# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/85059b65-064f-4922-a941-7d47a1451be2/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 TlPt2Se3 / P-3m1 (164) / materials id 541487](https://mdr.nims.go.jp/datasets/1f4a403f-7ef2-4ea5-9026-1b6a2596b204) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 10:15:34]-------------------------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 7.478435807870440 0.000000000000000 0.000000000000000 b -3.739217903935220 6.476515390187002 0.000000000000000 c 0.000000000000000 0.000000000000000 5.456409680000000Atomic positions (fractional): *1 Tl 0.33333333333333 0.66666666666667 0.34952890248194 204.383 2 Tl 0.66666666666667 0.33333333333333 0.65047109751806 204.383 *3 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 *4 Pt 0.50000000000000 0.00000000000000 0.00000000000000 195.084 5 Pt 0.00000000000000 0.50000000000000 0.00000000000000 195.084 6 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 *7 Se 0.16951145953799 0.83048854046201 0.77289460827831 78.960 8 Se 0.16951145953799 0.33902291907598 0.77289460827831 78.960 9 Se 0.66097708092402 0.83048854046201 0.77289460827831 78.960 10 Se 0.33902291907598 0.16951145953799 0.22710539172169 78.960 11 Se 0.83048854046201 0.66097708092402 0.22710539172169 78.960 12 Se 0.83048854046201 0.16951145953799 0.22710539172169 78.960-------------------------------- unit cell ---------------------------------Lattice vectors: a 7.478435807870440 0.000000000000000 0.000000000000000 b -3.739217903935220 6.476515390187002 0.000000000000000 c 0.000000000000000 0.000000000000000 5.456409680000000Atomic positions (fractional): *1 Tl 0.33333333333333 0.66666666666667 0.34952890248194 204.383 > 1 2 Tl 0.66666666666667 0.33333333333333 0.65047109751806 204.383 > 2 *3 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 3 *4 Pt 0.50000000000000 0.00000000000000 0.00000000000000 195.084 > 4 5 Pt 0.00000000000000 0.50000000000000 0.00000000000000 195.084 > 5 6 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 6 *7 Se 0.16951145953799 0.83048854046201 0.77289460827831 78.960 > 7 8 Se 0.16951145953799 0.33902291907598 0.77289460827831 78.960 > 8 9 Se 0.66097708092402 0.83048854046201 0.77289460827831 78.960 > 9 10 Se 0.33902291907598 0.16951145953799 0.22710539172169 78.960 > 10 11 Se 0.83048854046201 0.66097708092402 0.22710539172169 78.960 > 11 12 Se 0.83048854046201 0.16951145953799 0.22710539172169 78.960 > 12-------------------------------- super cell --------------------------------Lattice vectors: a 14.956871615740880 0.000000000000000 0.000000000000000 b -7.478435807870440 12.953030780374004 0.000000000000000 c 0.000000000000000 0.000000000000000 16.369229040000000Atomic positions (fractional): *1 Tl 0.16666666666667 0.33333333333333 0.11650963416065 204.383 > 1 2 Tl 0.66666666666667 0.33333333333333 0.11650963416065 204.383 > 1 3 Tl 0.16666666666667 0.83333333333333 0.11650963416065 204.383 > 1 4 Tl 0.66666666666667 0.83333333333333 0.11650963416065 204.383 > 1 5 Tl 0.16666666666667 0.33333333333333 0.44984296749398 204.383 > 1 6 Tl 0.66666666666667 0.33333333333333 0.44984296749398 204.383 > 1 7 Tl 0.16666666666667 0.83333333333333 0.44984296749398 204.383 > 1 8 Tl 0.66666666666667 0.83333333333333 0.44984296749398 204.383 > 1 9 Tl 0.16666666666667 0.33333333333333 0.78317630082731 204.383 > 1 10 Tl 0.66666666666667 0.33333333333333 0.78317630082731 204.383 > 1 11 Tl 0.16666666666667 0.83333333333333 0.78317630082731 204.383 > 1 12 Tl 0.66666666666667 0.83333333333333 0.78317630082731 204.383 > 1 13 Tl 0.33333333333333 0.16666666666667 0.21682369917269 204.383 > 2 14 Tl 0.83333333333333 0.16666666666667 0.21682369917269 204.383 > 2 15 Tl 0.33333333333333 0.66666666666667 0.21682369917269 204.383 > 2 16 Tl 0.83333333333333 0.66666666666667 0.21682369917269 204.383 > 2 17 Tl 0.33333333333333 0.16666666666667 0.55015703250602 204.383 > 2 18 Tl 0.83333333333333 0.16666666666667 0.55015703250602 204.383 > 2 19 Tl 0.33333333333333 0.66666666666667 0.55015703250602 204.383 > 2 20 Tl 0.83333333333333 0.66666666666667 0.55015703250602 204.383 > 2 21 Tl 0.33333333333333 0.16666666666667 0.88349036583935 204.383 > 2 22 Tl 0.83333333333333 0.16666666666667 0.88349036583935 204.383 > 2 23 Tl 0.33333333333333 0.66666666666667 0.88349036583935 204.383 > 2 24 Tl 0.83333333333333 0.66666666666667 0.88349036583935 204.383 > 2 *25 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 3 26 Pt 0.50000000000000 0.00000000000000 0.00000000000000 195.084 > 3 27 Pt 0.00000000000000 0.50000000000000 0.00000000000000 195.084 > 3 28 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 3 29 Pt 0.00000000000000 0.00000000000000 0.33333333333333 195.084 > 3 30 Pt 0.50000000000000 0.00000000000000 0.33333333333333 195.084 > 3 31 Pt 0.00000000000000 0.50000000000000 0.33333333333333 195.084 > 3 32 Pt 0.50000000000000 0.50000000000000 0.33333333333333 195.084 > 3 33 Pt 0.00000000000000 0.00000000000000 0.66666666666667 195.084 > 3 34 Pt 0.50000000000000 0.00000000000000 0.66666666666667 195.084 > 3 35 Pt 0.00000000000000 0.50000000000000 0.66666666666667 195.084 > 3 36 Pt 0.50000000000000 0.50000000000000 0.66666666666667 195.084 > 3 *37 Pt 0.25000000000000 0.00000000000000 0.00000000000000 195.084 > 4 38 Pt 0.75000000000000 0.00000000000000 0.00000000000000 195.084 > 4 39 Pt 0.25000000000000 0.50000000000000 0.00000000000000 195.084 > 4 40 Pt 0.75000000000000 0.50000000000000 0.00000000000000 195.084 > 4 41 Pt 0.25000000000000 0.00000000000000 0.33333333333333 195.084 > 4 42 Pt 0.75000000000000 0.00000000000000 0.33333333333333 195.084 > 4 43 Pt 0.25000000000000 0.50000000000000 0.33333333333333 195.084 > 4 44 Pt 0.75000000000000 0.50000000000000 0.33333333333333 195.084 > 4 45 Pt 0.25000000000000 0.00000000000000 0.66666666666667 195.084 > 4 46 Pt 0.75000000000000 0.00000000000000 0.66666666666667 195.084 > 4 47 Pt 0.25000000000000 0.50000000000000 0.66666666666667 195.084 > 4 48 Pt 0.75000000000000 0.50000000000000 0.66666666666667 195.084 > 4 49 Pt 0.00000000000000 0.25000000000000 0.00000000000000 195.084 > 5 50 Pt 0.50000000000000 0.25000000000000 0.00000000000000 195.084 > 5 51 Pt 0.00000000000000 0.75000000000000 0.00000000000000 195.084 > 5 52 Pt 0.50000000000000 0.75000000000000 0.00000000000000 195.084 > 5 53 Pt 0.00000000000000 0.25000000000000 0.33333333333333 195.084 > 5 54 Pt 0.50000000000000 0.25000000000000 0.33333333333333 195.084 > 5 55 Pt 0.00000000000000 0.75000000000000 0.33333333333333 195.084 > 5 56 Pt 0.50000000000000 0.75000000000000 0.33333333333333 195.084 > 5 57 Pt 0.00000000000000 0.25000000000000 0.66666666666667 195.084 > 5 58 Pt 0.50000000000000 0.25000000000000 0.66666666666667 195.084 > 5 59 Pt 0.00000000000000 0.75000000000000 0.66666666666667 195.084 > 5 60 Pt 0.50000000000000 0.75000000000000 0.66666666666667 195.084 > 5 61 Pt 0.25000000000000 0.25000000000000 0.00000000000000 195.084 > 6 62 Pt 0.75000000000000 0.25000000000000 0.00000000000000 195.084 > 6 63 Pt 0.25000000000000 0.75000000000000 0.00000000000000 195.084 > 6 64 Pt 0.75000000000000 0.75000000000000 0.00000000000000 195.084 > 6 65 Pt 0.25000000000000 0.25000000000000 0.33333333333333 195.084 > 6 66 Pt 0.75000000000000 0.25000000000000 0.33333333333333 195.084 > 6 67 Pt 0.25000000000000 0.75000000000000 0.33333333333333 195.084 > 6 68 Pt 0.75000000000000 0.75000000000000 0.33333333333333 195.084 > 6 69 Pt 0.25000000000000 0.25000000000000 0.66666666666667 195.084 > 6 70 Pt 0.75000000000000 0.25000000000000 0.66666666666667 195.084 > 6 71 Pt 0.25000000000000 0.75000000000000 0.66666666666667 195.084 > 6 72 Pt 0.75000000000000 0.75000000000000 0.66666666666667 195.084 > 6 *73 Se 0.08475572976899 0.41524427023101 0.25763153609277 78.960 > 7 74 Se 0.58475572976899 0.41524427023101 0.25763153609277 78.960 > 7 75 Se 0.08475572976899 0.91524427023101 0.25763153609277 78.960 > 7 76 Se 0.58475572976899 0.91524427023101 0.25763153609277 78.960 > 7 77 Se 0.08475572976899 0.41524427023101 0.59096486942610 78.960 > 7 78 Se 0.58475572976899 0.41524427023101 0.59096486942610 78.960 > 7 79 Se 0.08475572976899 0.91524427023101 0.59096486942610 78.960 > 7 80 Se 0.58475572976899 0.91524427023101 0.59096486942610 78.960 > 7 81 Se 0.08475572976899 0.41524427023101 0.92429820275944 78.960 > 7 82 Se 0.58475572976899 0.41524427023101 0.92429820275944 78.960 > 7 83 Se 0.08475572976899 0.91524427023101 0.92429820275944 78.960 > 7 84 Se 0.58475572976899 0.91524427023101 0.92429820275944 78.960 > 7 85 Se 0.08475572976899 0.16951145953799 0.25763153609277 78.960 > 8 86 Se 0.58475572976899 0.16951145953799 0.25763153609277 78.960 > 8 87 Se 0.08475572976899 0.66951145953799 0.25763153609277 78.960 > 8 88 Se 0.58475572976899 0.66951145953799 0.25763153609277 78.960 > 8 89 Se 0.08475572976899 0.16951145953799 0.59096486942610 78.960 > 8 90 Se 0.58475572976899 0.16951145953799 0.59096486942610 78.960 > 8 91 Se 0.08475572976899 0.66951145953799 0.59096486942610 78.960 > 8 92 Se 0.58475572976899 0.66951145953799 0.59096486942610 78.960 > 8 93 Se 0.08475572976899 0.16951145953799 0.92429820275944 78.960 > 8 94 Se 0.58475572976899 0.16951145953799 0.92429820275944 78.960 > 8 95 Se 0.08475572976899 0.66951145953799 0.92429820275944 78.960 > 8 96 Se 0.58475572976899 0.66951145953799 0.92429820275944 78.960 > 8 97 Se 0.33048854046201 0.41524427023101 0.25763153609277 78.960 > 9 98 Se 0.83048854046201 0.41524427023101 0.25763153609277 78.960 > 9 99 Se 0.33048854046201 0.91524427023101 0.25763153609277 78.960 > 9 100 Se 0.83048854046201 0.91524427023101 0.25763153609277 78.960 > 9 101 Se 0.33048854046201 0.41524427023101 0.59096486942610 78.960 > 9 102 Se 0.83048854046201 0.41524427023101 0.59096486942610 78.960 > 9 103 Se 0.33048854046201 0.91524427023101 0.59096486942610 78.960 > 9 104 Se 0.83048854046201 0.91524427023101 0.59096486942610 78.960 > 9 105 Se 0.33048854046201 0.41524427023101 0.92429820275944 78.960 > 9 106 Se 0.83048854046201 0.41524427023101 0.92429820275944 78.960 > 9 107 Se 0.33048854046201 0.91524427023101 0.92429820275944 78.960 > 9 108 Se 0.83048854046201 0.91524427023101 0.92429820275944 78.960 > 9 109 Se 0.16951145953799 0.08475572976899 0.07570179724056 78.960 > 10 110 Se 0.66951145953799 0.08475572976899 0.07570179724056 78.960 > 10 111 Se 0.16951145953799 0.58475572976899 0.07570179724056 78.960 > 10 112 Se 0.66951145953799 0.58475572976899 0.07570179724056 78.960 > 10 113 Se 0.16951145953799 0.08475572976899 0.40903513057390 78.960 > 10 114 Se 0.66951145953799 0.08475572976899 0.40903513057390 78.960 > 10 115 Se 0.16951145953799 0.58475572976899 0.40903513057390 78.960 > 10 116 Se 0.66951145953799 0.58475572976899 0.40903513057390 78.960 > 10 117 Se 0.16951145953799 0.08475572976899 0.74236846390723 78.960 > 10 118 Se 0.66951145953799 0.08475572976899 0.74236846390723 78.960 > 10 119 Se 0.16951145953799 0.58475572976899 0.74236846390723 78.960 > 10 120 Se 0.66951145953799 0.58475572976899 0.74236846390723 78.960 > 10 121 Se 0.41524427023101 0.33048854046201 0.07570179724056 78.960 > 11 122 Se 0.91524427023101 0.33048854046201 0.07570179724056 78.960 > 11 123 Se 0.41524427023101 0.83048854046201 0.07570179724056 78.960 > 11 124 Se 0.91524427023101 0.83048854046201 0.07570179724056 78.960 > 11 125 Se 0.41524427023101 0.33048854046201 0.40903513057390 78.960 > 11 126 Se 0.91524427023101 0.33048854046201 0.40903513057390 78.960 > 11 127 Se 0.41524427023101 0.83048854046201 0.40903513057390 78.960 > 11 128 Se 0.91524427023101 0.83048854046201 0.40903513057390 78.960 > 11 129 Se 0.41524427023101 0.33048854046201 0.74236846390723 78.960 > 11 130 Se 0.91524427023101 0.33048854046201 0.74236846390723 78.960 > 11 131 Se 0.41524427023101 0.83048854046201 0.74236846390723 78.960 > 11 132 Se 0.91524427023101 0.83048854046201 0.74236846390723 78.960 > 11 133 Se 0.41524427023101 0.08475572976899 0.07570179724056 78.960 > 12 134 Se 0.91524427023101 0.08475572976899 0.07570179724056 78.960 > 12 135 Se 0.41524427023101 0.58475572976899 0.07570179724056 78.960 > 12 136 Se 0.91524427023101 0.58475572976899 0.07570179724056 78.960 > 12 137 Se 0.41524427023101 0.08475572976899 0.40903513057390 78.960 > 12 138 Se 0.91524427023101 0.08475572976899 0.40903513057390 78.960 > 12 139 Se 0.41524427023101 0.58475572976899 0.40903513057390 78.960 > 12 140 Se 0.91524427023101 0.58475572976899 0.40903513057390 78.960 > 12 141 Se 0.41524427023101 0.08475572976899 0.74236846390723 78.960 > 12 142 Se 0.91524427023101 0.08475572976899 0.74236846390723 78.960 > 12 143 Se 0.41524427023101 0.58475572976899 0.74236846390723 78.960 > 12 144 Se 0.91524427023101 0.58475572976899 0.74236846390723 78.960 > 12----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 23.7721977 -0.0000000 0.0000000 0.0000000 23.7721977 0.0000000 0.0000000 0.0000000 18.7503705-------------------------- Born effective charges -------------------------- 1 Tl 2.5400217 -0.0000000 0.0000000 -0.0000000 2.5400217 -0.0000000 -0.0000000 -0.0000000 3.3904722 2 Tl 2.5400217 -0.0000000 0.0000000 -0.0000000 2.5400217 -0.0000000 -0.0000000 -0.0000000 3.3904722 3 Pt 2.8592599 -0.0000000 0.0000000 -0.0000000 2.8592599 -0.0000000 -0.0000000 -0.0000000 -2.2967212 4 Pt 0.5370797 -0.0000000 0.0000000 -0.0000000 -1.5858919 1.6054963 -0.0000000 1.3241316 -1.3109459 5 Pt -1.0551490 -0.9192737 -1.3904006 -0.9192737 0.0063368 -0.8027482 -1.1467316 -0.6620658 -1.3109459 6 Pt -1.0551490 0.9192737 1.3904006 0.9192737 0.0063368 -0.8027482 1.1467316 -0.6620658 -1.3109459 7 Se -1.1809254 0.2076924 -0.2495799 0.2076924 -0.9411029 0.1440950 -0.2027071 0.1170330 -0.0918976 8 Se -0.8211916 -0.0000000 -0.0000000 -0.0000000 -1.3008367 -0.2881901 -0.0000000 -0.2340660 -0.0918976 9 Se -1.1809254 -0.2076924 0.2495799 -0.2076924 -0.9411029 0.1440950 0.2027071 0.1170330 -0.0918976 10 Se -1.1809254 -0.2076924 0.2495799 -0.2076924 -0.9411029 0.1440950 0.2027071 0.1170330 -0.0918976 11 Se -0.8211916 -0.0000000 -0.0000000 -0.0000000 -1.3008367 -0.2881901 -0.0000000 -0.2340660 -0.0918976 12 Se -1.1809254 0.2076924 -0.2495799 0.2076924 -0.9411029 0.1440950 -0.2027071 0.1170330 -0.0918976----------------------------------------------------------------------------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): 0.049Solver_block: 100 / 160 - Time: 0.810Solver_block: 160 / 160 - Time: 0.613Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.611--------------------------------- Symfc end --------------------------------Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) 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 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-08 10:15:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 10:15:50]-------------------------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 7.478435807870440 0.000000000000000 0.000000000000000 b -3.739217903935220 6.476515390187002 0.000000000000000 c 0.000000000000000 0.000000000000000 5.456409680000000Atomic positions (fractional): 1 Tl 0.33333333333333 0.66666666666667 0.34952890248194 204.383 2 Tl 0.66666666666667 0.33333333333333 0.65047109751806 204.383 3 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 4 Pt 0.50000000000000 0.00000000000000 0.00000000000000 195.084 5 Pt 0.00000000000000 0.50000000000000 0.00000000000000 195.084 6 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 7 Se 0.16951145953799 0.83048854046201 0.77289460827831 78.960 8 Se 0.16951145953799 0.33902291907598 0.77289460827831 78.960 9 Se 0.66097708092402 0.83048854046201 0.77289460827831 78.960 10 Se 0.33902291907598 0.16951145953799 0.22710539172169 78.960 11 Se 0.83048854046201 0.66097708092402 0.22710539172169 78.960 12 Se 0.83048854046201 0.16951145953799 0.22710539172169 78.960-------------------------------- supercell ---------------------------------Lattice vectors: a 14.956871615740880 0.000000000000000 0.000000000000000 b -7.478435807870440 12.953030780374004 0.000000000000000 c 0.000000000000000 0.000000000000000 16.369229040000000Atomic positions (fractional): 1 Tl 0.16666666666667 0.33333333333333 0.11650963416065 204.383 > 1 2 Tl 0.66666666666667 0.33333333333333 0.11650963416065 204.383 > 1 3 Tl 0.16666666666667 0.83333333333333 0.11650963416065 204.383 > 1 4 Tl 0.66666666666667 0.83333333333333 0.11650963416065 204.383 > 1 5 Tl 0.16666666666667 0.33333333333333 0.44984296749398 204.383 > 1 6 Tl 0.66666666666667 0.33333333333333 0.44984296749398 204.383 > 1 7 Tl 0.16666666666667 0.83333333333333 0.44984296749398 204.383 > 1 8 Tl 0.66666666666667 0.83333333333333 0.44984296749398 204.383 > 1 9 Tl 0.16666666666667 0.33333333333333 0.78317630082731 204.383 > 1 10 Tl 0.66666666666667 0.33333333333333 0.78317630082731 204.383 > 1 11 Tl 0.16666666666667 0.83333333333333 0.78317630082731 204.383 > 1 12 Tl 0.66666666666667 0.83333333333333 0.78317630082731 204.383 > 1 13 Tl 0.33333333333333 0.16666666666667 0.21682369917269 204.383 > 13 14 Tl 0.83333333333333 0.16666666666667 0.21682369917269 204.383 > 13 15 Tl 0.33333333333333 0.66666666666667 0.21682369917269 204.383 > 13 16 Tl 0.83333333333333 0.66666666666667 0.21682369917269 204.383 > 13 17 Tl 0.33333333333333 0.16666666666667 0.55015703250602 204.383 > 13 18 Tl 0.83333333333333 0.16666666666667 0.55015703250602 204.383 > 13 19 Tl 0.33333333333333 0.66666666666667 0.55015703250602 204.383 > 13 20 Tl 0.83333333333333 0.66666666666667 0.55015703250602 204.383 > 13 21 Tl 0.33333333333333 0.16666666666667 0.88349036583935 204.383 > 13 22 Tl 0.83333333333333 0.16666666666667 0.88349036583935 204.383 > 13 23 Tl 0.33333333333333 0.66666666666667 0.88349036583935 204.383 > 13 24 Tl 0.83333333333333 0.66666666666667 0.88349036583935 204.383 > 13 25 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 25 26 Pt 0.50000000000000 0.00000000000000 0.00000000000000 195.084 > 25 27 Pt 0.00000000000000 0.50000000000000 0.00000000000000 195.084 > 25 28 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 25 29 Pt 0.00000000000000 0.00000000000000 0.33333333333333 195.084 > 25 30 Pt 0.50000000000000 0.00000000000000 0.33333333333333 195.084 > 25 31 Pt 0.00000000000000 0.50000000000000 0.33333333333333 195.084 > 25 32 Pt 0.50000000000000 0.50000000000000 0.33333333333333 195.084 > 25 33 Pt 0.00000000000000 0.00000000000000 0.66666666666667 195.084 > 25 34 Pt 0.50000000000000 0.00000000000000 0.66666666666667 195.084 > 25 35 Pt 0.00000000000000 0.50000000000000 0.66666666666667 195.084 > 25 36 Pt 0.50000000000000 0.50000000000000 0.66666666666667 195.084 > 25 37 Pt 0.25000000000000 0.00000000000000 0.00000000000000 195.084 > 37 38 Pt 0.75000000000000 0.00000000000000 0.00000000000000 195.084 > 37 39 Pt 0.25000000000000 0.50000000000000 0.00000000000000 195.084 > 37 40 Pt 0.75000000000000 0.50000000000000 0.00000000000000 195.084 > 37 41 Pt 0.25000000000000 0.00000000000000 0.33333333333333 195.084 > 37 42 Pt 0.75000000000000 0.00000000000000 0.33333333333333 195.084 > 37 43 Pt 0.25000000000000 0.50000000000000 0.33333333333333 195.084 > 37 44 Pt 0.75000000000000 0.50000000000000 0.33333333333333 195.084 > 37 45 Pt 0.25000000000000 0.00000000000000 0.66666666666667 195.084 > 37 46 Pt 0.75000000000000 0.00000000000000 0.66666666666667 195.084 > 37 47 Pt 0.25000000000000 0.50000000000000 0.66666666666667 195.084 > 37 48 Pt 0.75000000000000 0.50000000000000 0.66666666666667 195.084 > 37 49 Pt 0.00000000000000 0.25000000000000 0.00000000000000 195.084 > 49 50 Pt 0.50000000000000 0.25000000000000 0.00000000000000 195.084 > 49 51 Pt 0.00000000000000 0.75000000000000 0.00000000000000 195.084 > 49 52 Pt 0.50000000000000 0.75000000000000 0.00000000000000 195.084 > 49 53 Pt 0.00000000000000 0.25000000000000 0.33333333333333 195.084 > 49 54 Pt 0.50000000000000 0.25000000000000 0.33333333333333 195.084 > 49 55 Pt 0.00000000000000 0.75000000000000 0.33333333333333 195.084 > 49 56 Pt 0.50000000000000 0.75000000000000 0.33333333333333 195.084 > 49 57 Pt 0.00000000000000 0.25000000000000 0.66666666666667 195.084 > 49 58 Pt 0.50000000000000 0.25000000000000 0.66666666666667 195.084 > 49 59 Pt 0.00000000000000 0.75000000000000 0.66666666666667 195.084 > 49 60 Pt 0.50000000000000 0.75000000000000 0.66666666666667 195.084 > 49 61 Pt 0.25000000000000 0.25000000000000 0.00000000000000 195.084 > 61 62 Pt 0.75000000000000 0.25000000000000 0.00000000000000 195.084 > 61 63 Pt 0.25000000000000 0.75000000000000 0.00000000000000 195.084 > 61 64 Pt 0.75000000000000 0.75000000000000 0.00000000000000 195.084 > 61 65 Pt 0.25000000000000 0.25000000000000 0.33333333333333 195.084 > 61 66 Pt 0.75000000000000 0.25000000000000 0.33333333333333 195.084 > 61 67 Pt 0.25000000000000 0.75000000000000 0.33333333333333 195.084 > 61 68 Pt 0.75000000000000 0.75000000000000 0.33333333333333 195.084 > 61 69 Pt 0.25000000000000 0.25000000000000 0.66666666666667 195.084 > 61 70 Pt 0.75000000000000 0.25000000000000 0.66666666666667 195.084 > 61 71 Pt 0.25000000000000 0.75000000000000 0.66666666666667 195.084 > 61 72 Pt 0.75000000000000 0.75000000000000 0.66666666666667 195.084 > 61 73 Se 0.08475572976899 0.41524427023101 0.25763153609277 78.960 > 73 74 Se 0.58475572976899 0.41524427023101 0.25763153609277 78.960 > 73 75 Se 0.08475572976899 0.91524427023101 0.25763153609277 78.960 > 73 76 Se 0.58475572976899 0.91524427023101 0.25763153609277 78.960 > 73 77 Se 0.08475572976899 0.41524427023101 0.59096486942610 78.960 > 73 78 Se 0.58475572976899 0.41524427023101 0.59096486942610 78.960 > 73 79 Se 0.08475572976899 0.91524427023101 0.59096486942610 78.960 > 73 80 Se 0.58475572976899 0.91524427023101 0.59096486942610 78.960 > 73 81 Se 0.08475572976899 0.41524427023101 0.92429820275944 78.960 > 73 82 Se 0.58475572976899 0.41524427023101 0.92429820275944 78.960 > 73 83 Se 0.08475572976899 0.91524427023101 0.92429820275944 78.960 > 73 84 Se 0.58475572976899 0.91524427023101 0.92429820275944 78.960 > 73 85 Se 0.08475572976899 0.16951145953799 0.25763153609277 78.960 > 85 86 Se 0.58475572976899 0.16951145953799 0.25763153609277 78.960 > 85 87 Se 0.08475572976899 0.66951145953799 0.25763153609277 78.960 > 85 88 Se 0.58475572976899 0.66951145953799 0.25763153609277 78.960 > 85 89 Se 0.08475572976899 0.16951145953799 0.59096486942610 78.960 > 85 90 Se 0.58475572976899 0.16951145953799 0.59096486942610 78.960 > 85 91 Se 0.08475572976899 0.66951145953799 0.59096486942610 78.960 > 85 92 Se 0.58475572976899 0.66951145953799 0.59096486942610 78.960 > 85 93 Se 0.08475572976899 0.16951145953799 0.92429820275944 78.960 > 85 94 Se 0.58475572976899 0.16951145953799 0.92429820275944 78.960 > 85 95 Se 0.08475572976899 0.66951145953799 0.92429820275944 78.960 > 85 96 Se 0.58475572976899 0.66951145953799 0.92429820275944 78.960 > 85 97 Se 0.33048854046201 0.41524427023101 0.25763153609277 78.960 > 97 98 Se 0.83048854046201 0.41524427023101 0.25763153609277 78.960 > 97 99 Se 0.33048854046201 0.91524427023101 0.25763153609277 78.960 > 97 100 Se 0.83048854046201 0.91524427023101 0.25763153609277 78.960 > 97 101 Se 0.33048854046201 0.41524427023101 0.59096486942610 78.960 > 97 102 Se 0.83048854046201 0.41524427023101 0.59096486942610 78.960 > 97 103 Se 0.33048854046201 0.91524427023101 0.59096486942610 78.960 > 97 104 Se 0.83048854046201 0.91524427023101 0.59096486942610 78.960 > 97 105 Se 0.33048854046201 0.41524427023101 0.92429820275944 78.960 > 97 106 Se 0.83048854046201 0.41524427023101 0.92429820275944 78.960 > 97 107 Se 0.33048854046201 0.91524427023101 0.92429820275944 78.960 > 97 108 Se 0.83048854046201 0.91524427023101 0.92429820275944 78.960 > 97 109 Se 0.16951145953799 0.08475572976899 0.07570179724056 78.960 > 109 110 Se 0.66951145953799 0.08475572976899 0.07570179724056 78.960 > 109 111 Se 0.16951145953799 0.58475572976899 0.07570179724056 78.960 > 109 112 Se 0.66951145953799 0.58475572976899 0.07570179724056 78.960 > 109 113 Se 0.16951145953799 0.08475572976899 0.40903513057390 78.960 > 109 114 Se 0.66951145953799 0.08475572976899 0.40903513057390 78.960 > 109 115 Se 0.16951145953799 0.58475572976899 0.40903513057390 78.960 > 109 116 Se 0.66951145953799 0.58475572976899 0.40903513057390 78.960 > 109 117 Se 0.16951145953799 0.08475572976899 0.74236846390723 78.960 > 109 118 Se 0.66951145953799 0.08475572976899 0.74236846390723 78.960 > 109 119 Se 0.16951145953799 0.58475572976899 0.74236846390723 78.960 > 109 120 Se 0.66951145953799 0.58475572976899 0.74236846390723 78.960 > 109 121 Se 0.41524427023101 0.33048854046201 0.07570179724056 78.960 > 121 122 Se 0.91524427023101 0.33048854046201 0.07570179724056 78.960 > 121 123 Se 0.41524427023101 0.83048854046201 0.07570179724056 78.960 > 121 124 Se 0.91524427023101 0.83048854046201 0.07570179724056 78.960 > 121 125 Se 0.41524427023101 0.33048854046201 0.40903513057390 78.960 > 121 126 Se 0.91524427023101 0.33048854046201 0.40903513057390 78.960 > 121 127 Se 0.41524427023101 0.83048854046201 0.40903513057390 78.960 > 121 128 Se 0.91524427023101 0.83048854046201 0.40903513057390 78.960 > 121 129 Se 0.41524427023101 0.33048854046201 0.74236846390723 78.960 > 121 130 Se 0.91524427023101 0.33048854046201 0.74236846390723 78.960 > 121 131 Se 0.41524427023101 0.83048854046201 0.74236846390723 78.960 > 121 132 Se 0.91524427023101 0.83048854046201 0.74236846390723 78.960 > 121 133 Se 0.41524427023101 0.08475572976899 0.07570179724056 78.960 > 133 134 Se 0.91524427023101 0.08475572976899 0.07570179724056 78.960 > 133 135 Se 0.41524427023101 0.58475572976899 0.07570179724056 78.960 > 133 136 Se 0.91524427023101 0.58475572976899 0.07570179724056 78.960 > 133 137 Se 0.41524427023101 0.08475572976899 0.40903513057390 78.960 > 133 138 Se 0.91524427023101 0.08475572976899 0.40903513057390 78.960 > 133 139 Se 0.41524427023101 0.58475572976899 0.40903513057390 78.960 > 133 140 Se 0.91524427023101 0.58475572976899 0.40903513057390 78.960 > 133 141 Se 0.41524427023101 0.08475572976899 0.74236846390723 78.960 > 133 142 Se 0.91524427023101 0.08475572976899 0.74236846390723 78.960 > 133 143 Se 0.41524427023101 0.58475572976899 0.74236846390723 78.960 > 133 144 Se 0.91524427023101 0.58475572976899 0.74236846390723 78.960 > 133----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 23.7721977 -0.0000000 0.0000000 0.0000000 23.7721977 0.0000000 0.0000000 0.0000000 18.7503705-------------------------- Born effective charges -------------------------- 1 Tl 2.5400217 -0.0000000 0.0000000 -0.0000000 2.5400217 -0.0000000 -0.0000000 -0.0000000 3.3904722 2 Tl 2.5400217 -0.0000000 0.0000000 -0.0000000 2.5400217 -0.0000000 -0.0000000 -0.0000000 3.3904722 3 Pt 2.8592599 -0.0000000 0.0000000 -0.0000000 2.8592599 -0.0000000 -0.0000000 -0.0000000 -2.2967212 4 Pt 0.5370797 -0.0000000 0.0000000 -0.0000000 -1.5858919 1.6054963 -0.0000000 1.3241316 -1.3109459 5 Pt -1.0551490 -0.9192737 -1.3904006 -0.9192737 0.0063368 -0.8027482 -1.1467316 -0.6620658 -1.3109459 6 Pt -1.0551490 0.9192737 1.3904006 0.9192737 0.0063368 -0.8027482 1.1467316 -0.6620658 -1.3109459 7 Se -1.1809254 0.2076924 -0.2495799 0.2076924 -0.9411029 0.1440950 -0.2027071 0.1170330 -0.0918976 8 Se -0.8211916 -0.0000000 -0.0000000 -0.0000000 -1.3008367 -0.2881901 -0.0000000 -0.2340660 -0.0918976 9 Se -1.1809254 -0.2076924 0.2495799 -0.2076924 -0.9411029 0.1440950 0.2027071 0.1170330 -0.0918976 10 Se -1.1809254 -0.2076924 0.2495799 -0.2076924 -0.9411029 0.1440950 0.2027071 0.1170330 -0.0918976 11 Se -0.8211916 -0.0000000 -0.0000000 -0.0000000 -1.3008367 -0.2881901 -0.0000000 -0.2340660 -0.0918976 12 Se -1.1809254 0.2076924 -0.2495799 0.2076924 -0.9411029 0.1440950 -0.2027071 0.1170330 -0.0918976----------------------------------------------------------------------------Sets of supercell forces were read from "FORCES_FC3.xz".Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".----------------------------- Force constants ------------------------------Computing fc3[ 1, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 25, 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[ 37, 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]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: 0.00000047 (yyy) 0.00000047 (yyy) 0.00000047 (yyy)fc3 was written into "fc3.hdf5".Max drift of fc2: 0.00000051 (yz) 0.00000051 (yz) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 10:16:04]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 10:16:05]-------------------------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 7.478435807870440 0.000000000000000 0.000000000000000 b -3.739217903935220 6.476515390187002 0.000000000000000 c 0.000000000000000 0.000000000000000 5.456409680000000Atomic positions (fractional): 1 Tl 0.33333333333333 0.66666666666667 0.34952890248194 204.383 2 Tl 0.66666666666667 0.33333333333333 0.65047109751806 204.383 3 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 4 Pt 0.50000000000000 0.00000000000000 0.00000000000000 195.084 5 Pt 0.00000000000000 0.50000000000000 0.00000000000000 195.084 6 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 7 Se 0.16951145953799 0.83048854046201 0.77289460827831 78.960 8 Se 0.16951145953799 0.33902291907598 0.77289460827831 78.960 9 Se 0.66097708092402 0.83048854046201 0.77289460827831 78.960 10 Se 0.33902291907598 0.16951145953799 0.22710539172169 78.960 11 Se 0.83048854046201 0.66097708092402 0.22710539172169 78.960 12 Se 0.83048854046201 0.16951145953799 0.22710539172169 78.960-------------------------------- supercell ---------------------------------Lattice vectors: a 14.956871615740880 0.000000000000000 0.000000000000000 b -7.478435807870440 12.953030780374004 0.000000000000000 c 0.000000000000000 0.000000000000000 16.369229040000000Atomic positions (fractional): 1 Tl 0.16666666666667 0.33333333333333 0.11650963416065 204.383 > 1 2 Tl 0.66666666666667 0.33333333333333 0.11650963416065 204.383 > 1 3 Tl 0.16666666666667 0.83333333333333 0.11650963416065 204.383 > 1 4 Tl 0.66666666666667 0.83333333333333 0.11650963416065 204.383 > 1 5 Tl 0.16666666666667 0.33333333333333 0.44984296749398 204.383 > 1 6 Tl 0.66666666666667 0.33333333333333 0.44984296749398 204.383 > 1 7 Tl 0.16666666666667 0.83333333333333 0.44984296749398 204.383 > 1 8 Tl 0.66666666666667 0.83333333333333 0.44984296749398 204.383 > 1 9 Tl 0.16666666666667 0.33333333333333 0.78317630082731 204.383 > 1 10 Tl 0.66666666666667 0.33333333333333 0.78317630082731 204.383 > 1 11 Tl 0.16666666666667 0.83333333333333 0.78317630082731 204.383 > 1 12 Tl 0.66666666666667 0.83333333333333 0.78317630082731 204.383 > 1 13 Tl 0.33333333333333 0.16666666666667 0.21682369917269 204.383 > 13 14 Tl 0.83333333333333 0.16666666666667 0.21682369917269 204.383 > 13 15 Tl 0.33333333333333 0.66666666666667 0.21682369917269 204.383 > 13 16 Tl 0.83333333333333 0.66666666666667 0.21682369917269 204.383 > 13 17 Tl 0.33333333333333 0.16666666666667 0.55015703250602 204.383 > 13 18 Tl 0.83333333333333 0.16666666666667 0.55015703250602 204.383 > 13 19 Tl 0.33333333333333 0.66666666666667 0.55015703250602 204.383 > 13 20 Tl 0.83333333333333 0.66666666666667 0.55015703250602 204.383 > 13 21 Tl 0.33333333333333 0.16666666666667 0.88349036583935 204.383 > 13 22 Tl 0.83333333333333 0.16666666666667 0.88349036583935 204.383 > 13 23 Tl 0.33333333333333 0.66666666666667 0.88349036583935 204.383 > 13 24 Tl 0.83333333333333 0.66666666666667 0.88349036583935 204.383 > 13 25 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 25 26 Pt 0.50000000000000 0.00000000000000 0.00000000000000 195.084 > 25 27 Pt 0.00000000000000 0.50000000000000 0.00000000000000 195.084 > 25 28 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 25 29 Pt 0.00000000000000 0.00000000000000 0.33333333333333 195.084 > 25 30 Pt 0.50000000000000 0.00000000000000 0.33333333333333 195.084 > 25 31 Pt 0.00000000000000 0.50000000000000 0.33333333333333 195.084 > 25 32 Pt 0.50000000000000 0.50000000000000 0.33333333333333 195.084 > 25 33 Pt 0.00000000000000 0.00000000000000 0.66666666666667 195.084 > 25 34 Pt 0.50000000000000 0.00000000000000 0.66666666666667 195.084 > 25 35 Pt 0.00000000000000 0.50000000000000 0.66666666666667 195.084 > 25 36 Pt 0.50000000000000 0.50000000000000 0.66666666666667 195.084 > 25 37 Pt 0.25000000000000 0.00000000000000 0.00000000000000 195.084 > 37 38 Pt 0.75000000000000 0.00000000000000 0.00000000000000 195.084 > 37 39 Pt 0.25000000000000 0.50000000000000 0.00000000000000 195.084 > 37 40 Pt 0.75000000000000 0.50000000000000 0.00000000000000 195.084 > 37 41 Pt 0.25000000000000 0.00000000000000 0.33333333333333 195.084 > 37 42 Pt 0.75000000000000 0.00000000000000 0.33333333333333 195.084 > 37 43 Pt 0.25000000000000 0.50000000000000 0.33333333333333 195.084 > 37 44 Pt 0.75000000000000 0.50000000000000 0.33333333333333 195.084 > 37 45 Pt 0.25000000000000 0.00000000000000 0.66666666666667 195.084 > 37 46 Pt 0.75000000000000 0.00000000000000 0.66666666666667 195.084 > 37 47 Pt 0.25000000000000 0.50000000000000 0.66666666666667 195.084 > 37 48 Pt 0.75000000000000 0.50000000000000 0.66666666666667 195.084 > 37 49 Pt 0.00000000000000 0.25000000000000 0.00000000000000 195.084 > 49 50 Pt 0.50000000000000 0.25000000000000 0.00000000000000 195.084 > 49 51 Pt 0.00000000000000 0.75000000000000 0.00000000000000 195.084 > 49 52 Pt 0.50000000000000 0.75000000000000 0.00000000000000 195.084 > 49 53 Pt 0.00000000000000 0.25000000000000 0.33333333333333 195.084 > 49 54 Pt 0.50000000000000 0.25000000000000 0.33333333333333 195.084 > 49 55 Pt 0.00000000000000 0.75000000000000 0.33333333333333 195.084 > 49 56 Pt 0.50000000000000 0.75000000000000 0.33333333333333 195.084 > 49 57 Pt 0.00000000000000 0.25000000000000 0.66666666666667 195.084 > 49 58 Pt 0.50000000000000 0.25000000000000 0.66666666666667 195.084 > 49 59 Pt 0.00000000000000 0.75000000000000 0.66666666666667 195.084 > 49 60 Pt 0.50000000000000 0.75000000000000 0.66666666666667 195.084 > 49 61 Pt 0.25000000000000 0.25000000000000 0.00000000000000 195.084 > 61 62 Pt 0.75000000000000 0.25000000000000 0.00000000000000 195.084 > 61 63 Pt 0.25000000000000 0.75000000000000 0.00000000000000 195.084 > 61 64 Pt 0.75000000000000 0.75000000000000 0.00000000000000 195.084 > 61 65 Pt 0.25000000000000 0.25000000000000 0.33333333333333 195.084 > 61 66 Pt 0.75000000000000 0.25000000000000 0.33333333333333 195.084 > 61 67 Pt 0.25000000000000 0.75000000000000 0.33333333333333 195.084 > 61 68 Pt 0.75000000000000 0.75000000000000 0.33333333333333 195.084 > 61 69 Pt 0.25000000000000 0.25000000000000 0.66666666666667 195.084 > 61 70 Pt 0.75000000000000 0.25000000000000 0.66666666666667 195.084 > 61 71 Pt 0.25000000000000 0.75000000000000 0.66666666666667 195.084 > 61 72 Pt 0.75000000000000 0.75000000000000 0.66666666666667 195.084 > 61 73 Se 0.08475572976899 0.41524427023101 0.25763153609277 78.960 > 73 74 Se 0.58475572976899 0.41524427023101 0.25763153609277 78.960 > 73 75 Se 0.08475572976899 0.91524427023101 0.25763153609277 78.960 > 73 76 Se 0.58475572976899 0.91524427023101 0.25763153609277 78.960 > 73 77 Se 0.08475572976899 0.41524427023101 0.59096486942610 78.960 > 73 78 Se 0.58475572976899 0.41524427023101 0.59096486942610 78.960 > 73 79 Se 0.08475572976899 0.91524427023101 0.59096486942610 78.960 > 73 80 Se 0.58475572976899 0.91524427023101 0.59096486942610 78.960 > 73 81 Se 0.08475572976899 0.41524427023101 0.92429820275944 78.960 > 73 82 Se 0.58475572976899 0.41524427023101 0.92429820275944 78.960 > 73 83 Se 0.08475572976899 0.91524427023101 0.92429820275944 78.960 > 73 84 Se 0.58475572976899 0.91524427023101 0.92429820275944 78.960 > 73 85 Se 0.08475572976899 0.16951145953799 0.25763153609277 78.960 > 85 86 Se 0.58475572976899 0.16951145953799 0.25763153609277 78.960 > 85 87 Se 0.08475572976899 0.66951145953799 0.25763153609277 78.960 > 85 88 Se 0.58475572976899 0.66951145953799 0.25763153609277 78.960 > 85 89 Se 0.08475572976899 0.16951145953799 0.59096486942610 78.960 > 85 90 Se 0.58475572976899 0.16951145953799 0.59096486942610 78.960 > 85 91 Se 0.08475572976899 0.66951145953799 0.59096486942610 78.960 > 85 92 Se 0.58475572976899 0.66951145953799 0.59096486942610 78.960 > 85 93 Se 0.08475572976899 0.16951145953799 0.92429820275944 78.960 > 85 94 Se 0.58475572976899 0.16951145953799 0.92429820275944 78.960 > 85 95 Se 0.08475572976899 0.66951145953799 0.92429820275944 78.960 > 85 96 Se 0.58475572976899 0.66951145953799 0.92429820275944 78.960 > 85 97 Se 0.33048854046201 0.41524427023101 0.25763153609277 78.960 > 97 98 Se 0.83048854046201 0.41524427023101 0.25763153609277 78.960 > 97 99 Se 0.33048854046201 0.91524427023101 0.25763153609277 78.960 > 97 100 Se 0.83048854046201 0.91524427023101 0.25763153609277 78.960 > 97 101 Se 0.33048854046201 0.41524427023101 0.59096486942610 78.960 > 97 102 Se 0.83048854046201 0.41524427023101 0.59096486942610 78.960 > 97 103 Se 0.33048854046201 0.91524427023101 0.59096486942610 78.960 > 97 104 Se 0.83048854046201 0.91524427023101 0.59096486942610 78.960 > 97 105 Se 0.33048854046201 0.41524427023101 0.92429820275944 78.960 > 97 106 Se 0.83048854046201 0.41524427023101 0.92429820275944 78.960 > 97 107 Se 0.33048854046201 0.91524427023101 0.92429820275944 78.960 > 97 108 Se 0.83048854046201 0.91524427023101 0.92429820275944 78.960 > 97 109 Se 0.16951145953799 0.08475572976899 0.07570179724056 78.960 > 109 110 Se 0.66951145953799 0.08475572976899 0.07570179724056 78.960 > 109 111 Se 0.16951145953799 0.58475572976899 0.07570179724056 78.960 > 109 112 Se 0.66951145953799 0.58475572976899 0.07570179724056 78.960 > 109 113 Se 0.16951145953799 0.08475572976899 0.40903513057390 78.960 > 109 114 Se 0.66951145953799 0.08475572976899 0.40903513057390 78.960 > 109 115 Se 0.16951145953799 0.58475572976899 0.40903513057390 78.960 > 109 116 Se 0.66951145953799 0.58475572976899 0.40903513057390 78.960 > 109 117 Se 0.16951145953799 0.08475572976899 0.74236846390723 78.960 > 109 118 Se 0.66951145953799 0.08475572976899 0.74236846390723 78.960 > 109 119 Se 0.16951145953799 0.58475572976899 0.74236846390723 78.960 > 109 120 Se 0.66951145953799 0.58475572976899 0.74236846390723 78.960 > 109 121 Se 0.41524427023101 0.33048854046201 0.07570179724056 78.960 > 121 122 Se 0.91524427023101 0.33048854046201 0.07570179724056 78.960 > 121 123 Se 0.41524427023101 0.83048854046201 0.07570179724056 78.960 > 121 124 Se 0.91524427023101 0.83048854046201 0.07570179724056 78.960 > 121 125 Se 0.41524427023101 0.33048854046201 0.40903513057390 78.960 > 121 126 Se 0.91524427023101 0.33048854046201 0.40903513057390 78.960 > 121 127 Se 0.41524427023101 0.83048854046201 0.40903513057390 78.960 > 121 128 Se 0.91524427023101 0.83048854046201 0.40903513057390 78.960 > 121 129 Se 0.41524427023101 0.33048854046201 0.74236846390723 78.960 > 121 130 Se 0.91524427023101 0.33048854046201 0.74236846390723 78.960 > 121 131 Se 0.41524427023101 0.83048854046201 0.74236846390723 78.960 > 121 132 Se 0.91524427023101 0.83048854046201 0.74236846390723 78.960 > 121 133 Se 0.41524427023101 0.08475572976899 0.07570179724056 78.960 > 133 134 Se 0.91524427023101 0.08475572976899 0.07570179724056 78.960 > 133 135 Se 0.41524427023101 0.58475572976899 0.07570179724056 78.960 > 133 136 Se 0.91524427023101 0.58475572976899 0.07570179724056 78.960 > 133 137 Se 0.41524427023101 0.08475572976899 0.40903513057390 78.960 > 133 138 Se 0.91524427023101 0.08475572976899 0.40903513057390 78.960 > 133 139 Se 0.41524427023101 0.58475572976899 0.40903513057390 78.960 > 133 140 Se 0.91524427023101 0.58475572976899 0.40903513057390 78.960 > 133 141 Se 0.41524427023101 0.08475572976899 0.74236846390723 78.960 > 133 142 Se 0.91524427023101 0.08475572976899 0.74236846390723 78.960 > 133 143 Se 0.41524427023101 0.58475572976899 0.74236846390723 78.960 > 133 144 Se 0.91524427023101 0.58475572976899 0.74236846390723 78.960 > 133----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 23.7721977 -0.0000000 0.0000000 0.0000000 23.7721977 0.0000000 0.0000000 0.0000000 18.7503705-------------------------- Born effective charges -------------------------- 1 Tl 2.5400217 -0.0000000 0.0000000 -0.0000000 2.5400217 -0.0000000 -0.0000000 -0.0000000 3.3904722 2 Tl 2.5400217 -0.0000000 0.0000000 -0.0000000 2.5400217 -0.0000000 -0.0000000 -0.0000000 3.3904722 3 Pt 2.8592599 -0.0000000 0.0000000 -0.0000000 2.8592599 -0.0000000 -0.0000000 -0.0000000 -2.2967212 4 Pt 0.5370797 -0.0000000 0.0000000 -0.0000000 -1.5858919 1.6054963 -0.0000000 1.3241316 -1.3109459 5 Pt -1.0551490 -0.9192737 -1.3904006 -0.9192737 0.0063368 -0.8027482 -1.1467316 -0.6620658 -1.3109459 6 Pt -1.0551490 0.9192737 1.3904006 0.9192737 0.0063368 -0.8027482 1.1467316 -0.6620658 -1.3109459 7 Se -1.1809254 0.2076924 -0.2495799 0.2076924 -0.9411029 0.1440950 -0.2027071 0.1170330 -0.0918976 8 Se -0.8211916 -0.0000000 -0.0000000 -0.0000000 -1.3008367 -0.2881901 -0.0000000 -0.2340660 -0.0918976 9 Se -1.1809254 -0.2076924 0.2495799 -0.2076924 -0.9411029 0.1440950 0.2027071 0.1170330 -0.0918976 10 Se -1.1809254 -0.2076924 0.2495799 -0.2076924 -0.9411029 0.1440950 0.2027071 0.1170330 -0.0918976 11 Se -0.8211916 -0.0000000 -0.0000000 -0.0000000 -1.3008367 -0.2881901 -0.0000000 -0.2340660 -0.0918976 12 Se -1.1809254 0.2076924 -0.2495799 0.2076924 -0.9411029 0.1440950 -0.2027071 0.1170330 -0.0918976----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: 0.00000047 (yyy) 0.00000047 (yyy) 0.00000047 (yyy)Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- 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: 0.65, Number of G-points: 295, Lambda: 0.32Running 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: 2.00e-05 2.00e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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 1.755 ( 0.000 0.000 0.000) 0.000 1.755 ( 0.000 0.000 0.000) 0.000 1.807 ( 0.000 0.000 0.000) 0.000 1.807 ( 0.000 0.000 0.000) 0.000 2.311 ( 0.000 0.000 0.000) 0.000 2.311 ( 0.000 0.000 0.000) 0.000 2.327 ( 0.000 0.000 0.000) 0.000 2.403 ( 0.000 0.000 0.000) 0.000 2.733 ( 0.000 0.000 0.000) 0.000 2.964 ( 0.000 0.000 0.000) 0.000 3.182 ( 0.000 0.000 0.000) 0.000 3.182 ( 0.000 0.000 0.000) 0.000 3.966 ( 0.000 0.000 0.000) 0.000 4.431 ( 0.000 0.000 0.000) 0.000 4.431 ( 0.000 0.000 0.000) 0.000 4.466 ( 0.000 0.000 0.000) 0.000 4.466 ( 0.000 0.000 0.000) 0.000 5.065 ( 0.000 0.000 0.000) 0.000 5.065 ( 0.000 0.000 0.000) 0.000 5.348 ( 0.000 0.000 0.000) 0.000 5.504 ( 0.000 0.000 0.000) 0.000 5.712 ( 0.000 0.000 0.000) 0.000 6.085 ( 0.000 0.000 0.000) 0.000 6.085 ( 0.000 0.000 0.000) 0.000 6.145 ( 0.000 0.000 0.000) 0.000 6.145 ( 0.000 0.000 0.000) 0.000 6.380 ( 0.000 0.000 0.000) 0.000 6.526 ( 0.000 0.000 0.000) 0.000 6.589 ( 0.000 0.000 0.000) 0.000 6.604 ( 0.000 0.000 0.000) 0.000 6.604 ( 0.000 0.000 0.000) 0.000 6.645 ( 0.000 0.000 0.000) 0.000 6.645 ( 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: 2.00e-05 2.00e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 164Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.296 ( 13.378 7.724 -2.326) 15.621 0.374 ( 16.468 9.508 -6.243) 20.015 0.660 ( 27.998 16.165 4.813) 32.686 1.717 ( -2.537 -1.465 2.930) 4.144 1.729 ( -4.072 -2.351 -3.930) 6.128 1.831 ( -0.842 -0.486 1.737) 1.990 1.843 ( 2.249 1.299 -0.556) 2.656 2.234 ( -6.687 -3.861 -0.951) 7.780 2.283 ( -3.351 -1.935 3.136) 4.981 2.322 ( -0.291 -0.168 -3.188) 3.206 2.398 ( -0.658 -0.380 0.772) 1.083 2.700 ( -2.709 -1.564 0.054) 3.129 2.900 ( -5.354 -3.091 0.003) 6.182 3.156 ( -2.059 -1.189 -0.712) 2.481 3.285 ( 1.310 0.756 1.023) 1.826 3.905 ( -5.276 -3.046 -0.731) 6.136 4.246 ( -11.665 -6.735 0.301) 13.473 4.321 ( -5.531 -3.193 -0.111) 6.387 4.560 ( 4.377 2.527 1.185) 5.191 4.596 ( 7.168 4.138 -0.781) 8.314 5.112 ( 3.981 2.299 0.111) 4.598 5.118 ( 4.515 2.607 -0.082) 5.214 5.393 ( 3.755 2.168 -0.016) 4.336 5.639 ( 9.739 5.623 -0.236) 11.248 5.740 ( 3.009 1.737 -0.027) 3.475 6.071 ( -1.097 -0.633 -0.528) 1.373 6.085 ( 0.032 0.019 0.397) 0.399 6.168 ( 1.839 1.062 0.180) 2.131 6.174 ( 2.317 1.338 0.139) 2.679 6.359 ( -1.828 -1.055 -0.085) 2.112 6.481 ( -3.925 -2.266 -0.006) 4.532 6.580 ( -1.886 -1.089 -0.167) 2.184 6.588 ( -0.461 -0.266 0.086) 0.539 6.596 ( -0.762 -0.440 0.072) 0.883 6.639 ( -0.533 -0.308 -0.423) 0.747 6.702 ( -0.180 -0.104 0.393) 0.444======================= Grid point 2 (3/70) =======================q-point: ( 0.25 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 2.00e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 165Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.598 ( 13.817 7.977 -2.449) 16.142 0.727 ( 15.067 8.699 -5.933) 18.382 1.204 ( 19.570 11.299 5.050) 23.155 1.643 ( -3.328 -1.921 -4.506) 5.922 1.651 ( -3.458 -1.997 3.065) 5.034 1.758 ( -5.841 -3.372 3.283) 7.501 1.890 ( 1.638 0.946 0.002) 1.891 2.032 ( -10.696 -6.175 -1.119) 12.401 2.209 ( -2.392 -1.381 -0.240) 2.772 2.323 ( 0.486 0.281 -3.682) 3.725 2.369 ( -1.423 -0.821 3.762) 4.105 2.631 ( -3.048 -1.760 0.336) 3.536 2.752 ( -7.260 -4.192 0.028) 8.383 3.106 ( -2.078 -1.200 -0.799) 2.529 3.326 ( 1.910 1.103 1.668) 2.765 3.740 ( -9.292 -5.364 -2.810) 11.091 3.986 ( -10.322 -5.960 1.280) 11.988 4.198 ( -5.360 -3.095 -0.145) 6.191 4.661 ( 4.637 2.677 2.054) 5.735 4.762 ( 7.304 4.217 -1.157) 8.513 5.228 ( 6.033 3.483 0.146) 6.968 5.249 ( 6.753 3.899 -0.001) 7.797 5.494 ( 4.678 2.701 -0.094) 5.402 5.774 ( 3.571 2.062 -0.059) 4.124 5.915 ( 9.387 5.420 -1.302) 10.918 6.046 ( -0.854 -0.493 -0.723) 1.223 6.091 ( 0.733 0.423 0.248) 0.882 6.220 ( 2.710 1.565 0.302) 3.144 6.223 ( 0.917 0.529 1.954) 2.222 6.322 ( 0.032 0.019 -0.886) 0.886 6.368 ( -5.557 -3.208 0.083) 6.417 6.515 ( -3.577 -2.065 -0.189) 4.135 6.573 ( -1.230 -0.710 0.073) 1.423 6.573 ( -1.252 -0.723 0.115) 1.450 6.624 ( -0.685 -0.396 -0.522) 0.948 6.692 ( -0.881 -0.509 0.268) 1.052======================= Grid point 3 (4/70) =======================q-point: ( 0.38 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 2.00e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 164Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.910 ( 14.083 8.131 -3.040) 16.544 1.041 ( 12.863 7.427 -4.757) 15.596 1.459 ( 0.940 0.543 1.041) 1.504 1.540 ( -6.872 -3.968 3.491) 8.669 1.557 ( -5.294 -3.056 2.615) 6.649 1.654 ( 0.305 0.176 0.596) 0.692 1.781 ( -9.313 -5.377 -1.509) 10.859 1.930 ( 0.809 0.467 0.963) 1.342 2.190 ( 0.164 0.095 -2.150) 2.158 2.299 ( -2.004 -1.157 -1.209) 2.610 2.422 ( 5.428 3.134 2.302) 6.678 2.578 ( -1.577 -0.910 0.493) 1.887 2.614 ( -3.851 -2.224 0.925) 4.542 3.071 ( -1.034 -0.597 -0.493) 1.292 3.305 ( -5.906 -3.410 0.035) 6.820 3.571 ( -2.586 -1.493 -2.333) 3.789 3.806 ( -6.099 -3.521 1.293) 7.160 4.094 ( -3.569 -2.061 -0.076) 4.122 4.756 ( 3.498 2.020 1.595) 4.343 4.902 ( 4.835 2.791 -0.850) 5.647 5.358 ( 4.998 2.886 0.096) 5.772 5.392 ( 5.355 3.092 0.161) 6.186 5.573 ( 2.047 1.182 -0.162) 2.369 5.853 ( 3.427 1.979 0.003) 3.958 6.016 ( 0.476 0.275 -1.216) 1.335 6.046 ( 0.924 0.533 -0.482) 1.170 6.091 ( -2.541 -1.467 -0.759) 3.030 6.212 ( -1.894 -1.093 2.040) 2.991 6.272 ( 1.314 0.759 0.355) 1.558 6.296 ( 1.149 0.664 -0.266) 1.354 6.399 ( 5.865 3.386 -0.089) 6.773 6.442 ( -2.130 -1.230 -0.181) 2.466 6.532 ( -2.306 -1.331 -0.230) 2.673 6.541 ( -1.403 -0.810 0.255) 1.640 6.612 ( -0.399 -0.231 -0.212) 0.508 6.653 ( -2.815 -1.625 0.094) 3.251======================= Grid point 4 (5/70) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 2.00e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 93Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.179 ( 0.000 0.000 -0.000) 0.000 1.243 ( 0.000 0.000 -0.000) 0.000 1.280 ( -0.000 -0.000 0.000) 0.000 1.439 ( -0.000 -0.000 0.000) 0.000 1.511 ( 0.000 0.000 0.000) 0.000 1.670 ( 0.000 0.000 -0.000) 0.000 1.674 ( 0.000 0.000 -0.000) 0.000 1.940 ( 0.000 0.000 0.000) 0.000 2.194 ( 0.000 0.000 -0.000) 0.000 2.273 ( 0.000 0.000 0.000) 0.000 2.477 ( 0.000 0.000 -0.000) 0.000 2.560 ( 0.000 0.000 -0.000) 0.000 2.616 ( 0.000 0.000 -0.000) 0.000 3.060 ( 0.000 0.000 -0.000) 0.000 3.182 ( 0.000 0.000 0.000) 0.000 3.578 ( 0.000 0.000 0.000) 0.000 3.725 ( 0.000 0.000 -0.000) 0.000 4.052 ( 0.000 0.000 0.000) 0.000 4.798 ( 0.000 0.000 0.000) 0.000 4.959 ( 0.000 0.000 -0.000) 0.000 5.421 ( 0.000 0.000 -0.000) 0.000 5.457 ( 0.000 0.000 -0.000) 0.000 5.590 ( 0.000 0.000 0.000) 0.000 5.905 ( -0.000 -0.000 -0.000) 0.000 6.011 ( 0.000 0.000 0.000) 0.000 6.041 ( 0.000 0.000 -0.000) 0.000 6.066 ( 0.000 0.000 -0.000) 0.000 6.178 ( 0.000 0.000 -0.000) 0.000 6.274 ( 0.000 0.000 0.000) 0.000 6.328 ( 0.000 0.000 0.000) 0.000 6.434 ( 0.000 0.000 0.000) 0.000 6.493 ( 0.000 0.000 0.000) 0.000 6.511 ( 0.000 0.000 0.000) 0.000 6.522 ( 0.000 0.000 -0.000) 0.000 6.585 ( 0.000 0.000 -0.000) 0.000 6.607 ( 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: 2.00e-05 2.00e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 164Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.459 ( 6.740 11.674 0.000) 13.480 0.690 ( 10.075 17.450 0.000) 20.150 1.074 ( 13.168 22.807 0.000) 26.336 1.659 ( -1.991 -3.449 0.000) 3.983 1.667 ( -2.809 -4.865 0.000) 5.617 1.811 ( -0.822 -1.424 0.000) 1.644 1.867 ( 0.223 0.386 0.000) 0.446 2.078 ( -6.004 -10.399 0.000) 12.008 2.262 ( -0.857 -1.484 0.000) 1.713 2.298 ( -0.681 -1.179 0.000) 1.362 2.378 ( -1.017 -1.761 0.000) 2.033 2.652 ( -1.700 -2.945 0.000) 3.401 2.791 ( -4.468 -7.739 0.000) 8.937 3.114 ( -1.550 -2.685 0.000) 3.100 3.321 ( 1.631 2.826 0.000) 3.263 3.804 ( -4.011 -6.947 0.000) 8.022 4.021 ( -8.052 -13.947 0.000) 16.104 4.244 ( -2.861 -4.955 0.000) 5.721 4.667 ( 3.760 6.512 0.000) 7.520 4.687 ( 3.420 5.924 0.000) 6.841 5.191 ( 3.232 5.598 0.000) 6.464 5.213 ( 3.939 6.823 0.000) 7.879 5.465 ( 2.766 4.792 0.000) 5.533 5.753 ( 2.286 3.960 0.000) 4.573 5.855 ( 5.926 10.265 0.000) 11.853 6.052 ( -0.651 -1.128 0.000) 1.302 6.088 ( 0.315 0.546 0.000) 0.630 6.204 ( 0.667 1.156 0.000) 1.335 6.216 ( 2.103 3.643 0.000) 4.207 6.326 ( -0.954 -1.652 0.000) 1.907 6.399 ( -3.292 -5.701 0.000) 6.583 6.545 ( -1.572 -2.723 0.000) 3.144 6.564 ( -1.126 -1.951 0.000) 2.253 6.588 ( -0.324 -0.561 0.000) 0.648 6.632 ( -0.335 -0.581 0.000) 0.671 6.692 ( -0.463 -0.802 0.000) 0.926======================= Grid point 11 (7/70) =======================q-point: ( 0.25 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 2.00e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.715 ( 12.340 6.990 -1.993) 14.322 1.010 ( 8.523 15.827 -2.445) 18.141 1.417 ( 5.870 6.739 1.541) 9.069 1.561 ( -4.818 -5.048 3.650) 7.875 1.600 ( 0.767 -2.110 -2.924) 3.687 1.710 ( -6.559 -3.659 2.020) 7.778 1.863 ( -2.644 -2.568 -2.046) 4.216 1.927 ( -1.916 -1.306 1.416) 2.717 2.224 ( -2.870 2.001 -0.822) 3.594 2.305 ( 1.515 -1.695 -3.310) 4.016 2.346 ( 1.654 -1.984 4.100) 4.846 2.599 ( -2.621 -1.733 -0.815) 3.246 2.632 ( -3.698 -7.175 0.937) 8.126 3.068 ( -0.813 -2.306 -0.233) 2.456 3.366 ( -1.461 2.067 0.724) 2.633 3.640 ( -7.205 -4.366 -2.771) 8.868 3.796 ( -2.941 -11.265 1.722) 11.769 4.136 ( -4.267 -4.104 -0.115) 5.922 4.763 ( 1.020 6.936 1.793) 7.237 4.834 ( 6.660 3.369 -1.307) 7.577 5.311 ( 4.495 4.927 0.042) 6.670 5.359 ( 4.788 6.952 0.091) 8.441 5.550 ( 2.361 2.464 -0.081) 3.414 5.827 ( 2.683 3.222 -0.002) 4.193 6.004 ( 2.031 2.285 -0.842) 3.171 6.040 ( 0.140 0.044 -0.323) 0.355 6.121 ( 0.070 2.877 -0.874) 3.007 6.189 ( 0.878 -2.698 1.572) 3.244 6.274 ( -2.899 -2.265 0.928) 3.794 6.310 ( 1.458 2.996 -0.348) 3.350 6.347 ( 3.334 2.464 -0.361) 4.162 6.475 ( -3.429 -2.131 -0.267) 4.046 6.521 ( -0.688 -3.713 0.280) 3.786 6.568 ( -1.393 -0.735 -0.058) 1.576 6.616 ( -0.669 -0.714 -0.246) 1.009 6.670 ( -1.107 -1.558 0.125) 1.915======================= Grid point 12 (8/70) =======================q-point: ( 0.38 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 2.00e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.993 ( 14.540 3.493 -3.260) 15.305 1.217 ( -0.706 -1.085 0.450) 1.370 1.353 ( -2.737 -1.348 2.706) 4.078 1.473 ( 0.775 -2.242 -2.802) 3.671 1.577 ( -7.131 2.346 1.177) 7.598 1.681 ( 1.175 2.757 1.092) 3.190 1.757 ( -7.180 3.280 -0.417) 7.905 1.928 ( 0.542 -0.032 0.753) 0.928 2.214 ( -1.098 1.938 -0.981) 2.434 2.276 ( -0.954 -1.212 -0.302) 1.571 2.425 ( 5.245 -2.941 1.440) 6.183 2.508 ( 1.177 -5.930 -0.259) 6.051 2.608 ( 0.854 1.025 0.517) 1.431 3.044 ( 0.239 -1.760 -0.042) 1.777 3.249 ( -7.985 -1.439 -0.682) 8.142 3.604 ( 2.626 1.594 -1.486) 3.413 3.681 ( -2.145 -5.421 1.504) 6.021 4.046 ( -1.226 -3.673 -0.090) 3.873 4.829 ( -0.477 4.887 0.807) 4.976 4.941 ( 2.824 1.266 -0.513) 3.137 5.413 ( 2.222 2.940 0.026) 3.685 5.477 ( 1.332 5.176 0.114) 5.346 5.579 ( 0.562 -0.866 -0.077) 1.035 5.898 ( 2.024 2.525 0.053) 3.237 6.010 ( -0.449 -0.917 -0.628) 1.199 6.034 ( -0.906 -2.113 -0.140) 2.304 6.098 ( -1.383 2.798 -0.276) 3.134 6.178 ( -1.295 -1.800 0.614) 2.301 6.265 ( 2.302 0.035 0.278) 2.319 6.343 ( -1.303 2.136 -0.226) 2.512 6.426 ( 0.585 -0.400 -0.046) 0.710 6.460 ( 2.150 -0.072 -0.105) 2.154 6.480 ( 2.400 -1.167 0.270) 2.683 6.536 ( -1.121 -0.128 -0.031) 1.128 6.594 ( -1.193 -1.805 -0.123) 2.167 6.625 ( -2.003 -0.598 0.054) 2.092======================= Grid point 19 (9/70) =======================q-point: ( 0.25 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 2.00e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 165Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.878 ( 5.346 9.259 0.000) 10.692 1.219 ( 0.842 1.458 0.000) 1.684 1.364 ( -3.935 -6.815 0.000) 7.869 1.462 ( -0.148 -0.257 0.000) 0.296 1.652 ( -0.581 -1.007 0.000) 1.163 1.672 ( 2.666 4.618 0.000) 5.333 1.845 ( -0.810 -1.403 0.000) 1.620 1.958 ( 2.351 4.072 0.000) 4.702 2.267 ( -0.021 -0.037 0.000) 0.043 2.278 ( -1.111 -1.924 0.000) 2.222 2.291 ( 0.179 0.310 0.000) 0.358 2.470 ( -4.070 -7.049 0.000) 8.140 2.606 ( 0.419 0.725 0.000) 0.837 3.032 ( -0.732 -1.269 0.000) 1.465 3.351 ( -2.356 -4.080 0.000) 4.712 3.524 ( -4.066 -7.043 0.000) 8.133 3.707 ( 1.720 2.979 0.000) 3.440 4.033 ( -3.545 -6.141 0.000) 7.091 4.885 ( 2.150 3.724 0.000) 4.300 4.898 ( 2.420 4.192 0.000) 4.840 5.408 ( 2.767 4.792 0.000) 5.534 5.494 ( 3.611 6.254 0.000) 7.221 5.568 ( -0.440 -0.762 0.000) 0.880 5.893 ( 1.977 3.424 0.000) 3.954 6.009 ( -0.582 -1.008 0.000) 1.164 6.032 ( -1.208 -2.093 0.000) 2.417 6.135 ( 0.493 0.854 0.000) 0.986 6.196 ( -1.890 -3.274 0.000) 3.780 6.215 ( 2.067 3.580 0.000) 4.134 6.389 ( 1.496 2.591 0.000) 2.992 6.418 ( 1.006 1.743 0.000) 2.013 6.430 ( -1.533 -2.655 0.000) 3.066 6.445 ( -0.586 -1.015 0.000) 1.172 6.546 ( -0.693 -1.200 0.000) 1.385 6.595 ( -0.738 -1.279 0.000) 1.477 6.640 ( -0.869 -1.504 0.000) 1.737======================= Grid point 20 (10/70) =======================q-point: ( 0.38 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 2.00e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 164Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.016 ( 1.647 -2.852 0.000) 3.293 1.146 ( -1.575 2.728 0.000) 3.150 1.278 ( 3.730 -6.460 -0.000) 7.459 1.519 ( -1.323 2.292 0.000) 2.647 1.650 ( -2.503 4.336 -0.000) 5.007 1.711 ( 0.108 -0.187 0.000) 0.216 1.820 ( -0.406 0.703 0.000) 0.811 2.011 ( -5.428 9.401 -0.000) 10.856 2.229 ( 2.887 -5.001 0.000) 5.775 2.258 ( -1.479 2.561 -0.000) 2.957 2.334 ( 2.997 -5.191 0.000) 5.994 2.397 ( 2.217 -3.841 0.000) 4.435 2.616 ( 0.040 -0.069 0.000) 0.080 3.020 ( 0.360 -0.624 0.000) 0.720 3.284 ( -2.877 4.983 0.000) 5.754 3.457 ( 5.403 -9.359 -0.000) 10.807 3.772 ( -4.131 7.156 -0.000) 8.263 3.948 ( 3.405 -5.898 0.000) 6.811 4.914 ( -1.907 3.304 -0.000) 3.815 4.951 ( 0.200 -0.347 0.000) 0.400 5.470 ( -1.592 2.758 0.000) 3.185 5.543 ( 1.358 -2.353 -0.000) 2.717 5.564 ( -1.683 2.915 0.000) 3.365 5.942 ( -0.939 1.626 0.000) 1.878 5.982 ( 0.612 -1.060 -0.000) 1.224 5.997 ( 0.944 -1.635 0.000) 1.888 6.152 ( 0.389 -0.674 0.000) 0.778 6.174 ( -2.456 4.253 -0.000) 4.911 6.259 ( 1.025 -1.775 -0.000) 2.050 6.367 ( -0.371 0.643 -0.000) 0.743 6.402 ( 1.141 -1.977 0.000) 2.283 6.429 ( -0.344 0.596 0.000) 0.689 6.470 ( 1.057 -1.831 -0.000) 2.114 6.552 ( -0.479 0.829 0.000) 0.958 6.570 ( 0.114 -0.198 -0.000) 0.228 6.620 ( 0.099 -0.171 -0.000) 0.197======================= Grid point 73 (11/70) =======================q-point: ( 0.00 0.00 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 2.00e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 70Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.279 ( 0.000 0.000 13.698) 13.698 0.279 ( 0.000 -0.000 13.698) 13.698 0.422 ( 0.000 -0.000 19.903) 19.903 1.723 ( -0.000 -0.000 -2.641) 2.641 1.723 ( 0.000 -0.000 -2.641) 2.641 1.825 ( 0.000 0.000 1.101) 1.101 1.825 ( 0.000 -0.000 1.101) 1.101 2.145 ( 0.000 0.000 -15.145) 15.145 2.295 ( 0.000 0.000 -1.497) 1.497 2.295 ( 0.000 0.000 -1.497) 1.497 2.590 ( 0.000 -0.000 4.506) 4.506 2.724 ( 0.000 0.000 -0.865) 0.865 2.993 ( 0.000 -0.000 1.778) 1.778 3.178 ( -0.000 0.000 -0.335) 0.335 3.178 ( 0.000 -0.000 -0.335) 0.335 4.075 ( 0.000 -0.000 -1.819) 1.819 4.421 ( 0.000 0.000 -0.881) 0.881 4.421 ( 0.000 -0.000 -0.881) 0.881 4.494 ( 0.000 0.000 2.557) 2.557 4.494 ( 0.000 -0.000 2.557) 2.557 5.074 ( 0.000 0.000 0.860) 0.860 5.074 ( 0.000 -0.000 0.860) 0.860 5.343 ( 0.000 0.000 -0.430) 0.430 5.552 ( 0.000 0.000 3.178) 3.178 5.746 ( 0.000 0.000 4.442) 4.442 6.087 ( 0.000 0.000 0.165) 0.165 6.087 ( 0.000 -0.000 0.165) 0.165 6.149 ( 0.000 0.000 0.337) 0.337 6.149 ( 0.000 -0.000 0.337) 0.337 6.382 ( 0.000 0.000 0.113) 0.113 6.539 ( 0.000 -0.000 0.506) 0.506 6.573 ( 0.000 0.000 -1.561) 1.561 6.606 ( 0.000 0.000 0.139) 0.139 6.606 ( 0.000 0.000 0.139) 0.139 6.654 ( 0.000 0.000 0.858) 0.858 6.654 ( 0.000 -0.000 0.858) 0.858======================= Grid point 74 (12/70) =======================q-point: ( 0.12 0.00 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 2.00e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 164Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.355 ( 10.873 6.277 5.680) 13.780 0.409 ( 5.953 3.437 10.347) 12.422 0.801 ( 24.617 14.213 8.242) 29.596 1.645 ( -4.176 -2.411 -3.835) 6.161 1.766 ( -0.320 -0.185 0.897) 0.970 1.823 ( 1.522 0.879 -0.795) 1.929 1.838 ( -0.174 -0.100 -0.237) 0.311 2.139 ( 0.260 0.150 -11.328) 11.332 2.203 ( -7.095 -4.096 -2.059) 8.447 2.290 ( -1.516 -0.875 -0.766) 1.910 2.535 ( -3.205 -1.851 5.428) 6.569 2.695 ( -2.312 -1.335 -0.524) 2.720 2.912 ( -6.178 -3.567 1.101) 7.218 3.140 ( -2.267 -1.309 -0.723) 2.716 3.255 ( 3.860 2.229 -1.792) 4.804 3.937 ( -9.065 -5.233 1.266) 10.543 4.259 ( -10.361 -5.982 0.690) 11.983 4.317 ( -5.840 -3.371 -0.314) 6.750 4.598 ( 6.541 3.776 0.949) 7.612 4.614 ( 6.248 3.607 3.823) 8.165 5.122 ( 3.988 2.302 0.872) 4.686 5.123 ( 4.325 2.497 0.616) 5.032 5.388 ( 3.710 2.142 -0.454) 4.308 5.646 ( 6.484 3.743 0.087) 7.487 5.786 ( 4.073 2.351 5.286) 7.076 6.062 ( -1.514 -0.874 -0.338) 1.781 6.091 ( -0.083 -0.048 0.185) 0.208 6.176 ( 2.020 1.166 0.577) 2.403 6.181 ( 2.957 1.707 0.479) 3.448 6.359 ( -2.008 -1.160 0.095) 2.321 6.491 ( -4.012 -2.317 0.725) 4.690 6.568 ( -0.904 -0.522 -1.279) 1.651 6.583 ( -1.493 -0.862 -0.159) 1.731 6.598 ( -0.706 -0.408 0.088) 0.820 6.639 ( -0.882 -0.509 0.403) 1.095 6.689 ( 1.108 0.640 -0.413) 1.345======================= Grid point 75 (13/70) =======================q-point: ( 0.25 0.00 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 2.00e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 165Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.590 ( 9.865 5.695 1.439) 11.481 0.644 ( 13.969 8.065 -1.039) 16.164 1.298 ( 17.479 10.091 3.133) 20.425 1.567 ( -1.918 -1.107 -2.620) 3.431 1.718 ( -3.339 -1.928 3.154) 4.981 1.804 ( -2.935 -1.694 1.637) 3.763 1.863 ( 0.670 0.387 -2.301) 2.428 2.007 ( -9.185 -5.303 -1.486) 10.709 2.120 ( -2.561 -1.478 -8.001) 8.530 2.276 ( 1.404 0.811 0.389) 1.667 2.473 ( -1.984 -1.145 4.110) 4.705 2.638 ( -2.430 -1.403 0.305) 2.822 2.750 ( -7.542 -4.354 -0.059) 8.709 3.092 ( -1.802 -1.040 -0.515) 2.143 3.331 ( 2.842 1.641 -0.934) 3.412 3.704 ( -11.568 -6.679 -0.562) 13.370 4.026 ( -9.658 -5.576 2.222) 11.371 4.189 ( -5.436 -3.139 -0.661) 6.312 4.749 ( 5.628 3.249 6.185) 8.971 4.752 ( 6.968 4.023 0.202) 8.049 5.237 ( 5.889 3.400 0.692) 6.835 5.251 ( 6.638 3.832 0.197) 7.667 5.487 ( 4.621 2.668 -0.499) 5.359 5.764 ( 4.158 2.401 -1.129) 4.932 5.921 ( 5.952 3.436 1.964) 7.148 6.031 ( -0.915 -0.528 -0.679) 1.256 6.092 ( 0.336 0.194 -0.060) 0.393 6.232 ( 2.863 1.653 0.811) 3.404 6.264 ( 3.361 1.940 1.724) 4.247 6.305 ( -1.357 -0.784 -0.581) 1.671 6.378 ( -5.454 -3.149 0.910) 6.363 6.508 ( -3.690 -2.130 -0.503) 4.290 6.562 ( -1.170 -0.676 -0.836) 1.589 6.576 ( -1.192 -0.688 0.107) 1.381 6.620 ( -0.711 -0.410 -0.031) 0.821 6.690 ( -0.932 -0.538 -0.310) 1.120======================= Grid point 76 (14/70) =======================q-point: ( 0.38 0.00 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 2.00e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 164Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.835 ( 11.863 6.849 -4.273) 14.350 0.958 ( 13.936 8.046 -2.671) 16.312 1.443 ( -2.781 -1.605 -1.647) 3.608 1.592 ( -0.291 -0.168 1.753) 1.785 1.624 ( -5.430 -3.135 3.687) 7.273 1.736 ( -0.956 -0.552 5.486) 5.596 1.750 ( -7.770 -4.486 -1.304) 9.067 1.924 ( -0.035 -0.020 -1.718) 1.719 2.090 ( 1.028 0.594 -6.676) 6.781 2.303 ( -0.203 -0.117 1.306) 1.327 2.473 ( 1.141 0.659 2.000) 2.395 2.595 ( -1.418 -0.819 1.073) 1.958 2.629 ( -1.576 -0.910 0.681) 1.943 3.065 ( -0.606 -0.350 -0.070) 0.704 3.309 ( -7.066 -4.080 0.647) 8.185 3.524 ( -1.015 -0.586 -2.329) 2.607 3.842 ( -6.829 -3.943 2.011) 8.138 4.086 ( -3.523 -2.034 -0.730) 4.133 4.850 ( 3.013 1.739 7.360) 8.141 4.892 ( 5.132 2.963 -0.160) 5.929 5.362 ( 4.774 2.756 0.328) 5.522 5.391 ( 5.145 2.970 -0.269) 5.947 5.567 ( 2.136 1.233 -0.436) 2.504 5.851 ( 3.706 2.139 -0.389) 4.296 5.983 ( 0.409 0.236 -1.559) 1.628 6.034 ( 1.257 0.726 -0.596) 1.570 6.080 ( -2.405 -1.389 -0.184) 2.783 6.243 ( -3.370 -1.945 1.059) 4.032 6.285 ( 1.082 0.625 0.834) 1.502 6.295 ( 0.957 0.553 0.100) 1.110 6.404 ( 5.799 3.348 0.316) 6.703 6.434 ( -1.930 -1.114 -0.591) 2.306 6.522 ( -2.261 -1.305 -0.604) 2.679 6.547 ( -1.363 -0.787 0.254) 1.595 6.610 ( -0.211 -0.122 -0.107) 0.266 6.648 ( -2.843 -1.641 -0.507) 3.322======================= Grid point 77 (15/70) =======================q-point: (-0.50 0.00 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 2.00e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 165Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.105 ( 10.995 6.348 -5.818) 13.966 1.232 ( 7.853 4.534 -0.764) 9.100 1.271 ( -10.207 -5.893 -1.263) 11.853 1.466 ( -5.897 -3.405 2.366) 7.208 1.553 ( -1.467 -0.847 3.662) 4.034 1.673 ( 1.127 0.651 0.187) 1.315 1.727 ( -1.313 -0.758 3.645) 3.948 1.919 ( -0.618 -0.357 -2.016) 2.139 2.139 ( 2.348 1.356 -3.875) 4.730 2.297 ( 0.511 0.295 1.486) 1.599 2.478 ( 0.838 0.484 -0.149) 0.979 2.573 ( -0.487 -0.281 1.185) 1.311 2.613 ( -4.515 -2.607 -0.239) 5.219 3.063 ( 0.405 0.234 0.305) 0.559 3.208 ( 1.995 1.152 2.402) 3.329 3.559 ( 1.615 0.932 -1.996) 2.731 3.738 ( -1.501 -0.867 1.231) 2.126 4.045 ( 0.077 0.045 -0.658) 0.664 4.868 ( -1.482 -0.855 6.827) 7.038 4.961 ( 0.782 0.451 0.180) 0.920 5.421 ( -0.102 -0.059 0.027) 0.121 5.450 ( -0.270 -0.156 -0.725) 0.789 5.588 ( 0.228 0.131 -0.181) 0.319 5.905 ( -0.172 -0.099 0.013) 0.199 6.004 ( 2.729 1.576 -0.842) 3.262 6.027 ( -0.920 -0.531 -0.751) 1.301 6.063 ( 0.425 0.246 -0.245) 0.549 6.183 ( -1.364 -0.788 0.448) 1.638 6.277 ( -0.327 -0.189 0.285) 0.473 6.328 ( 0.405 0.234 -0.046) 0.470 6.433 ( -0.037 -0.022 -0.188) 0.192 6.486 ( 0.360 0.208 -0.540) 0.682 6.497 ( -0.175 -0.101 -1.537) 1.551 6.528 ( -0.348 -0.201 0.494) 0.637 6.586 ( -0.050 -0.029 0.073) 0.093 6.610 ( 0.238 0.137 0.180) 0.328======================= Grid point 79 (16/70) =======================q-point: (-0.38 0.00 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 2.00e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 164Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.956 ( -13.262 -7.657 1.447) 15.382 1.131 ( -11.413 -6.590 3.824) 13.723 1.399 ( 7.464 4.309 -5.644) 10.302 1.477 ( -3.776 -2.180 -0.209) 4.365 1.520 ( 4.900 2.829 -1.096) 5.763 1.702 ( 0.277 0.160 3.413) 3.428 1.802 ( 9.978 5.761 0.368) 11.527 1.898 ( -1.058 -0.611 -1.778) 2.157 2.174 ( 0.635 0.367 -2.647) 2.746 2.336 ( 1.496 0.864 1.708) 2.429 2.407 ( -6.356 -3.670 0.668) 7.370 2.579 ( 1.187 0.685 0.697) 1.538 2.588 ( 5.540 3.198 -1.666) 6.610 3.082 ( 1.291 0.745 0.509) 1.575 3.300 ( 1.849 1.068 -0.525) 2.199 3.620 ( 6.411 3.702 2.359) 7.770 3.789 ( 5.287 3.052 -0.510) 6.126 4.089 ( 3.666 2.117 -0.539) 4.268 4.794 ( -4.759 -2.748 5.367) 7.681 4.923 ( -4.055 -2.341 1.052) 4.799 5.359 ( -4.893 -2.825 0.182) 5.653 5.384 ( -5.073 -2.929 -0.561) 5.885 5.573 ( -2.117 -1.222 -0.188) 2.451 5.853 ( -3.467 -2.002 -0.016) 4.004 6.025 ( 0.360 0.208 -0.329) 0.530 6.052 ( -0.556 -0.321 0.124) 0.653 6.105 ( 4.140 2.390 0.425) 4.799 6.171 ( -1.008 -0.582 -1.488) 1.889 6.272 ( -1.333 -0.769 0.321) 1.572 6.308 ( -0.579 -0.334 0.871) 1.098 6.406 ( -4.780 -2.760 0.385) 5.533 6.441 ( 2.231 1.288 -0.258) 2.589 6.526 ( 2.017 1.164 -0.797) 2.462 6.538 ( 1.251 0.722 -0.017) 1.445 6.622 ( 0.838 0.484 0.724) 1.208 6.642 ( 2.563 1.480 -0.923) 3.100======================= Grid point 80 (17/70) =======================q-point: (-0.25 0.00 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 2.00e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 165Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.675 ( -11.680 -6.744 4.138) 14.108 0.845 ( -13.768 -7.949 5.132) 16.706 1.144 ( -18.678 -10.784 0.238) 21.569 1.600 ( 2.773 1.601 -1.895) 3.721 1.657 ( 8.140 4.700 -5.697) 10.992 1.740 ( 2.528 1.459 3.899) 4.870 1.868 ( -1.188 -0.686 -1.670) 2.162 2.052 ( 10.665 6.158 0.707) 12.336 2.164 ( -1.399 -0.808 -4.561) 4.839 2.260 ( -2.127 -1.228 -3.070) 3.932 2.450 ( 4.288 2.475 4.379) 6.610 2.627 ( 2.923 1.688 0.048) 3.376 2.745 ( 7.769 4.485 -0.664) 8.995 3.121 ( 2.111 1.219 0.560) 2.501 3.276 ( -2.342 -1.352 -2.522) 3.698 3.802 ( 7.660 4.423 2.810) 9.281 3.975 ( 11.556 6.672 -0.003) 13.343 4.195 ( 5.476 3.161 -0.397) 6.335 4.679 ( -5.160 -2.979 3.857) 7.098 4.795 ( -7.048 -4.069 1.904) 8.358 5.232 ( -5.916 -3.416 0.468) 6.847 5.251 ( -6.314 -3.646 0.153) 7.293 5.491 ( -4.787 -2.764 -0.351) 5.539 5.769 ( -4.008 -2.314 -0.606) 4.668 5.963 ( -8.051 -4.648 3.094) 9.797 6.058 ( 0.940 0.543 0.396) 1.156 6.079 ( -1.331 -0.768 -0.790) 1.728 6.197 ( 1.090 0.629 -0.544) 1.372 6.221 ( -2.660 -1.536 0.343) 3.090 6.338 ( -0.373 -0.215 0.638) 0.769 6.376 ( 5.025 2.901 0.871) 5.867 6.516 ( 3.624 2.092 -0.130) 4.187 6.559 ( 0.916 0.529 -1.281) 1.661 6.569 ( 1.386 0.800 -0.078) 1.602 6.643 ( 0.903 0.521 1.215) 1.601 6.678 ( 0.660 0.381 -0.978) 1.240======================= Grid point 81 (18/70) =======================q-point: (-0.12 0.00 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 2.00e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 164Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.436 ( -10.283 -5.937 7.366) 13.973 0.532 ( -13.843 -7.992 8.194) 17.962 0.677 ( -20.682 -11.940 8.226) 25.258 1.659 ( 2.676 1.545 -2.716) 4.114 1.762 ( 0.991 0.572 -4.157) 4.311 1.795 ( 2.076 1.199 2.295) 3.318 1.844 ( -0.948 -0.547 -0.313) 1.138 2.136 ( -0.484 -0.280 -9.994) 10.010 2.241 ( 5.712 3.298 -0.344) 6.605 2.265 ( 1.605 0.927 -3.202) 3.700 2.536 ( 3.358 1.939 5.485) 6.717 2.693 ( 2.536 1.464 -0.566) 2.983 2.909 ( 6.330 3.655 0.737) 7.346 3.166 ( 1.612 0.931 0.306) 1.887 3.223 ( -2.530 -1.461 -2.642) 3.939 3.958 ( 6.848 3.954 1.733) 8.095 4.248 ( 11.451 6.611 0.245) 13.224 4.320 ( 5.562 3.211 -0.220) 6.426 4.573 ( -4.295 -2.480 2.494) 5.551 4.628 ( -7.495 -4.327 2.202) 8.931 5.118 ( -3.844 -2.220 0.707) 4.495 5.126 ( -4.350 -2.512 0.745) 5.078 5.388 ( -3.788 -2.187 -0.427) 4.395 5.652 ( -6.911 -3.990 0.088) 7.981 5.790 ( -4.702 -2.715 5.562) 7.773 6.076 ( 0.337 0.195 -0.442) 0.589 6.081 ( 0.878 0.507 0.423) 1.099 6.169 ( -1.810 -1.045 0.296) 2.111 6.177 ( -1.822 -1.052 0.361) 2.134 6.362 ( 1.567 0.905 0.208) 1.822 6.489 ( 4.210 2.430 0.581) 4.895 6.570 ( 0.266 0.154 -1.457) 1.489 6.582 ( 2.099 1.212 -0.013) 2.424 6.595 ( 0.867 0.501 0.028) 1.002 6.656 ( 0.239 0.138 1.231) 1.262 6.675 ( -0.892 -0.515 -0.996) 1.433======================= Grid point 83 (19/70) =======================q-point: ( 0.12 0.12 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 2.00e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.542 ( 0.753 10.241 6.878) 12.360 0.677 ( 2.803 19.665 0.071) 19.864 1.121 ( 17.642 17.458 3.690) 25.093 1.587 ( -3.245 -3.556 -3.202) 5.781 1.741 ( -1.757 -2.787 2.600) 4.197 1.784 ( 2.915 -4.125 -1.976) 5.424 1.852 ( -0.583 0.533 -1.018) 1.289 2.067 ( -6.861 -7.593 -1.454) 10.336 2.172 ( -0.720 1.084 -7.276) 7.391 2.256 ( 0.353 -1.369 -0.719) 1.586 2.479 ( -1.579 -3.793 4.618) 6.181 2.649 ( -1.504 -3.129 -0.273) 3.482 2.793 ( -4.314 -7.880 0.209) 8.986 3.110 ( -2.552 -2.081 -0.290) 3.305 3.297 ( 3.860 2.494 -1.720) 4.907 3.819 ( -7.840 -6.254 0.911) 10.070 4.035 ( -5.988 -14.406 1.102) 15.640 4.248 ( -3.065 -4.794 0.199) 5.694 4.672 ( 5.571 4.721 1.368) 7.429 4.738 ( 2.788 7.466 4.010) 8.922 5.197 ( 3.338 5.421 0.608) 6.395 5.217 ( 3.816 6.588 0.414) 7.625 5.460 ( 2.670 4.857 -0.442) 5.560 5.742 ( 2.351 4.667 -1.107) 5.342 5.895 ( 3.420 8.505 3.840) 9.938 6.047 ( -1.498 -0.581 -0.387) 1.652 6.087 ( 0.635 0.029 -0.093) 0.643 6.206 ( 1.281 0.788 0.258) 1.526 6.224 ( 3.439 2.734 0.634) 4.439 6.329 ( -1.627 -1.009 0.311) 1.940 6.408 ( -3.101 -5.689 0.759) 6.524 6.541 ( -2.209 -2.408 -0.349) 3.287 6.558 ( -0.352 -1.958 -0.641) 2.090 6.581 ( -0.341 -0.955 -0.445) 1.108 6.637 ( -1.396 -0.152 0.377) 1.454 6.686 ( 0.276 -0.810 -0.318) 0.913======================= Grid point 84 (20/70) =======================q-point: ( 0.25 0.12 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 2.00e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.701 ( 7.324 7.919 0.585) 10.803 0.945 ( 6.619 17.840 -2.880) 19.245 1.427 ( 2.564 -0.193 -0.680) 2.660 1.575 ( 5.210 4.158 -0.007) 6.666 1.658 ( -3.907 -5.202 5.229) 8.347 1.722 ( -3.380 -8.170 -1.321) 8.940 1.829 ( -2.796 0.231 -0.338) 2.826 1.932 ( -1.337 -1.160 -1.038) 2.052 2.144 ( -3.840 2.642 -6.033) 7.623 2.284 ( 2.815 0.144 0.904) 2.960 2.435 ( 1.448 -3.014 3.809) 5.069 2.578 ( -3.033 -5.007 -0.926) 5.926 2.656 ( -2.965 -4.334 1.105) 5.366 3.061 ( -0.786 -1.960 -0.341) 2.139 3.370 ( -0.080 1.958 -0.337) 1.989 3.597 ( -9.469 -3.760 -1.194) 10.258 3.838 ( -2.517 -11.324 2.188) 11.805 4.135 ( -4.823 -3.797 -0.120) 6.139 4.819 ( 6.001 4.132 0.713) 7.320 4.847 ( 2.594 5.250 5.474) 8.016 5.316 ( 4.419 4.799 0.433) 6.538 5.361 ( 4.753 6.848 0.078) 8.337 5.544 ( 2.288 2.566 -0.451) 3.468 5.823 ( 2.797 3.489 -0.505) 4.501 5.988 ( 0.242 2.333 -0.505) 2.400 6.032 ( -0.092 0.709 -0.404) 0.821 6.107 ( -0.696 1.360 -0.420) 1.585 6.214 ( 2.208 -2.245 1.026) 3.312 6.283 ( -2.302 -4.592 -0.035) 5.136 6.321 ( 0.591 4.321 0.990) 4.472 6.350 ( 3.507 2.661 0.754) 4.466 6.466 ( -3.624 -2.276 -0.613) 4.323 6.524 ( -0.558 -3.429 -0.083) 3.475 6.560 ( -1.278 -0.874 -0.550) 1.643 6.614 ( -0.822 -0.529 -0.069) 0.980 6.666 ( -1.191 -1.673 -0.387) 2.090======================= Grid point 85 (21/70) =======================q-point: ( 0.38 0.12 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 2.00e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.926 ( 11.864 5.146 -3.207) 13.324 1.198 ( 4.360 8.512 -1.758) 9.724 1.370 ( -4.769 -4.153 -0.867) 6.383 1.466 ( -1.968 -6.871 2.131) 7.458 1.619 ( -4.253 0.336 2.157) 4.781 1.701 ( 0.125 1.572 0.169) 1.586 1.780 ( -4.329 3.309 2.595) 6.036 1.919 ( -0.816 -0.038 -1.653) 1.844 2.141 ( 0.057 2.929 -4.711) 5.548 2.297 ( -0.460 -0.227 1.509) 1.594 2.459 ( 0.197 -2.539 1.224) 2.825 2.508 ( 4.104 -6.516 0.583) 7.723 2.619 ( 0.560 -1.086 0.600) 1.362 3.043 ( 0.463 -1.619 -0.053) 1.685 3.258 ( -7.194 -0.335 1.676) 7.395 3.571 ( 2.564 3.201 -1.890) 4.515 3.716 ( -2.372 -6.287 1.859) 6.973 4.040 ( -1.362 -3.470 -0.495) 3.760 4.901 ( -0.767 3.083 6.171) 6.940 4.937 ( 3.294 1.826 0.117) 3.768 5.415 ( 2.033 2.927 0.145) 3.566 5.476 ( 1.015 5.147 -0.246) 5.252 5.576 ( 0.702 -0.618 -0.223) 0.962 5.898 ( 2.182 2.562 -0.091) 3.366 5.988 ( -0.100 0.044 -1.407) 1.411 6.030 ( -1.087 -1.995 -0.193) 2.280 6.089 ( -0.852 3.211 -0.456) 3.353 6.190 ( -1.734 -2.888 0.521) 3.409 6.275 ( 2.019 0.122 0.639) 2.122 6.339 ( -1.638 1.700 -0.164) 2.367 6.421 ( 0.984 -0.268 -0.387) 1.091 6.452 ( 2.012 -0.140 -0.824) 2.179 6.488 ( 1.658 -1.189 0.392) 2.078 6.529 ( -0.983 -0.443 -0.508) 1.192 6.593 ( -1.132 -1.816 -0.014) 2.140 6.622 ( -1.620 -0.474 -0.340) 1.722======================= Grid point 86 (22/70) =======================q-point: (-0.50 0.12 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 2.00e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.053 ( -10.337 -11.046 2.456) 15.327 1.181 ( 11.311 2.582 -2.809) 11.937 1.300 ( -5.551 -1.269 -1.716) 5.947 1.504 ( 3.323 2.761 -0.236) 4.327 1.604 ( -0.638 6.677 3.170) 7.419 1.675 ( -3.333 -0.113 0.279) 3.347 1.774 ( 0.184 5.767 0.673) 5.809 1.899 ( -0.737 -1.365 -1.767) 2.351 2.176 ( 0.638 1.968 -3.069) 3.701 2.310 ( 2.022 0.974 1.960) 2.980 2.418 ( -1.856 -8.156 0.590) 8.385 2.509 ( 4.520 -2.004 -0.406) 4.961 2.601 ( -1.778 0.213 0.032) 1.791 3.044 ( 1.668 -1.525 -0.045) 2.260 3.280 ( 4.423 5.537 2.132) 7.400 3.630 ( -3.276 4.373 0.140) 5.465 3.658 ( 6.999 -6.084 0.110) 9.274 4.044 ( 3.876 -0.361 -0.361) 3.909 4.870 ( -4.882 0.847 4.686) 6.820 4.958 ( -1.659 -0.609 1.262) 2.171 5.414 ( -3.646 -0.257 0.129) 3.657 5.471 ( -5.325 1.633 -0.474) 5.590 5.578 ( 0.457 -0.950 -0.112) 1.061 5.897 ( -3.134 -0.520 -0.045) 3.177 6.014 ( 0.954 -0.352 -0.315) 1.065 6.032 ( 3.659 0.479 -0.255) 3.699 6.096 ( -1.379 2.627 -0.353) 2.988 6.169 ( 0.660 -0.096 -0.260) 0.715 6.266 ( -1.035 -1.944 0.313) 2.225 6.348 ( -1.060 2.338 0.236) 2.578 6.423 ( 0.073 -0.696 -0.369) 0.791 6.455 ( 0.285 -1.649 -0.612) 1.782 6.478 ( -1.028 -2.669 0.021) 2.860 6.531 ( 1.037 0.781 -0.400) 1.358 6.595 ( 2.477 0.211 -0.218) 2.496 6.623 ( 1.055 1.010 -0.101) 1.464======================= Grid point 87 (23/70) =======================q-point: (-0.38 0.12 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 2.00e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.776 ( -10.701 -8.740 3.583) 14.273 1.028 ( -15.704 -4.844 0.057) 16.435 1.391 ( -4.880 0.573 -1.045) 5.024 1.505 ( -0.443 3.197 -1.847) 3.718 1.656 ( 3.540 6.266 -2.896) 7.758 1.685 ( 4.530 -1.380 4.514) 6.542 1.872 ( -0.614 -1.751 -1.521) 2.399 1.908 ( 7.843 3.572 0.268) 8.622 2.188 ( -0.706 0.777 -4.101) 4.233 2.282 ( -3.008 -4.056 -0.922) 5.133 2.393 ( 4.459 1.676 3.627) 5.988 2.592 ( 3.120 -0.331 -1.061) 3.312 2.637 ( 7.153 2.050 0.978) 7.505 3.069 ( 2.795 -1.165 -0.100) 3.029 3.344 ( -3.150 2.902 -1.252) 4.463 3.699 ( 7.443 0.442 2.676) 7.922 3.773 ( 12.297 -0.664 -0.379) 12.321 4.139 ( 5.691 2.018 0.012) 6.038 4.774 ( -6.892 0.836 2.805) 7.487 4.876 ( -5.941 -2.203 2.920) 6.977 5.315 ( -6.467 -1.262 0.385) 6.600 5.357 ( -8.163 -0.359 -0.131) 8.172 5.548 ( -3.373 -0.987 -0.323) 3.529 5.825 ( -4.290 -0.846 -0.241) 4.379 6.016 ( -1.208 -1.304 0.197) 1.789 6.044 ( -0.090 -0.607 0.063) 0.617 6.133 ( -5.219 -1.127 -0.164) 5.341 6.162 ( 4.189 1.887 -0.266) 4.603 6.261 ( 1.115 0.802 -0.217) 1.391 6.327 ( -0.961 1.051 1.105) 1.802 6.360 ( -3.491 -2.081 0.802) 4.143 6.476 ( 3.467 1.864 -0.191) 3.941 6.514 ( 3.583 -1.231 -0.460) 3.816 6.560 ( 1.137 0.693 -0.670) 1.490 6.624 ( 1.479 -0.307 0.401) 1.563 6.661 ( 1.748 0.543 -0.582) 1.920======================= Grid point 92 (24/70) =======================q-point: ( 0.25 0.25 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 2.00e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 290Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.889 ( 1.490 10.951 1.111) 11.108 1.212 ( 2.226 4.573 -0.507) 5.111 1.317 ( 0.841 -6.585 -2.246) 7.008 1.500 ( -5.583 -4.742 0.919) 7.382 1.659 ( 0.845 0.529 0.699) 1.217 1.688 ( 2.527 3.979 1.587) 4.973 1.850 ( -1.530 0.130 0.427) 1.594 1.933 ( 4.723 1.622 -2.276) 5.488 2.180 ( -2.702 0.327 -4.742) 5.468 2.300 ( 0.592 2.044 0.848) 2.291 2.349 ( 1.838 -4.871 3.001) 6.010 2.477 ( -4.405 -4.922 0.711) 6.643 2.606 ( 0.057 -0.689 0.080) 0.696 3.028 ( -0.588 -1.187 -0.306) 1.359 3.364 ( -2.242 -2.870 1.288) 3.863 3.533 ( -4.954 -4.978 0.819) 7.070 3.708 ( 2.484 1.038 0.134) 2.696 4.034 ( -3.846 -6.172 -0.056) 7.273 4.897 ( 4.278 3.658 1.260) 5.768 4.939 ( 0.407 3.593 3.950) 5.355 5.412 ( 2.764 4.755 0.385) 5.514 5.492 ( 3.791 6.128 -0.114) 7.207 5.565 ( -0.424 -0.540 -0.199) 0.715 5.891 ( 1.989 3.424 -0.145) 3.963 6.001 ( -1.377 -0.543 -0.738) 1.654 6.032 ( -1.549 -2.187 0.032) 2.681 6.124 ( 0.517 1.672 -0.869) 1.954 6.197 ( -1.160 -3.363 0.119) 3.559 6.224 ( 2.338 2.648 0.786) 3.619 6.389 ( 1.250 2.470 -0.035) 2.768 6.417 ( -3.240 -1.074 -0.297) 3.426 6.427 ( 2.233 1.183 -0.077) 2.528 6.444 ( -0.457 -2.657 -0.104) 2.698 6.540 ( -0.730 -1.066 -0.513) 1.390 6.593 ( -0.960 -1.430 -0.183) 1.732 6.635 ( -0.809 -1.472 -0.490) 1.750======================= Grid point 93 (25/70) =======================q-point: ( 0.38 0.25 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 2.00e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.022 ( 4.285 1.640 0.653) 4.635 1.157 ( -5.667 -1.045 1.066) 5.860 1.279 ( 4.083 -5.688 0.336) 7.010 1.488 ( -0.052 2.152 -2.799) 3.531 1.670 ( -1.859 4.054 1.570) 4.728 1.724 ( -0.140 -0.148 1.044) 1.064 1.836 ( -0.302 0.943 1.120) 1.495 1.979 ( -6.003 7.565 -2.972) 10.105 2.158 ( 2.829 -2.484 -4.309) 5.722 2.300 ( -0.343 0.774 2.015) 2.186 2.355 ( 1.051 -5.888 1.480) 6.161 2.411 ( 2.555 -2.654 1.496) 3.976 2.604 ( 0.375 -0.483 -1.048) 1.214 3.019 ( 0.271 -0.646 -0.160) 0.719 3.308 ( -2.351 5.115 2.389) 6.115 3.475 ( 5.092 -8.764 1.655) 10.270 3.768 ( -4.455 7.006 -0.523) 8.319 3.946 ( 3.548 -5.806 -0.336) 6.812 4.947 ( -2.237 1.507 2.965) 4.008 4.966 ( 0.722 0.866 1.775) 2.103 5.473 ( -1.632 2.801 0.291) 3.255 5.544 ( 1.341 -2.137 0.129) 2.526 5.562 ( -1.844 2.900 -0.113) 3.439 5.939 ( -0.879 1.335 -0.330) 1.632 5.980 ( 1.074 -0.665 -0.242) 1.286 5.991 ( 0.712 -1.471 -0.444) 1.693 6.150 ( -0.305 -0.920 -0.182) 0.987 6.173 ( -1.664 4.707 -0.005) 4.993 6.263 ( 0.310 -2.317 0.360) 2.366 6.361 ( 1.122 0.658 -0.379) 1.355 6.404 ( 0.075 -1.252 0.056) 1.256 6.426 ( -0.773 0.093 -0.308) 0.837 6.466 ( 1.560 -1.843 -0.402) 2.448 6.542 ( -0.748 0.929 -0.896) 1.491 6.568 ( 0.452 -0.534 -0.265) 0.748 6.617 ( 0.125 -0.212 -0.296) 0.384======================= Grid point 146 (26/70) =======================q-point: ( 0.00 0.00 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 2.00e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 70Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.554 ( -0.000 0.000 13.061) 13.061 0.554 ( 0.000 -0.000 13.061) 13.061 0.794 ( 0.000 -0.000 16.252) 16.252 1.655 ( 0.000 0.000 -3.901) 3.901 1.655 ( 0.000 -0.000 -3.901) 3.901 1.837 ( 0.000 0.000 -14.204) 14.204 1.837 ( 0.000 0.000 -0.065) 0.065 1.837 ( 0.000 -0.000 -0.065) 0.065 2.254 ( 0.000 0.000 -2.440) 2.440 2.254 ( 0.000 -0.000 -2.440) 2.440 2.619 ( 0.000 -0.000 -1.062) 1.062 2.700 ( 0.000 0.000 -1.364) 1.364 3.023 ( 0.000 -0.000 0.429) 0.429 3.174 ( -0.000 0.000 0.107) 0.107 3.174 ( 0.000 -0.000 0.107) 0.107 4.038 ( 0.000 -0.000 -1.430) 1.430 4.399 ( 0.000 0.000 -1.255) 1.255 4.399 ( 0.000 -0.000 -1.255) 1.255 4.559 ( 0.000 0.000 3.550) 3.550 4.559 ( 0.000 -0.000 3.550) 3.550 5.098 ( -0.000 0.000 1.378) 1.378 5.098 ( 0.000 -0.000 1.378) 1.378 5.332 ( 0.000 0.000 -0.656) 0.656 5.579 ( 0.000 0.000 -0.293) 0.293 5.919 ( 0.000 0.000 11.550) 11.550 6.091 ( 0.000 0.000 0.231) 0.231 6.091 ( 0.000 -0.000 0.231) 0.231 6.158 ( -0.000 0.000 0.559) 0.559 6.158 ( 0.000 0.000 0.559) 0.559 6.384 ( 0.000 0.000 0.034) 0.034 6.531 ( 0.000 0.000 -2.399) 2.399 6.551 ( 0.000 -0.000 0.544) 0.544 6.609 ( -0.000 0.000 0.126) 0.126 6.609 ( 0.000 -0.000 0.126) 0.126 6.678 ( 0.000 0.000 1.403) 1.403 6.678 ( 0.000 -0.000 1.403) 1.403======================= Grid point 147 (27/70) =======================q-point: ( 0.12 0.00 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 2.00e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 164Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.562 ( 3.854 2.225 12.663) 13.422 0.624 ( 1.113 0.643 10.144) 10.225 0.975 ( 15.086 8.710 8.255) 19.277 1.575 ( -3.306 -1.908 -3.041) 4.880 1.718 ( 2.559 1.477 -4.476) 5.363 1.829 ( 0.386 0.223 -1.565) 1.627 1.834 ( -0.497 -0.287 0.685) 0.894 1.896 ( 3.134 1.809 -10.663) 11.260 2.156 ( -6.792 -3.921 -2.328) 8.181 2.265 ( -0.307 -0.177 -1.900) 1.933 2.580 ( -2.847 -1.644 -0.232) 3.296 2.679 ( -1.646 -0.950 -0.958) 2.128 2.933 ( -6.877 -3.970 0.490) 7.956 3.133 ( -2.235 -1.290 0.183) 2.587 3.232 ( 3.178 1.835 -0.717) 3.739 3.945 ( -7.876 -4.547 0.113) 9.095 4.268 ( -8.626 -4.980 0.142) 9.962 4.306 ( -6.059 -3.498 -0.731) 7.035 4.633 ( 5.655 3.265 2.330) 6.933 4.701 ( 8.481 4.897 4.369) 10.723 5.142 ( 3.918 2.262 1.171) 4.674 5.145 ( 3.843 2.219 1.261) 4.613 5.376 ( 3.672 2.120 -0.679) 4.294 5.631 ( 4.007 2.314 -1.351) 4.820 5.947 ( 2.102 1.213 9.442) 9.749 6.059 ( -1.877 -1.084 0.046) 2.168 6.094 ( -0.293 -0.169 0.226) 0.408 6.189 ( 2.256 1.302 0.721) 2.703 6.192 ( 3.225 1.862 0.633) 3.778 6.362 ( -1.941 -1.121 0.148) 2.246 6.505 ( -3.790 -2.188 0.687) 4.430 6.531 ( -0.116 -0.067 -2.143) 2.148 6.583 ( -2.161 -1.248 0.008) 2.495 6.599 ( -0.820 -0.474 -0.006) 0.947 6.654 ( -1.349 -0.779 1.052) 1.880 6.697 ( 0.489 0.282 0.882) 1.047======================= Grid point 148 (28/70) =======================q-point: ( 0.25 0.00 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 2.00e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 165Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.648 ( 2.154 1.244 4.332) 4.996 0.711 ( 9.176 5.297 7.266) 12.847 1.316 ( 12.502 7.218 -1.169) 14.483 1.538 ( 0.490 0.283 -0.399) 0.692 1.739 ( -1.420 -0.820 -2.401) 2.907 1.826 ( 0.078 0.045 -0.448) 0.457 1.835 ( -0.206 -0.119 0.870) 0.902 1.937 ( 0.041 0.024 -8.856) 8.856 1.975 ( -8.711 -5.029 -1.285) 10.141 2.280 ( 2.323 1.341 -1.252) 2.960 2.522 ( -1.724 -0.996 1.212) 2.331 2.641 ( -1.512 -0.873 -0.024) 1.746 2.754 ( -8.216 -4.744 0.404) 9.496 3.089 ( -1.535 -0.886 0.264) 1.792 3.303 ( 3.045 1.758 -1.550) 3.843 3.717 ( -11.858 -6.846 1.802) 13.810 4.063 ( -9.144 -5.279 1.277) 10.636 4.172 ( -5.654 -3.264 -0.967) 6.600 4.768 ( 6.204 3.582 1.343) 7.288 4.892 ( 8.111 4.683 7.282) 11.864 5.254 ( 5.537 3.197 0.909) 6.458 5.257 ( 5.919 3.417 0.365) 6.844 5.475 ( 4.649 2.684 -0.669) 5.409 5.732 ( 4.715 2.722 -1.789) 5.731 5.981 ( 0.205 0.119 3.145) 3.154 6.021 ( -1.095 -0.632 -0.222) 1.283 6.098 ( 0.824 0.476 1.154) 1.496 6.251 ( 3.044 1.758 0.944) 3.640 6.281 ( 3.914 2.260 -0.016) 4.519 6.306 ( -2.505 -1.446 0.499) 2.935 6.402 ( -4.704 -2.716 1.278) 5.580 6.495 ( -3.572 -2.062 -0.697) 4.183 6.543 ( -0.896 -0.518 -1.023) 1.455 6.575 ( -1.189 -0.687 -0.193) 1.387 6.622 ( -1.306 -0.754 0.366) 1.552 6.687 ( -1.381 -0.798 0.112) 1.599======================= Grid point 149 (29/70) =======================q-point: ( 0.38 0.00 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 2.00e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 164Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.752 ( 7.532 4.349 -3.117) 9.239 0.956 ( 12.392 7.154 2.710) 14.563 1.417 ( -3.138 -1.812 -1.103) 3.788 1.595 ( 2.248 1.298 -1.556) 3.026 1.676 ( -3.439 -1.986 0.165) 3.975 1.746 ( -8.174 -4.719 1.612) 9.575 1.820 ( -0.831 -0.480 1.819) 2.057 1.866 ( -0.120 -0.069 -3.480) 3.483 1.959 ( 3.640 2.101 -5.061) 6.578 2.319 ( 0.112 0.065 -1.146) 1.153 2.498 ( -2.358 -1.362 1.148) 2.955 2.617 ( -0.744 -0.430 0.977) 1.301 2.647 ( 0.561 0.324 1.039) 1.224 3.068 ( -0.353 -0.204 0.334) 0.527 3.328 ( -3.084 -1.781 0.598) 3.611 3.493 ( -4.520 -2.609 0.271) 5.226 3.878 ( -7.119 -4.110 1.331) 8.327 4.067 ( -3.517 -2.031 -1.090) 4.205 4.895 ( 4.809 2.777 0.486) 5.574 5.037 ( 4.221 2.437 10.302) 11.397 5.370 ( 4.323 2.496 0.386) 5.006 5.380 ( 4.457 2.573 -0.841) 5.215 5.557 ( 2.349 1.356 -0.491) 2.757 5.836 ( 4.619 2.667 -0.911) 5.411 5.964 ( -0.984 -0.568 -0.372) 1.196 6.024 ( 1.388 0.802 -0.337) 1.638 6.086 ( -2.715 -1.567 0.794) 3.234 6.259 ( -3.135 -1.810 0.620) 3.673 6.298 ( 0.532 0.307 0.170) 0.637 6.304 ( 0.658 0.380 0.937) 1.206 6.397 ( 3.199 1.847 -1.221) 3.891 6.420 ( -1.731 -0.999 -0.714) 2.122 6.513 ( -1.960 -1.131 -0.298) 2.283 6.550 ( -0.916 -0.529 0.083) 1.061 6.605 ( -0.215 -0.124 -0.365) 0.441 6.639 ( -2.782 -1.606 -0.255) 3.222======================= Grid point 150 (30/70) =======================q-point: (-0.50 0.00 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 2.00e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 165Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.978 ( 12.103 6.988 -5.999) 15.209 1.229 ( 10.191 5.884 0.779) 11.794 1.239 ( -11.070 -6.391 -1.735) 12.899 1.521 ( -8.527 -4.923 2.601) 10.183 1.621 ( -0.341 -0.197 2.294) 2.328 1.672 ( 1.627 0.940 -0.371) 1.915 1.769 ( -3.136 -1.811 0.143) 3.624 1.868 ( -0.107 -0.062 -2.685) 2.687 2.079 ( 5.135 2.965 -1.325) 6.076 2.317 ( 0.858 0.495 -0.711) 1.219 2.463 ( 0.871 0.503 -0.696) 1.223 2.603 ( -0.435 -0.251 1.625) 1.701 2.615 ( -6.981 -4.031 0.569) 8.082 3.070 ( 0.504 0.291 0.337) 0.673 3.269 ( 1.238 0.715 3.158) 3.467 3.505 ( 3.177 1.834 -2.503) 4.441 3.768 ( -2.125 -1.227 1.460) 2.855 4.028 ( 0.186 0.107 -1.031) 1.053 4.965 ( 1.142 0.659 0.199) 1.333 5.060 ( -2.155 -1.244 11.124) 11.399 5.422 ( -0.147 -0.085 0.039) 0.174 5.432 ( -0.156 -0.090 -0.848) 0.867 5.584 ( 0.341 0.197 -0.271) 0.478 5.905 ( -0.217 -0.125 -0.008) 0.250 5.986 ( 4.396 2.538 -0.402) 5.092 6.020 ( -1.965 -1.134 -0.109) 2.271 6.058 ( 0.625 0.361 -0.298) 0.781 6.193 ( -2.133 -1.231 0.418) 2.498 6.285 ( -0.387 -0.223 0.396) 0.597 6.327 ( 0.658 0.380 -0.014) 0.760 6.426 ( 0.043 0.025 -0.435) 0.438 6.441 ( 0.194 0.112 -3.960) 3.967 6.477 ( 0.045 0.026 -0.188) 0.195 6.540 ( -0.530 -0.306 0.654) 0.896 6.588 ( -0.382 -0.220 0.186) 0.478 6.610 ( 0.700 0.404 -0.179) 0.828======================= Grid point 152 (31/70) =======================q-point: (-0.38 0.00 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 2.00e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 164Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.972 ( -11.400 -6.582 0.281) 13.167 1.196 ( -10.645 -6.146 2.778) 12.601 1.266 ( 11.942 6.895 -6.429) 15.215 1.505 ( 4.166 2.405 -0.600) 4.848 1.508 ( -8.984 -5.187 1.956) 10.557 1.757 ( 1.649 0.952 1.900) 2.690 1.792 ( 7.535 4.350 -1.166) 8.778 1.870 ( 1.772 1.023 -0.973) 2.266 2.123 ( -1.230 -0.710 -2.000) 2.453 2.376 ( -1.761 -1.017 2.834) 3.488 2.401 ( -3.994 -2.306 -2.543) 5.267 2.548 ( 6.413 3.702 -1.934) 7.653 2.603 ( 0.547 0.316 1.425) 1.559 3.090 ( 1.319 0.762 0.293) 1.551 3.284 ( -1.373 -0.793 -0.870) 1.808 3.662 ( 10.503 6.064 1.749) 12.253 3.788 ( 3.704 2.138 0.506) 4.307 4.074 ( 3.784 2.185 -0.905) 4.463 4.941 ( -3.214 -1.856 0.669) 3.771 4.959 ( -6.304 -3.640 9.940) 12.321 5.364 ( -4.512 -2.605 0.361) 5.223 5.374 ( -4.492 -2.593 -0.116) 5.188 5.566 ( -2.309 -1.333 -0.436) 2.702 5.852 ( -3.853 -2.225 -0.089) 4.450 6.009 ( 0.622 0.359 -0.950) 1.192 6.051 ( -0.314 -0.181 -0.214) 0.421 6.110 ( 5.458 3.151 0.324) 6.311 6.157 ( -1.971 -1.138 -0.061) 2.276 6.284 ( -1.165 -0.673 0.855) 1.594 6.327 ( 0.444 0.256 0.831) 0.977 6.405 ( -2.653 -1.531 -0.695) 3.141 6.433 ( 2.253 1.301 -0.528) 2.655 6.506 ( 1.380 0.797 -1.077) 1.923 6.539 ( 0.979 0.565 0.060) 1.132 6.621 ( 2.096 1.210 -0.890) 2.579 6.635 ( 1.444 0.834 0.465) 1.731======================= Grid point 153 (32/70) =======================q-point: (-0.25 0.00 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 2.00e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 165Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.747 ( -8.473 -4.892 3.311) 10.329 0.936 ( -11.764 -6.792 4.176) 14.211 1.218 ( -13.725 -7.924 5.742) 16.856 1.527 ( 8.051 4.648 -6.482) 11.334 1.568 ( 1.816 1.049 -1.535) 2.599 1.802 ( 1.956 1.129 1.874) 2.935 1.834 ( -0.194 -0.112 -1.564) 1.580 2.052 ( -4.881 -2.818 -5.760) 8.059 2.055 ( 9.788 5.651 -0.531) 11.315 2.215 ( -4.122 -2.380 -1.928) 5.136 2.494 ( 4.415 2.549 0.090) 5.099 2.632 ( 1.952 1.127 0.299) 2.274 2.727 ( 9.006 5.200 -0.922) 10.440 3.129 ( 2.060 1.189 0.292) 2.396 3.239 ( -2.089 -1.206 -1.069) 2.639 3.845 ( 5.620 3.245 1.452) 6.650 3.982 ( 12.626 7.290 0.630) 14.593 4.183 ( 5.621 3.245 -0.780) 6.537 4.803 ( -7.249 -4.185 7.593) 11.301 4.832 ( -6.240 -3.603 1.638) 7.389 5.246 ( -5.572 -3.217 0.869) 6.493 5.257 ( -5.541 -3.199 0.538) 6.421 5.481 ( -4.901 -2.829 -0.624) 5.693 5.749 ( -5.175 -2.988 -1.364) 6.129 6.016 ( -0.908 -0.524 1.097) 1.517 6.062 ( 1.107 0.639 -0.026) 1.278 6.086 ( -3.092 -1.785 2.483) 4.349 6.197 ( 1.650 0.953 0.382) 1.944 6.233 ( -2.752 -1.589 0.819) 3.282 6.347 ( -0.140 -0.081 0.246) 0.295 6.401 ( 4.054 2.341 1.526) 4.924 6.511 ( 3.836 2.215 -0.299) 4.440 6.526 ( 0.511 0.295 -1.773) 1.869 6.569 ( 1.454 0.840 0.007) 1.679 6.659 ( 1.151 0.665 -0.715) 1.509 6.667 ( 1.227 0.709 1.028) 1.750======================= Grid point 154 (33/70) =======================q-point: (-0.12 0.00 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 2.00e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 164Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.593 ( -5.450 -3.146 9.012) 10.991 0.697 ( -9.156 -5.286 8.119) 13.330 0.921 ( -10.850 -6.265 12.811) 17.919 1.605 ( 1.815 1.048 -2.720) 3.434 1.650 ( 3.046 1.759 -6.463) 7.359 1.829 ( 0.250 0.144 0.160) 0.330 1.833 ( 0.122 0.070 -0.810) 0.822 1.923 ( -5.742 -3.315 -9.479) 11.567 2.205 ( 2.038 1.177 -2.854) 3.699 2.220 ( 4.624 2.670 -1.612) 5.577 2.579 ( 3.102 1.791 -0.473) 3.613 2.678 ( 1.837 1.061 -0.903) 2.305 2.921 ( 7.698 4.444 0.215) 8.892 3.171 ( 1.296 0.749 0.198) 1.510 3.195 ( -1.879 -1.085 -0.463) 2.218 3.967 ( 5.187 2.995 -0.133) 5.991 4.250 ( 10.527 6.078 -0.057) 12.156 4.311 ( 5.588 3.226 -0.670) 6.487 4.649 ( -6.347 -3.665 4.512) 8.607 4.679 ( -7.059 -4.076 2.609) 8.559 5.138 ( -3.624 -2.092 1.241) 4.365 5.147 ( -3.953 -2.283 1.185) 4.716 5.377 ( -3.798 -2.193 -0.668) 4.436 5.635 ( -4.494 -2.594 -1.412) 5.378 5.954 ( -2.979 -1.720 9.432) 10.040 6.072 ( 0.723 0.417 0.250) 0.871 6.087 ( 0.914 0.528 0.153) 1.067 6.179 ( -1.915 -1.106 0.645) 2.303 6.187 ( -1.649 -0.952 0.554) 1.983 6.366 ( 1.340 0.774 0.153) 1.555 6.503 ( 3.983 2.299 0.765) 4.662 6.531 ( 0.014 0.008 -2.222) 2.222 6.582 ( 2.320 1.339 -0.032) 2.679 6.597 ( 0.963 0.556 0.125) 1.119 6.672 ( 0.107 0.062 0.453) 0.469 6.684 ( 0.235 0.136 1.380) 1.406======================= Grid point 156 (34/70) =======================q-point: ( 0.12 0.12 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 2.00e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.671 ( 0.494 6.319 5.281) 8.250 0.758 ( -2.321 13.957 8.026) 16.267 1.194 ( 12.216 12.796 3.077) 17.956 1.533 ( -1.884 -3.133 -2.183) 4.258 1.683 ( 4.707 -4.302 -5.335) 8.315 1.809 ( -1.200 -1.837 1.293) 2.547 1.839 ( 0.583 0.254 -0.151) 0.654 1.976 ( -2.170 3.804 -7.181) 8.411 2.075 ( -6.080 -3.519 -1.938) 7.287 2.233 ( 2.679 -1.700 -1.937) 3.718 2.526 ( -1.368 -3.718 0.368) 3.979 2.644 ( -1.202 -2.602 -0.174) 2.871 2.797 ( -3.827 -8.662 0.049) 9.470 3.109 ( -2.904 -1.826 0.307) 3.444 3.267 ( 3.890 2.200 -1.175) 4.621 3.837 ( -8.401 -5.770 1.059) 10.246 4.056 ( -4.802 -13.729 0.806) 14.567 4.245 ( -2.932 -4.755 -0.540) 5.612 4.720 ( 2.704 5.893 2.966) 7.130 4.836 ( 6.143 7.626 5.288) 11.129 5.214 ( 3.186 5.137 0.941) 6.117 5.230 ( 3.556 5.965 0.803) 6.991 5.449 ( 2.619 4.910 -0.676) 5.605 5.711 ( 2.345 5.310 -1.791) 6.075 5.992 ( -0.031 2.583 4.518) 5.204 6.042 ( -1.770 -0.449 0.103) 1.829 6.091 ( 0.932 0.494 1.000) 1.453 6.215 ( 1.744 0.405 0.648) 1.904 6.237 ( 3.391 2.347 0.549) 4.161 6.337 ( -1.649 -0.615 0.329) 1.790 6.428 ( -2.767 -5.039 1.214) 5.875 6.524 ( -1.352 -0.966 -1.430) 2.192 6.543 ( -0.692 -2.663 -0.515) 2.799 6.575 ( -0.701 -1.666 -0.129) 1.812 6.644 ( -1.869 -0.603 0.319) 1.989 6.688 ( 0.107 -1.169 0.454) 1.259======================= Grid point 157 (35/70) =======================q-point: ( 0.25 0.12 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 2.00e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.730 ( 0.717 7.199 1.928) 7.488 0.935 ( 4.801 15.689 2.694) 16.627 1.410 ( 2.195 -0.148 -0.934) 2.390 1.556 ( 6.464 3.205 -1.911) 7.464 1.661 ( -1.309 -9.006 -4.222) 10.032 1.746 ( -3.265 -3.337 2.820) 5.454 1.849 ( -0.250 0.506 1.417) 1.525 1.894 ( -3.085 -0.896 -2.095) 3.835 2.024 ( -3.594 5.111 -5.090) 8.059 2.286 ( 3.769 -0.409 -1.971) 4.273 2.490 ( 1.564 -2.554 1.784) 3.486 2.573 ( -2.771 -6.018 0.636) 6.656 2.675 ( -2.590 -2.800 0.762) 3.890 3.058 ( -0.638 -2.149 0.154) 2.247 3.353 ( 2.033 3.447 -1.265) 4.197 3.602 ( -11.251 -4.505 1.828) 12.256 3.875 ( -2.371 -11.130 1.363) 11.461 4.127 ( -5.546 -3.567 -0.711) 6.633 4.840 ( 5.030 4.272 1.526) 6.774 4.993 ( 4.781 4.826 8.079) 10.556 5.327 ( 4.049 4.684 0.504) 6.212 5.362 ( 4.290 6.580 0.092) 7.855 5.533 ( 2.385 2.730 -0.584) 3.672 5.804 ( 3.099 4.384 -1.234) 5.508 5.985 ( -1.744 0.059 0.004) 1.745 6.026 ( -0.196 1.139 -0.212) 1.175 6.110 ( -1.008 0.188 0.911) 1.372 6.235 ( 2.338 -1.685 1.008) 3.053 6.281 ( -0.658 -3.489 -0.127) 3.553 6.335 ( -0.033 3.355 0.475) 3.389 6.370 ( 1.377 1.073 0.788) 1.916 6.452 ( -3.884 -2.374 -0.651) 4.599 6.518 ( -0.257 -2.670 -0.487) 2.726 6.550 ( -0.793 -1.390 -0.434) 1.658 6.610 ( -1.025 -0.808 -0.281) 1.335 6.660 ( -1.613 -1.898 -0.167) 2.497======================= Grid point 158 (36/70) =======================q-point: ( 0.38 0.12 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 2.00e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.868 ( 7.349 7.892 -2.261) 11.019 1.179 ( 6.261 11.924 0.510) 13.477 1.346 ( -7.040 -4.547 -1.422) 8.501 1.514 ( 0.992 -10.442 1.676) 10.622 1.652 ( -4.115 0.399 1.342) 4.347 1.683 ( 0.706 2.480 -1.870) 3.185 1.823 ( -3.993 0.277 0.816) 4.085 1.869 ( -0.593 0.425 -2.810) 2.903 2.059 ( 1.881 5.075 -2.634) 6.019 2.311 ( 0.424 -0.399 -1.400) 1.516 2.474 ( -2.025 -0.753 1.085) 2.417 2.531 ( 4.384 -7.093 1.292) 8.438 2.632 ( -0.230 -3.138 0.692) 3.222 3.042 ( 0.756 -2.034 -0.034) 2.170 3.315 ( -5.473 1.059 3.521) 6.594 3.529 ( 0.810 4.996 -1.850) 5.389 3.752 ( -1.953 -7.020 1.591) 7.458 4.024 ( -1.670 -3.402 -1.120) 3.952 4.946 ( 2.797 2.621 0.748) 3.905 5.068 ( 0.788 0.494 9.606) 9.651 5.417 ( 1.529 3.118 0.031) 3.473 5.468 ( 0.469 5.417 -0.397) 5.451 5.572 ( 0.937 -0.053 -0.070) 0.941 5.893 ( 2.778 2.799 -0.370) 3.960 5.962 ( -0.087 0.369 -0.902) 0.978 6.028 ( -1.261 -1.973 0.034) 2.342 6.085 ( -0.773 3.213 0.127) 3.307 6.200 ( -1.912 -3.598 0.485) 4.103 6.288 ( 1.844 0.155 0.497) 1.916 6.337 ( -2.300 1.105 0.034) 2.552 6.410 ( 1.624 -0.407 -1.156) 2.034 6.419 ( 0.873 0.121 -2.078) 2.257 6.491 ( -0.199 -1.031 -0.062) 1.052 6.523 ( 0.059 -1.646 0.037) 1.648 6.592 ( -0.669 -1.675 -0.189) 1.813 6.614 ( -1.094 -0.437 -0.419) 1.251======================= Grid point 159 (37/70) =======================q-point: (-0.50 0.12 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 2.00e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.084 ( -10.494 -8.949 0.425) 13.798 1.113 ( 11.961 7.505 -3.375) 14.518 1.296 ( -6.169 -2.368 1.041) 6.689 1.500 ( 2.675 1.053 0.376) 2.899 1.636 ( -1.896 6.051 -0.701) 6.380 1.677 ( -1.270 -1.482 -0.305) 1.976 1.782 ( 0.500 3.446 0.377) 3.503 1.865 ( -0.250 -0.170 -1.523) 1.552 2.128 ( 0.927 1.144 -1.154) 1.871 2.340 ( 3.177 1.915 0.057) 3.710 2.429 ( -3.736 -10.863 0.151) 11.489 2.491 ( 2.215 1.237 -0.621) 2.612 2.614 ( 0.346 -0.074 1.152) 1.206 3.042 ( 1.928 -2.111 -0.098) 2.861 3.326 ( 0.587 4.570 2.119) 5.071 3.602 ( 2.463 5.526 -1.485) 6.229 3.694 ( 3.120 -5.347 2.266) 6.593 4.028 ( 4.059 -0.080 -1.128) 4.213 4.956 ( -2.680 -1.595 1.740) 3.572 5.044 ( -3.133 0.126 8.558) 9.114 5.418 ( -3.521 0.309 0.236) 3.543 5.461 ( -5.367 2.034 -0.344) 5.749 5.576 ( -0.007 -0.902 -0.072) 0.905 5.896 ( -2.927 -0.621 -0.051) 2.992 6.001 ( 0.582 -0.466 -0.686) 1.013 6.029 ( 4.441 0.981 -0.057) 4.549 6.091 ( -1.655 2.289 -0.094) 2.826 6.166 ( 0.029 -0.424 -0.104) 0.437 6.276 ( -0.477 -1.556 0.635) 1.747 6.352 ( -0.463 2.478 0.146) 2.525 6.408 ( 0.174 -1.058 -1.445) 1.800 6.432 ( 0.569 -0.544 -1.560) 1.747 6.478 ( 0.136 -1.674 -0.038) 1.680 6.524 ( 1.029 -0.143 -0.161) 1.051 6.586 ( 1.984 -0.162 -0.448) 2.041 6.621 ( 1.226 0.523 -0.106) 1.338======================= Grid point 160 (38/70) =======================q-point: (-0.38 0.12 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 2.00e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.838 ( -8.818 -6.972 2.245) 11.463 1.055 ( -13.063 -7.804 3.151) 15.539 1.360 ( 5.097 3.327 -2.104) 6.441 1.474 ( -7.666 2.173 -1.589) 8.125 1.596 ( 1.210 4.607 -2.844) 5.548 1.760 ( 4.017 -0.024 2.192) 4.576 1.846 ( -0.666 0.969 -0.564) 1.304 1.909 ( 8.007 1.515 -0.333) 8.156 2.101 ( -2.825 -1.846 -3.791) 5.076 2.267 ( -4.455 -3.995 -1.390) 6.143 2.439 ( 4.677 2.536 0.879) 5.392 2.575 ( 5.575 -0.055 -0.383) 5.589 2.654 ( 3.667 3.002 0.600) 4.777 3.068 ( 3.203 -1.601 0.133) 3.583 3.319 ( -4.888 2.943 -1.151) 5.820 3.740 ( 7.688 -5.182 1.529) 9.397 3.785 ( 12.452 4.909 1.374) 13.455 4.131 ( 5.817 2.616 -0.812) 6.430 4.849 ( -5.912 -3.523 3.455) 7.701 4.967 ( -7.114 1.188 6.325) 9.593 5.326 ( -6.244 -1.015 0.614) 6.356 5.356 ( -7.625 0.035 0.143) 7.626 5.538 ( -3.553 -1.142 -0.555) 3.773 5.815 ( -5.109 -1.449 -0.715) 5.359 6.011 ( 0.667 -0.619 -0.580) 1.079 6.043 ( -0.071 -0.827 -0.157) 0.844 6.128 ( -0.859 -1.164 0.360) 1.490 6.175 ( 1.657 3.241 0.944) 3.760 6.265 ( 0.225 -0.231 0.576) 0.660 6.347 ( -0.505 0.753 0.684) 1.136 6.376 ( -1.786 -1.292 0.665) 2.302 6.468 ( 3.532 1.823 -0.471) 4.002 6.502 ( 2.836 -0.875 -0.741) 3.059 6.547 ( 1.279 0.325 -0.573) 1.438 6.622 ( 2.241 -0.608 -0.512) 2.378 6.656 ( 1.825 0.799 0.099) 1.995======================= Grid point 165 (39/70) =======================q-point: ( 0.25 0.25 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 2.00e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 290Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.917 ( -1.237 11.654 1.400) 11.803 1.213 ( 2.825 8.549 1.087) 9.069 1.297 ( 4.026 -7.852 -0.014) 8.824 1.475 ( -6.520 -6.973 -2.796) 9.947 1.656 ( 2.655 4.659 -1.639) 5.608 1.722 ( 0.007 0.195 1.151) 1.167 1.855 ( -0.388 -0.239 -0.248) 0.519 1.891 ( 3.758 0.245 -0.961) 3.887 2.098 ( -3.189 1.847 -2.958) 4.725 2.293 ( 0.471 2.176 -2.100) 3.060 2.394 ( 1.613 -6.043 1.351) 6.399 2.500 ( -1.876 -1.850 1.496) 3.030 2.615 ( -1.473 -3.250 0.827) 3.663 3.022 ( -0.559 -1.303 -0.279) 1.445 3.397 ( 0.274 -0.038 1.653) 1.676 3.555 ( -5.514 -1.576 1.421) 5.908 3.714 ( 1.746 -2.773 0.505) 3.316 4.024 ( -4.115 -6.560 -1.047) 7.814 4.933 ( 2.629 4.952 2.177) 6.015 5.055 ( 1.556 1.286 7.073) 7.356 5.423 ( 2.739 4.837 0.667) 5.599 5.490 ( 3.952 6.012 -0.089) 7.195 5.562 ( -0.088 0.110 -0.060) 0.153 5.886 ( 1.821 3.682 -0.416) 4.129 5.983 ( -1.821 -0.253 -0.920) 2.056 6.033 ( -1.719 -2.480 0.065) 3.018 6.109 ( 1.111 1.910 -0.411) 2.247 6.201 ( -0.306 -3.263 0.275) 3.289 6.242 ( 1.424 1.712 0.875) 2.393 6.385 ( 1.237 1.351 -0.518) 1.903 6.406 ( -2.942 -1.920 -0.841) 3.612 6.421 ( -0.561 3.078 -0.521) 3.172 6.443 ( 0.848 -4.318 0.025) 4.401 6.528 ( -0.730 -0.902 -0.532) 1.277 6.584 ( -0.809 -1.783 -0.685) 2.075 6.625 ( -1.100 -1.432 -0.386) 1.847======================= Grid point 166 (40/70) =======================q-point: ( 0.38 0.25 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 2.00e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.043 ( 3.762 8.009 1.298) 8.943 1.184 ( -8.389 -4.706 1.237) 9.698 1.299 ( 5.245 -5.265 1.560) 7.594 1.415 ( 1.469 0.874 -3.991) 4.342 1.698 ( -2.104 2.644 0.794) 3.471 1.729 ( 0.465 1.104 -1.131) 1.648 1.847 ( -0.870 1.028 -0.112) 1.352 1.915 ( -5.836 6.606 -2.425) 9.142 2.090 ( 3.615 -2.797 -1.733) 4.889 2.319 ( 1.093 1.413 -0.836) 1.973 2.371 ( -0.165 -6.927 0.124) 6.930 2.460 ( 1.382 -1.027 3.015) 3.472 2.581 ( 0.842 -1.308 -1.046) 1.874 3.012 ( 0.316 -0.788 -0.494) 0.982 3.376 ( -2.309 4.851 3.990) 6.692 3.520 ( 4.277 -6.507 2.592) 8.207 3.747 ( -4.475 6.373 -1.357) 7.905 3.928 ( 3.687 -5.922 -1.403) 7.116 4.997 ( -1.250 2.474 2.408) 3.671 5.056 ( 0.470 -1.418 6.143) 6.322 5.483 ( -1.789 3.171 0.655) 3.699 5.552 ( 1.115 -1.772 0.719) 2.213 5.560 ( -2.097 3.141 -0.055) 3.777 5.929 ( -0.524 0.781 -0.656) 1.146 5.973 ( 1.862 0.427 -0.410) 1.954 5.984 ( -0.134 -1.921 -0.200) 1.936 6.146 ( -0.451 -1.358 -0.189) 1.443 6.175 ( -1.657 5.087 0.188) 5.353 6.270 ( 0.117 -2.679 0.202) 2.689 6.355 ( 1.681 0.188 -0.275) 1.714 6.397 ( -0.226 0.771 -0.871) 1.185 6.415 ( -1.127 -0.514 -0.739) 1.442 6.454 ( 1.748 -2.491 -0.743) 3.133 6.522 ( -0.561 1.170 -0.840) 1.545 6.559 ( 0.590 -1.441 -0.567) 1.658 6.609 ( 0.254 -0.182 -0.432) 0.533======================= Grid point 219 (41/70) =======================q-point: ( 0.00 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 2.00e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 70Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.796 ( 0.000 0.000 10.330) 10.330 0.796 ( 0.000 -0.000 10.330) 10.330 1.070 ( 0.000 -0.000 10.510) 10.510 1.571 ( 0.000 0.000 -4.079) 4.079 1.571 ( 0.000 -0.000 -4.079) 4.079 1.602 ( 0.000 0.000 -8.352) 8.352 1.821 ( 0.000 0.000 -1.479) 1.479 1.821 ( 0.000 -0.000 -1.479) 1.479 2.203 ( 0.000 0.000 -2.304) 2.304 2.203 ( 0.000 -0.000 -2.304) 2.304 2.575 ( 0.000 -0.000 -2.611) 2.611 2.672 ( 0.000 0.000 -1.239) 1.239 3.001 ( 0.000 -0.000 -2.252) 2.252 3.183 ( 0.000 0.000 0.748) 0.748 3.183 ( 0.000 -0.000 0.748) 0.748 4.022 ( 0.000 -0.000 -0.276) 0.276 4.375 ( 0.000 0.000 -0.995) 0.995 4.375 ( 0.000 -0.000 -0.995) 0.995 4.626 ( 0.000 -0.000 2.753) 2.753 4.626 ( 0.000 -0.000 2.753) 2.753 5.126 ( 0.000 0.000 1.292) 1.292 5.126 ( 0.000 -0.000 1.292) 1.292 5.319 ( 0.000 0.000 -0.575) 0.575 5.562 ( 0.000 -0.000 -1.037) 1.037 6.096 ( -0.000 0.000 0.182) 0.182 6.096 ( 0.000 -0.000 0.182) 0.182 6.158 ( 0.000 0.000 10.627) 10.627 6.170 ( 0.000 0.000 0.519) 0.519 6.170 ( 0.000 0.000 0.519) 0.519 6.382 ( 0.000 0.000 -0.162) 0.162 6.483 ( 0.000 0.000 -2.117) 2.117 6.560 ( 0.000 -0.000 0.324) 0.324 6.611 ( 0.000 0.000 0.099) 0.099 6.611 ( 0.000 -0.000 0.099) 0.099 6.706 ( 0.000 0.000 1.257) 1.257 6.706 ( 0.000 -0.000 1.257) 1.257======================= Grid point 220 (42/70) =======================q-point: ( 0.12 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 2.00e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 164Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.814 ( 2.241 1.294 11.120) 11.417 0.827 ( 0.365 0.211 9.937) 9.946 1.107 ( 3.998 2.308 3.970) 6.089 1.524 ( -0.491 -0.283 -1.718) 1.809 1.615 ( 2.088 1.206 -5.200) 5.731 1.666 ( 3.390 1.957 -8.819) 9.649 1.826 ( -0.026 -0.015 -1.410) 1.410 1.839 ( 1.994 1.151 -0.252) 2.316 2.117 ( -5.812 -3.355 -1.367) 6.849 2.211 ( -0.638 -0.368 -3.273) 3.355 2.558 ( -1.160 -0.670 -1.392) 1.932 2.659 ( -1.018 -0.588 -0.932) 1.500 2.923 ( -6.154 -3.553 -1.269) 7.218 3.148 ( -2.110 -1.218 1.173) 2.705 3.221 ( 2.171 1.253 -0.344) 2.530 3.952 ( -6.072 -3.506 0.558) 7.033 4.266 ( -7.582 -4.378 -0.253) 8.759 4.290 ( -5.973 -3.449 -0.697) 6.933 4.684 ( 4.847 2.798 2.465) 6.115 4.777 ( 10.065 5.811 2.866) 11.970 5.168 ( 3.609 2.084 1.278) 4.359 5.170 ( 3.579 2.066 1.093) 4.274 5.362 ( 3.660 2.113 -0.581) 4.266 5.601 ( 3.336 1.926 -1.339) 4.078 6.063 ( -1.972 -1.139 0.369) 2.307 6.076 ( -2.046 -1.181 0.811) 2.498 6.151 ( -0.114 -0.066 6.149) 6.150 6.202 ( 2.401 1.386 0.507) 2.819 6.212 ( 3.103 1.792 2.088) 4.147 6.363 ( -1.698 -0.980 -0.023) 1.961 6.488 ( 0.398 0.230 -1.903) 1.957 6.519 ( -3.442 -1.987 0.578) 4.017 6.583 ( -2.469 -1.425 -0.017) 2.850 6.598 ( -1.015 -0.586 0.003) 1.172 6.679 ( -1.670 -0.964 1.324) 2.340 6.714 ( -0.218 -0.126 0.646) 0.694======================= Grid point 221 (43/70) =======================q-point: ( 0.25 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 2.00e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 165Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.776 ( -3.660 -2.113 8.238) 9.259 0.897 ( 5.392 3.113 9.778) 11.592 1.262 ( 8.533 4.927 -3.786) 10.556 1.546 ( 1.260 0.728 0.807) 1.664 1.648 ( 0.502 0.290 -5.378) 5.410 1.720 ( 1.774 1.024 -8.707) 8.945 1.818 ( -0.609 -0.352 -0.991) 1.215 1.888 ( 1.765 1.019 1.016) 2.278 1.963 ( -7.652 -4.418 -0.036) 8.836 2.207 ( 0.935 0.540 -5.299) 5.408 2.544 ( 0.281 0.162 1.005) 1.056 2.638 ( -0.611 -0.353 -0.152) 0.722 2.760 ( -7.611 -4.394 0.043) 8.788 3.103 ( -1.738 -1.003 1.008) 2.245 3.274 ( 2.515 1.452 -1.157) 3.126 3.769 ( -9.794 -5.655 2.991) 11.698 4.076 ( -8.998 -5.195 0.024) 10.390 4.154 ( -5.827 -3.364 -0.727) 6.768 4.801 ( 5.324 3.074 1.754) 6.392 5.021 ( 11.129 6.425 4.808) 13.720 5.268 ( 4.758 2.747 0.749) 5.545 5.271 ( 5.106 2.948 0.699) 5.937 5.462 ( 4.755 2.745 -0.510) 5.514 5.699 ( 5.182 2.992 -1.235) 6.110 6.016 ( -3.022 -1.745 0.392) 3.512 6.023 ( -1.276 -0.736 0.320) 1.507 6.152 ( -0.179 -0.103 3.575) 3.581 6.267 ( 3.167 1.828 0.586) 3.703 6.279 ( 2.340 1.351 -0.009) 2.702 6.314 ( -2.332 -1.346 0.244) 2.704 6.424 ( -4.527 -2.614 0.726) 5.278 6.481 ( -2.456 -1.418 -0.636) 2.906 6.522 ( -1.413 -0.816 -0.945) 1.886 6.571 ( -1.290 -0.745 -0.200) 1.503 6.636 ( -2.071 -1.196 0.938) 2.569 6.691 ( -1.854 -1.071 0.101) 2.144======================= Grid point 222 (44/70) =======================q-point: ( 0.38 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 2.00e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 164Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.745 ( 2.361 1.363 3.079) 4.112 1.059 ( 8.966 5.177 6.749) 12.359 1.378 ( -2.594 -1.497 -3.090) 4.303 1.541 ( 2.339 1.351 -3.530) 4.445 1.632 ( -1.503 -0.868 -3.833) 4.207 1.783 ( -8.132 -4.695 0.601) 9.410 1.804 ( 2.992 1.727 -1.584) 3.801 1.812 ( -0.021 -0.012 -0.913) 0.913 1.918 ( 3.408 1.967 0.107) 3.936 2.232 ( 0.341 0.197 -6.503) 6.515 2.532 ( -3.224 -1.861 1.504) 4.015 2.634 ( 0.058 0.034 0.710) 0.713 2.662 ( 0.463 0.267 0.253) 0.592 3.077 ( -0.557 -0.321 0.496) 0.812 3.319 ( 0.916 0.529 -1.084) 1.514 3.556 ( -7.789 -4.497 5.205) 10.392 3.889 ( -7.101 -4.100 -0.292) 8.204 4.046 ( -3.572 -2.062 -0.862) 4.213 4.909 ( 4.062 2.345 0.816) 4.761 5.239 ( 7.054 4.073 8.719) 11.932 5.357 ( 3.255 1.879 -1.227) 3.954 5.376 ( 3.869 2.234 0.251) 4.474 5.549 ( 2.585 1.492 -0.306) 3.001 5.822 ( 5.634 3.253 -0.282) 6.512 5.961 ( -1.410 -0.814 -0.085) 1.630 6.021 ( 1.248 0.721 0.079) 1.444 6.112 ( -3.713 -2.144 1.640) 4.590 6.272 ( -2.965 -1.712 0.651) 3.485 6.296 ( 0.743 0.429 -0.849) 1.207 6.320 ( 0.240 0.139 0.584) 0.647 6.357 ( -1.095 -0.632 -2.134) 2.481 6.407 ( -1.700 -0.981 -0.460) 2.016 6.509 ( -0.959 -0.554 -0.183) 1.123 6.551 ( -0.240 -0.138 0.041) 0.280 6.598 ( -0.918 -0.530 -0.112) 1.066 6.638 ( -2.659 -1.535 0.044) 3.071======================= Grid point 223 (45/70) =======================q-point: (-0.50 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 2.00e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 165Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.898 ( 10.666 6.158 -0.754) 12.339 1.195 ( -10.362 -5.983 -2.838) 12.297 1.268 ( 8.103 4.678 2.961) 9.813 1.551 ( -7.480 -4.319 -0.304) 8.643 1.638 ( 1.895 1.094 -0.289) 2.207 1.664 ( 0.888 0.513 0.054) 1.027 1.749 ( -3.233 -1.867 -1.490) 4.020 1.821 ( 0.536 0.309 -1.760) 1.866 2.089 ( 7.213 4.165 1.917) 8.547 2.220 ( 0.118 0.068 -7.825) 7.826 2.470 ( -0.928 -0.536 0.327) 1.120 2.633 ( -5.937 -3.428 1.119) 6.946 2.634 ( -0.114 -0.066 1.279) 1.286 3.076 ( 0.382 0.221 0.162) 0.470 3.310 ( -1.028 -0.593 0.524) 1.298 3.505 ( 3.935 2.272 3.034) 5.463 3.786 ( -1.830 -1.057 0.112) 2.116 4.007 ( 0.238 0.137 -0.936) 0.975 4.968 ( 0.977 0.564 0.091) 1.132 5.271 ( -3.253 -1.878 8.031) 8.866 5.422 ( -0.117 -0.067 0.032) 0.138 5.430 ( 1.801 1.040 1.308) 2.456 5.578 ( 0.292 0.168 -0.231) 0.408 5.907 ( 0.150 0.086 0.244) 0.299 5.992 ( 4.979 2.875 0.606) 5.781 6.023 ( -3.063 -1.769 0.566) 3.582 6.052 ( 0.513 0.296 -0.192) 0.623 6.196 ( -2.881 -1.663 -0.252) 3.336 6.292 ( -0.231 -0.133 0.292) 0.395 6.327 ( 0.362 0.209 -0.024) 0.419 6.345 ( 1.051 0.607 -4.928) 5.075 6.416 ( 0.162 0.093 -0.566) 0.596 6.482 ( -0.572 -0.330 0.623) 0.908 6.552 ( -0.488 -0.282 0.522) 0.768 6.593 ( -0.440 -0.254 0.221) 0.554 6.601 ( 1.029 0.594 -0.696) 1.377======================= Grid point 225 (46/70) =======================q-point: (-0.38 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 2.00e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 164Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.974 ( -8.775 -5.066 -0.091) 10.133 1.167 ( 12.128 7.002 -2.532) 14.231 1.246 ( -9.338 -5.391 2.018) 10.970 1.495 ( 2.402 1.387 -0.223) 2.783 1.524 ( -8.073 -4.661 -0.653) 9.345 1.765 ( 5.157 2.977 -1.244) 6.083 1.784 ( 2.528 1.459 0.864) 3.044 1.852 ( 4.268 2.464 -0.862) 5.003 2.079 ( -4.782 -2.761 -3.045) 6.305 2.291 ( -1.246 -0.719 -7.429) 7.567 2.455 ( -3.826 -2.209 4.130) 6.048 2.526 ( 5.859 3.383 0.548) 6.788 2.630 ( -0.106 -0.061 1.126) 1.133 3.094 ( 1.331 0.768 0.084) 1.539 3.274 ( -2.012 -1.162 0.032) 2.324 3.701 ( 11.620 6.709 2.210) 13.599 3.801 ( 3.036 1.753 0.528) 3.545 4.055 ( 3.871 2.235 -0.919) 4.564 4.948 ( -2.701 -1.559 0.014) 3.119 5.147 ( -7.417 -4.282 7.372) 11.300 5.372 ( -4.038 -2.331 0.354) 4.676 5.392 ( -4.547 -2.625 2.007) 5.621 5.557 ( -2.536 -1.464 -0.468) 2.966 5.849 ( -4.857 -2.804 -0.217) 5.613 5.992 ( 0.340 0.196 -0.786) 0.878 6.044 ( -0.306 -0.176 -0.418) 0.547 6.122 ( 5.397 3.116 0.863) 6.292 6.164 ( -0.123 -0.071 0.758) 0.771 6.303 ( -0.833 -0.481 0.918) 1.330 6.339 ( 1.398 0.807 0.277) 1.638 6.372 ( 0.641 0.370 -2.435) 2.545 6.421 ( 2.247 1.297 -0.596) 2.662 6.489 ( 0.506 0.292 -0.457) 0.742 6.540 ( 0.358 0.206 0.133) 0.434 6.615 ( 1.698 0.980 0.325) 1.988 6.637 ( 1.993 1.150 -0.323) 2.323======================= Grid point 226 (47/70) =======================q-point: (-0.25 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 2.00e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 165Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.829 ( -3.869 -2.233 4.907) 6.636 1.025 ( -9.242 -5.336 4.485) 11.576 1.309 ( -7.200 -4.157 1.922) 8.533 1.418 ( 5.821 3.361 -3.681) 7.663 1.535 ( 0.956 0.552 -1.582) 1.929 1.804 ( 0.332 0.192 -1.477) 1.526 1.811 ( -0.359 -0.207 -1.305) 1.370 1.945 ( -6.965 -4.021 -4.175) 9.061 2.033 ( 8.689 5.016 -1.483) 10.142 2.160 ( -4.261 -2.460 -3.846) 6.245 2.489 ( 3.123 1.803 0.537) 3.646 2.636 ( 0.730 0.421 0.114) 0.851 2.716 ( 9.595 5.540 0.016) 11.079 3.134 ( 2.108 1.217 0.189) 2.441 3.232 ( -1.740 -1.005 0.241) 2.024 3.864 ( 4.593 2.652 0.452) 5.323 4.002 ( 12.296 7.099 1.344) 14.261 4.166 ( 5.742 3.315 -0.829) 6.682 4.856 ( -5.315 -3.069 0.629) 6.170 4.951 ( -9.736 -5.621 6.253) 12.864 5.264 ( -5.128 -2.960 0.855) 5.982 5.275 ( -5.303 -3.062 1.125) 6.226 5.468 ( -4.974 -2.872 -0.600) 5.774 5.719 ( -6.092 -3.517 -1.458) 7.183 6.018 ( 1.703 0.983 -0.219) 1.979 6.057 ( 1.277 0.738 -0.406) 1.530 6.166 ( 0.120 0.069 4.457) 4.459 6.207 ( 1.527 0.882 0.561) 1.851 6.251 ( -2.927 -1.690 0.893) 3.496 6.347 ( 0.039 0.023 -0.231) 0.236 6.428 ( 4.191 2.420 0.819) 4.909 6.493 ( -0.011 -0.006 -1.372) 1.372 6.505 ( 4.048 2.337 -0.270) 4.682 6.567 ( 1.613 0.931 -0.163) 1.870 6.655 ( 1.729 0.998 0.430) 2.042 6.681 ( 1.726 0.997 0.235) 2.007======================= Grid point 227 (48/70) =======================q-point: (-0.12 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 2.00e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 164Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.793 ( -0.165 -0.095 10.015) 10.017 0.861 ( -5.181 -2.991 7.691) 9.744 1.132 ( -6.186 -3.572 6.967) 9.978 1.525 ( 3.177 1.834 -5.002) 6.203 1.548 ( 0.571 0.330 -2.681) 2.761 1.719 ( -6.912 -3.991 -7.705) 11.094 1.811 ( 0.376 0.217 -1.352) 1.420 1.848 ( -1.797 -1.037 -0.787) 2.219 2.151 ( 2.252 1.300 -2.282) 3.460 2.178 ( 3.931 2.269 -2.365) 5.118 2.551 ( 2.117 1.222 -1.617) 2.931 2.659 ( 1.060 0.612 -0.892) 1.515 2.912 ( 7.243 4.181 -1.056) 8.429 3.176 ( 1.354 0.782 0.342) 1.600 3.196 ( -1.413 -0.816 0.425) 1.686 3.967 ( 4.202 2.426 0.122) 4.853 4.248 ( 9.311 5.376 -0.020) 10.752 4.296 ( 5.538 3.197 -0.725) 6.436 4.724 ( -6.082 -3.512 1.653) 7.215 4.738 ( -8.683 -5.013 3.844) 10.738 5.165 ( -3.390 -1.957 1.214) 4.098 5.172 ( -3.666 -2.116 1.178) 4.394 5.363 ( -3.782 -2.183 -0.595) 4.407 5.604 ( -3.743 -2.161 -1.411) 4.546 6.060 ( 1.970 1.137 0.671) 2.372 6.087 ( 1.133 0.654 -0.150) 1.317 6.164 ( -0.311 -0.180 8.254) 8.262 6.193 ( -2.081 -1.201 0.689) 2.500 6.197 ( -1.552 -0.896 0.502) 1.862 6.367 ( 1.199 0.692 -0.090) 1.388 6.487 ( -0.331 -0.191 -1.919) 1.957 6.519 ( 3.385 1.954 0.699) 3.971 6.582 ( 2.527 1.459 -0.015) 2.917 6.599 ( 1.065 0.615 0.032) 1.230 6.687 ( 1.087 0.628 0.991) 1.600 6.707 ( 0.602 0.348 0.822) 1.077======================= Grid point 229 (49/70) =======================q-point: ( 0.12 0.12 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 2.00e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.798 ( -0.593 0.655 7.387) 7.440 0.936 ( -0.053 8.781 8.447) 12.184 1.230 ( 2.801 9.238 0.071) 9.654 1.496 ( 2.282 -4.089 -1.458) 4.904 1.575 ( 2.865 -2.219 -4.572) 5.834 1.773 ( -1.465 3.934 -5.618) 7.013 1.824 ( 1.032 1.082 -1.900) 2.418 1.878 ( 0.291 2.954 -0.573) 3.023 2.049 ( -5.864 -3.183 -0.857) 6.727 2.168 ( 1.798 -2.855 -4.242) 5.420 2.524 ( 0.275 -2.742 -0.012) 2.755 2.642 ( -0.518 -1.072 -0.051) 1.192 2.794 ( -3.329 -8.719 -0.325) 9.338 3.122 ( -2.638 -2.002 0.899) 3.432 3.249 ( 2.920 2.042 -0.555) 3.606 3.862 ( -6.547 -5.070 1.292) 8.381 4.069 ( -4.840 -12.736 0.508) 13.634 4.229 ( -2.835 -4.941 -0.856) 5.760 4.777 ( 1.348 6.169 2.346) 6.737 4.936 ( 8.027 9.442 4.157) 13.071 5.233 ( 2.827 4.713 0.827) 5.558 5.249 ( 3.218 5.517 1.074) 6.477 5.435 ( 2.641 4.925 -0.586) 5.619 5.675 ( 2.427 5.471 -1.530) 6.178 6.029 ( -1.071 -1.866 0.344) 2.179 6.051 ( -2.235 -1.314 0.044) 2.593 6.159 ( -0.401 0.517 4.761) 4.806 6.229 ( 2.023 0.409 0.594) 2.148 6.248 ( 2.636 1.895 0.761) 3.334 6.340 ( -1.430 -0.665 0.011) 1.577 6.452 ( -2.696 -4.425 0.882) 5.256 6.493 ( -0.043 0.061 -1.436) 1.438 6.536 ( -1.612 -3.310 -0.315) 3.695 6.573 ( -0.994 -1.902 -0.106) 2.149 6.655 ( -1.753 -1.614 0.827) 2.522 6.697 ( -0.456 -1.609 0.254) 1.691======================= Grid point 230 (50/70) =======================q-point: ( 0.25 0.12 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 2.00e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.785 ( -2.533 4.289 3.908) 6.331 1.048 ( 2.511 11.171 7.336) 13.599 1.374 ( 3.226 4.555 -2.732) 6.215 1.527 ( 6.148 -3.428 -0.545) 7.060 1.555 ( -1.496 -5.601 -5.794) 8.197 1.763 ( -1.386 0.076 -1.076) 1.756 1.830 ( -1.774 0.983 -2.410) 3.150 1.891 ( -1.361 -0.183 0.952) 1.671 1.957 ( -3.714 4.653 -1.479) 6.134 2.190 ( 3.156 -1.596 -6.599) 7.487 2.517 ( 2.375 -3.113 0.799) 3.996 2.601 ( -2.312 -4.575 1.867) 5.455 2.685 ( -1.729 -1.915 0.121) 2.582 3.067 ( -0.930 -2.589 0.662) 2.830 3.326 ( 2.305 4.141 -1.184) 4.885 3.665 ( -9.913 -4.791 3.909) 11.684 3.891 ( -2.597 -10.574 0.182) 10.890 4.108 ( -5.757 -3.887 -1.017) 7.021 4.875 ( 3.549 4.677 1.735) 6.122 5.149 ( 7.668 5.538 6.485) 11.468 5.335 ( 3.318 4.715 0.318) 5.774 5.366 ( 3.372 6.134 0.293) 7.006 5.523 ( 2.680 2.975 -0.410) 4.025 5.780 ( 3.764 4.988 -0.983) 6.326 5.984 ( -2.366 -1.370 -0.085) 2.735 6.023 ( -0.159 0.928 -0.076) 0.945 6.143 ( -1.960 -1.518 2.045) 3.214 6.252 ( 2.101 -1.772 0.426) 2.781 6.280 ( -0.391 -1.815 0.286) 1.878 6.341 ( 0.414 2.933 0.043) 2.962 6.373 ( -1.790 -1.591 -0.449) 2.436 6.442 ( -4.043 -2.334 -0.300) 4.678 6.505 ( 0.345 -1.647 -0.714) 1.828 6.543 ( -0.286 -1.730 -0.251) 1.771 6.608 ( -1.547 -1.719 0.224) 2.324 6.658 ( -1.835 -2.132 -0.060) 2.813======================= Grid point 231 (51/70) =======================q-point: ( 0.38 0.12 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 2.00e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.851 ( 3.510 9.085 1.107) 9.802 1.227 ( 5.301 10.353 3.967) 12.289 1.304 ( -9.245 -5.489 -3.019) 11.167 1.511 ( 5.699 -7.925 -1.633) 9.897 1.636 ( 5.267 2.657 -1.842) 6.180 1.684 ( -7.827 -0.134 1.026) 7.895 1.808 ( -4.534 -0.006 -1.819) 4.886 1.830 ( -1.762 0.160 -0.822) 1.951 2.040 ( 4.748 6.931 0.555) 8.420 2.218 ( 1.063 -0.528 -6.913) 7.014 2.502 ( -2.790 -0.996 0.540) 3.011 2.559 ( 4.509 -6.340 1.645) 7.952 2.645 ( -1.148 -3.947 0.436) 4.134 3.042 ( 0.779 -2.646 0.111) 2.761 3.369 ( -2.743 3.962 0.969) 4.916 3.532 ( -2.307 2.811 2.953) 4.685 3.773 ( -1.570 -6.575 0.267) 6.765 3.998 ( -1.663 -3.827 -1.204) 4.342 4.964 ( 1.609 3.507 0.948) 3.973 5.260 ( 2.862 -2.013 8.426) 9.124 5.414 ( 0.883 3.973 -0.357) 4.085 5.461 ( 0.268 5.714 -0.328) 5.730 5.576 ( 1.251 1.193 0.522) 1.805 5.886 ( 3.493 2.790 -0.256) 4.478 5.954 ( 0.610 0.154 -0.027) 0.630 6.030 ( -1.191 -1.733 0.172) 2.110 6.095 ( -1.360 2.533 0.808) 2.986 6.210 ( -2.600 -4.072 0.379) 4.846 6.287 ( 2.342 -0.433 -1.024) 2.592 6.340 ( -3.109 0.747 0.136) 3.200 6.350 ( -1.265 0.004 -2.850) 3.118 6.401 ( 1.510 0.137 -0.602) 1.632 6.491 ( -0.484 -1.247 0.190) 1.351 6.528 ( 0.929 -2.012 0.317) 2.239 6.582 ( 0.087 -1.539 -0.675) 1.682 6.609 ( -1.330 -0.896 -0.048) 1.605======================= Grid point 232 (52/70) =======================q-point: (-0.50 0.12 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 2.00e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.053 ( 2.535 2.908 -1.915) 4.307 1.084 ( -2.895 0.877 -0.373) 3.048 1.324 ( -3.456 -0.964 1.465) 3.875 1.521 ( -0.129 -4.360 1.294) 4.549 1.601 ( -3.530 4.001 -1.648) 5.584 1.660 ( 1.097 -1.027 -1.179) 1.910 1.790 ( 2.555 5.024 0.247) 5.642 1.833 ( 0.189 0.754 -1.554) 1.737 2.118 ( -1.531 -1.393 -0.892) 2.254 2.267 ( 3.266 2.915 -6.022) 7.446 2.438 ( -1.459 -8.317 0.247) 8.448 2.510 ( -0.619 -0.342 2.457) 2.557 2.638 ( 1.671 -0.245 0.970) 1.948 3.043 ( 2.310 -2.289 0.168) 3.256 3.355 ( -4.051 4.073 0.624) 5.778 3.603 ( 5.296 5.613 1.834) 7.932 3.730 ( 2.937 -4.062 0.981) 5.108 4.002 ( 4.396 -0.441 -1.271) 4.597 4.977 ( -2.450 0.334 0.687) 2.566 5.226 ( -3.389 -2.518 7.862) 8.924 5.425 ( -2.962 0.788 0.536) 3.112 5.459 ( -4.593 1.901 0.098) 4.972 5.579 ( -1.349 -0.577 0.495) 1.549 5.896 ( -2.650 -1.020 -0.011) 2.840 5.990 ( -0.330 -1.096 -0.482) 1.242 6.029 ( 4.292 0.859 0.136) 4.379 6.094 ( -1.545 2.226 0.470) 2.751 6.164 ( 0.215 -0.232 -0.110) 0.334 6.287 ( 0.537 -1.319 0.253) 1.446 6.349 ( 0.613 2.094 -1.972) 2.941 6.357 ( 1.001 1.119 -1.276) 1.970 6.408 ( 0.329 -0.473 -0.847) 1.024 6.479 ( 0.317 -0.876 0.223) 0.958 6.526 ( 0.709 -1.449 0.267) 1.635 6.580 ( 1.927 -0.798 -0.176) 2.094 6.616 ( 1.578 0.540 -0.368) 1.708======================= Grid point 233 (53/70) =======================q-point: (-0.38 0.12 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 2.00e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.877 ( -5.853 -4.943 1.925) 7.899 1.142 ( -10.495 -5.343 4.626) 12.653 1.317 ( 7.343 7.864 -1.581) 10.875 1.437 ( -7.252 -2.869 -1.924) 8.032 1.545 ( 0.017 1.904 -1.962) 2.734 1.767 ( 3.609 0.465 -0.924) 3.755 1.840 ( -0.581 1.637 -0.795) 1.910 1.900 ( 5.606 0.834 -0.259) 5.674 2.034 ( -4.171 -1.777 -3.077) 5.479 2.195 ( -4.082 -5.953 -5.858) 9.296 2.456 ( 3.565 2.259 1.493) 4.477 2.586 ( 6.243 1.836 1.538) 6.687 2.662 ( 1.198 2.549 0.165) 2.821 3.076 ( 3.517 -1.336 0.536) 3.801 3.302 ( -5.100 2.342 -0.460) 5.630 3.773 ( 7.293 -4.180 1.658) 8.568 3.814 ( 11.877 4.611 1.315) 12.808 4.110 ( 6.188 2.660 -1.106) 6.826 4.898 ( -4.969 -2.887 1.490) 5.937 5.109 ( -9.204 0.279 6.497) 11.269 5.339 ( -6.118 -1.031 0.666) 6.240 5.365 ( -6.887 -0.159 0.817) 6.938 5.527 ( -3.871 -1.214 -0.502) 4.088 5.797 ( -6.251 -2.252 -1.006) 6.720 5.998 ( 1.411 0.066 -0.584) 1.529 6.037 ( 0.149 -0.703 -0.368) 0.808 6.151 ( 2.673 -0.082 1.756) 3.199 6.193 ( 1.526 3.131 0.872) 3.590 6.282 ( -0.756 -0.899 1.036) 1.566 6.353 ( -1.077 -0.079 -0.161) 1.092 6.378 ( 2.202 0.299 -0.598) 2.301 6.458 ( 3.709 1.957 -0.493) 4.222 6.486 ( 1.277 -0.486 -0.605) 1.494 6.538 ( 1.681 -0.179 -0.281) 1.713 6.617 ( 2.714 -0.415 0.205) 2.753 6.657 ( 2.310 0.641 -0.117) 2.400======================= Grid point 238 (54/70) =======================q-point: ( 0.25 0.25 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 2.00e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 290Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.937 ( -1.264 10.684 0.523) 10.771 1.266 ( 2.881 6.698 3.872) 8.256 1.297 ( 6.096 -8.037 -0.487) 10.099 1.413 ( -8.378 -4.229 -2.558) 9.727 1.603 ( 2.997 5.849 -2.662) 7.091 1.733 ( 0.548 -2.797 0.079) 2.851 1.838 ( -0.218 0.040 -1.183) 1.204 1.897 ( 2.695 0.033 0.955) 2.860 2.055 ( -2.759 3.882 -1.691) 5.054 2.206 ( -0.756 4.619 -6.106) 7.694 2.414 ( 2.137 -6.882 0.958) 7.269 2.531 ( -0.676 -1.781 1.356) 2.338 2.634 ( -2.395 -4.231 0.838) 4.933 3.020 ( -0.977 -1.896 0.113) 2.136 3.417 ( 3.396 4.056 0.151) 5.293 3.601 ( -5.790 -1.607 3.143) 6.782 3.727 ( 0.392 -5.055 0.473) 5.092 3.996 ( -4.286 -7.088 -1.472) 8.412 4.977 ( 2.541 5.484 1.949) 6.351 5.201 ( 1.020 -0.239 6.541) 6.625 5.438 ( 2.749 5.286 0.733) 6.003 5.490 ( 3.890 6.001 0.059) 7.152 5.565 ( 0.699 1.374 0.438) 1.603 5.874 ( 1.618 4.167 -0.674) 4.521 5.967 ( -1.721 -0.286 -0.619) 1.851 6.035 ( -1.339 -2.047 0.129) 2.449 6.110 ( 0.896 0.727 0.567) 1.286 6.207 ( 0.996 -3.133 0.265) 3.298 6.253 ( -0.981 0.222 -0.039) 1.006 6.370 ( 0.065 0.249 -0.757) 0.800 6.376 ( 0.298 -0.395 -1.758) 1.826 6.418 ( -3.376 1.115 0.064) 3.556 6.443 ( 0.962 -4.087 0.008) 4.199 6.520 ( -0.383 -0.749 -0.212) 0.867 6.570 ( -1.112 -2.049 -0.580) 2.402 6.619 ( -1.226 -1.634 -0.223) 2.055======================= Grid point 239 (55/70) =======================q-point: ( 0.38 0.25 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 2.00e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.062 ( 2.679 11.089 0.308) 11.412 1.187 ( -10.179 -5.124 -1.186) 11.458 1.334 ( 8.882 -8.462 -0.744) 12.290 1.365 ( 0.148 2.563 2.423) 3.531 1.685 ( 0.529 1.244 -2.227) 2.605 1.693 ( -2.078 0.366 -1.300) 2.479 1.839 ( -0.299 0.399 -0.777) 0.923 1.898 ( -6.981 9.192 0.522) 11.555 2.082 ( 3.844 -2.911 0.133) 4.824 2.259 ( 1.372 4.226 -4.166) 6.091 2.374 ( -0.340 -9.151 0.232) 9.160 2.510 ( 0.769 -0.278 1.380) 1.604 2.566 ( 1.686 -2.487 -0.350) 3.025 3.002 ( 0.557 -1.119 -0.300) 1.285 3.453 ( -2.955 4.647 2.971) 6.258 3.572 ( 3.197 -3.186 2.494) 5.157 3.722 ( -3.543 4.307 -0.927) 5.654 3.894 ( 3.822 -6.254 -1.631) 7.509 5.047 ( -2.510 4.799 2.259) 5.868 5.181 ( 2.575 -5.113 5.428) 7.889 5.499 ( -2.246 4.150 0.884) 4.801 5.561 ( -2.445 3.505 0.106) 4.275 5.576 ( 0.928 -1.376 1.603) 2.307 5.914 ( -0.129 0.342 -0.665) 0.759 5.968 ( 2.451 0.794 -0.074) 2.577 5.983 ( -0.747 -2.172 0.081) 2.298 6.142 ( -0.112 -1.641 -0.180) 1.655 6.180 ( -2.112 4.432 0.273) 4.917 6.262 ( 0.890 -2.370 -1.243) 2.820 6.348 ( -0.170 0.130 -0.377) 0.434 6.375 ( 0.180 2.852 -0.871) 2.987 6.397 ( -0.696 -0.784 -0.954) 1.418 6.442 ( 1.855 -3.581 -0.343) 4.048 6.512 ( -0.283 0.655 -0.107) 0.722 6.546 ( 0.831 -1.777 -0.683) 2.077 6.601 ( 0.265 -0.199 -0.320) 0.461======================= Grid point 292 (56/70) =======================q-point: ( 0.00 0.00 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 2.00e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 70Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.951 ( 0.000 0.000 4.204) 4.204 0.951 ( 0.000 -0.000 4.204) 4.204 1.211 ( 0.000 -0.000 3.314) 3.314 1.501 ( 0.000 0.000 -1.965) 1.965 1.506 ( 0.000 0.000 -1.827) 1.827 1.506 ( 0.000 0.000 -1.827) 1.827 1.790 ( 0.000 0.000 -1.105) 1.105 1.790 ( 0.000 0.000 -1.105) 1.105 2.168 ( 0.000 0.000 -0.952) 0.952 2.168 ( 0.000 -0.000 -0.952) 0.952 2.532 ( 0.000 -0.000 -1.251) 1.251 2.654 ( 0.000 0.000 -0.500) 0.500 2.956 ( 0.000 -0.000 -1.519) 1.519 3.198 ( 0.000 0.000 0.465) 0.465 3.198 ( 0.000 0.000 0.465) 0.465 4.021 ( 0.000 -0.000 0.068) 0.068 4.361 ( -0.000 0.000 -0.360) 0.360 4.361 ( 0.000 -0.000 -0.360) 0.360 4.665 ( 0.000 0.000 0.990) 0.990 4.665 ( 0.000 0.000 0.990) 0.990 5.146 ( 0.000 -0.000 0.535) 0.535 5.146 ( 0.000 -0.000 0.535) 0.535 5.310 ( 0.000 0.000 -0.226) 0.226 5.546 ( 0.000 -0.000 -0.458) 0.458 6.098 ( 0.000 0.000 0.066) 0.066 6.098 ( 0.000 -0.000 0.066) 0.066 6.177 ( 0.000 0.000 0.209) 0.209 6.177 ( 0.000 -0.000 0.209) 0.209 6.316 ( 0.000 0.000 4.338) 4.338 6.378 ( 0.000 -0.000 -0.254) 0.254 6.451 ( 0.000 0.000 -0.838) 0.838 6.564 ( 0.000 -0.000 0.071) 0.071 6.612 ( -0.000 -0.000 0.043) 0.043 6.612 ( 0.000 0.000 0.043) 0.043 6.725 ( 0.000 0.000 0.498) 0.498 6.725 ( 0.000 0.000 0.498) 0.498======================= Grid point 293 (57/70) =======================q-point: ( 0.12 0.00 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 2.00e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 164Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.980 ( 2.519 1.454 4.503) 5.360 1.010 ( 4.832 2.790 6.300) 8.415 1.132 ( -6.054 -3.495 -0.288) 6.996 1.517 ( 1.653 0.955 0.027) 1.909 1.527 ( 2.003 1.156 -3.471) 4.170 1.528 ( 1.308 0.755 -2.808) 3.189 1.792 ( 0.008 0.005 -1.432) 1.432 1.836 ( 3.435 1.983 -0.101) 3.967 2.106 ( -4.687 -2.706 0.417) 5.428 2.146 ( -2.228 -1.286 -2.551) 3.623 2.536 ( 0.456 0.263 -0.667) 0.849 2.645 ( -0.627 -0.362 -0.383) 0.819 2.895 ( -5.111 -2.951 -1.110) 6.005 3.172 ( -1.909 -1.102 0.919) 2.388 3.216 ( 1.361 0.786 -0.214) 1.587 3.964 ( -4.849 -2.799 0.465) 5.618 4.259 ( -7.400 -4.273 -0.410) 8.555 4.281 ( -5.778 -3.336 -0.158) 6.674 4.726 ( 4.668 2.695 1.515) 5.599 4.812 ( 10.529 6.079 0.456) 12.167 5.185 ( 3.327 1.921 0.384) 3.861 5.189 ( 3.577 2.065 0.609) 4.176 5.354 ( 3.691 2.131 -0.210) 4.267 5.582 ( 3.227 1.863 -0.490) 3.759 6.072 ( -1.791 -1.034 0.485) 2.124 6.076 ( -2.030 -1.172 -0.270) 2.360 6.199 ( 1.512 0.873 0.471) 1.808 6.208 ( 2.383 1.376 0.054) 2.752 6.298 ( -1.287 -0.743 3.368) 3.681 6.361 ( -1.504 -0.868 -0.191) 1.747 6.460 ( 0.684 0.395 -0.769) 1.102 6.526 ( -3.251 -1.877 0.156) 3.757 6.582 ( -2.652 -1.531 -0.029) 3.063 6.599 ( -1.134 -0.655 0.030) 1.310 6.703 ( -1.590 -0.918 0.963) 2.073 6.720 ( -0.806 -0.465 -0.132) 0.939======================= Grid point 294 (58/70) =======================q-point: ( 0.25 0.00 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 2.00e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 165Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.945 ( -6.842 -3.950 5.734) 9.762 1.062 ( 4.849 2.800 5.410) 7.786 1.200 ( 8.909 5.144 -0.274) 10.291 1.492 ( -3.549 -2.049 -6.580) 7.752 1.552 ( 0.536 0.310 -3.487) 3.542 1.648 ( 7.601 4.388 2.713) 9.187 1.789 ( -0.280 -0.162 -1.414) 1.451 1.901 ( 1.816 1.048 0.215) 2.108 1.972 ( -7.070 -4.082 0.955) 8.219 2.105 ( -0.689 -0.398 -3.719) 3.803 2.553 ( 0.955 0.552 -0.411) 1.177 2.636 ( 0.021 0.012 -0.042) 0.049 2.751 ( -7.052 -4.071 -0.919) 8.195 3.124 ( -2.134 -1.232 0.889) 2.620 3.256 ( 2.079 1.200 -0.707) 2.503 3.826 ( -7.028 -4.058 2.362) 8.453 4.065 ( -9.612 -5.550 -1.107) 11.154 4.146 ( -5.895 -3.404 -0.050) 6.807 4.835 ( 4.756 2.746 1.456) 5.681 5.074 ( 12.091 6.981 0.358) 13.967 5.280 ( 4.796 2.769 0.176) 5.541 5.287 ( 4.872 2.813 0.942) 5.704 5.456 ( 4.888 2.822 -0.113) 5.645 5.685 ( 5.832 3.367 -0.116) 6.735 6.016 ( -3.072 -1.773 -0.127) 3.549 6.033 ( -1.376 -0.794 0.628) 1.708 6.209 ( -1.307 -0.755 1.489) 2.121 6.273 ( 3.159 1.824 -0.025) 3.648 6.279 ( -0.601 -0.347 -0.324) 0.766 6.320 ( -1.486 -0.858 0.553) 1.803 6.430 ( -5.080 -2.933 -0.019) 5.866 6.472 ( -0.634 -0.366 -0.241) 0.771 6.507 ( -2.931 -1.692 -0.511) 3.423 6.568 ( -1.402 -0.810 -0.108) 1.623 6.658 ( -2.405 -1.389 1.097) 2.986 6.688 ( -1.988 -1.148 -0.433) 2.336======================= Grid point 295 (59/70) =======================q-point: ( 0.38 0.00 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 2.00e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 164Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.860 ( 0.258 0.149 6.671) 6.677 1.195 ( 6.914 3.992 5.754) 9.841 1.296 ( -5.918 -3.417 -5.073) 8.511 1.468 ( 7.081 4.088 -2.127) 8.449 1.549 ( -0.737 -0.425 -3.657) 3.755 1.768 ( -3.233 -1.867 -1.143) 3.905 1.797 ( 1.620 0.935 0.332) 1.900 1.819 ( -4.438 -2.562 0.648) 5.165 1.936 ( 4.534 2.618 1.805) 5.538 2.118 ( 1.064 0.614 -2.981) 3.224 2.539 ( -3.907 -2.256 -0.817) 4.585 2.645 ( 0.553 0.319 0.337) 0.722 2.649 ( -0.020 -0.012 -1.708) 1.708 3.087 ( -1.049 -0.606 0.440) 1.289 3.299 ( 1.471 0.849 -0.817) 1.885 3.667 ( -6.767 -3.907 4.901) 9.224 3.864 ( -7.258 -4.190 -2.107) 8.642 4.035 ( -3.720 -2.148 -0.155) 4.298 4.927 ( 3.242 1.872 0.864) 3.842 5.306 ( 7.233 4.176 -1.899) 8.565 5.379 ( 3.628 2.094 0.029) 4.189 5.394 ( 4.847 2.799 4.262) 7.035 5.545 ( 2.718 1.569 0.006) 3.138 5.826 ( 6.249 3.608 0.584) 7.239 5.962 ( -1.017 -0.587 0.288) 1.209 6.026 ( 0.917 0.529 0.364) 1.119 6.141 ( -4.583 -2.646 0.877) 5.364 6.248 ( -2.053 -1.185 -3.145) 3.938 6.289 ( -2.751 -1.588 1.010) 3.333 6.326 ( 0.192 0.111 -0.042) 0.226 6.338 ( -1.593 -0.920 -0.010) 1.839 6.403 ( -1.983 -1.145 0.066) 2.291 6.501 ( 0.288 0.166 -0.582) 0.670 6.550 ( 0.052 0.030 -0.165) 0.175 6.605 ( -2.032 -1.173 0.732) 2.458 6.636 ( -2.444 -1.411 -0.229) 2.831======================= Grid point 296 (60/70) =======================q-point: (-0.50 0.00 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 2.00e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 165Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.959 ( 7.596 4.386 5.689) 10.455 1.113 ( -7.835 -4.524 -5.167) 10.419 1.334 ( 3.535 2.041 2.772) 4.935 1.513 ( -2.705 -1.562 -2.287) 3.871 1.628 ( 1.771 1.022 -0.407) 2.085 1.676 ( -0.469 -0.271 0.648) 0.845 1.725 ( -1.726 -0.997 -0.730) 2.123 1.797 ( 0.218 0.126 -0.590) 0.642 2.067 ( 1.335 0.771 -4.862) 5.101 2.137 ( 2.447 1.413 1.504) 3.201 2.458 ( -1.433 -0.827 -0.960) 1.913 2.652 ( 0.018 0.011 0.473) 0.474 2.653 ( -2.064 -1.191 0.577) 2.452 3.077 ( 0.145 0.084 0.029) 0.170 3.311 ( -0.482 -0.278 -0.038) 0.558 3.589 ( 1.655 0.956 3.535) 4.019 3.772 ( -1.001 -0.578 -1.116) 1.606 3.993 ( 0.115 0.067 -0.380) 0.402 4.969 ( 0.385 0.222 0.013) 0.444 5.353 ( -2.032 -1.173 1.135) 2.607 5.423 ( -0.042 -0.024 0.012) 0.050 5.486 ( 1.646 0.950 2.575) 3.200 5.575 ( 0.113 0.065 -0.089) 0.158 5.915 ( 0.385 0.222 0.451) 0.633 5.997 ( 1.791 1.034 0.005) 2.068 6.043 ( -1.006 -0.581 0.961) 1.507 6.050 ( 0.190 0.110 -0.057) 0.227 6.174 ( -2.174 -1.255 -1.523) 2.936 6.273 ( 0.837 0.483 -1.535) 1.814 6.296 ( -0.068 -0.039 0.106) 0.132 6.328 ( 0.283 0.163 0.017) 0.327 6.406 ( 0.081 0.047 -0.278) 0.294 6.497 ( -0.486 -0.280 0.600) 0.821 6.560 ( -0.209 -0.121 0.201) 0.315 6.586 ( 0.632 0.365 -0.563) 0.922 6.596 ( -0.170 -0.098 0.094) 0.218======================= Grid point 298 (61/70) =======================q-point: (-0.38 0.00 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 2.00e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 164Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.956 ( -3.887 -2.244 -2.321) 5.053 1.186 ( 9.802 5.659 4.253) 12.091 1.264 ( -7.520 -4.342 -0.831) 8.724 1.486 ( -8.633 -4.984 -2.628) 10.309 1.501 ( 1.058 0.611 1.023) 1.593 1.752 ( 3.382 1.952 0.120) 3.907 1.797 ( 2.073 1.197 0.387) 2.424 1.834 ( 5.020 2.898 -0.843) 5.857 1.995 ( -5.014 -2.895 -4.166) 7.132 2.148 ( -3.125 -1.804 -5.397) 6.492 2.509 ( 3.641 2.102 1.867) 4.600 2.589 ( 0.215 0.124 4.025) 4.033 2.645 ( -0.555 -0.320 0.341) 0.725 3.093 ( 1.331 0.768 -0.179) 1.547 3.283 ( -1.730 -0.999 0.713) 2.121 3.729 ( 8.011 4.625 -0.635) 9.272 3.817 ( 5.863 3.385 1.772) 6.998 4.039 ( 3.858 2.228 -0.550) 4.489 4.942 ( -2.711 -1.565 -0.579) 3.183 5.251 ( -6.909 -3.989 3.451) 8.692 5.378 ( -3.694 -2.133 0.193) 4.270 5.431 ( -5.829 -3.366 0.702) 6.768 5.549 ( -2.694 -1.556 -0.298) 3.125 5.841 ( -6.107 -3.526 -0.675) 7.084 5.974 ( 0.473 0.273 -0.879) 1.035 6.035 ( -0.546 -0.315 -0.464) 0.782 6.142 ( 5.058 2.920 0.759) 5.890 6.192 ( 2.397 1.384 2.081) 3.463 6.319 ( -0.453 -0.261 0.573) 0.776 6.320 ( 3.159 1.824 -2.081) 4.199 6.341 ( 0.913 0.527 -0.197) 1.072 6.409 ( 2.223 1.284 -0.499) 2.616 6.489 ( -0.324 -0.187 0.435) 0.574 6.545 ( -0.044 -0.025 0.294) 0.299 6.623 ( 2.313 1.335 -0.931) 2.828 6.627 ( 2.019 1.166 0.635) 2.417======================= Grid point 299 (62/70) =======================q-point: (-0.25 0.00 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 2.00e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 165Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.935 ( 1.791 1.034 4.644) 5.083 1.097 ( -6.632 -3.829 1.691) 7.843 1.280 ( -6.509 -3.758 -4.737) 8.884 1.392 ( 5.048 2.914 1.881) 6.125 1.516 ( 0.081 0.047 0.137) 0.166 1.738 ( -6.655 -3.842 -5.061) 9.202 1.779 ( 0.378 0.218 -0.618) 0.757 1.903 ( -3.010 -1.738 -0.401) 3.498 2.000 ( 7.593 4.384 -1.660) 8.923 2.086 ( -0.601 -0.347 -2.047) 2.161 2.524 ( 0.237 0.137 2.186) 2.203 2.637 ( -0.032 -0.019 -0.039) 0.054 2.728 ( 8.233 4.753 1.068) 9.566 3.135 ( 2.226 1.285 -0.195) 2.577 3.242 ( -1.811 -1.046 0.667) 2.195 3.860 ( 5.109 2.949 -0.929) 5.972 4.034 ( 10.939 6.316 1.726) 12.749 4.151 ( 5.850 3.378 -0.545) 6.777 4.857 ( -4.749 -2.742 -0.573) 5.513 5.045 ( -11.117 -6.418 2.983) 13.178 5.278 ( -4.802 -2.773 0.432) 5.562 5.294 ( -5.607 -3.237 0.436) 6.490 5.458 ( -4.973 -2.871 -0.311) 5.751 5.694 ( -6.279 -3.625 -0.896) 7.306 6.015 ( 2.524 1.457 -0.050) 2.915 6.046 ( 1.379 0.796 -0.640) 1.715 6.217 ( 1.174 0.678 0.302) 1.389 6.246 ( 2.383 1.376 3.023) 4.088 6.267 ( -3.070 -1.772 0.562) 3.589 6.337 ( 0.502 0.290 -0.815) 1.000 6.432 ( 5.032 2.905 -0.236) 5.816 6.474 ( -0.287 -0.166 -0.486) 0.588 6.502 ( 3.973 2.294 0.005) 4.587 6.566 ( 1.574 0.909 0.056) 1.818 6.672 ( 1.916 1.106 1.002) 2.428 6.676 ( 2.216 1.280 -0.632) 2.636======================= Grid point 300 (63/70) =======================q-point: (-0.12 0.00 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 2.00e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 164Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.976 ( -0.190 -0.109 7.204) 7.207 0.986 ( -3.269 -1.887 3.668) 5.263 1.180 ( -0.192 -0.111 -2.066) 2.078 1.472 ( 1.955 1.129 0.045) 2.258 1.509 ( -0.483 -0.279 -0.781) 0.960 1.587 ( -5.725 -3.305 -5.047) 8.317 1.785 ( 0.221 0.128 -0.791) 0.831 1.836 ( -3.103 -1.792 -0.252) 3.592 2.122 ( 2.841 1.640 -0.253) 3.291 2.132 ( 3.937 2.273 -1.967) 4.954 2.531 ( 0.199 0.115 -0.242) 0.334 2.645 ( 0.621 0.359 -0.383) 0.814 2.890 ( 5.626 3.248 -0.678) 6.531 3.181 ( 1.637 0.945 -0.006) 1.891 3.208 ( -1.134 -0.654 0.609) 1.444 3.969 ( 4.192 2.420 -0.031) 4.841 4.251 ( 8.112 4.683 0.305) 9.372 4.284 ( 5.595 3.231 -0.396) 6.473 4.742 ( -5.159 -2.979 0.014) 5.957 4.797 ( -10.063 -5.810 1.847) 11.766 5.184 ( -3.254 -1.878 0.559) 3.798 5.190 ( -3.606 -2.082 0.484) 4.192 5.354 ( -3.742 -2.161 -0.250) 4.328 5.583 ( -3.393 -1.959 -0.605) 3.964 6.069 ( 2.079 1.200 0.367) 2.428 6.081 ( 1.462 0.844 -0.394) 1.733 6.202 ( -1.604 -0.926 0.103) 1.855 6.205 ( -2.252 -1.300 0.409) 2.633 6.295 ( 1.792 1.035 3.762) 4.293 6.362 ( 1.258 0.726 -0.315) 1.486 6.459 ( -0.633 -0.366 -0.732) 1.034 6.527 ( 3.180 1.836 0.098) 3.673 6.582 ( 2.667 1.540 0.018) 3.079 6.599 ( 1.161 0.670 0.003) 1.341 6.708 ( 1.212 0.700 0.925) 1.678 6.715 ( 1.152 0.665 -0.114) 1.335======================= Grid point 302 (64/70) =======================q-point: ( 0.12 0.12 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 2.00e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.945 ( -1.455 -4.374 5.504) 7.179 1.079 ( 3.542 5.449 5.462) 8.489 1.188 ( -0.599 8.464 -3.945) 9.358 1.470 ( 2.589 -4.073 -1.023) 4.933 1.527 ( 1.112 -0.153 -0.020) 1.123 1.651 ( -0.289 7.594 -4.626) 8.897 1.789 ( 0.396 -0.016 -1.240) 1.301 1.883 ( 1.456 2.196 0.325) 2.655 2.041 ( -4.338 -3.511 0.160) 5.583 2.086 ( -0.350 -4.142 -2.945) 5.094 2.530 ( 0.413 -1.150 0.353) 1.272 2.642 ( 0.242 0.382 0.035) 0.453 2.787 ( -3.504 -7.558 -0.224) 8.334 3.138 ( -1.992 -2.512 0.493) 3.243 3.243 ( 1.863 2.238 -0.083) 2.913 3.883 ( -4.166 -4.987 0.554) 6.522 4.077 ( -5.792 -11.719 0.256) 13.075 4.215 ( -2.924 -5.122 -0.401) 5.911 4.810 ( 2.085 5.394 0.833) 5.843 4.994 ( 7.729 11.437 1.398) 13.874 5.245 ( 2.547 4.359 0.318) 5.058 5.268 ( 3.122 5.497 0.581) 6.348 5.427 ( 2.740 4.891 -0.226) 5.610 5.653 ( 2.774 5.350 -0.585) 6.055 6.035 ( -1.024 -2.426 0.293) 2.649 6.047 ( -1.795 -1.630 -0.319) 2.446 6.225 ( -0.631 0.758 1.132) 1.501 6.238 ( 1.738 0.868 0.321) 1.969 6.276 ( 0.486 -0.695 1.669) 1.872 6.337 ( -1.115 -1.011 -0.296) 1.534 6.460 ( -2.828 -4.736 0.007) 5.516 6.471 ( 0.416 0.644 -0.570) 0.955 6.531 ( -2.013 -3.620 -0.132) 4.144 6.572 ( -1.092 -1.987 -0.008) 2.268 6.674 ( -1.686 -2.089 0.886) 2.827 6.696 ( -0.708 -1.897 -0.296) 2.046======================= Grid point 303 (65/70) =======================q-point: ( 0.25 0.12 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 2.00e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.877 ( -1.802 -0.561 4.016) 4.437 1.186 ( 2.408 8.081 5.044) 9.826 1.325 ( 3.141 6.169 -1.271) 7.038 1.438 ( -1.558 -3.312 -4.744) 5.992 1.527 ( 2.253 -2.537 -0.355) 3.411 1.734 ( 1.532 3.315 -0.596) 3.701 1.793 ( -0.205 0.610 -1.012) 1.199 1.902 ( -2.129 -0.514 0.083) 2.192 1.949 ( -2.475 2.984 0.622) 3.926 2.070 ( 2.811 -2.737 -3.803) 5.464 2.520 ( 1.382 -3.510 -0.510) 3.807 2.635 ( -3.222 -3.558 1.158) 4.937 2.676 ( -0.911 -0.774 -1.020) 1.572 3.081 ( -1.252 -3.052 0.502) 3.337 3.308 ( 1.804 4.334 -0.599) 4.732 3.742 ( -6.811 -4.406 3.279) 8.750 3.881 ( -3.810 -10.397 -1.182) 11.136 4.092 ( -5.636 -4.278 -0.454) 7.090 4.905 ( 3.019 4.507 1.019) 5.519 5.229 ( 8.181 7.751 1.086) 11.322 5.344 ( 3.731 4.370 0.553) 5.772 5.376 ( 2.663 5.458 0.673) 6.111 5.518 ( 3.053 3.194 -0.084) 4.420 5.769 ( 4.760 4.904 -0.050) 6.835 5.983 ( -2.329 -1.556 0.084) 2.802 6.023 ( 0.179 0.364 0.165) 0.438 6.180 ( -3.060 -2.650 1.310) 4.255 6.244 ( 0.248 -2.161 -1.062) 2.420 6.298 ( -0.136 -0.272 1.244) 1.280 6.331 ( -0.012 0.850 -1.033) 1.338 6.363 ( -2.343 -2.182 -0.184) 3.207 6.441 ( -4.063 -2.203 0.212) 4.626 6.490 ( 0.733 -0.802 -0.680) 1.282 6.539 ( -0.137 -1.854 -0.151) 1.865 6.618 ( -2.001 -2.657 0.662) 3.391 6.655 ( -1.717 -2.103 -0.253) 2.726======================= Grid point 304 (66/70) =======================q-point: ( 0.38 0.12 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 2.00e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.917 ( 3.592 6.005 4.769) 8.468 1.215 ( -9.090 -4.256 -5.214) 11.311 1.316 ( 2.566 6.171 3.364) 7.482 1.492 ( 6.448 -2.740 0.803) 7.052 1.611 ( 6.037 4.365 -0.797) 7.492 1.674 ( -7.477 -1.322 -1.882) 7.823 1.778 ( -3.804 -0.979 -0.826) 4.014 1.821 ( -3.470 0.578 -0.252) 3.527 2.059 ( 3.880 7.461 -1.006) 8.469 2.106 ( 3.205 -0.939 -0.281) 3.351 2.486 ( -2.561 -2.919 -1.733) 4.252 2.583 ( 4.012 -4.121 0.222) 5.756 2.649 ( -1.504 -3.577 0.116) 3.882 3.046 ( 0.625 -2.972 0.151) 3.041 3.368 ( -1.344 5.801 -0.430) 5.971 3.619 ( -3.328 -0.078 4.200) 5.359 3.758 ( -1.496 -5.852 -1.637) 6.258 3.981 ( -1.515 -4.235 -0.418) 4.517 4.980 ( 0.597 3.897 0.566) 3.983 5.382 ( 6.040 -2.620 1.839) 6.836 5.405 ( -1.471 3.857 0.830) 4.211 5.455 ( 0.045 5.588 -0.236) 5.594 5.591 ( 1.887 2.820 0.775) 3.481 5.886 ( 3.839 2.199 0.299) 4.434 5.959 ( 1.504 0.170 0.549) 1.611 6.034 ( -1.023 -1.473 0.131) 1.799 6.111 ( -1.974 1.627 0.521) 2.611 6.200 ( -3.692 -3.405 -1.957) 5.390 6.253 ( 0.885 -1.599 -0.555) 1.910 6.322 ( -1.644 0.553 -0.382) 1.776 6.347 ( -2.973 0.633 0.346) 3.059 6.392 ( 1.474 -0.337 -0.256) 1.533 6.494 ( 0.655 -1.161 -0.076) 1.335 6.534 ( 1.168 -1.531 0.218) 1.938 6.571 ( -0.343 -2.247 -0.269) 2.289 6.609 ( -1.340 -1.098 0.013) 1.733======================= Grid point 305 (67/70) =======================q-point: (-0.50 0.12 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 2.00e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.007 ( -5.527 -3.013 -3.373) 7.142 1.114 ( 6.141 7.712 3.796) 10.564 1.344 ( -3.361 -0.792 0.200) 3.459 1.528 ( -2.611 -5.770 -1.192) 6.444 1.593 ( -6.549 2.619 0.806) 7.099 1.645 ( 4.685 0.667 0.151) 4.735 1.781 ( 3.018 4.262 -0.936) 5.306 1.817 ( 0.775 2.211 0.025) 2.343 2.064 ( -3.792 -0.824 -3.040) 4.929 2.165 ( -1.480 -0.748 -3.836) 4.179 2.449 ( 2.514 -1.523 1.342) 3.232 2.563 ( 0.360 -4.071 2.113) 4.601 2.650 ( 2.658 -0.396 0.203) 2.695 3.046 ( 2.441 -2.098 0.109) 3.221 3.361 ( -4.937 4.002 0.236) 6.359 3.653 ( 4.450 4.418 1.661) 6.487 3.733 ( 3.864 -3.177 -0.052) 5.003 3.983 ( 4.540 -0.807 -0.567) 4.646 4.985 ( -3.115 1.408 0.081) 3.419 5.342 ( -4.360 -2.183 3.747) 6.149 5.434 ( -1.048 -0.320 -0.075) 1.098 5.457 ( -3.526 1.815 -0.430) 3.989 5.594 ( -3.270 -0.297 0.614) 3.340 5.894 ( -2.961 -1.953 -0.256) 3.556 5.975 ( -1.009 -1.513 -0.927) 2.041 6.034 ( 2.692 0.334 0.175) 2.719 6.108 ( -0.476 2.372 0.709) 2.521 6.166 ( 1.820 1.117 0.664) 2.237 6.269 ( 2.639 -0.930 -1.648) 3.247 6.317 ( 0.424 1.607 -0.067) 1.663 6.353 ( 0.617 2.689 -0.174) 2.764 6.394 ( 0.100 -1.114 -0.490) 1.221 6.487 ( 0.115 -1.150 0.511) 1.263 6.533 ( 0.431 -1.867 0.313) 1.942 6.574 ( 2.748 -0.857 -0.423) 2.909 6.610 ( 1.505 0.631 -0.161) 1.640======================= Grid point 306 (68/70) =======================q-point: (-0.38 0.12 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 2.00e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.911 ( -0.716 -2.256 0.681) 2.463 1.215 ( -8.506 -1.102 1.850) 8.774 1.313 ( 3.963 5.908 0.939) 7.175 1.398 ( -5.953 -2.708 -1.302) 6.669 1.522 ( -0.193 -0.231 -0.294) 0.421 1.744 ( 1.173 -0.314 -1.065) 1.616 1.804 ( -0.956 -0.253 -2.032) 2.260 1.900 ( 2.546 1.641 0.117) 3.032 1.980 ( -2.720 1.363 -2.080) 3.685 2.073 ( -1.251 -5.166 -4.245) 6.802 2.495 ( 2.944 -0.780 1.884) 3.581 2.628 ( 6.615 2.252 2.049) 7.282 2.662 ( -0.863 1.311 -0.073) 1.571 3.084 ( 3.536 -0.781 0.175) 3.626 3.300 ( -4.750 1.368 0.203) 4.948 3.786 ( 5.495 0.489 -0.833) 5.579 3.846 ( 12.518 0.559 1.985) 12.687 4.092 ( 6.493 2.564 -0.511) 7.000 4.914 ( -5.016 -1.217 0.124) 5.163 5.206 ( -10.504 -0.757 3.006) 10.952 5.349 ( -6.160 -1.369 0.170) 6.313 5.381 ( -6.218 -0.589 0.396) 6.259 5.519 ( -4.261 -1.196 -0.229) 4.432 5.777 ( -6.769 -2.424 -0.812) 7.235 5.988 ( 2.034 0.743 -0.376) 2.197 6.029 ( -0.008 -0.466 -0.388) 0.607 6.185 ( 4.457 1.161 0.961) 4.705 6.215 ( 1.841 1.290 1.461) 2.681 6.304 ( -1.671 -0.698 1.015) 2.076 6.333 ( 1.178 0.105 -1.585) 1.978 6.365 ( 2.871 0.818 -0.331) 3.004 6.448 ( 3.920 2.306 -0.464) 4.571 6.481 ( 0.192 -0.722 0.123) 0.758 6.536 ( 1.736 -0.581 0.080) 1.833 6.625 ( 3.470 -0.294 0.206) 3.488 6.652 ( 2.393 0.732 -0.155) 2.507======================= Grid point 311 (69/70) =======================q-point: ( 0.25 0.25 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 2.00e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 290Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.944 ( 0.970 6.988 0.225) 7.059 1.277 ( 1.646 -5.737 -0.915) 6.038 1.337 ( 1.803 -2.579 1.969) 3.712 1.392 ( -4.551 4.175 0.384) 6.188 1.568 ( 3.040 5.731 -0.763) 6.532 1.734 ( -0.247 -3.612 0.115) 3.623 1.811 ( 0.075 0.849 -1.134) 1.418 1.918 ( 3.094 0.552 0.918) 3.274 2.022 ( -0.833 2.618 -1.381) 3.075 2.087 ( 1.120 7.821 -3.976) 8.845 2.434 ( -0.160 -5.217 0.741) 5.272 2.550 ( -1.743 -3.449 0.466) 3.892 2.644 ( -2.495 -4.237 0.177) 4.921 3.024 ( -1.358 -2.346 0.187) 2.717 3.413 ( 3.780 5.862 -0.214) 6.978 3.669 ( -4.872 -2.983 2.941) 6.425 3.722 ( -0.219 -5.005 -1.058) 5.120 3.973 ( -4.306 -7.331 -0.602) 8.523 5.006 ( 3.022 5.635 0.740) 6.437 5.297 ( -0.085 -1.223 2.525) 2.807 5.449 ( 3.017 5.743 0.286) 6.494 5.491 ( 3.665 6.069 0.063) 7.090 5.577 ( 1.563 2.813 0.470) 3.252 5.862 ( 1.947 4.299 -0.438) 4.740 5.958 ( -1.075 -0.734 -0.206) 1.318 6.037 ( -0.688 -1.111 0.037) 1.307 6.128 ( -0.058 -0.658 0.807) 1.043 6.212 ( 1.711 -2.221 0.236) 2.814 6.238 ( -3.898 -2.558 -1.018) 4.773 6.351 ( 1.163 1.044 -0.569) 1.663 6.359 ( -0.441 -0.415 -0.307) 0.678 6.418 ( -1.674 -0.337 -0.012) 1.708 6.444 ( -0.554 -3.068 0.054) 3.118 6.519 ( -0.010 -0.357 0.009) 0.357 6.563 ( -1.753 -2.706 -0.175) 3.229 6.616 ( -1.060 -1.734 -0.097) 2.034======================= Grid point 312 (70/70) =======================q-point: ( 0.38 0.25 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 2.00e-05 2.00e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.060 ( 1.148 5.754 -0.227) 5.872 1.157 ( -6.291 0.820 -1.020) 6.426 1.310 ( 4.971 -7.065 -0.586) 8.658 1.449 ( 1.194 0.330 3.293) 3.518 1.654 ( 1.023 0.725 -0.681) 1.426 1.667 ( -1.732 -0.643 -0.930) 2.068 1.817 ( -0.554 1.182 -0.962) 1.622 1.914 ( -6.885 9.865 0.547) 12.042 2.067 ( 1.909 -2.650 -1.411) 3.558 2.200 ( -0.041 5.782 -1.014) 5.870 2.378 ( 1.636 -8.496 0.090) 8.652 2.518 ( 1.092 -1.381 -0.065) 1.762 2.563 ( 2.085 -3.146 -0.060) 3.775 3.001 ( 0.737 -1.302 0.043) 1.497 3.486 ( -3.473 5.582 0.507) 6.594 3.619 ( 3.272 -4.083 1.732) 5.512 3.708 ( -3.126 4.192 -0.539) 5.256 3.871 ( 3.759 -6.350 -0.546) 7.399 5.081 ( -3.440 6.094 0.873) 7.052 5.258 ( 4.087 -7.305 1.963) 8.598 5.514 ( -2.973 5.301 0.428) 6.093 5.563 ( -2.610 4.182 0.104) 4.931 5.607 ( 1.009 -1.659 1.056) 2.210 5.904 ( 0.069 0.043 -0.279) 0.291 5.967 ( 1.577 -0.006 0.013) 1.577 5.986 ( -0.159 -1.636 0.204) 1.656 6.139 ( 0.102 -1.410 -0.121) 1.419 6.183 ( -1.828 3.215 0.034) 3.699 6.229 ( 0.927 -1.144 -1.302) 1.966 6.347 ( -1.958 1.180 0.301) 2.305 6.363 ( 0.866 2.108 -0.424) 2.318 6.381 ( -0.344 -0.643 -0.496) 0.882 6.439 ( 2.343 -4.238 -0.007) 4.843 6.516 ( -0.033 -0.112 0.317) 0.338 6.533 ( 0.836 -1.345 -0.530) 1.670 6.597 ( 0.208 -0.286 -0.105) 0.369=================== 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 10.0 108.134 108.134 34.812 -0.000 0.000 -0.000 3/20736 20.0 36.720 36.720 10.244 -0.000 0.000 -0.000 3/20736 30.0 20.600 20.600 5.945 -0.000 -0.000 -0.000 3/20736 40.0 14.232 14.232 4.210 -0.000 -0.000 -0.000 3/20736 50.0 10.919 10.919 3.271 -0.000 -0.000 -0.000 3/20736 60.0 8.899 8.899 2.683 -0.000 -0.000 -0.000 3/20736 70.0 7.540 7.540 2.280 -0.000 -0.000 -0.000 3/20736 80.0 6.560 6.560 1.985 -0.000 -0.000 -0.000 3/20736 90.0 5.818 5.818 1.761 -0.000 -0.000 -0.000 3/20736 100.0 5.236 5.236 1.583 -0.000 -0.000 -0.000 3/20736 110.0 4.765 4.765 1.439 -0.000 -0.000 -0.000 3/20736 120.0 4.376 4.376 1.319 -0.000 -0.000 -0.000 3/20736 130.0 4.048 4.048 1.219 -0.000 -0.000 -0.000 3/20736 140.0 3.768 3.768 1.133 -0.000 -0.000 -0.000 3/20736 150.0 3.526 3.526 1.058 -0.000 -0.000 -0.000 3/20736 160.0 3.314 3.314 0.993 -0.000 -0.000 -0.000 3/20736 170.0 3.126 3.126 0.935 -0.000 -0.000 -0.000 3/20736 180.0 2.960 2.960 0.884 -0.000 -0.000 -0.000 3/20736 190.0 2.811 2.811 0.838 -0.000 -0.000 -0.000 3/20736 200.0 2.676 2.676 0.797 -0.000 -0.000 -0.000 3/20736 210.0 2.554 2.554 0.760 -0.000 -0.000 -0.000 3/20736 220.0 2.443 2.443 0.726 -0.000 -0.000 -0.000 3/20736 230.0 2.342 2.342 0.695 -0.000 -0.000 -0.000 3/20736 240.0 2.248 2.248 0.666 -0.000 -0.000 -0.000 3/20736 250.0 2.162 2.162 0.640 -0.000 -0.000 -0.000 3/20736 260.0 2.083 2.083 0.616 -0.000 -0.000 -0.000 3/20736 270.0 2.009 2.009 0.594 -0.000 -0.000 -0.000 3/20736 280.0 1.940 1.940 0.573 -0.000 -0.000 -0.000 3/20736 290.0 1.876 1.876 0.553 -0.000 -0.000 -0.000 3/20736 300.0 1.816 1.816 0.535 -0.000 -0.000 -0.000 3/20736 310.0 1.760 1.760 0.518 -0.000 -0.000 -0.000 3/20736 320.0 1.708 1.708 0.502 -0.000 -0.000 -0.000 3/20736 330.0 1.658 1.658 0.487 -0.000 -0.000 -0.000 3/20736 340.0 1.611 1.611 0.473 -0.000 -0.000 -0.000 3/20736 350.0 1.567 1.567 0.460 -0.000 -0.000 -0.000 3/20736 360.0 1.525 1.525 0.447 -0.000 -0.000 -0.000 3/20736 370.0 1.486 1.486 0.435 -0.000 -0.000 -0.000 3/20736 380.0 1.448 1.448 0.424 -0.000 -0.000 -0.000 3/20736 390.0 1.412 1.412 0.413 -0.000 -0.000 -0.000 3/20736 400.0 1.378 1.378 0.403 -0.000 -0.000 -0.000 3/20736 410.0 1.346 1.346 0.393 -0.000 -0.000 -0.000 3/20736 420.0 1.315 1.315 0.384 -0.000 -0.000 -0.000 3/20736 430.0 1.286 1.286 0.375 -0.000 -0.000 -0.000 3/20736 440.0 1.258 1.258 0.367 -0.000 -0.000 -0.000 3/20736 450.0 1.231 1.231 0.359 -0.000 -0.000 -0.000 3/20736 460.0 1.205 1.205 0.351 -0.000 -0.000 -0.000 3/20736 470.0 1.180 1.180 0.344 -0.000 -0.000 -0.000 3/20736 480.0 1.157 1.157 0.337 -0.000 -0.000 -0.000 3/20736 490.0 1.134 1.134 0.330 -0.000 -0.000 -0.000 3/20736 500.0 1.112 1.112 0.324 -0.000 -0.000 -0.000 3/20736 510.0 1.091 1.091 0.317 -0.000 -0.000 -0.000 3/20736 520.0 1.071 1.071 0.311 -0.000 -0.000 -0.000 3/20736 530.0 1.051 1.051 0.305 -0.000 -0.000 -0.000 3/20736 540.0 1.032 1.032 0.300 -0.000 -0.000 -0.000 3/20736 550.0 1.014 1.014 0.294 -0.000 -0.000 -0.000 3/20736 560.0 0.997 0.997 0.289 -0.000 -0.000 -0.000 3/20736 570.0 0.980 0.980 0.284 -0.000 -0.000 -0.000 3/20736 580.0 0.963 0.963 0.279 -0.000 -0.000 -0.000 3/20736 590.0 0.948 0.948 0.275 -0.000 -0.000 -0.000 3/20736 600.0 0.932 0.932 0.270 -0.000 -0.000 -0.000 3/20736 610.0 0.917 0.917 0.266 -0.000 -0.000 -0.000 3/20736 620.0 0.903 0.903 0.262 -0.000 -0.000 -0.000 3/20736 630.0 0.889 0.889 0.258 -0.000 -0.000 -0.000 3/20736 640.0 0.876 0.876 0.254 -0.000 -0.000 -0.000 3/20736 650.0 0.863 0.863 0.250 -0.000 -0.000 -0.000 3/20736 660.0 0.850 0.850 0.246 -0.000 -0.000 -0.000 3/20736 670.0 0.838 0.838 0.242 -0.000 -0.000 -0.000 3/20736 680.0 0.826 0.826 0.239 -0.000 -0.000 -0.000 3/20736 690.0 0.814 0.814 0.235 -0.000 -0.000 -0.000 3/20736 700.0 0.803 0.803 0.232 -0.000 -0.000 -0.000 3/20736 710.0 0.792 0.792 0.229 -0.000 -0.000 -0.000 3/20736 720.0 0.781 0.781 0.226 -0.000 -0.000 -0.000 3/20736 730.0 0.771 0.771 0.223 -0.000 -0.000 -0.000 3/20736 740.0 0.761 0.761 0.220 -0.000 -0.000 -0.000 3/20736 750.0 0.751 0.751 0.217 -0.000 -0.000 -0.000 3/20736 760.0 0.741 0.741 0.214 -0.000 -0.000 -0.000 3/20736 770.0 0.732 0.732 0.211 -0.000 -0.000 -0.000 3/20736 780.0 0.723 0.723 0.208 -0.000 -0.000 -0.000 3/20736 790.0 0.714 0.714 0.206 -0.000 -0.000 -0.000 3/20736 800.0 0.705 0.705 0.203 -0.000 -0.000 -0.000 3/20736 810.0 0.697 0.697 0.201 -0.000 -0.000 -0.000 3/20736 820.0 0.688 0.688 0.198 -0.000 -0.000 -0.000 3/20736 830.0 0.680 0.680 0.196 -0.000 -0.000 -0.000 3/20736 840.0 0.672 0.672 0.194 -0.000 -0.000 -0.000 3/20736 850.0 0.665 0.665 0.191 -0.000 -0.000 -0.000 3/20736 860.0 0.657 0.657 0.189 -0.000 -0.000 -0.000 3/20736 870.0 0.650 0.650 0.187 -0.000 -0.000 -0.000 3/20736 880.0 0.643 0.643 0.185 -0.000 -0.000 -0.000 3/20736 890.0 0.636 0.636 0.183 -0.000 -0.000 -0.000 3/20736 900.0 0.629 0.629 0.181 -0.000 -0.000 -0.000 3/20736 910.0 0.622 0.622 0.179 -0.000 -0.000 -0.000 3/20736 920.0 0.615 0.615 0.177 -0.000 -0.000 -0.000 3/20736 930.0 0.609 0.609 0.175 -0.000 -0.000 -0.000 3/20736 940.0 0.603 0.603 0.173 -0.000 -0.000 -0.000 3/20736 950.0 0.596 0.596 0.172 -0.000 -0.000 -0.000 3/20736 960.0 0.590 0.590 0.170 -0.000 -0.000 -0.000 3/20736 970.0 0.584 0.584 0.168 -0.000 -0.000 -0.000 3/20736 980.0 0.579 0.579 0.166 -0.000 -0.000 -0.000 3/20736 990.0 0.573 0.573 0.165 -0.000 -0.000 -0.000 3/20736 1000.0 0.567 0.567 0.163 -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 2026-01-08 10:16:47]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|