From 81466ae35eb9f2ff3d56680526718bf4e444a400 Mon Sep 17 00:00:00 2001 From: bastonero Date: Tue, 18 Jun 2024 14:29:12 +0000 Subject: [PATCH] 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 1b58a496..a29af601 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 e31b693e..21323f09 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