# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/f7703c22-3b1d-4373-8175-12a5ef5ae200/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 TlPt2S3 / P-3m1 (164) / materials id 9272](https://mdr.nims.go.jp/datasets/62ad1ecc-2477-4453-8685-7545aac7ee82) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-07 23:16:19]-------------------------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 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P-3m1 (164)Number of symmetry operations in supercell: 144------------------------------ primitive cell ------------------------------Lattice vectors: a 7.130073279426416 0.000000000000000 0.000000000000000 b -3.565036639713208 6.174824590827898 0.000000000000000 c 0.000000000000000 0.000000000000000 5.649286149999999Atomic positions (fractional): *1 S 0.83019246544096 0.66038493088193 0.20367371614990 32.065 2 S 0.33961506911807 0.16980753455904 0.20367371614990 32.065 3 S 0.83019246544096 0.16980753455904 0.20367371614990 32.065 4 S 0.16980753455904 0.83019246544096 0.79632628385010 32.065 5 S 0.16980753455904 0.33961506911807 0.79632628385010 32.065 6 S 0.66038493088193 0.83019246544096 0.79632628385010 32.065 *7 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 *8 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 9 Pt 0.00000000000000 0.50000000000000 0.00000000000000 195.084 10 Pt 0.50000000000000 0.00000000000000 0.00000000000000 195.084 *11 Tl 0.66666666666667 0.33333333333333 0.62139619591155 204.383 12 Tl 0.33333333333333 0.66666666666667 0.37860380408845 204.383-------------------------------- unit cell ---------------------------------Lattice vectors: a 7.130073279426416 0.000000000000000 0.000000000000000 b -3.565036639713208 6.174824590827898 0.000000000000000 c 0.000000000000000 0.000000000000000 5.649286149999999Atomic positions (fractional): *1 S 0.83019246544096 0.66038493088193 0.20367371614990 32.065 > 1 2 S 0.33961506911807 0.16980753455904 0.20367371614990 32.065 > 2 3 S 0.83019246544096 0.16980753455904 0.20367371614990 32.065 > 3 4 S 0.16980753455904 0.83019246544096 0.79632628385010 32.065 > 4 5 S 0.16980753455904 0.33961506911807 0.79632628385010 32.065 > 5 6 S 0.66038493088193 0.83019246544096 0.79632628385010 32.065 > 6 *7 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 7 *8 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 8 9 Pt 0.00000000000000 0.50000000000000 0.00000000000000 195.084 > 9 10 Pt 0.50000000000000 0.00000000000000 0.00000000000000 195.084 > 10 *11 Tl 0.66666666666667 0.33333333333333 0.62139619591155 204.383 > 11 12 Tl 0.33333333333333 0.66666666666667 0.37860380408845 204.383 > 12-------------------------------- super cell --------------------------------Lattice vectors: a 14.260146558852831 0.000000000000000 0.000000000000000 b -7.130073279426416 12.349649181655796 0.000000000000000 c 0.000000000000000 0.000000000000000 16.947858449999998Atomic positions (fractional): *1 S 0.41509623272048 0.33019246544096 0.06789123871663 32.065 > 1 2 S 0.91509623272048 0.33019246544096 0.06789123871663 32.065 > 1 3 S 0.41509623272048 0.83019246544096 0.06789123871663 32.065 > 1 4 S 0.91509623272048 0.83019246544096 0.06789123871663 32.065 > 1 5 S 0.41509623272048 0.33019246544096 0.40122457204997 32.065 > 1 6 S 0.91509623272048 0.33019246544096 0.40122457204997 32.065 > 1 7 S 0.41509623272048 0.83019246544096 0.40122457204997 32.065 > 1 8 S 0.91509623272048 0.83019246544096 0.40122457204997 32.065 > 1 9 S 0.41509623272048 0.33019246544096 0.73455790538330 32.065 > 1 10 S 0.91509623272048 0.33019246544096 0.73455790538330 32.065 > 1 11 S 0.41509623272048 0.83019246544096 0.73455790538330 32.065 > 1 12 S 0.91509623272048 0.83019246544096 0.73455790538330 32.065 > 1 13 S 0.16980753455904 0.08490376727952 0.06789123871663 32.065 > 2 14 S 0.66980753455904 0.08490376727952 0.06789123871663 32.065 > 2 15 S 0.16980753455904 0.58490376727952 0.06789123871663 32.065 > 2 16 S 0.66980753455904 0.58490376727952 0.06789123871663 32.065 > 2 17 S 0.16980753455904 0.08490376727952 0.40122457204997 32.065 > 2 18 S 0.66980753455904 0.08490376727952 0.40122457204997 32.065 > 2 19 S 0.16980753455904 0.58490376727952 0.40122457204997 32.065 > 2 20 S 0.66980753455904 0.58490376727952 0.40122457204997 32.065 > 2 21 S 0.16980753455904 0.08490376727952 0.73455790538330 32.065 > 2 22 S 0.66980753455904 0.08490376727952 0.73455790538330 32.065 > 2 23 S 0.16980753455904 0.58490376727952 0.73455790538330 32.065 > 2 24 S 0.66980753455904 0.58490376727952 0.73455790538330 32.065 > 2 25 S 0.41509623272048 0.08490376727952 0.06789123871663 32.065 > 3 26 S 0.91509623272048 0.08490376727952 0.06789123871663 32.065 > 3 27 S 0.41509623272048 0.58490376727952 0.06789123871663 32.065 > 3 28 S 0.91509623272048 0.58490376727952 0.06789123871663 32.065 > 3 29 S 0.41509623272048 0.08490376727952 0.40122457204997 32.065 > 3 30 S 0.91509623272048 0.08490376727952 0.40122457204997 32.065 > 3 31 S 0.41509623272048 0.58490376727952 0.40122457204997 32.065 > 3 32 S 0.91509623272048 0.58490376727952 0.40122457204997 32.065 > 3 33 S 0.41509623272048 0.08490376727952 0.73455790538330 32.065 > 3 34 S 0.91509623272048 0.08490376727952 0.73455790538330 32.065 > 3 35 S 0.41509623272048 0.58490376727952 0.73455790538330 32.065 > 3 36 S 0.91509623272048 0.58490376727952 0.73455790538330 32.065 > 3 37 S 0.08490376727952 0.41509623272048 0.26544209461670 32.065 > 4 38 S 0.58490376727952 0.41509623272048 0.26544209461670 32.065 > 4 39 S 0.08490376727952 0.91509623272048 0.26544209461670 32.065 > 4 40 S 0.58490376727952 0.91509623272048 0.26544209461670 32.065 > 4 41 S 0.08490376727952 0.41509623272048 0.59877542795003 32.065 > 4 42 S 0.58490376727952 0.41509623272048 0.59877542795003 32.065 > 4 43 S 0.08490376727952 0.91509623272048 0.59877542795003 32.065 > 4 44 S 0.58490376727952 0.91509623272048 0.59877542795003 32.065 > 4 45 S 0.08490376727952 0.41509623272048 0.93210876128337 32.065 > 4 46 S 0.58490376727952 0.41509623272048 0.93210876128337 32.065 > 4 47 S 0.08490376727952 0.91509623272048 0.93210876128337 32.065 > 4 48 S 0.58490376727952 0.91509623272048 0.93210876128337 32.065 > 4 49 S 0.08490376727952 0.16980753455904 0.26544209461670 32.065 > 5 50 S 0.58490376727952 0.16980753455904 0.26544209461670 32.065 > 5 51 S 0.08490376727952 0.66980753455904 0.26544209461670 32.065 > 5 52 S 0.58490376727952 0.66980753455904 0.26544209461670 32.065 > 5 53 S 0.08490376727952 0.16980753455904 0.59877542795003 32.065 > 5 54 S 0.58490376727952 0.16980753455904 0.59877542795003 32.065 > 5 55 S 0.08490376727952 0.66980753455904 0.59877542795003 32.065 > 5 56 S 0.58490376727952 0.66980753455904 0.59877542795003 32.065 > 5 57 S 0.08490376727952 0.16980753455904 0.93210876128337 32.065 > 5 58 S 0.58490376727952 0.16980753455904 0.93210876128337 32.065 > 5 59 S 0.08490376727952 0.66980753455904 0.93210876128337 32.065 > 5 60 S 0.58490376727952 0.66980753455904 0.93210876128337 32.065 > 5 61 S 0.33019246544096 0.41509623272048 0.26544209461670 32.065 > 6 62 S 0.83019246544096 0.41509623272048 0.26544209461670 32.065 > 6 63 S 0.33019246544096 0.91509623272048 0.26544209461670 32.065 > 6 64 S 0.83019246544096 0.91509623272048 0.26544209461670 32.065 > 6 65 S 0.33019246544096 0.41509623272048 0.59877542795003 32.065 > 6 66 S 0.83019246544096 0.41509623272048 0.59877542795003 32.065 > 6 67 S 0.33019246544096 0.91509623272048 0.59877542795003 32.065 > 6 68 S 0.83019246544096 0.91509623272048 0.59877542795003 32.065 > 6 69 S 0.33019246544096 0.41509623272048 0.93210876128337 32.065 > 6 70 S 0.83019246544096 0.41509623272048 0.93210876128337 32.065 > 6 71 S 0.33019246544096 0.91509623272048 0.93210876128337 32.065 > 6 72 S 0.83019246544096 0.91509623272048 0.93210876128337 32.065 > 6 *73 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 7 74 Pt 0.50000000000000 0.00000000000000 0.00000000000000 195.084 > 7 75 Pt 0.00000000000000 0.50000000000000 0.00000000000000 195.084 > 7 76 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 7 77 Pt 0.00000000000000 0.00000000000000 0.33333333333333 195.084 > 7 78 Pt 0.50000000000000 0.00000000000000 0.33333333333333 195.084 > 7 79 Pt 0.00000000000000 0.50000000000000 0.33333333333333 195.084 > 7 80 Pt 0.50000000000000 0.50000000000000 0.33333333333333 195.084 > 7 81 Pt 0.00000000000000 0.00000000000000 0.66666666666667 195.084 > 7 82 Pt 0.50000000000000 0.00000000000000 0.66666666666667 195.084 > 7 83 Pt 0.00000000000000 0.50000000000000 0.66666666666667 195.084 > 7 84 Pt 0.50000000000000 0.50000000000000 0.66666666666667 195.084 > 7 *85 Pt 0.25000000000000 0.25000000000000 0.00000000000000 195.084 > 8 86 Pt 0.75000000000000 0.25000000000000 0.00000000000000 195.084 > 8 87 Pt 0.25000000000000 0.75000000000000 0.00000000000000 195.084 > 8 88 Pt 0.75000000000000 0.75000000000000 0.00000000000000 195.084 > 8 89 Pt 0.25000000000000 0.25000000000000 0.33333333333333 195.084 > 8 90 Pt 0.75000000000000 0.25000000000000 0.33333333333333 195.084 > 8 91 Pt 0.25000000000000 0.75000000000000 0.33333333333333 195.084 > 8 92 Pt 0.75000000000000 0.75000000000000 0.33333333333333 195.084 > 8 93 Pt 0.25000000000000 0.25000000000000 0.66666666666667 195.084 > 8 94 Pt 0.75000000000000 0.25000000000000 0.66666666666667 195.084 > 8 95 Pt 0.25000000000000 0.75000000000000 0.66666666666667 195.084 > 8 96 Pt 0.75000000000000 0.75000000000000 0.66666666666667 195.084 > 8 97 Pt 0.00000000000000 0.25000000000000 0.00000000000000 195.084 > 9 98 Pt 0.50000000000000 0.25000000000000 0.00000000000000 195.084 > 9 99 Pt 0.00000000000000 0.75000000000000 0.00000000000000 195.084 > 9 100 Pt 0.50000000000000 0.75000000000000 0.00000000000000 195.084 > 9 101 Pt 0.00000000000000 0.25000000000000 0.33333333333333 195.084 > 9 102 Pt 0.50000000000000 0.25000000000000 0.33333333333333 195.084 > 9 103 Pt 0.00000000000000 0.75000000000000 0.33333333333333 195.084 > 9 104 Pt 0.50000000000000 0.75000000000000 0.33333333333333 195.084 > 9 105 Pt 0.00000000000000 0.25000000000000 0.66666666666667 195.084 > 9 106 Pt 0.50000000000000 0.25000000000000 0.66666666666667 195.084 > 9 107 Pt 0.00000000000000 0.75000000000000 0.66666666666667 195.084 > 9 108 Pt 0.50000000000000 0.75000000000000 0.66666666666667 195.084 > 9 109 Pt 0.25000000000000 0.00000000000000 0.00000000000000 195.084 > 10 110 Pt 0.75000000000000 0.00000000000000 0.00000000000000 195.084 > 10 111 Pt 0.25000000000000 0.50000000000000 0.00000000000000 195.084 > 10 112 Pt 0.75000000000000 0.50000000000000 0.00000000000000 195.084 > 10 113 Pt 0.25000000000000 0.00000000000000 0.33333333333333 195.084 > 10 114 Pt 0.75000000000000 0.00000000000000 0.33333333333333 195.084 > 10 115 Pt 0.25000000000000 0.50000000000000 0.33333333333333 195.084 > 10 116 Pt 0.75000000000000 0.50000000000000 0.33333333333333 195.084 > 10 117 Pt 0.25000000000000 0.00000000000000 0.66666666666667 195.084 > 10 118 Pt 0.75000000000000 0.00000000000000 0.66666666666667 195.084 > 10 119 Pt 0.25000000000000 0.50000000000000 0.66666666666667 195.084 > 10 120 Pt 0.75000000000000 0.50000000000000 0.66666666666667 195.084 > 10 *121 Tl 0.33333333333333 0.16666666666667 0.20713206530385 204.383 > 11 122 Tl 0.83333333333333 0.16666666666667 0.20713206530385 204.383 > 11 123 Tl 0.33333333333333 0.66666666666667 0.20713206530385 204.383 > 11 124 Tl 0.83333333333333 0.66666666666667 0.20713206530385 204.383 > 11 125 Tl 0.33333333333333 0.16666666666667 0.54046539863718 204.383 > 11 126 Tl 0.83333333333333 0.16666666666667 0.54046539863718 204.383 > 11 127 Tl 0.33333333333333 0.66666666666667 0.54046539863718 204.383 > 11 128 Tl 0.83333333333333 0.66666666666667 0.54046539863718 204.383 > 11 129 Tl 0.33333333333333 0.16666666666667 0.87379873197052 204.383 > 11 130 Tl 0.83333333333333 0.16666666666667 0.87379873197052 204.383 > 11 131 Tl 0.33333333333333 0.66666666666667 0.87379873197052 204.383 > 11 132 Tl 0.83333333333333 0.66666666666667 0.87379873197052 204.383 > 11 133 Tl 0.16666666666667 0.33333333333333 0.12620126802948 204.383 > 12 134 Tl 0.66666666666667 0.33333333333333 0.12620126802948 204.383 > 12 135 Tl 0.16666666666667 0.83333333333333 0.12620126802948 204.383 > 12 136 Tl 0.66666666666667 0.83333333333333 0.12620126802948 204.383 > 12 137 Tl 0.16666666666667 0.33333333333333 0.45953460136282 204.383 > 12 138 Tl 0.66666666666667 0.33333333333333 0.45953460136282 204.383 > 12 139 Tl 0.16666666666667 0.83333333333333 0.45953460136282 204.383 > 12 140 Tl 0.66666666666667 0.83333333333333 0.45953460136282 204.383 > 12 141 Tl 0.16666666666667 0.33333333333333 0.79286793469615 204.383 > 12 142 Tl 0.66666666666667 0.33333333333333 0.79286793469615 204.383 > 12 143 Tl 0.16666666666667 0.83333333333333 0.79286793469615 204.383 > 12 144 Tl 0.66666666666667 0.83333333333333 0.79286793469615 204.383 > 12----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 18.0918719 0.0000000 0.0000000 0.0000000 18.0918719 0.0000000 0.0000000 0.0000000 17.7011062-------------------------- Born effective charges -------------------------- 1 S -0.8908386 0.0000000 -0.0000000 0.0000000 -1.7790102 -0.0225974 0.0000000 0.5702886 -0.4921680 2 S -1.5569673 -0.3845896 0.0195699 -0.3845896 -1.1128815 0.0112987 -0.4938844 -0.2851443 -0.4921680 3 S -1.5569673 0.3845896 -0.0195699 0.3845896 -1.1128815 0.0112987 0.4938844 -0.2851443 -0.4921680 4 S -1.5569673 0.3845896 -0.0195699 0.3845896 -1.1128815 0.0112987 0.4938844 -0.2851443 -0.4921680 5 S -0.8908386 0.0000000 -0.0000000 0.0000000 -1.7790102 -0.0225974 0.0000000 0.5702886 -0.4921680 6 S -1.5569673 -0.3845896 0.0195699 -0.3845896 -1.1128815 0.0112987 -0.4938844 -0.2851443 -0.4921680 7 Pt 4.0063751 0.0000000 -0.0000000 -0.0000000 4.0063751 0.0000000 0.0000000 -0.0000000 -2.2914910 8 Pt -0.4696473 0.9282444 1.6176697 0.9282444 0.6021970 -0.9339620 1.4349495 -0.8284685 -0.4101844 9 Pt -0.4696473 -0.9282444 -1.6176697 -0.9282444 0.6021970 -0.9339620 -1.4349495 -0.8284685 -0.4101844 10 Pt 1.1381192 0.0000000 -0.0000000 -0.0000000 -1.0055694 1.8679241 0.0000000 1.6569370 -0.4101844 11 Tl 1.9021734 0.0000000 -0.0000000 0.0000000 1.9021734 0.0000000 0.0000000 -0.0000000 3.2375260 12 Tl 1.9021734 0.0000000 -0.0000000 0.0000000 1.9021734 0.0000000 0.0000000 -0.0000000 3.2375260----------------------------------------------------------------------------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: 432/432Permutation basis: 8352/8352Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 742Number of blocks in projector: 454Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 332Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 286Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 124Use standard eigh solver.Tree of FC basis block matrices:- (742, 728), data: False|-- (124, 120), data: True|-- (286, 282), data: True|-- (332, 326), data: True-----Solver_atoms: 1 -- 144 / 144Time (Solver_compr_matrix_reshape): 0.017Solver_block: 100 / 160 - Time: 0.814Solver_block: 160 / 160 - Time: 0.543Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.383--------------------------------- Symfc end --------------------------------Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 432/432Permutation basis: 8352/8352Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 742Number of blocks in projector: 454Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 332Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 286Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 124Use standard eigh solver.Tree of FC basis block matrices:- (742, 728), data: False|-- (124, 120), data: True|-- (286, 282), data: True|-- (332, 326), 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 2026-01-07 23:16:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 23:16:30]-------------------------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 3]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P-3m1 (164)------------------------------ primitive cell ------------------------------Lattice vectors: a 7.130073279426416 0.000000000000000 0.000000000000000 b -3.565036639713208 6.174824590827898 0.000000000000000 c 0.000000000000000 0.000000000000000 5.649286149999999Atomic positions (fractional): 1 S 0.83019246544096 0.66038493088193 0.20367371614990 32.065 2 S 0.33961506911807 0.16980753455904 0.20367371614990 32.065 3 S 0.83019246544096 0.16980753455904 0.20367371614990 32.065 4 S 0.16980753455904 0.83019246544096 0.79632628385010 32.065 5 S 0.16980753455904 0.33961506911807 0.79632628385010 32.065 6 S 0.66038493088193 0.83019246544096 0.79632628385010 32.065 7 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 8 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 9 Pt 0.00000000000000 0.50000000000000 0.00000000000000 195.084 10 Pt 0.50000000000000 0.00000000000000 0.00000000000000 195.084 11 Tl 0.66666666666667 0.33333333333333 0.62139619591155 204.383 12 Tl 0.33333333333333 0.66666666666667 0.37860380408845 204.383-------------------------------- supercell ---------------------------------Lattice vectors: a 14.260146558852831 0.000000000000000 0.000000000000000 b -7.130073279426416 12.349649181655796 0.000000000000000 c 0.000000000000000 0.000000000000000 16.947858449999998Atomic positions (fractional): 1 S 0.41509623272048 0.33019246544096 0.06789123871663 32.065 > 1 2 S 0.91509623272048 0.33019246544096 0.06789123871663 32.065 > 1 3 S 0.41509623272048 0.83019246544096 0.06789123871663 32.065 > 1 4 S 0.91509623272048 0.83019246544096 0.06789123871663 32.065 > 1 5 S 0.41509623272048 0.33019246544096 0.40122457204997 32.065 > 1 6 S 0.91509623272048 0.33019246544096 0.40122457204997 32.065 > 1 7 S 0.41509623272048 0.83019246544096 0.40122457204997 32.065 > 1 8 S 0.91509623272048 0.83019246544096 0.40122457204997 32.065 > 1 9 S 0.41509623272048 0.33019246544096 0.73455790538330 32.065 > 1 10 S 0.91509623272048 0.33019246544096 0.73455790538330 32.065 > 1 11 S 0.41509623272048 0.83019246544096 0.73455790538330 32.065 > 1 12 S 0.91509623272048 0.83019246544096 0.73455790538330 32.065 > 1 13 S 0.16980753455904 0.08490376727952 0.06789123871663 32.065 > 13 14 S 0.66980753455904 0.08490376727952 0.06789123871663 32.065 > 13 15 S 0.16980753455904 0.58490376727952 0.06789123871663 32.065 > 13 16 S 0.66980753455904 0.58490376727952 0.06789123871663 32.065 > 13 17 S 0.16980753455904 0.08490376727952 0.40122457204997 32.065 > 13 18 S 0.66980753455904 0.08490376727952 0.40122457204997 32.065 > 13 19 S 0.16980753455904 0.58490376727952 0.40122457204997 32.065 > 13 20 S 0.66980753455904 0.58490376727952 0.40122457204997 32.065 > 13 21 S 0.16980753455904 0.08490376727952 0.73455790538330 32.065 > 13 22 S 0.66980753455904 0.08490376727952 0.73455790538330 32.065 > 13 23 S 0.16980753455904 0.58490376727952 0.73455790538330 32.065 > 13 24 S 0.66980753455904 0.58490376727952 0.73455790538330 32.065 > 13 25 S 0.41509623272048 0.08490376727952 0.06789123871663 32.065 > 25 26 S 0.91509623272048 0.08490376727952 0.06789123871663 32.065 > 25 27 S 0.41509623272048 0.58490376727952 0.06789123871663 32.065 > 25 28 S 0.91509623272048 0.58490376727952 0.06789123871663 32.065 > 25 29 S 0.41509623272048 0.08490376727952 0.40122457204997 32.065 > 25 30 S 0.91509623272048 0.08490376727952 0.40122457204997 32.065 > 25 31 S 0.41509623272048 0.58490376727952 0.40122457204997 32.065 > 25 32 S 0.91509623272048 0.58490376727952 0.40122457204997 32.065 > 25 33 S 0.41509623272048 0.08490376727952 0.73455790538330 32.065 > 25 34 S 0.91509623272048 0.08490376727952 0.73455790538330 32.065 > 25 35 S 0.41509623272048 0.58490376727952 0.73455790538330 32.065 > 25 36 S 0.91509623272048 0.58490376727952 0.73455790538330 32.065 > 25 37 S 0.08490376727952 0.41509623272048 0.26544209461670 32.065 > 37 38 S 0.58490376727952 0.41509623272048 0.26544209461670 32.065 > 37 39 S 0.08490376727952 0.91509623272048 0.26544209461670 32.065 > 37 40 S 0.58490376727952 0.91509623272048 0.26544209461670 32.065 > 37 41 S 0.08490376727952 0.41509623272048 0.59877542795003 32.065 > 37 42 S 0.58490376727952 0.41509623272048 0.59877542795003 32.065 > 37 43 S 0.08490376727952 0.91509623272048 0.59877542795003 32.065 > 37 44 S 0.58490376727952 0.91509623272048 0.59877542795003 32.065 > 37 45 S 0.08490376727952 0.41509623272048 0.93210876128337 32.065 > 37 46 S 0.58490376727952 0.41509623272048 0.93210876128337 32.065 > 37 47 S 0.08490376727952 0.91509623272048 0.93210876128337 32.065 > 37 48 S 0.58490376727952 0.91509623272048 0.93210876128337 32.065 > 37 49 S 0.08490376727952 0.16980753455904 0.26544209461670 32.065 > 49 50 S 0.58490376727952 0.16980753455904 0.26544209461670 32.065 > 49 51 S 0.08490376727952 0.66980753455904 0.26544209461670 32.065 > 49 52 S 0.58490376727952 0.66980753455904 0.26544209461670 32.065 > 49 53 S 0.08490376727952 0.16980753455904 0.59877542795003 32.065 > 49 54 S 0.58490376727952 0.16980753455904 0.59877542795003 32.065 > 49 55 S 0.08490376727952 0.66980753455904 0.59877542795003 32.065 > 49 56 S 0.58490376727952 0.66980753455904 0.59877542795003 32.065 > 49 57 S 0.08490376727952 0.16980753455904 0.93210876128337 32.065 > 49 58 S 0.58490376727952 0.16980753455904 0.93210876128337 32.065 > 49 59 S 0.08490376727952 0.66980753455904 0.93210876128337 32.065 > 49 60 S 0.58490376727952 0.66980753455904 0.93210876128337 32.065 > 49 61 S 0.33019246544096 0.41509623272048 0.26544209461670 32.065 > 61 62 S 0.83019246544096 0.41509623272048 0.26544209461670 32.065 > 61 63 S 0.33019246544096 0.91509623272048 0.26544209461670 32.065 > 61 64 S 0.83019246544096 0.91509623272048 0.26544209461670 32.065 > 61 65 S 0.33019246544096 0.41509623272048 0.59877542795003 32.065 > 61 66 S 0.83019246544096 0.41509623272048 0.59877542795003 32.065 > 61 67 S 0.33019246544096 0.91509623272048 0.59877542795003 32.065 > 61 68 S 0.83019246544096 0.91509623272048 0.59877542795003 32.065 > 61 69 S 0.33019246544096 0.41509623272048 0.93210876128337 32.065 > 61 70 S 0.83019246544096 0.41509623272048 0.93210876128337 32.065 > 61 71 S 0.33019246544096 0.91509623272048 0.93210876128337 32.065 > 61 72 S 0.83019246544096 0.91509623272048 0.93210876128337 32.065 > 61 73 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 73 74 Pt 0.50000000000000 0.00000000000000 0.00000000000000 195.084 > 73 75 Pt 0.00000000000000 0.50000000000000 0.00000000000000 195.084 > 73 76 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 73 77 Pt 0.00000000000000 0.00000000000000 0.33333333333333 195.084 > 73 78 Pt 0.50000000000000 0.00000000000000 0.33333333333333 195.084 > 73 79 Pt 0.00000000000000 0.50000000000000 0.33333333333333 195.084 > 73 80 Pt 0.50000000000000 0.50000000000000 0.33333333333333 195.084 > 73 81 Pt 0.00000000000000 0.00000000000000 0.66666666666667 195.084 > 73 82 Pt 0.50000000000000 0.00000000000000 0.66666666666667 195.084 > 73 83 Pt 0.00000000000000 0.50000000000000 0.66666666666667 195.084 > 73 84 Pt 0.50000000000000 0.50000000000000 0.66666666666667 195.084 > 73 85 Pt 0.25000000000000 0.25000000000000 0.00000000000000 195.084 > 85 86 Pt 0.75000000000000 0.25000000000000 0.00000000000000 195.084 > 85 87 Pt 0.25000000000000 0.75000000000000 0.00000000000000 195.084 > 85 88 Pt 0.75000000000000 0.75000000000000 0.00000000000000 195.084 > 85 89 Pt 0.25000000000000 0.25000000000000 0.33333333333333 195.084 > 85 90 Pt 0.75000000000000 0.25000000000000 0.33333333333333 195.084 > 85 91 Pt 0.25000000000000 0.75000000000000 0.33333333333333 195.084 > 85 92 Pt 0.75000000000000 0.75000000000000 0.33333333333333 195.084 > 85 93 Pt 0.25000000000000 0.25000000000000 0.66666666666667 195.084 > 85 94 Pt 0.75000000000000 0.25000000000000 0.66666666666667 195.084 > 85 95 Pt 0.25000000000000 0.75000000000000 0.66666666666667 195.084 > 85 96 Pt 0.75000000000000 0.75000000000000 0.66666666666667 195.084 > 85 97 Pt 0.00000000000000 0.25000000000000 0.00000000000000 195.084 > 97 98 Pt 0.50000000000000 0.25000000000000 0.00000000000000 195.084 > 97 99 Pt 0.00000000000000 0.75000000000000 0.00000000000000 195.084 > 97 100 Pt 0.50000000000000 0.75000000000000 0.00000000000000 195.084 > 97 101 Pt 0.00000000000000 0.25000000000000 0.33333333333333 195.084 > 97 102 Pt 0.50000000000000 0.25000000000000 0.33333333333333 195.084 > 97 103 Pt 0.00000000000000 0.75000000000000 0.33333333333333 195.084 > 97 104 Pt 0.50000000000000 0.75000000000000 0.33333333333333 195.084 > 97 105 Pt 0.00000000000000 0.25000000000000 0.66666666666667 195.084 > 97 106 Pt 0.50000000000000 0.25000000000000 0.66666666666667 195.084 > 97 107 Pt 0.00000000000000 0.75000000000000 0.66666666666667 195.084 > 97 108 Pt 0.50000000000000 0.75000000000000 0.66666666666667 195.084 > 97 109 Pt 0.25000000000000 0.00000000000000 0.00000000000000 195.084 > 109 110 Pt 0.75000000000000 0.00000000000000 0.00000000000000 195.084 > 109 111 Pt 0.25000000000000 0.50000000000000 0.00000000000000 195.084 > 109 112 Pt 0.75000000000000 0.50000000000000 0.00000000000000 195.084 > 109 113 Pt 0.25000000000000 0.00000000000000 0.33333333333333 195.084 > 109 114 Pt 0.75000000000000 0.00000000000000 0.33333333333333 195.084 > 109 115 Pt 0.25000000000000 0.50000000000000 0.33333333333333 195.084 > 109 116 Pt 0.75000000000000 0.50000000000000 0.33333333333333 195.084 > 109 117 Pt 0.25000000000000 0.00000000000000 0.66666666666667 195.084 > 109 118 Pt 0.75000000000000 0.00000000000000 0.66666666666667 195.084 > 109 119 Pt 0.25000000000000 0.50000000000000 0.66666666666667 195.084 > 109 120 Pt 0.75000000000000 0.50000000000000 0.66666666666667 195.084 > 109 121 Tl 0.33333333333333 0.16666666666667 0.20713206530385 204.383 > 121 122 Tl 0.83333333333333 0.16666666666667 0.20713206530385 204.383 > 121 123 Tl 0.33333333333333 0.66666666666667 0.20713206530385 204.383 > 121 124 Tl 0.83333333333333 0.66666666666667 0.20713206530385 204.383 > 121 125 Tl 0.33333333333333 0.16666666666667 0.54046539863718 204.383 > 121 126 Tl 0.83333333333333 0.16666666666667 0.54046539863718 204.383 > 121 127 Tl 0.33333333333333 0.66666666666667 0.54046539863718 204.383 > 121 128 Tl 0.83333333333333 0.66666666666667 0.54046539863718 204.383 > 121 129 Tl 0.33333333333333 0.16666666666667 0.87379873197052 204.383 > 121 130 Tl 0.83333333333333 0.16666666666667 0.87379873197052 204.383 > 121 131 Tl 0.33333333333333 0.66666666666667 0.87379873197052 204.383 > 121 132 Tl 0.83333333333333 0.66666666666667 0.87379873197052 204.383 > 121 133 Tl 0.16666666666667 0.33333333333333 0.12620126802948 204.383 > 133 134 Tl 0.66666666666667 0.33333333333333 0.12620126802948 204.383 > 133 135 Tl 0.16666666666667 0.83333333333333 0.12620126802948 204.383 > 133 136 Tl 0.66666666666667 0.83333333333333 0.12620126802948 204.383 > 133 137 Tl 0.16666666666667 0.33333333333333 0.45953460136282 204.383 > 133 138 Tl 0.66666666666667 0.33333333333333 0.45953460136282 204.383 > 133 139 Tl 0.16666666666667 0.83333333333333 0.45953460136282 204.383 > 133 140 Tl 0.66666666666667 0.83333333333333 0.45953460136282 204.383 > 133 141 Tl 0.16666666666667 0.33333333333333 0.79286793469615 204.383 > 133 142 Tl 0.66666666666667 0.33333333333333 0.79286793469615 204.383 > 133 143 Tl 0.16666666666667 0.83333333333333 0.79286793469615 204.383 > 133 144 Tl 0.66666666666667 0.83333333333333 0.79286793469615 204.383 > 133----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 18.0918719 0.0000000 0.0000000 0.0000000 18.0918719 0.0000000 0.0000000 0.0000000 17.7011062-------------------------- Born effective charges -------------------------- 1 S -0.8908386 0.0000000 -0.0000000 0.0000000 -1.7790102 -0.0225974 0.0000000 0.5702886 -0.4921680 2 S -1.5569673 -0.3845896 0.0195699 -0.3845896 -1.1128815 0.0112987 -0.4938844 -0.2851443 -0.4921680 3 S -1.5569673 0.3845896 -0.0195699 0.3845896 -1.1128815 0.0112987 0.4938844 -0.2851443 -0.4921680 4 S -1.5569673 0.3845896 -0.0195699 0.3845896 -1.1128815 0.0112987 0.4938844 -0.2851443 -0.4921680 5 S -0.8908386 0.0000000 -0.0000000 0.0000000 -1.7790102 -0.0225974 0.0000000 0.5702886 -0.4921680 6 S -1.5569673 -0.3845896 0.0195699 -0.3845896 -1.1128815 0.0112987 -0.4938844 -0.2851443 -0.4921680 7 Pt 4.0063751 0.0000000 -0.0000000 -0.0000000 4.0063751 0.0000000 0.0000000 -0.0000000 -2.2914910 8 Pt -0.4696473 0.9282444 1.6176697 0.9282444 0.6021970 -0.9339620 1.4349495 -0.8284685 -0.4101844 9 Pt -0.4696473 -0.9282444 -1.6176697 -0.9282444 0.6021970 -0.9339620 -1.4349495 -0.8284685 -0.4101844 10 Pt 1.1381192 0.0000000 -0.0000000 -0.0000000 -1.0055694 1.8679241 0.0000000 1.6569370 -0.4101844 11 Tl 1.9021734 0.0000000 -0.0000000 0.0000000 1.9021734 0.0000000 0.0000000 -0.0000000 3.2375260 12 Tl 1.9021734 0.0000000 -0.0000000 0.0000000 1.9021734 0.0000000 0.0000000 -0.0000000 3.2375260----------------------------------------------------------------------------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): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 73, 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[ 85, 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[ 121, 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]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: -0.00000001 (yyy) -0.00000001 (yyy) -0.00000001 (yyy)fc3 was written into "fc3.hdf5".Max drift of fc2: -0.00000000 (zy) -0.00000000 (zy) 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 2026-01-07 23:16:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 23:16:44]-------------------------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 3]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P-3m1 (164)------------------------------ primitive cell ------------------------------Lattice vectors: a 7.130073279426416 0.000000000000000 0.000000000000000 b -3.565036639713208 6.174824590827898 0.000000000000000 c 0.000000000000000 0.000000000000000 5.649286149999999Atomic positions (fractional): 1 S 0.83019246544096 0.66038493088193 0.20367371614990 32.065 2 S 0.33961506911807 0.16980753455904 0.20367371614990 32.065 3 S 0.83019246544096 0.16980753455904 0.20367371614990 32.065 4 S 0.16980753455904 0.83019246544096 0.79632628385010 32.065 5 S 0.16980753455904 0.33961506911807 0.79632628385010 32.065 6 S 0.66038493088193 0.83019246544096 0.79632628385010 32.065 7 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 8 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 9 Pt 0.00000000000000 0.50000000000000 0.00000000000000 195.084 10 Pt 0.50000000000000 0.00000000000000 0.00000000000000 195.084 11 Tl 0.66666666666667 0.33333333333333 0.62139619591155 204.383 12 Tl 0.33333333333333 0.66666666666667 0.37860380408845 204.383-------------------------------- supercell ---------------------------------Lattice vectors: a 14.260146558852831 0.000000000000000 0.000000000000000 b -7.130073279426416 12.349649181655796 0.000000000000000 c 0.000000000000000 0.000000000000000 16.947858449999998Atomic positions (fractional): 1 S 0.41509623272048 0.33019246544096 0.06789123871663 32.065 > 1 2 S 0.91509623272048 0.33019246544096 0.06789123871663 32.065 > 1 3 S 0.41509623272048 0.83019246544096 0.06789123871663 32.065 > 1 4 S 0.91509623272048 0.83019246544096 0.06789123871663 32.065 > 1 5 S 0.41509623272048 0.33019246544096 0.40122457204997 32.065 > 1 6 S 0.91509623272048 0.33019246544096 0.40122457204997 32.065 > 1 7 S 0.41509623272048 0.83019246544096 0.40122457204997 32.065 > 1 8 S 0.91509623272048 0.83019246544096 0.40122457204997 32.065 > 1 9 S 0.41509623272048 0.33019246544096 0.73455790538330 32.065 > 1 10 S 0.91509623272048 0.33019246544096 0.73455790538330 32.065 > 1 11 S 0.41509623272048 0.83019246544096 0.73455790538330 32.065 > 1 12 S 0.91509623272048 0.83019246544096 0.73455790538330 32.065 > 1 13 S 0.16980753455904 0.08490376727952 0.06789123871663 32.065 > 13 14 S 0.66980753455904 0.08490376727952 0.06789123871663 32.065 > 13 15 S 0.16980753455904 0.58490376727952 0.06789123871663 32.065 > 13 16 S 0.66980753455904 0.58490376727952 0.06789123871663 32.065 > 13 17 S 0.16980753455904 0.08490376727952 0.40122457204997 32.065 > 13 18 S 0.66980753455904 0.08490376727952 0.40122457204997 32.065 > 13 19 S 0.16980753455904 0.58490376727952 0.40122457204997 32.065 > 13 20 S 0.66980753455904 0.58490376727952 0.40122457204997 32.065 > 13 21 S 0.16980753455904 0.08490376727952 0.73455790538330 32.065 > 13 22 S 0.66980753455904 0.08490376727952 0.73455790538330 32.065 > 13 23 S 0.16980753455904 0.58490376727952 0.73455790538330 32.065 > 13 24 S 0.66980753455904 0.58490376727952 0.73455790538330 32.065 > 13 25 S 0.41509623272048 0.08490376727952 0.06789123871663 32.065 > 25 26 S 0.91509623272048 0.08490376727952 0.06789123871663 32.065 > 25 27 S 0.41509623272048 0.58490376727952 0.06789123871663 32.065 > 25 28 S 0.91509623272048 0.58490376727952 0.06789123871663 32.065 > 25 29 S 0.41509623272048 0.08490376727952 0.40122457204997 32.065 > 25 30 S 0.91509623272048 0.08490376727952 0.40122457204997 32.065 > 25 31 S 0.41509623272048 0.58490376727952 0.40122457204997 32.065 > 25 32 S 0.91509623272048 0.58490376727952 0.40122457204997 32.065 > 25 33 S 0.41509623272048 0.08490376727952 0.73455790538330 32.065 > 25 34 S 0.91509623272048 0.08490376727952 0.73455790538330 32.065 > 25 35 S 0.41509623272048 0.58490376727952 0.73455790538330 32.065 > 25 36 S 0.91509623272048 0.58490376727952 0.73455790538330 32.065 > 25 37 S 0.08490376727952 0.41509623272048 0.26544209461670 32.065 > 37 38 S 0.58490376727952 0.41509623272048 0.26544209461670 32.065 > 37 39 S 0.08490376727952 0.91509623272048 0.26544209461670 32.065 > 37 40 S 0.58490376727952 0.91509623272048 0.26544209461670 32.065 > 37 41 S 0.08490376727952 0.41509623272048 0.59877542795003 32.065 > 37 42 S 0.58490376727952 0.41509623272048 0.59877542795003 32.065 > 37 43 S 0.08490376727952 0.91509623272048 0.59877542795003 32.065 > 37 44 S 0.58490376727952 0.91509623272048 0.59877542795003 32.065 > 37 45 S 0.08490376727952 0.41509623272048 0.93210876128337 32.065 > 37 46 S 0.58490376727952 0.41509623272048 0.93210876128337 32.065 > 37 47 S 0.08490376727952 0.91509623272048 0.93210876128337 32.065 > 37 48 S 0.58490376727952 0.91509623272048 0.93210876128337 32.065 > 37 49 S 0.08490376727952 0.16980753455904 0.26544209461670 32.065 > 49 50 S 0.58490376727952 0.16980753455904 0.26544209461670 32.065 > 49 51 S 0.08490376727952 0.66980753455904 0.26544209461670 32.065 > 49 52 S 0.58490376727952 0.66980753455904 0.26544209461670 32.065 > 49 53 S 0.08490376727952 0.16980753455904 0.59877542795003 32.065 > 49 54 S 0.58490376727952 0.16980753455904 0.59877542795003 32.065 > 49 55 S 0.08490376727952 0.66980753455904 0.59877542795003 32.065 > 49 56 S 0.58490376727952 0.66980753455904 0.59877542795003 32.065 > 49 57 S 0.08490376727952 0.16980753455904 0.93210876128337 32.065 > 49 58 S 0.58490376727952 0.16980753455904 0.93210876128337 32.065 > 49 59 S 0.08490376727952 0.66980753455904 0.93210876128337 32.065 > 49 60 S 0.58490376727952 0.66980753455904 0.93210876128337 32.065 > 49 61 S 0.33019246544096 0.41509623272048 0.26544209461670 32.065 > 61 62 S 0.83019246544096 0.41509623272048 0.26544209461670 32.065 > 61 63 S 0.33019246544096 0.91509623272048 0.26544209461670 32.065 > 61 64 S 0.83019246544096 0.91509623272048 0.26544209461670 32.065 > 61 65 S 0.33019246544096 0.41509623272048 0.59877542795003 32.065 > 61 66 S 0.83019246544096 0.41509623272048 0.59877542795003 32.065 > 61 67 S 0.33019246544096 0.91509623272048 0.59877542795003 32.065 > 61 68 S 0.83019246544096 0.91509623272048 0.59877542795003 32.065 > 61 69 S 0.33019246544096 0.41509623272048 0.93210876128337 32.065 > 61 70 S 0.83019246544096 0.41509623272048 0.93210876128337 32.065 > 61 71 S 0.33019246544096 0.91509623272048 0.93210876128337 32.065 > 61 72 S 0.83019246544096 0.91509623272048 0.93210876128337 32.065 > 61 73 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 73 74 Pt 0.50000000000000 0.00000000000000 0.00000000000000 195.084 > 73 75 Pt 0.00000000000000 0.50000000000000 0.00000000000000 195.084 > 73 76 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 73 77 Pt 0.00000000000000 0.00000000000000 0.33333333333333 195.084 > 73 78 Pt 0.50000000000000 0.00000000000000 0.33333333333333 195.084 > 73 79 Pt 0.00000000000000 0.50000000000000 0.33333333333333 195.084 > 73 80 Pt 0.50000000000000 0.50000000000000 0.33333333333333 195.084 > 73 81 Pt 0.00000000000000 0.00000000000000 0.66666666666667 195.084 > 73 82 Pt 0.50000000000000 0.00000000000000 0.66666666666667 195.084 > 73 83 Pt 0.00000000000000 0.50000000000000 0.66666666666667 195.084 > 73 84 Pt 0.50000000000000 0.50000000000000 0.66666666666667 195.084 > 73 85 Pt 0.25000000000000 0.25000000000000 0.00000000000000 195.084 > 85 86 Pt 0.75000000000000 0.25000000000000 0.00000000000000 195.084 > 85 87 Pt 0.25000000000000 0.75000000000000 0.00000000000000 195.084 > 85 88 Pt 0.75000000000000 0.75000000000000 0.00000000000000 195.084 > 85 89 Pt 0.25000000000000 0.25000000000000 0.33333333333333 195.084 > 85 90 Pt 0.75000000000000 0.25000000000000 0.33333333333333 195.084 > 85 91 Pt 0.25000000000000 0.75000000000000 0.33333333333333 195.084 > 85 92 Pt 0.75000000000000 0.75000000000000 0.33333333333333 195.084 > 85 93 Pt 0.25000000000000 0.25000000000000 0.66666666666667 195.084 > 85 94 Pt 0.75000000000000 0.25000000000000 0.66666666666667 195.084 > 85 95 Pt 0.25000000000000 0.75000000000000 0.66666666666667 195.084 > 85 96 Pt 0.75000000000000 0.75000000000000 0.66666666666667 195.084 > 85 97 Pt 0.00000000000000 0.25000000000000 0.00000000000000 195.084 > 97 98 Pt 0.50000000000000 0.25000000000000 0.00000000000000 195.084 > 97 99 Pt 0.00000000000000 0.75000000000000 0.00000000000000 195.084 > 97 100 Pt 0.50000000000000 0.75000000000000 0.00000000000000 195.084 > 97 101 Pt 0.00000000000000 0.25000000000000 0.33333333333333 195.084 > 97 102 Pt 0.50000000000000 0.25000000000000 0.33333333333333 195.084 > 97 103 Pt 0.00000000000000 0.75000000000000 0.33333333333333 195.084 > 97 104 Pt 0.50000000000000 0.75000000000000 0.33333333333333 195.084 > 97 105 Pt 0.00000000000000 0.25000000000000 0.66666666666667 195.084 > 97 106 Pt 0.50000000000000 0.25000000000000 0.66666666666667 195.084 > 97 107 Pt 0.00000000000000 0.75000000000000 0.66666666666667 195.084 > 97 108 Pt 0.50000000000000 0.75000000000000 0.66666666666667 195.084 > 97 109 Pt 0.25000000000000 0.00000000000000 0.00000000000000 195.084 > 109 110 Pt 0.75000000000000 0.00000000000000 0.00000000000000 195.084 > 109 111 Pt 0.25000000000000 0.50000000000000 0.00000000000000 195.084 > 109 112 Pt 0.75000000000000 0.50000000000000 0.00000000000000 195.084 > 109 113 Pt 0.25000000000000 0.00000000000000 0.33333333333333 195.084 > 109 114 Pt 0.75000000000000 0.00000000000000 0.33333333333333 195.084 > 109 115 Pt 0.25000000000000 0.50000000000000 0.33333333333333 195.084 > 109 116 Pt 0.75000000000000 0.50000000000000 0.33333333333333 195.084 > 109 117 Pt 0.25000000000000 0.00000000000000 0.66666666666667 195.084 > 109 118 Pt 0.75000000000000 0.00000000000000 0.66666666666667 195.084 > 109 119 Pt 0.25000000000000 0.50000000000000 0.66666666666667 195.084 > 109 120 Pt 0.75000000000000 0.50000000000000 0.66666666666667 195.084 > 109 121 Tl 0.33333333333333 0.16666666666667 0.20713206530385 204.383 > 121 122 Tl 0.83333333333333 0.16666666666667 0.20713206530385 204.383 > 121 123 Tl 0.33333333333333 0.66666666666667 0.20713206530385 204.383 > 121 124 Tl 0.83333333333333 0.66666666666667 0.20713206530385 204.383 > 121 125 Tl 0.33333333333333 0.16666666666667 0.54046539863718 204.383 > 121 126 Tl 0.83333333333333 0.16666666666667 0.54046539863718 204.383 > 121 127 Tl 0.33333333333333 0.66666666666667 0.54046539863718 204.383 > 121 128 Tl 0.83333333333333 0.66666666666667 0.54046539863718 204.383 > 121 129 Tl 0.33333333333333 0.16666666666667 0.87379873197052 204.383 > 121 130 Tl 0.83333333333333 0.16666666666667 0.87379873197052 204.383 > 121 131 Tl 0.33333333333333 0.66666666666667 0.87379873197052 204.383 > 121 132 Tl 0.83333333333333 0.66666666666667 0.87379873197052 204.383 > 121 133 Tl 0.16666666666667 0.33333333333333 0.12620126802948 204.383 > 133 134 Tl 0.66666666666667 0.33333333333333 0.12620126802948 204.383 > 133 135 Tl 0.16666666666667 0.83333333333333 0.12620126802948 204.383 > 133 136 Tl 0.66666666666667 0.83333333333333 0.12620126802948 204.383 > 133 137 Tl 0.16666666666667 0.33333333333333 0.45953460136282 204.383 > 133 138 Tl 0.66666666666667 0.33333333333333 0.45953460136282 204.383 > 133 139 Tl 0.16666666666667 0.83333333333333 0.45953460136282 204.383 > 133 140 Tl 0.66666666666667 0.83333333333333 0.45953460136282 204.383 > 133 141 Tl 0.16666666666667 0.33333333333333 0.79286793469615 204.383 > 133 142 Tl 0.66666666666667 0.33333333333333 0.79286793469615 204.383 > 133 143 Tl 0.16666666666667 0.83333333333333 0.79286793469615 204.383 > 133 144 Tl 0.66666666666667 0.83333333333333 0.79286793469615 204.383 > 133----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 18.0918719 0.0000000 0.0000000 0.0000000 18.0918719 0.0000000 0.0000000 0.0000000 17.7011062-------------------------- Born effective charges -------------------------- 1 S -0.8908386 0.0000000 -0.0000000 0.0000000 -1.7790102 -0.0225974 0.0000000 0.5702886 -0.4921680 2 S -1.5569673 -0.3845896 0.0195699 -0.3845896 -1.1128815 0.0112987 -0.4938844 -0.2851443 -0.4921680 3 S -1.5569673 0.3845896 -0.0195699 0.3845896 -1.1128815 0.0112987 0.4938844 -0.2851443 -0.4921680 4 S -1.5569673 0.3845896 -0.0195699 0.3845896 -1.1128815 0.0112987 0.4938844 -0.2851443 -0.4921680 5 S -0.8908386 0.0000000 -0.0000000 0.0000000 -1.7790102 -0.0225974 0.0000000 0.5702886 -0.4921680 6 S -1.5569673 -0.3845896 0.0195699 -0.3845896 -1.1128815 0.0112987 -0.4938844 -0.2851443 -0.4921680 7 Pt 4.0063751 0.0000000 -0.0000000 -0.0000000 4.0063751 0.0000000 0.0000000 -0.0000000 -2.2914910 8 Pt -0.4696473 0.9282444 1.6176697 0.9282444 0.6021970 -0.9339620 1.4349495 -0.8284685 -0.4101844 9 Pt -0.4696473 -0.9282444 -1.6176697 -0.9282444 0.6021970 -0.9339620 -1.4349495 -0.8284685 -0.4101844 10 Pt 1.1381192 0.0000000 -0.0000000 -0.0000000 -1.0055694 1.8679241 0.0000000 1.6569370 -0.4101844 11 Tl 1.9021734 0.0000000 -0.0000000 0.0000000 1.9021734 0.0000000 0.0000000 -0.0000000 3.2375260 12 Tl 1.9021734 0.0000000 -0.0000000 0.0000000 1.9021734 0.0000000 0.0000000 -0.0000000 3.2375260----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000001 (yyy) -0.00000001 (yyy) -0.00000001 (yyy)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 9 ]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: 0.66, Number of G-points: 283, Lambda: 0.29Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/70) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 2.00e-05 2.00e-05 Number of triplets: 70Calculating 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 1.584 ( 0.000 0.000 0.000) 0.000 1.584 ( 0.000 0.000 0.000) 0.000 1.603 ( 0.000 0.000 0.000) 0.000 1.603 ( 0.000 0.000 0.000) 0.000 2.193 ( 0.000 0.000 0.000) 0.000 2.310 ( 0.000 0.000 0.000) 0.000 2.476 ( 0.000 0.000 0.000) 0.000 2.476 ( 0.000 0.000 0.000) 0.000 3.214 ( 0.000 0.000 0.000) 0.000 3.214 ( 0.000 0.000 0.000) 0.000 3.311 ( 0.000 0.000 0.000) 0.000 3.530 ( 0.000 0.000 0.000) 0.000 4.082 ( 0.000 0.000 0.000) 0.000 5.446 ( 0.000 0.000 0.000) 0.000 5.446 ( 0.000 0.000 0.000) 0.000 7.860 ( 0.000 0.000 0.000) 0.000 7.860 ( 0.000 0.000 0.000) 0.000 8.666 ( 0.000 0.000 0.000) 0.000 8.666 ( 0.000 0.000 0.000) 0.000 9.028 ( 0.000 0.000 0.000) 0.000 9.028 ( 0.000 0.000 0.000) 0.000 9.060 ( 0.000 0.000 0.000) 0.000 9.132 ( 0.000 0.000 0.000) 0.000 9.223 ( 0.000 0.000 0.000) 0.000 9.723 ( 0.000 0.000 0.000) 0.000 9.723 ( 0.000 0.000 0.000) 0.000 9.832 ( 0.000 0.000 0.000) 0.000 9.909 ( 0.000 0.000 0.000) 0.000 10.133 ( 0.000 0.000 0.000) 0.000 10.133 ( 0.000 0.000 0.000) 0.000 10.421 ( 0.000 0.000 0.000) 0.000 10.453 ( 0.000 0.000 0.000) 0.000 10.453 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/70) =======================q-point: ( 0.12 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 2.00e-05 2.00e-05 Number of triplets: 164Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.324 ( 13.864 8.005 -2.740) 16.242 0.410 ( 17.075 9.858 -1.951) 19.813 0.702 ( 28.154 16.255 1.754) 32.557 1.565 ( -1.067 -0.616 0.944) 1.552 1.568 ( -1.032 -0.596 -0.769) 1.418 1.630 ( 1.674 0.967 -0.533) 2.005 1.686 ( 1.930 1.114 0.575) 2.301 2.170 ( -1.878 -1.084 0.471) 2.219 2.291 ( -1.665 -0.961 0.130) 1.927 2.439 ( -3.192 -1.843 0.057) 3.687 2.524 ( -0.885 -0.511 -0.839) 1.322 3.136 ( -6.398 -3.694 -0.313) 7.395 3.239 ( -4.093 -2.363 0.766) 4.788 3.285 ( 0.927 0.535 0.014) 1.070 3.499 ( -2.328 -1.344 0.007) 2.688 4.006 ( -6.228 -3.596 -0.326) 7.199 5.349 ( -9.474 -5.470 0.235) 10.942 5.402 ( -3.634 -2.098 -0.076) 4.197 7.906 ( 3.787 2.186 -0.553) 4.407 7.941 ( 6.525 3.767 0.488) 7.550 8.690 ( 1.875 1.082 0.017) 2.165 8.698 ( 2.452 1.416 0.053) 2.832 8.999 ( -1.986 -1.147 0.078) 2.295 9.002 ( -2.362 -1.364 -0.031) 2.728 9.109 ( 3.641 2.102 0.035) 4.205 9.113 ( -1.445 -0.834 -0.022) 1.669 9.223 ( -0.238 -0.137 -0.033) 0.277 9.702 ( -1.838 -1.061 -0.543) 2.191 9.801 ( -2.155 -1.244 0.183) 2.495 9.878 ( -2.602 -1.502 0.741) 3.094 9.940 ( 4.251 2.454 -0.401) 4.925 10.094 ( -5.156 -2.977 -0.161) 5.955 10.108 ( -1.997 -1.153 0.038) 2.307 10.476 ( 2.192 1.266 0.630) 2.609 10.518 ( 5.674 3.276 -0.903) 6.614 10.521 ( 5.210 3.008 0.339) 6.026======================= Grid point 2 (3/70) =======================q-point: ( 0.25 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 2.00e-05 2.00e-05 Number of triplets: 165Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.649 ( 13.950 8.054 -4.669) 16.771 0.787 ( 14.962 8.638 -2.472) 17.452 1.236 ( 14.911 8.609 1.014) 17.247 1.539 ( -1.098 -0.634 1.441) 1.919 1.558 ( 0.822 0.474 0.205) 0.971 1.676 ( 2.313 1.335 -0.616) 2.741 1.742 ( 2.203 1.272 1.681) 3.049 2.119 ( -1.557 -0.899 1.254) 2.193 2.234 ( -2.866 -1.655 -1.902) 3.817 2.323 ( -6.817 -3.936 -0.098) 7.872 2.536 ( 3.090 1.784 -0.463) 3.598 2.940 ( -9.533 -5.504 -0.136) 11.009 3.095 ( -6.996 -4.039 1.189) 8.166 3.343 ( 3.099 1.789 0.702) 3.646 3.441 ( -2.236 -1.291 0.005) 2.582 3.822 ( -8.377 -4.836 -1.002) 9.725 5.039 ( -16.457 -9.501 0.485) 19.009 5.291 ( -5.352 -3.090 -0.140) 6.181 8.025 ( 6.000 3.464 -0.774) 6.972 8.138 ( 9.677 5.587 0.438) 11.182 8.741 ( 2.157 1.245 -0.260) 2.504 8.756 ( 1.638 0.946 0.362) 1.926 8.943 ( -2.634 -1.521 0.393) 3.067 8.949 ( -1.963 -1.133 0.140) 2.271 9.089 ( 0.209 0.121 -0.208) 0.318 9.209 ( -0.761 -0.439 -0.156) 0.893 9.221 ( 5.638 3.255 0.253) 6.515 9.644 ( -2.796 -1.614 -1.324) 3.490 9.748 ( -2.396 -1.383 0.755) 2.868 9.783 ( -5.650 -3.262 0.557) 6.548 9.931 ( -4.270 -2.465 -0.597) 4.967 10.047 ( -2.968 -1.713 0.049) 3.427 10.126 ( 7.144 4.124 0.257) 8.253 10.524 ( 1.503 0.868 0.540) 1.818 10.649 ( 5.058 2.920 -0.934) 5.915 10.661 ( 6.024 3.478 0.356) 6.965======================= Grid point 3 (4/70) =======================q-point: ( 0.38 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 2.00e-05 2.00e-05 Number of triplets: 164Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.975 ( 13.794 7.964 -6.430) 17.177 1.089 ( 10.064 5.810 -2.310) 11.848 1.381 ( 0.722 0.417 -0.962) 1.273 1.521 ( -0.262 -0.151 1.688) 1.715 1.579 ( -2.281 -1.317 5.762) 6.335 1.707 ( -3.906 -2.255 1.710) 4.824 1.741 ( 3.448 1.991 -0.735) 4.048 2.123 ( -0.217 -0.125 -0.301) 0.392 2.124 ( -9.737 -5.622 -0.186) 11.245 2.209 ( 1.781 1.029 -3.036) 3.667 2.721 ( 12.777 7.377 0.831) 14.777 2.741 ( -6.493 -3.748 0.257) 7.501 2.946 ( -5.099 -2.944 1.101) 5.990 3.330 ( -7.079 -4.087 1.034) 8.239 3.404 ( -0.937 -0.541 -0.005) 1.082 3.739 ( 4.359 2.517 -1.663) 5.301 4.616 ( -18.572 -10.723 0.660) 21.456 5.176 ( -3.994 -2.306 -0.123) 4.613 8.163 ( 5.174 2.987 -0.554) 6.001 8.365 ( 9.191 5.306 0.016) 10.613 8.738 ( -3.272 -1.889 0.481) 3.808 8.776 ( 0.575 0.332 -0.624) 0.911 8.887 ( -1.811 -1.045 0.758) 2.224 8.910 ( -1.279 -0.739 0.417) 1.535 9.129 ( 1.381 0.797 -0.373) 1.638 9.224 ( 3.820 2.206 -0.246) 4.418 9.354 ( 5.285 3.051 0.513) 6.124 9.587 ( -1.975 -1.140 -1.779) 2.892 9.622 ( -7.721 -4.458 0.397) 8.924 9.689 ( -2.376 -1.372 1.109) 2.959 9.850 ( -2.364 -1.365 -0.394) 2.758 9.982 ( -2.363 -1.364 0.002) 2.728 10.303 ( 7.288 4.208 0.248) 8.420 10.529 ( -1.293 -0.747 0.289) 1.521 10.743 ( 2.847 1.644 -0.616) 3.344 10.779 ( 3.739 2.159 0.202) 4.323======================= Grid point 4 (5/70) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 2.00e-05 2.00e-05 Number of triplets: 93Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.213 ( 0.000 0.000 -0.000) 0.000 1.227 ( 0.000 0.000 -0.000) 0.000 1.352 ( 0.000 0.000 0.000) 0.000 1.461 ( -0.000 -0.000 0.000) 0.000 1.524 ( 0.000 0.000 -0.000) 0.000 1.679 ( 0.000 0.000 -0.000) 0.000 1.828 ( -0.000 -0.000 0.000) 0.000 1.945 ( 0.000 0.000 0.000) 0.000 2.111 ( 0.000 0.000 -0.000) 0.000 2.242 ( 0.000 0.000 0.000) 0.000 2.663 ( 0.000 0.000 -0.000) 0.000 2.880 ( 0.000 0.000 -0.000) 0.000 3.056 ( 0.000 0.000 0.000) 0.000 3.062 ( -0.000 -0.000 0.000) 0.000 3.394 ( 0.000 0.000 -0.000) 0.000 3.888 ( -0.000 -0.000 0.000) 0.000 4.313 ( 0.000 0.000 0.000) 0.000 5.126 ( 0.000 0.000 -0.000) 0.000 8.231 ( 0.000 0.000 -0.000) 0.000 8.514 ( 0.000 0.000 -0.000) 0.000 8.656 ( 0.000 0.000 -0.000) 0.000 8.776 ( -0.000 -0.000 0.000) 0.000 8.867 ( 0.000 0.000 -0.000) 0.000 8.895 ( 0.000 0.000 0.000) 0.000 9.135 ( 0.000 0.000 -0.000) 0.000 9.335 ( 0.000 0.000 -0.000) 0.000 9.431 ( 0.000 0.000 -0.000) 0.000 9.479 ( 0.000 0.000 0.000) 0.000 9.555 ( 0.000 0.000 0.000) 0.000 9.658 ( 0.000 0.000 -0.000) 0.000 9.822 ( 0.000 0.000 -0.000) 0.000 9.951 ( 0.000 0.000 -0.000) 0.000 10.429 ( -0.000 -0.000 -0.000) 0.000 10.476 ( 0.000 0.000 0.000) 0.000 10.777 ( 0.000 0.000 0.000) 0.000 10.824 ( 0.000 0.000 0.000) 0.000======================= Grid point 10 (6/70) =======================q-point: ( 0.12 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 2.00e-05 2.00e-05 Number of triplets: 164Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.514 ( 6.925 11.994 0.000) 13.850 0.738 ( 10.002 17.325 0.000) 20.005 1.123 ( 11.730 20.316 0.000) 23.459 1.539 ( -0.674 -1.167 0.000) 1.347 1.566 ( 0.031 0.053 0.000) 0.062 1.660 ( 1.248 2.161 0.000) 2.496 1.727 ( 1.699 2.944 0.000) 3.399 2.133 ( -1.219 -2.111 0.000) 2.438 2.230 ( -3.337 -5.779 0.000) 6.673 2.386 ( -1.698 -2.942 0.000) 3.397 2.515 ( 0.364 0.630 0.000) 0.728 3.000 ( -4.911 -8.506 0.000) 9.821 3.173 ( -3.407 -5.901 0.000) 6.814 3.259 ( -1.317 -2.281 0.000) 2.634 3.485 ( 0.700 1.212 0.000) 1.400 3.873 ( -5.143 -8.908 0.000) 10.286 5.141 ( -8.340 -14.446 0.000) 16.680 5.321 ( -3.232 -5.597 0.000) 6.463 7.988 ( 3.290 5.698 0.000) 6.579 8.078 ( 5.316 9.208 0.000) 10.633 8.736 ( 1.131 1.958 0.000) 2.261 8.736 ( 1.717 2.975 0.000) 3.435 8.960 ( -1.315 -2.278 0.000) 2.630 8.964 ( -1.204 -2.086 0.000) 2.408 9.086 ( -0.713 -1.235 0.000) 1.426 9.190 ( 3.218 5.575 0.000) 6.437 9.210 ( -0.703 -1.217 0.000) 1.405 9.662 ( -1.855 -3.214 0.000) 3.711 9.755 ( -1.313 -2.275 0.000) 2.627 9.824 ( -2.254 -3.903 0.000) 4.507 9.954 ( -2.492 -4.317 0.000) 4.985 10.066 ( -1.657 -2.870 0.000) 3.314 10.088 ( 3.410 5.907 0.000) 6.821 10.526 ( 1.365 2.364 0.000) 2.729 10.571 ( 2.397 4.152 0.000) 4.794 10.653 ( 4.058 7.028 0.000) 8.115======================= Grid point 11 (7/70) =======================q-point: ( 0.25 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 2.00e-05 2.00e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.779 ( 11.916 6.730 -3.048) 14.020 1.054 ( 7.558 13.180 -1.551) 15.272 1.365 ( 2.146 2.453 -0.365) 3.279 1.523 ( -0.329 -0.466 1.088) 1.228 1.593 ( 1.026 2.409 1.455) 2.996 1.704 ( 0.824 0.305 0.149) 0.892 1.775 ( -1.364 2.101 1.413) 2.876 2.088 ( -1.843 -8.683 -1.506) 9.004 2.121 ( 1.441 1.546 0.121) 2.117 2.323 ( -4.946 1.788 -0.715) 5.307 2.609 ( 7.596 6.590 0.314) 10.061 2.824 ( -6.725 -5.070 0.091) 8.422 3.015 ( -6.776 -4.262 0.710) 8.036 3.205 ( 3.080 -11.050 0.292) 11.475 3.528 ( -4.049 4.849 0.648) 6.351 3.699 ( -1.285 -6.527 -1.220) 6.763 4.800 ( -13.694 -12.507 0.348) 18.549 5.192 ( -3.717 -6.755 -0.096) 7.711 8.121 ( 4.612 5.850 -0.379) 7.458 8.284 ( 7.238 8.084 0.105) 10.851 8.744 ( -0.769 -1.645 0.076) 1.818 8.796 ( 0.730 3.096 -0.140) 3.184 8.918 ( -1.935 -0.732 0.452) 2.117 8.923 ( -1.255 -1.215 0.231) 1.762 9.095 ( 2.348 0.982 -0.271) 2.559 9.182 ( 0.457 -2.145 -0.098) 2.195 9.319 ( 4.204 5.942 0.214) 7.282 9.576 ( -2.680 -5.601 -0.686) 6.247 9.714 ( -2.509 -0.890 0.236) 2.672 9.725 ( -4.284 -2.610 0.371) 5.030 9.862 ( -1.967 -3.643 -0.300) 4.151 10.000 ( -2.202 -2.862 0.004) 3.611 10.245 ( 5.651 6.954 0.150) 8.962 10.551 ( -0.862 1.266 0.314) 1.564 10.661 ( 4.457 0.397 -0.337) 4.487 10.784 ( 2.883 5.935 -0.037) 6.599======================= Grid point 12 (8/70) =======================q-point: ( 0.38 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 2.00e-05 2.00e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.051 ( 13.191 1.662 -4.092) 13.911 1.222 ( 0.924 1.926 -0.355) 2.166 1.357 ( -0.710 -2.710 0.135) 2.805 1.496 ( -2.941 -2.068 1.926) 4.079 1.575 ( -3.327 2.156 2.690) 4.791 1.674 ( 0.363 -0.702 -0.363) 0.870 1.786 ( 1.295 -0.841 -0.924) 1.800 2.039 ( -1.990 4.830 0.348) 5.235 2.155 ( -2.119 1.899 -0.218) 2.854 2.268 ( -3.136 3.300 -1.308) 4.737 2.664 ( -3.140 -3.487 0.300) 4.702 2.894 ( -0.528 0.148 0.816) 0.983 2.929 ( 10.601 10.408 0.050) 14.856 3.150 ( 2.512 -10.799 0.535) 11.101 3.342 ( -9.923 -6.885 -0.260) 12.081 3.768 ( 8.230 -3.692 -0.660) 9.044 4.479 ( -12.827 0.490 0.363) 12.841 5.085 ( 0.279 -6.747 -0.067) 6.753 8.239 ( 1.761 4.400 -0.218) 4.745 8.463 ( 5.476 2.936 -0.087) 6.214 8.691 ( -2.521 -1.155 0.227) 2.782 8.803 ( -2.288 1.633 -0.320) 2.829 8.890 ( -0.326 0.129 0.271) 0.443 8.900 ( -1.376 1.054 0.387) 1.776 9.116 ( 0.399 -1.579 -0.190) 1.640 9.258 ( 7.619 1.094 -0.072) 7.697 9.431 ( 1.536 1.091 0.355) 1.917 9.453 ( -2.629 -5.447 -0.384) 6.061 9.620 ( -4.341 0.534 -0.295) 4.384 9.684 ( -1.561 0.702 0.374) 1.752 9.819 ( -0.397 -1.063 -0.136) 1.143 9.945 ( -0.681 -2.235 -0.013) 2.336 10.403 ( 4.841 5.264 0.102) 7.152 10.514 ( -3.667 -0.823 0.119) 3.760 10.719 ( 3.025 -2.161 -0.169) 3.721 10.862 ( 0.105 3.927 -0.011) 3.929======================= Grid point 19 (9/70) =======================q-point: ( 0.25 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 2.00e-05 2.00e-05 Number of triplets: 165Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.925 ( 4.137 7.166 0.000) 8.274 1.224 ( 1.603 2.777 0.000) 3.206 1.345 ( -1.796 -3.111 0.000) 3.592 1.511 ( -1.092 -1.891 0.000) 2.183 1.631 ( 0.604 1.047 0.000) 1.209 1.654 ( -1.345 -2.329 0.000) 2.690 1.774 ( -1.445 -2.503 0.000) 2.891 2.076 ( 4.168 7.220 0.000) 8.337 2.170 ( 1.415 2.451 0.000) 2.831 2.360 ( 1.327 2.298 0.000) 2.654 2.724 ( -3.035 -5.257 0.000) 6.071 2.836 ( 8.069 13.976 0.000) 16.138 2.928 ( -2.240 -3.881 0.000) 4.481 2.979 ( -4.768 -8.259 0.000) 9.537 3.506 ( -4.694 -8.130 0.000) 9.388 3.598 ( -2.141 -3.709 0.000) 4.283 4.622 ( -1.829 -3.168 0.000) 3.658 5.028 ( -5.025 -8.703 0.000) 10.049 8.249 ( 3.618 6.267 0.000) 7.237 8.424 ( 2.565 4.442 0.000) 5.129 8.704 ( -0.615 -1.065 0.000) 1.230 8.850 ( 0.887 1.536 0.000) 1.773 8.891 ( -0.910 -1.576 0.000) 1.820 8.920 ( 0.117 0.203 0.000) 0.235 9.135 ( -0.630 -1.090 0.000) 1.259 9.148 ( 2.121 3.674 0.000) 4.242 9.416 ( -1.593 -2.760 0.000) 3.186 9.456 ( 0.054 0.093 0.000) 0.108 9.671 ( -1.396 -2.418 0.000) 2.792 9.699 ( -0.785 -1.360 0.000) 1.570 9.819 ( -0.070 -0.121 0.000) 0.140 9.937 ( -1.800 -3.118 0.000) 3.600 10.385 ( 3.747 6.491 0.000) 7.495 10.555 ( -0.680 -1.177 0.000) 1.360 10.668 ( 0.192 0.332 0.000) 0.383 10.882 ( 2.026 3.509 0.000) 4.052======================= Grid point 20 (10/70) =======================q-point: ( 0.38 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 2.00e-05 2.00e-05 Number of triplets: 164Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.021 ( 2.124 -3.679 0.000) 4.248 1.218 ( -0.929 1.609 0.000) 1.858 1.297 ( 1.919 -3.324 -0.000) 3.838 1.477 ( 0.091 -0.157 0.000) 0.181 1.632 ( -1.374 2.381 -0.000) 2.749 1.672 ( -0.220 0.381 -0.000) 0.440 1.730 ( 1.551 -2.686 0.000) 3.101 2.188 ( -1.610 2.788 0.000) 3.220 2.191 ( -0.995 1.723 -0.000) 1.990 2.424 ( -7.921 13.720 0.000) 15.843 2.612 ( 0.274 -0.474 0.000) 0.548 2.845 ( 7.847 -13.591 -0.000) 15.693 2.895 ( 1.950 -3.378 -0.000) 3.901 3.205 ( -4.609 7.983 -0.000) 9.218 3.239 ( -2.555 4.426 -0.000) 5.111 3.552 ( 8.683 -15.040 0.000) 17.367 4.628 ( -6.183 10.710 -0.000) 12.366 4.910 ( 5.657 -9.797 0.000) 11.313 8.333 ( -2.584 4.475 0.000) 5.168 8.447 ( 1.913 -3.313 0.000) 3.825 8.713 ( -1.024 1.774 0.000) 2.049 8.845 ( -1.622 2.810 -0.000) 3.245 8.880 ( 0.206 -0.357 0.000) 0.412 8.920 ( 0.758 -1.313 0.000) 1.516 9.120 ( -2.103 3.642 0.000) 4.205 9.266 ( 3.614 -6.260 -0.000) 7.229 9.275 ( 0.967 -1.675 0.000) 1.934 9.503 ( -1.013 1.755 0.000) 2.027 9.639 ( -0.867 1.501 -0.000) 1.734 9.680 ( 0.790 -1.368 0.000) 1.580 9.831 ( -1.105 1.914 0.000) 2.210 9.895 ( 1.402 -2.428 0.000) 2.804 10.488 ( -0.635 1.099 -0.000) 1.269 10.507 ( -0.961 1.664 0.000) 1.921 10.672 ( 1.168 -2.023 -0.000) 2.336 10.918 ( -0.850 1.471 -0.000) 1.699======================= Grid point 73 (11/70) =======================q-point: ( 0.00 0.00 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 2.00e-05 2.00e-05 Number of triplets: 70Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.289 ( 0.000 0.000 14.257) 14.257 0.289 ( 0.000 0.000 14.257) 14.257 0.378 ( 0.000 0.000 18.481) 18.481 1.561 ( -0.000 0.000 -2.107) 2.107 1.561 ( 0.000 0.000 -2.107) 2.107 1.599 ( 0.000 -0.000 -0.645) 0.645 1.599 ( 0.000 0.000 -0.645) 0.645 2.138 ( 0.000 0.000 -5.039) 5.039 2.478 ( 0.000 -0.000 0.164) 0.164 2.478 ( 0.000 0.000 0.164) 0.164 2.529 ( 0.000 0.000 -0.381) 0.381 3.207 ( -0.000 -0.000 -0.615) 0.615 3.207 ( 0.000 0.000 -0.615) 0.615 3.325 ( 0.000 0.000 1.263) 1.263 3.525 ( 0.000 0.000 -0.488) 0.488 4.203 ( 0.000 0.000 -0.827) 0.827 5.445 ( 0.000 0.000 -0.108) 0.108 5.445 ( 0.000 0.000 -0.108) 0.108 7.863 ( 0.000 0.000 0.271) 0.271 7.863 ( 0.000 0.000 0.271) 0.271 8.665 ( 0.000 -0.000 -0.173) 0.173 8.665 ( -0.000 0.000 -0.173) 0.173 9.022 ( 0.000 -0.000 -0.598) 0.598 9.022 ( 0.000 -0.000 -0.598) 0.598 9.060 ( 0.000 0.000 0.049) 0.049 9.145 ( 0.000 0.000 0.608) 0.608 9.225 ( 0.000 0.000 0.264) 0.264 9.741 ( 0.000 0.000 1.768) 1.768 9.741 ( 0.000 0.000 1.768) 1.768 9.819 ( 0.000 0.000 -1.277) 1.277 9.946 ( 0.000 0.000 0.951) 0.951 10.126 ( 0.000 0.000 -0.627) 0.627 10.126 ( 0.000 0.000 -0.627) 0.627 10.427 ( 0.000 0.000 0.608) 0.608 10.457 ( 0.000 -0.000 0.383) 0.383 10.457 ( 0.000 0.000 0.383) 0.383======================= Grid point 74 (12/70) =======================q-point: ( 0.12 0.00 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 2.00e-05 2.00e-05 Number of triplets: 164Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.392 ( 6.561 3.788 8.779) 11.596 0.460 ( 12.839 7.413 6.315) 16.114 0.806 ( 24.613 14.210 7.825) 29.478 1.539 ( -0.675 -0.390 -1.924) 2.076 1.567 ( -0.390 -0.225 -0.869) 0.979 1.609 ( 1.409 0.814 -1.352) 2.116 1.664 ( 3.616 2.088 -1.917) 4.595 2.107 ( -1.499 -0.866 -4.361) 4.692 2.404 ( -5.197 -3.001 4.992) 7.806 2.442 ( -3.255 -1.879 0.179) 3.763 2.490 ( -1.328 -0.767 -2.000) 2.520 3.126 ( -6.350 -3.666 -0.682) 7.364 3.244 ( -0.133 -0.077 -0.395) 0.424 3.277 ( -1.604 -0.926 0.346) 1.885 3.495 ( -2.260 -1.305 -0.415) 2.643 4.060 ( -8.968 -5.178 2.807) 10.729 5.345 ( -8.879 -5.126 -0.393) 10.260 5.399 ( -3.709 -2.141 -0.185) 4.287 7.899 ( 3.465 2.000 -0.144) 4.003 7.953 ( 6.761 3.903 0.716) 7.840 8.690 ( 1.894 1.093 -0.054) 2.188 8.696 ( 2.562 1.479 -0.202) 2.965 8.990 ( -2.298 -1.327 -0.943) 2.816 8.995 ( -1.830 -1.057 -0.443) 2.159 9.110 ( 3.778 2.181 0.061) 4.362 9.125 ( -1.418 -0.819 1.047) 1.944 9.221 ( -0.475 -0.274 -0.037) 0.549 9.707 ( -2.681 -1.548 0.988) 3.250 9.796 ( -1.463 -0.845 -0.647) 1.809 9.864 ( 4.448 2.568 -1.339) 5.308 9.917 ( -1.004 -0.580 0.143) 1.168 10.077 ( -3.100 -1.790 -0.737) 3.654 10.103 ( -1.931 -1.115 -0.538) 2.294 10.483 ( 2.565 1.481 -0.221) 2.970 10.506 ( 5.029 2.903 0.308) 5.815 10.529 ( 5.186 2.994 0.405) 6.002======================= Grid point 75 (13/70) =======================q-point: ( 0.25 0.00 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 2.00e-05 2.00e-05 Number of triplets: 165Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.584 ( 9.586 5.534 -1.190) 11.133 0.778 ( 13.481 7.783 1.486) 15.637 1.272 ( 11.677 6.742 2.069) 13.641 1.556 ( -0.531 -0.307 0.089) 0.620 1.561 ( 3.635 2.098 0.387) 4.215 1.652 ( 2.190 1.264 -1.703) 3.048 1.755 ( 4.300 2.483 -0.601) 5.001 2.087 ( -0.211 -0.122 -3.606) 3.614 2.250 ( -7.435 -4.293 2.076) 8.833 2.321 ( -7.065 -4.079 -0.059) 8.158 2.516 ( 4.605 2.659 -0.923) 5.397 2.937 ( -9.026 -5.211 -0.154) 10.424 3.120 ( -6.772 -3.910 1.336) 7.932 3.346 ( 4.144 2.393 -0.323) 4.796 3.439 ( -2.128 -1.229 -0.210) 2.466 3.833 ( -9.783 -5.648 1.768) 11.434 5.045 ( -16.133 -9.314 0.097) 18.629 5.287 ( -5.390 -3.112 -0.265) 6.229 8.013 ( 5.976 3.450 -0.326) 6.908 8.150 ( 9.461 5.462 0.771) 10.952 8.740 ( 2.038 1.177 0.117) 2.356 8.760 ( 1.953 1.128 0.025) 2.255 8.939 ( -1.738 -1.003 -1.043) 2.262 8.946 ( -2.206 -1.273 -0.128) 2.550 9.099 ( -0.062 -0.036 1.197) 1.199 9.202 ( -0.935 -0.540 -0.438) 1.165 9.227 ( 5.903 3.408 0.339) 6.824 9.629 ( -3.590 -2.073 -0.162) 4.149 9.759 ( -1.837 -1.060 0.329) 2.146 9.798 ( -5.919 -3.417 0.932) 6.898 9.903 ( -3.305 -1.908 -1.818) 4.227 10.043 ( -2.944 -1.700 -0.461) 3.431 10.132 ( 7.244 4.183 0.385) 8.374 10.535 ( 1.516 0.875 0.489) 1.817 10.631 ( 5.007 2.891 -0.780) 5.835 10.666 ( 5.856 3.381 0.136) 6.764======================= Grid point 76 (14/70) =======================q-point: ( 0.38 0.00 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 2.00e-05 2.00e-05 Number of triplets: 164Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.838 ( 12.136 7.007 -6.718) 15.541 1.062 ( 10.114 5.839 -0.267) 11.681 1.371 ( 0.306 0.177 -0.401) 0.535 1.546 ( -0.291 -0.168 0.678) 0.757 1.655 ( 2.640 1.524 1.996) 3.643 1.717 ( 3.819 2.205 -1.491) 4.655 1.765 ( -6.454 -3.726 3.394) 8.189 2.086 ( -0.802 -0.463 -3.530) 3.650 2.120 ( -9.701 -5.601 -0.274) 11.205 2.152 ( 1.522 0.879 -2.253) 2.857 2.737 ( 13.664 7.889 0.935) 15.806 2.747 ( -6.381 -3.684 0.353) 7.377 2.970 ( -5.579 -3.221 1.230) 6.558 3.354 ( -7.275 -4.200 1.186) 8.484 3.404 ( -0.833 -0.481 0.059) 0.963 3.722 ( 4.222 2.437 0.059) 4.875 4.628 ( -18.406 -10.627 0.482) 21.259 5.172 ( -3.932 -2.270 -0.259) 4.548 8.154 ( 5.429 3.135 -0.279) 6.276 8.370 ( 8.895 5.135 0.532) 10.284 8.747 ( -3.179 -1.835 0.412) 3.694 8.770 ( 0.358 0.207 -0.025) 0.414 8.903 ( -1.265 -0.730 0.809) 1.669 8.905 ( -1.319 -0.761 -0.853) 1.746 9.130 ( 1.039 0.600 0.395) 1.264 9.218 ( 4.058 2.343 -0.257) 4.693 9.366 ( 5.438 3.140 0.628) 6.310 9.557 ( -2.319 -1.339 -1.130) 2.907 9.631 ( -7.953 -4.592 0.465) 9.195 9.709 ( -2.286 -1.320 0.755) 2.745 9.836 ( -1.972 -1.139 -0.967) 2.474 9.978 ( -2.330 -1.345 -0.364) 2.715 10.310 ( 7.223 4.170 0.453) 8.352 10.537 ( -1.473 -0.850 0.521) 1.779 10.728 ( 3.168 1.829 -0.831) 3.751 10.780 ( 3.557 2.054 -0.124) 4.110======================= Grid point 77 (15/70) =======================q-point: (-0.50 0.00 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 2.00e-05 2.00e-05 Number of triplets: 165Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.136 ( 12.213 7.051 -6.666) 15.598 1.214 ( 2.314 1.336 0.193) 2.679 1.334 ( -4.485 -2.589 -1.791) 5.479 1.528 ( -1.718 -0.992 0.271) 2.002 1.544 ( -8.185 -4.726 5.775) 11.076 1.690 ( 0.460 0.266 1.005) 1.137 1.831 ( 1.459 0.842 0.266) 1.706 1.934 ( -0.568 -0.328 -1.109) 1.289 2.084 ( 0.829 0.478 -2.477) 2.655 2.219 ( 2.551 1.473 -2.220) 3.689 2.664 ( -0.375 -0.217 0.144) 0.457 2.882 ( -1.441 -0.832 0.246) 1.682 3.067 ( -14.576 -8.416 0.829) 16.852 3.074 ( 13.248 7.648 1.335) 15.355 3.396 ( 0.005 0.003 0.194) 0.194 3.892 ( 2.054 1.186 0.381) 2.402 4.316 ( -1.370 -0.791 0.290) 1.609 5.124 ( 0.115 0.066 -0.163) 0.210 8.231 ( 0.494 0.285 0.050) 0.572 8.519 ( 0.558 0.322 0.589) 0.872 8.658 ( -0.947 -0.547 0.198) 1.111 8.773 ( 0.589 0.340 -0.221) 0.715 8.883 ( -0.732 -0.422 1.409) 1.643 8.883 ( -0.408 -0.236 -1.109) 1.205 9.138 ( 0.327 0.189 0.236) 0.446 9.336 ( 0.642 0.371 0.120) 0.751 9.432 ( -1.160 -0.670 0.079) 1.342 9.479 ( -0.715 -0.413 0.060) 0.828 9.547 ( 2.375 1.371 -0.640) 2.816 9.665 ( -1.112 -0.642 0.575) 1.407 9.816 ( 0.311 0.180 -0.612) 0.710 9.949 ( 0.029 0.017 -0.256) 0.258 10.429 ( -0.380 -0.220 0.011) 0.439 10.482 ( -0.075 -0.043 0.627) 0.633 10.772 ( 0.523 0.302 -0.444) 0.749 10.821 ( -0.166 -0.096 -0.327) 0.379======================= Grid point 79 (16/70) =======================q-point: (-0.38 0.00 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 2.00e-05 2.00e-05 Number of triplets: 164Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.059 ( -13.534 -7.814 1.684) 15.719 1.146 ( -8.297 -4.791 3.336) 10.145 1.402 ( 2.931 1.692 -1.672) 3.774 1.478 ( 2.638 1.523 -0.807) 3.151 1.489 ( -0.466 -0.269 -1.211) 1.325 1.692 ( 0.341 0.197 -0.248) 0.466 1.739 ( -3.822 -2.207 -1.087) 4.545 2.108 ( 0.147 0.085 -1.569) 1.578 2.126 ( 10.022 5.786 -0.001) 11.572 2.250 ( 0.500 0.289 0.771) 0.964 2.706 ( -13.169 -7.603 -0.448) 15.213 2.738 ( 6.564 3.790 -0.068) 7.579 2.929 ( 4.372 2.524 -0.632) 5.088 3.318 ( 5.780 3.337 -0.125) 6.676 3.404 ( 0.830 0.479 0.062) 0.960 3.780 ( -3.268 -1.887 2.240) 4.389 4.605 ( 18.515 10.690 -0.478) 21.385 5.176 ( 4.050 2.338 -0.075) 4.678 8.175 ( -4.777 -2.758 0.593) 5.548 8.369 ( -9.560 -5.519 0.486) 11.049 8.729 ( 3.054 1.763 -0.364) 3.545 8.792 ( -0.196 -0.113 0.833) 0.863 8.876 ( 1.032 0.596 -0.224) 1.213 8.892 ( 1.283 0.741 -1.210) 1.913 9.143 ( -0.731 -0.422 0.921) 1.249 9.226 ( -4.202 -2.426 -0.033) 4.853 9.346 ( -5.148 -2.972 -0.244) 5.950 9.617 ( 7.700 4.446 -0.031) 8.892 9.620 ( 2.774 1.602 1.381) 3.488 9.670 ( 1.786 1.031 -0.723) 2.185 9.849 ( 2.444 1.411 -0.494) 2.865 9.978 ( 2.281 1.317 -0.303) 2.651 10.301 ( -7.412 -4.280 0.013) 8.559 10.527 ( 0.985 0.569 0.136) 1.146 10.751 ( -2.381 -1.375 0.128) 2.752 10.772 ( -3.858 -2.227 -0.461) 4.478======================= Grid point 80 (17/70) =======================q-point: (-0.25 0.00 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 2.00e-05 2.00e-05 Number of triplets: 165Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.735 ( -13.512 -7.801 3.524) 15.995 0.871 ( -14.115 -8.149 5.712) 17.271 1.251 ( -15.047 -8.687 2.564) 17.563 1.504 ( 1.234 0.712 -1.927) 2.397 1.543 ( 1.259 0.727 -1.398) 2.016 1.670 ( -2.337 -1.350 -1.375) 3.029 1.705 ( -0.888 -0.512 -1.786) 2.059 2.069 ( -0.943 -0.545 -2.989) 3.181 2.297 ( 3.570 2.061 3.241) 5.244 2.325 ( 6.677 3.855 0.034) 7.710 2.524 ( -2.642 -1.525 -1.415) 3.363 2.942 ( 9.731 5.618 0.044) 11.236 3.075 ( 7.278 4.202 -0.745) 8.437 3.327 ( -2.679 -1.547 -0.685) 3.168 3.439 ( 2.108 1.217 -0.221) 2.444 3.864 ( 8.157 4.709 2.695) 9.796 5.029 ( 16.537 9.547 -0.526) 19.102 5.292 ( 5.332 3.079 -0.057) 6.158 8.042 ( -5.972 -3.448 0.888) 6.953 8.134 ( -9.949 -5.744 0.075) 11.489 8.748 ( -1.360 -0.785 -0.479) 1.642 8.749 ( -2.707 -1.563 0.519) 3.169 8.932 ( 2.909 1.679 -0.703) 3.432 8.936 ( 2.156 1.245 -1.066) 2.709 9.105 ( -0.426 -0.246 1.332) 1.420 9.208 ( 0.759 0.438 -0.175) 0.894 9.217 ( -5.451 -3.147 -0.056) 6.294 9.677 ( 2.486 1.436 1.919) 3.454 9.731 ( 2.697 1.557 -0.948) 3.255 9.778 ( 5.668 3.273 0.153) 6.547 9.922 ( 3.311 1.912 -1.133) 3.988 10.042 ( 2.883 1.665 -0.484) 3.364 10.122 ( -6.995 -4.039 -0.009) 8.077 10.516 ( -1.674 -0.966 -0.174) 1.940 10.652 ( -6.002 -3.465 -0.439) 6.945 10.664 ( -4.891 -2.824 0.596) 5.679======================= Grid point 81 (18/70) =======================q-point: (-0.12 0.00 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 2.00e-05 2.00e-05 Number of triplets: 164Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.448 ( -10.558 -6.095 8.184) 14.683 0.527 ( -14.385 -8.305 8.926) 18.856 0.757 ( -24.178 -13.959 6.886) 28.755 1.534 ( 1.242 0.717 -2.095) 2.539 1.564 ( 0.561 0.324 -1.209) 1.372 1.625 ( -1.531 -0.884 -1.068) 2.065 1.648 ( -3.138 -1.812 -2.074) 4.175 2.099 ( 2.349 1.356 -4.374) 5.147 2.395 ( 4.721 2.726 4.725) 7.214 2.439 ( 3.222 1.860 0.044) 3.721 2.513 ( 0.535 0.309 -1.534) 1.654 3.138 ( 6.154 3.553 -0.192) 7.109 3.211 ( 2.226 1.285 -1.567) 3.010 3.287 ( 0.954 0.551 0.784) 1.352 3.494 ( 2.278 1.315 -0.427) 2.665 4.066 ( 8.346 4.819 2.826) 10.043 5.338 ( 9.306 5.373 -0.549) 10.760 5.402 ( 3.590 2.073 -0.074) 4.146 7.919 ( -4.132 -2.385 0.723) 4.825 7.935 ( -6.366 -3.675 -0.049) 7.351 8.689 ( -2.062 -1.191 -0.077) 2.383 8.696 ( -2.287 -1.321 -0.168) 2.647 8.990 ( 2.316 1.337 -0.969) 2.844 8.992 ( 2.099 1.212 -0.544) 2.485 9.109 ( -3.596 -2.076 0.002) 4.153 9.126 ( 1.359 0.785 1.062) 1.895 9.223 ( 0.329 0.190 0.026) 0.381 9.728 ( 1.493 0.862 1.945) 2.599 9.788 ( 2.242 1.294 -1.079) 2.804 9.842 ( -2.885 -1.666 -1.701) 3.741 9.928 ( -0.471 -0.272 0.039) 0.545 10.080 ( 3.119 1.801 -0.712) 3.672 10.101 ( 1.978 1.142 -0.608) 2.364 10.466 ( -2.215 -1.279 -0.267) 2.571 10.517 ( -4.915 -2.838 -0.109) 5.677 10.534 ( -5.649 -3.261 0.909) 6.586======================= Grid point 83 (19/70) =======================q-point: ( 0.12 0.12 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 2.00e-05 2.00e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.564 ( 0.804 12.125 4.623) 13.002 0.762 ( 5.683 17.548 2.711) 18.644 1.164 ( 12.028 17.550 3.641) 21.586 1.526 ( 1.172 -0.580 -0.991) 1.641 1.560 ( 0.245 -0.522 -0.876) 1.049 1.644 ( 0.525 2.385 -1.374) 2.802 1.714 ( 3.096 2.599 -1.461) 4.298 2.077 ( 0.257 -1.365 -3.880) 4.122 2.284 ( -5.539 -7.707 2.963) 9.943 2.393 ( -1.656 -2.858 0.608) 3.359 2.497 ( -0.169 1.556 -1.474) 2.150 2.998 ( -5.040 -8.208 -0.202) 9.634 3.182 ( -1.413 -7.028 0.742) 7.207 3.247 ( -1.326 -1.744 -0.874) 2.359 3.480 ( 0.773 1.079 -0.425) 1.394 3.905 ( -6.403 -9.175 2.445) 11.452 5.138 ( -7.719 -14.593 -0.286) 16.512 5.320 ( -3.425 -5.519 -0.157) 6.497 7.990 ( 2.330 6.354 0.203) 6.771 8.084 ( 5.948 8.765 0.493) 10.604 8.732 ( 0.840 2.245 -0.205) 2.406 8.740 ( 2.212 2.770 0.151) 3.548 8.948 ( -1.192 -2.405 -1.060) 2.886 8.960 ( -0.880 -2.188 -0.433) 2.398 9.099 ( -0.787 -1.085 1.197) 1.797 9.192 ( 3.466 5.477 0.157) 6.483 9.207 ( -0.926 -1.202 -0.230) 1.534 9.672 ( -3.645 -2.512 1.015) 4.542 9.751 ( -0.096 -2.624 -0.382) 2.654 9.832 ( -1.515 -4.316 0.739) 4.633 9.927 ( -2.412 -2.443 -2.070) 4.009 10.061 ( -1.577 -2.859 -0.506) 3.304 10.090 ( 3.533 5.520 0.267) 6.559 10.523 ( 2.532 1.931 -0.215) 3.192 10.574 ( 1.360 4.435 0.258) 4.646 10.652 ( 3.803 7.043 -0.029) 8.005======================= Grid point 84 (20/70) =======================q-point: ( 0.25 0.12 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 2.00e-05 2.00e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.733 ( 6.130 9.194 -1.498) 11.151 1.031 ( 5.909 13.558 -0.409) 14.795 1.361 ( 1.095 1.300 -0.204) 1.712 1.545 ( 0.109 -0.823 0.525) 0.982 1.613 ( 4.071 2.147 0.953) 4.700 1.686 ( 1.610 1.387 -1.457) 2.577 1.801 ( 1.557 1.334 0.495) 2.109 2.060 ( -3.243 -5.635 -1.584) 6.692 2.110 ( -0.343 -1.595 -0.846) 1.838 2.307 ( -6.580 1.065 -0.907) 6.727 2.613 ( 8.894 7.608 0.358) 11.709 2.828 ( -6.389 -4.877 0.207) 8.040 3.033 ( -6.330 -4.913 1.045) 8.081 3.207 ( 3.941 -11.332 -0.065) 11.997 3.537 ( -2.434 5.708 0.135) 6.207 3.699 ( -3.808 -7.028 1.233) 8.088 4.805 ( -13.177 -12.711 0.159) 18.310 5.188 ( -3.812 -6.714 -0.272) 7.726 8.117 ( 4.209 6.347 -0.027) 7.615 8.290 ( 7.236 7.791 0.519) 10.645 8.744 ( -0.437 -1.563 -0.062) 1.624 8.798 ( 0.339 2.838 0.329) 2.877 8.916 ( -0.651 -0.948 -0.933) 1.481 8.924 ( -1.259 -0.899 0.106) 1.551 9.103 ( 1.732 0.875 0.954) 2.162 9.177 ( 0.438 -1.888 -0.363) 1.972 9.325 ( 4.548 5.803 0.386) 7.383 9.569 ( -3.679 -4.595 0.107) 5.887 9.718 ( -3.057 -2.114 0.251) 3.726 9.733 ( -3.373 -2.592 0.381) 4.271 9.847 ( -1.838 -3.007 -1.109) 3.695 9.996 ( -2.167 -2.839 -0.413) 3.596 10.250 ( 5.865 6.853 0.378) 9.028 10.558 ( -0.592 0.915 0.325) 1.137 10.652 ( 4.055 0.633 -0.516) 4.136 10.781 ( 2.860 5.931 -0.220) 6.588======================= Grid point 85 (21/70) =======================q-point: ( 0.38 0.12 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 2.00e-05 2.00e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.965 ( 11.468 5.790 -4.353) 13.564 1.206 ( 2.285 4.939 -0.752) 5.494 1.352 ( -0.574 -2.167 -0.501) 2.297 1.511 ( -2.072 -5.360 -0.152) 5.749 1.649 ( -4.872 -3.115 3.273) 6.645 1.676 ( 1.545 0.287 0.760) 1.746 1.774 ( 1.446 0.042 -0.123) 1.452 2.030 ( -0.949 5.285 -1.128) 5.487 2.129 ( -2.498 1.846 -2.309) 3.870 2.228 ( -3.021 4.667 -2.414) 6.061 2.673 ( -3.567 -3.430 0.548) 4.978 2.909 ( -2.946 -2.374 0.642) 3.838 2.942 ( 12.518 11.748 1.188) 17.209 3.163 ( 3.386 -11.153 0.683) 11.675 3.348 ( -11.134 -6.584 0.869) 12.965 3.762 ( 8.685 -2.774 0.105) 9.118 4.486 ( -12.884 -0.087 0.309) 12.888 5.082 ( 0.380 -6.724 -0.259) 6.740 8.236 ( 1.884 4.743 -0.015) 5.103 8.466 ( 5.450 2.956 0.420) 6.215 8.695 ( -2.375 -1.430 0.242) 2.783 8.798 ( -2.243 1.722 -0.180) 2.833 8.886 ( -0.797 -0.916 -0.769) 1.437 8.913 ( -1.120 1.593 1.030) 2.203 9.116 ( 0.529 -1.444 0.141) 1.545 9.259 ( 7.533 1.554 0.235) 7.695 9.439 ( 0.872 -1.870 0.496) 2.123 9.450 ( -1.764 -2.169 0.068) 2.796 9.610 ( -4.818 0.779 -0.596) 4.917 9.693 ( -1.488 -0.202 0.362) 1.545 9.811 ( -0.287 -0.684 -0.624) 0.970 9.942 ( -0.630 -2.166 -0.265) 2.271 10.408 ( 4.708 5.080 0.313) 6.933 10.519 ( -3.695 -1.050 0.332) 3.855 10.711 ( 3.195 -2.009 -0.634) 3.827 10.859 ( 0.099 3.948 -0.262) 3.958======================= Grid point 86 (22/70) =======================q-point: (-0.50 0.12 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 2.00e-05 2.00e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.118 ( -5.284 -10.710 2.535) 12.209 1.213 ( 2.600 1.494 -0.989) 3.157 1.324 ( 2.001 0.835 -3.528) 4.141 1.449 ( 1.862 -0.111 -1.580) 2.445 1.578 ( -4.316 2.713 2.211) 5.557 1.684 ( 0.217 -0.724 0.458) 0.884 1.804 ( -0.220 -0.870 0.862) 1.244 2.018 ( -1.956 3.710 -1.614) 4.494 2.141 ( -0.442 3.347 -1.422) 3.663 2.270 ( 0.657 4.711 -1.124) 4.888 2.662 ( 4.239 0.944 0.110) 4.344 2.883 ( -1.944 0.354 -0.241) 1.991 2.936 ( -14.040 -3.870 0.680) 14.579 3.145 ( 7.949 -7.816 0.080) 11.148 3.356 ( 10.237 5.287 1.096) 11.574 3.785 ( 0.339 -8.937 1.049) 9.005 4.473 ( 5.488 11.347 -0.217) 12.606 5.084 ( 5.815 -3.619 -0.163) 6.851 8.244 ( -4.296 0.800 0.330) 4.382 8.469 ( -5.257 -3.470 0.549) 6.323 8.687 ( 1.937 1.638 -0.102) 2.539 8.807 ( 0.491 2.993 0.024) 3.033 8.878 ( 0.550 -0.195 -1.070) 1.219 8.901 ( -2.036 1.707 0.724) 2.754 9.123 ( 1.567 -0.972 0.439) 1.895 9.261 ( -4.718 -6.037 0.208) 7.665 9.427 ( -2.600 -0.179 -0.050) 2.607 9.463 ( 6.889 -0.418 0.646) 6.932 9.619 ( 2.344 3.746 -0.345) 4.433 9.681 ( -0.477 1.629 0.066) 1.698 9.816 ( 1.260 -0.136 -0.483) 1.357 9.943 ( 2.222 -0.517 -0.218) 2.291 10.403 ( -7.103 -1.482 0.108) 7.257 10.515 ( 2.341 2.479 0.196) 3.415 10.717 ( 0.727 -3.679 -0.372) 3.768 10.859 ( -3.448 1.933 -0.251) 3.961======================= Grid point 87 (23/70) =======================q-point: (-0.38 0.12 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 2.00e-05 2.00e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.842 ( -10.948 -10.270 2.918) 15.292 1.082 ( -13.235 -2.746 1.446) 13.594 1.373 ( -1.467 -1.565 0.051) 2.146 1.518 ( 0.519 1.913 0.288) 2.003 1.553 ( -2.081 3.672 -1.810) 4.593 1.685 ( -0.269 -0.440 -1.204) 1.310 1.754 ( -3.878 2.719 -1.226) 4.892 2.101 ( -3.012 -0.749 -1.838) 3.607 2.117 ( 10.002 -3.326 1.256) 10.615 2.332 ( 1.374 3.701 0.030) 3.948 2.599 ( -10.096 -2.650 -0.394) 10.445 2.824 ( 7.799 3.464 0.019) 8.534 3.006 ( 6.825 5.032 -0.204) 8.482 3.198 ( 7.761 -7.897 -0.299) 11.076 3.518 ( -2.368 5.664 -0.387) 6.152 3.738 ( 6.582 -2.803 2.454) 7.563 4.793 ( 17.575 6.100 -0.332) 18.606 5.191 ( 7.756 -0.295 -0.133) 7.763 8.131 ( -7.153 -1.581 0.576) 7.349 8.286 ( -10.822 -2.142 0.337) 11.037 8.740 ( 1.811 0.010 -0.275) 1.832 8.804 ( -3.358 0.520 0.634) 3.457 8.904 ( 1.118 1.231 -0.974) 1.927 8.912 ( 2.090 1.366 -0.650) 2.580 9.112 ( -1.950 -1.742 1.272) 2.908 9.180 ( 1.686 -1.605 -0.303) 2.347 9.317 ( -7.239 -0.279 0.041) 7.245 9.594 ( 6.835 -1.389 1.165) 7.071 9.705 ( 1.403 1.731 -0.599) 2.307 9.725 ( 4.611 3.327 0.326) 5.695 9.857 ( 3.917 -0.627 -0.742) 4.036 9.996 ( 3.480 0.451 -0.383) 3.530 10.244 ( -8.998 -1.173 0.119) 9.075 10.547 ( -0.876 1.443 -0.099) 1.691 10.664 ( -2.285 -3.833 -0.025) 4.463 10.782 ( -6.495 0.438 -0.168) 6.512======================= Grid point 92 (24/70) =======================q-point: ( 0.25 0.25 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 2.00e-05 2.00e-05 Number of triplets: 290Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.935 ( 0.099 9.743 0.732) 9.771 1.221 ( 1.499 3.835 -0.122) 4.120 1.332 ( -1.055 -3.487 -0.973) 3.771 1.483 ( -1.053 -5.759 -2.836) 6.505 1.634 ( 3.497 0.709 1.071) 3.725 1.670 ( -1.092 -0.856 0.642) 1.529 1.788 ( -2.727 -2.346 1.163) 3.781 2.057 ( 4.032 6.233 -1.648) 7.604 2.154 ( 0.842 3.087 -1.648) 3.600 2.345 ( 0.085 3.005 -1.517) 3.367 2.730 ( -2.480 -5.243 0.488) 5.821 2.847 ( 9.153 13.217 0.992) 16.107 2.934 ( -1.720 -4.361 0.553) 4.721 2.977 ( -4.694 -7.716 -0.172) 9.033 3.527 ( -2.919 -8.910 1.930) 9.572 3.598 ( -4.493 -2.383 -0.051) 5.086 4.622 ( -1.462 -3.455 -0.062) 3.752 5.026 ( -5.170 -8.648 -0.270) 10.079 8.252 ( 3.306 6.425 0.297) 7.232 8.428 ( 2.530 4.430 0.367) 5.114 8.704 ( -0.393 -1.096 -0.047) 1.165 8.846 ( -0.107 1.291 -0.449) 1.371 8.891 ( -0.085 -1.942 -0.049) 1.944 8.918 ( 0.774 0.514 -0.012) 0.929 9.134 ( -1.113 -0.333 -0.082) 1.164 9.159 ( 2.434 3.289 0.981) 4.207 9.421 ( -1.178 -2.056 0.477) 2.418 9.460 ( -0.551 -0.498 0.440) 0.864 9.668 ( -1.411 -2.587 -0.283) 2.960 9.697 ( -0.827 -1.614 -0.184) 1.823 9.814 ( -0.034 0.192 -0.403) 0.448 9.935 ( -1.789 -3.022 -0.272) 3.522 10.388 ( 3.853 6.397 0.262) 7.473 10.556 ( -0.394 -1.335 0.041) 1.392 10.663 ( -0.219 0.375 -0.516) 0.675 10.880 ( 2.006 3.528 -0.218) 4.065======================= Grid point 93 (25/70) =======================q-point: ( 0.38 0.25 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 2.00e-05 2.00e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.035 ( 3.727 -0.675 1.259) 3.991 1.220 ( -2.256 0.475 0.171) 2.312 1.295 ( 1.655 -3.215 -0.155) 3.620 1.422 ( 0.098 -1.072 -4.576) 4.701 1.652 ( -1.329 1.367 1.356) 2.340 1.679 ( -0.601 0.301 0.628) 0.920 1.738 ( 2.269 -2.194 0.841) 3.266 2.157 ( -2.763 1.975 -2.566) 4.257 2.177 ( 0.331 2.151 -1.767) 2.803 2.417 ( -7.301 14.655 -0.687) 16.388 2.620 ( -0.461 -0.656 0.688) 1.057 2.841 ( 7.476 -13.281 -0.299) 15.244 2.900 ( 2.095 -3.949 0.510) 4.500 3.213 ( -5.990 7.178 0.707) 9.376 3.259 ( -1.437 5.231 1.829) 5.724 3.559 ( 8.929 -14.793 0.761) 17.295 4.626 ( -6.286 10.528 -0.178) 12.263 4.907 ( 5.739 -9.765 -0.274) 11.330 8.336 ( -2.494 4.587 0.243) 5.227 8.451 ( 1.941 -3.382 0.350) 3.915 8.714 ( -1.090 1.725 0.087) 2.042 8.841 ( -1.090 2.696 -0.418) 2.938 8.872 ( -0.504 -0.217 -0.698) 0.888 8.925 ( 1.004 -1.736 0.397) 2.044 9.127 ( -2.132 3.900 0.661) 4.494 9.273 ( 0.850 -7.332 0.747) 7.419 9.280 ( 3.646 -0.271 0.524) 3.693 9.506 ( -1.108 1.682 0.309) 2.037 9.633 ( -0.885 1.594 -0.538) 1.901 9.677 ( 0.922 -1.587 -0.290) 1.858 9.828 ( -1.177 2.042 -0.232) 2.369 9.894 ( 1.413 -2.398 -0.146) 2.787 10.491 ( -0.497 1.007 0.266) 1.154 10.507 ( -1.185 1.643 -0.012) 2.026 10.665 ( 1.313 -2.056 -0.672) 2.530 10.916 ( -0.852 1.490 -0.210) 1.730======================= Grid point 146 (26/70) =======================q-point: ( 0.00 0.00 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 2.00e-05 2.00e-05 Number of triplets: 70Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.553 ( -0.000 -0.000 12.374) 12.374 0.553 ( 0.000 -0.000 12.374) 12.374 0.713 ( 0.000 0.000 15.241) 15.241 1.509 ( -0.000 0.000 -3.062) 3.062 1.509 ( 0.000 0.000 -3.062) 3.062 1.575 ( 0.000 0.000 -1.803) 1.803 1.575 ( 0.000 0.000 -1.803) 1.803 2.021 ( 0.000 0.000 -6.216) 6.216 2.482 ( 0.000 -0.000 0.247) 0.247 2.482 ( 0.000 0.000 0.247) 0.247 2.505 ( 0.000 0.000 -1.999) 1.999 3.191 ( 0.000 -0.000 -0.963) 0.963 3.191 ( 0.000 0.000 -0.963) 0.963 3.355 ( 0.000 0.000 1.560) 1.560 3.512 ( 0.000 0.000 -0.751) 0.751 4.184 ( 0.000 0.000 -1.062) 1.062 5.442 ( 0.000 0.000 -0.153) 0.153 5.442 ( 0.000 0.000 -0.153) 0.153 7.870 ( -0.000 0.000 0.441) 0.441 7.870 ( 0.000 0.000 0.441) 0.441 8.661 ( 0.000 -0.000 -0.194) 0.194 8.661 ( -0.000 0.000 -0.194) 0.194 9.006 ( -0.000 -0.000 -0.937) 0.937 9.006 ( 0.000 -0.000 -0.937) 0.937 9.062 ( 0.000 0.000 0.096) 0.096 9.160 ( 0.000 0.000 0.826) 0.826 9.233 ( 0.000 0.000 0.517) 0.517 9.786 ( 0.000 0.000 -1.983) 1.983 9.787 ( 0.000 0.000 2.643) 2.643 9.787 ( 0.000 0.000 2.643) 2.643 9.971 ( 0.000 0.000 1.454) 1.454 10.110 ( 0.000 -0.000 -0.871) 0.871 10.110 ( 0.000 0.000 -0.871) 0.871 10.443 ( 0.000 0.000 0.899) 0.899 10.466 ( 0.000 0.000 0.516) 0.516 10.466 ( 0.000 0.000 0.516) 0.516======================= Grid point 147 (27/70) =======================q-point: ( 0.12 0.00 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 2.00e-05 2.00e-05 Number of triplets: 164Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.605 ( 0.074 0.043 11.729) 11.729 0.618 ( 7.280 4.203 8.936) 12.268 0.968 ( 18.087 10.443 7.639) 22.238 1.500 ( 0.665 0.384 -1.907) 2.056 1.528 ( 0.644 0.372 -2.905) 2.999 1.584 ( 0.936 0.540 -1.315) 1.702 1.617 ( 3.177 1.834 -2.872) 4.658 2.008 ( -0.745 -0.430 -5.483) 5.551 2.442 ( -5.287 -3.052 -1.003) 6.187 2.446 ( -3.355 -1.937 0.226) 3.881 2.468 ( -0.331 -0.191 0.405) 0.556 3.112 ( -6.030 -3.481 -0.754) 7.003 3.228 ( 2.189 1.264 -0.992) 2.715 3.299 ( -3.962 -2.288 1.446) 4.799 3.484 ( -2.105 -1.215 -0.647) 2.515 4.088 ( -7.526 -4.345 0.470) 8.703 5.338 ( -8.858 -5.114 -0.321) 10.234 5.395 ( -3.778 -2.181 -0.194) 4.366 7.901 ( 3.300 1.905 0.348) 3.827 7.966 ( 6.958 4.017 0.566) 8.054 8.689 ( 2.117 1.222 -0.023) 2.445 8.691 ( 2.538 1.465 -0.288) 2.944 8.970 ( -2.508 -1.448 -1.041) 3.077 8.982 ( -1.704 -0.984 -0.803) 2.125 9.111 ( 3.917 2.262 0.094) 4.524 9.149 ( -0.987 -0.570 1.262) 1.700 9.222 ( -0.932 -0.538 0.144) 1.085 9.732 ( -3.601 -2.079 0.916) 4.258 9.784 ( -0.476 -0.275 -0.111) 0.561 9.865 ( 4.309 2.488 1.088) 5.094 9.933 ( -3.216 -1.857 1.145) 3.886 10.066 ( -1.845 -1.065 -0.513) 2.191 10.089 ( -1.887 -1.090 -0.858) 2.342 10.480 ( 2.924 1.688 0.225) 3.384 10.519 ( 3.929 2.268 0.650) 4.583 10.536 ( 4.917 2.839 0.290) 5.685======================= Grid point 148 (28/70) =======================q-point: ( 0.25 0.00 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 2.00e-05 2.00e-05 Number of triplets: 165Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.613 ( 1.739 1.004 3.884) 4.372 0.840 ( 10.724 6.191 4.554) 13.194 1.298 ( 6.953 4.014 0.306) 8.035 1.538 ( 0.240 0.139 -1.943) 1.963 1.579 ( 5.948 3.434 1.415) 7.012 1.619 ( 2.041 1.178 -1.515) 2.802 1.718 ( 5.777 3.335 -2.873) 7.263 2.001 ( 0.238 0.138 -4.943) 4.951 2.273 ( -8.564 -4.944 0.184) 9.890 2.321 ( -7.279 -4.203 0.059) 8.405 2.516 ( 5.694 3.287 0.880) 6.633 2.934 ( -8.437 -4.871 -0.126) 9.743 3.145 ( -6.727 -3.884 1.027) 7.836 3.337 ( 4.726 2.728 -0.503) 5.480 3.434 ( -1.833 -1.058 -0.330) 2.142 3.872 ( -9.951 -5.745 1.891) 11.645 5.043 ( -15.842 -9.146 -0.292) 18.295 5.282 ( -5.427 -3.133 -0.250) 6.271 8.013 ( 5.899 3.406 0.268) 6.817 8.165 ( 9.445 5.453 0.693) 10.928 8.746 ( 2.323 1.341 0.469) 2.723 8.757 ( 2.246 1.297 -0.272) 2.608 8.915 ( -1.847 -1.067 -1.273) 2.484 8.938 ( -1.792 -1.034 -0.619) 2.160 9.128 ( -0.203 -0.117 1.567) 1.585 9.194 ( -1.154 -0.666 -0.303) 1.366 9.233 ( 6.141 3.546 0.289) 7.097 9.636 ( -4.231 -2.443 0.834) 4.956 9.761 ( -1.488 -0.859 -0.017) 1.718 9.816 ( -6.540 -3.776 0.749) 7.588 9.875 ( -2.666 -1.539 -0.804) 3.182 10.030 ( -2.856 -1.649 -0.814) 3.397 10.142 ( 7.325 4.229 0.624) 8.482 10.543 ( 1.796 1.037 0.409) 2.114 10.621 ( 4.458 2.574 -0.176) 5.151 10.666 ( 5.579 3.221 -0.107) 6.443======================= Grid point 149 (29/70) =======================q-point: ( 0.38 0.00 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 2.00e-05 2.00e-05 Number of triplets: 164Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.734 ( 9.060 5.231 -3.518) 11.037 1.081 ( 9.076 5.240 2.248) 10.718 1.357 ( -0.169 -0.098 -1.147) 1.164 1.541 ( 0.047 0.027 -1.186) 1.187 1.674 ( 1.883 1.087 0.248) 2.188 1.689 ( 4.588 2.649 -1.241) 5.441 1.804 ( -2.269 -1.310 0.217) 2.629 2.000 ( -0.323 -0.187 -4.711) 4.726 2.115 ( -9.934 -5.735 -0.128) 11.471 2.124 ( -1.380 -0.797 -0.573) 1.694 2.754 ( -6.272 -3.621 0.267) 7.247 2.762 ( 14.295 8.253 1.552) 16.579 2.992 ( -5.808 -3.353 0.940) 6.772 3.370 ( -6.042 -3.488 0.405) 6.988 3.406 ( -0.562 -0.325 0.098) 0.656 3.740 ( 2.888 1.668 1.560) 3.682 4.633 ( -18.119 -10.461 -0.030) 20.922 5.167 ( -3.899 -2.251 -0.258) 4.509 8.153 ( 5.431 3.135 0.111) 6.272 8.384 ( 8.821 5.093 0.795) 10.217 8.753 ( -2.843 -1.641 0.160) 3.287 8.774 ( -0.113 -0.065 0.402) 0.423 8.882 ( -1.307 -0.755 -1.312) 2.000 8.916 ( 0.074 0.043 0.540) 0.546 9.138 ( 0.035 0.020 0.305) 0.308 9.218 ( 4.626 2.671 0.320) 5.351 9.377 ( 5.633 3.252 0.518) 6.525 9.547 ( -3.086 -1.782 0.215) 3.570 9.639 ( -8.257 -4.767 0.296) 9.538 9.716 ( -2.210 -1.276 -0.067) 2.553 9.817 ( -1.768 -1.021 -0.841) 2.208 9.968 ( -2.157 -1.245 -0.584) 2.558 10.321 ( 7.094 4.096 0.546) 8.210 10.548 ( -1.425 -0.823 0.572) 1.742 10.713 ( 3.167 1.828 -0.609) 3.707 10.775 ( 3.371 1.946 -0.381) 3.911======================= Grid point 150 (30/70) =======================q-point: (-0.50 0.00 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 2.00e-05 2.00e-05 Number of triplets: 165Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.017 ( 14.046 8.110 -4.968) 16.963 1.227 ( 3.096 1.787 1.331) 3.814 1.286 ( -6.936 -4.005 -2.958) 8.538 1.529 ( -1.381 -0.797 -0.285) 1.619 1.632 ( -5.434 -3.137 2.744) 6.848 1.711 ( -1.258 -0.726 0.787) 1.652 1.836 ( 1.339 0.773 0.219) 1.562 1.906 ( -0.750 -0.433 -1.494) 1.727 2.031 ( 2.334 1.348 -2.404) 3.611 2.164 ( 2.974 1.717 -2.996) 4.557 2.668 ( -0.602 -0.348 0.212) 0.727 2.891 ( -2.157 -1.245 0.628) 2.569 3.084 ( -7.914 -4.569 0.801) 9.174 3.110 ( 5.846 3.375 2.027) 7.048 3.401 ( 0.004 0.002 0.302) 0.302 3.901 ( 2.911 1.681 0.545) 3.406 4.322 ( -1.979 -1.143 0.246) 2.298 5.120 ( 0.171 0.099 -0.237) 0.309 8.233 ( 0.773 0.446 0.067) 0.895 8.535 ( 0.890 0.514 0.949) 1.399 8.663 ( -1.525 -0.880 0.272) 1.782 8.769 ( 0.561 0.324 -0.129) 0.660 8.858 ( -0.497 -0.287 -1.340) 1.457 8.916 ( -0.750 -0.433 1.802) 1.999 9.142 ( 0.547 0.316 0.132) 0.646 9.340 ( 0.767 0.443 0.321) 0.943 9.435 ( -2.024 -1.169 0.229) 2.348 9.480 ( -0.937 -0.541 0.029) 1.082 9.539 ( 3.411 1.970 -0.003) 3.939 9.672 ( -1.294 -0.747 -0.079) 1.496 9.801 ( 0.401 0.231 -0.873) 0.988 9.942 ( 0.091 0.052 -0.386) 0.400 10.430 ( -0.640 -0.369 -0.011) 0.739 10.499 ( -0.059 -0.034 1.046) 1.048 10.761 ( 0.814 0.470 -0.641) 1.137 10.812 ( -0.273 -0.158 -0.512) 0.601======================= Grid point 152 (31/70) =======================q-point: (-0.38 0.00 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 2.00e-05 2.00e-05 Number of triplets: 164Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.045 ( -12.025 -6.943 -2.915) 14.188 1.212 ( -5.219 -3.013 3.127) 6.789 1.319 ( 9.781 5.647 -3.710) 11.887 1.482 ( -1.776 -1.025 0.515) 2.114 1.546 ( -2.808 -1.621 4.503) 5.548 1.683 ( -0.913 -0.527 -0.864) 1.363 1.696 ( -4.953 -2.860 -3.291) 6.599 2.071 ( -0.271 -0.156 -2.073) 2.096 2.125 ( 10.278 5.934 -0.067) 11.869 2.234 ( 3.257 1.880 -2.128) 4.321 2.711 ( -14.151 -8.170 0.976) 16.369 2.738 ( 6.553 3.783 0.129) 7.568 2.925 ( 3.866 2.232 0.374) 4.480 3.323 ( 4.368 2.522 0.464) 5.065 3.406 ( 0.557 0.322 0.092) 0.650 3.818 ( -2.055 -1.186 1.550) 2.834 4.598 ( 18.302 10.567 -0.161) 21.134 5.173 ( 4.076 2.353 -0.225) 4.712 8.184 ( -4.413 -2.548 0.347) 5.107 8.382 ( -9.856 -5.690 0.747) 11.405 8.724 ( 2.628 1.518 -0.081) 3.036 8.803 ( 1.151 0.665 0.258) 1.354 8.869 ( 1.467 0.847 -1.110) 2.025 8.881 ( -1.204 -0.695 0.718) 1.565 9.160 ( 0.539 0.311 0.678) 0.920 9.225 ( -5.054 -2.918 -0.047) 5.836 9.345 ( -5.007 -2.891 0.144) 5.783 9.621 ( 7.928 4.577 0.363) 9.161 9.636 ( 4.273 2.467 0.400) 4.950 9.664 ( 0.717 0.414 0.001) 0.828 9.834 ( 2.339 1.350 -0.945) 2.861 9.971 ( 2.126 1.228 -0.462) 2.498 10.305 ( -7.355 -4.247 0.403) 8.503 10.534 ( 0.676 0.390 0.541) 0.949 10.748 ( -1.955 -1.128 -0.360) 2.285 10.762 ( -3.853 -2.225 -0.504) 4.478======================= Grid point 153 (32/70) =======================q-point: (-0.25 0.00 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 2.00e-05 2.00e-05 Number of triplets: 165Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.784 ( -9.481 -5.474 1.642) 11.070 0.996 ( -11.768 -6.794 6.556) 15.087 1.313 ( -11.974 -6.913 2.729) 14.093 1.471 ( 0.475 0.274 -1.206) 1.325 1.516 ( 0.931 0.538 -0.674) 1.269 1.620 ( -2.018 -1.165 -3.628) 4.312 1.674 ( -1.179 -0.681 -1.478) 2.010 2.006 ( -2.673 -1.543 -3.496) 4.664 2.325 ( 6.675 3.854 -0.011) 7.707 2.333 ( 4.925 2.843 0.075) 5.687 2.500 ( -3.542 -2.045 -0.387) 4.108 2.941 ( 9.549 5.513 -0.097) 11.026 3.070 ( 7.320 4.226 0.294) 8.457 3.318 ( -2.377 -1.372 -0.227) 2.754 3.433 ( 1.804 1.041 -0.337) 2.110 3.910 ( 7.731 4.464 1.740) 9.095 5.020 ( 16.514 9.534 -0.317) 19.071 5.289 ( 5.340 3.083 -0.211) 6.170 8.057 ( -5.895 -3.403 0.594) 6.833 8.140 ( -10.188 -5.882 0.497) 11.775 8.739 ( -1.220 -0.704 -0.339) 1.448 8.760 ( -3.426 -1.978 0.580) 3.999 8.913 ( 2.136 1.233 -1.145) 2.719 8.917 ( 2.928 1.691 -0.722) 3.458 9.135 ( -0.484 -0.280 1.567) 1.663 9.203 ( 1.025 0.592 -0.333) 1.230 9.219 ( -5.417 -3.128 0.178) 6.258 9.702 ( 2.352 1.358 -0.316) 2.735 9.725 ( 3.024 1.746 1.217) 3.698 9.788 ( 5.909 3.411 0.785) 6.868 9.900 ( 2.817 1.626 -0.956) 3.390 10.029 ( 2.690 1.553 -0.740) 3.193 10.128 ( -6.824 -3.940 0.578) 7.901 10.518 ( -1.822 -1.052 0.337) 2.130 10.645 ( -5.779 -3.336 -0.284) 6.679 10.671 ( -4.502 -2.599 0.106) 5.199======================= Grid point 154 (33/70) =======================q-point: (-0.12 0.00 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 2.00e-05 2.00e-05 Number of triplets: 164Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.617 ( -5.117 -2.954 8.757) 10.564 0.721 ( -10.691 -6.172 9.964) 15.864 0.926 ( -17.012 -9.822 8.902) 21.567 1.488 ( 0.826 0.477 -2.427) 2.608 1.525 ( -0.244 -0.141 -2.538) 2.554 1.587 ( -0.937 -0.541 -2.731) 2.937 1.613 ( -2.953 -1.705 -1.670) 3.797 2.003 ( 1.206 0.696 -5.197) 5.380 2.441 ( 3.338 1.927 0.117) 3.856 2.443 ( 4.009 2.314 0.401) 4.646 2.480 ( 0.606 0.350 -1.218) 1.405 3.129 ( 5.734 3.311 -0.625) 6.651 3.188 ( 1.204 0.695 -0.859) 1.634 3.308 ( 2.567 1.482 1.162) 3.184 3.483 ( 2.135 1.233 -0.652) 2.550 4.093 ( 6.865 3.964 0.386) 7.937 5.330 ( 9.407 5.431 -0.297) 10.867 5.399 ( 3.599 2.078 -0.175) 4.159 7.932 ( -4.341 -2.506 0.580) 5.046 7.939 ( -6.340 -3.661 0.361) 7.330 8.688 ( -2.361 -1.363 -0.025) 2.726 8.691 ( -2.193 -1.266 -0.256) 2.546 8.970 ( 2.534 1.463 -1.054) 3.110 8.979 ( 2.086 1.204 -0.805) 2.539 9.109 ( -3.639 -2.101 0.075) 4.202 9.149 ( 0.933 0.539 1.260) 1.657 9.224 ( 0.697 0.403 0.141) 0.818 9.760 ( 2.164 1.250 -1.324) 2.828 9.774 ( 1.320 0.762 2.210) 2.684 9.840 ( -2.853 -1.647 1.155) 3.491 9.941 ( 1.901 1.098 1.004) 2.414 10.069 ( 1.991 1.149 -0.488) 2.350 10.086 ( 1.916 1.106 -0.893) 2.386 10.467 ( -2.015 -1.163 0.386) 2.359 10.518 ( -4.462 -2.576 0.182) 5.156 10.550 ( -5.341 -3.083 0.600) 6.196======================= Grid point 156 (34/70) =======================q-point: ( 0.12 0.12 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 2.00e-05 2.00e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.668 ( -2.101 6.892 5.375) 8.989 0.851 ( 1.487 14.970 6.149) 16.252 1.236 ( 8.126 12.850 2.811) 15.462 1.511 ( 3.878 1.035 -0.822) 4.097 1.531 ( 0.874 0.000 -1.354) 1.612 1.611 ( 0.984 2.019 -2.076) 3.059 1.671 ( 2.899 3.018 -2.598) 4.926 1.995 ( 0.270 0.026 -4.447) 4.456 2.317 ( -5.924 -8.093 0.598) 10.047 2.395 ( -2.707 -3.593 -0.736) 4.559 2.481 ( 1.441 2.202 0.291) 2.648 2.993 ( -4.930 -7.735 -0.225) 9.175 3.197 ( 2.423 -7.957 0.705) 8.347 3.234 ( -4.195 -0.980 -0.359) 4.323 3.470 ( 0.767 1.081 -0.535) 1.429 3.946 ( -6.305 -8.741 1.563) 10.890 5.132 ( -7.454 -14.539 -0.305) 16.341 5.316 ( -3.551 -5.534 -0.254) 6.580 7.997 ( 1.860 6.770 0.456) 7.036 8.095 ( 6.276 8.534 0.555) 10.607 8.728 ( 1.133 1.817 -0.210) 2.151 8.743 ( 2.172 3.619 0.225) 4.227 8.925 ( -1.316 -2.525 -1.187) 3.085 8.948 ( -0.635 -2.188 -0.737) 2.394 9.126 ( -0.635 -0.876 1.472) 1.827 9.195 ( 2.977 4.571 0.080) 5.456 9.204 ( -0.544 -0.512 -0.011) 0.747 9.696 ( -4.853 -2.077 1.174) 5.408 9.744 ( 0.883 -2.865 -0.186) 3.004 9.851 ( -0.953 -4.758 1.089) 4.973 9.895 ( -2.938 -2.193 -0.993) 3.798 10.047 ( -1.534 -2.778 -0.861) 3.288 10.099 ( 3.735 5.644 0.614) 6.796 10.522 ( 2.710 2.002 0.183) 3.374 10.578 ( 1.128 4.045 0.152) 4.202 10.653 ( 3.406 6.713 0.008) 7.528======================= Grid point 157 (35/70) =======================q-point: ( 0.25 0.12 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 2.00e-05 2.00e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.719 ( 0.218 8.948 -0.037) 8.951 1.051 ( 4.499 11.910 2.592) 12.993 1.353 ( 0.538 0.818 -0.737) 1.225 1.528 ( 0.639 -1.767 -2.029) 2.766 1.636 ( 3.712 1.967 1.160) 4.358 1.659 ( 2.063 2.061 -1.320) 3.201 1.787 ( 4.954 2.774 -1.546) 5.885 2.005 ( -1.585 0.597 -4.011) 4.354 2.110 ( -4.647 -7.457 0.834) 8.826 2.284 ( -6.991 -0.541 -1.488) 7.168 2.630 ( 9.848 8.574 1.419) 13.135 2.832 ( -6.006 -4.593 0.193) 7.563 3.054 ( -6.489 -5.134 1.000) 8.335 3.205 ( 4.858 -11.307 -0.123) 12.308 3.534 ( -0.938 6.201 -0.379) 6.283 3.736 ( -5.417 -7.251 2.194) 9.314 4.805 ( -12.852 -12.678 -0.146) 18.053 5.182 ( -3.834 -6.775 -0.326) 7.792 8.120 ( 3.870 6.665 0.348) 7.715 8.302 ( 7.333 7.586 0.652) 10.571 8.742 ( -0.122 -1.668 -0.036) 1.673 8.806 ( 0.114 2.697 0.457) 2.738 8.893 ( -0.440 -0.547 -1.183) 1.376 8.922 ( -0.315 -0.515 -0.277) 0.665 9.125 ( 0.653 0.111 0.990) 1.191 9.172 ( 0.986 -1.232 0.002) 1.578 9.333 ( 4.788 5.798 0.416) 7.531 9.581 ( -4.625 -3.987 1.043) 6.195 9.721 ( -1.845 -2.445 -0.036) 3.064 9.738 ( -4.788 -3.356 0.162) 5.849 9.826 ( -1.357 -2.557 -0.887) 3.027 9.985 ( -2.036 -2.717 -0.731) 3.474 10.261 ( 5.891 6.798 0.671) 9.021 10.564 ( -0.205 0.633 0.307) 0.732 10.642 ( 3.494 0.527 -0.447) 3.561 10.776 ( 2.766 5.846 -0.294) 6.474======================= Grid point 158 (36/70) =======================q-point: ( 0.38 0.12 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 2.00e-05 2.00e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.889 ( 8.691 9.208 -3.178) 13.055 1.208 ( 2.673 5.155 1.195) 5.928 1.334 ( -2.328 -2.306 -1.491) 3.600 1.496 ( -0.016 -6.643 -1.125) 6.738 1.679 ( -0.943 -1.165 0.665) 1.640 1.694 ( 0.990 -2.129 -0.086) 2.350 1.788 ( -0.064 0.465 1.335) 1.415 2.002 ( 0.362 5.846 -1.468) 6.039 2.073 ( -2.862 1.515 -3.029) 4.434 2.180 ( -4.162 4.465 -2.387) 6.554 2.684 ( -3.905 -3.142 0.475) 5.035 2.922 ( -3.281 -2.883 0.636) 4.414 2.970 ( 12.544 11.388 1.503) 17.009 3.174 ( 4.451 -11.417 0.433) 12.262 3.371 ( -12.038 -5.655 1.288) 13.362 3.771 ( 8.635 -2.520 0.770) 9.028 4.489 ( -12.749 -0.493 -0.009) 12.758 5.076 ( 0.483 -6.797 -0.324) 6.822 8.238 ( 1.776 5.011 0.190) 5.320 8.478 ( 5.570 2.885 0.758) 6.318 8.699 ( -2.063 -1.591 0.159) 2.611 8.796 ( -2.413 1.303 -0.032) 2.742 8.866 ( -1.318 -0.824 -1.162) 1.941 8.936 ( -0.002 1.592 1.149) 1.964 9.119 ( 0.536 -1.225 0.182) 1.349 9.267 ( 7.239 2.010 0.545) 7.533 9.450 ( -1.946 -6.260 0.703) 6.593 9.456 ( 0.780 2.846 0.503) 2.993 9.600 ( -5.383 0.358 -0.385) 5.408 9.694 ( -1.192 -0.782 -0.273) 1.452 9.798 ( -0.383 -0.300 -0.717) 0.867 9.935 ( -0.478 -1.993 -0.426) 2.093 10.415 ( 4.353 4.876 0.386) 6.548 10.527 ( -3.307 -1.328 0.472) 3.595 10.697 ( 3.252 -2.098 -0.778) 3.947 10.852 ( 0.030 4.001 -0.389) 4.020======================= Grid point 159 (37/70) =======================q-point: (-0.50 0.12 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 2.00e-05 2.00e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.124 ( -2.238 -6.768 -3.028) 7.745 1.196 ( 4.865 4.391 -0.443) 6.569 1.266 ( -1.655 0.737 -0.707) 1.945 1.442 ( 1.798 -4.639 0.514) 5.002 1.627 ( -3.208 1.683 2.224) 4.251 1.682 ( -0.351 -1.431 -0.832) 1.692 1.815 ( -3.678 -0.038 0.067) 3.679 1.988 ( 0.921 3.197 -0.931) 3.455 2.105 ( -0.152 3.383 -2.204) 4.040 2.228 ( 1.539 5.529 -2.949) 6.452 2.668 ( 3.941 1.212 0.386) 4.141 2.884 ( -1.569 0.409 0.320) 1.652 2.956 ( -15.333 -4.118 1.278) 15.928 3.152 ( 7.672 -8.639 0.560) 11.568 3.380 ( 9.325 6.082 1.189) 11.196 3.805 ( 1.161 -8.727 0.859) 8.846 4.470 ( 5.289 11.136 -0.075) 12.329 5.079 ( 5.914 -3.716 -0.311) 6.992 8.251 ( -4.043 1.068 0.286) 4.192 8.483 ( -5.275 -3.748 0.776) 6.518 8.687 ( 1.643 1.467 0.079) 2.204 8.804 ( 0.861 2.870 -0.278) 3.009 8.855 ( 0.741 0.316 -1.096) 1.360 8.923 ( -2.806 0.713 1.388) 3.210 9.131 ( 1.781 -0.749 0.315) 1.957 9.266 ( -4.939 -5.754 0.334) 7.590 9.429 ( -3.483 0.297 0.336) 3.512 9.477 ( 7.540 0.044 0.741) 7.576 9.612 ( 2.779 3.576 -0.262) 4.537 9.681 ( -0.349 1.316 -0.183) 1.374 9.802 ( 1.112 0.013 -0.814) 1.378 9.937 ( 2.082 -0.536 -0.365) 2.180 10.407 ( -6.940 -1.232 0.280) 7.054 10.522 ( 2.173 1.882 0.504) 2.919 10.706 ( 1.092 -3.722 -0.715) 3.945 10.853 ( -3.465 2.046 -0.395) 4.043======================= Grid point 160 (38/70) =======================q-point: (-0.38 0.12 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 2.00e-05 2.00e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.872 ( -9.182 -9.281 -0.178) 13.057 1.129 ( -9.908 -4.688 3.519) 11.512 1.364 ( 1.365 -0.811 -0.788) 1.773 1.482 ( 3.130 2.595 -2.339) 4.691 1.582 ( -5.578 2.992 2.918) 6.970 1.657 ( -1.835 -0.532 -2.000) 2.766 1.718 ( -5.008 2.908 -2.240) 6.209 2.053 ( -4.176 -1.793 -3.029) 5.462 2.136 ( 11.340 -2.301 0.844) 11.602 2.314 ( 3.240 2.808 -1.962) 4.715 2.605 ( -11.823 -1.972 1.082) 12.035 2.825 ( 7.620 3.518 0.105) 8.393 3.009 ( 6.711 6.106 0.517) 9.088 3.195 ( 7.361 -8.085 0.001) 10.934 3.513 ( -3.309 5.068 -0.166) 6.055 3.784 ( 7.256 -2.603 1.966) 7.955 4.787 ( 17.407 6.314 -0.199) 18.518 5.187 ( 7.842 -0.425 -0.305) 7.859 8.142 ( -7.013 -1.755 0.528) 7.249 8.295 ( -10.942 -2.173 0.571) 11.170 8.735 ( 1.589 0.097 -0.199) 1.605 8.817 ( -2.873 0.183 0.578) 2.936 8.885 ( 0.269 0.729 -0.838) 1.142 8.901 ( 1.713 1.868 -0.522) 2.588 9.140 ( -1.774 -1.747 1.475) 2.894 9.171 ( 1.830 -1.484 -0.539) 2.417 9.320 ( -7.267 -0.015 0.295) 7.273 9.620 ( 7.375 -1.491 1.407) 7.654 9.693 ( 1.468 2.176 -0.581) 2.688 9.733 ( 4.721 3.358 0.477) 5.813 9.838 ( 3.515 -0.952 -0.991) 3.775 9.986 ( 3.282 0.302 -0.656) 3.360 10.252 ( -9.001 -0.923 0.603) 9.068 10.548 ( -0.951 1.193 0.238) 1.544 10.660 ( -1.857 -3.763 -0.342) 4.210 10.778 ( -6.317 0.456 -0.287) 6.340======================= Grid point 165 (39/70) =======================q-point: ( 0.25 0.25 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 2.00e-05 2.00e-05 Number of triplets: 290Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.939 ( -1.959 11.556 -0.763) 11.746 1.231 ( 1.127 4.951 1.430) 5.275 1.320 ( 0.568 -4.712 -0.120) 4.748 1.419 ( -1.441 -7.767 -3.028) 8.460 1.662 ( 1.714 1.080 0.918) 2.224 1.669 ( 0.770 -0.264 -0.381) 0.899 1.809 ( -1.866 -1.490 0.772) 2.510 2.027 ( 2.741 3.709 -0.994) 4.718 2.106 ( 0.298 3.862 -3.093) 4.957 2.304 ( 0.022 3.546 -2.557) 4.371 2.740 ( -1.966 -4.829 0.498) 5.238 2.870 ( 8.890 11.054 1.210) 14.237 2.949 ( -0.863 -5.234 0.988) 5.396 2.975 ( -4.545 -5.317 0.143) 6.996 3.570 ( 3.143 -10.409 2.001) 11.056 3.598 ( -10.529 -0.224 0.300) 10.536 4.620 ( -1.364 -3.705 -0.161) 3.951 5.019 ( -5.260 -8.667 -0.428) 10.147 8.259 ( 3.108 6.495 0.465) 7.215 8.438 ( 2.517 4.400 0.584) 5.103 8.703 ( -0.215 -1.008 -0.037) 1.031 8.832 ( -0.382 0.094 -0.894) 0.977 8.888 ( -0.168 -1.597 -0.128) 1.611 8.923 ( 1.143 1.111 0.423) 1.649 9.133 ( -0.718 0.666 0.034) 0.980 9.181 ( 2.407 2.981 1.185) 4.011 9.434 ( 0.275 -0.045 0.806) 0.853 9.472 ( -2.121 -2.537 0.807) 3.404 9.662 ( -1.374 -3.042 -0.275) 3.350 9.690 ( -1.321 -1.868 -0.515) 2.345 9.805 ( 0.308 0.621 -0.517) 0.865 9.927 ( -1.720 -2.773 -0.491) 3.299 10.396 ( 3.865 6.194 0.514) 7.319 10.557 ( -0.273 -1.426 0.097) 1.456 10.649 ( -0.608 0.138 -0.786) 1.004 10.874 ( 2.002 3.538 -0.329) 4.079======================= Grid point 166 (40/70) =======================q-point: ( 0.38 0.25 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 2.00e-05 2.00e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.056 ( 3.712 4.479 0.179) 5.820 1.228 ( -4.000 -1.617 0.596) 4.355 1.292 ( -0.200 -1.570 -0.183) 1.593 1.338 ( 3.133 -4.232 -2.722) 5.927 1.662 ( 0.206 -0.181 -0.637) 0.694 1.695 ( -1.931 1.281 1.059) 2.548 1.763 ( 2.517 -2.140 1.557) 3.652 2.098 ( -2.648 1.768 -3.064) 4.419 2.128 ( 0.788 1.412 -2.880) 3.303 2.396 ( -7.538 15.921 -1.397) 17.670 2.635 ( -1.003 -0.597 0.800) 1.415 2.834 ( 7.069 -12.760 -0.461) 14.594 2.914 ( 2.608 -4.839 0.874) 5.566 3.226 ( -5.775 6.916 0.541) 9.027 3.303 ( -1.747 5.402 2.445) 6.181 3.579 ( 8.803 -14.289 1.169) 16.823 4.621 ( -6.239 10.286 -0.332) 12.035 4.900 ( 5.798 -9.792 -0.433) 11.388 8.342 ( -2.506 4.758 0.400) 5.392 8.460 ( 2.028 -3.547 0.586) 4.127 8.716 ( -1.110 1.695 0.128) 2.030 8.827 ( -0.366 1.314 -1.002) 1.692 8.860 ( -1.382 1.220 -0.397) 1.886 8.933 ( 1.577 -2.572 0.396) 3.043 9.144 ( -2.358 4.499 1.076) 5.192 9.290 ( -4.254 -5.525 0.763) 7.014 9.297 ( 8.377 -1.519 1.175) 8.595 9.515 ( -1.203 1.590 0.484) 2.051 9.621 ( -0.867 1.638 -0.640) 1.961 9.668 ( 1.163 -1.888 -0.588) 2.294 9.822 ( -1.380 2.298 -0.379) 2.708 9.890 ( 1.424 -2.340 -0.268) 2.752 10.498 ( -0.304 0.653 0.472) 0.861 10.507 ( -1.375 1.837 -0.022) 2.295 10.648 ( 1.501 -2.251 -1.008) 2.887 10.911 ( -0.871 1.528 -0.324) 1.788======================= Grid point 219 (41/70) =======================q-point: ( 0.00 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 2.00e-05 2.00e-05 Number of triplets: 70Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.766 ( 0.000 -0.000 9.003) 9.003 0.766 ( 0.000 -0.000 9.003) 9.003 0.965 ( 0.000 0.000 10.126) 10.126 1.450 ( 0.000 0.000 -2.553) 2.553 1.450 ( 0.000 -0.000 -2.553) 2.553 1.530 ( 0.000 -0.000 -2.644) 2.644 1.530 ( 0.000 0.000 -2.644) 2.644 1.911 ( 0.000 0.000 -4.618) 4.618 2.458 ( 0.000 0.000 -2.513) 2.513 2.487 ( -0.000 -0.000 0.211) 0.211 2.487 ( 0.000 -0.000 0.211) 0.211 3.172 ( 0.000 -0.000 -0.868) 0.868 3.172 ( 0.000 -0.000 -0.868) 0.868 3.381 ( 0.000 0.000 0.935) 0.935 3.498 ( 0.000 0.000 -0.664) 0.664 4.166 ( 0.000 0.000 -0.693) 0.693 5.440 ( 0.000 0.000 -0.121) 0.121 5.440 ( 0.000 0.000 -0.121) 0.121 7.879 ( 0.000 0.000 0.418) 0.418 7.879 ( 0.000 0.000 0.418) 0.418 8.658 ( 0.000 0.000 -0.103) 0.103 8.658 ( 0.000 0.000 -0.103) 0.103 8.988 ( 0.000 0.000 -0.850) 0.850 8.988 ( -0.000 -0.000 -0.850) 0.850 9.064 ( 0.000 0.000 0.109) 0.109 9.175 ( 0.000 0.000 0.608) 0.608 9.244 ( 0.000 0.000 0.575) 0.575 9.747 ( 0.000 0.000 -1.773) 1.773 9.837 ( 0.000 -0.000 2.241) 2.241 9.837 ( 0.000 -0.000 2.241) 2.241 9.999 ( 0.000 0.000 1.287) 1.287 10.095 ( 0.000 -0.000 -0.664) 0.664 10.095 ( 0.000 0.000 -0.664) 0.664 10.460 ( 0.000 0.000 0.751) 0.751 10.476 ( 0.000 -0.000 0.392) 0.392 10.476 ( 0.000 -0.000 0.392) 0.392======================= Grid point 220 (42/70) =======================q-point: ( 0.12 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 2.00e-05 2.00e-05 Number of triplets: 164Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.791 ( 4.351 2.512 8.273) 9.680 0.825 ( -2.634 -1.521 10.193) 10.637 1.074 ( 11.139 6.431 2.525) 13.108 1.467 ( 0.885 0.511 -2.935) 3.108 1.472 ( 3.066 1.770 -0.839) 3.638 1.551 ( 1.247 0.720 -2.023) 2.483 1.559 ( 2.810 1.622 -2.539) 4.120 1.907 ( -0.260 -0.150 -4.447) 4.457 2.410 ( -4.221 -2.437 -1.755) 5.180 2.450 ( -3.442 -1.987 0.125) 3.977 2.478 ( 0.130 0.075 0.435) 0.460 3.099 ( -5.589 -3.227 -0.470) 6.471 3.208 ( 2.263 1.307 -1.028) 2.808 3.324 ( -4.120 -2.378 0.969) 4.855 3.471 ( -1.936 -1.118 -0.579) 2.310 4.091 ( -6.151 -3.551 0.001) 7.103 5.332 ( -9.033 -5.215 -0.269) 10.434 5.392 ( -3.807 -2.198 -0.110) 4.398 7.911 ( 3.366 1.944 0.705) 3.951 7.974 ( 6.962 4.020 0.166) 8.041 8.686 ( 2.401 1.386 -0.174) 2.777 8.689 ( 2.434 1.405 0.044) 2.811 8.951 ( -2.609 -1.506 -0.862) 3.133 8.966 ( -1.643 -0.949 -0.784) 2.053 9.113 ( 3.979 2.298 0.091) 4.596 9.171 ( -0.524 -0.303 0.886) 1.073 9.227 ( -1.358 -0.784 0.337) 1.603 9.727 ( -1.963 -1.134 -0.958) 2.461 9.805 ( -1.850 -1.068 1.785) 2.784 9.891 ( 2.465 1.423 1.323) 3.138 9.956 ( -3.644 -2.104 1.097) 4.348 10.057 ( -0.871 -0.503 -0.417) 1.089 10.072 ( -1.945 -1.123 -0.772) 2.374 10.492 ( 2.719 1.570 0.934) 3.276 10.527 ( 3.672 2.120 0.154) 4.242 10.540 ( 4.567 2.637 0.043) 5.274======================= Grid point 221 (43/70) =======================q-point: ( 0.25 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 2.00e-05 2.00e-05 Number of triplets: 165Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.710 ( -4.787 -2.764 5.226) 7.607 0.948 ( 8.463 4.886 6.215) 11.581 1.285 ( 4.777 2.758 -1.360) 5.681 1.488 ( 0.799 0.461 -2.794) 2.942 1.589 ( 2.099 1.212 -1.643) 2.928 1.609 ( 5.210 3.008 1.383) 6.173 1.659 ( 7.349 4.243 -2.807) 8.938 1.905 ( 0.161 0.093 -4.369) 4.373 2.268 ( -7.374 -4.257 -0.451) 8.527 2.323 ( -7.317 -4.224 0.121) 8.449 2.539 ( 6.256 3.612 1.155) 7.316 2.932 ( -8.056 -4.651 -0.057) 9.302 3.156 ( -6.486 -3.745 0.074) 7.490 3.328 ( 4.415 2.549 -0.352) 5.110 3.427 ( -1.487 -0.858 -0.300) 1.743 3.904 ( -8.929 -5.155 1.360) 10.400 5.035 ( -15.836 -9.143 -0.483) 18.293 5.278 ( -5.445 -3.144 -0.117) 6.288 8.023 ( 5.792 3.344 0.765) 6.732 8.175 ( 9.633 5.562 0.272) 11.127 8.751 ( 2.319 1.339 -0.362) 2.702 8.757 ( 2.822 1.629 0.625) 3.318 8.892 ( -1.996 -1.152 -0.963) 2.498 8.923 ( -1.584 -0.915 -0.809) 2.000 9.155 ( -0.588 -0.340 0.961) 1.177 9.193 ( -1.020 -0.589 0.235) 1.201 9.237 ( 6.254 3.611 0.116) 7.223 9.655 ( -3.828 -2.210 0.942) 4.519 9.761 ( -2.078 -1.200 0.052) 2.400 9.825 ( -6.772 -3.910 0.219) 7.823 9.870 ( -3.321 -1.918 0.174) 3.839 10.014 ( -2.715 -1.568 -0.753) 3.224 10.153 ( 7.424 4.286 0.453) 8.585 10.552 ( 1.736 1.002 0.452) 2.055 10.622 ( 4.107 2.371 0.219) 4.748 10.662 ( 5.306 3.063 -0.316) 6.135======================= Grid point 222 (44/70) =======================q-point: ( 0.38 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 2.00e-05 2.00e-05 Number of triplets: 164Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.704 ( 5.677 3.278 0.390) 6.567 1.149 ( 7.692 4.441 4.518) 9.965 1.328 ( -0.846 -0.489 -1.599) 1.874 1.503 ( 0.514 0.297 -2.493) 2.563 1.667 ( 5.281 3.049 -1.143) 6.205 1.670 ( 0.914 0.528 -0.500) 1.167 1.774 ( -0.967 -0.559 -3.220) 3.408 1.926 ( 2.594 1.497 -2.046) 3.627 2.115 ( -10.221 -5.901 0.109) 11.803 2.124 ( -3.364 -1.942 0.303) 3.896 2.757 ( -6.203 -3.581 0.029) 7.162 2.791 ( 14.279 8.244 1.134) 16.526 3.004 ( -5.863 -3.385 0.247) 6.775 3.371 ( -4.545 -2.624 -0.264) 5.254 3.408 ( -0.249 -0.144 0.087) 0.300 3.776 ( 1.663 0.960 1.959) 2.743 4.627 ( -17.904 -10.337 -0.494) 20.679 5.163 ( -3.910 -2.258 -0.136) 4.517 8.159 ( 5.172 2.986 0.468) 5.990 8.399 ( 9.030 5.213 0.659) 10.448 8.752 ( -2.449 -1.414 -0.184) 2.833 8.783 ( -0.739 -0.426 0.506) 0.991 8.859 ( -1.314 -0.759 -1.020) 1.828 8.923 ( 1.605 0.927 0.153) 1.860 9.142 ( -0.442 -0.255 0.170) 0.538 9.229 ( 4.613 2.664 0.613) 5.362 9.384 ( 5.738 3.313 0.119) 6.627 9.565 ( -3.553 -2.051 1.481) 4.362 9.642 ( -8.511 -4.914 0.078) 9.828 9.706 ( -2.421 -1.398 -0.905) 2.938 9.804 ( -1.957 -1.130 -0.435) 2.301 9.957 ( -1.905 -1.100 -0.454) 2.246 10.329 ( 6.868 3.965 0.306) 7.936 10.559 ( -1.207 -0.697 0.442) 1.462 10.706 ( 2.875 1.660 -0.096) 3.321 10.766 ( 3.253 1.878 -0.484) 3.788======================= Grid point 223 (45/70) =======================q-point: (-0.50 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 2.00e-05 2.00e-05 Number of triplets: 165Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.946 ( 12.389 7.153 -2.313) 14.491 1.227 ( -7.088 -4.092 -2.689) 8.615 1.269 ( 2.482 1.433 2.894) 4.073 1.509 ( -0.038 -0.022 -1.855) 1.855 1.656 ( -1.615 -0.932 0.095) 1.867 1.704 ( -2.624 -1.515 -1.618) 3.435 1.838 ( -1.183 -0.683 0.001) 1.366 1.882 ( 0.794 0.459 -0.898) 1.284 2.004 ( 3.154 1.821 -0.304) 3.655 2.113 ( 1.521 0.878 -2.060) 2.707 2.672 ( -0.555 -0.320 0.182) 0.666 2.906 ( -2.090 -1.207 0.831) 2.552 3.097 ( -4.364 -2.519 0.485) 5.062 3.147 ( 2.651 1.531 1.672) 3.489 3.407 ( -0.001 -0.000 0.269) 0.269 3.911 ( 2.339 1.350 0.423) 2.733 4.325 ( -1.627 -0.940 0.058) 1.880 5.116 ( 0.147 0.085 -0.197) 0.260 8.234 ( 0.696 0.402 0.052) 0.805 8.554 ( 0.840 0.485 0.885) 1.313 8.668 ( -1.442 -0.833 0.202) 1.677 8.768 ( 0.313 0.180 -0.009) 0.361 8.835 ( -0.345 -0.199 -0.940) 1.021 8.947 ( -0.429 -0.248 1.302) 1.393 9.143 ( 0.567 0.327 0.039) 0.655 9.347 ( 0.470 0.272 0.366) 0.655 9.443 ( -2.155 -1.244 0.593) 2.558 9.480 ( -0.678 -0.392 -0.043) 0.784 9.546 ( 3.339 1.928 0.593) 3.901 9.661 ( -1.182 -0.683 -0.918) 1.645 9.785 ( 0.271 0.156 -0.709) 0.775 9.935 ( 0.122 0.070 -0.318) 0.348 10.429 ( -0.566 -0.327 -0.034) 0.654 10.520 ( -0.041 -0.024 0.982) 0.984 10.749 ( 0.727 0.420 -0.526) 0.991 10.802 ( -0.260 -0.150 -0.462) 0.551======================= Grid point 225 (46/70) =======================q-point: (-0.38 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 2.00e-05 2.00e-05 Number of triplets: 164Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.955 ( -8.653 -4.996 -5.727) 11.516 1.267 ( -3.178 -1.835 2.505) 4.443 1.283 ( 8.485 4.899 -0.236) 9.801 1.499 ( -0.982 -0.567 0.382) 1.197 1.617 ( -2.512 -1.450 2.442) 3.791 1.622 ( -7.619 -4.399 -3.370) 9.421 1.657 ( -0.915 -0.528 -1.508) 1.841 2.028 ( -2.079 -1.201 -2.343) 3.355 2.124 ( 10.366 5.985 -0.065) 11.970 2.183 ( 4.586 2.648 -2.568) 5.885 2.741 ( -14.108 -8.145 1.850) 16.395 2.743 ( 6.449 3.723 0.287) 7.452 2.944 ( 3.886 2.244 1.480) 4.725 3.334 ( 3.351 1.935 0.700) 3.932 3.408 ( 0.244 0.141 0.083) 0.294 3.838 ( -1.249 -0.721 0.378) 1.491 4.598 ( 18.065 10.430 0.167) 20.861 5.168 ( 4.063 2.346 -0.259) 4.699 8.187 ( -4.257 -2.458 -0.085) 4.916 8.397 ( -9.953 -5.747 0.672) 11.513 8.726 ( 2.241 1.294 0.295) 2.604 8.803 ( 1.911 1.103 -0.158) 2.213 8.851 ( 1.584 0.915 -0.692) 1.956 8.899 ( -2.856 -1.649 0.971) 3.438 9.165 ( 1.245 0.719 -0.134) 1.444 9.228 ( -5.338 -3.082 0.380) 6.176 9.353 ( -5.009 -2.892 0.597) 5.815 9.630 ( 8.283 4.782 0.471) 9.576 9.644 ( 3.553 2.051 0.545) 4.138 9.660 ( 1.930 1.114 -0.621) 2.314 9.816 ( 2.328 1.344 -0.828) 2.813 9.961 ( 1.926 1.112 -0.455) 2.270 10.315 ( -7.050 -4.071 0.594) 8.163 10.547 ( 0.496 0.286 0.689) 0.896 10.737 ( -1.774 -1.024 -0.700) 2.165 10.754 ( -3.699 -2.136 -0.283) 4.281======================= Grid point 226 (47/70) =======================q-point: (-0.25 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 2.00e-05 2.00e-05 Number of triplets: 165Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.807 ( -3.106 -1.793 0.812) 3.678 1.108 ( -9.353 -5.400 4.286) 11.620 1.328 ( -6.356 -3.669 -1.124) 7.424 1.465 ( -1.288 -0.744 0.692) 1.641 1.533 ( -3.499 -2.020 1.973) 4.496 1.534 ( -1.111 -0.642 -4.832) 4.999 1.646 ( -1.558 -0.900 -1.175) 2.149 1.933 ( -3.564 -2.057 -3.779) 5.587 2.307 ( 5.453 3.148 -2.012) 6.610 2.325 ( 6.771 3.909 0.026) 7.818 2.514 ( -4.538 -2.620 1.430) 5.432 2.938 ( 9.066 5.234 -0.193) 10.470 3.087 ( 6.931 4.002 1.377) 8.121 3.316 ( -2.376 -1.372 -0.008) 2.743 3.427 ( 1.462 0.844 -0.294) 1.714 3.932 ( 7.202 4.158 0.630) 8.340 5.017 ( 16.427 9.484 -0.040) 18.968 5.285 ( 5.371 3.101 -0.256) 6.207 8.063 ( -5.790 -3.343 -0.005) 6.686 8.152 ( -10.284 -5.937 0.710) 11.896 8.735 ( -1.339 -0.773 -0.019) 1.546 8.770 ( -3.899 -2.251 0.380) 4.519 8.893 ( 2.036 1.175 -0.900) 2.517 8.905 ( 2.659 1.535 -0.434) 3.101 9.162 ( -0.424 -0.245 1.032) 1.142 9.197 ( 1.409 0.814 -0.139) 1.633 9.224 ( -5.567 -3.214 0.356) 6.438 9.688 ( 1.943 1.122 -0.728) 2.359 9.753 ( 3.691 2.131 1.171) 4.420 9.806 ( 6.281 3.626 0.870) 7.305 9.887 ( 3.438 1.985 -0.437) 3.994 10.015 ( 2.488 1.436 -0.710) 2.959 10.142 ( -6.967 -4.022 0.731) 8.078 10.529 ( -1.799 -1.038 0.757) 2.211 10.642 ( -5.455 -3.149 0.043) 6.299 10.667 ( -4.147 -2.394 -0.548) 4.820======================= Grid point 227 (48/70) =======================q-point: (-0.12 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 2.00e-05 2.00e-05 Number of triplets: 164Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.787 ( -0.438 -0.253 8.353) 8.368 0.893 ( -8.043 -4.644 6.975) 11.615 1.067 ( -10.918 -6.303 4.740) 13.468 1.448 ( -0.274 -0.158 -1.413) 1.448 1.477 ( -1.679 -0.970 -1.957) 2.755 1.523 ( -0.030 -0.017 -3.466) 3.466 1.579 ( -3.157 -1.823 -1.708) 4.026 1.907 ( 0.195 0.113 -4.301) 4.307 2.416 ( 3.462 1.999 -2.110) 4.521 2.444 ( 3.460 1.998 0.182) 3.999 2.480 ( 0.289 0.167 0.481) 0.585 3.115 ( 5.334 3.080 -0.783) 6.209 3.177 ( 0.089 0.051 -0.252) 0.272 3.327 ( 3.510 2.026 0.742) 4.120 3.471 ( 1.966 1.135 -0.572) 2.341 4.095 ( 5.678 3.278 -0.102) 6.557 5.326 ( 9.453 5.458 -0.124) 10.916 5.395 ( 3.653 2.109 -0.185) 4.222 7.940 ( -4.301 -2.483 0.155) 4.969 7.949 ( -6.408 -3.699 0.651) 7.427 8.687 ( -2.145 -1.238 -0.172) 2.482 8.689 ( -2.637 -1.522 0.060) 3.045 8.951 ( 2.634 1.521 -0.859) 3.161 8.963 ( 1.954 1.128 -0.712) 2.366 9.111 ( -3.731 -2.154 0.127) 4.310 9.171 ( 0.473 0.273 0.884) 1.038 9.229 ( 1.185 0.684 0.283) 1.397 9.731 ( 1.422 0.821 -1.377) 2.143 9.818 ( 1.889 1.091 1.846) 2.857 9.872 ( -1.626 -0.939 1.796) 2.598 9.961 ( 2.902 1.676 0.947) 3.482 10.060 ( 1.038 0.600 -0.459) 1.284 10.069 ( 1.945 1.123 -0.730) 2.362 10.481 ( -1.880 -1.085 0.883) 2.343 10.523 ( -4.136 -2.388 0.381) 4.791 10.555 ( -4.965 -2.867 -0.145) 5.735======================= Grid point 229 (49/70) =======================q-point: ( 0.12 0.12 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 2.00e-05 2.00e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.766 ( -2.743 -0.380 4.467) 5.256 0.984 ( -0.500 12.027 6.667) 13.760 1.256 ( 3.917 8.881 -0.640) 9.727 1.474 ( 1.042 0.134 -2.003) 2.261 1.533 ( 5.356 3.679 -0.566) 6.522 1.563 ( 3.238 1.886 -1.387) 3.996 1.628 ( 1.572 3.790 -1.638) 4.418 1.908 ( -0.088 0.894 -4.163) 4.259 2.317 ( -5.117 -6.681 -0.485) 8.429 2.374 ( -2.873 -5.029 -0.992) 5.876 2.500 ( 2.275 2.796 1.208) 3.801 2.990 ( -4.653 -7.260 -0.119) 8.624 3.204 ( 4.323 -5.071 -0.033) 6.664 3.235 ( -6.165 -3.414 0.403) 7.058 3.460 ( 0.806 1.222 -0.451) 1.532 3.968 ( -5.507 -7.918 0.733) 9.672 5.126 ( -7.574 -14.413 -0.218) 16.284 5.311 ( -3.565 -5.642 -0.221) 6.678 8.007 ( 1.976 6.695 0.553) 7.002 8.104 ( 6.255 8.643 0.313) 10.673 8.724 ( 1.325 1.816 -0.132) 2.252 8.748 ( 2.215 4.144 0.286) 4.708 8.903 ( -1.425 -2.582 -0.911) 3.087 8.933 ( -0.657 -2.080 -0.699) 2.291 9.153 ( -0.444 -0.636 1.109) 1.354 9.192 ( 0.853 1.471 -0.283) 1.723 9.210 ( 1.434 2.286 0.504) 2.745 9.705 ( -2.261 -1.067 -0.254) 2.513 9.754 ( -1.509 -3.837 1.133) 4.275 9.869 ( -0.521 -4.826 0.657) 4.899 9.886 ( -4.227 -3.669 0.036) 5.597 10.030 ( -1.560 -2.736 -0.824) 3.256 10.112 ( 4.012 6.285 0.567) 7.478 10.532 ( 2.542 1.852 0.746) 3.232 10.579 ( 0.984 3.625 -0.083) 3.757 10.651 ( 3.248 6.406 -0.176) 7.185======================= Grid point 230 (50/70) =======================q-point: ( 0.25 0.12 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 2.00e-05 2.00e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.725 ( -2.283 5.155 0.543) 5.663 1.128 ( 3.071 10.164 4.919) 11.702 1.333 ( 0.242 1.377 -1.177) 1.827 1.482 ( 0.956 -1.569 -2.230) 2.889 1.623 ( 2.811 1.817 -2.182) 3.996 1.656 ( 2.156 1.857 0.492) 2.887 1.759 ( 5.874 4.273 -0.995) 7.331 1.918 ( -0.949 2.269 -4.379) 5.022 2.134 ( -5.278 -7.414 1.487) 9.222 2.251 ( -6.268 -2.558 -1.728) 6.987 2.661 ( 9.733 8.788 1.420) 13.190 2.835 ( -5.847 -4.367 0.097) 7.298 3.068 ( -6.855 -4.914 0.384) 8.444 3.203 ( 5.210 -11.009 -0.017) 12.179 3.525 ( -0.564 6.284 -0.462) 6.326 3.777 ( -5.079 -7.052 1.846) 8.884 4.800 ( -12.922 -12.486 -0.359) 17.973 5.176 ( -3.762 -6.924 -0.228) 7.883 8.130 ( 3.706 6.644 0.590) 7.630 8.313 ( 7.545 7.602 0.444) 10.720 8.742 ( 0.001 -1.741 -0.034) 1.741 8.814 ( -0.179 1.989 0.265) 2.014 8.874 ( -0.386 0.396 -0.684) 0.879 8.914 ( 0.538 0.097 -0.508) 0.746 9.137 ( -0.524 -1.145 0.288) 1.292 9.180 ( 1.906 -0.246 0.635) 2.024 9.340 ( 4.807 5.943 0.270) 7.648 9.608 ( -4.961 -3.703 1.588) 6.391 9.715 ( -0.831 -2.403 -0.621) 2.618 9.741 ( -6.430 -4.083 0.110) 7.617 9.813 ( -1.110 -2.737 -0.373) 2.977 9.970 ( -1.783 -2.597 -0.690) 3.225 10.274 ( 5.644 6.826 0.569) 8.875 10.570 ( -0.149 0.405 0.291) 0.520 10.635 ( 3.287 0.114 -0.232) 3.297 10.770 ( 2.646 5.783 -0.272) 6.365======================= Grid point 231 (51/70) =======================q-point: ( 0.38 0.12 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 2.00e-05 2.00e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.846 ( 7.198 9.591 -1.146) 12.046 1.254 ( 2.096 4.229 3.276) 5.746 1.296 ( -4.485 -2.810 -2.119) 5.700 1.473 ( 1.552 -4.422 -1.138) 4.823 1.669 ( 1.907 -3.296 -2.214) 4.404 1.684 ( -0.967 0.668 -0.212) 1.194 1.807 ( 0.711 2.380 0.475) 2.529 1.977 ( 2.105 7.042 -1.022) 7.421 2.033 ( -4.358 -0.446 -0.413) 4.400 2.134 ( -4.733 2.512 -2.378) 5.862 2.691 ( -3.984 -2.816 0.212) 4.883 2.931 ( -2.971 -3.460 0.246) 4.567 2.996 ( 12.107 11.368 1.057) 16.641 3.180 ( 4.871 -11.451 0.165) 12.445 3.394 ( -11.708 -4.573 1.001) 12.609 3.789 ( 8.038 -2.977 0.971) 8.626 4.486 ( -12.534 -0.543 -0.317) 12.550 5.070 ( 0.551 -6.939 -0.240) 6.965 8.243 ( 1.480 5.089 0.316) 5.309 8.494 ( 5.811 2.801 0.738) 6.493 8.701 ( -1.812 -1.601 0.016) 2.418 8.795 ( -2.204 0.685 -0.089) 2.310 8.846 ( -1.872 -0.461 -0.806) 2.090 8.955 ( 1.084 1.600 0.736) 2.068 9.124 ( 0.497 -0.759 0.264) 0.945 9.278 ( 6.909 2.130 0.475) 7.245 9.465 ( 2.412 4.044 0.296) 4.718 9.469 ( -4.238 -7.145 1.090) 8.379 9.596 ( -5.493 -0.090 0.082) 5.494 9.682 ( -1.104 -0.812 -0.848) 1.612 9.785 ( -0.625 -0.172 -0.565) 0.860 9.927 ( -0.263 -1.841 -0.356) 1.894 10.421 ( 3.774 4.702 0.202) 6.033 10.536 ( -2.577 -1.500 0.475) 3.019 10.683 ( 3.169 -2.411 -0.552) 4.020 10.845 ( -0.064 4.076 -0.342) 4.091======================= Grid point 232 (52/70) =======================q-point: (-0.50 0.12 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 2.00e-05 2.00e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.023 ( -3.075 -3.359 -5.988) 7.523 1.201 ( 4.609 4.788 0.912) 6.708 1.290 ( -0.776 0.297 2.340) 2.483 1.456 ( 1.915 -4.872 0.679) 5.278 1.643 ( -0.987 -1.842 -2.081) 2.949 1.661 ( -1.744 0.728 0.324) 1.918 1.807 ( -7.905 0.540 -0.688) 7.953 1.993 ( 3.894 3.606 1.333) 5.472 2.058 ( -0.611 1.753 -2.494) 3.109 2.165 ( 1.682 5.820 -3.254) 6.877 2.677 ( 3.808 1.555 0.499) 4.143 2.895 ( -0.626 0.104 0.793) 1.016 2.982 ( -15.271 -4.034 1.312) 15.849 3.165 ( 7.405 -9.338 0.644) 11.936 3.400 ( 8.492 6.713 0.818) 10.856 3.817 ( 1.244 -8.415 0.304) 8.512 4.470 ( 5.473 10.870 0.049) 12.170 5.073 ( 5.963 -3.868 -0.306) 7.115 8.255 ( -4.074 1.359 0.098) 4.296 8.497 ( -5.366 -3.974 0.649) 6.709 8.690 ( 1.590 1.205 0.236) 2.008 8.798 ( 0.793 2.154 -0.315) 2.317 8.839 ( 1.015 1.181 -0.571) 1.658 8.949 ( -2.806 -0.080 1.056) 3.000 9.135 ( 1.432 -0.537 0.092) 1.532 9.274 ( -5.118 -5.371 0.431) 7.432 9.440 ( -4.429 0.497 0.702) 4.512 9.490 ( 8.415 0.642 0.518) 8.455 9.610 ( 3.185 3.211 0.106) 4.524 9.672 ( -0.132 1.378 -0.682) 1.543 9.787 ( 0.883 0.197 -0.708) 1.148 9.929 ( 1.901 -0.627 -0.368) 2.035 10.414 ( -6.436 -0.847 0.325) 6.500 10.533 ( 2.038 1.211 0.576) 2.440 10.691 ( 1.304 -3.819 -0.722) 4.099 10.845 ( -3.498 2.158 -0.352) 4.125======================= Grid point 233 (53/70) =======================q-point: (-0.38 0.12 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 2.00e-05 2.00e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.841 ( -5.575 -6.059 -2.659) 8.652 1.206 ( -7.209 -4.048 3.783) 9.092 1.347 ( 1.142 0.346 -0.896) 1.493 1.457 ( 2.039 -0.519 -0.020) 2.104 1.596 ( -3.933 1.072 -3.879) 5.627 1.632 ( -4.295 1.370 1.791) 4.851 1.684 ( -4.883 3.109 -0.828) 5.848 1.984 ( -4.907 -3.316 -3.897) 7.090 2.154 ( 10.534 -0.850 1.034) 10.619 2.265 ( 4.626 2.655 -2.699) 5.978 2.636 ( -12.285 -1.781 1.833) 12.548 2.828 ( 7.349 3.476 0.209) 8.132 3.026 ( 6.747 6.073 1.158) 9.152 3.197 ( 6.953 -8.383 0.174) 10.893 3.511 ( -4.156 4.518 -0.018) 6.139 3.812 ( 7.508 -1.973 0.893) 7.814 4.785 ( 17.290 6.215 -0.018) 18.373 5.181 ( 7.931 -0.509 -0.322) 7.954 8.150 ( -6.974 -1.447 0.216) 7.126 8.307 ( -10.991 -2.364 0.545) 11.256 8.733 ( 1.426 0.016 0.063) 1.428 8.822 ( -1.025 0.270 -0.020) 1.060 8.874 ( -1.348 0.651 -0.293) 1.525 8.893 ( 0.568 1.180 -0.172) 1.321 9.159 ( 0.729 -1.911 -0.489) 2.104 9.168 ( -0.298 -0.954 1.117) 1.499 9.328 ( -7.352 -0.010 0.469) 7.367 9.647 ( 7.714 -0.950 1.256) 7.873 9.683 ( 1.121 2.094 -0.473) 2.422 9.741 ( 5.507 3.499 0.255) 6.529 9.821 ( 3.508 -0.941 -0.701) 3.699 9.972 ( 3.060 0.061 -0.679) 3.136 10.266 ( -8.834 -0.782 0.741) 8.900 10.556 ( -0.782 0.898 0.515) 1.298 10.651 ( -1.418 -3.644 -0.498) 3.942 10.771 ( -6.209 0.549 -0.311) 6.241======================= Grid point 238 (54/70) =======================q-point: ( 0.25 0.25 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 2.00e-05 2.00e-05 Number of triplets: 290Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.900 ( -0.729 10.697 -2.832) 11.090 1.274 ( 0.685 3.341 2.263) 4.093 1.325 ( 0.502 -3.138 0.322) 3.194 1.386 ( -2.129 -6.633 0.360) 6.975 1.629 ( 0.305 -0.485 -2.881) 2.937 1.687 ( 2.011 1.377 0.845) 2.580 1.815 ( 0.466 0.851 -0.011) 0.970 2.027 ( 0.377 3.597 -0.144) 3.620 2.042 ( 0.457 1.290 -2.040) 2.456 2.248 ( 0.790 4.126 -2.964) 5.141 2.748 ( -1.794 -4.353 0.355) 4.722 2.888 ( 6.255 6.537 0.529) 9.063 2.970 ( 0.100 -5.654 0.997) 5.742 2.983 ( -3.612 -1.163 0.538) 3.833 3.586 ( 2.841 -5.126 0.043) 5.861 3.622 ( -9.675 -4.959 1.577) 10.986 4.616 ( -1.560 -3.812 -0.205) 4.124 5.010 ( -5.263 -8.749 -0.384) 10.217 8.268 ( 3.133 6.446 0.420) 7.180 8.449 ( 2.553 4.419 0.529) 5.131 8.703 ( -0.196 -0.908 0.011) 0.929 8.815 ( -0.394 -0.610 -0.779) 1.065 8.886 ( -0.211 -1.282 -0.097) 1.303 8.932 ( 0.797 1.265 0.393) 1.546 9.135 ( 0.104 1.752 0.191) 1.765 9.202 ( 2.240 2.728 0.843) 3.629 9.450 ( 2.098 2.576 0.734) 3.403 9.490 ( -3.982 -5.442 0.934) 6.808 9.658 ( -1.213 -3.440 -0.082) 3.648 9.678 ( -1.952 -1.953 -0.656) 2.838 9.795 ( 0.626 0.848 -0.444) 1.144 9.917 ( -1.595 -2.473 -0.508) 2.986 10.406 ( 3.723 5.942 0.515) 7.031 10.559 ( -0.390 -1.496 0.134) 1.551 10.634 ( -0.766 -0.222 -0.695) 1.058 10.868 ( 2.010 3.535 -0.292) 4.077======================= Grid point 239 (55/70) =======================q-point: ( 0.38 0.25 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 2.00e-05 2.00e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.024 ( 1.858 5.212 -2.994) 6.291 1.230 ( -4.467 -1.066 -0.234) 4.599 1.300 ( 0.971 -0.178 0.813) 1.279 1.343 ( 3.405 -5.322 3.141) 7.056 1.626 ( 0.377 -0.746 -2.997) 3.111 1.715 ( -2.101 2.240 0.850) 3.187 1.794 ( 2.374 -2.375 1.478) 3.670 2.048 ( -1.680 1.214 -1.872) 2.793 2.074 ( 0.697 0.340 -2.461) 2.580 2.364 ( -8.472 17.264 -1.719) 19.308 2.649 ( -0.933 -0.507 0.565) 1.203 2.825 ( 6.979 -12.597 -0.421) 14.407 2.932 ( 3.021 -5.412 0.816) 6.252 3.232 ( -4.915 6.553 0.060) 8.191 3.347 ( -2.296 5.339 1.875) 6.107 3.601 ( 8.280 -13.593 0.978) 15.947 4.614 ( -6.093 10.128 -0.344) 11.825 4.891 ( 5.822 -9.881 -0.392) 11.475 8.350 ( -2.629 4.930 0.379) 5.600 8.472 ( 2.130 -3.727 0.561) 4.330 8.718 ( -1.086 1.699 0.105) 2.019 8.807 ( -0.066 0.306 -0.896) 0.949 8.856 ( -1.682 2.205 -0.114) 2.775 8.939 ( 2.024 -3.214 0.200) 3.803 9.166 ( -2.650 5.080 0.993) 5.815 9.303 ( -1.557 -2.612 0.549) 3.090 9.321 ( 5.341 -4.040 1.177) 6.800 9.524 ( -1.248 1.524 0.448) 2.020 9.610 ( -0.722 1.468 -0.369) 1.677 9.656 ( 1.239 -1.908 -0.627) 2.359 9.814 ( -1.578 2.553 -0.400) 3.027 9.884 ( 1.430 -2.311 -0.284) 2.733 10.506 ( -1.765 1.991 -0.030) 2.662 10.508 ( 0.183 0.369 0.468) 0.623 10.629 ( 1.644 -2.525 -0.866) 3.135 10.904 ( -0.895 1.563 -0.290) 1.824======================= Grid point 292 (56/70) =======================q-point: ( 0.00 0.00 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 2.00e-05 2.00e-05 Number of triplets: 70Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.893 ( 0.000 -0.000 3.496) 3.496 0.893 ( 0.000 -0.000 3.496) 3.496 1.102 ( 0.000 -0.000 3.566) 3.566 1.418 ( 0.000 -0.000 -0.662) 0.662 1.418 ( 0.000 -0.000 -0.662) 0.662 1.482 ( -0.000 -0.000 -1.756) 1.756 1.482 ( 0.000 -0.000 -1.756) 1.756 1.848 ( 0.000 0.000 -1.655) 1.655 2.419 ( 0.000 0.000 -1.140) 1.140 2.490 ( -0.000 0.000 0.081) 0.081 2.490 ( 0.000 0.000 0.081) 0.081 3.160 ( 0.000 -0.000 -0.348) 0.348 3.160 ( 0.000 0.000 -0.348) 0.348 3.392 ( 0.000 0.000 0.248) 0.248 3.488 ( 0.000 0.000 -0.263) 0.263 4.157 ( 0.000 0.000 -0.205) 0.205 5.438 ( 0.000 -0.000 -0.044) 0.044 5.438 ( 0.000 0.000 -0.044) 0.044 7.885 ( -0.000 0.000 0.173) 0.173 7.885 ( 0.000 0.000 0.173) 0.173 8.657 ( 0.000 0.000 -0.023) 0.023 8.657 ( 0.000 0.000 -0.023) 0.023 8.976 ( -0.000 0.000 -0.343) 0.343 8.976 ( 0.000 0.000 -0.343) 0.343 9.066 ( 0.000 0.000 0.051) 0.051 9.183 ( 0.000 0.000 0.209) 0.209 9.253 ( 0.000 0.000 0.259) 0.259 9.722 ( 0.000 -0.000 -0.709) 0.709 9.868 ( 0.000 -0.000 0.854) 0.854 9.868 ( 0.000 0.000 0.854) 0.854 10.017 ( 0.000 0.000 0.513) 0.513 10.086 ( 0.000 -0.000 -0.226) 0.226 10.086 ( -0.000 -0.000 -0.226) 0.226 10.470 ( 0.000 0.000 0.285) 0.285 10.481 ( 0.000 0.000 0.140) 0.140 10.481 ( 0.000 -0.000 0.140) 0.140======================= Grid point 293 (57/70) =======================q-point: ( 0.12 0.00 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 2.00e-05 2.00e-05 Number of triplets: 164Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.928 ( 4.042 2.334 5.183) 6.975 0.987 ( -6.567 -3.791 5.105) 9.141 1.068 ( 9.365 5.407 -1.839) 10.969 1.426 ( 0.625 0.361 -0.992) 1.227 1.459 ( 3.976 2.295 -0.634) 4.634 1.506 ( 1.449 0.837 -2.352) 2.887 1.535 ( 4.001 2.310 0.087) 4.620 1.845 ( -0.190 -0.110 -1.636) 1.650 2.382 ( -3.415 -1.971 -0.815) 4.026 2.450 ( -3.496 -2.019 -0.059) 4.037 2.485 ( 0.438 0.253 0.272) 0.574 3.095 ( -5.238 -3.024 0.056) 6.049 3.189 ( 1.896 1.094 -0.811) 2.334 3.336 ( -4.016 -2.319 0.286) 4.646 3.463 ( -1.835 -1.059 -0.236) 2.132 4.091 ( -5.433 -3.137 0.043) 6.274 5.328 ( -9.231 -5.329 -0.177) 10.660 5.391 ( -3.787 -2.186 0.012) 4.373 7.926 ( 3.646 2.105 0.727) 4.273 7.972 ( 6.795 3.923 -0.323) 7.853 8.684 ( 2.261 1.306 -0.041) 2.611 8.690 ( 2.691 1.554 0.026) 3.107 8.938 ( -2.640 -1.524 -0.343) 3.068 8.954 ( -1.672 -0.965 -0.360) 1.964 9.114 ( 3.948 2.279 0.014) 4.559 9.182 ( -0.305 -0.176 0.281) 0.450 9.233 ( -1.511 -0.872 0.226) 1.759 9.711 ( -1.057 -0.610 -0.502) 1.319 9.835 ( -2.432 -1.404 1.031) 2.991 9.908 ( 1.134 0.655 0.298) 1.343 9.973 ( -3.654 -2.110 0.502) 4.249 10.051 ( -0.284 -0.164 -0.114) 0.347 10.061 ( -2.042 -1.179 -0.336) 2.382 10.509 ( 2.131 1.230 0.256) 2.474 10.529 ( 4.175 2.411 0.420) 4.839 10.538 ( 4.259 2.459 -0.228) 4.923======================= Grid point 294 (58/70) =======================q-point: ( 0.25 0.00 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 2.00e-05 2.00e-05 Number of triplets: 165Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.793 ( -7.263 -4.193 2.713) 8.814 1.071 ( 7.677 4.432 5.719) 10.549 1.266 ( 5.085 2.936 -0.010) 5.872 1.442 ( 0.680 0.393 -1.439) 1.639 1.550 ( 2.388 1.379 -2.373) 3.638 1.610 ( 5.609 3.239 -1.841) 6.734 1.631 ( 5.300 3.060 0.282) 6.126 1.849 ( 1.024 0.591 -0.981) 1.536 2.262 ( -6.304 -3.640 0.027) 7.279 2.325 ( -7.167 -4.138 0.058) 8.276 2.553 ( 6.273 3.622 0.102) 7.244 2.932 ( -8.078 -4.664 0.058) 9.328 3.147 ( -6.154 -3.553 -1.038) 7.181 3.322 ( 3.582 2.068 -0.267) 4.145 3.423 ( -1.253 -0.724 -0.127) 1.453 3.926 ( -7.871 -4.544 0.841) 9.127 5.026 ( -16.029 -9.255 -0.448) 18.515 5.278 ( -5.438 -3.140 0.054) 6.280 8.041 ( 5.712 3.298 0.922) 6.659 8.175 ( 9.920 5.727 -0.259) 11.458 8.744 ( 2.096 1.210 -0.343) 2.445 8.768 ( 3.385 1.955 0.474) 3.938 8.879 ( -2.023 -1.168 -0.344) 2.361 8.909 ( -1.716 -0.991 -0.602) 2.071 9.166 ( -0.930 -0.537 0.336) 1.125 9.200 ( -0.709 -0.410 0.289) 0.869 9.237 ( 6.155 3.554 -0.155) 7.109 9.669 ( -2.458 -1.419 0.452) 2.874 9.765 ( -3.493 -2.017 0.270) 4.043 9.826 ( -6.650 -3.839 -0.126) 7.680 9.876 ( -4.073 -2.351 0.282) 4.711 10.003 ( -2.536 -1.464 -0.279) 2.941 10.158 ( 7.398 4.271 0.028) 8.543 10.556 ( 1.471 0.849 -0.185) 1.708 10.632 ( 4.121 2.380 0.817) 4.829 10.654 ( 5.154 2.975 -0.419) 5.966======================= Grid point 295 (59/70) =======================q-point: ( 0.38 0.00 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 2.00e-05 2.00e-05 Number of triplets: 164Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.744 ( 4.293 2.479 3.621) 6.139 1.248 ( 6.293 3.634 4.963) 8.800 1.303 ( -2.148 -1.240 -0.812) 2.610 1.455 ( 0.430 0.248 -1.915) 1.978 1.640 ( 6.224 3.594 -1.617) 7.367 1.659 ( 0.340 0.196 -0.547) 0.673 1.694 ( -1.108 -0.640 -4.056) 4.253 1.928 ( 4.726 2.729 1.795) 5.745 2.119 ( -10.375 -5.990 0.207) 11.982 2.131 ( -4.029 -2.326 0.444) 4.673 2.755 ( -6.209 -3.585 -0.220) 7.173 2.799 ( 13.962 8.061 -0.417) 16.127 3.000 ( -5.383 -3.108 -0.717) 6.256 3.362 ( -3.475 -2.007 -0.592) 4.056 3.409 ( -0.041 -0.023 0.032) 0.057 3.811 ( 1.027 0.593 1.542) 1.946 4.616 ( -17.837 -10.298 -0.626) 20.606 5.162 ( -3.959 -2.285 0.034) 4.571 8.170 ( 4.763 2.750 0.628) 5.535 8.408 ( 9.420 5.438 0.211) 10.879 8.746 ( -2.164 -1.250 -0.479) 2.545 8.792 ( -1.362 -0.786 0.400) 1.622 8.844 ( -1.381 -0.797 -0.426) 1.650 8.923 ( 2.768 1.598 -0.197) 3.202 9.147 ( -0.547 -0.316 0.415) 0.755 9.238 ( 4.404 2.543 0.212) 5.090 9.381 ( 5.600 3.233 -0.475) 6.484 9.600 ( -3.288 -1.898 1.986) 4.285 9.642 ( -8.642 -4.989 -0.114) 9.979 9.684 ( -2.917 -1.684 -1.244) 3.590 9.800 ( -2.225 -1.284 -0.036) 2.569 9.952 ( -1.733 -1.001 -0.085) 2.003 10.332 ( 6.703 3.870 -0.096) 7.740 10.564 ( -0.890 -0.514 0.016) 1.028 10.710 ( 2.424 1.399 0.458) 2.836 10.757 ( 3.280 1.894 -0.380) 3.807======================= Grid point 296 (60/70) =======================q-point: (-0.50 0.00 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 2.00e-05 2.00e-05 Number of triplets: 165Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.920 ( 5.334 3.079 -0.553) 6.183 1.190 ( -3.243 -1.873 -0.997) 3.875 1.331 ( 1.044 0.603 2.764) 3.015 1.462 ( 0.160 0.092 -2.383) 2.390 1.651 ( -0.357 -0.206 -0.272) 0.494 1.666 ( -1.006 -0.581 -1.461) 1.866 1.838 ( -1.644 -0.949 0.019) 1.898 1.871 ( 1.260 0.727 -0.257) 1.477 2.010 ( 1.656 0.956 0.478) 1.971 2.085 ( 0.093 0.054 -0.813) 0.820 2.675 ( -0.225 -0.130 0.072) 0.270 2.919 ( -0.904 -0.522 0.399) 1.117 3.103 ( -1.410 -0.814 0.142) 1.634 3.171 ( 0.779 0.450 0.648) 1.109 3.411 ( -0.001 -0.001 0.107) 0.107 3.917 ( 0.869 0.502 0.148) 1.014 4.325 ( -0.614 -0.355 -0.008) 0.709 5.113 ( 0.057 0.033 -0.075) 0.100 8.235 ( 0.279 0.161 0.019) 0.323 8.567 ( 0.355 0.205 0.364) 0.549 8.671 ( -0.605 -0.350 0.068) 0.702 8.768 ( 0.092 0.053 0.015) 0.107 8.822 ( -0.117 -0.067 -0.327) 0.354 8.965 ( -0.120 -0.069 0.445) 0.466 9.144 ( 0.250 0.144 0.015) 0.289 9.353 ( 0.135 0.078 0.159) 0.223 9.454 ( -1.044 -0.603 0.413) 1.274 9.479 ( -0.232 -0.134 -0.035) 0.270 9.558 ( 1.702 0.983 0.449) 2.016 9.642 ( -0.681 -0.393 -0.717) 1.065 9.775 ( 0.084 0.049 -0.266) 0.283 9.930 ( 0.058 0.033 -0.118) 0.135 10.428 ( -0.218 -0.126 -0.020) 0.252 10.535 ( -0.018 -0.011 0.401) 0.401 10.742 ( 0.290 0.167 -0.199) 0.389 10.796 ( -0.108 -0.062 -0.186) 0.224======================= Grid point 298 (61/70) =======================q-point: (-0.38 0.00 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 2.00e-05 2.00e-05 Number of triplets: 164Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.839 ( -5.586 -3.225 -5.698) 8.606 1.291 ( 5.130 2.962 0.614) 5.955 1.302 ( -4.055 -2.341 0.275) 4.691 1.462 ( -0.219 -0.127 -2.889) 2.900 1.607 ( -7.958 -4.594 1.406) 9.296 1.642 ( -0.435 -0.251 0.855) 0.991 1.648 ( -0.635 -0.366 0.721) 1.028 1.977 ( -4.162 -2.403 -2.794) 5.559 2.122 ( 10.392 6.000 -0.138) 12.000 2.146 ( 4.582 2.645 -1.211) 5.427 2.749 ( 6.306 3.641 0.339) 7.289 2.777 ( -13.798 -7.966 1.657) 16.019 2.976 ( 4.497 2.596 1.578) 5.427 3.349 ( 3.030 1.750 0.730) 3.574 3.409 ( 0.039 0.022 0.035) 0.057 3.834 ( -0.903 -0.522 -0.710) 1.262 4.605 ( 17.898 10.333 0.463) 20.672 5.164 ( 4.018 2.320 -0.183) 4.643 8.181 ( -4.395 -2.538 -0.481) 5.098 8.407 ( -9.787 -5.651 0.307) 11.305 8.735 ( 2.077 1.199 0.540) 2.458 8.799 ( 1.815 1.048 -0.274) 2.114 8.842 ( 1.513 0.873 -0.183) 1.756 8.915 ( -3.256 -1.880 0.597) 3.807 9.157 ( 0.823 0.475 -0.554) 1.100 9.236 ( -4.659 -2.690 0.342) 5.390 9.367 ( -5.269 -3.042 0.806) 6.137 9.637 ( 2.188 1.263 -1.571) 2.975 9.638 ( 8.568 4.947 0.320) 9.899 9.661 ( 3.770 2.177 1.009) 4.469 9.803 ( 2.342 1.352 -0.406) 2.735 9.954 ( 1.754 1.013 -0.264) 2.042 10.326 ( -6.762 -3.904 0.447) 7.820 10.559 ( 0.580 0.335 0.473) 0.821 10.722 ( -1.967 -1.136 -0.762) 2.396 10.752 ( -3.462 -1.999 0.081) 3.998======================= Grid point 299 (62/70) =======================q-point: (-0.25 0.00 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 2.00e-05 2.00e-05 Number of triplets: 165Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.816 ( 3.748 2.164 -0.015) 4.328 1.144 ( -8.147 -4.704 -1.046) 9.466 1.290 ( -5.126 -2.960 -2.137) 6.293 1.450 ( -0.756 -0.436 -2.556) 2.701 1.501 ( -2.020 -1.166 2.331) 3.298 1.573 ( -5.363 -3.096 1.931) 6.486 1.633 ( -2.492 -1.439 -0.175) 2.883 1.867 ( -3.019 -1.743 -2.553) 4.321 2.273 ( 5.727 3.307 -1.197) 6.721 2.325 ( 6.947 4.011 0.031) 8.021 2.542 ( -5.532 -3.194 1.124) 6.486 2.934 ( 8.485 4.899 -0.171) 9.799 3.119 ( 6.332 3.656 1.662) 7.498 3.318 ( -2.809 -1.621 0.174) 3.248 3.423 ( 1.244 0.718 -0.109) 1.441 3.936 ( 7.235 4.177 -0.205) 8.357 5.019 ( 16.258 9.387 0.242) 18.775 5.280 ( 5.409 3.123 -0.193) 6.249 8.056 ( -5.711 -3.297 -0.621) 6.624 8.166 ( -10.177 -5.875 0.634) 11.768 8.738 ( -1.691 -0.976 0.247) 1.968 8.774 ( -3.848 -2.222 -0.055) 4.444 8.880 ( 1.995 1.152 -0.373) 2.334 8.902 ( 2.167 1.251 0.095) 2.504 9.171 ( 0.420 0.242 -0.072) 0.490 9.200 ( 0.988 0.570 0.268) 1.171 9.232 ( -5.865 -3.386 0.364) 6.783 9.677 ( 1.753 1.012 -0.421) 2.068 9.766 ( 4.095 2.364 0.237) 4.735 9.820 ( 6.535 3.773 0.522) 7.564 9.881 ( 4.063 2.345 -0.237) 4.697 10.004 ( 2.425 1.400 -0.323) 2.818 10.154 ( -7.223 -4.170 0.447) 8.352 10.545 ( -1.599 -0.923 0.785) 2.007 10.646 ( -5.205 -3.005 0.330) 6.019 10.651 ( -4.044 -2.335 -1.009) 4.777======================= Grid point 300 (63/70) =======================q-point: (-0.12 0.00 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 2.00e-05 2.00e-05 Number of triplets: 164Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.938 ( 2.939 1.697 6.698) 7.508 0.974 ( -5.745 -3.317 0.895) 6.694 1.097 ( -6.895 -3.981 -1.513) 8.104 1.430 ( -0.836 -0.483 -0.901) 1.321 1.455 ( -3.373 -1.947 -0.363) 3.911 1.477 ( -0.289 -0.167 -0.233) 0.407 1.550 ( -3.991 -2.304 -1.221) 4.768 1.846 ( 0.072 0.041 -1.690) 1.693 2.383 ( 3.223 1.861 -0.952) 3.841 2.448 ( 3.512 2.027 0.184) 4.059 2.487 ( -0.264 -0.152 0.144) 0.337 3.101 ( 5.139 2.967 -0.562) 5.960 3.178 ( -1.072 -0.619 0.335) 1.283 3.337 ( 3.891 2.246 0.230) 4.499 3.463 ( 1.847 1.067 -0.220) 2.144 4.092 ( 5.258 3.036 -0.092) 6.072 5.325 ( 9.386 5.419 0.038) 10.838 5.392 ( 3.726 2.151 -0.120) 4.305 7.938 ( -4.021 -2.321 -0.375) 4.658 7.962 ( -6.573 -3.795 0.650) 7.618 8.685 ( -2.169 -1.252 -0.058) 2.505 8.690 ( -2.769 -1.598 0.052) 3.197 8.938 ( 2.651 1.530 -0.335) 3.079 8.953 ( 1.790 1.033 -0.251) 2.082 9.114 ( -3.848 -2.222 0.091) 4.444 9.182 ( 0.270 0.156 0.248) 0.399 9.234 ( 1.463 0.845 0.185) 1.700 9.711 ( 0.997 0.575 -0.547) 1.274 9.841 ( 2.294 1.325 0.469) 2.690 9.901 ( -0.900 -0.520 1.008) 1.448 9.974 ( 3.446 1.989 0.339) 3.993 10.053 ( 0.356 0.205 -0.258) 0.485 10.060 ( 2.041 1.179 -0.235) 2.369 10.499 ( -1.937 -1.119 0.896) 2.410 10.531 ( -4.083 -2.357 0.395) 4.731 10.545 ( -4.543 -2.623 -0.819) 5.309======================= Grid point 302 (64/70) =======================q-point: ( 0.12 0.12 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 2.00e-05 2.00e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.835 ( -3.956 -6.376 2.160) 7.808 1.085 ( 1.844 9.080 3.031) 9.748 1.229 ( 3.648 8.140 -1.310) 9.016 1.452 ( -1.053 1.683 0.045) 1.986 1.483 ( 4.461 0.781 -2.539) 5.192 1.576 ( 5.263 5.944 0.791) 7.978 1.607 ( 1.326 4.048 -0.546) 4.294 1.845 ( -0.183 0.487 -1.820) 1.893 2.305 ( -3.613 -5.458 -0.456) 6.561 2.362 ( -3.487 -6.338 -0.210) 7.237 2.518 ( 2.359 3.615 0.556) 4.352 2.988 ( -4.270 -7.042 -0.032) 8.235 3.202 ( 1.298 -1.779 -0.098) 2.204 3.243 ( -4.300 -5.583 0.236) 7.051 3.454 ( 0.820 1.357 -0.177) 1.595 3.977 ( -4.744 -7.614 0.223) 8.974 5.123 ( -7.925 -14.213 -0.079) 16.273 5.308 ( -3.461 -5.785 -0.085) 6.742 8.016 ( 2.740 6.126 0.267) 6.716 8.107 ( 5.784 9.070 0.071) 10.757 8.723 ( 1.280 1.995 -0.031) 2.371 8.753 ( 2.396 4.323 0.135) 4.945 8.891 ( -1.473 -2.579 -0.350) 2.991 8.923 ( -0.892 -1.915 -0.289) 2.133 9.168 ( -0.578 -0.888 0.458) 1.154 9.187 ( 1.015 1.686 -0.219) 1.980 9.219 ( 1.388 2.307 0.294) 2.708 9.698 ( -0.597 -0.621 -0.251) 0.897 9.773 ( -2.674 -4.403 0.603) 5.186 9.875 ( -1.723 -4.114 0.073) 4.461 9.891 ( -3.711 -5.421 0.246) 6.574 10.018 ( -1.600 -2.765 -0.339) 3.213 10.120 ( 4.078 6.817 0.223) 7.946 10.547 ( 2.009 1.695 0.639) 2.705 10.575 ( 1.022 3.298 -0.254) 3.462 10.647 ( 3.466 6.297 -0.153) 7.189======================= Grid point 303 (65/70) =======================q-point: ( 0.25 0.12 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 2.00e-05 2.00e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.743 ( -1.131 1.119 1.401) 2.120 1.223 ( 3.199 7.797 3.995) 9.326 1.316 ( 0.363 1.725 -0.185) 1.773 1.453 ( -0.048 0.298 -0.394) 0.496 1.571 ( 3.935 0.978 -2.944) 5.011 1.660 ( 1.144 2.003 -0.039) 2.307 1.737 ( 1.976 6.270 -1.919) 6.849 1.866 ( 3.100 1.618 -0.039) 3.497 2.164 ( -4.700 -5.577 1.459) 7.438 2.220 ( -5.778 -4.930 -1.328) 7.710 2.678 ( 8.936 8.921 0.195) 12.628 2.835 ( -6.036 -4.276 -0.059) 7.398 3.067 ( -7.230 -4.331 -0.504) 8.442 3.203 ( 4.885 -10.534 -0.045) 11.612 3.517 ( -0.708 6.258 -0.351) 6.307 3.806 ( -4.029 -6.993 1.094) 8.144 4.792 ( -13.279 -12.238 -0.359) 18.062 5.174 ( -3.648 -7.081 -0.026) 7.965 8.142 ( 3.823 6.275 0.557) 7.369 8.318 ( 7.732 7.826 0.050) 11.001 8.740 ( -0.156 -1.597 -0.136) 1.610 8.817 ( -0.447 0.694 0.081) 0.829 8.867 ( -0.430 1.521 -0.048) 1.582 8.904 ( 1.068 0.739 -0.501) 1.392 9.141 ( -0.491 -1.614 0.271) 1.709 9.189 ( 1.936 -0.044 0.228) 1.950 9.342 ( 4.508 6.156 -0.073) 7.630 9.639 ( -4.619 -3.623 1.416) 6.039 9.699 ( -1.111 -2.581 -0.905) 2.953 9.743 ( -6.744 -4.100 0.062) 7.893 9.810 ( -1.131 -3.206 -0.051) 3.400 9.960 ( -1.490 -2.556 -0.232) 2.968 10.281 ( 5.313 6.954 0.113) 8.753 10.572 ( -0.401 0.392 -0.083) 0.567 10.634 ( 3.499 -0.401 0.183) 3.527 10.766 ( 2.580 5.778 -0.102) 6.329======================= Grid point 304 (66/70) =======================q-point: ( 0.38 0.12 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 2.00e-05 2.00e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.850 ( 6.762 7.161 1.719) 9.998 1.258 ( -5.833 -2.876 -1.712) 6.724 1.320 ( 1.423 2.018 2.685) 3.647 1.457 ( 0.554 -0.295 -0.179) 0.652 1.615 ( 2.588 -4.093 -2.715) 5.551 1.675 ( -1.250 1.598 -0.482) 2.085 1.807 ( 2.335 5.998 -0.415) 6.450 1.974 ( 3.254 4.391 0.959) 5.549 2.051 ( -7.918 1.202 1.492) 8.146 2.087 ( -2.925 -1.129 -2.078) 3.761 2.691 ( -3.846 -2.535 -0.125) 4.608 2.929 ( -1.561 -2.628 -0.524) 3.101 3.009 ( 11.105 10.851 0.201) 15.528 3.181 ( 4.913 -11.349 -0.106) 12.368 3.408 ( -10.852 -3.748 0.432) 11.489 3.806 ( 7.272 -3.818 0.742) 8.247 4.478 ( -12.324 -0.262 -0.368) 12.332 5.067 ( 0.555 -7.079 -0.052) 7.101 8.250 ( 1.122 4.918 0.303) 5.053 8.505 ( 6.077 2.747 0.350) 6.678 8.700 ( -1.712 -1.423 -0.158) 2.232 8.793 ( -1.756 0.202 -0.082) 1.769 8.835 ( -2.307 -0.106 -0.322) 2.332 8.964 ( 1.674 1.646 0.212) 2.358 9.130 ( 0.323 -0.513 0.302) 0.677 9.284 ( 6.799 2.054 0.088) 7.103 9.465 ( 2.489 4.393 -0.270) 5.057 9.488 ( -5.152 -7.453 0.752) 9.092 9.604 ( -5.095 -0.640 0.581) 5.167 9.665 ( -1.190 -0.128 -0.758) 1.416 9.777 ( -0.731 -0.288 -0.232) 0.819 9.922 ( -0.140 -1.811 -0.089) 1.818 10.422 ( 3.363 4.667 -0.054) 5.752 10.543 ( -1.924 -1.500 0.173) 2.445 10.676 ( 2.982 -2.794 -0.086) 4.087 10.840 ( -0.133 4.143 -0.135) 4.148======================= Grid point 305 (67/70) =======================q-point: (-0.50 0.12 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 2.00e-05 2.00e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.914 ( -6.219 -3.113 -4.667) 8.375 1.226 ( 5.455 4.611 1.503) 7.299 1.333 ( -0.780 -0.395 1.325) 1.587 1.463 ( 0.474 -0.411 -0.128) 0.640 1.597 ( 0.269 -4.455 -1.372) 4.669 1.668 ( -1.298 1.658 0.282) 2.124 1.799 ( -8.577 0.843 0.105) 8.619 2.009 ( -2.424 -0.239 -2.318) 3.363 2.031 ( 3.632 5.317 2.313) 6.842 2.105 ( 2.417 4.275 -2.694) 5.601 2.686 ( 3.873 1.877 0.415) 4.324 2.913 ( 0.943 -0.209 0.949) 1.354 3.003 ( -14.641 -3.934 0.725) 15.178 3.175 ( 7.304 -9.747 0.426) 12.187 3.410 ( 8.179 7.127 0.227) 10.851 3.817 ( 0.676 -8.191 -0.283) 8.224 4.472 ( 5.907 10.651 0.220) 12.182 5.068 ( 5.942 -3.992 -0.161) 7.160 8.254 ( -4.388 1.527 -0.139) 4.648 8.506 ( -5.444 -4.030 0.205) 6.776 8.695 ( 1.802 0.948 0.274) 2.054 8.793 ( 0.742 1.548 -0.133) 1.722 8.832 ( 1.162 1.882 -0.080) 2.213 8.963 ( -2.529 -0.570 0.376) 2.619 9.134 ( 0.724 -0.436 -0.146) 0.857 9.281 ( -5.152 -5.044 0.299) 7.216 9.455 ( -5.046 0.314 0.737) 5.109 9.496 ( 9.121 1.000 -0.019) 9.176 9.612 ( 3.587 3.225 -0.106) 4.825 9.660 ( -0.127 1.478 -0.350) 1.524 9.777 ( 0.739 0.359 -0.270) 0.865 9.924 ( 1.726 -0.750 -0.199) 1.892 10.419 ( -5.912 -0.561 0.237) 5.943 10.542 ( 2.045 0.816 0.294) 2.221 10.680 ( 1.249 -3.924 -0.410) 4.138 10.840 ( -3.525 2.212 -0.141) 4.164======================= Grid point 306 (68/70) =======================q-point: (-0.38 0.12 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 2.00e-05 2.00e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.784 ( -1.576 -2.333 -2.723) 3.917 1.256 ( -6.356 -1.746 0.793) 6.639 1.327 ( -0.819 0.232 -1.036) 1.341 1.466 ( 0.261 -0.427 -0.332) 0.601 1.534 ( -4.082 -0.530 -0.716) 4.178 1.654 ( -2.337 0.525 0.574) 2.463 1.694 ( -5.594 3.807 1.746) 6.988 1.908 ( -4.696 -4.128 -3.533) 7.182 2.174 ( 7.932 0.573 0.754) 7.988 2.219 ( 6.629 2.352 -1.630) 7.221 2.668 ( -12.131 -2.323 1.186) 12.408 2.832 ( 7.005 3.343 0.198) 7.765 3.050 ( 6.972 5.092 1.164) 8.712 3.201 ( 6.686 -8.838 0.166) 11.083 3.512 ( -4.742 4.060 0.163) 6.245 3.819 ( 7.696 -1.050 -0.166) 7.769 4.787 ( 17.244 5.864 0.193) 18.215 5.175 ( 7.979 -0.500 -0.188) 7.996 8.150 ( -7.087 -0.797 -0.230) 7.135 8.315 ( -10.901 -2.631 0.318) 11.218 8.737 ( 1.401 -0.273 0.218) 1.443 8.819 ( 0.059 0.440 -0.200) 0.487 8.869 ( -1.449 1.258 -0.226) 1.932 8.895 ( -1.112 -0.149 0.329) 1.169 9.149 ( 1.547 -0.938 -0.478) 1.871 9.186 ( -0.868 -1.504 0.582) 1.831 9.337 ( -7.486 -0.327 0.408) 7.504 9.659 ( 6.574 1.150 -0.437) 6.688 9.682 ( 1.947 0.409 0.669) 2.099 9.743 ( 6.386 3.733 0.015) 7.398 9.812 ( 3.576 -0.796 -0.285) 3.675 9.962 ( 2.926 -0.084 -0.345) 2.947 10.278 ( -8.706 -0.856 0.418) 8.758 10.566 ( -0.411 0.723 0.499) 0.970 10.641 ( -1.211 -3.527 -0.484) 3.761 10.766 ( -6.249 0.641 -0.159) 6.284======================= Grid point 311 (69/70) =======================q-point: ( 0.25 0.25 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 2.00e-05 2.00e-05 Number of triplets: 290Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.851 ( 2.350 8.409 -1.598) 8.876 1.298 ( 0.098 -1.329 0.353) 1.378 1.325 ( -1.167 -1.262 -0.128) 1.724 1.442 ( -0.891 -1.040 4.108) 4.330 1.558 ( 0.074 -1.398 -3.960) 4.200 1.698 ( 1.497 1.792 0.257) 2.349 1.818 ( 1.204 1.315 0.293) 1.806 1.979 ( 2.178 6.783 -1.871) 7.366 2.067 ( -1.390 -3.523 1.573) 4.101 2.195 ( 2.115 5.045 -1.957) 5.810 2.754 ( -1.998 -3.957 0.148) 4.435 2.893 ( 3.163 3.697 0.066) 4.866 2.985 ( -0.866 -5.482 0.486) 5.571 2.992 ( -1.349 1.375 0.234) 1.941 3.586 ( -0.407 -2.832 -0.038) 2.861 3.644 ( -5.707 -7.095 0.600) 9.125 4.613 ( -1.921 -3.746 -0.096) 4.210 5.005 ( -5.190 -8.850 -0.152) 10.261 8.275 ( 3.390 6.285 0.169) 7.143 8.457 ( 2.589 4.472 0.211) 5.172 8.703 ( -0.342 -0.821 0.019) 0.889 8.804 ( -0.451 -0.815 -0.293) 0.976 8.885 ( -0.351 -0.995 -0.040) 1.056 8.937 ( 0.572 1.102 0.133) 1.249 9.139 ( 0.987 2.331 0.120) 2.534 9.213 ( 1.838 2.687 0.295) 3.269 9.460 ( 2.734 4.187 0.285) 5.009 9.505 ( -4.646 -7.402 0.451) 8.751 9.659 ( -0.904 -3.598 0.210) 3.716 9.666 ( -2.390 -1.977 -0.505) 3.142 9.788 ( 0.669 0.979 -0.196) 1.202 9.909 ( -1.419 -2.311 -0.221) 2.721 10.414 ( 3.489 5.827 0.211) 6.795 10.562 ( -0.684 -1.515 0.070) 1.664 10.624 ( -0.582 -0.547 -0.279) 0.846 10.863 ( 2.027 3.529 -0.117) 4.072======================= Grid point 312 (70/70) =======================q-point: ( 0.38 0.25 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.39e-05 3.39e-05 3.39e-05 3.39e-05 2.00e-05 2.00e-05 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.971 ( -0.220 2.959 -1.696) 3.418 1.228 ( -2.227 1.483 0.004) 2.675 1.309 ( 2.069 -3.064 0.167) 3.701 1.435 ( 0.830 -1.267 5.222) 5.437 1.549 ( 0.692 -1.427 -4.597) 4.862 1.726 ( -2.122 3.172 0.242) 3.824 1.815 ( 1.836 -2.541 0.585) 3.189 2.026 ( 0.045 0.687 -0.535) 0.872 2.040 ( 0.055 -0.980 -0.803) 1.268 2.337 ( -9.872 18.226 -0.870) 20.746 2.657 ( -0.304 -0.336 0.206) 0.498 2.819 ( 7.128 -12.556 -0.167) 14.439 2.944 ( 3.228 -5.649 0.328) 6.514 3.231 ( -4.049 6.347 -0.066) 7.528 3.373 ( -2.728 5.165 0.682) 5.881 3.615 ( 7.750 -13.155 0.365) 15.273 4.609 ( -5.923 10.100 -0.148) 11.710 4.885 ( 5.803 -9.975 -0.157) 11.541 8.356 ( -2.804 5.009 0.156) 5.742 8.480 ( 2.205 -3.838 0.233) 4.432 8.720 ( -1.033 1.722 0.040) 2.009 8.795 ( 0.029 -0.023 -0.330) 0.332 8.855 ( -1.619 2.552 -0.024) 3.023 8.941 ( 2.129 -3.537 0.052) 4.129 9.180 ( -2.941 5.329 0.395) 6.099 9.311 ( 0.004 -1.614 0.210) 1.628 9.338 ( 3.678 -4.851 0.480) 6.106 9.531 ( -1.089 1.557 0.190) 1.910 9.606 ( -0.622 1.189 -0.072) 1.344 9.646 ( 1.098 -1.753 -0.288) 2.089 9.808 ( -1.645 2.752 -0.187) 3.212 9.880 ( 1.400 -2.344 -0.126) 2.733 10.506 ( -1.527 2.390 -0.018) 2.837 10.515 ( 0.099 -0.071 0.197) 0.231 10.616 ( 1.660 -2.744 -0.335) 3.224 10.900 ( -0.911 1.582 -0.116) 1.829=================== 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 3/20736 10.0 218.240 218.240 84.181 0.000 0.000 -0.000 3/20736 20.0 52.084 52.084 15.689 0.000 0.000 -0.000 3/20736 30.0 26.494 26.494 7.520 0.000 0.000 -0.000 3/20736 40.0 18.334 18.334 4.871 0.000 0.000 -0.000 3/20736 50.0 14.592 14.592 3.609 0.000 0.000 -0.000 3/20736 60.0 12.392 12.392 2.873 0.000 0.000 -0.000 3/20736 70.0 10.859 10.859 2.391 0.000 0.000 -0.000 3/20736 80.0 9.682 9.682 2.049 0.000 0.000 -0.000 3/20736 90.0 8.734 8.734 1.793 0.000 0.000 -0.000 3/20736 100.0 7.950 7.950 1.594 0.000 0.000 -0.000 3/20736 110.0 7.290 7.290 1.435 0.000 0.000 -0.000 3/20736 120.0 6.729 6.729 1.306 0.000 0.000 -0.000 3/20736 130.0 6.247 6.247 1.198 0.000 0.000 -0.000 3/20736 140.0 5.827 5.827 1.106 0.000 0.000 -0.000 3/20736 150.0 5.460 5.460 1.028 0.000 0.000 -0.000 3/20736 160.0 5.136 5.136 0.960 0.000 0.000 -0.000 3/20736 170.0 4.849 4.849 0.901 0.000 0.000 -0.000 3/20736 180.0 4.591 4.591 0.848 0.000 0.000 -0.000 3/20736 190.0 4.360 4.360 0.802 0.000 0.000 -0.000 3/20736 200.0 4.151 4.151 0.760 0.000 0.000 -0.000 3/20736 210.0 3.961 3.961 0.723 0.000 0.000 -0.000 3/20736 220.0 3.787 3.787 0.689 0.000 0.000 -0.000 3/20736 230.0 3.628 3.628 0.658 0.000 0.000 -0.000 3/20736 240.0 3.482 3.482 0.630 0.000 0.000 -0.000 3/20736 250.0 3.348 3.348 0.604 0.000 0.000 -0.000 3/20736 260.0 3.223 3.223 0.580 0.000 0.000 -0.000 3/20736 270.0 3.107 3.107 0.558 0.000 0.000 -0.000 3/20736 280.0 3.000 3.000 0.538 0.000 0.000 -0.000 3/20736 290.0 2.899 2.899 0.519 0.000 0.000 -0.000 3/20736 300.0 2.805 2.805 0.502 0.000 0.000 -0.000 3/20736 310.0 2.717 2.717 0.485 0.000 0.000 -0.000 3/20736 320.0 2.634 2.634 0.470 0.000 0.000 -0.000 3/20736 330.0 2.557 2.557 0.455 0.000 0.000 -0.000 3/20736 340.0 2.483 2.483 0.442 0.000 0.000 -0.000 3/20736 350.0 2.414 2.414 0.429 0.000 0.000 -0.000 3/20736 360.0 2.348 2.348 0.417 0.000 0.000 -0.000 3/20736 370.0 2.286 2.286 0.406 0.000 0.000 -0.000 3/20736 380.0 2.228 2.228 0.395 0.000 0.000 -0.000 3/20736 390.0 2.172 2.172 0.385 0.000 0.000 -0.000 3/20736 400.0 2.119 2.119 0.375 0.000 0.000 -0.000 3/20736 410.0 2.068 2.068 0.366 0.000 0.000 -0.000 3/20736 420.0 2.020 2.020 0.357 0.000 0.000 -0.000 3/20736 430.0 1.974 1.974 0.349 0.000 0.000 -0.000 3/20736 440.0 1.930 1.930 0.341 0.000 0.000 -0.000 3/20736 450.0 1.888 1.888 0.333 0.000 0.000 -0.000 3/20736 460.0 1.847 1.847 0.326 0.000 0.000 -0.000 3/20736 470.0 1.809 1.809 0.319 0.000 0.000 -0.000 3/20736 480.0 1.772 1.772 0.312 0.000 0.000 -0.000 3/20736 490.0 1.736 1.736 0.306 0.000 0.000 -0.000 3/20736 500.0 1.702 1.702 0.300 0.000 0.000 -0.000 3/20736 510.0 1.669 1.669 0.294 0.000 0.000 -0.000 3/20736 520.0 1.638 1.638 0.288 0.000 0.000 -0.000 3/20736 530.0 1.607 1.607 0.283 0.000 0.000 -0.000 3/20736 540.0 1.578 1.578 0.277 0.000 0.000 -0.000 3/20736 550.0 1.550 1.550 0.272 0.000 0.000 -0.000 3/20736 560.0 1.522 1.522 0.267 0.000 0.000 -0.000 3/20736 570.0 1.496 1.496 0.263 0.000 0.000 -0.000 3/20736 580.0 1.471 1.471 0.258 0.000 0.000 -0.000 3/20736 590.0 1.446 1.446 0.254 0.000 0.000 -0.000 3/20736 600.0 1.422 1.422 0.250 0.000 0.000 -0.000 3/20736 610.0 1.399 1.399 0.245 0.000 0.000 -0.000 3/20736 620.0 1.377 1.377 0.241 0.000 0.000 -0.000 3/20736 630.0 1.356 1.356 0.238 0.000 0.000 -0.000 3/20736 640.0 1.335 1.335 0.234 0.000 0.000 -0.000 3/20736 650.0 1.314 1.314 0.230 0.000 0.000 -0.000 3/20736 660.0 1.295 1.295 0.227 0.000 0.000 -0.000 3/20736 670.0 1.276 1.276 0.223 0.000 0.000 -0.000 3/20736 680.0 1.257 1.257 0.220 0.000 0.000 -0.000 3/20736 690.0 1.239 1.239 0.217 0.000 0.000 -0.000 3/20736 700.0 1.222 1.222 0.214 0.000 0.000 -0.000 3/20736 710.0 1.205 1.205 0.211 0.000 0.000 -0.000 3/20736 720.0 1.188 1.188 0.208 0.000 0.000 -0.000 3/20736 730.0 1.172 1.172 0.205 0.000 0.000 -0.000 3/20736 740.0 1.156 1.156 0.202 0.000 0.000 -0.000 3/20736 750.0 1.141 1.141 0.200 0.000 0.000 -0.000 3/20736 760.0 1.126 1.126 0.197 0.000 0.000 -0.000 3/20736 770.0 1.112 1.112 0.194 0.000 0.000 -0.000 3/20736 780.0 1.098 1.098 0.192 0.000 0.000 -0.000 3/20736 790.0 1.084 1.084 0.189 0.000 0.000 -0.000 3/20736 800.0 1.071 1.071 0.187 0.000 0.000 -0.000 3/20736 810.0 1.058 1.058 0.185 0.000 0.000 -0.000 3/20736 820.0 1.045 1.045 0.183 0.000 0.000 -0.000 3/20736 830.0 1.032 1.032 0.180 0.000 0.000 -0.000 3/20736 840.0 1.020 1.020 0.178 0.000 0.000 -0.000 3/20736 850.0 1.008 1.008 0.176 0.000 0.000 -0.000 3/20736 860.0 0.997 0.997 0.174 0.000 0.000 -0.000 3/20736 870.0 0.985 0.985 0.172 0.000 0.000 -0.000 3/20736 880.0 0.974 0.974 0.170 0.000 0.000 -0.000 3/20736 890.0 0.963 0.963 0.168 0.000 0.000 -0.000 3/20736 900.0 0.953 0.953 0.166 0.000 0.000 -0.000 3/20736 910.0 0.942 0.942 0.164 0.000 0.000 -0.000 3/20736 920.0 0.932 0.932 0.163 0.000 0.000 -0.000 3/20736 930.0 0.922 0.922 0.161 0.000 0.000 -0.000 3/20736 940.0 0.913 0.913 0.159 0.000 0.000 -0.000 3/20736 950.0 0.903 0.903 0.158 0.000 0.000 -0.000 3/20736 960.0 0.894 0.894 0.156 0.000 0.000 -0.000 3/20736 970.0 0.885 0.885 0.154 0.000 0.000 -0.000 3/20736 980.0 0.876 0.876 0.153 0.000 0.000 -0.000 3/20736 990.0 0.867 0.867 0.151 0.000 0.000 -0.000 3/20736 1000.0 0.858 0.858 0.150 0.000 0.000 -0.000 3/20736Thermal conductivity related properties were written into "kappa-m889.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 23:17:18]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|