# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/e615f22b-8994-444f-a925-61f84507cea3/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [First-principles lattice thermal conductivity calculation for Yb(LaS2)2 / I-42d (122) / materials id 675767](https://mdr.nims.go.jp/datasets/690daa5d-1cc3-415e-9178-2329f4defbcc) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 21:39:49]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5]Spacegroup: I-42d (122)Number of symmetry operations in supercell: 64------------------------------ primitive cell ------------------------------Lattice vectors: a -4.253710555000000 4.253710555000000 4.266117695000000 b 4.253710555000000 -4.253710555000000 4.266117695000000 c 4.253710555000000 4.253710555000000 -4.266117695000000Atomic positions (fractional): *1 Yb 0.75000000000000 0.25000000000000 0.50000000000000 173.054 2 Yb 0.00000000000000 0.00000000000000 0.00000000000000 173.054 *3 La 0.37500000000000 0.75373561009238 0.87873561009238 138.905 4 La 0.50373561009238 0.62500000000000 0.37873561009238 138.905 5 La 0.87500000000000 0.49626438990762 0.12126438990762 138.905 6 La 0.24626438990762 0.12500000000000 0.62126438990762 138.905 *7 S 0.97401041080265 0.72600820746808 0.60379040073473 32.065 8 S 0.62778219326665 0.52399179253192 0.74800220333458 32.065 9 S 0.12221780673335 0.37022001006793 0.39620959926527 32.065 10 S 0.62977998993208 0.02598958919735 0.75199779666542 32.065 11 S 0.47600820746808 0.22401041080265 0.10379040073473 32.065 12 S 0.27399179253192 0.87778219326665 0.24800220333458 32.065 13 S 0.12022001006793 0.37221780673335 0.89620959926527 32.065 14 S 0.77598958919735 0.87977998993207 0.25199779666542 32.065-------------------------------- unit cell ---------------------------------Lattice vectors: a 8.507421109999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.507421109999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.532235390000000Atomic positions (fractional): *1 Yb 0.50000000000000 0.00000000000000 0.75000000000000 173.054 > 1 2 Yb 0.00000000000000 0.00000000000000 0.00000000000000 173.054 > 2 3 Yb 0.00000000000000 0.50000000000000 0.25000000000000 173.054 > 1 4 Yb 0.50000000000000 0.50000000000000 0.50000000000000 173.054 > 2 *5 La 0.62873561009238 0.25000000000000 0.12500000000000 138.905 > 3 6 La 0.25000000000000 0.12873561009238 0.37500000000000 138.905 > 4 7 La 0.87126438990762 0.25000000000000 0.62500000000000 138.905 > 5 8 La 0.25000000000000 0.37126438990762 0.87500000000000 138.905 > 6 9 La 0.12873561009238 0.75000000000000 0.62500000000000 138.905 > 3 10 La 0.75000000000000 0.62873561009238 0.87500000000000 138.905 > 4 11 La 0.37126438990762 0.75000000000000 0.12500000000000 138.905 > 5 12 La 0.75000000000000 0.87126438990762 0.37500000000000 138.905 > 6 *13 S 0.17789409870007 0.42589630203465 0.54811410876800 32.065 > 7 14 S 0.32210590129993 0.42589630203465 0.20188589123200 32.065 > 8 15 S 0.32210590129993 0.07410369796535 0.04811410876800 32.065 > 9 16 S 0.07410369796535 0.67789409870008 0.95188589123200 32.065 > 10 17 S 0.92589630203465 0.17789409870007 0.29811410876800 32.065 > 11 18 S 0.42589630203465 0.82210590129992 0.45188589123200 32.065 > 12 19 S 0.57410369796535 0.32210590129993 0.79811410876800 32.065 > 13 20 S 0.17789409870007 0.07410369796535 0.70188589123200 32.065 > 14 21 S 0.67789409870008 0.92589630203465 0.04811410876800 32.065 > 7 22 S 0.82210590129992 0.92589630203465 0.70188589123200 32.065 > 8 23 S 0.82210590129992 0.57410369796535 0.54811410876800 32.065 > 9 24 S 0.57410369796535 0.17789409870008 0.45188589123200 32.065 > 10 25 S 0.42589630203465 0.67789409870008 0.79811410876800 32.065 > 11 26 S 0.92589630203465 0.32210590129993 0.95188589123200 32.065 > 12 27 S 0.07410369796535 0.82210590129992 0.29811410876800 32.065 > 13 28 S 0.67789409870008 0.57410369796535 0.20188589123200 32.065 > 14-------------------------------- super cell --------------------------------Lattice vectors: a 17.014842219999998 0.000000000000000 0.000000000000000 b 0.000000000000000 17.014842219999998 0.000000000000000 c 0.000000000000000 0.000000000000000 8.532235390000000Atomic positions (fractional): *1 Yb 0.25000000000000 0.00000000000000 0.75000000000000 173.054 > 1 2 Yb 0.75000000000000 0.00000000000000 0.75000000000000 173.054 > 1 3 Yb 0.25000000000000 0.50000000000000 0.75000000000000 173.054 > 1 4 Yb 0.75000000000000 0.50000000000000 0.75000000000000 173.054 > 1 5 Yb 0.00000000000000 0.00000000000000 0.00000000000000 173.054 > 2 6 Yb 0.50000000000000 0.00000000000000 0.00000000000000 173.054 > 2 7 Yb 0.00000000000000 0.50000000000000 0.00000000000000 173.054 > 2 8 Yb 0.50000000000000 0.50000000000000 0.00000000000000 173.054 > 2 9 Yb 0.00000000000000 0.25000000000000 0.25000000000000 173.054 > 1 10 Yb 0.50000000000000 0.25000000000000 0.25000000000000 173.054 > 1 11 Yb 0.00000000000000 0.75000000000000 0.25000000000000 173.054 > 1 12 Yb 0.50000000000000 0.75000000000000 0.25000000000000 173.054 > 1 13 Yb 0.25000000000000 0.25000000000000 0.50000000000000 173.054 > 2 14 Yb 0.75000000000000 0.25000000000000 0.50000000000000 173.054 > 2 15 Yb 0.25000000000000 0.75000000000000 0.50000000000000 173.054 > 2 16 Yb 0.75000000000000 0.75000000000000 0.50000000000000 173.054 > 2 *17 La 0.31436780504619 0.12500000000000 0.12500000000000 138.905 > 3 18 La 0.81436780504619 0.12500000000000 0.12500000000000 138.905 > 3 19 La 0.31436780504619 0.62500000000000 0.12500000000000 138.905 > 3 20 La 0.81436780504619 0.62500000000000 0.12500000000000 138.905 > 3 21 La 0.12500000000000 0.06436780504619 0.37500000000000 138.905 > 4 22 La 0.62500000000000 0.06436780504619 0.37500000000000 138.905 > 4 23 La 0.12500000000000 0.56436780504619 0.37500000000000 138.905 > 4 24 La 0.62500000000000 0.56436780504619 0.37500000000000 138.905 > 4 25 La 0.43563219495381 0.12500000000000 0.62500000000000 138.905 > 5 26 La 0.93563219495381 0.12500000000000 0.62500000000000 138.905 > 5 27 La 0.43563219495381 0.62500000000000 0.62500000000000 138.905 > 5 28 La 0.93563219495381 0.62500000000000 0.62500000000000 138.905 > 5 29 La 0.12500000000000 0.18563219495381 0.87500000000000 138.905 > 6 30 La 0.62500000000000 0.18563219495381 0.87500000000000 138.905 > 6 31 La 0.12500000000000 0.68563219495381 0.87500000000000 138.905 > 6 32 La 0.62500000000000 0.68563219495381 0.87500000000000 138.905 > 6 33 La 0.06436780504619 0.37500000000000 0.62500000000000 138.905 > 3 34 La 0.56436780504619 0.37500000000000 0.62500000000000 138.905 > 3 35 La 0.06436780504619 0.87500000000000 0.62500000000000 138.905 > 3 36 La 0.56436780504619 0.87500000000000 0.62500000000000 138.905 > 3 37 La 0.37500000000000 0.31436780504619 0.87500000000000 138.905 > 4 38 La 0.87500000000000 0.31436780504619 0.87500000000000 138.905 > 4 39 La 0.37500000000000 0.81436780504619 0.87500000000000 138.905 > 4 40 La 0.87500000000000 0.81436780504619 0.87500000000000 138.905 > 4 41 La 0.18563219495381 0.37500000000000 0.12500000000000 138.905 > 5 42 La 0.68563219495381 0.37500000000000 0.12500000000000 138.905 > 5 43 La 0.18563219495381 0.87500000000000 0.12500000000000 138.905 > 5 44 La 0.68563219495381 0.87500000000000 0.12500000000000 138.905 > 5 45 La 0.37500000000000 0.43563219495381 0.37500000000000 138.905 > 6 46 La 0.87500000000000 0.43563219495381 0.37500000000000 138.905 > 6 47 La 0.37500000000000 0.93563219495381 0.37500000000000 138.905 > 6 48 La 0.87500000000000 0.93563219495381 0.37500000000000 138.905 > 6 *49 S 0.08894704935004 0.21294815101733 0.54811410876800 32.065 > 7 50 S 0.58894704935004 0.21294815101733 0.54811410876800 32.065 > 7 51 S 0.08894704935004 0.71294815101733 0.54811410876800 32.065 > 7 52 S 0.58894704935004 0.71294815101733 0.54811410876800 32.065 > 7 53 S 0.16105295064996 0.21294815101733 0.20188589123200 32.065 > 8 54 S 0.66105295064996 0.21294815101733 0.20188589123200 32.065 > 8 55 S 0.16105295064996 0.71294815101733 0.20188589123200 32.065 > 8 56 S 0.66105295064996 0.71294815101733 0.20188589123200 32.065 > 8 57 S 0.16105295064996 0.03705184898267 0.04811410876800 32.065 > 9 58 S 0.66105295064996 0.03705184898267 0.04811410876800 32.065 > 9 59 S 0.16105295064996 0.53705184898267 0.04811410876800 32.065 > 9 60 S 0.66105295064996 0.53705184898267 0.04811410876800 32.065 > 9 61 S 0.03705184898267 0.33894704935004 0.95188589123200 32.065 > 10 62 S 0.53705184898267 0.33894704935004 0.95188589123200 32.065 > 10 63 S 0.03705184898267 0.83894704935004 0.95188589123200 32.065 > 10 64 S 0.53705184898267 0.83894704935004 0.95188589123200 32.065 > 10 65 S 0.46294815101733 0.08894704935004 0.29811410876800 32.065 > 11 66 S 0.96294815101733 0.08894704935004 0.29811410876800 32.065 > 11 67 S 0.46294815101733 0.58894704935004 0.29811410876800 32.065 > 11 68 S 0.96294815101733 0.58894704935004 0.29811410876800 32.065 > 11 69 S 0.21294815101733 0.41105295064996 0.45188589123200 32.065 > 12 70 S 0.71294815101733 0.41105295064996 0.45188589123200 32.065 > 12 71 S 0.21294815101733 0.91105295064996 0.45188589123200 32.065 > 12 72 S 0.71294815101733 0.91105295064996 0.45188589123200 32.065 > 12 73 S 0.28705184898267 0.16105295064996 0.79811410876800 32.065 > 13 74 S 0.78705184898267 0.16105295064996 0.79811410876800 32.065 > 13 75 S 0.28705184898267 0.66105295064996 0.79811410876800 32.065 > 13 76 S 0.78705184898267 0.66105295064996 0.79811410876800 32.065 > 13 77 S 0.08894704935004 0.03705184898267 0.70188589123200 32.065 > 14 78 S 0.58894704935004 0.03705184898267 0.70188589123200 32.065 > 14 79 S 0.08894704935004 0.53705184898267 0.70188589123200 32.065 > 14 80 S 0.58894704935004 0.53705184898267 0.70188589123200 32.065 > 14 81 S 0.33894704935004 0.46294815101733 0.04811410876800 32.065 > 7 82 S 0.83894704935004 0.46294815101733 0.04811410876800 32.065 > 7 83 S 0.33894704935004 0.96294815101733 0.04811410876800 32.065 > 7 84 S 0.83894704935004 0.96294815101733 0.04811410876800 32.065 > 7 85 S 0.41105295064996 0.46294815101733 0.70188589123200 32.065 > 8 86 S 0.91105295064996 0.46294815101733 0.70188589123200 32.065 > 8 87 S 0.41105295064996 0.96294815101733 0.70188589123200 32.065 > 8 88 S 0.91105295064996 0.96294815101733 0.70188589123200 32.065 > 8 89 S 0.41105295064996 0.28705184898267 0.54811410876800 32.065 > 9 90 S 0.91105295064996 0.28705184898267 0.54811410876800 32.065 > 9 91 S 0.41105295064996 0.78705184898267 0.54811410876800 32.065 > 9 92 S 0.91105295064996 0.78705184898267 0.54811410876800 32.065 > 9 93 S 0.28705184898267 0.08894704935004 0.45188589123200 32.065 > 10 94 S 0.78705184898267 0.08894704935004 0.45188589123200 32.065 > 10 95 S 0.28705184898267 0.58894704935004 0.45188589123200 32.065 > 10 96 S 0.78705184898267 0.58894704935004 0.45188589123200 32.065 > 10 97 S 0.21294815101733 0.33894704935004 0.79811410876800 32.065 > 11 98 S 0.71294815101733 0.33894704935004 0.79811410876800 32.065 > 11 99 S 0.21294815101733 0.83894704935004 0.79811410876800 32.065 > 11 100 S 0.71294815101733 0.83894704935004 0.79811410876800 32.065 > 11 101 S 0.46294815101733 0.16105295064996 0.95188589123200 32.065 > 12 102 S 0.96294815101733 0.16105295064996 0.95188589123200 32.065 > 12 103 S 0.46294815101733 0.66105295064996 0.95188589123200 32.065 > 12 104 S 0.96294815101733 0.66105295064996 0.95188589123200 32.065 > 12 105 S 0.03705184898267 0.41105295064996 0.29811410876800 32.065 > 13 106 S 0.53705184898267 0.41105295064996 0.29811410876800 32.065 > 13 107 S 0.03705184898267 0.91105295064996 0.29811410876800 32.065 > 13 108 S 0.53705184898267 0.91105295064996 0.29811410876800 32.065 > 13 109 S 0.33894704935004 0.28705184898267 0.20188589123200 32.065 > 14 110 S 0.83894704935004 0.28705184898267 0.20188589123200 32.065 > 14 111 S 0.33894704935004 0.78705184898267 0.20188589123200 32.065 > 14 112 S 0.83894704935004 0.78705184898267 0.20188589123200 32.065 > 14----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 7.9897594 0.0000000 0.0000000 0.0000000 7.9897594 0.0000000 0.0000000 0.0000000 8.0792046-------------------------- Born effective charges -------------------------- 1 Yb 2.4735926 0.0650139 0.0000000 -0.0650139 2.4735926 0.0000000 -0.0000000 0.0000000 2.7199052 2 Yb 2.4735926 -0.0650139 0.0000000 0.0650139 2.4735926 0.0000000 -0.0000000 0.0000000 2.7199052 3 La 3.9867709 0.0000000 0.0000000 0.0000000 4.3496894 -0.1778609 -0.0000000 -0.0914278 3.9515193 4 La 4.3496894 0.0000000 -0.1778609 0.0000000 3.9867709 0.0000000 -0.0914278 0.0000000 3.9515193 5 La 3.9867709 0.0000000 0.0000000 0.0000000 4.3496894 0.1778609 -0.0000000 0.0914278 3.9515193 6 La 4.3496894 0.0000000 0.1778609 0.0000000 3.9867709 0.0000000 0.0914278 0.0000000 3.9515193 7 S -2.3593187 -0.0879733 -0.1474521 -0.0808896 -3.0457077 -0.2199441 -0.0420349 -0.4061065 -2.6557360 8 S -2.3593187 0.0879733 -0.1474521 0.0808896 -3.0457077 0.2199441 -0.0420349 0.4061065 -2.6557360 9 S -2.3593187 -0.0879733 0.1474521 -0.0808896 -3.0457077 0.2199441 0.0420349 0.4061065 -2.6557360 10 S -3.0457077 0.0808896 -0.2199441 0.0879733 -2.3593187 0.1474521 -0.4061065 0.0420349 -2.6557360 11 S -3.0457077 -0.0808896 -0.2199441 -0.0879733 -2.3593187 -0.1474521 -0.4061065 -0.0420349 -2.6557360 12 S -3.0457077 0.0808896 0.2199441 0.0879733 -2.3593187 -0.1474521 0.4061065 -0.0420349 -2.6557360 13 S -3.0457077 -0.0808896 0.2199441 -0.0879733 -2.3593187 0.1474521 0.4061065 0.0420349 -2.6557360 14 S -2.3593187 0.0879733 0.1474521 0.0808896 -3.0457077 -0.2199441 0.0420349 -0.4061065 -2.6557360----------------------------------------------------------------------------Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".-------------------------------- Symfc start -------------------------------Symfc version 1.5.4 (https://github.com/symfc/symfc)Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024)Computing [2] order force constants.Permutation basis: 336/336Permutation basis: 8736/8736Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 937Number of blocks in projector: 937Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 4--- Eigsh_solver_block: 1 / 4 ---Block_size: 390Use standard eigh solver.--- Eigsh_solver_block: 2 / 4 ---Block_size: 236Use standard eigh solver.--- Eigsh_solver_block: 3 / 4 ---Block_size: 192Use standard eigh solver.--- Eigsh_solver_block: 4 / 4 ---Block_size: 119Use standard eigh solver.Tree of FC basis block matrices:- (937, 920), data: False|-- (119, 116), data: True|-- (192, 189), data: True|-- (236, 231), data: True|-- (390, 384), data: True-----Solver_atoms: 1 -- 112 / 112Time (Solver_compr_matrix_reshape): 0.003Solver_block: 100 / 240 - Time: 0.998Solver_block: 200 / 240 - Time: 0.998Solver_block: 240 / 240 - Time: 0.460Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.473--------------------------------- Symfc end --------------------------------Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 336/336Permutation basis: 8736/8736Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 937Number of blocks in projector: 937Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 4--- Eigsh_solver_block: 1 / 4 ---Block_size: 390Use standard eigh solver.--- Eigsh_solver_block: 2 / 4 ---Block_size: 236Use standard eigh solver.--- Eigsh_solver_block: 3 / 4 ---Block_size: 192Use standard eigh solver.--- Eigsh_solver_block: 4 / 4 ---Block_size: 119Use standard eigh solver.Tree of FC basis block matrices:- (937, 920), data: False|-- (119, 116), data: True|-- (192, 189), data: True|-- (236, 231), data: True|-- (390, 384), data: TrueMax drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-08 21:40:02]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 21:40:02]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [2 2 1]Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5]Spacegroup: I-42d (122)------------------------------ primitive cell ------------------------------Lattice vectors: a -4.253710555000000 4.253710555000000 4.266117695000000 b 4.253710555000000 -4.253710555000000 4.266117695000000 c 4.253710555000000 4.253710555000000 -4.266117695000000Atomic positions (fractional): 1 Yb 0.75000000000000 0.25000000000000 0.50000000000000 173.054 2 Yb 0.00000000000000 0.00000000000000 0.00000000000000 173.054 3 La 0.37500000000000 0.75373561009238 0.87873561009238 138.905 4 La 0.50373561009238 0.62500000000000 0.37873561009238 138.905 5 La 0.87500000000000 0.49626438990762 0.12126438990762 138.905 6 La 0.24626438990762 0.12500000000000 0.62126438990762 138.905 7 S 0.97401041080265 0.72600820746808 0.60379040073473 32.065 8 S 0.62778219326665 0.52399179253192 0.74800220333458 32.065 9 S 0.12221780673335 0.37022001006793 0.39620959926527 32.065 10 S 0.62977998993208 0.02598958919735 0.75199779666542 32.065 11 S 0.47600820746808 0.22401041080265 0.10379040073473 32.065 12 S 0.27399179253192 0.87778219326665 0.24800220333458 32.065 13 S 0.12022001006793 0.37221780673335 0.89620959926527 32.065 14 S 0.77598958919735 0.87977998993207 0.25199779666542 32.065-------------------------------- supercell ---------------------------------Lattice vectors: a 17.014842219999998 0.000000000000000 0.000000000000000 b 0.000000000000000 17.014842219999998 0.000000000000000 c 0.000000000000000 0.000000000000000 8.532235390000000Atomic positions (fractional): 1 Yb 0.25000000000000 0.00000000000000 0.75000000000000 173.054 > 1 2 Yb 0.75000000000000 0.00000000000000 0.75000000000000 173.054 > 1 3 Yb 0.25000000000000 0.50000000000000 0.75000000000000 173.054 > 1 4 Yb 0.75000000000000 0.50000000000000 0.75000000000000 173.054 > 1 5 Yb 0.00000000000000 0.00000000000000 0.00000000000000 173.054 > 5 6 Yb 0.50000000000000 0.00000000000000 0.00000000000000 173.054 > 5 7 Yb 0.00000000000000 0.50000000000000 0.00000000000000 173.054 > 5 8 Yb 0.50000000000000 0.50000000000000 0.00000000000000 173.054 > 5 9 Yb 0.00000000000000 0.25000000000000 0.25000000000000 173.054 > 1 10 Yb 0.50000000000000 0.25000000000000 0.25000000000000 173.054 > 1 11 Yb 0.00000000000000 0.75000000000000 0.25000000000000 173.054 > 1 12 Yb 0.50000000000000 0.75000000000000 0.25000000000000 173.054 > 1 13 Yb 0.25000000000000 0.25000000000000 0.50000000000000 173.054 > 5 14 Yb 0.75000000000000 0.25000000000000 0.50000000000000 173.054 > 5 15 Yb 0.25000000000000 0.75000000000000 0.50000000000000 173.054 > 5 16 Yb 0.75000000000000 0.75000000000000 0.50000000000000 173.054 > 5 17 La 0.31436780504619 0.12500000000000 0.12500000000000 138.905 > 17 18 La 0.81436780504619 0.12500000000000 0.12500000000000 138.905 > 17 19 La 0.31436780504619 0.62500000000000 0.12500000000000 138.905 > 17 20 La 0.81436780504619 0.62500000000000 0.12500000000000 138.905 > 17 21 La 0.12500000000000 0.06436780504619 0.37500000000000 138.905 > 21 22 La 0.62500000000000 0.06436780504619 0.37500000000000 138.905 > 21 23 La 0.12500000000000 0.56436780504619 0.37500000000000 138.905 > 21 24 La 0.62500000000000 0.56436780504619 0.37500000000000 138.905 > 21 25 La 0.43563219495381 0.12500000000000 0.62500000000000 138.905 > 25 26 La 0.93563219495381 0.12500000000000 0.62500000000000 138.905 > 25 27 La 0.43563219495381 0.62500000000000 0.62500000000000 138.905 > 25 28 La 0.93563219495381 0.62500000000000 0.62500000000000 138.905 > 25 29 La 0.12500000000000 0.18563219495381 0.87500000000000 138.905 > 29 30 La 0.62500000000000 0.18563219495381 0.87500000000000 138.905 > 29 31 La 0.12500000000000 0.68563219495381 0.87500000000000 138.905 > 29 32 La 0.62500000000000 0.68563219495381 0.87500000000000 138.905 > 29 33 La 0.06436780504619 0.37500000000000 0.62500000000000 138.905 > 17 34 La 0.56436780504619 0.37500000000000 0.62500000000000 138.905 > 17 35 La 0.06436780504619 0.87500000000000 0.62500000000000 138.905 > 17 36 La 0.56436780504619 0.87500000000000 0.62500000000000 138.905 > 17 37 La 0.37500000000000 0.31436780504619 0.87500000000000 138.905 > 21 38 La 0.87500000000000 0.31436780504619 0.87500000000000 138.905 > 21 39 La 0.37500000000000 0.81436780504619 0.87500000000000 138.905 > 21 40 La 0.87500000000000 0.81436780504619 0.87500000000000 138.905 > 21 41 La 0.18563219495381 0.37500000000000 0.12500000000000 138.905 > 25 42 La 0.68563219495381 0.37500000000000 0.12500000000000 138.905 > 25 43 La 0.18563219495381 0.87500000000000 0.12500000000000 138.905 > 25 44 La 0.68563219495381 0.87500000000000 0.12500000000000 138.905 > 25 45 La 0.37500000000000 0.43563219495381 0.37500000000000 138.905 > 29 46 La 0.87500000000000 0.43563219495381 0.37500000000000 138.905 > 29 47 La 0.37500000000000 0.93563219495381 0.37500000000000 138.905 > 29 48 La 0.87500000000000 0.93563219495381 0.37500000000000 138.905 > 29 49 S 0.08894704935004 0.21294815101733 0.54811410876800 32.065 > 49 50 S 0.58894704935004 0.21294815101733 0.54811410876800 32.065 > 49 51 S 0.08894704935004 0.71294815101733 0.54811410876800 32.065 > 49 52 S 0.58894704935004 0.71294815101733 0.54811410876800 32.065 > 49 53 S 0.16105295064996 0.21294815101733 0.20188589123200 32.065 > 53 54 S 0.66105295064996 0.21294815101733 0.20188589123200 32.065 > 53 55 S 0.16105295064996 0.71294815101733 0.20188589123200 32.065 > 53 56 S 0.66105295064996 0.71294815101733 0.20188589123200 32.065 > 53 57 S 0.16105295064996 0.03705184898267 0.04811410876800 32.065 > 57 58 S 0.66105295064996 0.03705184898267 0.04811410876800 32.065 > 57 59 S 0.16105295064996 0.53705184898267 0.04811410876800 32.065 > 57 60 S 0.66105295064996 0.53705184898267 0.04811410876800 32.065 > 57 61 S 0.03705184898267 0.33894704935004 0.95188589123200 32.065 > 61 62 S 0.53705184898267 0.33894704935004 0.95188589123200 32.065 > 61 63 S 0.03705184898267 0.83894704935004 0.95188589123200 32.065 > 61 64 S 0.53705184898267 0.83894704935004 0.95188589123200 32.065 > 61 65 S 0.46294815101733 0.08894704935004 0.29811410876800 32.065 > 65 66 S 0.96294815101733 0.08894704935004 0.29811410876800 32.065 > 65 67 S 0.46294815101733 0.58894704935004 0.29811410876800 32.065 > 65 68 S 0.96294815101733 0.58894704935004 0.29811410876800 32.065 > 65 69 S 0.21294815101733 0.41105295064996 0.45188589123200 32.065 > 69 70 S 0.71294815101733 0.41105295064996 0.45188589123200 32.065 > 69 71 S 0.21294815101733 0.91105295064996 0.45188589123200 32.065 > 69 72 S 0.71294815101733 0.91105295064996 0.45188589123200 32.065 > 69 73 S 0.28705184898267 0.16105295064996 0.79811410876800 32.065 > 73 74 S 0.78705184898267 0.16105295064996 0.79811410876800 32.065 > 73 75 S 0.28705184898267 0.66105295064996 0.79811410876800 32.065 > 73 76 S 0.78705184898267 0.66105295064996 0.79811410876800 32.065 > 73 77 S 0.08894704935004 0.03705184898267 0.70188589123200 32.065 > 77 78 S 0.58894704935004 0.03705184898267 0.70188589123200 32.065 > 77 79 S 0.08894704935004 0.53705184898267 0.70188589123200 32.065 > 77 80 S 0.58894704935004 0.53705184898267 0.70188589123200 32.065 > 77 81 S 0.33894704935004 0.46294815101733 0.04811410876800 32.065 > 49 82 S 0.83894704935004 0.46294815101733 0.04811410876800 32.065 > 49 83 S 0.33894704935004 0.96294815101733 0.04811410876800 32.065 > 49 84 S 0.83894704935004 0.96294815101733 0.04811410876800 32.065 > 49 85 S 0.41105295064996 0.46294815101733 0.70188589123200 32.065 > 53 86 S 0.91105295064996 0.46294815101733 0.70188589123200 32.065 > 53 87 S 0.41105295064996 0.96294815101733 0.70188589123200 32.065 > 53 88 S 0.91105295064996 0.96294815101733 0.70188589123200 32.065 > 53 89 S 0.41105295064996 0.28705184898267 0.54811410876800 32.065 > 57 90 S 0.91105295064996 0.28705184898267 0.54811410876800 32.065 > 57 91 S 0.41105295064996 0.78705184898267 0.54811410876800 32.065 > 57 92 S 0.91105295064996 0.78705184898267 0.54811410876800 32.065 > 57 93 S 0.28705184898267 0.08894704935004 0.45188589123200 32.065 > 61 94 S 0.78705184898267 0.08894704935004 0.45188589123200 32.065 > 61 95 S 0.28705184898267 0.58894704935004 0.45188589123200 32.065 > 61 96 S 0.78705184898267 0.58894704935004 0.45188589123200 32.065 > 61 97 S 0.21294815101733 0.33894704935004 0.79811410876800 32.065 > 65 98 S 0.71294815101733 0.33894704935004 0.79811410876800 32.065 > 65 99 S 0.21294815101733 0.83894704935004 0.79811410876800 32.065 > 65 100 S 0.71294815101733 0.83894704935004 0.79811410876800 32.065 > 65 101 S 0.46294815101733 0.16105295064996 0.95188589123200 32.065 > 69 102 S 0.96294815101733 0.16105295064996 0.95188589123200 32.065 > 69 103 S 0.46294815101733 0.66105295064996 0.95188589123200 32.065 > 69 104 S 0.96294815101733 0.66105295064996 0.95188589123200 32.065 > 69 105 S 0.03705184898267 0.41105295064996 0.29811410876800 32.065 > 73 106 S 0.53705184898267 0.41105295064996 0.29811410876800 32.065 > 73 107 S 0.03705184898267 0.91105295064996 0.29811410876800 32.065 > 73 108 S 0.53705184898267 0.91105295064996 0.29811410876800 32.065 > 73 109 S 0.33894704935004 0.28705184898267 0.20188589123200 32.065 > 77 110 S 0.83894704935004 0.28705184898267 0.20188589123200 32.065 > 77 111 S 0.33894704935004 0.78705184898267 0.20188589123200 32.065 > 77 112 S 0.83894704935004 0.78705184898267 0.20188589123200 32.065 > 77----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 7.9897594 0.0000000 0.0000000 0.0000000 7.9897594 0.0000000 0.0000000 0.0000000 8.0792046-------------------------- Born effective charges -------------------------- 1 Yb 2.4735926 0.0650139 0.0000000 -0.0650139 2.4735926 0.0000000 -0.0000000 0.0000000 2.7199052 2 Yb 2.4735926 -0.0650139 0.0000000 0.0650139 2.4735926 0.0000000 -0.0000000 0.0000000 2.7199052 3 La 3.9867709 0.0000000 0.0000000 0.0000000 4.3496894 -0.1778609 -0.0000000 -0.0914278 3.9515193 4 La 4.3496894 0.0000000 -0.1778609 0.0000000 3.9867709 0.0000000 -0.0914278 0.0000000 3.9515193 5 La 3.9867709 0.0000000 0.0000000 0.0000000 4.3496894 0.1778609 -0.0000000 0.0914278 3.9515193 6 La 4.3496894 0.0000000 0.1778609 0.0000000 3.9867709 0.0000000 0.0914278 0.0000000 3.9515193 7 S -2.3593187 -0.0879733 -0.1474521 -0.0808896 -3.0457077 -0.2199441 -0.0420349 -0.4061065 -2.6557360 8 S -2.3593187 0.0879733 -0.1474521 0.0808896 -3.0457077 0.2199441 -0.0420349 0.4061065 -2.6557360 9 S -2.3593187 -0.0879733 0.1474521 -0.0808896 -3.0457077 0.2199441 0.0420349 0.4061065 -2.6557360 10 S -3.0457077 0.0808896 -0.2199441 0.0879733 -2.3593187 0.1474521 -0.4061065 0.0420349 -2.6557360 11 S -3.0457077 -0.0808896 -0.2199441 -0.0879733 -2.3593187 -0.1474521 -0.4061065 -0.0420349 -2.6557360 12 S -3.0457077 0.0808896 0.2199441 0.0879733 -2.3593187 -0.1474521 0.4061065 -0.0420349 -2.6557360 13 S -3.0457077 -0.0808896 0.2199441 -0.0879733 -2.3593187 0.1474521 0.4061065 0.0420349 -2.6557360 14 S -2.3593187 0.0879733 0.1474521 0.0808896 -3.0457077 -0.2199441 0.0420349 -0.4061065 -2.6557360----------------------------------------------------------------------------Sets of supercell forces were read from "FORCES_FC3.xz".Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".----------------------------- Force constants ------------------------------Computing fc3[ 1, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 17, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 49, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx)fc3 was written into "fc3.hdf5".Max drift of fc2: 0.00000000 (yx) 0.00000000 (yx) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 21:40:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 21:40:14]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: conductivity-RTAHDF5 data compression filter: gzipCrystal structure was read from "phono3py.yaml".Supercell (dim): [2 2 1]Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5]Spacegroup: I-42d (122)------------------------------ primitive cell ------------------------------Lattice vectors: a -4.253710555000000 4.253710555000000 4.266117695000000 b 4.253710555000000 -4.253710555000000 4.266117695000000 c 4.253710555000000 4.253710555000000 -4.266117695000000Atomic positions (fractional): 1 Yb 0.75000000000000 0.25000000000000 0.50000000000000 173.054 2 Yb 0.00000000000000 0.00000000000000 0.00000000000000 173.054 3 La 0.37500000000000 0.75373561009238 0.87873561009238 138.905 4 La 0.50373561009238 0.62500000000000 0.37873561009238 138.905 5 La 0.87500000000000 0.49626438990762 0.12126438990762 138.905 6 La 0.24626438990762 0.12500000000000 0.62126438990762 138.905 7 S 0.97401041080265 0.72600820746808 0.60379040073473 32.065 8 S 0.62778219326665 0.52399179253192 0.74800220333458 32.065 9 S 0.12221780673335 0.37022001006793 0.39620959926527 32.065 10 S 0.62977998993208 0.02598958919735 0.75199779666542 32.065 11 S 0.47600820746808 0.22401041080265 0.10379040073473 32.065 12 S 0.27399179253192 0.87778219326665 0.24800220333458 32.065 13 S 0.12022001006793 0.37221780673335 0.89620959926527 32.065 14 S 0.77598958919735 0.87977998993207 0.25199779666542 32.065-------------------------------- supercell ---------------------------------Lattice vectors: a 17.014842219999998 0.000000000000000 0.000000000000000 b 0.000000000000000 17.014842219999998 0.000000000000000 c 0.000000000000000 0.000000000000000 8.532235390000000Atomic positions (fractional): 1 Yb 0.25000000000000 0.00000000000000 0.75000000000000 173.054 > 1 2 Yb 0.75000000000000 0.00000000000000 0.75000000000000 173.054 > 1 3 Yb 0.25000000000000 0.50000000000000 0.75000000000000 173.054 > 1 4 Yb 0.75000000000000 0.50000000000000 0.75000000000000 173.054 > 1 5 Yb 0.00000000000000 0.00000000000000 0.00000000000000 173.054 > 5 6 Yb 0.50000000000000 0.00000000000000 0.00000000000000 173.054 > 5 7 Yb 0.00000000000000 0.50000000000000 0.00000000000000 173.054 > 5 8 Yb 0.50000000000000 0.50000000000000 0.00000000000000 173.054 > 5 9 Yb 0.00000000000000 0.25000000000000 0.25000000000000 173.054 > 1 10 Yb 0.50000000000000 0.25000000000000 0.25000000000000 173.054 > 1 11 Yb 0.00000000000000 0.75000000000000 0.25000000000000 173.054 > 1 12 Yb 0.50000000000000 0.75000000000000 0.25000000000000 173.054 > 1 13 Yb 0.25000000000000 0.25000000000000 0.50000000000000 173.054 > 5 14 Yb 0.75000000000000 0.25000000000000 0.50000000000000 173.054 > 5 15 Yb 0.25000000000000 0.75000000000000 0.50000000000000 173.054 > 5 16 Yb 0.75000000000000 0.75000000000000 0.50000000000000 173.054 > 5 17 La 0.31436780504619 0.12500000000000 0.12500000000000 138.905 > 17 18 La 0.81436780504619 0.12500000000000 0.12500000000000 138.905 > 17 19 La 0.31436780504619 0.62500000000000 0.12500000000000 138.905 > 17 20 La 0.81436780504619 0.62500000000000 0.12500000000000 138.905 > 17 21 La 0.12500000000000 0.06436780504619 0.37500000000000 138.905 > 21 22 La 0.62500000000000 0.06436780504619 0.37500000000000 138.905 > 21 23 La 0.12500000000000 0.56436780504619 0.37500000000000 138.905 > 21 24 La 0.62500000000000 0.56436780504619 0.37500000000000 138.905 > 21 25 La 0.43563219495381 0.12500000000000 0.62500000000000 138.905 > 25 26 La 0.93563219495381 0.12500000000000 0.62500000000000 138.905 > 25 27 La 0.43563219495381 0.62500000000000 0.62500000000000 138.905 > 25 28 La 0.93563219495381 0.62500000000000 0.62500000000000 138.905 > 25 29 La 0.12500000000000 0.18563219495381 0.87500000000000 138.905 > 29 30 La 0.62500000000000 0.18563219495381 0.87500000000000 138.905 > 29 31 La 0.12500000000000 0.68563219495381 0.87500000000000 138.905 > 29 32 La 0.62500000000000 0.68563219495381 0.87500000000000 138.905 > 29 33 La 0.06436780504619 0.37500000000000 0.62500000000000 138.905 > 17 34 La 0.56436780504619 0.37500000000000 0.62500000000000 138.905 > 17 35 La 0.06436780504619 0.87500000000000 0.62500000000000 138.905 > 17 36 La 0.56436780504619 0.87500000000000 0.62500000000000 138.905 > 17 37 La 0.37500000000000 0.31436780504619 0.87500000000000 138.905 > 21 38 La 0.87500000000000 0.31436780504619 0.87500000000000 138.905 > 21 39 La 0.37500000000000 0.81436780504619 0.87500000000000 138.905 > 21 40 La 0.87500000000000 0.81436780504619 0.87500000000000 138.905 > 21 41 La 0.18563219495381 0.37500000000000 0.12500000000000 138.905 > 25 42 La 0.68563219495381 0.37500000000000 0.12500000000000 138.905 > 25 43 La 0.18563219495381 0.87500000000000 0.12500000000000 138.905 > 25 44 La 0.68563219495381 0.87500000000000 0.12500000000000 138.905 > 25 45 La 0.37500000000000 0.43563219495381 0.37500000000000 138.905 > 29 46 La 0.87500000000000 0.43563219495381 0.37500000000000 138.905 > 29 47 La 0.37500000000000 0.93563219495381 0.37500000000000 138.905 > 29 48 La 0.87500000000000 0.93563219495381 0.37500000000000 138.905 > 29 49 S 0.08894704935004 0.21294815101733 0.54811410876800 32.065 > 49 50 S 0.58894704935004 0.21294815101733 0.54811410876800 32.065 > 49 51 S 0.08894704935004 0.71294815101733 0.54811410876800 32.065 > 49 52 S 0.58894704935004 0.71294815101733 0.54811410876800 32.065 > 49 53 S 0.16105295064996 0.21294815101733 0.20188589123200 32.065 > 53 54 S 0.66105295064996 0.21294815101733 0.20188589123200 32.065 > 53 55 S 0.16105295064996 0.71294815101733 0.20188589123200 32.065 > 53 56 S 0.66105295064996 0.71294815101733 0.20188589123200 32.065 > 53 57 S 0.16105295064996 0.03705184898267 0.04811410876800 32.065 > 57 58 S 0.66105295064996 0.03705184898267 0.04811410876800 32.065 > 57 59 S 0.16105295064996 0.53705184898267 0.04811410876800 32.065 > 57 60 S 0.66105295064996 0.53705184898267 0.04811410876800 32.065 > 57 61 S 0.03705184898267 0.33894704935004 0.95188589123200 32.065 > 61 62 S 0.53705184898267 0.33894704935004 0.95188589123200 32.065 > 61 63 S 0.03705184898267 0.83894704935004 0.95188589123200 32.065 > 61 64 S 0.53705184898267 0.83894704935004 0.95188589123200 32.065 > 61 65 S 0.46294815101733 0.08894704935004 0.29811410876800 32.065 > 65 66 S 0.96294815101733 0.08894704935004 0.29811410876800 32.065 > 65 67 S 0.46294815101733 0.58894704935004 0.29811410876800 32.065 > 65 68 S 0.96294815101733 0.58894704935004 0.29811410876800 32.065 > 65 69 S 0.21294815101733 0.41105295064996 0.45188589123200 32.065 > 69 70 S 0.71294815101733 0.41105295064996 0.45188589123200 32.065 > 69 71 S 0.21294815101733 0.91105295064996 0.45188589123200 32.065 > 69 72 S 0.71294815101733 0.91105295064996 0.45188589123200 32.065 > 69 73 S 0.28705184898267 0.16105295064996 0.79811410876800 32.065 > 73 74 S 0.78705184898267 0.16105295064996 0.79811410876800 32.065 > 73 75 S 0.28705184898267 0.66105295064996 0.79811410876800 32.065 > 73 76 S 0.78705184898267 0.66105295064996 0.79811410876800 32.065 > 73 77 S 0.08894704935004 0.03705184898267 0.70188589123200 32.065 > 77 78 S 0.58894704935004 0.03705184898267 0.70188589123200 32.065 > 77 79 S 0.08894704935004 0.53705184898267 0.70188589123200 32.065 > 77 80 S 0.58894704935004 0.53705184898267 0.70188589123200 32.065 > 77 81 S 0.33894704935004 0.46294815101733 0.04811410876800 32.065 > 49 82 S 0.83894704935004 0.46294815101733 0.04811410876800 32.065 > 49 83 S 0.33894704935004 0.96294815101733 0.04811410876800 32.065 > 49 84 S 0.83894704935004 0.96294815101733 0.04811410876800 32.065 > 49 85 S 0.41105295064996 0.46294815101733 0.70188589123200 32.065 > 53 86 S 0.91105295064996 0.46294815101733 0.70188589123200 32.065 > 53 87 S 0.41105295064996 0.96294815101733 0.70188589123200 32.065 > 53 88 S 0.91105295064996 0.96294815101733 0.70188589123200 32.065 > 53 89 S 0.41105295064996 0.28705184898267 0.54811410876800 32.065 > 57 90 S 0.91105295064996 0.28705184898267 0.54811410876800 32.065 > 57 91 S 0.41105295064996 0.78705184898267 0.54811410876800 32.065 > 57 92 S 0.91105295064996 0.78705184898267 0.54811410876800 32.065 > 57 93 S 0.28705184898267 0.08894704935004 0.45188589123200 32.065 > 61 94 S 0.78705184898267 0.08894704935004 0.45188589123200 32.065 > 61 95 S 0.28705184898267 0.58894704935004 0.45188589123200 32.065 > 61 96 S 0.78705184898267 0.58894704935004 0.45188589123200 32.065 > 61 97 S 0.21294815101733 0.33894704935004 0.79811410876800 32.065 > 65 98 S 0.71294815101733 0.33894704935004 0.79811410876800 32.065 > 65 99 S 0.21294815101733 0.83894704935004 0.79811410876800 32.065 > 65 100 S 0.71294815101733 0.83894704935004 0.79811410876800 32.065 > 65 101 S 0.46294815101733 0.16105295064996 0.95188589123200 32.065 > 69 102 S 0.96294815101733 0.16105295064996 0.95188589123200 32.065 > 69 103 S 0.46294815101733 0.66105295064996 0.95188589123200 32.065 > 69 104 S 0.96294815101733 0.66105295064996 0.95188589123200 32.065 > 69 105 S 0.03705184898267 0.41105295064996 0.29811410876800 32.065 > 73 106 S 0.53705184898267 0.41105295064996 0.29811410876800 32.065 > 73 107 S 0.03705184898267 0.91105295064996 0.29811410876800 32.065 > 73 108 S 0.53705184898267 0.91105295064996 0.29811410876800 32.065 > 73 109 S 0.33894704935004 0.28705184898267 0.20188589123200 32.065 > 77 110 S 0.83894704935004 0.28705184898267 0.20188589123200 32.065 > 77 111 S 0.33894704935004 0.78705184898267 0.20188589123200 32.065 > 77 112 S 0.83894704935004 0.78705184898267 0.20188589123200 32.065 > 77----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 7.9897594 0.0000000 0.0000000 0.0000000 7.9897594 0.0000000 0.0000000 0.0000000 8.0792046-------------------------- Born effective charges -------------------------- 1 Yb 2.4735926 0.0650139 0.0000000 -0.0650139 2.4735926 0.0000000 -0.0000000 0.0000000 2.7199052 2 Yb 2.4735926 -0.0650139 0.0000000 0.0650139 2.4735926 0.0000000 -0.0000000 0.0000000 2.7199052 3 La 3.9867709 0.0000000 0.0000000 0.0000000 4.3496894 -0.1778609 -0.0000000 -0.0914278 3.9515193 4 La 4.3496894 0.0000000 -0.1778609 0.0000000 3.9867709 0.0000000 -0.0914278 0.0000000 3.9515193 5 La 3.9867709 0.0000000 0.0000000 0.0000000 4.3496894 0.1778609 -0.0000000 0.0914278 3.9515193 6 La 4.3496894 0.0000000 0.1778609 0.0000000 3.9867709 0.0000000 0.0914278 0.0000000 3.9515193 7 S -2.3593187 -0.0879733 -0.1474521 -0.0808896 -3.0457077 -0.2199441 -0.0420349 -0.4061065 -2.6557360 8 S -2.3593187 0.0879733 -0.1474521 0.0808896 -3.0457077 0.2199441 -0.0420349 0.4061065 -2.6557360 9 S -2.3593187 -0.0879733 0.1474521 -0.0808896 -3.0457077 0.2199441 0.0420349 0.4061065 -2.6557360 10 S -3.0457077 0.0808896 -0.2199441 0.0879733 -2.3593187 0.1474521 -0.4061065 0.0420349 -2.6557360 11 S -3.0457077 -0.0808896 -0.2199441 -0.0879733 -2.3593187 -0.1474521 -0.4061065 -0.0420349 -2.6557360 12 S -3.0457077 0.0808896 0.2199441 0.0879733 -2.3593187 -0.1474521 0.4061065 -0.0420349 -2.6557360 13 S -3.0457077 -0.0808896 0.2199441 -0.0879733 -2.3593187 0.1474521 0.4061065 0.0420349 -2.6557360 14 S -2.3593187 0.0879733 0.1474521 0.0808896 -3.0457077 -0.2199441 0.0420349 -0.4061065 -2.6557360----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx)Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 8 8 8 ]fc3-r2q-transformation over three atoms: True--------------------------- Phonon calculations ----------------------------Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.61, Number of G-points: 321, Lambda: 0.18Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/59) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 59Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.869 ( 0.000 0.000 0.000) 0.000 2.177 ( 0.000 0.000 0.000) 0.000 2.315 ( -0.000 -0.000 0.000) 0.000 2.315 ( 0.000 0.000 0.000) 0.000 2.679 ( 0.000 0.000 0.000) 0.000 2.679 ( -0.000 0.000 0.000) 0.000 2.854 ( 0.000 0.000 0.000) 0.000 2.997 ( 0.000 0.000 0.000) 0.000 3.574 ( -0.000 0.000 0.000) 0.000 3.574 ( -0.000 0.000 0.000) 0.000 3.602 ( 0.000 0.000 0.000) 0.000 3.713 ( 0.000 0.000 0.000) 0.000 4.034 ( 0.000 0.000 0.000) 0.000 4.254 ( 0.000 0.000 0.000) 0.000 4.254 ( 0.000 0.000 0.000) 0.000 4.988 ( 0.000 0.000 0.000) 0.000 4.988 ( 0.000 -0.000 0.000) 0.000 5.280 ( 0.000 0.000 0.000) 0.000 5.431 ( 0.000 0.000 0.000) 0.000 5.431 ( -0.000 0.000 0.000) 0.000 5.454 ( 0.000 0.000 0.000) 0.000 5.497 ( 0.000 0.000 0.000) 0.000 5.842 ( 0.000 0.000 0.000) 0.000 5.842 ( 0.000 -0.000 0.000) 0.000 5.953 ( 0.000 0.000 0.000) 0.000 6.439 ( 0.000 0.000 0.000) 0.000 6.439 ( 0.000 0.000 0.000) 0.000 6.770 ( 0.000 0.000 0.000) 0.000 7.000 ( 0.000 0.000 0.000) 0.000 7.012 ( 0.000 0.000 0.000) 0.000 7.170 ( 0.000 0.000 0.000) 0.000 7.170 ( 0.000 0.000 0.000) 0.000 7.520 ( 0.000 0.000 0.000) 0.000 7.780 ( 0.000 0.000 0.000) 0.000 7.955 ( 0.000 0.000 0.000) 0.000 8.137 ( 0.000 0.000 0.000) 0.000 8.683 ( 0.000 0.000 0.000) 0.000 8.683 ( 0.000 0.000 0.000) 0.000 8.764 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/59) =======================q-point: ( 0.12 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.504 ( -0.000 16.723 17.186) 23.980 0.523 ( -0.000 16.899 17.762) 24.516 0.952 ( -0.000 34.542 27.679) 44.264 1.836 ( 0.000 0.069 -4.215) 4.216 2.236 ( 0.000 -1.541 3.648) 3.960 2.317 ( 0.000 -0.078 0.187) 0.203 2.323 ( -0.000 0.688 0.328) 0.762 2.676 ( 0.000 -1.234 0.910) 1.533 2.690 ( -0.000 0.314 0.717) 0.783 2.848 ( -0.000 0.428 -0.825) 0.929 3.009 ( 0.000 -3.210 3.780) 4.959 3.361 ( 0.000 -12.060 -2.279) 12.273 3.465 ( 0.000 -10.850 0.157) 10.851 3.715 ( -0.000 7.853 -7.690) 10.991 3.856 ( -0.000 2.311 4.419) 4.987 4.015 ( 0.000 -6.186 7.215) 9.504 4.246 ( 0.000 -2.786 -1.255) 3.056 4.324 ( -0.000 6.550 0.534) 6.572 5.000 ( -0.000 0.919 0.362) 0.987 5.069 ( -0.000 6.139 -3.513) 7.073 5.283 ( 0.000 -3.731 1.900) 4.187 5.410 ( 0.000 0.087 -3.702) 3.703 5.485 ( -0.000 0.222 -1.474) 1.490 5.499 ( -0.000 3.781 -5.881) 6.992 5.525 ( -0.000 5.468 0.703) 5.513 5.767 ( 0.000 -1.450 -6.626) 6.783 5.858 ( -0.000 7.952 -9.884) 12.686 6.362 ( 0.000 -8.136 6.807) 10.609 6.463 ( 0.000 -1.231 3.452) 3.665 6.772 ( -0.000 8.458 -0.994) 8.516 6.921 ( 0.000 -1.900 -4.808) 5.169 7.038 ( 0.000 -1.741 3.406) 3.825 7.173 ( 0.000 -0.619 6.808) 6.836 7.263 ( -0.000 6.896 3.827) 7.887 7.497 ( 0.000 -1.263 -1.647) 2.075 7.798 ( 0.000 -1.117 3.286) 3.471 7.909 ( -0.000 2.366 -8.511) 8.833 8.094 ( 0.000 -5.954 1.817) 6.225 8.440 ( 0.000 -8.963 12.343) 15.254 8.655 ( 0.000 -2.437 -1.536) 2.881 8.768 ( -0.000 0.896 -0.280) 0.939 9.014 ( -0.000 9.141 -13.109) 15.981======================= Grid point 2 (3/59) =======================q-point: ( 0.25 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.981 ( -0.000 14.490 15.887) 21.503 1.008 ( -0.000 15.444 16.019) 22.251 1.729 ( -0.000 10.251 6.819) 12.312 1.795 ( -0.000 15.964 5.795) 16.983 2.291 ( -0.000 1.076 3.369) 3.537 2.302 ( 0.000 -0.808 -2.094) 2.245 2.354 ( -0.000 2.763 2.417) 3.671 2.660 ( 0.000 -3.666 0.647) 3.723 2.713 ( -0.000 0.368 3.077) 3.099 2.865 ( -0.000 0.811 1.698) 1.882 2.966 ( 0.000 -4.287 0.013) 4.287 3.238 ( 0.000 -5.140 2.799) 5.853 3.314 ( 0.000 -9.767 0.817) 9.802 3.612 ( 0.000 -3.627 -7.888) 8.682 3.905 ( 0.000 -0.116 -0.732) 0.741 4.067 ( 0.000 -0.674 3.968) 4.025 4.181 ( 0.000 -4.419 0.407) 4.438 4.418 ( -0.000 4.743 0.209) 4.748 5.013 ( -0.000 0.326 -0.030) 0.327 5.114 ( -0.000 5.254 -2.529) 5.831 5.242 ( 0.000 -2.973 -1.871) 3.513 5.329 ( 0.000 -1.491 -4.173) 4.432 5.401 ( -0.000 2.061 -9.566) 9.786 5.481 ( -0.000 1.982 -2.254) 3.001 5.648 ( -0.000 0.320 -4.266) 4.278 5.700 ( -0.000 4.870 7.208) 8.699 5.854 ( -0.000 7.344 -5.598) 9.234 6.331 ( 0.000 -6.332 3.455) 7.213 6.482 ( 0.000 -2.057 2.273) 3.066 6.805 ( 0.000 -3.011 -4.733) 5.610 6.906 ( -0.000 7.438 0.662) 7.467 7.076 ( 0.000 -0.537 4.455) 4.487 7.284 ( -0.000 3.022 4.919) 5.773 7.427 ( -0.000 0.272 1.404) 1.430 7.475 ( -0.000 7.845 1.647) 8.016 7.781 ( -0.000 0.414 -7.021) 7.033 7.850 ( 0.000 -1.055 2.471) 2.687 8.039 ( 0.000 -4.563 1.071) 4.687 8.470 ( 0.000 -6.058 5.841) 8.415 8.581 ( 0.000 -3.221 -1.540) 3.570 8.776 ( -0.000 0.152 0.071) 0.167 8.931 ( -0.000 1.181 -8.343) 8.427======================= Grid point 3 (4/59) =======================q-point: ( 0.38 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.361 ( -0.000 8.335 12.040) 14.644 1.446 ( -0.000 13.705 13.711) 19.386 1.681 ( -0.000 1.534 -5.771) 5.971 2.113 ( -0.000 0.302 -1.837) 1.862 2.237 ( -0.000 3.777 -3.112) 4.894 2.310 ( 0.000 -2.332 1.572) 2.812 2.498 ( -0.000 3.032 3.810) 4.869 2.589 ( 0.000 -3.234 -1.252) 3.468 2.818 ( -0.000 4.557 4.268) 6.243 2.850 ( 0.000 -2.513 3.247) 4.106 3.092 ( -0.000 2.171 8.120) 8.405 3.193 ( 0.000 -1.183 2.996) 3.221 3.273 ( -0.000 2.330 3.502) 4.207 3.428 ( 0.000 -6.298 -5.666) 8.471 3.865 ( 0.000 -2.063 -0.819) 2.219 3.992 ( 0.000 -6.731 -7.864) 10.351 4.179 ( 0.000 -1.064 3.862) 4.006 4.464 ( -0.000 2.402 -0.944) 2.581 5.010 ( 0.000 -0.453 0.094) 0.462 5.112 ( 0.000 0.094 -4.865) 4.866 5.151 ( -0.000 0.901 -4.672) 4.758 5.293 ( 0.000 -1.613 1.815) 2.428 5.317 ( -0.000 2.757 -6.139) 6.730 5.478 ( -0.000 1.287 -1.562) 2.024 5.582 ( 0.000 -1.058 -2.221) 2.460 5.872 ( -0.000 3.298 1.219) 3.517 5.953 ( -0.000 8.801 6.131) 10.726 6.280 ( 0.000 -4.671 0.457) 4.693 6.479 ( 0.000 -1.459 1.621) 2.181 6.665 ( 0.000 -4.067 -6.723) 7.858 7.002 ( -0.000 2.869 1.434) 3.208 7.163 ( -0.000 1.360 6.325) 6.470 7.368 ( -0.000 2.229 -0.424) 2.269 7.384 ( 0.000 -0.081 -3.080) 3.081 7.647 ( -0.000 5.398 0.842) 5.463 7.760 ( -0.000 6.452 1.466) 6.616 7.857 ( 0.000 -2.879 1.452) 3.224 7.989 ( 0.000 -3.432 0.185) 3.437 8.418 ( 0.000 -5.210 -0.001) 5.210 8.553 ( 0.000 -1.795 1.973) 2.667 8.770 ( 0.000 -1.398 0.429) 1.463 8.821 ( 0.000 -0.497 -6.424) 6.443======================= Grid point 4 (5/59) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 78Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.543 ( -0.000 0.000 0.000) 0.000 1.604 ( -0.000 0.000 -0.000) 0.000 1.767 ( -0.000 0.000 0.000) 0.000 1.952 ( 0.000 -0.000 0.000) 0.000 2.274 ( 0.000 -0.000 0.000) 0.000 2.311 ( -0.000 0.000 -0.000) 0.000 2.506 ( 0.000 -0.000 0.000) 0.000 2.574 ( -0.000 0.000 0.000) 0.000 2.840 ( -0.000 0.000 0.000) 0.000 2.987 ( -0.000 0.000 0.000) 0.000 3.022 ( 0.000 -0.000 -0.000) 0.000 3.205 ( -0.000 0.000 0.000) 0.000 3.330 ( -0.000 0.000 0.000) 0.000 3.575 ( 0.000 -0.000 -0.000) 0.000 3.715 ( -0.000 0.000 0.000) 0.000 3.852 ( -0.000 0.000 0.000) 0.000 4.204 ( -0.000 0.000 0.000) 0.000 4.472 ( -0.000 0.000 0.000) 0.000 5.012 ( -0.000 0.000 -0.000) 0.000 5.053 ( -0.000 0.000 0.000) 0.000 5.130 ( -0.000 0.000 0.000) 0.000 5.292 ( -0.000 0.000 -0.000) 0.000 5.304 ( 0.000 -0.000 0.000) 0.000 5.475 ( -0.000 0.000 0.000) 0.000 5.558 ( -0.000 0.000 0.000) 0.000 5.901 ( -0.000 0.000 0.000) 0.000 6.130 ( 0.000 -0.000 0.000) 0.000 6.209 ( -0.000 0.000 0.000) 0.000 6.508 ( 0.000 -0.000 -0.000) 0.000 6.537 ( -0.000 0.000 0.000) 0.000 7.034 ( -0.000 0.000 0.000) 0.000 7.254 ( -0.000 0.000 0.000) 0.000 7.324 ( -0.000 0.000 0.000) 0.000 7.380 ( -0.000 0.000 0.000) 0.000 7.699 ( -0.000 0.000 0.000) 0.000 7.811 ( -0.000 0.000 0.000) 0.000 7.902 ( -0.000 0.000 0.000) 0.000 7.934 ( 0.000 -0.000 0.000) 0.000 8.372 ( -0.000 0.000 0.000) 0.000 8.556 ( -0.000 0.000 0.000) 0.000 8.761 ( -0.000 0.000 -0.000) 0.000 8.762 ( 0.000 -0.000 0.000) 0.000======================= Grid point 10 (6/59) =======================q-point: ( 0.12 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.838 ( 8.109 8.109 18.733) 21.964 0.932 ( 12.846 12.846 17.034) 24.904 1.533 ( 16.020 16.020 27.504) 35.633 1.756 ( 0.194 0.194 -6.373) 6.379 2.278 ( 0.742 0.742 2.576) 2.782 2.324 ( 0.454 0.454 0.588) 0.871 2.327 ( 0.364 0.364 -0.279) 0.585 2.685 ( -1.286 -1.286 1.604) 2.425 2.717 ( 0.317 0.317 2.094) 2.142 2.846 ( 0.403 0.403 1.646) 1.742 3.021 ( -4.843 -4.843 0.254) 6.854 3.281 ( -5.219 -5.219 1.205) 7.479 3.403 ( -5.792 -5.792 -1.932) 8.415 3.614 ( 1.311 1.311 -8.060) 8.271 3.903 ( -0.368 -0.368 1.220) 1.326 4.079 ( -2.997 -2.997 5.309) 6.793 4.234 ( -0.533 -0.533 -1.670) 1.833 4.360 ( 3.315 3.315 1.250) 4.851 5.030 ( 1.343 1.343 1.247) 2.272 5.046 ( 1.880 1.880 -1.821) 3.222 5.296 ( -1.302 -1.302 -0.669) 1.958 5.313 ( -0.466 -0.466 -8.204) 8.231 5.390 ( 0.674 0.674 -6.633) 6.701 5.465 ( 0.342 0.342 -1.844) 1.906 5.630 ( 2.671 2.671 6.972) 7.930 5.709 ( 1.453 1.453 -4.873) 5.289 5.764 ( 4.114 4.114 -3.768) 6.931 6.397 ( -4.864 -4.864 3.495) 7.716 6.487 ( -2.317 -2.317 2.567) 4.162 6.832 ( 5.904 5.904 1.727) 8.526 6.834 ( -0.981 -0.981 -5.515) 5.687 7.093 ( 0.299 0.299 3.310) 3.337 7.265 ( 0.295 0.295 6.501) 6.514 7.375 ( 4.017 4.017 4.698) 7.371 7.467 ( 0.138 0.138 -1.193) 1.209 7.757 ( 3.421 3.421 -13.153) 14.015 7.856 ( -0.766 -0.766 4.589) 4.715 8.083 ( -3.167 -3.167 0.677) 4.530 8.555 ( -3.650 -3.650 6.714) 8.469 8.556 ( -4.888 -4.888 -1.504) 7.074 8.789 ( 1.754 1.754 -1.882) 3.114 8.914 ( 2.588 2.588 -6.674) 7.612======================= Grid point 11 (7/59) =======================q-point: ( 0.25 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.232 ( 3.059 9.224 16.346) 19.017 1.349 ( 9.711 11.177 15.237) 21.246 1.669 ( 0.512 0.814 -5.996) 6.072 2.016 ( 3.181 9.952 7.810) 13.044 2.268 ( 1.538 -2.455 -3.335) 4.417 2.322 ( -0.522 0.395 -0.356) 0.745 2.434 ( 2.899 6.103 6.100) 9.102 2.664 ( 0.016 -4.501 0.333) 4.513 2.751 ( -2.950 0.088 2.596) 3.931 2.914 ( 1.024 -2.795 -0.286) 2.990 2.999 ( 1.794 7.140 11.757) 13.871 3.229 ( -3.551 -5.866 -1.092) 6.943 3.290 ( -3.990 -4.263 -1.042) 5.931 3.510 ( 1.700 -2.450 -4.830) 5.676 3.867 ( -3.965 -3.137 -1.690) 5.331 4.076 ( 0.211 -3.671 -1.428) 3.945 4.192 ( 0.226 -0.172 -1.778) 1.800 4.421 ( 0.040 2.314 0.602) 2.391 5.028 ( 1.143 -0.409 -0.636) 1.371 5.081 ( -0.510 1.922 -0.207) 2.000 5.172 ( 1.500 -1.328 -6.643) 6.938 5.247 ( -1.360 2.859 -5.901) 6.697 5.347 ( -0.366 -2.805 1.946) 3.434 5.455 ( -0.276 1.175 -0.956) 1.540 5.643 ( 4.605 -2.083 -1.338) 5.228 5.773 ( -2.750 5.478 1.464) 6.301 5.879 ( 4.281 6.555 7.309) 10.710 6.348 ( -1.730 -5.334 0.688) 5.650 6.479 ( -3.170 -1.933 1.045) 3.857 6.718 ( -0.436 -3.111 -6.548) 7.262 6.962 ( 4.361 6.338 2.629) 8.131 7.151 ( 1.091 1.280 3.469) 3.855 7.332 ( 1.485 2.185 -1.609) 3.093 7.410 ( 1.401 0.840 -2.426) 2.924 7.566 ( 3.044 6.281 4.977) 8.573 7.677 ( 0.804 4.994 -4.209) 6.580 7.899 ( -0.264 -2.003 3.381) 3.938 8.032 ( -1.636 -3.703 -0.180) 4.052 8.458 ( -4.894 -5.379 -1.219) 7.373 8.573 ( -1.604 -2.611 2.136) 3.736 8.779 ( 0.956 0.857 -1.989) 2.367 8.843 ( 0.439 -1.058 -4.386) 4.533======================= Grid point 12 (8/59) =======================q-point: ( 0.38 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.536 ( 1.316 2.752 8.927) 9.433 1.592 ( 0.435 1.751 -0.925) 2.027 1.718 ( 6.499 8.526 10.550) 15.041 2.048 ( 0.855 -5.923 -5.907) 8.408 2.211 ( 1.152 4.120 -2.564) 4.988 2.325 ( -1.028 0.160 0.559) 1.181 2.534 ( -0.345 -1.677 1.054) 2.010 2.597 ( 3.488 -1.283 -0.253) 3.725 2.788 ( -4.236 1.798 -0.140) 4.604 2.947 ( 0.341 2.157 3.317) 3.971 3.073 ( 0.160 -2.891 -5.142) 5.902 3.196 ( -5.563 -2.910 -1.967) 6.579 3.389 ( 3.795 -3.882 -2.616) 6.026 3.455 ( 5.327 12.294 16.389) 21.169 3.805 ( -6.150 -0.853 -2.772) 6.799 3.889 ( 2.827 -11.112 -7.500) 13.701 4.182 ( -1.100 2.116 -2.818) 3.692 4.451 ( -1.663 0.615 1.023) 2.047 5.011 ( -0.478 0.038 -1.126) 1.224 5.070 ( 0.652 -1.678 1.198) 2.163 5.126 ( 1.026 0.787 -0.086) 1.296 5.245 ( -0.343 3.363 -1.615) 3.746 5.348 ( -0.440 -3.032 3.978) 5.021 5.467 ( -0.706 0.191 1.059) 1.287 5.605 ( 4.258 -1.698 0.117) 4.585 5.853 ( -2.835 3.042 0.833) 4.241 6.093 ( 2.623 5.203 7.751) 9.697 6.266 ( 0.275 -4.823 -1.991) 5.225 6.485 ( -3.044 0.515 2.325) 3.865 6.559 ( -0.859 -4.020 -6.628) 7.799 7.058 ( 5.163 2.077 1.115) 5.676 7.232 ( -0.400 2.815 0.286) 2.858 7.288 ( 1.799 4.067 -5.721) 7.246 7.407 ( 2.377 0.676 0.261) 2.485 7.686 ( 2.562 3.655 1.865) 4.838 7.782 ( -0.779 7.129 1.886) 7.415 7.871 ( 1.181 -3.843 -0.439) 4.044 7.988 ( -0.966 -2.930 0.252) 3.095 8.370 ( -4.504 -4.030 -0.778) 6.094 8.550 ( -3.020 -2.141 -0.585) 3.748 8.749 ( 2.005 0.981 -2.905) 3.664 8.793 ( -0.002 -1.278 0.684) 1.450======================= Grid point 13 (9/59) =======================q-point: (-0.50 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.476 ( 1.895 -5.288 -6.387) 8.505 1.653 ( 1.841 -6.062 -1.207) 6.449 1.750 ( 4.646 -7.184 -1.323) 8.657 2.056 ( 2.117 6.214 7.812) 10.204 2.248 ( -0.098 5.005 -1.977) 5.383 2.322 ( -0.614 -3.466 1.133) 3.698 2.497 ( -0.518 -0.521 -1.064) 1.293 2.603 ( 2.754 0.032 0.184) 2.761 2.783 ( -2.971 0.571 -3.464) 4.599 2.903 ( -0.864 -1.289 -4.479) 4.741 3.079 ( 3.193 0.461 -2.011) 3.801 3.136 ( -3.925 2.090 -3.098) 5.420 3.337 ( 1.154 4.642 -0.927) 4.872 3.479 ( 2.484 -17.227 -8.979) 19.585 3.794 ( -4.871 2.993 -0.387) 5.730 3.892 ( 2.211 8.180 10.595) 13.566 4.162 ( 0.269 2.106 -3.768) 4.325 4.468 ( -2.692 -0.675 0.946) 2.932 5.008 ( 0.243 0.557 0.423) 0.740 5.111 ( 0.735 -0.079 4.995) 5.049 5.161 ( 0.051 -0.018 4.035) 4.036 5.274 ( 0.727 1.127 0.827) 1.576 5.368 ( -0.731 -3.525 5.457) 6.537 5.492 ( -0.644 -1.237 3.245) 3.532 5.606 ( 3.879 -0.019 2.118) 4.420 5.875 ( -3.274 -1.100 -0.274) 3.464 6.111 ( 3.317 -8.220 -3.113) 9.395 6.229 ( 1.031 2.897 0.435) 3.106 6.449 ( -2.488 -0.205 -3.347) 4.176 6.592 ( -1.760 4.333 6.365) 7.899 7.054 ( 4.367 -0.427 -2.636) 5.119 7.184 ( 2.213 0.952 -5.760) 6.244 7.337 ( -1.274 1.973 0.316) 2.369 7.442 ( 3.771 0.964 2.681) 4.727 7.704 ( 1.865 -1.712 -2.182) 3.342 7.793 ( -0.914 -0.676 -0.897) 1.448 7.902 ( 0.439 -5.015 -1.282) 5.195 7.923 ( 0.157 4.605 -1.053) 4.726 8.335 ( -4.345 0.536 -0.026) 4.378 8.505 ( -4.057 0.566 -3.273) 5.244 8.757 ( 2.504 2.186 0.208) 3.330 8.824 ( 0.226 0.136 4.951) 4.958======================= Grid point 14 (10/59) =======================q-point: (-0.38 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.209 ( 3.661 -13.725 -9.986) 17.363 1.351 ( 10.990 -14.628 -10.412) 21.052 1.767 ( 0.915 -1.115 4.736) 4.951 2.103 ( 2.492 -11.325 -3.397) 12.083 2.272 ( -0.338 1.300 0.029) 1.343 2.322 ( 1.329 0.362 2.280) 2.664 2.429 ( 1.159 -4.619 -6.123) 7.758 2.608 ( 1.119 2.833 -0.349) 3.066 2.726 ( -1.727 -2.913 -2.847) 4.424 2.837 ( 2.197 2.105 -3.238) 4.443 2.970 ( -1.789 -2.400 -5.400) 6.174 3.147 ( -1.252 5.709 -2.588) 6.392 3.216 ( -0.917 -3.155 -2.957) 4.420 3.482 ( -3.610 9.039 3.065) 10.205 3.857 ( -3.769 3.940 2.218) 5.886 4.053 ( -0.835 1.336 0.047) 1.576 4.157 ( 4.337 2.920 -0.949) 5.314 4.453 ( -2.641 -2.032 -0.266) 3.342 5.029 ( 1.573 0.314 0.921) 1.850 5.158 ( -1.302 -2.144 2.625) 3.631 5.229 ( 0.785 0.481 2.980) 3.119 5.318 ( 1.426 0.175 5.270) 5.462 5.427 ( -0.400 -1.643 7.828) 8.008 5.516 ( -0.432 -2.898 4.219) 5.137 5.667 ( 2.990 0.633 4.799) 5.689 5.790 ( -0.241 -5.269 -4.250) 6.773 5.980 ( 2.800 -8.111 3.748) 9.364 6.255 ( 0.485 3.737 -2.811) 4.702 6.426 ( -3.326 1.690 -2.485) 4.483 6.748 ( -0.744 4.249 4.890) 6.521 6.998 ( 2.818 -2.032 -2.237) 4.132 7.106 ( 2.321 -1.701 -3.471) 4.508 7.338 ( 0.931 -1.378 -2.082) 2.665 7.445 ( 3.828 -1.485 -0.914) 4.206 7.634 ( 0.771 -9.135 -2.207) 9.429 7.742 ( -2.334 2.181 0.723) 3.275 7.824 ( 0.359 0.774 -3.052) 3.169 7.978 ( -0.012 4.356 -2.412) 4.979 8.370 ( -3.268 4.391 -1.566) 5.694 8.483 ( -5.656 2.799 -2.700) 6.864 8.797 ( 3.154 1.174 1.495) 3.683 8.933 ( 0.316 1.227 7.871) 7.973======================= Grid point 15 (11/59) =======================q-point: (-0.25 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.830 ( 8.403 -17.646 -8.672) 21.383 0.969 ( 17.696 -17.065 -8.922) 26.152 1.590 ( 12.831 -31.430 -13.413) 36.501 1.844 ( -0.046 -2.031 3.738) 4.255 2.241 ( 0.480 -1.356 -3.276) 3.578 2.323 ( 0.876 -0.678 -0.536) 1.230 2.340 ( 0.432 -1.055 0.037) 1.141 2.645 ( -0.301 1.933 -0.755) 2.097 2.685 ( -0.174 1.895 -1.097) 2.197 2.856 ( -1.562 -1.190 1.163) 2.282 2.933 ( -1.923 3.593 -1.761) 4.439 3.181 ( -3.337 5.263 -0.965) 6.306 3.264 ( -3.682 10.638 -2.155) 11.462 3.662 ( -6.681 8.378 3.881) 11.397 3.917 ( 0.128 -1.519 1.132) 1.898 4.004 ( 1.605 -2.904 -3.267) 4.656 4.199 ( 2.372 4.655 -0.657) 5.266 4.401 ( -1.283 -3.823 -0.727) 4.097 5.032 ( 1.953 -0.853 -0.048) 2.132 5.135 ( -1.381 -4.061 1.570) 4.567 5.268 ( 2.563 1.628 0.933) 3.176 5.406 ( 0.233 0.230 4.401) 4.414 5.493 ( -0.204 -0.741 2.046) 2.185 5.537 ( -0.586 -3.274 2.825) 4.364 5.636 ( 2.198 -5.136 1.303) 5.737 5.793 ( 5.402 1.022 6.564) 8.562 5.962 ( -0.197 -7.498 8.240) 11.142 6.263 ( -0.246 4.325 -4.308) 6.109 6.408 ( -4.002 1.808 -3.422) 5.567 6.850 ( -0.189 3.293 1.653) 3.689 6.919 ( 1.638 -5.984 0.153) 6.206 7.059 ( 3.278 -0.114 -1.322) 3.536 7.221 ( 2.240 -5.372 -4.391) 7.291 7.408 ( 3.292 -5.718 -2.560) 7.077 7.484 ( 0.006 -2.200 0.651) 2.294 7.777 ( 0.199 1.664 -3.092) 3.517 7.871 ( -3.466 5.093 3.467) 7.069 7.982 ( -1.230 5.024 -5.894) 7.842 8.379 ( 0.449 2.739 -4.453) 5.247 8.516 ( -9.019 3.383 0.294) 9.637 8.826 ( 3.797 -0.143 1.206) 3.986 9.071 ( 0.302 0.761 8.412) 8.452======================= Grid point 16 (12/59) =======================q-point: (-0.12 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 90Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.493 ( 16.378 -16.378 0.000) 23.162 0.626 ( 20.561 -20.561 0.000) 29.077 0.944 ( 31.132 -31.132 0.000) 44.027 1.868 ( -0.029 0.029 -0.000) 0.041 2.192 ( 0.980 -0.980 0.000) 1.385 2.315 ( 0.083 -0.083 0.000) 0.117 2.326 ( 0.711 -0.711 0.000) 1.006 2.662 ( -1.196 1.196 -0.000) 1.691 2.689 ( 0.383 -0.383 0.000) 0.542 2.855 ( -0.055 0.055 -0.000) 0.078 2.962 ( -2.219 2.219 -0.000) 3.138 3.294 ( -8.838 8.838 -0.000) 12.499 3.392 ( -8.113 8.113 -0.000) 11.474 3.811 ( -2.106 2.106 -0.000) 2.978 3.856 ( 5.192 -5.192 0.000) 7.343 3.909 ( 0.548 -0.548 0.000) 0.775 4.259 ( -2.116 2.116 -0.000) 2.992 4.337 ( 3.043 -3.043 0.000) 4.303 5.012 ( 1.430 -1.430 0.000) 2.022 5.109 ( 0.962 -0.962 0.000) 1.361 5.292 ( 0.610 -0.610 0.000) 0.863 5.432 ( 0.178 -0.178 0.000) 0.252 5.488 ( 2.106 -2.106 0.000) 2.979 5.498 ( 0.020 -0.020 0.000) 0.029 5.640 ( 1.625 -1.625 0.000) 2.298 5.865 ( 1.444 -1.444 0.000) 2.043 5.968 ( 1.409 -1.409 0.000) 1.992 6.259 ( -1.452 1.452 -0.000) 2.054 6.405 ( -2.343 2.343 -0.000) 3.313 6.837 ( 4.009 -4.009 0.000) 5.669 6.922 ( -3.507 3.507 -0.000) 4.960 7.040 ( 2.005 -2.005 0.000) 2.835 7.110 ( 3.260 -3.260 0.000) 4.610 7.286 ( 5.742 -5.742 0.000) 8.120 7.501 ( -1.113 1.113 -0.000) 1.574 7.768 ( -0.674 0.674 -0.000) 0.953 7.937 ( -1.292 1.292 -0.000) 1.827 8.018 ( -6.068 6.068 -0.000) 8.581 8.341 ( 1.771 -1.771 0.000) 2.505 8.579 ( -5.413 5.413 -0.000) 7.654 8.821 ( 2.221 -2.221 0.000) 3.141 9.173 ( -1.235 1.235 -0.000) 1.746======================= Grid point 19 (13/59) =======================q-point: ( 0.25 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.516 ( 4.167 4.167 13.670) 14.885 1.583 ( 0.553 0.553 -2.028) 2.174 1.715 ( 8.802 8.802 10.898) 16.545 2.069 ( 0.538 0.538 -2.623) 2.731 2.260 ( -1.482 -1.482 -3.646) 4.206 2.266 ( 1.314 1.314 -1.301) 2.268 2.544 ( 2.008 2.008 1.497) 3.210 2.686 ( -2.186 -2.186 -2.296) 3.851 2.694 ( -0.028 -0.028 2.844) 2.844 2.931 ( 0.101 0.101 0.942) 0.953 3.116 ( -3.865 -3.865 -4.979) 7.394 3.148 ( -1.912 -1.912 -3.737) 4.613 3.388 ( 9.618 9.618 18.390) 22.873 3.501 ( -0.235 -0.235 -1.205) 1.250 3.734 ( -5.954 -5.954 -4.748) 9.667 4.039 ( -1.661 -1.661 -4.534) 5.106 4.121 ( -0.480 -0.480 -5.478) 5.520 4.429 ( -0.849 -0.849 1.069) 1.607 5.004 ( -0.158 -0.158 -1.739) 1.754 5.088 ( -2.044 -2.044 1.867) 3.440 5.153 ( 3.306 3.306 -0.728) 4.731 5.196 ( 0.840 0.840 0.431) 1.264 5.367 ( -2.135 -2.135 3.026) 4.274 5.458 ( -0.141 -0.141 1.920) 1.930 5.684 ( 0.841 0.841 -0.461) 1.276 5.777 ( 0.913 0.913 2.197) 2.549 6.074 ( 4.551 4.551 8.860) 10.951 6.315 ( -2.261 -2.261 -0.489) 3.235 6.444 ( -2.430 -2.430 0.692) 3.506 6.590 ( -3.175 -3.175 -7.250) 8.528 7.094 ( 6.257 6.257 3.472) 9.505 7.198 ( 2.024 2.024 0.038) 2.863 7.269 ( 3.480 3.480 -9.914) 11.068 7.417 ( 1.432 1.432 0.102) 2.028 7.682 ( 4.826 4.826 2.468) 7.257 7.706 ( 2.969 2.969 2.521) 4.898 7.932 ( -0.863 -0.863 1.498) 1.932 7.989 ( -2.721 -2.721 -0.846) 3.941 8.363 ( -5.473 -5.473 -0.738) 7.775 8.541 ( -3.067 -3.067 -1.756) 4.680 8.769 ( 0.927 0.927 -0.826) 1.549 8.796 ( -0.470 -0.470 -1.670) 1.798======================= Grid point 20 (14/59) =======================q-point: ( 0.38 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.551 ( 1.601 -1.018 -1.702) 2.549 1.698 ( -0.355 -1.251 5.954) 6.094 1.941 ( 7.871 -1.678 2.085) 8.314 2.030 ( 2.762 3.581 3.413) 5.665 2.182 ( -0.043 1.627 -2.797) 3.235 2.302 ( -1.517 2.612 0.094) 3.022 2.526 ( -0.098 -3.237 -1.474) 3.558 2.631 ( 0.188 0.924 -3.266) 3.399 2.745 ( 0.860 0.335 0.669) 1.140 2.881 ( -5.179 -2.489 -3.224) 6.589 3.054 ( 0.317 1.063 -3.847) 4.004 3.100 ( 0.877 4.615 -1.699) 4.995 3.400 ( 4.864 -6.564 -4.384) 9.272 3.625 ( -9.705 2.473 -3.788) 10.707 3.746 ( 5.773 -2.911 2.843) 7.063 3.867 ( 3.573 -2.454 1.789) 4.689 4.091 ( -4.060 4.133 -2.519) 6.318 4.427 ( -2.717 -0.597 -0.005) 2.782 5.000 ( 0.101 0.599 0.873) 1.063 5.113 ( -0.823 -0.240 3.861) 3.956 5.194 ( 3.598 -0.279 3.507) 5.032 5.263 ( 0.415 1.945 3.906) 4.383 5.385 ( -2.028 -1.858 3.848) 4.730 5.498 ( -1.356 -1.720 5.151) 5.597 5.676 ( 3.387 -0.900 0.909) 3.621 5.828 ( -2.712 0.484 1.959) 3.381 6.207 ( 1.869 1.668 0.049) 2.505 6.284 ( 4.290 -4.792 3.131) 7.154 6.414 ( -4.460 -1.792 -3.946) 6.219 6.495 ( -3.217 2.605 2.095) 4.639 7.147 ( 7.238 0.183 -5.233) 8.934 7.198 ( 3.387 2.714 -3.716) 5.714 7.270 ( 0.737 6.513 0.860) 6.611 7.449 ( 1.172 1.960 1.018) 2.500 7.743 ( 4.109 2.043 -1.736) 4.907 7.794 ( 1.233 5.386 -1.035) 5.622 7.884 ( 1.949 -3.791 -0.978) 4.374 7.961 ( -2.229 -1.240 -0.798) 2.673 8.285 ( -6.015 -4.100 0.020) 7.279 8.446 ( -5.294 -2.939 -4.243) 7.394 8.778 ( 2.901 0.628 1.355) 3.263 8.812 ( -0.338 1.407 2.709) 3.071======================= Grid point 21 (15/59) =======================q-point: (-0.50 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 260Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.449 ( 5.136 -8.711 -4.070) 10.901 1.649 ( 3.214 -6.778 -3.180) 8.148 1.851 ( 7.222 -5.530 1.434) 9.208 2.183 ( 2.699 2.224 4.040) 5.343 2.231 ( -1.031 3.945 0.815) 4.158 2.327 ( -0.869 -0.042 1.419) 1.664 2.454 ( -0.808 -1.237 -3.401) 3.708 2.579 ( -2.008 1.491 -5.069) 5.652 2.753 ( 2.081 0.525 0.587) 2.225 2.834 ( -2.208 0.890 -2.134) 3.197 2.987 ( -0.111 0.135 -6.999) 7.002 3.133 ( 6.256 -1.290 -3.084) 7.093 3.297 ( -3.197 4.998 -3.581) 6.930 3.422 ( 3.176 -19.163 -3.928) 19.818 3.683 ( -7.439 7.520 0.042) 10.577 3.991 ( -3.913 3.862 0.076) 5.498 4.172 ( 3.669 4.109 2.677) 6.124 4.410 ( -4.078 -0.298 -1.284) 4.286 5.039 ( 1.281 1.200 1.924) 2.604 5.157 ( -0.684 0.387 0.668) 1.031 5.250 ( 1.641 -1.606 5.814) 6.251 5.347 ( 1.279 -0.155 5.382) 5.534 5.434 ( -0.770 -0.529 5.721) 5.797 5.547 ( -1.471 -3.074 5.721) 6.659 5.707 ( 3.027 0.370 3.640) 4.749 5.832 ( -1.584 -2.900 1.606) 3.674 6.156 ( 3.823 -5.600 0.264) 6.786 6.247 ( 2.893 -0.180 -1.941) 3.488 6.362 ( -2.486 -0.603 -1.585) 3.009 6.642 ( -3.870 5.833 5.747) 9.057 7.071 ( 6.031 0.533 -4.731) 7.684 7.159 ( 1.244 -1.114 -2.991) 3.426 7.355 ( 3.822 3.001 0.422) 4.878 7.509 ( 1.068 2.517 1.063) 2.934 7.682 ( 2.072 -2.268 -3.955) 5.008 7.757 ( 0.740 -2.922 -4.235) 5.198 7.882 ( 0.379 -1.514 -2.190) 2.689 7.899 ( 0.844 2.710 -3.437) 4.458 8.255 ( -7.000 -0.013 0.254) 7.004 8.366 ( -5.874 1.008 -4.003) 7.179 8.828 ( 3.367 1.173 2.829) 4.551 8.906 ( -0.176 2.420 5.928) 6.405======================= Grid point 22 (16/59) =======================q-point: (-0.38 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.205 ( 9.591 -14.229 -4.302) 17.690 1.438 ( 13.729 -12.861 -4.144) 19.263 1.849 ( 2.906 -0.684 2.614) 3.968 2.131 ( 6.965 -13.235 -1.666) 15.049 2.260 ( 0.253 0.037 -1.086) 1.115 2.357 ( 0.388 -0.692 0.190) 0.816 2.372 ( 0.732 -1.013 -3.195) 3.431 2.583 ( -3.272 5.384 -1.460) 6.468 2.714 ( 4.684 -7.772 -1.528) 9.202 2.826 ( 0.027 2.941 -0.927) 3.083 2.870 ( -2.680 -0.513 -2.696) 3.836 3.092 ( -0.162 4.984 -2.843) 5.741 3.191 ( 1.874 -7.308 -0.994) 7.610 3.397 ( -9.218 9.448 -0.257) 13.202 3.830 ( -4.878 7.792 2.466) 9.518 4.019 ( -3.049 1.661 -0.895) 3.586 4.217 ( 4.072 0.397 -0.572) 4.131 4.389 ( -3.706 -0.277 -0.949) 3.836 5.068 ( 1.801 -0.029 0.410) 1.847 5.152 ( -1.171 -0.807 -0.042) 1.423 5.297 ( 1.735 -1.338 3.474) 4.107 5.415 ( 0.704 -0.053 4.024) 4.085 5.500 ( 0.242 -0.600 2.499) 2.581 5.571 ( -0.658 -2.153 2.366) 3.266 5.729 ( 1.823 -3.964 2.830) 5.201 5.866 ( 3.815 -0.348 6.651) 7.676 6.104 ( 3.590 -7.081 5.221) 9.502 6.228 ( 2.541 2.914 -3.436) 5.173 6.319 ( -4.615 -0.496 -3.152) 5.611 6.784 ( -2.017 4.072 2.914) 5.398 7.024 ( 4.580 -1.305 -1.651) 5.040 7.100 ( 0.798 -1.501 -1.270) 2.122 7.359 ( 6.049 -2.704 -1.893) 6.891 7.469 ( 1.755 -3.398 -1.154) 3.994 7.611 ( 1.802 -6.464 -3.165) 7.420 7.707 ( -3.663 5.751 0.642) 6.849 7.798 ( 1.842 -2.640 -1.880) 3.728 7.899 ( -0.916 5.014 -6.375) 8.162 8.293 ( -7.293 4.642 0.039) 8.646 8.353 ( -4.595 2.310 -1.801) 5.449 8.875 ( 3.017 0.064 1.910) 3.571 9.035 ( -0.881 2.822 5.547) 6.286======================= Grid point 23 (17/59) =======================q-point: (-0.25 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 95Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.951 ( 14.580 -14.580 0.000) 20.619 1.185 ( 17.056 -17.056 0.000) 24.121 1.781 ( 24.266 -24.266 0.000) 34.317 1.872 ( 0.432 -0.432 0.000) 0.611 2.229 ( 1.299 -1.299 0.000) 1.837 2.331 ( 1.079 -1.079 0.000) 1.526 2.351 ( 0.926 -0.926 0.000) 1.310 2.639 ( 0.820 -0.820 0.000) 1.159 2.652 ( -3.747 3.747 -0.000) 5.299 2.848 ( -0.369 0.369 -0.000) 0.522 2.880 ( -3.267 3.267 -0.000) 4.621 3.138 ( -0.546 0.546 -0.000) 0.772 3.166 ( -6.635 6.635 -0.000) 9.383 3.548 ( -10.539 10.539 -0.000) 14.904 3.924 ( -1.830 1.830 -0.000) 2.588 4.016 ( 1.392 -1.392 0.000) 1.968 4.210 ( 0.034 -0.034 0.000) 0.048 4.378 ( -0.329 0.329 -0.000) 0.465 5.057 ( 1.404 -1.404 0.000) 1.985 5.140 ( 0.753 -0.753 0.000) 1.065 5.311 ( 0.881 -0.881 0.000) 1.246 5.445 ( 0.540 -0.540 0.000) 0.763 5.500 ( 0.300 -0.300 0.000) 0.424 5.551 ( 1.702 -1.702 0.000) 2.407 5.709 ( 2.939 -2.939 0.000) 4.157 5.919 ( 2.052 -2.052 0.000) 2.902 6.063 ( 5.118 -5.118 0.000) 7.238 6.226 ( -0.466 0.466 -0.000) 0.659 6.307 ( -4.077 4.077 -0.000) 5.766 6.846 ( -1.929 1.929 -0.000) 2.728 6.967 ( 4.354 -4.354 0.000) 6.158 7.085 ( 0.639 -0.639 0.000) 0.904 7.252 ( 6.250 -6.250 0.000) 8.839 7.441 ( 2.306 -2.306 0.000) 3.261 7.500 ( 3.515 -3.515 0.000) 4.971 7.756 ( 0.446 -0.446 0.000) 0.631 7.816 ( -6.440 6.440 -0.000) 9.108 7.895 ( -2.389 2.389 -0.000) 3.378 8.356 ( -0.832 0.832 -0.000) 1.177 8.390 ( -7.243 7.243 -0.000) 10.243 8.878 ( 1.699 -1.699 0.000) 2.403 9.122 ( -2.162 2.162 -0.000) 3.057======================= Grid point 28 (18/59) =======================q-point: (-0.62 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.567 ( 0.561 0.561 0.506) 0.942 1.687 ( -3.326 -3.326 -1.732) 5.013 2.056 ( 2.703 2.703 1.703) 4.185 2.103 ( 1.108 1.108 -1.362) 2.076 2.201 ( 2.667 2.667 6.045) 7.125 2.304 ( 0.811 0.811 0.516) 1.257 2.483 ( -1.785 -1.785 -2.835) 3.796 2.527 ( -1.436 -1.436 -6.584) 6.890 2.779 ( 0.518 0.518 -0.621) 0.960 2.785 ( -1.207 -1.207 -1.629) 2.359 3.027 ( 3.541 3.541 -4.815) 6.948 3.081 ( 1.076 1.076 -2.953) 3.322 3.434 ( -2.334 -2.334 -2.510) 4.147 3.441 ( 2.652 2.652 -2.731) 4.640 3.751 ( -6.599 -6.599 -4.080) 10.185 3.795 ( -4.297 -4.297 -3.277) 6.904 4.161 ( 5.251 5.251 5.841) 9.448 4.381 ( -1.332 -1.332 -1.994) 2.744 5.038 ( 1.316 1.316 2.399) 3.036 5.144 ( -0.281 -0.281 0.837) 0.927 5.291 ( 0.456 0.456 5.351) 5.390 5.350 ( 0.582 0.582 4.763) 4.833 5.430 ( -0.424 -0.424 6.010) 6.040 5.560 ( -2.584 -2.584 6.065) 7.081 5.730 ( 1.382 1.382 3.119) 3.681 5.841 ( -1.894 -1.894 3.892) 4.724 6.200 ( 1.415 1.415 -2.889) 3.514 6.283 ( -2.138 -2.138 -4.625) 5.526 6.442 ( 0.756 0.756 6.642) 6.727 6.490 ( -0.214 -0.214 3.350) 3.364 7.132 ( 2.930 2.930 -4.985) 6.483 7.167 ( 1.006 1.006 -4.357) 4.584 7.365 ( 5.068 5.068 2.815) 7.700 7.469 ( 1.413 1.413 -0.071) 2.000 7.750 ( 1.366 1.366 -4.316) 4.729 7.774 ( 3.687 3.687 -5.320) 7.449 7.876 ( -1.032 -1.032 -2.924) 3.268 7.904 ( -1.154 -1.154 -2.330) 2.845 8.209 ( -4.192 -4.192 0.563) 5.955 8.302 ( -4.891 -4.891 -3.910) 7.946 8.863 ( 1.631 1.631 4.082) 4.688 8.866 ( 1.680 1.680 4.195) 4.821======================= Grid point 30 (19/59) =======================q-point: (-0.50 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.502 ( 6.930 -8.711 -1.373) 11.215 1.641 ( -0.949 -0.643 -0.806) 1.402 1.988 ( 9.015 -6.768 0.500) 11.284 2.200 ( -4.047 6.240 0.776) 7.478 2.281 ( 2.674 -2.148 2.585) 4.295 2.343 ( -0.523 1.978 2.083) 2.920 2.391 ( 0.415 -2.506 -3.932) 4.682 2.458 ( -3.978 2.722 -4.047) 6.294 2.765 ( -0.341 1.464 -0.993) 1.802 2.780 ( -1.328 1.439 -1.293) 2.347 2.944 ( 4.383 -3.251 -3.627) 6.552 3.119 ( -6.525 8.222 -3.100) 10.945 3.282 ( 14.418 -8.512 -2.500) 16.929 3.448 ( 4.422 -19.030 -0.873) 19.557 3.593 ( -6.310 12.071 0.998) 13.657 3.823 ( -15.207 6.488 -1.741) 16.625 4.268 ( 3.746 1.270 1.261) 4.152 4.341 ( -1.907 0.226 -1.422) 2.389 5.087 ( 1.532 0.750 1.247) 2.113 5.134 ( -1.428 -0.113 -0.753) 1.619 5.352 ( 1.950 -1.772 3.843) 4.660 5.407 ( -1.346 0.569 2.814) 3.171 5.521 ( 1.649 0.269 3.991) 4.327 5.579 ( -1.738 -1.638 1.542) 2.843 5.813 ( 2.831 -2.240 5.947) 6.957 5.891 ( -0.893 0.031 6.474) 6.536 6.174 ( 1.117 0.743 -2.330) 2.688 6.208 ( -1.380 0.381 -3.936) 4.188 6.421 ( 7.021 -8.154 2.997) 11.169 6.642 ( -6.343 6.884 4.101) 10.220 7.096 ( 4.241 0.402 -2.603) 4.992 7.126 ( 0.124 -0.287 -2.220) 2.242 7.440 ( 5.489 1.775 0.596) 5.799 7.512 ( -1.358 2.688 0.462) 3.047 7.669 ( 3.400 -3.025 -3.338) 5.644 7.700 ( 1.681 -3.117 -5.353) 6.419 7.816 ( -0.090 3.143 -4.959) 5.871 7.872 ( -1.790 -0.438 -1.302) 2.256 8.156 ( -3.752 -2.626 -0.472) 4.604 8.248 ( -5.669 2.392 -0.827) 6.209 8.920 ( 2.998 -0.284 2.758) 4.084 8.975 ( -0.967 3.206 3.908) 5.146======================= Grid point 31 (20/59) =======================q-point: (-0.38 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 90Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.335 ( 11.286 -11.286 0.000) 15.961 1.576 ( 7.737 -7.737 0.000) 10.942 1.917 ( 3.866 -3.866 0.000) 5.467 2.244 ( 7.007 -7.007 0.000) 9.910 2.256 ( 0.500 -0.500 0.000) 0.707 2.323 ( -2.003 2.003 -0.000) 2.833 2.375 ( 0.522 -0.522 0.000) 0.739 2.496 ( -5.750 5.750 -0.000) 8.132 2.776 ( 2.546 -2.546 0.000) 3.601 2.786 ( -2.532 2.532 -0.000) 3.581 2.862 ( 3.455 -3.455 0.000) 4.885 3.112 ( 7.689 -7.689 0.000) 10.874 3.205 ( -3.386 3.386 -0.000) 4.789 3.287 ( 0.494 -0.494 0.000) 0.698 3.761 ( -8.008 8.008 -0.000) 11.325 3.922 ( -8.281 8.281 -0.000) 11.712 4.257 ( 2.181 -2.181 0.000) 3.084 4.347 ( -1.201 1.201 -0.000) 1.699 5.088 ( 0.815 -0.815 0.000) 1.152 5.138 ( -0.743 0.743 -0.000) 1.051 5.353 ( 1.864 -1.864 0.000) 2.636 5.442 ( -0.785 0.785 -0.000) 1.110 5.529 ( 1.500 -1.500 0.000) 2.121 5.579 ( 0.256 -0.256 0.000) 0.362 5.809 ( 3.787 -3.787 0.000) 5.356 5.967 ( 0.621 -0.621 0.000) 0.878 6.167 ( 0.274 -0.274 0.000) 0.388 6.191 ( -3.137 3.137 -0.000) 4.436 6.318 ( 7.700 -7.700 0.000) 10.889 6.762 ( -4.683 4.683 -0.000) 6.623 7.073 ( 2.603 -2.603 0.000) 3.681 7.092 ( 0.493 -0.493 0.000) 0.697 7.454 ( 6.404 -6.404 0.000) 9.057 7.468 ( 0.833 -0.833 0.000) 1.178 7.614 ( 2.512 -2.512 0.000) 3.553 7.655 ( -3.453 3.453 -0.000) 4.884 7.817 ( -2.741 2.741 -0.000) 3.877 7.831 ( 3.675 -3.675 0.000) 5.197 8.178 ( -6.041 6.041 -0.000) 8.543 8.292 ( -3.470 3.470 -0.000) 4.907 8.926 ( 1.666 -1.666 0.000) 2.357 9.051 ( -2.530 2.530 -0.000) 3.578======================= Grid point 39 (21/59) =======================q-point: ( 0.50 -0.50 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 55Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.588 ( 5.299 -5.299 0.000) 7.494 1.588 ( -5.299 5.299 -0.000) 7.494 2.116 ( 7.621 -7.621 0.000) 10.778 2.116 ( -7.621 7.621 -0.000) 10.778 2.348 ( 2.873 -2.873 0.000) 4.063 2.348 ( -2.873 2.873 -0.000) 4.063 2.373 ( 2.234 -2.234 0.000) 3.160 2.373 ( -2.234 2.234 -0.000) 3.160 2.755 ( 0.570 -0.570 0.000) 0.806 2.755 ( -0.570 0.570 -0.000) 0.806 2.992 ( 6.046 -6.046 0.000) 8.550 2.992 ( -6.046 6.046 -0.000) 8.550 3.495 ( 5.723 -5.723 0.000) 8.094 3.495 ( -5.723 5.723 -0.000) 8.094 3.557 ( 12.872 -12.872 0.000) 18.204 3.557 ( -12.872 12.872 -0.000) 18.204 4.311 ( 1.436 -1.436 0.000) 2.031 4.311 ( -1.436 1.436 -0.000) 2.031 5.112 ( 0.872 -0.872 0.000) 1.234 5.112 ( -0.872 0.872 -0.000) 1.234 5.406 ( 1.582 -1.582 0.000) 2.237 5.406 ( -1.582 1.582 -0.000) 2.237 5.568 ( 0.957 -0.957 0.000) 1.354 5.568 ( -0.957 0.957 -0.000) 1.354 5.921 ( 3.429 -3.429 0.000) 4.850 5.921 ( -3.429 3.429 -0.000) 4.850 6.156 ( 0.360 -0.360 0.000) 0.509 6.156 ( -0.360 0.360 -0.000) 0.509 6.565 ( 8.180 -8.180 0.000) 11.568 6.565 ( -8.180 8.180 -0.000) 11.568 7.110 ( 0.072 -0.072 0.000) 0.101 7.110 ( -0.072 0.072 -0.000) 0.101 7.498 ( 1.354 -1.354 0.000) 1.915 7.498 ( -1.354 1.354 -0.000) 1.915 7.670 ( 0.460 -0.460 0.000) 0.651 7.670 ( -0.460 0.460 -0.000) 0.651 7.803 ( 3.997 -3.997 0.000) 5.653 7.803 ( -3.997 3.997 -0.000) 5.653 8.165 ( 4.334 -4.334 0.000) 6.129 8.165 ( -4.334 4.334 -0.000) 6.129 8.981 ( 2.140 -2.140 0.000) 3.027 8.981 ( -2.140 2.140 -0.000) 3.027======================= Grid point 78 (22/59) =======================q-point: ( 0.12 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.128 ( 10.658 10.658 11.178) 18.765 1.342 ( 13.599 13.599 9.755) 21.564 1.771 ( 1.065 1.065 -5.846) 6.037 1.999 ( 12.286 12.286 8.299) 19.255 2.289 ( -0.243 -0.243 1.406) 1.447 2.335 ( 0.018 0.018 -1.379) 1.379 2.398 ( 4.412 4.412 5.763) 8.494 2.665 ( 1.394 1.394 0.910) 2.171 2.677 ( -3.386 -3.386 1.549) 5.033 2.881 ( 2.532 2.532 6.824) 7.706 2.915 ( -2.275 -2.275 0.953) 3.356 3.165 ( -1.670 -1.670 1.231) 2.663 3.220 ( -5.592 -5.592 2.000) 8.157 3.521 ( -6.444 -6.444 -1.249) 9.198 3.855 ( -3.555 -3.555 -3.796) 6.300 4.054 ( -0.229 -0.229 2.064) 2.089 4.228 ( 0.481 0.481 -0.446) 0.814 4.403 ( -0.478 -0.478 1.091) 1.284 5.066 ( 0.829 0.829 0.413) 1.243 5.097 ( 1.574 1.574 -3.453) 4.109 5.263 ( -0.849 -0.849 -1.023) 1.577 5.315 ( 0.741 0.741 -7.989) 8.057 5.429 ( 1.623 1.623 -9.648) 9.917 5.473 ( 0.181 0.181 -1.636) 1.656 5.700 ( 1.736 1.736 3.724) 4.460 5.758 ( 1.635 1.635 -5.474) 5.943 5.926 ( 6.992 6.992 -1.927) 10.075 6.302 ( -1.503 -1.503 2.172) 3.039 6.397 ( -3.573 -3.573 2.971) 5.862 6.779 ( -2.795 -2.795 -4.854) 6.260 6.997 ( 5.108 5.108 2.395) 7.610 7.121 ( 1.211 1.211 3.096) 3.538 7.347 ( 4.798 4.798 4.472) 8.127 7.444 ( 0.527 0.527 -1.172) 1.389 7.564 ( 6.410 6.410 4.608) 10.170 7.746 ( -3.457 -3.457 -4.706) 6.786 7.835 ( -0.313 -0.313 4.214) 4.237 8.012 ( -1.510 -1.510 1.184) 2.442 8.384 ( -6.641 -6.641 -0.465) 9.403 8.451 ( -3.713 -3.713 6.400) 8.278 8.832 ( 1.175 1.175 -2.648) 3.126 8.947 ( -0.089 -0.089 -8.192) 8.193======================= Grid point 79 (23/59) =======================q-point: ( 0.25 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.428 ( 5.303 7.639 9.844) 13.542 1.610 ( 3.568 4.771 3.184) 6.755 1.751 ( 7.877 6.686 0.746) 10.359 2.130 ( 1.568 1.531 -3.069) 3.772 2.264 ( 1.040 -1.068 -1.704) 2.264 2.305 ( -1.664 -0.705 -0.925) 2.030 2.504 ( -0.061 -1.362 2.917) 3.220 2.646 ( 1.284 -1.281 1.345) 2.259 2.728 ( 0.142 3.612 0.710) 3.684 2.893 ( -3.138 -3.095 1.502) 4.656 3.093 ( -0.750 -0.773 5.586) 5.689 3.144 ( 0.676 0.125 -1.452) 1.606 3.304 ( 5.690 11.908 13.075) 18.578 3.435 ( -1.501 -6.437 1.870) 6.869 3.736 ( -7.285 -3.529 -3.283) 8.735 4.037 ( 1.733 -4.419 -2.651) 5.437 4.193 ( 0.882 -1.177 -2.101) 2.565 4.405 ( -4.140 -0.218 -0.168) 4.150 5.036 ( 1.187 -1.479 -1.584) 2.471 5.080 ( -1.670 1.476 -4.189) 4.745 5.200 ( 3.396 -0.864 -3.475) 4.935 5.267 ( -1.011 2.744 -2.919) 4.132 5.341 ( 1.179 0.494 -3.282) 3.522 5.457 ( -1.494 0.538 -1.747) 2.360 5.686 ( 4.595 -1.566 -1.694) 5.142 5.790 ( -3.174 3.022 1.061) 4.509 6.062 ( 5.824 7.583 4.094) 10.401 6.287 ( 1.059 -2.265 0.032) 2.501 6.398 ( -4.307 -1.040 2.078) 4.894 6.631 ( -3.142 -5.006 -6.690) 8.927 7.110 ( 5.671 3.409 3.549) 7.509 7.196 ( 1.623 1.743 4.101) 4.742 7.383 ( 3.953 -1.748 -1.558) 4.594 7.464 ( 0.158 3.007 -3.309) 4.474 7.694 ( 1.292 1.964 2.672) 3.559 7.743 ( 3.051 7.218 3.424) 8.551 7.881 ( 1.393 -0.668 2.494) 2.933 7.984 ( -0.155 -2.068 -1.059) 2.328 8.291 ( -6.741 -4.860 -0.202) 8.312 8.468 ( -5.468 -4.053 3.646) 7.721 8.800 ( 1.189 -0.066 -2.216) 2.516 8.838 ( 0.304 -0.733 -5.353) 5.411======================= Grid point 80 (24/59) =======================q-point: ( 0.38 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 132Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.577 ( 1.953 -0.000 -0.000) 1.953 1.622 ( 0.767 -0.000 0.000) 0.767 1.912 ( 8.730 -0.000 -0.000) 8.730 2.027 ( 4.298 0.000 0.000) 4.298 2.256 ( -1.630 0.000 -0.000) 1.630 2.294 ( -1.493 -0.000 -0.000) 1.493 2.500 ( 0.020 0.000 -0.000) 0.020 2.657 ( 3.534 -0.000 -0.000) 3.534 2.764 ( -2.075 -0.000 -0.000) 2.075 2.875 ( -6.521 -0.000 -0.000) 6.521 3.105 ( -2.613 -0.000 -0.000) 2.613 3.141 ( 4.821 -0.000 -0.000) 4.821 3.372 ( 0.817 -0.000 -0.000) 0.817 3.667 ( -5.071 -0.000 -0.000) 5.071 3.713 ( 2.615 0.000 0.000) 2.615 3.831 ( 7.339 -0.000 -0.000) 7.339 4.177 ( -2.245 -0.000 -0.000) 2.245 4.400 ( -5.269 -0.000 -0.000) 5.269 5.013 ( -0.042 -0.000 0.000) 0.042 5.045 ( -1.215 -0.000 -0.000) 1.215 5.172 ( 4.062 -0.000 -0.000) 4.062 5.266 ( -0.483 -0.000 -0.000) 0.483 5.333 ( 0.564 -0.000 -0.000) 0.564 5.443 ( -2.314 -0.000 -0.000) 2.314 5.661 ( 4.664 -0.000 -0.000) 4.664 5.821 ( -3.733 -0.000 -0.000) 3.733 6.202 ( 4.534 0.000 0.000) 4.534 6.238 ( 2.137 -0.000 -0.000) 2.137 6.430 ( -5.161 -0.000 -0.000) 5.161 6.499 ( -2.410 -0.000 -0.000) 2.410 7.171 ( 7.453 -0.000 -0.000) 7.453 7.259 ( 1.027 -0.000 0.000) 1.027 7.337 ( 1.426 -0.000 -0.000) 1.426 7.440 ( 0.621 -0.000 -0.000) 0.621 7.780 ( -0.219 0.000 -0.000) 0.219 7.808 ( 7.587 -0.000 -0.000) 7.587 7.918 ( 0.649 -0.000 -0.000) 0.649 7.932 ( 0.052 0.000 -0.000) 0.052 8.251 ( -6.513 -0.000 -0.000) 6.513 8.458 ( -6.463 -0.000 -0.000) 6.463 8.782 ( 0.919 -0.000 -0.000) 0.919 8.788 ( 0.763 0.000 -0.000) 0.763======================= Grid point 85 (25/59) =======================q-point: (-0.12 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 94Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.686 ( 22.275 -0.000 0.000) 22.275 0.709 ( 23.283 -0.000 0.000) 23.283 1.386 ( 40.937 -0.000 0.000) 40.937 1.875 ( 1.483 -0.000 0.000) 1.483 2.208 ( 2.141 -0.000 0.000) 2.141 2.314 ( -0.063 0.000 -0.000) 0.063 2.337 ( 1.495 -0.000 0.000) 1.495 2.642 ( -2.387 0.000 -0.000) 2.387 2.676 ( -1.721 0.000 -0.000) 1.721 2.888 ( 3.515 -0.000 0.000) 3.515 2.927 ( -4.365 0.000 -0.000) 4.365 3.210 ( -8.947 0.000 -0.000) 8.947 3.269 ( -13.003 0.000 -0.000) 13.003 3.768 ( -11.481 0.000 -0.000) 11.481 3.915 ( 5.390 -0.000 0.000) 5.390 3.944 ( 7.642 -0.000 0.000) 7.642 4.172 ( -7.246 0.000 -0.000) 7.246 4.408 ( 5.222 -0.000 0.000) 5.222 5.018 ( 1.438 -0.000 0.000) 1.438 5.175 ( 5.406 -0.000 0.000) 5.406 5.230 ( -2.741 0.000 -0.000) 2.741 5.440 ( -1.034 0.000 -0.000) 1.034 5.520 ( 3.943 -0.000 0.000) 3.943 5.529 ( 2.667 -0.000 0.000) 2.667 5.666 ( 3.509 -0.000 0.000) 3.509 5.802 ( -0.780 0.000 -0.000) 0.780 6.056 ( 4.846 -0.000 0.000) 4.846 6.219 ( -3.939 0.000 -0.000) 3.939 6.414 ( -1.523 0.000 -0.000) 1.523 6.849 ( -1.107 0.000 -0.000) 1.107 6.960 ( 3.913 -0.000 0.000) 3.913 6.987 ( -0.696 0.000 -0.000) 0.696 7.165 ( 6.126 -0.000 0.000) 6.126 7.362 ( 8.012 -0.000 0.000) 8.012 7.494 ( 0.904 -0.000 0.000) 0.904 7.749 ( -1.994 0.000 -0.000) 1.994 7.917 ( -2.803 0.000 -0.000) 2.803 7.929 ( -9.943 0.000 -0.000) 9.943 8.337 ( 0.674 -0.000 0.000) 0.674 8.617 ( -4.330 0.000 -0.000) 4.330 8.781 ( 0.482 -0.000 0.000) 0.482 9.145 ( -3.042 0.000 -0.000) 3.042======================= Grid point 88 (26/59) =======================q-point: ( 0.25 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.601 ( 0.768 0.768 -2.517) 2.741 1.613 ( 1.858 1.858 6.313) 6.837 1.970 ( 8.082 8.082 6.907) 13.354 2.099 ( 1.914 1.914 -4.187) 4.985 2.213 ( -1.449 -1.449 -3.803) 4.320 2.281 ( -1.106 -1.106 1.007) 1.860 2.524 ( -1.030 -1.030 0.705) 1.619 2.656 ( -0.683 -0.683 -0.305) 1.012 2.767 ( 2.408 2.408 0.238) 3.413 2.812 ( -5.408 -5.408 -0.926) 7.704 3.106 ( 0.293 0.293 0.627) 0.751 3.147 ( 3.788 3.788 -2.475) 5.901 3.441 ( -3.434 -3.434 2.764) 5.589 3.543 ( -4.713 -4.713 -2.813) 7.235 3.718 ( 9.572 9.572 13.402) 19.048 3.997 ( -1.156 -1.156 -7.186) 7.369 4.112 ( 0.332 0.332 -7.170) 7.185 4.349 ( -4.672 -4.672 2.718) 7.144 5.008 ( 0.271 0.271 -1.868) 1.907 5.039 ( -1.243 -1.243 1.601) 2.377 5.234 ( 1.835 1.835 0.840) 2.728 5.241 ( 2.418 2.418 -0.730) 3.497 5.329 ( -0.569 -0.569 0.724) 1.082 5.424 ( -2.305 -2.305 0.966) 3.399 5.713 ( 1.175 1.175 -0.750) 1.823 5.777 ( -0.671 -0.671 1.230) 1.554 6.216 ( 4.753 4.753 4.480) 8.078 6.294 ( 0.638 0.638 -0.188) 0.922 6.373 ( -2.326 -2.326 0.975) 3.431 6.482 ( -3.896 -3.896 -4.923) 7.389 7.242 ( 3.502 3.502 3.690) 6.176 7.255 ( 1.719 1.719 0.084) 2.432 7.355 ( 2.091 2.091 -6.987) 7.587 7.433 ( -0.470 -0.470 0.962) 1.169 7.778 ( 2.886 2.886 3.392) 5.307 7.849 ( 5.274 5.274 0.093) 7.460 7.932 ( 1.102 1.102 0.957) 1.828 7.950 ( -0.365 -0.365 -2.235) 2.294 8.199 ( -4.822 -4.822 0.109) 6.820 8.401 ( -6.050 -6.050 -0.700) 8.585 8.789 ( 0.447 0.447 -0.103) 0.640 8.794 ( 0.089 0.089 -0.806) 0.816======================= Grid point 89 (27/59) =======================q-point: (-0.62 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.571 ( 3.664 -1.808 -2.947) 5.037 1.650 ( -1.513 -1.989 1.135) 2.744 2.007 ( 9.727 -6.443 -2.787) 11.996 2.156 ( 4.213 3.018 5.432) 7.508 2.207 ( -3.335 5.366 -1.236) 6.438 2.279 ( -2.665 -1.892 2.025) 3.845 2.494 ( 1.386 -0.790 -2.358) 2.847 2.611 ( -4.539 0.489 -4.951) 6.735 2.764 ( 0.664 0.817 1.118) 1.536 2.803 ( -2.843 0.264 0.211) 2.863 3.084 ( 3.813 -1.331 -3.410) 5.286 3.198 ( 0.673 4.719 -0.314) 4.777 3.360 ( 1.873 -4.240 -2.235) 5.146 3.529 ( -8.090 2.239 0.735) 8.427 3.676 ( 8.693 -12.124 -12.643) 19.555 3.949 ( -5.079 6.797 -4.427) 9.570 4.167 ( 4.048 6.508 5.081) 9.195 4.340 ( -5.521 -2.961 2.823) 6.871 5.026 ( 1.110 1.577 2.196) 2.922 5.074 ( -1.961 -1.276 4.919) 5.447 5.252 ( 3.846 -0.328 1.319) 4.079 5.292 ( 0.747 -0.175 3.234) 3.324 5.358 ( 0.158 0.421 3.945) 3.970 5.431 ( -3.321 -1.659 4.333) 5.706 5.724 ( 2.665 0.956 0.892) 2.969 5.780 ( -2.208 -1.473 0.800) 2.772 6.234 ( 3.733 -3.296 -2.527) 5.585 6.304 ( 2.227 -0.411 -0.562) 2.333 6.346 ( -0.752 -1.581 0.200) 1.762 6.490 ( -5.302 5.040 4.906) 8.808 7.218 ( 3.467 -1.420 -4.549) 5.893 7.238 ( 1.251 -0.404 -4.425) 4.616 7.391 ( 3.526 3.991 2.415) 5.848 7.461 ( -1.804 0.164 3.039) 3.538 7.775 ( 4.149 -4.045 -3.730) 6.891 7.882 ( 2.865 -0.685 -4.210) 5.139 7.912 ( 0.837 0.823 -1.426) 1.847 7.945 ( 1.589 1.930 -0.430) 2.537 8.165 ( -3.576 -0.672 -0.121) 3.641 8.319 ( -8.271 0.843 -3.119) 8.880 8.814 ( 1.031 0.172 2.892) 3.075 8.827 ( -0.094 0.828 4.064) 4.149======================= Grid point 90 (28/59) =======================q-point: (-0.50 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.419 ( 8.596 -8.596 -5.500) 13.343 1.626 ( 3.671 -3.671 -2.058) 5.585 1.873 ( 7.276 -7.276 1.237) 10.364 2.202 ( 3.401 -3.401 1.974) 5.199 2.260 ( -2.291 2.291 -0.243) 3.250 2.320 ( -1.037 1.037 3.163) 3.486 2.445 ( -0.450 0.450 -4.316) 4.363 2.569 ( -3.443 3.443 -4.192) 6.425 2.777 ( 2.509 -2.509 0.554) 3.591 2.821 ( -3.429 3.429 -1.011) 4.953 2.989 ( 1.891 -1.891 -7.551) 8.011 3.232 ( 4.601 -4.601 2.465) 6.958 3.236 ( 11.058 -11.058 -10.066) 18.599 3.309 ( -6.380 6.380 -5.091) 10.360 3.693 ( -7.017 7.017 3.776) 10.618 3.974 ( -6.343 6.343 -3.681) 9.696 4.261 ( 1.447 -1.447 1.265) 2.406 4.354 ( -2.093 2.093 0.350) 2.980 5.079 ( 0.277 -0.277 1.360) 1.415 5.119 ( -0.398 0.398 2.728) 2.785 5.270 ( 1.604 -1.604 2.957) 3.727 5.343 ( 0.638 -0.638 5.739) 5.809 5.467 ( 0.805 -0.805 9.094) 9.165 5.474 ( -0.053 0.053 3.206) 3.207 5.742 ( 1.360 -1.360 -0.426) 1.969 5.792 ( 0.482 -0.482 5.591) 5.632 6.137 ( 6.142 -6.142 0.590) 8.706 6.299 ( -2.745 2.745 -3.640) 5.321 6.311 ( 2.594 -2.594 -0.024) 3.669 6.659 ( -5.427 5.427 5.776) 9.606 7.122 ( 3.256 -3.256 -3.389) 5.718 7.158 ( 1.267 -1.267 -4.109) 4.483 7.454 ( 0.231 -0.231 1.060) 1.109 7.489 ( 2.519 -2.519 0.253) 3.572 7.660 ( 0.448 -0.448 -1.900) 2.003 7.750 ( 4.924 -4.924 -6.512) 9.534 7.862 ( 2.264 -2.264 -2.046) 3.800 7.962 ( -2.233 2.233 -4.128) 5.198 8.190 ( -5.591 5.591 -0.567) 7.928 8.327 ( -4.838 4.838 -3.154) 7.533 8.861 ( 0.911 -0.911 3.592) 3.816 8.925 ( -1.161 1.161 6.668) 6.867======================= Grid point 92 (29/59) =======================q-point: (-0.25 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.047 ( 18.445 -6.414 0.000) 19.529 1.169 ( 18.468 -15.188 0.000) 23.911 1.812 ( 4.284 -3.406 0.000) 5.473 2.029 ( 20.650 -3.235 0.000) 20.901 2.246 ( 2.276 -0.094 0.000) 2.278 2.321 ( 0.192 -0.876 0.000) 0.897 2.370 ( 2.254 -0.274 0.000) 2.271 2.600 ( -3.932 0.396 -0.000) 3.952 2.664 ( 3.546 -0.745 0.000) 3.623 2.847 ( -4.435 1.184 -0.000) 4.590 2.898 ( -0.945 3.457 -0.000) 3.584 3.078 ( -10.720 0.460 -0.000) 10.730 3.164 ( 5.815 -0.569 0.000) 5.843 3.532 ( -10.874 7.766 -0.000) 13.363 3.912 ( -6.320 3.829 -0.000) 7.390 4.014 ( 0.815 -2.066 0.000) 2.221 4.145 ( -0.331 -4.362 -0.000) 4.375 4.441 ( 2.021 3.551 0.000) 4.086 5.047 ( 0.723 -1.450 0.000) 1.620 5.170 ( -0.587 1.623 -0.000) 1.726 5.292 ( 3.706 -2.414 0.000) 4.422 5.429 ( -0.967 -1.164 -0.000) 1.513 5.544 ( 1.917 1.944 0.000) 2.730 5.577 ( 2.980 0.298 0.000) 2.995 5.739 ( 4.982 -0.997 0.000) 5.081 5.848 ( 0.723 -5.193 0.000) 5.243 6.133 ( 5.919 -0.760 0.000) 5.967 6.167 ( -3.599 -1.043 -0.000) 3.747 6.357 ( -1.206 3.898 -0.000) 4.080 6.805 ( -3.912 -0.672 -0.000) 3.969 6.971 ( 0.363 -0.790 0.000) 0.870 7.076 ( 3.423 -2.415 0.000) 4.189 7.279 ( 5.195 -2.675 0.000) 5.843 7.413 ( -0.576 -2.718 -0.000) 2.778 7.601 ( 10.702 1.342 0.000) 10.786 7.717 ( -4.309 -1.150 -0.000) 4.460 7.786 ( -4.701 1.063 -0.000) 4.820 7.856 ( -4.474 0.880 -0.000) 4.559 8.337 ( -0.710 0.661 -0.000) 0.970 8.460 ( -4.236 9.139 -0.000) 10.073 8.829 ( -1.083 -4.784 -0.000) 4.905 9.090 ( -4.094 0.315 -0.000) 4.106======================= Grid point 93 (30/59) =======================q-point: (-0.12 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.054 ( 17.827 -0.000 7.257) 19.248 1.101 ( 20.566 -0.000 7.746) 21.977 1.794 ( 3.528 -0.000 0.116) 3.530 2.021 ( 20.243 -0.000 2.543) 20.402 2.261 ( 1.089 -0.000 1.576) 1.916 2.337 ( 3.082 -0.000 2.572) 4.014 2.354 ( 1.231 -0.000 -1.037) 1.609 2.601 ( -3.331 0.000 0.008) 3.331 2.682 ( 3.024 -0.000 2.994) 4.256 2.833 ( -5.722 0.000 -2.272) 6.157 2.944 ( 0.491 -0.000 1.851) 1.915 3.107 ( -10.621 0.000 3.219) 11.098 3.179 ( 3.566 -0.000 2.430) 4.315 3.572 ( -10.786 0.000 -3.099) 11.222 3.921 ( -3.717 0.000 -2.732) 4.613 4.027 ( -0.055 -0.000 4.400) 4.401 4.106 ( -1.385 0.000 -0.469) 1.462 4.471 ( 2.875 -0.000 0.296) 2.890 5.029 ( 0.644 -0.000 -0.736) 0.978 5.188 ( -2.896 0.000 -0.022) 2.896 5.254 ( 6.610 -0.000 -1.946) 6.891 5.384 ( -1.515 0.000 -4.453) 4.704 5.517 ( 1.482 -0.000 -3.987) 4.254 5.593 ( 2.451 -0.000 -2.986) 3.863 5.711 ( 5.714 -0.000 -0.039) 5.714 5.752 ( 2.461 -0.000 -5.506) 6.031 6.061 ( 5.971 -0.000 -7.521) 9.603 6.197 ( -3.969 0.000 4.068) 5.684 6.411 ( -2.199 0.000 2.757) 3.527 6.794 ( -4.049 0.000 -1.166) 4.214 6.972 ( 0.171 -0.000 -0.200) 0.263 7.049 ( 3.971 -0.000 0.925) 4.077 7.289 ( 5.717 -0.000 3.372) 6.638 7.397 ( -2.072 0.000 0.650) 2.172 7.614 ( 12.421 -0.000 0.430) 12.429 7.735 ( -3.958 0.000 3.006) 4.970 7.807 ( -5.497 0.000 0.527) 5.522 7.910 ( -5.305 0.000 5.833) 7.885 8.352 ( -0.924 0.000 1.778) 2.004 8.540 ( -4.565 0.000 -0.580) 4.601 8.774 ( -1.128 0.000 -0.602) 1.279 9.041 ( -2.836 0.000 -6.306) 6.915======================= Grid point 98 (31/59) =======================q-point: ( 0.38 -0.62 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 82Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.606 ( -1.776 -1.776 -0.968) 2.691 1.606 ( 1.776 1.776 -0.968) 2.691 2.114 ( -0.214 -0.214 -0.496) 0.581 2.114 ( 0.214 0.214 -0.496) 0.581 2.278 ( -2.169 -2.169 3.328) 4.526 2.278 ( 2.169 2.169 3.328) 4.526 2.473 ( -1.162 -1.162 -4.607) 4.891 2.473 ( 1.162 1.162 -4.607) 4.891 2.779 ( -0.336 -0.336 -0.378) 0.606 2.779 ( 0.336 0.336 -0.378) 0.606 3.094 ( -0.164 -0.164 -5.352) 5.357 3.094 ( 0.164 0.164 -5.352) 5.357 3.451 ( -1.968 -1.968 2.396) 3.672 3.451 ( 1.968 1.968 2.396) 3.672 3.671 ( -1.368 -1.368 -8.532) 8.749 3.671 ( 1.368 1.368 -8.532) 8.749 4.304 ( -3.895 -3.895 1.717) 5.770 4.304 ( 3.895 3.895 1.717) 5.770 5.094 ( -2.295 -2.295 2.187) 3.914 5.094 ( 2.295 2.295 2.187) 3.914 5.328 ( -1.431 -1.431 3.562) 4.097 5.328 ( 1.431 1.431 3.562) 4.097 5.476 ( -2.771 -2.771 6.835) 7.879 5.476 ( 2.771 2.771 6.835) 7.879 5.781 ( -1.953 -1.953 3.418) 4.395 5.781 ( 1.953 1.953 3.418) 4.395 6.238 ( -1.045 -1.045 -3.037) 3.378 6.238 ( 1.045 1.045 -3.037) 3.378 6.471 ( -0.404 -0.404 4.608) 4.643 6.471 ( 0.404 0.404 4.608) 4.643 7.178 ( -0.352 -0.352 -4.243) 4.272 7.178 ( 0.352 0.352 -4.243) 4.272 7.470 ( -1.629 -1.629 2.032) 3.072 7.470 ( 1.629 1.629 2.032) 3.072 7.790 ( -1.216 -1.216 -4.625) 4.935 7.790 ( 1.216 1.216 -4.625) 4.935 7.890 ( -0.517 -0.517 -5.062) 5.114 7.890 ( 0.517 0.517 -5.062) 5.114 8.177 ( -2.200 -2.200 -0.986) 3.264 8.177 ( 2.200 2.200 -0.986) 3.264 8.890 ( -0.032 -0.032 4.955) 4.955 8.890 ( 0.032 0.032 4.955) 4.955======================= Grid point 101 (32/59) =======================q-point: (-0.38 0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.383 ( 13.180 -6.959 0.000) 14.904 1.582 ( 9.756 -7.998 0.000) 12.615 1.881 ( 2.221 -5.599 0.000) 6.023 2.247 ( -0.813 0.118 -0.000) 0.822 2.267 ( 1.846 -2.114 0.000) 2.806 2.327 ( 1.942 0.389 0.000) 1.981 2.375 ( -0.693 -0.116 -0.000) 0.703 2.492 ( -4.816 4.327 -0.000) 6.474 2.770 ( -3.207 1.340 -0.000) 3.476 2.789 ( -1.045 1.262 -0.000) 1.638 2.868 ( 3.032 -2.563 0.000) 3.970 3.052 ( 4.659 -9.549 0.000) 10.625 3.237 ( -5.633 8.488 -0.000) 10.187 3.398 ( 16.310 -2.136 0.000) 16.449 3.693 ( -11.878 6.127 -0.000) 13.366 3.984 ( -2.382 6.622 -0.000) 7.038 4.215 ( -0.179 -4.995 0.000) 4.998 4.371 ( -1.765 4.767 -0.000) 5.084 5.076 ( 0.138 -1.694 0.000) 1.700 5.137 ( -1.712 0.602 -0.000) 1.814 5.364 ( 3.065 -0.824 0.000) 3.174 5.439 ( -0.069 -0.056 -0.000) 0.089 5.548 ( 1.448 0.189 0.000) 1.460 5.594 ( 1.046 1.222 0.000) 1.609 5.832 ( 4.704 -1.800 0.000) 5.037 5.929 ( 0.039 -3.412 0.000) 3.412 6.132 ( -2.110 -1.113 -0.000) 2.386 6.211 ( 0.165 2.248 0.000) 2.254 6.360 ( 7.046 -3.733 0.000) 7.974 6.741 ( -5.094 2.397 -0.000) 5.629 6.997 ( -1.586 -5.078 -0.000) 5.320 7.120 ( 0.844 1.028 0.000) 1.330 7.351 ( -1.794 -5.689 -0.000) 5.965 7.502 ( -0.406 -4.143 -0.000) 4.163 7.592 ( -3.535 -0.633 -0.000) 3.592 7.681 ( 1.584 2.103 0.000) 2.633 7.780 ( -1.809 0.837 -0.000) 1.993 7.860 ( 5.952 -1.649 0.000) 6.176 8.256 ( -0.111 8.931 -0.000) 8.932 8.312 ( -1.368 3.952 -0.000) 4.182 8.881 ( -1.153 -4.783 -0.000) 4.920 9.017 ( -4.723 0.563 -0.000) 4.756======================= Grid point 102 (33/59) =======================q-point: (-0.25 0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.324 ( 14.241 -3.825 3.305) 15.112 1.470 ( 16.309 -9.004 4.762) 19.228 1.825 ( 0.973 -1.496 -1.024) 2.058 2.190 ( 1.424 -1.712 -2.509) 3.355 2.265 ( -0.069 0.496 -1.029) 1.144 2.356 ( -1.825 0.297 -1.451) 2.350 2.388 ( 3.045 -0.129 5.596) 6.372 2.551 ( -3.149 1.433 1.651) 3.833 2.749 ( -2.921 -0.877 -2.898) 4.207 2.824 ( 5.516 0.875 2.079) 5.960 2.891 ( -0.068 0.373 4.731) 4.746 2.993 ( -3.575 -3.464 5.273) 7.251 3.345 ( 5.894 3.063 0.875) 6.700 3.388 ( 3.064 1.888 -0.955) 3.723 3.775 ( -9.022 5.106 0.183) 10.368 4.020 ( -1.872 -0.553 0.473) 2.008 4.135 ( -1.273 -4.073 -1.330) 4.470 4.458 ( -0.397 4.511 0.871) 4.611 5.043 ( -0.150 -1.170 -1.093) 1.608 5.145 ( -2.749 -0.452 0.481) 2.827 5.332 ( 3.781 1.055 -4.067) 5.652 5.394 ( 1.083 -2.051 -3.848) 4.493 5.524 ( 0.726 1.061 -3.763) 3.976 5.614 ( 1.615 0.758 -1.880) 2.592 5.766 ( 2.491 -0.731 -6.528) 7.025 5.847 ( 4.929 -1.891 -1.098) 5.393 6.142 ( 0.022 -0.942 -0.153) 0.955 6.184 ( 4.160 -2.265 -1.150) 4.875 6.364 ( -1.030 1.637 2.366) 3.057 6.737 ( -4.038 0.315 -1.880) 4.465 6.961 ( -1.656 -1.392 0.992) 2.380 7.115 ( 1.016 -2.451 -0.037) 2.654 7.314 ( -1.777 0.251 1.361) 2.253 7.436 ( -0.092 -5.731 1.731) 5.987 7.625 ( -5.391 0.696 3.191) 6.303 7.734 ( 0.833 1.896 2.285) 3.084 7.827 ( -2.192 0.590 3.872) 4.489 7.845 ( 7.464 -1.354 1.648) 7.762 8.335 ( 0.338 2.133 -0.015) 2.160 8.416 ( -1.864 7.637 1.448) 7.993 8.793 ( -2.408 -5.126 -1.298) 5.811 8.989 ( -4.119 0.163 -4.386) 6.019======================= Grid point 103 (34/59) =======================q-point: (-0.12 0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.368 ( 10.482 -0.000 5.902) 12.030 1.506 ( 16.670 -0.000 8.937) 18.914 1.784 ( 2.130 -0.000 -3.745) 4.308 2.137 ( -2.649 0.000 -3.974) 4.776 2.240 ( -5.318 0.000 -1.732) 5.593 2.339 ( 3.083 -0.000 -0.792) 3.183 2.470 ( 2.143 -0.000 3.953) 4.497 2.581 ( 0.089 -0.000 1.158) 1.161 2.734 ( -4.489 0.000 3.176) 5.499 2.862 ( 5.648 -0.000 1.695) 5.897 2.972 ( 0.446 -0.000 6.992) 7.006 3.080 ( -4.236 0.000 7.404) 8.530 3.368 ( -8.699 0.000 -3.227) 9.278 3.386 ( 17.256 -0.000 2.458) 17.430 3.827 ( -4.677 0.000 0.517) 4.706 4.003 ( -6.504 0.000 -4.895) 8.140 4.090 ( -0.868 0.000 2.661) 2.799 4.499 ( 0.616 -0.000 -0.039) 0.617 5.018 ( 0.071 -0.000 -1.129) 1.132 5.137 ( -3.075 0.000 -0.921) 3.210 5.268 ( 1.050 -0.000 -7.295) 7.370 5.300 ( 2.244 -0.000 -4.336) 4.882 5.469 ( 2.687 -0.000 -5.455) 6.081 5.549 ( 1.704 -0.000 -5.073) 5.352 5.646 ( 0.864 -0.000 -7.030) 7.083 5.876 ( 4.299 -0.000 3.453) 5.514 6.071 ( 7.874 -0.000 -2.697) 8.323 6.206 ( -2.014 0.000 2.487) 3.200 6.421 ( -1.809 0.000 3.034) 3.533 6.695 ( -3.687 0.000 -4.990) 6.205 6.980 ( -1.149 0.000 3.150) 3.353 7.096 ( -0.794 0.000 2.114) 2.258 7.362 ( -1.174 0.000 0.835) 1.440 7.398 ( -0.699 0.000 1.424) 1.586 7.672 ( -1.764 0.000 1.984) 2.655 7.780 ( 0.651 -0.000 1.886) 1.995 7.865 ( 9.035 -0.000 2.775) 9.451 7.894 ( -6.426 0.000 3.208) 7.183 8.358 ( -0.457 0.000 0.872) 0.984 8.505 ( -0.614 0.000 1.900) 1.996 8.731 ( -3.195 0.000 -0.543) 3.240 8.908 ( -1.960 0.000 -6.215) 6.517======================= Grid point 108 (35/59) =======================q-point: ( 0.50 -0.50 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 82Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.611 ( 4.331 -1.241 0.000) 4.505 1.611 ( -1.241 4.331 -0.000) 4.505 2.092 ( 6.627 -9.106 0.000) 11.262 2.092 ( -9.106 6.627 -0.000) 11.262 2.334 ( 1.529 -3.417 0.000) 3.743 2.334 ( -3.417 1.529 -0.000) 3.743 2.389 ( 1.754 -0.404 0.000) 1.800 2.389 ( -0.404 1.754 0.000) 1.800 2.741 ( -0.553 -1.670 -0.000) 1.759 2.741 ( -1.670 -0.553 -0.000) 1.759 2.986 ( 3.959 -4.580 0.000) 6.054 2.986 ( -4.580 3.959 -0.000) 6.054 3.397 ( 8.841 -12.807 0.000) 15.562 3.397 ( -12.807 8.841 -0.000) 15.562 3.737 ( 18.250 -3.697 0.000) 18.621 3.737 ( -3.697 18.250 -0.000) 18.621 4.285 ( -1.084 -2.212 0.000) 2.463 4.285 ( -2.212 -1.084 0.000) 2.463 5.104 ( -0.555 -0.887 0.000) 1.046 5.104 ( -0.887 -0.555 0.000) 1.046 5.414 ( 1.252 0.120 0.000) 1.257 5.414 ( 0.120 1.252 0.000) 1.257 5.577 ( 0.694 0.480 0.000) 0.844 5.577 ( 0.480 0.694 0.000) 0.844 5.919 ( 0.345 -0.500 0.000) 0.608 5.919 ( -0.500 0.345 0.000) 0.608 6.153 ( 0.418 -0.358 0.000) 0.550 6.153 ( -0.358 0.418 0.000) 0.550 6.570 ( 7.359 -7.080 0.000) 10.212 6.570 ( -7.080 7.359 -0.000) 10.212 7.073 ( -0.209 -4.208 0.000) 4.213 7.073 ( -4.208 -0.209 -0.000) 4.213 7.429 ( -2.403 -5.811 0.000) 6.288 7.429 ( -5.811 -2.403 -0.000) 6.288 7.643 ( -0.029 -3.644 0.000) 3.644 7.643 ( -3.644 -0.029 -0.000) 3.644 7.845 ( 6.238 -0.985 0.000) 6.315 7.845 ( -0.985 6.238 -0.000) 6.315 8.231 ( 5.365 2.647 0.000) 5.983 8.231 ( 2.647 5.365 0.000) 5.983 8.942 ( -0.190 -4.863 0.000) 4.867 8.942 ( -4.863 -0.190 -0.000) 4.867======================= Grid point 110 (36/59) =======================q-point: (-0.38 0.50 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.549 ( 7.619 -3.394 -0.676) 8.368 1.693 ( 3.929 1.818 2.532) 5.015 1.951 ( 7.185 -8.910 0.024) 11.446 2.154 ( -5.885 2.657 -2.382) 6.883 2.253 ( -1.409 -1.768 -5.073) 5.554 2.309 ( -3.344 0.209 -1.274) 3.585 2.431 ( 2.346 0.005 5.010) 5.532 2.474 ( -1.921 2.291 4.849) 5.697 2.733 ( -2.360 -1.996 1.480) 3.427 2.768 ( -2.795 1.267 3.485) 4.644 2.916 ( 1.684 -3.529 1.573) 4.214 3.087 ( -4.707 3.775 1.111) 6.135 3.264 ( 8.200 -6.094 2.468) 10.511 3.536 ( -8.815 8.617 1.570) 12.427 3.692 ( 19.243 -2.479 0.696) 19.414 3.942 ( -3.182 7.589 -0.306) 8.235 4.173 ( -2.242 -4.384 -4.065) 6.386 4.357 ( -2.669 3.580 3.438) 5.635 5.055 ( -0.828 -1.280 -1.999) 2.514 5.121 ( -2.278 -1.254 1.428) 2.967 5.370 ( 2.487 -0.379 -4.593) 5.237 5.415 ( -0.070 1.032 -3.862) 3.998 5.524 ( 1.447 0.942 -4.478) 4.799 5.621 ( 1.114 0.922 0.366) 1.492 5.805 ( 1.008 -0.714 -8.246) 8.338 5.918 ( 2.495 -0.089 -3.047) 3.939 6.139 ( -0.914 -0.940 2.268) 2.620 6.240 ( 1.012 1.976 4.574) 5.085 6.436 ( 6.611 -6.032 -3.764) 9.709 6.626 ( -6.254 4.884 -4.009) 8.890 7.001 ( -0.574 -6.238 2.333) 6.685 7.111 ( -3.549 0.902 2.191) 4.267 7.310 ( -4.061 -6.274 -0.789) 7.515 7.428 ( -6.903 -2.045 1.780) 7.417 7.620 ( -0.229 -3.982 4.689) 6.156 7.683 ( -4.678 0.065 4.313) 6.363 7.845 ( 6.171 0.144 1.073) 6.266 7.929 ( 2.332 3.254 0.937) 4.111 8.291 ( 4.060 6.162 -0.300) 7.385 8.332 ( 2.640 4.994 2.353) 6.120 8.845 ( -1.379 -5.749 -1.968) 6.231 8.918 ( -5.148 0.059 -2.924) 5.921======================= Grid point 111 (37/59) =======================q-point: (-0.25 0.50 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.508 ( 5.888 -1.797 0.709) 6.197 1.740 ( 9.173 -0.835 2.491) 9.542 1.853 ( 6.166 -3.686 -0.803) 7.228 2.091 ( -4.597 -1.819 -6.935) 8.517 2.157 ( -5.305 -0.907 -2.683) 6.013 2.327 ( -3.076 1.518 0.392) 3.453 2.500 ( 1.783 0.688 2.880) 3.457 2.576 ( -1.238 0.633 4.524) 4.732 2.711 ( 0.192 -2.682 2.959) 3.998 2.843 ( -1.216 0.709 3.812) 4.063 2.991 ( -3.186 2.601 8.925) 9.827 3.091 ( 1.102 -1.500 -0.859) 2.050 3.272 ( 1.419 -1.124 2.578) 3.150 3.656 ( 9.908 0.722 2.348) 10.209 3.725 ( 2.766 4.927 2.667) 6.248 3.922 ( -5.034 -1.705 -6.524) 8.415 4.088 ( -2.479 -2.291 0.247) 3.384 4.459 ( -1.732 3.795 1.463) 4.420 5.018 ( -0.418 -0.105 -1.331) 1.399 5.107 ( -2.984 -1.968 0.219) 3.581 5.274 ( 1.504 -0.185 -7.355) 7.509 5.338 ( 0.853 0.068 -6.683) 6.738 5.488 ( 2.627 2.547 -4.359) 5.692 5.588 ( 1.961 -0.883 -4.667) 5.139 5.676 ( 1.310 -1.746 -6.750) 7.094 5.894 ( 0.784 1.888 -1.544) 2.561 6.165 ( 0.567 -0.633 2.613) 2.748 6.254 ( 7.521 -3.658 -1.610) 8.517 6.393 ( -0.254 1.255 3.831) 4.039 6.618 ( -4.204 3.400 -5.417) 7.653 6.978 ( -1.730 -3.369 4.928) 6.215 7.101 ( -3.420 -4.798 0.825) 5.949 7.276 ( -6.402 1.206 0.713) 6.554 7.411 ( -3.960 -3.379 1.572) 5.438 7.655 ( -1.254 -1.246 4.503) 4.838 7.746 ( -5.682 -0.240 3.848) 6.867 7.862 ( 4.080 0.069 0.576) 4.121 7.976 ( 5.378 1.442 1.005) 5.658 8.356 ( 2.806 2.832 0.090) 3.988 8.464 ( 2.483 6.204 3.509) 7.548 8.734 ( -2.326 -5.575 -1.159) 6.150 8.869 ( -3.137 0.437 -3.863) 4.996======================= Grid point 112 (38/59) =======================q-point: (-0.12 -0.50 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.521 ( 2.739 -0.000 2.737) 3.872 1.693 ( 1.236 -0.000 -7.916) 8.012 1.812 ( 1.063 -0.000 -4.750) 4.867 1.979 ( 2.273 -0.000 -1.290) 2.613 2.160 ( -5.665 0.000 2.798) 6.319 2.341 ( -1.791 0.000 -0.194) 1.801 2.538 ( 0.269 -0.000 1.798) 1.818 2.575 ( 2.460 -0.000 -1.802) 3.050 2.789 ( -0.866 0.000 5.027) 5.101 2.927 ( -0.116 -0.000 7.333) 7.334 3.032 ( -1.371 0.000 -3.142) 3.428 3.185 ( -0.569 0.000 9.538) 9.555 3.279 ( 3.286 -0.000 2.067) 3.882 3.640 ( -3.633 0.000 -10.272) 10.895 3.749 ( 5.232 -0.000 2.922) 5.993 3.870 ( 3.858 -0.000 -0.692) 3.919 4.114 ( -3.900 0.000 5.605) 6.828 4.487 ( -0.919 0.000 -1.237) 1.541 5.011 ( 0.428 -0.000 -0.040) 0.430 5.079 ( -1.829 0.000 -1.585) 2.420 5.173 ( 0.677 -0.000 -5.744) 5.784 5.256 ( -0.458 0.000 -3.497) 3.527 5.438 ( 4.299 -0.000 -6.286) 7.615 5.508 ( 0.780 -0.000 -3.774) 3.853 5.585 ( 1.298 -0.000 -2.500) 2.817 5.892 ( -2.311 0.000 -1.457) 2.732 6.174 ( -1.694 0.000 -4.647) 4.946 6.216 ( 7.350 -0.000 3.649) 8.206 6.474 ( 1.462 -0.000 5.314) 5.511 6.564 ( -2.084 0.000 -4.905) 5.329 7.019 ( -0.624 0.000 1.423) 1.554 7.111 ( -5.615 0.000 8.570) 10.246 7.290 ( -6.892 0.000 -1.305) 7.014 7.395 ( -0.800 0.000 0.020) 0.800 7.684 ( -1.986 0.000 0.318) 2.012 7.786 ( -7.344 0.000 1.927) 7.592 7.862 ( 4.380 -0.000 -0.391) 4.398 7.998 ( 4.996 -0.000 0.327) 5.006 8.387 ( 2.765 -0.000 1.109) 2.979 8.564 ( 3.122 -0.000 1.829) 3.619 8.684 ( -3.213 0.000 1.819) 3.692 8.823 ( -0.281 0.000 -2.797) 2.811======================= Grid point 118 (39/59) =======================q-point: (-0.38 -0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.568 ( 0.525 0.525 -2.245) 2.365 1.792 ( 3.595 3.595 -0.497) 5.109 1.990 ( -1.283 -1.283 -2.281) 2.915 2.039 ( -3.362 -3.362 -7.413) 8.806 2.161 ( 0.363 0.363 0.477) 0.701 2.247 ( -2.544 -2.544 -0.039) 3.598 2.513 ( -0.803 -0.803 2.484) 2.731 2.544 ( 0.093 0.093 6.603) 6.604 2.762 ( -0.506 -0.506 3.079) 3.161 2.832 ( 1.056 1.056 7.680) 7.824 2.943 ( -1.159 -1.159 3.217) 3.611 3.046 ( -1.078 -1.078 -0.436) 1.586 3.397 ( 0.618 0.618 3.849) 3.947 3.549 ( 4.634 4.634 6.098) 8.952 3.825 ( -3.791 -3.791 -7.111) 8.905 3.923 ( 3.591 3.591 1.755) 5.373 4.080 ( 1.311 1.311 -3.876) 4.296 4.396 ( 0.296 0.296 3.888) 3.911 5.014 ( -0.473 -0.473 -1.637) 1.769 5.101 ( -2.548 -2.548 0.750) 3.681 5.307 ( 1.036 1.036 -7.782) 7.918 5.325 ( -0.406 -0.406 -6.357) 6.383 5.487 ( 2.963 2.963 -4.787) 6.362 5.609 ( 0.764 0.764 -5.213) 5.324 5.711 ( 0.017 0.017 -4.150) 4.151 5.877 ( 0.266 0.266 -4.684) 4.699 6.169 ( -0.369 -0.369 2.601) 2.653 6.361 ( 2.665 2.665 6.981) 7.934 6.434 ( 0.337 0.337 -7.809) 7.824 6.493 ( 0.467 0.467 -2.088) 2.190 7.010 ( -5.072 -5.072 4.190) 8.307 7.117 ( -2.400 -2.400 4.366) 5.530 7.197 ( -6.216 -6.216 -2.317) 9.091 7.397 ( -3.185 -3.185 2.714) 5.259 7.667 ( -2.786 -2.786 3.518) 5.282 7.689 ( -2.572 -2.572 4.203) 5.559 7.928 ( 2.334 2.334 0.596) 3.354 7.980 ( 3.704 3.704 0.671) 5.281 8.356 ( 4.957 4.957 -0.149) 7.011 8.433 ( 3.682 3.682 3.814) 6.454 8.800 ( -2.575 -2.575 -2.387) 4.354 8.804 ( -2.145 -2.145 -1.677) 3.466======================= Grid point 119 (40/59) =======================q-point: (-0.25 -0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.552 ( 0.868 -0.335 0.546) 1.079 1.689 ( -1.601 -0.252 -13.298) 13.397 1.797 ( -5.460 -5.396 -13.636) 15.648 2.036 ( 1.577 2.272 3.790) 4.692 2.159 ( 3.476 -4.549 3.346) 6.631 2.281 ( -3.723 2.819 1.560) 4.924 2.506 ( -4.053 -2.503 0.717) 4.817 2.641 ( 3.253 0.470 4.430) 5.516 2.777 ( 2.484 2.636 -0.869) 3.725 2.932 ( -0.475 -1.330 2.959) 3.279 3.024 ( 0.106 -0.896 4.076) 4.174 3.096 ( -2.802 4.297 10.751) 11.912 3.427 ( 7.361 -2.962 2.820) 8.420 3.543 ( -9.839 -5.274 -16.777) 20.152 3.762 ( 2.366 6.660 6.338) 9.493 3.974 ( 6.148 0.743 2.543) 6.695 4.083 ( -0.549 -1.261 2.472) 2.829 4.451 ( -1.005 1.749 0.198) 2.027 5.004 ( 0.038 0.843 -0.042) 0.845 5.074 ( -2.169 -2.537 0.835) 3.440 5.194 ( 2.364 -0.021 -6.887) 7.281 5.243 ( -0.854 0.760 -5.356) 5.476 5.468 ( 3.838 3.447 -4.805) 7.050 5.517 ( 0.144 -0.082 -6.054) 6.056 5.650 ( 2.287 -3.671 -1.489) 4.575 5.826 ( -4.040 1.214 -3.232) 5.314 6.150 ( -2.259 -1.332 -5.933) 6.487 6.335 ( 6.768 -0.197 -0.791) 6.817 6.487 ( 0.516 2.516 3.678) 4.486 6.528 ( 1.520 2.104 1.775) 3.145 7.005 ( -7.138 -4.854 3.304) 9.243 7.078 ( -2.284 -5.280 5.240) 7.782 7.176 ( -6.926 0.498 1.562) 7.118 7.388 ( -2.201 -1.838 0.932) 3.015 7.658 ( -2.773 -1.559 -0.325) 3.198 7.693 ( -5.198 -1.607 0.199) 5.445 7.944 ( 4.743 0.096 -0.096) 4.745 8.039 ( 3.648 3.086 -0.338) 4.790 8.418 ( 4.279 2.773 0.911) 5.179 8.539 ( 0.195 3.682 2.821) 4.642 8.722 ( 1.072 -4.340 0.914) 4.563 8.801 ( -1.570 1.215 -0.140) 1.990======================= Grid point 120 (41/59) =======================q-point: (-0.12 -0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.470 ( -5.100 0.000 -15.974) 16.768 1.507 ( -8.295 0.000 -16.320) 18.307 1.592 ( -0.976 0.000 3.091) 3.241 2.076 ( -3.944 0.000 -1.921) 4.387 2.184 ( 4.508 -0.000 5.234) 6.908 2.321 ( -1.267 0.000 0.931) 1.573 2.474 ( -5.917 0.000 -2.319) 6.355 2.667 ( 7.628 -0.000 0.059) 7.628 2.827 ( 0.324 -0.000 0.069) 0.331 2.883 ( -1.554 0.000 -1.906) 2.459 3.136 ( 3.186 -0.000 5.797) 6.615 3.231 ( -9.713 0.000 -15.044) 17.907 3.307 ( -0.776 0.000 8.952) 8.985 3.407 ( 6.523 -0.000 0.129) 6.524 3.891 ( 3.814 -0.000 2.239) 4.422 4.006 ( 6.979 -0.000 3.732) 7.914 4.150 ( -3.063 0.000 5.875) 6.626 4.441 ( -1.612 0.000 -2.340) 2.841 5.029 ( 0.611 -0.000 0.291) 0.677 5.052 ( -0.927 0.000 1.295) 1.592 5.134 ( 1.635 -0.000 -1.677) 2.342 5.204 ( -2.245 0.000 0.114) 2.248 5.414 ( 4.293 -0.000 -5.243) 6.776 5.465 ( -0.444 0.000 -1.969) 2.019 5.597 ( 2.278 -0.000 -0.365) 2.307 5.805 ( -5.917 0.000 -1.242) 6.046 5.999 ( -4.669 0.000 -11.066) 12.011 6.358 ( 7.108 -0.000 1.338) 7.233 6.518 ( 1.385 -0.000 -1.034) 1.728 6.614 ( 2.852 -0.000 7.358) 7.891 6.959 ( -6.367 0.000 -1.789) 6.614 7.177 ( -4.474 0.000 1.288) 4.656 7.207 ( -4.039 0.000 9.922) 10.713 7.377 ( -0.461 0.000 -0.073) 0.467 7.611 ( -4.098 0.000 -3.842) 5.617 7.663 ( -7.569 0.000 -1.919) 7.809 7.935 ( 3.978 -0.000 -1.329) 4.194 8.052 ( 4.558 -0.000 -0.685) 4.609 8.468 ( 4.275 -0.000 2.483) 4.944 8.589 ( -0.456 0.000 0.075) 0.462 8.724 ( 0.512 -0.000 3.714) 3.749 8.816 ( 1.448 -0.000 0.577) 1.559======================= Grid point 127 (42/59) =======================q-point: (-0.25 -0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.406 ( -2.817 -2.817 -18.739) 19.157 1.466 ( -6.354 -6.354 -17.952) 20.076 1.588 ( -0.222 -0.222 3.545) 3.559 2.032 ( -1.968 -1.968 -4.857) 5.598 2.252 ( 0.714 0.714 3.020) 3.184 2.288 ( 0.455 0.455 2.473) 2.555 2.425 ( -4.586 -4.586 -2.698) 7.025 2.760 ( 3.035 3.035 -4.293) 6.071 2.782 ( 3.349 3.349 1.943) 5.119 2.899 ( -0.099 -0.099 2.366) 2.370 3.128 ( -4.960 -4.960 -16.237) 17.687 3.218 ( -0.038 -0.038 8.932) 8.932 3.240 ( 1.736 1.736 10.543) 10.825 3.492 ( 0.578 0.578 -2.445) 2.578 3.911 ( 5.691 5.691 2.997) 8.589 4.069 ( -0.048 -0.048 6.145) 6.145 4.117 ( -1.022 -1.022 3.779) 4.046 4.426 ( -0.435 -0.435 -2.850) 2.915 5.018 ( 0.592 0.592 1.060) 1.351 5.064 ( -2.320 -2.320 1.154) 3.478 5.151 ( 1.882 1.882 -2.208) 3.458 5.182 ( -0.125 -0.125 -1.179) 1.193 5.447 ( -0.635 -0.635 -2.273) 2.444 5.458 ( 3.946 3.946 -4.988) 7.485 5.659 ( -0.773 -0.773 -0.239) 1.119 5.719 ( -2.814 -2.814 -2.333) 4.614 5.963 ( -2.837 -2.837 -11.817) 12.480 6.431 ( 5.319 5.319 0.507) 7.540 6.513 ( 2.223 2.223 0.336) 3.162 6.646 ( 0.440 0.440 6.804) 6.832 6.898 ( -6.618 -6.618 -1.400) 9.464 7.146 ( -1.311 -1.311 1.246) 2.234 7.167 ( -3.154 -3.154 12.154) 12.947 7.381 ( -0.564 -0.564 1.230) 1.466 7.578 ( -2.484 -2.484 -4.763) 5.919 7.599 ( -3.636 -3.636 -3.615) 6.286 7.966 ( 1.154 1.154 -2.335) 2.848 8.093 ( 3.657 3.657 -0.328) 5.182 8.498 ( 3.488 3.488 2.035) 5.337 8.572 ( -0.545 -0.545 2.803) 2.907 8.739 ( -1.018 -1.018 1.101) 1.813 8.827 ( 1.312 1.312 2.174) 2.858======================= Grid point 128 (43/59) =======================q-point: (-0.12 -0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.100 ( -6.774 0.000 -20.963) 22.030 1.108 ( -7.656 0.000 -20.556) 21.935 1.660 ( -0.188 0.000 6.079) 6.082 1.816 ( -9.729 0.000 -21.511) 23.608 2.284 ( 1.015 -0.000 1.160) 1.542 2.317 ( -0.425 0.000 -0.001) 0.425 2.339 ( -3.376 0.000 -2.327) 4.100 2.729 ( 3.062 -0.000 -2.540) 3.979 2.757 ( -0.599 0.000 -4.149) 4.191 2.900 ( -3.108 0.000 -7.621) 8.230 3.019 ( 7.136 -0.000 6.629) 9.740 3.336 ( 5.237 -0.000 3.589) 6.349 3.390 ( 1.817 -0.000 1.954) 2.668 3.466 ( -3.560 0.000 7.020) 7.871 3.946 ( 3.170 -0.000 -2.692) 4.158 4.141 ( 4.429 -0.000 2.938) 5.315 4.190 ( -0.541 0.000 4.075) 4.111 4.362 ( -3.981 0.000 -3.501) 5.302 5.025 ( 0.302 -0.000 -1.182) 1.220 5.045 ( -2.261 0.000 -0.361) 2.289 5.194 ( 2.132 -0.000 5.957) 6.327 5.224 ( -1.570 0.000 6.486) 6.674 5.413 ( 4.135 -0.000 -3.986) 5.743 5.440 ( -0.851 0.000 0.314) 0.907 5.630 ( 1.857 -0.000 0.707) 1.987 5.704 ( -6.327 0.000 0.621) 6.358 5.768 ( -3.662 0.000 -10.665) 11.276 6.471 ( 7.765 -0.000 -1.044) 7.835 6.534 ( 1.772 -0.000 -0.899) 1.987 6.743 ( 0.468 -0.000 6.799) 6.815 6.815 ( -7.763 0.000 -2.440) 8.138 7.133 ( -0.310 0.000 -1.956) 1.980 7.315 ( 1.846 -0.000 4.693) 5.043 7.411 ( 0.877 -0.000 4.001) 4.096 7.457 ( -3.960 0.000 -7.722) 8.678 7.545 ( -9.795 0.000 4.423) 10.747 7.926 ( 1.081 -0.000 -3.972) 4.117 8.115 ( 4.121 -0.000 -0.469) 4.148 8.570 ( 3.852 -0.000 2.695) 4.701 8.598 ( 0.694 -0.000 1.483) 1.637 8.749 ( -1.765 0.000 1.612) 2.390 8.858 ( 0.907 -0.000 0.825) 1.226======================= Grid point 136 (44/59) =======================q-point: (-0.12 -0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 56Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.709 ( 0.000 0.000 -23.635) 23.635 0.709 ( 0.000 0.000 -23.635) 23.635 1.257 ( 0.000 0.000 -38.307) 38.307 1.754 ( -0.000 -0.000 6.488) 6.488 2.271 ( 0.000 0.000 -0.579) 0.579 2.321 ( 0.000 0.000 -0.016) 0.016 2.321 ( 0.000 0.000 -0.016) 0.016 2.707 ( 0.000 0.000 -2.250) 2.250 2.707 ( 0.000 0.000 -2.250) 2.250 2.843 ( 0.000 0.000 -0.181) 0.181 3.109 ( 0.000 0.000 -3.993) 3.993 3.434 ( -0.000 -0.000 6.128) 6.128 3.499 ( -0.000 -0.000 5.529) 5.529 3.499 ( -0.000 -0.000 5.529) 5.529 3.912 ( 0.000 0.000 -3.627) 3.627 4.204 ( 0.000 0.000 -8.365) 8.365 4.242 ( -0.000 -0.000 1.980) 1.980 4.242 ( -0.000 -0.000 1.980) 1.980 5.007 ( 0.000 0.000 -1.267) 1.267 5.007 ( 0.000 0.000 -1.267) 1.267 5.324 ( -0.000 -0.000 7.773) 7.773 5.324 ( -0.000 -0.000 7.773) 7.773 5.387 ( 0.000 0.000 -3.679) 3.679 5.458 ( -0.000 -0.000 2.204) 2.204 5.589 ( 0.000 0.000 -8.556) 8.556 5.686 ( -0.000 -0.000 4.600) 4.600 5.686 ( -0.000 -0.000 4.600) 4.600 6.523 ( 0.000 0.000 -2.677) 2.677 6.523 ( 0.000 0.000 -2.677) 2.677 6.699 ( 0.000 0.000 -2.677) 2.677 6.843 ( -0.000 -0.000 6.652) 6.652 7.101 ( 0.000 0.000 -2.619) 2.619 7.303 ( 0.000 0.000 -7.990) 7.990 7.303 ( 0.000 0.000 -7.990) 7.990 7.470 ( -0.000 -0.000 3.040) 3.040 7.640 ( -0.000 -0.000 17.818) 17.818 7.868 ( 0.000 0.000 -4.678) 4.678 8.141 ( 0.000 0.000 -0.394) 0.394 8.646 ( -0.000 -0.000 2.496) 2.496 8.646 ( -0.000 -0.000 2.496) 2.496 8.747 ( -0.000 -0.000 0.998) 0.998 8.833 ( 0.000 0.000 -3.550) 3.550======================= Grid point 155 (45/59) =======================q-point: ( 0.25 -0.75 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 46Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.624 ( -0.568 -0.568 0.000) 0.803 1.624 ( 0.568 0.568 0.000) 0.803 2.152 ( -0.788 -0.788 0.000) 1.114 2.152 ( 0.788 0.788 0.000) 1.114 2.191 ( -2.694 -2.694 -0.000) 3.810 2.191 ( 2.694 2.694 -0.000) 3.810 2.567 ( -3.696 -3.696 0.000) 5.226 2.567 ( 3.696 3.696 0.000) 5.226 2.769 ( -1.222 -1.222 0.000) 1.729 2.769 ( 1.222 1.222 0.000) 1.729 3.184 ( -2.801 -2.801 0.000) 3.962 3.184 ( 2.801 2.801 0.000) 3.962 3.405 ( -2.912 -2.912 0.000) 4.119 3.405 ( 2.912 2.912 0.000) 4.119 3.940 ( -3.784 -3.784 -0.000) 5.352 3.940 ( 3.784 3.784 -0.000) 5.352 4.184 ( -4.904 -4.904 0.000) 6.935 4.184 ( 4.904 4.904 0.000) 6.935 5.016 ( -0.346 -0.346 0.000) 0.489 5.016 ( 0.346 0.346 0.000) 0.489 5.283 ( -0.045 -0.045 0.000) 0.064 5.283 ( 0.045 0.045 0.000) 0.064 5.342 ( -2.202 -2.202 0.000) 3.114 5.342 ( 2.202 2.202 0.000) 3.114 5.748 ( -1.097 -1.097 0.000) 1.551 5.748 ( 1.097 1.097 0.000) 1.551 6.313 ( -1.776 -1.776 0.000) 2.512 6.313 ( 1.776 1.776 0.000) 2.512 6.365 ( -3.779 -3.779 0.000) 5.345 6.365 ( 3.779 3.779 0.000) 5.345 7.288 ( -0.203 -0.203 0.000) 0.288 7.288 ( 0.203 0.203 0.000) 0.288 7.401 ( -1.342 -1.342 0.000) 1.899 7.401 ( 1.342 1.342 0.000) 1.899 7.897 ( -3.729 -3.729 0.000) 5.273 7.897 ( 3.729 3.729 0.000) 5.273 7.934 ( -0.634 -0.634 0.000) 0.896 7.934 ( 0.634 0.634 0.000) 0.896 8.213 ( -5.471 -5.471 0.000) 7.736 8.213 ( 5.471 5.471 0.000) 7.736 8.796 ( -0.021 -0.021 0.000) 0.029 8.796 ( 0.021 0.021 0.000) 0.029======================= Grid point 162 (46/59) =======================q-point: (-0.25 0.25 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 95Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.264 ( 16.498 -0.000 0.000) 16.498 1.352 ( 20.097 -0.000 0.000) 20.097 1.820 ( 0.497 -0.000 0.000) 0.497 2.206 ( 5.979 -0.000 0.000) 5.979 2.268 ( -0.299 0.000 -0.000) 0.299 2.334 ( 2.506 -0.000 0.000) 2.506 2.376 ( -2.251 0.000 -0.000) 2.251 2.554 ( -3.290 0.000 -0.000) 3.290 2.792 ( -3.238 0.000 -0.000) 3.238 2.806 ( 16.530 -0.000 0.000) 16.530 2.864 ( -6.904 0.000 -0.000) 6.904 2.908 ( -10.575 0.000 -0.000) 10.575 3.348 ( 18.887 -0.000 0.000) 18.887 3.435 ( -10.190 0.000 -0.000) 10.190 3.816 ( -10.208 0.000 -0.000) 10.208 3.992 ( -0.584 0.000 -0.000) 0.584 4.118 ( -0.313 0.000 -0.000) 0.313 4.490 ( -0.013 0.000 -0.000) 0.013 5.041 ( -0.048 0.000 -0.000) 0.048 5.140 ( -3.295 0.000 -0.000) 3.295 5.377 ( 7.482 -0.000 0.000) 7.482 5.399 ( -0.934 0.000 -0.000) 0.934 5.565 ( -0.851 0.000 -0.000) 0.851 5.633 ( 2.957 -0.000 0.000) 2.957 5.820 ( 6.097 -0.000 0.000) 6.097 5.835 ( 2.682 -0.000 0.000) 2.682 6.116 ( -1.805 0.000 -0.000) 1.805 6.202 ( 4.712 -0.000 0.000) 4.712 6.354 ( -1.999 0.000 -0.000) 1.999 6.739 ( -3.841 0.000 -0.000) 3.841 6.967 ( -0.402 0.000 -0.000) 0.402 7.086 ( 0.059 -0.000 0.000) 0.059 7.329 ( 1.494 -0.000 0.000) 1.494 7.357 ( -2.434 0.000 -0.000) 2.434 7.595 ( -7.955 0.000 -0.000) 7.955 7.731 ( -3.524 0.000 -0.000) 3.524 7.813 ( 12.888 -0.000 0.000) 12.888 7.814 ( -1.038 0.000 -0.000) 1.038 8.345 ( 0.766 -0.000 0.000) 0.766 8.482 ( -2.644 0.000 -0.000) 2.644 8.751 ( -2.905 0.000 -0.000) 2.905 9.025 ( -4.949 0.000 -0.000) 4.949======================= Grid point 170 (47/59) =======================q-point: (-0.38 0.38 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.502 ( 12.119 -2.808 0.000) 12.440 1.662 ( 12.806 -3.013 0.000) 13.156 1.845 ( 2.469 -3.884 0.000) 4.602 2.227 ( -3.905 2.269 -0.000) 4.516 2.257 ( 0.867 -1.322 0.000) 1.581 2.331 ( -2.480 -0.540 -0.000) 2.539 2.369 ( 0.707 -0.762 0.000) 1.040 2.480 ( -4.133 2.913 -0.000) 5.057 2.726 ( -7.023 0.933 -0.000) 7.085 2.735 ( -6.392 -0.137 -0.000) 6.394 2.852 ( 1.909 -3.273 0.000) 3.789 3.078 ( 12.073 -2.656 0.000) 12.361 3.258 ( -5.164 4.615 -0.000) 6.926 3.627 ( -4.596 3.932 -0.000) 6.048 3.670 ( 16.913 1.433 0.000) 16.974 3.985 ( -3.154 -1.373 -0.000) 3.440 4.126 ( -1.497 -4.335 -0.000) 4.586 4.420 ( -3.353 6.071 -0.000) 6.935 5.046 ( -0.792 -1.552 -0.000) 1.743 5.096 ( -3.221 -0.640 -0.000) 3.284 5.399 ( 1.381 -0.352 0.000) 1.425 5.472 ( 3.817 1.528 0.000) 4.112 5.550 ( -0.008 -1.120 0.000) 1.120 5.645 ( 1.265 2.435 0.000) 2.744 5.880 ( 3.548 -0.329 0.000) 3.563 5.911 ( 2.671 -1.365 0.000) 2.999 6.114 ( 1.337 -0.201 0.000) 1.352 6.233 ( -1.504 1.440 -0.000) 2.082 6.389 ( 5.568 -4.080 0.000) 6.903 6.690 ( -3.888 0.367 -0.000) 3.905 6.940 ( -0.818 0.392 -0.000) 0.907 7.103 ( -3.240 -2.826 -0.000) 4.299 7.240 ( -6.203 -0.723 -0.000) 6.245 7.365 ( -7.566 -4.333 -0.000) 8.719 7.538 ( -0.784 -1.706 -0.000) 1.877 7.656 ( -5.064 0.578 -0.000) 5.097 7.848 ( 6.118 0.748 0.000) 6.163 7.956 ( 6.082 1.404 0.000) 6.242 8.356 ( 2.197 1.592 0.000) 2.713 8.410 ( 3.015 8.041 0.000) 8.588 8.762 ( -2.905 -6.789 -0.000) 7.384 8.943 ( -5.900 0.299 -0.000) 5.908======================= Grid point 171 (48/59) =======================q-point: (-0.25 0.38 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.483 ( 10.847 -0.000 0.445) 10.856 1.661 ( 16.757 -0.000 3.921) 17.209 1.831 ( 1.396 -0.000 0.930) 1.678 2.163 ( -2.476 0.000 -5.653) 6.171 2.238 ( -3.497 0.000 -6.036) 6.976 2.325 ( -2.875 0.000 1.312) 3.160 2.429 ( 1.845 -0.000 6.967) 7.207 2.524 ( -2.902 0.000 2.841) 4.061 2.675 ( -5.087 0.000 -2.371) 5.613 2.815 ( -4.278 0.000 2.483) 4.946 2.867 ( -3.688 0.000 8.243) 9.030 3.063 ( 13.813 -0.000 0.886) 13.841 3.288 ( -6.669 0.000 -1.441) 6.823 3.640 ( 12.375 -0.000 0.300) 12.378 3.730 ( 2.011 -0.000 2.942) 3.563 3.956 ( -4.554 0.000 -0.855) 4.634 4.076 ( -2.453 0.000 -2.201) 3.296 4.477 ( -2.376 0.000 0.976) 2.568 5.029 ( -0.664 0.000 -0.593) 0.890 5.091 ( -3.402 0.000 0.038) 3.402 5.361 ( 0.626 -0.000 -4.542) 4.585 5.438 ( 3.866 -0.000 -5.634) 6.833 5.539 ( 1.123 -0.000 -0.670) 1.308 5.641 ( 1.329 -0.000 -3.440) 3.688 5.796 ( 2.416 -0.000 -8.548) 8.883 5.913 ( 3.866 -0.000 0.354) 3.882 6.129 ( 0.210 -0.000 1.705) 1.718 6.245 ( 5.063 -0.000 -0.435) 5.082 6.356 ( 0.360 -0.000 1.114) 1.171 6.689 ( -2.912 0.000 -0.690) 2.993 6.942 ( -1.200 0.000 -1.724) 2.101 7.051 ( -4.118 0.000 -0.047) 4.118 7.281 ( -8.813 0.000 1.396) 8.923 7.333 ( -3.352 0.000 2.824) 4.383 7.571 ( -1.922 0.000 5.243) 5.584 7.688 ( -5.612 0.000 3.394) 6.559 7.857 ( 5.139 -0.000 0.437) 5.158 7.972 ( 7.344 -0.000 0.837) 7.392 8.368 ( 2.158 -0.000 0.259) 2.173 8.498 ( 3.758 -0.000 1.456) 4.030 8.688 ( -4.507 0.000 -0.910) 4.598 8.924 ( -4.960 0.000 -2.806) 5.699======================= Grid point 177 (49/59) =======================q-point: ( 0.50 -0.50 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 87Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.677 ( 4.019 1.738 0.000) 4.378 1.677 ( 1.738 4.019 0.000) 4.378 2.066 ( 7.641 -8.167 0.000) 11.184 2.066 ( -8.167 7.641 -0.000) 11.184 2.298 ( 0.303 -2.941 0.000) 2.957 2.298 ( -2.941 0.303 -0.000) 2.957 2.391 ( -0.267 -0.988 0.000) 1.023 2.391 ( -0.988 -0.267 0.000) 1.023 2.673 ( -3.726 -3.823 -0.000) 5.338 2.673 ( -3.823 -3.726 -0.000) 5.338 2.999 ( 5.313 -2.049 0.000) 5.694 2.999 ( -2.049 5.313 0.000) 5.694 3.400 ( 7.209 -3.520 0.000) 8.023 3.400 ( -3.520 7.209 -0.000) 8.023 3.903 ( 7.375 -2.421 0.000) 7.762 3.903 ( -2.421 7.375 -0.000) 7.762 4.244 ( 2.009 -2.173 0.000) 2.959 4.244 ( -2.173 2.009 0.000) 2.959 5.064 ( -1.661 -1.974 0.000) 2.579 5.064 ( -1.974 -1.661 -0.000) 2.579 5.442 ( 2.692 -0.953 0.000) 2.855 5.442 ( -0.953 2.692 -0.000) 2.855 5.605 ( 1.837 0.892 0.000) 2.042 5.605 ( 0.892 1.837 0.000) 2.042 5.926 ( 0.801 0.710 0.000) 1.070 5.926 ( 0.710 0.801 0.000) 1.070 6.164 ( 0.979 0.231 0.000) 1.006 6.164 ( 0.231 0.979 0.000) 1.006 6.567 ( 5.742 -6.159 0.000) 8.420 6.567 ( -6.159 5.742 -0.000) 8.420 7.000 ( -0.290 -4.734 0.000) 4.743 7.000 ( -4.734 -0.290 0.000) 4.743 7.277 ( -5.014 -6.887 -0.000) 8.518 7.277 ( -6.887 -5.014 0.000) 8.518 7.583 ( -0.021 -3.899 0.000) 3.899 7.583 ( -3.899 -0.021 -0.000) 3.899 7.940 ( 5.162 2.061 0.000) 5.558 7.940 ( 2.061 5.162 0.000) 5.558 8.367 ( 4.855 4.544 0.000) 6.650 8.367 ( 4.544 4.855 0.000) 6.650 8.845 ( -0.408 -7.131 -0.000) 7.143 8.845 ( -7.131 -0.408 -0.000) 7.143======================= Grid point 179 (50/59) =======================q-point: (-0.38 0.50 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.618 ( 5.429 -0.589 -3.867) 6.692 1.806 ( 4.800 3.900 4.325) 7.547 1.956 ( 9.066 -6.282 0.797) 11.058 2.115 ( -3.525 1.319 -5.233) 6.446 2.198 ( -2.237 -1.523 -7.955) 8.403 2.259 ( -4.531 1.362 -0.696) 4.782 2.440 ( -0.506 -0.527 6.829) 6.868 2.465 ( -2.637 0.934 4.018) 4.896 2.625 ( -4.879 -4.049 4.240) 7.627 2.715 ( -6.319 -0.370 8.411) 10.527 2.932 ( 7.093 -2.123 -0.917) 7.460 3.105 ( -3.441 5.701 -2.401) 7.078 3.334 ( 10.566 -2.756 1.930) 11.089 3.571 ( -3.398 7.307 4.369) 9.166 3.850 ( 0.388 -2.312 -3.490) 4.205 3.927 ( -1.726 -1.164 0.359) 2.113 4.129 ( 6.838 -3.547 -3.143) 8.320 4.385 ( -3.103 5.736 2.890) 7.133 5.023 ( -1.100 -0.934 -0.802) 1.651 5.056 ( -2.850 -1.548 0.589) 3.296 5.389 ( 2.060 -1.053 -4.520) 5.078 5.439 ( -0.947 1.869 -5.406) 5.798 5.579 ( 3.867 0.857 -1.831) 4.364 5.647 ( 0.717 1.180 -1.039) 1.728 5.826 ( 1.637 0.290 -9.207) 9.356 5.945 ( 0.765 -0.031 -3.035) 3.130 6.136 ( 0.804 0.523 1.314) 1.627 6.278 ( 0.767 0.761 7.256) 7.336 6.452 ( 7.064 -4.400 -3.853) 9.171 6.615 ( -4.239 4.436 -2.565) 6.651 6.922 ( -1.427 -2.453 -0.896) 2.975 7.031 ( -5.269 -3.007 1.006) 6.149 7.142 ( -8.409 -3.443 0.001) 9.087 7.291 ( -5.605 -2.657 5.008) 7.972 7.569 ( -0.524 -2.027 4.123) 4.624 7.613 ( -4.237 -0.086 3.339) 5.395 7.947 ( 6.413 0.688 -0.381) 6.461 8.025 ( 3.328 3.465 1.066) 4.921 8.405 ( 4.349 1.146 0.214) 4.502 8.474 ( 2.622 7.558 1.140) 8.080 8.725 ( -0.525 -7.951 -0.668) 7.997 8.837 ( -6.320 0.692 -1.409) 6.512======================= Grid point 180 (51/59) =======================q-point: (-0.25 -0.50 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.564 ( 3.210 -0.000 -2.454) 4.040 1.843 ( 4.629 -0.000 -5.675) 7.324 1.919 ( 3.254 -0.000 -4.539) 5.585 2.033 ( -0.580 0.000 -1.733) 1.827 2.082 ( -1.109 0.000 -2.276) 2.532 2.287 ( -3.934 0.000 0.970) 4.052 2.474 ( -4.938 0.000 0.955) 5.030 2.570 ( -0.760 0.000 6.375) 6.420 2.704 ( 1.815 -0.000 10.627) 10.781 2.840 ( -0.533 0.000 4.617) 4.648 2.953 ( -1.924 0.000 8.441) 8.657 3.078 ( -2.788 0.000 -5.286) 5.976 3.363 ( 11.288 -0.000 3.390) 11.786 3.702 ( -4.387 0.000 -1.459) 4.624 3.727 ( -2.955 0.000 -3.236) 4.382 3.960 ( -2.151 0.000 4.415) 4.911 4.046 ( 8.592 -0.000 -3.502) 9.278 4.461 ( -1.931 0.000 1.500) 2.445 5.013 ( -0.562 0.000 -0.132) 0.578 5.046 ( -2.772 0.000 0.185) 2.778 5.295 ( 2.198 -0.000 -6.867) 7.210 5.351 ( 0.036 0.000 -7.553) 7.553 5.565 ( 3.754 -0.000 -2.773) 4.667 5.608 ( 2.626 -0.000 -4.413) 5.135 5.679 ( 0.769 -0.000 -8.939) 8.972 5.889 ( -2.977 0.000 -4.021) 5.003 6.173 ( 0.863 -0.000 1.681) 1.889 6.351 ( 9.133 -0.000 -2.337) 9.428 6.399 ( 0.364 -0.000 6.181) 6.192 6.607 ( -2.149 0.000 -4.552) 5.033 6.911 ( -6.075 0.000 3.280) 6.903 6.987 ( -2.874 0.000 0.720) 2.963 7.158 ( -9.916 0.000 1.915) 10.100 7.338 ( -2.963 0.000 3.716) 4.752 7.622 ( -1.809 0.000 3.962) 4.355 7.659 ( -4.676 0.000 2.647) 5.373 7.947 ( 6.012 -0.000 -0.215) 6.016 8.063 ( 4.400 -0.000 0.427) 4.421 8.417 ( 3.506 -0.000 0.771) 3.590 8.586 ( -0.611 0.000 -0.231) 0.653 8.630 ( 1.873 -0.000 2.315) 2.978 8.823 ( -3.969 0.000 -1.310) 4.180======================= Grid point 187 (52/59) =======================q-point: (-0.38 -0.38 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.590 ( 0.757 0.757 -3.868) 4.013 1.873 ( 1.550 1.550 -10.442) 10.669 1.939 ( -2.888 -2.888 -13.268) 13.882 1.998 ( 1.603 1.603 3.348) 4.043 2.188 ( -0.790 -0.790 0.724) 1.332 2.193 ( 1.217 1.217 3.258) 3.685 2.425 ( -4.600 -4.600 0.716) 6.545 2.560 ( 1.381 1.381 8.514) 8.735 2.740 ( -0.785 -0.785 12.276) 12.326 2.803 ( -2.898 -2.898 12.851) 13.489 2.977 ( 2.651 2.651 -2.921) 4.753 3.030 ( -0.040 -0.040 -3.159) 3.159 3.499 ( 6.001 6.001 2.377) 8.813 3.630 ( -2.921 -2.921 -6.034) 7.313 3.700 ( 0.374 0.374 2.417) 2.474 3.908 ( -4.409 -4.409 3.018) 6.927 4.159 ( 2.612 2.612 -4.352) 5.708 4.430 ( 1.857 1.857 2.815) 3.850 5.004 ( -0.267 -0.267 -0.145) 0.404 5.029 ( -1.929 -1.929 0.661) 2.807 5.332 ( 0.620 0.620 -6.593) 6.652 5.334 ( 0.683 0.683 -7.153) 7.218 5.590 ( 3.769 3.769 -3.530) 6.393 5.628 ( 0.902 0.902 -5.643) 5.785 5.704 ( -0.786 -0.786 -5.960) 6.063 5.849 ( -1.991 -1.991 -6.340) 6.937 6.180 ( 0.775 0.775 0.353) 1.152 6.404 ( 0.448 0.448 7.782) 7.807 6.478 ( 3.000 3.000 -5.749) 7.145 6.540 ( 2.198 2.198 -0.706) 3.188 6.848 ( -5.952 -5.952 -0.062) 8.418 7.019 ( -5.115 -5.115 0.369) 7.243 7.037 ( -2.608 -2.608 4.819) 6.069 7.315 ( -1.973 -1.973 4.511) 5.304 7.611 ( -1.216 -1.216 2.646) 3.155 7.620 ( -1.805 -1.805 3.032) 3.963 8.001 ( 2.272 2.272 -0.802) 3.312 8.095 ( 3.586 3.586 0.724) 5.122 8.471 ( 2.656 2.656 -0.254) 3.765 8.503 ( 0.973 0.973 1.410) 1.971 8.732 ( -1.812 -1.812 -0.377) 2.590 8.752 ( -1.140 -1.140 1.802) 2.418======================= Grid point 188 (53/59) =======================q-point: (-0.25 -0.38 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.561 ( 0.486 -0.000 -0.346) 0.596 1.665 ( -1.916 0.000 -17.013) 17.120 1.677 ( -3.695 0.000 -17.386) 17.774 2.059 ( -0.479 0.000 0.390) 0.618 2.197 ( 5.749 -0.000 3.735) 6.856 2.270 ( -1.656 0.000 2.489) 2.989 2.394 ( -6.403 0.000 0.611) 6.432 2.714 ( 4.856 -0.000 9.119) 10.332 2.854 ( 3.107 -0.000 -0.602) 3.164 2.892 ( -1.451 0.000 0.270) 1.476 3.028 ( 0.852 -0.000 8.055) 8.100 3.066 ( -4.017 0.000 12.974) 13.582 3.365 ( -7.319 0.000 -18.562) 19.953 3.550 ( 8.797 -0.000 -1.876) 8.995 3.862 ( 3.232 -0.000 9.481) 10.016 3.947 ( -6.097 0.000 7.821) 9.917 4.107 ( 2.872 -0.000 -3.494) 4.523 4.462 ( 0.597 -0.000 -0.954) 1.125 5.013 ( -0.284 0.000 0.963) 1.004 5.021 ( -1.422 0.000 0.857) 1.660 5.231 ( 2.231 -0.000 -6.223) 6.611 5.248 ( 0.068 0.000 -6.203) 6.204 5.514 ( -0.225 0.000 -7.435) 7.438 5.578 ( 5.363 -0.000 -5.023) 7.348 5.642 ( 1.759 -0.000 -1.061) 2.054 5.754 ( -6.141 0.000 -4.149) 7.412 6.110 ( -1.585 0.000 -9.593) 9.723 6.459 ( 8.592 -0.000 0.829) 8.632 6.531 ( 1.117 -0.000 7.308) 7.393 6.553 ( 1.015 -0.000 -1.120) 1.512 6.821 ( -10.553 0.000 3.403) 11.088 7.004 ( -2.552 0.000 4.882) 5.509 7.095 ( -3.470 0.000 4.094) 5.367 7.351 ( -1.043 0.000 2.230) 2.462 7.613 ( -1.860 0.000 -1.519) 2.401 7.618 ( -2.643 0.000 -1.275) 2.935 8.000 ( 2.282 -0.000 -1.272) 2.612 8.128 ( 4.077 -0.000 -0.193) 4.082 8.489 ( 3.300 -0.000 1.816) 3.767 8.541 ( -2.888 0.000 1.206) 3.130 8.711 ( 1.134 -0.000 1.052) 1.547 8.797 ( -0.326 0.000 3.070) 3.087======================= Grid point 196 (54/59) =======================q-point: (-0.25 -0.25 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 59Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.364 ( 0.000 0.000 -20.626) 20.626 1.364 ( 0.000 0.000 -20.626) 20.626 1.587 ( -0.000 -0.000 3.438) 3.438 1.994 ( 0.000 0.000 -9.201) 9.201 2.293 ( -0.000 -0.000 1.986) 1.986 2.293 ( -0.000 -0.000 1.986) 1.986 2.325 ( 0.000 0.000 -1.633) 1.633 2.820 ( 0.000 0.000 -5.033) 5.033 2.820 ( 0.000 0.000 -5.033) 5.033 2.936 ( -0.000 -0.000 11.730) 11.730 3.035 ( 0.000 0.000 -16.143) 16.143 3.226 ( -0.000 -0.000 13.029) 13.029 3.226 ( -0.000 -0.000 13.029) 13.029 3.526 ( 0.000 0.000 -7.646) 7.646 4.044 ( 0.000 0.000 -5.074) 5.074 4.056 ( -0.000 -0.000 10.583) 10.583 4.056 ( -0.000 -0.000 10.583) 10.583 4.421 ( 0.000 0.000 -5.269) 5.269 5.028 ( -0.000 -0.000 1.066) 1.066 5.028 ( -0.000 -0.000 1.066) 1.066 5.183 ( 0.000 0.000 -2.110) 2.110 5.183 ( 0.000 0.000 -2.110) 2.110 5.435 ( 0.000 0.000 -2.412) 2.412 5.553 ( 0.000 0.000 -7.364) 7.364 5.646 ( 0.000 0.000 -0.440) 0.440 5.646 ( 0.000 0.000 -0.440) 0.440 5.918 ( 0.000 0.000 -12.905) 12.905 6.557 ( 0.000 0.000 -0.293) 0.293 6.557 ( 0.000 0.000 -0.293) 0.293 6.639 ( -0.000 -0.000 7.254) 7.254 6.759 ( -0.000 -0.000 0.591) 0.591 7.113 ( -0.000 -0.000 14.247) 14.247 7.127 ( -0.000 -0.000 1.968) 1.968 7.379 ( -0.000 -0.000 2.525) 2.525 7.538 ( 0.000 0.000 -6.247) 6.247 7.538 ( 0.000 0.000 -6.247) 6.247 7.985 ( 0.000 0.000 -2.763) 2.763 8.157 ( 0.000 0.000 -0.520) 0.520 8.554 ( -0.000 -0.000 3.154) 3.154 8.554 ( -0.000 -0.000 3.154) 3.154 8.720 ( -0.000 -0.000 0.663) 0.663 8.850 ( -0.000 -0.000 2.464) 2.464======================= Grid point 240 (55/59) =======================q-point: (-0.38 0.38 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 94Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.645 ( 9.658 -0.000 0.000) 9.658 1.820 ( -0.245 0.000 -0.000) 0.245 1.865 ( 14.189 -0.000 0.000) 14.189 2.193 ( -4.060 0.000 -0.000) 4.060 2.253 ( 0.054 -0.000 0.000) 0.054 2.286 ( -1.939 0.000 -0.000) 1.939 2.350 ( -1.604 0.000 -0.000) 1.604 2.449 ( -3.411 0.000 -0.000) 3.411 2.588 ( -10.382 0.000 -0.000) 10.382 2.615 ( -8.025 0.000 -0.000) 8.025 2.918 ( 9.229 -0.000 0.000) 9.229 3.201 ( -5.371 0.000 -0.000) 5.371 3.274 ( 13.745 -0.000 0.000) 13.745 3.601 ( -3.165 0.000 -0.000) 3.165 3.879 ( 2.817 -0.000 0.000) 2.817 3.883 ( -6.289 0.000 -0.000) 6.289 4.118 ( 9.046 -0.000 0.000) 9.046 4.419 ( -3.647 0.000 -0.000) 3.647 5.017 ( -1.264 0.000 -0.000) 1.264 5.043 ( -2.972 0.000 -0.000) 2.972 5.414 ( 1.723 -0.000 0.000) 1.723 5.503 ( -2.747 0.000 -0.000) 2.747 5.578 ( 5.774 -0.000 0.000) 5.774 5.678 ( 0.336 -0.000 0.000) 0.336 5.927 ( 3.192 -0.000 0.000) 3.192 5.946 ( 2.381 -0.000 0.000) 2.381 6.148 ( 2.310 -0.000 0.000) 2.310 6.208 ( -2.710 0.000 -0.000) 2.710 6.447 ( 7.304 -0.000 0.000) 7.304 6.653 ( -2.128 0.000 -0.000) 2.128 6.959 ( -1.429 0.000 -0.000) 1.429 6.978 ( -5.223 0.000 -0.000) 5.223 7.118 ( -8.834 0.000 -0.000) 8.834 7.218 ( -7.833 0.000 -0.000) 7.833 7.518 ( -0.094 0.000 -0.000) 0.094 7.588 ( -4.376 0.000 -0.000) 4.376 7.956 ( 7.469 -0.000 0.000) 7.469 8.043 ( 3.616 -0.000 0.000) 3.616 8.409 ( 3.774 -0.000 0.000) 3.774 8.570 ( 6.605 -0.000 0.000) 6.605 8.623 ( -5.051 0.000 -0.000) 5.051 8.854 ( -6.722 0.000 -0.000) 6.722======================= Grid point 247 (56/59) =======================q-point: ( 0.50 -0.50 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 82Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.767 ( 3.243 2.334 0.000) 3.996 1.767 ( 2.334 3.243 0.000) 3.996 2.080 ( 6.660 -4.729 0.000) 8.168 2.080 ( -4.729 6.660 -0.000) 8.168 2.267 ( -0.406 -0.822 0.000) 0.917 2.267 ( -0.822 -0.406 0.000) 0.917 2.365 ( 0.481 -1.745 0.000) 1.810 2.365 ( -1.745 0.481 0.000) 1.810 2.530 ( -5.283 -5.570 0.000) 7.677 2.530 ( -5.570 -5.283 0.000) 7.677 3.074 ( 6.925 -1.231 0.000) 7.034 3.074 ( -1.231 6.925 0.000) 7.034 3.483 ( 7.146 -0.019 0.000) 7.146 3.483 ( -0.019 7.146 0.000) 7.146 3.850 ( -4.558 -4.909 0.000) 6.698 3.850 ( -4.909 -4.558 0.000) 6.698 4.304 ( 5.093 0.848 0.000) 5.163 4.304 ( 0.848 5.093 0.000) 5.163 5.014 ( -1.205 -1.485 -0.000) 1.913 5.014 ( -1.485 -1.205 -0.000) 1.913 5.453 ( 1.567 -1.626 0.000) 2.258 5.453 ( -1.626 1.567 -0.000) 2.258 5.652 ( 2.663 0.472 0.000) 2.704 5.652 ( 0.472 2.663 0.000) 2.704 5.960 ( 1.281 1.260 0.000) 1.796 5.960 ( 1.260 1.281 0.000) 1.796 6.173 ( -0.094 -0.180 0.000) 0.203 6.173 ( -0.180 -0.094 0.000) 0.203 6.580 ( 5.548 -2.943 0.000) 6.280 6.580 ( -2.943 5.548 -0.000) 6.280 6.927 ( -2.100 -3.017 -0.000) 3.676 6.927 ( -3.017 -2.100 -0.000) 3.676 7.111 ( -4.188 -4.988 -0.000) 6.513 7.111 ( -4.988 -4.188 -0.000) 6.513 7.536 ( 0.033 -2.345 0.000) 2.345 7.536 ( -2.345 0.033 -0.000) 2.345 8.044 ( 3.615 2.636 0.000) 4.474 8.044 ( 2.636 3.615 0.000) 4.474 8.483 ( 6.143 -0.339 0.000) 6.152 8.483 ( -0.339 6.143 -0.000) 6.152 8.739 ( 1.445 -7.649 0.000) 7.784 8.739 ( -7.649 1.445 -0.000) 7.784======================= Grid point 249 (57/59) =======================q-point: (-0.38 -0.50 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.676 ( 2.481 -0.000 -6.686) 7.131 1.904 ( 3.533 -0.000 6.659) 7.538 2.035 ( 6.087 -0.000 -2.070) 6.430 2.084 ( -1.932 0.000 -7.709) 7.947 2.166 ( 0.771 -0.000 -6.940) 6.983 2.217 ( -3.289 0.000 -0.852) 3.398 2.387 ( -5.139 0.000 -0.499) 5.163 2.453 ( 0.560 -0.000 7.601) 7.621 2.534 ( -1.809 0.000 10.859) 11.008 2.599 ( -7.144 0.000 10.883) 13.018 3.035 ( 7.310 -0.000 -2.677) 7.785 3.111 ( -2.228 0.000 -3.888) 4.481 3.488 ( 11.759 -0.000 3.448) 12.254 3.615 ( -0.314 0.000 5.328) 5.337 3.742 ( -6.057 0.000 -5.928) 8.475 3.830 ( -8.086 0.000 1.181) 8.172 4.239 ( 6.725 -0.000 -4.462) 8.070 4.408 ( 0.112 -0.000 3.429) 3.431 5.001 ( -0.804 0.000 0.103) 0.811 5.008 ( -1.753 0.000 0.156) 1.760 5.409 ( 1.618 -0.000 -4.047) 4.358 5.433 ( -1.375 0.000 -4.413) 4.622 5.646 ( 3.622 -0.000 -0.614) 3.674 5.671 ( 0.608 -0.000 -1.109) 1.265 5.847 ( 0.708 -0.000 -11.133) 11.155 5.938 ( -0.998 0.000 -6.566) 6.642 6.162 ( 1.398 -0.000 2.467) 2.836 6.283 ( -0.227 0.000 8.569) 8.572 6.532 ( 7.585 -0.000 -2.913) 8.125 6.617 ( -1.854 0.000 -1.394) 2.320 6.862 ( -4.812 0.000 -6.006) 7.696 6.933 ( -1.624 0.000 1.952) 2.539 6.990 ( -7.622 0.000 0.060) 7.622 7.207 ( -2.976 0.000 7.805) 8.353 7.547 ( -0.277 0.000 3.521) 3.532 7.563 ( -2.341 0.000 3.144) 3.920 8.035 ( 3.910 -0.000 -1.546) 4.205 8.104 ( 3.147 -0.000 1.847) 3.649 8.474 ( 4.599 -0.000 -0.174) 4.603 8.548 ( -3.614 0.000 -0.902) 3.725 8.665 ( 4.168 -0.000 1.317) 4.371 8.753 ( -5.991 0.000 0.125) 5.992======================= Grid point 257 (58/59) =======================q-point: (-0.38 -0.38 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 56Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.603 ( 0.000 0.000 -4.577) 4.577 1.893 ( 0.000 0.000 -14.980) 14.980 1.893 ( 0.000 0.000 -14.980) 14.980 2.028 ( -0.000 -0.000 4.434) 4.434 2.212 ( -0.000 -0.000 3.081) 3.081 2.212 ( -0.000 -0.000 3.081) 3.081 2.314 ( 0.000 0.000 -0.087) 0.087 2.606 ( -0.000 -0.000 9.725) 9.725 2.728 ( -0.000 -0.000 14.700) 14.700 2.728 ( -0.000 -0.000 14.700) 14.700 3.031 ( 0.000 0.000 -4.433) 4.433 3.031 ( 0.000 0.000 -4.433) 4.433 3.547 ( 0.000 0.000 -13.287) 13.287 3.695 ( 0.000 0.000 -3.516) 3.516 3.733 ( -0.000 -0.000 9.714) 9.714 3.733 ( -0.000 -0.000 9.714) 9.714 4.200 ( 0.000 0.000 -5.460) 5.460 4.465 ( -0.000 -0.000 1.972) 1.972 5.000 ( -0.000 -0.000 0.484) 0.484 5.000 ( -0.000 -0.000 0.484) 0.484 5.344 ( 0.000 0.000 -6.303) 6.303 5.344 ( 0.000 0.000 -6.303) 6.303 5.665 ( 0.000 0.000 -12.339) 12.339 5.667 ( 0.000 0.000 -0.696) 0.696 5.667 ( 0.000 0.000 -0.696) 0.696 5.798 ( 0.000 0.000 -9.057) 9.057 6.194 ( 0.000 0.000 -1.839) 1.839 6.409 ( -0.000 -0.000 8.537) 8.537 6.578 ( 0.000 0.000 -1.454) 1.454 6.578 ( 0.000 0.000 -1.454) 1.454 6.702 ( 0.000 0.000 -4.573) 4.573 6.940 ( -0.000 -0.000 1.631) 1.631 6.994 ( -0.000 -0.000 5.719) 5.719 7.287 ( -0.000 -0.000 5.223) 5.223 7.593 ( -0.000 -0.000 2.423) 2.423 7.593 ( -0.000 -0.000 2.423) 2.423 8.038 ( 0.000 0.000 -1.457) 1.457 8.155 ( -0.000 -0.000 1.000) 1.000 8.509 ( 0.000 0.000 -0.315) 0.315 8.509 ( 0.000 0.000 -0.315) 0.315 8.705 ( -0.000 -0.000 0.568) 0.568 8.738 ( -0.000 -0.000 3.709) 3.709======================= Grid point 318 (59/59) =======================q-point: (-0.50 -0.50 0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 8.55e-05 8.55e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 39Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.813 ( 0.000 0.000 -8.622) 8.622 1.813 ( -0.000 -0.000 8.622) 8.622 2.098 ( -0.000 -0.000 0.000) 0.000 2.098 ( -0.000 -0.000 0.000) 0.000 2.265 ( -0.000 -0.000 0.000) 0.000 2.265 ( -0.000 -0.000 0.000) 0.000 2.391 ( 0.000 0.000 -4.995) 4.995 2.391 ( -0.000 -0.000 4.995) 4.995 2.395 ( -0.000 -0.000 0.000) 0.000 2.395 ( -0.000 -0.000 0.000) 0.000 3.124 ( -0.000 -0.000 0.000) 0.000 3.124 ( -0.000 -0.000 0.000) 0.000 3.568 ( -0.000 -0.000 0.000) 0.000 3.568 ( -0.000 -0.000 0.000) 0.000 3.737 ( 0.000 0.000 -1.099) 1.099 3.737 ( -0.000 -0.000 1.099) 1.099 4.355 ( 0.000 0.000 -4.881) 4.881 4.355 ( -0.000 -0.000 4.881) 4.881 4.994 ( -0.000 -0.000 0.000) 0.000 4.994 ( -0.000 -0.000 0.000) 0.000 5.451 ( -0.000 -0.000 0.000) 0.000 5.451 ( -0.000 -0.000 0.000) 0.000 5.679 ( -0.000 -0.000 0.000) 0.000 5.679 ( -0.000 -0.000 0.000) 0.000 5.982 ( 0.000 0.000 -3.814) 3.814 5.982 ( -0.000 -0.000 3.814) 3.814 6.167 ( 0.000 0.000 -4.787) 4.787 6.167 ( -0.000 -0.000 4.787) 4.787 6.615 ( -0.000 -0.000 0.000) 0.000 6.615 ( -0.000 -0.000 0.000) 0.000 6.873 ( 0.000 0.000 -1.939) 1.939 6.873 ( -0.000 -0.000 1.939) 1.939 7.042 ( 0.000 0.000 -10.485) 10.485 7.042 ( -0.000 -0.000 10.485) 10.485 7.518 ( -0.000 -0.000 0.000) 0.000 7.518 ( -0.000 -0.000 0.000) 0.000 8.096 ( 0.000 0.000 -2.490) 2.490 8.096 ( -0.000 -0.000 2.490) 2.490 8.526 ( -0.000 -0.000 0.000) 0.000 8.526 ( -0.000 -0.000 0.000) 0.000 8.688 ( 0.000 0.000 -0.111) 0.111 8.688 ( -0.000 -0.000 0.111) 0.111=================== End of collection of collisions ===================----------- Thermal conductivity (W/m-k) with tetrahedron method -----------# T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/21504 10.0 803.549 803.549 834.785 -0.000 0.000 -0.000 3/21504 20.0 145.238 145.238 131.494 -0.000 0.000 -0.000 3/21504 30.0 59.952 59.952 56.068 -0.000 0.000 -0.000 3/21504 40.0 33.164 33.164 31.590 -0.000 0.000 -0.000 3/21504 50.0 21.318 21.318 20.470 -0.000 0.000 -0.000 3/21504 60.0 15.105 15.105 14.556 -0.000 0.000 -0.000 3/21504 70.0 11.468 11.468 11.073 -0.000 0.000 -0.000 3/21504 80.0 9.158 9.158 8.854 -0.000 0.000 -0.000 3/21504 90.0 7.593 7.593 7.349 -0.000 0.000 -0.000 3/21504 100.0 6.477 6.477 6.275 -0.000 0.000 -0.000 3/21504 110.0 5.647 5.647 5.474 -0.000 0.000 -0.000 3/21504 120.0 5.008 5.008 4.858 -0.000 0.000 -0.000 3/21504 130.0 4.501 4.501 4.369 -0.000 0.000 -0.000 3/21504 140.0 4.091 4.091 3.972 -0.000 0.000 -0.000 3/21504 150.0 3.751 3.751 3.644 -0.000 0.000 -0.000 3/21504 160.0 3.466 3.466 3.368 -0.000 0.000 -0.000 3/21504 170.0 3.222 3.222 3.132 -0.000 0.000 -0.000 3/21504 180.0 3.012 3.012 2.928 -0.000 0.000 -0.000 3/21504 190.0 2.828 2.828 2.750 -0.000 0.000 -0.000 3/21504 200.0 2.667 2.667 2.594 -0.000 0.000 -0.000 3/21504 210.0 2.523 2.523 2.454 -0.000 0.000 -0.000 3/21504 220.0 2.395 2.395 2.330 -0.000 0.000 -0.000 3/21504 230.0 2.280 2.280 2.218 -0.000 0.000 -0.000 3/21504 240.0 2.175 2.175 2.117 -0.000 0.000 -0.000 3/21504 250.0 2.080 2.080 2.024 -0.000 0.000 -0.000 3/21504 260.0 1.993 1.993 1.940 -0.000 0.000 -0.000 3/21504 270.0 1.914 1.914 1.863 -0.000 0.000 -0.000 3/21504 280.0 1.840 1.840 1.791 -0.000 0.000 -0.000 3/21504 290.0 1.773 1.773 1.726 -0.000 0.000 -0.000 3/21504 300.0 1.710 1.710 1.664 -0.000 0.000 -0.000 3/21504 310.0 1.651 1.651 1.608 -0.000 0.000 -0.000 3/21504 320.0 1.597 1.597 1.555 -0.000 0.000 -0.000 3/21504 330.0 1.546 1.546 1.505 -0.000 0.000 -0.000 3/21504 340.0 1.498 1.498 1.459 -0.000 0.000 -0.000 3/21504 350.0 1.453 1.453 1.415 -0.000 0.000 -0.000 3/21504 360.0 1.411 1.411 1.374 -0.000 0.000 -0.000 3/21504 370.0 1.371 1.371 1.336 -0.000 0.000 -0.000 3/21504 380.0 1.334 1.334 1.299 -0.000 0.000 -0.000 3/21504 390.0 1.298 1.298 1.265 -0.000 0.000 -0.000 3/21504 400.0 1.265 1.265 1.232 -0.000 0.000 -0.000 3/21504 410.0 1.233 1.233 1.201 -0.000 0.000 -0.000 3/21504 420.0 1.203 1.203 1.171 -0.000 0.000 -0.000 3/21504 430.0 1.174 1.174 1.143 -0.000 0.000 -0.000 3/21504 440.0 1.146 1.146 1.117 -0.000 0.000 -0.000 3/21504 450.0 1.120 1.120 1.091 -0.000 0.000 -0.000 3/21504 460.0 1.095 1.095 1.067 -0.000 0.000 -0.000 3/21504 470.0 1.071 1.071 1.044 -0.000 0.000 -0.000 3/21504 480.0 1.048 1.048 1.021 -0.000 0.000 -0.000 3/21504 490.0 1.027 1.027 1.000 -0.000 0.000 -0.000 3/21504 500.0 1.006 1.006 0.980 -0.000 0.000 -0.000 3/21504 510.0 0.985 0.985 0.960 -0.000 0.000 -0.000 3/21504 520.0 0.966 0.966 0.941 -0.000 0.000 -0.000 3/21504 530.0 0.948 0.948 0.923 -0.000 0.000 -0.000 3/21504 540.0 0.930 0.930 0.906 -0.000 0.000 -0.000 3/21504 550.0 0.912 0.912 0.889 -0.000 0.000 -0.000 3/21504 560.0 0.896 0.896 0.873 -0.000 0.000 -0.000 3/21504 570.0 0.880 0.880 0.857 -0.000 0.000 -0.000 3/21504 580.0 0.864 0.864 0.842 -0.000 0.000 -0.000 3/21504 590.0 0.850 0.850 0.828 -0.000 0.000 -0.000 3/21504 600.0 0.835 0.835 0.814 -0.000 0.000 -0.000 3/21504 610.0 0.821 0.821 0.800 -0.000 0.000 -0.000 3/21504 620.0 0.808 0.808 0.787 -0.000 0.000 -0.000 3/21504 630.0 0.795 0.795 0.775 -0.000 0.000 -0.000 3/21504 640.0 0.782 0.782 0.762 -0.000 0.000 -0.000 3/21504 650.0 0.770 0.770 0.750 -0.000 0.000 -0.000 3/21504 660.0 0.758 0.758 0.739 -0.000 0.000 -0.000 3/21504 670.0 0.747 0.747 0.728 -0.000 0.000 -0.000 3/21504 680.0 0.736 0.736 0.717 -0.000 0.000 -0.000 3/21504 690.0 0.725 0.725 0.706 -0.000 0.000 -0.000 3/21504 700.0 0.714 0.714 0.696 -0.000 0.000 -0.000 3/21504 710.0 0.704 0.704 0.686 -0.000 0.000 -0.000 3/21504 720.0 0.694 0.694 0.677 -0.000 0.000 -0.000 3/21504 730.0 0.685 0.685 0.667 -0.000 0.000 -0.000 3/21504 740.0 0.675 0.675 0.658 -0.000 0.000 -0.000 3/21504 750.0 0.666 0.666 0.649 -0.000 0.000 -0.000 3/21504 760.0 0.658 0.658 0.641 -0.000 0.000 -0.000 3/21504 770.0 0.649 0.649 0.632 -0.000 0.000 -0.000 3/21504 780.0 0.641 0.641 0.624 -0.000 0.000 -0.000 3/21504 790.0 0.632 0.632 0.616 -0.000 0.000 -0.000 3/21504 800.0 0.624 0.624 0.608 -0.000 0.000 -0.000 3/21504 810.0 0.617 0.617 0.601 -0.000 0.000 -0.000 3/21504 820.0 0.609 0.609 0.594 -0.000 0.000 -0.000 3/21504 830.0 0.602 0.602 0.586 -0.000 0.000 -0.000 3/21504 840.0 0.594 0.594 0.579 -0.000 0.000 -0.000 3/21504 850.0 0.587 0.587 0.572 -0.000 0.000 -0.000 3/21504 860.0 0.581 0.581 0.566 -0.000 0.000 -0.000 3/21504 870.0 0.574 0.574 0.559 -0.000 0.000 -0.000 3/21504 880.0 0.567 0.567 0.553 -0.000 0.000 -0.000 3/21504 890.0 0.561 0.561 0.547 -0.000 0.000 -0.000 3/21504 900.0 0.555 0.555 0.540 -0.000 0.000 -0.000 3/21504 910.0 0.548 0.548 0.534 -0.000 0.000 -0.000 3/21504 920.0 0.542 0.542 0.529 -0.000 0.000 -0.000 3/21504 930.0 0.537 0.537 0.523 -0.000 0.000 -0.000 3/21504 940.0 0.531 0.531 0.517 -0.000 0.000 -0.000 3/21504 950.0 0.525 0.525 0.512 -0.000 0.000 -0.000 3/21504 960.0 0.520 0.520 0.506 -0.000 0.000 -0.000 3/21504 970.0 0.514 0.514 0.501 -0.000 0.000 -0.000 3/21504 980.0 0.509 0.509 0.496 -0.000 0.000 -0.000 3/21504 990.0 0.504 0.504 0.491 -0.000 0.000 -0.000 3/21504 1000.0 0.499 0.499 0.486 -0.000 0.000 -0.000 3/21504Thermal conductivity related properties were written into "kappa-m888.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 21:40:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|