parsers/fixtures/scf123/default/case.dayfile @@ -0,0 +1,64 @@ + +Calculating case in /psi12/scratch/aiida/scratch-aiida-223163/case +on psi12 with PID 26040 +using WIEN2k_21.1 (Release 12/4/2021) in /area51/WIEN2k_21 + + + start (Wed Mar 9 23:21:04 CET 2022) with lapw0 (100/99 to go) + + cycle 1 (Wed Mar 9 23:21:04 CET 2022) (100/99 to go) + +> lapw0 (23:21:04) 11.558u 0.143s 0:11.88 98.4% 0+0k 0+416io 0pf+0w +> lapw1 (23:21:16) 31.846u 6.707s 0:38.69 99.6% 0+0k 0+141288io 0pf+0w +> lapw2 (23:21:55) 8.395u 1.735s 0:10.26 98.6% 0+0k 0+3712io 0pf+0w +> lcore (23:22:05) 0.010u 0.015s 0:00.10 20.0% 0+0k 0+216io 0pf+0w +> mixer (23:22:05) 0.012u 0.017s 0:00.14 14.2% 0+0k 0+656io 0pf+0w +:ENERGY convergence: 0 0.000001 0 +:CHARGE convergence: 0 0.000001 0 +ec cc and fc_conv 0 0 1 + + cycle 2 (Wed Mar 9 23:22:05 CET 2022) (99/98 to go) + +> lapw0 (23:22:05) 11.157u 0.131s 0:11.46 98.4% 0+0k 0+416io 0pf+0w +> lapw1 (23:22:17) 31.357u 6.348s 0:37.84 99.6% 0+0k 0+141296io 0pf+0w +> lapw2 (23:22:55) 8.628u 1.584s 0:10.35 98.5% 0+0k 0+3712io 0pf+0w +> lcore (23:23:05) 0.023u 0.003s 0:00.23 8.6% 0+0k 0+216io 0pf+0w +> mixer (23:23:06) 0.025u 0.004s 0:00.21 9.5% 0+0k 0+648io 0pf+0w +:ENERGY convergence: 0 0.000001 0 +:CHARGE convergence: 0 0.000001 0 +ec cc and fc_conv 0 0 1 + + cycle 3 (Wed Mar 9 23:23:06 CET 2022) (98/97 to go) + +> lapw0 (23:23:06) 10.901u 0.196s 0:11.24 98.6% 0+0k 0+416io 0pf+0w +> lapw1 (23:23:17) 31.944u 6.208s 0:38.34 99.4% 0+0k 0+141320io 0pf+0w +> lapw2 (23:23:56) 8.518u 1.673s 0:10.37 98.1% 0+0k 0+3712io 0pf+0w +> lcore (23:24:06) 0.012u 0.012s 0:00.23 8.6% 0+0k 0+216io 0pf+0w +> mixer (23:24:07) 0.020u 0.016s 0:00.25 12.0% 0+0k 0+648io 0pf+0w +:ENERGY convergence: 1 0.000001 .0000000150000000 +:CHARGE convergence: 0 0.000001 .0000100 +ec cc and fc_conv 1 0 1 + + cycle 4 (Wed Mar 9 23:24:07 CET 2022) (97/96 to go) + +> lapw0 (23:24:07) 11.994u 0.068s 0:12.22 98.6% 0+0k 0+416io 0pf+0w +> lapw1 (23:24:19) 31.573u 6.304s 0:38.06 99.5% 0+0k 0+141304io 0pf+0w +> lapw2 (23:24:58) 8.517u 1.605s 0:10.46 96.6% 0+0k 0+3712io 0pf+0w +> lcore (23:25:08) 0.024u 0.008s 0:00.20 10.0% 0+0k 0+216io 0pf+0w +> mixer (23:25:08) 0.019u 0.014s 0:00.29 6.8% 0+0k 0+648io 0pf+0w +:ENERGY convergence: 1 0.000001 .0000000050000000 +:CHARGE convergence: 0 0.000001 .0000021 +ec cc and fc_conv 1 0 1 + + cycle 5 (Wed Mar 9 23:25:09 CET 2022) (96/95 to go) + +> lapw0 (23:25:09) 11.815u 0.079s 0:12.02 98.8% 0+0k 0+416io 0pf+0w +> lapw1 (23:25:21) 31.583u 5.919s 0:37.63 99.6% 0+0k 0+141304io 0pf+0w +> lapw2 (23:25:59) 8.283u 1.595s 0:10.11 97.6% 0+0k 0+3712io 0pf+0w +> lcore (23:26:09) 0.008u 0.016s 0:00.26 3.8% 0+0k 0+216io 0pf+0w +> mixer (23:26:09) 0.029u 0.004s 0:00.30 6.6% 0+0k 0+648io 0pf+0w +:ENERGY convergence: 1 0.000001 0 +:CHARGE convergence: 1 0.000001 -.0000003 +ec cc and fc_conv 1 1 1 + +> stop diff --git a/tests/parsers/fixtures/scf123/default/case.klist b/tests/parsers/fixtures/scf123/default/case.klist new file mode 100644 index 0000000..3b08698 --- /dev/null +++ b/tests/parsers/fixtures/scf123/default/case.klist @@ -0,0 +1,1331 @@ + 1 0 0 0 37 1.0 -7.0 1.5 0 k, div: ( 37 37 37) + 2 1 1 0 37 12.0 + 3 2 2 0 37 12.0 + 4 3 3 0 37 12.0 + 5 4 4 0 37 12.0 + 6 5 5 0 37 12.0 + 7 6 6 0 37 12.0 + 8 7 7 0 37 12.0 + 9 8 8 0 37 12.0 + 10 9 9 0 37 12.0 + 11 10 10 0 37 12.0 + 12 11 11 0 37 12.0 + 13 12 12 0 37 12.0 + 14 13 13 0 37 12.0 + 15 14 14 0 37 12.0 + 16 15 15 0 37 12.0 + 17 16 16 0 37 12.0 + 18 17 17 0 37 12.0 + 19 18 18 0 37 12.0 + 20 2 1 1 37 24.0 + 21 3 2 1 37 48.0 + 22 4 3 1 37 48.0 + 23 5 4 1 37 48.0 + 24 6 5 1 37 48.0 + 25 7 6 1 37 48.0 + 26 8 7 1 37 48.0 + 27 9 8 1 37 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37 37 28 37 6.0 + 1303 37 36 29 37 24.0 + 1304 37 35 30 37 24.0 + 1305 38 36 30 37 24.0 + 1306 37 34 31 37 24.0 + 1307 38 35 31 37 48.0 + 1308 37 33 32 37 24.0 + 1309 38 34 32 37 48.0 + 1310 39 35 32 37 24.0 + 1311 38 33 33 37 24.0 + 1312 39 34 33 37 48.0 + 1313 40 34 34 37 8.0 + 1314 37 37 30 37 6.0 + 1315 37 36 31 37 24.0 + 1316 37 35 32 37 24.0 + 1317 38 36 32 37 24.0 + 1318 37 34 33 37 24.0 + 1319 38 35 33 37 48.0 + 1320 38 34 34 37 24.0 + 1321 39 35 34 37 24.0 + 1322 37 37 32 37 6.0 + 1323 37 36 33 37 24.0 + 1324 37 35 34 37 24.0 + 1325 38 36 34 37 24.0 + 1326 38 35 35 37 24.0 + 1327 37 37 34 37 6.0 + 1328 37 36 35 37 24.0 + 1329 38 36 36 37 8.0 + 1330 37 37 36 37 6.0 +END diff --git a/tests/parsers/fixtures/scf123/default/case.scf0 b/tests/parsers/fixtures/scf123/default/case.scf0 new file mode 100644 index 0000000..8c1651c --- /dev/null +++ b/tests/parsers/fixtures/scf123/default/case.scf0 @@ -0,0 +1,41 @@ + Euler-Maclaurian Coulomb + Consistent 3/8+Simpson combinations at start/end + New Mode for Coulomb Integral + Extension of core to zero + LDM version in phi + Fifth-order quadrature in outwin + Lebedev-Laikov Grid in lapw0 + + + --------- +:ITE015: 15. ITERATION + --------- + +:NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL + SUBSTANCE: ASE generated + + LATTICE = B +:POT : POTENTIAL OPTION EX_PBE EC_PBE VX_PBE VC_PBE +:LAT : LATTICE CONSTANTS= 7.75400 7.75400 7.75400 1.571 1.571 1.571 +:VOL : UNIT CELL VOLUME = 233.10302 + MODE OF CALCULATION IS = RELA + NON-SPINPOLARIZED CALCULATION +:IFFT : FFT-parameters: 192 192 192 Factor: 3.00 + + + CONVERGENCE PARAMETER FOR PSEUDOCHARGE: NCON= 9 + MAXIMAL VALUE OF RMT(JATOM)*ABSK(NKK) : RK =58.69263 + + +:VKCOUL : VK-COUL convergence: 0.185E-11 + Lebedev grid of 350 + :rho_min: 2.000000000000000E-008 1.000000000000000E-009 +:VCOUL001 ATOMNUMBER= 1 I 1 VCOUL-ZERO = 0.16048E+00 +:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.6967024E-04 +:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.6967024E-04 +:DEN : DENSITY INTEGRAL = -5564.04495098 (Ry) + ELS_POTENTIAL_AT Z=0 and Z=0.5: -1.51295 -1.51295 + ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 +:VZERO:v0,v0c,v0x -2.21647 -1.51295 -0.70352 v5,v5c,v5x -2.21647 -1.51295 -0.70352 +:VZERY:v0,v0c,v0x -0.66807 0.00000 -0.66807 v5,v5c,v5x -0.66807 0.00000 -0.66807 +:VZERX:v0,v0c,v0x -0.66807 0.00000 -0.66807 v5,v5c,v5x -0.66807 0.00000 -0.66807 diff --git a/tests/parsers/fixtures/scf123/default/case.scf1 b/tests/parsers/fixtures/scf123/default/case.scf1 new file mode 100644 index 0000000..70fa29f --- /dev/null +++ b/tests/parsers/fixtures/scf123/default/case.scf1 @@ -0,0 +1,28 @@ +:LMAX-WF: 10 Non-Spherical LMAX: 8 + + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM I 1 +:e__0001: OVERALL ENERGY PARAMETER IS 0.1348 + OVERALL BASIS SET ON ATOM IS LAPW +:E2_0001: E( 2)= 0.1348 + APW+lo +:E2_0001: E( 2)= -2.9793 E(BOTTOM)= -3.037 E(TOP)= -2.921 1 2 130 + LOCAL ORBITAL +:E0_0001: E( 0)= 0.5348 + APW+lo +:E0_0001: E( 0)= -0.2938 E(BOTTOM)= -1.455 E(TOP)= 0.867 4 5 218 + LOCAL ORBITAL +:E1_0001: E( 1)= 0.1348 + APW+lo +:E1_0001: E( 1)= 0.1348 + LOCAL ORBITAL(SECDER) + + K= 0.000000 0.000000 0.000000 1 +:RKM : MATRIX SIZE 339LOs: 18 RKM= 9.71 WEIGHT= 1.00 PGR: + EIGENVALUES ARE: +:EIG00001: -2.9668617 -2.9668617 -2.9668617 -2.9666673 -2.9666673 +:EIG00006: -0.6680162 0.3990716 0.3990716 0.3990716 0.8582331 +:EIG00011: 1.0635949 1.0635949 1.0635949 1.2362981 1.2362981 +:EIG00016: 1.2658357 1.2658357 1.2658357 + ******************************************************** + +:KPT : NUMBER OF K-POINTS: 1330 diff --git a/tests/parsers/fixtures/scf123/default/case.scf2 b/tests/parsers/fixtures/scf123/default/case.scf2 new file mode 100644 index 0000000..a382bf4 --- /dev/null +++ b/tests/parsers/fixtures/scf123/default/case.scf2 @@ -0,0 +1,45 @@ + + + TEMP.-SMEARING WITH 0.00450 Ry + -S / Kb = -0.37032826 + -(T*S) = -0.00166648 + Chem Pot = 0.33477877 + Bandranges (emin - emax) and occupancy: +:BAN00001: 1 -2.966965 -2.966718 2.00000000 +:BAN00002: 2 -2.966964 -2.966705 2.00000000 +:BAN00003: 3 -2.966862 -2.966219 2.00000000 +:BAN00004: 4 -2.966712 -2.966218 2.00000000 +:BAN00005: 5 -2.966691 -2.966159 2.00000000 +:BAN00006: 6 -0.668016 -0.477945 2.00000000 +:BAN00007: 7 -0.010090 0.399072 1.98334908 +:BAN00008: 8 0.078339 0.399072 1.86798333 +:BAN00009: 9 0.132380 0.399072 1.14866759 +:BAN00010: 10 0.652352 1.128443 0.00000000 +:BAN00011: 11 0.653974 1.161042 0.00000000 +:BAN00012: 12 0.911830 1.516011 0.00000000 +:BAN00013: 13 1.041138 1.516884 0.00000000 +:BAN00014: 14 1.077884 1.639045 0.00000000 + Energy to separate low and high energystates: -0.06009 + + +:NOE : NUMBER OF ELECTRONS = 17.000 + +:FER : F E R M I - ENERGY(FERMI-SM.)= 0.3347787693 +:GMA : POTENTIAL AND CHARGE CUT-OFF 25.00 Ry**.5 + +:POS001: ATOM 1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 53.000 I 1 + + LMMAX 5 + LM= 0 0 4 0 4 4 6 0 6 4 + +:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 14.0015 (RMT= 2.3500 ) +:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G +:QTL001: 1.5144 2.4940 9.9895 0.0033 0.0000 0.0000 0.0000 3.9908 5.9988 0.0000 0.0000 0.0000 + Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low +:EPL001: 1.4599 -0.5603 0.0056 -0.5715 9.9684 -2.9665 0.0002 -0.5516 + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi +:EPH001: 0.0545 0.1505 2.4884 0.1900 0.0211 0.2054 0.0031 0.2167 + +:CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 17.000000 + +:SUM : SUM OF EIGENVALUES = -29.905479317 diff --git a/tests/parsers/fixtures/scf123/default/case.scfc b/tests/parsers/fixtures/scf123/default/case.scfc new file mode 100644 index 0000000..637e27f --- /dev/null +++ b/tests/parsers/fixtures/scf123/default/case.scfc @@ -0,0 +1,21 @@ + + 1.ATOM I 1 12 CORE STATES +:1S 001: 1S -2421.874283990 Ry +:2S 001: 2S -373.456347034 Ry +:2PP001: 2P* -350.336815592 Ry +:2P 001: 2P -328.379636462 Ry +:3S 001: 3S -74.803114051 Ry +:3PP001: 3P* -65.247499911 Ry +:3P 001: 3P -61.115261853 Ry +:3DD001: 3D* -44.287166642 Ry +:3D 001: 3D -43.418258970 Ry +:4S 001: 4S -12.537613751 Ry +:4PP001: 4P* -9.203649602 Ry +:4P 001: 4P -8.399179257 Ry + + TOTAL CORE CORRECTION STRESS TENSOR in Ry/Bohr^3, EQ. (6.48) + ************************************************************ +:STR_CORE001: 40.8509278978 0.0000000000 0.0000000000 +:STR_CORE002: 0.0000000000 40.8509278978 0.0000000000 +:STR_CORE003: 0.0000000000 0.0000000000 40.8509278978 + ************************************************************ diff --git a/tests/parsers/fixtures/scf123/default/case.scfm b/tests/parsers/fixtures/scf123/default/case.scfm new file mode 100644 index 0000000..32d210d --- /dev/null +++ b/tests/parsers/fixtures/scf123/default/case.scfm @@ -0,0 +1,110 @@ +:CINT001 Core Integral Atom 1 35.99913210 + + DENSITY AT NUCLEUS + JATOM VALENCE SEMI-CORE CORE TOTAL +:RTO001: 1 214.456624 0.000000 356995.554320 357210.010944 + + CHARGES OF NEW CHARGE DENSITY +:NTO : INTERSTITIAL CHARGE = 2.998466 +:NPC : INTERSTITIAL CHARGE = 5.806889 +:NTO001: CHARGE SPHERE 1 = 50.000666 + +:NEC01: NUCLEAR AND ELECTRONIC CHARGE 53.00000 52.99913 + + CHARGES OF OLD CHARGE DENSITY +:OTO : INTERSTITIAL CHARGE = 2.999334 +:OPC : INTERSTITIAL CHARGE = 5.808569 +:OTO001: CHARGE SPHERE 1 = 50.000666 + +:NEC02: NUCLEAR AND ELECTRONIC CHARGE 53.00000 53.00000 + + CONVERGENCE TEST +:DTO001: DIFFERENCE IN SPHERE 1 = 0.0000007 + +:DIS : CHARGE DISTANCE ( 0.0000007 for atom 1 spin 1) 0.0000007 + +****************************************************** +* MULTISECANT MIXING VER9 RELEASE 10.8.3 * +* Standard Mode with step bound * +* Multisecant MSR1 Algorithm * +* Regularization 2.000E-04 * +* Minimum Greed 1.000E-03 * +* Max Number of Memory Steps 8 * +****************************************************** + + +:FULLRMS/Atom 0.0000008077 +:PLANE: PW /ATOM 3.15577 DISTAN 4.11E-07 % 1.30E-05 +:CHARG: CLM/ATOM 798.86594 DISTAN 6.95E-07 % 8.70E-08 + +Step History + Dmix Dmixt Red Pred Step Lambda MagAbs Beta + 1 2.0527E-01 3.5000E-02 9.50E-01 1.00E+00 3.00E+00 1.00E+00 2.07E-05 1.00E+00 + 2 2.0527E-01 5.0000E-02 9.50E-01 1.00E+00 3.00E+00 1.00E+00 2.07E-05 1.00E+00 + 3 2.0527E-01 2.0527E-01 2.59E-02 4.74E-02 3.00E+00 1.00E+00 1.69E-03 1.00E+00 + 4 3.4212E-01 3.4212E-01 3.53E-01 9.98E-01 2.53E+01 1.00E+00 3.68E-04 1.00E+00 + 5 5.7020E-01 5.7020E-01 -1.00E+00 6.29E-01 3.37E+01 1.04E+00 1.73E-04 1.00E+00 +: Number of Memory Steps 4 Skipping 0 + +:PREDicted Charge, CTotal, PW Trust 3.01E-06 3.01E-06 9.91E-07 +:PREDicted DMix, Beta, BLim 2.69E+00 1.00E+00 2.42E+00 + +Eigenvalues, unscaled except for SY+YY with Slambda= 1.12741 Ylambda= 1.00000 + # SY Real SY Imag SS YY SY+YY Real SY+YY Imag + 1 9.62299E-01 0.00000E+00 9.54466E-01 1.21977E+00 2.12969E+00 0.00000E+00 + 2 6.19125E-01 0.00000E+00 3.73328E-01 9.25302E-01 1.79797E+00 0.00000E+00 + 3 5.31597E-09 0.00000E+00 1.64911E-02 4.09911E-02 7.23443E-02 0.00000E+00 + 4 2.75120E-02 0.00000E+00 1.12486E-09 2.58069E-08 3.18266E-08 0.00000E+00 + +: Singular value 2.130E+00 Weight 1.000E+00 Projection -1.024E-07 +: Singular value 1.798E+00 Weight 1.000E+00 Projection -1.246E-07 +: Singular value 7.233E-02 Weight 1.000E+00 Projection 3.653E-06 +: Singular value 3.183E-08 Weight 5.582E-09 Projection 1.085E-12 +:RANK : ACTIVE 3.00/4 = 75.00 % ; YY RANK 3.00/4 = 75.00 % +:TRUST: Step 1.00E+02 Charge 3.51E-03 (e) CTO 2.12E-02 (e) PW 3.75E-02 (e) +:DIRM : MEMORY 4/8 RED 0.16 PRED 0.63 NEXT 0.43 +:DIRP : |MSR1|= 3.358E-07 |PRATT|= 4.114E-07 ANGLE= 10.9 DEGREES +:DIRQ : |MSR1|= 5.444E-07 |PRATT|= 6.950E-07 ANGLE= 11.9 DEGREES +:DIRT : |MSR1|= 6.397E-07 |PRATT|= 8.077E-07 ANGLE= 11.7 DEGREES +:MIX : MSR1 REGULARIZATION: 4.26E-04 GREED: 0.95034 Newton 1.00 0.7920 + + CHARGES OF MIXED CHARGE DENSITY +:CTO : INTERSTITIAL CHARGE = 2.999334 +:CPC : INTERSTITIAL CHARGE = 5.808569 +:CTO001: CHARGE SPHERE 1 = 50.000666 + +:NEC03: NUCLEAR AND ELECTRONIC CHARGE 53.00000 53.00000 + +PW CHANGE H K L Current Change Residue +:PTO001: 0 0 0 3.77854535E-02 2.051E-10 4.220E-10 +:PTO002: 0 -1 -1 1.47837598E-01 1.223E-08 1.803E-08 +:PTO003: 0 0 -2 2.31596808E-02 -2.155E-09 -6.179E-10 +:PTO004: 1 -1 -2 2.34573575E-02 9.884E-09 1.271E-08 +:PTO005: 0 -2 -2 -1.76227916E-03 8.734E-10 1.306E-09 +:PTO006: 0 -1 -3 -1.43686997E-02 -7.527E-09 -7.850E-09 +:PTO007: 2 -2 -2 -5.20129114E-03 -4.530E-09 -4.707E-09 +:PTO008: 1 -2 -3 -2.78088098E-02 -2.247E-08 -2.373E-08 +:PTO009: 0 0 -4 -2.89985849E-03 -1.071E-09 -1.232E-09 +:PTO010: 1 -1 -4 -8.91727594E-03 -5.108E-09 -5.620E-09 +:PTO011: 0 -3 -3 -4.38371227E-03 -4.148E-09 -4.385E-09 +:PTO012: 0 -2 -4 -6.56184525E-03 -4.698E-09 -5.091E-09 + +:ENE : ********** TOTAL ENERGY IN Ry = -14238.10360884 + + + ************************************************************ + TOTAL STRESS TENSOR, EQ. (6.187) + ************************************************************ + + + In Ry/Bohr^3 + +:STRESS_RY001: 40.8509278978 0.0000000000 0.0000000000 +:STRESS_RY002: 0.0000000000 40.8509278978 0.0000000000 +:STRESS_RY003: 0.0000000000 0.0000000000 40.8509278978 + + In GPa, 10 Kbar = 1 Gpa + +:STRESS_GPa001: 600938.2450286547 0.0000000000 0.0000000000 +:STRESS_GPa002: 0.0000000000 600938.2450286547 0.0000000000 +:STRESS_GPa003: 0.0000000000 0.0000000000 600938.2450286547 diff --git a/tests/parsers/fixtures/scf123/default/case.struct b/tests/parsers/fixtures/scf123/default/case.struct new file mode 100644 index 0000000..f723d42 --- /dev/null +++ b/tests/parsers/fixtures/scf123/default/case.struct @@ -0,0 +1,205 @@ +ASE generated +B LATTICE,NONEQUIV.ATOMS: 1 229 Im-3m +MODE OF CALC=RELA + 7.754003 7.754003 7.754003 90.000000 90.000000 90.000000 +ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000 + MULT= 1 ISPLIT= 2 +I 1 NPT= 781 R0=0.00001000 RMT= 2.35000 Z: 53. +LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 + 0.0000000 1.0000000 0.0000000 + 0.0000000 0.0000000 1.0000000 + 48 NUMBER OF SYMMETRY OPERATIONS + 1 0 0 0.00000000 + 0 1 0 0.00000000 + 0 0 1 0.00000000 + 1 +-1 0 0 0.00000000 + 0-1 0 0.00000000 + 0 0 1 0.00000000 + 2 +-1 0 0 0.00000000 + 0 1 0 0.00000000 + 0 0-1 0.00000000 + 3 + 1 0 0 0.00000000 + 0-1 0 0.00000000 + 0 0-1 0.00000000 + 4 + 0 0 1 0.00000000 + 1 0 0 0.00000000 + 0 1 0 0.00000000 + 5 + 0 0 1 0.00000000 +-1 0 0 0.00000000 + 0-1 0 0.00000000 + 6 + 0 0-1 0.00000000 +-1 0 0 0.00000000 + 0 1 0 0.00000000 + 7 + 0 0-1 0.00000000 + 1 0 0 0.00000000 + 0-1 0 0.00000000 + 8 + 0 1 0 0.00000000 + 0 0 1 0.00000000 + 1 0 0 0.00000000 + 9 + 0-1 0 0.00000000 + 0 0 1 0.00000000 +-1 0 0 0.00000000 + 10 + 0 1 0 0.00000000 + 0 0-1 0.00000000 +-1 0 0 0.00000000 + 11 + 0-1 0 0.00000000 + 0 0-1 0.00000000 + 1 0 0 0.00000000 + 12 + 0 1 0 0.00000000 + 1 0 0 0.00000000 + 0 0-1 0.00000000 + 13 + 0-1 0 0.00000000 +-1 0 0 0.00000000 + 0 0-1 0.00000000 + 14 + 0 1 0 0.00000000 +-1 0 0 0.00000000 + 0 0 1 0.00000000 + 15 + 0-1 0 0.00000000 + 1 0 0 0.00000000 + 0 0 1 0.00000000 + 16 + 1 0 0 0.00000000 + 0 0 1 0.00000000 + 0-1 0 0.00000000 + 17 +-1 0 0 0.00000000 + 0 0 1 0.00000000 + 0 1 0 0.00000000 + 18 +-1 0 0 0.00000000 + 0 0-1 0.00000000 + 0-1 0 0.00000000 + 19 + 1 0 0 0.00000000 + 0 0-1 0.00000000 + 0 1 0 0.00000000 + 20 + 0 0 1 0.00000000 + 0 1 0 0.00000000 +-1 0 0 0.00000000 + 21 + 0 0 1 0.00000000 + 0-1 0 0.00000000 + 1 0 0 0.00000000 + 22 + 0 0-1 0.00000000 + 0 1 0 0.00000000 + 1 0 0 0.00000000 + 23 + 0 0-1 0.00000000 + 0-1 0 0.00000000 +-1 0 0 0.00000000 + 24 +-1 0 0 0.00000000 + 0-1 0 0.00000000 + 0 0-1 0.00000000 + 25 + 1 0 0 0.00000000 + 0 1 0 0.00000000 + 0 0-1 0.00000000 + 26 + 1 0 0 0.00000000 + 0-1 0 0.00000000 + 0 0 1 0.00000000 + 27 +-1 0 0 0.00000000 + 0 1 0 0.00000000 + 0 0 1 0.00000000 + 28 + 0 0-1 0.00000000 +-1 0 0 0.00000000 + 0-1 0 0.00000000 + 29 + 0 0-1 0.00000000 + 1 0 0 0.00000000 + 0 1 0 0.00000000 + 30 + 0 0 1 0.00000000 + 1 0 0 0.00000000 + 0-1 0 0.00000000 + 31 + 0 0 1 0.00000000 +-1 0 0 0.00000000 + 0 1 0 0.00000000 + 32 + 0-1 0 0.00000000 + 0 0-1 0.00000000 +-1 0 0 0.00000000 + 33 + 0 1 0 0.00000000 + 0 0-1 0.00000000 + 1 0 0 0.00000000 + 34 + 0-1 0 0.00000000 + 0 0 1 0.00000000 + 1 0 0 0.00000000 + 35 + 0 1 0 0.00000000 + 0 0 1 0.00000000 +-1 0 0 0.00000000 + 36 + 0-1 0 0.00000000 +-1 0 0 0.00000000 + 0 0 1 0.00000000 + 37 + 0 1 0 0.00000000 + 1 0 0 0.00000000 + 0 0 1 0.00000000 + 38 + 0-1 0 0.00000000 + 1 0 0 0.00000000 + 0 0-1 0.00000000 + 39 + 0 1 0 0.00000000 +-1 0 0 0.00000000 + 0 0-1 0.00000000 + 40 +-1 0 0 0.00000000 + 0 0-1 0.00000000 + 0 1 0 0.00000000 + 41 + 1 0 0 0.00000000 + 0 0-1 0.00000000 + 0-1 0 0.00000000 + 42 + 1 0 0 0.00000000 + 0 0 1 0.00000000 + 0 1 0 0.00000000 + 43 +-1 0 0 0.00000000 + 0 0 1 0.00000000 + 0-1 0 0.00000000 + 44 + 0 0-1 0.00000000 + 0-1 0 0.00000000 + 1 0 0 0.00000000 + 45 + 0 0-1 0.00000000 + 0 1 0 0.00000000 +-1 0 0 0.00000000 + 46 + 0 0 1 0.00000000 + 0-1 0 0.00000000 +-1 0 0 0.00000000 + 47 + 0 0 1 0.00000000 + 0 1 0 0.00000000 + 1 0 0 0.00000000 + 48 +Precise positions + 0.000000000000000 0.000000000000000 0.000000000000000 diff --git a/tests/parsers/fixtures/scf123/default/dstart.error b/tests/parsers/fixtures/scf123/default/dstart.error new file mode 100644 index 0000000..e69de29 diff --git a/tests/parsers/fixtures/scf123/default/lapw0.error b/tests/parsers/fixtures/scf123/default/lapw0.error new file mode 100644 index 0000000..e69de29 diff --git a/tests/parsers/fixtures/scf123/default/lapw1.error b/tests/parsers/fixtures/scf123/default/lapw1.error new file mode 100644 index 0000000..e69de29 diff --git a/tests/parsers/fixtures/scf123/default/lapw2.error b/tests/parsers/fixtures/scf123/default/lapw2.error new file mode 100644 index 0000000..e69de29 diff --git a/tests/parsers/fixtures/scf123/default/lcore.error b/tests/parsers/fixtures/scf123/default/lcore.error new file mode 100644 index 0000000..e69de29 diff --git a/tests/parsers/fixtures/scf123/default/mixer.error b/tests/parsers/fixtures/scf123/default/mixer.error new file mode 100644 index 0000000..e69de29 diff --git a/tests/parsers/fixtures/scf123/default/prec3.dayfile b/tests/parsers/fixtures/scf123/default/prec3.dayfile new file mode 100644 index 0000000..a96f1dd --- /dev/null +++ b/tests/parsers/fixtures/scf123/default/prec3.dayfile @@ -0,0 +1,122 @@ + +Calculating case in /psi12/scratch/aiida/scratch-aiida-223163/case +on psi12 with PID 14620 +using WIEN2k_21.1 (Release 12/4/2021) in /area51/WIEN2k_21 + + + start (Wed Mar 9 23:16:45 CET 2022) with lapw0 (100/99 to go) + + cycle 1 (Wed Mar 9 23:16:45 CET 2022) (100/99 to go) + +> lapw0 (23:16:45) 11.850u 0.088s 0:12.33 96.7% 0+0k 0+336io 0pf+0w +> lapw1 (23:16:57) 7.904u 1.673s 0:09.86 97.0% 0+0k 0+38368io 0pf+0w +> lapw2 (23:17:07) 2.181u 0.432s 0:02.76 94.5% 0+0k 0+1408io 0pf+0w +> lcore (23:17:10) 0.021u 0.018s 0:00.13 23.0% 0+0k 0+216io 0pf+0w +> mixer (23:17:10) INFO: K-LIST in CLMSUM changed in MIXER + Not zero search 263 + Note: k-list has changed +0.058u 0.004s 0:00.82 6.0% 0+0k 0+672io 0pf+0w +:ENERGY convergence: 0 0.000001 0 +:CHARGE convergence: 0 0.000001 0 +ec cc and fc_conv 0 0 1 + + cycle 2 (Wed Mar 9 23:17:12 CET 2022) (99/98 to go) + +> lapw0 (23:17:12) 10.902u 0.184s 0:11.50 96.3% 0+0k 0+424io 0pf+0w +> lapw1 (23:17:23) 8.094u 1.475s 0:09.73 98.2% 0+0k 0+36576io 0pf+0w +> lapw2 (23:17:33) 2.210u 0.388s 0:02.77 93.5% 0+0k 0+1360io 0pf+0w +> lcore (23:17:36) 0.013u 0.010s 0:00.12 16.6% 0+0k 0+216io 0pf+0w +> mixer (23:17:36) 0.023u 0.019s 0:00.25 12.0% 0+0k 0+648io 0pf+0w +:ENERGY convergence: 0 0.000001 0 +:CHARGE convergence: 0 0.000001 0 +ec cc and fc_conv 0 0 1 + + cycle 3 (Wed Mar 9 23:17:37 CET 2022) (98/97 to go) + +> lapw0 (23:17:37) 12.017u 0.063s 0:12.49 96.6% 0+0k 0+416io 0pf+0w +> lapw1 (23:17:49) 7.998u 1.625s 0:09.81 97.9% 0+0k 8+35768io 0pf+0w +> lapw2 (23:17:59) 2.416u 0.468s 0:03.19 89.9% 0+0k 0+1336io 0pf+0w +> lcore (23:18:02) 0.015u 0.011s 0:00.31 6.4% 0+0k 0+216io 0pf+0w +> mixer (23:18:03) 0.024u 0.010s 0:00.31 9.6% 0+0k 0+648io 0pf+0w +:ENERGY convergence: 0 0.000001 .0001443700000000 +:CHARGE convergence: 0 0.000001 .0391467 +ec cc and fc_conv 0 0 1 + + cycle 4 (Wed Mar 9 23:18:03 CET 2022) (97/96 to go) + +> lapw0 (23:18:03) 12.041u 0.075s 0:12.25 98.8% 0+0k 0+416io 0pf+0w +> lapw1 (23:18:16) 7.785u 1.629s 0:09.54 98.5% 0+0k 0+35576io 0pf+0w +> lapw2 (23:18:25) 2.246u 0.429s 0:02.85 93.3% 0+0k 0+1336io 0pf+0w +> lcore (23:18:28) 0.017u 0.008s 0:00.12 8.3% 0+0k 0+216io 0pf+0w +> mixer (23:18:28) 0.024u 0.009s 0:00.21 9.5% 0+0k 0+648io 0pf+0w +:ENERGY convergence: 0 0.000001 .0001110700000000 +:CHARGE convergence: 0 0.000001 .0315547 +ec cc and fc_conv 0 0 1 + + cycle 5 (Wed Mar 9 23:18:29 CET 2022) (96/95 to go) + +> lapw0 (23:18:29) 11.713u 0.054s 0:11.93 98.5% 0+0k 0+416io 0pf+0w +> lapw1 (23:18:41) 7.759u 1.664s 0:09.61 97.9% 0+0k 0+35464io 0pf+0w +> lapw2 (23:18:50) 2.188u 0.440s 0:02.77 94.5% 0+0k 0+1328io 0pf+0w +> lcore (23:18:53) 0.009u 0.015s 0:00.10 10.0% 0+0k 0+216io 0pf+0w +> mixer (23:18:53) 0.020u 0.013s 0:00.20 15.0% 0+0k 0+648io 0pf+0w +:ENERGY convergence: 0 0.000001 .0000606850000000 +:CHARGE convergence: 0 0.000001 .0013981 +ec cc and fc_conv 0 0 1 + + cycle 6 (Wed Mar 9 23:18:54 CET 2022) (95/94 to go) + +> lapw0 (23:18:54) 12.199u 0.051s 0:12.40 98.7% 0+0k 0+424io 0pf+0w +> lapw1 (23:19:06) 8.067u 1.609s 0:09.85 98.0% 0+0k 0+35352io 0pf+0w +> lapw2 (23:19:16) 2.232u 0.396s 0:02.81 93.2% 0+0k 0+1328io 0pf+0w +> lcore (23:19:19) 0.031u 0.007s 0:00.12 25.0% 0+0k 0+216io 0pf+0w +> mixer (23:19:19) 0.022u 0.013s 0:00.16 18.7% 0+0k 0+648io 0pf+0w +:ENERGY convergence: 0 0.000001 .0000199800000000 +:CHARGE convergence: 0 0.000001 .0005296 +ec cc and fc_conv 0 0 1 + + cycle 7 (Wed Mar 9 23:19:20 CET 2022) (94/93 to go) + +> lapw0 (23:19:20) 11.783u 0.075s 0:12.18 97.2% 0+0k 0+416io 0pf+0w +> lapw1 (23:19:32) 7.840u 1.508s 0:09.47 98.6% 0+0k 0+35328io 0pf+0w +> lapw2 (23:19:42) 2.191u 0.392s 0:02.75 93.8% 0+0k 0+1328io 0pf+0w +> lcore (23:19:44) 0.024u 0.010s 0:00.13 23.0% 0+0k 0+216io 0pf+0w +> mixer (23:19:45) 0.027u 0.009s 0:00.26 7.6% 0+0k 0+648io 0pf+0w +:ENERGY convergence: 0 0.000001 .0000010450000000 +:CHARGE convergence: 0 0.000001 .0000156 +ec cc and fc_conv 0 0 1 + + cycle 8 (Wed Mar 9 23:19:45 CET 2022) (93/92 to go) + +> lapw0 (23:19:45) 11.725u 0.076s 0:12.32 95.6% 0+0k 0+416io 0pf+0w +> lapw1 (23:19:58) 7.671u 1.655s 0:09.62 96.8% 0+0k 0+35320io 0pf+0w +> lapw2 (23:20:07) 2.220u 0.393s 0:02.86 91.2% 0+0k 0+1328io 0pf+0w +> lcore (23:20:10) 0.015u 0.010s 0:00.18 11.1% 0+0k 0+216io 0pf+0w +> mixer (23:20:11) 0.027u 0.011s 0:00.19 15.7% 0+0k 0+648io 0pf+0w +:ENERGY convergence: 1 0.000001 .0000002450000000 +:CHARGE convergence: 0 0.000001 .0000091 +ec cc and fc_conv 1 0 1 + + cycle 9 (Wed Mar 9 23:20:11 CET 2022) (92/91 to go) + +> lapw0 (23:20:11) 11.920u 0.066s 0:12.14 98.6% 0+0k 0+416io 0pf+0w +> lapw1 (23:20:23) 7.781u 1.784s 0:09.89 96.6% 0+0k 0+35320io 0pf+0w +> lapw2 (23:20:33) 2.309u 0.404s 0:02.92 92.4% 0+0k 0+1328io 0pf+0w +> lcore (23:20:36) 0.018u 0.021s 0:00.32 9.3% 0+0k 0+216io 0pf+0w +> mixer (23:20:37) 0.037u 0.004s 0:00.23 13.0% 0+0k 0+648io 0pf+0w +:ENERGY convergence: 1 0.000001 .0000000300000000 +:CHARGE convergence: 0 0.000001 .0000001 +ec cc and fc_conv 1 0 1 + + cycle 10 (Wed Mar 9 23:20:37 CET 2022) (91/90 to go) + +> lapw0 (23:20:37) 11.848u 0.052s 0:12.18 97.6% 0+0k 0+424io 0pf+0w +> lapw1 (23:20:49) 7.914u 1.367s 0:09.46 97.9% 0+0k 0+35328io 0pf+0w +> lapw2 (23:20:59) 2.168u 0.432s 0:02.75 94.1% 0+0k 0+1328io 0pf+0w +> lcore (23:21:02) 0.018u 0.007s 0:00.30 3.3% 0+0k 0+216io 0pf+0w +> mixer (23:21:02) 0.029u 0.010s 0:00.27 11.1% 0+0k 0+648io 0pf+0w +:ENERGY convergence: 1 0.000001 .0000000100000000 +:CHARGE convergence: 1 0.000001 -.0000009 +ec cc and fc_conv 1 1 1 + +> stop diff --git a/tests/parsers/fixtures/scf123/default/prec3.klist b/tests/parsers/fixtures/scf123/default/prec3.klist new file mode 100644 index 0000000..ecfee8a --- /dev/null +++ b/tests/parsers/fixtures/scf123/default/prec3.klist @@ -0,0 +1,329 @@ + 1 0 0 0 22 1.0 -7.0 1.5 0 k, div: ( 22 22 22) + 2 1 1 0 22 12.0 + 3 2 2 0 22 12.0 + 4 3 3 0 22 12.0 + 5 4 4 0 22 12.0 + 6 5 5 0 22 12.0 + 7 6 6 0 22 12.0 + 8 7 7 0 22 12.0 + 9 8 8 0 22 12.0 + 10 9 9 0 22 12.0 + 11 10 10 0 22 12.0 + 12 11 11 0 22 6.0 + 13 2 1 1 22 24.0 + 14 3 2 1 22 48.0 + 15 4 3 1 22 48.0 + 16 5 4 1 22 48.0 + 17 6 5 1 22 48.0 + 18 7 6 1 22 48.0 + 19 8 7 1 22 48.0 + 20 9 8 1 22 48.0 + 21 10 9 1 22 48.0 + 22 11 10 1 22 48.0 + 23 4 2 2 22 24.0 + 24 5 3 2 22 48.0 + 25 6 4 2 22 48.0 + 26 7 5 2 22 48.0 + 27 8 6 2 22 48.0 + 28 9 7 2 22 48.0 + 29 10 8 2 22 48.0 + 30 11 9 2 22 48.0 + 31 12 10 2 22 24.0 + 32 6 3 3 22 24.0 + 33 7 4 3 22 48.0 + 34 8 5 3 22 48.0 + 35 9 6 3 22 48.0 + 36 10 7 3 22 48.0 + 37 11 8 3 22 48.0 + 38 12 9 3 22 48.0 + 39 8 4 4 22 24.0 + 40 9 5 4 22 48.0 + 41 10 6 4 22 48.0 + 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11 22 24.0 + 274 22 20 12 22 24.0 + 275 23 21 12 22 24.0 + 276 22 19 13 22 24.0 + 277 23 20 13 22 48.0 + 278 22 18 14 22 24.0 + 279 23 19 14 22 48.0 + 280 24 20 14 22 24.0 + 281 22 17 15 22 24.0 + 282 23 18 15 22 48.0 + 283 24 19 15 22 48.0 + 284 22 16 16 22 12.0 + 285 23 17 16 22 48.0 + 286 24 18 16 22 48.0 + 287 25 19 16 22 24.0 + 288 24 17 17 22 24.0 + 289 25 18 17 22 48.0 + 290 26 18 18 22 8.0 + 291 22 22 12 22 6.0 + 292 22 21 13 22 24.0 + 293 22 20 14 22 24.0 + 294 23 21 14 22 24.0 + 295 22 19 15 22 24.0 + 296 23 20 15 22 48.0 + 297 22 18 16 22 24.0 + 298 23 19 16 22 48.0 + 299 24 20 16 22 24.0 + 300 22 17 17 22 12.0 + 301 23 18 17 22 48.0 + 302 24 19 17 22 48.0 + 303 24 18 18 22 24.0 + 304 25 19 18 22 24.0 + 305 22 22 14 22 6.0 + 306 22 21 15 22 24.0 + 307 22 20 16 22 24.0 + 308 23 21 16 22 24.0 + 309 22 19 17 22 24.0 + 310 23 20 17 22 48.0 + 311 22 18 18 22 12.0 + 312 23 19 18 22 48.0 + 313 24 20 18 22 24.0 + 314 24 19 19 22 24.0 + 315 22 22 16 22 6.0 + 316 22 21 17 22 24.0 + 317 22 20 18 22 24.0 + 318 23 21 18 22 24.0 + 319 22 19 19 22 12.0 + 320 23 20 19 22 48.0 + 321 24 20 20 22 8.0 + 322 22 22 18 22 6.0 + 323 22 21 19 22 24.0 + 324 22 20 20 22 12.0 + 325 23 21 20 22 24.0 + 326 22 22 20 22 6.0 + 327 22 21 21 22 12.0 + 328 22 22 22 22 1.0 +END diff --git a/tests/parsers/fixtures/scf123/default/prec3.scf0 b/tests/parsers/fixtures/scf123/default/prec3.scf0 new file mode 100644 index 0000000..bcfe2fa --- /dev/null +++ b/tests/parsers/fixtures/scf123/default/prec3.scf0 @@ -0,0 +1,41 @@ + Euler-Maclaurian Coulomb + Consistent 3/8+Simpson combinations at start/end + New Mode for Coulomb Integral + Extension of core to zero + LDM version in phi + Fifth-order quadrature in outwin + Lebedev-Laikov Grid in lapw0 + + + --------- +:ITE010: 10. ITERATION + --------- + +:NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL + SUBSTANCE: ASE generated + + LATTICE = B +:POT : POTENTIAL OPTION EX_PBE EC_PBE VX_PBE VC_PBE +:LAT : LATTICE CONSTANTS= 7.75400 7.75400 7.75400 1.571 1.571 1.571 +:VOL : UNIT CELL VOLUME = 233.10302 + MODE OF CALCULATION IS = RELA + NON-SPINPOLARIZED CALCULATION +:IFFT : FFT-parameters: 192 192 192 Factor: 3.00 + + + CONVERGENCE PARAMETER FOR PSEUDOCHARGE: NCON= 9 + MAXIMAL VALUE OF RMT(JATOM)*ABSK(NKK) : RK =58.69263 + + +:VKCOUL : VK-COUL convergence: 0.185E-11 + Lebedev grid of 350 + :rho_min: 2.000000000000000E-008 1.000000000000000E-009 +:VCOUL001 ATOMNUMBER= 1 I 1 VCOUL-ZERO = 0.16048E+00 +:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.6961982E-04 +:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.6961982E-04 +:DEN : DENSITY INTEGRAL = -5564.04561718 (Ry) + ELS_POTENTIAL_AT Z=0 and Z=0.5: -1.51295 -1.51295 + ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 +:VZERO:v0,v0c,v0x -2.21647 -1.51295 -0.70352 v5,v5c,v5x -2.21647 -1.51295 -0.70352 +:VZERY:v0,v0c,v0x -0.66807 0.00000 -0.66807 v5,v5c,v5x -0.66807 0.00000 -0.66807 +:VZERX:v0,v0c,v0x -0.66807 0.00000 -0.66807 v5,v5c,v5x -0.66807 0.00000 -0.66807 diff --git a/tests/parsers/fixtures/scf123/default/prec3.scf1 b/tests/parsers/fixtures/scf123/default/prec3.scf1 new file mode 100644 index 0000000..e4e9976 --- /dev/null +++ b/tests/parsers/fixtures/scf123/default/prec3.scf1 @@ -0,0 +1,28 @@ +:LMAX-WF: 10 Non-Spherical LMAX: 8 + + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM I 1 +:e__0001: OVERALL ENERGY PARAMETER IS 0.1349 + OVERALL BASIS SET ON ATOM IS LAPW +:E2_0001: E( 2)= 0.1349 + APW+lo +:E2_0001: E( 2)= -2.9793 E(BOTTOM)= -3.037 E(TOP)= -2.921 1 2 131 + LOCAL ORBITAL +:E0_0001: E( 0)= 0.5349 + APW+lo +:E0_0001: E( 0)= -0.2938 E(BOTTOM)= -1.455 E(TOP)= 0.867 4 5 217 + LOCAL ORBITAL +:E1_0001: E( 1)= 0.1349 + APW+lo +:E1_0001: E( 1)= 0.1349 + LOCAL ORBITAL(SECDER) + + K= 0.000000 0.000000 0.000000 1 +:RKM : MATRIX SIZE 339LOs: 18 RKM= 9.71 WEIGHT= 1.00 PGR: + EIGENVALUES ARE: +:EIG00001: -2.9668489 -2.9668489 -2.9668489 -2.9666544 -2.9666544 +:EIG00006: -0.6680101 0.3990775 0.3990775 0.3990775 0.8582377 +:EIG00011: 1.0635991 1.0635991 1.0635991 1.2363002 1.2363002 +:EIG00016: 1.2658387 1.2658387 1.2658387 + ******************************************************** + +:KPT : NUMBER OF K-POINTS: 328 diff --git a/tests/parsers/fixtures/scf123/default/prec3.scf2 b/tests/parsers/fixtures/scf123/default/prec3.scf2 new file mode 100644 index 0000000..d0f231d --- /dev/null +++ b/tests/parsers/fixtures/scf123/default/prec3.scf2 @@ -0,0 +1,45 @@ + + + TEMP.-SMEARING WITH 0.00450 Ry + -S / Kb = -0.37618879 + -(T*S) = -0.00169285 + Chem Pot = 0.33481812 + Bandranges (emin - emax) and occupancy: +:BAN00001: 1 -2.966952 -2.966708 2.00000000 +:BAN00002: 2 -2.966952 -2.966688 2.00000000 +:BAN00003: 3 -2.966849 -2.966205 2.00000000 +:BAN00004: 4 -2.966699 -2.966205 2.00000000 +:BAN00005: 5 -2.966668 -2.966144 2.00000000 +:BAN00006: 6 -0.668010 -0.477607 2.00000000 +:BAN00007: 7 -0.010698 0.399077 1.98404042 +:BAN00008: 8 0.079740 0.399077 1.86805340 +:BAN00009: 9 0.132012 0.399077 1.14790618 +:BAN00010: 10 0.651909 1.105596 0.00000000 +:BAN00011: 11 0.651909 1.162363 0.00000000 +:BAN00012: 12 0.927396 1.525639 0.00000000 +:BAN00013: 13 1.043314 1.525639 0.00000000 +:BAN00014: 14 1.081561 1.635307 0.00000000 + Energy to separate low and high energystates: -0.06070 + + +:NOE : NUMBER OF ELECTRONS = 17.000 + +:FER : F E R M I - ENERGY(FERMI-SM.)= 0.3348181194 +:GMA : POTENTIAL AND CHARGE CUT-OFF 25.00 Ry**.5 + +:POS001: ATOM 1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 53.000 I 1 + + LMMAX 5 + LM= 0 0 4 0 4 4 6 0 6 4 + +:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 14.0016 (RMT= 2.3500 ) +:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G +:QTL001: 1.5144 2.4940 9.9895 0.0033 0.0000 0.0000 0.0000 3.9908 5.9988 0.0000 0.0000 0.0000 + Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low +:EPL001: 1.4599 -0.5603 0.0056 -0.5715 9.9684 -2.9665 0.0002 -0.5516 + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi +:EPH001: 0.0545 0.1505 2.4884 0.1900 0.0211 0.2054 0.0031 0.2167 + +:CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 17.000000 + +:SUM : SUM OF EIGENVALUES = -29.905308643 diff --git a/tests/parsers/fixtures/scf123/default/prec3.scfc b/tests/parsers/fixtures/scf123/default/prec3.scfc new file mode 100644 index 0000000..4d29e9e --- /dev/null +++ b/tests/parsers/fixtures/scf123/default/prec3.scfc @@ -0,0 +1,21 @@ + + 1.ATOM I 1 12 CORE STATES +:1S 001: 1S -2421.874268991 Ry +:2S 001: 2S -373.456332912 Ry +:2PP001: 2P* -350.336801357 Ry +:2P 001: 2P -328.379622264 Ry +:3S 001: 3S -74.803100173 Ry +:3PP001: 3P* -65.247486018 Ry +:3P 001: 3P -61.115247973 Ry +:3DD001: 3D* -44.287152774 Ry +:3D 001: 3D -43.418245106 Ry +:4S 001: 4S -12.537600412 Ry +:4PP001: 4P* -9.203636319 Ry +:4P 001: 4P -8.399166020 Ry + + TOTAL CORE CORRECTION STRESS TENSOR in Ry/Bohr^3, EQ. (6.48) + ************************************************************ +:STR_CORE001: 40.8509278978 0.0000000000 0.0000000000 +:STR_CORE002: 0.0000000000 40.8509278978 0.0000000000 +:STR_CORE003: 0.0000000000 0.0000000000 40.8509278978 + ************************************************************ diff --git a/tests/parsers/fixtures/scf123/default/prec3.scfm b/tests/parsers/fixtures/scf123/default/prec3.scfm new file mode 100644 index 0000000..4601dc0 --- /dev/null +++ b/tests/parsers/fixtures/scf123/default/prec3.scfm @@ -0,0 +1,122 @@ +:CINT001 Core Integral Atom 1 35.99913210 + + DENSITY AT NUCLEUS + JATOM VALENCE SEMI-CORE CORE TOTAL +:RTO001: 1 214.455790 0.000000 356995.554183 357210.009972 + + CHARGES OF NEW CHARGE DENSITY +:NTO : INTERSTITIAL CHARGE = 2.998437 +:NPC : INTERSTITIAL CHARGE = 5.806939 +:NTO001: CHARGE SPHERE 1 = 50.000695 + +:NEC01: NUCLEAR AND ELECTRONIC CHARGE 53.00000 52.99913 + + CHARGES OF OLD CHARGE DENSITY +:OTO : INTERSTITIAL CHARGE = 2.999305 +:OPC : INTERSTITIAL CHARGE = 5.808619 +:OTO001: CHARGE SPHERE 1 = 50.000695 + +:NEC02: NUCLEAR AND ELECTRONIC CHARGE 53.00000 53.00000 + + CONVERGENCE TEST +:DTO001: DIFFERENCE IN SPHERE 1 = 0.0000001 + +:DIS : CHARGE DISTANCE ( 0.0000001 for atom 1 spin 1) 0.0000001 + +****************************************************** +* MULTISECANT MIXING VER9 RELEASE 10.8.3 * +* Standard Mode with step bound * +* Multisecant MSR1 Algorithm * +* Regularization 2.000E-04 * +* Minimum Greed 1.000E-03 * +* Max Number of Memory Steps 8 * +****************************************************** + + +:FULLRMS/Atom 0.0000000999 +:PLANE: PW /ATOM 3.15579 DISTAN 2.45E-08 % 7.76E-07 +:CHARG: CLM/ATOM 798.86594 DISTAN 9.68E-08 % 1.21E-08 + +Step History + Dmix Dmixt Red Pred Step Lambda MagAbs Beta + 2 7.5459E-01 3.5000E-02 1.53E-01 1.00E+00 2.45E-01 1.00E+00 4.64E-02 1.00E+00 + 3 7.5459E-01 2.3464E-01 7.43E-01 9.66E-01 2.45E-01 1.00E+00 4.95E-02 1.00E+00 + 4 8.7114E-01 5.7655E-01 4.37E-01 4.27E-01 6.46E-01 1.02E+00 9.71E-02 1.00E+00 + 5 8.0174E-01 8.0174E-01 2.95E-02 6.48E-02 1.16E+00 1.01E+00 7.60E-02 1.00E+00 + 6 1.0000E+00 1.0000E+00 2.93E-01 4.08E-01 1.78E+01 1.00E+00 3.45E-02 1.00E+00 + 7 1.0000E+00 1.0000E+00 4.50E-02 1.25E-01 2.71E+01 1.03E+00 1.54E-02 9.98E-01 + 8 1.0000E+00 1.0000E+00 4.52E-01 4.44E-01 1.00E+02 1.07E+00 2.56E-03 1.00E+00 + 9 8.8228E-01 8.8228E-01 1.55E-01 1.20E-01 1.00E+02 1.13E+00 1.16E-03 1.00E+00 + 10 1.0000E+00 1.0000E+00 -1.00E+00 1.46E-01 1.00E+02 1.18E+00 1.79E-04 1.00E+00 +: Number of Memory Steps 8 Skipping 1 + +:PREDicted Charge, CTotal, PW Trust 9.28E-07 9.28E-07 1.46E-06 +:PREDicted DMix, Beta, BLim 6.89E+00 1.06E+00 1.01E+01 + +Eigenvalues, unscaled except for SY+YY with Slambda= 1.19843 Ylambda= 1.00000 + # SY Real SY Imag SS YY SY+YY Real SY+YY Imag + 1 2.09292E+00 0.00000E+00 1.92040E+00 2.91322E+00 5.33605E+00 0.00000E+00 + 2 6.35065E-01 0.00000E+00 6.20955E-01 7.88015E-01 1.58934E+00 0.00000E+00 + 3 3.78866E-01 0.00000E+00 2.51286E-01 4.18901E-01 9.17270E-01 0.00000E+00 + 4 4.59645E-02 0.00000E+00 3.98294E-02 5.20348E-02 1.08375E-01 0.00000E+00 + 5 1.39734E-02 0.00000E+00 1.41506E-02 1.34309E-02 2.97500E-02 0.00000E+00 + 6 1.52745E-05 0.00000E+00 3.77853E-03 5.04823E-03 1.04261E-02 0.00000E+00 + 7 4.41462E-03 0.00000E+00 3.44119E-03 4.17285E-03 8.74809E-03 0.00000E+00 + 8 3.89222E-03 0.00000E+00 1.45076E-05 1.60612E-05 3.47636E-05 0.00000E+00 + +: Singular value 5.357E+00 Weight 1.000E+00 Projection -1.513E-08 +: Singular value 1.591E+00 Weight 1.000E+00 Projection 1.013E-07 +: Singular value 9.154E-01 Weight 1.000E+00 Projection -1.753E-08 +: Singular value 1.084E-01 Weight 9.999E-01 Projection -2.422E-08 +: Singular value 2.977E-02 Weight 9.987E-01 Projection 1.477E-07 +: Singular value 1.042E-02 Weight 9.895E-01 Projection -2.715E-08 +: Singular value 8.720E-03 Weight 9.851E-01 Projection 2.457E-08 +: Singular value 3.476E-05 Weight 1.052E-03 Projection 2.350E-09 +:RANK : ACTIVE 6.97/8 = 87.18 % ; YY RANK 6.89/8 = 86.11 % +:TRUST: Step 1.00E+02 Charge 3.94E-03 (e) CTO 8.13E-03 (e) PW 4.94E-02 (e) +:DIRM : MEMORY 8/8 RED 0.06 PRED 0.15 NEXT 0.17 +:DIRP : |MSR1|= 4.088E-08 |PRATT|= 2.449E-08 ANGLE= 13.1 DEGREES +:DIRQ : |MSR1|= 6.456E-08 |PRATT|= 9.681E-08 ANGLE= 21.6 DEGREES +:DIRT : |MSR1|= 7.641E-08 |PRATT|= 9.986E-08 ANGLE= 27.2 DEGREES +:MIX : MSE1 REGULARIZATION: 1.07E-03 GREED: 1.00000 Newton 1.00 0.7652 + + CHARGES OF MIXED CHARGE DENSITY +:CTO : INTERSTITIAL CHARGE = 2.999305 +:CPC : INTERSTITIAL CHARGE = 5.808619 +:CTO001: CHARGE SPHERE 1 = 50.000695 + +:NEC03: NUCLEAR AND ELECTRONIC CHARGE 53.00000 53.00000 + +PW CHANGE H K L Current Change Residue +:PTO001: 0 0 0 3.77855425E-02 -2.002E-10 -1.623E-10 +:PTO002: 0 -1 -1 1.47838514E-01 -1.369E-09 -6.201E-10 +:PTO003: 0 0 -2 2.31600129E-02 -2.760E-10 1.764E-12 +:PTO004: 1 -1 -2 2.34546344E-02 -2.177E-09 -1.327E-09 +:PTO005: 0 -2 -2 -1.76397406E-03 -9.166E-10 -6.209E-10 +:PTO006: 0 -1 -3 -1.43709016E-02 -1.273E-09 -8.552E-10 +:PTO007: 2 -2 -2 -5.20234528E-03 -2.107E-10 -1.282E-10 +:PTO008: 1 -2 -3 -2.78139342E-02 -8.981E-10 -5.598E-10 +:PTO009: 0 0 -4 -2.90016933E-03 -9.131E-11 -5.753E-11 +:PTO010: 1 -1 -4 -8.91863060E-03 -1.802E-10 -9.834E-11 +:PTO011: 0 -3 -3 -4.38467565E-03 -6.796E-11 -3.515E-11 +:PTO012: 0 -2 -4 -6.56312974E-03 -9.157E-11 -4.292E-11 + +:ENE : ********** TOTAL ENERGY IN Ry = -14238.10360495 + + + ************************************************************ + TOTAL STRESS TENSOR, EQ. (6.187) + ************************************************************ + + + In Ry/Bohr^3 + +:STRESS_RY001: 40.8509278978 0.0000000000 0.0000000000 +:STRESS_RY002: 0.0000000000 40.8509278978 0.0000000000 +:STRESS_RY003: 0.0000000000 0.0000000000 40.8509278978 + + In GPa, 10 Kbar = 1 Gpa + +:STRESS_GPa001: 600938.2450286547 0.0000000000 0.0000000000 +:STRESS_GPa002: 0.0000000000 600938.2450286547 0.0000000000 +:STRESS_GPa003: 0.0000000000 0.0000000000 600938.2450286547 diff --git a/tests/parsers/fixtures/scf123/default/prec3k.dayfile b/tests/parsers/fixtures/scf123/default/prec3k.dayfile new file mode 100644 index 0000000..de7f4a1 --- /dev/null +++ b/tests/parsers/fixtures/scf123/default/prec3k.dayfile @@ -0,0 +1,64 @@ + +Calculating case in /psi12/scratch/aiida/scratch-aiida-223163/case +on psi12 with PID 26040 +using WIEN2k_21.1 (Release 12/4/2021) in /area51/WIEN2k_21 + + + start (Wed Mar 9 23:21:04 CET 2022) with lapw0 (100/99 to go) + + cycle 1 (Wed Mar 9 23:21:04 CET 2022) (100/99 to go) + +> lapw0 (23:21:04) 11.558u 0.143s 0:11.88 98.4% 0+0k 0+416io 0pf+0w +> lapw1 (23:21:16) 31.846u 6.707s 0:38.69 99.6% 0+0k 0+141288io 0pf+0w +> lapw2 (23:21:55) 8.395u 1.735s 0:10.26 98.6% 0+0k 0+3712io 0pf+0w +> lcore (23:22:05) 0.010u 0.015s 0:00.10 20.0% 0+0k 0+216io 0pf+0w +> mixer (23:22:05) 0.012u 0.017s 0:00.14 14.2% 0+0k 0+656io 0pf+0w +:ENERGY convergence: 0 0.000001 0 +:CHARGE convergence: 0 0.000001 0 +ec cc and fc_conv 0 0 1 + + cycle 2 (Wed Mar 9 23:22:05 CET 2022) (99/98 to go) + +> lapw0 (23:22:05) 11.157u 0.131s 0:11.46 98.4% 0+0k 0+416io 0pf+0w +> lapw1 (23:22:17) 31.357u 6.348s 0:37.84 99.6% 0+0k 0+141296io 0pf+0w +> lapw2 (23:22:55) 8.628u 1.584s 0:10.35 98.5% 0+0k 0+3712io 0pf+0w +> lcore (23:23:05) 0.023u 0.003s 0:00.23 8.6% 0+0k 0+216io 0pf+0w +> mixer (23:23:06) 0.025u 0.004s 0:00.21 9.5% 0+0k 0+648io 0pf+0w +:ENERGY convergence: 0 0.000001 0 +:CHARGE convergence: 0 0.000001 0 +ec cc and fc_conv 0 0 1 + + cycle 3 (Wed Mar 9 23:23:06 CET 2022) (98/97 to go) + +> lapw0 (23:23:06) 10.901u 0.196s 0:11.24 98.6% 0+0k 0+416io 0pf+0w +> lapw1 (23:23:17) 31.944u 6.208s 0:38.34 99.4% 0+0k 0+141320io 0pf+0w +> lapw2 (23:23:56) 8.518u 1.673s 0:10.37 98.1% 0+0k 0+3712io 0pf+0w +> lcore (23:24:06) 0.012u 0.012s 0:00.23 8.6% 0+0k 0+216io 0pf+0w +> mixer (23:24:07) 0.020u 0.016s 0:00.25 12.0% 0+0k 0+648io 0pf+0w +:ENERGY convergence: 1 0.000001 .0000000150000000 +:CHARGE convergence: 0 0.000001 .0000100 +ec cc and fc_conv 1 0 1 + + cycle 4 (Wed Mar 9 23:24:07 CET 2022) (97/96 to go) + +> lapw0 (23:24:07) 11.994u 0.068s 0:12.22 98.6% 0+0k 0+416io 0pf+0w +> lapw1 (23:24:19) 31.573u 6.304s 0:38.06 99.5% 0+0k 0+141304io 0pf+0w +> lapw2 (23:24:58) 8.517u 1.605s 0:10.46 96.6% 0+0k 0+3712io 0pf+0w +> lcore (23:25:08) 0.024u 0.008s 0:00.20 10.0% 0+0k 0+216io 0pf+0w +> mixer (23:25:08) 0.019u 0.014s 0:00.29 6.8% 0+0k 0+648io 0pf+0w +:ENERGY convergence: 1 0.000001 .0000000050000000 +:CHARGE convergence: 0 0.000001 .0000021 +ec cc and fc_conv 1 0 1 + + cycle 5 (Wed Mar 9 23:25:09 CET 2022) (96/95 to go) + +> lapw0 (23:25:09) 11.815u 0.079s 0:12.02 98.8% 0+0k 0+416io 0pf+0w +> lapw1 (23:25:21) 31.583u 5.919s 0:37.63 99.6% 0+0k 0+141304io 0pf+0w +> lapw2 (23:25:59) 8.283u 1.595s 0:10.11 97.6% 0+0k 0+3712io 0pf+0w +> lcore (23:26:09) 0.008u 0.016s 0:00.26 3.8% 0+0k 0+216io 0pf+0w +> mixer (23:26:09) 0.029u 0.004s 0:00.30 6.6% 0+0k 0+648io 0pf+0w +:ENERGY convergence: 1 0.000001 0 +:CHARGE convergence: 1 0.000001 -.0000003 +ec cc and fc_conv 1 1 1 + +> stop diff --git a/tests/parsers/fixtures/scf123/default/prec3k.in0 b/tests/parsers/fixtures/scf123/default/prec3k.in0 new file mode 100644 index 0000000..b071297 --- /dev/null +++ b/tests/parsers/fixtures/scf123/default/prec3k.in0 @@ -0,0 +1,3 @@ +TOT XC_PBE (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_SCAN) +NR2V IFFT (R2V) + 64 64 64 3.00 1 NCON 9 # min IFFT-parameters, enhancement factor, iprint, NCON n diff --git a/tests/parsers/fixtures/scf123/default/prec3k.klist b/tests/parsers/fixtures/scf123/default/prec3k.klist new file mode 100644 index 0000000..3b08698 --- /dev/null +++ b/tests/parsers/fixtures/scf123/default/prec3k.klist @@ -0,0 +1,1331 @@ + 1 0 0 0 37 1.0 -7.0 1.5 0 k, div: ( 37 37 37) + 2 1 1 0 37 12.0 + 3 2 2 0 37 12.0 + 4 3 3 0 37 12.0 + 5 4 4 0 37 12.0 + 6 5 5 0 37 12.0 + 7 6 6 0 37 12.0 + 8 7 7 0 37 12.0 + 9 8 8 0 37 12.0 + 10 9 9 0 37 12.0 + 11 10 10 0 37 12.0 + 12 11 11 0 37 12.0 + 13 12 12 0 37 12.0 + 14 13 13 0 37 12.0 + 15 14 14 0 37 12.0 + 16 15 15 0 37 12.0 + 17 16 16 0 37 12.0 + 18 17 17 0 37 12.0 + 19 18 18 0 37 12.0 + 20 2 1 1 37 24.0 + 21 3 2 1 37 48.0 + 22 4 3 1 37 48.0 + 23 5 4 1 37 48.0 + 24 6 5 1 37 48.0 + 25 7 6 1 37 48.0 + 26 8 7 1 37 48.0 + 27 9 8 1 37 48.0 + 28 10 9 1 37 48.0 + 29 11 10 1 37 48.0 + 30 12 11 1 37 48.0 + 31 13 12 1 37 48.0 + 32 14 13 1 37 48.0 + 33 15 14 1 37 48.0 + 34 16 15 1 37 48.0 + 35 17 16 1 37 48.0 + 36 18 17 1 37 48.0 + 37 19 18 1 37 24.0 + 38 4 2 2 37 24.0 + 39 5 3 2 37 48.0 + 40 6 4 2 37 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34 37 8.0 + 1314 37 37 30 37 6.0 + 1315 37 36 31 37 24.0 + 1316 37 35 32 37 24.0 + 1317 38 36 32 37 24.0 + 1318 37 34 33 37 24.0 + 1319 38 35 33 37 48.0 + 1320 38 34 34 37 24.0 + 1321 39 35 34 37 24.0 + 1322 37 37 32 37 6.0 + 1323 37 36 33 37 24.0 + 1324 37 35 34 37 24.0 + 1325 38 36 34 37 24.0 + 1326 38 35 35 37 24.0 + 1327 37 37 34 37 6.0 + 1328 37 36 35 37 24.0 + 1329 38 36 36 37 8.0 + 1330 37 37 36 37 6.0 +END diff --git a/tests/parsers/fixtures/scf123/default/prec3k.scf0 b/tests/parsers/fixtures/scf123/default/prec3k.scf0 new file mode 100644 index 0000000..8c1651c --- /dev/null +++ b/tests/parsers/fixtures/scf123/default/prec3k.scf0 @@ -0,0 +1,41 @@ + Euler-Maclaurian Coulomb + Consistent 3/8+Simpson combinations at start/end + New Mode for Coulomb Integral + Extension of core to zero + LDM version in phi + Fifth-order quadrature in outwin + Lebedev-Laikov Grid in lapw0 + + + --------- +:ITE015: 15. ITERATION + --------- + +:NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL + SUBSTANCE: ASE generated + + LATTICE = B +:POT : POTENTIAL OPTION EX_PBE EC_PBE VX_PBE VC_PBE +:LAT : LATTICE CONSTANTS= 7.75400 7.75400 7.75400 1.571 1.571 1.571 +:VOL : UNIT CELL VOLUME = 233.10302 + MODE OF CALCULATION IS = RELA + NON-SPINPOLARIZED CALCULATION +:IFFT : FFT-parameters: 192 192 192 Factor: 3.00 + + + CONVERGENCE PARAMETER FOR PSEUDOCHARGE: NCON= 9 + MAXIMAL VALUE OF RMT(JATOM)*ABSK(NKK) : RK =58.69263 + + +:VKCOUL : VK-COUL convergence: 0.185E-11 + Lebedev grid of 350 + :rho_min: 2.000000000000000E-008 1.000000000000000E-009 +:VCOUL001 ATOMNUMBER= 1 I 1 VCOUL-ZERO = 0.16048E+00 +:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.6967024E-04 +:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.6967024E-04 +:DEN : DENSITY INTEGRAL = -5564.04495098 (Ry) + ELS_POTENTIAL_AT Z=0 and Z=0.5: -1.51295 -1.51295 + ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 +:VZERO:v0,v0c,v0x -2.21647 -1.51295 -0.70352 v5,v5c,v5x -2.21647 -1.51295 -0.70352 +:VZERY:v0,v0c,v0x -0.66807 0.00000 -0.66807 v5,v5c,v5x -0.66807 0.00000 -0.66807 +:VZERX:v0,v0c,v0x -0.66807 0.00000 -0.66807 v5,v5c,v5x -0.66807 0.00000 -0.66807 diff --git a/tests/parsers/fixtures/scf123/default/prec3k.scf1 b/tests/parsers/fixtures/scf123/default/prec3k.scf1 new file mode 100644 index 0000000..70fa29f --- /dev/null +++ b/tests/parsers/fixtures/scf123/default/prec3k.scf1 @@ -0,0 +1,28 @@ +:LMAX-WF: 10 Non-Spherical LMAX: 8 + + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM I 1 +:e__0001: OVERALL ENERGY PARAMETER IS 0.1348 + OVERALL BASIS SET ON ATOM IS LAPW +:E2_0001: E( 2)= 0.1348 + APW+lo +:E2_0001: E( 2)= -2.9793 E(BOTTOM)= -3.037 E(TOP)= -2.921 1 2 130 + LOCAL ORBITAL +:E0_0001: E( 0)= 0.5348 + APW+lo +:E0_0001: E( 0)= -0.2938 E(BOTTOM)= -1.455 E(TOP)= 0.867 4 5 218 + LOCAL ORBITAL +:E1_0001: E( 1)= 0.1348 + APW+lo +:E1_0001: E( 1)= 0.1348 + LOCAL ORBITAL(SECDER) + + K= 0.000000 0.000000 0.000000 1 +:RKM : MATRIX SIZE 339LOs: 18 RKM= 9.71 WEIGHT= 1.00 PGR: + EIGENVALUES ARE: +:EIG00001: -2.9668617 -2.9668617 -2.9668617 -2.9666673 -2.9666673 +:EIG00006: -0.6680162 0.3990716 0.3990716 0.3990716 0.8582331 +:EIG00011: 1.0635949 1.0635949 1.0635949 1.2362981 1.2362981 +:EIG00016: 1.2658357 1.2658357 1.2658357 + ******************************************************** + +:KPT : NUMBER OF K-POINTS: 1330 diff --git a/tests/parsers/fixtures/scf123/default/prec3k.scf2 b/tests/parsers/fixtures/scf123/default/prec3k.scf2 new file mode 100644 index 0000000..a382bf4 --- /dev/null +++ b/tests/parsers/fixtures/scf123/default/prec3k.scf2 @@ -0,0 +1,45 @@ + + + TEMP.-SMEARING WITH 0.00450 Ry + -S / Kb = -0.37032826 + -(T*S) = -0.00166648 + Chem Pot = 0.33477877 + Bandranges (emin - emax) and occupancy: +:BAN00001: 1 -2.966965 -2.966718 2.00000000 +:BAN00002: 2 -2.966964 -2.966705 2.00000000 +:BAN00003: 3 -2.966862 -2.966219 2.00000000 +:BAN00004: 4 -2.966712 -2.966218 2.00000000 +:BAN00005: 5 -2.966691 -2.966159 2.00000000 +:BAN00006: 6 -0.668016 -0.477945 2.00000000 +:BAN00007: 7 -0.010090 0.399072 1.98334908 +:BAN00008: 8 0.078339 0.399072 1.86798333 +:BAN00009: 9 0.132380 0.399072 1.14866759 +:BAN00010: 10 0.652352 1.128443 0.00000000 +:BAN00011: 11 0.653974 1.161042 0.00000000 +:BAN00012: 12 0.911830 1.516011 0.00000000 +:BAN00013: 13 1.041138 1.516884 0.00000000 +:BAN00014: 14 1.077884 1.639045 0.00000000 + Energy to separate low and high energystates: -0.06009 + + +:NOE : NUMBER OF ELECTRONS = 17.000 + +:FER : F E R M I - ENERGY(FERMI-SM.)= 0.3347787693 +:GMA : POTENTIAL AND CHARGE CUT-OFF 25.00 Ry**.5 + +:POS001: ATOM 1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 53.000 I 1 + + LMMAX 5 + LM= 0 0 4 0 4 4 6 0 6 4 + +:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 14.0015 (RMT= 2.3500 ) +:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G +:QTL001: 1.5144 2.4940 9.9895 0.0033 0.0000 0.0000 0.0000 3.9908 5.9988 0.0000 0.0000 0.0000 + Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low +:EPL001: 1.4599 -0.5603 0.0056 -0.5715 9.9684 -2.9665 0.0002 -0.5516 + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi +:EPH001: 0.0545 0.1505 2.4884 0.1900 0.0211 0.2054 0.0031 0.2167 + +:CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 17.000000 + +:SUM : SUM OF EIGENVALUES = -29.905479317 diff --git a/tests/parsers/fixtures/scf123/default/prec3k.scfc b/tests/parsers/fixtures/scf123/default/prec3k.scfc new file mode 100644 index 0000000..637e27f --- /dev/null +++ b/tests/parsers/fixtures/scf123/default/prec3k.scfc @@ -0,0 +1,21 @@ + + 1.ATOM I 1 12 CORE STATES +:1S 001: 1S -2421.874283990 Ry +:2S 001: 2S -373.456347034 Ry +:2PP001: 2P* -350.336815592 Ry +:2P 001: 2P -328.379636462 Ry +:3S 001: 3S -74.803114051 Ry +:3PP001: 3P* -65.247499911 Ry +:3P 001: 3P -61.115261853 Ry +:3DD001: 3D* -44.287166642 Ry +:3D 001: 3D -43.418258970 Ry +:4S 001: 4S -12.537613751 Ry +:4PP001: 4P* -9.203649602 Ry +:4P 001: 4P -8.399179257 Ry + + TOTAL CORE CORRECTION STRESS TENSOR in Ry/Bohr^3, EQ. (6.48) + ************************************************************ +:STR_CORE001: 40.8509278978 0.0000000000 0.0000000000 +:STR_CORE002: 0.0000000000 40.8509278978 0.0000000000 +:STR_CORE003: 0.0000000000 0.0000000000 40.8509278978 + ************************************************************ diff --git a/tests/parsers/fixtures/scf123/default/prec3k.scfm b/tests/parsers/fixtures/scf123/default/prec3k.scfm new file mode 100644 index 0000000..32d210d --- /dev/null +++ b/tests/parsers/fixtures/scf123/default/prec3k.scfm @@ -0,0 +1,110 @@ +:CINT001 Core Integral Atom 1 35.99913210 + + DENSITY AT NUCLEUS + JATOM VALENCE SEMI-CORE CORE TOTAL +:RTO001: 1 214.456624 0.000000 356995.554320 357210.010944 + + CHARGES OF NEW CHARGE DENSITY +:NTO : INTERSTITIAL CHARGE = 2.998466 +:NPC : INTERSTITIAL CHARGE = 5.806889 +:NTO001: CHARGE SPHERE 1 = 50.000666 + +:NEC01: NUCLEAR AND ELECTRONIC CHARGE 53.00000 52.99913 + + CHARGES OF OLD CHARGE DENSITY +:OTO : INTERSTITIAL CHARGE = 2.999334 +:OPC : INTERSTITIAL CHARGE = 5.808569 +:OTO001: CHARGE SPHERE 1 = 50.000666 + +:NEC02: NUCLEAR AND ELECTRONIC CHARGE 53.00000 53.00000 + + CONVERGENCE TEST +:DTO001: DIFFERENCE IN SPHERE 1 = 0.0000007 + +:DIS : CHARGE DISTANCE ( 0.0000007 for atom 1 spin 1) 0.0000007 + +****************************************************** +* MULTISECANT MIXING VER9 RELEASE 10.8.3 * +* Standard Mode with step bound * +* Multisecant MSR1 Algorithm * +* Regularization 2.000E-04 * +* Minimum Greed 1.000E-03 * +* Max Number of Memory Steps 8 * +****************************************************** + + +:FULLRMS/Atom 0.0000008077 +:PLANE: PW /ATOM 3.15577 DISTAN 4.11E-07 % 1.30E-05 +:CHARG: CLM/ATOM 798.86594 DISTAN 6.95E-07 % 8.70E-08 + +Step History + Dmix Dmixt Red Pred Step Lambda MagAbs Beta + 1 2.0527E-01 3.5000E-02 9.50E-01 1.00E+00 3.00E+00 1.00E+00 2.07E-05 1.00E+00 + 2 2.0527E-01 5.0000E-02 9.50E-01 1.00E+00 3.00E+00 1.00E+00 2.07E-05 1.00E+00 + 3 2.0527E-01 2.0527E-01 2.59E-02 4.74E-02 3.00E+00 1.00E+00 1.69E-03 1.00E+00 + 4 3.4212E-01 3.4212E-01 3.53E-01 9.98E-01 2.53E+01 1.00E+00 3.68E-04 1.00E+00 + 5 5.7020E-01 5.7020E-01 -1.00E+00 6.29E-01 3.37E+01 1.04E+00 1.73E-04 1.00E+00 +: Number of Memory Steps 4 Skipping 0 + +:PREDicted Charge, CTotal, PW Trust 3.01E-06 3.01E-06 9.91E-07 +:PREDicted DMix, Beta, BLim 2.69E+00 1.00E+00 2.42E+00 + +Eigenvalues, unscaled except for SY+YY with Slambda= 1.12741 Ylambda= 1.00000 + # SY Real SY Imag SS YY SY+YY Real SY+YY Imag + 1 9.62299E-01 0.00000E+00 9.54466E-01 1.21977E+00 2.12969E+00 0.00000E+00 + 2 6.19125E-01 0.00000E+00 3.73328E-01 9.25302E-01 1.79797E+00 0.00000E+00 + 3 5.31597E-09 0.00000E+00 1.64911E-02 4.09911E-02 7.23443E-02 0.00000E+00 + 4 2.75120E-02 0.00000E+00 1.12486E-09 2.58069E-08 3.18266E-08 0.00000E+00 + +: Singular value 2.130E+00 Weight 1.000E+00 Projection -1.024E-07 +: Singular value 1.798E+00 Weight 1.000E+00 Projection -1.246E-07 +: Singular value 7.233E-02 Weight 1.000E+00 Projection 3.653E-06 +: Singular value 3.183E-08 Weight 5.582E-09 Projection 1.085E-12 +:RANK : ACTIVE 3.00/4 = 75.00 % ; YY RANK 3.00/4 = 75.00 % +:TRUST: Step 1.00E+02 Charge 3.51E-03 (e) CTO 2.12E-02 (e) PW 3.75E-02 (e) +:DIRM : MEMORY 4/8 RED 0.16 PRED 0.63 NEXT 0.43 +:DIRP : |MSR1|= 3.358E-07 |PRATT|= 4.114E-07 ANGLE= 10.9 DEGREES +:DIRQ : |MSR1|= 5.444E-07 |PRATT|= 6.950E-07 ANGLE= 11.9 DEGREES +:DIRT : |MSR1|= 6.397E-07 |PRATT|= 8.077E-07 ANGLE= 11.7 DEGREES +:MIX : MSR1 REGULARIZATION: 4.26E-04 GREED: 0.95034 Newton 1.00 0.7920 + + CHARGES OF MIXED CHARGE DENSITY +:CTO : INTERSTITIAL CHARGE = 2.999334 +:CPC : INTERSTITIAL CHARGE = 5.808569 +:CTO001: CHARGE SPHERE 1 = 50.000666 + +:NEC03: NUCLEAR AND ELECTRONIC CHARGE 53.00000 53.00000 + +PW CHANGE H K L Current Change Residue +:PTO001: 0 0 0 3.77854535E-02 2.051E-10 4.220E-10 +:PTO002: 0 -1 -1 1.47837598E-01 1.223E-08 1.803E-08 +:PTO003: 0 0 -2 2.31596808E-02 -2.155E-09 -6.179E-10 +:PTO004: 1 -1 -2 2.34573575E-02 9.884E-09 1.271E-08 +:PTO005: 0 -2 -2 -1.76227916E-03 8.734E-10 1.306E-09 +:PTO006: 0 -1 -3 -1.43686997E-02 -7.527E-09 -7.850E-09 +:PTO007: 2 -2 -2 -5.20129114E-03 -4.530E-09 -4.707E-09 +:PTO008: 1 -2 -3 -2.78088098E-02 -2.247E-08 -2.373E-08 +:PTO009: 0 0 -4 -2.89985849E-03 -1.071E-09 -1.232E-09 +:PTO010: 1 -1 -4 -8.91727594E-03 -5.108E-09 -5.620E-09 +:PTO011: 0 -3 -3 -4.38371227E-03 -4.148E-09 -4.385E-09 +:PTO012: 0 -2 -4 -6.56184525E-03 -4.698E-09 -5.091E-09 + +:ENE : ********** TOTAL ENERGY IN Ry = -14238.10360884 + + + ************************************************************ + TOTAL STRESS TENSOR, EQ. (6.187) + ************************************************************ + + + In Ry/Bohr^3 + +:STRESS_RY001: 40.8509278978 0.0000000000 0.0000000000 +:STRESS_RY002: 0.0000000000 40.8509278978 0.0000000000 +:STRESS_RY003: 0.0000000000 0.0000000000 40.8509278978 + + In GPa, 10 Kbar = 1 Gpa + +:STRESS_GPa001: 600938.2450286547 0.0000000000 0.0000000000 +:STRESS_GPa002: 0.0000000000 600938.2450286547 0.0000000000 +:STRESS_GPa003: 0.0000000000 0.0000000000 600938.2450286547 diff --git a/tests/parsers/fixtures/scf123/failed_warning_converg/_scheduler-stderr.txt b/tests/parsers/fixtures/scf123/failed_warning_converg/_scheduler-stderr.txt new file mode 100644 index 0000000..621d08b --- /dev/null +++ b/tests/parsers/fixtures/scf123/failed_warning_converg/_scheduler-stderr.txt @@ -0,0 +1,341 @@ +NN ENDS +NN ENDS +LSTART ENDS +LSTART ENDS +KGEN ENDS +KGEN ENDS +NN ENDS +LSTART ENDS +KGEN ENDS +KGEN ENDS + LAPW0 END +[1] Done mpirun -np 8 -machinefile .machine0 /area51/WIEN2k_21/lapw0_mpi lapw0.def >> .time00 + LAPW1 END +[1] Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr " ) + LAPW1 END + LAPW1 END + LAPW1 END +[4] Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr " ) +[3] - Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr " ) +[2] + Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr " ) +LAPW2 - FERMI; weights written + LAPW2 END + LAPW2 END + LAPW2 END + LAPW2 END +[4] Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_${loop}.def $loop;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout2_$loop; if ( -f .stdout2_$loop ) bashtime2csh.pl_lapw .stdout2_$loop > .temp2_$loop; grep \% .temp2_$loop >> .time2_$loop; grep -v \% .temp2_$loop | perl -e "print stderr " ) +[3] - Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_${loop}.def $loop;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout2_$loop; if ( -f .stdout2_$loop ) bashtime2csh.pl_lapw .stdout2_$loop > .temp2_$loop; grep \% .temp2_$loop >> .time2_$loop; grep -v \% .temp2_$loop | perl -e "print stderr " ) +[2] + Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_${loop}.def $loop;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout2_$loop; if ( -f .stdout2_$loop ) bashtime2csh.pl_lapw .stdout2_$loop > .temp2_$loop; grep \% .temp2_$loop >> .time2_$loop; grep -v \% .temp2_$loop | perl -e "print stderr " ) +[1] + Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_${loop}.def $loop;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout2_$loop; if ( -f .stdout2_$loop ) bashtime2csh.pl_lapw .stdout2_$loop > .temp2_$loop; grep \% .temp2_$loop >> .time2_$loop; grep -v \% .temp2_$loop | perl -e "print stderr " ) + SUMPARA END + CORE END + MIXER END + LAPW0 END +[1] Done mpirun -np 8 -machinefile .machine0 /area51/WIEN2k_21/lapw0_mpi lapw0.def >> .time00 + LAPW1 END + LAPW1 END + LAPW1 END +[2] Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr " ) +[1] - Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr " ) +[3] - Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr " ) + LAPW1 END +[4] Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr " ) +LAPW2 - FERMI; weights written + LAPW2 END + LAPW2 END + LAPW2 END + LAPW2 END +[4] Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_${loop}.def $loop;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout2_$loop; if ( -f .stdout2_$loop ) bashtime2csh.pl_lapw .stdout2_$loop > .temp2_$loop; grep \% .temp2_$loop >> .time2_$loop; grep -v \% .temp2_$loop | perl -e "print stderr " ) +[3] - Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_${loop}.def $loop;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout2_$loop; if ( -f .stdout2_$loop ) bashtime2csh.pl_lapw .stdout2_$loop > .temp2_$loop; grep \% .temp2_$loop >> .time2_$loop; grep -v \% .temp2_$loop | perl -e "print stderr " ) +[2] + Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_${loop}.def $loop;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout2_$loop; if ( -f .stdout2_$loop ) bashtime2csh.pl_lapw .stdout2_$loop > .temp2_$loop; grep \% .temp2_$loop >> .time2_$loop; grep -v \% .temp2_$loop | perl -e "print stderr " ) +[1] + Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_${loop}.def $loop;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout2_$loop; if ( -f .stdout2_$loop ) bashtime2csh.pl_lapw .stdout2_$loop > .temp2_$loop; grep \% .temp2_$loop >> .time2_$loop; grep -v \% .temp2_$loop | perl -e "print stderr " ) + SUMPARA END + CORE END + MIXER END + LAPW0 END +[1] Done mpirun -np 8 -machinefile .machine0 /area51/WIEN2k_21/lapw0_mpi lapw0.def >> .time00 + LAPW1 END +[1] Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr " ) + LAPW1 END + LAPW1 END + LAPW1 END +[4] - Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr " ) +[3] + Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr " ) +[2] + Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr " ) +LAPW2 - FERMI; weights written + LAPW2 END + LAPW2 END + LAPW2 END + LAPW2 END +[4] Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_${loop}.def $loop;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout2_$loop; if ( -f .stdout2_$loop ) bashtime2csh.pl_lapw .stdout2_$loop > .temp2_$loop; grep \% .temp2_$loop >> .time2_$loop; grep -v \% .temp2_$loop | perl -e "print stderr " ) +[3] - Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_${loop}.def $loop;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout2_$loop; if ( -f .stdout2_$loop ) bashtime2csh.pl_lapw .stdout2_$loop > .temp2_$loop; grep \% .temp2_$loop >> .time2_$loop; grep -v \% .temp2_$loop | perl -e "print stderr " ) +[2] + Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_${loop}.def $loop;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout2_$loop; if ( -f .stdout2_$loop ) bashtime2csh.pl_lapw .stdout2_$loop > .temp2_$loop; grep \% .temp2_$loop >> .time2_$loop; grep -v \% .temp2_$loop | perl -e "print stderr " ) +[1] + Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_${loop}.def $loop;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout2_$loop; if ( -f .stdout2_$loop ) bashtime2csh.pl_lapw .stdout2_$loop > .temp2_$loop; grep \% .temp2_$loop >> .time2_$loop; grep -v \% .temp2_$loop | perl -e "print stderr " ) + SUMPARA END + CORE END + MIXER END + LAPW0 END +[1] Done mpirun -np 8 -machinefile .machine0 /area51/WIEN2k_21/lapw0_mpi lapw0.def >> .time00 + LAPW1 END +[1] Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr " ) + LAPW1 END + LAPW1 END + LAPW1 END +[4] Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr " ) +[3] - Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr " ) +[2] + Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr " ) +LAPW2 - FERMI; weights written + LAPW2 END + LAPW2 END + LAPW2 END + LAPW2 END +[4] Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_${loop}.def $loop;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout2_$loop; if ( -f .stdout2_$loop ) bashtime2csh.pl_lapw .stdout2_$loop > .temp2_$loop; grep \% .temp2_$loop >> .time2_$loop; grep -v \% .temp2_$loop | perl -e "print stderr " ) +[3] - Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_${loop}.def $loop;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout2_$loop; if ( -f .stdout2_$loop ) bashtime2csh.pl_lapw .stdout2_$loop > .temp2_$loop; grep \% .temp2_$loop >> .time2_$loop; grep -v \% .temp2_$loop | perl -e "print stderr " ) +[2] + Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_${loop}.def $loop;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout2_$loop; if ( -f .stdout2_$loop ) bashtime2csh.pl_lapw .stdout2_$loop > .temp2_$loop; grep \% .temp2_$loop >> .time2_$loop; grep -v \% .temp2_$loop | perl -e "print stderr " ) +[1] + Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_${loop}.def $loop;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout2_$loop; if ( -f .stdout2_$loop ) bashtime2csh.pl_lapw .stdout2_$loop > .temp2_$loop; grep \% .temp2_$loop >> .time2_$loop; grep -v \% .temp2_$loop | perl -e "print stderr " ) + SUMPARA END + CORE END + MIXER END + LAPW0 END +[1] Done mpirun -np 8 -machinefile .machine0 /area51/WIEN2k_21/lapw0_mpi lapw0.def >> .time00 + LAPW1 END +[1] Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr " ) + LAPW1 END + LAPW1 END +[3] Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr " ) +[2] Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr " ) + LAPW1 END +[4] + Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr " ) +LAPW2 - FERMI; weights written + LAPW2 END + LAPW2 END + LAPW2 END + LAPW2 END +[4] Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_${loop}.def $loop;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout2_$loop; if ( -f .stdout2_$loop ) bashtime2csh.pl_lapw .stdout2_$loop > .temp2_$loop; grep \% .temp2_$loop >> .time2_$loop; grep -v \% .temp2_$loop | perl -e "print stderr " ) +[3] - Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_${loop}.def $loop;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout2_$loop; if ( -f .stdout2_$loop ) bashtime2csh.pl_lapw .stdout2_$loop > .temp2_$loop; grep \% .temp2_$loop >> .time2_$loop; grep -v \% .temp2_$loop | perl -e "print stderr " ) +[2] + Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_${loop}.def $loop;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout2_$loop; if ( -f .stdout2_$loop ) bashtime2csh.pl_lapw .stdout2_$loop > .temp2_$loop; grep \% .temp2_$loop >> .time2_$loop; grep -v \% .temp2_$loop | perl -e "print stderr " ) +[1] + Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_${loop}.def $loop;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout2_$loop; if ( -f .stdout2_$loop ) bashtime2csh.pl_lapw .stdout2_$loop > .temp2_$loop; grep \% .temp2_$loop >> .time2_$loop; grep -v \% .temp2_$loop | perl -e "print stderr " ) + SUMPARA END + CORE END + MIXER END + LAPW0 END +[1] Done mpirun -np 8 -machinefile .machine0 /area51/WIEN2k_21/lapw0_mpi lapw0.def >> .time00 + LAPW1 END +[1] Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr " ) + LAPW1 END + LAPW1 END + LAPW1 END +[4] Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr " ) +[3] - Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr " ) +[2] + Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr " ) +LAPW2 - FERMI; weights written + LAPW2 END + LAPW2 END + LAPW2 END + LAPW2 END +[4] - Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_${loop}.def $loop;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout2_$loop; if ( -f .stdout2_$loop ) bashtime2csh.pl_lapw .stdout2_$loop > .temp2_$loop; grep \% .temp2_$loop >> .time2_$loop; grep -v \% .temp2_$loop | perl -e "print stderr " ) +[3] + Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_${loop}.def $loop;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout2_$loop; if ( -f .stdout2_$loop ) bashtime2csh.pl_lapw .stdout2_$loop > .temp2_$loop; grep \% .temp2_$loop >> .time2_$loop; grep -v \% .temp2_$loop | perl -e "print stderr " ) +[2] + Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_${loop}.def $loop;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout2_$loop; if ( -f .stdout2_$loop ) bashtime2csh.pl_lapw .stdout2_$loop > .temp2_$loop; grep \% .temp2_$loop >> .time2_$loop; grep -v \% .temp2_$loop | perl -e "print stderr " ) +[1] + Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_${loop}.def $loop;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout2_$loop; if ( -f .stdout2_$loop ) bashtime2csh.pl_lapw .stdout2_$loop > .temp2_$loop; grep \% .temp2_$loop >> .time2_$loop; grep -v \% .temp2_$loop | perl -e "print stderr " ) + SUMPARA END + CORE END + MIXER END + LAPW0 END +[1] Done mpirun -np 8 -machinefile .machine0 /area51/WIEN2k_21/lapw0_mpi lapw0.def >> .time00 + LAPW1 END + LAPW1 END + LAPW1 END + LAPW1 END +[4] - Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr " ) +[3] + Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr " ) +[2] + Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr " ) +[1] + Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr " ) +LAPW2 - FERMI; weights written + LAPW2 END + LAPW2 END + LAPW2 END + LAPW2 END +[4] Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_${loop}.def $loop;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout2_$loop; if ( -f .stdout2_$loop ) bashtime2csh.pl_lapw .stdout2_$loop > .temp2_$loop; grep \% .temp2_$loop >> .time2_$loop; grep -v \% .temp2_$loop | perl -e "print stderr " ) +[3] - Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_${loop}.def $loop;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout2_$loop; if ( -f .stdout2_$loop ) bashtime2csh.pl_lapw .stdout2_$loop > .temp2_$loop; grep \% .temp2_$loop >> .time2_$loop; grep -v \% .temp2_$loop | perl -e "print stderr " ) +[2] + Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_${loop}.def $loop;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout2_$loop; if ( -f .stdout2_$loop ) bashtime2csh.pl_lapw .stdout2_$loop > .temp2_$loop; grep \% .temp2_$loop >> .time2_$loop; grep -v \% .temp2_$loop | perl -e "print stderr " ) +[1] + Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_${loop}.def $loop;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout2_$loop; if ( -f .stdout2_$loop ) bashtime2csh.pl_lapw .stdout2_$loop > .temp2_$loop; grep \% .temp2_$loop >> .time2_$loop; grep -v \% .temp2_$loop | perl -e "print stderr " ) + SUMPARA END + CORE END + MIXER END + LAPW0 END +[1] Done mpirun -np 8 -machinefile .machine0 /area51/WIEN2k_21/lapw0_mpi lapw0.def >> .time00 + LAPW1 END +[1] Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr " ) + LAPW1 END + LAPW1 END + LAPW1 END +[4] Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr " ) +[3] - Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr " ) +[2] + Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr " ) +LAPW2 - FERMI; weights written + LAPW2 END + LAPW2 END + LAPW2 END + LAPW2 END +[4] Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_${loop}.def $loop;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout2_$loop; if ( -f .stdout2_$loop ) bashtime2csh.pl_lapw .stdout2_$loop > .temp2_$loop; grep \% .temp2_$loop >> .time2_$loop; grep -v \% .temp2_$loop | perl -e "print stderr " ) +[3] - Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_${loop}.def $loop;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout2_$loop; if ( -f .stdout2_$loop ) bashtime2csh.pl_lapw .stdout2_$loop > .temp2_$loop; grep \% .temp2_$loop >> .time2_$loop; grep -v \% .temp2_$loop | perl -e "print stderr " ) +[2] + Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_${loop}.def $loop;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout2_$loop; if ( -f .stdout2_$loop ) bashtime2csh.pl_lapw .stdout2_$loop > .temp2_$loop; grep \% .temp2_$loop >> .time2_$loop; grep -v \% .temp2_$loop | perl -e "print stderr " ) +[1] + Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_${loop}.def $loop;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout2_$loop; if ( -f .stdout2_$loop ) bashtime2csh.pl_lapw .stdout2_$loop > .temp2_$loop; grep \% .temp2_$loop >> .time2_$loop; grep -v \% .temp2_$loop | perl -e "print stderr " ) + SUMPARA END + CORE END + MIXER END + LAPW0 END +[1] Done mpirun -np 8 -machinefile .machine0 /area51/WIEN2k_21/lapw0_mpi lapw0.def >> .time00 + LAPW1 END +[1] Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr " ) + LAPW1 END +[2] Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr " ) + LAPW1 END + LAPW1 END +[4] - Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr " ) +[3] + Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr " ) +LAPW2 - FERMI; weights written + LAPW2 END + LAPW2 END + LAPW2 END + LAPW2 END +[4] Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_${loop}.def $loop;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout2_$loop; if ( -f .stdout2_$loop ) bashtime2csh.pl_lapw .stdout2_$loop > .temp2_$loop; grep \% .temp2_$loop >> .time2_$loop; grep -v \% .temp2_$loop | perl -e "print stderr " ) +[3] + Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_${loop}.def $loop;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout2_$loop; if ( -f .stdout2_$loop ) bashtime2csh.pl_lapw .stdout2_$loop > .temp2_$loop; grep \% .temp2_$loop >> .time2_$loop; grep -v \% .temp2_$loop | perl -e "print stderr " ) +[2] + Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_${loop}.def $loop;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout2_$loop; if ( -f .stdout2_$loop ) bashtime2csh.pl_lapw .stdout2_$loop > .temp2_$loop; grep \% .temp2_$loop >> .time2_$loop; grep -v \% .temp2_$loop | perl -e "print stderr " ) +[1] + Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_${loop}.def $loop;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout2_$loop; if ( -f .stdout2_$loop ) bashtime2csh.pl_lapw .stdout2_$loop > .temp2_$loop; grep \% .temp2_$loop >> .time2_$loop; grep -v \% .temp2_$loop | perl -e "print stderr " ) + SUMPARA END + CORE END + MIXER END + LAPW0 END +[1] Done mpirun -np 8 -machinefile .machine0 /area51/WIEN2k_21/lapw0_mpi lapw0.def >> .time00 + LAPW1 END +[1] Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr " ) + LAPW1 END + LAPW1 END + LAPW1 END +[4] Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr " ) +[3] - Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr " ) +[2] + Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr " ) +LAPW2 - FERMI; weights written + LAPW2 END + LAPW2 END + LAPW2 END + LAPW2 END +[4] Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_${loop}.def $loop;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout2_$loop; if ( -f .stdout2_$loop ) bashtime2csh.pl_lapw .stdout2_$loop > .temp2_$loop; grep \% .temp2_$loop >> .time2_$loop; grep -v \% .temp2_$loop | perl -e "print stderr " ) +[3] - Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_${loop}.def $loop;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout2_$loop; if ( -f .stdout2_$loop ) bashtime2csh.pl_lapw .stdout2_$loop > .temp2_$loop; grep \% .temp2_$loop >> .time2_$loop; grep -v \% .temp2_$loop | perl -e "print stderr " ) +[2] + Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_${loop}.def $loop;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout2_$loop; if ( -f .stdout2_$loop ) bashtime2csh.pl_lapw .stdout2_$loop > .temp2_$loop; grep \% .temp2_$loop >> .time2_$loop; grep -v \% .temp2_$loop | perl -e "print stderr " ) +[1] + Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_${loop}.def $loop;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout2_$loop; if ( -f .stdout2_$loop ) bashtime2csh.pl_lapw .stdout2_$loop > .temp2_$loop; grep \% .temp2_$loop >> .time2_$loop; grep -v \% .temp2_$loop | perl -e "print stderr " ) + SUMPARA END + CORE END + MIXER END +KGEN ENDS + LAPW0 END +[1] Done mpirun -np 8 -machinefile .machine0 /area51/WIEN2k_21/lapw0_mpi lapw0.def >> .time00 + LAPW1 END +[1] Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr " ) + LAPW1 END +[2] Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr " ) + LAPW1 END + LAPW1 END +[4] - Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr " ) +[3] + Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr " ) +LAPW2 - FERMI; weights written + LAPW2 END + LAPW2 END + LAPW2 END + LAPW2 END +[4] - Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_${loop}.def $loop;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout2_$loop; if ( -f .stdout2_$loop ) bashtime2csh.pl_lapw .stdout2_$loop > .temp2_$loop; grep \% .temp2_$loop >> .time2_$loop; grep -v \% .temp2_$loop | perl -e "print stderr " ) +[3] - Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_${loop}.def $loop;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout2_$loop; if ( -f .stdout2_$loop ) bashtime2csh.pl_lapw .stdout2_$loop > .temp2_$loop; grep \% .temp2_$loop >> .time2_$loop; grep -v \% .temp2_$loop | perl -e "print stderr " ) +[2] + Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_${loop}.def $loop;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout2_$loop; if ( -f .stdout2_$loop ) bashtime2csh.pl_lapw .stdout2_$loop > .temp2_$loop; grep \% .temp2_$loop >> .time2_$loop; grep -v \% .temp2_$loop | perl -e "print stderr " ) +[1] + Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_${loop}.def $loop;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout2_$loop; if ( -f .stdout2_$loop ) bashtime2csh.pl_lapw .stdout2_$loop > .temp2_$loop; grep \% .temp2_$loop >> .time2_$loop; grep -v \% .temp2_$loop | perl -e "print stderr " ) + SUMPARA END + CORE END + MIXER END + LAPW0 END +[1] Done mpirun -np 8 -machinefile .machine0 /area51/WIEN2k_21/lapw0_mpi lapw0.def >> .time00 + LAPW1 END +[1] Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr " ) + LAPW1 END + LAPW1 END + LAPW1 END +[4] - Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr " ) +[3] + Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr " ) +[2] + Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr " ) +LAPW2 - FERMI; weights written + LAPW2 END + LAPW2 END + LAPW2 END + LAPW2 END +[4] - Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_${loop}.def $loop;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout2_$loop; if ( -f .stdout2_$loop ) bashtime2csh.pl_lapw .stdout2_$loop > .temp2_$loop; grep \% .temp2_$loop >> .time2_$loop; grep -v \% .temp2_$loop | perl -e "print stderr " ) +[3] - Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_${loop}.def $loop;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout2_$loop; if ( -f .stdout2_$loop ) bashtime2csh.pl_lapw .stdout2_$loop > .temp2_$loop; grep \% .temp2_$loop >> .time2_$loop; grep -v \% .temp2_$loop | perl -e "print stderr " ) +[2] + Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_${loop}.def $loop;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout2_$loop; if ( -f .stdout2_$loop ) bashtime2csh.pl_lapw .stdout2_$loop > .temp2_$loop; grep \% .temp2_$loop >> .time2_$loop; grep -v \% .temp2_$loop | perl -e "print stderr " ) +[1] + Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_${loop}.def $loop;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout2_$loop; if ( -f .stdout2_$loop ) bashtime2csh.pl_lapw .stdout2_$loop > .temp2_$loop; grep \% .temp2_$loop >> .time2_$loop; grep -v \% .temp2_$loop | perl -e "print stderr " ) + SUMPARA END + CORE END + MIXER END + LAPW0 END +[1] Done mpirun -np 8 -machinefile .machine0 /area51/WIEN2k_21/lapw0_mpi lapw0.def >> .time00 + LAPW1 END +[1] Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr " ) + LAPW1 END +[2] Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr " ) + LAPW1 END + LAPW1 END +[4] + Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr " ) +[3] + Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr " ) +LAPW2 - FERMI; weights written + LAPW2 END + LAPW2 END + LAPW2 END + LAPW2 END +[4] Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_${loop}.def $loop;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout2_$loop; if ( -f .stdout2_$loop ) bashtime2csh.pl_lapw .stdout2_$loop > .temp2_$loop; grep \% .temp2_$loop >> .time2_$loop; grep -v \% .temp2_$loop | perl -e "print stderr " ) +[3] - Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_${loop}.def $loop;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout2_$loop; if ( -f .stdout2_$loop ) bashtime2csh.pl_lapw .stdout2_$loop > .temp2_$loop; grep \% .temp2_$loop >> .time2_$loop; grep -v \% .temp2_$loop | perl -e "print stderr " ) +[2] + Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_${loop}.def $loop;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout2_$loop; if ( -f .stdout2_$loop ) bashtime2csh.pl_lapw .stdout2_$loop > .temp2_$loop; grep \% .temp2_$loop >> .time2_$loop; grep -v \% .temp2_$loop | perl -e "print stderr " ) +[1] + Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_${loop}.def $loop;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout2_$loop; if ( -f .stdout2_$loop ) bashtime2csh.pl_lapw .stdout2_$loop > .temp2_$loop; grep \% .temp2_$loop >> .time2_$loop; grep -v \% .temp2_$loop | perl -e "print stderr " ) + SUMPARA END + CORE END + MIXER END + LAPW0 END +[1] Done mpirun -np 8 -machinefile .machine0 /area51/WIEN2k_21/lapw0_mpi lapw0.def >> .time00 + LAPW1 END + LAPW1 END + LAPW1 END + LAPW1 END +[4] - Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr " ) +[3] + Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr " ) +[2] + Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr " ) +[1] + Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr " ) +LAPW2 - FERMI; weights written + LAPW2 END + LAPW2 END + LAPW2 END + LAPW2 END +[4] Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_${loop}.def $loop;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout2_$loop; if ( -f .stdout2_$loop ) bashtime2csh.pl_lapw .stdout2_$loop > .temp2_$loop; grep \% .temp2_$loop >> .time2_$loop; grep -v \% .temp2_$loop | perl -e "print stderr " ) +[3] - Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_${loop}.def $loop;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout2_$loop; if ( -f .stdout2_$loop ) bashtime2csh.pl_lapw .stdout2_$loop > .temp2_$loop; grep \% .temp2_$loop >> .time2_$loop; grep -v \% .temp2_$loop | perl -e "print stderr " ) +[2] + Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_${loop}.def $loop;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout2_$loop; if ( -f .stdout2_$loop ) bashtime2csh.pl_lapw .stdout2_$loop > .temp2_$loop; grep \% .temp2_$loop >> .time2_$loop; grep -v \% .temp2_$loop | perl -e "print stderr " ) +[1] + Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_${loop}.def $loop;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout2_$loop; if ( -f .stdout2_$loop ) bashtime2csh.pl_lapw .stdout2_$loop > .temp2_$loop; grep \% .temp2_$loop >> .time2_$loop; grep -v \% .temp2_$loop | perl -e "print stderr " ) + SUMPARA END + CORE END + MIXER END + LAPW0 END +[1] Done mpirun -np 8 -machinefile .machine0 /area51/WIEN2k_21/lapw0_mpi lapw0.def >> .time00 + LAPW1 END + LAPW1 END +[2] Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr " ) +[1] Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr " ) + LAPW1 END + LAPW1 END +[4] + Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr " ) +[3] + Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr " ) +LAPW2 - FERMI; weights written + LAPW2 END + LAPW2 END + LAPW2 END + LAPW2 END +[4] Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_${loop}.def $loop;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout2_$loop; if ( -f .stdout2_$loop ) bashtime2csh.pl_lapw .stdout2_$loop > .temp2_$loop; grep \% .temp2_$loop >> .time2_$loop; grep -v \% .temp2_$loop | perl -e "print stderr " ) +[3] - Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_${loop}.def $loop;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout2_$loop; if ( -f .stdout2_$loop ) bashtime2csh.pl_lapw .stdout2_$loop > .temp2_$loop; grep \% .temp2_$loop >> .time2_$loop; grep -v \% .temp2_$loop | perl -e "print stderr " ) +[2] + Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_${loop}.def $loop;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout2_$loop; if ( -f .stdout2_$loop ) bashtime2csh.pl_lapw .stdout2_$loop > .temp2_$loop; grep \% .temp2_$loop >> .time2_$loop; grep -v \% .temp2_$loop | perl -e "print stderr " ) +[1] + Done ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_${loop}.def $loop;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout2_$loop; if ( -f .stdout2_$loop ) bashtime2csh.pl_lapw .stdout2_$loop > .temp2_$loop; grep \% .temp2_$loop >> .time2_$loop; grep -v \% .temp2_$loop | perl -e "print stderr " ) + SUMPARA END + CORE END + MIXER END diff --git a/tests/parsers/fixtures/scf123/failed_warning_converg/_scheduler-stdout.txt b/tests/parsers/fixtures/scf123/failed_warning_converg/_scheduler-stdout.txt new file mode 100644 index 0000000..e69de29 diff --git a/tests/parsers/fixtures/scf123/failed_warning_converg/case.dayfile b/tests/parsers/fixtures/scf123/failed_warning_converg/case.dayfile new file mode 100644 index 0000000..ae1a8ab --- /dev/null +++ b/tests/parsers/fixtures/scf123/failed_warning_converg/case.dayfile @@ -0,0 +1,159 @@ + +Calculating case in /psi11/scratch/aiida/scratch-aiida-289567/case +on psi11 with PID 21469 +using WIEN2k_21.1 (Release 12/4/2021) in /area51/WIEN2k_21 + + + start (Tue Apr 19 16:16:44 CEST 2022) with lapw0 (100/99 to go) + + cycle 1 (Tue Apr 19 16:16:44 CEST 2022) (100/99 to go) + +> lapw0 -p (16:16:44) starting parallel lapw0 at Tue Apr 19 16:16:45 CEST 2022 +-------- .machine0 : 8 processors +51.931u 5.227s 0:20.73 275.6% 0+0k 0+2144io 0pf+0w +> lapw1 -p (16:17:05) starting parallel lapw1 at Tue Apr 19 16:17:06 CEST 2022 +-> starting parallel LAPW1 jobs at Tue Apr 19 16:17:06 CEST 2022 +running LAPW1 in parallel mode (using .machines) +4 number_of_parallel_jobs + localhost(114) 18.495u 1.445s 10.07 197.86% 0+0k 0+0io 0pf+0w + localhost(114) 18.404u 1.456s 10.05 197.61% 0+0k 0+0io 0pf+0w + localhost(114) 18.436u 1.345s 10.00 197.67% 0+0k 0+0io 0pf+0w + localhost(113) 18.474u 1.517s 10.15 196.88% 0+0k 0+0io 0pf+0w + Summary of lapw1para: + localhost k=455 user=73.809 wallclock=3206.22 +0.462u 1.294s 0:16.21 10.7% 0+0k 0+984io 0pf+0w +> lapw2 -p (16:17:22) running LAPW2 in parallel mode + localhost 2.969u 0.197s 2.38 132.52% 0+0k 0+0io 0pf+0w + localhost 2.913u 0.176s 2.33 132.58% 0+0k 0+0io 0pf+0w + localhost 2.958u 0.193s 2.41 130.69% 0+0k 0+0io 0pf+0w + localhost 2.923u 0.156s 2.32 132.72% 0+0k 0+0io 0pf+0w + Summary of lapw2para: + localhost user=11.763 wallclock=1094.91 +1.930u 0.785s 0:09.28 29.2% 0+0k 0+6368io 0pf+0w +> lcore (16:17:31) 0.028u 0.020s 0:00.10 40.0% 0+0k 0+216io 0pf+0w +> mixer (16:17:32) 0.175u 0.031s 0:00.19 105.2% 0+0k 0+2248io 0pf+0w +:ENERGY convergence: 0 0.000001 0 +:CHARGE convergence: 0 0.000001 0 +ec cc and fc_conv 0 0 1 + + cycle 2 (Tue Apr 19 16:17:32 CEST 2022) (99/98 to go) + +> lapw0 -p (16:17:32) starting parallel lapw0 at Tue Apr 19 16:17:32 CEST 2022 +-------- .machine0 : 8 processors +52.224u 5.225s 0:19.89 288.7% 0+0k 0+2152io 0pf+0w +> lapw1 -p (16:17:52) starting parallel lapw1 at Tue Apr 19 16:17:52 CEST 2022 +-> starting parallel LAPW1 jobs at Tue Apr 19 16:17:52 CEST 2022 +running LAPW1 in parallel mode (using .machines) +4 number_of_parallel_jobs + localhost(114) 18.543u 1.349s 10.04 197.99% 0+0k 0+0io 0pf+0w + localhost(114) 18.807u 1.544s 10.29 197.64% 0+0k 0+0io 0pf+0w + localhost(114) 18.700u 1.500s 10.22 197.56% 0+0k 0+0io 0pf+0w + localhost(113) 18.850u 1.473s 10.26 197.93% 0+0k 0+0io 0pf+0w + Summary of lapw1para: + localhost k=455 user=74.9 wallclock=3239.72 +0.545u 1.153s 0:16.14 10.4% 0+0k 0+1008io 0pf+0w +> lapw2 -p (16:18:08) running LAPW2 in parallel mode + localhost 2.849u 0.212s 2.35 130.26% 0+0k 0+0io 0pf+0w + localhost 2.925u 0.197s 2.36 132.29% 0+0k 0+0io 0pf+0w + localhost 2.928u 0.200s 2.37 131.71% 0+0k 0+0io 0pf+0w + localhost 2.805u 0.248s 2.29 132.91% 0+0k 0+0io 0pf+0w + Summary of lapw2para: + localhost user=11.507 wallclock=1089.37 +1.986u 0.880s 0:09.59 29.8% 0+0k 0+6360io 0pf+0w +> lcore (16:18:18) 0.021u 0.028s 0:00.10 40.0% 0+0k 0+216io 0pf+0w +> mixer (16:18:19) 0.170u 0.027s 0:00.18 105.5% 0+0k 0+2240io 0pf+0w +:ENERGY convergence: 0 0.000001 0 +:CHARGE convergence: 0 0.000001 0 +ec cc and fc_conv 0 0 1 + + cycle 3 (Tue Apr 19 16:18:19 CEST 2022) (98/97 to go) + +> lapw0 -p (16:18:19) starting parallel lapw0 at Tue Apr 19 16:18:19 CEST 2022 +-------- .machine0 : 8 processors +51.978u 5.175s 0:20.75 275.3% 0+0k 0+2144io 0pf+0w +> lapw1 -p (16:18:40) starting parallel lapw1 at Tue Apr 19 16:18:40 CEST 2022 +-> starting parallel LAPW1 jobs at Tue Apr 19 16:18:40 CEST 2022 +running LAPW1 in parallel mode (using .machines) +4 number_of_parallel_jobs + localhost(114) 18.430u 1.552s 10.09 197.86% 0+0k 0+0io 0pf+0w + localhost(114) 18.507u 1.436s 10.08 197.85% 0+0k 0+0io 0pf+0w + localhost(114) 18.838u 1.679s 10.46 196.03% 0+0k 0+0io 0pf+0w + localhost(113) 18.618u 1.513s 10.19 197.44% 0+0k 0+0io 0pf+0w + Summary of lapw1para: + localhost k=455 user=74.393 wallclock=3238.38 +0.552u 1.197s 0:16.20 10.7% 0+0k 0+1192io 0pf+0w +> lapw2 -p (16:18:56) running LAPW2 in parallel mode + localhost 2.885u 0.189s 2.34 131.14% 0+0k 0+0io 0pf+0w + localhost 2.921u 0.197s 2.36 131.73% 0+0k 0+0io 0pf+0w + localhost 3.171u 0.212s 2.50 135.05% 0+0k 0+0io 0pf+0w + localhost 3.109u 0.189s 2.48 132.88% 0+0k 0+0io 0pf+0w + Summary of lapw2para: + localhost user=12.086 wallclock=1111.6 +1.907u 0.874s 0:09.48 29.2% 0+0k 0+6360io 0pf+0w +> lcore (16:19:06) 0.036u 0.016s 0:00.11 36.3% 0+0k 0+216io 0pf+0w +> mixer (16:19:06) 0.167u 0.032s 0:00.18 105.5% 0+0k 0+2240io 0pf+0w +:ENERGY convergence: 1 0.000001 .0000000100000000 +:CHARGE convergence: 0 0.000001 .0000050 +ec cc and fc_conv 1 0 1 + + cycle 4 (Tue Apr 19 16:19:07 CEST 2022) (97/96 to go) + +> lapw0 -p (16:19:07) starting parallel lapw0 at Tue Apr 19 16:19:07 CEST 2022 +-------- .machine0 : 8 processors +50.844u 5.226s 0:19.85 282.4% 0+0k 0+2048io 0pf+0w +> lapw1 -p (16:19:27) starting parallel lapw1 at Tue Apr 19 16:19:27 CEST 2022 +-> starting parallel LAPW1 jobs at Tue Apr 19 16:19:27 CEST 2022 +running LAPW1 in parallel mode (using .machines) +4 number_of_parallel_jobs + localhost(114) 18.313u 1.473s 9.99 198.00% 0+0k 0+0io 0pf+0w + localhost(114) 18.358u 1.517s 10.07 197.23% 0+0k 0+0io 0pf+0w + localhost(114) 18.606u 1.524s 10.18 197.66% 0+0k 0+0io 0pf+0w + localhost(113) 18.462u 1.568s 10.18 196.60% 0+0k 0+0io 0pf+0w + Summary of lapw1para: + localhost k=455 user=73.739 wallclock=3214.69 +0.591u 1.101s 0:16.09 10.5% 0+0k 0+1072io 0pf+0w +> lapw2 -p (16:19:43) running LAPW2 in parallel mode + localhost 2.927u 0.169s 2.35 131.24% 0+0k 0+0io 0pf+0w + localhost 2.911u 0.169s 2.33 132.08% 0+0k 0+0io 0pf+0w + localhost 2.996u 0.200s 2.41 132.23% 0+0k 0+0io 0pf+0w + localhost 2.892u 0.176s 2.36 129.89% 0+0k 0+0io 0pf+0w + Summary of lapw2para: + localhost user=11.726 wallclock=1092.44 +1.913u 0.876s 0:09.29 29.9% 0+0k 0+6392io 0pf+0w +> lcore (16:19:53) 0.046u 0.009s 0:00.11 36.3% 0+0k 0+216io 0pf+0w +> mixer (16:19:53) 0.170u 0.027s 0:00.18 105.5% 0+0k 0+2240io 0pf+0w +:ENERGY convergence: 1 0.000001 .0000000050000000 +:CHARGE convergence: 0 0.000001 .0000016 +ec cc and fc_conv 1 0 1 + + cycle 5 (Tue Apr 19 16:19:54 CEST 2022) (96/95 to go) + +> lapw0 -p (16:19:54) starting parallel lapw0 at Tue Apr 19 16:19:54 CEST 2022 +-------- .machine0 : 8 processors +51.938u 5.404s 0:20.75 276.2% 0+0k 0+2144io 0pf+0w +> lapw1 -p (16:20:15) starting parallel lapw1 at Tue Apr 19 16:20:15 CEST 2022 +-> starting parallel LAPW1 jobs at Tue Apr 19 16:20:15 CEST 2022 +running LAPW1 in parallel mode (using .machines) +4 number_of_parallel_jobs + localhost(114) 18.419u 1.669s 10.14 198.09% 0+0k 0+0io 0pf+0w + localhost(114) 18.541u 1.532s 10.14 197.96% 0+0k 0+0io 0pf+0w + localhost(114) 18.757u 1.536s 10.28 197.23% 0+0k 0+0io 0pf+0w + localhost(113) 18.474u 1.548s 10.12 197.85% 0+0k 0+0io 0pf+0w + Summary of lapw1para: + localhost k=455 user=74.191 wallclock=3231.93 +0.583u 1.162s 0:16.52 10.5% 0+0k 0+984io 0pf+0w +> lapw2 -p (16:20:31) running LAPW2 in parallel mode + localhost 2.921u 0.184s 2.36 131.40% 0+0k 0+0io 0pf+0w + localhost 2.904u 0.189s 2.33 132.58% 0+0k 0+0io 0pf+0w + localhost 3.013u 0.184s 2.41 132.60% 0+0k 0+0io 0pf+0w + localhost 2.938u 0.176s 2.40 129.27% 0+0k 0+0io 0pf+0w + Summary of lapw2para: + localhost user=11.776 wallclock=1095.85 +1.896u 0.841s 0:09.37 29.1% 0+0k 0+6368io 0pf+0w +> lcore (16:20:41) 0.033u 0.012s 0:00.09 44.4% 0+0k 0+216io 0pf+0w +> 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b/tests/parsers/fixtures/scf123/failed_warning_converg/case.scf0 @@ -0,0 +1,41 @@ + Euler-Maclaurian Coulomb + Consistent 3/8+Simpson combinations at start/end + New Mode for Coulomb Integral + Extension of core to zero + LDM version in phi + Fifth-order quadrature in outwin + Lebedev-Laikov Grid in lapw0 + + + --------- +:ITE015: 15. ITERATION + --------- + +:NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL + SUBSTANCE: ASE generated + + LATTICE = P +:POT : POTENTIAL OPTION EX_PBE EC_PBE VX_PBE VC_PBE +:LAT : LATTICE CONSTANTS= 8.56766 8.56766 8.56766 1.571 1.571 1.571 +:VOL : UNIT CELL VOLUME = 628.90691 + MODE OF CALCULATION IS = RELA + NON-SPINPOLARIZED CALCULATION +:IFFT : FFT-parameters: 480 480 480 Factor: 4.00 + + + CONVERGENCE PARAMETER FOR PSEUDOCHARGE: NCON= 9 + MAXIMAL VALUE OF RMT(JATOM)*ABSK(NKK) : RK =93.98447 + + +:VKCOUL : VK-COUL convergence: 0.131E-13 + Lebedev grid of 350 + :rho_min: 2.000000000000000E-008 1.000000000000000E-009 +:VCOUL001 ATOMNUMBER= 1 Rb1 VCOUL-ZERO = -0.27026E+00 +:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1788308E-04 +:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1788308E-04 +:DEN : DENSITY INTEGRAL = -2453.71125155 (Ry) + ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 + ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 +:VZERO:v0,v0c,v0x -0.39707 0.00000 -0.39707 v5,v5c,v5x -0.39707 0.00000 -0.39707 +:VZERY:v0,v0c,v0x -0.39707 0.00000 -0.39707 v5,v5c,v5x -0.39707 0.00000 -0.39707 +:VZERX:v0,v0c,v0x -2.77351 -1.90243 -0.87107 v5,v5c,v5x 0.63388 0.75601 -0.12213 diff --git a/tests/parsers/fixtures/scf123/failed_warning_converg/case.scf1 b/tests/parsers/fixtures/scf123/failed_warning_converg/case.scf1 new file mode 100644 index 0000000..6f230e5 --- /dev/null +++ b/tests/parsers/fixtures/scf123/failed_warning_converg/case.scf1 @@ -0,0 +1,27 @@ +:LMAX-WF: 10 Non-Spherical LMAX: 8 + + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Rb1 +:e__0001: OVERALL ENERGY PARAMETER IS -0.1075 + OVERALL BASIS SET ON ATOM IS LAPW +:E0_0001: E( 0)= -0.1075 + APW+lo +:E0_0001: E( 0)= -2.0901 E(BOTTOM)= -2.601 E(TOP)= -1.579 3 4 150 + LOCAL ORBITAL +:E1_0001: E( 1)= 0.2925 + APW+lo +:E1_0001: E( 1)= -0.8177 E(BOTTOM)= -1.576 E(TOP)= -0.060 2 3 174 + LOCAL ORBITAL + + K= 0.000000 0.000000 0.000000 1 +:RKM : MATRIX SIZE 807LOs: 8 RKM= 9.90 WEIGHT= 1.00 PGR: + EIGENVALUES ARE: +:EIG00001: -2.0440817 -0.8698606 -0.8698606 -0.8698606 -0.0505503 +:EIG00006: 0.2632632 0.2632632 0.5246549 0.5246549 0.5246549 +:EIG00011: 0.5297488 0.5297488 0.5297488 0.6310375 0.8108816 +:EIG00016: 0.8108816 0.9031508 0.9031508 0.9031508 1.1905377 +:EIG00021: 1.1905377 1.1905377 1.2601896 1.2601896 1.2601896 +:EIG00026: 1.3102682 1.3102682 1.3364631 1.3427755 1.5346904 +:EIG00031: 1.5346904 1.5346904 + ******************************************************** + +:KPT : NUMBER OF K-POINTS: 455 diff --git a/tests/parsers/fixtures/scf123/failed_warning_converg/case.scf2 b/tests/parsers/fixtures/scf123/failed_warning_converg/case.scf2 new file mode 100644 index 0000000..939d9ef --- /dev/null +++ b/tests/parsers/fixtures/scf123/failed_warning_converg/case.scf2 @@ -0,0 +1,41 @@ + + + TEMP.-SMEARING WITH 0.00450 Ry + -S / Kb = -0.17419416 + -(T*S) = -0.00078387 + Chem Pot = 0.09247177 + Bandranges (emin - emax) and occupancy: +:BAN00001: 1 -2.044082 -2.042866 2.00000000 +:BAN00002: 2 -0.880280 -0.869861 2.00000000 +:BAN00003: 3 -0.878917 -0.868958 2.00000000 +:BAN00004: 4 -0.877660 -0.868097 2.00000000 +:BAN00005: 5 -0.050550 0.225047 0.99990884 +:BAN00006: 6 0.116055 0.269113 0.00009116 +:BAN00007: 7 0.225047 0.323268 0.00000000 +:BAN00008: 8 0.248998 0.524655 0.00000000 +:BAN00009: 9 0.355973 0.524655 0.00000000 +:BAN00010: 10 0.381373 0.544592 0.00000000 + Energy to separate low and high energystates: -0.10055 + + +:NOE : NUMBER OF ELECTRONS = 9.000 + +:FER : F E R M I - ENERGY(FERMI-SM.)= 0.0924717656 +:GMA : POTENTIAL AND CHARGE CUT-OFF 40.00 Ry**.5 + +:POS001: ATOM 1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 37.000 Rb1 + + LMMAX 5 + LM= 0 0 4 0 4 4 6 0 6 4 + +:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 6.9517 (RMT= 2.3500 ) +:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G +:QTL001: 1.9115 5.0357 0.0046 0.0000 0.0000 0.0000 0.0000 0.0024 0.0022 0.0000 0.0000 0.0000 + Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low +:EPL001: 1.8786 -2.0434 5.0179 -0.8740 0.0000 10.0000 0.0000 10.0000 + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi +:EPH001: 0.0327 0.0357 0.0179 0.0507 0.0045 0.0672 0.0000 10.0000 + +:CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 9.000000 + +:SUM : SUM OF EIGENVALUES = -9.292119745 diff --git a/tests/parsers/fixtures/scf123/failed_warning_converg/case.scfc b/tests/parsers/fixtures/scf123/failed_warning_converg/case.scfc new file mode 100644 index 0000000..e7b4044 --- /dev/null +++ b/tests/parsers/fixtures/scf123/failed_warning_converg/case.scfc @@ -0,0 +1,18 @@ + + 1.ATOM Rb1 9 CORE STATES +:1S 001: 1S -1104.241919875 Ry +:2S 001: 2S -147.222826630 Ry +:2PP001: 2P* -133.498091068 Ry +:2P 001: 2P -129.030501684 Ry +:3S 001: 3S -21.591437940 Ry +:3PP001: 3P* -16.674868223 Ry +:3P 001: 3P -16.003804130 Ry +:3DD001: 3D* -7.404331535 Ry +:3D 001: 3D -7.290416287 Ry + + TOTAL CORE CORRECTION STRESS TENSOR in Ry/Bohr^3, EQ. (6.48) + ************************************************************ +:STR_CORE001: 6.3294144256 0.0000000000 0.0000000000 +:STR_CORE002: 0.0000000000 6.3294144256 0.0000000000 +:STR_CORE003: 0.0000000000 0.0000000000 6.3294144256 + ************************************************************ diff --git a/tests/parsers/fixtures/scf123/failed_warning_converg/case.scfm b/tests/parsers/fixtures/scf123/failed_warning_converg/case.scfm new file mode 100644 index 0000000..491a17b --- /dev/null +++ b/tests/parsers/fixtures/scf123/failed_warning_converg/case.scfm @@ -0,0 +1,111 @@ +:CINT001 Core Integral Atom 1 27.99963086 + + DENSITY AT NUCLEUS + JATOM VALENCE SEMI-CORE CORE TOTAL +:RTO001: 1 132.352566 0.000000 64455.042243 64587.394809 + + CHARGES OF NEW CHARGE DENSITY +:NTO : INTERSTITIAL CHARGE = 2.048285 +:NPC : INTERSTITIAL CHARGE = 7.297987 +:NTO001: CHARGE SPHERE 1 = 34.951346 + +:NEC01: NUCLEAR AND ELECTRONIC CHARGE 37.00000 36.99963 + + CHARGES OF OLD CHARGE DENSITY +:OTO : INTERSTITIAL CHARGE = 2.048654 +:OPC : INTERSTITIAL CHARGE = 7.299304 +:OTO001: CHARGE SPHERE 1 = 34.951346 + +:NEC02: NUCLEAR AND ELECTRONIC CHARGE 37.00000 37.00000 + + CONVERGENCE TEST +:DTO001: DIFFERENCE IN SPHERE 1 = 0.0000007 + +:DIS : CHARGE DISTANCE ( 0.0000007 for atom 1 spin 1) 0.0000007 + +****************************************************** +* MULTISECANT MIXING VER9 RELEASE 10.8.3 * +* Standard Mode with step bound * +* Multisecant MSR1 Algorithm * +* Regularization 2.000E-04 * +* Minimum Greed 1.000E-03 * +* Max Number of Memory Steps 8 * +****************************************************** + + +:FULLRMS/Atom 0.0000013143 +:PLANE: PW /ATOM 4.51771 DISTAN 1.13E-06 % 2.50E-05 +:CHARG: CLM/ATOM 420.11881 DISTAN 6.75E-07 % 1.61E-07 + +Step History + Dmix Dmixt Red Pred Step Lambda MagAbs Beta + 1 2.0402E-01 3.5000E-02 9.61E-01 1.00E+00 3.00E+00 1.00E+00 4.39E-06 1.00E+00 + 2 2.0402E-01 5.0000E-02 9.61E-01 1.00E+00 3.00E+00 1.00E+00 4.39E-06 1.00E+00 + 3 2.0402E-01 2.0402E-01 8.28E-02 1.16E-01 3.00E+00 1.00E+00 3.62E-04 1.00E+00 + 4 3.4003E-01 3.4003E-01 5.36E-01 9.09E-01 9.39E+00 1.00E+00 9.37E-05 9.73E-01 + 5 4.8382E-01 4.8382E-01 -1.00E+00 7.20E-01 8.47E+00 1.00E+00 4.53E-05 9.93E-01 +: Number of Memory Steps 4 Skipping 0 + +:PREDicted Charge, CTotal, PW Trust 3.12E-06 3.12E-06 3.20E-06 +:PREDicted DMix, Beta, BLim 1.43E+00 1.00E+00 2.51E+00 + +Eigenvalues, unscaled except for SY+YY with Slambda= 1.00000 Ylambda= 1.00000 + # SY Real SY Imag SS YY SY+YY Real SY+YY Imag + 1 1.60501E+00 0.00000E+00 2.31808E+00 1.32810E+00 2.94398E+00 0.00000E+00 + 2 4.26956E-01 0.00000E+00 3.01732E-01 5.72794E-01 9.88641E-01 0.00000E+00 + 3 1.27483E-08 0.00000E+00 9.85656E-03 4.55037E-02 6.73773E-02 0.00000E+00 + 4 2.16389E-02 0.00000E+00 2.68672E-09 6.41137E-08 7.67116E-08 0.00000E+00 + +: Singular value 2.988E+00 Weight 1.000E+00 Projection 3.586E-07 +: Singular value 9.743E-01 Weight 1.000E+00 Projection -8.719E-07 +: Singular value 6.736E-02 Weight 9.999E-01 Projection -2.035E-06 +: Singular value 7.671E-08 Weight 1.648E-08 Projection -3.756E-12 +:RANK : ACTIVE 3.00/4 = 75.00 % ; YY RANK 3.00/4 = 75.00 % +:DLIM : Beta Active 9.984E-01 +:TRUST: Step 2.06E+01 Charge 3.43E-03 (e) CTO 2.11E-02 (e) PW 3.75E-02 (e) +:DIRM : MEMORY 4/8 RED 0.25 PRED 0.72 NEXT 0.82 BETA 1.00 +:DIRP : |MSR1|= 1.036E-06 |PRATT|= 1.128E-06 ANGLE= 19.3 DEGREES +:DIRQ : |MSR1|= 7.068E-07 |PRATT|= 6.753E-07 ANGLE= 8.7 DEGREES +:DIRT : |MSR1|= 1.254E-06 |PRATT|= 1.314E-06 ANGLE= 17.2 DEGREES +:MIX : MSE1 REGULARIZATION: 5.98E-04 GREED: 0.80637 Newton 1.00 0.9544 + + CHARGES OF MIXED CHARGE DENSITY +:CTO : INTERSTITIAL CHARGE = 2.048654 +:CPC : INTERSTITIAL CHARGE = 7.299303 +:CTO001: CHARGE SPHERE 1 = 34.951346 + +:NEC03: NUCLEAR AND ELECTRONIC CHARGE 37.00000 37.00000 + +PW CHANGE H K L Current Change Residue +:PTO001: 0 0 0 1.48638164E-02 -1.145E-09 -1.732E-09 +:PTO002: -1 0 0 6.05050286E-02 -1.585E-08 -2.010E-08 +:PTO003: -1 -1 0 9.29077333E-02 -2.070E-09 -9.502E-09 +:PTO004: -1 -1 -1 4.80098645E-02 2.197E-09 -1.899E-09 +:PTO005: -2 0 0 2.79548515E-02 9.739E-10 -1.463E-09 +:PTO006: -2 -1 0 8.63689629E-02 1.055E-08 2.415E-09 +:PTO007: -2 -1 -1 6.64939774E-02 1.430E-08 7.894E-09 +:PTO008: -2 -2 0 1.93439021E-02 7.770E-09 5.869E-09 +:PTO009: -3 0 0 7.28010893E-03 1.832E-09 9.329E-10 +:PTO010: -2 -2 -1 2.90392857E-02 1.670E-08 1.403E-08 +:PTO011: -3 -1 0 2.15123489E-02 1.001E-08 7.524E-09 +:PTO012: -3 -1 -1 1.55377638E-02 1.153E-08 9.929E-09 + +:ENE : ********** TOTAL ENERGY IN Ry = -5962.95870588 + + + ************************************************************ + TOTAL STRESS TENSOR, EQ. (6.187) + ************************************************************ + + + In Ry/Bohr^3 + +:STRESS_RY001: 6.3294144256 0.0000000000 0.0000000000 +:STRESS_RY002: 0.0000000000 6.3294144256 0.0000000000 +:STRESS_RY003: 0.0000000000 0.0000000000 6.3294144256 + + In GPa, 10 Kbar = 1 Gpa + +:STRESS_GPa001: 93108.9547462630 0.0000000000 0.0000000000 +:STRESS_GPa002: 0.0000000000 93108.9547462630 0.0000000000 +:STRESS_GPa003: 0.0000000000 0.0000000000 93108.9547462630 diff --git a/tests/parsers/fixtures/scf123/failed_warning_converg/case.struct b/tests/parsers/fixtures/scf123/failed_warning_converg/case.struct new file mode 100644 index 0000000..e073b94 --- /dev/null +++ b/tests/parsers/fixtures/scf123/failed_warning_converg/case.struct @@ -0,0 +1,205 @@ +ASE generated +P LATTICE,NONEQUIV.ATOMS: 1 221 Pm-3m +MODE OF CALC=RELA + 8.567658 8.567658 8.567658 90.000000 90.000000 90.000000 +ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000 + MULT= 1 ISPLIT= 2 +Rb1 NPT= 781 R0=0.00001000 RMT= 2.35000 Z: 37. +LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 + 0.0000000 1.0000000 0.0000000 + 0.0000000 0.0000000 1.0000000 + 48 NUMBER OF SYMMETRY OPERATIONS + 1 0 0 0.00000000 + 0 1 0 0.00000000 + 0 0 1 0.00000000 + 1 +-1 0 0 0.00000000 + 0-1 0 0.00000000 + 0 0 1 0.00000000 + 2 +-1 0 0 0.00000000 + 0 1 0 0.00000000 + 0 0-1 0.00000000 + 3 + 1 0 0 0.00000000 + 0-1 0 0.00000000 + 0 0-1 0.00000000 + 4 + 0 0 1 0.00000000 + 1 0 0 0.00000000 + 0 1 0 0.00000000 + 5 + 0 0 1 0.00000000 +-1 0 0 0.00000000 + 0-1 0 0.00000000 + 6 + 0 0-1 0.00000000 +-1 0 0 0.00000000 + 0 1 0 0.00000000 + 7 + 0 0-1 0.00000000 + 1 0 0 0.00000000 + 0-1 0 0.00000000 + 8 + 0 1 0 0.00000000 + 0 0 1 0.00000000 + 1 0 0 0.00000000 + 9 + 0-1 0 0.00000000 + 0 0 1 0.00000000 +-1 0 0 0.00000000 + 10 + 0 1 0 0.00000000 + 0 0-1 0.00000000 +-1 0 0 0.00000000 + 11 + 0-1 0 0.00000000 + 0 0-1 0.00000000 + 1 0 0 0.00000000 + 12 + 0 1 0 0.00000000 + 1 0 0 0.00000000 + 0 0-1 0.00000000 + 13 + 0-1 0 0.00000000 +-1 0 0 0.00000000 + 0 0-1 0.00000000 + 14 + 0 1 0 0.00000000 +-1 0 0 0.00000000 + 0 0 1 0.00000000 + 15 + 0-1 0 0.00000000 + 1 0 0 0.00000000 + 0 0 1 0.00000000 + 16 + 1 0 0 0.00000000 + 0 0 1 0.00000000 + 0-1 0 0.00000000 + 17 +-1 0 0 0.00000000 + 0 0 1 0.00000000 + 0 1 0 0.00000000 + 18 +-1 0 0 0.00000000 + 0 0-1 0.00000000 + 0-1 0 0.00000000 + 19 + 1 0 0 0.00000000 + 0 0-1 0.00000000 + 0 1 0 0.00000000 + 20 + 0 0 1 0.00000000 + 0 1 0 0.00000000 +-1 0 0 0.00000000 + 21 + 0 0 1 0.00000000 + 0-1 0 0.00000000 + 1 0 0 0.00000000 + 22 + 0 0-1 0.00000000 + 0 1 0 0.00000000 + 1 0 0 0.00000000 + 23 + 0 0-1 0.00000000 + 0-1 0 0.00000000 +-1 0 0 0.00000000 + 24 +-1 0 0 0.00000000 + 0-1 0 0.00000000 + 0 0-1 0.00000000 + 25 + 1 0 0 0.00000000 + 0 1 0 0.00000000 + 0 0-1 0.00000000 + 26 + 1 0 0 0.00000000 + 0-1 0 0.00000000 + 0 0 1 0.00000000 + 27 +-1 0 0 0.00000000 + 0 1 0 0.00000000 + 0 0 1 0.00000000 + 28 + 0 0-1 0.00000000 +-1 0 0 0.00000000 + 0-1 0 0.00000000 + 29 + 0 0-1 0.00000000 + 1 0 0 0.00000000 + 0 1 0 0.00000000 + 30 + 0 0 1 0.00000000 + 1 0 0 0.00000000 + 0-1 0 0.00000000 + 31 + 0 0 1 0.00000000 +-1 0 0 0.00000000 + 0 1 0 0.00000000 + 32 + 0-1 0 0.00000000 + 0 0-1 0.00000000 +-1 0 0 0.00000000 + 33 + 0 1 0 0.00000000 + 0 0-1 0.00000000 + 1 0 0 0.00000000 + 34 + 0-1 0 0.00000000 + 0 0 1 0.00000000 + 1 0 0 0.00000000 + 35 + 0 1 0 0.00000000 + 0 0 1 0.00000000 +-1 0 0 0.00000000 + 36 + 0-1 0 0.00000000 +-1 0 0 0.00000000 + 0 0 1 0.00000000 + 37 + 0 1 0 0.00000000 + 1 0 0 0.00000000 + 0 0 1 0.00000000 + 38 + 0-1 0 0.00000000 + 1 0 0 0.00000000 + 0 0-1 0.00000000 + 39 + 0 1 0 0.00000000 +-1 0 0 0.00000000 + 0 0-1 0.00000000 + 40 +-1 0 0 0.00000000 + 0 0-1 0.00000000 + 0 1 0 0.00000000 + 41 + 1 0 0 0.00000000 + 0 0-1 0.00000000 + 0-1 0 0.00000000 + 42 + 1 0 0 0.00000000 + 0 0 1 0.00000000 + 0 1 0 0.00000000 + 43 +-1 0 0 0.00000000 + 0 0 1 0.00000000 + 0-1 0 0.00000000 + 44 + 0 0-1 0.00000000 + 0-1 0 0.00000000 + 1 0 0 0.00000000 + 45 + 0 0-1 0.00000000 + 0 1 0 0.00000000 +-1 0 0 0.00000000 + 46 + 0 0 1 0.00000000 + 0-1 0 0.00000000 +-1 0 0 0.00000000 + 47 + 0 0 1 0.00000000 + 0 1 0 0.00000000 + 1 0 0 0.00000000 + 48 +Precise positions + 0.000000000000000 0.000000000000000 0.000000000000000 diff --git a/tests/parsers/fixtures/scf123/failed_warning_converg/dstart.error b/tests/parsers/fixtures/scf123/failed_warning_converg/dstart.error new file mode 100644 index 0000000..e69de29 diff --git a/tests/parsers/fixtures/scf123/failed_warning_converg/lapw0.error b/tests/parsers/fixtures/scf123/failed_warning_converg/lapw0.error new file mode 100644 index 0000000..e69de29 diff --git a/tests/parsers/fixtures/scf123/failed_warning_converg/lapw1.error b/tests/parsers/fixtures/scf123/failed_warning_converg/lapw1.error new file mode 100644 index 0000000..e69de29 diff --git a/tests/parsers/fixtures/scf123/failed_warning_converg/lapw1_1.error b/tests/parsers/fixtures/scf123/failed_warning_converg/lapw1_1.error new file mode 100644 index 0000000..e69de29 diff --git a/tests/parsers/fixtures/scf123/failed_warning_converg/lapw1_2.error b/tests/parsers/fixtures/scf123/failed_warning_converg/lapw1_2.error new file mode 100644 index 0000000..e69de29 diff --git a/tests/parsers/fixtures/scf123/failed_warning_converg/lapw1_3.error b/tests/parsers/fixtures/scf123/failed_warning_converg/lapw1_3.error new file mode 100644 index 0000000..e69de29 diff --git a/tests/parsers/fixtures/scf123/failed_warning_converg/lapw1_4.error b/tests/parsers/fixtures/scf123/failed_warning_converg/lapw1_4.error new file mode 100644 index 0000000..e69de29 diff --git a/tests/parsers/fixtures/scf123/failed_warning_converg/lapw2.error b/tests/parsers/fixtures/scf123/failed_warning_converg/lapw2.error new file mode 100644 index 0000000..e69de29 diff --git a/tests/parsers/fixtures/scf123/failed_warning_converg/lapw2_1.error b/tests/parsers/fixtures/scf123/failed_warning_converg/lapw2_1.error new file mode 100644 index 0000000..e69de29 diff --git a/tests/parsers/fixtures/scf123/failed_warning_converg/lapw2_2.error b/tests/parsers/fixtures/scf123/failed_warning_converg/lapw2_2.error new file mode 100644 index 0000000..e69de29 diff --git a/tests/parsers/fixtures/scf123/failed_warning_converg/lapw2_3.error b/tests/parsers/fixtures/scf123/failed_warning_converg/lapw2_3.error new file mode 100644 index 0000000..e69de29 diff --git a/tests/parsers/fixtures/scf123/failed_warning_converg/lapw2_4.error b/tests/parsers/fixtures/scf123/failed_warning_converg/lapw2_4.error new file mode 100644 index 0000000..e69de29 diff --git a/tests/parsers/fixtures/scf123/failed_warning_converg/lcore.error b/tests/parsers/fixtures/scf123/failed_warning_converg/lcore.error new file mode 100644 index 0000000..e69de29 diff --git a/tests/parsers/fixtures/scf123/failed_warning_converg/mixer.error b/tests/parsers/fixtures/scf123/failed_warning_converg/mixer.error new file mode 100644 index 0000000..e69de29 diff --git a/tests/parsers/fixtures/scf123/failed_warning_converg/prec3.dayfile b/tests/parsers/fixtures/scf123/failed_warning_converg/prec3.dayfile new file mode 100644 index 0000000..81b7fdb --- /dev/null +++ b/tests/parsers/fixtures/scf123/failed_warning_converg/prec3.dayfile @@ -0,0 +1,312 @@ + +Calculating case in /psi11/scratch/aiida/scratch-aiida-289567/case +on psi11 with PID 18690 +using WIEN2k_21.1 (Release 12/4/2021) in /area51/WIEN2k_21 + + + start (Tue Apr 19 16:10:09 CEST 2022) with lapw0 (100/99 to go) + + cycle 1 (Tue Apr 19 16:10:09 CEST 2022) (100/99 to go) + +> lapw0 -p (16:10:09) starting parallel lapw0 at Tue Apr 19 16:10:09 CEST 2022 +-------- .machine0 : 8 processors +49.006u 5.286s 0:20.99 258.5% 0+0k 0+552io 0pf+0w +> lapw1 -p (16:10:30) starting parallel lapw1 at Tue Apr 19 16:10:30 CEST 2022 +-> starting parallel LAPW1 jobs at Tue Apr 19 16:10:30 CEST 2022 +running LAPW1 in parallel mode (using .machines) +4 number_of_parallel_jobs + localhost(30) 5.029u 0.456s 2.79 196.59% 0+0k 0+0io 0pf+0w + localhost(30) 5.419u 0.489s 3.00 196.74% 0+0k 0+0io 0pf+0w + localhost(30) 5.087u 0.452s 2.83 195.38% 0+0k 0+0io 0pf+0w + localhost(30) 5.356u 0.493s 2.96 197.07% 0+0k 0+0io 0pf+0w + Summary of lapw1para: + localhost k=120 user=20.891 wallclock=1480.58 +0.482u 1.126s 0:08.05 19.8% 0+0k 0+904io 0pf+0w +> lapw2 -p (16:10:38) running LAPW2 in parallel mode + localhost 1.904u 0.100s 1.79 111.64% 0+0k 0+0io 0pf+0w + localhost 1.875u 0.060s 1.78 108.28% 0+0k 0+0io 0pf+0w + localhost 1.914u 0.069s 2.71 73.04% 0+0k 0+0io 0pf+0w + localhost 1.911u 0.056s 2.8 70.25% 0+0k 0+0io 0pf+0w + Summary of lapw2para: + localhost user=7.604 wallclock=908.01 +1.839u 0.892s 0:09.50 28.6% 0+0k 16+4016io 0pf+0w +> lcore (16:10:48) 0.021u 0.021s 0:00.15 26.6% 0+0k 0+216io 0pf+0w +> mixer (16:10:48) INFO: K-LIST in CLMSUM changed in MIXER + Not zero search 362 + Note: k-list has changed +0.218u 0.032s 0:00.22 109.0% 0+0k 0+2264io 0pf+0w +:ENERGY convergence: 0 0.000001 0 +:CHARGE convergence: 0 0.000001 0 +ec cc and fc_conv 0 0 1 + + cycle 2 (Tue Apr 19 16:10:49 CEST 2022) (99/98 to go) + +> lapw0 -p (16:10:49) starting parallel lapw0 at Tue Apr 19 16:10:49 CEST 2022 +-------- .machine0 : 8 processors +51.848u 5.105s 0:19.73 288.5% 0+0k 0+2144io 0pf+0w +> lapw1 -p (16:11:09) starting parallel lapw1 at Tue Apr 19 16:11:09 CEST 2022 +-> starting parallel LAPW1 jobs at Tue Apr 19 16:11:09 CEST 2022 +running LAPW1 in parallel mode (using .machines) +4 number_of_parallel_jobs + localhost(30) 5.117u 0.445s 2.88 193.06% 0+0k 0+0io 0pf+0w + localhost(30) 5.103u 0.472s 2.88 193.37% 0+0k 0+0io 0pf+0w + localhost(30) 5.475u 0.457s 3.06 193.79% 0+0k 0+0io 0pf+0w + localhost(30) 5.496u 0.460s 3.07 193.94% 0+0k 0+0io 0pf+0w + Summary of lapw1para: + localhost k=120 user=21.191 wallclock=1487.56 +0.450u 1.091s 0:07.69 20.0% 0+0k 0+880io 0pf+0w +> lapw2 -p (16:11:16) running LAPW2 in parallel mode + localhost 1.957u 0.100s 1.83 112.22% 0+0k 0+0io 0pf+0w + localhost 1.965u 0.065s 1.80 112.34% 0+0k 0+0io 0pf+0w + localhost 1.892u 0.084s 1.79 110.14% 0+0k 0+0io 0pf+0w + localhost 1.915u 0.060s 1.77 111.20% 0+0k 0+0io 0pf+0w + Summary of lapw2para: + localhost user=7.729 wallclock=877.3 +1.920u 0.816s 0:08.42 32.4% 0+0k 0+3816io 0pf+0w +> lcore (16:11:25) 0.029u 0.016s 0:00.11 27.2% 0+0k 0+216io 0pf+0w +> mixer (16:11:25) 0.234u 0.020s 0:00.24 104.1% 0+0k 0+2240io 0pf+0w +:ENERGY convergence: 0 0.000001 0 +:CHARGE convergence: 0 0.000001 0 +ec cc and fc_conv 0 0 1 + + cycle 3 (Tue Apr 19 16:11:26 CEST 2022) (98/97 to go) + +> lapw0 -p (16:11:26) starting parallel lapw0 at Tue Apr 19 16:11:26 CEST 2022 +-------- .machine0 : 8 processors +51.602u 5.324s 0:20.70 274.9% 0+0k 0+2144io 0pf+0w +> lapw1 -p (16:11:47) starting parallel lapw1 at Tue Apr 19 16:11:47 CEST 2022 +-> starting parallel LAPW1 jobs at Tue Apr 19 16:11:47 CEST 2022 +running LAPW1 in parallel mode (using .machines) +4 number_of_parallel_jobs + localhost(30) 4.929u 0.476s 2.79 193.73% 0+0k 0+0io 0pf+0w + localhost(30) 5.010u 0.444s 2.82 193.40% 0+0k 0+0io 0pf+0w + localhost(30) 4.901u 0.493s 2.78 193.47% 0+0k 0+0io 0pf+0w + localhost(30) 4.991u 0.464s 2.81 193.51% 0+0k 0+0io 0pf+0w + Summary of lapw1para: + localhost k=120 user=19.831 wallclock=1446.11 +0.450u 1.183s 0:09.08 17.9% 0+0k 0+888io 0pf+0w +> lapw2 -p (16:11:56) running LAPW2 in parallel mode + localhost 1.938u 0.101s 1.84 110.57% 0+0k 0+0io 0pf+0w + localhost 1.939u 0.077s 1.79 112.25% 0+0k 0+0io 0pf+0w + localhost 1.951u 0.101s 1.84 111.40% 0+0k 0+0io 0pf+0w + localhost 1.890u 0.088s 1.78 110.94% 0+0k 0+0io 0pf+0w + Summary of lapw2para: + localhost user=7.718 wallclock=880.16 +1.930u 0.818s 0:10.04 27.2% 0+0k 0+3752io 0pf+0w +> lcore (16:12:07) 0.023u 0.015s 0:00.09 33.3% 0+0k 0+216io 0pf+0w +> mixer (16:12:07) 0.219u 0.020s 0:00.22 104.5% 0+0k 0+2240io 0pf+0w +:ENERGY convergence: 0 0.000001 .0000753450000000 +:CHARGE convergence: 0 0.000001 .0139028 +ec cc and fc_conv 0 0 1 + + cycle 4 (Tue Apr 19 16:12:08 CEST 2022) (97/96 to go) + +> lapw0 -p (16:12:08) starting parallel lapw0 at Tue Apr 19 16:12:08 CEST 2022 +-------- .machine0 : 8 processors +52.444u 5.169s 0:19.98 288.2% 0+0k 0+2144io 0pf+0w +> lapw1 -p (16:12:28) starting parallel lapw1 at Tue Apr 19 16:12:28 CEST 2022 +-> starting parallel LAPW1 jobs at Tue Apr 19 16:12:28 CEST 2022 +running LAPW1 in parallel mode (using .machines) +4 number_of_parallel_jobs + localhost(30) 5.077u 0.504s 2.87 194.19% 0+0k 0+0io 0pf+0w + localhost(30) 5.112u 0.441s 2.85 194.30% 0+0k 0+0io 0pf+0w + localhost(30) 5.059u 0.433s 2.83 193.52% 0+0k 0+0io 0pf+0w + localhost(30) 4.981u 0.565s 2.87 193.04% 0+0k 0+0io 0pf+0w + Summary of lapw1para: + localhost k=120 user=20.229 wallclock=1460.25 +0.463u 1.116s 0:08.23 19.0% 0+0k 0+840io 0pf+0w +> lapw2 -p (16:12:36) running LAPW2 in parallel mode + localhost 1.908u 0.084s 1.82 109.15% 0+0k 0+0io 0pf+0w + localhost 1.933u 0.068s 1.79 111.48% 0+0k 0+0io 0pf+0w + localhost 1.993u 0.077s 1.81 113.92% 0+0k 0+0io 0pf+0w + localhost 1.917u 0.072s 1.78 111.43% 0+0k 0+0io 0pf+0w + Summary of lapw2para: + localhost user=7.751 wallclock=877.98 +1.891u 0.835s 0:08.84 30.7% 0+0k 0+3744io 0pf+0w +> lcore (16:12:45) 0.014u 0.022s 0:00.10 30.0% 0+0k 0+216io 0pf+0w +> mixer (16:12:46) 0.184u 0.032s 0:00.20 105.0% 0+0k 0+2240io 0pf+0w +:ENERGY convergence: 0 0.000001 .0000621900000000 +:CHARGE convergence: 0 0.000001 .0162160 +ec cc and fc_conv 0 0 1 + + cycle 5 (Tue Apr 19 16:12:46 CEST 2022) (96/95 to go) + +> lapw0 -p (16:12:46) starting parallel lapw0 at Tue Apr 19 16:12:46 CEST 2022 +-------- .machine0 : 8 processors +52.219u 5.227s 0:20.80 276.1% 0+0k 0+2080io 0pf+0w +> lapw1 -p (16:13:07) starting parallel lapw1 at Tue Apr 19 16:13:07 CEST 2022 +-> starting parallel LAPW1 jobs at Tue Apr 19 16:13:07 CEST 2022 +running LAPW1 in parallel mode (using .machines) +4 number_of_parallel_jobs + localhost(30) 4.984u 0.492s 2.83 193.36% 0+0k 0+0io 0pf+0w + localhost(30) 5.079u 0.493s 2.88 192.94% 0+0k 0+0io 0pf+0w + localhost(30) 4.967u 0.452s 2.79 193.95% 0+0k 0+0io 0pf+0w + localhost(30) 5.094u 0.444s 2.87 192.89% 0+0k 0+0io 0pf+0w + Summary of lapw1para: + localhost k=120 user=20.124 wallclock=1455.34 +0.471u 1.083s 0:09.07 17.0% 0+0k 0+824io 0pf+0w +> lapw2 -p (16:13:16) running LAPW2 in parallel mode + localhost 1.900u 0.060s 1.77 110.36% 0+0k 0+0io 0pf+0w + localhost 1.945u 0.056s 1.83 109.11% 0+0k 0+0io 0pf+0w + localhost 1.959u 0.068s 1.84 109.75% 0+0k 0+0io 0pf+0w + localhost 1.868u 0.069s 2.13 90.68% 0+0k 0+0io 0pf+0w + Summary of lapw2para: + localhost user=7.672 wallclock=874.1 +1.891u 0.855s 0:09.31 29.4% 0+0k 0+3952io 0pf+0w +> lcore (16:13:26) 0.017u 0.035s 0:00.12 33.3% 0+0k 0+216io 0pf+0w +> mixer (16:13:26) 0.174u 0.040s 0:00.19 110.5% 0+0k 0+2240io 0pf+0w +:ENERGY convergence: 0 0.000001 .0000310350000000 +:CHARGE convergence: 0 0.000001 .0032553 +ec cc and fc_conv 0 0 1 + + cycle 6 (Tue Apr 19 16:13:27 CEST 2022) (95/94 to go) + +> lapw0 -p (16:13:27) starting parallel lapw0 at Tue Apr 19 16:13:27 CEST 2022 +-------- .machine0 : 8 processors +51.856u 5.212s 0:19.87 287.1% 0+0k 0+2056io 0pf+0w +> lapw1 -p (16:13:47) starting parallel lapw1 at Tue Apr 19 16:13:47 CEST 2022 +-> starting parallel LAPW1 jobs at Tue Apr 19 16:13:47 CEST 2022 +running LAPW1 in parallel mode (using .machines) +4 number_of_parallel_jobs + localhost(30) 4.885u 0.468s 2.76 193.46% 0+0k 0+0io 0pf+0w + localhost(30) 5.076u 0.505s 2.86 194.66% 0+0k 0+0io 0pf+0w + localhost(30) 5.086u 0.409s 2.84 193.21% 0+0k 0+0io 0pf+0w + localhost(30) 5.011u 0.517s 2.85 193.56% 0+0k 0+0io 0pf+0w + Summary of lapw1para: + localhost k=120 user=20.058 wallclock=1453.49 +0.505u 1.101s 0:08.24 19.4% 0+0k 0+936io 0pf+0w +> lapw2 -p (16:13:55) running LAPW2 in parallel mode + localhost 2.034u 0.069s 1.91 109.82% 0+0k 0+0io 0pf+0w + localhost 1.996u 0.072s 1.82 113.63% 0+0k 0+0io 0pf+0w + localhost 1.960u 0.068s 1.81 111.49% 0+0k 0+0io 0pf+0w + localhost 2.103u 0.068s 1.88 115.42% 0+0k 0+0io 0pf+0w + Summary of lapw2para: + localhost user=8.093 wallclock=895.56 +1.937u 0.782s 0:09.32 29.0% 0+0k 0+3752io 0pf+0w +> lcore (16:14:05) 0.039u 0.014s 0:00.11 36.3% 0+0k 0+216io 0pf+0w +> mixer (16:14:05) 0.197u 0.016s 0:00.19 105.2% 0+0k 0+2240io 0pf+0w +:ENERGY convergence: 0 0.000001 .0000152450000000 +:CHARGE convergence: 0 0.000001 .0014530 +ec cc and fc_conv 0 0 1 + + cycle 7 (Tue Apr 19 16:14:06 CEST 2022) (94/93 to go) + +> lapw0 -p (16:14:06) starting parallel lapw0 at Tue Apr 19 16:14:06 CEST 2022 +-------- .machine0 : 8 processors +51.910u 5.237s 0:20.98 272.3% 0+0k 0+2144io 0pf+0w +> lapw1 -p (16:14:27) starting parallel lapw1 at Tue Apr 19 16:14:27 CEST 2022 +-> starting parallel LAPW1 jobs at Tue Apr 19 16:14:27 CEST 2022 +running LAPW1 in parallel mode (using .machines) +4 number_of_parallel_jobs + localhost(30) 4.940u 0.477s 2.80 193.33% 0+0k 0+0io 0pf+0w + localhost(30) 4.980u 0.504s 2.80 195.30% 0+0k 0+0io 0pf+0w + localhost(30) 5.034u 0.443s 2.82 193.60% 0+0k 0+0io 0pf+0w + localhost(30) 5.171u 0.420s 2.87 194.27% 0+0k 0+0io 0pf+0w + Summary of lapw1para: + localhost k=120 user=20.125 wallclock=1453.9 +0.495u 1.159s 0:09.01 18.2% 0+0k 0+872io 0pf+0w +> lapw2 -p (16:14:36) running LAPW2 in parallel mode + localhost 1.961u 0.057s 1.81 110.94% 0+0k 0+0io 0pf+0w + localhost 1.990u 0.051s 1.84 110.92% 0+0k 0+0io 0pf+0w + localhost 1.910u 0.089s 1.78 111.86% 0+0k 0+0io 0pf+0w + localhost 1.932u 0.052s 1.80 109.73% 0+0k 0+0io 0pf+0w + Summary of lapw2para: + localhost user=7.793 wallclock=877.25 +1.866u 0.885s 0:08.78 31.2% 0+0k 0+3720io 0pf+0w +> lcore (16:14:45) 0.024u 0.020s 0:00.09 44.4% 0+0k 0+216io 0pf+0w +> mixer (16:14:45) 0.178u 0.036s 0:00.19 105.2% 0+0k 0+2240io 0pf+0w +:ENERGY convergence: 1 0.000001 .0000005250000000 +:CHARGE convergence: 0 0.000001 .0000572 +ec cc and fc_conv 1 0 1 + + cycle 8 (Tue Apr 19 16:14:46 CEST 2022) (93/92 to go) + +> lapw0 -p (16:14:46) starting parallel lapw0 at Tue Apr 19 16:14:46 CEST 2022 +-------- .machine0 : 8 processors +52.225u 5.167s 0:19.82 289.5% 0+0k 0+2080io 0pf+0w +> lapw1 -p (16:15:06) starting parallel lapw1 at Tue Apr 19 16:15:06 CEST 2022 +-> starting parallel LAPW1 jobs at Tue Apr 19 16:15:06 CEST 2022 +running LAPW1 in parallel mode (using .machines) +4 number_of_parallel_jobs + localhost(30) 4.874u 0.533s 2.78 194.01% 0+0k 0+0io 0pf+0w + localhost(30) 5.023u 0.457s 2.81 194.53% 0+0k 0+0io 0pf+0w + localhost(30) 4.906u 0.496s 2.8 192.93% 0+0k 0+0io 0pf+0w + localhost(30) 5.038u 0.445s 2.85 192.39% 0+0k 0+0io 0pf+0w + Summary of lapw1para: + localhost k=120 user=19.841 wallclock=1448.26 +0.492u 1.096s 0:08.08 19.5% 0+0k 0+824io 0pf+0w +> lapw2 -p (16:15:14) running LAPW2 in parallel mode + localhost 1.944u 0.064s 1.81 110.51% 0+0k 0+0io 0pf+0w + localhost 1.888u 0.084s 1.77 110.85% 0+0k 0+0io 0pf+0w + localhost 1.916u 0.069s 1.78 111.27% 0+0k 0+0io 0pf+0w + localhost 1.956u 0.064s 1.82 110.81% 0+0k 0+0io 0pf+0w + Summary of lapw2para: + localhost user=7.704 wallclock=874.24 +1.813u 0.881s 0:08.75 30.7% 0+0k 0+3952io 0pf+0w +> lcore (16:15:23) 0.035u 0.017s 0:00.11 36.3% 0+0k 0+216io 0pf+0w +> mixer (16:15:24) 0.160u 0.044s 0:00.19 105.2% 0+0k 0+2240io 0pf+0w +:ENERGY convergence: 1 0.000001 .0000001700000000 +:CHARGE convergence: 0 0.000001 .0000028 +ec cc and fc_conv 1 0 1 + + cycle 9 (Tue Apr 19 16:15:24 CEST 2022) (92/91 to go) + +> lapw0 -p (16:15:24) starting parallel lapw0 at Tue Apr 19 16:15:24 CEST 2022 +-------- .machine0 : 8 processors +50.315u 5.115s 0:20.81 266.3% 0+0k 0+2048io 0pf+0w +> lapw1 -p (16:15:45) starting parallel lapw1 at Tue Apr 19 16:15:45 CEST 2022 +-> starting parallel LAPW1 jobs at Tue Apr 19 16:15:45 CEST 2022 +running LAPW1 in parallel mode (using .machines) +4 number_of_parallel_jobs + localhost(30) 5.045u 0.460s 2.84 193.70% 0+0k 0+0io 0pf+0w + localhost(30) 5.051u 0.500s 2.86 193.89% 0+0k 0+0io 0pf+0w + localhost(30) 5.317u 0.508s 2.99 194.62% 0+0k 0+0io 0pf+0w + localhost(30) 5.649u 0.464s 3.16 193.45% 0+0k 0+0io 0pf+0w + Summary of lapw1para: + localhost k=120 user=21.062 wallclock=1486.66 +0.464u 1.144s 0:09.08 17.6% 0+0k 0+784io 0pf+0w +> lapw2 -p (16:15:54) running LAPW2 in parallel mode + localhost 1.917u 0.081s 1.81 110.14% 0+0k 0+0io 0pf+0w + localhost 2.188u 0.080s 1.92 117.63% 0+0k 0+0io 0pf+0w + localhost 2.029u 0.072s 1.86 112.71% 0+0k 0+0io 0pf+0w + localhost 2.118u 0.072s 1.89 115.69% 0+0k 0+0io 0pf+0w + Summary of lapw2para: + localhost user=8.252 wallclock=904.97 +1.995u 0.884s 0:09.67 29.6% 0+0k 0+3952io 0pf+0w +> lcore (16:16:04) 0.031u 0.019s 0:00.18 22.2% 0+0k 0+216io 0pf+0w +> mixer (16:16:05) 0.210u 0.008s 0:00.19 110.5% 0+0k 0+2240io 0pf+0w +:ENERGY convergence: 1 0.000001 .0000000050000000 +:CHARGE convergence: 0 0.000001 .0000002 +ec cc and fc_conv 1 0 1 + + cycle 10 (Tue Apr 19 16:16:05 CEST 2022) (91/90 to go) + +> lapw0 -p (16:16:05) starting parallel lapw0 at Tue Apr 19 16:16:05 CEST 2022 +-------- .machine0 : 8 processors +49.396u 5.163s 0:19.70 276.9% 0+0k 0+2048io 0pf+0w +> lapw1 -p (16:16:25) starting parallel lapw1 at Tue Apr 19 16:16:25 CEST 2022 +-> starting parallel LAPW1 jobs at Tue Apr 19 16:16:25 CEST 2022 +running LAPW1 in parallel mode (using .machines) +4 number_of_parallel_jobs + localhost(30) 4.840u 0.509s 2.75 194.16% 0+0k 0+0io 0pf+0w + localhost(30) 5.057u 0.461s 2.84 194.16% 0+0k 0+0io 0pf+0w + localhost(30) 4.943u 0.485s 2.80 193.44% 0+0k 0+0io 0pf+0w + localhost(30) 5.127u 0.443s 2.88 192.80% 0+0k 0+0io 0pf+0w + Summary of lapw1para: + localhost k=120 user=19.967 wallclock=1450.76 +0.513u 1.089s 0:08.28 19.2% 0+0k 0+968io 0pf+0w +> lapw2 -p (16:16:34) running LAPW2 in parallel mode + localhost 1.928u 0.080s 1.81 110.45% 0+0k 0+0io 0pf+0w + localhost 1.902u 0.044s 1.77 109.51% 0+0k 0+0io 0pf+0w + localhost 1.976u 0.036s 1.80 111.28% 0+0k 0+0io 0pf+0w + localhost 1.861u 0.080s 1.75 110.72% 0+0k 0+0io 0pf+0w + Summary of lapw2para: + localhost user=7.667 wallclock=869.76 +1.819u 0.852s 0:09.00 29.5% 0+0k 0+3728io 0pf+0w +> lcore (16:16:43) 0.022u 0.022s 0:00.10 40.0% 0+0k 0+216io 0pf+0w +> mixer (16:16:43) 0.175u 0.027s 0:00.18 105.5% 0+0k 0+2240io 0pf+0w +:ENERGY convergence: 1 0.000001 .0000000050000000 +:CHARGE convergence: 1 0.000001 -.0000009 +ec cc and fc_conv 1 1 1 + +> stop diff --git a/tests/parsers/fixtures/scf123/failed_warning_converg/prec3.klist b/tests/parsers/fixtures/scf123/failed_warning_converg/prec3.klist new file mode 100644 index 0000000..79c886c --- /dev/null +++ b/tests/parsers/fixtures/scf123/failed_warning_converg/prec3.klist @@ -0,0 +1,121 @@ + 1 0 0 0 14 1.0 -7.0 1.5 -1 k, div: ( 14 14 14) + 2 0 0 1 14 6.0 + 3 0 0 2 14 6.0 + 4 0 0 3 14 6.0 + 5 0 0 4 14 6.0 + 6 0 0 5 14 6.0 + 7 0 0 6 14 6.0 + 8 0 0 7 14 3.0 + 9 0 1 1 14 12.0 + 10 0 1 2 14 24.0 + 11 0 1 3 14 24.0 + 12 0 1 4 14 24.0 + 13 0 1 5 14 24.0 + 14 0 1 6 14 24.0 + 15 0 1 7 14 12.0 + 16 0 2 2 14 12.0 + 17 0 2 3 14 24.0 + 18 0 2 4 14 24.0 + 19 0 2 5 14 24.0 + 20 0 2 6 14 24.0 + 21 0 2 7 14 12.0 + 22 0 3 3 14 12.0 + 23 0 3 4 14 24.0 + 24 0 3 5 14 24.0 + 25 0 3 6 14 24.0 + 26 0 3 7 14 12.0 + 27 0 4 4 14 12.0 + 28 0 4 5 14 24.0 + 29 0 4 6 14 24.0 + 30 0 4 7 14 12.0 + 31 0 5 5 14 12.0 + 32 0 5 6 14 24.0 + 33 0 5 7 14 12.0 + 34 0 6 6 14 12.0 + 35 0 6 7 14 12.0 + 36 0 7 7 14 3.0 + 37 1 1 1 14 8.0 + 38 1 1 2 14 24.0 + 39 1 1 3 14 24.0 + 40 1 1 4 14 24.0 + 41 1 1 5 14 24.0 + 42 1 1 6 14 24.0 + 43 1 1 7 14 12.0 + 44 1 2 2 14 24.0 + 45 1 2 3 14 48.0 + 46 1 2 4 14 48.0 + 47 1 2 5 14 48.0 + 48 1 2 6 14 48.0 + 49 1 2 7 14 24.0 + 50 1 3 3 14 24.0 + 51 1 3 4 14 48.0 + 52 1 3 5 14 48.0 + 53 1 3 6 14 48.0 + 54 1 3 7 14 24.0 + 55 1 4 4 14 24.0 + 56 1 4 5 14 48.0 + 57 1 4 6 14 48.0 + 58 1 4 7 14 24.0 + 59 1 5 5 14 24.0 + 60 1 5 6 14 48.0 + 61 1 5 7 14 24.0 + 62 1 6 6 14 24.0 + 63 1 6 7 14 24.0 + 64 1 7 7 14 6.0 + 65 2 2 2 14 8.0 + 66 2 2 3 14 24.0 + 67 2 2 4 14 24.0 + 68 2 2 5 14 24.0 + 69 2 2 6 14 24.0 + 70 2 2 7 14 12.0 + 71 2 3 3 14 24.0 + 72 2 3 4 14 48.0 + 73 2 3 5 14 48.0 + 74 2 3 6 14 48.0 + 75 2 3 7 14 24.0 + 76 2 4 4 14 24.0 + 77 2 4 5 14 48.0 + 78 2 4 6 14 48.0 + 79 2 4 7 14 24.0 + 80 2 5 5 14 24.0 + 81 2 5 6 14 48.0 + 82 2 5 7 14 24.0 + 83 2 6 6 14 24.0 + 84 2 6 7 14 24.0 + 85 2 7 7 14 6.0 + 86 3 3 3 14 8.0 + 87 3 3 4 14 24.0 + 88 3 3 5 14 24.0 + 89 3 3 6 14 24.0 + 90 3 3 7 14 12.0 + 91 3 4 4 14 24.0 + 92 3 4 5 14 48.0 + 93 3 4 6 14 48.0 + 94 3 4 7 14 24.0 + 95 3 5 5 14 24.0 + 96 3 5 6 14 48.0 + 97 3 5 7 14 24.0 + 98 3 6 6 14 24.0 + 99 3 6 7 14 24.0 + 100 3 7 7 14 6.0 + 101 4 4 4 14 8.0 + 102 4 4 5 14 24.0 + 103 4 4 6 14 24.0 + 104 4 4 7 14 12.0 + 105 4 5 5 14 24.0 + 106 4 5 6 14 48.0 + 107 4 5 7 14 24.0 + 108 4 6 6 14 24.0 + 109 4 6 7 14 24.0 + 110 4 7 7 14 6.0 + 111 5 5 5 14 8.0 + 112 5 5 6 14 24.0 + 113 5 5 7 14 12.0 + 114 5 6 6 14 24.0 + 115 5 6 7 14 24.0 + 116 5 7 7 14 6.0 + 117 6 6 6 14 8.0 + 118 6 6 7 14 12.0 + 119 6 7 7 14 6.0 + 120 7 7 7 14 1.0 +END diff --git a/tests/parsers/fixtures/scf123/failed_warning_converg/prec3.scf0 b/tests/parsers/fixtures/scf123/failed_warning_converg/prec3.scf0 new file mode 100644 index 0000000..1e272c9 --- /dev/null +++ b/tests/parsers/fixtures/scf123/failed_warning_converg/prec3.scf0 @@ -0,0 +1,41 @@ + Euler-Maclaurian Coulomb + Consistent 3/8+Simpson combinations at start/end + New Mode for Coulomb Integral + Extension of core to zero + LDM version in phi + Fifth-order quadrature in outwin + Lebedev-Laikov Grid in lapw0 + + + --------- +:ITE010: 10. ITERATION + --------- + +:NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL + SUBSTANCE: ASE generated + + LATTICE = P +:POT : POTENTIAL OPTION EX_PBE EC_PBE VX_PBE VC_PBE +:LAT : LATTICE CONSTANTS= 8.56766 8.56766 8.56766 1.571 1.571 1.571 +:VOL : UNIT CELL VOLUME = 628.90691 + MODE OF CALCULATION IS = RELA + NON-SPINPOLARIZED CALCULATION +:IFFT : FFT-parameters: 480 480 480 Factor: 4.00 + + + CONVERGENCE PARAMETER FOR PSEUDOCHARGE: NCON= 9 + MAXIMAL VALUE OF RMT(JATOM)*ABSK(NKK) : RK =93.98447 + + +:VKCOUL : VK-COUL convergence: 0.130E-13 + Lebedev grid of 350 + :rho_min: 2.000000000000000E-008 1.000000000000000E-009 +:VCOUL001 ATOMNUMBER= 1 Rb1 VCOUL-ZERO = -0.27028E+00 +:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1784179E-04 +:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1784179E-04 +:DEN : DENSITY INTEGRAL = -2453.71082697 (Ry) + ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 + ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 +:VZERO:v0,v0c,v0x -0.39708 0.00000 -0.39708 v5,v5c,v5x -0.39708 0.00000 -0.39708 +:VZERY:v0,v0c,v0x -0.39708 0.00000 -0.39708 v5,v5c,v5x -0.39708 0.00000 -0.39708 +:VZERX:v0,v0c,v0x -2.77352 -1.90248 -0.87104 v5,v5c,v5x 0.63388 0.75605 -0.12216 diff --git a/tests/parsers/fixtures/scf123/failed_warning_converg/prec3.scf1 b/tests/parsers/fixtures/scf123/failed_warning_converg/prec3.scf1 new file mode 100644 index 0000000..bf00872 --- /dev/null +++ b/tests/parsers/fixtures/scf123/failed_warning_converg/prec3.scf1 @@ -0,0 +1,27 @@ +:LMAX-WF: 10 Non-Spherical LMAX: 8 + + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Rb1 +:e__0001: OVERALL ENERGY PARAMETER IS -0.1075 + OVERALL BASIS SET ON ATOM IS LAPW +:E0_0001: E( 0)= -0.1075 + APW+lo +:E0_0001: E( 0)= -2.0901 E(BOTTOM)= -2.601 E(TOP)= -1.579 3 4 159 + LOCAL ORBITAL +:E1_0001: E( 1)= 0.2925 + APW+lo +:E1_0001: E( 1)= -0.8177 E(BOTTOM)= -1.576 E(TOP)= -0.060 2 3 175 + LOCAL ORBITAL + + K= 0.000000 0.000000 0.000000 1 +:RKM : MATRIX SIZE 807LOs: 8 RKM= 9.90 WEIGHT= 1.00 PGR: + EIGENVALUES ARE: +:EIG00001: -2.0440953 -0.8698738 -0.8698738 -0.8698738 -0.0505524 +:EIG00006: 0.2632611 0.2632611 0.5246516 0.5246516 0.5246516 +:EIG00011: 0.5297402 0.5297402 0.5297402 0.6310321 0.8108768 +:EIG00016: 0.8108768 0.9031504 0.9031504 0.9031504 1.1905328 +:EIG00021: 1.1905328 1.1905328 1.2601838 1.2601838 1.2601838 +:EIG00026: 1.3102649 1.3102649 1.3364581 1.3427697 1.5346870 +:EIG00031: 1.5346870 1.5346870 + ******************************************************** + +:KPT : NUMBER OF K-POINTS: 120 diff --git a/tests/parsers/fixtures/scf123/failed_warning_converg/prec3.scf2 b/tests/parsers/fixtures/scf123/failed_warning_converg/prec3.scf2 new file mode 100644 index 0000000..c537470 --- /dev/null +++ b/tests/parsers/fixtures/scf123/failed_warning_converg/prec3.scf2 @@ -0,0 +1,41 @@ + + + TEMP.-SMEARING WITH 0.00450 Ry + -S / Kb = -0.16842523 + -(T*S) = -0.00075791 + Chem Pot = 0.09250376 + Bandranges (emin - emax) and occupancy: +:BAN00001: 1 -2.044095 -2.042880 2.00000000 +:BAN00002: 2 -0.880293 -0.869874 2.00000000 +:BAN00003: 3 -0.878930 -0.868971 2.00000000 +:BAN00004: 4 -0.877673 -0.868110 2.00000000 +:BAN00005: 5 -0.050552 0.225043 0.99986118 +:BAN00006: 6 0.116051 0.269133 0.00013882 +:BAN00007: 7 0.225043 0.318901 0.00000000 +:BAN00008: 8 0.247867 0.524652 0.00000000 +:BAN00009: 9 0.357306 0.524652 0.00000000 +:BAN00010: 10 0.382391 0.544583 0.00000000 + Energy to separate low and high energystates: -0.10055 + + +:NOE : NUMBER OF ELECTRONS = 9.000 + +:FER : F E R M I - ENERGY(FERMI-SM.)= 0.0925037566 +:GMA : POTENTIAL AND CHARGE CUT-OFF 40.00 Ry**.5 + +:POS001: ATOM 1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 37.000 Rb1 + + LMMAX 5 + LM= 0 0 4 0 4 4 6 0 6 4 + +:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 6.9517 (RMT= 2.3500 ) +:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G +:QTL001: 1.9114 5.0357 0.0046 0.0000 0.0000 0.0000 0.0000 0.0023 0.0021 0.0000 0.0000 0.0000 + Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low +:EPL001: 1.8786 -2.0435 5.0178 -0.8740 0.0000 10.0000 0.0000 10.0000 + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi +:EPH001: 0.0327 0.0358 0.0179 0.0506 0.0046 0.0670 0.0000 10.0000 + +:CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.999999 + +:SUM : SUM OF EIGENVALUES = -9.292240920 diff --git a/tests/parsers/fixtures/scf123/failed_warning_converg/prec3.scfc b/tests/parsers/fixtures/scf123/failed_warning_converg/prec3.scfc new file mode 100644 index 0000000..b6e7a99 --- /dev/null +++ b/tests/parsers/fixtures/scf123/failed_warning_converg/prec3.scfc @@ -0,0 +1,18 @@ + + 1.ATOM Rb1 9 CORE STATES +:1S 001: 1S -1104.241930206 Ry +:2S 001: 2S -147.222837823 Ry +:2PP001: 2P* -133.498102141 Ry +:2P 001: 2P -129.030512776 Ry +:3S 001: 3S -21.591449419 Ry +:3PP001: 3P* -16.674879705 Ry +:3P 001: 3P -16.003815623 Ry +:3DD001: 3D* -7.404343101 Ry +:3D 001: 3D -7.290427858 Ry + + TOTAL CORE CORRECTION STRESS TENSOR in Ry/Bohr^3, EQ. (6.48) + ************************************************************ +:STR_CORE001: 6.3294144256 0.0000000000 0.0000000000 +:STR_CORE002: 0.0000000000 6.3294144256 0.0000000000 +:STR_CORE003: 0.0000000000 0.0000000000 6.3294144256 + ************************************************************ diff --git a/tests/parsers/fixtures/scf123/failed_warning_converg/prec3.scfm b/tests/parsers/fixtures/scf123/failed_warning_converg/prec3.scfm new file mode 100644 index 0000000..0c8656d --- /dev/null +++ b/tests/parsers/fixtures/scf123/failed_warning_converg/prec3.scfm @@ -0,0 +1,122 @@ +:CINT001 Core Integral Atom 1 27.99963086 + + DENSITY AT NUCLEUS + JATOM VALENCE SEMI-CORE CORE TOTAL +:RTO001: 1 132.351744 0.000000 64455.042213 64587.393957 + + CHARGES OF NEW CHARGE DENSITY +:NTO : INTERSTITIAL CHARGE = 2.048286 +:NPC : INTERSTITIAL CHARGE = 7.298150 +:NTO001: CHARGE SPHERE 1 = 34.951345 + +:NEC01: NUCLEAR AND ELECTRONIC CHARGE 37.00000 36.99963 + + CHARGES OF OLD CHARGE DENSITY +:OTO : INTERSTITIAL CHARGE = 2.048655 +:OPC : INTERSTITIAL CHARGE = 7.299465 +:OTO001: CHARGE SPHERE 1 = 34.951345 + +:NEC02: NUCLEAR AND ELECTRONIC CHARGE 37.00000 37.00000 + + CONVERGENCE TEST +:DTO001: DIFFERENCE IN SPHERE 1 = 0.0000001 + +:DIS : CHARGE DISTANCE ( 0.0000001 for atom 1 spin 1) 0.0000001 + +****************************************************** +* MULTISECANT MIXING VER9 RELEASE 10.8.3 * +* Standard Mode with step bound * +* Multisecant MSR1 Algorithm * +* Regularization 2.000E-04 * +* Minimum Greed 1.000E-03 * +* Max Number of Memory Steps 8 * +****************************************************** + + +:FULLRMS/Atom 0.0000002204 +:PLANE: PW /ATOM 4.51784 DISTAN 2.12E-07 % 4.70E-06 +:CHARG: CLM/ATOM 420.11881 DISTAN 5.93E-08 % 1.41E-08 + +Step History + Dmix Dmixt Red Pred Step Lambda MagAbs Beta + 2 5.9539E-01 3.5000E-02 2.02E-01 1.00E+00 2.31E-01 1.00E+00 4.39E-02 1.00E+00 + 3 5.9539E-01 1.9279E-01 7.92E-01 9.32E-01 2.31E-01 1.00E+00 5.85E-02 1.00E+00 + 4 8.4663E-01 5.2348E-01 3.85E-01 3.96E-01 6.74E-01 1.00E+00 1.35E-01 1.00E+00 + 5 1.0000E+00 1.0000E+00 4.37E-02 7.41E-02 1.40E+00 1.00E+00 1.08E-01 1.00E+00 + 6 1.0000E+00 1.0000E+00 4.64E-01 6.25E-01 1.41E+01 1.00E+00 4.74E-02 9.98E-01 + 7 9.3686E-01 9.3686E-01 8.50E-02 7.69E-02 1.41E+01 1.00E+00 2.21E-02 1.00E+00 + 8 1.0000E+00 1.0000E+00 1.78E-01 2.05E-01 9.45E+01 1.00E+00 1.26E-02 9.66E-01 + 9 1.0000E+00 1.0000E+00 5.48E-02 8.85E-02 1.00E+02 1.00E+00 2.37E-03 9.90E-01 + 10 1.0000E+00 1.0000E+00 -1.00E+00 1.40E-01 1.00E+02 1.00E+00 1.30E-04 9.97E-01 +: Number of Memory Steps 8 Skipping 1 + +:PREDicted Charge, CTotal, PW Trust 7.08E-07 7.08E-07 6.05E-07 +:PREDicted DMix, Beta, BLim 1.51E+00 1.02E+00 1.62E+00 + +Eigenvalues, unscaled except for SY+YY with Slambda= 1.01374 Ylambda= 1.00000 + # SY Real SY Imag SS YY SY+YY Real SY+YY Imag + 1 2.28023E+00 0.00000E+00 2.52850E+00 2.27274E+00 4.51489E+00 0.00000E+00 + 2 6.95687E-01 0.00000E+00 4.09228E-01 1.38913E+00 2.16839E+00 0.00000E+00 + 3 3.91641E-01 0.00000E+00 2.33570E-01 5.51425E-01 9.42471E-01 0.00000E+00 + 4 1.78509E-01 0.00000E+00 1.79137E-01 1.68169E-01 3.50552E-01 0.00000E+00 + 5 1.42569E-05 0.00000E+00 6.79394E-03 7.65507E-03 1.43143E-02 0.00000E+00 + 6 6.00859E-05 0.00000E+00 4.25882E-03 4.61567E-03 9.22987E-03 0.00000E+00 + 7 6.59315E-03 0.00000E+00 5.40279E-05 6.10090E-05 1.21263E-04 0.00000E+00 + 8 4.57353E-03 0.00000E+00 1.43073E-05 1.42119E-05 2.86333E-05 0.00000E+00 + +: Singular value 4.539E+00 Weight 1.000E+00 Projection -1.005E-07 +: Singular value 2.167E+00 Weight 1.000E+00 Projection 1.066E-08 +: Singular value 9.403E-01 Weight 1.000E+00 Projection 1.108E-07 +: Singular value 3.507E-01 Weight 1.000E+00 Projection -2.971E-07 +: Singular value 1.430E-02 Weight 9.960E-01 Projection 1.246E-07 +: Singular value 9.217E-03 Weight 9.904E-01 Projection -3.788E-07 +: Singular value 1.214E-04 Weight 1.756E-02 Projection -1.284E-07 +: Singular value 2.860E-05 Weight 9.915E-04 Projection -1.568E-09 +:RANK : ACTIVE 6.00/8 = 75.06 % ; YY RANK 5.95/8 = 74.42 % +:TRUST: Step 1.00E+02 Charge 2.29E-03 (e) CTO 6.48E-03 (e) PW 6.20E-02 (e) +:DIRM : MEMORY 8/8 RED 0.17 PRED 0.14 NEXT 0.32 +:DIRP : |MSR1|= 2.161E-07 |PRATT|= 2.123E-07 ANGLE= 2.7 DEGREES +:DIRQ : |MSR1|= 4.270E-08 |PRATT|= 5.930E-08 ANGLE= 15.3 DEGREES +:DIRT : |MSR1|= 2.203E-07 |PRATT|= 2.204E-07 ANGLE= 6.2 DEGREES +:MIX : MSR1 REGULARIZATION: 9.08E-04 GREED: 1.00000 Newton 1.00 0.9993 + + CHARGES OF MIXED CHARGE DENSITY +:CTO : INTERSTITIAL CHARGE = 2.048655 +:CPC : INTERSTITIAL CHARGE = 7.299465 +:CTO001: CHARGE SPHERE 1 = 34.951345 + +:NEC03: NUCLEAR AND ELECTRONIC CHARGE 37.00000 37.00000 + +PW CHANGE H K L Current Change Residue +:PTO001: 0 0 0 1.48640752E-02 -3.313E-10 -2.823E-10 +:PTO002: -1 0 0 6.05056399E-02 -1.747E-09 -1.666E-09 +:PTO003: -1 -1 0 9.29107785E-02 -3.650E-09 -3.368E-09 +:PTO004: -1 -1 -1 4.80116668E-02 -2.057E-09 -1.962E-09 +:PTO005: -2 0 0 2.79557802E-02 -1.227E-09 -1.206E-09 +:PTO006: -2 -1 0 8.63724973E-02 -4.592E-09 -4.556E-09 +:PTO007: -2 -1 -1 6.64970537E-02 -4.065E-09 -4.081E-09 +:PTO008: -2 -2 0 1.93449930E-02 -1.607E-09 -1.631E-09 +:PTO009: -3 0 0 7.28052288E-03 -7.559E-10 -7.612E-10 +:PTO010: -2 -2 -1 2.90411322E-02 -2.822E-09 -2.879E-09 +:PTO011: -3 -1 0 2.15137765E-02 -2.647E-09 -2.680E-09 +:PTO012: -3 -1 -1 1.55389720E-02 -2.310E-09 -2.350E-09 + +:ENE : ********** TOTAL ENERGY IN Ry = -5962.95871963 + + + ************************************************************ + TOTAL STRESS TENSOR, EQ. (6.187) + ************************************************************ + + + In Ry/Bohr^3 + +:STRESS_RY001: 6.3294144256 0.0000000000 0.0000000000 +:STRESS_RY002: 0.0000000000 6.3294144256 0.0000000000 +:STRESS_RY003: 0.0000000000 0.0000000000 6.3294144256 + + In GPa, 10 Kbar = 1 Gpa + +:STRESS_GPa001: 93108.9547462630 0.0000000000 0.0000000000 +:STRESS_GPa002: 0.0000000000 93108.9547462630 0.0000000000 +:STRESS_GPa003: 0.0000000000 0.0000000000 93108.9547462630 diff --git a/tests/parsers/fixtures/scf123/failed_warning_converg/prec3k.dayfile b/tests/parsers/fixtures/scf123/failed_warning_converg/prec3k.dayfile new file mode 100644 index 0000000..ae1a8ab --- /dev/null +++ b/tests/parsers/fixtures/scf123/failed_warning_converg/prec3k.dayfile @@ -0,0 +1,159 @@ + +Calculating case in /psi11/scratch/aiida/scratch-aiida-289567/case +on psi11 with PID 21469 +using WIEN2k_21.1 (Release 12/4/2021) in /area51/WIEN2k_21 + + + start (Tue Apr 19 16:16:44 CEST 2022) with lapw0 (100/99 to go) + + cycle 1 (Tue Apr 19 16:16:44 CEST 2022) (100/99 to go) + +> lapw0 -p (16:16:44) starting parallel lapw0 at Tue Apr 19 16:16:45 CEST 2022 +-------- .machine0 : 8 processors +51.931u 5.227s 0:20.73 275.6% 0+0k 0+2144io 0pf+0w +> lapw1 -p (16:17:05) starting parallel lapw1 at Tue Apr 19 16:17:06 CEST 2022 +-> starting parallel LAPW1 jobs at Tue Apr 19 16:17:06 CEST 2022 +running LAPW1 in parallel mode (using .machines) +4 number_of_parallel_jobs + localhost(114) 18.495u 1.445s 10.07 197.86% 0+0k 0+0io 0pf+0w + localhost(114) 18.404u 1.456s 10.05 197.61% 0+0k 0+0io 0pf+0w + localhost(114) 18.436u 1.345s 10.00 197.67% 0+0k 0+0io 0pf+0w + localhost(113) 18.474u 1.517s 10.15 196.88% 0+0k 0+0io 0pf+0w + Summary of lapw1para: + localhost k=455 user=73.809 wallclock=3206.22 +0.462u 1.294s 0:16.21 10.7% 0+0k 0+984io 0pf+0w +> lapw2 -p (16:17:22) running LAPW2 in parallel mode + localhost 2.969u 0.197s 2.38 132.52% 0+0k 0+0io 0pf+0w + localhost 2.913u 0.176s 2.33 132.58% 0+0k 0+0io 0pf+0w + localhost 2.958u 0.193s 2.41 130.69% 0+0k 0+0io 0pf+0w + localhost 2.923u 0.156s 2.32 132.72% 0+0k 0+0io 0pf+0w + Summary of lapw2para: + localhost user=11.763 wallclock=1094.91 +1.930u 0.785s 0:09.28 29.2% 0+0k 0+6368io 0pf+0w +> lcore (16:17:31) 0.028u 0.020s 0:00.10 40.0% 0+0k 0+216io 0pf+0w +> mixer (16:17:32) 0.175u 0.031s 0:00.19 105.2% 0+0k 0+2248io 0pf+0w +:ENERGY convergence: 0 0.000001 0 +:CHARGE convergence: 0 0.000001 0 +ec cc and fc_conv 0 0 1 + + cycle 2 (Tue Apr 19 16:17:32 CEST 2022) (99/98 to go) + +> lapw0 -p (16:17:32) starting parallel lapw0 at Tue Apr 19 16:17:32 CEST 2022 +-------- .machine0 : 8 processors +52.224u 5.225s 0:19.89 288.7% 0+0k 0+2152io 0pf+0w +> lapw1 -p (16:17:52) starting parallel lapw1 at Tue Apr 19 16:17:52 CEST 2022 +-> starting parallel LAPW1 jobs at Tue Apr 19 16:17:52 CEST 2022 +running LAPW1 in parallel mode (using .machines) +4 number_of_parallel_jobs + localhost(114) 18.543u 1.349s 10.04 197.99% 0+0k 0+0io 0pf+0w + localhost(114) 18.807u 1.544s 10.29 197.64% 0+0k 0+0io 0pf+0w + localhost(114) 18.700u 1.500s 10.22 197.56% 0+0k 0+0io 0pf+0w + localhost(113) 18.850u 1.473s 10.26 197.93% 0+0k 0+0io 0pf+0w + Summary of lapw1para: + localhost k=455 user=74.9 wallclock=3239.72 +0.545u 1.153s 0:16.14 10.4% 0+0k 0+1008io 0pf+0w +> lapw2 -p (16:18:08) running LAPW2 in parallel mode + localhost 2.849u 0.212s 2.35 130.26% 0+0k 0+0io 0pf+0w + localhost 2.925u 0.197s 2.36 132.29% 0+0k 0+0io 0pf+0w + localhost 2.928u 0.200s 2.37 131.71% 0+0k 0+0io 0pf+0w + localhost 2.805u 0.248s 2.29 132.91% 0+0k 0+0io 0pf+0w + Summary of lapw2para: + localhost user=11.507 wallclock=1089.37 +1.986u 0.880s 0:09.59 29.8% 0+0k 0+6360io 0pf+0w +> lcore (16:18:18) 0.021u 0.028s 0:00.10 40.0% 0+0k 0+216io 0pf+0w +> mixer (16:18:19) 0.170u 0.027s 0:00.18 105.5% 0+0k 0+2240io 0pf+0w +:ENERGY convergence: 0 0.000001 0 +:CHARGE convergence: 0 0.000001 0 +ec cc and fc_conv 0 0 1 + + cycle 3 (Tue Apr 19 16:18:19 CEST 2022) (98/97 to go) + +> lapw0 -p (16:18:19) starting parallel lapw0 at Tue Apr 19 16:18:19 CEST 2022 +-------- .machine0 : 8 processors +51.978u 5.175s 0:20.75 275.3% 0+0k 0+2144io 0pf+0w +> lapw1 -p (16:18:40) starting parallel lapw1 at Tue Apr 19 16:18:40 CEST 2022 +-> starting parallel LAPW1 jobs at Tue Apr 19 16:18:40 CEST 2022 +running LAPW1 in parallel mode (using .machines) +4 number_of_parallel_jobs + localhost(114) 18.430u 1.552s 10.09 197.86% 0+0k 0+0io 0pf+0w + localhost(114) 18.507u 1.436s 10.08 197.85% 0+0k 0+0io 0pf+0w + localhost(114) 18.838u 1.679s 10.46 196.03% 0+0k 0+0io 0pf+0w + localhost(113) 18.618u 1.513s 10.19 197.44% 0+0k 0+0io 0pf+0w + Summary of lapw1para: + localhost k=455 user=74.393 wallclock=3238.38 +0.552u 1.197s 0:16.20 10.7% 0+0k 0+1192io 0pf+0w +> lapw2 -p (16:18:56) running LAPW2 in parallel mode + localhost 2.885u 0.189s 2.34 131.14% 0+0k 0+0io 0pf+0w + localhost 2.921u 0.197s 2.36 131.73% 0+0k 0+0io 0pf+0w + localhost 3.171u 0.212s 2.50 135.05% 0+0k 0+0io 0pf+0w + localhost 3.109u 0.189s 2.48 132.88% 0+0k 0+0io 0pf+0w + Summary of lapw2para: + localhost user=12.086 wallclock=1111.6 +1.907u 0.874s 0:09.48 29.2% 0+0k 0+6360io 0pf+0w +> lcore (16:19:06) 0.036u 0.016s 0:00.11 36.3% 0+0k 0+216io 0pf+0w +> mixer (16:19:06) 0.167u 0.032s 0:00.18 105.5% 0+0k 0+2240io 0pf+0w +:ENERGY convergence: 1 0.000001 .0000000100000000 +:CHARGE convergence: 0 0.000001 .0000050 +ec cc and fc_conv 1 0 1 + + cycle 4 (Tue Apr 19 16:19:07 CEST 2022) (97/96 to go) + +> lapw0 -p (16:19:07) starting parallel lapw0 at Tue Apr 19 16:19:07 CEST 2022 +-------- .machine0 : 8 processors +50.844u 5.226s 0:19.85 282.4% 0+0k 0+2048io 0pf+0w +> lapw1 -p (16:19:27) starting parallel lapw1 at Tue Apr 19 16:19:27 CEST 2022 +-> starting parallel LAPW1 jobs at Tue Apr 19 16:19:27 CEST 2022 +running LAPW1 in parallel mode (using .machines) +4 number_of_parallel_jobs + localhost(114) 18.313u 1.473s 9.99 198.00% 0+0k 0+0io 0pf+0w + localhost(114) 18.358u 1.517s 10.07 197.23% 0+0k 0+0io 0pf+0w + localhost(114) 18.606u 1.524s 10.18 197.66% 0+0k 0+0io 0pf+0w + localhost(113) 18.462u 1.568s 10.18 196.60% 0+0k 0+0io 0pf+0w + Summary of lapw1para: + localhost k=455 user=73.739 wallclock=3214.69 +0.591u 1.101s 0:16.09 10.5% 0+0k 0+1072io 0pf+0w +> lapw2 -p (16:19:43) running LAPW2 in parallel mode + localhost 2.927u 0.169s 2.35 131.24% 0+0k 0+0io 0pf+0w + localhost 2.911u 0.169s 2.33 132.08% 0+0k 0+0io 0pf+0w + localhost 2.996u 0.200s 2.41 132.23% 0+0k 0+0io 0pf+0w + localhost 2.892u 0.176s 2.36 129.89% 0+0k 0+0io 0pf+0w + Summary of lapw2para: + localhost user=11.726 wallclock=1092.44 +1.913u 0.876s 0:09.29 29.9% 0+0k 0+6392io 0pf+0w +> lcore (16:19:53) 0.046u 0.009s 0:00.11 36.3% 0+0k 0+216io 0pf+0w +> mixer (16:19:53) 0.170u 0.027s 0:00.18 105.5% 0+0k 0+2240io 0pf+0w +:ENERGY convergence: 1 0.000001 .0000000050000000 +:CHARGE convergence: 0 0.000001 .0000016 +ec cc and fc_conv 1 0 1 + + cycle 5 (Tue Apr 19 16:19:54 CEST 2022) (96/95 to go) + +> lapw0 -p (16:19:54) starting parallel lapw0 at Tue Apr 19 16:19:54 CEST 2022 +-------- .machine0 : 8 processors +51.938u 5.404s 0:20.75 276.2% 0+0k 0+2144io 0pf+0w +> lapw1 -p (16:20:15) starting parallel lapw1 at Tue Apr 19 16:20:15 CEST 2022 +-> starting parallel LAPW1 jobs at Tue Apr 19 16:20:15 CEST 2022 +running LAPW1 in parallel mode (using .machines) +4 number_of_parallel_jobs + localhost(114) 18.419u 1.669s 10.14 198.09% 0+0k 0+0io 0pf+0w + localhost(114) 18.541u 1.532s 10.14 197.96% 0+0k 0+0io 0pf+0w + localhost(114) 18.757u 1.536s 10.28 197.23% 0+0k 0+0io 0pf+0w + localhost(113) 18.474u 1.548s 10.12 197.85% 0+0k 0+0io 0pf+0w + Summary of lapw1para: + localhost k=455 user=74.191 wallclock=3231.93 +0.583u 1.162s 0:16.52 10.5% 0+0k 0+984io 0pf+0w +> lapw2 -p (16:20:31) running LAPW2 in parallel mode + localhost 2.921u 0.184s 2.36 131.40% 0+0k 0+0io 0pf+0w + localhost 2.904u 0.189s 2.33 132.58% 0+0k 0+0io 0pf+0w + localhost 3.013u 0.184s 2.41 132.60% 0+0k 0+0io 0pf+0w + localhost 2.938u 0.176s 2.40 129.27% 0+0k 0+0io 0pf+0w + Summary of lapw2para: + localhost user=11.776 wallclock=1095.85 +1.896u 0.841s 0:09.37 29.1% 0+0k 0+6368io 0pf+0w +> lcore (16:20:41) 0.033u 0.012s 0:00.09 44.4% 0+0k 0+216io 0pf+0w +> mixer (16:20:41) 0.176u 0.024s 0:00.18 105.5% 0+0k 0+2240io 0pf+0w +:ENERGY convergence: 1 0.000001 .0000000100000000 +:CHARGE convergence: 1 0.000001 -.0000003 +ec cc and fc_conv 1 1 1 + +> stop diff --git a/tests/parsers/fixtures/scf123/failed_warning_converg/prec3k.in0 b/tests/parsers/fixtures/scf123/failed_warning_converg/prec3k.in0 new file mode 100644 index 0000000..74075e7 --- /dev/null +++ b/tests/parsers/fixtures/scf123/failed_warning_converg/prec3k.in0 @@ -0,0 +1,3 @@ +TOT XC_PBE (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_SCAN) +NR2V IFFT (R2V) + 120 120 120 4.00 1 NCON 9 # min IFFT-parameters, enhancement factor, iprint, NCON n diff --git a/tests/parsers/fixtures/scf123/failed_warning_converg/prec3k.klist b/tests/parsers/fixtures/scf123/failed_warning_converg/prec3k.klist new file mode 100644 index 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24 8.0 + 437 9 9 10 24 24.0 + 438 9 9 11 24 24.0 + 439 9 9 12 24 12.0 + 440 9 10 10 24 24.0 + 441 9 10 11 24 48.0 + 442 9 10 12 24 24.0 + 443 9 11 11 24 24.0 + 444 9 11 12 24 24.0 + 445 9 12 12 24 6.0 + 446 10 10 10 24 8.0 + 447 10 10 11 24 24.0 + 448 10 10 12 24 12.0 + 449 10 11 11 24 24.0 + 450 10 11 12 24 24.0 + 451 10 12 12 24 6.0 + 452 11 11 11 24 8.0 + 453 11 11 12 24 12.0 + 454 11 12 12 24 6.0 + 455 12 12 12 24 1.0 +END diff --git a/tests/parsers/fixtures/scf123/failed_warning_converg/prec3k.scf0 b/tests/parsers/fixtures/scf123/failed_warning_converg/prec3k.scf0 new file mode 100644 index 0000000..ebf4496 --- /dev/null +++ b/tests/parsers/fixtures/scf123/failed_warning_converg/prec3k.scf0 @@ -0,0 +1,41 @@ + Euler-Maclaurian Coulomb + Consistent 3/8+Simpson combinations at start/end + New Mode for Coulomb Integral + Extension of core to zero + LDM version in phi + Fifth-order quadrature in outwin + Lebedev-Laikov Grid in lapw0 + + + --------- +:ITE015: 15. ITERATION + --------- + +:NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL + SUBSTANCE: ASE generated + + LATTICE = P +:POT : POTENTIAL OPTION EX_PBE EC_PBE VX_PBE VC_PBE +:LAT : LATTICE CONSTANTS= 8.56766 8.56766 8.56766 1.571 1.571 1.571 +:VOL : UNIT CELL VOLUME = 628.90691 + MODE OF CALCULATION IS = RELA + NON-SPINPOLARIZED CALCULATION +:IFFT : FFT-parameters: 480 480 480 Factor: 4.00 + + + CONVERGENCE PARAMETER FOR PSEUDOCHARGE: NCON= 9 + MAXIMAL VALUE OF RMT(JATOM)*ABSK(NKK) : RK =93.98447 + + +:VKCOUL : VK-COUL convergence: 0.131E-13 + Lebedev grid of 350 + :rho_min: 2.000000000000000E-008 1.000000000000000E-009 +:VCOUL001 ATOMNUMBER= 1 Rb1 VCOUL-ZERO = -0.27026E+00 +:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1788308E-04 +:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.1788308E-04 +:DEN : DENSITY INTEGRAL = -2453.71125155 (Ry) + ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 + ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 +:VZERO:v0,v0c,v0x -0.39707 0.00000 -0.39707 v5,v5c,v5x -0.39707 0.00000 -0.39707 +:VZERY:v0,v0c,v0x -0.39707 0.00000 -0.39707 v5,v5c,v5x -0.39707 0.00000 -0.39707 +:VZERX:v0,v0c,v0x -2.77351 -1.90243 -0.87107 v5,v5c,v5x 0.63388 0.75601 -0.12213 diff --git a/tests/parsers/fixtures/scf123/failed_warning_converg/prec3k.scf1 b/tests/parsers/fixtures/scf123/failed_warning_converg/prec3k.scf1 new file mode 100644 index 0000000..6f230e5 --- /dev/null +++ b/tests/parsers/fixtures/scf123/failed_warning_converg/prec3k.scf1 @@ -0,0 +1,27 @@ +:LMAX-WF: 10 Non-Spherical LMAX: 8 + + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Rb1 +:e__0001: OVERALL ENERGY PARAMETER IS -0.1075 + OVERALL BASIS SET ON ATOM IS LAPW +:E0_0001: E( 0)= -0.1075 + APW+lo +:E0_0001: E( 0)= -2.0901 E(BOTTOM)= -2.601 E(TOP)= -1.579 3 4 150 + LOCAL ORBITAL +:E1_0001: E( 1)= 0.2925 + APW+lo +:E1_0001: E( 1)= -0.8177 E(BOTTOM)= -1.576 E(TOP)= -0.060 2 3 174 + LOCAL ORBITAL + + K= 0.000000 0.000000 0.000000 1 +:RKM : MATRIX SIZE 807LOs: 8 RKM= 9.90 WEIGHT= 1.00 PGR: + EIGENVALUES ARE: +:EIG00001: -2.0440817 -0.8698606 -0.8698606 -0.8698606 -0.0505503 +:EIG00006: 0.2632632 0.2632632 0.5246549 0.5246549 0.5246549 +:EIG00011: 0.5297488 0.5297488 0.5297488 0.6310375 0.8108816 +:EIG00016: 0.8108816 0.9031508 0.9031508 0.9031508 1.1905377 +:EIG00021: 1.1905377 1.1905377 1.2601896 1.2601896 1.2601896 +:EIG00026: 1.3102682 1.3102682 1.3364631 1.3427755 1.5346904 +:EIG00031: 1.5346904 1.5346904 + ******************************************************** + +:KPT : NUMBER OF K-POINTS: 455 diff --git a/tests/parsers/fixtures/scf123/failed_warning_converg/prec3k.scf2 b/tests/parsers/fixtures/scf123/failed_warning_converg/prec3k.scf2 new file mode 100644 index 0000000..939d9ef --- /dev/null +++ b/tests/parsers/fixtures/scf123/failed_warning_converg/prec3k.scf2 @@ -0,0 +1,41 @@ + + + TEMP.-SMEARING WITH 0.00450 Ry + -S / Kb = -0.17419416 + -(T*S) = -0.00078387 + Chem Pot = 0.09247177 + Bandranges (emin - emax) and occupancy: +:BAN00001: 1 -2.044082 -2.042866 2.00000000 +:BAN00002: 2 -0.880280 -0.869861 2.00000000 +:BAN00003: 3 -0.878917 -0.868958 2.00000000 +:BAN00004: 4 -0.877660 -0.868097 2.00000000 +:BAN00005: 5 -0.050550 0.225047 0.99990884 +:BAN00006: 6 0.116055 0.269113 0.00009116 +:BAN00007: 7 0.225047 0.323268 0.00000000 +:BAN00008: 8 0.248998 0.524655 0.00000000 +:BAN00009: 9 0.355973 0.524655 0.00000000 +:BAN00010: 10 0.381373 0.544592 0.00000000 + Energy to separate low and high energystates: -0.10055 + + +:NOE : NUMBER OF ELECTRONS = 9.000 + +:FER : F E R M I - ENERGY(FERMI-SM.)= 0.0924717656 +:GMA : POTENTIAL AND CHARGE CUT-OFF 40.00 Ry**.5 + +:POS001: ATOM 1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 37.000 Rb1 + + LMMAX 5 + LM= 0 0 4 0 4 4 6 0 6 4 + +:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 6.9517 (RMT= 2.3500 ) +:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G +:QTL001: 1.9115 5.0357 0.0046 0.0000 0.0000 0.0000 0.0000 0.0024 0.0022 0.0000 0.0000 0.0000 + Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low +:EPL001: 1.8786 -2.0434 5.0179 -0.8740 0.0000 10.0000 0.0000 10.0000 + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi +:EPH001: 0.0327 0.0357 0.0179 0.0507 0.0045 0.0672 0.0000 10.0000 + +:CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 9.000000 + +:SUM : SUM OF EIGENVALUES = -9.292119745 diff --git a/tests/parsers/fixtures/scf123/failed_warning_converg/prec3k.scfc b/tests/parsers/fixtures/scf123/failed_warning_converg/prec3k.scfc new file mode 100644 index 0000000..e7b4044 --- /dev/null +++ b/tests/parsers/fixtures/scf123/failed_warning_converg/prec3k.scfc @@ -0,0 +1,18 @@ + + 1.ATOM Rb1 9 CORE STATES +:1S 001: 1S -1104.241919875 Ry +:2S 001: 2S -147.222826630 Ry +:2PP001: 2P* -133.498091068 Ry +:2P 001: 2P -129.030501684 Ry +:3S 001: 3S -21.591437940 Ry +:3PP001: 3P* -16.674868223 Ry +:3P 001: 3P -16.003804130 Ry +:3DD001: 3D* -7.404331535 Ry +:3D 001: 3D -7.290416287 Ry + + TOTAL CORE CORRECTION STRESS TENSOR in Ry/Bohr^3, EQ. (6.48) + ************************************************************ +:STR_CORE001: 6.3294144256 0.0000000000 0.0000000000 +:STR_CORE002: 0.0000000000 6.3294144256 0.0000000000 +:STR_CORE003: 0.0000000000 0.0000000000 6.3294144256 + ************************************************************ diff --git a/tests/parsers/fixtures/scf123/failed_warning_converg/prec3k.scfm b/tests/parsers/fixtures/scf123/failed_warning_converg/prec3k.scfm new file mode 100644 index 0000000..491a17b --- /dev/null +++ b/tests/parsers/fixtures/scf123/failed_warning_converg/prec3k.scfm @@ -0,0 +1,111 @@ +:CINT001 Core Integral Atom 1 27.99963086 + + DENSITY AT NUCLEUS + JATOM VALENCE SEMI-CORE CORE TOTAL +:RTO001: 1 132.352566 0.000000 64455.042243 64587.394809 + + CHARGES OF NEW CHARGE DENSITY +:NTO : INTERSTITIAL CHARGE = 2.048285 +:NPC : INTERSTITIAL CHARGE = 7.297987 +:NTO001: CHARGE SPHERE 1 = 34.951346 + +:NEC01: NUCLEAR AND ELECTRONIC CHARGE 37.00000 36.99963 + + CHARGES OF OLD CHARGE DENSITY +:OTO : INTERSTITIAL CHARGE = 2.048654 +:OPC : INTERSTITIAL CHARGE = 7.299304 +:OTO001: CHARGE SPHERE 1 = 34.951346 + +:NEC02: NUCLEAR AND ELECTRONIC CHARGE 37.00000 37.00000 + + CONVERGENCE TEST +:DTO001: DIFFERENCE IN SPHERE 1 = 0.0000007 + +:DIS : CHARGE DISTANCE ( 0.0000007 for atom 1 spin 1) 0.0000007 + +****************************************************** +* MULTISECANT MIXING VER9 RELEASE 10.8.3 * +* Standard Mode with step bound * +* Multisecant MSR1 Algorithm * +* Regularization 2.000E-04 * +* Minimum Greed 1.000E-03 * +* Max Number of Memory Steps 8 * +****************************************************** + + +:FULLRMS/Atom 0.0000013143 +:PLANE: PW /ATOM 4.51771 DISTAN 1.13E-06 % 2.50E-05 +:CHARG: CLM/ATOM 420.11881 DISTAN 6.75E-07 % 1.61E-07 + +Step History + Dmix Dmixt Red Pred Step Lambda MagAbs Beta + 1 2.0402E-01 3.5000E-02 9.61E-01 1.00E+00 3.00E+00 1.00E+00 4.39E-06 1.00E+00 + 2 2.0402E-01 5.0000E-02 9.61E-01 1.00E+00 3.00E+00 1.00E+00 4.39E-06 1.00E+00 + 3 2.0402E-01 2.0402E-01 8.28E-02 1.16E-01 3.00E+00 1.00E+00 3.62E-04 1.00E+00 + 4 3.4003E-01 3.4003E-01 5.36E-01 9.09E-01 9.39E+00 1.00E+00 9.37E-05 9.73E-01 + 5 4.8382E-01 4.8382E-01 -1.00E+00 7.20E-01 8.47E+00 1.00E+00 4.53E-05 9.93E-01 +: Number of Memory Steps 4 Skipping 0 + +:PREDicted Charge, CTotal, PW Trust 3.12E-06 3.12E-06 3.20E-06 +:PREDicted DMix, Beta, BLim 1.43E+00 1.00E+00 2.51E+00 + +Eigenvalues, unscaled except for SY+YY with Slambda= 1.00000 Ylambda= 1.00000 + # SY Real SY Imag SS YY SY+YY Real SY+YY Imag + 1 1.60501E+00 0.00000E+00 2.31808E+00 1.32810E+00 2.94398E+00 0.00000E+00 + 2 4.26956E-01 0.00000E+00 3.01732E-01 5.72794E-01 9.88641E-01 0.00000E+00 + 3 1.27483E-08 0.00000E+00 9.85656E-03 4.55037E-02 6.73773E-02 0.00000E+00 + 4 2.16389E-02 0.00000E+00 2.68672E-09 6.41137E-08 7.67116E-08 0.00000E+00 + +: Singular value 2.988E+00 Weight 1.000E+00 Projection 3.586E-07 +: Singular value 9.743E-01 Weight 1.000E+00 Projection -8.719E-07 +: Singular value 6.736E-02 Weight 9.999E-01 Projection -2.035E-06 +: Singular value 7.671E-08 Weight 1.648E-08 Projection -3.756E-12 +:RANK : ACTIVE 3.00/4 = 75.00 % ; YY RANK 3.00/4 = 75.00 % +:DLIM : Beta Active 9.984E-01 +:TRUST: Step 2.06E+01 Charge 3.43E-03 (e) CTO 2.11E-02 (e) PW 3.75E-02 (e) +:DIRM : MEMORY 4/8 RED 0.25 PRED 0.72 NEXT 0.82 BETA 1.00 +:DIRP : |MSR1|= 1.036E-06 |PRATT|= 1.128E-06 ANGLE= 19.3 DEGREES +:DIRQ : |MSR1|= 7.068E-07 |PRATT|= 6.753E-07 ANGLE= 8.7 DEGREES +:DIRT : |MSR1|= 1.254E-06 |PRATT|= 1.314E-06 ANGLE= 17.2 DEGREES +:MIX : MSE1 REGULARIZATION: 5.98E-04 GREED: 0.80637 Newton 1.00 0.9544 + + CHARGES OF MIXED CHARGE DENSITY +:CTO : INTERSTITIAL CHARGE = 2.048654 +:CPC : INTERSTITIAL CHARGE = 7.299303 +:CTO001: CHARGE SPHERE 1 = 34.951346 + +:NEC03: NUCLEAR AND ELECTRONIC CHARGE 37.00000 37.00000 + +PW CHANGE H K L Current Change Residue +:PTO001: 0 0 0 1.48638164E-02 -1.145E-09 -1.732E-09 +:PTO002: -1 0 0 6.05050286E-02 -1.585E-08 -2.010E-08 +:PTO003: -1 -1 0 9.29077333E-02 -2.070E-09 -9.502E-09 +:PTO004: -1 -1 -1 4.80098645E-02 2.197E-09 -1.899E-09 +:PTO005: -2 0 0 2.79548515E-02 9.739E-10 -1.463E-09 +:PTO006: -2 -1 0 8.63689629E-02 1.055E-08 2.415E-09 +:PTO007: -2 -1 -1 6.64939774E-02 1.430E-08 7.894E-09 +:PTO008: -2 -2 0 1.93439021E-02 7.770E-09 5.869E-09 +:PTO009: -3 0 0 7.28010893E-03 1.832E-09 9.329E-10 +:PTO010: -2 -2 -1 2.90392857E-02 1.670E-08 1.403E-08 +:PTO011: -3 -1 0 2.15123489E-02 1.001E-08 7.524E-09 +:PTO012: -3 -1 -1 1.55377638E-02 1.153E-08 9.929E-09 + +:ENE : ********** TOTAL ENERGY IN Ry = -5962.95870588 + + + ************************************************************ + TOTAL STRESS TENSOR, EQ. (6.187) + ************************************************************ + + + In Ry/Bohr^3 + +:STRESS_RY001: 6.3294144256 0.0000000000 0.0000000000 +:STRESS_RY002: 0.0000000000 6.3294144256 0.0000000000 +:STRESS_RY003: 0.0000000000 0.0000000000 6.3294144256 + + In GPa, 10 Kbar = 1 Gpa + +:STRESS_GPa001: 93108.9547462630 0.0000000000 0.0000000000 +:STRESS_GPa002: 0.0000000000 93108.9547462630 0.0000000000 +:STRESS_GPa003: 0.0000000000 0.0000000000 93108.9547462630 diff --git a/tests/parsers/fixtures/scf123/failed_warning_converg/sumpara.error b/tests/parsers/fixtures/scf123/failed_warning_converg/sumpara.error new file mode 100644 index 0000000..e69de29 diff --git a/tests/parsers/fixtures/scf123/failed_warning_other/_scheduler-stderr.txt b/tests/parsers/fixtures/scf123/failed_warning_other/_scheduler-stderr.txt new file mode 100644 index 0000000..b1add77 --- /dev/null +++ b/tests/parsers/fixtures/scf123/failed_warning_other/_scheduler-stderr.txt @@ -0,0 +1,96 @@ +NN ENDS +NN ENDS +LSTART ENDS +LSTART ENDS +KGEN ENDS +KGEN ENDS +NN ENDS +LSTART ENDS +KGEN ENDS +KGEN ENDS + LAPW0 END + LAPW1 END + LAPW2 END + CORE END + MIXER END + LAPW0 END + LAPW1 END + LAPW2 END + CORE END + MIXER END + LAPW0 END + LAPW1 END + LAPW2 END + CORE END + MIXER END + LAPW0 END + LAPW1 END + LAPW2 END + CORE END + MIXER END + LAPW0 END + LAPW1 END + LAPW2 END + CORE END + MIXER END + LAPW0 END + LAPW1 END + LAPW2 END + CORE END + MIXER END + LAPW0 END + LAPW1 END + LAPW2 END + CORE END + MIXER END + LAPW0 END + LAPW1 END + LAPW2 END + CORE END + MIXER END + LAPW0 END + LAPW1 END + LAPW2 END + CORE END + MIXER END + LAPW0 END + LAPW1 END + LAPW2 END + CORE END + MIXER END +KGEN ENDS + LAPW0 END + LAPW1 END + LAPW2 END + CORE END + MIXER END + LAPW0 END + LAPW1 END + LAPW2 END + CORE END + MIXER END + LAPW0 END + LAPW1 END + LAPW2 END + CORE END + MIXER END + LAPW0 END + LAPW1 END + LAPW2 END + CORE END + MIXER END + LAPW0 END + LAPW1 END + LAPW2 END + CORE END + MIXER END + LAPW0 END + LAPW1 END + LAPW2 END + CORE END + MIXER END + LAPW0 END + LAPW1 END + LAPW2 END + CORE END + MIXER END diff --git a/tests/parsers/fixtures/scf123/failed_warning_other/_scheduler-stdout.txt b/tests/parsers/fixtures/scf123/failed_warning_other/_scheduler-stdout.txt new file mode 100644 index 0000000..e69de29 diff --git a/tests/parsers/fixtures/scf123/failed_warning_other/case.dayfile b/tests/parsers/fixtures/scf123/failed_warning_other/case.dayfile new file mode 100644 index 0000000..0e18dee --- /dev/null +++ b/tests/parsers/fixtures/scf123/failed_warning_other/case.dayfile @@ -0,0 +1,86 @@ + +Calculating case in /psi13/scratch/aiida/scratch-aiida-284083/case +on psi13 with PID 18247 +using WIEN2k_21.1 (Release 12/4/2021) in /area51/WIEN2k_21 + + + start (Tue Mar 29 16:40:41 CEST 2022) with lapw0 (100/99 to go) + + cycle 1 (Tue Mar 29 16:40:41 CEST 2022) (100/99 to go) + +> lapw0 (16:40:42) 4.936u 0.016s 0:05.07 97.4% 0+0k 0+424io 0pf+0w +> lapw1 (16:40:47) 57.530u 6.804s 0:32.29 199.2% 0+0k 0+175248io 0pf+0w +> lapw2 (16:41:19) 9.317u 1.296s 0:05.48 193.4% 0+0k 0+3552io 0pf+0w +> lcore (16:41:25) 0.017u 0.021s 0:00.09 33.3% 0+0k 0+216io 0pf+0w +> mixer (16:41:25) 0.039u 0.019s 0:00.13 30.7% 0+0k 0+664io 0pf+0w +:ENERGY convergence: 0 0.000001 0 +:CHARGE convergence: 0 0.000001 0 +ec cc and fc_conv 0 0 1 + + cycle 2 (Tue Mar 29 16:41:26 CEST 2022) (99/98 to go) + +> lapw0 (16:41:26) 4.700u 0.039s 0:04.90 96.5% 0+0k 0+424io 0pf+0w +> lapw1 (16:41:31) 58.317u 6.463s 0:32.49 199.3% 0+0k 0+175248io 0pf+0w +> lapw2 (16:42:03) 9.510u 1.196s 0:05.61 190.7% 0+0k 0+3552io 0pf+0w +> lcore (16:42:09) 0.017u 0.026s 0:00.09 33.3% 0+0k 0+216io 0pf+0w +> mixer (16:42:09) 0.034u 0.025s 0:00.16 31.2% 0+0k 0+664io 0pf+0w +:ENERGY convergence: 0 0.000001 0 +:CHARGE convergence: 0 0.000001 0 +ec cc and fc_conv 0 0 1 + + cycle 3 (Tue Mar 29 16:42:10 CEST 2022) (98/97 to go) + +> lapw0 (16:42:10) 4.664u 0.044s 0:04.77 98.5% 0+0k 0+424io 0pf+0w +> lapw1 (16:42:15) 58.371u 6.957s 0:32.76 199.3% 0+0k 0+175248io 0pf+0w +> lapw2 (16:42:48) 9.424u 1.152s 0:05.47 193.2% 0+0k 0+3552io 0pf+0w +> lcore (16:42:53) 0.022u 0.019s 0:00.10 30.0% 0+0k 0+216io 0pf+0w +> mixer (16:42:54) 0.033u 0.025s 0:00.16 31.2% 0+0k 0+664io 0pf+0w +:ENERGY convergence: 1 0.000001 .0000000150000000 +:CHARGE convergence: 0 0.000001 .0001041 +ec cc and fc_conv 1 0 1 + + cycle 4 (Tue Mar 29 16:42:54 CEST 2022) (97/96 to go) + +> lapw0 (16:42:54) 4.630u 0.036s 0:04.73 98.5% 0+0k 0+424io 0pf+0w +> lapw1 (16:42:59) 58.021u 6.843s 0:33.08 196.0% 0+0k 0+175232io 0pf+0w +> lapw2 (16:43:32) 9.405u 1.204s 0:05.48 193.4% 0+0k 0+3552io 0pf+0w +> lcore (16:43:38) 0.016u 0.016s 0:00.09 22.2% 0+0k 0+216io 0pf+0w +> mixer (16:43:38) 0.049u 0.018s 0:00.16 31.2% 0+0k 0+664io 0pf+0w +:ENERGY convergence: 1 0.000001 .0000000150000000 +:CHARGE convergence: 0 0.000001 .0000265 +ec cc and fc_conv 1 0 1 + + cycle 5 (Tue Mar 29 16:43:39 CEST 2022) (96/95 to go) + +> lapw0 (16:43:39) 4.588u 0.051s 0:04.71 98.3% 0+0k 0+424io 0pf+0w +> lapw1 (16:43:44) 58.303u 6.639s 0:32.75 198.2% 0+0k 0+175232io 0pf+0w +> lapw2 (16:44:17) 9.416u 1.168s 0:05.48 192.8% 0+0k 0+3552io 0pf+0w +> lcore (16:44:22) 0.020u 0.015s 0:00.10 30.0% 0+0k 0+216io 0pf+0w +> mixer (16:44:23) 0.049u 0.019s 0:00.19 26.3% 0+0k 0+664io 0pf+0w +:ENERGY convergence: 1 0.000001 .0000000050000000 +:CHARGE convergence: 0 0.000001 .0000035 +ec cc and fc_conv 1 0 1 + + cycle 6 (Tue Mar 29 16:44:23 CEST 2022) (95/94 to go) + +> lapw0 (16:44:23) 4.644u 0.051s 0:04.78 98.1% 0+0k 0+424io 0pf+0w +> lapw1 (16:44:28) 57.852u 6.963s 0:32.53 199.2% 0+0k 0+175248io 0pf+0w +> lapw2 (16:45:01) 9.511u 1.248s 0:05.56 193.3% 0+0k 0+3552io 0pf+0w +> lcore (16:45:06) 0.022u 0.026s 0:00.12 33.3% 0+0k 0+216io 0pf+0w +> mixer (16:45:07) 0.037u 0.026s 0:00.18 27.7% 0+0k 0+664io 0pf+0w +:ENERGY convergence: 1 0.000001 .0000000050000000 +:CHARGE convergence: 0 0.000001 .0000051 +ec cc and fc_conv 1 0 1 + + cycle 7 (Tue Mar 29 16:45:07 CEST 2022) (94/93 to go) + +> lapw0 (16:45:07) 4.633u 0.056s 0:04.77 98.1% 0+0k 0+424io 0pf+0w +> lapw1 (16:45:12) 58.302u 7.283s 0:32.91 199.2% 0+0k 0+175240io 0pf+0w +> lapw2 (16:45:45) 9.710u 1.420s 0:05.75 193.5% 0+0k 0+3552io 0pf+0w +> lcore (16:45:51) 0.025u 0.014s 0:00.14 21.4% 0+0k 0+216io 0pf+0w +> mixer (16:45:52) 0.044u 0.022s 0:00.27 22.2% 0+0k 0+664io 0pf+0w +:ENERGY convergence: 1 0.000001 .0000000050000000 +:CHARGE convergence: 1 0.000001 -.0000009 +ec cc and fc_conv 1 1 1 + +> stop diff --git a/tests/parsers/fixtures/scf123/failed_warning_other/case.klist b/tests/parsers/fixtures/scf123/failed_warning_other/case.klist new file mode 100644 index 0000000..f8dcee7 --- /dev/null +++ b/tests/parsers/fixtures/scf123/failed_warning_other/case.klist @@ -0,0 +1,970 @@ + 1 0 0 0 33 1.0 -7.0 1.5 -1 k, div: ( 33 33 33) + 2 0 0 1 33 6.0 + 3 0 0 2 33 6.0 + 4 0 0 3 33 6.0 + 5 0 0 4 33 6.0 + 6 0 0 5 33 6.0 + 7 0 0 6 33 6.0 + 8 0 0 7 33 6.0 + 9 0 0 8 33 6.0 + 10 0 0 9 33 6.0 + 11 0 0 10 33 6.0 + 12 0 0 11 33 6.0 + 13 0 0 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960 14 14 14 33 8.0 + 961 14 14 15 33 24.0 + 962 14 14 16 33 24.0 + 963 14 15 15 33 24.0 + 964 14 15 16 33 48.0 + 965 14 16 16 33 24.0 + 966 15 15 15 33 8.0 + 967 15 15 16 33 24.0 + 968 15 16 16 33 24.0 + 969 16 16 16 33 8.0 +END diff --git a/tests/parsers/fixtures/scf123/failed_warning_other/case.scf0 b/tests/parsers/fixtures/scf123/failed_warning_other/case.scf0 new file mode 100644 index 0000000..0c63ca1 --- /dev/null +++ b/tests/parsers/fixtures/scf123/failed_warning_other/case.scf0 @@ -0,0 +1,41 @@ + Euler-Maclaurian Coulomb + Consistent 3/8+Simpson combinations at start/end + New Mode for Coulomb Integral + Extension of core to zero + LDM version in phi + Fifth-order quadrature in outwin + Lebedev-Laikov Grid in lapw0 + + + --------- +:ITE017: 17. ITERATION + --------- + +:NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL + SUBSTANCE: ASE generated + + LATTICE = P +:POT : POTENTIAL OPTION EX_PBE EC_PBE VX_PBE VC_PBE +:LAT : LATTICE CONSTANTS= 6.16944 6.16944 6.16944 1.571 1.571 1.571 +:VOL : UNIT CELL VOLUME = 234.82116 + MODE OF CALCULATION IS = RELA + NON-SPINPOLARIZED CALCULATION +:IFFT : FFT-parameters: 150 150 150 Factor: 3.00 + + + CONVERGENCE PARAMETER FOR PSEUDOCHARGE: NCON= 9 + MAXIMAL VALUE OF RMT(JATOM)*ABSK(NKK) : RK =58.72192 + + +:VKCOUL : VK-COUL convergence: 0.377E-11 + Lebedev grid of 350 + :rho_min: 2.000000000000000E-008 1.000000000000000E-009 +:VCOUL001 ATOMNUMBER= 1 La1 VCOUL-ZERO = 0.14488E+00 +:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2497755E-03 +:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2497755E-03 +:DEN : DENSITY INTEGRAL = -6517.49838486 (Ry) + ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 + ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 +:VZERO:v0,v0c,v0x -0.73026 0.00000 -0.73026 v5,v5c,v5x -0.73026 0.00000 -0.73026 +:VZERY:v0,v0c,v0x -0.73026 0.00000 -0.73026 v5,v5c,v5x -0.73026 0.00000 -0.73026 +:VZERX:v0,v0c,v0x -6.07384 -4.72753 -1.34631 v5,v5c,v5x 2.31935 2.54159 -0.22225 diff --git a/tests/parsers/fixtures/scf123/failed_warning_other/case.scf1 b/tests/parsers/fixtures/scf123/failed_warning_other/case.scf1 new file mode 100644 index 0000000..9cb7d8d --- /dev/null +++ b/tests/parsers/fixtures/scf123/failed_warning_other/case.scf1 @@ -0,0 +1,34 @@ +:LMAX-WF: 10 Non-Spherical LMAX: 8 + + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 +:e__0001: OVERALL ENERGY PARAMETER IS 0.5425 + OVERALL BASIS SET ON ATOM IS LAPW +:E0_0001: E( 0)= 0.5425 + APW+lo +:E0_0001: E( 0)= -1.6804 E(BOTTOM)= -2.368 E(TOP)= -0.992 4 5 180 + LOCAL ORBITAL +:E1_0001: E( 1)= 0.9425 + APW+lo +:E1_0001: E( 1)= -0.3218 E(BOTTOM)= -1.320 E(TOP)= 0.677 3 4 204 + LOCAL ORBITAL +:E2_0001: E( 2)= 0.5425 E(BOTTOM)= 0.328 E(TOP)= -200.000 2 -1 87 + APW+lo +:E2_0001: E( 2)= 0.5425 + LOCAL ORBITAL(SECDER) +:E3_0001: E( 3)= 0.6121 E(BOTTOM)= 0.612 E(TOP)= -200.000 0 -1 75 + APW+lo +:E3_0001: E( 3)= 0.6121 + LOCAL ORBITAL(SECDER) + + K= 0.000000 0.000000 0.000000 1 +:RKM : MATRIX SIZE 469LOs: 32 RKM=10.97 WEIGHT= 1.00 PGR: + EIGENVALUES ARE: +:EIG00001: -1.6870825 -0.4044680 -0.4044680 -0.4044680 0.5365231 +:EIG00006: 0.6543538 0.6543538 0.8854446 0.8854446 0.8854446 +:EIG00011: 0.9029286 0.9029286 0.9029286 0.9226068 1.2516773 +:EIG00016: 1.2516773 1.2516773 1.6506910 1.6506910 1.6506910 +:EIG00021: 1.8945451 1.9410050 1.9410050 2.1237605 2.1237605 +:EIG00026: 2.1237605 + ******************************************************** + +:KPT : NUMBER OF K-POINTS: 969 diff --git a/tests/parsers/fixtures/scf123/failed_warning_other/case.scf2 b/tests/parsers/fixtures/scf123/failed_warning_other/case.scf2 new file mode 100644 index 0000000..6987991 --- /dev/null +++ b/tests/parsers/fixtures/scf123/failed_warning_other/case.scf2 @@ -0,0 +1,52 @@ + + + TEMP.-SMEARING WITH 0.00450 Ry + -S / Kb = -0.42636657 + -(T*S) = -0.00191865 + Chem Pot = 0.74250067 + Bandranges (emin - emax) and occupancy: +:BAN00001: 1 -1.687083 -1.625913 2.00000000 +:BAN00002: 2 -0.564925 -0.404468 2.00000000 +:BAN00003: 3 -0.538977 -0.387535 2.00000000 +:BAN00004: 4 -0.515805 -0.371688 2.00000000 +:BAN00005: 5 0.536523 0.744460 1.99514593 +:BAN00006: 6 0.654354 0.827298 0.79647734 +:BAN00007: 7 0.654354 0.861339 0.20837672 +:BAN00008: 8 0.800416 0.885445 0.00000001 +:BAN00009: 9 0.846633 0.896882 0.00000000 +:BAN00010: 10 0.869847 0.901805 0.00000000 +:BAN00011: 11 0.889449 0.913766 0.00000000 +:BAN00012: 12 0.902929 0.935089 0.00000000 + Energy to separate low and high energystates: 0.48652 + + +:NOE : NUMBER OF ELECTRONS = 11.000 + +:FER : F E R M I - ENERGY(FERMI-SM.)= 0.7425006744 +:GMA : POTENTIAL AND CHARGE CUT-OFF 25.00 Ry**.5 + +:POS001: ATOM 1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 57.000 La1 + + LMMAX 5 + LM= 0 0 4 0 4 4 6 0 6 4 + +:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.5426 (RMT= 2.3500 ) +:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G +:QTL001: 1.9008 4.8724 0.6565 0.1122 0.0000 0.0000 0.0000 0.2758 0.3824 0.0000 0.0000 0.0000 + Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low +:EPL001: 1.8424 -1.6525 4.8053 -0.4647 0.0060 -0.4902 0.0016 -0.5121 + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi +:EPH001: 0.0584 0.6629 0.0671 0.6784 0.6505 0.6807 0.1106 0.6967 + +:CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 11.000000 + +:SUM : SUM OF EIGENVALUES = -4.099713396 + + + + QTL-B VALUE .EQ. 2.17111 in Band of energy 0.84994 ATOM= 1 L= 3 + Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L + + +:WARN : QTL-B value eq. 2.17 in Band of energy 0.84994 ATOM= 1 L= 3 +:WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new switch) diff --git a/tests/parsers/fixtures/scf123/failed_warning_other/case.scfc b/tests/parsers/fixtures/scf123/failed_warning_other/case.scfc new file mode 100644 index 0000000..30c8f17 --- /dev/null +++ b/tests/parsers/fixtures/scf123/failed_warning_other/case.scfc @@ -0,0 +1,23 @@ + + 1.ATOM La1 14 CORE STATES +:1S 001: 1S -2844.627001720 Ry +:2S 001: 2S -451.603818753 Ry +:2PP001: 2P* -425.818912697 Ry +:2P 001: 2P -395.453244105 Ry +:3S 001: 3S -95.609541148 Ry +:3PP001: 3P* -84.743588948 Ry +:3P 001: 3P -78.825142553 Ry +:3DD001: 3D* -59.802722109 Ry +:3D 001: 3D -58.536589383 Ry +:4S 001: 4S -18.316668426 Ry +:4PP001: 4P* -14.319803149 Ry +:4P 001: 4P -13.062022035 Ry +:4DD001: 4D* -6.512957786 Ry +:4D 001: 4D -6.294780679 Ry + + TOTAL CORE CORRECTION STRESS TENSOR in Ry/Bohr^3, EQ. (6.48) + ************************************************************ +:STR_CORE001: 49.6289032860 0.0000000000 0.0000000000 +:STR_CORE002: 0.0000000000 49.6289032860 0.0000000000 +:STR_CORE003: 0.0000000000 0.0000000000 49.6289032860 + ************************************************************ diff --git a/tests/parsers/fixtures/scf123/failed_warning_other/case.scfm b/tests/parsers/fixtures/scf123/failed_warning_other/case.scfm new file mode 100644 index 0000000..ddb2eb6 --- /dev/null +++ b/tests/parsers/fixtures/scf123/failed_warning_other/case.scfm @@ -0,0 +1,117 @@ +:CINT001 Core Integral Atom 1 45.99747091 + + DENSITY AT NUCLEUS + JATOM VALENCE SEMI-CORE CORE TOTAL +:RTO001: 1 494.986525 0.000000 537553.928358 538048.914883 + + CHARGES OF NEW CHARGE DENSITY +:NTO : INTERSTITIAL CHARGE = 3.457388 +:NPC : INTERSTITIAL CHARGE = 9.913784 +:NTO001: CHARGE SPHERE 1 = 53.540083 + +:NEC01: NUCLEAR AND ELECTRONIC CHARGE 57.00000 56.99747 + + CHARGES OF OLD CHARGE DENSITY +:OTO : INTERSTITIAL CHARGE = 3.459917 +:OPC : INTERSTITIAL CHARGE = 9.921036 +:OTO001: CHARGE SPHERE 1 = 53.540083 + +:NEC02: NUCLEAR AND ELECTRONIC CHARGE 57.00000 57.00000 + + CONVERGENCE TEST +:DTO001: DIFFERENCE IN SPHERE 1 = 0.0000001 + +:DIS : CHARGE DISTANCE ( 0.0000001 for atom 1 spin 1) 0.0000001 + +****************************************************** +* MULTISECANT MIXING VER9 RELEASE 10.8.3 * +* Standard Mode with step bound * +* Multisecant MSR1 Algorithm * +* Regularization 2.000E-04 * +* Minimum Greed 1.000E-03 * +* Max Number of Memory Steps 8 * +****************************************************** + + +:FULLRMS/Atom 0.0000001922 +:PLANE: PW /ATOM 5.98926 DISTAN 1.47E-07 % 2.46E-06 +:CHARG: CLM/ATOM 916.04649 DISTAN 1.24E-07 % 1.35E-08 + +Step History + Dmix Dmixt Red Pred Step Lambda MagAbs Beta + 1 2.0315E-01 3.5000E-02 9.69E-01 1.00E+00 3.00E+00 1.00E+00 2.40E-05 1.00E+00 + 2 2.0315E-01 2.5000E-02 9.69E-01 1.00E+00 3.00E+00 1.00E+00 2.40E-05 1.00E+00 + 3 2.0315E-01 2.0315E-01 3.30E-01 4.75E-01 3.00E+00 1.00E+00 1.99E-03 1.00E+00 + 4 3.3859E-01 3.3859E-01 3.80E-01 9.67E-01 2.64E+00 1.18E+00 5.79E-04 1.00E+00 + 5 5.6432E-01 5.6432E-01 2.51E-01 5.58E-01 3.71E+00 1.09E+00 3.09E-04 1.00E+00 + 6 9.4053E-01 9.4053E-01 3.70E-01 3.44E-01 8.46E+00 1.06E+00 1.77E-04 1.00E+00 + 7 7.4609E-01 7.4609E-01 -1.00E+00 6.11E-02 1.40E+01 1.04E+00 1.09E-04 1.00E+00 +: Number of Memory Steps 6 Skipping 0 + +:PREDicted Charge, CTotal, PW Trust 2.27E-06 2.27E-06 1.04E-06 +:PREDicted DMix, Beta, BLim 1.89E+01 9.97E-01 9.97E+00 + +Eigenvalues, unscaled except for SY+YY with Slambda= 1.06697 Ylambda= 1.00000 + # SY Real SY Imag SS YY SY+YY Real SY+YY Imag + 1 1.64522E+00 0.00000E+00 1.76056E+00 1.66855E+00 3.41024E+00 0.00000E+00 + 2 8.74189E-01 0.00000E+00 6.81712E-01 1.27939E+00 2.19664E+00 0.00000E+00 + 3 1.28304E-01 0.00000E+00 6.44928E-02 2.19500E-01 3.85674E-01 0.00000E+00 + 4 8.54628E-11 0.00000E+00 2.23019E-03 3.18382E-03 6.02800E-03 0.00000E+00 + 5 5.94844E-04 0.00000E+00 4.53864E-04 7.83768E-04 1.41617E-03 0.00000E+00 + 6 2.74385E-03 0.00000E+00 1.64829E-11 4.43154E-10 5.33140E-10 0.00000E+00 + +: Singular value 3.435E+00 Weight 1.000E+00 Projection -6.890E-08 +: Singular value 2.185E+00 Weight 1.000E+00 Projection 1.417E-07 +: Singular value 3.849E-01 Weight 1.000E+00 Projection 3.996E-08 +: Singular value 6.027E-03 Weight 9.872E-01 Projection -5.066E-07 +: Singular value 1.416E-03 Weight 8.095E-01 Projection -3.115E-07 +: Singular value 5.331E-10 Weight 6.022E-13 Projection -2.885E-16 +:RANK : ACTIVE 4.80/6 = 79.94 % ; YY RANK 4.52/6 = 75.35 % +:DLIM : Beta Active 9.975E-01 +:TRUST: Step 1.00E+02 Charge 1.98E-03 (e) CTO 1.19E-02 (e) PW 2.81E-02 (e) +:DIRM : MEMORY 6/8 RED 0.02 PRED 0.06 NEXT 0.24 BETA 1.00 +:DIRP : |MSR1|= 1.240E-07 |PRATT|= 1.471E-07 ANGLE= 5.4 DEGREES +:DIRQ : |MSR1|= 7.960E-08 |PRATT|= 1.238E-07 ANGLE= 29.4 DEGREES +:DIRT : |MSR1|= 1.474E-07 |PRATT|= 1.922E-07 ANGLE= 19.3 DEGREES +:MIX : MSR1 REGULARIZATION: 6.87E-04 GREED: 1.00000 Newton 1.00 0.7665 + + CHARGES OF MIXED CHARGE DENSITY +:CTO : INTERSTITIAL CHARGE = 3.459917 +:CPC : INTERSTITIAL CHARGE = 9.921036 +:CTO001: CHARGE SPHERE 1 = 53.540083 + +:NEC03: NUCLEAR AND ELECTRONIC CHARGE 57.00000 57.00000 + +PW CHANGE H K L Current Change Residue +:PTO001: 0 0 0 5.69835894E-02 -1.873E-10 -9.524E-11 +:PTO002: -1 0 0 1.63810793E-01 -2.453E-09 -3.169E-09 +:PTO003: -1 -1 0 1.94367518E-01 -3.284E-09 -4.251E-09 +:PTO004: -1 -1 -1 7.69167955E-02 -3.415E-09 -3.812E-09 +:PTO005: -2 0 0 3.51793873E-02 -9.089E-10 -1.196E-09 +:PTO006: -2 -1 0 7.65344467E-02 -3.894E-09 -4.613E-09 +:PTO007: -2 -1 -1 3.73436213E-02 -4.205E-09 -4.586E-09 +:PTO008: -2 -2 0 6.81395831E-04 -7.242E-10 -7.931E-10 +:PTO009: -3 0 0 -8.23509758E-04 -4.426E-10 -4.568E-10 +:PTO010: -2 -2 -1 -7.06356521E-03 -1.239E-09 -1.265E-09 +:PTO011: -3 -1 0 -8.73211591E-03 -1.329E-09 -1.311E-09 +:PTO012: -3 -1 -1 -1.13265206E-02 -8.698E-10 -8.121E-10 + +:ENE : *WARNING** TOTAL ENERGY IN Ry = -16995.28934266 + + + ************************************************************ + TOTAL STRESS TENSOR, EQ. (6.187) + ************************************************************ + + + In Ry/Bohr^3 + +:STRESS_RY001: 49.6289032860 0.0000000000 0.0000000000 +:STRESS_RY002: 0.0000000000 49.6289032860 0.0000000000 +:STRESS_RY003: 0.0000000000 0.0000000000 49.6289032860 + + In GPa, 10 Kbar = 1 Gpa + +:STRESS_GPa001: 730066.7959856017 0.0000000000 0.0000000000 +:STRESS_GPa002: 0.0000000000 730066.7959856017 0.0000000000 +:STRESS_GPa003: 0.0000000000 0.0000000000 730066.7959856017 diff --git a/tests/parsers/fixtures/scf123/failed_warning_other/case.struct b/tests/parsers/fixtures/scf123/failed_warning_other/case.struct new file mode 100644 index 0000000..7cb339b --- /dev/null +++ b/tests/parsers/fixtures/scf123/failed_warning_other/case.struct @@ -0,0 +1,205 @@ +ASE generated +P LATTICE,NONEQUIV.ATOMS: 1 221 Pm-3m +MODE OF CALC=RELA + 6.169440 6.169440 6.169440 90.000000 90.000000 90.000000 +ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000 + MULT= 1 ISPLIT= 2 +La1 NPT= 781 R0=0.00001000 RMT= 2.35000 Z: 57. +LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 + 0.0000000 1.0000000 0.0000000 + 0.0000000 0.0000000 1.0000000 + 48 NUMBER OF SYMMETRY OPERATIONS + 1 0 0 0.00000000 + 0 1 0 0.00000000 + 0 0 1 0.00000000 + 1 +-1 0 0 0.00000000 + 0-1 0 0.00000000 + 0 0 1 0.00000000 + 2 +-1 0 0 0.00000000 + 0 1 0 0.00000000 + 0 0-1 0.00000000 + 3 + 1 0 0 0.00000000 + 0-1 0 0.00000000 + 0 0-1 0.00000000 + 4 + 0 0 1 0.00000000 + 1 0 0 0.00000000 + 0 1 0 0.00000000 + 5 + 0 0 1 0.00000000 +-1 0 0 0.00000000 + 0-1 0 0.00000000 + 6 + 0 0-1 0.00000000 +-1 0 0 0.00000000 + 0 1 0 0.00000000 + 7 + 0 0-1 0.00000000 + 1 0 0 0.00000000 + 0-1 0 0.00000000 + 8 + 0 1 0 0.00000000 + 0 0 1 0.00000000 + 1 0 0 0.00000000 + 9 + 0-1 0 0.00000000 + 0 0 1 0.00000000 +-1 0 0 0.00000000 + 10 + 0 1 0 0.00000000 + 0 0-1 0.00000000 +-1 0 0 0.00000000 + 11 + 0-1 0 0.00000000 + 0 0-1 0.00000000 + 1 0 0 0.00000000 + 12 + 0 1 0 0.00000000 + 1 0 0 0.00000000 + 0 0-1 0.00000000 + 13 + 0-1 0 0.00000000 +-1 0 0 0.00000000 + 0 0-1 0.00000000 + 14 + 0 1 0 0.00000000 +-1 0 0 0.00000000 + 0 0 1 0.00000000 + 15 + 0-1 0 0.00000000 + 1 0 0 0.00000000 + 0 0 1 0.00000000 + 16 + 1 0 0 0.00000000 + 0 0 1 0.00000000 + 0-1 0 0.00000000 + 17 +-1 0 0 0.00000000 + 0 0 1 0.00000000 + 0 1 0 0.00000000 + 18 +-1 0 0 0.00000000 + 0 0-1 0.00000000 + 0-1 0 0.00000000 + 19 + 1 0 0 0.00000000 + 0 0-1 0.00000000 + 0 1 0 0.00000000 + 20 + 0 0 1 0.00000000 + 0 1 0 0.00000000 +-1 0 0 0.00000000 + 21 + 0 0 1 0.00000000 + 0-1 0 0.00000000 + 1 0 0 0.00000000 + 22 + 0 0-1 0.00000000 + 0 1 0 0.00000000 + 1 0 0 0.00000000 + 23 + 0 0-1 0.00000000 + 0-1 0 0.00000000 +-1 0 0 0.00000000 + 24 +-1 0 0 0.00000000 + 0-1 0 0.00000000 + 0 0-1 0.00000000 + 25 + 1 0 0 0.00000000 + 0 1 0 0.00000000 + 0 0-1 0.00000000 + 26 + 1 0 0 0.00000000 + 0-1 0 0.00000000 + 0 0 1 0.00000000 + 27 +-1 0 0 0.00000000 + 0 1 0 0.00000000 + 0 0 1 0.00000000 + 28 + 0 0-1 0.00000000 +-1 0 0 0.00000000 + 0-1 0 0.00000000 + 29 + 0 0-1 0.00000000 + 1 0 0 0.00000000 + 0 1 0 0.00000000 + 30 + 0 0 1 0.00000000 + 1 0 0 0.00000000 + 0-1 0 0.00000000 + 31 + 0 0 1 0.00000000 +-1 0 0 0.00000000 + 0 1 0 0.00000000 + 32 + 0-1 0 0.00000000 + 0 0-1 0.00000000 +-1 0 0 0.00000000 + 33 + 0 1 0 0.00000000 + 0 0-1 0.00000000 + 1 0 0 0.00000000 + 34 + 0-1 0 0.00000000 + 0 0 1 0.00000000 + 1 0 0 0.00000000 + 35 + 0 1 0 0.00000000 + 0 0 1 0.00000000 +-1 0 0 0.00000000 + 36 + 0-1 0 0.00000000 +-1 0 0 0.00000000 + 0 0 1 0.00000000 + 37 + 0 1 0 0.00000000 + 1 0 0 0.00000000 + 0 0 1 0.00000000 + 38 + 0-1 0 0.00000000 + 1 0 0 0.00000000 + 0 0-1 0.00000000 + 39 + 0 1 0 0.00000000 +-1 0 0 0.00000000 + 0 0-1 0.00000000 + 40 +-1 0 0 0.00000000 + 0 0-1 0.00000000 + 0 1 0 0.00000000 + 41 + 1 0 0 0.00000000 + 0 0-1 0.00000000 + 0-1 0 0.00000000 + 42 + 1 0 0 0.00000000 + 0 0 1 0.00000000 + 0 1 0 0.00000000 + 43 +-1 0 0 0.00000000 + 0 0 1 0.00000000 + 0-1 0 0.00000000 + 44 + 0 0-1 0.00000000 + 0-1 0 0.00000000 + 1 0 0 0.00000000 + 45 + 0 0-1 0.00000000 + 0 1 0 0.00000000 +-1 0 0 0.00000000 + 46 + 0 0 1 0.00000000 + 0-1 0 0.00000000 +-1 0 0 0.00000000 + 47 + 0 0 1 0.00000000 + 0 1 0 0.00000000 + 1 0 0 0.00000000 + 48 +Precise positions + 0.000000000000000 0.000000000000000 0.000000000000000 diff --git a/tests/parsers/fixtures/scf123/failed_warning_other/dstart.error b/tests/parsers/fixtures/scf123/failed_warning_other/dstart.error new file mode 100644 index 0000000..e69de29 diff --git a/tests/parsers/fixtures/scf123/failed_warning_other/lapw0.error b/tests/parsers/fixtures/scf123/failed_warning_other/lapw0.error new file mode 100644 index 0000000..e69de29 diff --git a/tests/parsers/fixtures/scf123/failed_warning_other/lapw1.error b/tests/parsers/fixtures/scf123/failed_warning_other/lapw1.error new file mode 100644 index 0000000..e69de29 diff --git a/tests/parsers/fixtures/scf123/failed_warning_other/lapw2.error b/tests/parsers/fixtures/scf123/failed_warning_other/lapw2.error new file mode 100644 index 0000000..e69de29 diff --git a/tests/parsers/fixtures/scf123/failed_warning_other/lcore.error b/tests/parsers/fixtures/scf123/failed_warning_other/lcore.error new file mode 100644 index 0000000..e69de29 diff --git a/tests/parsers/fixtures/scf123/failed_warning_other/mixer.error b/tests/parsers/fixtures/scf123/failed_warning_other/mixer.error new file mode 100644 index 0000000..e69de29 diff --git a/tests/parsers/fixtures/scf123/failed_warning_other/prec3.dayfile b/tests/parsers/fixtures/scf123/failed_warning_other/prec3.dayfile new file mode 100644 index 0000000..aec5920 --- /dev/null +++ b/tests/parsers/fixtures/scf123/failed_warning_other/prec3.dayfile @@ -0,0 +1,122 @@ + +Calculating case in /psi13/scratch/aiida/scratch-aiida-284083/case +on psi13 with PID 15386 +using WIEN2k_21.1 (Release 12/4/2021) in /area51/WIEN2k_21 + + + start (Tue Mar 29 16:37:42 CEST 2022) with lapw0 (100/99 to go) + + cycle 1 (Tue Mar 29 16:37:42 CEST 2022) (100/99 to go) + +> lapw0 (16:37:42) 4.550u 0.059s 0:04.70 97.8% 0+0k 0+344io 0pf+0w +> lapw1 (16:37:47) 16.901u 2.192s 0:09.63 198.2% 0+0k 0+48192io 0pf+0w +> lapw2 (16:37:57) 2.915u 0.388s 0:01.80 182.7% 0+0k 0+1376io 0pf+0w +> lcore (16:37:59) 0.027u 0.011s 0:00.09 33.3% 0+0k 0+216io 0pf+0w +> mixer (16:37:59) INFO: K-LIST in CLMSUM changed in MIXER + Not zero search 292 + Note: k-list has changed +0.036u 0.016s 0:00.12 33.3% 0+0k 0+680io 0pf+0w +:ENERGY convergence: 0 0.000001 0 +:CHARGE convergence: 0 0.000001 0 +ec cc and fc_conv 0 0 1 + + cycle 2 (Tue Mar 29 16:38:00 CEST 2022) (99/98 to go) + +> lapw0 (16:38:00) 4.654u 0.035s 0:04.77 98.1% 0+0k 0+424io 0pf+0w +> lapw1 (16:38:05) 17.197u 2.203s 0:09.80 197.8% 0+0k 0+50736io 0pf+0w +> lapw2 (16:38:15) 3.028u 0.384s 0:01.89 179.8% 0+0k 0+1424io 0pf+0w +> lcore (16:38:17) 0.035u 0.004s 0:00.15 20.0% 0+0k 0+216io 0pf+0w +> mixer (16:38:17) 0.030u 0.026s 0:00.20 25.0% 0+0k 0+664io 0pf+0w +:ENERGY convergence: 0 0.000001 0 +:CHARGE convergence: 0 0.000001 0 +ec cc and fc_conv 0 0 1 + + cycle 3 (Tue Mar 29 16:38:18 CEST 2022) (98/97 to go) + +> lapw0 (16:38:18) 4.933u 0.067s 0:05.08 98.2% 0+0k 0+424io 0pf+0w +> lapw1 (16:38:23) 17.329u 2.301s 0:09.92 197.7% 0+0k 0+51672io 0pf+0w +> lapw2 (16:38:33) 2.943u 0.364s 0:01.80 183.3% 0+0k 0+1440io 0pf+0w +> lcore (16:38:35) 0.040u 0.013s 0:00.11 45.4% 0+0k 0+216io 0pf+0w +> mixer (16:38:35) 0.035u 0.022s 0:00.17 29.4% 0+0k 0+664io 0pf+0w +:ENERGY convergence: 0 0.000001 .0001184700000000 +:CHARGE convergence: 0 0.000001 .1101664 +ec cc and fc_conv 0 0 1 + + cycle 4 (Tue Mar 29 16:38:36 CEST 2022) (97/96 to go) + +> lapw0 (16:38:36) 4.609u 0.032s 0:04.79 96.6% 0+0k 0+424io 0pf+0w +> lapw1 (16:38:41) 17.202u 2.192s 0:09.83 197.2% 0+0k 0+51848io 0pf+0w +> lapw2 (16:38:51) 3.022u 0.300s 0:01.82 182.4% 0+0k 0+1440io 0pf+0w +> lcore (16:38:53) 0.019u 0.023s 0:00.10 30.0% 0+0k 0+216io 0pf+0w +> mixer (16:38:53) 0.045u 0.022s 0:00.17 35.2% 0+0k 0+664io 0pf+0w +:ENERGY convergence: 0 0.000001 .0002386550000000 +:CHARGE convergence: 0 0.000001 .0492042 +ec cc and fc_conv 0 0 1 + + cycle 5 (Tue Mar 29 16:38:53 CEST 2022) (96/95 to go) + +> lapw0 (16:38:53) 4.642u 0.036s 0:04.75 98.3% 0+0k 0+424io 0pf+0w +> lapw1 (16:38:58) 17.377u 2.203s 0:09.89 197.8% 0+0k 0+51960io 0pf+0w +> lapw2 (16:39:08) 3.047u 0.340s 0:01.85 182.7% 0+0k 0+1448io 0pf+0w +> lcore (16:39:10) 0.025u 0.016s 0:00.11 27.2% 0+0k 0+216io 0pf+0w +> mixer (16:39:11) 0.034u 0.021s 0:00.20 25.0% 0+0k 0+664io 0pf+0w +:ENERGY convergence: 0 0.000001 .0002739250000000 +:CHARGE convergence: 0 0.000001 .0093380 +ec cc and fc_conv 0 0 1 + + cycle 6 (Tue Mar 29 16:39:11 CEST 2022) (95/94 to go) + +> lapw0 (16:39:11) 4.917u 0.031s 0:05.01 98.6% 0+0k 0+424io 0pf+0w +> lapw1 (16:39:16) 17.294u 2.297s 0:09.91 197.5% 0+0k 0+52088io 0pf+0w +> lapw2 (16:39:26) 3.002u 0.380s 0:01.85 182.7% 0+0k 0+1448io 0pf+0w +> lcore (16:39:29) 0.022u 0.009s 0:00.08 25.0% 0+0k 0+216io 0pf+0w +> mixer (16:39:29) 0.044u 0.020s 0:00.16 37.5% 0+0k 0+664io 0pf+0w +:ENERGY convergence: 0 0.000001 .0001018900000000 +:CHARGE convergence: 0 0.000001 .0012743 +ec cc and fc_conv 0 0 1 + + cycle 7 (Tue Mar 29 16:39:29 CEST 2022) (94/93 to go) + +> lapw0 (16:39:29) 4.618u 0.044s 0:04.75 97.8% 0+0k 0+424io 0pf+0w +> lapw1 (16:39:34) 17.395u 2.280s 0:09.93 198.0% 0+0k 0+52104io 0pf+0w +> lapw2 (16:39:44) 2.954u 0.376s 0:01.82 182.4% 0+0k 0+1448io 0pf+0w +> lcore (16:39:46) 0.030u 0.012s 0:00.12 33.3% 0+0k 0+216io 0pf+0w +> mixer (16:39:47) 0.052u 0.020s 0:00.18 38.8% 0+0k 0+664io 0pf+0w +:ENERGY convergence: 0 0.000001 .0000038400000000 +:CHARGE convergence: 0 0.000001 .0003710 +ec cc and fc_conv 0 0 1 + + cycle 8 (Tue Mar 29 16:39:47 CEST 2022) (93/92 to go) + +> lapw0 (16:39:47) 4.744u 0.031s 0:04.85 98.3% 0+0k 0+424io 0pf+0w +> lapw1 (16:39:52) 17.452u 2.154s 0:09.90 197.9% 0+0k 0+52112io 0pf+0w +> lapw2 (16:40:02) 2.967u 0.400s 0:01.83 183.6% 0+0k 0+1448io 0pf+0w +> lcore (16:40:04) 0.024u 0.020s 0:00.10 40.0% 0+0k 0+216io 0pf+0w +> mixer (16:40:05) 0.026u 0.026s 0:00.17 23.5% 0+0k 0+664io 0pf+0w +:ENERGY convergence: 1 0.000001 .0000002100000000 +:CHARGE convergence: 0 0.000001 .0000306 +ec cc and fc_conv 1 0 1 + + cycle 9 (Tue Mar 29 16:40:05 CEST 2022) (92/91 to go) + +> lapw0 (16:40:05) 4.773u 0.043s 0:04.89 98.3% 0+0k 0+424io 0pf+0w +> lapw1 (16:40:10) 17.087u 2.256s 0:09.78 197.6% 0+0k 0+52120io 0pf+0w +> lapw2 (16:40:20) 3.020u 0.361s 0:01.86 181.7% 0+0k 0+1448io 0pf+0w +> lcore (16:40:22) 0.019u 0.014s 0:00.17 11.7% 0+0k 0+216io 0pf+0w +> mixer (16:40:22) 0.060u 0.020s 0:00.20 40.0% 0+0k 0+664io 0pf+0w +:ENERGY convergence: 1 0.000001 .0000000150000000 +:CHARGE convergence: 0 0.000001 .0000005 +ec cc and fc_conv 1 0 1 + + cycle 10 (Tue Mar 29 16:40:23 CEST 2022) (91/90 to go) + +> lapw0 (16:40:23) 4.587u 0.055s 0:04.76 97.2% 0+0k 0+424io 0pf+0w +> lapw1 (16:40:28) 17.547u 2.035s 0:09.89 197.8% 0+0k 0+52120io 0pf+0w +> lapw2 (16:40:38) 2.932u 0.404s 0:01.82 182.9% 0+0k 0+1448io 0pf+0w +> lcore (16:40:40) 0.020u 0.023s 0:00.09 44.4% 0+0k 0+216io 0pf+0w +> mixer (16:40:40) 0.047u 0.027s 0:00.14 42.8% 0+0k 0+664io 0pf+0w +:ENERGY convergence: 1 0.000001 .0000000050000000 +:CHARGE convergence: 1 0.000001 -.0000007 +ec cc and fc_conv 1 1 1 + +> stop diff --git a/tests/parsers/fixtures/scf123/failed_warning_other/prec3.klist b/tests/parsers/fixtures/scf123/failed_warning_other/prec3.klist new file mode 100644 index 0000000..5dfa9f7 --- /dev/null +++ b/tests/parsers/fixtures/scf123/failed_warning_other/prec3.klist @@ -0,0 +1,287 @@ + 1 0 0 0 20 1.0 -7.0 1.5 -1 k, div: ( 20 20 20) + 2 0 0 1 20 6.0 + 3 0 0 2 20 6.0 + 4 0 0 3 20 6.0 + 5 0 0 4 20 6.0 + 6 0 0 5 20 6.0 + 7 0 0 6 20 6.0 + 8 0 0 7 20 6.0 + 9 0 0 8 20 6.0 + 10 0 0 9 20 6.0 + 11 0 0 10 20 3.0 + 12 0 1 1 20 12.0 + 13 0 1 2 20 24.0 + 14 0 1 3 20 24.0 + 15 0 1 4 20 24.0 + 16 0 1 5 20 24.0 + 17 0 1 6 20 24.0 + 18 0 1 7 20 24.0 + 19 0 1 8 20 24.0 + 20 0 1 9 20 24.0 + 21 0 1 10 20 12.0 + 22 0 2 2 20 12.0 + 23 0 2 3 20 24.0 + 24 0 2 4 20 24.0 + 25 0 2 5 20 24.0 + 26 0 2 6 20 24.0 + 27 0 2 7 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24.0 + 279 8 8 10 20 12.0 + 280 8 9 9 20 24.0 + 281 8 9 10 20 24.0 + 282 8 10 10 20 6.0 + 283 9 9 9 20 8.0 + 284 9 9 10 20 12.0 + 285 9 10 10 20 6.0 + 286 10 10 10 20 1.0 +END diff --git a/tests/parsers/fixtures/scf123/failed_warning_other/prec3.scf0 b/tests/parsers/fixtures/scf123/failed_warning_other/prec3.scf0 new file mode 100644 index 0000000..f3cf4b6 --- /dev/null +++ b/tests/parsers/fixtures/scf123/failed_warning_other/prec3.scf0 @@ -0,0 +1,41 @@ + Euler-Maclaurian Coulomb + Consistent 3/8+Simpson combinations at start/end + New Mode for Coulomb Integral + Extension of core to zero + LDM version in phi + Fifth-order quadrature in outwin + Lebedev-Laikov Grid in lapw0 + + + --------- +:ITE010: 10. ITERATION + --------- + +:NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL + SUBSTANCE: ASE generated + + LATTICE = P +:POT : POTENTIAL OPTION EX_PBE EC_PBE VX_PBE VC_PBE +:LAT : LATTICE CONSTANTS= 6.16944 6.16944 6.16944 1.571 1.571 1.571 +:VOL : UNIT CELL VOLUME = 234.82116 + MODE OF CALCULATION IS = RELA + NON-SPINPOLARIZED CALCULATION +:IFFT : FFT-parameters: 150 150 150 Factor: 3.00 + + + CONVERGENCE PARAMETER FOR PSEUDOCHARGE: NCON= 9 + MAXIMAL VALUE OF RMT(JATOM)*ABSK(NKK) : RK =58.72192 + + +:VKCOUL : VK-COUL convergence: 0.379E-11 + Lebedev grid of 350 + :rho_min: 2.000000000000000E-008 1.000000000000000E-009 +:VCOUL001 ATOMNUMBER= 1 La1 VCOUL-ZERO = 0.14488E+00 +:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2512039E-03 +:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2512039E-03 +:DEN : DENSITY INTEGRAL = -6517.50339143 (Ry) + ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 + ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 +:VZERO:v0,v0c,v0x -0.73026 0.00000 -0.73026 v5,v5c,v5x -0.73026 0.00000 -0.73026 +:VZERY:v0,v0c,v0x -0.73026 0.00000 -0.73026 v5,v5c,v5x -0.73026 0.00000 -0.73026 +:VZERX:v0,v0c,v0x -6.07372 -4.72740 -1.34633 v5,v5c,v5x 2.31930 2.54159 -0.22229 diff --git a/tests/parsers/fixtures/scf123/failed_warning_other/prec3.scf1 b/tests/parsers/fixtures/scf123/failed_warning_other/prec3.scf1 new file mode 100644 index 0000000..e8c06d9 --- /dev/null +++ b/tests/parsers/fixtures/scf123/failed_warning_other/prec3.scf1 @@ -0,0 +1,34 @@ +:LMAX-WF: 10 Non-Spherical LMAX: 8 + + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 +:e__0001: OVERALL ENERGY PARAMETER IS 0.5425 + OVERALL BASIS SET ON ATOM IS LAPW +:E0_0001: E( 0)= 0.5425 + APW+lo +:E0_0001: E( 0)= -1.6804 E(BOTTOM)= -2.368 E(TOP)= -0.992 4 5 188 + LOCAL ORBITAL +:E1_0001: E( 1)= 0.9425 + APW+lo +:E1_0001: E( 1)= -0.3218 E(BOTTOM)= -1.320 E(TOP)= 0.677 3 4 202 + LOCAL ORBITAL +:E2_0001: E( 2)= 0.5425 E(BOTTOM)= 0.328 E(TOP)= -200.000 2 -1 81 + APW+lo +:E2_0001: E( 2)= 0.5425 + LOCAL ORBITAL(SECDER) +:E3_0001: E( 3)= 0.6121 E(BOTTOM)= 0.612 E(TOP)= -200.000 0 -1 76 + APW+lo +:E3_0001: E( 3)= 0.6121 + LOCAL ORBITAL(SECDER) + + K= 0.000000 0.000000 0.000000 1 +:RKM : MATRIX SIZE 469LOs: 32 RKM=10.97 WEIGHT= 1.00 PGR: + EIGENVALUES ARE: +:EIG00001: -1.6870491 -0.4044422 -0.4044422 -0.4044422 0.5365196 +:EIG00006: 0.6543549 0.6543549 0.8855098 0.8855098 0.8855098 +:EIG00011: 0.9029976 0.9029976 0.9029976 0.9226723 1.2516903 +:EIG00016: 1.2516903 1.2516903 1.6506958 1.6506958 1.6506958 +:EIG00021: 1.8945259 1.9410032 1.9410032 2.1237750 2.1237750 +:EIG00026: 2.1237750 + ******************************************************** + +:KPT : NUMBER OF K-POINTS: 286 diff --git a/tests/parsers/fixtures/scf123/failed_warning_other/prec3.scf2 b/tests/parsers/fixtures/scf123/failed_warning_other/prec3.scf2 new file mode 100644 index 0000000..70d9e0c --- /dev/null +++ b/tests/parsers/fixtures/scf123/failed_warning_other/prec3.scf2 @@ -0,0 +1,52 @@ + + + TEMP.-SMEARING WITH 0.00450 Ry + -S / Kb = -0.42500592 + -(T*S) = -0.00191253 + Chem Pot = 0.74251689 + Bandranges (emin - emax) and occupancy: +:BAN00001: 1 -1.687049 -1.625735 2.00000000 +:BAN00002: 2 -0.565213 -0.404442 2.00000000 +:BAN00003: 3 -0.539207 -0.387469 2.00000000 +:BAN00004: 4 -0.515970 -0.371586 2.00000000 +:BAN00005: 5 0.536520 0.747651 1.99514095 +:BAN00006: 6 0.653917 0.821381 0.79543436 +:BAN00007: 7 0.653917 0.859921 0.20942468 +:BAN00008: 8 0.799998 0.885510 0.00000001 +:BAN00009: 9 0.849339 0.897141 0.00000000 +:BAN00010: 10 0.870242 0.901998 0.00000000 +:BAN00011: 11 0.889108 0.913722 0.00000000 +:BAN00012: 12 0.902998 0.935794 0.00000000 + Energy to separate low and high energystates: 0.48652 + + +:NOE : NUMBER OF ELECTRONS = 11.000 + +:FER : F E R M I - ENERGY(FERMI-SM.)= 0.7425168929 +:GMA : POTENTIAL AND CHARGE CUT-OFF 25.00 Ry**.5 + +:POS001: ATOM 1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 57.000 La1 + + LMMAX 5 + LM= 0 0 4 0 4 4 6 0 6 4 + +:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.5427 (RMT= 2.3500 ) +:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G +:QTL001: 1.9008 4.8724 0.6564 0.1124 0.0000 0.0000 0.0000 0.2760 0.3820 0.0000 0.0000 0.0000 + Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low +:EPL001: 1.8424 -1.6524 4.8053 -0.4647 0.0060 -0.4902 0.0016 -0.5121 + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi +:EPH001: 0.0584 0.6629 0.0671 0.6784 0.6504 0.6807 0.1109 0.6969 + +:CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 11.000000 + +:SUM : SUM OF EIGENVALUES = -4.099505275 + + + + QTL-B VALUE .EQ. 2.26690 in Band of energy 0.85622 ATOM= 1 L= 3 + Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L + + +:WARN : QTL-B value eq. 2.27 in Band of energy 0.85622 ATOM= 1 L= 3 +:WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new switch) diff --git a/tests/parsers/fixtures/scf123/failed_warning_other/prec3.scfc b/tests/parsers/fixtures/scf123/failed_warning_other/prec3.scfc new file mode 100644 index 0000000..1291f93 --- /dev/null +++ b/tests/parsers/fixtures/scf123/failed_warning_other/prec3.scfc @@ -0,0 +1,23 @@ + + 1.ATOM La1 14 CORE STATES +:1S 001: 1S -2844.626916491 Ry +:2S 001: 2S -451.603722440 Ry +:2PP001: 2P* -425.818818849 Ry +:2P 001: 2P -395.453149385 Ry +:3S 001: 3S -95.609425092 Ry +:3PP001: 3P* -84.743473754 Ry +:3P 001: 3P -78.825026722 Ry +:3DD001: 3D* -59.802608564 Ry +:3D 001: 3D -58.536475554 Ry +:4S 001: 4S -18.316561565 Ry +:4PP001: 4P* -14.319698285 Ry +:4P 001: 4P -13.061919368 Ry +:4DD001: 4D* -6.512860787 Ry +:4D 001: 4D -6.294684488 Ry + + TOTAL CORE CORRECTION STRESS TENSOR in Ry/Bohr^3, EQ. (6.48) + ************************************************************ +:STR_CORE001: 49.6288979909 0.0000000000 0.0000000000 +:STR_CORE002: 0.0000000000 49.6288979909 0.0000000000 +:STR_CORE003: 0.0000000000 0.0000000000 49.6288979909 + ************************************************************ diff --git a/tests/parsers/fixtures/scf123/failed_warning_other/prec3.scfm b/tests/parsers/fixtures/scf123/failed_warning_other/prec3.scfm new file mode 100644 index 0000000..1306b45 --- /dev/null +++ b/tests/parsers/fixtures/scf123/failed_warning_other/prec3.scfm @@ -0,0 +1,123 @@ +:CINT001 Core Integral Atom 1 45.99747078 + + DENSITY AT NUCLEUS + JATOM VALENCE SEMI-CORE CORE TOTAL +:RTO001: 1 494.969071 0.000000 537553.927911 538048.896982 + + CHARGES OF NEW CHARGE DENSITY +:NTO : INTERSTITIAL CHARGE = 3.457320 +:NPC : INTERSTITIAL CHARGE = 9.913620 +:NTO001: CHARGE SPHERE 1 = 53.540151 + +:NEC01: NUCLEAR AND ELECTRONIC CHARGE 57.00000 56.99747 + + CHARGES OF OLD CHARGE DENSITY +:OTO : INTERSTITIAL CHARGE = 3.459849 +:OPC : INTERSTITIAL CHARGE = 9.920873 +:OTO001: CHARGE SPHERE 1 = 53.540151 + +:NEC02: NUCLEAR AND ELECTRONIC CHARGE 57.00000 57.00000 + + CONVERGENCE TEST +:DTO001: DIFFERENCE IN SPHERE 1 = 0.0000003 + +:DIS : CHARGE DISTANCE ( 0.0000003 for atom 1 spin 1) 0.0000003 + +****************************************************** +* MULTISECANT MIXING VER9 RELEASE 10.8.3 * +* Standard Mode with step bound * +* Multisecant MSR1 Algorithm * +* Regularization 2.000E-04 * +* Minimum Greed 1.000E-03 * +* Max Number of Memory Steps 8 * +****************************************************** + + +:FULLRMS/Atom 0.0000005815 +:PLANE: PW /ATOM 5.98920 DISTAN 5.12E-07 % 8.56E-06 +:CHARG: CLM/ATOM 916.04645 DISTAN 2.75E-07 % 3.00E-08 + +Step History + Dmix Dmixt Red Pred Step Lambda MagAbs Beta + 2 4.6077E-01 2.5000E-02 2.77E-01 1.00E+00 2.19E-01 1.00E+00 4.85E-02 1.00E+00 + 3 4.6077E-01 1.6834E-01 8.01E-01 9.41E-01 2.19E-01 1.00E+00 8.42E-02 1.00E+00 + 4 7.5975E-01 4.7546E-01 3.63E-01 3.86E-01 6.44E-01 1.00E+00 1.98E-01 1.00E+00 + 5 1.0000E+00 1.0000E+00 8.64E-02 9.88E-02 1.36E+00 1.00E+00 1.52E-01 9.89E-01 + 6 1.0000E+00 1.0000E+00 1.43E-01 1.64E-01 7.01E+00 1.00E+00 6.75E-02 9.87E-01 + 7 1.0000E+00 1.0000E+00 4.22E-01 2.38E-01 2.11E+01 1.01E+00 2.91E-02 1.00E+00 + 8 7.5918E-01 7.5918E-01 9.41E-02 1.08E-01 3.23E+01 1.05E+00 1.87E-02 9.24E-01 + 9 1.0000E+00 1.0000E+00 9.05E-02 1.91E-01 1.00E+02 1.09E+00 5.46E-03 9.79E-01 + 10 1.0000E+00 1.0000E+00 -1.00E+00 1.63E-01 1.00E+02 1.12E+00 4.93E-04 9.92E-01 +: Number of Memory Steps 8 Skipping 1 + +:PREDicted Charge, CTotal, PW Trust 1.65E-06 1.65E-06 3.92E-06 +:PREDicted DMix, Beta, BLim 2.89E+00 9.85E-01 4.14E+00 + +Eigenvalues, unscaled except for SY+YY with Slambda= 1.16056 Ylambda= 1.00000 + # SY Real SY Imag SS YY SY+YY Real SY+YY Imag + 1 1.64174E+00 0.00000E+00 1.65749E+00 2.08838E+00 3.77003E+00 0.00000E+00 + 2 6.11280E-01 9.34253E-02 5.73442E-01 1.32971E+00 2.24908E+00 0.00000E+00 + 3 6.11280E-01 -9.34253E-02 2.38997E-01 7.14163E-01 1.44338E+00 0.00000E+00 + 4 1.54915E-01 0.00000E+00 1.06941E-01 2.11461E-01 3.83862E-01 0.00000E+00 + 5 6.74601E-02 0.00000E+00 6.31684E-02 6.84219E-02 1.48054E-01 0.00000E+00 + 6 2.49880E-03 0.00000E+00 2.47023E-03 2.50631E-03 5.39527E-03 0.00000E+00 + 7 7.64162E-05 0.00000E+00 7.11378E-05 8.18381E-05 1.70884E-04 0.00000E+00 + 8 1.24974E-05 0.00000E+00 1.16773E-05 1.33083E-05 2.77228E-05 0.00000E+00 + +: Singular value 3.808E+00 Weight 1.000E+00 Projection -7.113E-08 +: Singular value 2.260E+00 Weight 1.000E+00 Projection 4.941E-08 +: Singular value 1.429E+00 Weight 1.000E+00 Projection -5.478E-07 +: Singular value 3.830E-01 Weight 1.000E+00 Projection 3.880E-07 +: Singular value 1.478E-01 Weight 1.000E+00 Projection 9.217E-07 +: Singular value 5.391E-03 Weight 9.804E-01 Projection -1.592E-07 +: Singular value 1.709E-04 Weight 4.792E-02 Projection 8.338E-09 +: Singular value 2.772E-05 Weight 1.323E-03 Projection -1.133E-08 +:RANK : ACTIVE 6.03/8 = 75.37 % ; YY RANK 5.93/8 = 74.09 % +:DLIM : Beta Active 9.867E-01 +:TRUST: Step 1.00E+02 Charge 8.71E-03 (e) CTO 1.29E-02 (e) PW 7.29E-02 (e) +:DIRM : MEMORY 8/8 RED 0.12 PRED 0.16 NEXT 0.11 BETA 0.99 +:DIRP : |MSR1|= 3.942E-07 |PRATT|= 5.124E-07 ANGLE= 7.5 DEGREES +:DIRQ : |MSR1|= 1.445E-07 |PRATT|= 2.750E-07 ANGLE= 30.3 DEGREES +:DIRT : |MSR1|= 4.199E-07 |PRATT|= 5.815E-07 ANGLE= 16.1 DEGREES +:MIX : MSR1 REGULARIZATION: 7.62E-04 GREED: 1.00000 Newton 1.00 0.7221 + + CHARGES OF MIXED CHARGE DENSITY +:CTO : INTERSTITIAL CHARGE = 3.459849 +:CPC : INTERSTITIAL CHARGE = 9.920873 +:CTO001: CHARGE SPHERE 1 = 53.540151 + +:NEC03: NUCLEAR AND ELECTRONIC CHARGE 57.00000 57.00000 + +PW CHANGE H K L Current Change Residue +:PTO001: 0 0 0 5.69826065E-02 6.069E-10 1.516E-09 +:PTO002: -1 0 0 1.63807663E-01 -1.470E-09 -2.073E-09 +:PTO003: -1 -1 0 1.94369838E-01 4.141E-09 6.658E-09 +:PTO004: -1 -1 -1 7.69095460E-02 3.824E-09 6.055E-09 +:PTO005: -2 0 0 3.51853160E-02 1.589E-09 2.461E-09 +:PTO006: -2 -1 0 7.65438029E-02 1.040E-08 1.511E-08 +:PTO007: -2 -1 -1 3.73422197E-02 1.262E-08 1.774E-08 +:PTO008: -2 -2 0 6.84097883E-04 6.414E-09 8.377E-09 +:PTO009: -3 0 0 -8.19164861E-04 2.589E-09 3.083E-09 +:PTO010: -2 -2 -1 -7.06288364E-03 1.297E-08 1.671E-08 +:PTO011: -3 -1 0 -8.72070829E-03 1.058E-08 1.270E-08 +:PTO012: -3 -1 -1 -1.13192596E-02 1.035E-08 1.243E-08 + +:ENE : *WARNING** TOTAL ENERGY IN Ry = -16995.28934921 + + + ************************************************************ + TOTAL STRESS TENSOR, EQ. (6.187) + ************************************************************ + + + In Ry/Bohr^3 + +:STRESS_RY001: 49.6288979909 0.0000000000 0.0000000000 +:STRESS_RY002: 0.0000000000 49.6288979909 0.0000000000 +:STRESS_RY003: 0.0000000000 0.0000000000 49.6288979909 + + In GPa, 10 Kbar = 1 Gpa + +:STRESS_GPa001: 730066.7180919462 0.0000000000 0.0000000000 +:STRESS_GPa002: 0.0000000000 730066.7180919462 0.0000000000 +:STRESS_GPa003: 0.0000000000 0.0000000000 730066.7180919462 diff --git a/tests/parsers/fixtures/scf123/failed_warning_other/prec3k.dayfile b/tests/parsers/fixtures/scf123/failed_warning_other/prec3k.dayfile new file mode 100644 index 0000000..0e18dee --- /dev/null +++ b/tests/parsers/fixtures/scf123/failed_warning_other/prec3k.dayfile @@ -0,0 +1,86 @@ + +Calculating case in /psi13/scratch/aiida/scratch-aiida-284083/case +on psi13 with PID 18247 +using WIEN2k_21.1 (Release 12/4/2021) in /area51/WIEN2k_21 + + + start (Tue Mar 29 16:40:41 CEST 2022) with lapw0 (100/99 to go) + + cycle 1 (Tue Mar 29 16:40:41 CEST 2022) (100/99 to go) + +> lapw0 (16:40:42) 4.936u 0.016s 0:05.07 97.4% 0+0k 0+424io 0pf+0w +> lapw1 (16:40:47) 57.530u 6.804s 0:32.29 199.2% 0+0k 0+175248io 0pf+0w +> lapw2 (16:41:19) 9.317u 1.296s 0:05.48 193.4% 0+0k 0+3552io 0pf+0w +> lcore (16:41:25) 0.017u 0.021s 0:00.09 33.3% 0+0k 0+216io 0pf+0w +> mixer (16:41:25) 0.039u 0.019s 0:00.13 30.7% 0+0k 0+664io 0pf+0w +:ENERGY convergence: 0 0.000001 0 +:CHARGE convergence: 0 0.000001 0 +ec cc and fc_conv 0 0 1 + + cycle 2 (Tue Mar 29 16:41:26 CEST 2022) (99/98 to go) + +> lapw0 (16:41:26) 4.700u 0.039s 0:04.90 96.5% 0+0k 0+424io 0pf+0w +> lapw1 (16:41:31) 58.317u 6.463s 0:32.49 199.3% 0+0k 0+175248io 0pf+0w +> lapw2 (16:42:03) 9.510u 1.196s 0:05.61 190.7% 0+0k 0+3552io 0pf+0w +> lcore (16:42:09) 0.017u 0.026s 0:00.09 33.3% 0+0k 0+216io 0pf+0w +> mixer (16:42:09) 0.034u 0.025s 0:00.16 31.2% 0+0k 0+664io 0pf+0w +:ENERGY convergence: 0 0.000001 0 +:CHARGE convergence: 0 0.000001 0 +ec cc and fc_conv 0 0 1 + + cycle 3 (Tue Mar 29 16:42:10 CEST 2022) (98/97 to go) + +> lapw0 (16:42:10) 4.664u 0.044s 0:04.77 98.5% 0+0k 0+424io 0pf+0w +> lapw1 (16:42:15) 58.371u 6.957s 0:32.76 199.3% 0+0k 0+175248io 0pf+0w +> lapw2 (16:42:48) 9.424u 1.152s 0:05.47 193.2% 0+0k 0+3552io 0pf+0w +> lcore (16:42:53) 0.022u 0.019s 0:00.10 30.0% 0+0k 0+216io 0pf+0w +> mixer (16:42:54) 0.033u 0.025s 0:00.16 31.2% 0+0k 0+664io 0pf+0w +:ENERGY convergence: 1 0.000001 .0000000150000000 +:CHARGE convergence: 0 0.000001 .0001041 +ec cc and fc_conv 1 0 1 + + cycle 4 (Tue Mar 29 16:42:54 CEST 2022) (97/96 to go) + +> lapw0 (16:42:54) 4.630u 0.036s 0:04.73 98.5% 0+0k 0+424io 0pf+0w +> lapw1 (16:42:59) 58.021u 6.843s 0:33.08 196.0% 0+0k 0+175232io 0pf+0w +> lapw2 (16:43:32) 9.405u 1.204s 0:05.48 193.4% 0+0k 0+3552io 0pf+0w +> lcore (16:43:38) 0.016u 0.016s 0:00.09 22.2% 0+0k 0+216io 0pf+0w +> mixer (16:43:38) 0.049u 0.018s 0:00.16 31.2% 0+0k 0+664io 0pf+0w +:ENERGY convergence: 1 0.000001 .0000000150000000 +:CHARGE convergence: 0 0.000001 .0000265 +ec cc and fc_conv 1 0 1 + + cycle 5 (Tue Mar 29 16:43:39 CEST 2022) (96/95 to go) + +> lapw0 (16:43:39) 4.588u 0.051s 0:04.71 98.3% 0+0k 0+424io 0pf+0w +> lapw1 (16:43:44) 58.303u 6.639s 0:32.75 198.2% 0+0k 0+175232io 0pf+0w +> lapw2 (16:44:17) 9.416u 1.168s 0:05.48 192.8% 0+0k 0+3552io 0pf+0w +> lcore (16:44:22) 0.020u 0.015s 0:00.10 30.0% 0+0k 0+216io 0pf+0w +> mixer (16:44:23) 0.049u 0.019s 0:00.19 26.3% 0+0k 0+664io 0pf+0w +:ENERGY convergence: 1 0.000001 .0000000050000000 +:CHARGE convergence: 0 0.000001 .0000035 +ec cc and fc_conv 1 0 1 + + cycle 6 (Tue Mar 29 16:44:23 CEST 2022) (95/94 to go) + +> lapw0 (16:44:23) 4.644u 0.051s 0:04.78 98.1% 0+0k 0+424io 0pf+0w +> lapw1 (16:44:28) 57.852u 6.963s 0:32.53 199.2% 0+0k 0+175248io 0pf+0w +> lapw2 (16:45:01) 9.511u 1.248s 0:05.56 193.3% 0+0k 0+3552io 0pf+0w +> lcore (16:45:06) 0.022u 0.026s 0:00.12 33.3% 0+0k 0+216io 0pf+0w +> mixer (16:45:07) 0.037u 0.026s 0:00.18 27.7% 0+0k 0+664io 0pf+0w +:ENERGY convergence: 1 0.000001 .0000000050000000 +:CHARGE convergence: 0 0.000001 .0000051 +ec cc and fc_conv 1 0 1 + + cycle 7 (Tue Mar 29 16:45:07 CEST 2022) (94/93 to go) + +> lapw0 (16:45:07) 4.633u 0.056s 0:04.77 98.1% 0+0k 0+424io 0pf+0w +> lapw1 (16:45:12) 58.302u 7.283s 0:32.91 199.2% 0+0k 0+175240io 0pf+0w +> lapw2 (16:45:45) 9.710u 1.420s 0:05.75 193.5% 0+0k 0+3552io 0pf+0w +> lcore (16:45:51) 0.025u 0.014s 0:00.14 21.4% 0+0k 0+216io 0pf+0w +> mixer (16:45:52) 0.044u 0.022s 0:00.27 22.2% 0+0k 0+664io 0pf+0w +:ENERGY convergence: 1 0.000001 .0000000050000000 +:CHARGE convergence: 1 0.000001 -.0000009 +ec cc and fc_conv 1 1 1 + +> stop diff --git a/tests/parsers/fixtures/scf123/failed_warning_other/prec3k.in0 b/tests/parsers/fixtures/scf123/failed_warning_other/prec3k.in0 new file mode 100644 index 0000000..caedc72 --- /dev/null +++ b/tests/parsers/fixtures/scf123/failed_warning_other/prec3k.in0 @@ -0,0 +1,3 @@ +TOT XC_PBE (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_SCAN) +NR2V IFFT (R2V) + 50 50 50 3.00 1 NCON 9 # min IFFT-parameters, enhancement factor, iprint, NCON n diff --git a/tests/parsers/fixtures/scf123/failed_warning_other/prec3k.klist b/tests/parsers/fixtures/scf123/failed_warning_other/prec3k.klist new file mode 100644 index 0000000..f8dcee7 --- /dev/null +++ b/tests/parsers/fixtures/scf123/failed_warning_other/prec3k.klist @@ -0,0 +1,970 @@ + 1 0 0 0 33 1.0 -7.0 1.5 -1 k, div: ( 33 33 33) + 2 0 0 1 33 6.0 + 3 0 0 2 33 6.0 + 4 0 0 3 33 6.0 + 5 0 0 4 33 6.0 + 6 0 0 5 33 6.0 + 7 0 0 6 33 6.0 + 8 0 0 7 33 6.0 + 9 0 0 8 33 6.0 + 10 0 0 9 33 6.0 + 11 0 0 10 33 6.0 + 12 0 0 11 33 6.0 + 13 0 0 12 33 6.0 + 14 0 0 13 33 6.0 + 15 0 0 14 33 6.0 + 16 0 0 15 33 6.0 + 17 0 0 16 33 6.0 + 18 0 1 1 33 12.0 + 19 0 1 2 33 24.0 + 20 0 1 3 33 24.0 + 21 0 1 4 33 24.0 + 22 0 1 5 33 24.0 + 23 0 1 6 33 24.0 + 24 0 1 7 33 24.0 + 25 0 1 8 33 24.0 + 26 0 1 9 33 24.0 + 27 0 1 10 33 24.0 + 28 0 1 11 33 24.0 + 29 0 1 12 33 24.0 + 30 0 1 13 33 24.0 + 31 0 1 14 33 24.0 + 32 0 1 15 33 24.0 + 33 0 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100644 index 0000000..0c63ca1 --- /dev/null +++ b/tests/parsers/fixtures/scf123/failed_warning_other/prec3k.scf0 @@ -0,0 +1,41 @@ + Euler-Maclaurian Coulomb + Consistent 3/8+Simpson combinations at start/end + New Mode for Coulomb Integral + Extension of core to zero + LDM version in phi + Fifth-order quadrature in outwin + Lebedev-Laikov Grid in lapw0 + + + --------- +:ITE017: 17. ITERATION + --------- + +:NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL + SUBSTANCE: ASE generated + + LATTICE = P +:POT : POTENTIAL OPTION EX_PBE EC_PBE VX_PBE VC_PBE +:LAT : LATTICE CONSTANTS= 6.16944 6.16944 6.16944 1.571 1.571 1.571 +:VOL : UNIT CELL VOLUME = 234.82116 + MODE OF CALCULATION IS = RELA + NON-SPINPOLARIZED CALCULATION +:IFFT : FFT-parameters: 150 150 150 Factor: 3.00 + + + CONVERGENCE PARAMETER FOR PSEUDOCHARGE: NCON= 9 + MAXIMAL VALUE OF RMT(JATOM)*ABSK(NKK) : RK =58.72192 + + +:VKCOUL : VK-COUL convergence: 0.377E-11 + Lebedev grid of 350 + :rho_min: 2.000000000000000E-008 1.000000000000000E-009 +:VCOUL001 ATOMNUMBER= 1 La1 VCOUL-ZERO = 0.14488E+00 +:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2497755E-03 +:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2497755E-03 +:DEN : DENSITY INTEGRAL = -6517.49838486 (Ry) + ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 + ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 +:VZERO:v0,v0c,v0x -0.73026 0.00000 -0.73026 v5,v5c,v5x -0.73026 0.00000 -0.73026 +:VZERY:v0,v0c,v0x -0.73026 0.00000 -0.73026 v5,v5c,v5x -0.73026 0.00000 -0.73026 +:VZERX:v0,v0c,v0x -6.07384 -4.72753 -1.34631 v5,v5c,v5x 2.31935 2.54159 -0.22225 diff --git a/tests/parsers/fixtures/scf123/failed_warning_other/prec3k.scf1 b/tests/parsers/fixtures/scf123/failed_warning_other/prec3k.scf1 new file mode 100644 index 0000000..9cb7d8d --- /dev/null +++ b/tests/parsers/fixtures/scf123/failed_warning_other/prec3k.scf1 @@ -0,0 +1,34 @@ +:LMAX-WF: 10 Non-Spherical LMAX: 8 + + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 +:e__0001: OVERALL ENERGY PARAMETER IS 0.5425 + OVERALL BASIS SET ON ATOM IS LAPW +:E0_0001: E( 0)= 0.5425 + APW+lo +:E0_0001: E( 0)= -1.6804 E(BOTTOM)= -2.368 E(TOP)= -0.992 4 5 180 + LOCAL ORBITAL +:E1_0001: E( 1)= 0.9425 + APW+lo +:E1_0001: E( 1)= -0.3218 E(BOTTOM)= -1.320 E(TOP)= 0.677 3 4 204 + LOCAL ORBITAL +:E2_0001: E( 2)= 0.5425 E(BOTTOM)= 0.328 E(TOP)= -200.000 2 -1 87 + APW+lo +:E2_0001: E( 2)= 0.5425 + LOCAL ORBITAL(SECDER) +:E3_0001: E( 3)= 0.6121 E(BOTTOM)= 0.612 E(TOP)= -200.000 0 -1 75 + APW+lo +:E3_0001: E( 3)= 0.6121 + LOCAL ORBITAL(SECDER) + + K= 0.000000 0.000000 0.000000 1 +:RKM : MATRIX SIZE 469LOs: 32 RKM=10.97 WEIGHT= 1.00 PGR: + EIGENVALUES ARE: +:EIG00001: -1.6870825 -0.4044680 -0.4044680 -0.4044680 0.5365231 +:EIG00006: 0.6543538 0.6543538 0.8854446 0.8854446 0.8854446 +:EIG00011: 0.9029286 0.9029286 0.9029286 0.9226068 1.2516773 +:EIG00016: 1.2516773 1.2516773 1.6506910 1.6506910 1.6506910 +:EIG00021: 1.8945451 1.9410050 1.9410050 2.1237605 2.1237605 +:EIG00026: 2.1237605 + ******************************************************** + +:KPT : NUMBER OF K-POINTS: 969 diff --git a/tests/parsers/fixtures/scf123/failed_warning_other/prec3k.scf2 b/tests/parsers/fixtures/scf123/failed_warning_other/prec3k.scf2 new file mode 100644 index 0000000..6987991 --- /dev/null +++ b/tests/parsers/fixtures/scf123/failed_warning_other/prec3k.scf2 @@ -0,0 +1,52 @@ + + + TEMP.-SMEARING WITH 0.00450 Ry + -S / Kb = -0.42636657 + -(T*S) = -0.00191865 + Chem Pot = 0.74250067 + Bandranges (emin - emax) and occupancy: +:BAN00001: 1 -1.687083 -1.625913 2.00000000 +:BAN00002: 2 -0.564925 -0.404468 2.00000000 +:BAN00003: 3 -0.538977 -0.387535 2.00000000 +:BAN00004: 4 -0.515805 -0.371688 2.00000000 +:BAN00005: 5 0.536523 0.744460 1.99514593 +:BAN00006: 6 0.654354 0.827298 0.79647734 +:BAN00007: 7 0.654354 0.861339 0.20837672 +:BAN00008: 8 0.800416 0.885445 0.00000001 +:BAN00009: 9 0.846633 0.896882 0.00000000 +:BAN00010: 10 0.869847 0.901805 0.00000000 +:BAN00011: 11 0.889449 0.913766 0.00000000 +:BAN00012: 12 0.902929 0.935089 0.00000000 + Energy to separate low and high energystates: 0.48652 + + +:NOE : NUMBER OF ELECTRONS = 11.000 + +:FER : F E R M I - ENERGY(FERMI-SM.)= 0.7425006744 +:GMA : POTENTIAL AND CHARGE CUT-OFF 25.00 Ry**.5 + +:POS001: ATOM 1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 57.000 La1 + + LMMAX 5 + LM= 0 0 4 0 4 4 6 0 6 4 + +:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.5426 (RMT= 2.3500 ) +:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G +:QTL001: 1.9008 4.8724 0.6565 0.1122 0.0000 0.0000 0.0000 0.2758 0.3824 0.0000 0.0000 0.0000 + Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low +:EPL001: 1.8424 -1.6525 4.8053 -0.4647 0.0060 -0.4902 0.0016 -0.5121 + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi +:EPH001: 0.0584 0.6629 0.0671 0.6784 0.6505 0.6807 0.1106 0.6967 + +:CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 11.000000 + +:SUM : SUM OF EIGENVALUES = -4.099713396 + + + + QTL-B VALUE .EQ. 2.17111 in Band of energy 0.84994 ATOM= 1 L= 3 + Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L + + +:WARN : QTL-B value eq. 2.17 in Band of energy 0.84994 ATOM= 1 L= 3 +:WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new switch) diff --git a/tests/parsers/fixtures/scf123/failed_warning_other/prec3k.scfc b/tests/parsers/fixtures/scf123/failed_warning_other/prec3k.scfc new file mode 100644 index 0000000..30c8f17 --- /dev/null +++ b/tests/parsers/fixtures/scf123/failed_warning_other/prec3k.scfc @@ -0,0 +1,23 @@ + + 1.ATOM La1 14 CORE STATES +:1S 001: 1S -2844.627001720 Ry +:2S 001: 2S -451.603818753 Ry +:2PP001: 2P* -425.818912697 Ry +:2P 001: 2P -395.453244105 Ry +:3S 001: 3S -95.609541148 Ry +:3PP001: 3P* -84.743588948 Ry +:3P 001: 3P -78.825142553 Ry +:3DD001: 3D* -59.802722109 Ry +:3D 001: 3D -58.536589383 Ry +:4S 001: 4S -18.316668426 Ry +:4PP001: 4P* -14.319803149 Ry +:4P 001: 4P -13.062022035 Ry +:4DD001: 4D* -6.512957786 Ry +:4D 001: 4D -6.294780679 Ry + + TOTAL CORE CORRECTION STRESS TENSOR in Ry/Bohr^3, EQ. (6.48) + ************************************************************ +:STR_CORE001: 49.6289032860 0.0000000000 0.0000000000 +:STR_CORE002: 0.0000000000 49.6289032860 0.0000000000 +:STR_CORE003: 0.0000000000 0.0000000000 49.6289032860 + ************************************************************ diff --git a/tests/parsers/fixtures/scf123/failed_warning_other/prec3k.scfm b/tests/parsers/fixtures/scf123/failed_warning_other/prec3k.scfm new file mode 100644 index 0000000..ddb2eb6 --- /dev/null +++ b/tests/parsers/fixtures/scf123/failed_warning_other/prec3k.scfm @@ -0,0 +1,117 @@ +:CINT001 Core Integral Atom 1 45.99747091 + + DENSITY AT NUCLEUS + JATOM VALENCE SEMI-CORE CORE TOTAL +:RTO001: 1 494.986525 0.000000 537553.928358 538048.914883 + + CHARGES OF NEW CHARGE DENSITY +:NTO : INTERSTITIAL CHARGE = 3.457388 +:NPC : INTERSTITIAL CHARGE = 9.913784 +:NTO001: CHARGE SPHERE 1 = 53.540083 + +:NEC01: NUCLEAR AND ELECTRONIC CHARGE 57.00000 56.99747 + + CHARGES OF OLD CHARGE DENSITY +:OTO : INTERSTITIAL CHARGE = 3.459917 +:OPC : INTERSTITIAL CHARGE = 9.921036 +:OTO001: CHARGE SPHERE 1 = 53.540083 + +:NEC02: NUCLEAR AND ELECTRONIC CHARGE 57.00000 57.00000 + + CONVERGENCE TEST +:DTO001: DIFFERENCE IN SPHERE 1 = 0.0000001 + +:DIS : CHARGE DISTANCE ( 0.0000001 for atom 1 spin 1) 0.0000001 + +****************************************************** +* MULTISECANT MIXING VER9 RELEASE 10.8.3 * +* Standard Mode with step bound * +* Multisecant MSR1 Algorithm * +* Regularization 2.000E-04 * +* Minimum Greed 1.000E-03 * +* Max Number of Memory Steps 8 * +****************************************************** + + +:FULLRMS/Atom 0.0000001922 +:PLANE: PW /ATOM 5.98926 DISTAN 1.47E-07 % 2.46E-06 +:CHARG: CLM/ATOM 916.04649 DISTAN 1.24E-07 % 1.35E-08 + +Step History + Dmix Dmixt Red Pred Step Lambda MagAbs Beta + 1 2.0315E-01 3.5000E-02 9.69E-01 1.00E+00 3.00E+00 1.00E+00 2.40E-05 1.00E+00 + 2 2.0315E-01 2.5000E-02 9.69E-01 1.00E+00 3.00E+00 1.00E+00 2.40E-05 1.00E+00 + 3 2.0315E-01 2.0315E-01 3.30E-01 4.75E-01 3.00E+00 1.00E+00 1.99E-03 1.00E+00 + 4 3.3859E-01 3.3859E-01 3.80E-01 9.67E-01 2.64E+00 1.18E+00 5.79E-04 1.00E+00 + 5 5.6432E-01 5.6432E-01 2.51E-01 5.58E-01 3.71E+00 1.09E+00 3.09E-04 1.00E+00 + 6 9.4053E-01 9.4053E-01 3.70E-01 3.44E-01 8.46E+00 1.06E+00 1.77E-04 1.00E+00 + 7 7.4609E-01 7.4609E-01 -1.00E+00 6.11E-02 1.40E+01 1.04E+00 1.09E-04 1.00E+00 +: Number of Memory Steps 6 Skipping 0 + +:PREDicted Charge, CTotal, PW Trust 2.27E-06 2.27E-06 1.04E-06 +:PREDicted DMix, Beta, BLim 1.89E+01 9.97E-01 9.97E+00 + +Eigenvalues, unscaled except for SY+YY with Slambda= 1.06697 Ylambda= 1.00000 + # SY Real SY Imag SS YY SY+YY Real SY+YY Imag + 1 1.64522E+00 0.00000E+00 1.76056E+00 1.66855E+00 3.41024E+00 0.00000E+00 + 2 8.74189E-01 0.00000E+00 6.81712E-01 1.27939E+00 2.19664E+00 0.00000E+00 + 3 1.28304E-01 0.00000E+00 6.44928E-02 2.19500E-01 3.85674E-01 0.00000E+00 + 4 8.54628E-11 0.00000E+00 2.23019E-03 3.18382E-03 6.02800E-03 0.00000E+00 + 5 5.94844E-04 0.00000E+00 4.53864E-04 7.83768E-04 1.41617E-03 0.00000E+00 + 6 2.74385E-03 0.00000E+00 1.64829E-11 4.43154E-10 5.33140E-10 0.00000E+00 + +: Singular value 3.435E+00 Weight 1.000E+00 Projection -6.890E-08 +: Singular value 2.185E+00 Weight 1.000E+00 Projection 1.417E-07 +: Singular value 3.849E-01 Weight 1.000E+00 Projection 3.996E-08 +: Singular value 6.027E-03 Weight 9.872E-01 Projection -5.066E-07 +: Singular value 1.416E-03 Weight 8.095E-01 Projection -3.115E-07 +: Singular value 5.331E-10 Weight 6.022E-13 Projection -2.885E-16 +:RANK : ACTIVE 4.80/6 = 79.94 % ; YY RANK 4.52/6 = 75.35 % +:DLIM : Beta Active 9.975E-01 +:TRUST: Step 1.00E+02 Charge 1.98E-03 (e) CTO 1.19E-02 (e) PW 2.81E-02 (e) +:DIRM : MEMORY 6/8 RED 0.02 PRED 0.06 NEXT 0.24 BETA 1.00 +:DIRP : |MSR1|= 1.240E-07 |PRATT|= 1.471E-07 ANGLE= 5.4 DEGREES +:DIRQ : |MSR1|= 7.960E-08 |PRATT|= 1.238E-07 ANGLE= 29.4 DEGREES +:DIRT : |MSR1|= 1.474E-07 |PRATT|= 1.922E-07 ANGLE= 19.3 DEGREES +:MIX : MSR1 REGULARIZATION: 6.87E-04 GREED: 1.00000 Newton 1.00 0.7665 + + CHARGES OF MIXED CHARGE DENSITY +:CTO : INTERSTITIAL CHARGE = 3.459917 +:CPC : INTERSTITIAL CHARGE = 9.921036 +:CTO001: CHARGE SPHERE 1 = 53.540083 + +:NEC03: NUCLEAR AND ELECTRONIC CHARGE 57.00000 57.00000 + +PW CHANGE H K L Current Change Residue +:PTO001: 0 0 0 5.69835894E-02 -1.873E-10 -9.524E-11 +:PTO002: -1 0 0 1.63810793E-01 -2.453E-09 -3.169E-09 +:PTO003: -1 -1 0 1.94367518E-01 -3.284E-09 -4.251E-09 +:PTO004: -1 -1 -1 7.69167955E-02 -3.415E-09 -3.812E-09 +:PTO005: -2 0 0 3.51793873E-02 -9.089E-10 -1.196E-09 +:PTO006: -2 -1 0 7.65344467E-02 -3.894E-09 -4.613E-09 +:PTO007: -2 -1 -1 3.73436213E-02 -4.205E-09 -4.586E-09 +:PTO008: -2 -2 0 6.81395831E-04 -7.242E-10 -7.931E-10 +:PTO009: -3 0 0 -8.23509758E-04 -4.426E-10 -4.568E-10 +:PTO010: -2 -2 -1 -7.06356521E-03 -1.239E-09 -1.265E-09 +:PTO011: -3 -1 0 -8.73211591E-03 -1.329E-09 -1.311E-09 +:PTO012: -3 -1 -1 -1.13265206E-02 -8.698E-10 -8.121E-10 + +:ENE : *WARNING** TOTAL ENERGY IN Ry = -16995.28934266 + + + ************************************************************ + TOTAL STRESS TENSOR, EQ. (6.187) + ************************************************************ + + + In Ry/Bohr^3 + +:STRESS_RY001: 49.6289032860 0.0000000000 0.0000000000 +:STRESS_RY002: 0.0000000000 49.6289032860 0.0000000000 +:STRESS_RY003: 0.0000000000 0.0000000000 49.6289032860 + + In GPa, 10 Kbar = 1 Gpa + +:STRESS_GPa001: 730066.7959856017 0.0000000000 0.0000000000 +:STRESS_GPa002: 0.0000000000 730066.7959856017 0.0000000000 +:STRESS_GPa003: 0.0000000000 0.0000000000 730066.7959856017 diff --git a/tests/parsers/fixtures/scf123/failed_warning_qtl_b/_scheduler-stderr.txt b/tests/parsers/fixtures/scf123/failed_warning_qtl_b/_scheduler-stderr.txt new file mode 100644 index 0000000..b1add77 --- /dev/null +++ b/tests/parsers/fixtures/scf123/failed_warning_qtl_b/_scheduler-stderr.txt @@ -0,0 +1,96 @@ +NN ENDS +NN ENDS +LSTART ENDS +LSTART ENDS +KGEN ENDS +KGEN ENDS +NN ENDS +LSTART ENDS +KGEN ENDS +KGEN ENDS + LAPW0 END + LAPW1 END + LAPW2 END + CORE END + MIXER END + LAPW0 END + LAPW1 END + LAPW2 END + CORE END + MIXER END + LAPW0 END + LAPW1 END + LAPW2 END + CORE END + MIXER END + LAPW0 END + LAPW1 END + LAPW2 END + CORE END + MIXER END + LAPW0 END + LAPW1 END + LAPW2 END + CORE END + MIXER END + LAPW0 END + LAPW1 END + LAPW2 END + CORE END + MIXER END + LAPW0 END + LAPW1 END + LAPW2 END + CORE END + MIXER END + LAPW0 END + LAPW1 END + LAPW2 END + CORE END + MIXER END + LAPW0 END + LAPW1 END + LAPW2 END + CORE END + MIXER END + LAPW0 END + LAPW1 END + LAPW2 END + CORE END + MIXER END +KGEN ENDS + LAPW0 END + LAPW1 END + LAPW2 END + CORE END + MIXER END + LAPW0 END + LAPW1 END + LAPW2 END + CORE END + MIXER END + LAPW0 END + LAPW1 END + LAPW2 END + CORE END + MIXER END + LAPW0 END + LAPW1 END + LAPW2 END + CORE END + MIXER END + LAPW0 END + LAPW1 END + LAPW2 END + CORE END + MIXER END + LAPW0 END + LAPW1 END + LAPW2 END + CORE END + MIXER END + LAPW0 END + LAPW1 END + LAPW2 END + CORE END + MIXER END diff --git a/tests/parsers/fixtures/scf123/failed_warning_qtl_b/_scheduler-stdout.txt b/tests/parsers/fixtures/scf123/failed_warning_qtl_b/_scheduler-stdout.txt new file mode 100644 index 0000000..e69de29 diff --git a/tests/parsers/fixtures/scf123/failed_warning_qtl_b/case.dayfile b/tests/parsers/fixtures/scf123/failed_warning_qtl_b/case.dayfile new file mode 100644 index 0000000..0e18dee --- /dev/null +++ b/tests/parsers/fixtures/scf123/failed_warning_qtl_b/case.dayfile @@ -0,0 +1,86 @@ + +Calculating case in /psi13/scratch/aiida/scratch-aiida-284083/case +on psi13 with PID 18247 +using WIEN2k_21.1 (Release 12/4/2021) in /area51/WIEN2k_21 + + + start (Tue Mar 29 16:40:41 CEST 2022) with lapw0 (100/99 to go) + + cycle 1 (Tue Mar 29 16:40:41 CEST 2022) (100/99 to go) + +> lapw0 (16:40:42) 4.936u 0.016s 0:05.07 97.4% 0+0k 0+424io 0pf+0w +> lapw1 (16:40:47) 57.530u 6.804s 0:32.29 199.2% 0+0k 0+175248io 0pf+0w +> lapw2 (16:41:19) 9.317u 1.296s 0:05.48 193.4% 0+0k 0+3552io 0pf+0w +> lcore (16:41:25) 0.017u 0.021s 0:00.09 33.3% 0+0k 0+216io 0pf+0w +> mixer (16:41:25) 0.039u 0.019s 0:00.13 30.7% 0+0k 0+664io 0pf+0w +:ENERGY convergence: 0 0.000001 0 +:CHARGE convergence: 0 0.000001 0 +ec cc and fc_conv 0 0 1 + + cycle 2 (Tue Mar 29 16:41:26 CEST 2022) (99/98 to go) + +> lapw0 (16:41:26) 4.700u 0.039s 0:04.90 96.5% 0+0k 0+424io 0pf+0w +> lapw1 (16:41:31) 58.317u 6.463s 0:32.49 199.3% 0+0k 0+175248io 0pf+0w +> lapw2 (16:42:03) 9.510u 1.196s 0:05.61 190.7% 0+0k 0+3552io 0pf+0w +> lcore (16:42:09) 0.017u 0.026s 0:00.09 33.3% 0+0k 0+216io 0pf+0w +> mixer (16:42:09) 0.034u 0.025s 0:00.16 31.2% 0+0k 0+664io 0pf+0w +:ENERGY convergence: 0 0.000001 0 +:CHARGE convergence: 0 0.000001 0 +ec cc and fc_conv 0 0 1 + + cycle 3 (Tue Mar 29 16:42:10 CEST 2022) (98/97 to go) + +> lapw0 (16:42:10) 4.664u 0.044s 0:04.77 98.5% 0+0k 0+424io 0pf+0w +> lapw1 (16:42:15) 58.371u 6.957s 0:32.76 199.3% 0+0k 0+175248io 0pf+0w +> lapw2 (16:42:48) 9.424u 1.152s 0:05.47 193.2% 0+0k 0+3552io 0pf+0w +> lcore (16:42:53) 0.022u 0.019s 0:00.10 30.0% 0+0k 0+216io 0pf+0w +> mixer (16:42:54) 0.033u 0.025s 0:00.16 31.2% 0+0k 0+664io 0pf+0w +:ENERGY convergence: 1 0.000001 .0000000150000000 +:CHARGE convergence: 0 0.000001 .0001041 +ec cc and fc_conv 1 0 1 + + cycle 4 (Tue Mar 29 16:42:54 CEST 2022) (97/96 to go) + +> lapw0 (16:42:54) 4.630u 0.036s 0:04.73 98.5% 0+0k 0+424io 0pf+0w +> lapw1 (16:42:59) 58.021u 6.843s 0:33.08 196.0% 0+0k 0+175232io 0pf+0w +> lapw2 (16:43:32) 9.405u 1.204s 0:05.48 193.4% 0+0k 0+3552io 0pf+0w +> lcore (16:43:38) 0.016u 0.016s 0:00.09 22.2% 0+0k 0+216io 0pf+0w +> mixer (16:43:38) 0.049u 0.018s 0:00.16 31.2% 0+0k 0+664io 0pf+0w +:ENERGY convergence: 1 0.000001 .0000000150000000 +:CHARGE convergence: 0 0.000001 .0000265 +ec cc and fc_conv 1 0 1 + + cycle 5 (Tue Mar 29 16:43:39 CEST 2022) (96/95 to go) + +> lapw0 (16:43:39) 4.588u 0.051s 0:04.71 98.3% 0+0k 0+424io 0pf+0w +> lapw1 (16:43:44) 58.303u 6.639s 0:32.75 198.2% 0+0k 0+175232io 0pf+0w +> lapw2 (16:44:17) 9.416u 1.168s 0:05.48 192.8% 0+0k 0+3552io 0pf+0w +> lcore (16:44:22) 0.020u 0.015s 0:00.10 30.0% 0+0k 0+216io 0pf+0w +> mixer (16:44:23) 0.049u 0.019s 0:00.19 26.3% 0+0k 0+664io 0pf+0w +:ENERGY convergence: 1 0.000001 .0000000050000000 +:CHARGE convergence: 0 0.000001 .0000035 +ec cc and fc_conv 1 0 1 + + cycle 6 (Tue Mar 29 16:44:23 CEST 2022) (95/94 to go) + +> lapw0 (16:44:23) 4.644u 0.051s 0:04.78 98.1% 0+0k 0+424io 0pf+0w +> lapw1 (16:44:28) 57.852u 6.963s 0:32.53 199.2% 0+0k 0+175248io 0pf+0w +> lapw2 (16:45:01) 9.511u 1.248s 0:05.56 193.3% 0+0k 0+3552io 0pf+0w +> lcore (16:45:06) 0.022u 0.026s 0:00.12 33.3% 0+0k 0+216io 0pf+0w +> mixer (16:45:07) 0.037u 0.026s 0:00.18 27.7% 0+0k 0+664io 0pf+0w +:ENERGY convergence: 1 0.000001 .0000000050000000 +:CHARGE convergence: 0 0.000001 .0000051 +ec cc and fc_conv 1 0 1 + + cycle 7 (Tue Mar 29 16:45:07 CEST 2022) (94/93 to go) + +> lapw0 (16:45:07) 4.633u 0.056s 0:04.77 98.1% 0+0k 0+424io 0pf+0w +> lapw1 (16:45:12) 58.302u 7.283s 0:32.91 199.2% 0+0k 0+175240io 0pf+0w +> lapw2 (16:45:45) 9.710u 1.420s 0:05.75 193.5% 0+0k 0+3552io 0pf+0w +> lcore (16:45:51) 0.025u 0.014s 0:00.14 21.4% 0+0k 0+216io 0pf+0w +> mixer (16:45:52) 0.044u 0.022s 0:00.27 22.2% 0+0k 0+664io 0pf+0w +:ENERGY convergence: 1 0.000001 .0000000050000000 +:CHARGE convergence: 1 0.000001 -.0000009 +ec cc and fc_conv 1 1 1 + +> stop diff --git a/tests/parsers/fixtures/scf123/failed_warning_qtl_b/case.klist b/tests/parsers/fixtures/scf123/failed_warning_qtl_b/case.klist new file mode 100644 index 0000000..f8dcee7 --- /dev/null +++ b/tests/parsers/fixtures/scf123/failed_warning_qtl_b/case.klist @@ -0,0 +1,970 @@ + 1 0 0 0 33 1.0 -7.0 1.5 -1 k, div: ( 33 33 33) + 2 0 0 1 33 6.0 + 3 0 0 2 33 6.0 + 4 0 0 3 33 6.0 + 5 0 0 4 33 6.0 + 6 0 0 5 33 6.0 + 7 0 0 6 33 6.0 + 8 0 0 7 33 6.0 + 9 0 0 8 33 6.0 + 10 0 0 9 33 6.0 + 11 0 0 10 33 6.0 + 12 0 0 11 33 6.0 + 13 0 0 12 33 6.0 + 14 0 0 13 33 6.0 + 15 0 0 14 33 6.0 + 16 0 0 15 33 6.0 + 17 0 0 16 33 6.0 + 18 0 1 1 33 12.0 + 19 0 1 2 33 24.0 + 20 0 1 3 33 24.0 + 21 0 1 4 33 24.0 + 22 0 1 5 33 24.0 + 23 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24.0 + 969 16 16 16 33 8.0 +END diff --git a/tests/parsers/fixtures/scf123/failed_warning_qtl_b/case.scf0 b/tests/parsers/fixtures/scf123/failed_warning_qtl_b/case.scf0 new file mode 100644 index 0000000..0c63ca1 --- /dev/null +++ b/tests/parsers/fixtures/scf123/failed_warning_qtl_b/case.scf0 @@ -0,0 +1,41 @@ + Euler-Maclaurian Coulomb + Consistent 3/8+Simpson combinations at start/end + New Mode for Coulomb Integral + Extension of core to zero + LDM version in phi + Fifth-order quadrature in outwin + Lebedev-Laikov Grid in lapw0 + + + --------- +:ITE017: 17. ITERATION + --------- + +:NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL + SUBSTANCE: ASE generated + + LATTICE = P +:POT : POTENTIAL OPTION EX_PBE EC_PBE VX_PBE VC_PBE +:LAT : LATTICE CONSTANTS= 6.16944 6.16944 6.16944 1.571 1.571 1.571 +:VOL : UNIT CELL VOLUME = 234.82116 + MODE OF CALCULATION IS = RELA + NON-SPINPOLARIZED CALCULATION +:IFFT : FFT-parameters: 150 150 150 Factor: 3.00 + + + CONVERGENCE PARAMETER FOR PSEUDOCHARGE: NCON= 9 + MAXIMAL VALUE OF RMT(JATOM)*ABSK(NKK) : RK =58.72192 + + +:VKCOUL : VK-COUL convergence: 0.377E-11 + Lebedev grid of 350 + :rho_min: 2.000000000000000E-008 1.000000000000000E-009 +:VCOUL001 ATOMNUMBER= 1 La1 VCOUL-ZERO = 0.14488E+00 +:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2497755E-03 +:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2497755E-03 +:DEN : DENSITY INTEGRAL = -6517.49838486 (Ry) + ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 + ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 +:VZERO:v0,v0c,v0x -0.73026 0.00000 -0.73026 v5,v5c,v5x -0.73026 0.00000 -0.73026 +:VZERY:v0,v0c,v0x -0.73026 0.00000 -0.73026 v5,v5c,v5x -0.73026 0.00000 -0.73026 +:VZERX:v0,v0c,v0x -6.07384 -4.72753 -1.34631 v5,v5c,v5x 2.31935 2.54159 -0.22225 diff --git a/tests/parsers/fixtures/scf123/failed_warning_qtl_b/case.scf1 b/tests/parsers/fixtures/scf123/failed_warning_qtl_b/case.scf1 new file mode 100644 index 0000000..9cb7d8d --- /dev/null +++ b/tests/parsers/fixtures/scf123/failed_warning_qtl_b/case.scf1 @@ -0,0 +1,34 @@ +:LMAX-WF: 10 Non-Spherical LMAX: 8 + + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 +:e__0001: OVERALL ENERGY PARAMETER IS 0.5425 + OVERALL BASIS SET ON ATOM IS LAPW +:E0_0001: E( 0)= 0.5425 + APW+lo +:E0_0001: E( 0)= -1.6804 E(BOTTOM)= -2.368 E(TOP)= -0.992 4 5 180 + LOCAL ORBITAL +:E1_0001: E( 1)= 0.9425 + APW+lo +:E1_0001: E( 1)= -0.3218 E(BOTTOM)= -1.320 E(TOP)= 0.677 3 4 204 + LOCAL ORBITAL +:E2_0001: E( 2)= 0.5425 E(BOTTOM)= 0.328 E(TOP)= -200.000 2 -1 87 + APW+lo +:E2_0001: E( 2)= 0.5425 + LOCAL ORBITAL(SECDER) +:E3_0001: E( 3)= 0.6121 E(BOTTOM)= 0.612 E(TOP)= -200.000 0 -1 75 + APW+lo +:E3_0001: E( 3)= 0.6121 + LOCAL ORBITAL(SECDER) + + K= 0.000000 0.000000 0.000000 1 +:RKM : MATRIX SIZE 469LOs: 32 RKM=10.97 WEIGHT= 1.00 PGR: + EIGENVALUES ARE: +:EIG00001: -1.6870825 -0.4044680 -0.4044680 -0.4044680 0.5365231 +:EIG00006: 0.6543538 0.6543538 0.8854446 0.8854446 0.8854446 +:EIG00011: 0.9029286 0.9029286 0.9029286 0.9226068 1.2516773 +:EIG00016: 1.2516773 1.2516773 1.6506910 1.6506910 1.6506910 +:EIG00021: 1.8945451 1.9410050 1.9410050 2.1237605 2.1237605 +:EIG00026: 2.1237605 + ******************************************************** + +:KPT : NUMBER OF K-POINTS: 969 diff --git a/tests/parsers/fixtures/scf123/failed_warning_qtl_b/case.scf2 b/tests/parsers/fixtures/scf123/failed_warning_qtl_b/case.scf2 new file mode 100644 index 0000000..6987991 --- /dev/null +++ b/tests/parsers/fixtures/scf123/failed_warning_qtl_b/case.scf2 @@ -0,0 +1,52 @@ + + + TEMP.-SMEARING WITH 0.00450 Ry + -S / Kb = -0.42636657 + -(T*S) = -0.00191865 + Chem Pot = 0.74250067 + Bandranges (emin - emax) and occupancy: +:BAN00001: 1 -1.687083 -1.625913 2.00000000 +:BAN00002: 2 -0.564925 -0.404468 2.00000000 +:BAN00003: 3 -0.538977 -0.387535 2.00000000 +:BAN00004: 4 -0.515805 -0.371688 2.00000000 +:BAN00005: 5 0.536523 0.744460 1.99514593 +:BAN00006: 6 0.654354 0.827298 0.79647734 +:BAN00007: 7 0.654354 0.861339 0.20837672 +:BAN00008: 8 0.800416 0.885445 0.00000001 +:BAN00009: 9 0.846633 0.896882 0.00000000 +:BAN00010: 10 0.869847 0.901805 0.00000000 +:BAN00011: 11 0.889449 0.913766 0.00000000 +:BAN00012: 12 0.902929 0.935089 0.00000000 + Energy to separate low and high energystates: 0.48652 + + +:NOE : NUMBER OF ELECTRONS = 11.000 + +:FER : F E R M I - ENERGY(FERMI-SM.)= 0.7425006744 +:GMA : POTENTIAL AND CHARGE CUT-OFF 25.00 Ry**.5 + +:POS001: ATOM 1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 57.000 La1 + + LMMAX 5 + LM= 0 0 4 0 4 4 6 0 6 4 + +:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.5426 (RMT= 2.3500 ) +:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G +:QTL001: 1.9008 4.8724 0.6565 0.1122 0.0000 0.0000 0.0000 0.2758 0.3824 0.0000 0.0000 0.0000 + Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low +:EPL001: 1.8424 -1.6525 4.8053 -0.4647 0.0060 -0.4902 0.0016 -0.5121 + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi +:EPH001: 0.0584 0.6629 0.0671 0.6784 0.6505 0.6807 0.1106 0.6967 + +:CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 11.000000 + +:SUM : SUM OF EIGENVALUES = -4.099713396 + + + + QTL-B VALUE .EQ. 2.17111 in Band of energy 0.84994 ATOM= 1 L= 3 + Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L + + +:WARN : QTL-B value eq. 2.17 in Band of energy 0.84994 ATOM= 1 L= 3 +:WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new switch) diff --git a/tests/parsers/fixtures/scf123/failed_warning_qtl_b/case.scfc b/tests/parsers/fixtures/scf123/failed_warning_qtl_b/case.scfc new file mode 100644 index 0000000..30c8f17 --- /dev/null +++ b/tests/parsers/fixtures/scf123/failed_warning_qtl_b/case.scfc @@ -0,0 +1,23 @@ + + 1.ATOM La1 14 CORE STATES +:1S 001: 1S -2844.627001720 Ry +:2S 001: 2S -451.603818753 Ry +:2PP001: 2P* -425.818912697 Ry +:2P 001: 2P -395.453244105 Ry +:3S 001: 3S -95.609541148 Ry +:3PP001: 3P* -84.743588948 Ry +:3P 001: 3P -78.825142553 Ry +:3DD001: 3D* -59.802722109 Ry +:3D 001: 3D -58.536589383 Ry +:4S 001: 4S -18.316668426 Ry +:4PP001: 4P* -14.319803149 Ry +:4P 001: 4P -13.062022035 Ry +:4DD001: 4D* -6.512957786 Ry +:4D 001: 4D -6.294780679 Ry + + TOTAL CORE CORRECTION STRESS TENSOR in Ry/Bohr^3, EQ. (6.48) + ************************************************************ +:STR_CORE001: 49.6289032860 0.0000000000 0.0000000000 +:STR_CORE002: 0.0000000000 49.6289032860 0.0000000000 +:STR_CORE003: 0.0000000000 0.0000000000 49.6289032860 + ************************************************************ diff --git a/tests/parsers/fixtures/scf123/failed_warning_qtl_b/case.scfm b/tests/parsers/fixtures/scf123/failed_warning_qtl_b/case.scfm new file mode 100644 index 0000000..ddb2eb6 --- /dev/null +++ b/tests/parsers/fixtures/scf123/failed_warning_qtl_b/case.scfm @@ -0,0 +1,117 @@ +:CINT001 Core Integral Atom 1 45.99747091 + + DENSITY AT NUCLEUS + JATOM VALENCE SEMI-CORE CORE TOTAL +:RTO001: 1 494.986525 0.000000 537553.928358 538048.914883 + + CHARGES OF NEW CHARGE DENSITY +:NTO : INTERSTITIAL CHARGE = 3.457388 +:NPC : INTERSTITIAL CHARGE = 9.913784 +:NTO001: CHARGE SPHERE 1 = 53.540083 + +:NEC01: NUCLEAR AND ELECTRONIC CHARGE 57.00000 56.99747 + + CHARGES OF OLD CHARGE DENSITY +:OTO : INTERSTITIAL CHARGE = 3.459917 +:OPC : INTERSTITIAL CHARGE = 9.921036 +:OTO001: CHARGE SPHERE 1 = 53.540083 + +:NEC02: NUCLEAR AND ELECTRONIC CHARGE 57.00000 57.00000 + + CONVERGENCE TEST +:DTO001: DIFFERENCE IN SPHERE 1 = 0.0000001 + +:DIS : CHARGE DISTANCE ( 0.0000001 for atom 1 spin 1) 0.0000001 + +****************************************************** +* MULTISECANT MIXING VER9 RELEASE 10.8.3 * +* Standard Mode with step bound * +* Multisecant MSR1 Algorithm * +* Regularization 2.000E-04 * +* Minimum Greed 1.000E-03 * +* Max Number of Memory Steps 8 * +****************************************************** + + +:FULLRMS/Atom 0.0000001922 +:PLANE: PW /ATOM 5.98926 DISTAN 1.47E-07 % 2.46E-06 +:CHARG: CLM/ATOM 916.04649 DISTAN 1.24E-07 % 1.35E-08 + +Step History + Dmix Dmixt Red Pred Step Lambda MagAbs Beta + 1 2.0315E-01 3.5000E-02 9.69E-01 1.00E+00 3.00E+00 1.00E+00 2.40E-05 1.00E+00 + 2 2.0315E-01 2.5000E-02 9.69E-01 1.00E+00 3.00E+00 1.00E+00 2.40E-05 1.00E+00 + 3 2.0315E-01 2.0315E-01 3.30E-01 4.75E-01 3.00E+00 1.00E+00 1.99E-03 1.00E+00 + 4 3.3859E-01 3.3859E-01 3.80E-01 9.67E-01 2.64E+00 1.18E+00 5.79E-04 1.00E+00 + 5 5.6432E-01 5.6432E-01 2.51E-01 5.58E-01 3.71E+00 1.09E+00 3.09E-04 1.00E+00 + 6 9.4053E-01 9.4053E-01 3.70E-01 3.44E-01 8.46E+00 1.06E+00 1.77E-04 1.00E+00 + 7 7.4609E-01 7.4609E-01 -1.00E+00 6.11E-02 1.40E+01 1.04E+00 1.09E-04 1.00E+00 +: Number of Memory Steps 6 Skipping 0 + +:PREDicted Charge, CTotal, PW Trust 2.27E-06 2.27E-06 1.04E-06 +:PREDicted DMix, Beta, BLim 1.89E+01 9.97E-01 9.97E+00 + +Eigenvalues, unscaled except for SY+YY with Slambda= 1.06697 Ylambda= 1.00000 + # SY Real SY Imag SS YY SY+YY Real SY+YY Imag + 1 1.64522E+00 0.00000E+00 1.76056E+00 1.66855E+00 3.41024E+00 0.00000E+00 + 2 8.74189E-01 0.00000E+00 6.81712E-01 1.27939E+00 2.19664E+00 0.00000E+00 + 3 1.28304E-01 0.00000E+00 6.44928E-02 2.19500E-01 3.85674E-01 0.00000E+00 + 4 8.54628E-11 0.00000E+00 2.23019E-03 3.18382E-03 6.02800E-03 0.00000E+00 + 5 5.94844E-04 0.00000E+00 4.53864E-04 7.83768E-04 1.41617E-03 0.00000E+00 + 6 2.74385E-03 0.00000E+00 1.64829E-11 4.43154E-10 5.33140E-10 0.00000E+00 + +: Singular value 3.435E+00 Weight 1.000E+00 Projection -6.890E-08 +: Singular value 2.185E+00 Weight 1.000E+00 Projection 1.417E-07 +: Singular value 3.849E-01 Weight 1.000E+00 Projection 3.996E-08 +: Singular value 6.027E-03 Weight 9.872E-01 Projection -5.066E-07 +: Singular value 1.416E-03 Weight 8.095E-01 Projection -3.115E-07 +: Singular value 5.331E-10 Weight 6.022E-13 Projection -2.885E-16 +:RANK : ACTIVE 4.80/6 = 79.94 % ; YY RANK 4.52/6 = 75.35 % +:DLIM : Beta Active 9.975E-01 +:TRUST: Step 1.00E+02 Charge 1.98E-03 (e) CTO 1.19E-02 (e) PW 2.81E-02 (e) +:DIRM : MEMORY 6/8 RED 0.02 PRED 0.06 NEXT 0.24 BETA 1.00 +:DIRP : |MSR1|= 1.240E-07 |PRATT|= 1.471E-07 ANGLE= 5.4 DEGREES +:DIRQ : |MSR1|= 7.960E-08 |PRATT|= 1.238E-07 ANGLE= 29.4 DEGREES +:DIRT : |MSR1|= 1.474E-07 |PRATT|= 1.922E-07 ANGLE= 19.3 DEGREES +:MIX : MSR1 REGULARIZATION: 6.87E-04 GREED: 1.00000 Newton 1.00 0.7665 + + CHARGES OF MIXED CHARGE DENSITY +:CTO : INTERSTITIAL CHARGE = 3.459917 +:CPC : INTERSTITIAL CHARGE = 9.921036 +:CTO001: CHARGE SPHERE 1 = 53.540083 + +:NEC03: NUCLEAR AND ELECTRONIC CHARGE 57.00000 57.00000 + +PW CHANGE H K L Current Change Residue +:PTO001: 0 0 0 5.69835894E-02 -1.873E-10 -9.524E-11 +:PTO002: -1 0 0 1.63810793E-01 -2.453E-09 -3.169E-09 +:PTO003: -1 -1 0 1.94367518E-01 -3.284E-09 -4.251E-09 +:PTO004: -1 -1 -1 7.69167955E-02 -3.415E-09 -3.812E-09 +:PTO005: -2 0 0 3.51793873E-02 -9.089E-10 -1.196E-09 +:PTO006: -2 -1 0 7.65344467E-02 -3.894E-09 -4.613E-09 +:PTO007: -2 -1 -1 3.73436213E-02 -4.205E-09 -4.586E-09 +:PTO008: -2 -2 0 6.81395831E-04 -7.242E-10 -7.931E-10 +:PTO009: -3 0 0 -8.23509758E-04 -4.426E-10 -4.568E-10 +:PTO010: -2 -2 -1 -7.06356521E-03 -1.239E-09 -1.265E-09 +:PTO011: -3 -1 0 -8.73211591E-03 -1.329E-09 -1.311E-09 +:PTO012: -3 -1 -1 -1.13265206E-02 -8.698E-10 -8.121E-10 + +:ENE : *WARNING** TOTAL ENERGY IN Ry = -16995.28934266 + + + ************************************************************ + TOTAL STRESS TENSOR, EQ. (6.187) + ************************************************************ + + + In Ry/Bohr^3 + +:STRESS_RY001: 49.6289032860 0.0000000000 0.0000000000 +:STRESS_RY002: 0.0000000000 49.6289032860 0.0000000000 +:STRESS_RY003: 0.0000000000 0.0000000000 49.6289032860 + + In GPa, 10 Kbar = 1 Gpa + +:STRESS_GPa001: 730066.7959856017 0.0000000000 0.0000000000 +:STRESS_GPa002: 0.0000000000 730066.7959856017 0.0000000000 +:STRESS_GPa003: 0.0000000000 0.0000000000 730066.7959856017 diff --git a/tests/parsers/fixtures/scf123/failed_warning_qtl_b/case.struct b/tests/parsers/fixtures/scf123/failed_warning_qtl_b/case.struct new file mode 100644 index 0000000..7cb339b --- /dev/null +++ b/tests/parsers/fixtures/scf123/failed_warning_qtl_b/case.struct @@ -0,0 +1,205 @@ +ASE generated +P LATTICE,NONEQUIV.ATOMS: 1 221 Pm-3m +MODE OF CALC=RELA + 6.169440 6.169440 6.169440 90.000000 90.000000 90.000000 +ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000 + MULT= 1 ISPLIT= 2 +La1 NPT= 781 R0=0.00001000 RMT= 2.35000 Z: 57. +LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 + 0.0000000 1.0000000 0.0000000 + 0.0000000 0.0000000 1.0000000 + 48 NUMBER OF SYMMETRY OPERATIONS + 1 0 0 0.00000000 + 0 1 0 0.00000000 + 0 0 1 0.00000000 + 1 +-1 0 0 0.00000000 + 0-1 0 0.00000000 + 0 0 1 0.00000000 + 2 +-1 0 0 0.00000000 + 0 1 0 0.00000000 + 0 0-1 0.00000000 + 3 + 1 0 0 0.00000000 + 0-1 0 0.00000000 + 0 0-1 0.00000000 + 4 + 0 0 1 0.00000000 + 1 0 0 0.00000000 + 0 1 0 0.00000000 + 5 + 0 0 1 0.00000000 +-1 0 0 0.00000000 + 0-1 0 0.00000000 + 6 + 0 0-1 0.00000000 +-1 0 0 0.00000000 + 0 1 0 0.00000000 + 7 + 0 0-1 0.00000000 + 1 0 0 0.00000000 + 0-1 0 0.00000000 + 8 + 0 1 0 0.00000000 + 0 0 1 0.00000000 + 1 0 0 0.00000000 + 9 + 0-1 0 0.00000000 + 0 0 1 0.00000000 +-1 0 0 0.00000000 + 10 + 0 1 0 0.00000000 + 0 0-1 0.00000000 +-1 0 0 0.00000000 + 11 + 0-1 0 0.00000000 + 0 0-1 0.00000000 + 1 0 0 0.00000000 + 12 + 0 1 0 0.00000000 + 1 0 0 0.00000000 + 0 0-1 0.00000000 + 13 + 0-1 0 0.00000000 +-1 0 0 0.00000000 + 0 0-1 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0.00000000 + 46 + 0 0 1 0.00000000 + 0-1 0 0.00000000 +-1 0 0 0.00000000 + 47 + 0 0 1 0.00000000 + 0 1 0 0.00000000 + 1 0 0 0.00000000 + 48 +Precise positions + 0.000000000000000 0.000000000000000 0.000000000000000 diff --git a/tests/parsers/fixtures/scf123/failed_warning_qtl_b/dstart.error b/tests/parsers/fixtures/scf123/failed_warning_qtl_b/dstart.error new file mode 100644 index 0000000..e69de29 diff --git a/tests/parsers/fixtures/scf123/failed_warning_qtl_b/lapw0.error b/tests/parsers/fixtures/scf123/failed_warning_qtl_b/lapw0.error new file mode 100644 index 0000000..e69de29 diff --git a/tests/parsers/fixtures/scf123/failed_warning_qtl_b/lapw1.error b/tests/parsers/fixtures/scf123/failed_warning_qtl_b/lapw1.error new file mode 100644 index 0000000..e69de29 diff --git a/tests/parsers/fixtures/scf123/failed_warning_qtl_b/lapw2.error b/tests/parsers/fixtures/scf123/failed_warning_qtl_b/lapw2.error new file mode 100644 index 0000000..e69de29 diff --git a/tests/parsers/fixtures/scf123/failed_warning_qtl_b/lcore.error b/tests/parsers/fixtures/scf123/failed_warning_qtl_b/lcore.error new file mode 100644 index 0000000..e69de29 diff --git a/tests/parsers/fixtures/scf123/failed_warning_qtl_b/mixer.error b/tests/parsers/fixtures/scf123/failed_warning_qtl_b/mixer.error new file mode 100644 index 0000000..e69de29 diff --git a/tests/parsers/fixtures/scf123/failed_warning_qtl_b/prec3.dayfile b/tests/parsers/fixtures/scf123/failed_warning_qtl_b/prec3.dayfile new file mode 100644 index 0000000..aec5920 --- /dev/null +++ b/tests/parsers/fixtures/scf123/failed_warning_qtl_b/prec3.dayfile @@ -0,0 +1,122 @@ + +Calculating case in /psi13/scratch/aiida/scratch-aiida-284083/case +on psi13 with PID 15386 +using WIEN2k_21.1 (Release 12/4/2021) in /area51/WIEN2k_21 + + + start (Tue Mar 29 16:37:42 CEST 2022) with lapw0 (100/99 to go) + + cycle 1 (Tue Mar 29 16:37:42 CEST 2022) (100/99 to go) + +> lapw0 (16:37:42) 4.550u 0.059s 0:04.70 97.8% 0+0k 0+344io 0pf+0w +> lapw1 (16:37:47) 16.901u 2.192s 0:09.63 198.2% 0+0k 0+48192io 0pf+0w +> lapw2 (16:37:57) 2.915u 0.388s 0:01.80 182.7% 0+0k 0+1376io 0pf+0w +> lcore (16:37:59) 0.027u 0.011s 0:00.09 33.3% 0+0k 0+216io 0pf+0w +> mixer (16:37:59) INFO: K-LIST in CLMSUM changed in MIXER + Not zero search 292 + Note: k-list has changed +0.036u 0.016s 0:00.12 33.3% 0+0k 0+680io 0pf+0w +:ENERGY convergence: 0 0.000001 0 +:CHARGE convergence: 0 0.000001 0 +ec cc and fc_conv 0 0 1 + + cycle 2 (Tue Mar 29 16:38:00 CEST 2022) (99/98 to go) + +> lapw0 (16:38:00) 4.654u 0.035s 0:04.77 98.1% 0+0k 0+424io 0pf+0w +> lapw1 (16:38:05) 17.197u 2.203s 0:09.80 197.8% 0+0k 0+50736io 0pf+0w +> lapw2 (16:38:15) 3.028u 0.384s 0:01.89 179.8% 0+0k 0+1424io 0pf+0w +> lcore (16:38:17) 0.035u 0.004s 0:00.15 20.0% 0+0k 0+216io 0pf+0w +> mixer (16:38:17) 0.030u 0.026s 0:00.20 25.0% 0+0k 0+664io 0pf+0w +:ENERGY convergence: 0 0.000001 0 +:CHARGE convergence: 0 0.000001 0 +ec cc and fc_conv 0 0 1 + + cycle 3 (Tue Mar 29 16:38:18 CEST 2022) (98/97 to go) + +> lapw0 (16:38:18) 4.933u 0.067s 0:05.08 98.2% 0+0k 0+424io 0pf+0w +> lapw1 (16:38:23) 17.329u 2.301s 0:09.92 197.7% 0+0k 0+51672io 0pf+0w +> lapw2 (16:38:33) 2.943u 0.364s 0:01.80 183.3% 0+0k 0+1440io 0pf+0w +> lcore (16:38:35) 0.040u 0.013s 0:00.11 45.4% 0+0k 0+216io 0pf+0w +> mixer (16:38:35) 0.035u 0.022s 0:00.17 29.4% 0+0k 0+664io 0pf+0w +:ENERGY convergence: 0 0.000001 .0001184700000000 +:CHARGE convergence: 0 0.000001 .1101664 +ec cc and fc_conv 0 0 1 + + cycle 4 (Tue Mar 29 16:38:36 CEST 2022) (97/96 to go) + +> lapw0 (16:38:36) 4.609u 0.032s 0:04.79 96.6% 0+0k 0+424io 0pf+0w +> lapw1 (16:38:41) 17.202u 2.192s 0:09.83 197.2% 0+0k 0+51848io 0pf+0w +> lapw2 (16:38:51) 3.022u 0.300s 0:01.82 182.4% 0+0k 0+1440io 0pf+0w +> lcore (16:38:53) 0.019u 0.023s 0:00.10 30.0% 0+0k 0+216io 0pf+0w +> mixer (16:38:53) 0.045u 0.022s 0:00.17 35.2% 0+0k 0+664io 0pf+0w +:ENERGY convergence: 0 0.000001 .0002386550000000 +:CHARGE convergence: 0 0.000001 .0492042 +ec cc and fc_conv 0 0 1 + + cycle 5 (Tue Mar 29 16:38:53 CEST 2022) (96/95 to go) + +> lapw0 (16:38:53) 4.642u 0.036s 0:04.75 98.3% 0+0k 0+424io 0pf+0w +> lapw1 (16:38:58) 17.377u 2.203s 0:09.89 197.8% 0+0k 0+51960io 0pf+0w +> lapw2 (16:39:08) 3.047u 0.340s 0:01.85 182.7% 0+0k 0+1448io 0pf+0w +> lcore (16:39:10) 0.025u 0.016s 0:00.11 27.2% 0+0k 0+216io 0pf+0w +> mixer (16:39:11) 0.034u 0.021s 0:00.20 25.0% 0+0k 0+664io 0pf+0w +:ENERGY convergence: 0 0.000001 .0002739250000000 +:CHARGE convergence: 0 0.000001 .0093380 +ec cc and fc_conv 0 0 1 + + cycle 6 (Tue Mar 29 16:39:11 CEST 2022) (95/94 to go) + +> lapw0 (16:39:11) 4.917u 0.031s 0:05.01 98.6% 0+0k 0+424io 0pf+0w +> lapw1 (16:39:16) 17.294u 2.297s 0:09.91 197.5% 0+0k 0+52088io 0pf+0w +> lapw2 (16:39:26) 3.002u 0.380s 0:01.85 182.7% 0+0k 0+1448io 0pf+0w +> lcore (16:39:29) 0.022u 0.009s 0:00.08 25.0% 0+0k 0+216io 0pf+0w +> mixer (16:39:29) 0.044u 0.020s 0:00.16 37.5% 0+0k 0+664io 0pf+0w +:ENERGY convergence: 0 0.000001 .0001018900000000 +:CHARGE convergence: 0 0.000001 .0012743 +ec cc and fc_conv 0 0 1 + + cycle 7 (Tue Mar 29 16:39:29 CEST 2022) (94/93 to go) + +> lapw0 (16:39:29) 4.618u 0.044s 0:04.75 97.8% 0+0k 0+424io 0pf+0w +> lapw1 (16:39:34) 17.395u 2.280s 0:09.93 198.0% 0+0k 0+52104io 0pf+0w +> lapw2 (16:39:44) 2.954u 0.376s 0:01.82 182.4% 0+0k 0+1448io 0pf+0w +> lcore (16:39:46) 0.030u 0.012s 0:00.12 33.3% 0+0k 0+216io 0pf+0w +> mixer (16:39:47) 0.052u 0.020s 0:00.18 38.8% 0+0k 0+664io 0pf+0w +:ENERGY convergence: 0 0.000001 .0000038400000000 +:CHARGE convergence: 0 0.000001 .0003710 +ec cc and fc_conv 0 0 1 + + cycle 8 (Tue Mar 29 16:39:47 CEST 2022) (93/92 to go) + +> lapw0 (16:39:47) 4.744u 0.031s 0:04.85 98.3% 0+0k 0+424io 0pf+0w +> lapw1 (16:39:52) 17.452u 2.154s 0:09.90 197.9% 0+0k 0+52112io 0pf+0w +> lapw2 (16:40:02) 2.967u 0.400s 0:01.83 183.6% 0+0k 0+1448io 0pf+0w +> lcore (16:40:04) 0.024u 0.020s 0:00.10 40.0% 0+0k 0+216io 0pf+0w +> mixer (16:40:05) 0.026u 0.026s 0:00.17 23.5% 0+0k 0+664io 0pf+0w +:ENERGY convergence: 1 0.000001 .0000002100000000 +:CHARGE convergence: 0 0.000001 .0000306 +ec cc and fc_conv 1 0 1 + + cycle 9 (Tue Mar 29 16:40:05 CEST 2022) (92/91 to go) + +> lapw0 (16:40:05) 4.773u 0.043s 0:04.89 98.3% 0+0k 0+424io 0pf+0w +> lapw1 (16:40:10) 17.087u 2.256s 0:09.78 197.6% 0+0k 0+52120io 0pf+0w +> lapw2 (16:40:20) 3.020u 0.361s 0:01.86 181.7% 0+0k 0+1448io 0pf+0w +> lcore (16:40:22) 0.019u 0.014s 0:00.17 11.7% 0+0k 0+216io 0pf+0w +> mixer (16:40:22) 0.060u 0.020s 0:00.20 40.0% 0+0k 0+664io 0pf+0w +:ENERGY convergence: 1 0.000001 .0000000150000000 +:CHARGE convergence: 0 0.000001 .0000005 +ec cc and fc_conv 1 0 1 + + cycle 10 (Tue Mar 29 16:40:23 CEST 2022) (91/90 to go) + +> lapw0 (16:40:23) 4.587u 0.055s 0:04.76 97.2% 0+0k 0+424io 0pf+0w +> lapw1 (16:40:28) 17.547u 2.035s 0:09.89 197.8% 0+0k 0+52120io 0pf+0w +> lapw2 (16:40:38) 2.932u 0.404s 0:01.82 182.9% 0+0k 0+1448io 0pf+0w +> lcore (16:40:40) 0.020u 0.023s 0:00.09 44.4% 0+0k 0+216io 0pf+0w +> mixer (16:40:40) 0.047u 0.027s 0:00.14 42.8% 0+0k 0+664io 0pf+0w +:ENERGY convergence: 1 0.000001 .0000000050000000 +:CHARGE convergence: 1 0.000001 -.0000007 +ec cc and fc_conv 1 1 1 + +> stop diff --git a/tests/parsers/fixtures/scf123/failed_warning_qtl_b/prec3.klist b/tests/parsers/fixtures/scf123/failed_warning_qtl_b/prec3.klist new file mode 100644 index 0000000..5dfa9f7 --- /dev/null +++ b/tests/parsers/fixtures/scf123/failed_warning_qtl_b/prec3.klist @@ -0,0 +1,287 @@ + 1 0 0 0 20 1.0 -7.0 1.5 -1 k, div: ( 20 20 20) + 2 0 0 1 20 6.0 + 3 0 0 2 20 6.0 + 4 0 0 3 20 6.0 + 5 0 0 4 20 6.0 + 6 0 0 5 20 6.0 + 7 0 0 6 20 6.0 + 8 0 0 7 20 6.0 + 9 0 0 8 20 6.0 + 10 0 0 9 20 6.0 + 11 0 0 10 20 3.0 + 12 0 1 1 20 12.0 + 13 0 1 2 20 24.0 + 14 0 1 3 20 24.0 + 15 0 1 4 20 24.0 + 16 0 1 5 20 24.0 + 17 0 1 6 20 24.0 + 18 0 1 7 20 24.0 + 19 0 1 8 20 24.0 + 20 0 1 9 20 24.0 + 21 0 1 10 20 12.0 + 22 0 2 2 20 12.0 + 23 0 2 3 20 24.0 + 24 0 2 4 20 24.0 + 25 0 2 5 20 24.0 + 26 0 2 6 20 24.0 + 27 0 2 7 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24.0 + 279 8 8 10 20 12.0 + 280 8 9 9 20 24.0 + 281 8 9 10 20 24.0 + 282 8 10 10 20 6.0 + 283 9 9 9 20 8.0 + 284 9 9 10 20 12.0 + 285 9 10 10 20 6.0 + 286 10 10 10 20 1.0 +END diff --git a/tests/parsers/fixtures/scf123/failed_warning_qtl_b/prec3.scf0 b/tests/parsers/fixtures/scf123/failed_warning_qtl_b/prec3.scf0 new file mode 100644 index 0000000..f3cf4b6 --- /dev/null +++ b/tests/parsers/fixtures/scf123/failed_warning_qtl_b/prec3.scf0 @@ -0,0 +1,41 @@ + Euler-Maclaurian Coulomb + Consistent 3/8+Simpson combinations at start/end + New Mode for Coulomb Integral + Extension of core to zero + LDM version in phi + Fifth-order quadrature in outwin + Lebedev-Laikov Grid in lapw0 + + + --------- +:ITE010: 10. ITERATION + --------- + +:NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL + SUBSTANCE: ASE generated + + LATTICE = P +:POT : POTENTIAL OPTION EX_PBE EC_PBE VX_PBE VC_PBE +:LAT : LATTICE CONSTANTS= 6.16944 6.16944 6.16944 1.571 1.571 1.571 +:VOL : UNIT CELL VOLUME = 234.82116 + MODE OF CALCULATION IS = RELA + NON-SPINPOLARIZED CALCULATION +:IFFT : FFT-parameters: 150 150 150 Factor: 3.00 + + + CONVERGENCE PARAMETER FOR PSEUDOCHARGE: NCON= 9 + MAXIMAL VALUE OF RMT(JATOM)*ABSK(NKK) : RK =58.72192 + + +:VKCOUL : VK-COUL convergence: 0.379E-11 + Lebedev grid of 350 + :rho_min: 2.000000000000000E-008 1.000000000000000E-009 +:VCOUL001 ATOMNUMBER= 1 La1 VCOUL-ZERO = 0.14488E+00 +:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2512039E-03 +:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2512039E-03 +:DEN : DENSITY INTEGRAL = -6517.50339143 (Ry) + ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 + ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 +:VZERO:v0,v0c,v0x -0.73026 0.00000 -0.73026 v5,v5c,v5x -0.73026 0.00000 -0.73026 +:VZERY:v0,v0c,v0x -0.73026 0.00000 -0.73026 v5,v5c,v5x -0.73026 0.00000 -0.73026 +:VZERX:v0,v0c,v0x -6.07372 -4.72740 -1.34633 v5,v5c,v5x 2.31930 2.54159 -0.22229 diff --git a/tests/parsers/fixtures/scf123/failed_warning_qtl_b/prec3.scf1 b/tests/parsers/fixtures/scf123/failed_warning_qtl_b/prec3.scf1 new file mode 100644 index 0000000..e8c06d9 --- /dev/null +++ b/tests/parsers/fixtures/scf123/failed_warning_qtl_b/prec3.scf1 @@ -0,0 +1,34 @@ +:LMAX-WF: 10 Non-Spherical LMAX: 8 + + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 +:e__0001: OVERALL ENERGY PARAMETER IS 0.5425 + OVERALL BASIS SET ON ATOM IS LAPW +:E0_0001: E( 0)= 0.5425 + APW+lo +:E0_0001: E( 0)= -1.6804 E(BOTTOM)= -2.368 E(TOP)= -0.992 4 5 188 + LOCAL ORBITAL +:E1_0001: E( 1)= 0.9425 + APW+lo +:E1_0001: E( 1)= -0.3218 E(BOTTOM)= -1.320 E(TOP)= 0.677 3 4 202 + LOCAL ORBITAL +:E2_0001: E( 2)= 0.5425 E(BOTTOM)= 0.328 E(TOP)= -200.000 2 -1 81 + APW+lo +:E2_0001: E( 2)= 0.5425 + LOCAL ORBITAL(SECDER) +:E3_0001: E( 3)= 0.6121 E(BOTTOM)= 0.612 E(TOP)= -200.000 0 -1 76 + APW+lo +:E3_0001: E( 3)= 0.6121 + LOCAL ORBITAL(SECDER) + + K= 0.000000 0.000000 0.000000 1 +:RKM : MATRIX SIZE 469LOs: 32 RKM=10.97 WEIGHT= 1.00 PGR: + EIGENVALUES ARE: +:EIG00001: -1.6870491 -0.4044422 -0.4044422 -0.4044422 0.5365196 +:EIG00006: 0.6543549 0.6543549 0.8855098 0.8855098 0.8855098 +:EIG00011: 0.9029976 0.9029976 0.9029976 0.9226723 1.2516903 +:EIG00016: 1.2516903 1.2516903 1.6506958 1.6506958 1.6506958 +:EIG00021: 1.8945259 1.9410032 1.9410032 2.1237750 2.1237750 +:EIG00026: 2.1237750 + ******************************************************** + +:KPT : NUMBER OF K-POINTS: 286 diff --git a/tests/parsers/fixtures/scf123/failed_warning_qtl_b/prec3.scf2 b/tests/parsers/fixtures/scf123/failed_warning_qtl_b/prec3.scf2 new file mode 100644 index 0000000..70d9e0c --- /dev/null +++ b/tests/parsers/fixtures/scf123/failed_warning_qtl_b/prec3.scf2 @@ -0,0 +1,52 @@ + + + TEMP.-SMEARING WITH 0.00450 Ry + -S / Kb = -0.42500592 + -(T*S) = -0.00191253 + Chem Pot = 0.74251689 + Bandranges (emin - emax) and occupancy: +:BAN00001: 1 -1.687049 -1.625735 2.00000000 +:BAN00002: 2 -0.565213 -0.404442 2.00000000 +:BAN00003: 3 -0.539207 -0.387469 2.00000000 +:BAN00004: 4 -0.515970 -0.371586 2.00000000 +:BAN00005: 5 0.536520 0.747651 1.99514095 +:BAN00006: 6 0.653917 0.821381 0.79543436 +:BAN00007: 7 0.653917 0.859921 0.20942468 +:BAN00008: 8 0.799998 0.885510 0.00000001 +:BAN00009: 9 0.849339 0.897141 0.00000000 +:BAN00010: 10 0.870242 0.901998 0.00000000 +:BAN00011: 11 0.889108 0.913722 0.00000000 +:BAN00012: 12 0.902998 0.935794 0.00000000 + Energy to separate low and high energystates: 0.48652 + + +:NOE : NUMBER OF ELECTRONS = 11.000 + +:FER : F E R M I - ENERGY(FERMI-SM.)= 0.7425168929 +:GMA : POTENTIAL AND CHARGE CUT-OFF 25.00 Ry**.5 + +:POS001: ATOM 1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 57.000 La1 + + LMMAX 5 + LM= 0 0 4 0 4 4 6 0 6 4 + +:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.5427 (RMT= 2.3500 ) +:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G +:QTL001: 1.9008 4.8724 0.6564 0.1124 0.0000 0.0000 0.0000 0.2760 0.3820 0.0000 0.0000 0.0000 + Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low +:EPL001: 1.8424 -1.6524 4.8053 -0.4647 0.0060 -0.4902 0.0016 -0.5121 + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi +:EPH001: 0.0584 0.6629 0.0671 0.6784 0.6504 0.6807 0.1109 0.6969 + +:CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 11.000000 + +:SUM : SUM OF EIGENVALUES = -4.099505275 + + + + QTL-B VALUE .EQ. 2.26690 in Band of energy 0.85622 ATOM= 1 L= 3 + Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L + + +:WARN : QTL-B value eq. 2.27 in Band of energy 0.85622 ATOM= 1 L= 3 +:WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new switch) diff --git a/tests/parsers/fixtures/scf123/failed_warning_qtl_b/prec3.scfc b/tests/parsers/fixtures/scf123/failed_warning_qtl_b/prec3.scfc new file mode 100644 index 0000000..1291f93 --- /dev/null +++ b/tests/parsers/fixtures/scf123/failed_warning_qtl_b/prec3.scfc @@ -0,0 +1,23 @@ + + 1.ATOM La1 14 CORE STATES +:1S 001: 1S -2844.626916491 Ry +:2S 001: 2S -451.603722440 Ry +:2PP001: 2P* -425.818818849 Ry +:2P 001: 2P -395.453149385 Ry +:3S 001: 3S -95.609425092 Ry +:3PP001: 3P* -84.743473754 Ry +:3P 001: 3P -78.825026722 Ry +:3DD001: 3D* -59.802608564 Ry +:3D 001: 3D -58.536475554 Ry +:4S 001: 4S -18.316561565 Ry +:4PP001: 4P* -14.319698285 Ry +:4P 001: 4P -13.061919368 Ry +:4DD001: 4D* -6.512860787 Ry +:4D 001: 4D -6.294684488 Ry + + TOTAL CORE CORRECTION STRESS TENSOR in Ry/Bohr^3, EQ. (6.48) + ************************************************************ +:STR_CORE001: 49.6288979909 0.0000000000 0.0000000000 +:STR_CORE002: 0.0000000000 49.6288979909 0.0000000000 +:STR_CORE003: 0.0000000000 0.0000000000 49.6288979909 + ************************************************************ diff --git a/tests/parsers/fixtures/scf123/failed_warning_qtl_b/prec3.scfm b/tests/parsers/fixtures/scf123/failed_warning_qtl_b/prec3.scfm new file mode 100644 index 0000000..1306b45 --- /dev/null +++ b/tests/parsers/fixtures/scf123/failed_warning_qtl_b/prec3.scfm @@ -0,0 +1,123 @@ +:CINT001 Core Integral Atom 1 45.99747078 + + DENSITY AT NUCLEUS + JATOM VALENCE SEMI-CORE CORE TOTAL +:RTO001: 1 494.969071 0.000000 537553.927911 538048.896982 + + CHARGES OF NEW CHARGE DENSITY +:NTO : INTERSTITIAL CHARGE = 3.457320 +:NPC : INTERSTITIAL CHARGE = 9.913620 +:NTO001: CHARGE SPHERE 1 = 53.540151 + +:NEC01: NUCLEAR AND ELECTRONIC CHARGE 57.00000 56.99747 + + CHARGES OF OLD CHARGE DENSITY +:OTO : INTERSTITIAL CHARGE = 3.459849 +:OPC : INTERSTITIAL CHARGE = 9.920873 +:OTO001: CHARGE SPHERE 1 = 53.540151 + +:NEC02: NUCLEAR AND ELECTRONIC CHARGE 57.00000 57.00000 + + CONVERGENCE TEST +:DTO001: DIFFERENCE IN SPHERE 1 = 0.0000003 + +:DIS : CHARGE DISTANCE ( 0.0000003 for atom 1 spin 1) 0.0000003 + +****************************************************** +* MULTISECANT MIXING VER9 RELEASE 10.8.3 * +* Standard Mode with step bound * +* Multisecant MSR1 Algorithm * +* Regularization 2.000E-04 * +* Minimum Greed 1.000E-03 * +* Max Number of Memory Steps 8 * +****************************************************** + + +:FULLRMS/Atom 0.0000005815 +:PLANE: PW /ATOM 5.98920 DISTAN 5.12E-07 % 8.56E-06 +:CHARG: CLM/ATOM 916.04645 DISTAN 2.75E-07 % 3.00E-08 + +Step History + Dmix Dmixt Red Pred Step Lambda MagAbs Beta + 2 4.6077E-01 2.5000E-02 2.77E-01 1.00E+00 2.19E-01 1.00E+00 4.85E-02 1.00E+00 + 3 4.6077E-01 1.6834E-01 8.01E-01 9.41E-01 2.19E-01 1.00E+00 8.42E-02 1.00E+00 + 4 7.5975E-01 4.7546E-01 3.63E-01 3.86E-01 6.44E-01 1.00E+00 1.98E-01 1.00E+00 + 5 1.0000E+00 1.0000E+00 8.64E-02 9.88E-02 1.36E+00 1.00E+00 1.52E-01 9.89E-01 + 6 1.0000E+00 1.0000E+00 1.43E-01 1.64E-01 7.01E+00 1.00E+00 6.75E-02 9.87E-01 + 7 1.0000E+00 1.0000E+00 4.22E-01 2.38E-01 2.11E+01 1.01E+00 2.91E-02 1.00E+00 + 8 7.5918E-01 7.5918E-01 9.41E-02 1.08E-01 3.23E+01 1.05E+00 1.87E-02 9.24E-01 + 9 1.0000E+00 1.0000E+00 9.05E-02 1.91E-01 1.00E+02 1.09E+00 5.46E-03 9.79E-01 + 10 1.0000E+00 1.0000E+00 -1.00E+00 1.63E-01 1.00E+02 1.12E+00 4.93E-04 9.92E-01 +: Number of Memory Steps 8 Skipping 1 + +:PREDicted Charge, CTotal, PW Trust 1.65E-06 1.65E-06 3.92E-06 +:PREDicted DMix, Beta, BLim 2.89E+00 9.85E-01 4.14E+00 + +Eigenvalues, unscaled except for SY+YY with Slambda= 1.16056 Ylambda= 1.00000 + # SY Real SY Imag SS YY SY+YY Real SY+YY Imag + 1 1.64174E+00 0.00000E+00 1.65749E+00 2.08838E+00 3.77003E+00 0.00000E+00 + 2 6.11280E-01 9.34253E-02 5.73442E-01 1.32971E+00 2.24908E+00 0.00000E+00 + 3 6.11280E-01 -9.34253E-02 2.38997E-01 7.14163E-01 1.44338E+00 0.00000E+00 + 4 1.54915E-01 0.00000E+00 1.06941E-01 2.11461E-01 3.83862E-01 0.00000E+00 + 5 6.74601E-02 0.00000E+00 6.31684E-02 6.84219E-02 1.48054E-01 0.00000E+00 + 6 2.49880E-03 0.00000E+00 2.47023E-03 2.50631E-03 5.39527E-03 0.00000E+00 + 7 7.64162E-05 0.00000E+00 7.11378E-05 8.18381E-05 1.70884E-04 0.00000E+00 + 8 1.24974E-05 0.00000E+00 1.16773E-05 1.33083E-05 2.77228E-05 0.00000E+00 + +: Singular value 3.808E+00 Weight 1.000E+00 Projection -7.113E-08 +: Singular value 2.260E+00 Weight 1.000E+00 Projection 4.941E-08 +: Singular value 1.429E+00 Weight 1.000E+00 Projection -5.478E-07 +: Singular value 3.830E-01 Weight 1.000E+00 Projection 3.880E-07 +: Singular value 1.478E-01 Weight 1.000E+00 Projection 9.217E-07 +: Singular value 5.391E-03 Weight 9.804E-01 Projection -1.592E-07 +: Singular value 1.709E-04 Weight 4.792E-02 Projection 8.338E-09 +: Singular value 2.772E-05 Weight 1.323E-03 Projection -1.133E-08 +:RANK : ACTIVE 6.03/8 = 75.37 % ; YY RANK 5.93/8 = 74.09 % +:DLIM : Beta Active 9.867E-01 +:TRUST: Step 1.00E+02 Charge 8.71E-03 (e) CTO 1.29E-02 (e) PW 7.29E-02 (e) +:DIRM : MEMORY 8/8 RED 0.12 PRED 0.16 NEXT 0.11 BETA 0.99 +:DIRP : |MSR1|= 3.942E-07 |PRATT|= 5.124E-07 ANGLE= 7.5 DEGREES +:DIRQ : |MSR1|= 1.445E-07 |PRATT|= 2.750E-07 ANGLE= 30.3 DEGREES +:DIRT : |MSR1|= 4.199E-07 |PRATT|= 5.815E-07 ANGLE= 16.1 DEGREES +:MIX : MSR1 REGULARIZATION: 7.62E-04 GREED: 1.00000 Newton 1.00 0.7221 + + CHARGES OF MIXED CHARGE DENSITY +:CTO : INTERSTITIAL CHARGE = 3.459849 +:CPC : INTERSTITIAL CHARGE = 9.920873 +:CTO001: CHARGE SPHERE 1 = 53.540151 + +:NEC03: NUCLEAR AND ELECTRONIC CHARGE 57.00000 57.00000 + +PW CHANGE H K L Current Change Residue +:PTO001: 0 0 0 5.69826065E-02 6.069E-10 1.516E-09 +:PTO002: -1 0 0 1.63807663E-01 -1.470E-09 -2.073E-09 +:PTO003: -1 -1 0 1.94369838E-01 4.141E-09 6.658E-09 +:PTO004: -1 -1 -1 7.69095460E-02 3.824E-09 6.055E-09 +:PTO005: -2 0 0 3.51853160E-02 1.589E-09 2.461E-09 +:PTO006: -2 -1 0 7.65438029E-02 1.040E-08 1.511E-08 +:PTO007: -2 -1 -1 3.73422197E-02 1.262E-08 1.774E-08 +:PTO008: -2 -2 0 6.84097883E-04 6.414E-09 8.377E-09 +:PTO009: -3 0 0 -8.19164861E-04 2.589E-09 3.083E-09 +:PTO010: -2 -2 -1 -7.06288364E-03 1.297E-08 1.671E-08 +:PTO011: -3 -1 0 -8.72070829E-03 1.058E-08 1.270E-08 +:PTO012: -3 -1 -1 -1.13192596E-02 1.035E-08 1.243E-08 + +:ENE : *WARNING** TOTAL ENERGY IN Ry = -16995.28934921 + + + ************************************************************ + TOTAL STRESS TENSOR, EQ. (6.187) + ************************************************************ + + + In Ry/Bohr^3 + +:STRESS_RY001: 49.6288979909 0.0000000000 0.0000000000 +:STRESS_RY002: 0.0000000000 49.6288979909 0.0000000000 +:STRESS_RY003: 0.0000000000 0.0000000000 49.6288979909 + + In GPa, 10 Kbar = 1 Gpa + +:STRESS_GPa001: 730066.7180919462 0.0000000000 0.0000000000 +:STRESS_GPa002: 0.0000000000 730066.7180919462 0.0000000000 +:STRESS_GPa003: 0.0000000000 0.0000000000 730066.7180919462 diff --git a/tests/parsers/fixtures/scf123/failed_warning_qtl_b/prec3k.dayfile b/tests/parsers/fixtures/scf123/failed_warning_qtl_b/prec3k.dayfile new file mode 100644 index 0000000..0e18dee --- /dev/null +++ b/tests/parsers/fixtures/scf123/failed_warning_qtl_b/prec3k.dayfile @@ -0,0 +1,86 @@ + +Calculating case in /psi13/scratch/aiida/scratch-aiida-284083/case +on psi13 with PID 18247 +using WIEN2k_21.1 (Release 12/4/2021) in /area51/WIEN2k_21 + + + start (Tue Mar 29 16:40:41 CEST 2022) with lapw0 (100/99 to go) + + cycle 1 (Tue Mar 29 16:40:41 CEST 2022) (100/99 to go) + +> lapw0 (16:40:42) 4.936u 0.016s 0:05.07 97.4% 0+0k 0+424io 0pf+0w +> lapw1 (16:40:47) 57.530u 6.804s 0:32.29 199.2% 0+0k 0+175248io 0pf+0w +> lapw2 (16:41:19) 9.317u 1.296s 0:05.48 193.4% 0+0k 0+3552io 0pf+0w +> lcore (16:41:25) 0.017u 0.021s 0:00.09 33.3% 0+0k 0+216io 0pf+0w +> mixer (16:41:25) 0.039u 0.019s 0:00.13 30.7% 0+0k 0+664io 0pf+0w +:ENERGY convergence: 0 0.000001 0 +:CHARGE convergence: 0 0.000001 0 +ec cc and fc_conv 0 0 1 + + cycle 2 (Tue Mar 29 16:41:26 CEST 2022) (99/98 to go) + +> lapw0 (16:41:26) 4.700u 0.039s 0:04.90 96.5% 0+0k 0+424io 0pf+0w +> lapw1 (16:41:31) 58.317u 6.463s 0:32.49 199.3% 0+0k 0+175248io 0pf+0w +> lapw2 (16:42:03) 9.510u 1.196s 0:05.61 190.7% 0+0k 0+3552io 0pf+0w +> lcore (16:42:09) 0.017u 0.026s 0:00.09 33.3% 0+0k 0+216io 0pf+0w +> mixer (16:42:09) 0.034u 0.025s 0:00.16 31.2% 0+0k 0+664io 0pf+0w +:ENERGY convergence: 0 0.000001 0 +:CHARGE convergence: 0 0.000001 0 +ec cc and fc_conv 0 0 1 + + cycle 3 (Tue Mar 29 16:42:10 CEST 2022) (98/97 to go) + +> lapw0 (16:42:10) 4.664u 0.044s 0:04.77 98.5% 0+0k 0+424io 0pf+0w +> lapw1 (16:42:15) 58.371u 6.957s 0:32.76 199.3% 0+0k 0+175248io 0pf+0w +> lapw2 (16:42:48) 9.424u 1.152s 0:05.47 193.2% 0+0k 0+3552io 0pf+0w +> lcore (16:42:53) 0.022u 0.019s 0:00.10 30.0% 0+0k 0+216io 0pf+0w +> mixer (16:42:54) 0.033u 0.025s 0:00.16 31.2% 0+0k 0+664io 0pf+0w +:ENERGY convergence: 1 0.000001 .0000000150000000 +:CHARGE convergence: 0 0.000001 .0001041 +ec cc and fc_conv 1 0 1 + + cycle 4 (Tue Mar 29 16:42:54 CEST 2022) (97/96 to go) + +> lapw0 (16:42:54) 4.630u 0.036s 0:04.73 98.5% 0+0k 0+424io 0pf+0w +> lapw1 (16:42:59) 58.021u 6.843s 0:33.08 196.0% 0+0k 0+175232io 0pf+0w +> lapw2 (16:43:32) 9.405u 1.204s 0:05.48 193.4% 0+0k 0+3552io 0pf+0w +> lcore (16:43:38) 0.016u 0.016s 0:00.09 22.2% 0+0k 0+216io 0pf+0w +> mixer (16:43:38) 0.049u 0.018s 0:00.16 31.2% 0+0k 0+664io 0pf+0w +:ENERGY convergence: 1 0.000001 .0000000150000000 +:CHARGE convergence: 0 0.000001 .0000265 +ec cc and fc_conv 1 0 1 + + cycle 5 (Tue Mar 29 16:43:39 CEST 2022) (96/95 to go) + +> lapw0 (16:43:39) 4.588u 0.051s 0:04.71 98.3% 0+0k 0+424io 0pf+0w +> lapw1 (16:43:44) 58.303u 6.639s 0:32.75 198.2% 0+0k 0+175232io 0pf+0w +> lapw2 (16:44:17) 9.416u 1.168s 0:05.48 192.8% 0+0k 0+3552io 0pf+0w +> lcore (16:44:22) 0.020u 0.015s 0:00.10 30.0% 0+0k 0+216io 0pf+0w +> mixer (16:44:23) 0.049u 0.019s 0:00.19 26.3% 0+0k 0+664io 0pf+0w +:ENERGY convergence: 1 0.000001 .0000000050000000 +:CHARGE convergence: 0 0.000001 .0000035 +ec cc and fc_conv 1 0 1 + + cycle 6 (Tue Mar 29 16:44:23 CEST 2022) (95/94 to go) + +> lapw0 (16:44:23) 4.644u 0.051s 0:04.78 98.1% 0+0k 0+424io 0pf+0w +> lapw1 (16:44:28) 57.852u 6.963s 0:32.53 199.2% 0+0k 0+175248io 0pf+0w +> lapw2 (16:45:01) 9.511u 1.248s 0:05.56 193.3% 0+0k 0+3552io 0pf+0w +> lcore (16:45:06) 0.022u 0.026s 0:00.12 33.3% 0+0k 0+216io 0pf+0w +> mixer (16:45:07) 0.037u 0.026s 0:00.18 27.7% 0+0k 0+664io 0pf+0w +:ENERGY convergence: 1 0.000001 .0000000050000000 +:CHARGE convergence: 0 0.000001 .0000051 +ec cc and fc_conv 1 0 1 + + cycle 7 (Tue Mar 29 16:45:07 CEST 2022) (94/93 to go) + +> lapw0 (16:45:07) 4.633u 0.056s 0:04.77 98.1% 0+0k 0+424io 0pf+0w +> lapw1 (16:45:12) 58.302u 7.283s 0:32.91 199.2% 0+0k 0+175240io 0pf+0w +> lapw2 (16:45:45) 9.710u 1.420s 0:05.75 193.5% 0+0k 0+3552io 0pf+0w +> lcore (16:45:51) 0.025u 0.014s 0:00.14 21.4% 0+0k 0+216io 0pf+0w +> mixer (16:45:52) 0.044u 0.022s 0:00.27 22.2% 0+0k 0+664io 0pf+0w +:ENERGY convergence: 1 0.000001 .0000000050000000 +:CHARGE convergence: 1 0.000001 -.0000009 +ec cc and fc_conv 1 1 1 + +> stop diff --git a/tests/parsers/fixtures/scf123/failed_warning_qtl_b/prec3k.in0 b/tests/parsers/fixtures/scf123/failed_warning_qtl_b/prec3k.in0 new file mode 100644 index 0000000..caedc72 --- /dev/null +++ b/tests/parsers/fixtures/scf123/failed_warning_qtl_b/prec3k.in0 @@ -0,0 +1,3 @@ +TOT XC_PBE (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_SCAN) +NR2V IFFT (R2V) + 50 50 50 3.00 1 NCON 9 # min IFFT-parameters, enhancement factor, iprint, NCON n diff --git a/tests/parsers/fixtures/scf123/failed_warning_qtl_b/prec3k.klist b/tests/parsers/fixtures/scf123/failed_warning_qtl_b/prec3k.klist new file mode 100644 index 0000000..f8dcee7 --- /dev/null +++ b/tests/parsers/fixtures/scf123/failed_warning_qtl_b/prec3k.klist @@ -0,0 +1,970 @@ + 1 0 0 0 33 1.0 -7.0 1.5 -1 k, div: ( 33 33 33) + 2 0 0 1 33 6.0 + 3 0 0 2 33 6.0 + 4 0 0 3 33 6.0 + 5 0 0 4 33 6.0 + 6 0 0 5 33 6.0 + 7 0 0 6 33 6.0 + 8 0 0 7 33 6.0 + 9 0 0 8 33 6.0 + 10 0 0 9 33 6.0 + 11 0 0 10 33 6.0 + 12 0 0 11 33 6.0 + 13 0 0 12 33 6.0 + 14 0 0 13 33 6.0 + 15 0 0 14 33 6.0 + 16 0 0 15 33 6.0 + 17 0 0 16 33 6.0 + 18 0 1 1 33 12.0 + 19 0 1 2 33 24.0 + 20 0 1 3 33 24.0 + 21 0 1 4 33 24.0 + 22 0 1 5 33 24.0 + 23 0 1 6 33 24.0 + 24 0 1 7 33 24.0 + 25 0 1 8 33 24.0 + 26 0 1 9 33 24.0 + 27 0 1 10 33 24.0 + 28 0 1 11 33 24.0 + 29 0 1 12 33 24.0 + 30 0 1 13 33 24.0 + 31 0 1 14 33 24.0 + 32 0 1 15 33 24.0 + 33 0 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100644 index 0000000..0c63ca1 --- /dev/null +++ b/tests/parsers/fixtures/scf123/failed_warning_qtl_b/prec3k.scf0 @@ -0,0 +1,41 @@ + Euler-Maclaurian Coulomb + Consistent 3/8+Simpson combinations at start/end + New Mode for Coulomb Integral + Extension of core to zero + LDM version in phi + Fifth-order quadrature in outwin + Lebedev-Laikov Grid in lapw0 + + + --------- +:ITE017: 17. ITERATION + --------- + +:NATO : 1 INDEPENDENT AND 1 TOTAL ATOMS IN UNITCELL + SUBSTANCE: ASE generated + + LATTICE = P +:POT : POTENTIAL OPTION EX_PBE EC_PBE VX_PBE VC_PBE +:LAT : LATTICE CONSTANTS= 6.16944 6.16944 6.16944 1.571 1.571 1.571 +:VOL : UNIT CELL VOLUME = 234.82116 + MODE OF CALCULATION IS = RELA + NON-SPINPOLARIZED CALCULATION +:IFFT : FFT-parameters: 150 150 150 Factor: 3.00 + + + CONVERGENCE PARAMETER FOR PSEUDOCHARGE: NCON= 9 + MAXIMAL VALUE OF RMT(JATOM)*ABSK(NKK) : RK =58.72192 + + +:VKCOUL : VK-COUL convergence: 0.377E-11 + Lebedev grid of 350 + :rho_min: 2.000000000000000E-008 1.000000000000000E-009 +:VCOUL001 ATOMNUMBER= 1 La1 VCOUL-ZERO = 0.14488E+00 +:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2497755E-03 +:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2497755E-03 +:DEN : DENSITY INTEGRAL = -6517.49838486 (Ry) + ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 + ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 +:VZERO:v0,v0c,v0x -0.73026 0.00000 -0.73026 v5,v5c,v5x -0.73026 0.00000 -0.73026 +:VZERY:v0,v0c,v0x -0.73026 0.00000 -0.73026 v5,v5c,v5x -0.73026 0.00000 -0.73026 +:VZERX:v0,v0c,v0x -6.07384 -4.72753 -1.34631 v5,v5c,v5x 2.31935 2.54159 -0.22225 diff --git a/tests/parsers/fixtures/scf123/failed_warning_qtl_b/prec3k.scf1 b/tests/parsers/fixtures/scf123/failed_warning_qtl_b/prec3k.scf1 new file mode 100644 index 0000000..9cb7d8d --- /dev/null +++ b/tests/parsers/fixtures/scf123/failed_warning_qtl_b/prec3k.scf1 @@ -0,0 +1,34 @@ +:LMAX-WF: 10 Non-Spherical LMAX: 8 + + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La1 +:e__0001: OVERALL ENERGY PARAMETER IS 0.5425 + OVERALL BASIS SET ON ATOM IS LAPW +:E0_0001: E( 0)= 0.5425 + APW+lo +:E0_0001: E( 0)= -1.6804 E(BOTTOM)= -2.368 E(TOP)= -0.992 4 5 180 + LOCAL ORBITAL +:E1_0001: E( 1)= 0.9425 + APW+lo +:E1_0001: E( 1)= -0.3218 E(BOTTOM)= -1.320 E(TOP)= 0.677 3 4 204 + LOCAL ORBITAL +:E2_0001: E( 2)= 0.5425 E(BOTTOM)= 0.328 E(TOP)= -200.000 2 -1 87 + APW+lo +:E2_0001: E( 2)= 0.5425 + LOCAL ORBITAL(SECDER) +:E3_0001: E( 3)= 0.6121 E(BOTTOM)= 0.612 E(TOP)= -200.000 0 -1 75 + APW+lo +:E3_0001: E( 3)= 0.6121 + LOCAL ORBITAL(SECDER) + + K= 0.000000 0.000000 0.000000 1 +:RKM : MATRIX SIZE 469LOs: 32 RKM=10.97 WEIGHT= 1.00 PGR: + EIGENVALUES ARE: +:EIG00001: -1.6870825 -0.4044680 -0.4044680 -0.4044680 0.5365231 +:EIG00006: 0.6543538 0.6543538 0.8854446 0.8854446 0.8854446 +:EIG00011: 0.9029286 0.9029286 0.9029286 0.9226068 1.2516773 +:EIG00016: 1.2516773 1.2516773 1.6506910 1.6506910 1.6506910 +:EIG00021: 1.8945451 1.9410050 1.9410050 2.1237605 2.1237605 +:EIG00026: 2.1237605 + ******************************************************** + +:KPT : NUMBER OF K-POINTS: 969 diff --git a/tests/parsers/fixtures/scf123/failed_warning_qtl_b/prec3k.scf2 b/tests/parsers/fixtures/scf123/failed_warning_qtl_b/prec3k.scf2 new file mode 100644 index 0000000..6987991 --- /dev/null +++ b/tests/parsers/fixtures/scf123/failed_warning_qtl_b/prec3k.scf2 @@ -0,0 +1,52 @@ + + + TEMP.-SMEARING WITH 0.00450 Ry + -S / Kb = -0.42636657 + -(T*S) = -0.00191865 + Chem Pot = 0.74250067 + Bandranges (emin - emax) and occupancy: +:BAN00001: 1 -1.687083 -1.625913 2.00000000 +:BAN00002: 2 -0.564925 -0.404468 2.00000000 +:BAN00003: 3 -0.538977 -0.387535 2.00000000 +:BAN00004: 4 -0.515805 -0.371688 2.00000000 +:BAN00005: 5 0.536523 0.744460 1.99514593 +:BAN00006: 6 0.654354 0.827298 0.79647734 +:BAN00007: 7 0.654354 0.861339 0.20837672 +:BAN00008: 8 0.800416 0.885445 0.00000001 +:BAN00009: 9 0.846633 0.896882 0.00000000 +:BAN00010: 10 0.869847 0.901805 0.00000000 +:BAN00011: 11 0.889449 0.913766 0.00000000 +:BAN00012: 12 0.902929 0.935089 0.00000000 + Energy to separate low and high energystates: 0.48652 + + +:NOE : NUMBER OF ELECTRONS = 11.000 + +:FER : F E R M I - ENERGY(FERMI-SM.)= 0.7425006744 +:GMA : POTENTIAL AND CHARGE CUT-OFF 25.00 Ry**.5 + +:POS001: ATOM 1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 57.000 La1 + + LMMAX 5 + LM= 0 0 4 0 4 4 6 0 6 4 + +:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.5426 (RMT= 2.3500 ) +:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G +:QTL001: 1.9008 4.8724 0.6565 0.1122 0.0000 0.0000 0.0000 0.2758 0.3824 0.0000 0.0000 0.0000 + Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low +:EPL001: 1.8424 -1.6525 4.8053 -0.4647 0.0060 -0.4902 0.0016 -0.5121 + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi +:EPH001: 0.0584 0.6629 0.0671 0.6784 0.6505 0.6807 0.1106 0.6967 + +:CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 11.000000 + +:SUM : SUM OF EIGENVALUES = -4.099713396 + + + + QTL-B VALUE .EQ. 2.17111 in Band of energy 0.84994 ATOM= 1 L= 3 + Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L + + +:WARN : QTL-B value eq. 2.17 in Band of energy 0.84994 ATOM= 1 L= 3 +:WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new switch) diff --git a/tests/parsers/fixtures/scf123/failed_warning_qtl_b/prec3k.scfc b/tests/parsers/fixtures/scf123/failed_warning_qtl_b/prec3k.scfc new file mode 100644 index 0000000..30c8f17 --- /dev/null +++ b/tests/parsers/fixtures/scf123/failed_warning_qtl_b/prec3k.scfc @@ -0,0 +1,23 @@ + + 1.ATOM La1 14 CORE STATES +:1S 001: 1S -2844.627001720 Ry +:2S 001: 2S -451.603818753 Ry +:2PP001: 2P* -425.818912697 Ry +:2P 001: 2P -395.453244105 Ry +:3S 001: 3S -95.609541148 Ry +:3PP001: 3P* -84.743588948 Ry +:3P 001: 3P -78.825142553 Ry +:3DD001: 3D* -59.802722109 Ry +:3D 001: 3D -58.536589383 Ry +:4S 001: 4S -18.316668426 Ry +:4PP001: 4P* -14.319803149 Ry +:4P 001: 4P -13.062022035 Ry +:4DD001: 4D* -6.512957786 Ry +:4D 001: 4D -6.294780679 Ry + + TOTAL CORE CORRECTION STRESS TENSOR in Ry/Bohr^3, EQ. (6.48) + ************************************************************ +:STR_CORE001: 49.6289032860 0.0000000000 0.0000000000 +:STR_CORE002: 0.0000000000 49.6289032860 0.0000000000 +:STR_CORE003: 0.0000000000 0.0000000000 49.6289032860 + ************************************************************ diff --git a/tests/parsers/fixtures/scf123/failed_warning_qtl_b/prec3k.scfm b/tests/parsers/fixtures/scf123/failed_warning_qtl_b/prec3k.scfm new file mode 100644 index 0000000..ddb2eb6 --- /dev/null +++ b/tests/parsers/fixtures/scf123/failed_warning_qtl_b/prec3k.scfm @@ -0,0 +1,117 @@ +:CINT001 Core Integral Atom 1 45.99747091 + + DENSITY AT NUCLEUS + JATOM VALENCE SEMI-CORE CORE TOTAL +:RTO001: 1 494.986525 0.000000 537553.928358 538048.914883 + + CHARGES OF NEW CHARGE DENSITY +:NTO : INTERSTITIAL CHARGE = 3.457388 +:NPC : INTERSTITIAL CHARGE = 9.913784 +:NTO001: CHARGE SPHERE 1 = 53.540083 + +:NEC01: NUCLEAR AND ELECTRONIC CHARGE 57.00000 56.99747 + + CHARGES OF OLD CHARGE DENSITY +:OTO : INTERSTITIAL CHARGE = 3.459917 +:OPC : INTERSTITIAL CHARGE = 9.921036 +:OTO001: CHARGE SPHERE 1 = 53.540083 + +:NEC02: NUCLEAR AND ELECTRONIC CHARGE 57.00000 57.00000 + + CONVERGENCE TEST +:DTO001: DIFFERENCE IN SPHERE 1 = 0.0000001 + +:DIS : CHARGE DISTANCE ( 0.0000001 for atom 1 spin 1) 0.0000001 + +****************************************************** +* MULTISECANT MIXING VER9 RELEASE 10.8.3 * +* Standard Mode with step bound * +* Multisecant MSR1 Algorithm * +* Regularization 2.000E-04 * +* Minimum Greed 1.000E-03 * +* Max Number of Memory Steps 8 * +****************************************************** + + +:FULLRMS/Atom 0.0000001922 +:PLANE: PW /ATOM 5.98926 DISTAN 1.47E-07 % 2.46E-06 +:CHARG: CLM/ATOM 916.04649 DISTAN 1.24E-07 % 1.35E-08 + +Step History + Dmix Dmixt Red Pred Step Lambda MagAbs Beta + 1 2.0315E-01 3.5000E-02 9.69E-01 1.00E+00 3.00E+00 1.00E+00 2.40E-05 1.00E+00 + 2 2.0315E-01 2.5000E-02 9.69E-01 1.00E+00 3.00E+00 1.00E+00 2.40E-05 1.00E+00 + 3 2.0315E-01 2.0315E-01 3.30E-01 4.75E-01 3.00E+00 1.00E+00 1.99E-03 1.00E+00 + 4 3.3859E-01 3.3859E-01 3.80E-01 9.67E-01 2.64E+00 1.18E+00 5.79E-04 1.00E+00 + 5 5.6432E-01 5.6432E-01 2.51E-01 5.58E-01 3.71E+00 1.09E+00 3.09E-04 1.00E+00 + 6 9.4053E-01 9.4053E-01 3.70E-01 3.44E-01 8.46E+00 1.06E+00 1.77E-04 1.00E+00 + 7 7.4609E-01 7.4609E-01 -1.00E+00 6.11E-02 1.40E+01 1.04E+00 1.09E-04 1.00E+00 +: Number of Memory Steps 6 Skipping 0 + +:PREDicted Charge, CTotal, PW Trust 2.27E-06 2.27E-06 1.04E-06 +:PREDicted DMix, Beta, BLim 1.89E+01 9.97E-01 9.97E+00 + +Eigenvalues, unscaled except for SY+YY with Slambda= 1.06697 Ylambda= 1.00000 + # SY Real SY Imag SS YY SY+YY Real SY+YY Imag + 1 1.64522E+00 0.00000E+00 1.76056E+00 1.66855E+00 3.41024E+00 0.00000E+00 + 2 8.74189E-01 0.00000E+00 6.81712E-01 1.27939E+00 2.19664E+00 0.00000E+00 + 3 1.28304E-01 0.00000E+00 6.44928E-02 2.19500E-01 3.85674E-01 0.00000E+00 + 4 8.54628E-11 0.00000E+00 2.23019E-03 3.18382E-03 6.02800E-03 0.00000E+00 + 5 5.94844E-04 0.00000E+00 4.53864E-04 7.83768E-04 1.41617E-03 0.00000E+00 + 6 2.74385E-03 0.00000E+00 1.64829E-11 4.43154E-10 5.33140E-10 0.00000E+00 + +: Singular value 3.435E+00 Weight 1.000E+00 Projection -6.890E-08 +: Singular value 2.185E+00 Weight 1.000E+00 Projection 1.417E-07 +: Singular value 3.849E-01 Weight 1.000E+00 Projection 3.996E-08 +: Singular value 6.027E-03 Weight 9.872E-01 Projection -5.066E-07 +: Singular value 1.416E-03 Weight 8.095E-01 Projection -3.115E-07 +: Singular value 5.331E-10 Weight 6.022E-13 Projection -2.885E-16 +:RANK : ACTIVE 4.80/6 = 79.94 % ; YY RANK 4.52/6 = 75.35 % +:DLIM : Beta Active 9.975E-01 +:TRUST: Step 1.00E+02 Charge 1.98E-03 (e) CTO 1.19E-02 (e) PW 2.81E-02 (e) +:DIRM : MEMORY 6/8 RED 0.02 PRED 0.06 NEXT 0.24 BETA 1.00 +:DIRP : |MSR1|= 1.240E-07 |PRATT|= 1.471E-07 ANGLE= 5.4 DEGREES +:DIRQ : |MSR1|= 7.960E-08 |PRATT|= 1.238E-07 ANGLE= 29.4 DEGREES +:DIRT : |MSR1|= 1.474E-07 |PRATT|= 1.922E-07 ANGLE= 19.3 DEGREES +:MIX : MSR1 REGULARIZATION: 6.87E-04 GREED: 1.00000 Newton 1.00 0.7665 + + CHARGES OF MIXED CHARGE DENSITY +:CTO : INTERSTITIAL CHARGE = 3.459917 +:CPC : INTERSTITIAL CHARGE = 9.921036 +:CTO001: CHARGE SPHERE 1 = 53.540083 + +:NEC03: NUCLEAR AND ELECTRONIC CHARGE 57.00000 57.00000 + +PW CHANGE H K L Current Change Residue +:PTO001: 0 0 0 5.69835894E-02 -1.873E-10 -9.524E-11 +:PTO002: -1 0 0 1.63810793E-01 -2.453E-09 -3.169E-09 +:PTO003: -1 -1 0 1.94367518E-01 -3.284E-09 -4.251E-09 +:PTO004: -1 -1 -1 7.69167955E-02 -3.415E-09 -3.812E-09 +:PTO005: -2 0 0 3.51793873E-02 -9.089E-10 -1.196E-09 +:PTO006: -2 -1 0 7.65344467E-02 -3.894E-09 -4.613E-09 +:PTO007: -2 -1 -1 3.73436213E-02 -4.205E-09 -4.586E-09 +:PTO008: -2 -2 0 6.81395831E-04 -7.242E-10 -7.931E-10 +:PTO009: -3 0 0 -8.23509758E-04 -4.426E-10 -4.568E-10 +:PTO010: -2 -2 -1 -7.06356521E-03 -1.239E-09 -1.265E-09 +:PTO011: -3 -1 0 -8.73211591E-03 -1.329E-09 -1.311E-09 +:PTO012: -3 -1 -1 -1.13265206E-02 -8.698E-10 -8.121E-10 + +:ENE : *WARNING** TOTAL ENERGY IN Ry = -16995.28934266 + + + ************************************************************ + TOTAL STRESS TENSOR, EQ. (6.187) + ************************************************************ + + + In Ry/Bohr^3 + +:STRESS_RY001: 49.6289032860 0.0000000000 0.0000000000 +:STRESS_RY002: 0.0000000000 49.6289032860 0.0000000000 +:STRESS_RY003: 0.0000000000 0.0000000000 49.6289032860 + + In GPa, 10 Kbar = 1 Gpa + +:STRESS_GPa001: 730066.7959856017 0.0000000000 0.0000000000 +:STRESS_GPa002: 0.0000000000 730066.7959856017 0.0000000000 +:STRESS_GPa003: 0.0000000000 0.0000000000 730066.7959856017 diff --git a/tests/parsers/test_scf123.py b/tests/parsers/test_scf123.py new file mode 100644 index 0000000..f999e82 --- /dev/null +++ b/tests/parsers/test_scf123.py @@ -0,0 +1,51 @@ +# -*- coding: utf-8 -*- +"""Tests for the :mod:`aiida_wien2k.parsers.scf123` module.""" +# pylint: disable=redefined-outer-name +from aiida_wien2k.calculations.run123_lapw import Wien2kRun123Lapw + + +def test_default(generate_calc_job_node, generate_parser, data_regression): + """Test parsing of default calculation.""" + node = generate_calc_job_node("wien2k-run123_lapw", "scf123", "default") + parser = generate_parser("wien2k-scf123-parser") + results, calcfunction = parser.parse_from_node(node, store_provenance=False) + + assert calcfunction.is_finished, calcfunction.exception + assert calcfunction.is_finished_ok, calcfunction.exit_message + data_regression.check({"scf_grep": results["scf_grep"].get_dict()}) + + +def test_failed_warning_converg(generate_calc_job_node, generate_parser, data_regression): + """Test parsing of exit code ``WARNING_CONVERG``.""" + node = generate_calc_job_node("wien2k-run123_lapw", "scf123", "failed_warning_converg") + parser = generate_parser("wien2k-scf123-parser") + results, calcfunction = parser.parse_from_node(node, store_provenance=False) + + assert calcfunction.is_finished, calcfunction.exception + assert calcfunction.is_failed, calcfunction.exit_status + assert calcfunction.exit_status == Wien2kRun123Lapw.exit_codes.WARNING_CONVERG.status + data_regression.check({"scf_grep": results["scf_grep"].get_dict()}) + + +def test_failed_warning_other(generate_calc_job_node, generate_parser, data_regression): + """Test parsing of exit code ``WARNING_OTHER``.""" + node = generate_calc_job_node("wien2k-run123_lapw", "scf123", "failed_warning_other") + parser = generate_parser("wien2k-scf123-parser") + results, calcfunction = parser.parse_from_node(node, store_provenance=False) + + assert calcfunction.is_finished, calcfunction.exception + assert calcfunction.is_failed, calcfunction.exit_status + assert calcfunction.exit_status == Wien2kRun123Lapw.exit_codes.WARNING_OTHER.status + data_regression.check({"scf_grep": results["scf_grep"].get_dict()}) + + +def test_failed_warning_qtl_b(generate_calc_job_node, generate_parser, data_regression): + """Test parsing of exit code ``WARNING_QTL_B``.""" + node = generate_calc_job_node("wien2k-run123_lapw", "scf123", "failed_warning_qtl_b") + parser = generate_parser("wien2k-scf123-parser") + results, calcfunction = parser.parse_from_node(node, store_provenance=False) + + assert calcfunction.is_finished, calcfunction.exception + assert calcfunction.is_failed, calcfunction.exit_status + assert calcfunction.exit_status == Wien2kRun123Lapw.exit_codes.WARNING_QTL_B.status + data_regression.check({"scf_grep": results["scf_grep"].get_dict()}) diff --git a/tests/parsers/test_scf123/test_failed_warning_converg.yml b/tests/parsers/test_scf123/test_failed_warning_converg.yml new file mode 100644 index 0000000..ccdefa5 --- /dev/null +++ b/tests/parsers/test_scf123/test_failed_warning_converg.yml @@ -0,0 +1,23 @@ +scf_grep: + EfermiRyd: 0.0924717656 + EtotRyd: -5962.95870588 + EtotRyd_prec3: -5962.95871963 + Iter: + - 15 + - 10 + Rmt: + - 2.35 + VolBohr3: 628.90691 + Warning_last: + - 'Warning: SCF not converged' + Warning_last_prec3: [] + atom_labels: + - Rb + fftmesh3k: 120 120 120 + kmesh3: 14 14 14 + kmesh3k: 24 24 24 + mTSRyd: '-0.00078387' + num_core_el: + - 28 + num_core_el_prec3: + - 28