----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:15:33]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.691578749999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.519177309999998 0.000000000000000 c 0.000000000000000 0.000000000000000 9.116718610000000 Atomic positions (fractional): *1 Cl 0.85859186960254 0.75000000000000 0.06890841944529 35.453 2 Cl 0.64140813039746 0.25000000000000 0.56890841944530 35.453 3 Cl 0.35859186960254 0.75000000000000 0.43109158055470 35.453 4 Cl 0.14140813039746 0.25000000000000 0.93109158055470 35.453 *5 Br 0.97188567891954 0.75000000000000 0.66802362206461 79.904 6 Br 0.52811432108046 0.25000000000000 0.16802362206461 79.904 7 Br 0.47188567891954 0.75000000000000 0.83197637793539 79.904 8 Br 0.02811432108046 0.25000000000000 0.33197637793539 79.904 *9 Pb 0.25272420554962 0.25000000000000 0.60705131317210 207.200 10 Pb 0.74727579445038 0.75000000000000 0.39294868682791 207.200 11 Pb 0.75272420554962 0.25000000000000 0.89294868682790 207.200 12 Pb 0.24727579445038 0.75000000000000 0.10705131317210 207.200 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.691578749999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.519177309999998 0.000000000000000 c 0.000000000000000 0.000000000000000 9.116718610000000 Atomic positions (fractional): *1 Cl 0.85859186960254 0.75000000000000 0.06890841944529 35.453 > 1 2 Cl 0.64140813039746 0.25000000000000 0.56890841944530 35.453 > 2 3 Cl 0.35859186960254 0.75000000000000 0.43109158055470 35.453 > 3 4 Cl 0.14140813039746 0.25000000000000 0.93109158055470 35.453 > 4 *5 Br 0.97188567891954 0.75000000000000 0.66802362206461 79.904 > 5 6 Br 0.52811432108046 0.25000000000000 0.16802362206461 79.904 > 6 7 Br 0.47188567891954 0.75000000000000 0.83197637793539 79.904 > 7 8 Br 0.02811432108046 0.25000000000000 0.33197637793539 79.904 > 8 *9 Pb 0.25272420554962 0.25000000000000 0.60705131317210 207.200 > 9 10 Pb 0.74727579445038 0.75000000000000 0.39294868682791 207.200 > 10 11 Pb 0.75272420554962 0.25000000000000 0.89294868682790 207.200 > 11 12 Pb 0.24727579445038 0.75000000000000 0.10705131317210 207.200 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.383157499999998 0.000000000000000 0.000000000000000 b 0.000000000000000 13.557531929999994 0.000000000000000 c 0.000000000000000 0.000000000000000 18.233437219999999 Atomic positions (fractional): *1 Cl 0.42929593480127 0.25000000000000 0.03445420972265 35.453 > 1 2 Cl 0.92929593480127 0.25000000000000 0.03445420972265 35.453 > 1 3 Cl 0.42929593480127 0.58333333333333 0.03445420972265 35.453 > 1 4 Cl 0.92929593480127 0.58333333333333 0.03445420972265 35.453 > 1 5 Cl 0.42929593480127 0.91666666666667 0.03445420972265 35.453 > 1 6 Cl 0.92929593480127 0.91666666666667 0.03445420972265 35.453 > 1 7 Cl 0.42929593480127 0.25000000000000 0.53445420972265 35.453 > 1 8 Cl 0.92929593480127 0.25000000000000 0.53445420972265 35.453 > 1 9 Cl 0.42929593480127 0.58333333333333 0.53445420972265 35.453 > 1 10 Cl 0.92929593480127 0.58333333333333 0.53445420972265 35.453 > 1 11 Cl 0.42929593480127 0.91666666666667 0.53445420972265 35.453 > 1 12 Cl 0.92929593480127 0.91666666666667 0.53445420972265 35.453 > 1 13 Cl 0.32070406519873 0.08333333333333 0.28445420972265 35.453 > 2 14 Cl 0.82070406519873 0.08333333333333 0.28445420972265 35.453 > 2 15 Cl 0.32070406519873 0.41666666666667 0.28445420972265 35.453 > 2 16 Cl 0.82070406519873 0.41666666666667 0.28445420972265 35.453 > 2 17 Cl 0.32070406519873 0.75000000000000 0.28445420972265 35.453 > 2 18 Cl 0.82070406519873 0.75000000000000 0.28445420972265 35.453 > 2 19 Cl 0.32070406519873 0.08333333333333 0.78445420972265 35.453 > 2 20 Cl 0.82070406519873 0.08333333333333 0.78445420972265 35.453 > 2 21 Cl 0.32070406519873 0.41666666666667 0.78445420972265 35.453 > 2 22 Cl 0.82070406519873 0.41666666666667 0.78445420972265 35.453 > 2 23 Cl 0.32070406519873 0.75000000000000 0.78445420972265 35.453 > 2 24 Cl 0.82070406519873 0.75000000000000 0.78445420972265 35.453 > 2 25 Cl 0.17929593480127 0.25000000000000 0.21554579027735 35.453 > 3 26 Cl 0.67929593480127 0.25000000000000 0.21554579027735 35.453 > 3 27 Cl 0.17929593480127 0.58333333333333 0.21554579027735 35.453 > 3 28 Cl 0.67929593480127 0.58333333333333 0.21554579027735 35.453 > 3 29 Cl 0.17929593480127 0.91666666666667 0.21554579027735 35.453 > 3 30 Cl 0.67929593480127 0.91666666666667 0.21554579027735 35.453 > 3 31 Cl 0.17929593480127 0.25000000000000 0.71554579027735 35.453 > 3 32 Cl 0.67929593480127 0.25000000000000 0.71554579027735 35.453 > 3 33 Cl 0.17929593480127 0.58333333333333 0.71554579027735 35.453 > 3 34 Cl 0.67929593480127 0.58333333333333 0.71554579027735 35.453 > 3 35 Cl 0.17929593480127 0.91666666666667 0.71554579027735 35.453 > 3 36 Cl 0.67929593480127 0.91666666666667 0.71554579027735 35.453 > 3 37 Cl 0.07070406519873 0.08333333333333 0.46554579027735 35.453 > 4 38 Cl 0.57070406519873 0.08333333333333 0.46554579027735 35.453 > 4 39 Cl 0.07070406519873 0.41666666666667 0.46554579027735 35.453 > 4 40 Cl 0.57070406519873 0.41666666666667 0.46554579027735 35.453 > 4 41 Cl 0.07070406519873 0.75000000000000 0.46554579027735 35.453 > 4 42 Cl 0.57070406519873 0.75000000000000 0.46554579027735 35.453 > 4 43 Cl 0.07070406519873 0.08333333333333 0.96554579027735 35.453 > 4 44 Cl 0.57070406519873 0.08333333333333 0.96554579027735 35.453 > 4 45 Cl 0.07070406519873 0.41666666666667 0.96554579027735 35.453 > 4 46 Cl 0.57070406519873 0.41666666666667 0.96554579027735 35.453 > 4 47 Cl 0.07070406519873 0.75000000000000 0.96554579027735 35.453 > 4 48 Cl 0.57070406519873 0.75000000000000 0.96554579027735 35.453 > 4 *49 Br 0.48594283945977 0.25000000000000 0.33401181103231 79.904 > 5 50 Br 0.98594283945977 0.25000000000000 0.33401181103231 79.904 > 5 51 Br 0.48594283945977 0.58333333333333 0.33401181103231 79.904 > 5 52 Br 0.98594283945977 0.58333333333333 0.33401181103231 79.904 > 5 53 Br 0.48594283945977 0.91666666666667 0.33401181103231 79.904 > 5 54 Br 0.98594283945977 0.91666666666667 0.33401181103231 79.904 > 5 55 Br 0.48594283945977 0.25000000000000 0.83401181103231 79.904 > 5 56 Br 0.98594283945977 0.25000000000000 0.83401181103231 79.904 > 5 57 Br 0.48594283945977 0.58333333333333 0.83401181103231 79.904 > 5 58 Br 0.98594283945977 0.58333333333333 0.83401181103231 79.904 > 5 59 Br 0.48594283945977 0.91666666666667 0.83401181103231 79.904 > 5 60 Br 0.98594283945977 0.91666666666667 0.83401181103231 79.904 > 5 61 Br 0.26405716054023 0.08333333333333 0.08401181103231 79.904 > 6 62 Br 0.76405716054023 0.08333333333333 0.08401181103231 79.904 > 6 63 Br 0.26405716054023 0.41666666666667 0.08401181103231 79.904 > 6 64 Br 0.76405716054023 0.41666666666667 0.08401181103231 79.904 > 6 65 Br 0.26405716054023 0.75000000000000 0.08401181103231 79.904 > 6 66 Br 0.76405716054023 0.75000000000000 0.08401181103231 79.904 > 6 67 Br 0.26405716054023 0.08333333333333 0.58401181103231 79.904 > 6 68 Br 0.76405716054023 0.08333333333333 0.58401181103231 79.904 > 6 69 Br 0.26405716054023 0.41666666666667 0.58401181103231 79.904 > 6 70 Br 0.76405716054023 0.41666666666667 0.58401181103231 79.904 > 6 71 Br 0.26405716054023 0.75000000000000 0.58401181103231 79.904 > 6 72 Br 0.76405716054023 0.75000000000000 0.58401181103231 79.904 > 6 73 Br 0.23594283945977 0.25000000000000 0.41598818896769 79.904 > 7 74 Br 0.73594283945977 0.25000000000000 0.41598818896769 79.904 > 7 75 Br 0.23594283945977 0.58333333333333 0.41598818896769 79.904 > 7 76 Br 0.73594283945977 0.58333333333333 0.41598818896769 79.904 > 7 77 Br 0.23594283945977 0.91666666666667 0.41598818896769 79.904 > 7 78 Br 0.73594283945977 0.91666666666667 0.41598818896769 79.904 > 7 79 Br 0.23594283945977 0.25000000000000 0.91598818896769 79.904 > 7 80 Br 0.73594283945977 0.25000000000000 0.91598818896769 79.904 > 7 81 Br 0.23594283945977 0.58333333333333 0.91598818896769 79.904 > 7 82 Br 0.73594283945977 0.58333333333333 0.91598818896769 79.904 > 7 83 Br 0.23594283945977 0.91666666666667 0.91598818896769 79.904 > 7 84 Br 0.73594283945977 0.91666666666667 0.91598818896769 79.904 > 7 85 Br 0.01405716054023 0.08333333333333 0.16598818896769 79.904 > 8 86 Br 0.51405716054023 0.08333333333333 0.16598818896769 79.904 > 8 87 Br 0.01405716054023 0.41666666666667 0.16598818896769 79.904 > 8 88 Br 0.51405716054023 0.41666666666667 0.16598818896769 79.904 > 8 89 Br 0.01405716054023 0.75000000000000 0.16598818896769 79.904 > 8 90 Br 0.51405716054023 0.75000000000000 0.16598818896769 79.904 > 8 91 Br 0.01405716054023 0.08333333333333 0.66598818896769 79.904 > 8 92 Br 0.51405716054023 0.08333333333333 0.66598818896769 79.904 > 8 93 Br 0.01405716054023 0.41666666666667 0.66598818896769 79.904 > 8 94 Br 0.51405716054023 0.41666666666667 0.66598818896769 79.904 > 8 95 Br 0.01405716054023 0.75000000000000 0.66598818896769 79.904 > 8 96 Br 0.51405716054023 0.75000000000000 0.66598818896769 79.904 > 8 *97 Pb 0.12636210277481 0.08333333333333 0.30352565658605 207.200 > 9 98 Pb 0.62636210277481 0.08333333333333 0.30352565658605 207.200 > 9 99 Pb 0.12636210277481 0.41666666666667 0.30352565658605 207.200 > 9 100 Pb 0.62636210277481 0.41666666666667 0.30352565658605 207.200 > 9 101 Pb 0.12636210277481 0.75000000000000 0.30352565658605 207.200 > 9 102 Pb 0.62636210277481 0.75000000000000 0.30352565658605 207.200 > 9 103 Pb 0.12636210277481 0.08333333333333 0.80352565658605 207.200 > 9 104 Pb 0.62636210277481 0.08333333333333 0.80352565658605 207.200 > 9 105 Pb 0.12636210277481 0.41666666666667 0.80352565658605 207.200 > 9 106 Pb 0.62636210277481 0.41666666666667 0.80352565658605 207.200 > 9 107 Pb 0.12636210277481 0.75000000000000 0.80352565658605 207.200 > 9 108 Pb 0.62636210277481 0.75000000000000 0.80352565658605 207.200 > 9 109 Pb 0.37363789722519 0.25000000000000 0.19647434341395 207.200 > 10 110 Pb 0.87363789722519 0.25000000000000 0.19647434341395 207.200 > 10 111 Pb 0.37363789722519 0.58333333333333 0.19647434341395 207.200 > 10 112 Pb 0.87363789722519 0.58333333333333 0.19647434341395 207.200 > 10 113 Pb 0.37363789722519 0.91666666666667 0.19647434341395 207.200 > 10 114 Pb 0.87363789722519 0.91666666666667 0.19647434341395 207.200 > 10 115 Pb 0.37363789722519 0.25000000000000 0.69647434341395 207.200 > 10 116 Pb 0.87363789722519 0.25000000000000 0.69647434341395 207.200 > 10 117 Pb 0.37363789722519 0.58333333333333 0.69647434341395 207.200 > 10 118 Pb 0.87363789722519 0.58333333333333 0.69647434341395 207.200 > 10 119 Pb 0.37363789722519 0.91666666666667 0.69647434341395 207.200 > 10 120 Pb 0.87363789722519 0.91666666666667 0.69647434341395 207.200 > 10 121 Pb 0.37636210277481 0.08333333333333 0.44647434341395 207.200 > 11 122 Pb 0.87636210277481 0.08333333333333 0.44647434341395 207.200 > 11 123 Pb 0.37636210277481 0.41666666666667 0.44647434341395 207.200 > 11 124 Pb 0.87636210277481 0.41666666666667 0.44647434341395 207.200 > 11 125 Pb 0.37636210277481 0.75000000000000 0.44647434341395 207.200 > 11 126 Pb 0.87636210277481 0.75000000000000 0.44647434341395 207.200 > 11 127 Pb 0.37636210277481 0.08333333333333 0.94647434341395 207.200 > 11 128 Pb 0.87636210277481 0.08333333333333 0.94647434341395 207.200 > 11 129 Pb 0.37636210277481 0.41666666666667 0.94647434341395 207.200 > 11 130 Pb 0.87636210277481 0.41666666666667 0.94647434341395 207.200 > 11 131 Pb 0.37636210277481 0.75000000000000 0.94647434341395 207.200 > 11 132 Pb 0.87636210277481 0.75000000000000 0.94647434341395 207.200 > 11 133 Pb 0.12363789722519 0.25000000000000 0.05352565658605 207.200 > 12 134 Pb 0.62363789722519 0.25000000000000 0.05352565658605 207.200 > 12 135 Pb 0.12363789722519 0.58333333333333 0.05352565658605 207.200 > 12 136 Pb 0.62363789722519 0.58333333333333 0.05352565658605 207.200 > 12 137 Pb 0.12363789722519 0.91666666666667 0.05352565658605 207.200 > 12 138 Pb 0.62363789722519 0.91666666666667 0.05352565658605 207.200 > 12 139 Pb 0.12363789722519 0.25000000000000 0.55352565658605 207.200 > 12 140 Pb 0.62363789722519 0.25000000000000 0.55352565658605 207.200 > 12 141 Pb 0.12363789722519 0.58333333333333 0.55352565658605 207.200 > 12 142 Pb 0.62363789722519 0.58333333333333 0.55352565658605 207.200 > 12 143 Pb 0.12363789722519 0.91666666666667 0.55352565658605 207.200 > 12 144 Pb 0.62363789722519 0.91666666666667 0.55352565658605 207.200 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.2937592 0.0000000 0.0000000 0.0000000 6.3716584 0.0000000 0.0000000 0.0000000 6.0668745 -------------------------- Born effective charges -------------------------- 1 Cl -1.8767917 0.0000000 -0.3868422 0.0000000 -2.0781484 0.0000000 -0.2121067 0.0000000 -2.0164507 2 Cl -1.8767917 0.0000000 0.3868422 0.0000000 -2.0781484 0.0000000 0.2121067 0.0000000 -2.0164507 3 Cl -1.8767917 0.0000000 0.3868422 0.0000000 -2.0781484 0.0000000 0.2121067 0.0000000 -2.0164507 4 Cl -1.8767917 0.0000000 -0.3868422 0.0000000 -2.0781484 0.0000000 -0.2121067 0.0000000 -2.0164507 5 Br -2.0177376 0.0000000 -0.0242631 0.0000000 -1.9595697 0.0000000 0.0562862 0.0000000 -1.7162206 6 Br -2.0177376 0.0000000 0.0242631 0.0000000 -1.9595697 0.0000000 -0.0562862 0.0000000 -1.7162206 7 Br -2.0177376 0.0000000 0.0242631 0.0000000 -1.9595697 0.0000000 -0.0562862 0.0000000 -1.7162206 8 Br -2.0177376 0.0000000 -0.0242631 0.0000000 -1.9595697 0.0000000 0.0562862 0.0000000 -1.7162206 9 Pb 3.8945293 0.0000000 0.0208987 0.0000000 4.0377181 0.0000000 -0.0061380 0.0000000 3.7326714 10 Pb 3.8945293 0.0000000 0.0208987 0.0000000 4.0377181 0.0000000 -0.0061380 0.0000000 3.7326714 11 Pb 3.8945293 0.0000000 -0.0208987 0.0000000 4.0377181 0.0000000 0.0061380 0.0000000 3.7326714 12 Pb 3.8945293 0.0000000 -0.0208987 0.0000000 4.0377181 0.0000000 0.0061380 0.0000000 3.7326714 ---------------------------------------------------------------------------- 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: 432/432 Permutation basis: 8352/8352 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1080 Number of blocks in projector: 1080 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 144 Use standard eigh solver. Tree of FC basis block matrices: - (1080, 1065), data: False |-- (144, 144), data: True |-- (144, 144), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (288, 282), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 240 - Time: 0.344 Solver_block: 200 / 240 - Time: 0.343 Solver_block: 240 / 240 - Time: 0.191 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.896 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 8352/8352 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1080 Number of blocks in projector: 1080 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 144 Use standard eigh solver. Tree of FC basis block matrices: - (1080, 1065), data: False |-- (144, 144), data: True |-- (144, 144), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (288, 282), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:15:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:15:45]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.691578749999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.519177309999998 0.000000000000000 c 0.000000000000000 0.000000000000000 9.116718610000000 Atomic positions (fractional): 1 Cl 0.85859186960254 0.75000000000000 0.06890841944529 35.453 2 Cl 0.64140813039746 0.25000000000000 0.56890841944530 35.453 3 Cl 0.35859186960254 0.75000000000000 0.43109158055470 35.453 4 Cl 0.14140813039746 0.25000000000000 0.93109158055470 35.453 5 Br 0.97188567891954 0.75000000000000 0.66802362206461 79.904 6 Br 0.52811432108046 0.25000000000000 0.16802362206461 79.904 7 Br 0.47188567891954 0.75000000000000 0.83197637793539 79.904 8 Br 0.02811432108046 0.25000000000000 0.33197637793539 79.904 9 Pb 0.25272420554962 0.25000000000000 0.60705131317210 207.200 10 Pb 0.74727579445038 0.75000000000000 0.39294868682791 207.200 11 Pb 0.75272420554962 0.25000000000000 0.89294868682790 207.200 12 Pb 0.24727579445038 0.75000000000000 0.10705131317210 207.200 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.383157499999998 0.000000000000000 0.000000000000000 b 0.000000000000000 13.557531929999994 0.000000000000000 c 0.000000000000000 0.000000000000000 18.233437219999999 Atomic positions (fractional): 1 Cl 0.42929593480127 0.25000000000000 0.03445420972265 35.453 > 1 2 Cl 0.92929593480127 0.25000000000000 0.03445420972265 35.453 > 1 3 Cl 0.42929593480127 0.58333333333333 0.03445420972265 35.453 > 1 4 Cl 0.92929593480127 0.58333333333333 0.03445420972265 35.453 > 1 5 Cl 0.42929593480127 0.91666666666667 0.03445420972265 35.453 > 1 6 Cl 0.92929593480127 0.91666666666667 0.03445420972265 35.453 > 1 7 Cl 0.42929593480127 0.25000000000000 0.53445420972265 35.453 > 1 8 Cl 0.92929593480127 0.25000000000000 0.53445420972265 35.453 > 1 9 Cl 0.42929593480127 0.58333333333333 0.53445420972265 35.453 > 1 10 Cl 0.92929593480127 0.58333333333333 0.53445420972265 35.453 > 1 11 Cl 0.42929593480127 0.91666666666667 0.53445420972265 35.453 > 1 12 Cl 0.92929593480127 0.91666666666667 0.53445420972265 35.453 > 1 13 Cl 0.32070406519873 0.08333333333333 0.28445420972265 35.453 > 13 14 Cl 0.82070406519873 0.08333333333333 0.28445420972265 35.453 > 13 15 Cl 0.32070406519873 0.41666666666667 0.28445420972265 35.453 > 13 16 Cl 0.82070406519873 0.41666666666667 0.28445420972265 35.453 > 13 17 Cl 0.32070406519873 0.75000000000000 0.28445420972265 35.453 > 13 18 Cl 0.82070406519873 0.75000000000000 0.28445420972265 35.453 > 13 19 Cl 0.32070406519873 0.08333333333333 0.78445420972265 35.453 > 13 20 Cl 0.82070406519873 0.08333333333333 0.78445420972265 35.453 > 13 21 Cl 0.32070406519873 0.41666666666667 0.78445420972265 35.453 > 13 22 Cl 0.82070406519873 0.41666666666667 0.78445420972265 35.453 > 13 23 Cl 0.32070406519873 0.75000000000000 0.78445420972265 35.453 > 13 24 Cl 0.82070406519873 0.75000000000000 0.78445420972265 35.453 > 13 25 Cl 0.17929593480127 0.25000000000000 0.21554579027735 35.453 > 25 26 Cl 0.67929593480127 0.25000000000000 0.21554579027735 35.453 > 25 27 Cl 0.17929593480127 0.58333333333333 0.21554579027735 35.453 > 25 28 Cl 0.67929593480127 0.58333333333333 0.21554579027735 35.453 > 25 29 Cl 0.17929593480127 0.91666666666667 0.21554579027735 35.453 > 25 30 Cl 0.67929593480127 0.91666666666667 0.21554579027735 35.453 > 25 31 Cl 0.17929593480127 0.25000000000000 0.71554579027735 35.453 > 25 32 Cl 0.67929593480127 0.25000000000000 0.71554579027735 35.453 > 25 33 Cl 0.17929593480127 0.58333333333333 0.71554579027735 35.453 > 25 34 Cl 0.67929593480127 0.58333333333333 0.71554579027735 35.453 > 25 35 Cl 0.17929593480127 0.91666666666667 0.71554579027735 35.453 > 25 36 Cl 0.67929593480127 0.91666666666667 0.71554579027735 35.453 > 25 37 Cl 0.07070406519873 0.08333333333333 0.46554579027735 35.453 > 37 38 Cl 0.57070406519873 0.08333333333333 0.46554579027735 35.453 > 37 39 Cl 0.07070406519873 0.41666666666667 0.46554579027735 35.453 > 37 40 Cl 0.57070406519873 0.41666666666667 0.46554579027735 35.453 > 37 41 Cl 0.07070406519873 0.75000000000000 0.46554579027735 35.453 > 37 42 Cl 0.57070406519873 0.75000000000000 0.46554579027735 35.453 > 37 43 Cl 0.07070406519873 0.08333333333333 0.96554579027735 35.453 > 37 44 Cl 0.57070406519873 0.08333333333333 0.96554579027735 35.453 > 37 45 Cl 0.07070406519873 0.41666666666667 0.96554579027735 35.453 > 37 46 Cl 0.57070406519873 0.41666666666667 0.96554579027735 35.453 > 37 47 Cl 0.07070406519873 0.75000000000000 0.96554579027735 35.453 > 37 48 Cl 0.57070406519873 0.75000000000000 0.96554579027735 35.453 > 37 49 Br 0.48594283945977 0.25000000000000 0.33401181103231 79.904 > 49 50 Br 0.98594283945977 0.25000000000000 0.33401181103231 79.904 > 49 51 Br 0.48594283945977 0.58333333333333 0.33401181103231 79.904 > 49 52 Br 0.98594283945977 0.58333333333333 0.33401181103231 79.904 > 49 53 Br 0.48594283945977 0.91666666666667 0.33401181103231 79.904 > 49 54 Br 0.98594283945977 0.91666666666667 0.33401181103231 79.904 > 49 55 Br 0.48594283945977 0.25000000000000 0.83401181103231 79.904 > 49 56 Br 0.98594283945977 0.25000000000000 0.83401181103231 79.904 > 49 57 Br 0.48594283945977 0.58333333333333 0.83401181103231 79.904 > 49 58 Br 0.98594283945977 0.58333333333333 0.83401181103231 79.904 > 49 59 Br 0.48594283945977 0.91666666666667 0.83401181103231 79.904 > 49 60 Br 0.98594283945977 0.91666666666667 0.83401181103231 79.904 > 49 61 Br 0.26405716054023 0.08333333333333 0.08401181103231 79.904 > 61 62 Br 0.76405716054023 0.08333333333333 0.08401181103231 79.904 > 61 63 Br 0.26405716054023 0.41666666666667 0.08401181103231 79.904 > 61 64 Br 0.76405716054023 0.41666666666667 0.08401181103231 79.904 > 61 65 Br 0.26405716054023 0.75000000000000 0.08401181103231 79.904 > 61 66 Br 0.76405716054023 0.75000000000000 0.08401181103231 79.904 > 61 67 Br 0.26405716054023 0.08333333333333 0.58401181103231 79.904 > 61 68 Br 0.76405716054023 0.08333333333333 0.58401181103231 79.904 > 61 69 Br 0.26405716054023 0.41666666666667 0.58401181103231 79.904 > 61 70 Br 0.76405716054023 0.41666666666667 0.58401181103231 79.904 > 61 71 Br 0.26405716054023 0.75000000000000 0.58401181103231 79.904 > 61 72 Br 0.76405716054023 0.75000000000000 0.58401181103231 79.904 > 61 73 Br 0.23594283945977 0.25000000000000 0.41598818896769 79.904 > 73 74 Br 0.73594283945977 0.25000000000000 0.41598818896769 79.904 > 73 75 Br 0.23594283945977 0.58333333333333 0.41598818896769 79.904 > 73 76 Br 0.73594283945977 0.58333333333333 0.41598818896769 79.904 > 73 77 Br 0.23594283945977 0.91666666666667 0.41598818896769 79.904 > 73 78 Br 0.73594283945977 0.91666666666667 0.41598818896769 79.904 > 73 79 Br 0.23594283945977 0.25000000000000 0.91598818896769 79.904 > 73 80 Br 0.73594283945977 0.25000000000000 0.91598818896769 79.904 > 73 81 Br 0.23594283945977 0.58333333333333 0.91598818896769 79.904 > 73 82 Br 0.73594283945977 0.58333333333333 0.91598818896769 79.904 > 73 83 Br 0.23594283945977 0.91666666666667 0.91598818896769 79.904 > 73 84 Br 0.73594283945977 0.91666666666667 0.91598818896769 79.904 > 73 85 Br 0.01405716054023 0.08333333333333 0.16598818896769 79.904 > 85 86 Br 0.51405716054023 0.08333333333333 0.16598818896769 79.904 > 85 87 Br 0.01405716054023 0.41666666666667 0.16598818896769 79.904 > 85 88 Br 0.51405716054023 0.41666666666667 0.16598818896769 79.904 > 85 89 Br 0.01405716054023 0.75000000000000 0.16598818896769 79.904 > 85 90 Br 0.51405716054023 0.75000000000000 0.16598818896769 79.904 > 85 91 Br 0.01405716054023 0.08333333333333 0.66598818896769 79.904 > 85 92 Br 0.51405716054023 0.08333333333333 0.66598818896769 79.904 > 85 93 Br 0.01405716054023 0.41666666666667 0.66598818896769 79.904 > 85 94 Br 0.51405716054023 0.41666666666667 0.66598818896769 79.904 > 85 95 Br 0.01405716054023 0.75000000000000 0.66598818896769 79.904 > 85 96 Br 0.51405716054023 0.75000000000000 0.66598818896769 79.904 > 85 97 Pb 0.12636210277481 0.08333333333333 0.30352565658605 207.200 > 97 98 Pb 0.62636210277481 0.08333333333333 0.30352565658605 207.200 > 97 99 Pb 0.12636210277481 0.41666666666667 0.30352565658605 207.200 > 97 100 Pb 0.62636210277481 0.41666666666667 0.30352565658605 207.200 > 97 101 Pb 0.12636210277481 0.75000000000000 0.30352565658605 207.200 > 97 102 Pb 0.62636210277481 0.75000000000000 0.30352565658605 207.200 > 97 103 Pb 0.12636210277481 0.08333333333333 0.80352565658605 207.200 > 97 104 Pb 0.62636210277481 0.08333333333333 0.80352565658605 207.200 > 97 105 Pb 0.12636210277481 0.41666666666667 0.80352565658605 207.200 > 97 106 Pb 0.62636210277481 0.41666666666667 0.80352565658605 207.200 > 97 107 Pb 0.12636210277481 0.75000000000000 0.80352565658605 207.200 > 97 108 Pb 0.62636210277481 0.75000000000000 0.80352565658605 207.200 > 97 109 Pb 0.37363789722519 0.25000000000000 0.19647434341395 207.200 > 109 110 Pb 0.87363789722519 0.25000000000000 0.19647434341395 207.200 > 109 111 Pb 0.37363789722519 0.58333333333333 0.19647434341395 207.200 > 109 112 Pb 0.87363789722519 0.58333333333333 0.19647434341395 207.200 > 109 113 Pb 0.37363789722519 0.91666666666667 0.19647434341395 207.200 > 109 114 Pb 0.87363789722519 0.91666666666667 0.19647434341395 207.200 > 109 115 Pb 0.37363789722519 0.25000000000000 0.69647434341395 207.200 > 109 116 Pb 0.87363789722519 0.25000000000000 0.69647434341395 207.200 > 109 117 Pb 0.37363789722519 0.58333333333333 0.69647434341395 207.200 > 109 118 Pb 0.87363789722519 0.58333333333333 0.69647434341395 207.200 > 109 119 Pb 0.37363789722519 0.91666666666667 0.69647434341395 207.200 > 109 120 Pb 0.87363789722519 0.91666666666667 0.69647434341395 207.200 > 109 121 Pb 0.37636210277481 0.08333333333333 0.44647434341395 207.200 > 121 122 Pb 0.87636210277481 0.08333333333333 0.44647434341395 207.200 > 121 123 Pb 0.37636210277481 0.41666666666667 0.44647434341395 207.200 > 121 124 Pb 0.87636210277481 0.41666666666667 0.44647434341395 207.200 > 121 125 Pb 0.37636210277481 0.75000000000000 0.44647434341395 207.200 > 121 126 Pb 0.87636210277481 0.75000000000000 0.44647434341395 207.200 > 121 127 Pb 0.37636210277481 0.08333333333333 0.94647434341395 207.200 > 121 128 Pb 0.87636210277481 0.08333333333333 0.94647434341395 207.200 > 121 129 Pb 0.37636210277481 0.41666666666667 0.94647434341395 207.200 > 121 130 Pb 0.87636210277481 0.41666666666667 0.94647434341395 207.200 > 121 131 Pb 0.37636210277481 0.75000000000000 0.94647434341395 207.200 > 121 132 Pb 0.87636210277481 0.75000000000000 0.94647434341395 207.200 > 121 133 Pb 0.12363789722519 0.25000000000000 0.05352565658605 207.200 > 133 134 Pb 0.62363789722519 0.25000000000000 0.05352565658605 207.200 > 133 135 Pb 0.12363789722519 0.58333333333333 0.05352565658605 207.200 > 133 136 Pb 0.62363789722519 0.58333333333333 0.05352565658605 207.200 > 133 137 Pb 0.12363789722519 0.91666666666667 0.05352565658605 207.200 > 133 138 Pb 0.62363789722519 0.91666666666667 0.05352565658605 207.200 > 133 139 Pb 0.12363789722519 0.25000000000000 0.55352565658605 207.200 > 133 140 Pb 0.62363789722519 0.25000000000000 0.55352565658605 207.200 > 133 141 Pb 0.12363789722519 0.58333333333333 0.55352565658605 207.200 > 133 142 Pb 0.62363789722519 0.58333333333333 0.55352565658605 207.200 > 133 143 Pb 0.12363789722519 0.91666666666667 0.55352565658605 207.200 > 133 144 Pb 0.62363789722519 0.91666666666667 0.55352565658605 207.200 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.2937592 0.0000000 0.0000000 0.0000000 6.3716584 0.0000000 0.0000000 0.0000000 6.0668745 -------------------------- Born effective charges -------------------------- 1 Cl -1.8767917 0.0000000 -0.3868422 0.0000000 -2.0781484 0.0000000 -0.2121067 0.0000000 -2.0164507 2 Cl -1.8767917 0.0000000 0.3868422 0.0000000 -2.0781484 0.0000000 0.2121067 0.0000000 -2.0164507 3 Cl -1.8767917 0.0000000 0.3868422 0.0000000 -2.0781484 0.0000000 0.2121067 0.0000000 -2.0164507 4 Cl -1.8767917 0.0000000 -0.3868422 0.0000000 -2.0781484 0.0000000 -0.2121067 0.0000000 -2.0164507 5 Br -2.0177376 0.0000000 -0.0242631 0.0000000 -1.9595697 0.0000000 0.0562862 0.0000000 -1.7162206 6 Br -2.0177376 0.0000000 0.0242631 0.0000000 -1.9595697 0.0000000 -0.0562862 0.0000000 -1.7162206 7 Br -2.0177376 0.0000000 0.0242631 0.0000000 -1.9595697 0.0000000 -0.0562862 0.0000000 -1.7162206 8 Br -2.0177376 0.0000000 -0.0242631 0.0000000 -1.9595697 0.0000000 0.0562862 0.0000000 -1.7162206 9 Pb 3.8945293 0.0000000 0.0208987 0.0000000 4.0377181 0.0000000 -0.0061380 0.0000000 3.7326714 10 Pb 3.8945293 0.0000000 0.0208987 0.0000000 4.0377181 0.0000000 -0.0061380 0.0000000 3.7326714 11 Pb 3.8945293 0.0000000 -0.0208987 0.0000000 4.0377181 0.0000000 0.0061380 0.0000000 3.7326714 12 Pb 3.8945293 0.0000000 -0.0208987 0.0000000 4.0377181 0.0000000 0.0061380 0.0000000 3.7326714 ---------------------------------------------------------------------------- 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zx) 0.00000000 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency 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 05:15:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:15:58]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.691578749999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.519177309999998 0.000000000000000 c 0.000000000000000 0.000000000000000 9.116718610000000 Atomic positions (fractional): 1 Cl 0.85859186960254 0.75000000000000 0.06890841944529 35.453 2 Cl 0.64140813039746 0.25000000000000 0.56890841944530 35.453 3 Cl 0.35859186960254 0.75000000000000 0.43109158055470 35.453 4 Cl 0.14140813039746 0.25000000000000 0.93109158055470 35.453 5 Br 0.97188567891954 0.75000000000000 0.66802362206461 79.904 6 Br 0.52811432108046 0.25000000000000 0.16802362206461 79.904 7 Br 0.47188567891954 0.75000000000000 0.83197637793539 79.904 8 Br 0.02811432108046 0.25000000000000 0.33197637793539 79.904 9 Pb 0.25272420554962 0.25000000000000 0.60705131317210 207.200 10 Pb 0.74727579445038 0.75000000000000 0.39294868682791 207.200 11 Pb 0.75272420554962 0.25000000000000 0.89294868682790 207.200 12 Pb 0.24727579445038 0.75000000000000 0.10705131317210 207.200 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.383157499999998 0.000000000000000 0.000000000000000 b 0.000000000000000 13.557531929999994 0.000000000000000 c 0.000000000000000 0.000000000000000 18.233437219999999 Atomic positions (fractional): 1 Cl 0.42929593480127 0.25000000000000 0.03445420972265 35.453 > 1 2 Cl 0.92929593480127 0.25000000000000 0.03445420972265 35.453 > 1 3 Cl 0.42929593480127 0.58333333333333 0.03445420972265 35.453 > 1 4 Cl 0.92929593480127 0.58333333333333 0.03445420972265 35.453 > 1 5 Cl 0.42929593480127 0.91666666666667 0.03445420972265 35.453 > 1 6 Cl 0.92929593480127 0.91666666666667 0.03445420972265 35.453 > 1 7 Cl 0.42929593480127 0.25000000000000 0.53445420972265 35.453 > 1 8 Cl 0.92929593480127 0.25000000000000 0.53445420972265 35.453 > 1 9 Cl 0.42929593480127 0.58333333333333 0.53445420972265 35.453 > 1 10 Cl 0.92929593480127 0.58333333333333 0.53445420972265 35.453 > 1 11 Cl 0.42929593480127 0.91666666666667 0.53445420972265 35.453 > 1 12 Cl 0.92929593480127 0.91666666666667 0.53445420972265 35.453 > 1 13 Cl 0.32070406519873 0.08333333333333 0.28445420972265 35.453 > 13 14 Cl 0.82070406519873 0.08333333333333 0.28445420972265 35.453 > 13 15 Cl 0.32070406519873 0.41666666666667 0.28445420972265 35.453 > 13 16 Cl 0.82070406519873 0.41666666666667 0.28445420972265 35.453 > 13 17 Cl 0.32070406519873 0.75000000000000 0.28445420972265 35.453 > 13 18 Cl 0.82070406519873 0.75000000000000 0.28445420972265 35.453 > 13 19 Cl 0.32070406519873 0.08333333333333 0.78445420972265 35.453 > 13 20 Cl 0.82070406519873 0.08333333333333 0.78445420972265 35.453 > 13 21 Cl 0.32070406519873 0.41666666666667 0.78445420972265 35.453 > 13 22 Cl 0.82070406519873 0.41666666666667 0.78445420972265 35.453 > 13 23 Cl 0.32070406519873 0.75000000000000 0.78445420972265 35.453 > 13 24 Cl 0.82070406519873 0.75000000000000 0.78445420972265 35.453 > 13 25 Cl 0.17929593480127 0.25000000000000 0.21554579027735 35.453 > 25 26 Cl 0.67929593480127 0.25000000000000 0.21554579027735 35.453 > 25 27 Cl 0.17929593480127 0.58333333333333 0.21554579027735 35.453 > 25 28 Cl 0.67929593480127 0.58333333333333 0.21554579027735 35.453 > 25 29 Cl 0.17929593480127 0.91666666666667 0.21554579027735 35.453 > 25 30 Cl 0.67929593480127 0.91666666666667 0.21554579027735 35.453 > 25 31 Cl 0.17929593480127 0.25000000000000 0.71554579027735 35.453 > 25 32 Cl 0.67929593480127 0.25000000000000 0.71554579027735 35.453 > 25 33 Cl 0.17929593480127 0.58333333333333 0.71554579027735 35.453 > 25 34 Cl 0.67929593480127 0.58333333333333 0.71554579027735 35.453 > 25 35 Cl 0.17929593480127 0.91666666666667 0.71554579027735 35.453 > 25 36 Cl 0.67929593480127 0.91666666666667 0.71554579027735 35.453 > 25 37 Cl 0.07070406519873 0.08333333333333 0.46554579027735 35.453 > 37 38 Cl 0.57070406519873 0.08333333333333 0.46554579027735 35.453 > 37 39 Cl 0.07070406519873 0.41666666666667 0.46554579027735 35.453 > 37 40 Cl 0.57070406519873 0.41666666666667 0.46554579027735 35.453 > 37 41 Cl 0.07070406519873 0.75000000000000 0.46554579027735 35.453 > 37 42 Cl 0.57070406519873 0.75000000000000 0.46554579027735 35.453 > 37 43 Cl 0.07070406519873 0.08333333333333 0.96554579027735 35.453 > 37 44 Cl 0.57070406519873 0.08333333333333 0.96554579027735 35.453 > 37 45 Cl 0.07070406519873 0.41666666666667 0.96554579027735 35.453 > 37 46 Cl 0.57070406519873 0.41666666666667 0.96554579027735 35.453 > 37 47 Cl 0.07070406519873 0.75000000000000 0.96554579027735 35.453 > 37 48 Cl 0.57070406519873 0.75000000000000 0.96554579027735 35.453 > 37 49 Br 0.48594283945977 0.25000000000000 0.33401181103231 79.904 > 49 50 Br 0.98594283945977 0.25000000000000 0.33401181103231 79.904 > 49 51 Br 0.48594283945977 0.58333333333333 0.33401181103231 79.904 > 49 52 Br 0.98594283945977 0.58333333333333 0.33401181103231 79.904 > 49 53 Br 0.48594283945977 0.91666666666667 0.33401181103231 79.904 > 49 54 Br 0.98594283945977 0.91666666666667 0.33401181103231 79.904 > 49 55 Br 0.48594283945977 0.25000000000000 0.83401181103231 79.904 > 49 56 Br 0.98594283945977 0.25000000000000 0.83401181103231 79.904 > 49 57 Br 0.48594283945977 0.58333333333333 0.83401181103231 79.904 > 49 58 Br 0.98594283945977 0.58333333333333 0.83401181103231 79.904 > 49 59 Br 0.48594283945977 0.91666666666667 0.83401181103231 79.904 > 49 60 Br 0.98594283945977 0.91666666666667 0.83401181103231 79.904 > 49 61 Br 0.26405716054023 0.08333333333333 0.08401181103231 79.904 > 61 62 Br 0.76405716054023 0.08333333333333 0.08401181103231 79.904 > 61 63 Br 0.26405716054023 0.41666666666667 0.08401181103231 79.904 > 61 64 Br 0.76405716054023 0.41666666666667 0.08401181103231 79.904 > 61 65 Br 0.26405716054023 0.75000000000000 0.08401181103231 79.904 > 61 66 Br 0.76405716054023 0.75000000000000 0.08401181103231 79.904 > 61 67 Br 0.26405716054023 0.08333333333333 0.58401181103231 79.904 > 61 68 Br 0.76405716054023 0.08333333333333 0.58401181103231 79.904 > 61 69 Br 0.26405716054023 0.41666666666667 0.58401181103231 79.904 > 61 70 Br 0.76405716054023 0.41666666666667 0.58401181103231 79.904 > 61 71 Br 0.26405716054023 0.75000000000000 0.58401181103231 79.904 > 61 72 Br 0.76405716054023 0.75000000000000 0.58401181103231 79.904 > 61 73 Br 0.23594283945977 0.25000000000000 0.41598818896769 79.904 > 73 74 Br 0.73594283945977 0.25000000000000 0.41598818896769 79.904 > 73 75 Br 0.23594283945977 0.58333333333333 0.41598818896769 79.904 > 73 76 Br 0.73594283945977 0.58333333333333 0.41598818896769 79.904 > 73 77 Br 0.23594283945977 0.91666666666667 0.41598818896769 79.904 > 73 78 Br 0.73594283945977 0.91666666666667 0.41598818896769 79.904 > 73 79 Br 0.23594283945977 0.25000000000000 0.91598818896769 79.904 > 73 80 Br 0.73594283945977 0.25000000000000 0.91598818896769 79.904 > 73 81 Br 0.23594283945977 0.58333333333333 0.91598818896769 79.904 > 73 82 Br 0.73594283945977 0.58333333333333 0.91598818896769 79.904 > 73 83 Br 0.23594283945977 0.91666666666667 0.91598818896769 79.904 > 73 84 Br 0.73594283945977 0.91666666666667 0.91598818896769 79.904 > 73 85 Br 0.01405716054023 0.08333333333333 0.16598818896769 79.904 > 85 86 Br 0.51405716054023 0.08333333333333 0.16598818896769 79.904 > 85 87 Br 0.01405716054023 0.41666666666667 0.16598818896769 79.904 > 85 88 Br 0.51405716054023 0.41666666666667 0.16598818896769 79.904 > 85 89 Br 0.01405716054023 0.75000000000000 0.16598818896769 79.904 > 85 90 Br 0.51405716054023 0.75000000000000 0.16598818896769 79.904 > 85 91 Br 0.01405716054023 0.08333333333333 0.66598818896769 79.904 > 85 92 Br 0.51405716054023 0.08333333333333 0.66598818896769 79.904 > 85 93 Br 0.01405716054023 0.41666666666667 0.66598818896769 79.904 > 85 94 Br 0.51405716054023 0.41666666666667 0.66598818896769 79.904 > 85 95 Br 0.01405716054023 0.75000000000000 0.66598818896769 79.904 > 85 96 Br 0.51405716054023 0.75000000000000 0.66598818896769 79.904 > 85 97 Pb 0.12636210277481 0.08333333333333 0.30352565658605 207.200 > 97 98 Pb 0.62636210277481 0.08333333333333 0.30352565658605 207.200 > 97 99 Pb 0.12636210277481 0.41666666666667 0.30352565658605 207.200 > 97 100 Pb 0.62636210277481 0.41666666666667 0.30352565658605 207.200 > 97 101 Pb 0.12636210277481 0.75000000000000 0.30352565658605 207.200 > 97 102 Pb 0.62636210277481 0.75000000000000 0.30352565658605 207.200 > 97 103 Pb 0.12636210277481 0.08333333333333 0.80352565658605 207.200 > 97 104 Pb 0.62636210277481 0.08333333333333 0.80352565658605 207.200 > 97 105 Pb 0.12636210277481 0.41666666666667 0.80352565658605 207.200 > 97 106 Pb 0.62636210277481 0.41666666666667 0.80352565658605 207.200 > 97 107 Pb 0.12636210277481 0.75000000000000 0.80352565658605 207.200 > 97 108 Pb 0.62636210277481 0.75000000000000 0.80352565658605 207.200 > 97 109 Pb 0.37363789722519 0.25000000000000 0.19647434341395 207.200 > 109 110 Pb 0.87363789722519 0.25000000000000 0.19647434341395 207.200 > 109 111 Pb 0.37363789722519 0.58333333333333 0.19647434341395 207.200 > 109 112 Pb 0.87363789722519 0.58333333333333 0.19647434341395 207.200 > 109 113 Pb 0.37363789722519 0.91666666666667 0.19647434341395 207.200 > 109 114 Pb 0.87363789722519 0.91666666666667 0.19647434341395 207.200 > 109 115 Pb 0.37363789722519 0.25000000000000 0.69647434341395 207.200 > 109 116 Pb 0.87363789722519 0.25000000000000 0.69647434341395 207.200 > 109 117 Pb 0.37363789722519 0.58333333333333 0.69647434341395 207.200 > 109 118 Pb 0.87363789722519 0.58333333333333 0.69647434341395 207.200 > 109 119 Pb 0.37363789722519 0.91666666666667 0.69647434341395 207.200 > 109 120 Pb 0.87363789722519 0.91666666666667 0.69647434341395 207.200 > 109 121 Pb 0.37636210277481 0.08333333333333 0.44647434341395 207.200 > 121 122 Pb 0.87636210277481 0.08333333333333 0.44647434341395 207.200 > 121 123 Pb 0.37636210277481 0.41666666666667 0.44647434341395 207.200 > 121 124 Pb 0.87636210277481 0.41666666666667 0.44647434341395 207.200 > 121 125 Pb 0.37636210277481 0.75000000000000 0.44647434341395 207.200 > 121 126 Pb 0.87636210277481 0.75000000000000 0.44647434341395 207.200 > 121 127 Pb 0.37636210277481 0.08333333333333 0.94647434341395 207.200 > 121 128 Pb 0.87636210277481 0.08333333333333 0.94647434341395 207.200 > 121 129 Pb 0.37636210277481 0.41666666666667 0.94647434341395 207.200 > 121 130 Pb 0.87636210277481 0.41666666666667 0.94647434341395 207.200 > 121 131 Pb 0.37636210277481 0.75000000000000 0.94647434341395 207.200 > 121 132 Pb 0.87636210277481 0.75000000000000 0.94647434341395 207.200 > 121 133 Pb 0.12363789722519 0.25000000000000 0.05352565658605 207.200 > 133 134 Pb 0.62363789722519 0.25000000000000 0.05352565658605 207.200 > 133 135 Pb 0.12363789722519 0.58333333333333 0.05352565658605 207.200 > 133 136 Pb 0.62363789722519 0.58333333333333 0.05352565658605 207.200 > 133 137 Pb 0.12363789722519 0.91666666666667 0.05352565658605 207.200 > 133 138 Pb 0.62363789722519 0.91666666666667 0.05352565658605 207.200 > 133 139 Pb 0.12363789722519 0.25000000000000 0.55352565658605 207.200 > 133 140 Pb 0.62363789722519 0.25000000000000 0.55352565658605 207.200 > 133 141 Pb 0.12363789722519 0.58333333333333 0.55352565658605 207.200 > 133 142 Pb 0.62363789722519 0.58333333333333 0.55352565658605 207.200 > 133 143 Pb 0.12363789722519 0.91666666666667 0.55352565658605 207.200 > 133 144 Pb 0.62363789722519 0.91666666666667 0.55352565658605 207.200 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.2937592 0.0000000 0.0000000 0.0000000 6.3716584 0.0000000 0.0000000 0.0000000 6.0668745 -------------------------- Born effective charges -------------------------- 1 Cl -1.8767917 0.0000000 -0.3868422 0.0000000 -2.0781484 0.0000000 -0.2121067 0.0000000 -2.0164507 2 Cl -1.8767917 0.0000000 0.3868422 0.0000000 -2.0781484 0.0000000 0.2121067 0.0000000 -2.0164507 3 Cl -1.8767917 0.0000000 0.3868422 0.0000000 -2.0781484 0.0000000 0.2121067 0.0000000 -2.0164507 4 Cl -1.8767917 0.0000000 -0.3868422 0.0000000 -2.0781484 0.0000000 -0.2121067 0.0000000 -2.0164507 5 Br -2.0177376 0.0000000 -0.0242631 0.0000000 -1.9595697 0.0000000 0.0562862 0.0000000 -1.7162206 6 Br -2.0177376 0.0000000 0.0242631 0.0000000 -1.9595697 0.0000000 -0.0562862 0.0000000 -1.7162206 7 Br -2.0177376 0.0000000 0.0242631 0.0000000 -1.9595697 0.0000000 -0.0562862 0.0000000 -1.7162206 8 Br -2.0177376 0.0000000 -0.0242631 0.0000000 -1.9595697 0.0000000 0.0562862 0.0000000 -1.7162206 9 Pb 3.8945293 0.0000000 0.0208987 0.0000000 4.0377181 0.0000000 -0.0061380 0.0000000 3.7326714 10 Pb 3.8945293 0.0000000 0.0208987 0.0000000 4.0377181 0.0000000 -0.0061380 0.0000000 3.7326714 11 Pb 3.8945293 0.0000000 -0.0208987 0.0000000 4.0377181 0.0000000 0.0061380 0.0000000 3.7326714 12 Pb 3.8945293 0.0000000 -0.0208987 0.0000000 4.0377181 0.0000000 0.0061380 0.0000000 3.7326714 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 11 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.61, Number of G-points: 307, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/72) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency 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 0.806 ( 0.000 0.000 0.000) 0.000 0.824 ( 0.000 0.000 0.000) 0.000 1.024 ( 0.000 0.000 0.000) 0.000 1.037 ( 0.000 0.000 0.000) 0.000 1.056 ( 0.000 0.000 0.000) 0.000 1.279 ( 0.000 0.000 0.000) 0.000 1.568 ( 0.000 0.000 0.000) 0.000 1.721 ( 0.000 0.000 0.000) 0.000 1.929 ( 0.000 0.000 0.000) 0.000 2.159 ( 0.000 0.000 0.000) 0.000 2.233 ( 0.000 0.000 0.000) 0.000 2.440 ( 0.000 0.000 0.000) 0.000 2.441 ( 0.000 0.000 0.000) 0.000 2.537 ( 0.000 0.000 0.000) 0.000 2.614 ( 0.000 0.000 0.000) 0.000 2.619 ( 0.000 0.000 0.000) 0.000 2.702 ( 0.000 0.000 0.000) 0.000 2.801 ( 0.000 0.000 0.000) 0.000 2.825 ( 0.000 0.000 0.000) 0.000 3.023 ( 0.000 0.000 0.000) 0.000 3.391 ( 0.000 0.000 0.000) 0.000 4.009 ( 0.000 0.000 0.000) 0.000 4.389 ( 0.000 0.000 0.000) 0.000 4.468 ( 0.000 0.000 0.000) 0.000 4.569 ( 0.000 0.000 0.000) 0.000 4.705 ( 0.000 0.000 0.000) 0.000 4.951 ( 0.000 0.000 0.000) 0.000 5.017 ( 0.000 0.000 0.000) 0.000 5.144 ( 0.000 0.000 0.000) 0.000 5.357 ( 0.000 0.000 0.000) 0.000 5.395 ( 0.000 0.000 0.000) 0.000 5.514 ( 0.000 0.000 0.000) 0.000 5.836 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/72) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.239 ( 12.536 0.000 0.000) 12.536 0.351 ( 17.411 0.000 0.000) 17.411 0.528 ( 27.050 0.000 0.000) 27.050 0.810 ( 0.390 0.000 0.000) 0.390 0.827 ( 0.242 0.000 0.000) 0.242 1.005 ( -1.541 0.000 0.000) 1.541 1.042 ( -1.511 0.000 0.000) 1.511 1.042 ( -0.357 0.000 0.000) 0.357 1.581 ( -11.823 0.000 0.000) 11.823 1.620 ( 5.595 0.000 0.000) 5.595 1.744 ( -11.113 0.000 0.000) 11.113 1.919 ( 0.688 0.000 0.000) 0.688 2.275 ( 2.947 0.000 0.000) 2.947 2.413 ( -3.059 0.000 0.000) 3.059 2.440 ( 0.105 0.000 0.000) 0.105 2.533 ( -0.315 0.000 0.000) 0.315 2.618 ( 0.528 0.000 0.000) 0.528 2.664 ( 6.061 0.000 0.000) 6.061 2.697 ( -0.437 0.000 0.000) 0.437 2.790 ( -1.245 0.000 0.000) 1.245 2.816 ( 1.306 0.000 0.000) 1.306 3.015 ( -0.542 0.000 0.000) 0.542 3.400 ( 1.046 0.000 0.000) 1.046 3.662 ( -1.031 0.000 0.000) 1.031 4.401 ( 1.385 0.000 0.000) 1.385 4.480 ( 1.152 0.000 0.000) 1.152 4.572 ( 0.237 0.000 0.000) 0.237 4.687 ( -1.898 0.000 0.000) 1.898 4.737 ( 0.370 0.000 0.000) 0.370 4.926 ( -2.243 0.000 0.000) 2.243 5.037 ( 1.778 0.000 0.000) 1.778 5.145 ( 0.129 0.000 0.000) 0.129 5.396 ( 4.168 0.000 0.000) 4.168 5.405 ( 0.931 0.000 0.000) 0.931 5.510 ( -0.388 0.000 0.000) 0.388 6.095 ( -4.223 0.000 0.000) 4.223 ======================= Grid point 2 (3/72) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.456 ( 10.427 0.000 0.000) 10.427 0.628 ( 12.307 0.000 0.000) 12.307 0.819 ( 0.558 0.000 0.000) 0.558 0.832 ( 0.216 0.000 0.000) 0.216 0.838 ( -0.638 0.000 0.000) 0.638 0.995 ( -3.958 0.000 0.000) 3.958 1.000 ( -3.063 0.000 0.000) 3.063 1.121 ( 20.641 0.000 0.000) 20.641 1.342 ( -12.926 0.000 0.000) 12.926 1.639 ( 0.073 0.000 0.000) 0.073 1.770 ( 10.279 0.000 0.000) 10.279 1.890 ( -3.452 0.000 0.000) 3.452 2.192 ( -10.413 0.000 0.000) 10.413 2.327 ( -6.204 0.000 0.000) 6.204 2.447 ( 0.576 0.000 0.000) 0.576 2.521 ( -1.064 0.000 0.000) 1.064 2.634 ( 1.180 0.000 0.000) 1.180 2.693 ( 0.305 0.000 0.000) 0.305 2.755 ( -2.386 0.000 0.000) 2.386 2.818 ( -1.519 0.000 0.000) 1.519 2.828 ( 9.533 0.000 0.000) 9.533 3.018 ( 0.867 0.000 0.000) 0.867 3.435 ( 2.754 0.000 0.000) 2.754 3.630 ( -2.451 0.000 0.000) 2.451 4.440 ( 2.705 0.000 0.000) 2.705 4.507 ( 1.643 0.000 0.000) 1.643 4.573 ( -0.230 0.000 0.000) 0.230 4.638 ( -3.270 0.000 0.000) 3.270 4.751 ( 1.207 0.000 0.000) 1.207 4.879 ( -2.743 0.000 0.000) 2.743 5.075 ( 2.131 0.000 0.000) 2.131 5.146 ( -0.158 0.000 0.000) 0.158 5.427 ( 1.446 0.000 0.000) 1.446 5.499 ( -0.801 0.000 0.000) 0.801 5.504 ( 7.237 0.000 0.000) 7.237 5.985 ( -7.465 0.000 0.000) 7.465 ======================= Grid point 3 (4/72) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.614 ( 6.702 0.000 0.000) 6.702 0.737 ( -6.975 0.000 0.000) 6.975 0.812 ( 7.725 0.000 0.000) 7.725 0.828 ( 0.420 0.000 0.000) 0.420 0.833 ( -0.074 0.000 0.000) 0.074 0.927 ( -4.910 0.000 0.000) 4.910 0.977 ( 3.591 0.000 0.000) 3.591 1.118 ( -10.489 0.000 0.000) 10.489 1.549 ( 22.324 0.000 0.000) 22.324 1.701 ( 5.227 0.000 0.000) 5.227 1.806 ( -5.272 0.000 0.000) 5.272 1.927 ( -17.596 0.000 0.000) 17.596 1.980 ( 11.637 0.000 0.000) 11.637 2.181 ( -9.536 0.000 0.000) 9.536 2.464 ( 1.325 0.000 0.000) 1.325 2.494 ( -1.731 0.000 0.000) 1.731 2.663 ( 1.989 0.000 0.000) 1.989 2.707 ( -2.631 0.000 0.000) 2.631 2.716 ( 2.211 0.000 0.000) 2.211 2.769 ( -3.217 0.000 0.000) 3.217 2.971 ( 5.391 0.000 0.000) 5.391 3.026 ( -0.752 0.000 0.000) 0.752 3.499 ( 3.924 0.000 0.000) 3.924 3.572 ( -3.703 0.000 0.000) 3.703 4.500 ( 3.643 0.000 0.000) 3.643 4.537 ( 1.533 0.000 0.000) 1.533 4.561 ( -1.029 0.000 0.000) 1.029 4.571 ( -3.870 0.000 0.000) 3.870 4.783 ( 2.136 0.000 0.000) 2.136 4.828 ( -2.654 0.000 0.000) 2.654 5.112 ( 1.739 0.000 0.000) 1.739 5.137 ( -0.905 0.000 0.000) 0.905 5.455 ( 1.482 0.000 0.000) 1.482 5.481 ( -1.205 0.000 0.000) 1.205 5.657 ( 8.981 0.000 0.000) 8.981 5.828 ( -9.111 0.000 0.000) 9.111 ======================= Grid point 7 (5/72) ======================= q-point: ( 0.00 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.286 ( 0.000 13.663 0.000) 13.663 0.372 ( 0.000 16.578 0.000) 16.578 0.512 ( 0.000 23.109 0.000) 23.109 0.816 ( 0.000 1.024 0.000) 1.024 0.938 ( 0.000 -2.816 0.000) 2.816 0.982 ( 0.000 13.573 0.000) 13.573 1.063 ( 0.000 4.755 0.000) 4.755 1.251 ( 0.000 11.500 0.000) 11.500 1.371 ( 0.000 8.843 0.000) 8.843 1.697 ( 0.000 -2.423 0.000) 2.423 1.942 ( 0.000 1.515 0.000) 1.515 2.050 ( 0.000 -9.394 0.000) 9.394 2.228 ( 0.000 -0.403 0.000) 0.403 2.446 ( 0.000 -0.901 0.000) 0.901 2.453 ( 0.000 1.213 0.000) 1.213 2.553 ( 0.000 -5.764 0.000) 5.764 2.556 ( 0.000 1.352 0.000) 1.352 2.603 ( 0.000 -1.216 0.000) 1.216 2.698 ( 0.000 0.193 0.000) 0.193 2.819 ( 0.000 1.082 0.000) 1.082 2.834 ( 0.000 1.068 0.000) 1.068 3.004 ( 0.000 -1.938 0.000) 1.938 3.341 ( 0.000 -4.834 0.000) 4.834 3.383 ( 0.000 -2.404 0.000) 2.404 4.011 ( 0.000 0.298 0.000) 0.298 4.345 ( 0.000 -3.920 0.000) 3.920 4.356 ( 0.000 -10.216 0.000) 10.216 4.562 ( 0.000 -0.745 0.000) 0.745 4.887 ( 0.000 -5.098 0.000) 5.098 4.991 ( 0.000 -2.832 0.000) 2.832 5.096 ( 0.000 -4.575 0.000) 4.575 5.366 ( 0.000 -3.295 0.000) 3.295 5.403 ( 0.000 4.379 0.000) 4.379 5.599 ( 0.000 6.693 0.000) 6.693 5.806 ( 0.000 -2.613 0.000) 2.613 5.885 ( 0.000 -1.160 0.000) 1.160 ======================= Grid point 8 (6/72) ======================= q-point: ( 0.14 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.339 ( 6.927 8.745 0.000) 11.156 0.363 ( 7.187 9.818 0.000) 12.167 0.757 ( 13.417 9.401 0.000) 16.383 0.822 ( 0.806 1.232 0.000) 1.472 0.952 ( 1.076 -2.381 0.000) 2.613 0.991 ( 0.522 12.583 0.000) 12.593 1.050 ( 2.696 11.001 0.000) 11.327 1.205 ( -5.278 8.782 0.000) 10.246 1.407 ( 2.624 -2.048 0.000) 3.328 1.618 ( -7.164 -0.148 0.000) 7.166 1.780 ( -7.837 3.359 0.000) 8.527 2.114 ( -5.667 6.922 0.000) 8.945 2.186 ( 5.154 -7.170 0.000) 8.830 2.398 ( -5.238 -2.407 0.000) 5.765 2.454 ( 0.188 1.258 0.000) 1.272 2.551 ( -0.271 1.195 0.000) 1.225 2.560 ( 0.847 -5.494 0.000) 5.559 2.648 ( 3.801 -1.997 0.000) 4.293 2.700 ( 1.284 1.225 0.000) 1.775 2.802 ( -1.653 0.846 0.000) 1.857 2.811 ( -0.146 -0.399 0.000) 0.425 3.027 ( -0.185 0.330 0.000) 0.378 3.338 ( -0.223 -6.057 0.000) 6.061 3.447 ( 2.294 -13.340 0.000) 13.535 4.166 ( 10.714 -7.875 0.000) 13.297 4.309 ( -1.254 -8.169 0.000) 8.265 4.419 ( 3.992 -5.514 0.000) 6.807 4.572 ( 1.012 -0.887 0.000) 1.346 4.877 ( -0.719 -4.237 0.000) 4.298 5.019 ( 2.573 -2.367 0.000) 3.496 5.075 ( -2.372 -3.534 0.000) 4.256 5.351 ( -3.574 -1.153 0.000) 3.755 5.416 ( 1.315 3.160 0.000) 3.422 5.495 ( -11.790 15.511 0.000) 19.483 5.606 ( 0.861 6.999 0.000) 7.052 5.998 ( 0.329 -6.707 0.000) 6.715 ======================= Grid point 9 (7/72) ======================= q-point: ( 0.29 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.510 ( 7.630 4.873 0.000) 9.053 0.551 ( 12.130 -2.803 0.000) 12.450 0.827 ( -2.353 -1.638 0.000) 2.867 0.849 ( 2.202 2.755 0.000) 3.527 0.963 ( 0.183 -0.853 0.000) 0.872 0.987 ( -0.936 12.555 0.000) 12.589 1.069 ( -8.030 4.519 0.000) 9.214 1.268 ( 12.356 8.298 0.000) 14.884 1.340 ( -5.155 4.105 0.000) 6.590 1.618 ( 7.716 -5.681 0.000) 9.582 1.718 ( 0.545 6.896 0.000) 6.918 2.045 ( -2.651 7.912 0.000) 8.345 2.170 ( -7.299 -2.196 0.000) 7.622 2.270 ( -7.208 -4.966 0.000) 8.754 2.464 ( 0.967 1.654 0.000) 1.916 2.548 ( -0.310 2.063 0.000) 2.086 2.583 ( 1.611 -4.824 0.000) 5.085 2.670 ( -0.078 -2.504 0.000) 2.505 2.752 ( -1.700 -0.019 0.000) 1.700 2.808 ( -0.877 -1.416 0.000) 1.665 2.814 ( 6.794 -1.228 0.000) 6.904 3.011 ( -1.009 -0.455 0.000) 1.107 3.340 ( 0.627 -9.085 0.000) 9.106 3.449 ( -1.421 -15.104 0.000) 15.171 4.302 ( 3.967 -9.803 0.000) 10.575 4.303 ( 0.543 -8.885 0.000) 8.902 4.493 ( 3.915 -3.659 0.000) 5.359 4.592 ( 0.899 -1.345 0.000) 1.617 4.869 ( -0.120 -2.157 0.000) 2.160 5.006 ( -4.789 1.109 0.000) 4.916 5.074 ( 3.147 -0.925 0.000) 3.280 5.236 ( -4.964 7.242 0.000) 8.780 5.439 ( 0.602 3.393 0.000) 3.446 5.444 ( 1.481 0.691 0.000) 1.634 5.637 ( 2.738 6.977 0.000) 7.495 5.943 ( -5.191 -3.268 0.000) 6.134 ======================= Grid point 10 (8/72) ======================= q-point: ( 0.43 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.622 ( 4.426 1.100 0.000) 4.561 0.682 ( -0.619 -2.785 0.000) 2.853 0.820 ( 4.853 -0.348 0.000) 4.865 0.903 ( 2.730 5.104 0.000) 5.789 0.939 ( -5.504 2.726 0.000) 6.142 0.958 ( -2.096 10.788 0.000) 10.990 0.987 ( 3.553 0.923 0.000) 3.671 1.120 ( -9.886 -0.090 0.000) 9.886 1.614 ( 16.248 4.657 0.000) 16.902 1.752 ( 1.331 3.468 0.000) 3.715 1.774 ( 6.770 -1.356 0.000) 6.904 1.954 ( -13.883 2.998 0.000) 14.203 2.027 ( 2.099 4.726 0.000) 5.171 2.135 ( -7.697 -3.337 0.000) 8.390 2.491 ( 1.897 2.502 0.000) 3.140 2.528 ( -1.812 3.015 0.000) 3.518 2.620 ( 2.274 -4.219 0.000) 4.793 2.660 ( -1.565 -3.987 0.000) 4.283 2.731 ( 0.765 0.771 0.000) 1.086 2.771 ( -2.720 -0.233 0.000) 2.730 2.931 ( 4.871 -3.974 0.000) 6.286 2.990 ( -1.723 -3.374 0.000) 3.789 3.365 ( 2.052 -12.203 0.000) 12.374 3.410 ( -2.523 -14.292 0.000) 14.513 4.322 ( 1.160 -9.017 0.000) 9.092 4.335 ( 0.104 -9.221 0.000) 9.222 4.559 ( 2.941 -2.400 0.000) 3.796 4.595 ( -0.841 -1.813 0.000) 1.998 4.877 ( 1.214 0.575 0.000) 1.343 4.921 ( -3.668 2.798 0.000) 4.613 5.129 ( 2.690 0.954 0.000) 2.854 5.175 ( -2.422 3.264 0.000) 4.065 5.454 ( 0.770 1.066 0.000) 1.315 5.461 ( 0.212 0.039 0.000) 0.216 5.714 ( 5.443 4.370 0.000) 6.980 5.829 ( -6.585 0.388 0.000) 6.596 ======================= Grid point 14 (9/72) ======================= q-point: ( 0.00 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.536 ( 0.000 10.879 0.000) 10.879 0.649 ( 0.000 10.988 0.000) 10.988 0.843 ( 0.000 9.019 0.000) 9.019 0.846 ( 0.000 1.904 0.000) 1.904 0.914 ( 0.000 -0.126 0.000) 0.126 1.280 ( 0.000 14.373 0.000) 14.373 1.287 ( 0.000 17.982 0.000) 17.982 1.483 ( 0.000 11.084 0.000) 11.084 1.602 ( 0.000 12.530 0.000) 12.530 1.623 ( 0.000 -4.822 0.000) 4.822 1.830 ( 0.000 -11.713 0.000) 11.713 2.005 ( 0.000 4.935 0.000) 4.935 2.222 ( 0.000 0.088 0.000) 0.088 2.370 ( 0.000 -6.605 0.000) 6.605 2.405 ( 0.000 -7.959 0.000) 7.959 2.484 ( 0.000 1.669 0.000) 1.669 2.568 ( 0.000 -0.431 0.000) 0.431 2.582 ( 0.000 -0.850 0.000) 0.850 2.728 ( 0.000 2.484 0.000) 2.484 2.813 ( 0.000 -2.135 0.000) 2.135 2.876 ( 0.000 3.222 0.000) 3.222 2.948 ( 0.000 -3.556 0.000) 3.556 3.209 ( 0.000 -7.972 0.000) 7.972 3.316 ( 0.000 -4.122 0.000) 4.122 4.025 ( 0.000 1.182 0.000) 1.182 4.121 ( 0.000 -11.405 0.000) 11.405 4.249 ( 0.000 -5.384 0.000) 5.384 4.538 ( 0.000 -1.735 0.000) 1.735 4.777 ( 0.000 -5.639 0.000) 5.639 4.903 ( 0.000 -5.693 0.000) 5.693 4.973 ( 0.000 -7.257 0.000) 7.257 5.249 ( 0.000 -8.344 0.000) 8.344 5.513 ( 0.000 5.986 0.000) 5.986 5.726 ( 0.000 5.244 0.000) 5.244 5.753 ( 0.000 -2.297 0.000) 2.297 5.847 ( 0.000 -2.614 0.000) 2.614 ======================= Grid point 15 (10/72) ======================= q-point: ( 0.14 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.562 ( 2.603 9.010 0.000) 9.379 0.590 ( -3.123 12.660 0.000) 13.039 0.862 ( 2.011 2.770 0.000) 3.423 0.863 ( -0.485 4.129 0.000) 4.158 0.930 ( 1.308 -0.274 0.000) 1.336 1.277 ( -0.380 13.530 0.000) 13.535 1.366 ( 6.500 15.854 0.000) 17.135 1.368 ( -10.200 6.767 0.000) 12.241 1.439 ( -7.531 1.508 0.000) 7.681 1.686 ( -0.528 9.284 0.000) 9.299 1.839 ( 0.732 0.268 0.000) 0.780 2.069 ( 4.834 -1.684 0.000) 5.119 2.187 ( -2.043 1.580 0.000) 2.583 2.308 ( -6.042 -6.036 0.000) 8.541 2.411 ( 1.055 -8.109 0.000) 8.177 2.491 ( 0.747 1.734 0.000) 1.888 2.554 ( -0.802 -1.406 0.000) 1.619 2.601 ( 1.063 -2.348 0.000) 2.578 2.739 ( 0.868 1.976 0.000) 2.159 2.808 ( -0.475 -0.536 0.000) 0.716 2.814 ( -3.587 0.959 0.000) 3.713 3.009 ( 2.942 -2.207 0.000) 3.678 3.173 ( -3.213 -9.369 0.000) 9.904 3.243 ( -6.223 -7.358 0.000) 9.636 4.104 ( 6.250 -0.673 0.000) 6.287 4.123 ( 0.507 -9.199 0.000) 9.213 4.290 ( 3.876 -6.729 0.000) 7.766 4.546 ( 0.766 -1.736 0.000) 1.898 4.778 ( 0.251 -5.388 0.000) 5.393 4.935 ( 3.164 -5.655 0.000) 6.480 4.960 ( -1.423 -7.423 0.000) 7.558 5.237 ( -1.394 -8.625 0.000) 8.737 5.513 ( 0.063 5.718 0.000) 5.719 5.660 ( -6.205 2.800 0.000) 6.807 5.734 ( 0.887 5.167 0.000) 5.243 5.890 ( 1.650 -3.900 0.000) 4.235 ======================= Grid point 16 (11/72) ======================= q-point: ( 0.29 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.602 ( 4.451 7.162 0.000) 8.432 0.618 ( 2.823 4.887 0.000) 5.643 0.812 ( -3.751 1.457 0.000) 4.024 0.922 ( 3.700 4.173 0.000) 5.577 0.958 ( 2.260 0.433 0.000) 2.301 1.172 ( -9.648 5.246 0.000) 10.982 1.239 ( -6.432 4.617 0.000) 7.917 1.272 ( -4.125 4.479 0.000) 6.089 1.597 ( 11.969 8.732 0.000) 14.816 1.646 ( -0.422 13.167 0.000) 13.173 1.841 ( -1.361 2.549 0.000) 2.889 2.117 ( -1.092 -2.078 0.000) 2.348 2.172 ( -0.193 4.593 0.000) 4.597 2.184 ( -5.467 -1.682 0.000) 5.720 2.446 ( 2.551 -7.582 0.000) 8.000 2.513 ( 1.606 2.018 0.000) 2.579 2.549 ( 0.329 -3.421 0.000) 3.437 2.611 ( -0.038 -2.857 0.000) 2.858 2.734 ( -1.751 -2.141 0.000) 2.766 2.758 ( -2.556 -3.083 0.000) 4.005 2.809 ( 0.795 0.814 0.000) 1.137 3.011 ( -3.231 0.604 0.000) 3.287 3.120 ( -1.900 -10.468 0.000) 10.639 3.146 ( -3.008 -13.436 0.000) 13.768 4.146 ( 1.831 -6.659 0.000) 6.906 4.194 ( 2.859 -2.674 0.000) 3.914 4.375 ( 5.065 -7.316 0.000) 8.898 4.557 ( 0.161 -2.042 0.000) 2.049 4.789 ( 0.927 -5.237 0.000) 5.319 4.918 ( -3.091 -7.896 0.000) 8.479 5.007 ( 4.298 -5.473 0.000) 6.959 5.198 ( -2.606 -7.724 0.000) 8.152 5.516 ( 0.231 5.194 0.000) 5.199 5.572 ( -3.136 5.758 0.000) 6.556 5.758 ( 1.676 4.690 0.000) 4.980 5.889 ( -1.549 -1.888 0.000) 2.442 ======================= Grid point 17 (12/72) ======================= q-point: ( 0.43 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.655 ( 1.307 1.679 0.000) 2.128 0.675 ( 0.122 2.012 0.000) 2.016 0.808 ( 5.988 0.197 0.000) 5.991 0.947 ( -5.483 1.908 0.000) 5.805 0.997 ( 3.381 0.640 0.000) 3.441 1.093 ( 3.923 8.451 0.000) 9.317 1.102 ( -6.956 -0.956 0.000) 7.021 1.195 ( -5.274 10.319 0.000) 11.589 1.656 ( 3.925 1.259 0.000) 4.122 1.763 ( -6.415 -2.586 0.000) 6.917 1.849 ( 12.028 7.766 0.000) 14.317 2.030 ( -7.116 3.177 0.000) 7.793 2.140 ( -0.121 5.540 0.000) 5.541 2.159 ( -1.312 7.494 0.000) 7.608 2.501 ( 3.139 -7.113 0.000) 7.774 2.548 ( -1.317 -5.866 0.000) 6.012 2.551 ( 2.543 2.825 0.000) 3.801 2.595 ( -1.704 1.763 0.000) 2.452 2.700 ( -0.818 -6.882 0.000) 6.931 2.716 ( -1.930 -6.766 0.000) 7.035 2.843 ( 3.081 -2.402 0.000) 3.907 2.922 ( -5.150 -2.361 0.000) 5.666 3.108 ( 0.281 -10.124 0.000) 10.128 3.119 ( -0.783 -11.499 0.000) 11.525 4.184 ( 2.066 -5.120 0.000) 5.520 4.212 ( -0.616 -3.970 0.000) 4.017 4.469 ( 4.792 -5.991 0.000) 7.672 4.539 ( -2.386 -3.516 0.000) 4.249 4.812 ( 1.632 -6.021 0.000) 6.239 4.856 ( -3.128 -7.523 0.000) 8.147 5.085 ( 3.844 -5.396 0.000) 6.625 5.147 ( -2.909 -6.037 0.000) 6.702 5.522 ( 0.451 4.996 0.000) 5.017 5.535 ( -1.096 5.463 0.000) 5.572 5.796 ( 2.443 3.341 0.000) 4.139 5.846 ( -2.729 0.980 0.000) 2.899 ======================= Grid point 21 (13/72) ======================= q-point: ( 0.00 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.716 ( 0.000 6.985 0.000) 6.985 0.830 ( 0.000 7.380 0.000) 7.380 0.882 ( 0.000 1.315 0.000) 1.315 0.918 ( 0.000 0.458 0.000) 0.458 0.961 ( 0.000 4.424 0.000) 4.424 1.508 ( 0.000 7.366 0.000) 7.366 1.510 ( 0.000 -6.169 0.000) 6.169 1.605 ( 0.000 -10.282 0.000) 10.282 1.678 ( 0.000 18.303 0.000) 18.303 1.695 ( 0.000 10.214 0.000) 10.214 1.796 ( 0.000 5.142 0.000) 5.142 2.125 ( 0.000 5.986 0.000) 5.986 2.207 ( 0.000 -2.588 0.000) 2.588 2.207 ( 0.000 -8.661 0.000) 8.661 2.340 ( 0.000 4.729 0.000) 4.729 2.511 ( 0.000 0.874 0.000) 0.874 2.532 ( 0.000 -3.211 0.000) 3.211 2.553 ( 0.000 -2.799 0.000) 2.799 2.749 ( 0.000 -2.593 0.000) 2.593 2.772 ( 0.000 1.212 0.000) 1.212 2.863 ( 0.000 -4.866 0.000) 4.866 2.963 ( 0.000 5.200 0.000) 5.200 3.041 ( 0.000 -8.088 0.000) 8.088 3.230 ( 0.000 -3.983 0.000) 3.983 3.942 ( 0.000 -6.216 0.000) 6.216 4.061 ( 0.000 2.383 0.000) 2.383 4.134 ( 0.000 -5.932 0.000) 5.932 4.490 ( 0.000 -3.044 0.000) 3.044 4.667 ( 0.000 -5.034 0.000) 5.034 4.779 ( 0.000 -6.229 0.000) 6.229 4.822 ( 0.000 -7.215 0.000) 7.215 5.049 ( 0.000 -10.727 0.000) 10.727 5.625 ( 0.000 4.922 0.000) 4.922 5.713 ( 0.000 -1.874 0.000) 1.874 5.782 ( 0.000 -3.682 0.000) 3.682 5.800 ( 0.000 2.137 0.000) 2.137 ======================= Grid point 22 (14/72) ======================= q-point: ( 0.14 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.708 ( -0.748 5.464 0.000) 5.515 0.802 ( -2.356 8.430 0.000) 8.753 0.921 ( 3.788 2.202 0.000) 4.381 0.934 ( 1.767 1.079 0.000) 2.070 0.952 ( -1.546 4.699 0.000) 4.947 1.370 ( -10.685 -4.565 0.000) 11.620 1.441 ( -10.731 -0.492 0.000) 10.742 1.497 ( -1.825 7.820 0.000) 8.030 1.708 ( 3.569 14.551 0.000) 14.983 1.813 ( 5.040 0.632 0.000) 5.080 1.896 ( 6.023 7.229 0.000) 9.410 2.092 ( -2.387 -1.059 0.000) 2.611 2.201 ( -1.059 -0.936 0.000) 1.413 2.214 ( 0.746 -0.303 0.000) 0.805 2.296 ( -2.470 0.762 0.000) 2.585 2.489 ( -3.530 -4.691 0.000) 5.871 2.523 ( 1.150 1.299 0.000) 1.735 2.554 ( -0.388 -2.761 0.000) 2.788 2.741 ( -0.686 -1.783 0.000) 1.911 2.784 ( -0.174 -1.830 0.000) 1.838 2.823 ( -4.445 -2.197 0.000) 4.958 2.968 ( 0.380 0.451 0.000) 0.590 3.017 ( -1.373 -5.131 0.000) 5.312 3.146 ( -7.303 -2.468 0.000) 7.709 3.966 ( 2.491 -6.124 0.000) 6.611 4.109 ( 3.885 0.992 0.000) 4.010 4.157 ( 2.433 -6.423 0.000) 6.869 4.502 ( 1.111 -2.672 0.000) 2.894 4.670 ( 0.348 -5.025 0.000) 5.037 4.792 ( -3.195 -8.672 0.000) 9.242 4.809 ( 2.987 -6.454 0.000) 7.112 5.035 ( -1.278 -10.656 0.000) 10.733 5.622 ( -0.311 4.768 0.000) 4.778 5.676 ( -2.395 -0.413 0.000) 2.431 5.806 ( 0.612 2.000 0.000) 2.091 5.821 ( 2.505 -3.429 0.000) 4.246 ======================= Grid point 23 (15/72) ======================= q-point: ( 0.29 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.690 ( -1.043 2.697 0.000) 2.892 0.771 ( -0.428 8.274 0.000) 8.285 0.888 ( -5.045 5.523 0.000) 7.481 0.964 ( 2.067 1.038 0.000) 2.313 1.019 ( 5.026 3.868 0.000) 6.342 1.190 ( -7.888 -3.563 0.000) 8.656 1.257 ( -8.104 2.725 0.000) 8.550 1.444 ( -3.819 7.266 0.000) 8.209 1.773 ( 1.304 9.227 0.000) 9.318 1.806 ( -4.864 -2.840 0.000) 5.633 1.947 ( 1.281 13.210 0.000) 13.272 2.089 ( 1.635 -0.795 0.000) 1.818 2.198 ( 1.840 -3.226 0.000) 3.714 2.240 ( 1.971 4.728 0.000) 5.122 2.302 ( 2.585 -4.244 0.000) 4.970 2.420 ( -3.358 -8.170 0.000) 8.833 2.543 ( -1.036 -3.460 0.000) 3.612 2.546 ( 0.820 0.848 0.000) 1.180 2.687 ( -4.644 -2.387 0.000) 5.221 2.704 ( -7.341 -2.609 0.000) 7.791 2.781 ( 0.559 -3.540 0.000) 3.584 2.952 ( -3.353 -4.595 0.000) 5.688 3.017 ( 0.894 -0.143 0.000) 0.905 3.037 ( -2.625 1.884 0.000) 3.231 4.026 ( 3.687 -5.411 0.000) 6.548 4.160 ( 1.098 -0.926 0.000) 1.437 4.224 ( 4.714 -7.372 0.000) 8.751 4.516 ( -0.339 -1.892 0.000) 1.922 4.677 ( 0.196 -5.477 0.000) 5.480 4.714 ( -4.412 -11.586 0.000) 12.397 4.877 ( 3.992 -6.999 0.000) 8.057 5.012 ( -1.122 -9.973 0.000) 10.036 5.617 ( -0.170 4.427 0.000) 4.430 5.642 ( -1.295 1.802 0.000) 2.219 5.820 ( 0.873 1.523 0.000) 1.756 5.852 ( 0.739 -2.187 0.000) 2.308 ======================= Grid point 24 (16/72) ======================= q-point: ( 0.43 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.684 ( 1.021 1.741 0.000) 2.018 0.741 ( -4.401 4.397 0.000) 6.221 0.859 ( 4.866 4.546 0.000) 6.659 0.996 ( -7.499 2.312 0.000) 7.847 1.011 ( 2.844 1.178 0.000) 3.078 1.078 ( -4.510 -1.108 0.000) 4.644 1.236 ( 5.695 5.321 0.000) 7.794 1.354 ( -5.880 5.833 0.000) 8.282 1.722 ( -2.458 0.384 0.000) 2.488 1.734 ( -3.129 6.159 0.000) 6.909 2.022 ( 5.536 8.825 0.000) 10.418 2.097 ( -1.703 3.554 0.000) 3.941 2.239 ( 1.942 -3.506 0.000) 4.007 2.263 ( -0.282 3.265 0.000) 3.277 2.373 ( 4.541 -3.433 0.000) 5.693 2.398 ( 1.653 -8.834 0.000) 8.987 2.489 ( -4.364 -7.776 0.000) 8.916 2.504 ( -5.310 -7.910 0.000) 9.527 2.625 ( -0.488 1.401 0.000) 1.484 2.631 ( -1.016 0.591 0.000) 1.175 2.805 ( 2.196 -2.582 0.000) 3.390 2.868 ( -4.443 -2.785 0.000) 5.244 3.027 ( 0.314 1.183 0.000) 1.224 3.030 ( 0.266 1.094 0.000) 1.126 4.095 ( 3.533 -4.047 0.000) 5.372 4.149 ( -2.064 -2.543 0.000) 3.275 4.331 ( 6.735 -7.420 0.000) 10.020 4.457 ( -5.953 -4.773 0.000) 7.630 4.668 ( -0.411 -9.826 0.000) 9.834 4.674 ( -0.491 -6.841 0.000) 6.859 4.945 ( 3.141 -7.867 0.000) 8.471 4.989 ( -1.601 -8.927 0.000) 9.069 5.617 ( 0.210 4.003 0.000) 4.008 5.625 ( -0.624 3.267 0.000) 3.326 5.837 ( 0.917 0.639 0.000) 1.118 5.852 ( -0.558 -0.645 0.000) 0.853 ======================= Grid point 28 (17/72) ======================= q-point: ( 0.00 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.832 ( 0.000 5.313 0.000) 5.313 0.893 ( 0.000 0.007 0.000) 0.007 0.935 ( 0.000 1.226 0.000) 1.226 0.954 ( 0.000 5.006 0.000) 5.006 1.043 ( 0.000 3.562 0.000) 3.562 1.395 ( 0.000 -4.423 0.000) 4.423 1.412 ( 0.000 -9.405 0.000) 9.405 1.565 ( 0.000 -1.502 0.000) 1.502 1.814 ( 0.000 -0.777 0.000) 0.777 1.897 ( 0.000 9.756 0.000) 9.756 1.949 ( 0.000 7.178 0.000) 7.178 2.061 ( 0.000 -5.004 0.000) 5.004 2.184 ( 0.000 -1.423 0.000) 1.423 2.231 ( 0.000 5.357 0.000) 5.357 2.437 ( 0.000 -6.230 0.000) 6.230 2.498 ( 0.000 8.492 0.000) 8.492 2.498 ( 0.000 -0.088 0.000) 0.088 2.524 ( 0.000 0.663 0.000) 0.663 2.753 ( 0.000 -3.398 0.000) 3.398 2.754 ( 0.000 2.465 0.000) 2.465 2.756 ( 0.000 -5.416 0.000) 5.416 2.914 ( 0.000 -3.994 0.000) 3.994 3.067 ( 0.000 4.696 0.000) 4.696 3.171 ( 0.000 -1.664 0.000) 1.664 3.860 ( 0.000 -2.302 0.000) 2.302 4.012 ( 0.000 -6.043 0.000) 6.043 4.121 ( 0.000 3.664 0.000) 3.664 4.413 ( 0.000 -4.563 0.000) 4.563 4.586 ( 0.000 -2.737 0.000) 2.737 4.665 ( 0.000 -4.789 0.000) 4.789 4.702 ( 0.000 -4.353 0.000) 4.353 4.846 ( 0.000 -8.887 0.000) 8.887 5.674 ( 0.000 -1.855 0.000) 1.855 5.708 ( 0.000 -3.431 0.000) 3.431 5.708 ( 0.000 3.347 0.000) 3.347 5.818 ( 0.000 -0.164 0.000) 0.164 ======================= Grid point 29 (18/72) ======================= q-point: ( 0.14 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.799 ( -2.443 4.053 0.000) 4.733 0.928 ( 1.768 -0.884 0.000) 1.977 0.936 ( -1.564 5.078 0.000) 5.313 0.980 ( 5.173 2.914 0.000) 5.937 1.048 ( 0.140 4.285 0.000) 4.288 1.284 ( -9.465 -2.805 0.000) 9.872 1.364 ( -4.548 -6.107 0.000) 7.614 1.572 ( -0.525 -0.663 0.000) 0.845 1.856 ( 3.579 -0.979 0.000) 3.711 1.880 ( -2.795 4.349 0.000) 5.169 1.974 ( 2.224 3.912 0.000) 4.500 2.055 ( 0.934 0.875 0.000) 1.279 2.212 ( 1.871 -3.669 0.000) 4.119 2.230 ( 0.037 4.674 0.000) 4.674 2.425 ( -6.277 8.630 0.000) 10.672 2.427 ( -2.392 -0.265 0.000) 2.406 2.467 ( -1.401 -5.043 0.000) 5.234 2.543 ( 0.677 0.393 0.000) 0.783 2.711 ( -3.922 -3.596 0.000) 5.321 2.726 ( -3.380 -5.284 0.000) 6.272 2.745 ( -0.741 1.308 0.000) 1.503 2.950 ( 3.301 -2.703 0.000) 4.266 3.037 ( -3.144 4.577 0.000) 5.553 3.127 ( -3.534 0.181 0.000) 3.538 3.878 ( 2.028 -2.644 0.000) 3.332 4.030 ( 1.927 -6.137 0.000) 6.433 4.144 ( 1.720 2.518 0.000) 3.049 4.431 ( 1.776 -4.627 0.000) 4.956 4.589 ( 0.222 -2.711 0.000) 2.720 4.645 ( -5.818 -5.045 0.000) 7.700 4.689 ( 2.327 -5.204 0.000) 5.701 4.831 ( -1.369 -9.303 0.000) 9.403 5.661 ( -0.352 -0.777 0.000) 0.853 5.702 ( -0.534 3.302 0.000) 3.345 5.749 ( 2.967 -3.574 0.000) 4.645 5.821 ( 0.260 -0.350 0.000) 0.437 ======================= Grid point 30 (19/72) ======================= q-point: ( 0.29 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.753 ( -2.053 3.967 0.000) 4.467 0.908 ( -1.148 5.190 0.000) 5.316 0.963 ( 2.074 -1.731 0.000) 2.702 1.025 ( -4.016 8.131 0.000) 9.069 1.088 ( 4.812 3.453 0.000) 5.922 1.116 ( -6.386 -3.368 0.000) 7.220 1.273 ( -3.907 -1.123 0.000) 4.065 1.532 ( -3.800 0.318 0.000) 3.813 1.809 ( -3.363 3.543 0.000) 4.885 1.910 ( 1.053 2.454 0.000) 2.670 2.015 ( 2.343 -3.430 0.000) 4.154 2.094 ( 2.383 1.040 0.000) 2.600 2.230 ( -0.116 -5.068 0.000) 5.069 2.236 ( 0.148 4.387 0.000) 4.390 2.298 ( -5.817 6.716 0.000) 8.885 2.347 ( -4.425 1.356 0.000) 4.628 2.468 ( -0.341 -4.473 0.000) 4.486 2.521 ( -3.806 -3.679 0.000) 5.293 2.631 ( -3.140 -3.485 0.000) 4.691 2.660 ( -2.060 -0.875 0.000) 2.238 2.749 ( 1.181 1.586 0.000) 1.978 2.960 ( -4.826 3.660 0.000) 6.057 3.012 ( 3.003 -1.743 0.000) 3.473 3.078 ( -1.454 1.860 0.000) 2.360 3.936 ( 4.079 -3.132 0.000) 5.143 4.085 ( 4.007 -6.408 0.000) 7.558 4.157 ( -0.844 0.697 0.000) 1.095 4.471 ( 1.699 -7.031 0.000) 7.233 4.505 ( -7.971 -3.749 0.000) 8.808 4.588 ( -0.478 -2.837 0.000) 2.877 4.740 ( 2.801 -6.338 0.000) 6.929 4.809 ( -0.698 -9.907 0.000) 9.931 5.664 ( 0.530 0.831 0.000) 0.985 5.692 ( -0.550 3.123 0.000) 3.171 5.796 ( 1.923 -3.193 0.000) 3.727 5.825 ( 0.171 -0.849 0.000) 0.866 ======================= Grid point 31 (20/72) ======================= q-point: ( 0.43 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.753 ( 2.850 5.314 0.000) 6.030 0.854 ( -6.569 6.344 0.000) 9.132 0.956 ( 1.290 4.575 0.000) 4.753 0.994 ( 0.383 -1.502 0.000) 1.551 1.062 ( -1.361 0.054 0.000) 1.362 1.075 ( -3.995 4.057 0.000) 5.694 1.307 ( 6.459 1.487 0.000) 6.627 1.435 ( -6.475 1.092 0.000) 6.567 1.793 ( 1.893 5.818 0.000) 6.119 1.865 ( -4.810 5.947 0.000) 7.649 2.077 ( 3.871 -8.005 0.000) 8.891 2.121 ( -0.103 -4.775 0.000) 4.776 2.198 ( -1.727 7.696 0.000) 7.887 2.205 ( -2.092 -0.160 0.000) 2.098 2.282 ( 1.524 -4.127 0.000) 4.400 2.299 ( -0.716 -2.368 0.000) 2.474 2.430 ( -2.449 -0.889 0.000) 2.605 2.437 ( -3.538 -1.191 0.000) 3.733 2.624 ( 1.389 -1.851 0.000) 2.314 2.645 ( -0.591 -0.200 0.000) 0.624 2.790 ( 3.261 2.165 0.000) 3.914 2.867 ( -4.895 2.897 0.000) 5.688 3.052 ( 1.265 -0.406 0.000) 1.328 3.065 ( -0.363 1.120 0.000) 1.178 4.023 ( 5.031 -2.712 0.000) 5.716 4.110 ( -3.940 -1.171 0.000) 4.110 4.184 ( 6.741 -6.966 0.000) 9.693 4.332 ( -8.945 -7.559 0.000) 11.711 4.525 ( 2.651 -3.382 0.000) 4.298 4.568 ( -1.787 -3.155 0.000) 3.627 4.783 ( 1.673 -7.947 0.000) 8.121 4.801 ( -0.448 -9.403 0.000) 9.414 5.675 ( 0.508 2.001 0.000) 2.064 5.683 ( -0.410 2.723 0.000) 2.754 5.820 ( 0.680 -2.386 0.000) 2.481 5.826 ( -0.091 -1.551 0.000) 1.554 ======================= Grid point 35 (21/72) ======================= q-point: ( 0.00 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.896 ( 0.000 0.494 0.000) 0.494 0.905 ( 0.000 0.421 0.000) 0.421 1.011 ( 0.000 8.026 0.000) 8.026 1.034 ( 0.000 3.145 0.000) 3.145 1.077 ( 0.000 -0.633 0.000) 0.633 1.210 ( 0.000 -10.622 0.000) 10.622 1.372 ( 0.000 2.621 0.000) 2.621 1.473 ( 0.000 -6.228 0.000) 6.228 1.854 ( 0.000 4.827 0.000) 4.827 1.963 ( 0.000 -4.275 0.000) 4.275 2.021 ( 0.000 0.827 0.000) 0.827 2.054 ( 0.000 1.669 0.000) 1.669 2.138 ( 0.000 3.013 0.000) 3.013 2.289 ( 0.000 -8.229 0.000) 8.229 2.373 ( 0.000 7.737 0.000) 7.737 2.506 ( 0.000 -4.139 0.000) 4.139 2.559 ( 0.000 4.736 0.000) 4.736 2.629 ( 0.000 4.057 0.000) 4.057 2.660 ( 0.000 -5.101 0.000) 5.101 2.675 ( 0.000 -1.956 0.000) 1.956 2.813 ( 0.000 2.812 0.000) 2.812 2.861 ( 0.000 -2.093 0.000) 2.093 3.137 ( 0.000 2.094 0.000) 2.094 3.157 ( 0.000 -0.275 0.000) 0.275 3.845 ( 0.000 1.003 0.000) 1.003 3.902 ( 0.000 -4.503 0.000) 4.503 4.207 ( 0.000 4.828 0.000) 4.828 4.311 ( 0.000 -5.349 0.000) 5.349 4.561 ( 0.000 0.190 0.000) 0.190 4.590 ( 0.000 -2.638 0.000) 2.638 4.658 ( 0.000 0.102 0.000) 0.102 4.707 ( 0.000 -4.762 0.000) 4.762 5.646 ( 0.000 -0.685 0.000) 0.685 5.655 ( 0.000 -1.613 0.000) 1.613 5.763 ( 0.000 2.247 0.000) 2.247 5.800 ( 0.000 -1.425 0.000) 1.425 ======================= Grid point 36 (22/72) ======================= q-point: ( 0.14 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.867 ( -1.961 2.394 0.000) 3.095 0.901 ( -0.332 -1.400 0.000) 1.438 1.017 ( -1.556 3.251 0.000) 3.605 1.066 ( 4.767 6.062 0.000) 7.712 1.072 ( -0.758 -1.876 0.000) 2.024 1.216 ( 0.507 -8.126 0.000) 8.141 1.319 ( -4.654 6.249 0.000) 7.792 1.474 ( -0.728 -7.807 0.000) 7.841 1.872 ( 1.811 3.778 0.000) 4.190 1.968 ( 0.410 -4.120 0.000) 4.140 1.970 ( -2.855 5.242 0.000) 5.969 2.094 ( 0.036 -6.674 0.000) 6.674 2.149 ( 2.669 7.162 0.000) 7.643 2.307 ( 1.545 -8.089 0.000) 8.235 2.355 ( -1.974 7.064 0.000) 7.335 2.489 ( -2.189 -5.333 0.000) 5.765 2.511 ( -4.461 5.061 0.000) 6.746 2.585 ( -4.171 5.792 0.000) 7.137 2.617 ( -4.102 -5.165 0.000) 6.595 2.659 ( -1.472 -2.041 0.000) 2.517 2.809 ( 0.130 3.935 0.000) 3.938 2.886 ( 2.308 -3.616 0.000) 4.290 3.113 ( -2.682 2.506 0.000) 3.671 3.135 ( -2.008 0.086 0.000) 2.009 3.861 ( 1.758 1.030 0.000) 2.037 3.919 ( 1.826 -4.546 0.000) 4.899 4.214 ( 0.346 4.511 0.000) 4.524 4.321 ( 0.631 -5.834 0.000) 5.868 4.567 ( 0.511 0.496 0.000) 0.712 4.605 ( 1.358 -3.118 0.000) 3.401 4.605 ( -4.967 0.944 0.000) 5.056 4.675 ( -2.904 -5.835 0.000) 6.518 5.656 ( 1.322 0.504 0.000) 1.415 5.686 ( 2.530 -2.473 0.000) 3.538 5.758 ( -0.480 2.371 0.000) 2.419 5.799 ( -0.151 -1.638 0.000) 1.645 ======================= Grid point 37 (23/72) ======================= q-point: ( 0.29 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.841 ( -0.407 4.176 0.000) 4.196 0.911 ( 1.514 -2.977 0.000) 3.340 0.988 ( -1.387 3.102 0.000) 3.398 1.046 ( -2.145 -2.907 0.000) 3.613 1.156 ( 3.957 3.231 0.000) 5.108 1.223 ( 0.578 -3.365 0.000) 3.414 1.225 ( -4.975 10.654 0.000) 11.759 1.434 ( -3.426 -9.119 0.000) 9.741 1.914 ( 2.450 1.411 0.000) 2.828 1.928 ( -1.630 7.318 0.000) 7.498 1.970 ( -0.361 -2.999 0.000) 3.020 2.064 ( -2.346 -5.218 0.000) 5.721 2.208 ( 2.607 3.617 0.000) 4.459 2.306 ( -2.947 4.750 0.000) 5.590 2.314 ( -1.679 -5.730 0.000) 5.971 2.407 ( -6.314 -4.032 0.000) 7.491 2.443 ( -1.533 3.809 0.000) 4.106 2.512 ( -3.103 7.630 0.000) 8.237 2.544 ( -2.542 -5.125 0.000) 5.721 2.631 ( -1.583 -3.299 0.000) 3.659 2.827 ( 1.885 5.259 0.000) 5.587 2.937 ( 3.032 -5.220 0.000) 6.036 3.043 ( -4.499 3.785 0.000) 5.879 3.092 ( -2.458 -0.833 0.000) 2.595 3.913 ( 3.849 0.977 0.000) 3.971 3.971 ( 3.815 -4.590 0.000) 5.968 4.198 ( -2.678 3.573 0.000) 4.465 4.304 ( -3.577 -7.004 0.000) 7.864 4.521 ( -2.496 3.124 0.000) 3.999 4.572 ( -0.178 1.204 0.000) 1.217 4.629 ( -1.332 -7.518 0.000) 7.635 4.630 ( 1.123 -4.368 0.000) 4.510 5.687 ( 1.752 1.612 0.000) 2.381 5.733 ( 2.242 -2.896 0.000) 3.662 5.747 ( -0.678 2.522 0.000) 2.612 5.794 ( -0.408 -2.057 0.000) 2.097 ======================= Grid point 38 (24/72) ======================= q-point: ( 0.43 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.870 ( 3.695 5.356 0.000) 6.507 0.950 ( 2.368 -2.805 0.000) 3.671 0.953 ( -3.556 3.107 0.000) 4.721 0.992 ( -2.715 -0.923 0.000) 2.868 1.161 ( -1.322 9.533 0.000) 9.625 1.168 ( -1.312 5.327 0.000) 5.487 1.276 ( 4.294 -4.414 0.000) 6.158 1.358 ( -4.470 -8.288 0.000) 9.417 1.916 ( 0.524 5.720 0.000) 5.744 1.940 ( -1.160 1.563 0.000) 1.947 1.969 ( 1.920 -2.534 0.000) 3.179 2.016 ( -2.711 -4.519 0.000) 5.270 2.241 ( 1.300 1.880 0.000) 2.286 2.262 ( -1.480 1.850 0.000) 2.369 2.273 ( -1.343 -1.071 0.000) 1.718 2.300 ( -4.173 -0.029 0.000) 4.173 2.440 ( 0.642 3.449 0.000) 3.508 2.465 ( -1.995 5.950 0.000) 6.276 2.548 ( 2.314 -5.520 0.000) 5.986 2.595 ( -2.329 -4.995 0.000) 5.511 2.878 ( 3.578 5.745 0.000) 6.768 2.956 ( -4.635 5.096 0.000) 6.888 2.994 ( 2.938 -5.044 0.000) 5.837 3.045 ( -2.626 -3.131 0.000) 4.086 4.003 ( 5.730 0.997 0.000) 5.816 4.063 ( 6.065 -4.751 0.000) 7.704 4.114 ( -5.786 1.911 0.000) 6.093 4.191 ( -7.341 -5.697 0.000) 9.292 4.523 ( 1.699 2.803 0.000) 3.277 4.556 ( -1.508 1.999 0.000) 2.504 4.628 ( 0.744 -7.347 0.000) 7.385 4.640 ( -0.188 -5.968 0.000) 5.971 5.715 ( 1.240 2.187 0.000) 2.514 5.734 ( -0.823 2.464 0.000) 2.597 5.765 ( 1.308 -2.769 0.000) 3.062 5.784 ( -0.725 -2.445 0.000) 2.551 ======================= Grid point 77 (25/72) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.285 ( 0.000 0.000 12.720) 12.720 0.310 ( 0.000 0.000 12.934) 12.934 0.607 ( 0.000 0.000 25.367) 25.367 0.779 ( 0.000 0.000 -2.268) 2.268 0.843 ( 0.000 0.000 1.456) 1.456 1.017 ( 0.000 0.000 -5.482) 5.482 1.020 ( 0.000 0.000 -2.840) 2.840 1.213 ( 0.000 0.000 7.716) 7.716 1.287 ( 0.000 0.000 0.437) 0.437 1.658 ( 0.000 0.000 7.691) 7.691 1.850 ( 0.000 0.000 9.803) 9.803 2.094 ( 0.000 0.000 -6.218) 6.218 2.194 ( 0.000 0.000 -3.654) 3.654 2.195 ( 0.000 0.000 -5.889) 5.889 2.349 ( 0.000 0.000 -7.634) 7.634 2.486 ( 0.000 0.000 -4.737) 4.737 2.508 ( 0.000 0.000 3.845) 3.845 2.644 ( 0.000 0.000 2.219) 2.219 2.673 ( 0.000 0.000 -2.278) 2.278 2.788 ( 0.000 0.000 -1.204) 1.204 2.821 ( 0.000 0.000 0.316) 0.316 2.999 ( 0.000 0.000 -2.151) 2.151 3.400 ( 0.000 0.000 0.815) 0.815 3.531 ( 0.000 0.000 -1.758) 1.758 4.031 ( 0.000 0.000 1.961) 1.961 4.369 ( 0.000 0.000 -9.353) 9.353 4.427 ( 0.000 0.000 3.302) 3.302 4.682 ( 0.000 0.000 -2.136) 2.136 4.858 ( 0.000 0.000 10.212) 10.212 5.019 ( 0.000 0.000 0.219) 0.219 5.137 ( 0.000 0.000 -0.306) 0.306 5.339 ( 0.000 0.000 -1.729) 1.729 5.406 ( 0.000 0.000 0.933) 0.933 5.502 ( 0.000 0.000 -1.062) 1.062 5.849 ( 0.000 0.000 1.131) 1.131 5.950 ( 0.000 0.000 -0.923) 0.923 ======================= Grid point 78 (26/72) ======================= q-point: ( 0.14 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.405 ( 9.142 0.000 8.473) 12.464 0.449 ( 11.663 0.000 7.297) 13.758 0.738 ( 11.269 0.000 15.087) 18.832 0.788 ( 0.885 0.000 -1.853) 2.054 0.844 ( 0.120 0.000 1.394) 1.399 0.985 ( -1.722 0.000 -3.903) 4.266 1.011 ( -1.076 0.000 -2.543) 2.761 1.087 ( 0.012 0.000 7.876) 7.876 1.506 ( 2.122 0.000 -2.705) 3.438 1.704 ( 4.991 0.000 7.254) 8.805 1.801 ( -8.648 0.000 6.111) 10.589 1.943 ( -3.862 0.000 -0.212) 3.868 2.204 ( 4.484 0.000 -5.615) 7.185 2.340 ( 2.128 0.000 -6.812) 7.137 2.341 ( -1.038 0.000 -6.371) 6.455 2.453 ( -0.803 0.000 -4.822) 4.888 2.605 ( 6.746 0.000 -2.404) 7.161 2.635 ( -0.801 0.000 1.527) 1.725 2.654 ( -0.770 0.000 -2.334) 2.458 2.775 ( -1.397 0.000 -1.331) 1.930 2.826 ( 0.952 0.000 1.068) 1.431 3.008 ( 0.599 0.000 -1.725) 1.826 3.396 ( 0.314 0.000 0.469) 0.565 3.608 ( 3.817 0.000 -4.015) 5.540 4.114 ( 7.187 0.000 -6.041) 9.389 4.386 ( 1.524 0.000 -9.329) 9.453 4.437 ( 1.036 0.000 3.021) 3.194 4.667 ( -1.581 0.000 -1.873) 2.451 4.873 ( 1.476 0.000 9.803) 9.913 5.024 ( 0.368 0.000 0.287) 0.467 5.137 ( -0.045 0.000 0.009) 0.045 5.309 ( -4.096 0.000 1.076) 4.235 5.413 ( 0.751 0.000 0.784) 1.086 5.499 ( -0.304 0.000 -0.990) 1.036 5.609 ( -9.343 0.000 14.326) 17.104 6.024 ( -0.549 0.000 -4.558) 4.591 ======================= Grid point 79 (27/72) ======================= q-point: ( 0.29 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.573 ( 8.527 0.000 7.189) 11.153 0.660 ( 10.178 0.000 2.605) 10.506 0.808 ( 1.233 0.000 -0.888) 1.519 0.814 ( -2.253 0.000 -1.895) 2.945 0.846 ( 0.004 0.000 1.197) 1.197 0.979 ( -2.443 0.000 -1.787) 3.027 1.002 ( 0.762 0.000 2.349) 2.470 1.242 ( 16.293 0.000 9.611) 18.916 1.391 ( -11.441 0.000 3.538) 11.976 1.686 ( -0.606 0.000 3.956) 4.002 1.838 ( 9.115 0.000 5.865) 10.839 1.907 ( -2.723 0.000 1.384) 3.055 2.163 ( -8.373 0.000 -2.444) 8.723 2.300 ( -3.727 0.000 -2.906) 4.727 2.350 ( 0.347 0.000 -6.306) 6.316 2.477 ( 0.687 0.000 -5.528) 5.571 2.620 ( 0.583 0.000 -4.560) 4.597 2.624 ( -0.076 0.000 -0.366) 0.374 2.735 ( 3.384 0.000 -5.665) 6.599 2.737 ( -2.619 0.000 -1.636) 3.088 2.869 ( 4.234 0.000 2.293) 4.815 3.017 ( 0.302 0.000 -0.528) 0.608 3.421 ( 2.494 0.000 -0.431) 2.531 3.625 ( -1.507 0.000 -1.402) 2.059 4.239 ( 5.814 0.000 -10.876) 12.333 4.407 ( 0.269 0.000 -9.201) 9.205 4.466 ( 2.083 0.000 2.231) 3.052 4.626 ( -2.711 0.000 -1.148) 2.944 4.906 ( 2.019 0.000 9.091) 9.312 5.023 ( -0.840 0.000 1.803) 1.989 5.136 ( 0.091 0.000 1.457) 1.460 5.214 ( -4.241 0.000 6.989) 8.175 5.432 ( 1.177 0.000 0.414) 1.247 5.490 ( -0.639 0.000 -0.781) 1.009 5.579 ( 3.592 0.000 6.943) 7.817 5.956 ( -5.925 0.000 -2.519) 6.438 ======================= Grid point 80 (28/72) ======================= q-point: ( 0.43 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.701 ( 5.317 0.000 6.376) 8.302 0.779 ( -2.315 0.000 3.220) 3.965 0.816 ( 6.531 0.000 0.356) 6.541 0.830 ( 1.064 0.000 0.093) 1.068 0.843 ( -0.317 0.000 0.848) 0.905 0.918 ( -4.219 0.000 -0.804) 4.295 1.015 ( 3.462 0.000 3.558) 4.964 1.161 ( -11.029 0.000 2.897) 11.403 1.584 ( 17.189 0.000 3.617) 17.566 1.730 ( 2.998 0.000 1.141) 3.208 1.840 ( -3.391 0.000 3.857) 5.136 1.951 ( -13.147 0.000 2.120) 13.316 2.023 ( 10.164 0.000 3.680) 10.810 2.194 ( -7.695 0.000 0.861) 7.743 2.374 ( 2.411 0.000 -6.158) 6.613 2.435 ( -3.760 0.000 -5.098) 6.334 2.640 ( 1.724 0.000 -1.835) 2.518 2.674 ( 3.957 0.000 -4.663) 6.115 2.684 ( -2.840 0.000 -1.968) 3.455 2.737 ( -2.290 0.000 -4.352) 4.917 2.960 ( 4.259 0.000 0.148) 4.262 3.011 ( -1.293 0.000 -0.520) 1.394 3.487 ( 4.368 0.000 -0.680) 4.421 3.570 ( -4.122 0.000 -0.499) 4.153 4.330 ( 4.093 0.000 -10.560) 11.326 4.389 ( -2.159 0.000 -9.560) 9.801 4.513 ( 2.899 0.000 1.105) 3.103 4.570 ( -3.161 0.000 -0.098) 3.163 4.946 ( 2.285 0.000 8.195) 8.508 4.990 ( -2.353 0.000 5.962) 6.410 5.145 ( 0.843 0.000 2.679) 2.809 5.166 ( -1.471 0.000 4.008) 4.269 5.455 ( 1.210 0.000 -0.035) 1.211 5.475 ( -0.977 0.000 -0.452) 1.077 5.685 ( 7.097 0.000 2.419) 7.497 5.826 ( -7.659 0.000 -0.335) 7.666 ======================= Grid point 84 (29/72) ======================= q-point: ( 0.00 0.09 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.344 ( 0.000 6.731 8.969) 11.214 0.445 ( 0.000 11.654 5.922) 13.073 0.777 ( 0.000 11.567 15.674) 19.480 0.798 ( 0.000 1.669 -1.683) 2.371 0.924 ( 0.000 -3.870 -1.368) 4.105 0.992 ( 0.000 13.130 0.950) 13.164 1.152 ( 0.000 5.378 -0.532) 5.404 1.259 ( 0.000 11.069 8.326) 13.851 1.373 ( 0.000 8.189 -0.106) 8.190 1.718 ( 0.000 1.438 1.470) 2.057 1.919 ( 0.000 2.383 4.760) 5.324 2.005 ( 0.000 -8.015 -4.249) 9.071 2.184 ( 0.000 -0.245 -4.116) 4.123 2.290 ( 0.000 6.073 -10.728) 12.328 2.354 ( 0.000 -1.132 -8.063) 8.142 2.468 ( 0.000 -2.460 -4.937) 5.516 2.547 ( 0.000 2.959 1.791) 3.459 2.610 ( 0.000 -2.462 2.059) 3.209 2.672 ( 0.000 0.244 -1.834) 1.850 2.770 ( 0.000 -1.372 -1.977) 2.406 2.838 ( 0.000 1.798 0.659) 1.915 2.995 ( 0.000 -0.386 -1.669) 1.713 3.353 ( 0.000 -4.538 1.082) 4.665 3.463 ( 0.000 -5.425 1.165) 5.549 4.030 ( 0.000 -0.021 1.679) 1.680 4.273 ( 0.000 -7.215 -5.411) 9.018 4.387 ( 0.000 -3.686 3.578) 5.137 4.674 ( 0.000 -2.925 2.563) 3.890 4.820 ( 0.000 -3.290 0.716) 3.367 4.990 ( 0.000 -3.209 -0.129) 3.212 5.125 ( 0.000 -2.579 0.989) 2.762 5.302 ( 0.000 -2.447 -3.556) 4.316 5.467 ( 0.000 4.256 3.449) 5.478 5.591 ( 0.000 6.722 -0.470) 6.738 5.811 ( 0.000 -3.272 0.460) 3.304 5.882 ( 0.000 -4.114 -0.771) 4.186 ======================= Grid point 85 (30/72) ======================= q-point: ( 0.14 0.09 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 193 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.414 ( 8.028 2.187 7.947) 11.506 0.500 ( 5.254 7.224 6.655) 11.140 0.810 ( 1.333 2.093 -0.868) 2.629 0.849 ( 2.760 3.840 4.500) 6.527 0.936 ( 2.794 1.269 1.929) 3.625 1.003 ( 0.431 12.584 0.959) 12.628 1.140 ( -1.752 6.603 -1.497) 6.994 1.188 ( -0.589 12.317 7.060) 14.209 1.459 ( 4.209 -0.369 3.864) 5.726 1.657 ( -4.445 0.124 4.012) 5.989 1.809 ( -7.266 0.658 3.530) 8.105 2.072 ( 0.846 3.350 -2.865) 4.489 2.155 ( 1.529 -2.768 -2.837) 4.248 2.320 ( -0.478 -0.734 -8.383) 8.428 2.369 ( 0.531 0.942 -5.711) 5.813 2.454 ( -0.009 -0.951 -5.644) 5.723 2.586 ( 1.489 -2.248 0.870) 2.834 2.611 ( 1.620 -0.932 -0.951) 2.097 2.665 ( -0.128 0.933 -2.372) 2.552 2.751 ( -1.614 -1.898 -2.082) 3.247 2.844 ( 0.614 1.568 1.493) 2.250 3.008 ( 0.822 -0.098 -1.900) 2.072 3.338 ( -1.144 -5.528 0.862) 5.711 3.484 ( 0.888 -9.634 0.414) 9.683 4.094 ( 5.590 -1.152 -2.488) 6.226 4.273 ( 0.099 -7.670 -3.897) 8.604 4.410 ( 2.172 -3.134 1.928) 4.272 4.665 ( -1.160 -2.274 0.716) 2.652 4.840 ( 2.119 -3.492 2.715) 4.904 5.003 ( 1.224 -2.453 -0.309) 2.759 5.120 ( -0.242 -2.462 1.472) 2.879 5.322 ( 2.060 -2.061 -3.423) 4.496 5.436 ( -3.837 4.101 3.601) 6.671 5.590 ( -2.578 7.034 -0.293) 7.497 5.643 ( -5.625 2.508 7.020) 9.339 5.954 ( 0.844 -5.408 -3.339) 6.412 ======================= Grid point 86 (31/72) ======================= q-point: ( 0.29 0.09 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 193 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.589 ( 8.886 -1.377 3.005) 9.481 0.619 ( 6.702 1.916 6.685) 9.658 0.830 ( -1.751 -0.042 -0.601) 1.852 0.846 ( 2.525 3.498 0.047) 4.315 0.983 ( 0.278 2.996 2.586) 3.967 1.000 ( 0.167 11.186 1.106) 11.242 1.061 ( -5.311 4.435 0.228) 6.923 1.303 ( 3.925 2.030 2.275) 4.971 1.432 ( -1.009 7.313 7.613) 10.605 1.676 ( 6.974 -6.463 5.231) 10.852 1.746 ( 0.252 5.109 2.505) 5.695 2.057 ( -1.395 7.007 0.754) 7.184 2.136 ( -5.440 -2.776 -2.966) 6.790 2.254 ( -5.184 -3.844 -1.965) 6.747 2.380 ( 0.983 2.585 -5.982) 6.590 2.484 ( 1.618 0.096 -5.545) 5.777 2.581 ( -0.263 -3.405 -0.427) 3.441 2.626 ( -0.085 -0.229 -3.055) 3.065 2.705 ( 1.192 -2.095 -4.456) 5.067 2.714 ( -1.052 -2.473 -3.978) 4.801 2.875 ( 3.083 0.555 2.830) 4.222 3.015 ( -0.176 -0.149 -0.342) 0.413 3.327 ( 0.289 -8.854 -0.049) 8.858 3.473 ( -2.032 -12.773 0.522) 12.944 4.193 ( 4.454 -3.054 -5.802) 7.927 4.279 ( 0.445 -7.704 -2.956) 8.263 4.456 ( 2.587 -2.420 0.065) 3.543 4.628 ( -2.733 -1.600 -1.578) 3.538 4.894 ( 3.419 -2.748 5.183) 6.790 5.021 ( 0.229 -1.362 0.334) 1.421 5.126 ( 1.150 -1.349 2.474) 3.043 5.326 ( -6.508 5.910 6.032) 10.662 5.371 ( 2.973 -2.485 -2.633) 4.685 5.513 ( -2.717 3.112 2.128) 4.647 5.657 ( 2.901 5.354 2.526) 6.593 5.917 ( -4.064 -3.005 -2.249) 5.532 ======================= Grid point 87 (32/72) ======================= q-point: ( 0.43 0.09 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 193 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.698 ( 2.727 0.369 4.896) 5.616 0.711 ( 2.451 -2.592 1.990) 4.085 0.842 ( 3.059 0.485 1.564) 3.470 0.902 ( 0.978 3.229 -0.217) 3.381 0.952 ( -1.720 5.938 1.795) 6.438 0.981 ( -1.713 10.391 1.657) 10.661 1.030 ( 3.205 1.577 4.001) 5.363 1.162 ( -9.950 -0.119 2.972) 10.385 1.623 ( 12.396 3.092 1.789) 12.901 1.759 ( -1.184 1.383 0.432) 1.872 1.820 ( 7.107 -0.870 3.514) 7.976 1.972 ( -9.992 2.051 0.961) 10.246 2.057 ( 2.262 3.730 2.695) 5.128 2.149 ( -6.152 -3.090 1.202) 6.989 2.412 ( 2.565 3.420 -5.513) 6.977 2.467 ( -2.862 2.841 -4.763) 6.241 2.595 ( 1.799 -4.084 -2.071) 4.920 2.632 ( -1.090 -3.886 -2.408) 4.700 2.681 ( 0.968 -0.757 -4.774) 4.929 2.717 ( -1.423 -2.318 -5.302) 5.959 2.945 ( 3.680 -1.227 1.676) 4.226 2.997 ( -1.849 -1.136 0.817) 2.319 3.356 ( 2.784 -11.848 -0.345) 12.175 3.418 ( -3.515 -13.219 0.230) 13.681 4.256 ( 2.349 -4.933 -5.315) 7.622 4.281 ( -0.463 -6.623 -3.881) 7.690 4.507 ( 3.057 -1.830 -1.290) 3.789 4.569 ( -3.454 -1.471 -2.130) 4.317 4.957 ( 3.161 -1.504 5.513) 6.531 5.005 ( -1.884 -1.025 3.324) 3.955 5.163 ( 2.689 0.948 3.126) 4.231 5.226 ( -4.202 3.571 4.990) 7.437 5.426 ( 2.758 -0.911 -1.744) 3.388 5.472 ( -2.172 0.918 -0.101) 2.360 5.728 ( 4.668 3.433 1.320) 5.943 5.824 ( -5.450 0.194 -0.465) 5.473 ======================= Grid point 91 (33/72) ======================= q-point: ( 0.00 0.18 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.541 ( 0.000 10.679 2.486) 10.965 0.658 ( 0.000 8.915 0.817) 8.952 0.847 ( 0.000 3.125 -0.065) 3.125 0.855 ( 0.000 0.238 -1.366) 1.387 1.006 ( 0.000 6.152 9.337) 11.182 1.280 ( 0.000 13.558 -0.110) 13.558 1.298 ( 0.000 10.180 -0.165) 10.181 1.510 ( 0.000 10.564 4.464) 11.469 1.578 ( 0.000 10.654 -2.492) 10.942 1.742 ( 0.000 1.852 7.517) 7.741 1.819 ( 0.000 -9.475 -1.046) 9.533 1.951 ( 0.000 2.758 -1.709) 3.244 2.194 ( 0.000 1.101 -2.401) 2.641 2.271 ( 0.000 -6.167 -8.207) 10.266 2.370 ( 0.000 -6.766 -3.203) 7.486 2.385 ( 0.000 3.950 -7.599) 8.564 2.570 ( 0.000 -1.730 0.195) 1.741 2.584 ( 0.000 0.109 0.736) 0.745 2.702 ( 0.000 2.623 -1.550) 3.047 2.737 ( 0.000 -1.839 -3.340) 3.813 2.895 ( 0.000 3.770 1.217) 3.961 2.983 ( 0.000 -1.058 0.442) 1.146 3.227 ( 0.000 -7.716 1.528) 7.865 3.337 ( 0.000 -6.793 0.567) 6.816 4.032 ( 0.000 0.190 0.684) 0.710 4.110 ( 0.000 -8.331 -0.944) 8.384 4.296 ( 0.000 -4.932 4.075) 6.398 4.596 ( 0.000 -3.882 3.387) 5.152 4.735 ( 0.000 -5.111 -2.469) 5.676 4.892 ( 0.000 -6.063 -0.975) 6.141 5.020 ( 0.000 -7.216 3.403) 7.978 5.220 ( 0.000 -6.514 -2.302) 6.909 5.553 ( 0.000 4.071 3.269) 5.221 5.710 ( 0.000 4.460 -0.850) 4.541 5.750 ( 0.000 -2.157 -0.360) 2.187 5.820 ( 0.000 -2.357 -2.452) 3.401 ======================= Grid point 92 (34/72) ======================= q-point: ( 0.14 0.18 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 193 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.553 ( 1.562 9.506 2.677) 9.998 0.653 ( 0.504 7.314 2.438) 7.726 0.833 ( -0.570 0.354 -1.025) 1.225 0.884 ( 1.852 3.000 -0.261) 3.535 1.023 ( 1.026 4.262 8.360) 9.440 1.257 ( -3.223 8.917 -1.389) 9.583 1.300 ( -1.030 10.769 -1.074) 10.872 1.420 ( -5.732 6.163 1.779) 8.603 1.563 ( -0.624 9.971 6.275) 11.797 1.711 ( -2.888 5.550 3.374) 7.108 1.827 ( 1.231 0.545 -0.748) 1.540 2.023 ( 4.811 -2.016 -2.625) 5.839 2.171 ( -1.392 1.450 -1.688) 2.625 2.256 ( -2.591 -5.474 -5.364) 8.090 2.370 ( 1.566 -6.527 -3.160) 7.419 2.406 ( 1.488 2.710 -6.499) 7.197 2.547 ( -1.720 -2.194 -0.169) 2.793 2.595 ( 0.534 -1.190 -0.210) 1.321 2.700 ( -0.706 2.592 -2.484) 3.659 2.718 ( -1.771 -1.021 -3.156) 3.760 2.884 ( -0.417 2.224 2.359) 3.269 3.002 ( 1.265 -0.497 -0.930) 1.647 3.191 ( -3.493 -8.475 1.600) 9.305 3.286 ( -4.561 -9.318 1.896) 10.546 4.072 ( 3.289 -1.761 -1.381) 3.978 4.121 ( 1.343 -6.465 -0.629) 6.633 4.326 ( 2.764 -4.843 3.123) 6.391 4.595 ( -0.432 -3.717 1.819) 4.161 4.747 ( 1.657 -5.443 -0.564) 5.718 4.918 ( 2.225 -5.733 -1.023) 6.235 5.022 ( 0.365 -7.138 3.845) 8.115 5.222 ( 0.031 -7.596 -1.409) 7.726 5.535 ( -1.729 4.808 1.993) 5.485 5.666 ( -5.302 0.815 0.398) 5.379 5.726 ( 1.234 4.829 -0.465) 5.006 5.863 ( 1.805 -3.264 -2.352) 4.410 ======================= Grid point 93 (35/72) ======================= q-point: ( 0.29 0.18 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 193 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.615 ( 5.075 4.650 2.467) 7.312 0.687 ( 2.437 3.614 3.596) 5.651 0.816 ( -0.931 -0.207 0.546) 1.099 0.925 ( 2.577 3.602 0.184) 4.432 1.036 ( 0.680 3.185 6.553) 7.317 1.151 ( -6.084 5.109 0.111) 7.945 1.271 ( -2.390 11.761 0.487) 12.011 1.293 ( -7.609 -1.658 1.957) 8.030 1.644 ( 3.149 3.647 2.744) 5.545 1.662 ( 3.507 12.610 3.042) 13.438 1.839 ( -0.627 1.988 -0.050) 2.085 2.068 ( -0.727 -2.542 -4.158) 4.927 2.163 ( 0.094 3.270 -0.943) 3.405 2.186 ( -3.354 -1.742 -0.563) 3.821 2.422 ( 3.131 -5.250 -2.564) 6.628 2.439 ( 2.107 2.126 -4.689) 5.563 2.522 ( -0.514 -3.744 -2.120) 4.333 2.596 ( -0.643 -2.765 -1.315) 3.129 2.662 ( -2.483 -0.579 -4.231) 4.940 2.682 ( -2.601 -0.331 -3.472) 4.351 2.891 ( 1.095 0.548 3.683) 3.881 3.015 ( -0.174 0.158 -0.415) 0.477 3.118 ( -3.456 -9.796 1.317) 10.471 3.202 ( -4.047 -12.793 2.576) 13.663 4.125 ( 2.381 -4.689 -1.907) 5.594 4.158 ( 2.119 -3.455 -1.903) 4.478 4.382 ( 3.014 -4.697 1.147) 5.698 4.569 ( -2.386 -3.499 -1.153) 4.389 4.799 ( 3.665 -6.089 2.958) 7.698 4.947 ( 0.235 -5.810 0.668) 5.853 5.047 ( 2.653 -6.706 3.549) 8.038 5.210 ( -1.478 -8.851 0.793) 9.009 5.503 ( -1.165 6.530 -0.371) 6.643 5.585 ( -3.367 3.328 0.479) 4.758 5.756 ( 1.896 4.084 0.099) 4.503 5.869 ( -0.958 -1.597 -1.707) 2.527 ======================= Grid point 94 (36/72) ======================= q-point: ( 0.43 0.18 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 193 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.700 ( 2.549 1.143 2.391) 3.677 0.718 ( 0.574 1.405 3.691) 3.991 0.837 ( 4.305 -0.364 2.386) 4.935 0.940 ( -3.956 1.746 -0.480) 4.350 1.041 ( 2.868 1.431 3.591) 4.813 1.127 ( 2.804 7.177 3.479) 8.454 1.150 ( -6.443 -0.245 3.276) 7.233 1.211 ( -4.378 10.254 1.403) 11.237 1.664 ( 3.321 1.151 1.158) 3.701 1.746 ( -3.427 -1.759 -0.283) 3.863 1.863 ( 7.415 4.476 0.041) 8.661 2.000 ( -6.025 0.950 -3.201) 6.888 2.150 ( 0.454 4.496 1.170) 4.668 2.170 ( -0.848 5.636 0.534) 5.724 2.468 ( 2.045 -5.787 -2.398) 6.590 2.485 ( 2.085 1.764 -4.672) 5.412 2.523 ( 0.197 -4.286 -2.318) 4.877 2.565 ( -2.585 2.464 -2.386) 4.295 2.627 ( -0.938 -6.462 -5.181) 8.335 2.638 ( -1.432 -3.250 -4.208) 5.506 2.923 ( 2.408 -1.295 4.464) 5.235 2.979 ( -3.273 -0.758 3.316) 4.721 3.100 ( 1.231 -10.777 -0.051) 10.847 3.139 ( -2.775 -12.022 1.144) 12.391 4.164 ( 1.695 -4.363 -1.760) 5.001 4.180 ( 0.094 -3.553 -2.297) 4.232 4.441 ( 3.549 -4.458 -1.069) 5.798 4.511 ( -3.708 -3.828 -2.221) 5.774 4.869 ( 3.602 -6.572 4.579) 8.783 4.926 ( -2.277 -6.517 3.716) 7.840 5.109 ( 3.505 -6.401 2.354) 7.668 5.169 ( -2.857 -7.577 2.015) 8.345 5.503 ( 1.041 6.057 -1.303) 6.282 5.534 ( -2.230 4.544 -0.552) 5.092 5.795 ( 2.235 2.777 -0.017) 3.564 5.837 ( -2.183 0.785 -0.734) 2.433 ======================= Grid point 98 (37/72) ======================= q-point: ( 0.00 0.27 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.725 ( 0.000 7.069 1.309) 7.189 0.803 ( 0.000 5.533 -1.485) 5.728 0.884 ( 0.000 2.639 -0.727) 2.737 0.915 ( 0.000 3.451 1.970) 3.974 1.075 ( 0.000 1.714 7.857) 8.041 1.474 ( 0.000 4.415 -2.370) 5.011 1.509 ( 0.000 7.212 -2.228) 7.548 1.588 ( 0.000 0.449 1.172) 1.255 1.628 ( 0.000 -6.843 0.283) 6.849 1.775 ( 0.000 6.094 -1.205) 6.212 1.862 ( 0.000 9.265 7.121) 11.685 2.055 ( 0.000 6.200 -5.253) 8.127 2.111 ( 0.000 -5.662 -7.836) 9.667 2.180 ( 0.000 -7.740 -2.898) 8.265 2.333 ( 0.000 6.391 0.132) 6.392 2.466 ( 0.000 4.218 -3.271) 5.337 2.533 ( 0.000 -1.769 0.058) 1.770 2.542 ( 0.000 -3.814 -0.815) 3.900 2.714 ( 0.000 -0.085 -0.877) 0.882 2.756 ( 0.000 2.103 -0.967) 2.315 2.932 ( 0.000 -4.342 3.565) 5.618 2.976 ( 0.000 2.854 0.882) 2.987 3.069 ( 0.000 -6.224 2.061) 6.557 3.216 ( 0.000 -4.424 -1.289) 4.608 3.967 ( 0.000 -5.601 1.750) 5.869 4.027 ( 0.000 -1.223 -1.473) 1.915 4.208 ( 0.000 -3.128 5.026) 5.920 4.526 ( 0.000 -3.218 2.418) 4.025 4.623 ( 0.000 -5.699 -3.195) 6.533 4.765 ( 0.000 -6.261 -1.276) 6.390 4.864 ( 0.000 -7.629 3.364) 8.337 5.044 ( 0.000 -10.132 -0.592) 10.149 5.623 ( 0.000 2.694 0.104) 2.696 5.725 ( 0.000 -0.552 0.868) 1.028 5.740 ( 0.000 -1.877 -2.726) 3.310 5.799 ( 0.000 0.631 -0.787) 1.009 ======================= Grid point 99 (38/72) ======================= q-point: ( 0.14 0.27 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 193 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.720 ( -0.479 6.096 1.377) 6.268 0.788 ( -1.123 6.015 -0.905) 6.186 0.868 ( -0.887 3.148 -0.803) 3.368 0.949 ( 2.393 3.309 1.140) 4.240 1.083 ( 0.682 1.914 7.629) 7.895 1.367 ( -8.049 2.081 -2.322) 8.632 1.414 ( -9.648 -2.919 1.897) 10.257 1.525 ( -2.897 8.572 -0.079) 9.049 1.708 ( 5.648 -0.079 0.624) 5.683 1.823 ( 1.443 8.934 -1.337) 9.148 1.905 ( 1.410 5.250 1.744) 5.709 2.040 ( 0.507 1.169 -4.076) 4.271 2.122 ( 1.083 -5.443 -6.425) 8.490 2.183 ( -0.010 -2.323 -2.479) 3.397 2.308 ( -1.209 3.624 1.170) 3.996 2.469 ( -0.043 2.587 -3.268) 4.168 2.491 ( -2.813 -1.802 -0.024) 3.340 2.547 ( -0.452 -3.195 -0.928) 3.357 2.709 ( -0.641 0.020 -1.041) 1.223 2.753 ( -1.242 1.531 -1.081) 2.248 2.903 ( -3.116 -2.505 3.614) 5.389 2.976 ( -0.085 -2.145 0.558) 2.218 3.046 ( -1.469 -3.557 2.007) 4.340 3.148 ( -6.042 -3.379 -0.045) 6.923 3.980 ( 1.690 -5.121 1.078) 5.500 4.058 ( 2.503 -2.356 -2.160) 4.060 4.236 ( 2.546 -3.410 4.640) 6.297 4.530 ( -0.004 -2.706 0.984) 2.879 4.627 ( 0.788 -6.315 -1.609) 6.565 4.790 ( 2.091 -6.547 -1.120) 6.963 4.858 ( -0.219 -8.335 4.097) 9.290 5.033 ( -1.018 -10.418 -0.297) 10.472 5.618 ( -0.510 3.227 -0.127) 3.270 5.672 ( -2.663 0.022 -0.516) 2.712 5.787 ( 1.900 0.641 -1.130) 2.302 5.812 ( 1.460 -1.532 -0.968) 2.327 ======================= Grid point 100 (39/72) ======================= q-point: ( 0.29 0.27 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 193 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.713 ( -0.036 3.427 1.895) 3.917 0.778 ( 0.200 5.969 0.424) 5.987 0.846 ( -1.705 3.006 -0.537) 3.498 0.988 ( 1.792 3.192 0.456) 3.689 1.093 ( -0.473 1.688 4.971) 5.271 1.226 ( -6.311 -0.697 3.133) 7.080 1.255 ( -5.810 0.509 0.454) 5.850 1.458 ( -4.369 7.328 0.484) 8.545 1.777 ( -1.507 6.765 0.252) 6.935 1.805 ( -3.452 -2.398 -0.185) 4.207 1.878 ( 1.427 7.657 -4.571) 9.031 2.067 ( -0.043 2.007 -4.473) 4.903 2.159 ( 2.955 -3.238 -1.724) 4.711 2.200 ( 2.706 0.426 -2.654) 3.814 2.331 ( 3.265 -1.100 1.925) 3.947 2.410 ( -4.080 -5.268 -0.298) 6.670 2.491 ( 0.276 2.611 -3.624) 4.476 2.524 ( -1.734 -3.914 -1.649) 4.587 2.675 ( -2.996 0.532 -0.541) 3.091 2.697 ( -4.136 0.654 -0.133) 4.189 2.845 ( -1.803 -4.693 3.761) 6.278 2.965 ( -1.988 -5.038 0.624) 5.452 3.033 ( -0.155 -1.349 1.221) 1.826 3.050 ( -3.108 1.371 1.028) 3.549 4.027 ( 3.056 -4.580 0.121) 5.507 4.102 ( 1.979 -2.853 -2.897) 4.522 4.283 ( 2.383 -4.561 3.309) 6.118 4.505 ( -2.970 -2.766 -2.148) 4.592 4.660 ( 2.650 -7.550 2.402) 8.354 4.799 ( -1.298 -8.323 3.168) 8.999 4.888 ( 3.297 -8.183 1.681) 8.981 5.013 ( -1.039 -10.298 0.060) 10.351 5.608 ( -0.413 4.022 -0.630) 4.092 5.635 ( -1.414 1.731 -0.605) 2.315 5.811 ( 0.996 1.285 -0.694) 1.768 5.838 ( 0.830 -1.894 -1.150) 2.366 ======================= Grid point 101 (40/72) ======================= q-point: ( 0.43 0.27 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 193 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.722 ( 1.140 1.150 2.966) 3.379 0.762 ( -2.723 2.864 2.175) 4.510 0.862 ( 5.042 2.989 0.395) 5.875 0.982 ( -5.457 2.310 -1.127) 6.032 1.059 ( 1.204 0.541 3.834) 4.055 1.123 ( -4.721 -1.225 3.404) 5.947 1.262 ( 4.762 4.740 2.052) 7.025 1.365 ( -5.537 5.414 0.688) 7.774 1.711 ( -2.342 0.703 -0.356) 2.471 1.725 ( -3.491 4.327 -0.621) 5.594 1.965 ( 5.215 3.903 -4.724) 8.046 2.040 ( -2.715 2.330 -5.590) 6.637 2.215 ( 3.063 -0.333 -0.651) 3.149 2.254 ( 0.739 1.710 -1.590) 2.449 2.343 ( 0.270 -6.359 -1.508) 6.541 2.398 ( -1.119 -2.020 -1.326) 2.663 2.453 ( 0.290 -7.013 -0.947) 7.082 2.506 ( -2.074 -3.412 -0.531) 4.028 2.627 ( -1.102 2.513 0.140) 2.747 2.638 ( -1.776 2.455 0.135) 3.033 2.847 ( 1.721 -4.625 3.196) 5.879 2.901 ( -3.788 -4.771 2.404) 6.549 3.032 ( 0.114 1.587 0.255) 1.612 3.034 ( -0.012 0.406 0.380) 0.556 4.083 ( 2.759 -3.623 -0.854) 4.634 4.117 ( -0.605 -2.804 -2.189) 3.609 4.338 ( 3.981 -5.530 0.719) 6.852 4.427 ( -5.033 -4.485 -1.917) 7.008 4.714 ( 2.896 -8.254 4.589) 9.878 4.763 ( -2.355 -8.710 5.079) 10.354 4.950 ( 2.958 -8.579 0.516) 9.089 4.991 ( -1.528 -9.461 0.208) 9.586 5.606 ( 0.230 4.024 -0.881) 4.126 5.616 ( -0.784 3.198 -0.792) 3.387 5.828 ( 0.855 0.422 -0.678) 1.170 5.841 ( -0.382 -0.677 -0.894) 1.184 ======================= Grid point 105 (41/72) ======================= q-point: ( 0.00 0.36 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.834 ( 0.000 4.719 0.391) 4.736 0.877 ( 0.000 2.000 -1.044) 2.256 0.946 ( 0.000 2.889 1.496) 3.253 0.987 ( 0.000 3.647 2.423) 4.379 1.104 ( 0.000 1.339 5.097) 5.270 1.414 ( 0.000 -8.352 0.307) 8.357 1.461 ( 0.000 -4.788 5.279) 7.127 1.549 ( 0.000 -2.653 -2.113) 3.392 1.743 ( 0.000 9.261 -8.292) 12.431 1.836 ( 0.000 0.955 2.060) 2.271 2.006 ( 0.000 3.088 0.537) 3.135 2.038 ( 0.000 -4.951 -2.524) 5.557 2.084 ( 0.000 2.009 -9.850) 10.053 2.129 ( 0.000 0.500 -4.625) 4.652 2.445 ( 0.000 1.684 -0.160) 1.691 2.493 ( 0.000 0.513 -0.109) 0.524 2.547 ( 0.000 5.076 3.345) 6.079 2.556 ( 0.000 4.552 2.120) 5.021 2.725 ( 0.000 0.288 -0.216) 0.360 2.761 ( 0.000 -2.112 0.608) 2.198 2.826 ( 0.000 -4.775 3.675) 6.026 2.905 ( 0.000 -4.458 -0.306) 4.468 3.095 ( 0.000 3.810 1.781) 4.206 3.167 ( 0.000 -0.900 -0.477) 1.018 3.882 ( 0.000 -2.968 1.633) 3.388 3.966 ( 0.000 -4.429 -2.367) 5.022 4.195 ( 0.000 1.629 4.778) 5.048 4.452 ( 0.000 -4.653 3.236) 5.668 4.530 ( 0.000 -2.672 -4.350) 5.105 4.651 ( 0.000 -4.964 -1.333) 5.140 4.735 ( 0.000 -4.767 2.428) 5.350 4.848 ( 0.000 -8.669 -0.012) 8.669 5.652 ( 0.000 0.061 -1.208) 1.210 5.687 ( 0.000 -2.682 -1.644) 3.146 5.726 ( 0.000 0.805 0.944) 1.241 5.803 ( 0.000 -0.484 -1.224) 1.316 ======================= Grid point 106 (42/72) ======================= q-point: ( 0.14 0.36 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 193 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.812 ( -1.890 3.853 1.104) 4.432 0.880 ( 0.247 3.003 -1.926) 3.577 0.935 ( -0.990 2.779 0.520) 2.995 1.021 ( 2.789 3.678 1.884) 4.986 1.109 ( 0.537 1.050 4.837) 4.979 1.311 ( -8.521 -5.177 1.863) 10.143 1.370 ( -6.775 -2.332 0.235) 7.169 1.581 ( 0.383 -3.057 0.441) 3.112 1.772 ( 3.269 6.607 -4.612) 8.695 1.919 ( 5.772 -1.780 0.316) 6.049 1.935 ( -5.214 1.101 -0.702) 5.375 2.054 ( 0.144 1.721 -2.293) 2.871 2.081 ( 1.084 -0.024 -8.700) 8.768 2.170 ( 2.557 0.347 -4.338) 5.047 2.410 ( -3.012 3.747 -0.069) 4.808 2.452 ( -3.984 -0.934 -0.280) 4.101 2.513 ( -2.793 3.109 3.544) 5.479 2.565 ( -0.053 4.185 1.523) 4.454 2.711 ( -1.514 -0.957 0.138) 1.796 2.728 ( -3.562 -3.562 1.269) 5.195 2.801 ( -2.240 -3.933 3.337) 5.623 2.925 ( 1.994 -2.245 -1.537) 3.373 3.070 ( -2.558 3.186 2.020) 4.558 3.132 ( -2.795 0.558 0.256) 2.862 3.898 ( 1.827 -2.915 1.506) 3.755 3.987 ( 2.100 -4.379 -2.287) 5.368 4.209 ( 1.081 0.654 4.293) 4.475 4.471 ( 1.937 -4.823 3.344) 6.180 4.517 ( -1.810 -2.734 -4.474) 5.547 4.668 ( 1.101 -5.353 -0.959) 5.549 4.715 ( -1.214 -5.382 3.224) 6.390 4.831 ( -1.414 -9.079 0.006) 9.188 5.650 ( 0.086 0.005 -0.748) 0.753 5.684 ( -0.333 1.073 -1.477) 1.856 5.751 ( 2.158 -2.048 0.143) 2.979 5.806 ( 0.276 -0.604 -1.199) 1.371 ======================= Grid point 107 (43/72) ======================= q-point: ( 0.29 0.36 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 193 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.776 ( -1.690 3.455 1.878) 4.281 0.887 ( 0.345 4.190 -1.715) 4.541 0.910 ( -1.720 2.335 -1.326) 3.189 1.060 ( 1.039 3.525 0.894) 3.782 1.107 ( -2.876 0.427 0.932) 3.053 1.165 ( -4.929 -2.371 3.989) 6.770 1.278 ( -1.812 -0.207 0.703) 1.955 1.541 ( -4.322 -0.685 -0.061) 4.376 1.809 ( -2.370 3.851 0.034) 4.522 1.864 ( 0.589 2.544 -2.946) 3.937 1.975 ( -0.654 0.802 -3.410) 3.563 2.047 ( -0.496 -2.508 -6.286) 6.786 2.134 ( 3.882 1.279 -1.687) 4.422 2.205 ( 1.791 0.852 -3.329) 3.875 2.350 ( -4.495 -0.352 0.497) 4.536 2.378 ( -2.137 3.415 3.163) 5.121 2.455 ( -3.523 -2.271 -0.232) 4.198 2.531 ( -3.712 0.544 0.357) 3.769 2.657 ( -2.698 -3.819 1.875) 5.038 2.679 ( -1.289 -0.197 1.377) 1.896 2.780 ( 0.412 -0.096 2.476) 2.512 2.947 ( -1.109 1.528 -1.614) 2.484 3.026 ( -0.811 -0.176 1.586) 1.790 3.089 ( -1.703 1.579 0.557) 2.389 3.950 ( 3.659 -2.698 1.159) 4.691 4.037 ( 3.085 -3.506 -2.359) 5.232 4.217 ( -0.278 -1.646 3.680) 4.041 4.448 ( -5.601 -4.372 -3.183) 7.785 4.517 ( 2.860 -4.653 3.594) 6.538 4.653 ( -1.752 -5.344 3.335) 6.538 4.737 ( 2.551 -6.630 0.102) 7.104 4.809 ( -0.758 -9.620 -0.045) 9.650 5.657 ( 0.506 1.045 -0.612) 1.312 5.677 ( -0.369 2.565 -1.189) 2.852 5.789 ( 1.603 -2.814 -0.595) 3.292 5.812 ( 0.273 -1.008 -1.072) 1.497 ======================= Grid point 108 (44/72) ======================= q-point: ( 0.43 0.36 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 193 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( 1.756 3.958 1.741) 4.667 0.838 ( -4.602 4.609 -0.349) 6.522 0.926 ( 3.251 2.631 -1.555) 4.462 1.011 ( -5.375 -0.349 -1.012) 5.481 1.075 ( 1.083 1.931 2.488) 3.330 1.108 ( -2.492 0.628 2.416) 3.527 1.322 ( 5.304 0.860 0.997) 5.465 1.436 ( -6.426 0.529 -0.316) 6.456 1.778 ( 0.752 5.834 -0.826) 5.940 1.836 ( -4.316 5.591 -2.077) 7.362 1.980 ( 2.375 -1.020 -6.249) 6.763 2.026 ( -2.002 -3.293 -6.640) 7.678 2.196 ( 2.911 -0.193 0.957) 3.071 2.255 ( -0.854 -0.609 -1.060) 1.491 2.267 ( 0.880 -1.804 0.877) 2.190 2.349 ( -4.025 -1.763 1.968) 4.815 2.405 ( 0.848 0.286 -0.278) 0.937 2.457 ( -3.769 -0.858 1.422) 4.119 2.645 ( 0.931 -1.449 1.381) 2.207 2.665 ( -0.784 0.099 1.196) 1.433 2.813 ( 3.002 1.548 1.822) 3.838 2.884 ( -4.345 2.554 1.005) 5.139 3.041 ( 1.375 -0.784 -0.566) 1.681 3.064 ( -1.166 0.594 -0.194) 1.323 4.025 ( 3.987 -1.815 0.210) 4.386 4.074 ( -0.344 -1.218 -1.887) 2.272 4.227 ( 2.819 -5.348 2.709) 6.625 4.326 ( -6.810 -5.665 -0.366) 8.866 4.572 ( 2.822 -4.871 3.767) 6.774 4.618 ( -2.124 -4.970 3.743) 6.574 4.780 ( 1.725 -8.103 -0.309) 8.290 4.800 ( -0.560 -9.279 -0.209) 9.298 5.665 ( 0.381 2.052 -0.770) 2.225 5.671 ( -0.273 2.596 -0.961) 2.781 5.809 ( 0.629 -2.294 -0.852) 2.526 5.815 ( -0.045 -1.659 -0.922) 1.898 ======================= Grid point 112 (45/72) ======================= q-point: ( 0.00 0.45 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.904 ( 0.000 1.086 0.540) 1.213 0.912 ( 0.000 1.417 0.422) 1.478 1.014 ( 0.000 5.220 0.587) 5.253 1.051 ( 0.000 2.255 1.216) 2.561 1.122 ( 0.000 0.496 4.070) 4.100 1.224 ( 0.000 -9.502 1.861) 9.683 1.408 ( 0.000 0.363 2.666) 2.691 1.467 ( 0.000 -4.575 -0.987) 4.680 1.880 ( 0.000 3.362 2.050) 3.938 1.902 ( 0.000 5.073 -6.909) 8.571 1.989 ( 0.000 -1.998 -3.032) 3.631 1.998 ( 0.000 0.111 -3.494) 3.496 2.091 ( 0.000 -1.797 -9.071) 9.248 2.100 ( 0.000 -2.597 -1.959) 3.253 2.492 ( 0.000 4.391 3.588) 5.671 2.546 ( 0.000 2.806 0.380) 2.832 2.615 ( 0.000 -0.733 5.792) 5.838 2.637 ( 0.000 1.048 1.615) 1.925 2.679 ( 0.000 -1.186 0.343) 1.235 2.691 ( 0.000 -2.846 2.106) 3.540 2.814 ( 0.000 1.956 0.218) 1.968 2.852 ( 0.000 -1.752 -0.670) 1.876 3.150 ( 0.000 1.454 0.842) 1.680 3.161 ( 0.000 -0.055 0.310) 0.314 3.849 ( 0.000 -0.127 0.297) 0.324 3.882 ( 0.000 -3.293 -1.295) 3.538 4.254 ( 0.000 3.966 3.505) 5.293 4.347 ( 0.000 -5.202 2.811) 5.913 4.518 ( 0.000 1.139 -3.017) 3.225 4.566 ( 0.000 -3.413 -1.925) 3.918 4.681 ( 0.000 -0.572 1.462) 1.570 4.716 ( 0.000 -4.173 0.580) 4.213 5.641 ( 0.000 -0.517 -0.324) 0.610 5.646 ( 0.000 -1.165 -0.622) 1.321 5.752 ( 0.000 1.539 -0.926) 1.796 5.783 ( 0.000 -1.407 -1.475) 2.038 ======================= Grid point 113 (46/72) ======================= q-point: ( 0.14 0.45 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 193 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.877 ( -1.924 2.325 0.885) 3.145 0.907 ( -0.713 -0.467 0.572) 1.027 0.997 ( -1.504 4.348 -0.704) 4.654 1.067 ( 0.520 -0.542 0.198) 0.776 1.132 ( 1.479 1.639 4.023) 4.589 1.202 ( -1.809 -5.163 0.445) 5.489 1.357 ( -4.490 2.724 1.600) 5.490 1.467 ( -0.765 -6.885 -0.718) 6.965 1.890 ( 1.185 3.628 0.632) 3.868 1.922 ( 1.414 2.378 -3.546) 4.498 1.964 ( -1.310 1.421 -0.742) 2.070 2.039 ( 1.103 -3.651 -6.269) 7.338 2.072 ( 1.688 2.005 -3.715) 4.547 2.153 ( 3.389 -3.665 -5.306) 7.285 2.452 ( -4.117 3.550 2.224) 5.873 2.494 ( -5.086 2.750 -0.112) 5.783 2.586 ( -4.047 -2.198 4.262) 6.275 2.614 ( -1.627 1.382 3.199) 3.846 2.633 ( -4.365 -1.134 1.221) 4.672 2.678 ( -0.895 -1.354 1.698) 2.349 2.813 ( 0.285 2.970 0.476) 3.021 2.876 ( 2.120 -2.905 -0.885) 3.704 3.123 ( -2.742 1.843 0.775) 3.393 3.142 ( -1.924 -0.023 0.418) 1.969 3.869 ( 2.147 0.114 0.597) 2.231 3.904 ( 2.401 -3.291 -0.873) 4.166 4.254 ( -0.296 3.697 3.023) 4.785 4.352 ( 0.057 -5.824 2.290) 6.258 4.516 ( -0.362 1.831 -2.690) 3.274 4.577 ( 0.879 -3.859 -1.807) 4.351 4.652 ( -2.328 -0.759 2.252) 3.326 4.689 ( -2.346 -4.589 0.917) 5.234 5.651 ( 1.284 0.479 -0.346) 1.413 5.674 ( 2.216 -1.614 -0.904) 2.886 5.749 ( -0.311 1.449 -0.805) 1.686 5.782 ( -0.085 -1.615 -1.419) 2.151 ======================= Grid point 114 (47/72) ======================= q-point: ( 0.29 0.45 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 193 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.848 ( -0.802 3.334 0.823) 3.527 0.902 ( 0.486 -1.884 -0.293) 1.968 0.968 ( -1.475 3.682 -1.469) 4.230 1.045 ( -2.734 -3.780 -0.610) 4.705 1.154 ( -0.473 3.391 -0.666) 3.488 1.196 ( 2.081 1.455 2.029) 3.250 1.271 ( -4.077 3.200 0.400) 5.198 1.428 ( -3.412 -8.821 -0.853) 9.496 1.916 ( 0.962 2.300 -0.470) 2.537 1.932 ( -0.557 6.384 -0.229) 6.413 1.948 ( 0.040 -0.673 -1.022) 1.224 2.028 ( -1.125 -2.113 -3.442) 4.193 2.140 ( 3.709 1.043 -3.673) 5.323 2.208 ( 1.938 -3.452 -3.893) 5.552 2.350 ( -6.320 2.085 0.021) 6.655 2.391 ( -5.458 -0.822 -0.905) 5.594 2.491 ( -4.348 2.364 2.963) 5.768 2.550 ( -3.528 -0.269 1.130) 3.714 2.586 ( -1.381 0.519 4.136) 4.391 2.659 ( -1.386 -2.478 2.008) 3.477 2.833 ( 1.923 4.273 0.578) 4.722 2.922 ( 2.775 -3.916 -1.252) 4.961 3.055 ( -4.345 2.645 0.946) 5.174 3.096 ( -2.826 -0.997 0.148) 3.001 3.929 ( 4.270 0.615 1.284) 4.501 3.969 ( 4.446 -3.043 -0.019) 5.388 4.226 ( -3.071 2.641 2.197) 4.608 4.320 ( -4.231 -6.344 0.896) 7.678 4.512 ( 0.542 2.622 0.020) 2.678 4.586 ( 0.038 -2.716 -0.002) 2.716 4.626 ( -0.370 -3.366 1.188) 3.589 4.654 ( -1.058 -4.891 1.032) 5.110 5.680 ( 1.635 1.516 -0.493) 2.284 5.712 ( 1.516 -0.378 -1.399) 2.097 5.744 ( 0.029 0.054 -0.447) 0.451 5.779 ( -0.290 -2.051 -1.255) 2.423 ======================= Grid point 115 (48/72) ======================= q-point: ( 0.43 0.45 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 193 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.864 ( 2.578 4.484 -0.256) 5.179 0.915 ( -0.682 1.455 -1.695) 2.336 0.945 ( -0.216 0.023 -1.458) 1.474 0.980 ( -3.362 -2.071 -1.212) 4.131 1.152 ( 0.754 5.880 0.184) 5.931 1.185 ( -2.646 6.801 0.764) 7.337 1.275 ( 3.611 -5.244 -0.144) 6.369 1.351 ( -4.422 -8.036 -0.804) 9.207 1.910 ( 0.004 6.188 -0.425) 6.203 1.926 ( -1.102 3.319 -0.851) 3.599 1.963 ( 1.709 -0.703 -0.938) 2.072 1.999 ( -1.967 -1.304 -1.990) 3.087 2.192 ( 2.013 0.762 -2.335) 3.176 2.224 ( -0.072 -1.809 -1.301) 2.229 2.254 ( -2.431 0.369 -2.072) 3.216 2.294 ( -4.527 -3.585 -1.421) 5.947 2.468 ( 1.313 5.265 2.613) 6.023 2.505 ( -2.092 5.005 2.379) 5.923 2.582 ( 1.361 -4.423 2.348) 5.189 2.623 ( -2.420 -4.306 1.766) 5.246 2.885 ( 3.638 4.806 0.535) 6.051 2.957 ( -2.452 3.009 -0.576) 3.924 2.990 ( 0.873 -3.082 0.271) 3.215 3.040 ( -3.094 -2.875 -0.424) 4.245 4.022 ( 5.462 1.509 1.495) 5.861 4.063 ( 4.743 -1.149 0.234) 4.886 4.148 ( -4.018 -0.840 2.498) 4.805 4.208 ( -6.803 -5.373 1.239) 8.757 4.540 ( 2.100 1.673 1.518) 3.084 4.575 ( -1.371 0.626 1.455) 2.094 4.630 ( 0.734 -6.467 0.197) 6.512 4.643 ( -0.500 -5.574 0.280) 5.604 5.706 ( 1.069 2.153 -0.732) 2.512 5.720 ( -0.413 2.338 -1.103) 2.618 5.756 ( 0.952 -2.612 -0.718) 2.871 5.771 ( -0.587 -2.464 -1.032) 2.735 ======================= Grid point 154 (49/72) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.551 ( 0.000 0.000 8.860) 8.860 0.554 ( 0.000 0.000 11.725) 11.725 0.701 ( 0.000 0.000 -5.006) 5.006 0.793 ( 0.000 0.000 -9.612) 9.612 0.887 ( 0.000 0.000 2.518) 2.518 0.951 ( 0.000 0.000 -3.218) 3.218 1.096 ( 0.000 0.000 13.947) 13.947 1.272 ( 0.000 0.000 -2.936) 2.936 1.498 ( 0.000 0.000 16.531) 16.531 1.863 ( 0.000 0.000 -14.792) 14.792 1.876 ( 0.000 0.000 11.525) 11.525 2.059 ( 0.000 0.000 3.690) 3.690 2.100 ( 0.000 0.000 -3.671) 3.671 2.125 ( 0.000 0.000 5.225) 5.225 2.134 ( 0.000 0.000 -11.377) 11.377 2.331 ( 0.000 0.000 -9.084) 9.084 2.576 ( 0.000 0.000 2.382) 2.382 2.623 ( 0.000 0.000 -2.098) 2.098 2.698 ( 0.000 0.000 2.529) 2.529 2.750 ( 0.000 0.000 -2.144) 2.144 2.859 ( 0.000 0.000 3.019) 3.019 2.935 ( 0.000 0.000 -3.497) 3.497 3.429 ( 0.000 0.000 1.869) 1.869 3.480 ( 0.000 0.000 -2.615) 2.615 4.093 ( 0.000 0.000 3.732) 3.732 4.199 ( 0.000 0.000 -6.129) 6.129 4.518 ( 0.000 0.000 4.596) 4.596 4.614 ( 0.000 0.000 -3.904) 3.904 5.015 ( 0.000 0.000 2.885) 2.885 5.027 ( 0.000 0.000 0.380) 0.380 5.167 ( 0.000 0.000 4.105) 4.105 5.274 ( 0.000 0.000 -4.278) 4.278 5.434 ( 0.000 0.000 1.570) 1.570 5.471 ( 0.000 0.000 -1.650) 1.650 5.882 ( 0.000 0.000 1.783) 1.783 5.921 ( 0.000 0.000 -1.653) 1.653 ======================= Grid point 155 (50/72) ======================= q-point: ( 0.14 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.590 ( 3.528 0.000 8.588) 9.285 0.609 ( 5.536 0.000 6.559) 8.584 0.725 ( 2.354 0.000 -3.995) 4.637 0.774 ( -1.709 0.000 -7.742) 7.928 0.886 ( -0.077 0.000 2.409) 2.410 0.947 ( -0.460 0.000 -3.005) 3.040 1.118 ( 1.454 0.000 11.260) 11.354 1.270 ( 2.542 0.000 1.100) 2.770 1.543 ( 2.392 0.000 9.959) 10.242 1.818 ( -4.091 0.000 -8.580) 9.506 1.910 ( 3.630 0.000 10.844) 11.436 2.010 ( -4.011 0.000 6.021) 7.235 2.085 ( 2.016 0.000 -2.634) 3.317 2.151 ( 1.651 0.000 -10.415) 10.545 2.224 ( 3.418 0.000 -2.315) 4.128 2.316 ( -0.747 0.000 -7.462) 7.499 2.578 ( 0.615 0.000 0.154) 0.634 2.604 ( -1.937 0.000 -1.911) 2.721 2.681 ( -1.767 0.000 2.428) 3.003 2.734 ( -1.716 0.000 -2.281) 2.854 2.874 ( 1.900 0.000 3.055) 3.598 2.948 ( 1.499 0.000 -3.358) 3.678 3.431 ( 0.411 0.000 2.753) 2.783 3.512 ( 2.516 0.000 -4.375) 5.047 4.111 ( 1.699 0.000 3.193) 3.616 4.216 ( 1.464 0.000 -6.244) 6.413 4.520 ( 0.197 0.000 4.185) 4.190 4.607 ( -0.779 0.000 -3.500) 3.585 5.020 ( 0.508 0.000 2.575) 2.624 5.031 ( 0.449 0.000 0.329) 0.557 5.175 ( 0.843 0.000 4.249) 4.332 5.273 ( -0.067 0.000 -3.521) 3.522 5.438 ( 0.344 0.000 1.380) 1.422 5.470 ( -0.051 0.000 -1.506) 1.507 5.815 ( -4.645 0.000 6.208) 7.753 5.927 ( -1.151 0.000 -4.454) 4.600 ======================= Grid point 156 (51/72) ======================= q-point: ( 0.29 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.689 ( 7.192 0.000 3.760) 8.115 0.724 ( 6.211 0.000 2.881) 6.847 0.761 ( 1.434 0.000 -2.891) 3.227 0.778 ( 3.072 0.000 -1.923) 3.624 0.882 ( -0.465 0.000 2.030) 2.083 0.931 ( -1.326 0.000 -2.345) 2.694 1.137 ( 0.198 0.000 8.878) 8.880 1.312 ( -2.060 0.000 -5.045) 5.450 1.585 ( 4.333 0.000 13.060) 13.760 1.758 ( -1.705 0.000 -0.214) 1.718 1.954 ( -1.876 0.000 3.415) 3.896 2.004 ( 6.174 0.000 8.617) 10.601 2.075 ( -3.309 0.000 -6.061) 6.905 2.186 ( 1.753 0.000 -7.274) 7.482 2.252 ( 0.489 0.000 -1.095) 1.199 2.318 ( 0.567 0.000 -6.415) 6.440 2.558 ( -1.929 0.000 -0.776) 2.079 2.603 ( 1.060 0.000 -4.959) 5.071 2.639 ( -2.433 0.000 1.732) 2.986 2.689 ( -2.995 0.000 -2.511) 3.908 2.928 ( 3.516 0.000 2.821) 4.508 2.986 ( 2.110 0.000 -2.240) 3.077 3.448 ( 1.520 0.000 3.147) 3.495 3.547 ( 0.828 0.000 -5.085) 5.152 4.147 ( 2.067 0.000 1.247) 2.414 4.236 ( 0.367 0.000 -6.201) 6.212 4.527 ( 0.550 0.000 3.008) 3.058 4.587 ( -1.258 0.000 -2.351) 2.667 5.031 ( 0.663 0.000 1.946) 2.055 5.041 ( 0.466 0.000 0.352) 0.584 5.197 ( 1.507 0.000 4.368) 4.621 5.270 ( -0.411 0.000 -1.197) 1.265 5.446 ( 0.525 0.000 0.873) 1.019 5.468 ( -0.167 0.000 -1.101) 1.113 5.750 ( -1.873 0.000 7.185) 7.425 5.878 ( -3.675 0.000 -4.574) 5.867 ======================= Grid point 157 (52/72) ======================= q-point: ( 0.43 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.820 ( 5.803 0.000 3.500) 6.777 0.825 ( 4.288 0.000 0.353) 4.303 0.830 ( 2.391 0.000 -0.110) 2.394 0.840 ( 4.852 0.000 1.513) 5.082 0.867 ( -1.116 0.000 1.257) 1.681 0.895 ( -2.664 0.000 -1.211) 2.926 1.117 ( -0.956 0.000 4.962) 5.054 1.191 ( -8.083 0.000 -0.980) 8.142 1.694 ( 5.218 0.000 4.900) 7.158 1.744 ( -0.698 0.000 0.134) 0.711 1.944 ( 1.003 0.000 4.476) 4.587 1.997 ( -4.285 0.000 0.730) 4.347 2.121 ( 5.752 0.000 4.578) 7.351 2.193 ( -1.598 0.000 -1.516) 2.202 2.265 ( 1.562 0.000 -2.295) 2.776 2.307 ( -2.149 0.000 -5.463) 5.871 2.558 ( 1.920 0.000 -3.188) 3.721 2.599 ( -1.620 0.000 -6.102) 6.313 2.608 ( -0.314 0.000 -0.362) 0.479 2.633 ( -2.643 0.000 -2.243) 3.466 2.986 ( 2.370 0.000 1.594) 2.856 3.008 ( 0.081 0.000 -0.263) 0.275 3.490 ( 2.831 0.000 1.300) 3.115 3.537 ( -1.789 0.000 -2.367) 2.967 4.187 ( 2.182 0.000 -2.153) 3.065 4.224 ( -1.595 0.000 -5.054) 5.300 4.541 ( 0.998 0.000 1.274) 1.618 4.563 ( -1.307 0.000 -0.651) 1.460 5.042 ( 0.449 0.000 1.292) 1.367 5.046 ( 0.055 0.000 0.693) 0.695 5.228 ( 1.664 0.000 3.824) 4.171 5.255 ( -1.172 0.000 1.873) 2.210 5.456 ( 0.500 0.000 0.196) 0.538 5.464 ( -0.343 0.000 -0.502) 0.608 5.750 ( 1.763 0.000 3.113) 3.578 5.805 ( -3.786 0.000 -1.689) 4.146 ======================= Grid point 161 (53/72) ======================= q-point: ( 0.00 0.09 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.557 ( 0.000 1.706 8.261) 8.435 0.592 ( 0.000 3.417 6.191) 7.071 0.740 ( 0.000 3.627 -3.117) 4.782 0.794 ( 0.000 0.251 -6.323) 6.328 1.024 ( 0.000 11.897 1.985) 12.062 1.080 ( 0.000 10.617 -2.757) 10.969 1.144 ( 0.000 4.271 12.461) 13.173 1.335 ( 0.000 5.748 -4.433) 7.259 1.546 ( 0.000 4.698 14.769) 15.498 1.844 ( 0.000 -2.503 -11.017) 11.298 1.861 ( 0.000 -1.001 10.746) 10.793 2.084 ( 0.000 0.928 -3.847) 3.958 2.096 ( 0.000 1.572 5.430) 5.653 2.127 ( 0.000 1.412 -0.243) 1.432 2.130 ( 0.000 -1.919 -10.830) 10.999 2.318 ( 0.000 -1.759 -8.643) 8.821 2.591 ( 0.000 1.270 1.711) 2.131 2.623 ( 0.000 -0.063 -1.240) 1.242 2.671 ( 0.000 -1.989 2.146) 2.926 2.723 ( 0.000 -2.394 -2.339) 3.347 2.874 ( 0.000 1.551 2.580) 3.011 2.940 ( 0.000 0.596 -3.081) 3.138 3.388 ( 0.000 -4.077 2.060) 4.568 3.439 ( 0.000 -4.126 -2.314) 4.730 4.082 ( 0.000 -1.035 3.004) 3.177 4.162 ( 0.000 -3.242 -4.395) 5.462 4.488 ( 0.000 -2.839 5.343) 6.050 4.608 ( 0.000 -1.249 -5.220) 5.367 4.926 ( 0.000 -7.401 4.639) 8.735 4.981 ( 0.000 -4.800 -0.927) 4.889 5.152 ( 0.000 -1.035 2.109) 2.350 5.221 ( 0.000 -2.560 -3.743) 4.535 5.534 ( 0.000 6.735 2.537) 7.197 5.575 ( 0.000 7.559 -1.177) 7.650 5.826 ( 0.000 -4.921 0.994) 5.020 5.854 ( 0.000 -5.629 -1.481) 5.821 ======================= Grid point 162 (54/72) ======================= q-point: ( 0.14 0.09 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 193 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.589 ( 2.710 0.541 6.539) 7.099 0.623 ( 3.533 2.041 4.133) 5.808 0.771 ( 2.922 3.587 -2.397) 5.210 0.791 ( 0.263 1.676 -4.499) 4.808 1.024 ( -0.306 11.850 1.639) 11.966 1.068 ( -1.787 10.051 -1.949) 10.393 1.159 ( 0.929 3.421 9.952) 10.564 1.307 ( -0.427 3.438 -1.100) 3.635 1.598 ( 3.374 4.825 10.058) 11.654 1.780 ( -2.307 -1.675 0.579) 2.909 1.873 ( -2.364 -2.396 4.398) 5.538 2.048 ( -0.434 -2.764 -2.574) 3.802 2.083 ( -1.446 2.896 -1.272) 3.478 2.120 ( 2.543 -0.107 -5.608) 6.158 2.250 ( 4.504 1.061 -3.453) 5.774 2.314 ( 0.871 -0.605 -6.808) 6.890 2.587 ( -0.227 0.871 0.347) 0.964 2.607 ( -1.738 0.115 -1.188) 2.108 2.651 ( -2.026 -2.188 1.907) 3.540 2.703 ( -2.017 -2.732 -2.395) 4.155 2.889 ( 1.679 1.362 2.585) 3.370 2.952 ( 1.343 0.447 -2.957) 3.278 3.378 ( -0.971 -5.179 2.654) 5.900 3.446 ( 0.293 -6.197 -3.126) 6.947 4.100 ( 1.709 -1.059 2.347) 3.090 4.175 ( 1.176 -3.458 -4.272) 5.620 4.490 ( 0.179 -2.779 4.649) 5.420 4.596 ( -1.215 -1.531 -4.692) 5.083 4.949 ( 2.232 -6.295 4.059) 7.816 4.995 ( 1.336 -3.953 -0.755) 4.241 5.161 ( 1.071 -0.991 2.857) 3.208 5.241 ( 2.040 -1.930 -3.935) 4.834 5.511 ( -2.366 5.164 2.936) 6.394 5.563 ( -1.639 6.714 -1.820) 7.146 5.775 ( -2.843 -3.276 4.934) 6.569 5.871 ( -0.074 -4.514 -4.023) 6.047 ======================= Grid point 163 (55/72) ======================= q-point: ( 0.29 0.09 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 193 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.655 ( 4.740 -1.203 2.746) 5.609 0.696 ( 3.447 -0.294 -0.143) 3.462 0.823 ( 4.023 3.007 0.878) 5.099 0.845 ( 4.088 4.341 -0.545) 5.988 1.010 ( -1.055 11.110 0.455) 11.169 1.020 ( -2.581 8.074 -0.391) 8.485 1.165 ( -0.494 2.336 8.105) 8.450 1.305 ( -2.325 -0.669 -3.308) 4.098 1.639 ( 2.154 5.019 9.994) 11.389 1.773 ( 0.664 0.541 -0.415) 0.952 1.850 ( 1.214 -5.037 8.355) 9.831 2.030 ( -2.995 -3.388 -6.647) 8.040 2.075 ( 1.464 2.566 0.917) 3.093 2.154 ( 1.158 -1.612 -6.148) 6.461 2.297 ( 1.824 3.019 -0.293) 3.540 2.356 ( 2.131 2.938 -4.860) 6.065 2.562 ( -2.445 0.219 -0.865) 2.603 2.589 ( 0.159 -1.074 -3.639) 3.798 2.603 ( -2.795 -2.969 1.104) 4.224 2.652 ( -3.341 -3.397 -2.732) 5.493 2.935 ( 3.089 0.688 2.585) 4.086 2.987 ( 2.045 0.120 -2.024) 2.880 3.360 ( -0.631 -8.092 2.998) 8.652 3.438 ( -1.205 -9.584 -3.368) 10.230 4.136 ( 2.026 -1.134 0.676) 2.418 4.194 ( 0.613 -3.454 -3.940) 5.275 4.496 ( 0.471 -2.760 2.945) 4.063 4.566 ( -1.814 -2.092 -3.269) 4.284 4.996 ( 2.496 -3.945 2.709) 5.397 5.023 ( 1.388 -2.383 -0.268) 2.771 5.196 ( 2.809 -0.435 4.275) 5.134 5.292 ( 3.226 0.151 -3.940) 5.095 5.449 ( -4.107 1.356 4.056) 5.930 5.513 ( -3.392 3.343 -1.735) 5.068 5.750 ( 0.031 0.382 4.962) 4.977 5.849 ( -2.076 -2.147 -3.886) 4.901 ======================= Grid point 164 (56/72) ======================= q-point: ( 0.43 0.09 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 193 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.749 ( 4.323 -2.077 1.307) 4.971 0.760 ( 3.055 -1.151 0.654) 3.330 0.875 ( 0.596 1.570 1.251) 2.094 0.894 ( -0.666 1.803 -0.540) 1.996 1.004 ( 2.623 8.756 2.112) 9.381 1.018 ( 1.645 10.676 1.014) 10.850 1.140 ( -1.232 2.166 4.884) 5.483 1.201 ( -7.058 0.767 -0.263) 7.104 1.707 ( 4.323 1.277 4.882) 6.645 1.767 ( -1.715 1.957 -0.210) 2.610 1.901 ( 3.352 -4.730 3.516) 6.780 1.965 ( -3.565 -2.793 -1.918) 4.919 2.118 ( 2.882 0.716 2.121) 3.649 2.160 ( -0.971 -1.542 -1.263) 2.217 2.330 ( 2.043 5.197 -0.398) 5.599 2.367 ( -1.205 5.129 -3.254) 6.192 2.541 ( 0.617 -2.039 -2.383) 3.196 2.569 ( -0.319 -2.994 -2.629) 3.997 2.577 ( -1.945 -2.587 -3.865) 5.041 2.592 ( -2.225 -3.523 -3.034) 5.154 2.989 ( 2.281 0.225 1.779) 2.902 3.010 ( 0.125 0.167 -0.053) 0.215 3.366 ( 1.396 -11.009 1.349) 11.179 3.404 ( -2.283 -11.604 -1.567) 11.929 4.171 ( 1.643 -1.501 -1.501) 2.684 4.194 ( -0.703 -2.537 -3.176) 4.125 4.509 ( 0.970 -2.842 0.888) 3.132 4.533 ( -1.644 -2.631 -1.270) 3.352 5.032 ( 1.197 -2.080 1.373) 2.765 5.040 ( 0.324 -1.567 0.437) 1.659 5.263 ( 4.191 1.448 5.111) 6.766 5.334 ( -1.476 6.991 1.517) 7.304 5.389 ( 0.534 -6.433 0.270) 6.460 5.446 ( -3.688 -0.394 -2.278) 4.352 5.767 ( 1.632 1.508 2.006) 2.994 5.805 ( -2.364 0.269 -1.333) 2.727 ======================= Grid point 168 (57/72) ======================= q-point: ( 0.00 0.18 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.642 ( 0.000 6.154 4.666) 7.723 0.679 ( 0.000 4.961 0.662) 5.005 0.819 ( 0.000 2.644 -1.004) 2.828 0.833 ( 0.000 5.230 -1.354) 5.403 1.230 ( 0.000 3.860 8.009) 8.891 1.274 ( 0.000 10.810 -0.397) 10.817 1.302 ( 0.000 9.997 2.721) 10.361 1.471 ( 0.000 7.001 -7.521) 10.275 1.648 ( 0.000 3.594 7.129) 7.984 1.774 ( 0.000 -3.409 -3.601) 4.959 1.871 ( 0.000 3.060 5.749) 6.513 2.049 ( 0.000 -5.406 -9.898) 11.278 2.049 ( 0.000 -4.249 8.451) 9.459 2.158 ( 0.000 4.022 -0.878) 4.116 2.235 ( 0.000 7.509 -5.048) 9.048 2.256 ( 0.000 -2.625 -6.715) 7.210 2.583 ( 0.000 -3.305 0.862) 3.415 2.595 ( 0.000 -2.177 -0.034) 2.178 2.681 ( 0.000 2.652 -0.317) 2.670 2.689 ( 0.000 0.339 -1.187) 1.235 2.923 ( 0.000 3.311 1.522) 3.644 2.962 ( 0.000 1.573 -1.800) 2.390 3.270 ( 0.000 -7.413 2.268) 7.752 3.319 ( 0.000 -7.474 -1.929) 7.719 4.055 ( 0.000 -1.673 1.302) 2.119 4.084 ( 0.000 -4.252 -1.323) 4.453 4.413 ( 0.000 -4.344 6.243) 7.605 4.553 ( 0.000 -3.855 -5.960) 7.098 4.774 ( 0.000 -7.097 4.464) 8.384 4.855 ( 0.000 -6.943 -2.611) 7.418 5.094 ( 0.000 -5.329 3.189) 6.210 5.161 ( 0.000 -4.736 -2.920) 5.563 5.640 ( 0.000 2.482 4.342) 5.001 5.704 ( 0.000 4.188 -0.098) 4.189 5.735 ( 0.000 -2.244 -0.887) 2.413 5.748 ( 0.000 -3.624 -3.486) 5.029 ======================= Grid point 169 (58/72) ======================= q-point: ( 0.14 0.18 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 193 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.645 ( 0.415 4.889 3.744) 6.172 0.686 ( 0.995 3.896 0.152) 4.024 0.824 ( 1.267 2.903 1.079) 3.346 0.866 ( 2.843 4.629 -1.578) 5.656 1.225 ( -0.673 2.694 7.744) 8.226 1.251 ( -2.976 7.162 0.789) 7.796 1.285 ( -1.307 11.784 0.291) 11.859 1.398 ( -5.605 5.082 -4.403) 8.754 1.688 ( 2.835 3.554 6.418) 7.865 1.799 ( 2.380 -0.843 -2.611) 3.633 1.831 ( -4.101 2.510 5.891) 7.604 1.966 ( -2.440 -3.755 -4.933) 6.663 2.119 ( 1.302 -1.193 -1.153) 2.109 2.144 ( -1.187 0.958 -2.081) 2.580 2.282 ( 4.328 3.924 -3.660) 6.893 2.288 ( 3.834 -0.719 -3.605) 5.312 2.560 ( -2.350 -3.789 1.270) 4.636 2.587 ( -1.066 -2.612 -0.822) 2.939 2.663 ( -2.208 2.431 -0.689) 3.355 2.670 ( -1.839 1.610 -1.275) 2.757 2.927 ( 0.673 2.342 1.830) 3.047 2.969 ( 0.731 1.291 -1.919) 2.425 3.237 ( -3.197 -8.246 2.433) 9.172 3.286 ( -3.151 -8.949 -1.624) 9.626 4.068 ( 1.351 -2.170 0.906) 2.712 4.097 ( 1.209 -3.966 -1.410) 4.379 4.420 ( 0.593 -3.916 5.191) 6.530 4.540 ( -1.370 -3.700 -5.235) 6.556 4.810 ( 3.491 -6.999 4.258) 8.905 4.883 ( 2.714 -6.547 -2.330) 7.460 5.103 ( 1.020 -5.500 3.527) 6.612 5.174 ( 1.346 -5.654 -2.850) 6.473 5.594 ( -3.736 2.660 3.084) 5.526 5.654 ( -4.621 0.823 -1.916) 5.070 5.739 ( 2.101 1.282 1.952) 3.142 5.799 ( 2.142 -1.841 -3.146) 4.228 ======================= Grid point 170 (59/72) ======================= q-point: ( 0.29 0.18 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 193 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.673 ( 2.958 2.945 2.380) 4.805 0.715 ( 2.166 1.936 -1.122) 3.114 0.869 ( 2.976 1.797 3.647) 5.038 0.922 ( 2.530 3.107 -0.936) 4.115 1.165 ( -4.417 4.480 4.192) 7.559 1.213 ( -1.175 2.867 3.832) 4.928 1.258 ( -1.732 11.061 -0.993) 11.239 1.304 ( -4.398 1.214 -1.362) 4.762 1.737 ( 0.697 -1.037 6.133) 6.259 1.757 ( -0.656 5.524 4.130) 6.928 1.832 ( 0.054 -0.029 -0.641) 0.644 1.938 ( -1.602 -3.722 -7.714) 8.713 2.128 ( 1.045 1.993 -1.550) 2.732 2.138 ( 0.625 -0.051 -2.629) 2.703 2.355 ( 3.985 3.007 -0.313) 5.002 2.388 ( 5.356 -0.505 -2.350) 5.871 2.501 ( -3.709 -4.850 1.198) 6.222 2.553 ( -2.632 -4.040 -2.630) 5.492 2.605 ( -3.626 2.731 -0.877) 4.623 2.619 ( -3.489 2.569 -1.920) 4.739 2.953 ( 2.034 0.744 2.103) 3.019 2.991 ( 1.611 0.263 -1.500) 2.217 3.168 ( -3.697 -9.524 2.784) 10.589 3.218 ( -3.870 -11.066 -1.169) 11.781 4.099 ( 1.778 -2.655 0.082) 3.196 4.121 ( 1.222 -3.483 -1.576) 4.013 4.430 ( 0.437 -3.616 3.070) 4.764 4.507 ( -2.110 -3.562 -3.672) 5.534 4.886 ( 4.238 -6.556 3.569) 8.584 4.938 ( 2.719 -5.697 -1.296) 6.444 5.133 ( 2.212 -6.499 3.939) 7.915 5.203 ( 1.429 -8.188 -1.924) 8.532 5.523 ( -3.521 4.597 2.096) 6.158 5.572 ( -4.055 2.479 -1.759) 5.067 5.775 ( 1.650 1.782 1.639) 2.930 5.822 ( 0.381 -0.500 -2.384) 2.465 ======================= Grid point 171 (60/72) ======================= q-point: ( 0.43 0.18 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 193 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.745 ( 3.945 1.343 1.651) 4.483 0.765 ( 2.369 1.275 0.216) 2.699 0.896 ( 0.055 0.299 2.285) 2.305 0.927 ( -2.377 1.420 -0.788) 2.879 1.138 ( 2.297 2.754 4.694) 5.907 1.200 ( -1.145 2.722 0.321) 2.970 1.218 ( -2.056 3.982 2.943) 5.361 1.236 ( -2.259 7.938 0.627) 8.277 1.731 ( 1.410 0.189 5.077) 5.273 1.777 ( -2.057 -3.114 3.221) 4.930 1.830 ( 2.508 1.123 -3.022) 4.085 1.892 ( -3.258 -2.824 -6.244) 7.588 2.157 ( 1.523 2.573 -0.682) 3.067 2.163 ( 1.178 1.608 -1.126) 2.290 2.424 ( 2.572 1.135 0.570) 2.868 2.441 ( -1.317 -4.852 0.418) 5.045 2.468 ( 2.012 -1.482 -2.127) 3.282 2.508 ( -0.534 0.879 -3.719) 3.859 2.533 ( -3.457 0.285 -1.366) 3.728 2.559 ( -2.955 1.300 -2.785) 4.263 2.995 ( 2.200 0.098 2.002) 2.976 3.017 ( 0.415 0.562 0.044) 0.700 3.121 ( -0.658 -11.640 1.850) 11.804 3.151 ( -3.135 -11.838 -0.411) 12.253 4.128 ( 1.156 -2.727 -0.824) 3.074 4.137 ( 0.259 -2.958 -1.448) 3.304 4.440 ( 0.884 -3.791 0.749) 3.964 4.467 ( -1.962 -3.730 -1.636) 4.521 4.951 ( 2.428 -5.748 2.251) 6.634 4.970 ( 0.446 -5.227 0.433) 5.264 5.180 ( 2.539 -8.764 3.370) 9.727 5.213 ( -0.660 -10.431 0.884) 10.490 5.483 ( -0.415 6.712 -0.017) 6.725 5.507 ( -2.710 5.011 -1.715) 5.950 5.801 ( 1.163 1.496 0.559) 1.975 5.818 ( -0.652 0.709 -0.931) 1.340 ======================= Grid point 175 (61/72) ======================= q-point: ( 0.00 0.27 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.762 ( 0.000 5.012 1.250) 5.165 0.779 ( 0.000 4.629 -0.732) 4.686 0.903 ( 0.000 5.362 2.326) 5.844 0.940 ( 0.000 5.196 -0.195) 5.200 1.273 ( 0.000 0.319 9.159) 9.165 1.414 ( 0.000 3.405 -3.526) 4.902 1.475 ( 0.000 7.004 0.513) 7.023 1.555 ( 0.000 -0.999 -5.803) 5.888 1.665 ( 0.000 -1.443 4.647) 4.866 1.762 ( 0.000 3.332 -2.071) 3.923 1.943 ( 0.000 -4.079 -4.439) 6.028 1.948 ( 0.000 1.489 -2.495) 2.906 1.991 ( 0.000 1.188 3.887) 4.065 2.090 ( 0.000 -6.308 -4.745) 7.894 2.354 ( 0.000 7.388 1.613) 7.562 2.400 ( 0.000 7.777 -2.559) 8.187 2.532 ( 0.000 -2.086 0.035) 2.086 2.535 ( 0.000 -0.430 -0.021) 0.431 2.719 ( 0.000 1.731 0.921) 1.961 2.739 ( 0.000 2.550 -0.733) 2.654 2.982 ( 0.000 -1.016 1.044) 1.457 2.989 ( 0.000 1.551 0.188) 1.562 3.118 ( 0.000 -5.666 2.473) 6.182 3.174 ( 0.000 -5.186 -2.428) 5.727 3.997 ( 0.000 -4.312 0.886) 4.402 4.009 ( 0.000 -3.064 -0.407) 3.091 4.332 ( 0.000 -3.091 6.237) 6.960 4.473 ( 0.000 -3.657 -6.131) 7.139 4.644 ( 0.000 -5.923 3.917) 7.101 4.721 ( 0.000 -6.206 -2.775) 6.799 4.948 ( 0.000 -8.367 3.810) 9.193 5.016 ( 0.000 -9.044 -2.180) 9.303 5.639 ( 0.000 -0.536 1.407) 1.506 5.682 ( 0.000 -1.966 -2.386) 3.092 5.744 ( 0.000 0.913 0.906) 1.286 5.770 ( 0.000 1.247 -1.490) 1.943 ======================= Grid point 176 (62/72) ======================= q-point: ( 0.14 0.27 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 193 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.752 ( -0.726 4.929 1.067) 5.095 0.770 ( -0.596 4.410 -0.735) 4.510 0.903 ( 0.167 4.574 3.356) 5.676 0.958 ( 1.410 4.456 -0.870) 4.754 1.253 ( -2.361 -0.146 6.812) 7.211 1.334 ( -5.629 1.715 -0.981) 5.966 1.450 ( -7.210 -0.666 0.675) 7.272 1.486 ( -1.228 7.411 -2.549) 7.932 1.731 ( 4.266 -1.941 1.529) 4.930 1.785 ( 1.251 4.528 -1.707) 4.998 1.905 ( -3.261 0.619 -2.016) 3.883 1.927 ( -1.339 0.907 -4.330) 4.622 2.053 ( 4.951 -3.451 1.211) 6.155 2.111 ( 1.454 -2.979 -3.474) 4.802 2.346 ( 0.014 5.029 2.212) 5.494 2.400 ( 0.379 5.689 -2.712) 6.314 2.504 ( -2.668 -0.344 0.866) 2.826 2.523 ( -1.578 -1.643 -0.950) 2.468 2.710 ( -1.063 2.108 0.841) 2.506 2.732 ( -1.160 2.825 -0.951) 3.198 2.958 ( -2.297 -1.283 1.578) 3.068 2.980 ( -1.068 -2.021 -0.421) 2.324 3.091 ( -2.168 -3.759 2.082) 4.813 3.133 ( -3.739 -4.196 -1.450) 5.805 4.005 ( 1.022 -3.843 1.053) 4.113 4.026 ( 1.468 -3.395 -0.986) 3.828 4.345 ( 0.986 -3.112 5.323) 6.244 4.465 ( -0.928 -3.360 -5.279) 6.326 4.674 ( 3.044 -6.402 3.926) 8.104 4.749 ( 2.761 -6.517 -2.659) 7.561 4.949 ( 0.201 -8.876 3.801) 9.658 5.013 ( -0.284 -9.655 -1.832) 9.831 5.625 ( -1.307 0.888 0.851) 1.795 5.651 ( -2.193 -0.109 -1.297) 2.550 5.772 ( 1.874 0.491 -0.087) 1.939 5.785 ( 1.414 -0.113 -1.154) 1.829 ======================= Grid point 177 (63/72) ======================= q-point: ( 0.29 0.27 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 193 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.750 ( 0.745 3.729 1.279) 4.012 0.773 ( 1.204 3.894 -0.807) 4.155 0.904 ( -0.451 1.839 4.464) 4.849 0.978 ( 0.332 2.768 -1.771) 3.302 1.185 ( -3.958 -1.052 3.769) 5.566 1.252 ( -3.201 -0.244 -1.410) 3.506 1.335 ( -4.358 1.489 5.740) 7.359 1.435 ( -3.827 6.246 -2.829) 7.852 1.772 ( -2.097 3.491 -0.288) 4.083 1.791 ( -0.484 -1.856 -1.121) 2.222 1.833 ( -1.720 1.852 1.225) 2.809 1.918 ( -0.619 0.361 -6.627) 6.666 2.136 ( 3.764 -1.057 -0.978) 4.030 2.141 ( 2.288 -0.080 -1.822) 2.926 2.376 ( 2.718 0.374 1.966) 3.375 2.408 ( -1.476 -0.464 -0.749) 1.719 2.446 ( -2.158 2.727 0.351) 3.496 2.480 ( -2.097 -2.334 -2.114) 3.784 2.674 ( -2.718 2.826 0.355) 3.937 2.687 ( -3.301 3.029 -0.675) 4.531 2.917 ( -1.367 -4.892 2.663) 5.736 2.960 ( -0.955 -4.867 -1.175) 5.097 3.058 ( -1.326 -1.081 0.941) 1.953 3.067 ( -2.724 -0.783 0.251) 2.845 4.034 ( 1.989 -3.357 0.648) 3.955 4.056 ( 1.636 -3.122 -1.405) 3.794 4.357 ( 0.194 -3.441 3.509) 4.918 4.436 ( -2.192 -3.259 -3.606) 5.332 4.744 ( 4.036 -7.325 3.897) 9.226 4.807 ( 2.906 -7.044 -1.665) 7.800 4.957 ( 0.615 -9.995 3.349) 10.559 5.006 ( -0.445 -10.587 -1.063) 10.650 5.600 ( -1.104 2.991 0.182) 3.193 5.616 ( -1.500 1.896 -1.026) 2.627 5.800 ( 1.143 0.371 -0.090) 1.205 5.811 ( 1.047 -0.954 -1.038) 1.756 ======================= Grid point 178 (64/72) ======================= q-point: ( 0.43 0.27 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 193 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.781 ( 2.354 1.842 2.169) 3.693 0.806 ( 0.981 2.646 0.370) 2.846 0.893 ( 0.760 -0.103 2.788) 2.892 0.950 ( -3.441 0.918 -1.940) 4.056 1.151 ( 0.765 -0.460 4.155) 4.250 1.194 ( -3.159 -1.531 1.528) 3.829 1.307 ( 1.273 3.298 2.181) 4.153 1.360 ( -3.878 3.994 -1.626) 5.800 1.724 ( -1.935 0.761 1.317) 2.461 1.730 ( -2.714 -0.279 1.321) 3.032 1.860 ( 2.057 0.820 -3.419) 4.073 1.895 ( -1.666 1.083 -6.058) 6.375 2.193 ( 2.833 1.189 -1.224) 3.307 2.201 ( 2.659 0.924 -2.042) 3.477 2.343 ( -2.812 -2.931 0.842) 4.148 2.361 ( -3.769 -2.098 -0.989) 4.426 2.461 ( 2.872 -1.273 0.955) 3.284 2.485 ( 0.656 -1.137 -1.128) 1.731 2.627 ( -1.680 4.244 -0.040) 4.565 2.632 ( -2.086 4.292 -0.475) 4.796 2.915 ( 0.884 -6.156 2.427) 6.676 2.939 ( -1.393 -6.418 0.448) 6.583 3.037 ( -0.502 0.799 0.280) 0.984 3.041 ( -0.671 0.744 0.099) 1.007 4.069 ( 1.456 -2.759 -0.208) 3.127 4.079 ( 0.510 -2.618 -1.121) 2.893 4.361 ( 0.709 -3.934 1.274) 4.196 4.391 ( -2.335 -3.738 -1.406) 4.626 4.810 ( 2.796 -7.870 3.266) 8.968 4.838 ( 0.091 -7.600 1.034) 7.670 4.973 ( 1.161 -10.787 1.472) 10.948 4.994 ( -0.906 -10.888 -0.212) 10.928 5.589 ( -0.126 3.920 -0.388) 3.941 5.595 ( -0.757 3.448 -0.851) 3.631 5.816 ( 0.583 -0.148 -0.260) 0.655 5.821 ( 0.072 -0.604 -0.700) 0.928 ======================= Grid point 182 (65/72) ======================= q-point: ( 0.00 0.36 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.847 ( 0.000 3.850 0.534) 3.887 0.858 ( 0.000 3.294 -0.631) 3.354 1.001 ( 0.000 3.556 2.854) 4.559 1.030 ( 0.000 3.416 0.723) 3.492 1.258 ( 0.000 -1.101 8.615) 8.686 1.427 ( 0.000 -2.238 -1.854) 2.906 1.460 ( 0.000 -6.155 -2.920) 6.813 1.526 ( 0.000 -3.865 -3.538) 5.240 1.658 ( 0.000 3.756 4.804) 6.099 1.830 ( 0.000 1.362 -8.926) 9.029 1.916 ( 0.000 1.125 2.946) 3.153 1.987 ( 0.000 1.768 -1.422) 2.269 1.999 ( 0.000 -1.782 -1.720) 2.477 2.017 ( 0.000 0.634 -4.672) 4.715 2.450 ( 0.000 3.147 0.858) 3.262 2.477 ( 0.000 2.263 -1.276) 2.598 2.599 ( 0.000 6.273 1.248) 6.396 2.600 ( 0.000 5.589 1.207) 5.718 2.743 ( 0.000 0.386 1.473) 1.523 2.767 ( 0.000 -0.076 -0.378) 0.386 2.893 ( 0.000 -5.908 1.983) 6.232 2.908 ( 0.000 -5.897 0.262) 5.903 3.125 ( 0.000 2.872 1.031) 3.051 3.149 ( 0.000 1.044 -1.085) 1.506 3.914 ( 0.000 -3.844 1.068) 3.989 3.932 ( 0.000 -4.207 -0.876) 4.297 4.303 ( 0.000 0.199 5.078) 5.082 4.419 ( 0.000 -1.637 -5.418) 5.660 4.535 ( 0.000 -4.795 3.856) 6.153 4.607 ( 0.000 -5.087 -2.625) 5.724 4.793 ( 0.000 -6.333 2.575) 6.836 4.836 ( 0.000 -7.867 -1.214) 7.960 5.636 ( 0.000 0.082 -0.061) 0.102 5.651 ( 0.000 -1.155 -1.327) 1.759 5.745 ( 0.000 -0.655 0.885) 1.101 5.771 ( 0.000 -0.912 -1.512) 1.766 ======================= Grid point 183 (66/72) ======================= q-point: ( 0.14 0.36 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 193 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.836 ( -1.025 3.696 0.901) 3.940 0.853 ( -0.400 3.604 -0.810) 3.715 0.984 ( -1.562 2.878 3.472) 4.772 1.040 ( 0.531 3.193 -0.765) 3.326 1.223 ( -3.838 -2.002 5.071) 6.667 1.330 ( -7.370 -1.627 -4.109) 8.593 1.388 ( -3.941 -4.437 6.075) 8.493 1.542 ( -1.078 -3.108 -5.728) 6.605 1.731 ( 5.416 3.310 2.745) 6.916 1.859 ( 1.824 1.591 -7.773) 8.141 1.918 ( -0.934 1.779 0.110) 2.012 1.943 ( -2.757 0.319 -0.901) 2.918 2.026 ( 4.400 0.793 0.221) 4.476 2.078 ( 3.741 -0.415 -3.702) 5.280 2.415 ( -2.945 2.397 0.614) 3.846 2.436 ( -3.623 0.711 -1.063) 3.842 2.574 ( -2.764 5.171 1.847) 6.147 2.591 ( -1.681 5.938 0.402) 6.184 2.731 ( -1.421 -0.626 1.419) 2.103 2.750 ( -2.314 -1.506 0.184) 2.768 2.864 ( -2.385 -4.782 2.056) 5.725 2.895 ( -0.482 -3.564 -1.168) 3.781 3.107 ( -1.864 2.342 1.313) 3.268 3.129 ( -1.837 1.430 -0.653) 2.418 3.930 ( 1.774 -3.338 1.208) 3.968 3.952 ( 2.039 -3.674 -1.020) 4.324 4.307 ( 0.146 -0.542 4.629) 4.663 4.412 ( -0.928 -1.900 -4.898) 5.335 4.556 ( 2.134 -5.106 3.896) 6.768 4.628 ( 2.023 -5.423 -2.556) 6.327 4.783 ( -0.860 -6.881 2.653) 7.425 4.823 ( -1.169 -8.317 -0.963) 8.453 5.639 ( 0.262 0.460 -0.071) 0.534 5.651 ( 0.019 0.229 -1.185) 1.207 5.756 ( 1.122 -1.462 0.457) 1.899 5.776 ( 0.510 -1.110 -1.316) 1.796 ======================= Grid point 184 (67/72) ======================= q-point: ( 0.29 0.36 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 193 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.817 ( -0.690 3.198 1.675) 3.675 0.851 ( 0.397 3.457 -1.484) 3.783 0.942 ( -2.964 1.541 3.734) 5.011 1.030 ( -2.227 1.592 -3.398) 4.363 1.150 ( -2.587 -1.435 3.174) 4.338 1.214 ( -4.521 -1.980 -1.392) 5.128 1.343 ( -1.138 -1.435 6.245) 6.508 1.487 ( -4.292 -1.966 -5.251) 7.062 1.807 ( 1.956 3.918 0.564) 4.415 1.841 ( -3.263 2.954 0.277) 4.410 1.884 ( -2.101 4.021 -3.661) 5.830 1.914 ( -0.963 -0.267 -3.977) 4.100 2.123 ( 5.016 0.005 0.130) 5.017 2.144 ( 3.372 0.717 -1.927) 3.950 2.364 ( -2.823 -1.326 0.735) 3.204 2.384 ( -1.204 -1.965 -1.054) 2.534 2.495 ( -5.089 3.408 2.446) 6.595 2.529 ( -4.204 3.510 -0.667) 5.517 2.692 ( -2.187 -1.689 1.183) 3.006 2.703 ( -1.861 -0.546 0.387) 1.978 2.840 ( -0.021 -1.352 2.720) 3.038 2.898 ( 0.242 -0.553 -2.595) 2.664 3.066 ( -2.151 0.775 1.676) 2.835 3.091 ( -2.058 1.111 -0.499) 2.391 3.977 ( 3.098 -2.058 1.148) 3.892 4.001 ( 2.913 -2.172 -1.145) 3.809 4.299 ( -1.065 -2.177 3.699) 4.422 4.377 ( -2.901 -2.735 -3.372) 5.222 4.606 ( 2.991 -5.844 3.878) 7.624 4.670 ( 2.019 -6.159 -1.635) 6.684 4.770 ( -0.392 -7.866 2.244) 8.189 4.803 ( -0.884 -8.999 -0.728) 9.072 5.645 ( 0.290 1.467 -0.276) 1.521 5.651 ( -0.037 1.812 -0.881) 2.015 5.778 ( 1.038 -2.186 -0.157) 2.425 5.787 ( 0.576 -1.513 -0.945) 1.874 ======================= Grid point 185 (68/72) ======================= q-point: ( 0.43 0.36 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 193 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.821 ( 1.314 2.287 2.462) 3.608 0.858 ( -1.372 2.363 0.468) 2.772 0.902 ( 0.882 0.769 0.666) 1.347 0.962 ( -4.253 0.008 -3.074) 5.248 1.137 ( 0.643 -0.241 2.661) 2.748 1.160 ( -1.758 -0.973 1.265) 2.374 1.345 ( 1.528 -0.219 1.569) 2.202 1.402 ( -4.319 -0.667 -2.814) 5.198 1.779 ( -1.273 5.457 0.993) 5.690 1.799 ( -2.943 5.658 -0.977) 6.452 1.869 ( 1.111 1.602 -2.759) 3.378 1.894 ( -1.330 0.138 -4.557) 4.749 2.200 ( 3.265 -0.614 -0.362) 3.341 2.208 ( 3.269 0.096 -1.483) 3.591 2.306 ( -2.792 -2.861 1.576) 4.297 2.335 ( -4.562 -2.606 -1.228) 5.395 2.452 ( 0.851 1.805 2.298) 3.044 2.477 ( -1.534 1.326 0.062) 2.028 2.670 ( -0.130 -0.333 0.798) 0.874 2.680 ( -0.917 0.373 0.015) 0.989 2.856 ( 1.568 0.310 1.884) 2.471 2.888 ( -1.427 0.888 -0.825) 1.872 3.042 ( -0.207 -0.667 0.604) 0.923 3.056 ( -1.531 -0.106 -0.553) 1.632 4.033 ( 2.385 -0.493 0.446) 2.476 4.045 ( 1.258 -0.306 -0.815) 1.530 4.282 ( 0.012 -4.034 2.132) 4.563 4.315 ( -3.198 -3.979 -0.853) 5.176 4.658 ( 2.362 -6.487 3.358) 7.677 4.686 ( -0.446 -6.633 1.395) 6.792 4.774 ( 0.773 -8.644 0.111) 8.679 4.789 ( -0.743 -9.114 -0.797) 9.179 5.649 ( 0.147 2.236 -0.503) 2.296 5.650 ( -0.047 2.374 -0.663) 2.465 5.792 ( 0.430 -2.142 -0.462) 2.233 5.794 ( 0.150 -1.902 -0.680) 2.026 ======================= Grid point 189 (69/72) ======================= q-point: ( 0.00 0.45 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.914 ( 0.000 2.182 0.354) 2.210 0.918 ( 0.000 2.485 0.080) 2.487 1.038 ( 0.000 0.860 1.419) 1.660 1.063 ( 0.000 -0.471 -0.472) 0.667 1.254 ( 0.000 1.059 7.444) 7.519 1.314 ( 0.000 -5.307 6.097) 8.083 1.405 ( 0.000 -0.842 -5.121) 5.190 1.431 ( 0.000 -3.629 -2.303) 4.298 1.757 ( 0.000 4.985 -2.791) 5.713 1.825 ( 0.000 -1.328 -7.711) 7.824 1.928 ( 0.000 -0.330 1.791) 1.821 1.953 ( 0.000 -2.708 -0.937) 2.865 2.020 ( 0.000 2.699 -0.160) 2.704 2.050 ( 0.000 0.404 -2.363) 2.397 2.530 ( 0.000 4.445 0.942) 4.544 2.546 ( 0.000 3.484 -0.387) 3.506 2.677 ( 0.000 0.510 1.207) 1.310 2.686 ( 0.000 0.141 0.138) 0.197 2.717 ( 0.000 -0.954 2.758) 2.918 2.733 ( 0.000 -1.743 1.098) 2.060 2.826 ( 0.000 -0.316 0.714) 0.781 2.838 ( 0.000 -1.304 -0.504) 1.397 3.163 ( 0.000 0.737 0.304) 0.797 3.165 ( 0.000 0.333 0.031) 0.334 3.856 ( 0.000 -1.510 0.298) 1.539 3.863 ( 0.000 -2.170 -0.438) 2.213 4.333 ( 0.000 2.520 3.401) 4.233 4.389 ( 0.000 -2.315 -0.675) 2.411 4.474 ( 0.000 -0.260 0.438) 0.510 4.517 ( 0.000 -3.737 -2.403) 4.443 4.710 ( 0.000 -1.794 1.066) 2.087 4.723 ( 0.000 -3.171 -0.088) 3.172 5.636 ( 0.000 -0.253 -0.153) 0.296 5.637 ( 0.000 -0.100 -0.088) 0.133 5.733 ( 0.000 -0.083 -0.409) 0.418 5.746 ( 0.000 -1.223 -1.491) 1.928 ======================= Grid point 190 (70/72) ======================= q-point: ( 0.14 0.45 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 193 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.901 ( -1.174 2.597 1.087) 3.050 0.916 ( -0.346 2.063 -0.099) 2.094 1.008 ( -2.777 0.538 1.752) 3.327 1.052 ( -1.458 -2.263 -1.665) 3.166 1.219 ( -3.189 2.166 4.526) 5.946 1.292 ( -1.418 -4.554 6.664) 8.195 1.328 ( -5.519 2.551 -4.123) 7.347 1.427 ( -1.621 -6.460 -4.005) 7.772 1.822 ( 5.101 4.713 -1.575) 7.121 1.876 ( 4.005 0.429 -5.818) 7.076 1.931 ( 0.301 -1.158 0.825) 1.453 1.946 ( -0.590 -0.900 -0.771) 1.324 2.043 ( 2.674 1.995 0.667) 3.402 2.081 ( 3.092 -0.687 -2.459) 4.010 2.475 ( -5.405 3.672 0.641) 6.565 2.488 ( -5.642 3.081 -0.483) 6.446 2.638 ( -4.540 -0.972 1.219) 4.800 2.648 ( -4.198 -2.084 0.313) 4.697 2.698 ( -1.602 1.049 2.555) 3.192 2.715 ( -1.146 -0.165 0.884) 1.457 2.831 ( 0.694 0.620 1.056) 1.408 2.854 ( 1.505 -1.347 -1.008) 2.257 3.138 ( -2.500 0.774 0.498) 2.664 3.145 ( -2.110 0.094 -0.122) 2.115 3.883 ( 2.883 -1.049 0.607) 3.127 3.893 ( 3.089 -1.947 -0.321) 3.666 4.323 ( -1.299 1.991 2.968) 3.803 4.374 ( -1.762 -2.470 -1.153) 3.246 4.492 ( 1.852 -0.449 1.060) 2.180 4.533 ( 1.640 -3.824 -2.078) 4.651 4.691 ( -1.674 -2.058 1.237) 2.927 4.703 ( -1.811 -3.311 0.161) 3.777 5.647 ( 1.220 0.506 0.116) 1.326 5.656 ( 1.570 -0.095 -0.634) 1.696 5.733 ( 0.005 -0.365 -0.272) 0.455 5.747 ( 0.078 -1.450 -1.445) 2.048 ======================= Grid point 191 (71/72) ======================= q-point: ( 0.29 0.45 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 193 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.877 ( -1.120 2.676 1.660) 3.343 0.907 ( -0.440 1.269 -0.325) 1.382 0.949 ( -3.150 0.385 1.038) 3.339 1.005 ( -3.420 -3.379 -2.806) 5.566 1.173 ( -1.222 3.671 2.355) 4.530 1.238 ( -3.502 3.543 -2.890) 5.759 1.276 ( -0.560 -3.593 4.756) 5.987 1.379 ( -3.254 -7.289 -3.833) 8.855 1.893 ( 1.880 4.095 -0.289) 4.515 1.918 ( 0.393 2.432 -1.142) 2.715 1.933 ( -0.330 2.434 -0.771) 2.574 1.947 ( 0.806 0.598 -2.406) 2.607 2.112 ( 3.855 -0.151 0.833) 3.947 2.147 ( 3.190 -1.891 -2.067) 4.245 2.353 ( -7.020 1.091 0.432) 7.117 2.368 ( -6.464 0.273 -0.930) 6.536 2.544 ( -4.059 0.884 1.707) 4.491 2.563 ( -3.526 -0.459 -0.059) 3.556 2.663 ( -2.106 0.430 2.447) 3.257 2.688 ( -1.898 -1.016 0.206) 2.163 2.855 ( 1.884 1.901 1.383) 3.012 2.889 ( 2.222 -1.050 -1.644) 2.957 3.077 ( -3.905 0.509 0.901) 4.040 3.093 ( -3.388 -0.778 -0.494) 3.511 3.958 ( 4.991 0.105 1.137) 5.120 3.971 ( 5.117 -0.965 -0.027) 5.207 4.278 ( -3.544 0.451 2.309) 4.254 4.318 ( -4.243 -3.027 -1.138) 5.335 4.535 ( 2.545 -0.728 1.780) 3.190 4.570 ( 2.102 -3.649 -1.218) 4.384 4.660 ( -1.552 -2.708 1.216) 3.349 4.670 ( -1.551 -3.721 0.281) 4.042 5.673 ( 1.319 1.444 -0.011) 1.956 5.684 ( 1.197 1.097 -1.012) 1.913 5.735 ( 0.262 -1.467 -0.083) 1.493 5.748 ( 0.045 -2.001 -1.235) 2.352 ======================= Grid point 192 (72/72) ======================= q-point: ( 0.43 0.45 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 193 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.872 ( 0.761 2.514 1.043) 2.827 0.901 ( -2.055 1.752 -0.128) 2.704 0.908 ( 0.647 -0.441 -0.854) 1.158 0.941 ( -2.966 -1.904 -2.111) 4.108 1.171 ( 0.709 3.861 1.273) 4.127 1.193 ( -1.614 4.404 -0.358) 4.704 1.280 ( 1.071 -5.461 1.016) 5.657 1.318 ( -2.944 -6.557 -2.043) 7.472 1.902 ( 0.145 5.162 0.031) 5.164 1.913 ( -0.741 4.512 -0.481) 4.597 1.933 ( 0.334 3.112 -1.033) 3.296 1.946 ( -0.826 3.045 -2.035) 3.754 2.170 ( 2.792 -1.566 0.162) 3.206 2.191 ( 2.251 -2.509 -1.627) 3.743 2.239 ( -4.789 -1.691 0.596) 5.114 2.260 ( -4.943 -3.115 -1.274) 5.980 2.522 ( 1.140 4.020 1.826) 4.560 2.538 ( -0.050 3.616 0.415) 3.640 2.629 ( -0.949 -2.931 1.672) 3.505 2.647 ( -2.294 -3.252 0.144) 3.982 2.901 ( 2.933 3.271 0.974) 4.500 2.929 ( 1.312 1.861 -1.509) 2.731 3.008 ( -2.488 -1.818 1.013) 3.243 3.028 ( -3.270 -2.444 -0.740) 4.149 4.055 ( 4.869 2.357 1.246) 5.551 4.069 ( 4.475 1.832 0.020) 4.835 4.203 ( -3.595 -2.999 2.070) 5.119 4.226 ( -5.057 -4.414 0.018) 6.713 4.580 ( 2.082 -0.887 1.725) 2.845 4.600 ( 0.514 -1.866 0.215) 1.947 4.637 ( -0.516 -4.368 0.537) 4.431 4.647 ( -1.003 -4.513 -0.108) 4.624 5.691 ( 0.637 2.166 -0.369) 2.288 5.696 ( 0.140 2.251 -0.806) 2.396 5.742 ( 0.417 -2.531 -0.347) 2.588 5.748 ( -0.155 -2.508 -0.832) 2.647 =================== 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 3/13860 10.0 26.245 31.184 20.682 0.000 0.000 0.000 3/13860 20.0 5.775 7.269 4.654 0.000 0.000 0.000 3/13860 30.0 2.945 3.764 2.374 0.000 0.000 0.000 3/13860 40.0 1.975 2.559 1.595 0.000 0.000 0.000 3/13860 50.0 1.494 1.964 1.209 0.000 0.000 0.000 3/13860 60.0 1.207 1.606 0.978 0.000 0.000 0.000 3/13860 70.0 1.014 1.365 0.823 0.000 0.000 0.000 3/13860 80.0 0.876 1.190 0.712 0.000 0.000 0.000 3/13860 90.0 0.772 1.057 0.628 0.000 0.000 0.000 3/13860 100.0 0.691 0.951 0.562 0.000 0.000 0.000 3/13860 110.0 0.625 0.865 0.509 0.000 0.000 0.000 3/13860 120.0 0.571 0.793 0.466 0.000 0.000 0.000 3/13860 130.0 0.526 0.733 0.429 0.000 0.000 0.000 3/13860 140.0 0.488 0.681 0.398 0.000 0.000 0.000 3/13860 150.0 0.455 0.636 0.371 0.000 0.000 0.000 3/13860 160.0 0.426 0.597 0.347 0.000 0.000 0.000 3/13860 170.0 0.400 0.562 0.327 0.000 0.000 0.000 3/13860 180.0 0.378 0.531 0.308 0.000 0.000 0.000 3/13860 190.0 0.358 0.504 0.292 0.000 0.000 0.000 3/13860 200.0 0.339 0.479 0.277 0.000 0.000 0.000 3/13860 210.0 0.323 0.456 0.264 0.000 0.000 0.000 3/13860 220.0 0.308 0.436 0.252 0.000 0.000 0.000 3/13860 230.0 0.295 0.417 0.241 0.000 0.000 0.000 3/13860 240.0 0.282 0.400 0.231 0.000 0.000 0.000 3/13860 250.0 0.271 0.384 0.222 0.000 0.000 0.000 3/13860 260.0 0.261 0.369 0.213 0.000 0.000 0.000 3/13860 270.0 0.251 0.356 0.205 0.000 0.000 0.000 3/13860 280.0 0.242 0.343 0.198 0.000 0.000 0.000 3/13860 290.0 0.234 0.331 0.191 0.000 0.000 0.000 3/13860 300.0 0.226 0.320 0.185 0.000 0.000 0.000 3/13860 310.0 0.218 0.310 0.179 0.000 0.000 0.000 3/13860 320.0 0.212 0.300 0.173 0.000 0.000 0.000 3/13860 330.0 0.205 0.291 0.168 0.000 0.000 0.000 3/13860 340.0 0.199 0.283 0.163 0.000 0.000 0.000 3/13860 350.0 0.193 0.275 0.158 0.000 0.000 0.000 3/13860 360.0 0.188 0.267 0.154 0.000 0.000 0.000 3/13860 370.0 0.183 0.260 0.150 0.000 0.000 0.000 3/13860 380.0 0.178 0.253 0.146 0.000 0.000 0.000 3/13860 390.0 0.174 0.247 0.142 0.000 0.000 0.000 3/13860 400.0 0.169 0.241 0.138 0.000 0.000 0.000 3/13860 410.0 0.165 0.235 0.135 0.000 0.000 0.000 3/13860 420.0 0.161 0.229 0.132 0.000 0.000 0.000 3/13860 430.0 0.157 0.224 0.129 0.000 0.000 0.000 3/13860 440.0 0.154 0.219 0.126 0.000 0.000 0.000 3/13860 450.0 0.150 0.214 0.123 0.000 0.000 0.000 3/13860 460.0 0.147 0.209 0.120 0.000 0.000 0.000 3/13860 470.0 0.144 0.205 0.118 0.000 0.000 0.000 3/13860 480.0 0.141 0.201 0.115 0.000 0.000 0.000 3/13860 490.0 0.138 0.197 0.113 0.000 0.000 0.000 3/13860 500.0 0.135 0.193 0.111 0.000 0.000 0.000 3/13860 510.0 0.133 0.189 0.109 0.000 0.000 0.000 3/13860 520.0 0.130 0.185 0.106 0.000 0.000 0.000 3/13860 530.0 0.128 0.182 0.104 0.000 0.000 0.000 3/13860 540.0 0.125 0.178 0.103 0.000 0.000 0.000 3/13860 550.0 0.123 0.175 0.101 0.000 0.000 0.000 3/13860 560.0 0.121 0.172 0.099 0.000 0.000 0.000 3/13860 570.0 0.119 0.169 0.097 0.000 0.000 0.000 3/13860 580.0 0.117 0.166 0.095 0.000 0.000 0.000 3/13860 590.0 0.115 0.163 0.094 0.000 0.000 0.000 3/13860 600.0 0.113 0.161 0.092 0.000 0.000 0.000 3/13860 610.0 0.111 0.158 0.091 0.000 0.000 0.000 3/13860 620.0 0.109 0.155 0.089 0.000 0.000 0.000 3/13860 630.0 0.107 0.153 0.088 0.000 0.000 0.000 3/13860 640.0 0.106 0.151 0.086 0.000 0.000 0.000 3/13860 650.0 0.104 0.148 0.085 0.000 0.000 0.000 3/13860 660.0 0.103 0.146 0.084 0.000 0.000 0.000 3/13860 670.0 0.101 0.144 0.083 0.000 0.000 0.000 3/13860 680.0 0.099 0.142 0.081 0.000 0.000 0.000 3/13860 690.0 0.098 0.140 0.080 0.000 0.000 0.000 3/13860 700.0 0.097 0.138 0.079 0.000 0.000 0.000 3/13860 710.0 0.095 0.136 0.078 0.000 0.000 0.000 3/13860 720.0 0.094 0.134 0.077 0.000 0.000 0.000 3/13860 730.0 0.093 0.132 0.076 0.000 0.000 0.000 3/13860 740.0 0.091 0.130 0.075 0.000 0.000 0.000 3/13860 750.0 0.090 0.129 0.074 0.000 0.000 0.000 3/13860 760.0 0.089 0.127 0.073 0.000 0.000 0.000 3/13860 770.0 0.088 0.125 0.072 0.000 0.000 0.000 3/13860 780.0 0.087 0.124 0.071 0.000 0.000 0.000 3/13860 790.0 0.086 0.122 0.070 0.000 0.000 0.000 3/13860 800.0 0.085 0.121 0.069 0.000 0.000 0.000 3/13860 810.0 0.084 0.119 0.068 0.000 0.000 0.000 3/13860 820.0 0.083 0.118 0.068 0.000 0.000 0.000 3/13860 830.0 0.082 0.116 0.067 0.000 0.000 0.000 3/13860 840.0 0.081 0.115 0.066 0.000 0.000 0.000 3/13860 850.0 0.080 0.113 0.065 0.000 0.000 0.000 3/13860 860.0 0.079 0.112 0.064 0.000 0.000 0.000 3/13860 870.0 0.078 0.111 0.064 0.000 0.000 0.000 3/13860 880.0 0.077 0.110 0.063 0.000 0.000 0.000 3/13860 890.0 0.076 0.108 0.062 0.000 0.000 0.000 3/13860 900.0 0.075 0.107 0.062 0.000 0.000 0.000 3/13860 910.0 0.074 0.106 0.061 0.000 0.000 0.000 3/13860 920.0 0.074 0.105 0.060 0.000 0.000 0.000 3/13860 930.0 0.073 0.104 0.060 0.000 0.000 0.000 3/13860 940.0 0.072 0.103 0.059 0.000 0.000 0.000 3/13860 950.0 0.071 0.102 0.058 0.000 0.000 0.000 3/13860 960.0 0.070 0.100 0.058 0.000 0.000 0.000 3/13860 970.0 0.070 0.099 0.057 0.000 0.000 0.000 3/13860 980.0 0.069 0.098 0.056 0.000 0.000 0.000 3/13860 990.0 0.068 0.097 0.056 0.000 0.000 0.000 3/13860 1000.0 0.068 0.096 0.055 0.000 0.000 0.000 3/13860 Thermal conductivity related properties were written into "kappa-m7115.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:16:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|