From a06cfec205b37cd7fedfd16f4cdbd0292724aa69 Mon Sep 17 00:00:00 2001 From: Lorenzo <79980269+bastonero@users.noreply.github.com> Date: Sat, 15 Jun 2024 15:05:13 +0200 Subject: [PATCH 1/2] Basic implementation of `bands.x` An implementation that wraps the binary `bands.x` was missing. This program is used to find the symmetries of wavefunctions, to re-order the bands, and to perform basic post-processings, such as the calculation of the momentum operator. The current parser only performs basic parsing, with no specialized outputs for k-point wavefunction symmetries, nor momentum operator, nor bands. This can be, for instance, implemented over time depending on user request. --- pyproject.toml | 3 + .../calculations/bands.py | 39 + src/aiida_quantumespresso/parsers/bands.py | 27 + .../workflows/bands/__init__.py | 0 .../workflows/bands/base.py | 61 + tests/calculations/test_bands.py | 27 + .../test_bands/test_bands_default.in | 6 + tests/conftest.py | 23 +- .../parsers/fixtures/bands/default/aiida.out | 1813 +++++++++++++++++ tests/parsers/test_bands.py | 24 + .../parsers/test_bands/test_bands_default.yml | 2 + tests/workflows/bands/__init__.py | 0 tests/workflows/bands/test_base.py | 54 + 13 files changed, 2078 insertions(+), 1 deletion(-) create mode 100644 src/aiida_quantumespresso/calculations/bands.py create mode 100644 src/aiida_quantumespresso/parsers/bands.py create mode 100644 src/aiida_quantumespresso/workflows/bands/__init__.py create mode 100644 src/aiida_quantumespresso/workflows/bands/base.py create mode 100644 tests/calculations/test_bands.py create mode 100644 tests/calculations/test_bands/test_bands_default.in create mode 100644 tests/parsers/fixtures/bands/default/aiida.out create mode 100644 tests/parsers/test_bands.py create mode 100644 tests/parsers/test_bands/test_bands_default.yml create mode 100644 tests/workflows/bands/__init__.py create mode 100644 tests/workflows/bands/test_base.py diff --git a/pyproject.toml b/pyproject.toml index bb18c6e70..687b0fc89 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -86,6 +86,7 @@ aiida-quantumespresso = 'aiida_quantumespresso.cli:cmd_root' 'quantumespresso.seekpath_structure_analysis' = 'aiida_quantumespresso.calculations.functions.seekpath_structure_analysis:seekpath_structure_analysis' 'quantumespresso.xspectra' = 'aiida_quantumespresso.calculations.xspectra:XspectraCalculation' 'quantumespresso.open_grid' = 'aiida_quantumespresso.calculations.open_grid:OpenGridCalculation' +'quantumespresso.bands' = 'aiida_quantumespresso.calculations.bands:BandsCalculation' [project.entry-points.'aiida.data'] 'quantumespresso.force_constants' = 'aiida_quantumespresso.data.force_constants:ForceConstantsData' @@ -105,6 +106,7 @@ aiida-quantumespresso = 'aiida_quantumespresso.cli:cmd_root' 'quantumespresso.pw2wannier90' = 'aiida_quantumespresso.parsers.pw2wannier90:Pw2wannier90Parser' 'quantumespresso.xspectra' = 'aiida_quantumespresso.parsers.xspectra:XspectraParser' 'quantumespresso.open_grid' = 'aiida_quantumespresso.parsers.open_grid:OpenGridParser' +'quantumespresso.bands' = 'aiida_quantumespresso.parsers.bands:BandsParser' [project.entry-points.'aiida.tools.calculations'] 'quantumespresso.pw' = 'aiida_quantumespresso.tools.calculations.pw:PwCalculationTools' @@ -125,6 +127,7 @@ aiida-quantumespresso = 'aiida_quantumespresso.cli:cmd_root' 'quantumespresso.xps' = 'aiida_quantumespresso.workflows.xps:XpsWorkChain' 'quantumespresso.xspectra.core' = 'aiida_quantumespresso.workflows.xspectra.core:XspectraCoreWorkChain' 'quantumespresso.xspectra.crystal' = 'aiida_quantumespresso.workflows.xspectra.crystal:XspectraCrystalWorkChain' +'quantumespresso.bands.base' = 'aiida_quantumespresso.workflows.bands.base:BandsBaseWorkChain' [tool.flit.module] name = 'aiida_quantumespresso' diff --git a/src/aiida_quantumespresso/calculations/bands.py b/src/aiida_quantumespresso/calculations/bands.py new file mode 100644 index 000000000..1b58a4968 --- /dev/null +++ b/src/aiida_quantumespresso/calculations/bands.py @@ -0,0 +1,39 @@ +# -*- coding: utf-8 -*- +"""`CalcJob` implementation for the q2r.x code of Quantum ESPRESSO.""" + +from aiida import orm + +from aiida_quantumespresso.calculations.namelists import NamelistsCalculation + + +class BandsCalculation(NamelistsCalculation): + """`CalcJob` implementation for the bands.x code of Quantum ESPRESSO. + + bands.x code of the Quantum ESPRESSO distribution, re-orders bands, and computes band-related properties. + + It computes for instance the expectation value of the momentum operator: + . For more information, refer to http://www.quantum-espresso.org/ + """ + + _MOMENTUM_OPERATOR_NAME = 'momentum_operator.dat' + _BANDS_NAME = 'bands.dat' + + _default_namelists = ['BANDS'] + _blocked_keywords = [ + ('BANDS', 'outdir', NamelistsCalculation._OUTPUT_SUBFOLDER), # pylint: disable=protected-access + ('BANDS', 'prefix', NamelistsCalculation._PREFIX), # pylint: disable=protected-access + ('BANDS', 'filband', _BANDS_NAME), # pylint: disable=protected-access + ('BANDS', 'filp', _MOMENTUM_OPERATOR_NAME), # Momentum operator + ] + + _internal_retrieve_list = [] + _default_parser = 'quantumespresso.bands' + + @classmethod + def define(cls, spec): + """Define the process specification.""" + # yapf: disable + super().define(spec) + spec.input('parent_folder', valid_type=(orm.RemoteData, orm.FolderData), required=True) + spec.output('output_parameters', valid_type=orm.Dict) + # yapf: enable diff --git a/src/aiida_quantumespresso/parsers/bands.py b/src/aiida_quantumespresso/parsers/bands.py new file mode 100644 index 000000000..6c2665a84 --- /dev/null +++ b/src/aiida_quantumespresso/parsers/bands.py @@ -0,0 +1,27 @@ +# -*- coding: utf-8 -*- +from aiida.orm import Dict + +from aiida_quantumespresso.utils.mapping import get_logging_container + +from .base import BaseParser + + +class BandsParser(BaseParser): + """``Parser`` implementation for the ``BandsCalculation`` calculation job class.""" + + def parse(self, **kwargs): + """Parse the retrieved files of a ``BandsCalculation`` into output nodes.""" + logs = get_logging_container() + + _, parsed_data, logs = self.parse_stdout_from_retrieved(logs) + + base_exit_code = self.check_base_errors(logs) + if base_exit_code: + return self.exit(base_exit_code, logs) + + self.out('output_parameters', Dict(parsed_data)) + + if 'ERROR_OUTPUT_STDOUT_INCOMPLETE'in logs.error: + return self.exit(self.exit_codes.ERROR_OUTPUT_STDOUT_INCOMPLETE, logs) + + return self.exit(logs=logs) diff --git a/src/aiida_quantumespresso/workflows/bands/__init__.py b/src/aiida_quantumespresso/workflows/bands/__init__.py new file mode 100644 index 000000000..e69de29bb diff --git a/src/aiida_quantumespresso/workflows/bands/base.py b/src/aiida_quantumespresso/workflows/bands/base.py new file mode 100644 index 000000000..9e998ca4f --- /dev/null +++ b/src/aiida_quantumespresso/workflows/bands/base.py @@ -0,0 +1,61 @@ +# -*- coding: utf-8 -*- +"""Workchain to run a Quantum ESPRESSO bands.x calculation with automated error handling and restarts.""" +from aiida.common import AttributeDict +from aiida.engine import BaseRestartWorkChain, ProcessHandlerReport, process_handler, while_ +from aiida.plugins import CalculationFactory + +BandsCalculation = CalculationFactory('quantumespresso.bands') + + +class BandsBaseWorkChain(BaseRestartWorkChain): + """Workchain to run a Quantum ESPRESSO bands.x calculation with automated error handling and restarts.""" + + _process_class = BandsCalculation + + @classmethod + def define(cls, spec): + """Define the process specification.""" + # yapf: disable + super().define(spec) + spec.expose_inputs(BandsCalculation, namespace='bands') + spec.expose_outputs(BandsCalculation) + spec.outline( + cls.setup, + while_(cls.should_run_process)( + cls.run_process, + cls.inspect_process, + ), + cls.results, + ) + spec.exit_code(300, 'ERROR_UNRECOVERABLE_FAILURE', + message='The calculation failed with an unrecoverable error.') + # yapf: enable + + def setup(self): + """Call the `setup` of the `BaseRestartWorkChain` and then create the inputs dictionary in `self.ctx.inputs`. + + This `self.ctx.inputs` dictionary will be used by the `BaseRestartWorkChain` to submit the calculations in the + internal loop. + """ + super().setup() + self.ctx.restart_calc = None + self.ctx.inputs = AttributeDict(self.exposed_inputs(BandsCalculation, 'bands')) + + def report_error_handled(self, calculation, action): + """Report an action taken for a calculation that has failed. + + This should be called in a registered error handler if its condition is met and an action was taken. + + :param calculation: the failed calculation node + :param action: a string message with the action taken + """ + arguments = [calculation.process_label, calculation.pk, calculation.exit_status, calculation.exit_message] + self.report('{}<{}> failed with exit status {}: {}'.format(*arguments)) + self.report(f'Action taken: {action}') + + @process_handler(priority=600) + def handle_unrecoverable_failure(self, node): + """Handle calculations with an exit status below 400 which are unrecoverable, so abort the work chain.""" + if node.is_failed and node.exit_status < 400: + self.report_error_handled(node, 'unrecoverable error, aborting...') + return ProcessHandlerReport(True, self.exit_codes.ERROR_UNRECOVERABLE_FAILURE) diff --git a/tests/calculations/test_bands.py b/tests/calculations/test_bands.py new file mode 100644 index 000000000..e06b092f3 --- /dev/null +++ b/tests/calculations/test_bands.py @@ -0,0 +1,27 @@ +# -*- coding: utf-8 -*- +"""Tests for the `BandsCalculation` class.""" +# pylint: disable=protected-access +from aiida.common import datastructures + +from aiida_quantumespresso.calculations.bands import BandsCalculation + + +def test_bands_default(fixture_sandbox, generate_calc_job, generate_inputs_bands, file_regression): + """Test a default `BandsCalculation`.""" + entry_point_name = 'quantumespresso.bands' + + inputs = generate_inputs_bands() + calc_info = generate_calc_job(fixture_sandbox, entry_point_name, inputs) + + retrieve_list = [BandsCalculation._DEFAULT_OUTPUT_FILE] + BandsCalculation._internal_retrieve_list + + # Check the attributes of the returned `CalcInfo` + assert isinstance(calc_info, datastructures.CalcInfo) + assert sorted(calc_info.retrieve_list) == sorted(retrieve_list) + + with fixture_sandbox.open('aiida.in') as handle: + input_written = handle.read() + + # Checks on the files written to the sandbox folder as raw input + assert sorted(fixture_sandbox.get_content_list()) == sorted(['aiida.in']) + file_regression.check(input_written, encoding='utf-8', extension='.in') diff --git a/tests/calculations/test_bands/test_bands_default.in b/tests/calculations/test_bands/test_bands_default.in new file mode 100644 index 000000000..eec8daecd --- /dev/null +++ b/tests/calculations/test_bands/test_bands_default.in @@ -0,0 +1,6 @@ +&BANDS + filband = 'bands.dat' + filp = 'momentum_operator.dat' + outdir = './out/' + prefix = 'aiida' +/ diff --git a/tests/conftest.py b/tests/conftest.py index 8f9fffa32..ee465315d 100644 --- a/tests/conftest.py +++ b/tests/conftest.py @@ -1,5 +1,5 @@ # -*- coding: utf-8 -*- -# pylint: disable=redefined-outer-name,too-many-statements +# pylint: disable=redefined-outer-name,too-many-statements,too-many-lines """Initialise a text database and profile for pytest.""" from collections.abc import Mapping import io @@ -594,6 +594,27 @@ def _generate_inputs_q2r(): return _generate_inputs_q2r +@pytest.fixture +def generate_inputs_bands(fixture_sandbox, fixture_localhost, fixture_code, generate_remote_data): + """Generate default inputs for a `BandsCalculation.""" + + def _generate_inputs_bands(): + """Generate default inputs for a `BandsCalculation.""" + from aiida_quantumespresso.utils.resources import get_default_options + + inputs = { + 'code': fixture_code('quantumespresso.bands'), + 'parent_folder': generate_remote_data(fixture_localhost, fixture_sandbox.abspath, 'quantumespresso.pw'), + 'metadata': { + 'options': get_default_options() + } + } + + return inputs + + return _generate_inputs_bands + + @pytest.fixture def generate_inputs_ph( generate_calc_job_node, generate_structure, fixture_localhost, fixture_code, generate_kpoints_mesh diff --git a/tests/parsers/fixtures/bands/default/aiida.out b/tests/parsers/fixtures/bands/default/aiida.out new file mode 100644 index 000000000..e31b693e4 --- /dev/null +++ b/tests/parsers/fixtures/bands/default/aiida.out @@ -0,0 +1,1813 @@ + + Program BANDS v.7.1 starts on 12Jun2024 at 18:53:54 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI & OpenMP), running on 4 processor cores + Number of MPI processes: 4 + Threads/MPI process: 1 + + MPI processes distributed on 1 nodes + R & G space division: proc/nbgrp/npool/nimage = 4 + 0 MiB available memory on the printing compute node when the environment starts + + + Reading xml data from directory: + + ./tmp/graphene.save/ + + IMPORTANT: XC functional enforced from input : + Exchange-correlation= PZ + ( 1 1 0 0 0 0 0) + Any further DFT definition will be discarded + Please, verify this is what you really want + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 60 60 21 6086 6086 1343 + Max 61 61 22 6109 6109 1374 + Sum 241 241 85 24369 24369 5409 + + Using Slab Decomposition + + ----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D + The code is running with the 2D cutoff + Please refer to: + Sohier, T., Calandra, M., & Mauri, F. (2017), + Density functional perturbation theory for gated two-dimensional heterostructures: + Theoretical developments and application to flexural phonons in graphene. + Physical Review B, 96(7), 75448. https://doi.org/10.1103/PhysRevB.96.075448 + ----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D + Reading collected, re-writing distributed wavefunctions + high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 0.0000 + high-symmetry point: 0.0000 0.4619 0.0000 x coordinate 0.4619 + high-symmetry point: 0.0000-0.5774 0.0000 x coordinate 0.4619 + high-symmetry point: 0.0000-0.1155 0.0000 x coordinate 0.9238 + high-symmetry point: 0.1000 0.0577 0.0000 x coordinate 1.1238 + high-symmetry point: 0.1000 0.5196 0.0000 x coordinate 1.5856 + high-symmetry point: 0.1000-0.5196 0.0000 x coordinate 1.5856 + high-symmetry point: 0.1000-0.0577 0.0000 x coordinate 2.0475 + high-symmetry point: 0.2000 0.1155 0.0000 x coordinate 2.2475 + high-symmetry point: 0.2000 0.5774 0.0000 x coordinate 2.7094 + high-symmetry point: 0.2000-0.4619 0.0000 x coordinate 2.7094 + high-symmetry point: 0.2000 0.0000 0.0000 x coordinate 3.1713 + high-symmetry point: 0.3000 0.1732 0.0000 x coordinate 3.3713 + high-symmetry point: 0.3000 0.6351 0.0000 x coordinate 3.8332 + high-symmetry point: 0.3000-0.4041 0.0000 x coordinate 3.8332 + high-symmetry point: 0.3000 0.0577 0.0000 x coordinate 4.2950 + high-symmetry point: 0.4000 0.2309 0.0000 x coordinate 4.4950 + high-symmetry point: 0.4000 0.6928 0.0000 x coordinate 4.9569 + high-symmetry point: 0.4000-0.3464 0.0000 x coordinate 4.9569 + high-symmetry point: 0.4000 0.1155 0.0000 x coordinate 5.4188 + high-symmetry point: -0.5000-0.2887 0.0000 x coordinate 5.4188 + high-symmetry point: -0.5000 0.1732 0.0000 x coordinate 5.8807 + high-symmetry point: -0.5000-0.8660 0.0000 x coordinate 5.8807 + high-symmetry point: -0.5000-0.4041 0.0000 x coordinate 6.3426 + high-symmetry point: -0.4000-0.2309 0.0000 x coordinate 6.5426 + high-symmetry point: -0.4000 0.2309 0.0000 x coordinate 7.0044 + high-symmetry point: -0.4000-0.8083 0.0000 x coordinate 7.0044 + high-symmetry point: -0.4000-0.3464 0.0000 x coordinate 7.4663 + high-symmetry point: -0.3000-0.1732 0.0000 x coordinate 7.6663 + high-symmetry point: -0.3000 0.2887 0.0000 x coordinate 8.1282 + high-symmetry point: -0.3000-0.7506 0.0000 x coordinate 8.1282 + high-symmetry point: -0.3000-0.2887 0.0000 x coordinate 8.5901 + high-symmetry point: -0.2000-0.1155 0.0000 x coordinate 8.7901 + high-symmetry point: -0.2000 0.3464 0.0000 x coordinate 9.2520 + high-symmetry point: -0.2000-0.6928 0.0000 x coordinate 9.2520 + high-symmetry point: -0.2000-0.2309 0.0000 x coordinate 9.7138 + high-symmetry point: -0.1000-0.0577 0.0000 x coordinate 9.9138 + high-symmetry point: -0.1000 0.4041 0.0000 x coordinate 10.3757 + high-symmetry point: -0.1000-0.6351 0.0000 x coordinate 10.3757 + high-symmetry point: -0.1000-0.1732 0.0000 x coordinate 10.8376 + + Plottable bands (eV) written to file graphene.bands.gnu + Bands written to file graphene.bands + + ************************************************************************** + + xk=( 0.00000, 0.00000, 0.00000 ) + + point group C_1 (1) + there are 1 classes + the character table: + + E +A 1.00 + + the symmetry operations in each class and the name of the first element: + + E 1 + + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -23.96898 eV 1 --> A + e( 2 - 2) = -12.21932 eV 1 --> A + e( 3 - 4) = -7.48123 eV 2 --> 2 A + e( 5 - 5) = -1.19717 eV 1 --> A + e( 6 - 6) = -0.25428 eV 1 --> A + e( 7 - 7) = 0.58137 eV 1 --> A + e( 8 - 8) = 1.04259 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.11547, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -23.73473 eV 1 --> A + e( 2 - 2) = -11.93924 eV 1 --> A + e( 3 - 3) = -8.39053 eV 1 --> A + e( 4 - 4) = -7.96817 eV 1 --> A + e( 5 - 5) = -0.87869 eV 1 --> A + e( 6 - 6) = 0.06959 eV 1 --> A + e( 7 - 7) = 0.90807 eV 1 --> A + e( 8 - 8) = 1.36661 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.23094, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -23.02210 eV 1 --> A + e( 2 - 2) = -11.09370 eV 1 --> A + e( 3 - 3) = -10.57329 eV 1 --> A + e( 4 - 4) = -9.00084 eV 1 --> A + e( 5 - 5) = 0.07728 eV 1 --> A + e( 6 - 6) = 1.03842 eV 1 --> A + e( 7 - 7) = 1.88816 eV 1 --> A + e( 8 - 8) = 2.33497 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.34641, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -21.84851 eV 1 --> A + e( 2 - 2) = -13.19441 eV 1 --> A + e( 3 - 3) = -9.99799 eV 1 --> A + e( 4 - 4) = -9.73762 eV 1 --> A + e( 5 - 5) = 1.39770 eV 1 --> A + e( 6 - 6) = 1.66331 eV 1 --> A + e( 7 - 7) = 2.68915 eV 1 --> A + e( 8 - 8) = 3.30451 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.46188, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -20.25215 eV 1 --> A + e( 2 - 2) = -15.77906 eV 1 --> A + e( 3 - 3) = -10.68639 eV 1 --> A + e( 4 - 4) = -8.02356 eV 1 --> A + e( 5 - 5) = -1.33545 eV 1 --> A + e( 6 - 6) = 2.97736 eV 1 --> A + e( 7 - 7) = 3.89750 eV 1 --> A + e( 8 - 8) = 4.91060 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, -0.57735, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -18.62363 eV 1 --> A + e( 2 - 2) = -17.72252 eV 1 --> A + e( 3 - 3) = -10.93685 eV 1 --> A + e( 4 - 4) = -6.86812 eV 1 --> A + e( 5 - 5) = -2.87381 eV 1 --> A + e( 6 - 6) = 2.86046 eV 1 --> A + e( 7 - 7) = 6.62043 eV 1 --> A + e( 8 - 8) = 6.72398 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, -0.46188, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -20.25215 eV 1 --> A + e( 2 - 2) = -15.77906 eV 1 --> A + e( 3 - 3) = -10.68639 eV 1 --> A + e( 4 - 4) = -8.02356 eV 1 --> A + e( 5 - 5) = -1.33545 eV 1 --> A + e( 6 - 6) = 2.97736 eV 1 --> A + e( 7 - 7) = 3.89750 eV 1 --> A + e( 8 - 8) = 4.91064 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, -0.34641, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -21.84851 eV 1 --> A + e( 2 - 2) = -13.19441 eV 1 --> A + e( 3 - 3) = -9.99799 eV 1 --> A + e( 4 - 4) = -9.73762 eV 1 --> A + e( 5 - 5) = 1.39770 eV 1 --> A + e( 6 - 6) = 1.66331 eV 1 --> A + e( 7 - 7) = 2.68912 eV 1 --> A + e( 8 - 8) = 3.30283 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, -0.23094, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -23.02210 eV 1 --> A + e( 2 - 2) = -11.09370 eV 1 --> A + e( 3 - 3) = -10.57329 eV 1 --> A + e( 4 - 4) = -9.00084 eV 1 --> A + e( 5 - 5) = 0.07728 eV 1 --> A + e( 6 - 6) = 1.03842 eV 1 --> A + e( 7 - 7) = 1.88817 eV 1 --> A + e( 8 - 8) = 2.33495 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, -0.11547, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -23.73473 eV 1 --> A + e( 2 - 2) = -11.93924 eV 1 --> A + e( 3 - 3) = -8.39053 eV 1 --> A + e( 4 - 4) = -7.96817 eV 1 --> A + e( 5 - 5) = -0.87869 eV 1 --> A + e( 6 - 6) = 0.06959 eV 1 --> A + e( 7 - 7) = 0.90807 eV 1 --> A + e( 8 - 8) = 1.36661 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.10000, 0.05774, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -23.73473 eV 1 --> A + e( 2 - 2) = -11.93924 eV 1 --> A + e( 3 - 3) = -8.39053 eV 1 --> A + e( 4 - 4) = -7.96817 eV 1 --> A + e( 5 - 5) = -0.87868 eV 1 --> A + e( 6 - 6) = 0.06959 eV 1 --> A + e( 7 - 7) = 0.90806 eV 1 --> A + e( 8 - 8) = 1.36661 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.10000, 0.17321, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -23.26098 eV 1 --> A + e( 2 - 2) = -11.37317 eV 1 --> A + e( 3 - 3) = -9.74716 eV 1 --> A + e( 4 - 4) = -8.94203 eV 1 --> A + e( 5 - 5) = -0.24085 eV 1 --> A + e( 6 - 6) = 0.71682 eV 1 --> A + e( 7 - 7) = 1.56189 eV 1 --> A + e( 8 - 8) = 2.01421 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.10000, 0.28868, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -22.31658 eV 1 --> A + e( 2 - 2) = -11.90069 eV 1 --> A + e( 3 - 3) = -10.26715 eV 1 --> A + e( 4 - 4) = -10.19503 eV 1 --> A + e( 5 - 5) = 1.03301 eV 1 --> A + e( 6 - 6) = 1.99006 eV 1 --> A + e( 7 - 7) = 2.58086 eV 1 --> A + e( 8 - 8) = 2.86904 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.10000, 0.40415, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -20.92883 eV 1 --> A + e( 2 - 2) = -14.41844 eV 1 --> A + e( 3 - 3) = -11.12071 eV 1 --> A + e( 4 - 4) = -8.69923 eV 1 --> A + e( 5 - 5) = -0.12640 eV 1 --> A + e( 6 - 6) = 2.92797 eV 1 --> A + e( 7 - 7) = 3.93167 eV 1 --> A + e( 8 - 8) = 4.15396 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.10000, 0.51962, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -19.16493 eV 1 --> A + e( 2 - 2) = -16.80242 eV 1 --> A + e( 3 - 3) = -11.59825 eV 1 --> A + e( 4 - 4) = -7.02407 eV 1 --> A + e( 5 - 5) = -2.45723 eV 1 --> A + e( 6 - 6) = 3.91445 eV 1 --> A + e( 7 - 7) = 5.44012 eV 1 --> A + e( 8 - 8) = 6.38699 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.10000, -0.51962, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -19.16493 eV 1 --> A + e( 2 - 2) = -16.80242 eV 1 --> A + e( 3 - 3) = -11.59825 eV 1 --> A + e( 4 - 4) = -7.02407 eV 1 --> A + e( 5 - 5) = -2.45723 eV 1 --> A + e( 6 - 6) = 3.91445 eV 1 --> A + e( 7 - 7) = 5.44012 eV 1 --> A + e( 8 - 8) = 6.38699 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.10000, -0.40415, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -20.92883 eV 1 --> A + e( 2 - 2) = -14.41844 eV 1 --> A + e( 3 - 3) = -11.12071 eV 1 --> A + e( 4 - 4) = -8.69923 eV 1 --> A + e( 5 - 5) = -0.12640 eV 1 --> A + e( 6 - 6) = 2.92797 eV 1 --> A + e( 7 - 7) = 3.93170 eV 1 --> A + e( 8 - 8) = 4.15399 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.10000, -0.28868, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -22.31658 eV 1 --> A + e( 2 - 2) = -11.90069 eV 1 --> A + e( 3 - 3) = -10.26715 eV 1 --> A + e( 4 - 4) = -10.19503 eV 1 --> A + e( 5 - 5) = 1.03301 eV 1 --> A + e( 6 - 6) = 1.99006 eV 1 --> A + e( 7 - 7) = 2.58084 eV 1 --> A + e( 8 - 8) = 2.86905 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.10000, -0.17321, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -23.26098 eV 1 --> A + e( 2 - 2) = -11.37317 eV 1 --> A + e( 3 - 3) = -9.74716 eV 1 --> A + e( 4 - 4) = -8.94203 eV 1 --> A + e( 5 - 5) = -0.24085 eV 1 --> A + e( 6 - 6) = 0.71682 eV 1 --> A + e( 7 - 7) = 1.56193 eV 1 --> A + e( 8 - 8) = 2.01419 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.10000, -0.05774, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -23.73473 eV 1 --> A + e( 2 - 2) = -11.93924 eV 1 --> A + e( 3 - 3) = -8.39053 eV 1 --> A + e( 4 - 4) = -7.96817 eV 1 --> A + e( 5 - 5) = -0.87868 eV 1 --> A + e( 6 - 6) = 0.06959 eV 1 --> A + e( 7 - 7) = 0.90807 eV 1 --> A + e( 8 - 8) = 1.36661 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.20000, 0.11547, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -23.02210 eV 1 --> A + e( 2 - 2) = -11.09370 eV 1 --> A + e( 3 - 3) = -10.57329 eV 1 --> A + e( 4 - 4) = -9.00084 eV 1 --> A + e( 5 - 5) = 0.07728 eV 1 --> A + e( 6 - 6) = 1.03842 eV 1 --> A + e( 7 - 7) = 1.88817 eV 1 --> A + e( 8 - 8) = 2.33497 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.20000, 0.23094, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -22.31658 eV 1 --> A + e( 2 - 2) = -11.90069 eV 1 --> A + e( 3 - 3) = -10.26715 eV 1 --> A + e( 4 - 4) = -10.19503 eV 1 --> A + e( 5 - 5) = 1.03301 eV 1 --> A + e( 6 - 6) = 1.99006 eV 1 --> A + e( 7 - 7) = 2.58085 eV 1 --> A + e( 8 - 8) = 2.86903 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.20000, 0.34641, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -21.16169 eV 1 --> A + e( 2 - 2) = -13.35600 eV 1 --> A + e( 3 - 3) = -11.98671 eV 1 --> A + e( 4 - 4) = -8.93861 eV 1 --> A + e( 5 - 5) = 0.48524 eV 1 --> A + e( 6 - 6) = 2.61789 eV 1 --> A + e( 7 - 7) = 3.57940 eV 1 --> A + e( 8 - 8) = 4.50317 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.20000, 0.46188, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -19.58659 eV 1 --> A + e( 2 - 2) = -15.34298 eV 1 --> A + e( 3 - 3) = -13.05204 eV 1 --> A + e( 4 - 4) = -7.23563 eV 1 --> A + e( 5 - 5) = -1.75396 eV 1 --> A + e( 6 - 6) = 4.80382 eV 1 --> A + e( 7 - 7) = 5.58721 eV 1 --> A + e( 8 - 8) = 6.46248 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.20000, 0.57735, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -18.01291 eV 1 --> A + e( 2 - 2) = -17.13412 eV 1 --> A + e( 3 - 3) = -13.34619 eV 1 --> A + e( 4 - 4) = -6.00194 eV 1 --> A + e( 5 - 5) = -3.19976 eV 1 --> A + e( 6 - 6) = 6.33707 eV 1 --> A + e( 7 - 7) = 6.54868 eV 1 --> A + e( 8 - 8) = 7.39948 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.20000, -0.46188, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -19.58659 eV 1 --> A + e( 2 - 2) = -15.34298 eV 1 --> A + e( 3 - 3) = -13.05204 eV 1 --> A + e( 4 - 4) = -7.23563 eV 1 --> A + e( 5 - 5) = -1.75396 eV 1 --> A + e( 6 - 6) = 4.80382 eV 1 --> A + e( 7 - 7) = 5.58714 eV 1 --> A + e( 8 - 8) = 6.46247 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.20000, -0.34641, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -21.16169 eV 1 --> A + e( 2 - 2) = -13.35600 eV 1 --> A + e( 3 - 3) = -11.98671 eV 1 --> A + e( 4 - 4) = -8.93861 eV 1 --> A + e( 5 - 5) = 0.48524 eV 1 --> A + e( 6 - 6) = 2.61789 eV 1 --> A + e( 7 - 7) = 3.57939 eV 1 --> A + e( 8 - 8) = 4.50308 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.20000, -0.23094, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -22.31658 eV 1 --> A + e( 2 - 2) = -11.90069 eV 1 --> A + e( 3 - 3) = -10.26715 eV 1 --> A + e( 4 - 4) = -10.19503 eV 1 --> A + e( 5 - 5) = 1.03301 eV 1 --> A + e( 6 - 6) = 1.99011 eV 1 --> A + e( 7 - 7) = 2.58087 eV 1 --> A + e( 8 - 8) = 2.86910 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.20000, -0.11547, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -23.02210 eV 1 --> A + e( 2 - 2) = -11.09370 eV 1 --> A + e( 3 - 3) = -10.57329 eV 1 --> A + e( 4 - 4) = -9.00084 eV 1 --> A + e( 5 - 5) = 0.07728 eV 1 --> A + e( 6 - 6) = 1.03842 eV 1 --> A + e( 7 - 7) = 1.88814 eV 1 --> A + e( 8 - 8) = 2.33494 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.20000, 0.00000, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -23.26098 eV 1 --> A + e( 2 - 2) = -11.37317 eV 1 --> A + e( 3 - 3) = -9.74716 eV 1 --> A + e( 4 - 4) = -8.94203 eV 1 --> A + e( 5 - 5) = -0.24085 eV 1 --> A + e( 6 - 6) = 0.71682 eV 1 --> A + e( 7 - 7) = 1.56191 eV 1 --> A + e( 8 - 8) = 2.01417 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.30000, 0.17321, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -21.84851 eV 1 --> A + e( 2 - 2) = -13.19441 eV 1 --> A + e( 3 - 3) = -9.99799 eV 1 --> A + e( 4 - 4) = -9.73762 eV 1 --> A + e( 5 - 5) = 1.39770 eV 1 --> A + e( 6 - 6) = 1.66331 eV 1 --> A + e( 7 - 7) = 2.68910 eV 1 --> A + e( 8 - 8) = 3.30288 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.30000, 0.28868, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -20.92883 eV 1 --> A + e( 2 - 2) = -14.41844 eV 1 --> A + e( 3 - 3) = -11.12071 eV 1 --> A + e( 4 - 4) = -8.69923 eV 1 --> A + e( 5 - 5) = -0.12640 eV 1 --> A + e( 6 - 6) = 2.92797 eV 1 --> A + e( 7 - 7) = 3.93169 eV 1 --> A + e( 8 - 8) = 4.15406 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.30000, 0.40415, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -19.58659 eV 1 --> A + e( 2 - 2) = -15.34298 eV 1 --> A + e( 3 - 3) = -13.05204 eV 1 --> A + e( 4 - 4) = -7.23563 eV 1 --> A + e( 5 - 5) = -1.75396 eV 1 --> A + e( 6 - 6) = 4.80382 eV 1 --> A + e( 7 - 7) = 5.58713 eV 1 --> A + e( 8 - 8) = 6.46253 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.30000, 0.51962, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -17.92321 eV 1 --> A + e( 2 - 2) = -16.22274 eV 1 --> A + e( 3 - 3) = -14.73622 eV 1 --> A + e( 4 - 4) = -5.52558 eV 1 --> A + e( 5 - 5) = -3.46347 eV 1 --> A + e( 6 - 6) = 5.86283 eV 1 --> A + e( 7 - 7) = 7.15639 eV 1 --> A + e( 8 - 8) = 8.58658 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.30000, 0.63509, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -17.92321 eV 1 --> A + e( 2 - 2) = -16.22274 eV 1 --> A + e( 3 - 3) = -14.73622 eV 1 --> A + e( 4 - 4) = -5.52558 eV 1 --> A + e( 5 - 5) = -3.46347 eV 1 --> A + e( 6 - 6) = 5.86283 eV 1 --> A + e( 7 - 7) = 7.15640 eV 1 --> A + e( 8 - 8) = 8.58533 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.30000, -0.40415, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -19.58659 eV 1 --> A + e( 2 - 2) = -15.34298 eV 1 --> A + e( 3 - 3) = -13.05204 eV 1 --> A + e( 4 - 4) = -7.23563 eV 1 --> A + e( 5 - 5) = -1.75396 eV 1 --> A + e( 6 - 6) = 4.80382 eV 1 --> A + e( 7 - 7) = 5.58714 eV 1 --> A + e( 8 - 8) = 6.46237 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.30000, -0.28868, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -20.92883 eV 1 --> A + e( 2 - 2) = -14.41844 eV 1 --> A + e( 3 - 3) = -11.12071 eV 1 --> A + e( 4 - 4) = -8.69923 eV 1 --> A + e( 5 - 5) = -0.12640 eV 1 --> A + e( 6 - 6) = 2.92797 eV 1 --> A + e( 7 - 7) = 3.93168 eV 1 --> A + e( 8 - 8) = 4.15395 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.30000, -0.17321, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -21.84851 eV 1 --> A + e( 2 - 2) = -13.19441 eV 1 --> A + e( 3 - 3) = -9.99799 eV 1 --> A + e( 4 - 4) = -9.73762 eV 1 --> A + e( 5 - 5) = 1.39770 eV 1 --> A + e( 6 - 6) = 1.66331 eV 1 --> A + e( 7 - 7) = 2.68913 eV 1 --> A + e( 8 - 8) = 3.30285 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.30000, -0.05774, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -22.31658 eV 1 --> A + e( 2 - 2) = -11.90069 eV 1 --> A + e( 3 - 3) = -10.26715 eV 1 --> A + e( 4 - 4) = -10.19503 eV 1 --> A + e( 5 - 5) = 1.03301 eV 1 --> A + e( 6 - 6) = 1.99006 eV 1 --> A + e( 7 - 7) = 2.58085 eV 1 --> A + e( 8 - 8) = 2.86906 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.30000, 0.05774, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -22.31658 eV 1 --> A + e( 2 - 2) = -11.90069 eV 1 --> A + e( 3 - 3) = -10.26715 eV 1 --> A + e( 4 - 4) = -10.19503 eV 1 --> A + e( 5 - 5) = 1.03301 eV 1 --> A + e( 6 - 6) = 1.99006 eV 1 --> A + e( 7 - 7) = 2.58085 eV 1 --> A + e( 8 - 8) = 2.86903 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.40000, 0.23094, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -20.25215 eV 1 --> A + e( 2 - 2) = -15.77906 eV 1 --> A + e( 3 - 3) = -10.68639 eV 1 --> A + e( 4 - 4) = -8.02356 eV 1 --> A + e( 5 - 5) = -1.33545 eV 1 --> A + e( 6 - 6) = 2.97736 eV 1 --> A + e( 7 - 7) = 3.89750 eV 1 --> A + e( 8 - 8) = 4.91064 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.40000, 0.34641, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -19.16493 eV 1 --> A + e( 2 - 2) = -16.80242 eV 1 --> A + e( 3 - 3) = -11.59825 eV 1 --> A + e( 4 - 4) = -7.02407 eV 1 --> A + e( 5 - 5) = -2.45723 eV 1 --> A + e( 6 - 6) = 3.91445 eV 1 --> A + e( 7 - 7) = 5.44012 eV 1 --> A + e( 8 - 8) = 6.38699 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.40000, 0.46188, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -18.01291 eV 1 --> A + e( 2 - 2) = -17.13412 eV 1 --> A + e( 3 - 3) = -13.34619 eV 1 --> A + e( 4 - 4) = -6.00194 eV 1 --> A + e( 5 - 5) = -3.19976 eV 1 --> A + e( 6 - 6) = 6.33707 eV 1 --> A + e( 7 - 7) = 6.54869 eV 1 --> A + e( 8 - 8) = 7.39948 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.40000, 0.57735, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -17.92321 eV 1 --> A + e( 2 - 2) = -16.22274 eV 1 --> A + e( 3 - 3) = -14.73622 eV 1 --> A + e( 4 - 4) = -5.52558 eV 1 --> A + e( 5 - 5) = -3.46347 eV 1 --> A + e( 6 - 6) = 5.86285 eV 1 --> A + e( 7 - 7) = 7.15641 eV 1 --> A + e( 8 - 8) = 8.58507 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.40000, 0.69282, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -18.01291 eV 1 --> A + e( 2 - 2) = -17.13412 eV 1 --> A + e( 3 - 3) = -13.34619 eV 1 --> A + e( 4 - 4) = -6.00194 eV 1 --> A + e( 5 - 5) = -3.19976 eV 1 --> A + e( 6 - 6) = 6.33707 eV 1 --> A + e( 7 - 7) = 6.54869 eV 1 --> A + e( 8 - 8) = 7.39965 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.40000, -0.34641, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -19.16493 eV 1 --> A + e( 2 - 2) = -16.80242 eV 1 --> A + e( 3 - 3) = -11.59825 eV 1 --> A + e( 4 - 4) = -7.02407 eV 1 --> A + e( 5 - 5) = -2.45723 eV 1 --> A + e( 6 - 6) = 3.91445 eV 1 --> A + e( 7 - 7) = 5.44012 eV 1 --> A + e( 8 - 8) = 6.38699 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.40000, -0.23094, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -20.25215 eV 1 --> A + e( 2 - 2) = -15.77906 eV 1 --> A + e( 3 - 3) = -10.68639 eV 1 --> A + e( 4 - 4) = -8.02356 eV 1 --> A + e( 5 - 5) = -1.33545 eV 1 --> A + e( 6 - 6) = 2.97736 eV 1 --> A + e( 7 - 7) = 3.89749 eV 1 --> A + e( 8 - 8) = 4.91062 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.40000, -0.11547, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -20.92883 eV 1 --> A + e( 2 - 2) = -14.41844 eV 1 --> A + e( 3 - 3) = -11.12071 eV 1 --> A + e( 4 - 4) = -8.69923 eV 1 --> A + e( 5 - 5) = -0.12640 eV 1 --> A + e( 6 - 6) = 2.92797 eV 1 --> A + e( 7 - 7) = 3.93172 eV 1 --> A + e( 8 - 8) = 4.15399 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.40000, 0.00000, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -21.16169 eV 1 --> A + e( 2 - 2) = -13.35600 eV 1 --> A + e( 3 - 3) = -11.98671 eV 1 --> A + e( 4 - 4) = -8.93861 eV 1 --> A + e( 5 - 5) = 0.48524 eV 1 --> A + e( 6 - 6) = 2.61789 eV 1 --> A + e( 7 - 7) = 3.57941 eV 1 --> A + e( 8 - 8) = 4.50316 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.40000, 0.11547, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -20.92883 eV 1 --> A + e( 2 - 2) = -14.41844 eV 1 --> A + e( 3 - 3) = -11.12071 eV 1 --> A + e( 4 - 4) = -8.69923 eV 1 --> A + e( 5 - 5) = -0.12640 eV 1 --> A + e( 6 - 6) = 2.92797 eV 1 --> A + e( 7 - 7) = 3.93168 eV 1 --> A + e( 8 - 8) = 4.15400 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( -0.50000, -0.28868, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -18.62363 eV 1 --> A + e( 2 - 2) = -17.72252 eV 1 --> A + e( 3 - 3) = -10.93685 eV 1 --> A + e( 4 - 4) = -6.86812 eV 1 --> A + e( 5 - 5) = -2.87381 eV 1 --> A + e( 6 - 6) = 2.86046 eV 1 --> A + e( 7 - 7) = 6.62044 eV 1 --> A + e( 8 - 8) = 6.72397 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( -0.50000, -0.17321, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -19.16493 eV 1 --> A + e( 2 - 2) = -16.80242 eV 1 --> A + e( 3 - 3) = -11.59825 eV 1 --> A + e( 4 - 4) = -7.02407 eV 1 --> A + e( 5 - 5) = -2.45723 eV 1 --> A + e( 6 - 6) = 3.91445 eV 1 --> A + e( 7 - 7) = 5.44012 eV 1 --> A + e( 8 - 8) = 6.38699 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( -0.50000, -0.05774, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -19.58659 eV 1 --> A + e( 2 - 2) = -15.34298 eV 1 --> A + e( 3 - 3) = -13.05204 eV 1 --> A + e( 4 - 4) = -7.23563 eV 1 --> A + e( 5 - 5) = -1.75396 eV 1 --> A + e( 6 - 6) = 4.80382 eV 1 --> A + e( 7 - 7) = 5.58716 eV 1 --> A + e( 8 - 8) = 6.46264 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( -0.50000, 0.05774, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -19.58659 eV 1 --> A + e( 2 - 2) = -15.34298 eV 1 --> A + e( 3 - 3) = -13.05204 eV 1 --> A + e( 4 - 4) = -7.23563 eV 1 --> A + e( 5 - 5) = -1.75396 eV 1 --> A + e( 6 - 6) = 4.80382 eV 1 --> A + e( 7 - 7) = 5.58714 eV 1 --> A + e( 8 - 8) = 6.46260 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( -0.50000, 0.17321, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -19.16493 eV 1 --> A + e( 2 - 2) = -16.80242 eV 1 --> A + e( 3 - 3) = -11.59825 eV 1 --> A + e( 4 - 4) = -7.02407 eV 1 --> A + e( 5 - 5) = -2.45723 eV 1 --> A + e( 6 - 6) = 3.91445 eV 1 --> A + e( 7 - 7) = 5.44012 eV 1 --> A + e( 8 - 8) = 6.38699 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( -0.50000, -0.86603, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -18.62363 eV 1 --> A + e( 2 - 2) = -17.72252 eV 1 --> A + e( 3 - 3) = -10.93685 eV 1 --> A + e( 4 - 4) = -6.86812 eV 1 --> A + e( 5 - 5) = -2.87381 eV 1 --> A + e( 6 - 6) = 2.86046 eV 1 --> A + e( 7 - 7) = 6.62045 eV 1 --> A + e( 8 - 8) = 6.72398 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( -0.50000, -0.75056, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -19.16493 eV 1 --> A + e( 2 - 2) = -16.80242 eV 1 --> A + e( 3 - 3) = -11.59825 eV 1 --> A + e( 4 - 4) = -7.02407 eV 1 --> A + e( 5 - 5) = -2.45723 eV 1 --> A + e( 6 - 6) = 3.91445 eV 1 --> A + e( 7 - 7) = 5.44012 eV 1 --> A + e( 8 - 8) = 6.38701 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( -0.50000, -0.63509, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -19.58659 eV 1 --> A + e( 2 - 2) = -15.34298 eV 1 --> A + e( 3 - 3) = -13.05204 eV 1 --> A + e( 4 - 4) = -7.23563 eV 1 --> A + e( 5 - 5) = -1.75396 eV 1 --> A + e( 6 - 6) = 4.80382 eV 1 --> A + e( 7 - 7) = 5.58714 eV 1 --> A + e( 8 - 8) = 6.46253 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( -0.50000, -0.51962, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -19.58659 eV 1 --> A + e( 2 - 2) = -15.34298 eV 1 --> A + e( 3 - 3) = -13.05204 eV 1 --> A + e( 4 - 4) = -7.23563 eV 1 --> A + e( 5 - 5) = -1.75396 eV 1 --> A + e( 6 - 6) = 4.80382 eV 1 --> A + e( 7 - 7) = 5.58716 eV 1 --> A + e( 8 - 8) = 6.46252 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( -0.50000, -0.40415, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -19.16493 eV 1 --> A + e( 2 - 2) = -16.80242 eV 1 --> A + e( 3 - 3) = -11.59825 eV 1 --> A + e( 4 - 4) = -7.02407 eV 1 --> A + e( 5 - 5) = -2.45723 eV 1 --> A + e( 6 - 6) = 3.91445 eV 1 --> A + e( 7 - 7) = 5.44012 eV 1 --> A + e( 8 - 8) = 6.38699 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( -0.40000, -0.23094, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -20.25215 eV 1 --> A + e( 2 - 2) = -15.77906 eV 1 --> A + e( 3 - 3) = -10.68639 eV 1 --> A + e( 4 - 4) = -8.02356 eV 1 --> A + e( 5 - 5) = -1.33545 eV 1 --> A + e( 6 - 6) = 2.97736 eV 1 --> A + e( 7 - 7) = 3.89750 eV 1 --> A + e( 8 - 8) = 4.91063 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( -0.40000, -0.11547, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -20.92883 eV 1 --> A + e( 2 - 2) = -14.41844 eV 1 --> A + e( 3 - 3) = -11.12071 eV 1 --> A + e( 4 - 4) = -8.69923 eV 1 --> A + e( 5 - 5) = -0.12640 eV 1 --> A + e( 6 - 6) = 2.92797 eV 1 --> A + e( 7 - 7) = 3.93171 eV 1 --> A + e( 8 - 8) = 4.15401 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( -0.40000, 0.00000, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -21.16169 eV 1 --> A + e( 2 - 2) = -13.35600 eV 1 --> A + e( 3 - 3) = -11.98671 eV 1 --> A + e( 4 - 4) = -8.93861 eV 1 --> A + e( 5 - 5) = 0.48524 eV 1 --> A + e( 6 - 6) = 2.61789 eV 1 --> A + e( 7 - 7) = 3.57940 eV 1 --> A + e( 8 - 8) = 4.50316 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( -0.40000, 0.11547, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -20.92883 eV 1 --> A + e( 2 - 2) = -14.41844 eV 1 --> A + e( 3 - 3) = -11.12071 eV 1 --> A + e( 4 - 4) = -8.69923 eV 1 --> A + e( 5 - 5) = -0.12640 eV 1 --> A + e( 6 - 6) = 2.92797 eV 1 --> A + e( 7 - 7) = 3.93168 eV 1 --> A + e( 8 - 8) = 4.15391 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( -0.40000, 0.23094, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -20.25215 eV 1 --> A + e( 2 - 2) = -15.77906 eV 1 --> A + e( 3 - 3) = -10.68639 eV 1 --> A + e( 4 - 4) = -8.02356 eV 1 --> A + e( 5 - 5) = -1.33545 eV 1 --> A + e( 6 - 6) = 2.97736 eV 1 --> A + e( 7 - 7) = 3.89750 eV 1 --> A + e( 8 - 8) = 4.91064 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( -0.40000, -0.80829, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -19.16493 eV 1 --> A + e( 2 - 2) = -16.80242 eV 1 --> A + e( 3 - 3) = -11.59825 eV 1 --> A + e( 4 - 4) = -7.02407 eV 1 --> A + e( 5 - 5) = -2.45723 eV 1 --> A + e( 6 - 6) = 3.91445 eV 1 --> A + e( 7 - 7) = 5.44012 eV 1 --> A + e( 8 - 8) = 6.38699 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( -0.40000, -0.69282, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -18.01291 eV 1 --> A + e( 2 - 2) = -17.13412 eV 1 --> A + e( 3 - 3) = -13.34619 eV 1 --> A + e( 4 - 4) = -6.00194 eV 1 --> A + e( 5 - 5) = -3.19976 eV 1 --> A + e( 6 - 6) = 6.33707 eV 1 --> A + e( 7 - 7) = 6.54869 eV 1 --> A + e( 8 - 8) = 7.39953 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( -0.40000, -0.57735, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -17.92321 eV 1 --> A + e( 2 - 2) = -16.22274 eV 1 --> A + e( 3 - 3) = -14.73622 eV 1 --> A + e( 4 - 4) = -5.52558 eV 1 --> A + e( 5 - 5) = -3.46347 eV 1 --> A + e( 6 - 6) = 5.86283 eV 1 --> A + e( 7 - 7) = 7.15640 eV 1 --> A + e( 8 - 8) = 8.58724 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( -0.40000, -0.46188, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -18.01291 eV 1 --> A + e( 2 - 2) = -17.13412 eV 1 --> A + e( 3 - 3) = -13.34619 eV 1 --> A + e( 4 - 4) = -6.00194 eV 1 --> A + e( 5 - 5) = -3.19976 eV 1 --> A + e( 6 - 6) = 6.33707 eV 1 --> A + e( 7 - 7) = 6.54871 eV 1 --> A + e( 8 - 8) = 7.39947 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( -0.40000, -0.34641, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -19.16493 eV 1 --> A + e( 2 - 2) = -16.80242 eV 1 --> A + e( 3 - 3) = -11.59825 eV 1 --> A + e( 4 - 4) = -7.02407 eV 1 --> A + e( 5 - 5) = -2.45723 eV 1 --> A + e( 6 - 6) = 3.91445 eV 1 --> A + e( 7 - 7) = 5.44012 eV 1 --> A + e( 8 - 8) = 6.38704 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( -0.30000, -0.17321, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -21.84851 eV 1 --> A + e( 2 - 2) = -13.19441 eV 1 --> A + e( 3 - 3) = -9.99799 eV 1 --> A + e( 4 - 4) = -9.73762 eV 1 --> A + e( 5 - 5) = 1.39770 eV 1 --> A + e( 6 - 6) = 1.66331 eV 1 --> A + e( 7 - 7) = 2.68912 eV 1 --> A + e( 8 - 8) = 3.30344 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( -0.30000, -0.05774, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -22.31658 eV 1 --> A + e( 2 - 2) = -11.90069 eV 1 --> A + e( 3 - 3) = -10.26715 eV 1 --> A + e( 4 - 4) = -10.19503 eV 1 --> A + e( 5 - 5) = 1.03301 eV 1 --> A + e( 6 - 6) = 1.99006 eV 1 --> A + e( 7 - 7) = 2.58086 eV 1 --> A + e( 8 - 8) = 2.86904 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( -0.30000, 0.05774, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -22.31658 eV 1 --> A + e( 2 - 2) = -11.90069 eV 1 --> A + e( 3 - 3) = -10.26715 eV 1 --> A + e( 4 - 4) = -10.19503 eV 1 --> A + e( 5 - 5) = 1.03301 eV 1 --> A + e( 6 - 6) = 1.99006 eV 1 --> A + e( 7 - 7) = 2.58086 eV 1 --> A + e( 8 - 8) = 2.86905 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( -0.30000, 0.17321, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -21.84851 eV 1 --> A + e( 2 - 2) = -13.19441 eV 1 --> A + e( 3 - 3) = -9.99799 eV 1 --> A + e( 4 - 4) = -9.73762 eV 1 --> A + e( 5 - 5) = 1.39770 eV 1 --> A + e( 6 - 6) = 1.66331 eV 1 --> A + e( 7 - 7) = 2.68915 eV 1 --> A + e( 8 - 8) = 3.30280 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( -0.30000, 0.28868, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -20.92883 eV 1 --> A + e( 2 - 2) = -14.41844 eV 1 --> A + e( 3 - 3) = -11.12071 eV 1 --> A + e( 4 - 4) = -8.69923 eV 1 --> A + e( 5 - 5) = -0.12640 eV 1 --> A + e( 6 - 6) = 2.92797 eV 1 --> A + e( 7 - 7) = 3.93170 eV 1 --> A + e( 8 - 8) = 4.15394 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( -0.30000, -0.75056, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -19.58659 eV 1 --> A + e( 2 - 2) = -15.34298 eV 1 --> A + e( 3 - 3) = -13.05204 eV 1 --> A + e( 4 - 4) = -7.23563 eV 1 --> A + e( 5 - 5) = -1.75396 eV 1 --> A + e( 6 - 6) = 4.80382 eV 1 --> A + e( 7 - 7) = 5.58715 eV 1 --> A + e( 8 - 8) = 6.46256 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( -0.30000, -0.63509, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -17.92321 eV 1 --> A + e( 2 - 2) = -16.22274 eV 1 --> A + e( 3 - 3) = -14.73622 eV 1 --> A + e( 4 - 4) = -5.52558 eV 1 --> A + e( 5 - 5) = -3.46347 eV 1 --> A + e( 6 - 6) = 5.86283 eV 1 --> A + e( 7 - 7) = 7.15639 eV 1 --> A + e( 8 - 8) = 8.58611 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( -0.30000, -0.51962, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -17.92321 eV 1 --> A + e( 2 - 2) = -16.22274 eV 1 --> A + e( 3 - 3) = -14.73622 eV 1 --> A + e( 4 - 4) = -5.52558 eV 1 --> A + e( 5 - 5) = -3.46347 eV 1 --> A + e( 6 - 6) = 5.86283 eV 1 --> A + e( 7 - 7) = 7.15639 eV 1 --> A + e( 8 - 8) = 8.58544 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( -0.30000, -0.40415, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -19.58659 eV 1 --> A + e( 2 - 2) = -15.34298 eV 1 --> A + e( 3 - 3) = -13.05204 eV 1 --> A + e( 4 - 4) = -7.23563 eV 1 --> A + e( 5 - 5) = -1.75396 eV 1 --> A + e( 6 - 6) = 4.80382 eV 1 --> A + e( 7 - 7) = 5.58715 eV 1 --> A + e( 8 - 8) = 6.46256 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( -0.30000, -0.28868, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -20.92883 eV 1 --> A + e( 2 - 2) = -14.41844 eV 1 --> A + e( 3 - 3) = -11.12071 eV 1 --> A + e( 4 - 4) = -8.69923 eV 1 --> A + e( 5 - 5) = -0.12640 eV 1 --> A + e( 6 - 6) = 2.92797 eV 1 --> A + e( 7 - 7) = 3.93168 eV 1 --> A + e( 8 - 8) = 4.15396 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( -0.20000, -0.11547, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -23.02210 eV 1 --> A + e( 2 - 2) = -11.09370 eV 1 --> A + e( 3 - 3) = -10.57329 eV 1 --> A + e( 4 - 4) = -9.00084 eV 1 --> A + e( 5 - 5) = 0.07728 eV 1 --> A + e( 6 - 6) = 1.03842 eV 1 --> A + e( 7 - 7) = 1.88814 eV 1 --> A + e( 8 - 8) = 2.33498 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( -0.20000, 0.00000, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -23.26098 eV 1 --> A + e( 2 - 2) = -11.37317 eV 1 --> A + e( 3 - 3) = -9.74716 eV 1 --> A + e( 4 - 4) = -8.94203 eV 1 --> A + e( 5 - 5) = -0.24085 eV 1 --> A + e( 6 - 6) = 0.71682 eV 1 --> A + e( 7 - 7) = 1.56190 eV 1 --> A + e( 8 - 8) = 2.01416 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( -0.20000, 0.11547, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -23.02210 eV 1 --> A + e( 2 - 2) = -11.09370 eV 1 --> A + e( 3 - 3) = -10.57329 eV 1 --> A + e( 4 - 4) = -9.00084 eV 1 --> A + e( 5 - 5) = 0.07728 eV 1 --> A + e( 6 - 6) = 1.03842 eV 1 --> A + e( 7 - 7) = 1.88822 eV 1 --> A + e( 8 - 8) = 2.33509 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( -0.20000, 0.23094, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -22.31658 eV 1 --> A + e( 2 - 2) = -11.90069 eV 1 --> A + e( 3 - 3) = -10.26715 eV 1 --> A + e( 4 - 4) = -10.19503 eV 1 --> A + e( 5 - 5) = 1.03301 eV 1 --> A + e( 6 - 6) = 1.99006 eV 1 --> A + e( 7 - 7) = 2.58086 eV 1 --> A + e( 8 - 8) = 2.86904 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( -0.20000, 0.34641, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -21.16169 eV 1 --> A + e( 2 - 2) = -13.35600 eV 1 --> A + e( 3 - 3) = -11.98671 eV 1 --> A + e( 4 - 4) = -8.93861 eV 1 --> A + e( 5 - 5) = 0.48524 eV 1 --> A + e( 6 - 6) = 2.61789 eV 1 --> A + e( 7 - 7) = 3.57940 eV 1 --> A + e( 8 - 8) = 4.50312 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( -0.20000, -0.69282, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -19.58659 eV 1 --> A + e( 2 - 2) = -15.34298 eV 1 --> A + e( 3 - 3) = -13.05204 eV 1 --> A + e( 4 - 4) = -7.23563 eV 1 --> A + e( 5 - 5) = -1.75396 eV 1 --> A + e( 6 - 6) = 4.80382 eV 1 --> A + e( 7 - 7) = 5.58714 eV 1 --> A + e( 8 - 8) = 6.46260 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( -0.20000, -0.57735, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -18.01291 eV 1 --> A + e( 2 - 2) = -17.13412 eV 1 --> A + e( 3 - 3) = -13.34619 eV 1 --> A + e( 4 - 4) = -6.00194 eV 1 --> A + e( 5 - 5) = -3.19976 eV 1 --> A + e( 6 - 6) = 6.33707 eV 1 --> A + e( 7 - 7) = 6.54868 eV 1 --> A + e( 8 - 8) = 7.39948 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( -0.20000, -0.46188, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -19.58659 eV 1 --> A + e( 2 - 2) = -15.34298 eV 1 --> A + e( 3 - 3) = -13.05204 eV 1 --> A + e( 4 - 4) = -7.23563 eV 1 --> A + e( 5 - 5) = -1.75396 eV 1 --> A + e( 6 - 6) = 4.80382 eV 1 --> A + e( 7 - 7) = 5.58714 eV 1 --> A + e( 8 - 8) = 6.46243 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( -0.20000, -0.34641, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -21.16169 eV 1 --> A + e( 2 - 2) = -13.35600 eV 1 --> A + e( 3 - 3) = -11.98671 eV 1 --> A + e( 4 - 4) = -8.93861 eV 1 --> A + e( 5 - 5) = 0.48524 eV 1 --> A + e( 6 - 6) = 2.61789 eV 1 --> A + e( 7 - 7) = 3.57940 eV 1 --> A + e( 8 - 8) = 4.50326 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( -0.20000, -0.23094, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -22.31658 eV 1 --> A + e( 2 - 2) = -11.90069 eV 1 --> A + e( 3 - 3) = -10.26715 eV 1 --> A + e( 4 - 4) = -10.19503 eV 1 --> A + e( 5 - 5) = 1.03301 eV 1 --> A + e( 6 - 6) = 1.99006 eV 1 --> A + e( 7 - 7) = 2.58086 eV 1 --> A + e( 8 - 8) = 2.86903 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( -0.10000, -0.05774, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -23.73473 eV 1 --> A + e( 2 - 2) = -11.93924 eV 1 --> A + e( 3 - 3) = -8.39053 eV 1 --> A + e( 4 - 4) = -7.96817 eV 1 --> A + e( 5 - 5) = -0.87868 eV 1 --> A + e( 6 - 6) = 0.06959 eV 1 --> A + e( 7 - 7) = 0.90808 eV 1 --> A + e( 8 - 8) = 1.36662 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( -0.10000, 0.05774, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -23.73473 eV 1 --> A + e( 2 - 2) = -11.93924 eV 1 --> A + e( 3 - 3) = -8.39053 eV 1 --> A + e( 4 - 4) = -7.96817 eV 1 --> A + e( 5 - 5) = -0.87868 eV 1 --> A + e( 6 - 6) = 0.06959 eV 1 --> A + e( 7 - 7) = 0.90807 eV 1 --> A + e( 8 - 8) = 1.36661 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( -0.10000, 0.17321, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -23.26098 eV 1 --> A + e( 2 - 2) = -11.37317 eV 1 --> A + e( 3 - 3) = -9.74716 eV 1 --> A + e( 4 - 4) = -8.94203 eV 1 --> A + e( 5 - 5) = -0.24085 eV 1 --> A + e( 6 - 6) = 0.71682 eV 1 --> A + e( 7 - 7) = 1.56190 eV 1 --> A + e( 8 - 8) = 2.01416 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( -0.10000, 0.28868, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -22.31658 eV 1 --> A + e( 2 - 2) = -11.90069 eV 1 --> A + e( 3 - 3) = -10.26715 eV 1 --> A + e( 4 - 4) = -10.19503 eV 1 --> A + e( 5 - 5) = 1.03301 eV 1 --> A + e( 6 - 6) = 1.99006 eV 1 --> A + e( 7 - 7) = 2.58086 eV 1 --> A + e( 8 - 8) = 2.86903 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( -0.10000, 0.40415, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -20.92883 eV 1 --> A + e( 2 - 2) = -14.41844 eV 1 --> A + e( 3 - 3) = -11.12071 eV 1 --> A + e( 4 - 4) = -8.69923 eV 1 --> A + e( 5 - 5) = -0.12640 eV 1 --> A + e( 6 - 6) = 2.92797 eV 1 --> A + e( 7 - 7) = 3.93168 eV 1 --> A + e( 8 - 8) = 4.15390 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( -0.10000, -0.63509, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -19.16493 eV 1 --> A + e( 2 - 2) = -16.80242 eV 1 --> A + e( 3 - 3) = -11.59825 eV 1 --> A + e( 4 - 4) = -7.02407 eV 1 --> A + e( 5 - 5) = -2.45723 eV 1 --> A + e( 6 - 6) = 3.91445 eV 1 --> A + e( 7 - 7) = 5.44012 eV 1 --> A + e( 8 - 8) = 6.38699 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( -0.10000, -0.51962, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -19.16493 eV 1 --> A + e( 2 - 2) = -16.80242 eV 1 --> A + e( 3 - 3) = -11.59825 eV 1 --> A + e( 4 - 4) = -7.02407 eV 1 --> A + e( 5 - 5) = -2.45723 eV 1 --> A + e( 6 - 6) = 3.91445 eV 1 --> A + e( 7 - 7) = 5.44012 eV 1 --> A + e( 8 - 8) = 6.38699 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( -0.10000, -0.40415, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -20.92883 eV 1 --> A + e( 2 - 2) = -14.41844 eV 1 --> A + e( 3 - 3) = -11.12071 eV 1 --> A + e( 4 - 4) = -8.69923 eV 1 --> A + e( 5 - 5) = -0.12640 eV 1 --> A + e( 6 - 6) = 2.92797 eV 1 --> A + e( 7 - 7) = 3.93167 eV 1 --> A + e( 8 - 8) = 4.15395 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( -0.10000, -0.28868, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -22.31658 eV 1 --> A + e( 2 - 2) = -11.90069 eV 1 --> A + e( 3 - 3) = -10.26715 eV 1 --> A + e( 4 - 4) = -10.19503 eV 1 --> A + e( 5 - 5) = 1.03301 eV 1 --> A + e( 6 - 6) = 1.99006 eV 1 --> A + e( 7 - 7) = 2.58085 eV 1 --> A + e( 8 - 8) = 2.86908 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( -0.10000, -0.17321, 0.00000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -23.26098 eV 1 --> A + e( 2 - 2) = -11.37317 eV 1 --> A + e( 3 - 3) = -9.74716 eV 1 --> A + e( 4 - 4) = -8.94203 eV 1 --> A + e( 5 - 5) = -0.24085 eV 1 --> A + e( 6 - 6) = 0.71682 eV 1 --> A + e( 7 - 7) = 1.56190 eV 1 --> A + e( 8 - 8) = 2.01416 eV 1 --> A + + ************************************************************************** + + BANDS : 0.68s CPU 0.72s WALL + + + This run was terminated on: 18:53:55 12Jun2024 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/tests/parsers/test_bands.py b/tests/parsers/test_bands.py new file mode 100644 index 000000000..bdbecf565 --- /dev/null +++ b/tests/parsers/test_bands.py @@ -0,0 +1,24 @@ +# -*- coding: utf-8 -*- +"""Tests for the `BandsParser`.""" +from aiida import orm + + +def generate_inputs(): + """Return only those inputs that the parser will expect to be there.""" + return {} + + +def test_bands_default(fixture_localhost, generate_calc_job_node, generate_parser, data_regression): + """Test a default `bands.x` calculation.""" + entry_point_calc_job = 'quantumespresso.bands' + entry_point_parser = 'quantumespresso.bands' + + node = generate_calc_job_node(entry_point_calc_job, fixture_localhost, 'default', generate_inputs()) + parser = generate_parser(entry_point_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 + assert not orm.Log.collection.get_logs_for(node) + assert 'output_parameters' in results + data_regression.check(results['output_parameters'].get_dict()) diff --git a/tests/parsers/test_bands/test_bands_default.yml b/tests/parsers/test_bands/test_bands_default.yml new file mode 100644 index 000000000..fe5329099 --- /dev/null +++ b/tests/parsers/test_bands/test_bands_default.yml @@ -0,0 +1,2 @@ +code_version: '7.1' +wall_time_seconds: 0.72 diff --git a/tests/workflows/bands/__init__.py b/tests/workflows/bands/__init__.py new file mode 100644 index 000000000..e69de29bb diff --git a/tests/workflows/bands/test_base.py b/tests/workflows/bands/test_base.py new file mode 100644 index 000000000..2bd6d5528 --- /dev/null +++ b/tests/workflows/bands/test_base.py @@ -0,0 +1,54 @@ +# -*- coding: utf-8 -*- +# pylint: disable=no-member,redefined-outer-name +"""Tests for the `BandsBaseWorkChain` class.""" +from aiida.common import AttributeDict +from aiida.engine import ProcessHandlerReport +from plumpy import ProcessState +import pytest + +from aiida_quantumespresso.calculations.bands import BandsCalculation +from aiida_quantumespresso.workflows.bands.base import BandsBaseWorkChain + + +@pytest.fixture +def generate_workchain_bands(generate_workchain, generate_inputs_bands, generate_calc_job_node): + """Generate an instance of a `BandsBaseWorkChain`.""" + + def _generate_workchain_bands(exit_code=None): + entry_point = 'quantumespresso.bands.base' + process = generate_workchain(entry_point, {'bands': generate_inputs_bands()}) + + if exit_code is not None: + node = generate_calc_job_node() + node.set_process_state(ProcessState.FINISHED) + node.set_exit_status(exit_code.status) + + process.ctx.iteration = 1 + process.ctx.children = [node] + + return process + + return _generate_workchain_bands + + +def test_setup(generate_workchain_bands): + """Test `BandsBaseWorkChain.setup`.""" + process = generate_workchain_bands() + process.setup() + + assert process.ctx.restart_calc is None + assert isinstance(process.ctx.inputs, AttributeDict) + + +def test_handle_unrecoverable_failure(generate_workchain_bands): + """Test `BandsBaseWorkChain.handle_unrecoverable_failure`.""" + process = generate_workchain_bands(exit_code=BandsCalculation.exit_codes.ERROR_NO_RETRIEVED_FOLDER) + process.setup() + + result = process.handle_unrecoverable_failure(process.ctx.children[-1]) + assert isinstance(result, ProcessHandlerReport) + assert result.do_break + assert result.exit_code == BandsBaseWorkChain.exit_codes.ERROR_UNRECOVERABLE_FAILURE + + result = process.inspect_process() + assert result == BandsBaseWorkChain.exit_codes.ERROR_UNRECOVERABLE_FAILURE From d71f09c8c034414565d3a4fadb5358b3a48ff5d1 Mon Sep 17 00:00:00 2001 From: bastonero Date: Tue, 18 Jun 2024 14:29:12 +0000 Subject: [PATCH 2/2] Address review 1 --- .../calculations/bands.py | 4 +- .../parsers/fixtures/bands/default/aiida.out | 1793 +---------------- 2 files changed, 3 insertions(+), 1794 deletions(-) diff --git a/src/aiida_quantumespresso/calculations/bands.py b/src/aiida_quantumespresso/calculations/bands.py index 1b58a4968..a29af6012 100644 --- a/src/aiida_quantumespresso/calculations/bands.py +++ b/src/aiida_quantumespresso/calculations/bands.py @@ -1,5 +1,5 @@ # -*- coding: utf-8 -*- -"""`CalcJob` implementation for the q2r.x code of Quantum ESPRESSO.""" +"""`CalcJob` implementation for the bands.x code of Quantum ESPRESSO.""" from aiida import orm @@ -22,7 +22,7 @@ class BandsCalculation(NamelistsCalculation): _blocked_keywords = [ ('BANDS', 'outdir', NamelistsCalculation._OUTPUT_SUBFOLDER), # pylint: disable=protected-access ('BANDS', 'prefix', NamelistsCalculation._PREFIX), # pylint: disable=protected-access - ('BANDS', 'filband', _BANDS_NAME), # pylint: disable=protected-access + ('BANDS', 'filband', _BANDS_NAME), ('BANDS', 'filp', _MOMENTUM_OPERATOR_NAME), # Momentum operator ] diff --git a/tests/parsers/fixtures/bands/default/aiida.out b/tests/parsers/fixtures/bands/default/aiida.out index e31b693e4..21323f09d 100644 --- a/tests/parsers/fixtures/bands/default/aiida.out +++ b/tests/parsers/fixtures/bands/default/aiida.out @@ -10,1798 +10,7 @@ in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote - Parallel version (MPI & OpenMP), running on 4 processor cores - Number of MPI processes: 4 - Threads/MPI process: 1 - - MPI processes distributed on 1 nodes - R & G space division: proc/nbgrp/npool/nimage = 4 - 0 MiB available memory on the printing compute node when the environment starts - - - Reading xml data from directory: - - ./tmp/graphene.save/ - - IMPORTANT: XC functional enforced from input : - Exchange-correlation= PZ - ( 1 1 0 0 0 0 0) - Any further DFT definition will be discarded - Please, verify this is what you really want - - - Parallelization info - -------------------- - sticks: dense smooth PW G-vecs: dense smooth PW - Min 60 60 21 6086 6086 1343 - Max 61 61 22 6109 6109 1374 - Sum 241 241 85 24369 24369 5409 - - Using Slab Decomposition - - ----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D - The code is running with the 2D cutoff - Please refer to: - Sohier, T., Calandra, M., & Mauri, F. (2017), - Density functional perturbation theory for gated two-dimensional heterostructures: - Theoretical developments and application to flexural phonons in graphene. - Physical Review B, 96(7), 75448. https://doi.org/10.1103/PhysRevB.96.075448 - ----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D - Reading collected, re-writing distributed wavefunctions - high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 0.0000 - high-symmetry point: 0.0000 0.4619 0.0000 x coordinate 0.4619 - high-symmetry point: 0.0000-0.5774 0.0000 x coordinate 0.4619 - high-symmetry point: 0.0000-0.1155 0.0000 x coordinate 0.9238 - high-symmetry point: 0.1000 0.0577 0.0000 x coordinate 1.1238 - high-symmetry point: 0.1000 0.5196 0.0000 x coordinate 1.5856 - high-symmetry point: 0.1000-0.5196 0.0000 x coordinate 1.5856 - high-symmetry point: 0.1000-0.0577 0.0000 x coordinate 2.0475 - high-symmetry point: 0.2000 0.1155 0.0000 x coordinate 2.2475 - high-symmetry point: 0.2000 0.5774 0.0000 x coordinate 2.7094 - high-symmetry point: 0.2000-0.4619 0.0000 x coordinate 2.7094 - high-symmetry point: 0.2000 0.0000 0.0000 x coordinate 3.1713 - high-symmetry point: 0.3000 0.1732 0.0000 x coordinate 3.3713 - high-symmetry point: 0.3000 0.6351 0.0000 x coordinate 3.8332 - high-symmetry point: 0.3000-0.4041 0.0000 x coordinate 3.8332 - high-symmetry point: 0.3000 0.0577 0.0000 x coordinate 4.2950 - high-symmetry point: 0.4000 0.2309 0.0000 x coordinate 4.4950 - high-symmetry point: 0.4000 0.6928 0.0000 x coordinate 4.9569 - high-symmetry point: 0.4000-0.3464 0.0000 x coordinate 4.9569 - high-symmetry point: 0.4000 0.1155 0.0000 x coordinate 5.4188 - high-symmetry point: -0.5000-0.2887 0.0000 x coordinate 5.4188 - high-symmetry point: -0.5000 0.1732 0.0000 x coordinate 5.8807 - high-symmetry point: -0.5000-0.8660 0.0000 x coordinate 5.8807 - high-symmetry point: -0.5000-0.4041 0.0000 x coordinate 6.3426 - high-symmetry point: -0.4000-0.2309 0.0000 x coordinate 6.5426 - high-symmetry point: -0.4000 0.2309 0.0000 x coordinate 7.0044 - high-symmetry point: -0.4000-0.8083 0.0000 x coordinate 7.0044 - high-symmetry point: -0.4000-0.3464 0.0000 x coordinate 7.4663 - high-symmetry point: -0.3000-0.1732 0.0000 x coordinate 7.6663 - high-symmetry point: -0.3000 0.2887 0.0000 x coordinate 8.1282 - high-symmetry point: -0.3000-0.7506 0.0000 x coordinate 8.1282 - high-symmetry point: -0.3000-0.2887 0.0000 x coordinate 8.5901 - high-symmetry point: -0.2000-0.1155 0.0000 x coordinate 8.7901 - high-symmetry point: -0.2000 0.3464 0.0000 x coordinate 9.2520 - high-symmetry point: -0.2000-0.6928 0.0000 x coordinate 9.2520 - high-symmetry point: -0.2000-0.2309 0.0000 x coordinate 9.7138 - high-symmetry point: -0.1000-0.0577 0.0000 x coordinate 9.9138 - high-symmetry point: -0.1000 0.4041 0.0000 x coordinate 10.3757 - high-symmetry point: -0.1000-0.6351 0.0000 x coordinate 10.3757 - high-symmetry point: -0.1000-0.1732 0.0000 x coordinate 10.8376 - - Plottable bands (eV) written to file graphene.bands.gnu - Bands written to file graphene.bands - - ************************************************************************** - - xk=( 0.00000, 0.00000, 0.00000 ) - - point group C_1 (1) - there are 1 classes - the character table: - - E -A 1.00 - - the symmetry operations in each class and the name of the first element: - - E 1 - - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -23.96898 eV 1 --> A - e( 2 - 2) = -12.21932 eV 1 --> A - e( 3 - 4) = -7.48123 eV 2 --> 2 A - e( 5 - 5) = -1.19717 eV 1 --> A - e( 6 - 6) = -0.25428 eV 1 --> A - e( 7 - 7) = 0.58137 eV 1 --> A - e( 8 - 8) = 1.04259 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( 0.00000, 0.11547, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -23.73473 eV 1 --> A - e( 2 - 2) = -11.93924 eV 1 --> A - e( 3 - 3) = -8.39053 eV 1 --> A - e( 4 - 4) = -7.96817 eV 1 --> A - e( 5 - 5) = -0.87869 eV 1 --> A - e( 6 - 6) = 0.06959 eV 1 --> A - e( 7 - 7) = 0.90807 eV 1 --> A - e( 8 - 8) = 1.36661 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( 0.00000, 0.23094, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -23.02210 eV 1 --> A - e( 2 - 2) = -11.09370 eV 1 --> A - e( 3 - 3) = -10.57329 eV 1 --> A - e( 4 - 4) = -9.00084 eV 1 --> A - e( 5 - 5) = 0.07728 eV 1 --> A - e( 6 - 6) = 1.03842 eV 1 --> A - e( 7 - 7) = 1.88816 eV 1 --> A - e( 8 - 8) = 2.33497 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( 0.00000, 0.34641, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -21.84851 eV 1 --> A - e( 2 - 2) = -13.19441 eV 1 --> A - e( 3 - 3) = -9.99799 eV 1 --> A - e( 4 - 4) = -9.73762 eV 1 --> A - e( 5 - 5) = 1.39770 eV 1 --> A - e( 6 - 6) = 1.66331 eV 1 --> A - e( 7 - 7) = 2.68915 eV 1 --> A - e( 8 - 8) = 3.30451 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( 0.00000, 0.46188, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -20.25215 eV 1 --> A - e( 2 - 2) = -15.77906 eV 1 --> A - e( 3 - 3) = -10.68639 eV 1 --> A - e( 4 - 4) = -8.02356 eV 1 --> A - e( 5 - 5) = -1.33545 eV 1 --> A - e( 6 - 6) = 2.97736 eV 1 --> A - e( 7 - 7) = 3.89750 eV 1 --> A - e( 8 - 8) = 4.91060 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( 0.00000, -0.57735, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -18.62363 eV 1 --> A - e( 2 - 2) = -17.72252 eV 1 --> A - e( 3 - 3) = -10.93685 eV 1 --> A - e( 4 - 4) = -6.86812 eV 1 --> A - e( 5 - 5) = -2.87381 eV 1 --> A - e( 6 - 6) = 2.86046 eV 1 --> A - e( 7 - 7) = 6.62043 eV 1 --> A - e( 8 - 8) = 6.72398 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( 0.00000, -0.46188, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -20.25215 eV 1 --> A - e( 2 - 2) = -15.77906 eV 1 --> A - e( 3 - 3) = -10.68639 eV 1 --> A - e( 4 - 4) = -8.02356 eV 1 --> A - e( 5 - 5) = -1.33545 eV 1 --> A - e( 6 - 6) = 2.97736 eV 1 --> A - e( 7 - 7) = 3.89750 eV 1 --> A - e( 8 - 8) = 4.91064 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( 0.00000, -0.34641, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -21.84851 eV 1 --> A - e( 2 - 2) = -13.19441 eV 1 --> A - e( 3 - 3) = -9.99799 eV 1 --> A - e( 4 - 4) = -9.73762 eV 1 --> A - e( 5 - 5) = 1.39770 eV 1 --> A - e( 6 - 6) = 1.66331 eV 1 --> A - e( 7 - 7) = 2.68912 eV 1 --> A - e( 8 - 8) = 3.30283 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( 0.00000, -0.23094, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -23.02210 eV 1 --> A - e( 2 - 2) = -11.09370 eV 1 --> A - e( 3 - 3) = -10.57329 eV 1 --> A - e( 4 - 4) = -9.00084 eV 1 --> A - e( 5 - 5) = 0.07728 eV 1 --> A - e( 6 - 6) = 1.03842 eV 1 --> A - e( 7 - 7) = 1.88817 eV 1 --> A - e( 8 - 8) = 2.33495 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( 0.00000, -0.11547, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -23.73473 eV 1 --> A - e( 2 - 2) = -11.93924 eV 1 --> A - e( 3 - 3) = -8.39053 eV 1 --> A - e( 4 - 4) = -7.96817 eV 1 --> A - e( 5 - 5) = -0.87869 eV 1 --> A - e( 6 - 6) = 0.06959 eV 1 --> A - e( 7 - 7) = 0.90807 eV 1 --> A - e( 8 - 8) = 1.36661 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( 0.10000, 0.05774, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -23.73473 eV 1 --> A - e( 2 - 2) = -11.93924 eV 1 --> A - e( 3 - 3) = -8.39053 eV 1 --> A - e( 4 - 4) = -7.96817 eV 1 --> A - e( 5 - 5) = -0.87868 eV 1 --> A - e( 6 - 6) = 0.06959 eV 1 --> A - e( 7 - 7) = 0.90806 eV 1 --> A - e( 8 - 8) = 1.36661 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( 0.10000, 0.17321, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -23.26098 eV 1 --> A - e( 2 - 2) = -11.37317 eV 1 --> A - e( 3 - 3) = -9.74716 eV 1 --> A - e( 4 - 4) = -8.94203 eV 1 --> A - e( 5 - 5) = -0.24085 eV 1 --> A - e( 6 - 6) = 0.71682 eV 1 --> A - e( 7 - 7) = 1.56189 eV 1 --> A - e( 8 - 8) = 2.01421 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( 0.10000, 0.28868, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -22.31658 eV 1 --> A - e( 2 - 2) = -11.90069 eV 1 --> A - e( 3 - 3) = -10.26715 eV 1 --> A - e( 4 - 4) = -10.19503 eV 1 --> A - e( 5 - 5) = 1.03301 eV 1 --> A - e( 6 - 6) = 1.99006 eV 1 --> A - e( 7 - 7) = 2.58086 eV 1 --> A - e( 8 - 8) = 2.86904 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( 0.10000, 0.40415, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -20.92883 eV 1 --> A - e( 2 - 2) = -14.41844 eV 1 --> A - e( 3 - 3) = -11.12071 eV 1 --> A - e( 4 - 4) = -8.69923 eV 1 --> A - e( 5 - 5) = -0.12640 eV 1 --> A - e( 6 - 6) = 2.92797 eV 1 --> A - e( 7 - 7) = 3.93167 eV 1 --> A - e( 8 - 8) = 4.15396 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( 0.10000, 0.51962, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -19.16493 eV 1 --> A - e( 2 - 2) = -16.80242 eV 1 --> A - e( 3 - 3) = -11.59825 eV 1 --> A - e( 4 - 4) = -7.02407 eV 1 --> A - e( 5 - 5) = -2.45723 eV 1 --> A - e( 6 - 6) = 3.91445 eV 1 --> A - e( 7 - 7) = 5.44012 eV 1 --> A - e( 8 - 8) = 6.38699 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( 0.10000, -0.51962, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -19.16493 eV 1 --> A - e( 2 - 2) = -16.80242 eV 1 --> A - e( 3 - 3) = -11.59825 eV 1 --> A - e( 4 - 4) = -7.02407 eV 1 --> A - e( 5 - 5) = -2.45723 eV 1 --> A - e( 6 - 6) = 3.91445 eV 1 --> A - e( 7 - 7) = 5.44012 eV 1 --> A - e( 8 - 8) = 6.38699 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( 0.10000, -0.40415, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -20.92883 eV 1 --> A - e( 2 - 2) = -14.41844 eV 1 --> A - e( 3 - 3) = -11.12071 eV 1 --> A - e( 4 - 4) = -8.69923 eV 1 --> A - e( 5 - 5) = -0.12640 eV 1 --> A - e( 6 - 6) = 2.92797 eV 1 --> A - e( 7 - 7) = 3.93170 eV 1 --> A - e( 8 - 8) = 4.15399 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( 0.10000, -0.28868, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -22.31658 eV 1 --> A - e( 2 - 2) = -11.90069 eV 1 --> A - e( 3 - 3) = -10.26715 eV 1 --> A - e( 4 - 4) = -10.19503 eV 1 --> A - e( 5 - 5) = 1.03301 eV 1 --> A - e( 6 - 6) = 1.99006 eV 1 --> A - e( 7 - 7) = 2.58084 eV 1 --> A - e( 8 - 8) = 2.86905 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( 0.10000, -0.17321, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -23.26098 eV 1 --> A - e( 2 - 2) = -11.37317 eV 1 --> A - e( 3 - 3) = -9.74716 eV 1 --> A - e( 4 - 4) = -8.94203 eV 1 --> A - e( 5 - 5) = -0.24085 eV 1 --> A - e( 6 - 6) = 0.71682 eV 1 --> A - e( 7 - 7) = 1.56193 eV 1 --> A - e( 8 - 8) = 2.01419 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( 0.10000, -0.05774, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -23.73473 eV 1 --> A - e( 2 - 2) = -11.93924 eV 1 --> A - e( 3 - 3) = -8.39053 eV 1 --> A - e( 4 - 4) = -7.96817 eV 1 --> A - e( 5 - 5) = -0.87868 eV 1 --> A - e( 6 - 6) = 0.06959 eV 1 --> A - e( 7 - 7) = 0.90807 eV 1 --> A - e( 8 - 8) = 1.36661 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( 0.20000, 0.11547, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -23.02210 eV 1 --> A - e( 2 - 2) = -11.09370 eV 1 --> A - e( 3 - 3) = -10.57329 eV 1 --> A - e( 4 - 4) = -9.00084 eV 1 --> A - e( 5 - 5) = 0.07728 eV 1 --> A - e( 6 - 6) = 1.03842 eV 1 --> A - e( 7 - 7) = 1.88817 eV 1 --> A - e( 8 - 8) = 2.33497 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( 0.20000, 0.23094, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -22.31658 eV 1 --> A - e( 2 - 2) = -11.90069 eV 1 --> A - e( 3 - 3) = -10.26715 eV 1 --> A - e( 4 - 4) = -10.19503 eV 1 --> A - e( 5 - 5) = 1.03301 eV 1 --> A - e( 6 - 6) = 1.99006 eV 1 --> A - e( 7 - 7) = 2.58085 eV 1 --> A - e( 8 - 8) = 2.86903 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( 0.20000, 0.34641, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -21.16169 eV 1 --> A - e( 2 - 2) = -13.35600 eV 1 --> A - e( 3 - 3) = -11.98671 eV 1 --> A - e( 4 - 4) = -8.93861 eV 1 --> A - e( 5 - 5) = 0.48524 eV 1 --> A - e( 6 - 6) = 2.61789 eV 1 --> A - e( 7 - 7) = 3.57940 eV 1 --> A - e( 8 - 8) = 4.50317 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( 0.20000, 0.46188, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -19.58659 eV 1 --> A - e( 2 - 2) = -15.34298 eV 1 --> A - e( 3 - 3) = -13.05204 eV 1 --> A - e( 4 - 4) = -7.23563 eV 1 --> A - e( 5 - 5) = -1.75396 eV 1 --> A - e( 6 - 6) = 4.80382 eV 1 --> A - e( 7 - 7) = 5.58721 eV 1 --> A - e( 8 - 8) = 6.46248 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( 0.20000, 0.57735, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -18.01291 eV 1 --> A - e( 2 - 2) = -17.13412 eV 1 --> A - e( 3 - 3) = -13.34619 eV 1 --> A - e( 4 - 4) = -6.00194 eV 1 --> A - e( 5 - 5) = -3.19976 eV 1 --> A - e( 6 - 6) = 6.33707 eV 1 --> A - e( 7 - 7) = 6.54868 eV 1 --> A - e( 8 - 8) = 7.39948 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( 0.20000, -0.46188, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -19.58659 eV 1 --> A - e( 2 - 2) = -15.34298 eV 1 --> A - e( 3 - 3) = -13.05204 eV 1 --> A - e( 4 - 4) = -7.23563 eV 1 --> A - e( 5 - 5) = -1.75396 eV 1 --> A - e( 6 - 6) = 4.80382 eV 1 --> A - e( 7 - 7) = 5.58714 eV 1 --> A - e( 8 - 8) = 6.46247 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( 0.20000, -0.34641, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -21.16169 eV 1 --> A - e( 2 - 2) = -13.35600 eV 1 --> A - e( 3 - 3) = -11.98671 eV 1 --> A - e( 4 - 4) = -8.93861 eV 1 --> A - e( 5 - 5) = 0.48524 eV 1 --> A - e( 6 - 6) = 2.61789 eV 1 --> A - e( 7 - 7) = 3.57939 eV 1 --> A - e( 8 - 8) = 4.50308 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( 0.20000, -0.23094, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -22.31658 eV 1 --> A - e( 2 - 2) = -11.90069 eV 1 --> A - e( 3 - 3) = -10.26715 eV 1 --> A - e( 4 - 4) = -10.19503 eV 1 --> A - e( 5 - 5) = 1.03301 eV 1 --> A - e( 6 - 6) = 1.99011 eV 1 --> A - e( 7 - 7) = 2.58087 eV 1 --> A - e( 8 - 8) = 2.86910 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( 0.20000, -0.11547, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -23.02210 eV 1 --> A - e( 2 - 2) = -11.09370 eV 1 --> A - e( 3 - 3) = -10.57329 eV 1 --> A - e( 4 - 4) = -9.00084 eV 1 --> A - e( 5 - 5) = 0.07728 eV 1 --> A - e( 6 - 6) = 1.03842 eV 1 --> A - e( 7 - 7) = 1.88814 eV 1 --> A - e( 8 - 8) = 2.33494 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( 0.20000, 0.00000, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -23.26098 eV 1 --> A - e( 2 - 2) = -11.37317 eV 1 --> A - e( 3 - 3) = -9.74716 eV 1 --> A - e( 4 - 4) = -8.94203 eV 1 --> A - e( 5 - 5) = -0.24085 eV 1 --> A - e( 6 - 6) = 0.71682 eV 1 --> A - e( 7 - 7) = 1.56191 eV 1 --> A - e( 8 - 8) = 2.01417 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( 0.30000, 0.17321, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -21.84851 eV 1 --> A - e( 2 - 2) = -13.19441 eV 1 --> A - e( 3 - 3) = -9.99799 eV 1 --> A - e( 4 - 4) = -9.73762 eV 1 --> A - e( 5 - 5) = 1.39770 eV 1 --> A - e( 6 - 6) = 1.66331 eV 1 --> A - e( 7 - 7) = 2.68910 eV 1 --> A - e( 8 - 8) = 3.30288 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( 0.30000, 0.28868, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -20.92883 eV 1 --> A - e( 2 - 2) = -14.41844 eV 1 --> A - e( 3 - 3) = -11.12071 eV 1 --> A - e( 4 - 4) = -8.69923 eV 1 --> A - e( 5 - 5) = -0.12640 eV 1 --> A - e( 6 - 6) = 2.92797 eV 1 --> A - e( 7 - 7) = 3.93169 eV 1 --> A - e( 8 - 8) = 4.15406 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( 0.30000, 0.40415, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -19.58659 eV 1 --> A - e( 2 - 2) = -15.34298 eV 1 --> A - e( 3 - 3) = -13.05204 eV 1 --> A - e( 4 - 4) = -7.23563 eV 1 --> A - e( 5 - 5) = -1.75396 eV 1 --> A - e( 6 - 6) = 4.80382 eV 1 --> A - e( 7 - 7) = 5.58713 eV 1 --> A - e( 8 - 8) = 6.46253 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( 0.30000, 0.51962, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -17.92321 eV 1 --> A - e( 2 - 2) = -16.22274 eV 1 --> A - e( 3 - 3) = -14.73622 eV 1 --> A - e( 4 - 4) = -5.52558 eV 1 --> A - e( 5 - 5) = -3.46347 eV 1 --> A - e( 6 - 6) = 5.86283 eV 1 --> A - e( 7 - 7) = 7.15639 eV 1 --> A - e( 8 - 8) = 8.58658 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( 0.30000, 0.63509, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -17.92321 eV 1 --> A - e( 2 - 2) = -16.22274 eV 1 --> A - e( 3 - 3) = -14.73622 eV 1 --> A - e( 4 - 4) = -5.52558 eV 1 --> A - e( 5 - 5) = -3.46347 eV 1 --> A - e( 6 - 6) = 5.86283 eV 1 --> A - e( 7 - 7) = 7.15640 eV 1 --> A - e( 8 - 8) = 8.58533 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( 0.30000, -0.40415, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -19.58659 eV 1 --> A - e( 2 - 2) = -15.34298 eV 1 --> A - e( 3 - 3) = -13.05204 eV 1 --> A - e( 4 - 4) = -7.23563 eV 1 --> A - e( 5 - 5) = -1.75396 eV 1 --> A - e( 6 - 6) = 4.80382 eV 1 --> A - e( 7 - 7) = 5.58714 eV 1 --> A - e( 8 - 8) = 6.46237 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( 0.30000, -0.28868, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -20.92883 eV 1 --> A - e( 2 - 2) = -14.41844 eV 1 --> A - e( 3 - 3) = -11.12071 eV 1 --> A - e( 4 - 4) = -8.69923 eV 1 --> A - e( 5 - 5) = -0.12640 eV 1 --> A - e( 6 - 6) = 2.92797 eV 1 --> A - e( 7 - 7) = 3.93168 eV 1 --> A - e( 8 - 8) = 4.15395 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( 0.30000, -0.17321, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -21.84851 eV 1 --> A - e( 2 - 2) = -13.19441 eV 1 --> A - e( 3 - 3) = -9.99799 eV 1 --> A - e( 4 - 4) = -9.73762 eV 1 --> A - e( 5 - 5) = 1.39770 eV 1 --> A - e( 6 - 6) = 1.66331 eV 1 --> A - e( 7 - 7) = 2.68913 eV 1 --> A - e( 8 - 8) = 3.30285 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( 0.30000, -0.05774, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -22.31658 eV 1 --> A - e( 2 - 2) = -11.90069 eV 1 --> A - e( 3 - 3) = -10.26715 eV 1 --> A - e( 4 - 4) = -10.19503 eV 1 --> A - e( 5 - 5) = 1.03301 eV 1 --> A - e( 6 - 6) = 1.99006 eV 1 --> A - e( 7 - 7) = 2.58085 eV 1 --> A - e( 8 - 8) = 2.86906 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( 0.30000, 0.05774, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -22.31658 eV 1 --> A - e( 2 - 2) = -11.90069 eV 1 --> A - e( 3 - 3) = -10.26715 eV 1 --> A - e( 4 - 4) = -10.19503 eV 1 --> A - e( 5 - 5) = 1.03301 eV 1 --> A - e( 6 - 6) = 1.99006 eV 1 --> A - e( 7 - 7) = 2.58085 eV 1 --> A - e( 8 - 8) = 2.86903 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( 0.40000, 0.23094, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -20.25215 eV 1 --> A - e( 2 - 2) = -15.77906 eV 1 --> A - e( 3 - 3) = -10.68639 eV 1 --> A - e( 4 - 4) = -8.02356 eV 1 --> A - e( 5 - 5) = -1.33545 eV 1 --> A - e( 6 - 6) = 2.97736 eV 1 --> A - e( 7 - 7) = 3.89750 eV 1 --> A - e( 8 - 8) = 4.91064 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( 0.40000, 0.34641, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -19.16493 eV 1 --> A - e( 2 - 2) = -16.80242 eV 1 --> A - e( 3 - 3) = -11.59825 eV 1 --> A - e( 4 - 4) = -7.02407 eV 1 --> A - e( 5 - 5) = -2.45723 eV 1 --> A - e( 6 - 6) = 3.91445 eV 1 --> A - e( 7 - 7) = 5.44012 eV 1 --> A - e( 8 - 8) = 6.38699 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( 0.40000, 0.46188, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -18.01291 eV 1 --> A - e( 2 - 2) = -17.13412 eV 1 --> A - e( 3 - 3) = -13.34619 eV 1 --> A - e( 4 - 4) = -6.00194 eV 1 --> A - e( 5 - 5) = -3.19976 eV 1 --> A - e( 6 - 6) = 6.33707 eV 1 --> A - e( 7 - 7) = 6.54869 eV 1 --> A - e( 8 - 8) = 7.39948 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( 0.40000, 0.57735, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -17.92321 eV 1 --> A - e( 2 - 2) = -16.22274 eV 1 --> A - e( 3 - 3) = -14.73622 eV 1 --> A - e( 4 - 4) = -5.52558 eV 1 --> A - e( 5 - 5) = -3.46347 eV 1 --> A - e( 6 - 6) = 5.86285 eV 1 --> A - e( 7 - 7) = 7.15641 eV 1 --> A - e( 8 - 8) = 8.58507 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( 0.40000, 0.69282, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -18.01291 eV 1 --> A - e( 2 - 2) = -17.13412 eV 1 --> A - e( 3 - 3) = -13.34619 eV 1 --> A - e( 4 - 4) = -6.00194 eV 1 --> A - e( 5 - 5) = -3.19976 eV 1 --> A - e( 6 - 6) = 6.33707 eV 1 --> A - e( 7 - 7) = 6.54869 eV 1 --> A - e( 8 - 8) = 7.39965 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( 0.40000, -0.34641, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -19.16493 eV 1 --> A - e( 2 - 2) = -16.80242 eV 1 --> A - e( 3 - 3) = -11.59825 eV 1 --> A - e( 4 - 4) = -7.02407 eV 1 --> A - e( 5 - 5) = -2.45723 eV 1 --> A - e( 6 - 6) = 3.91445 eV 1 --> A - e( 7 - 7) = 5.44012 eV 1 --> A - e( 8 - 8) = 6.38699 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( 0.40000, -0.23094, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -20.25215 eV 1 --> A - e( 2 - 2) = -15.77906 eV 1 --> A - e( 3 - 3) = -10.68639 eV 1 --> A - e( 4 - 4) = -8.02356 eV 1 --> A - e( 5 - 5) = -1.33545 eV 1 --> A - e( 6 - 6) = 2.97736 eV 1 --> A - e( 7 - 7) = 3.89749 eV 1 --> A - e( 8 - 8) = 4.91062 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( 0.40000, -0.11547, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -20.92883 eV 1 --> A - e( 2 - 2) = -14.41844 eV 1 --> A - e( 3 - 3) = -11.12071 eV 1 --> A - e( 4 - 4) = -8.69923 eV 1 --> A - e( 5 - 5) = -0.12640 eV 1 --> A - e( 6 - 6) = 2.92797 eV 1 --> A - e( 7 - 7) = 3.93172 eV 1 --> A - e( 8 - 8) = 4.15399 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( 0.40000, 0.00000, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -21.16169 eV 1 --> A - e( 2 - 2) = -13.35600 eV 1 --> A - e( 3 - 3) = -11.98671 eV 1 --> A - e( 4 - 4) = -8.93861 eV 1 --> A - e( 5 - 5) = 0.48524 eV 1 --> A - e( 6 - 6) = 2.61789 eV 1 --> A - e( 7 - 7) = 3.57941 eV 1 --> A - e( 8 - 8) = 4.50316 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( 0.40000, 0.11547, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -20.92883 eV 1 --> A - e( 2 - 2) = -14.41844 eV 1 --> A - e( 3 - 3) = -11.12071 eV 1 --> A - e( 4 - 4) = -8.69923 eV 1 --> A - e( 5 - 5) = -0.12640 eV 1 --> A - e( 6 - 6) = 2.92797 eV 1 --> A - e( 7 - 7) = 3.93168 eV 1 --> A - e( 8 - 8) = 4.15400 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( -0.50000, -0.28868, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -18.62363 eV 1 --> A - e( 2 - 2) = -17.72252 eV 1 --> A - e( 3 - 3) = -10.93685 eV 1 --> A - e( 4 - 4) = -6.86812 eV 1 --> A - e( 5 - 5) = -2.87381 eV 1 --> A - e( 6 - 6) = 2.86046 eV 1 --> A - e( 7 - 7) = 6.62044 eV 1 --> A - e( 8 - 8) = 6.72397 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( -0.50000, -0.17321, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -19.16493 eV 1 --> A - e( 2 - 2) = -16.80242 eV 1 --> A - e( 3 - 3) = -11.59825 eV 1 --> A - e( 4 - 4) = -7.02407 eV 1 --> A - e( 5 - 5) = -2.45723 eV 1 --> A - e( 6 - 6) = 3.91445 eV 1 --> A - e( 7 - 7) = 5.44012 eV 1 --> A - e( 8 - 8) = 6.38699 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( -0.50000, -0.05774, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -19.58659 eV 1 --> A - e( 2 - 2) = -15.34298 eV 1 --> A - e( 3 - 3) = -13.05204 eV 1 --> A - e( 4 - 4) = -7.23563 eV 1 --> A - e( 5 - 5) = -1.75396 eV 1 --> A - e( 6 - 6) = 4.80382 eV 1 --> A - e( 7 - 7) = 5.58716 eV 1 --> A - e( 8 - 8) = 6.46264 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( -0.50000, 0.05774, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -19.58659 eV 1 --> A - e( 2 - 2) = -15.34298 eV 1 --> A - e( 3 - 3) = -13.05204 eV 1 --> A - e( 4 - 4) = -7.23563 eV 1 --> A - e( 5 - 5) = -1.75396 eV 1 --> A - e( 6 - 6) = 4.80382 eV 1 --> A - e( 7 - 7) = 5.58714 eV 1 --> A - e( 8 - 8) = 6.46260 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( -0.50000, 0.17321, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -19.16493 eV 1 --> A - e( 2 - 2) = -16.80242 eV 1 --> A - e( 3 - 3) = -11.59825 eV 1 --> A - e( 4 - 4) = -7.02407 eV 1 --> A - e( 5 - 5) = -2.45723 eV 1 --> A - e( 6 - 6) = 3.91445 eV 1 --> A - e( 7 - 7) = 5.44012 eV 1 --> A - e( 8 - 8) = 6.38699 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( -0.50000, -0.86603, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -18.62363 eV 1 --> A - e( 2 - 2) = -17.72252 eV 1 --> A - e( 3 - 3) = -10.93685 eV 1 --> A - e( 4 - 4) = -6.86812 eV 1 --> A - e( 5 - 5) = -2.87381 eV 1 --> A - e( 6 - 6) = 2.86046 eV 1 --> A - e( 7 - 7) = 6.62045 eV 1 --> A - e( 8 - 8) = 6.72398 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( -0.50000, -0.75056, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -19.16493 eV 1 --> A - e( 2 - 2) = -16.80242 eV 1 --> A - e( 3 - 3) = -11.59825 eV 1 --> A - e( 4 - 4) = -7.02407 eV 1 --> A - e( 5 - 5) = -2.45723 eV 1 --> A - e( 6 - 6) = 3.91445 eV 1 --> A - e( 7 - 7) = 5.44012 eV 1 --> A - e( 8 - 8) = 6.38701 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( -0.50000, -0.63509, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -19.58659 eV 1 --> A - e( 2 - 2) = -15.34298 eV 1 --> A - e( 3 - 3) = -13.05204 eV 1 --> A - e( 4 - 4) = -7.23563 eV 1 --> A - e( 5 - 5) = -1.75396 eV 1 --> A - e( 6 - 6) = 4.80382 eV 1 --> A - e( 7 - 7) = 5.58714 eV 1 --> A - e( 8 - 8) = 6.46253 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( -0.50000, -0.51962, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -19.58659 eV 1 --> A - e( 2 - 2) = -15.34298 eV 1 --> A - e( 3 - 3) = -13.05204 eV 1 --> A - e( 4 - 4) = -7.23563 eV 1 --> A - e( 5 - 5) = -1.75396 eV 1 --> A - e( 6 - 6) = 4.80382 eV 1 --> A - e( 7 - 7) = 5.58716 eV 1 --> A - e( 8 - 8) = 6.46252 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( -0.50000, -0.40415, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -19.16493 eV 1 --> A - e( 2 - 2) = -16.80242 eV 1 --> A - e( 3 - 3) = -11.59825 eV 1 --> A - e( 4 - 4) = -7.02407 eV 1 --> A - e( 5 - 5) = -2.45723 eV 1 --> A - e( 6 - 6) = 3.91445 eV 1 --> A - e( 7 - 7) = 5.44012 eV 1 --> A - e( 8 - 8) = 6.38699 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( -0.40000, -0.23094, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -20.25215 eV 1 --> A - e( 2 - 2) = -15.77906 eV 1 --> A - e( 3 - 3) = -10.68639 eV 1 --> A - e( 4 - 4) = -8.02356 eV 1 --> A - e( 5 - 5) = -1.33545 eV 1 --> A - e( 6 - 6) = 2.97736 eV 1 --> A - e( 7 - 7) = 3.89750 eV 1 --> A - e( 8 - 8) = 4.91063 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( -0.40000, -0.11547, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -20.92883 eV 1 --> A - e( 2 - 2) = -14.41844 eV 1 --> A - e( 3 - 3) = -11.12071 eV 1 --> A - e( 4 - 4) = -8.69923 eV 1 --> A - e( 5 - 5) = -0.12640 eV 1 --> A - e( 6 - 6) = 2.92797 eV 1 --> A - e( 7 - 7) = 3.93171 eV 1 --> A - e( 8 - 8) = 4.15401 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( -0.40000, 0.00000, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -21.16169 eV 1 --> A - e( 2 - 2) = -13.35600 eV 1 --> A - e( 3 - 3) = -11.98671 eV 1 --> A - e( 4 - 4) = -8.93861 eV 1 --> A - e( 5 - 5) = 0.48524 eV 1 --> A - e( 6 - 6) = 2.61789 eV 1 --> A - e( 7 - 7) = 3.57940 eV 1 --> A - e( 8 - 8) = 4.50316 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( -0.40000, 0.11547, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -20.92883 eV 1 --> A - e( 2 - 2) = -14.41844 eV 1 --> A - e( 3 - 3) = -11.12071 eV 1 --> A - e( 4 - 4) = -8.69923 eV 1 --> A - e( 5 - 5) = -0.12640 eV 1 --> A - e( 6 - 6) = 2.92797 eV 1 --> A - e( 7 - 7) = 3.93168 eV 1 --> A - e( 8 - 8) = 4.15391 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( -0.40000, 0.23094, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -20.25215 eV 1 --> A - e( 2 - 2) = -15.77906 eV 1 --> A - e( 3 - 3) = -10.68639 eV 1 --> A - e( 4 - 4) = -8.02356 eV 1 --> A - e( 5 - 5) = -1.33545 eV 1 --> A - e( 6 - 6) = 2.97736 eV 1 --> A - e( 7 - 7) = 3.89750 eV 1 --> A - e( 8 - 8) = 4.91064 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( -0.40000, -0.80829, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -19.16493 eV 1 --> A - e( 2 - 2) = -16.80242 eV 1 --> A - e( 3 - 3) = -11.59825 eV 1 --> A - e( 4 - 4) = -7.02407 eV 1 --> A - e( 5 - 5) = -2.45723 eV 1 --> A - e( 6 - 6) = 3.91445 eV 1 --> A - e( 7 - 7) = 5.44012 eV 1 --> A - e( 8 - 8) = 6.38699 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( -0.40000, -0.69282, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -18.01291 eV 1 --> A - e( 2 - 2) = -17.13412 eV 1 --> A - e( 3 - 3) = -13.34619 eV 1 --> A - e( 4 - 4) = -6.00194 eV 1 --> A - e( 5 - 5) = -3.19976 eV 1 --> A - e( 6 - 6) = 6.33707 eV 1 --> A - e( 7 - 7) = 6.54869 eV 1 --> A - e( 8 - 8) = 7.39953 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( -0.40000, -0.57735, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -17.92321 eV 1 --> A - e( 2 - 2) = -16.22274 eV 1 --> A - e( 3 - 3) = -14.73622 eV 1 --> A - e( 4 - 4) = -5.52558 eV 1 --> A - e( 5 - 5) = -3.46347 eV 1 --> A - e( 6 - 6) = 5.86283 eV 1 --> A - e( 7 - 7) = 7.15640 eV 1 --> A - e( 8 - 8) = 8.58724 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( -0.40000, -0.46188, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -18.01291 eV 1 --> A - e( 2 - 2) = -17.13412 eV 1 --> A - e( 3 - 3) = -13.34619 eV 1 --> A - e( 4 - 4) = -6.00194 eV 1 --> A - e( 5 - 5) = -3.19976 eV 1 --> A - e( 6 - 6) = 6.33707 eV 1 --> A - e( 7 - 7) = 6.54871 eV 1 --> A - e( 8 - 8) = 7.39947 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( -0.40000, -0.34641, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -19.16493 eV 1 --> A - e( 2 - 2) = -16.80242 eV 1 --> A - e( 3 - 3) = -11.59825 eV 1 --> A - e( 4 - 4) = -7.02407 eV 1 --> A - e( 5 - 5) = -2.45723 eV 1 --> A - e( 6 - 6) = 3.91445 eV 1 --> A - e( 7 - 7) = 5.44012 eV 1 --> A - e( 8 - 8) = 6.38704 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( -0.30000, -0.17321, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -21.84851 eV 1 --> A - e( 2 - 2) = -13.19441 eV 1 --> A - e( 3 - 3) = -9.99799 eV 1 --> A - e( 4 - 4) = -9.73762 eV 1 --> A - e( 5 - 5) = 1.39770 eV 1 --> A - e( 6 - 6) = 1.66331 eV 1 --> A - e( 7 - 7) = 2.68912 eV 1 --> A - e( 8 - 8) = 3.30344 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( -0.30000, -0.05774, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -22.31658 eV 1 --> A - e( 2 - 2) = -11.90069 eV 1 --> A - e( 3 - 3) = -10.26715 eV 1 --> A - e( 4 - 4) = -10.19503 eV 1 --> A - e( 5 - 5) = 1.03301 eV 1 --> A - e( 6 - 6) = 1.99006 eV 1 --> A - e( 7 - 7) = 2.58086 eV 1 --> A - e( 8 - 8) = 2.86904 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( -0.30000, 0.05774, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -22.31658 eV 1 --> A - e( 2 - 2) = -11.90069 eV 1 --> A - e( 3 - 3) = -10.26715 eV 1 --> A - e( 4 - 4) = -10.19503 eV 1 --> A - e( 5 - 5) = 1.03301 eV 1 --> A - e( 6 - 6) = 1.99006 eV 1 --> A - e( 7 - 7) = 2.58086 eV 1 --> A - e( 8 - 8) = 2.86905 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( -0.30000, 0.17321, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -21.84851 eV 1 --> A - e( 2 - 2) = -13.19441 eV 1 --> A - e( 3 - 3) = -9.99799 eV 1 --> A - e( 4 - 4) = -9.73762 eV 1 --> A - e( 5 - 5) = 1.39770 eV 1 --> A - e( 6 - 6) = 1.66331 eV 1 --> A - e( 7 - 7) = 2.68915 eV 1 --> A - e( 8 - 8) = 3.30280 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( -0.30000, 0.28868, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -20.92883 eV 1 --> A - e( 2 - 2) = -14.41844 eV 1 --> A - e( 3 - 3) = -11.12071 eV 1 --> A - e( 4 - 4) = -8.69923 eV 1 --> A - e( 5 - 5) = -0.12640 eV 1 --> A - e( 6 - 6) = 2.92797 eV 1 --> A - e( 7 - 7) = 3.93170 eV 1 --> A - e( 8 - 8) = 4.15394 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( -0.30000, -0.75056, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -19.58659 eV 1 --> A - e( 2 - 2) = -15.34298 eV 1 --> A - e( 3 - 3) = -13.05204 eV 1 --> A - e( 4 - 4) = -7.23563 eV 1 --> A - e( 5 - 5) = -1.75396 eV 1 --> A - e( 6 - 6) = 4.80382 eV 1 --> A - e( 7 - 7) = 5.58715 eV 1 --> A - e( 8 - 8) = 6.46256 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( -0.30000, -0.63509, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -17.92321 eV 1 --> A - e( 2 - 2) = -16.22274 eV 1 --> A - e( 3 - 3) = -14.73622 eV 1 --> A - e( 4 - 4) = -5.52558 eV 1 --> A - e( 5 - 5) = -3.46347 eV 1 --> A - e( 6 - 6) = 5.86283 eV 1 --> A - e( 7 - 7) = 7.15639 eV 1 --> A - e( 8 - 8) = 8.58611 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( -0.30000, -0.51962, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -17.92321 eV 1 --> A - e( 2 - 2) = -16.22274 eV 1 --> A - e( 3 - 3) = -14.73622 eV 1 --> A - e( 4 - 4) = -5.52558 eV 1 --> A - e( 5 - 5) = -3.46347 eV 1 --> A - e( 6 - 6) = 5.86283 eV 1 --> A - e( 7 - 7) = 7.15639 eV 1 --> A - e( 8 - 8) = 8.58544 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( -0.30000, -0.40415, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -19.58659 eV 1 --> A - e( 2 - 2) = -15.34298 eV 1 --> A - e( 3 - 3) = -13.05204 eV 1 --> A - e( 4 - 4) = -7.23563 eV 1 --> A - e( 5 - 5) = -1.75396 eV 1 --> A - e( 6 - 6) = 4.80382 eV 1 --> A - e( 7 - 7) = 5.58715 eV 1 --> A - e( 8 - 8) = 6.46256 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( -0.30000, -0.28868, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -20.92883 eV 1 --> A - e( 2 - 2) = -14.41844 eV 1 --> A - e( 3 - 3) = -11.12071 eV 1 --> A - e( 4 - 4) = -8.69923 eV 1 --> A - e( 5 - 5) = -0.12640 eV 1 --> A - e( 6 - 6) = 2.92797 eV 1 --> A - e( 7 - 7) = 3.93168 eV 1 --> A - e( 8 - 8) = 4.15396 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( -0.20000, -0.11547, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -23.02210 eV 1 --> A - e( 2 - 2) = -11.09370 eV 1 --> A - e( 3 - 3) = -10.57329 eV 1 --> A - e( 4 - 4) = -9.00084 eV 1 --> A - e( 5 - 5) = 0.07728 eV 1 --> A - e( 6 - 6) = 1.03842 eV 1 --> A - e( 7 - 7) = 1.88814 eV 1 --> A - e( 8 - 8) = 2.33498 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( -0.20000, 0.00000, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -23.26098 eV 1 --> A - e( 2 - 2) = -11.37317 eV 1 --> A - e( 3 - 3) = -9.74716 eV 1 --> A - e( 4 - 4) = -8.94203 eV 1 --> A - e( 5 - 5) = -0.24085 eV 1 --> A - e( 6 - 6) = 0.71682 eV 1 --> A - e( 7 - 7) = 1.56190 eV 1 --> A - e( 8 - 8) = 2.01416 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( -0.20000, 0.11547, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -23.02210 eV 1 --> A - e( 2 - 2) = -11.09370 eV 1 --> A - e( 3 - 3) = -10.57329 eV 1 --> A - e( 4 - 4) = -9.00084 eV 1 --> A - e( 5 - 5) = 0.07728 eV 1 --> A - e( 6 - 6) = 1.03842 eV 1 --> A - e( 7 - 7) = 1.88822 eV 1 --> A - e( 8 - 8) = 2.33509 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( -0.20000, 0.23094, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -22.31658 eV 1 --> A - e( 2 - 2) = -11.90069 eV 1 --> A - e( 3 - 3) = -10.26715 eV 1 --> A - e( 4 - 4) = -10.19503 eV 1 --> A - e( 5 - 5) = 1.03301 eV 1 --> A - e( 6 - 6) = 1.99006 eV 1 --> A - e( 7 - 7) = 2.58086 eV 1 --> A - e( 8 - 8) = 2.86904 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( -0.20000, 0.34641, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -21.16169 eV 1 --> A - e( 2 - 2) = -13.35600 eV 1 --> A - e( 3 - 3) = -11.98671 eV 1 --> A - e( 4 - 4) = -8.93861 eV 1 --> A - e( 5 - 5) = 0.48524 eV 1 --> A - e( 6 - 6) = 2.61789 eV 1 --> A - e( 7 - 7) = 3.57940 eV 1 --> A - e( 8 - 8) = 4.50312 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( -0.20000, -0.69282, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -19.58659 eV 1 --> A - e( 2 - 2) = -15.34298 eV 1 --> A - e( 3 - 3) = -13.05204 eV 1 --> A - e( 4 - 4) = -7.23563 eV 1 --> A - e( 5 - 5) = -1.75396 eV 1 --> A - e( 6 - 6) = 4.80382 eV 1 --> A - e( 7 - 7) = 5.58714 eV 1 --> A - e( 8 - 8) = 6.46260 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( -0.20000, -0.57735, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -18.01291 eV 1 --> A - e( 2 - 2) = -17.13412 eV 1 --> A - e( 3 - 3) = -13.34619 eV 1 --> A - e( 4 - 4) = -6.00194 eV 1 --> A - e( 5 - 5) = -3.19976 eV 1 --> A - e( 6 - 6) = 6.33707 eV 1 --> A - e( 7 - 7) = 6.54868 eV 1 --> A - e( 8 - 8) = 7.39948 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( -0.20000, -0.46188, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -19.58659 eV 1 --> A - e( 2 - 2) = -15.34298 eV 1 --> A - e( 3 - 3) = -13.05204 eV 1 --> A - e( 4 - 4) = -7.23563 eV 1 --> A - e( 5 - 5) = -1.75396 eV 1 --> A - e( 6 - 6) = 4.80382 eV 1 --> A - e( 7 - 7) = 5.58714 eV 1 --> A - e( 8 - 8) = 6.46243 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( -0.20000, -0.34641, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -21.16169 eV 1 --> A - e( 2 - 2) = -13.35600 eV 1 --> A - e( 3 - 3) = -11.98671 eV 1 --> A - e( 4 - 4) = -8.93861 eV 1 --> A - e( 5 - 5) = 0.48524 eV 1 --> A - e( 6 - 6) = 2.61789 eV 1 --> A - e( 7 - 7) = 3.57940 eV 1 --> A - e( 8 - 8) = 4.50326 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( -0.20000, -0.23094, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -22.31658 eV 1 --> A - e( 2 - 2) = -11.90069 eV 1 --> A - e( 3 - 3) = -10.26715 eV 1 --> A - e( 4 - 4) = -10.19503 eV 1 --> A - e( 5 - 5) = 1.03301 eV 1 --> A - e( 6 - 6) = 1.99006 eV 1 --> A - e( 7 - 7) = 2.58086 eV 1 --> A - e( 8 - 8) = 2.86903 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( -0.10000, -0.05774, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -23.73473 eV 1 --> A - e( 2 - 2) = -11.93924 eV 1 --> A - e( 3 - 3) = -8.39053 eV 1 --> A - e( 4 - 4) = -7.96817 eV 1 --> A - e( 5 - 5) = -0.87868 eV 1 --> A - e( 6 - 6) = 0.06959 eV 1 --> A - e( 7 - 7) = 0.90808 eV 1 --> A - e( 8 - 8) = 1.36662 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( -0.10000, 0.05774, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -23.73473 eV 1 --> A - e( 2 - 2) = -11.93924 eV 1 --> A - e( 3 - 3) = -8.39053 eV 1 --> A - e( 4 - 4) = -7.96817 eV 1 --> A - e( 5 - 5) = -0.87868 eV 1 --> A - e( 6 - 6) = 0.06959 eV 1 --> A - e( 7 - 7) = 0.90807 eV 1 --> A - e( 8 - 8) = 1.36661 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( -0.10000, 0.17321, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -23.26098 eV 1 --> A - e( 2 - 2) = -11.37317 eV 1 --> A - e( 3 - 3) = -9.74716 eV 1 --> A - e( 4 - 4) = -8.94203 eV 1 --> A - e( 5 - 5) = -0.24085 eV 1 --> A - e( 6 - 6) = 0.71682 eV 1 --> A - e( 7 - 7) = 1.56190 eV 1 --> A - e( 8 - 8) = 2.01416 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( -0.10000, 0.28868, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -22.31658 eV 1 --> A - e( 2 - 2) = -11.90069 eV 1 --> A - e( 3 - 3) = -10.26715 eV 1 --> A - e( 4 - 4) = -10.19503 eV 1 --> A - e( 5 - 5) = 1.03301 eV 1 --> A - e( 6 - 6) = 1.99006 eV 1 --> A - e( 7 - 7) = 2.58086 eV 1 --> A - e( 8 - 8) = 2.86903 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( -0.10000, 0.40415, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -20.92883 eV 1 --> A - e( 2 - 2) = -14.41844 eV 1 --> A - e( 3 - 3) = -11.12071 eV 1 --> A - e( 4 - 4) = -8.69923 eV 1 --> A - e( 5 - 5) = -0.12640 eV 1 --> A - e( 6 - 6) = 2.92797 eV 1 --> A - e( 7 - 7) = 3.93168 eV 1 --> A - e( 8 - 8) = 4.15390 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( -0.10000, -0.63509, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -19.16493 eV 1 --> A - e( 2 - 2) = -16.80242 eV 1 --> A - e( 3 - 3) = -11.59825 eV 1 --> A - e( 4 - 4) = -7.02407 eV 1 --> A - e( 5 - 5) = -2.45723 eV 1 --> A - e( 6 - 6) = 3.91445 eV 1 --> A - e( 7 - 7) = 5.44012 eV 1 --> A - e( 8 - 8) = 6.38699 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( -0.10000, -0.51962, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -19.16493 eV 1 --> A - e( 2 - 2) = -16.80242 eV 1 --> A - e( 3 - 3) = -11.59825 eV 1 --> A - e( 4 - 4) = -7.02407 eV 1 --> A - e( 5 - 5) = -2.45723 eV 1 --> A - e( 6 - 6) = 3.91445 eV 1 --> A - e( 7 - 7) = 5.44012 eV 1 --> A - e( 8 - 8) = 6.38699 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( -0.10000, -0.40415, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -20.92883 eV 1 --> A - e( 2 - 2) = -14.41844 eV 1 --> A - e( 3 - 3) = -11.12071 eV 1 --> A - e( 4 - 4) = -8.69923 eV 1 --> A - e( 5 - 5) = -0.12640 eV 1 --> A - e( 6 - 6) = 2.92797 eV 1 --> A - e( 7 - 7) = 3.93167 eV 1 --> A - e( 8 - 8) = 4.15395 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( -0.10000, -0.28868, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -22.31658 eV 1 --> A - e( 2 - 2) = -11.90069 eV 1 --> A - e( 3 - 3) = -10.26715 eV 1 --> A - e( 4 - 4) = -10.19503 eV 1 --> A - e( 5 - 5) = 1.03301 eV 1 --> A - e( 6 - 6) = 1.99006 eV 1 --> A - e( 7 - 7) = 2.58085 eV 1 --> A - e( 8 - 8) = 2.86908 eV 1 --> A - - ************************************************************************** - - ************************************************************************** - - xk=( -0.10000, -0.17321, 0.00000 ) - - Band symmetry, C_1 (1) point group: - - e( 1 - 1) = -23.26098 eV 1 --> A - e( 2 - 2) = -11.37317 eV 1 --> A - e( 3 - 3) = -9.74716 eV 1 --> A - e( 4 - 4) = -8.94203 eV 1 --> A - e( 5 - 5) = -0.24085 eV 1 --> A - e( 6 - 6) = 0.71682 eV 1 --> A - e( 7 - 7) = 1.56190 eV 1 --> A - e( 8 - 8) = 2.01416 eV 1 --> A - - ************************************************************************** + # many lines deleted BANDS : 0.68s CPU 0.72s WALL