----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:00:19]------------------------- Compiled with OpenMP support (max 128 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 8.507482319999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.094670559999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.251884820000001 Atomic positions (fractional): *1 Na 0.64630354100274 0.25000000000000 0.07284361698633 22.990 2 Na 0.14630354100274 0.25000000000000 0.42715638301367 22.990 3 Na 0.35369645899726 0.75000000000000 0.92715638301367 22.990 4 Na 0.85369645899726 0.75000000000000 0.57284361698633 22.990 *5 K 0.48608864031311 0.75000000000000 0.31397379813122 39.098 6 K 0.01391135968690 0.25000000000000 0.81397379813121 39.098 7 K 0.98608864031310 0.75000000000000 0.18602620186878 39.098 8 K 0.51391135968690 0.25000000000000 0.68602620186879 39.098 *9 Te 0.77673255440131 0.25000000000000 0.39204430548526 127.600 10 Te 0.27673255440131 0.25000000000000 0.10795569451474 127.600 11 Te 0.72326744559869 0.75000000000000 0.89204430548526 127.600 12 Te 0.22326744559869 0.75000000000000 0.60795569451474 127.600 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.507482319999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.094670559999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.251884820000001 Atomic positions (fractional): *1 Na 0.64630354100274 0.25000000000000 0.07284361698633 22.990 > 1 2 Na 0.14630354100274 0.25000000000000 0.42715638301367 22.990 > 2 3 Na 0.35369645899726 0.75000000000000 0.92715638301367 22.990 > 3 4 Na 0.85369645899726 0.75000000000000 0.57284361698633 22.990 > 4 *5 K 0.48608864031311 0.75000000000000 0.31397379813122 39.098 > 5 6 K 0.01391135968690 0.25000000000000 0.81397379813121 39.098 > 6 7 K 0.98608864031310 0.75000000000000 0.18602620186878 39.098 > 7 8 K 0.51391135968690 0.25000000000000 0.68602620186879 39.098 > 8 *9 Te 0.77673255440131 0.25000000000000 0.39204430548526 127.600 > 9 10 Te 0.27673255440131 0.25000000000000 0.10795569451474 127.600 > 10 11 Te 0.72326744559869 0.75000000000000 0.89204430548526 127.600 > 11 12 Te 0.22326744559869 0.75000000000000 0.60795569451474 127.600 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 17.014964639999999 0.000000000000000 0.000000000000000 b 0.000000000000000 15.284011679999997 0.000000000000000 c 0.000000000000000 0.000000000000000 18.503769640000002 Atomic positions (fractional): *1 Na 0.32315177050137 0.08333333333333 0.03642180849317 22.990 > 1 2 Na 0.82315177050137 0.08333333333333 0.03642180849317 22.990 > 1 3 Na 0.32315177050137 0.41666666666667 0.03642180849317 22.990 > 1 4 Na 0.82315177050137 0.41666666666667 0.03642180849317 22.990 > 1 5 Na 0.32315177050137 0.75000000000000 0.03642180849317 22.990 > 1 6 Na 0.82315177050137 0.75000000000000 0.03642180849317 22.990 > 1 7 Na 0.32315177050137 0.08333333333333 0.53642180849317 22.990 > 1 8 Na 0.82315177050137 0.08333333333333 0.53642180849317 22.990 > 1 9 Na 0.32315177050137 0.41666666666667 0.53642180849317 22.990 > 1 10 Na 0.82315177050137 0.41666666666667 0.53642180849317 22.990 > 1 11 Na 0.32315177050137 0.75000000000000 0.53642180849317 22.990 > 1 12 Na 0.82315177050137 0.75000000000000 0.53642180849317 22.990 > 1 13 Na 0.07315177050137 0.08333333333333 0.21357819150683 22.990 > 2 14 Na 0.57315177050137 0.08333333333333 0.21357819150683 22.990 > 2 15 Na 0.07315177050137 0.41666666666667 0.21357819150683 22.990 > 2 16 Na 0.57315177050137 0.41666666666667 0.21357819150683 22.990 > 2 17 Na 0.07315177050137 0.75000000000000 0.21357819150683 22.990 > 2 18 Na 0.57315177050137 0.75000000000000 0.21357819150683 22.990 > 2 19 Na 0.07315177050137 0.08333333333333 0.71357819150683 22.990 > 2 20 Na 0.57315177050137 0.08333333333333 0.71357819150683 22.990 > 2 21 Na 0.07315177050137 0.41666666666667 0.71357819150683 22.990 > 2 22 Na 0.57315177050137 0.41666666666667 0.71357819150683 22.990 > 2 23 Na 0.07315177050137 0.75000000000000 0.71357819150683 22.990 > 2 24 Na 0.57315177050137 0.75000000000000 0.71357819150683 22.990 > 2 25 Na 0.17684822949863 0.25000000000000 0.46357819150683 22.990 > 3 26 Na 0.67684822949863 0.25000000000000 0.46357819150683 22.990 > 3 27 Na 0.17684822949863 0.58333333333333 0.46357819150683 22.990 > 3 28 Na 0.67684822949863 0.58333333333333 0.46357819150683 22.990 > 3 29 Na 0.17684822949863 0.91666666666667 0.46357819150683 22.990 > 3 30 Na 0.67684822949863 0.91666666666667 0.46357819150683 22.990 > 3 31 Na 0.17684822949863 0.25000000000000 0.96357819150683 22.990 > 3 32 Na 0.67684822949863 0.25000000000000 0.96357819150683 22.990 > 3 33 Na 0.17684822949863 0.58333333333333 0.96357819150683 22.990 > 3 34 Na 0.67684822949863 0.58333333333333 0.96357819150683 22.990 > 3 35 Na 0.17684822949863 0.91666666666667 0.96357819150683 22.990 > 3 36 Na 0.67684822949863 0.91666666666667 0.96357819150683 22.990 > 3 37 Na 0.42684822949863 0.25000000000000 0.28642180849317 22.990 > 4 38 Na 0.92684822949863 0.25000000000000 0.28642180849317 22.990 > 4 39 Na 0.42684822949863 0.58333333333333 0.28642180849317 22.990 > 4 40 Na 0.92684822949863 0.58333333333333 0.28642180849317 22.990 > 4 41 Na 0.42684822949863 0.91666666666667 0.28642180849317 22.990 > 4 42 Na 0.92684822949863 0.91666666666667 0.28642180849317 22.990 > 4 43 Na 0.42684822949863 0.25000000000000 0.78642180849317 22.990 > 4 44 Na 0.92684822949863 0.25000000000000 0.78642180849317 22.990 > 4 45 Na 0.42684822949863 0.58333333333333 0.78642180849317 22.990 > 4 46 Na 0.92684822949863 0.58333333333333 0.78642180849317 22.990 > 4 47 Na 0.42684822949863 0.91666666666667 0.78642180849317 22.990 > 4 48 Na 0.92684822949863 0.91666666666667 0.78642180849317 22.990 > 4 *49 K 0.24304432015655 0.25000000000000 0.15698689906561 39.098 > 5 50 K 0.74304432015655 0.25000000000000 0.15698689906561 39.098 > 5 51 K 0.24304432015655 0.58333333333333 0.15698689906561 39.098 > 5 52 K 0.74304432015655 0.58333333333333 0.15698689906561 39.098 > 5 53 K 0.24304432015655 0.91666666666667 0.15698689906561 39.098 > 5 54 K 0.74304432015655 0.91666666666667 0.15698689906561 39.098 > 5 55 K 0.24304432015655 0.25000000000000 0.65698689906561 39.098 > 5 56 K 0.74304432015655 0.25000000000000 0.65698689906561 39.098 > 5 57 K 0.24304432015655 0.58333333333333 0.65698689906561 39.098 > 5 58 K 0.74304432015655 0.58333333333333 0.65698689906561 39.098 > 5 59 K 0.24304432015655 0.91666666666667 0.65698689906561 39.098 > 5 60 K 0.74304432015655 0.91666666666667 0.65698689906561 39.098 > 5 61 K 0.00695567984345 0.08333333333333 0.40698689906561 39.098 > 6 62 K 0.50695567984345 0.08333333333333 0.40698689906561 39.098 > 6 63 K 0.00695567984345 0.41666666666667 0.40698689906561 39.098 > 6 64 K 0.50695567984345 0.41666666666667 0.40698689906561 39.098 > 6 65 K 0.00695567984345 0.75000000000000 0.40698689906561 39.098 > 6 66 K 0.50695567984345 0.75000000000000 0.40698689906561 39.098 > 6 67 K 0.00695567984345 0.08333333333333 0.90698689906561 39.098 > 6 68 K 0.50695567984345 0.08333333333333 0.90698689906561 39.098 > 6 69 K 0.00695567984345 0.41666666666667 0.90698689906561 39.098 > 6 70 K 0.50695567984345 0.41666666666667 0.90698689906561 39.098 > 6 71 K 0.00695567984345 0.75000000000000 0.90698689906561 39.098 > 6 72 K 0.50695567984345 0.75000000000000 0.90698689906561 39.098 > 6 73 K 0.49304432015655 0.25000000000000 0.09301310093439 39.098 > 7 74 K 0.99304432015655 0.25000000000000 0.09301310093439 39.098 > 7 75 K 0.49304432015655 0.58333333333333 0.09301310093439 39.098 > 7 76 K 0.99304432015655 0.58333333333333 0.09301310093439 39.098 > 7 77 K 0.49304432015655 0.91666666666667 0.09301310093439 39.098 > 7 78 K 0.99304432015655 0.91666666666667 0.09301310093439 39.098 > 7 79 K 0.49304432015655 0.25000000000000 0.59301310093439 39.098 > 7 80 K 0.99304432015655 0.25000000000000 0.59301310093439 39.098 > 7 81 K 0.49304432015655 0.58333333333333 0.59301310093439 39.098 > 7 82 K 0.99304432015655 0.58333333333333 0.59301310093439 39.098 > 7 83 K 0.49304432015655 0.91666666666667 0.59301310093439 39.098 > 7 84 K 0.99304432015655 0.91666666666667 0.59301310093439 39.098 > 7 85 K 0.25695567984345 0.08333333333333 0.34301310093439 39.098 > 8 86 K 0.75695567984345 0.08333333333333 0.34301310093439 39.098 > 8 87 K 0.25695567984345 0.41666666666667 0.34301310093439 39.098 > 8 88 K 0.75695567984345 0.41666666666667 0.34301310093439 39.098 > 8 89 K 0.25695567984345 0.75000000000000 0.34301310093439 39.098 > 8 90 K 0.75695567984345 0.75000000000000 0.34301310093439 39.098 > 8 91 K 0.25695567984345 0.08333333333333 0.84301310093439 39.098 > 8 92 K 0.75695567984345 0.08333333333333 0.84301310093439 39.098 > 8 93 K 0.25695567984345 0.41666666666667 0.84301310093439 39.098 > 8 94 K 0.75695567984345 0.41666666666667 0.84301310093439 39.098 > 8 95 K 0.25695567984345 0.75000000000000 0.84301310093439 39.098 > 8 96 K 0.75695567984345 0.75000000000000 0.84301310093439 39.098 > 8 *97 Te 0.38836627720065 0.08333333333333 0.19602215274263 127.600 > 9 98 Te 0.88836627720065 0.08333333333333 0.19602215274263 127.600 > 9 99 Te 0.38836627720065 0.41666666666667 0.19602215274263 127.600 > 9 100 Te 0.88836627720065 0.41666666666667 0.19602215274263 127.600 > 9 101 Te 0.38836627720065 0.75000000000000 0.19602215274263 127.600 > 9 102 Te 0.88836627720065 0.75000000000000 0.19602215274263 127.600 > 9 103 Te 0.38836627720065 0.08333333333333 0.69602215274263 127.600 > 9 104 Te 0.88836627720065 0.08333333333333 0.69602215274263 127.600 > 9 105 Te 0.38836627720065 0.41666666666667 0.69602215274263 127.600 > 9 106 Te 0.88836627720065 0.41666666666667 0.69602215274263 127.600 > 9 107 Te 0.38836627720065 0.75000000000000 0.69602215274263 127.600 > 9 108 Te 0.88836627720065 0.75000000000000 0.69602215274263 127.600 > 9 109 Te 0.13836627720065 0.08333333333333 0.05397784725737 127.600 > 10 110 Te 0.63836627720065 0.08333333333333 0.05397784725737 127.600 > 10 111 Te 0.13836627720065 0.41666666666667 0.05397784725737 127.600 > 10 112 Te 0.63836627720065 0.41666666666667 0.05397784725737 127.600 > 10 113 Te 0.13836627720065 0.75000000000000 0.05397784725737 127.600 > 10 114 Te 0.63836627720065 0.75000000000000 0.05397784725737 127.600 > 10 115 Te 0.13836627720065 0.08333333333333 0.55397784725737 127.600 > 10 116 Te 0.63836627720065 0.08333333333333 0.55397784725737 127.600 > 10 117 Te 0.13836627720065 0.41666666666667 0.55397784725737 127.600 > 10 118 Te 0.63836627720065 0.41666666666667 0.55397784725737 127.600 > 10 119 Te 0.13836627720065 0.75000000000000 0.55397784725737 127.600 > 10 120 Te 0.63836627720065 0.75000000000000 0.55397784725737 127.600 > 10 121 Te 0.36163372279935 0.25000000000000 0.44602215274263 127.600 > 11 122 Te 0.86163372279935 0.25000000000000 0.44602215274263 127.600 > 11 123 Te 0.36163372279935 0.58333333333333 0.44602215274263 127.600 > 11 124 Te 0.86163372279935 0.58333333333333 0.44602215274263 127.600 > 11 125 Te 0.36163372279935 0.91666666666667 0.44602215274263 127.600 > 11 126 Te 0.86163372279935 0.91666666666667 0.44602215274263 127.600 > 11 127 Te 0.36163372279935 0.25000000000000 0.94602215274263 127.600 > 11 128 Te 0.86163372279935 0.25000000000000 0.94602215274263 127.600 > 11 129 Te 0.36163372279935 0.58333333333333 0.94602215274263 127.600 > 11 130 Te 0.86163372279935 0.58333333333333 0.94602215274263 127.600 > 11 131 Te 0.36163372279935 0.91666666666667 0.94602215274263 127.600 > 11 132 Te 0.86163372279935 0.91666666666667 0.94602215274263 127.600 > 11 133 Te 0.11163372279935 0.25000000000000 0.30397784725737 127.600 > 12 134 Te 0.61163372279935 0.25000000000000 0.30397784725737 127.600 > 12 135 Te 0.11163372279935 0.58333333333333 0.30397784725737 127.600 > 12 136 Te 0.61163372279935 0.58333333333333 0.30397784725737 127.600 > 12 137 Te 0.11163372279935 0.91666666666667 0.30397784725737 127.600 > 12 138 Te 0.61163372279935 0.91666666666667 0.30397784725737 127.600 > 12 139 Te 0.11163372279935 0.25000000000000 0.80397784725737 127.600 > 12 140 Te 0.61163372279935 0.25000000000000 0.80397784725737 127.600 > 12 141 Te 0.11163372279935 0.58333333333333 0.80397784725737 127.600 > 12 142 Te 0.61163372279935 0.58333333333333 0.80397784725737 127.600 > 12 143 Te 0.11163372279935 0.91666666666667 0.80397784725737 127.600 > 12 144 Te 0.61163372279935 0.91666666666667 0.80397784725737 127.600 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.7123231 0.0000000 0.0000000 0.0000000 4.7768589 0.0000000 0.0000000 0.0000000 4.7439938 -------------------------- Born effective charges -------------------------- 1 Na 0.9545583 0.0000000 0.0770258 0.0000000 1.0200669 0.0000000 0.0248480 0.0000000 1.0498497 2 Na 0.9545583 0.0000000 -0.0770258 0.0000000 1.0200669 0.0000000 -0.0248480 0.0000000 1.0498497 3 Na 0.9545583 0.0000000 0.0770258 0.0000000 1.0200669 0.0000000 0.0248480 0.0000000 1.0498497 4 Na 0.9545583 0.0000000 -0.0770258 0.0000000 1.0200669 0.0000000 -0.0248480 0.0000000 1.0498497 5 K 1.1379888 0.0000000 -0.0069381 0.0000000 1.1553198 0.0000000 0.0402004 0.0000000 1.0950747 6 K 1.1379888 0.0000000 0.0069381 0.0000000 1.1553198 0.0000000 -0.0402004 0.0000000 1.0950747 7 K 1.1379888 0.0000000 0.0069381 0.0000000 1.1553198 0.0000000 -0.0402004 0.0000000 1.0950747 8 K 1.1379888 0.0000000 -0.0069381 0.0000000 1.1553198 0.0000000 0.0402004 0.0000000 1.0950747 9 Te -2.0925471 0.0000000 -0.0796432 0.0000000 -2.1753867 0.0000000 -0.1320982 0.0000000 -2.1449245 10 Te -2.0925471 0.0000000 0.0796432 0.0000000 -2.1753867 0.0000000 0.1320982 0.0000000 -2.1449245 11 Te -2.0925471 0.0000000 0.0796432 0.0000000 -2.1753867 0.0000000 0.1320982 0.0000000 -2.1449245 12 Te -2.0925471 0.0000000 -0.0796432 0.0000000 -2.1753867 0.0000000 -0.1320982 0.0000000 -2.1449245 ---------------------------------------------------------------------------- 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): 0.005 Solver_block: 100 / 240 - Time: 1.635 Solver_block: 200 / 240 - Time: 1.670 Solver_block: 240 / 240 - Time: 0.749 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 4.107 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) 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 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:00:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:00:42]------------------------- Compiled with OpenMP support (max 128 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 8.507482319999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.094670559999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.251884820000001 Atomic positions (fractional): 1 Na 0.64630354100274 0.25000000000000 0.07284361698633 22.990 2 Na 0.14630354100274 0.25000000000000 0.42715638301367 22.990 3 Na 0.35369645899726 0.75000000000000 0.92715638301367 22.990 4 Na 0.85369645899726 0.75000000000000 0.57284361698633 22.990 5 K 0.48608864031311 0.75000000000000 0.31397379813122 39.098 6 K 0.01391135968690 0.25000000000000 0.81397379813121 39.098 7 K 0.98608864031310 0.75000000000000 0.18602620186878 39.098 8 K 0.51391135968690 0.25000000000000 0.68602620186879 39.098 9 Te 0.77673255440131 0.25000000000000 0.39204430548526 127.600 10 Te 0.27673255440131 0.25000000000000 0.10795569451474 127.600 11 Te 0.72326744559869 0.75000000000000 0.89204430548526 127.600 12 Te 0.22326744559869 0.75000000000000 0.60795569451474 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.014964639999999 0.000000000000000 0.000000000000000 b 0.000000000000000 15.284011679999997 0.000000000000000 c 0.000000000000000 0.000000000000000 18.503769640000002 Atomic positions (fractional): 1 Na 0.32315177050137 0.08333333333333 0.03642180849317 22.990 > 1 2 Na 0.82315177050137 0.08333333333333 0.03642180849317 22.990 > 1 3 Na 0.32315177050137 0.41666666666667 0.03642180849317 22.990 > 1 4 Na 0.82315177050137 0.41666666666667 0.03642180849317 22.990 > 1 5 Na 0.32315177050137 0.75000000000000 0.03642180849317 22.990 > 1 6 Na 0.82315177050137 0.75000000000000 0.03642180849317 22.990 > 1 7 Na 0.32315177050137 0.08333333333333 0.53642180849317 22.990 > 1 8 Na 0.82315177050137 0.08333333333333 0.53642180849317 22.990 > 1 9 Na 0.32315177050137 0.41666666666667 0.53642180849317 22.990 > 1 10 Na 0.82315177050137 0.41666666666667 0.53642180849317 22.990 > 1 11 Na 0.32315177050137 0.75000000000000 0.53642180849317 22.990 > 1 12 Na 0.82315177050137 0.75000000000000 0.53642180849317 22.990 > 1 13 Na 0.07315177050137 0.08333333333333 0.21357819150683 22.990 > 13 14 Na 0.57315177050137 0.08333333333333 0.21357819150683 22.990 > 13 15 Na 0.07315177050137 0.41666666666667 0.21357819150683 22.990 > 13 16 Na 0.57315177050137 0.41666666666667 0.21357819150683 22.990 > 13 17 Na 0.07315177050137 0.75000000000000 0.21357819150683 22.990 > 13 18 Na 0.57315177050137 0.75000000000000 0.21357819150683 22.990 > 13 19 Na 0.07315177050137 0.08333333333333 0.71357819150683 22.990 > 13 20 Na 0.57315177050137 0.08333333333333 0.71357819150683 22.990 > 13 21 Na 0.07315177050137 0.41666666666667 0.71357819150683 22.990 > 13 22 Na 0.57315177050137 0.41666666666667 0.71357819150683 22.990 > 13 23 Na 0.07315177050137 0.75000000000000 0.71357819150683 22.990 > 13 24 Na 0.57315177050137 0.75000000000000 0.71357819150683 22.990 > 13 25 Na 0.17684822949863 0.25000000000000 0.46357819150683 22.990 > 25 26 Na 0.67684822949863 0.25000000000000 0.46357819150683 22.990 > 25 27 Na 0.17684822949863 0.58333333333333 0.46357819150683 22.990 > 25 28 Na 0.67684822949863 0.58333333333333 0.46357819150683 22.990 > 25 29 Na 0.17684822949863 0.91666666666667 0.46357819150683 22.990 > 25 30 Na 0.67684822949863 0.91666666666667 0.46357819150683 22.990 > 25 31 Na 0.17684822949863 0.25000000000000 0.96357819150683 22.990 > 25 32 Na 0.67684822949863 0.25000000000000 0.96357819150683 22.990 > 25 33 Na 0.17684822949863 0.58333333333333 0.96357819150683 22.990 > 25 34 Na 0.67684822949863 0.58333333333333 0.96357819150683 22.990 > 25 35 Na 0.17684822949863 0.91666666666667 0.96357819150683 22.990 > 25 36 Na 0.67684822949863 0.91666666666667 0.96357819150683 22.990 > 25 37 Na 0.42684822949863 0.25000000000000 0.28642180849317 22.990 > 37 38 Na 0.92684822949863 0.25000000000000 0.28642180849317 22.990 > 37 39 Na 0.42684822949863 0.58333333333333 0.28642180849317 22.990 > 37 40 Na 0.92684822949863 0.58333333333333 0.28642180849317 22.990 > 37 41 Na 0.42684822949863 0.91666666666667 0.28642180849317 22.990 > 37 42 Na 0.92684822949863 0.91666666666667 0.28642180849317 22.990 > 37 43 Na 0.42684822949863 0.25000000000000 0.78642180849317 22.990 > 37 44 Na 0.92684822949863 0.25000000000000 0.78642180849317 22.990 > 37 45 Na 0.42684822949863 0.58333333333333 0.78642180849317 22.990 > 37 46 Na 0.92684822949863 0.58333333333333 0.78642180849317 22.990 > 37 47 Na 0.42684822949863 0.91666666666667 0.78642180849317 22.990 > 37 48 Na 0.92684822949863 0.91666666666667 0.78642180849317 22.990 > 37 49 K 0.24304432015655 0.25000000000000 0.15698689906561 39.098 > 49 50 K 0.74304432015655 0.25000000000000 0.15698689906561 39.098 > 49 51 K 0.24304432015655 0.58333333333333 0.15698689906561 39.098 > 49 52 K 0.74304432015655 0.58333333333333 0.15698689906561 39.098 > 49 53 K 0.24304432015655 0.91666666666667 0.15698689906561 39.098 > 49 54 K 0.74304432015655 0.91666666666667 0.15698689906561 39.098 > 49 55 K 0.24304432015655 0.25000000000000 0.65698689906561 39.098 > 49 56 K 0.74304432015655 0.25000000000000 0.65698689906561 39.098 > 49 57 K 0.24304432015655 0.58333333333333 0.65698689906561 39.098 > 49 58 K 0.74304432015655 0.58333333333333 0.65698689906561 39.098 > 49 59 K 0.24304432015655 0.91666666666667 0.65698689906561 39.098 > 49 60 K 0.74304432015655 0.91666666666667 0.65698689906561 39.098 > 49 61 K 0.00695567984345 0.08333333333333 0.40698689906561 39.098 > 61 62 K 0.50695567984345 0.08333333333333 0.40698689906561 39.098 > 61 63 K 0.00695567984345 0.41666666666667 0.40698689906561 39.098 > 61 64 K 0.50695567984345 0.41666666666667 0.40698689906561 39.098 > 61 65 K 0.00695567984345 0.75000000000000 0.40698689906561 39.098 > 61 66 K 0.50695567984345 0.75000000000000 0.40698689906561 39.098 > 61 67 K 0.00695567984345 0.08333333333333 0.90698689906561 39.098 > 61 68 K 0.50695567984345 0.08333333333333 0.90698689906561 39.098 > 61 69 K 0.00695567984345 0.41666666666667 0.90698689906561 39.098 > 61 70 K 0.50695567984345 0.41666666666667 0.90698689906561 39.098 > 61 71 K 0.00695567984345 0.75000000000000 0.90698689906561 39.098 > 61 72 K 0.50695567984345 0.75000000000000 0.90698689906561 39.098 > 61 73 K 0.49304432015655 0.25000000000000 0.09301310093439 39.098 > 73 74 K 0.99304432015655 0.25000000000000 0.09301310093439 39.098 > 73 75 K 0.49304432015655 0.58333333333333 0.09301310093439 39.098 > 73 76 K 0.99304432015655 0.58333333333333 0.09301310093439 39.098 > 73 77 K 0.49304432015655 0.91666666666667 0.09301310093439 39.098 > 73 78 K 0.99304432015655 0.91666666666667 0.09301310093439 39.098 > 73 79 K 0.49304432015655 0.25000000000000 0.59301310093439 39.098 > 73 80 K 0.99304432015655 0.25000000000000 0.59301310093439 39.098 > 73 81 K 0.49304432015655 0.58333333333333 0.59301310093439 39.098 > 73 82 K 0.99304432015655 0.58333333333333 0.59301310093439 39.098 > 73 83 K 0.49304432015655 0.91666666666667 0.59301310093439 39.098 > 73 84 K 0.99304432015655 0.91666666666667 0.59301310093439 39.098 > 73 85 K 0.25695567984345 0.08333333333333 0.34301310093439 39.098 > 85 86 K 0.75695567984345 0.08333333333333 0.34301310093439 39.098 > 85 87 K 0.25695567984345 0.41666666666667 0.34301310093439 39.098 > 85 88 K 0.75695567984345 0.41666666666667 0.34301310093439 39.098 > 85 89 K 0.25695567984345 0.75000000000000 0.34301310093439 39.098 > 85 90 K 0.75695567984345 0.75000000000000 0.34301310093439 39.098 > 85 91 K 0.25695567984345 0.08333333333333 0.84301310093439 39.098 > 85 92 K 0.75695567984345 0.08333333333333 0.84301310093439 39.098 > 85 93 K 0.25695567984345 0.41666666666667 0.84301310093439 39.098 > 85 94 K 0.75695567984345 0.41666666666667 0.84301310093439 39.098 > 85 95 K 0.25695567984345 0.75000000000000 0.84301310093439 39.098 > 85 96 K 0.75695567984345 0.75000000000000 0.84301310093439 39.098 > 85 97 Te 0.38836627720065 0.08333333333333 0.19602215274263 127.600 > 97 98 Te 0.88836627720065 0.08333333333333 0.19602215274263 127.600 > 97 99 Te 0.38836627720065 0.41666666666667 0.19602215274263 127.600 > 97 100 Te 0.88836627720065 0.41666666666667 0.19602215274263 127.600 > 97 101 Te 0.38836627720065 0.75000000000000 0.19602215274263 127.600 > 97 102 Te 0.88836627720065 0.75000000000000 0.19602215274263 127.600 > 97 103 Te 0.38836627720065 0.08333333333333 0.69602215274263 127.600 > 97 104 Te 0.88836627720065 0.08333333333333 0.69602215274263 127.600 > 97 105 Te 0.38836627720065 0.41666666666667 0.69602215274263 127.600 > 97 106 Te 0.88836627720065 0.41666666666667 0.69602215274263 127.600 > 97 107 Te 0.38836627720065 0.75000000000000 0.69602215274263 127.600 > 97 108 Te 0.88836627720065 0.75000000000000 0.69602215274263 127.600 > 97 109 Te 0.13836627720065 0.08333333333333 0.05397784725737 127.600 > 109 110 Te 0.63836627720065 0.08333333333333 0.05397784725737 127.600 > 109 111 Te 0.13836627720065 0.41666666666667 0.05397784725737 127.600 > 109 112 Te 0.63836627720065 0.41666666666667 0.05397784725737 127.600 > 109 113 Te 0.13836627720065 0.75000000000000 0.05397784725737 127.600 > 109 114 Te 0.63836627720065 0.75000000000000 0.05397784725737 127.600 > 109 115 Te 0.13836627720065 0.08333333333333 0.55397784725737 127.600 > 109 116 Te 0.63836627720065 0.08333333333333 0.55397784725737 127.600 > 109 117 Te 0.13836627720065 0.41666666666667 0.55397784725737 127.600 > 109 118 Te 0.63836627720065 0.41666666666667 0.55397784725737 127.600 > 109 119 Te 0.13836627720065 0.75000000000000 0.55397784725737 127.600 > 109 120 Te 0.63836627720065 0.75000000000000 0.55397784725737 127.600 > 109 121 Te 0.36163372279935 0.25000000000000 0.44602215274263 127.600 > 121 122 Te 0.86163372279935 0.25000000000000 0.44602215274263 127.600 > 121 123 Te 0.36163372279935 0.58333333333333 0.44602215274263 127.600 > 121 124 Te 0.86163372279935 0.58333333333333 0.44602215274263 127.600 > 121 125 Te 0.36163372279935 0.91666666666667 0.44602215274263 127.600 > 121 126 Te 0.86163372279935 0.91666666666667 0.44602215274263 127.600 > 121 127 Te 0.36163372279935 0.25000000000000 0.94602215274263 127.600 > 121 128 Te 0.86163372279935 0.25000000000000 0.94602215274263 127.600 > 121 129 Te 0.36163372279935 0.58333333333333 0.94602215274263 127.600 > 121 130 Te 0.86163372279935 0.58333333333333 0.94602215274263 127.600 > 121 131 Te 0.36163372279935 0.91666666666667 0.94602215274263 127.600 > 121 132 Te 0.86163372279935 0.91666666666667 0.94602215274263 127.600 > 121 133 Te 0.11163372279935 0.25000000000000 0.30397784725737 127.600 > 133 134 Te 0.61163372279935 0.25000000000000 0.30397784725737 127.600 > 133 135 Te 0.11163372279935 0.58333333333333 0.30397784725737 127.600 > 133 136 Te 0.61163372279935 0.58333333333333 0.30397784725737 127.600 > 133 137 Te 0.11163372279935 0.91666666666667 0.30397784725737 127.600 > 133 138 Te 0.61163372279935 0.91666666666667 0.30397784725737 127.600 > 133 139 Te 0.11163372279935 0.25000000000000 0.80397784725737 127.600 > 133 140 Te 0.61163372279935 0.25000000000000 0.80397784725737 127.600 > 133 141 Te 0.11163372279935 0.58333333333333 0.80397784725737 127.600 > 133 142 Te 0.61163372279935 0.58333333333333 0.80397784725737 127.600 > 133 143 Te 0.11163372279935 0.91666666666667 0.80397784725737 127.600 > 133 144 Te 0.61163372279935 0.91666666666667 0.80397784725737 127.600 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.7123231 0.0000000 0.0000000 0.0000000 4.7768589 0.0000000 0.0000000 0.0000000 4.7439938 -------------------------- Born effective charges -------------------------- 1 Na 0.9545583 0.0000000 0.0770258 0.0000000 1.0200669 0.0000000 0.0248480 0.0000000 1.0498497 2 Na 0.9545583 0.0000000 -0.0770258 0.0000000 1.0200669 0.0000000 -0.0248480 0.0000000 1.0498497 3 Na 0.9545583 0.0000000 0.0770258 0.0000000 1.0200669 0.0000000 0.0248480 0.0000000 1.0498497 4 Na 0.9545583 0.0000000 -0.0770258 0.0000000 1.0200669 0.0000000 -0.0248480 0.0000000 1.0498497 5 K 1.1379888 0.0000000 -0.0069381 0.0000000 1.1553198 0.0000000 0.0402004 0.0000000 1.0950747 6 K 1.1379888 0.0000000 0.0069381 0.0000000 1.1553198 0.0000000 -0.0402004 0.0000000 1.0950747 7 K 1.1379888 0.0000000 0.0069381 0.0000000 1.1553198 0.0000000 -0.0402004 0.0000000 1.0950747 8 K 1.1379888 0.0000000 -0.0069381 0.0000000 1.1553198 0.0000000 0.0402004 0.0000000 1.0950747 9 Te -2.0925471 0.0000000 -0.0796432 0.0000000 -2.1753867 0.0000000 -0.1320982 0.0000000 -2.1449245 10 Te -2.0925471 0.0000000 0.0796432 0.0000000 -2.1753867 0.0000000 0.1320982 0.0000000 -2.1449245 11 Te -2.0925471 0.0000000 0.0796432 0.0000000 -2.1753867 0.0000000 0.1320982 0.0000000 -2.1449245 12 Te -2.0925471 0.0000000 -0.0796432 0.0000000 -2.1753867 0.0000000 -0.1320982 0.0000000 -2.1449245 ---------------------------------------------------------------------------- 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 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xz) 0.00000000 (xz) 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 2026-01-07 23:00:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:00:59]------------------------- Compiled with OpenMP support (max 128 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 8.507482319999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.094670559999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.251884820000001 Atomic positions (fractional): 1 Na 0.64630354100274 0.25000000000000 0.07284361698633 22.990 2 Na 0.14630354100274 0.25000000000000 0.42715638301367 22.990 3 Na 0.35369645899726 0.75000000000000 0.92715638301367 22.990 4 Na 0.85369645899726 0.75000000000000 0.57284361698633 22.990 5 K 0.48608864031311 0.75000000000000 0.31397379813122 39.098 6 K 0.01391135968690 0.25000000000000 0.81397379813121 39.098 7 K 0.98608864031310 0.75000000000000 0.18602620186878 39.098 8 K 0.51391135968690 0.25000000000000 0.68602620186879 39.098 9 Te 0.77673255440131 0.25000000000000 0.39204430548526 127.600 10 Te 0.27673255440131 0.25000000000000 0.10795569451474 127.600 11 Te 0.72326744559869 0.75000000000000 0.89204430548526 127.600 12 Te 0.22326744559869 0.75000000000000 0.60795569451474 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.014964639999999 0.000000000000000 0.000000000000000 b 0.000000000000000 15.284011679999997 0.000000000000000 c 0.000000000000000 0.000000000000000 18.503769640000002 Atomic positions (fractional): 1 Na 0.32315177050137 0.08333333333333 0.03642180849317 22.990 > 1 2 Na 0.82315177050137 0.08333333333333 0.03642180849317 22.990 > 1 3 Na 0.32315177050137 0.41666666666667 0.03642180849317 22.990 > 1 4 Na 0.82315177050137 0.41666666666667 0.03642180849317 22.990 > 1 5 Na 0.32315177050137 0.75000000000000 0.03642180849317 22.990 > 1 6 Na 0.82315177050137 0.75000000000000 0.03642180849317 22.990 > 1 7 Na 0.32315177050137 0.08333333333333 0.53642180849317 22.990 > 1 8 Na 0.82315177050137 0.08333333333333 0.53642180849317 22.990 > 1 9 Na 0.32315177050137 0.41666666666667 0.53642180849317 22.990 > 1 10 Na 0.82315177050137 0.41666666666667 0.53642180849317 22.990 > 1 11 Na 0.32315177050137 0.75000000000000 0.53642180849317 22.990 > 1 12 Na 0.82315177050137 0.75000000000000 0.53642180849317 22.990 > 1 13 Na 0.07315177050137 0.08333333333333 0.21357819150683 22.990 > 13 14 Na 0.57315177050137 0.08333333333333 0.21357819150683 22.990 > 13 15 Na 0.07315177050137 0.41666666666667 0.21357819150683 22.990 > 13 16 Na 0.57315177050137 0.41666666666667 0.21357819150683 22.990 > 13 17 Na 0.07315177050137 0.75000000000000 0.21357819150683 22.990 > 13 18 Na 0.57315177050137 0.75000000000000 0.21357819150683 22.990 > 13 19 Na 0.07315177050137 0.08333333333333 0.71357819150683 22.990 > 13 20 Na 0.57315177050137 0.08333333333333 0.71357819150683 22.990 > 13 21 Na 0.07315177050137 0.41666666666667 0.71357819150683 22.990 > 13 22 Na 0.57315177050137 0.41666666666667 0.71357819150683 22.990 > 13 23 Na 0.07315177050137 0.75000000000000 0.71357819150683 22.990 > 13 24 Na 0.57315177050137 0.75000000000000 0.71357819150683 22.990 > 13 25 Na 0.17684822949863 0.25000000000000 0.46357819150683 22.990 > 25 26 Na 0.67684822949863 0.25000000000000 0.46357819150683 22.990 > 25 27 Na 0.17684822949863 0.58333333333333 0.46357819150683 22.990 > 25 28 Na 0.67684822949863 0.58333333333333 0.46357819150683 22.990 > 25 29 Na 0.17684822949863 0.91666666666667 0.46357819150683 22.990 > 25 30 Na 0.67684822949863 0.91666666666667 0.46357819150683 22.990 > 25 31 Na 0.17684822949863 0.25000000000000 0.96357819150683 22.990 > 25 32 Na 0.67684822949863 0.25000000000000 0.96357819150683 22.990 > 25 33 Na 0.17684822949863 0.58333333333333 0.96357819150683 22.990 > 25 34 Na 0.67684822949863 0.58333333333333 0.96357819150683 22.990 > 25 35 Na 0.17684822949863 0.91666666666667 0.96357819150683 22.990 > 25 36 Na 0.67684822949863 0.91666666666667 0.96357819150683 22.990 > 25 37 Na 0.42684822949863 0.25000000000000 0.28642180849317 22.990 > 37 38 Na 0.92684822949863 0.25000000000000 0.28642180849317 22.990 > 37 39 Na 0.42684822949863 0.58333333333333 0.28642180849317 22.990 > 37 40 Na 0.92684822949863 0.58333333333333 0.28642180849317 22.990 > 37 41 Na 0.42684822949863 0.91666666666667 0.28642180849317 22.990 > 37 42 Na 0.92684822949863 0.91666666666667 0.28642180849317 22.990 > 37 43 Na 0.42684822949863 0.25000000000000 0.78642180849317 22.990 > 37 44 Na 0.92684822949863 0.25000000000000 0.78642180849317 22.990 > 37 45 Na 0.42684822949863 0.58333333333333 0.78642180849317 22.990 > 37 46 Na 0.92684822949863 0.58333333333333 0.78642180849317 22.990 > 37 47 Na 0.42684822949863 0.91666666666667 0.78642180849317 22.990 > 37 48 Na 0.92684822949863 0.91666666666667 0.78642180849317 22.990 > 37 49 K 0.24304432015655 0.25000000000000 0.15698689906561 39.098 > 49 50 K 0.74304432015655 0.25000000000000 0.15698689906561 39.098 > 49 51 K 0.24304432015655 0.58333333333333 0.15698689906561 39.098 > 49 52 K 0.74304432015655 0.58333333333333 0.15698689906561 39.098 > 49 53 K 0.24304432015655 0.91666666666667 0.15698689906561 39.098 > 49 54 K 0.74304432015655 0.91666666666667 0.15698689906561 39.098 > 49 55 K 0.24304432015655 0.25000000000000 0.65698689906561 39.098 > 49 56 K 0.74304432015655 0.25000000000000 0.65698689906561 39.098 > 49 57 K 0.24304432015655 0.58333333333333 0.65698689906561 39.098 > 49 58 K 0.74304432015655 0.58333333333333 0.65698689906561 39.098 > 49 59 K 0.24304432015655 0.91666666666667 0.65698689906561 39.098 > 49 60 K 0.74304432015655 0.91666666666667 0.65698689906561 39.098 > 49 61 K 0.00695567984345 0.08333333333333 0.40698689906561 39.098 > 61 62 K 0.50695567984345 0.08333333333333 0.40698689906561 39.098 > 61 63 K 0.00695567984345 0.41666666666667 0.40698689906561 39.098 > 61 64 K 0.50695567984345 0.41666666666667 0.40698689906561 39.098 > 61 65 K 0.00695567984345 0.75000000000000 0.40698689906561 39.098 > 61 66 K 0.50695567984345 0.75000000000000 0.40698689906561 39.098 > 61 67 K 0.00695567984345 0.08333333333333 0.90698689906561 39.098 > 61 68 K 0.50695567984345 0.08333333333333 0.90698689906561 39.098 > 61 69 K 0.00695567984345 0.41666666666667 0.90698689906561 39.098 > 61 70 K 0.50695567984345 0.41666666666667 0.90698689906561 39.098 > 61 71 K 0.00695567984345 0.75000000000000 0.90698689906561 39.098 > 61 72 K 0.50695567984345 0.75000000000000 0.90698689906561 39.098 > 61 73 K 0.49304432015655 0.25000000000000 0.09301310093439 39.098 > 73 74 K 0.99304432015655 0.25000000000000 0.09301310093439 39.098 > 73 75 K 0.49304432015655 0.58333333333333 0.09301310093439 39.098 > 73 76 K 0.99304432015655 0.58333333333333 0.09301310093439 39.098 > 73 77 K 0.49304432015655 0.91666666666667 0.09301310093439 39.098 > 73 78 K 0.99304432015655 0.91666666666667 0.09301310093439 39.098 > 73 79 K 0.49304432015655 0.25000000000000 0.59301310093439 39.098 > 73 80 K 0.99304432015655 0.25000000000000 0.59301310093439 39.098 > 73 81 K 0.49304432015655 0.58333333333333 0.59301310093439 39.098 > 73 82 K 0.99304432015655 0.58333333333333 0.59301310093439 39.098 > 73 83 K 0.49304432015655 0.91666666666667 0.59301310093439 39.098 > 73 84 K 0.99304432015655 0.91666666666667 0.59301310093439 39.098 > 73 85 K 0.25695567984345 0.08333333333333 0.34301310093439 39.098 > 85 86 K 0.75695567984345 0.08333333333333 0.34301310093439 39.098 > 85 87 K 0.25695567984345 0.41666666666667 0.34301310093439 39.098 > 85 88 K 0.75695567984345 0.41666666666667 0.34301310093439 39.098 > 85 89 K 0.25695567984345 0.75000000000000 0.34301310093439 39.098 > 85 90 K 0.75695567984345 0.75000000000000 0.34301310093439 39.098 > 85 91 K 0.25695567984345 0.08333333333333 0.84301310093439 39.098 > 85 92 K 0.75695567984345 0.08333333333333 0.84301310093439 39.098 > 85 93 K 0.25695567984345 0.41666666666667 0.84301310093439 39.098 > 85 94 K 0.75695567984345 0.41666666666667 0.84301310093439 39.098 > 85 95 K 0.25695567984345 0.75000000000000 0.84301310093439 39.098 > 85 96 K 0.75695567984345 0.75000000000000 0.84301310093439 39.098 > 85 97 Te 0.38836627720065 0.08333333333333 0.19602215274263 127.600 > 97 98 Te 0.88836627720065 0.08333333333333 0.19602215274263 127.600 > 97 99 Te 0.38836627720065 0.41666666666667 0.19602215274263 127.600 > 97 100 Te 0.88836627720065 0.41666666666667 0.19602215274263 127.600 > 97 101 Te 0.38836627720065 0.75000000000000 0.19602215274263 127.600 > 97 102 Te 0.88836627720065 0.75000000000000 0.19602215274263 127.600 > 97 103 Te 0.38836627720065 0.08333333333333 0.69602215274263 127.600 > 97 104 Te 0.88836627720065 0.08333333333333 0.69602215274263 127.600 > 97 105 Te 0.38836627720065 0.41666666666667 0.69602215274263 127.600 > 97 106 Te 0.88836627720065 0.41666666666667 0.69602215274263 127.600 > 97 107 Te 0.38836627720065 0.75000000000000 0.69602215274263 127.600 > 97 108 Te 0.88836627720065 0.75000000000000 0.69602215274263 127.600 > 97 109 Te 0.13836627720065 0.08333333333333 0.05397784725737 127.600 > 109 110 Te 0.63836627720065 0.08333333333333 0.05397784725737 127.600 > 109 111 Te 0.13836627720065 0.41666666666667 0.05397784725737 127.600 > 109 112 Te 0.63836627720065 0.41666666666667 0.05397784725737 127.600 > 109 113 Te 0.13836627720065 0.75000000000000 0.05397784725737 127.600 > 109 114 Te 0.63836627720065 0.75000000000000 0.05397784725737 127.600 > 109 115 Te 0.13836627720065 0.08333333333333 0.55397784725737 127.600 > 109 116 Te 0.63836627720065 0.08333333333333 0.55397784725737 127.600 > 109 117 Te 0.13836627720065 0.41666666666667 0.55397784725737 127.600 > 109 118 Te 0.63836627720065 0.41666666666667 0.55397784725737 127.600 > 109 119 Te 0.13836627720065 0.75000000000000 0.55397784725737 127.600 > 109 120 Te 0.63836627720065 0.75000000000000 0.55397784725737 127.600 > 109 121 Te 0.36163372279935 0.25000000000000 0.44602215274263 127.600 > 121 122 Te 0.86163372279935 0.25000000000000 0.44602215274263 127.600 > 121 123 Te 0.36163372279935 0.58333333333333 0.44602215274263 127.600 > 121 124 Te 0.86163372279935 0.58333333333333 0.44602215274263 127.600 > 121 125 Te 0.36163372279935 0.91666666666667 0.44602215274263 127.600 > 121 126 Te 0.86163372279935 0.91666666666667 0.44602215274263 127.600 > 121 127 Te 0.36163372279935 0.25000000000000 0.94602215274263 127.600 > 121 128 Te 0.86163372279935 0.25000000000000 0.94602215274263 127.600 > 121 129 Te 0.36163372279935 0.58333333333333 0.94602215274263 127.600 > 121 130 Te 0.86163372279935 0.58333333333333 0.94602215274263 127.600 > 121 131 Te 0.36163372279935 0.91666666666667 0.94602215274263 127.600 > 121 132 Te 0.86163372279935 0.91666666666667 0.94602215274263 127.600 > 121 133 Te 0.11163372279935 0.25000000000000 0.30397784725737 127.600 > 133 134 Te 0.61163372279935 0.25000000000000 0.30397784725737 127.600 > 133 135 Te 0.11163372279935 0.58333333333333 0.30397784725737 127.600 > 133 136 Te 0.61163372279935 0.58333333333333 0.30397784725737 127.600 > 133 137 Te 0.11163372279935 0.91666666666667 0.30397784725737 127.600 > 133 138 Te 0.61163372279935 0.91666666666667 0.30397784725737 127.600 > 133 139 Te 0.11163372279935 0.25000000000000 0.80397784725737 127.600 > 133 140 Te 0.61163372279935 0.25000000000000 0.80397784725737 127.600 > 133 141 Te 0.11163372279935 0.58333333333333 0.80397784725737 127.600 > 133 142 Te 0.61163372279935 0.58333333333333 0.80397784725737 127.600 > 133 143 Te 0.11163372279935 0.91666666666667 0.80397784725737 127.600 > 133 144 Te 0.61163372279935 0.91666666666667 0.80397784725737 127.600 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.7123231 0.0000000 0.0000000 0.0000000 4.7768589 0.0000000 0.0000000 0.0000000 4.7439938 -------------------------- Born effective charges -------------------------- 1 Na 0.9545583 0.0000000 0.0770258 0.0000000 1.0200669 0.0000000 0.0248480 0.0000000 1.0498497 2 Na 0.9545583 0.0000000 -0.0770258 0.0000000 1.0200669 0.0000000 -0.0248480 0.0000000 1.0498497 3 Na 0.9545583 0.0000000 0.0770258 0.0000000 1.0200669 0.0000000 0.0248480 0.0000000 1.0498497 4 Na 0.9545583 0.0000000 -0.0770258 0.0000000 1.0200669 0.0000000 -0.0248480 0.0000000 1.0498497 5 K 1.1379888 0.0000000 -0.0069381 0.0000000 1.1553198 0.0000000 0.0402004 0.0000000 1.0950747 6 K 1.1379888 0.0000000 0.0069381 0.0000000 1.1553198 0.0000000 -0.0402004 0.0000000 1.0950747 7 K 1.1379888 0.0000000 0.0069381 0.0000000 1.1553198 0.0000000 -0.0402004 0.0000000 1.0950747 8 K 1.1379888 0.0000000 -0.0069381 0.0000000 1.1553198 0.0000000 0.0402004 0.0000000 1.0950747 9 Te -2.0925471 0.0000000 -0.0796432 0.0000000 -2.1753867 0.0000000 -0.1320982 0.0000000 -2.1449245 10 Te -2.0925471 0.0000000 0.0796432 0.0000000 -2.1753867 0.0000000 0.1320982 0.0000000 -2.1449245 11 Te -2.0925471 0.0000000 0.0796432 0.0000000 -2.1753867 0.0000000 0.1320982 0.0000000 -2.1449245 12 Te -2.0925471 0.0000000 -0.0796432 0.0000000 -2.1753867 0.0000000 -0.1320982 0.0000000 -2.1449245 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- 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 ... [ 6 10 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: 0.56, Number of G-points: 299, Lambda: 0.13 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: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 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 1.335 ( 0.000 0.000 0.000) 0.000 1.623 ( 0.000 0.000 0.000) 0.000 1.745 ( 0.000 0.000 0.000) 0.000 1.805 ( 0.000 0.000 0.000) 0.000 1.884 ( 0.000 0.000 0.000) 0.000 2.006 ( 0.000 0.000 0.000) 0.000 2.130 ( 0.000 0.000 0.000) 0.000 2.260 ( 0.000 0.000 0.000) 0.000 2.579 ( 0.000 0.000 0.000) 0.000 2.628 ( 0.000 0.000 0.000) 0.000 2.692 ( 0.000 0.000 0.000) 0.000 2.723 ( 0.000 0.000 0.000) 0.000 2.745 ( 0.000 0.000 0.000) 0.000 2.757 ( 0.000 0.000 0.000) 0.000 2.872 ( 0.000 0.000 0.000) 0.000 2.930 ( 0.000 0.000 0.000) 0.000 2.978 ( 0.000 0.000 0.000) 0.000 2.993 ( 0.000 0.000 0.000) 0.000 3.023 ( 0.000 0.000 0.000) 0.000 3.308 ( 0.000 0.000 0.000) 0.000 3.346 ( 0.000 0.000 0.000) 0.000 3.969 ( 0.000 0.000 0.000) 0.000 4.158 ( 0.000 0.000 0.000) 0.000 4.438 ( 0.000 0.000 0.000) 0.000 4.505 ( 0.000 0.000 0.000) 0.000 4.582 ( 0.000 0.000 0.000) 0.000 4.619 ( 0.000 0.000 0.000) 0.000 4.657 ( 0.000 0.000 0.000) 0.000 4.828 ( 0.000 0.000 0.000) 0.000 4.857 ( 0.000 0.000 0.000) 0.000 5.000 ( 0.000 0.000 0.000) 0.000 5.142 ( 0.000 0.000 0.000) 0.000 5.172 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/72) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.354 ( 17.354 0.000 0.000) 17.354 0.382 ( 19.240 0.000 0.000) 19.240 0.603 ( 29.326 0.000 0.000) 29.326 1.286 ( -4.560 0.000 0.000) 4.560 1.559 ( -6.858 0.000 0.000) 6.858 1.703 ( -8.191 0.000 0.000) 8.191 1.748 ( 0.787 0.000 0.000) 0.787 1.865 ( -8.605 0.000 0.000) 8.605 1.878 ( -0.668 0.000 0.000) 0.668 2.269 ( 8.401 0.000 0.000) 8.401 2.273 ( -2.025 0.000 0.000) 2.025 2.542 ( -1.486 0.000 0.000) 1.486 2.663 ( 3.203 0.000 0.000) 3.203 2.667 ( -2.986 0.000 0.000) 2.986 2.734 ( -2.557 0.000 0.000) 2.557 2.742 ( 1.183 0.000 0.000) 1.183 2.747 ( 0.255 0.000 0.000) 0.255 2.862 ( -0.972 0.000 0.000) 0.972 2.950 ( 1.535 0.000 0.000) 1.535 2.963 ( -1.474 0.000 0.000) 1.474 2.975 ( -1.982 0.000 0.000) 1.982 3.209 ( -6.173 0.000 0.000) 6.173 3.429 ( 4.495 0.000 0.000) 4.495 3.516 ( 1.154 0.000 0.000) 1.154 4.179 ( 2.245 0.000 0.000) 2.245 4.429 ( -1.023 0.000 0.000) 1.023 4.518 ( 1.210 0.000 0.000) 1.210 4.604 ( 1.834 0.000 0.000) 1.834 4.616 ( -0.282 0.000 0.000) 0.282 4.640 ( -0.720 0.000 0.000) 0.720 4.702 ( 2.123 0.000 0.000) 2.123 4.828 ( -0.083 0.000 0.000) 0.083 4.851 ( -0.509 0.000 0.000) 0.509 4.950 ( -3.851 0.000 0.000) 3.851 5.225 ( 4.195 0.000 0.000) 4.195 5.245 ( 2.968 0.000 0.000) 2.968 ======================= Grid point 2 (3/72) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.665 ( 14.057 0.000 0.000) 14.057 0.749 ( 18.039 0.000 0.000) 18.039 1.020 ( 3.398 0.000 0.000) 3.398 1.276 ( 12.764 0.000 0.000) 12.764 1.364 ( -12.527 0.000 0.000) 12.527 1.559 ( -5.309 0.000 0.000) 5.309 1.723 ( -4.987 0.000 0.000) 4.987 1.778 ( 2.098 0.000 0.000) 2.098 1.857 ( -1.461 0.000 0.000) 1.461 2.111 ( -13.399 0.000 0.000) 13.399 2.407 ( 5.458 0.000 0.000) 5.458 2.553 ( 0.323 0.000 0.000) 0.323 2.633 ( -0.031 0.000 0.000) 0.031 2.667 ( -3.096 0.000 0.000) 3.096 2.734 ( 3.458 0.000 0.000) 3.458 2.756 ( 0.621 0.000 0.000) 0.621 2.773 ( 2.069 0.000 0.000) 2.069 2.842 ( -0.617 0.000 0.000) 0.617 2.913 ( -4.160 0.000 0.000) 4.160 2.921 ( -2.726 0.000 0.000) 2.726 2.980 ( 1.539 0.000 0.000) 1.539 3.095 ( -4.981 0.000 0.000) 4.981 3.502 ( 2.879 0.000 0.000) 2.879 3.538 ( 0.776 0.000 0.000) 0.776 4.243 ( 4.065 0.000 0.000) 4.065 4.393 ( -2.665 0.000 0.000) 2.665 4.549 ( 1.794 0.000 0.000) 1.794 4.606 ( -0.839 0.000 0.000) 0.839 4.637 ( 1.186 0.000 0.000) 1.186 4.637 ( 0.343 0.000 0.000) 0.343 4.750 ( 2.713 0.000 0.000) 2.713 4.826 ( 0.006 0.000 0.000) 0.006 4.839 ( -0.631 0.000 0.000) 0.631 4.874 ( -3.715 0.000 0.000) 3.715 5.302 ( 3.112 0.000 0.000) 3.112 5.306 ( 2.729 0.000 0.000) 2.729 ======================= Grid point 3 (4/72) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.899 ( -9.862 0.000 0.000) 9.862 0.899 ( 9.862 0.000 0.000) 9.862 1.083 ( -15.924 0.000 0.000) 15.924 1.083 ( 15.924 0.000 0.000) 15.924 1.502 ( -2.712 0.000 0.000) 2.712 1.502 ( 2.712 0.000 0.000) 2.712 1.804 ( -15.258 0.000 0.000) 15.258 1.804 ( 15.258 0.000 0.000) 15.258 1.821 ( -2.133 0.000 0.000) 2.133 1.821 ( 2.133 0.000 0.000) 2.133 2.499 ( -4.421 0.000 0.000) 4.421 2.499 ( 4.421 0.000 0.000) 4.421 2.645 ( -0.443 0.000 0.000) 0.443 2.645 ( 0.443 0.000 0.000) 0.443 2.767 ( -0.145 0.000 0.000) 0.145 2.767 ( 0.145 0.000 0.000) 0.145 2.830 ( -3.817 0.000 0.000) 3.817 2.830 ( 3.817 0.000 0.000) 3.817 2.863 ( -2.768 0.000 0.000) 2.768 2.863 ( 2.768 0.000 0.000) 2.768 3.020 ( -2.800 0.000 0.000) 2.800 3.020 ( 2.800 0.000 0.000) 2.800 3.539 ( -0.839 0.000 0.000) 0.839 3.539 ( 0.839 0.000 0.000) 0.839 4.326 ( -4.063 0.000 0.000) 4.063 4.326 ( 4.063 0.000 0.000) 4.063 4.582 ( -1.543 0.000 0.000) 1.543 4.582 ( 1.543 0.000 0.000) 1.543 4.645 ( -0.214 0.000 0.000) 0.214 4.645 ( 0.214 0.000 0.000) 0.214 4.807 ( -3.151 0.000 0.000) 3.151 4.807 ( 3.151 0.000 0.000) 3.151 4.829 ( -0.331 0.000 0.000) 0.331 4.829 ( 0.331 0.000 0.000) 0.331 5.334 ( -0.071 0.000 0.000) 0.071 5.334 ( 0.071 0.000 0.000) 0.071 ======================= Grid point 7 (5/72) ======================= q-point: ( 0.00 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.386 ( 0.000 19.544 0.000) 19.544 0.413 ( 0.000 20.928 0.000) 20.928 0.626 ( 0.000 30.689 0.000) 30.689 1.358 ( 0.000 2.590 0.000) 2.590 1.667 ( 0.000 4.031 0.000) 4.031 1.800 ( 0.000 2.770 0.000) 2.770 1.808 ( 0.000 2.942 0.000) 2.942 1.955 ( 0.000 6.837 0.000) 6.837 2.012 ( 0.000 0.532 0.000) 0.532 2.091 ( 0.000 -3.833 0.000) 3.833 2.255 ( 0.000 -0.531 0.000) 0.531 2.555 ( 0.000 -2.335 0.000) 2.335 2.624 ( 0.000 -0.288 0.000) 0.288 2.705 ( 0.000 1.182 0.000) 1.182 2.710 ( 0.000 -1.328 0.000) 1.328 2.729 ( 0.000 -2.775 0.000) 2.775 2.768 ( 0.000 2.271 0.000) 2.271 2.851 ( 0.000 -1.806 0.000) 1.806 2.918 ( 0.000 -1.072 0.000) 1.072 2.983 ( 0.000 -0.917 0.000) 0.917 3.016 ( 0.000 -0.605 0.000) 0.605 3.303 ( 0.000 -4.212 0.000) 4.212 3.333 ( 0.000 2.066 0.000) 2.066 3.533 ( 0.000 -3.008 0.000) 3.008 3.982 ( 0.000 1.216 0.000) 1.216 4.160 ( 0.000 0.370 0.000) 0.370 4.408 ( 0.000 -3.057 0.000) 3.057 4.426 ( 0.000 -11.369 0.000) 11.369 4.559 ( 0.000 4.767 0.000) 4.767 4.677 ( 0.000 1.938 0.000) 1.938 4.841 ( 0.000 -1.624 0.000) 1.624 4.914 ( 0.000 2.637 0.000) 2.637 5.027 ( 0.000 4.594 0.000) 4.594 5.125 ( 0.000 -1.493 0.000) 1.493 5.139 ( 0.000 -3.080 0.000) 3.080 5.314 ( 0.000 -0.214 0.000) 0.214 ======================= Grid point 8 (6/72) ======================= q-point: ( 0.17 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.478 ( 11.530 11.467 0.000) 16.261 0.536 ( 10.600 15.288 0.000) 18.603 0.893 ( 20.525 22.515 0.000) 30.467 1.310 ( -4.515 2.733 0.000) 5.278 1.607 ( -6.808 4.205 0.000) 8.002 1.715 ( -7.237 1.521 0.000) 7.395 1.797 ( 0.402 4.726 0.000) 4.743 1.859 ( -8.589 -0.592 0.000) 8.609 1.951 ( -0.556 6.884 0.000) 6.907 2.238 ( 8.148 -2.971 0.000) 8.673 2.260 ( -2.365 -1.319 0.000) 2.708 2.522 ( -1.576 -1.867 0.000) 2.443 2.627 ( -4.346 -1.982 0.000) 4.777 2.649 ( 2.520 -1.201 0.000) 2.792 2.713 ( -1.407 -2.124 0.000) 2.548 2.722 ( 1.171 -1.391 0.000) 1.818 2.772 ( 1.160 1.732 0.000) 2.085 2.850 ( -0.669 -0.826 0.000) 1.063 2.859 ( -0.478 0.943 0.000) 1.057 2.966 ( -1.754 -0.815 0.000) 1.934 3.160 ( 1.743 5.420 0.000) 5.694 3.225 ( -5.159 0.958 0.000) 5.247 3.394 ( 3.504 -3.156 0.000) 4.716 3.445 ( -1.880 -5.709 0.000) 6.011 4.167 ( 9.374 -10.686 0.000) 14.215 4.179 ( 2.010 0.216 0.000) 2.022 4.425 ( 1.780 -3.921 0.000) 4.306 4.448 ( 1.912 -11.265 0.000) 11.426 4.569 ( 1.000 4.482 0.000) 4.592 4.681 ( 0.391 1.588 0.000) 1.636 4.826 ( -1.702 -0.969 0.000) 1.958 4.882 ( -2.978 0.266 0.000) 2.990 5.007 ( -0.907 6.666 0.000) 6.727 5.093 ( -5.390 9.278 0.000) 10.730 5.198 ( 4.444 -2.512 0.000) 5.105 5.231 ( -0.127 -0.193 0.000) 0.231 ======================= Grid point 9 (7/72) ======================= q-point: ( 0.33 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.759 ( 10.926 8.860 0.000) 14.067 0.762 ( 15.324 2.870 0.000) 15.590 1.154 ( -3.744 9.963 0.000) 10.643 1.347 ( 16.848 8.507 0.000) 18.874 1.413 ( -12.194 4.260 0.000) 12.917 1.581 ( -5.245 2.511 0.000) 5.816 1.723 ( -4.207 0.131 0.000) 4.209 1.828 ( 2.293 4.671 0.000) 5.204 1.932 ( -1.388 7.051 0.000) 7.186 2.114 ( -11.420 0.548 0.000) 11.433 2.371 ( 5.415 -3.396 0.000) 6.392 2.515 ( -0.807 -3.506 0.000) 3.598 2.582 ( -0.284 -4.100 0.000) 4.109 2.653 ( -2.347 -1.344 0.000) 2.705 2.738 ( 4.040 -0.269 0.000) 4.049 2.764 ( 3.012 -0.463 0.000) 3.048 2.797 ( 1.048 2.283 0.000) 2.512 2.822 ( -1.634 -0.565 0.000) 1.729 2.855 ( -0.473 0.081 0.000) 0.479 2.914 ( -3.421 -0.410 0.000) 3.445 3.106 ( -3.950 6.191 0.000) 7.344 3.127 ( -4.347 2.698 0.000) 5.116 3.454 ( 2.469 -4.735 0.000) 5.340 3.468 ( 1.846 -6.888 0.000) 7.131 4.231 ( 2.915 -0.829 0.000) 3.031 4.271 ( 2.156 -8.134 0.000) 8.415 4.468 ( 2.105 -6.723 0.000) 7.045 4.485 ( 1.449 -10.638 0.000) 10.736 4.598 ( 2.009 3.657 0.000) 4.173 4.684 ( -0.541 0.978 0.000) 1.117 4.779 ( -2.221 1.102 0.000) 2.479 4.818 ( -3.072 -0.848 0.000) 3.187 4.997 ( -0.284 8.406 0.000) 8.411 5.010 ( -2.102 11.229 0.000) 11.425 5.277 ( 3.178 -2.241 0.000) 3.889 5.279 ( 2.844 -2.358 0.000) 3.695 ======================= Grid point 10 (8/72) ======================= q-point: (-0.50 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.924 ( -3.870 2.931 0.000) 4.855 0.924 ( 3.870 2.931 0.000) 4.855 1.163 ( -10.839 7.191 0.000) 13.007 1.163 ( 10.839 7.191 0.000) 13.007 1.531 ( -1.125 2.806 0.000) 3.023 1.531 ( 1.125 2.806 0.000) 3.023 1.816 ( -10.551 2.676 0.000) 10.885 1.816 ( 10.551 2.676 0.000) 10.885 1.908 ( -1.422 7.073 0.000) 7.214 1.908 ( 1.422 7.073 0.000) 7.214 2.462 ( -4.051 -3.650 0.000) 5.453 2.462 ( 4.051 -3.650 0.000) 5.453 2.605 ( -2.191 -3.195 0.000) 3.874 2.605 ( 2.191 -3.195 0.000) 3.874 2.806 ( -0.216 0.842 0.000) 0.870 2.806 ( 0.216 0.842 0.000) 0.870 2.813 ( -2.262 0.972 0.000) 2.462 2.813 ( 2.262 0.972 0.000) 2.462 2.843 ( -2.907 -0.667 0.000) 2.982 2.843 ( 2.907 -0.667 0.000) 2.982 3.071 ( -0.862 3.473 0.000) 3.578 3.071 ( 0.862 3.473 0.000) 3.578 3.483 ( -0.381 -5.493 0.000) 5.506 3.483 ( 0.381 -5.493 0.000) 5.506 4.276 ( -1.292 -3.639 0.000) 3.862 4.276 ( 1.292 -3.639 0.000) 3.862 4.495 ( -0.489 -8.976 0.000) 8.989 4.495 ( 0.489 -8.976 0.000) 8.989 4.647 ( -2.784 2.216 0.000) 3.558 4.647 ( 2.784 2.216 0.000) 3.558 4.772 ( -1.375 0.136 0.000) 1.381 4.772 ( 1.375 0.136 0.000) 1.381 4.994 ( -0.036 9.372 0.000) 9.372 4.994 ( 0.036 9.372 0.000) 9.372 5.310 ( -0.008 -2.224 0.000) 2.224 5.310 ( 0.008 -2.224 0.000) 2.224 ======================= Grid point 14 (9/72) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.763 ( 0.000 18.747 0.000) 18.747 0.817 ( 0.000 20.045 0.000) 20.045 1.145 ( 0.000 18.908 0.000) 18.908 1.481 ( 0.000 12.822 0.000) 12.822 1.757 ( 0.000 4.464 0.000) 4.464 1.809 ( 0.000 0.665 0.000) 0.665 1.952 ( 0.000 8.779 0.000) 8.779 1.988 ( 0.000 -6.410 0.000) 6.410 2.021 ( 0.000 0.223 0.000) 0.223 2.128 ( 0.000 10.101 0.000) 10.101 2.232 ( 0.000 -2.073 0.000) 2.073 2.496 ( 0.000 -3.325 0.000) 3.325 2.624 ( 0.000 0.460 0.000) 0.460 2.656 ( 0.000 -4.382 0.000) 4.382 2.673 ( 0.000 -2.294 0.000) 2.294 2.728 ( 0.000 0.753 0.000) 0.753 2.812 ( 0.000 -2.116 0.000) 2.116 2.829 ( 0.000 3.745 0.000) 3.745 2.895 ( 0.000 -1.133 0.000) 1.133 2.964 ( 0.000 -0.912 0.000) 0.912 3.006 ( 0.000 -0.186 0.000) 0.186 3.193 ( 0.000 -6.594 0.000) 6.594 3.363 ( 0.000 0.356 0.000) 0.356 3.454 ( 0.000 -4.801 0.000) 4.801 4.008 ( 0.000 1.188 0.000) 1.188 4.175 ( 0.000 1.004 0.000) 1.004 4.216 ( 0.000 -9.035 0.000) 9.035 4.322 ( 0.000 -5.461 0.000) 5.461 4.658 ( 0.000 4.398 0.000) 4.398 4.723 ( 0.000 2.485 0.000) 2.485 4.795 ( 0.000 -2.767 0.000) 2.767 4.900 ( 0.000 -2.469 0.000) 2.469 5.072 ( 0.000 -2.963 0.000) 2.963 5.096 ( 0.000 -1.256 0.000) 1.256 5.150 ( 0.000 5.972 0.000) 5.972 5.303 ( 0.000 -1.084 0.000) 1.084 ======================= Grid point 15 (10/72) ======================= q-point: ( 0.17 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.759 ( 2.036 15.610 0.000) 15.742 0.870 ( 4.930 17.773 0.000) 18.444 1.292 ( 10.399 11.619 0.000) 15.593 1.460 ( -0.454 17.437 0.000) 17.443 1.674 ( -7.971 2.174 0.000) 8.262 1.787 ( -3.080 5.388 0.000) 6.206 1.837 ( -7.509 -1.575 0.000) 7.672 1.911 ( -1.993 6.074 0.000) 6.392 2.119 ( -0.077 8.140 0.000) 8.140 2.169 ( 6.665 -2.335 0.000) 7.063 2.226 ( -1.903 -1.863 0.000) 2.663 2.477 ( -1.705 -2.475 0.000) 3.005 2.615 ( -7.399 0.403 0.000) 7.410 2.626 ( 0.778 -0.864 0.000) 1.162 2.659 ( 1.025 -3.086 0.000) 3.252 2.693 ( 1.893 -1.583 0.000) 2.468 2.804 ( 1.085 1.474 0.000) 1.830 2.832 ( 0.726 -1.215 0.000) 1.416 2.919 ( 0.228 4.215 0.000) 4.221 2.952 ( -1.432 -0.342 0.000) 1.472 3.157 ( 9.428 -4.590 0.000) 10.486 3.200 ( 0.204 -4.407 0.000) 4.412 3.339 ( -1.738 -1.842 0.000) 2.532 3.355 ( -8.432 -3.119 0.000) 8.990 4.069 ( 4.808 -1.741 0.000) 5.114 4.184 ( 0.990 -0.930 0.000) 1.358 4.244 ( 2.423 -7.589 0.000) 7.966 4.327 ( 0.393 -5.940 0.000) 5.953 4.658 ( 0.074 3.754 0.000) 3.755 4.717 ( -0.631 1.726 0.000) 1.838 4.792 ( -0.364 -2.277 0.000) 2.306 4.855 ( -3.272 -1.993 0.000) 3.831 5.112 ( 2.246 0.232 0.000) 2.258 5.136 ( 3.387 -0.874 0.000) 3.498 5.171 ( 2.554 2.994 0.000) 3.935 5.261 ( -3.245 1.465 0.000) 3.561 ======================= Grid point 16 (11/72) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.874 ( 8.680 8.011 0.000) 11.812 0.978 ( 4.955 12.536 0.000) 13.479 1.326 ( -2.954 8.221 0.000) 8.736 1.498 ( -9.367 4.198 0.000) 10.265 1.587 ( 5.403 10.180 0.000) 11.525 1.657 ( -7.421 4.429 0.000) 8.642 1.760 ( 3.402 7.185 0.000) 7.950 1.934 ( 2.864 5.246 0.000) 5.977 2.101 ( -1.558 9.088 0.000) 9.220 2.147 ( -5.544 3.232 0.000) 6.417 2.285 ( 4.980 -4.683 0.000) 6.836 2.435 ( -2.743 -4.017 0.000) 4.864 2.525 ( -1.481 -1.246 0.000) 1.935 2.621 ( -1.913 -1.695 0.000) 2.556 2.719 ( 4.298 -1.211 0.000) 4.465 2.748 ( 3.597 -1.138 0.000) 3.773 2.820 ( -0.257 0.787 0.000) 0.828 2.829 ( -0.033 0.040 0.000) 0.052 2.904 ( -3.148 0.296 0.000) 3.162 2.925 ( 0.209 4.959 0.000) 4.963 3.175 ( -2.757 1.492 0.000) 3.134 3.179 ( -7.093 0.557 0.000) 7.115 3.300 ( 4.121 -8.579 0.000) 9.518 3.330 ( 0.816 -7.410 0.000) 7.455 4.157 ( 3.706 -3.809 0.000) 5.314 4.206 ( 0.920 -3.057 0.000) 3.192 4.294 ( 2.289 -6.791 0.000) 7.167 4.333 ( 0.102 -6.854 0.000) 6.854 4.662 ( 0.383 2.138 0.000) 2.172 4.699 ( -1.150 0.519 0.000) 1.261 4.783 ( -0.393 -0.781 0.000) 0.875 4.802 ( -1.910 -0.656 0.000) 2.020 5.135 ( 0.627 4.701 0.000) 4.743 5.170 ( -1.019 4.416 0.000) 4.532 5.235 ( 3.010 -1.015 0.000) 3.176 5.239 ( 1.890 -0.730 0.000) 2.026 ======================= Grid point 17 (12/72) ======================= q-point: (-0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.013 ( -2.854 5.864 0.000) 6.522 1.013 ( 2.854 5.864 0.000) 6.522 1.332 ( -5.474 9.617 0.000) 11.066 1.332 ( 5.474 9.617 0.000) 11.066 1.586 ( -0.272 1.858 0.000) 1.878 1.586 ( 0.272 1.858 0.000) 1.878 1.927 ( -6.926 8.571 0.000) 11.020 1.927 ( 6.926 8.571 0.000) 11.020 2.068 ( -0.298 8.562 0.000) 8.567 2.068 ( 0.298 8.562 0.000) 8.567 2.370 ( -3.820 -4.951 0.000) 6.253 2.370 ( 3.820 -4.951 0.000) 6.253 2.553 ( -3.732 -1.731 0.000) 4.114 2.553 ( 3.732 -1.731 0.000) 4.114 2.791 ( -2.538 -0.332 0.000) 2.559 2.791 ( 2.538 -0.332 0.000) 2.559 2.822 ( -3.400 -1.570 0.000) 3.745 2.822 ( 3.400 -1.570 0.000) 3.745 2.886 ( -3.569 3.845 0.000) 5.246 2.886 ( 3.569 3.845 0.000) 5.246 3.123 ( -1.362 1.446 0.000) 1.986 3.123 ( 1.362 1.446 0.000) 1.986 3.341 ( -0.344 -8.227 0.000) 8.234 3.341 ( 0.344 -8.227 0.000) 8.234 4.206 ( -1.189 -4.003 0.000) 4.176 4.206 ( 1.189 -4.003 0.000) 4.176 4.326 ( -0.941 -7.053 0.000) 7.116 4.326 ( 0.941 -7.053 0.000) 7.116 4.676 ( -1.059 0.656 0.000) 1.246 4.676 ( 1.059 0.656 0.000) 1.246 4.781 ( -0.323 0.152 0.000) 0.357 4.781 ( 0.323 0.152 0.000) 0.357 5.147 ( -0.798 5.735 0.000) 5.790 5.147 ( 0.798 5.735 0.000) 5.790 5.267 ( -0.042 -1.550 0.000) 1.551 5.267 ( 0.042 -1.550 0.000) 1.551 ======================= Grid point 21 (13/72) ======================= q-point: ( 0.00 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.117 ( 0.000 17.171 0.000) 17.171 1.192 ( 0.000 17.880 0.000) 17.880 1.350 ( 0.000 5.954 0.000) 5.954 1.820 ( 0.000 1.677 0.000) 1.677 1.833 ( 0.000 1.876 0.000) 1.876 1.843 ( 0.000 16.712 0.000) 16.712 1.850 ( 0.000 -7.426 0.000) 7.426 2.027 ( 0.000 2.812 0.000) 2.812 2.128 ( 0.000 8.648 0.000) 8.648 2.167 ( 0.000 -4.601 0.000) 4.601 2.325 ( 0.000 9.367 0.000) 9.367 2.433 ( 0.000 -3.042 0.000) 3.042 2.572 ( 0.000 -3.799 0.000) 3.799 2.631 ( 0.000 -1.683 0.000) 1.683 2.644 ( 0.000 1.268 0.000) 1.268 2.725 ( 0.000 -1.107 0.000) 1.107 2.773 ( 0.000 -1.701 0.000) 1.701 2.880 ( 0.000 -0.258 0.000) 0.258 2.898 ( 0.000 2.741 0.000) 2.741 2.941 ( 0.000 -2.294 0.000) 2.294 3.020 ( 0.000 1.805 0.000) 1.805 3.071 ( 0.000 -4.558 0.000) 4.558 3.331 ( 0.000 -3.612 0.000) 3.612 3.351 ( 0.000 -5.547 0.000) 5.547 4.020 ( 0.000 -0.063 0.000) 0.063 4.097 ( 0.000 -2.892 0.000) 2.892 4.189 ( 0.000 0.158 0.000) 0.158 4.205 ( 0.000 -6.192 0.000) 6.192 4.704 ( 0.000 0.355 0.000) 0.355 4.748 ( 0.000 -1.607 0.000) 1.607 4.763 ( 0.000 1.392 0.000) 1.392 4.840 ( 0.000 -3.410 0.000) 3.410 5.056 ( 0.000 1.704 0.000) 1.704 5.082 ( 0.000 -0.054 0.000) 0.054 5.235 ( 0.000 2.472 0.000) 2.472 5.269 ( 0.000 -2.427 0.000) 2.427 ======================= Grid point 22 (14/72) ======================= q-point: ( 0.17 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.056 ( -3.088 14.124 0.000) 14.457 1.210 ( 1.489 16.403 0.000) 16.471 1.441 ( 5.565 7.050 0.000) 8.981 1.713 ( -7.482 2.043 0.000) 7.756 1.720 ( -6.486 -1.464 0.000) 6.649 1.874 ( 0.097 2.700 0.000) 2.701 1.928 ( 4.342 15.311 0.000) 15.914 1.989 ( -7.694 0.436 0.000) 7.707 2.085 ( 4.361 -1.673 0.000) 4.671 2.224 ( 2.199 2.827 0.000) 3.581 2.322 ( -0.330 9.140 0.000) 9.146 2.434 ( -1.211 -1.669 0.000) 2.062 2.598 ( 3.350 -3.078 0.000) 4.549 2.623 ( -1.212 0.484 0.000) 1.305 2.624 ( -4.532 0.076 0.000) 4.532 2.670 ( -0.089 -0.356 0.000) 0.367 2.800 ( 1.208 -1.836 0.000) 2.197 2.825 ( 0.437 0.575 0.000) 0.723 2.955 ( 0.721 0.051 0.000) 0.723 3.004 ( 0.288 4.014 0.000) 4.024 3.046 ( 5.068 -5.406 0.000) 7.411 3.083 ( 1.713 -5.945 0.000) 6.187 3.294 ( -3.505 -3.360 0.000) 4.856 3.298 ( -4.743 -3.174 0.000) 5.707 4.048 ( 2.431 -0.972 0.000) 2.618 4.101 ( 0.373 -3.215 0.000) 3.237 4.206 ( 0.170 -6.002 0.000) 6.005 4.207 ( 1.585 -0.446 0.000) 1.646 4.695 ( -0.849 0.188 0.000) 0.870 4.732 ( -1.480 -0.630 0.000) 1.608 4.757 ( -0.341 -0.468 0.000) 0.579 4.817 ( -1.769 -2.098 0.000) 2.744 5.101 ( 3.732 0.804 0.000) 3.818 5.125 ( 3.712 0.015 0.000) 3.712 5.242 ( 0.707 2.403 0.000) 2.504 5.264 ( -0.392 -1.049 0.000) 1.120 ======================= Grid point 23 (15/72) ======================= q-point: ( 0.33 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.053 ( 2.877 9.689 0.000) 10.107 1.220 ( -1.443 11.587 0.000) 11.676 1.491 ( 0.225 7.905 0.000) 7.908 1.587 ( -3.999 4.809 0.000) 6.255 1.632 ( -2.586 -0.884 0.000) 2.733 1.715 ( -10.808 1.266 0.000) 10.882 2.003 ( 4.483 1.052 0.000) 4.605 2.035 ( 5.489 12.583 0.000) 13.728 2.163 ( 3.488 -0.266 0.000) 3.498 2.246 ( 0.210 6.535 0.000) 6.538 2.317 ( -0.090 7.896 0.000) 7.896 2.382 ( -3.367 -0.769 0.000) 3.454 2.528 ( -2.797 1.287 0.000) 3.079 2.597 ( -1.954 -0.618 0.000) 2.050 2.690 ( 5.171 -2.054 0.000) 5.564 2.718 ( 3.249 -1.876 0.000) 3.751 2.805 ( -0.225 -1.676 0.000) 1.691 2.831 ( -0.813 0.295 0.000) 0.865 2.940 ( -1.697 2.688 0.000) 3.179 3.015 ( 0.946 3.539 0.000) 3.663 3.071 ( -2.672 -8.125 0.000) 8.553 3.143 ( 3.714 -6.044 0.000) 7.094 3.208 ( -4.928 -3.372 0.000) 5.971 3.226 ( -1.319 -1.315 0.000) 1.862 4.095 ( 1.919 -2.803 0.000) 3.397 4.110 ( 0.477 -3.953 0.000) 3.982 4.215 ( 0.844 -4.881 0.000) 4.954 4.235 ( 0.852 -1.756 0.000) 1.952 4.680 ( -0.466 0.164 0.000) 0.494 4.702 ( -1.452 -0.303 0.000) 1.483 4.756 ( 0.212 -1.685 0.000) 1.698 4.786 ( -1.296 -1.329 0.000) 1.856 5.171 ( 2.922 0.707 0.000) 3.007 5.194 ( 2.575 0.188 0.000) 2.582 5.259 ( 0.137 1.028 0.000) 1.038 5.260 ( 0.947 1.891 0.000) 2.115 ======================= Grid point 24 (16/72) ======================= q-point: (-0.50 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.145 ( -5.413 7.304 0.000) 9.091 1.145 ( 5.413 7.304 0.000) 9.091 1.526 ( -4.180 8.833 0.000) 9.772 1.526 ( 4.180 8.833 0.000) 9.772 1.595 ( -0.528 0.258 0.000) 0.588 1.595 ( 0.528 0.258 0.000) 0.588 2.075 ( -1.783 2.382 0.000) 2.976 2.075 ( 1.783 2.382 0.000) 2.976 2.227 ( -2.493 8.535 0.000) 8.891 2.227 ( 2.493 8.535 0.000) 8.891 2.327 ( -1.670 2.424 0.000) 2.943 2.327 ( 1.670 2.424 0.000) 2.943 2.538 ( -3.179 0.145 0.000) 3.182 2.538 ( 3.179 0.145 0.000) 3.182 2.763 ( -0.592 -3.167 0.000) 3.222 2.763 ( 0.592 -3.167 0.000) 3.222 2.802 ( -0.621 0.172 0.000) 0.645 2.802 ( 0.621 0.172 0.000) 0.645 2.949 ( -3.793 2.072 0.000) 4.322 2.949 ( 3.793 2.072 0.000) 4.322 3.110 ( -4.688 -3.075 0.000) 5.606 3.110 ( 4.688 -3.075 0.000) 5.606 3.203 ( -1.993 -4.778 0.000) 5.177 3.203 ( 1.993 -4.778 0.000) 5.177 4.115 ( -0.199 -4.163 0.000) 4.167 4.115 ( 0.199 -4.163 0.000) 4.167 4.234 ( -0.789 -3.146 0.000) 3.244 4.234 ( 0.789 -3.146 0.000) 3.244 4.681 ( -0.586 0.026 0.000) 0.586 4.681 ( 0.586 0.026 0.000) 0.586 4.766 ( -0.779 -1.651 0.000) 1.825 4.766 ( 0.779 -1.651 0.000) 1.825 5.208 ( -0.861 1.129 0.000) 1.420 5.208 ( 0.861 1.129 0.000) 1.420 5.268 ( -0.256 1.206 0.000) 1.233 5.268 ( 0.256 1.206 0.000) 1.233 ======================= Grid point 28 (17/72) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.432 ( 0.000 14.773 0.000) 14.773 1.457 ( 0.000 5.468 0.000) 5.468 1.507 ( 0.000 13.956 0.000) 13.956 1.705 ( 0.000 -7.183 0.000) 7.183 1.819 ( 0.000 -1.960 0.000) 1.960 1.872 ( 0.000 -6.535 0.000) 6.535 1.882 ( 0.000 3.012 0.000) 3.012 2.060 ( 0.000 -5.936 0.000) 5.936 2.271 ( 0.000 5.379 0.000) 5.379 2.284 ( 0.000 14.861 0.000) 14.861 2.378 ( 0.000 -2.511 0.000) 2.511 2.472 ( 0.000 4.777 0.000) 4.777 2.528 ( 0.000 0.065 0.000) 0.065 2.619 ( 0.000 0.568 0.000) 0.568 2.649 ( 0.000 -1.388 0.000) 1.388 2.689 ( 0.000 -2.278 0.000) 2.278 2.753 ( 0.000 -0.129 0.000) 0.129 2.850 ( 0.000 -5.538 0.000) 5.538 2.886 ( 0.000 0.863 0.000) 0.863 2.927 ( 0.000 0.216 0.000) 0.216 3.060 ( 0.000 2.626 0.000) 2.626 3.071 ( 0.000 3.133 0.000) 3.133 3.238 ( 0.000 -5.260 0.000) 5.260 3.242 ( 0.000 -5.495 0.000) 5.495 4.013 ( 0.000 -0.333 0.000) 0.333 4.088 ( 0.000 1.365 0.000) 1.365 4.093 ( 0.000 -4.863 0.000) 4.863 4.174 ( 0.000 -1.648 0.000) 1.648 4.700 ( 0.000 0.038 0.000) 0.038 4.739 ( 0.000 0.529 0.000) 0.529 4.773 ( 0.000 -3.229 0.000) 3.229 4.775 ( 0.000 -0.231 0.000) 0.231 5.096 ( 0.000 1.593 0.000) 1.593 5.121 ( 0.000 4.182 0.000) 4.182 5.210 ( 0.000 -3.395 0.000) 3.395 5.247 ( 0.000 -1.081 0.000) 1.081 ======================= Grid point 29 (18/72) ======================= q-point: ( 0.17 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.299 ( -5.702 10.560 0.000) 12.001 1.499 ( -1.428 12.761 0.000) 12.841 1.589 ( 2.118 4.819 0.000) 5.264 1.633 ( -1.033 -2.274 0.000) 2.498 1.748 ( -6.299 0.847 0.000) 6.356 1.894 ( 0.355 -0.225 0.000) 0.420 1.939 ( -7.765 -3.983 0.000) 8.727 1.941 ( 4.519 -6.493 0.000) 7.911 2.309 ( 2.469 14.062 0.000) 14.277 2.314 ( 3.157 4.705 0.000) 5.666 2.419 ( 1.602 -0.113 0.000) 1.606 2.466 ( -0.592 4.924 0.000) 4.959 2.545 ( 2.530 -1.482 0.000) 2.932 2.624 ( -0.470 0.399 0.000) 0.617 2.629 ( -1.545 -0.572 0.000) 1.648 2.667 ( -1.612 -0.599 0.000) 1.719 2.773 ( 1.205 -0.539 0.000) 1.320 2.834 ( -1.355 0.938 0.000) 1.648 2.889 ( 3.771 -5.962 0.000) 7.055 2.953 ( -0.669 -3.852 0.000) 3.910 3.053 ( -0.763 2.473 0.000) 2.588 3.079 ( 0.896 3.356 0.000) 3.473 3.211 ( -2.608 -4.634 0.000) 5.317 3.226 ( -1.592 -4.006 0.000) 4.310 4.029 ( 1.464 -0.566 0.000) 1.570 4.087 ( -0.117 1.298 0.000) 1.303 4.103 ( 1.101 -4.322 0.000) 4.460 4.182 ( 0.643 -2.099 0.000) 2.195 4.694 ( -0.496 0.360 0.000) 0.613 4.722 ( -1.462 0.101 0.000) 1.465 4.752 ( -1.788 -0.597 0.000) 1.885 4.767 ( -0.653 -2.788 0.000) 2.864 5.138 ( 3.588 1.376 0.000) 3.842 5.147 ( 2.416 3.358 0.000) 4.137 5.227 ( 1.532 -2.447 0.000) 2.887 5.255 ( 0.785 -0.913 0.000) 1.204 ======================= Grid point 30 (19/72) ======================= q-point: ( 0.33 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.239 ( -0.171 9.032 0.000) 9.034 1.419 ( -6.612 8.546 0.000) 10.805 1.520 ( -2.643 -4.385 0.000) 5.120 1.635 ( -5.757 -1.528 0.000) 5.956 1.711 ( 3.041 8.327 0.000) 8.865 1.762 ( -4.616 5.025 0.000) 6.824 1.970 ( 3.436 -3.829 0.000) 5.144 2.009 ( 2.124 -6.123 0.000) 6.481 2.369 ( 2.970 11.217 0.000) 11.604 2.372 ( 2.771 5.185 0.000) 5.879 2.416 ( -0.966 4.092 0.000) 4.204 2.451 ( -0.791 4.981 0.000) 5.044 2.566 ( -3.333 2.506 0.000) 4.170 2.582 ( -1.255 -1.692 0.000) 2.107 2.636 ( 3.529 -3.049 0.000) 4.663 2.676 ( 1.290 -2.386 0.000) 2.712 2.792 ( 1.028 0.891 0.000) 1.360 2.833 ( 0.062 0.222 0.000) 0.230 2.930 ( -0.335 -5.003 0.000) 5.015 2.959 ( 1.592 -3.922 0.000) 4.233 3.042 ( 0.747 -0.173 0.000) 0.767 3.078 ( -1.191 2.256 0.000) 2.551 3.149 ( -3.212 -3.141 0.000) 4.492 3.184 ( -2.573 -3.016 0.000) 3.965 4.057 ( 1.197 -0.575 0.000) 1.328 4.083 ( -0.289 0.942 0.000) 0.985 4.136 ( 2.109 -3.466 0.000) 4.057 4.190 ( -0.108 -2.874 0.000) 2.876 4.685 ( -0.343 0.635 0.000) 0.722 4.694 ( -1.099 -0.142 0.000) 1.108 4.725 ( -0.652 -1.406 0.000) 1.550 4.748 ( -1.163 -2.236 0.000) 2.520 5.199 ( 2.476 2.103 0.000) 3.249 5.206 ( 2.714 1.045 0.000) 2.909 5.259 ( 1.456 -0.910 0.000) 1.717 5.273 ( 0.809 -0.573 0.000) 0.991 ======================= Grid point 31 (20/72) ======================= q-point: (-0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.292 ( -5.217 7.450 0.000) 9.095 1.292 ( 5.217 7.450 0.000) 9.095 1.528 ( -3.587 -3.874 0.000) 5.280 1.528 ( 3.587 -3.874 0.000) 5.280 1.736 ( -0.075 9.058 0.000) 9.059 1.736 ( 0.075 9.058 0.000) 9.059 2.019 ( -1.131 -5.497 0.000) 5.612 2.019 ( 1.131 -5.497 0.000) 5.612 2.400 ( -0.548 6.757 0.000) 6.779 2.400 ( 0.548 6.757 0.000) 6.779 2.424 ( -2.256 6.281 0.000) 6.674 2.424 ( 2.256 6.281 0.000) 6.674 2.548 ( -1.401 0.528 0.000) 1.497 2.548 ( 1.401 0.528 0.000) 1.497 2.684 ( -0.892 -4.665 0.000) 4.750 2.684 ( 0.892 -4.665 0.000) 4.750 2.819 ( -1.376 1.820 0.000) 2.282 2.819 ( 1.376 1.820 0.000) 2.282 2.945 ( -1.355 -2.424 0.000) 2.777 2.945 ( 1.355 -2.424 0.000) 2.777 3.063 ( -0.080 -0.425 0.000) 0.433 3.063 ( 0.080 -0.425 0.000) 0.433 3.131 ( -2.219 -3.336 0.000) 4.007 3.131 ( 2.219 -3.336 0.000) 4.007 4.075 ( -0.629 0.198 0.000) 0.659 4.075 ( 0.629 0.198 0.000) 0.659 4.174 ( -1.490 -3.228 0.000) 3.555 4.174 ( 1.490 -3.228 0.000) 3.555 4.683 ( -0.139 0.285 0.000) 0.317 4.683 ( 0.139 0.285 0.000) 0.317 4.727 ( -0.774 -1.949 0.000) 2.097 4.727 ( 0.774 -1.949 0.000) 2.097 5.230 ( -0.367 1.317 0.000) 1.367 5.230 ( 0.367 1.317 0.000) 1.367 5.278 ( -0.403 -0.382 0.000) 0.556 5.278 ( 0.403 -0.382 0.000) 0.556 ======================= Grid point 35 (21/72) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.572 ( 0.000 -6.293 0.000) 6.293 1.572 ( 0.000 6.293 0.000) 6.293 1.692 ( 0.000 -11.431 0.000) 11.431 1.692 ( 0.000 11.431 0.000) 11.431 1.726 ( 0.000 -7.960 0.000) 7.960 1.726 ( 0.000 7.960 0.000) 7.960 1.953 ( 0.000 -4.487 0.000) 4.487 1.953 ( 0.000 4.487 0.000) 4.487 2.336 ( 0.000 -2.005 0.000) 2.005 2.336 ( 0.000 2.005 0.000) 2.005 2.480 ( 0.000 -4.611 0.000) 4.611 2.480 ( 0.000 4.611 0.000) 4.611 2.583 ( 0.000 -4.539 0.000) 4.539 2.583 ( 0.000 4.539 0.000) 4.539 2.647 ( 0.000 -1.936 0.000) 1.936 2.647 ( 0.000 1.936 0.000) 1.936 2.772 ( 0.000 -2.226 0.000) 2.226 2.772 ( 0.000 2.226 0.000) 2.226 2.911 ( 0.000 -1.454 0.000) 1.454 2.911 ( 0.000 1.454 0.000) 1.454 3.138 ( 0.000 -4.813 0.000) 4.813 3.138 ( 0.000 4.813 0.000) 4.813 3.143 ( 0.000 -4.366 0.000) 4.366 3.143 ( 0.000 4.366 0.000) 4.366 4.025 ( 0.000 -1.929 0.000) 1.929 4.025 ( 0.000 1.929 0.000) 1.929 4.130 ( 0.000 -2.517 0.000) 2.517 4.130 ( 0.000 2.517 0.000) 2.517 4.720 ( 0.000 -1.990 0.000) 1.990 4.720 ( 0.000 1.990 0.000) 1.990 4.759 ( 0.000 -1.184 0.000) 1.184 4.759 ( 0.000 1.184 0.000) 1.184 5.144 ( 0.000 -3.104 0.000) 3.104 5.144 ( 0.000 3.104 0.000) 3.104 5.200 ( 0.000 -3.511 0.000) 3.511 5.200 ( 0.000 3.511 0.000) 3.511 ======================= Grid point 37 (22/72) ======================= q-point: ( 0.17 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.478 ( -5.714 -7.906 0.000) 9.755 1.478 ( -5.714 7.906 0.000) 9.755 1.697 ( -4.187 -6.836 0.000) 8.016 1.697 ( -4.187 6.836 0.000) 8.016 1.785 ( 5.792 -8.977 0.000) 10.684 1.785 ( 5.792 8.977 0.000) 10.684 1.888 ( -3.574 -0.591 0.000) 3.623 1.888 ( -3.574 0.591 0.000) 3.623 2.387 ( 3.840 -3.068 0.000) 4.915 2.387 ( 3.840 3.068 0.000) 4.915 2.486 ( 0.495 -3.626 0.000) 3.660 2.486 ( 0.495 3.626 0.000) 3.660 2.580 ( -0.291 -3.889 0.000) 3.900 2.580 ( -0.291 3.889 0.000) 3.900 2.644 ( -0.440 -1.426 0.000) 1.492 2.644 ( -0.440 1.426 0.000) 1.492 2.795 ( 2.268 -2.962 0.000) 3.731 2.795 ( 2.268 2.962 0.000) 3.731 2.880 ( -2.231 -3.503 0.000) 4.153 2.880 ( -2.231 3.503 0.000) 4.153 3.123 ( -1.435 -4.226 0.000) 4.462 3.123 ( -1.435 4.226 0.000) 4.462 3.147 ( -0.148 -3.815 0.000) 3.818 3.147 ( -0.148 3.815 0.000) 3.818 4.041 ( 1.515 -1.910 0.000) 2.438 4.041 ( 1.515 1.910 0.000) 2.438 4.132 ( 0.037 -2.773 0.000) 2.773 4.132 ( 0.037 2.773 0.000) 2.773 4.718 ( -0.282 -2.002 0.000) 2.022 4.718 ( -0.282 2.002 0.000) 2.022 4.735 ( -1.975 -0.971 0.000) 2.201 4.735 ( -1.975 0.971 0.000) 2.201 5.177 ( 2.869 -2.441 0.000) 3.767 5.177 ( 2.869 2.441 0.000) 3.767 5.214 ( 1.331 -3.070 0.000) 3.346 5.214 ( 1.331 3.070 0.000) 3.346 ======================= Grid point 39 (23/72) ======================= q-point: ( 0.33 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.401 ( -1.571 -7.317 0.000) 7.484 1.401 ( -1.571 7.317 0.000) 7.484 1.558 ( -8.248 -5.679 0.000) 10.014 1.558 ( -8.248 5.679 0.000) 10.014 1.873 ( 2.835 -7.677 0.000) 8.184 1.873 ( 2.835 7.677 0.000) 8.184 1.874 ( 1.118 -5.629 0.000) 5.739 1.874 ( 1.118 5.629 0.000) 5.739 2.452 ( 2.514 -2.679 0.000) 3.674 2.452 ( 2.514 2.679 0.000) 3.674 2.492 ( -0.014 -1.406 0.000) 1.406 2.492 ( -0.014 1.406 0.000) 1.406 2.575 ( 0.002 -2.835 0.000) 2.835 2.575 ( 0.002 2.835 0.000) 2.835 2.623 ( -1.647 -3.018 0.000) 3.438 2.623 ( -1.647 3.018 0.000) 3.438 2.850 ( 2.878 -4.924 0.000) 5.703 2.850 ( 2.878 4.924 0.000) 5.703 2.860 ( 0.493 -2.574 0.000) 2.621 2.860 ( 0.493 2.574 0.000) 2.621 3.088 ( -1.799 -3.050 0.000) 3.542 3.088 ( -1.799 3.050 0.000) 3.542 3.123 ( -2.290 -2.730 0.000) 3.563 3.123 ( -2.290 2.730 0.000) 3.563 4.077 ( 1.972 -2.330 0.000) 3.053 4.077 ( 1.972 2.330 0.000) 3.053 4.128 ( -0.482 -3.100 0.000) 3.137 4.128 ( -0.482 3.100 0.000) 3.137 4.702 ( -1.053 -0.876 0.000) 1.370 4.702 ( -1.053 0.876 0.000) 1.370 4.708 ( -0.666 -1.683 0.000) 1.810 4.708 ( -0.666 1.683 0.000) 1.810 5.233 ( 2.351 -1.512 0.000) 2.795 5.233 ( 2.351 1.512 0.000) 2.795 5.244 ( 1.439 -2.152 0.000) 2.589 5.244 ( 1.439 2.152 0.000) 2.589 ======================= Grid point 41 (24/72) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.428 ( -4.324 -6.185 0.000) 7.546 1.428 ( 4.324 -6.185 0.000) 7.546 1.428 ( -4.324 6.185 0.000) 7.546 1.428 ( 4.324 6.185 0.000) 7.546 1.895 ( -0.386 -7.085 0.000) 7.095 1.895 ( 0.386 -7.085 0.000) 7.095 1.895 ( -0.386 7.085 0.000) 7.095 1.895 ( 0.386 7.085 0.000) 7.095 2.484 ( -0.861 -1.935 0.000) 2.118 2.484 ( 0.861 -1.935 0.000) 2.118 2.484 ( -0.861 1.935 0.000) 2.118 2.484 ( 0.861 1.935 0.000) 2.118 2.589 ( -1.466 -4.563 0.000) 4.793 2.589 ( 1.466 -4.563 0.000) 4.793 2.589 ( -1.466 4.563 0.000) 4.793 2.589 ( 1.466 4.563 0.000) 4.793 2.879 ( -0.377 -3.839 0.000) 3.857 2.879 ( 0.377 -3.839 0.000) 3.857 2.879 ( -0.377 3.839 0.000) 3.857 2.879 ( 0.377 3.839 0.000) 3.857 3.078 ( -1.351 -1.755 0.000) 2.215 3.078 ( 1.351 -1.755 0.000) 2.215 3.078 ( -1.351 1.755 0.000) 2.215 3.078 ( 1.351 1.755 0.000) 2.215 4.110 ( -1.339 -2.944 0.000) 3.234 4.110 ( 1.339 -2.944 0.000) 3.234 4.110 ( -1.339 2.944 0.000) 3.234 4.110 ( 1.339 2.944 0.000) 3.234 4.696 ( -0.361 -1.152 0.000) 1.207 4.696 ( 0.361 -1.152 0.000) 1.207 4.696 ( -0.361 1.152 0.000) 1.207 4.696 ( 0.361 1.152 0.000) 1.207 5.258 ( -0.185 -1.439 0.000) 1.451 5.258 ( 0.185 -1.439 0.000) 1.451 5.258 ( -0.185 1.439 0.000) 1.451 5.258 ( 0.185 1.439 0.000) 1.451 ======================= Grid point 77 (25/72) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.389 ( 0.000 0.000 17.933) 17.933 0.459 ( 0.000 0.000 20.741) 20.741 0.628 ( 0.000 0.000 27.680) 27.680 1.472 ( 0.000 0.000 7.512) 7.512 1.517 ( 0.000 0.000 -9.193) 9.193 1.608 ( 0.000 0.000 -7.964) 7.964 1.766 ( 0.000 0.000 1.863) 1.863 1.888 ( 0.000 0.000 -0.120) 0.120 2.073 ( 0.000 0.000 -7.364) 7.364 2.191 ( 0.000 0.000 10.240) 10.240 2.244 ( 0.000 0.000 -0.951) 0.951 2.523 ( 0.000 0.000 -3.672) 3.672 2.606 ( 0.000 0.000 -0.414) 0.414 2.652 ( 0.000 0.000 -3.399) 3.399 2.726 ( 0.000 0.000 0.129) 0.129 2.814 ( 0.000 0.000 -4.261) 4.261 2.820 ( 0.000 0.000 5.137) 5.137 2.870 ( 0.000 0.000 -4.578) 4.578 2.971 ( 0.000 0.000 -3.826) 3.826 2.998 ( 0.000 0.000 0.805) 0.805 3.021 ( 0.000 0.000 1.934) 1.934 3.165 ( 0.000 0.000 -0.020) 0.020 3.400 ( 0.000 0.000 4.340) 4.340 3.625 ( 0.000 0.000 -1.063) 1.063 3.980 ( 0.000 0.000 1.147) 1.147 4.178 ( 0.000 0.000 1.865) 1.865 4.378 ( 0.000 0.000 -6.561) 6.561 4.463 ( 0.000 0.000 -8.503) 8.503 4.514 ( 0.000 0.000 0.829) 0.829 4.606 ( 0.000 0.000 -1.115) 1.115 4.830 ( 0.000 0.000 0.154) 0.154 4.853 ( 0.000 0.000 -0.328) 0.328 4.884 ( 0.000 0.000 7.372) 7.372 5.103 ( 0.000 0.000 -1.543) 1.543 5.248 ( 0.000 0.000 4.599) 4.599 5.445 ( 0.000 0.000 -0.675) 0.675 ======================= Grid point 78 (26/72) ======================= q-point: ( 0.17 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.494 ( 11.452 0.000 11.774) 16.425 0.593 ( 11.938 0.000 15.632) 19.669 0.867 ( 18.609 0.000 18.832) 26.475 1.422 ( -4.387 0.000 8.739) 9.778 1.505 ( -2.139 0.000 -6.237) 6.594 1.525 ( -6.046 0.000 -7.071) 9.303 1.729 ( -2.687 0.000 0.040) 2.687 1.875 ( -1.395 0.000 -0.759) 1.589 2.015 ( -9.476 0.000 7.201) 11.902 2.181 ( 5.854 0.000 -7.601) 9.595 2.312 ( -0.745 0.000 0.441) 0.866 2.485 ( -0.362 0.000 -1.998) 2.030 2.604 ( -3.226 0.000 -2.794) 4.267 2.635 ( 2.607 0.000 -0.722) 2.705 2.673 ( -1.976 0.000 -1.140) 2.281 2.803 ( -0.948 0.000 -2.199) 2.395 2.829 ( 0.758 0.000 3.285) 3.372 2.841 ( 0.490 0.000 -0.688) 0.844 2.984 ( -1.336 0.000 0.940) 1.633 2.996 ( -2.068 0.000 1.585) 2.606 3.049 ( -3.114 0.000 6.120) 6.866 3.131 ( 0.913 0.000 -6.061) 6.130 3.434 ( 1.555 0.000 0.734) 1.720 3.516 ( -3.979 0.000 -0.019) 3.979 4.158 ( 5.766 0.000 -5.453) 7.936 4.230 ( 6.360 0.000 -3.030) 7.045 4.414 ( 3.290 0.000 -6.121) 6.949 4.467 ( 0.393 0.000 -8.328) 8.337 4.526 ( 1.093 0.000 0.723) 1.311 4.606 ( -0.102 0.000 -0.959) 0.964 4.828 ( -0.158 0.000 0.089) 0.182 4.848 ( -0.492 0.000 -0.310) 0.581 4.904 ( 1.709 0.000 7.729) 7.916 5.096 ( -1.587 0.000 1.771) 2.378 5.269 ( 1.864 0.000 2.949) 3.489 5.338 ( -5.212 0.000 4.862) 7.128 ======================= Grid point 79 (27/72) ======================= q-point: ( 0.33 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.758 ( 13.700 0.000 7.408) 15.575 0.865 ( 14.874 0.000 9.741) 17.780 1.144 ( 1.234 0.000 8.212) 8.304 1.388 ( 6.364 0.000 8.104) 10.304 1.388 ( -9.770 0.000 1.409) 9.871 1.465 ( 2.041 0.000 -1.666) 2.634 1.717 ( 1.714 0.000 -4.527) 4.840 1.825 ( -8.505 0.000 5.091) 9.913 1.834 ( -2.767 0.000 -2.437) 3.687 2.111 ( -11.664 0.000 0.700) 11.685 2.370 ( 6.533 0.000 -6.551) 9.252 2.522 ( 0.667 0.000 -2.382) 2.474 2.560 ( 0.184 0.000 -1.787) 1.797 2.658 ( -0.564 0.000 -1.035) 1.178 2.693 ( 2.943 0.000 -1.231) 3.190 2.778 ( -1.529 0.000 -1.800) 2.362 2.841 ( -0.598 0.000 3.386) 3.439 2.853 ( 1.770 0.000 3.080) 3.553 2.931 ( -3.666 0.000 1.516) 3.967 2.947 ( -2.346 0.000 1.398) 2.731 2.997 ( -0.611 0.000 1.899) 1.995 3.103 ( -3.666 0.000 0.184) 3.671 3.456 ( 1.261 0.000 -4.335) 4.515 3.490 ( -0.294 0.000 -3.491) 3.503 4.233 ( 3.541 0.000 -1.731) 3.941 4.313 ( 1.274 0.000 -4.823) 4.989 4.475 ( 2.126 0.000 -5.670) 6.056 4.479 ( 0.931 0.000 -9.027) 9.075 4.553 ( 1.580 0.000 0.425) 1.636 4.600 ( -0.551 0.000 -0.543) 0.774 4.825 ( -0.087 0.000 -0.061) 0.107 4.836 ( -0.604 0.000 -0.267) 0.660 4.940 ( 1.887 0.000 8.588) 8.793 5.035 ( -3.584 0.000 8.116) 8.872 5.303 ( 1.665 0.000 0.013) 1.666 5.319 ( 1.295 0.000 1.228) 1.785 ======================= Grid point 80 (28/72) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.000 ( -10.884 0.000 7.756) 13.365 1.000 ( 10.884 0.000 7.756) 13.365 1.151 ( -13.844 0.000 5.752) 14.992 1.151 ( 13.844 0.000 5.752) 14.992 1.510 ( -4.680 0.000 0.482) 4.705 1.510 ( 4.680 0.000 0.482) 4.705 1.772 ( -3.340 0.000 -4.331) 5.469 1.772 ( 3.340 0.000 -4.331) 5.469 1.849 ( -12.644 0.000 4.683) 13.483 1.849 ( 12.644 0.000 4.683) 13.483 2.476 ( -4.013 0.000 -4.776) 6.238 2.476 ( 4.013 0.000 -4.776) 6.238 2.616 ( -3.482 0.000 -0.133) 3.485 2.616 ( 3.482 0.000 -0.133) 3.485 2.743 ( -2.145 0.000 -1.469) 2.599 2.743 ( 2.145 0.000 -1.469) 2.599 2.862 ( -2.949 0.000 2.837) 4.092 2.862 ( 2.949 0.000 2.837) 4.092 2.897 ( -2.600 0.000 2.240) 3.432 2.897 ( 2.600 0.000 2.240) 3.432 3.028 ( -3.257 0.000 0.566) 3.306 3.028 ( 3.257 0.000 0.566) 3.306 3.479 ( -0.901 0.000 -5.190) 5.267 3.479 ( 0.901 0.000 -5.190) 5.267 4.296 ( -2.464 0.000 -2.505) 3.513 4.296 ( 2.464 0.000 -2.505) 3.513 4.493 ( -0.229 0.000 -7.454) 7.457 4.493 ( 0.229 0.000 -7.454) 7.457 4.582 ( -1.256 0.000 -0.025) 1.257 4.582 ( 1.256 0.000 -0.025) 1.257 4.827 ( -0.277 0.000 -0.195) 0.339 4.827 ( 0.277 0.000 -0.195) 0.339 4.979 ( -2.204 0.000 9.151) 9.413 4.979 ( 2.204 0.000 9.151) 9.413 5.329 ( -0.536 0.000 -0.443) 0.695 5.329 ( 0.536 0.000 -0.443) 0.695 ======================= Grid point 84 (29/72) ======================= q-point: ( 0.00 0.10 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.423 ( 0.000 7.771 12.226) 14.486 0.541 ( 0.000 13.196 12.112) 17.912 0.981 ( 0.000 23.949 20.602) 31.591 1.475 ( 0.000 0.818 7.246) 7.292 1.537 ( 0.000 1.741 -10.668) 10.809 1.618 ( 0.000 1.124 -7.649) 7.731 1.832 ( 0.000 5.995 2.093) 6.350 1.951 ( 0.000 5.950 -0.749) 5.997 2.088 ( 0.000 1.400 -3.531) 3.799 2.184 ( 0.000 -0.654 9.546) 9.568 2.229 ( 0.000 -1.389 -1.470) 2.022 2.516 ( 0.000 -1.080 -2.960) 3.150 2.593 ( 0.000 -0.722 -1.617) 1.771 2.641 ( 0.000 -5.198 0.078) 5.199 2.661 ( 0.000 0.693 -3.213) 3.287 2.792 ( 0.000 -2.297 -4.736) 5.264 2.826 ( 0.000 0.517 4.186) 4.218 2.871 ( 0.000 -2.244 -0.589) 2.320 2.908 ( 0.000 -2.139 3.005) 3.689 2.964 ( 0.000 -0.537 -3.719) 3.758 3.015 ( 0.000 -0.402 2.260) 2.295 3.265 ( 0.000 5.211 -3.723) 6.404 3.348 ( 0.000 -4.987 3.582) 6.140 3.548 ( 0.000 -6.003 -0.434) 6.019 3.992 ( 0.000 1.188 1.094) 1.615 4.179 ( 0.000 0.283 1.782) 1.804 4.351 ( 0.000 -3.194 -6.114) 6.898 4.394 ( 0.000 -5.571 -3.114) 6.382 4.568 ( 0.000 4.612 0.828) 4.686 4.705 ( 0.000 1.562 -1.200) 1.970 4.801 ( 0.000 3.737 -2.315) 4.396 4.842 ( 0.000 -1.150 0.067) 1.152 5.008 ( 0.000 7.204 1.081) 7.285 5.088 ( 0.000 -1.382 -1.081) 1.754 5.218 ( 0.000 -2.749 4.517) 5.288 5.378 ( 0.000 -4.395 1.599) 4.677 ======================= Grid point 85 (30/72) ======================= q-point: ( 0.17 0.10 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.556 ( 11.566 5.829 9.038) 15.794 0.646 ( 10.012 9.671 10.265) 17.296 1.123 ( 12.395 20.070 15.331) 28.133 1.427 ( -4.507 0.754 8.521) 9.669 1.498 ( -4.066 0.712 -8.813) 9.732 1.592 ( -1.547 4.869 -5.532) 7.530 1.780 ( -4.019 4.758 0.546) 6.252 1.940 ( -1.183 6.173 -1.239) 6.406 2.007 ( -9.081 -0.752 7.175) 11.598 2.185 ( 4.282 0.335 -5.630) 7.081 2.295 ( -0.019 -1.610 1.146) 1.977 2.478 ( -0.998 -0.929 -2.109) 2.511 2.578 ( -2.836 -1.461 -2.404) 3.995 2.637 ( 0.235 -2.794 -0.915) 2.949 2.646 ( 1.575 0.075 -0.968) 1.850 2.777 ( 0.215 -2.210 -2.235) 3.151 2.827 ( -0.268 0.895 0.448) 1.036 2.859 ( 0.547 0.260 0.431) 0.743 2.886 ( -1.165 -3.540 5.929) 7.003 2.991 ( -1.557 -0.505 1.672) 2.340 3.117 ( 5.332 -0.932 -5.715) 7.872 3.163 ( -6.197 4.740 -1.008) 7.867 3.390 ( 1.298 -3.955 -0.070) 4.163 3.475 ( -3.800 -4.055 0.931) 5.635 4.093 ( 6.600 -4.017 -3.245) 8.380 4.201 ( 2.156 -0.494 1.561) 2.708 4.378 ( 2.247 -3.864 -5.962) 7.451 4.400 ( 0.593 -5.331 -3.197) 6.245 4.576 ( 0.799 4.156 0.764) 4.301 4.693 ( -1.318 2.183 -2.308) 3.439 4.797 ( 0.194 0.790 1.188) 1.439 4.856 ( 0.824 1.027 -0.410) 1.378 5.015 ( 0.567 6.902 1.541) 7.095 5.099 ( 0.282 0.127 0.109) 0.328 5.241 ( 1.997 -2.538 2.847) 4.305 5.310 ( -4.083 -2.015 3.779) 5.917 ======================= Grid point 86 (31/72) ======================= q-point: ( 0.33 0.10 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.805 ( 12.650 4.191 6.106) 14.659 0.887 ( 13.275 4.189 8.660) 16.395 1.248 ( -5.717 7.229 6.461) 11.256 1.375 ( -2.154 1.951 -1.942) 3.496 1.492 ( 7.681 8.055 9.518) 14.644 1.522 ( -3.203 5.939 -0.305) 6.754 1.747 ( 0.672 2.182 -4.349) 4.912 1.834 ( -6.516 1.404 4.342) 7.955 1.903 ( -2.570 6.466 -2.809) 7.504 2.111 ( -9.821 0.309 0.459) 9.836 2.355 ( 5.522 -1.333 -4.351) 7.155 2.489 ( -0.608 -3.170 -2.487) 4.075 2.545 ( 1.019 -1.111 -0.551) 1.605 2.642 ( -0.416 -1.723 -0.504) 1.842 2.706 ( 3.475 0.628 -1.798) 3.963 2.785 ( -0.148 -1.303 -2.698) 2.999 2.813 ( -0.382 -0.362 1.528) 1.616 2.860 ( -0.698 1.488 4.876) 5.146 2.873 ( -0.307 -3.179 2.686) 4.172 2.945 ( -2.683 0.566 2.035) 3.415 3.052 ( -2.807 2.093 -2.622) 4.374 3.139 ( -3.348 2.498 -0.832) 4.259 3.407 ( 1.585 -4.532 -3.576) 5.987 3.449 ( -0.240 -4.007 -1.903) 4.442 4.195 ( 3.944 -4.323 -3.798) 6.976 4.245 ( 1.624 -2.760 -0.162) 3.206 4.413 ( 0.956 -5.681 -5.630) 8.055 4.418 ( 1.148 -4.570 -3.676) 5.976 4.596 ( 1.156 3.251 0.369) 3.470 4.658 ( -1.993 2.351 -2.004) 3.676 4.813 ( 1.314 0.102 3.310) 3.563 4.861 ( -0.438 1.475 0.989) 1.829 5.026 ( 0.582 6.280 2.783) 6.894 5.073 ( -2.235 3.966 4.389) 6.324 5.276 ( 1.704 -2.355 -0.065) 2.907 5.294 ( 1.267 -2.318 1.123) 2.870 ======================= Grid point 87 (32/72) ======================= q-point: (-0.50 0.10 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.015 ( -6.841 1.951 7.399) 10.264 1.015 ( 6.841 1.951 7.399) 10.264 1.213 ( -9.468 5.499 4.028) 11.666 1.213 ( 9.468 5.499 4.028) 11.666 1.549 ( -4.797 3.694 1.198) 6.172 1.549 ( 4.797 3.694 1.198) 6.172 1.802 ( -3.717 2.858 -3.363) 5.770 1.802 ( 3.717 2.858 -3.363) 5.770 1.907 ( -8.153 5.731 2.753) 10.339 1.907 ( 8.153 5.731 2.753) 10.339 2.444 ( -3.444 -2.803 -3.580) 5.703 2.444 ( 3.444 -2.803 -3.580) 5.703 2.599 ( -3.379 -1.616 0.608) 3.794 2.599 ( 3.379 -1.616 0.608) 3.794 2.763 ( -2.054 1.103 -2.465) 3.393 2.763 ( 2.054 1.103 -2.465) 3.393 2.831 ( -1.908 -1.867 1.809) 3.224 2.831 ( 1.908 -1.867 1.809) 3.224 2.891 ( -2.596 0.277 3.301) 4.208 2.891 ( 2.596 0.277 3.301) 4.208 3.063 ( -3.214 2.048 -0.887) 3.913 3.063 ( 3.214 2.048 -0.887) 3.913 3.437 ( -1.121 -4.053 -3.989) 5.796 3.437 ( 1.121 -4.053 -3.989) 5.796 4.249 ( -1.349 -3.664 -2.276) 4.520 4.249 ( 1.349 -3.664 -2.276) 4.520 4.426 ( -0.289 -5.412 -4.707) 7.178 4.426 ( 0.289 -5.412 -4.707) 7.178 4.622 ( -1.597 2.603 -0.593) 3.111 4.622 ( 1.597 2.603 -0.593) 3.111 4.842 ( -1.395 0.787 2.860) 3.278 4.842 ( 1.395 0.787 2.860) 3.278 5.040 ( -1.026 5.570 4.286) 7.103 5.040 ( 1.026 5.570 4.286) 7.103 5.303 ( -0.599 -2.354 -0.571) 2.495 5.303 ( 0.599 -2.354 -0.571) 2.495 ======================= Grid point 91 (33/72) ======================= q-point: ( 0.00 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.699 ( 0.000 17.134 -2.147) 17.268 0.838 ( 0.000 16.030 6.204) 17.188 1.432 ( 0.000 15.846 18.665) 24.485 1.541 ( 0.000 10.961 2.528) 11.248 1.569 ( 0.000 1.275 -12.682) 12.746 1.654 ( 0.000 2.606 -6.429) 6.937 1.979 ( 0.000 8.415 2.279) 8.718 2.086 ( 0.000 4.563 -0.858) 4.643 2.117 ( 0.000 2.723 3.187) 4.192 2.165 ( 0.000 -1.269 7.923) 8.024 2.202 ( 0.000 -0.667 -2.374) 2.465 2.474 ( 0.000 -2.702 -2.073) 3.406 2.566 ( 0.000 -2.568 -1.613) 3.033 2.602 ( 0.000 1.783 -2.090) 2.748 2.668 ( 0.000 -0.244 -4.076) 4.084 2.738 ( 0.000 -2.821 -4.651) 5.439 2.783 ( 0.000 -5.212 3.816) 6.460 2.834 ( 0.000 0.113 0.858) 0.865 2.916 ( 0.000 1.112 0.214) 1.133 2.960 ( 0.000 0.420 -3.315) 3.342 3.015 ( 0.000 0.628 3.609) 3.663 3.225 ( 0.000 -6.999 2.602) 7.467 3.331 ( 0.000 0.290 -2.973) 2.987 3.426 ( 0.000 -5.072 -2.259) 5.553 4.018 ( 0.000 1.247 1.010) 1.605 4.189 ( 0.000 0.563 1.298) 1.415 4.232 ( 0.000 -7.252 -0.306) 7.258 4.297 ( 0.000 -4.747 -1.844) 5.093 4.655 ( 0.000 3.407 -0.118) 3.409 4.717 ( 0.000 0.905 -1.015) 1.360 4.809 ( 0.000 -2.046 1.092) 2.319 4.856 ( 0.000 0.505 -2.479) 2.530 5.053 ( 0.000 -2.015 -0.058) 2.016 5.130 ( 0.000 4.594 -1.285) 4.770 5.169 ( 0.000 -1.414 4.619) 4.831 5.318 ( 0.000 -1.536 0.761) 1.714 ======================= Grid point 92 (34/72) ======================= q-point: ( 0.17 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.755 ( 5.810 13.253 1.291) 14.528 0.901 ( 6.027 14.910 4.954) 16.828 1.447 ( -2.068 3.018 6.855) 7.770 1.514 ( -3.239 7.121 -6.850) 10.398 1.578 ( 5.010 16.910 9.184) 19.884 1.683 ( 2.734 3.739 -7.262) 8.613 1.885 ( -8.607 4.585 2.641) 10.104 1.998 ( -7.061 0.532 6.022) 9.295 2.090 ( -1.151 8.091 -2.608) 8.579 2.188 ( 0.950 -0.056 -1.868) 2.096 2.260 ( 2.669 -1.637 3.604) 4.774 2.449 ( -1.621 -1.505 -2.405) 3.268 2.572 ( -2.548 0.650 -2.123) 3.379 2.584 ( -0.326 -1.877 -1.923) 2.707 2.637 ( 1.556 -0.832 -0.426) 1.815 2.748 ( 0.536 -1.290 -3.133) 3.430 2.795 ( 1.725 -3.611 2.312) 4.621 2.833 ( -0.279 -1.018 0.775) 1.310 2.905 ( 0.202 2.386 -0.206) 2.404 2.986 ( -1.044 0.389 1.568) 1.924 3.086 ( 4.650 -1.723 -3.165) 5.883 3.199 ( -2.087 -2.045 -0.635) 2.990 3.317 ( -1.213 -2.823 -1.908) 3.617 3.374 ( -3.599 -5.068 0.548) 6.240 4.053 ( 3.006 -0.565 -0.474) 3.095 4.196 ( 0.564 -1.062 0.740) 1.412 4.259 ( 2.226 -5.879 -0.148) 6.288 4.305 ( 0.685 -4.998 -1.751) 5.340 4.654 ( -0.205 3.034 -0.302) 3.056 4.703 ( -1.390 0.028 -1.632) 2.144 4.805 ( 0.199 -0.550 1.660) 1.760 4.863 ( 0.315 -0.920 0.556) 1.120 5.088 ( 3.003 -0.845 -0.662) 3.189 5.136 ( 0.660 4.459 -1.356) 4.707 5.195 ( 2.334 -1.413 3.201) 4.206 5.287 ( -2.531 0.011 1.356) 2.871 ======================= Grid point 93 (35/72) ======================= q-point: ( 0.33 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( 9.842 7.368 4.098) 12.960 1.040 ( 6.961 10.288 5.849) 13.730 1.359 ( -5.155 4.957 3.155) 7.816 1.448 ( -3.148 4.847 -4.719) 7.461 1.651 ( -6.680 5.892 3.139) 9.444 1.716 ( 1.005 9.814 7.480) 12.381 1.776 ( 2.798 3.329 -3.630) 5.665 1.895 ( -0.495 4.763 0.899) 4.872 2.054 ( -2.469 7.871 -3.884) 9.118 2.141 ( -4.435 3.277 0.222) 5.519 2.327 ( 3.614 -1.476 1.193) 4.082 2.424 ( -1.458 -2.509 -1.616) 3.321 2.528 ( 0.079 -0.392 0.412) 0.574 2.599 ( -0.017 -2.033 -0.295) 2.054 2.699 ( 3.667 -1.136 -1.390) 4.083 2.757 ( 0.276 -1.173 -3.105) 3.330 2.819 ( -0.442 -0.374 2.013) 2.094 2.834 ( 1.903 -0.559 0.532) 2.053 2.899 ( -1.635 1.088 1.311) 2.361 2.961 ( -1.339 1.902 1.985) 3.058 3.068 ( -2.977 -0.583 -4.298) 5.261 3.164 ( -3.619 -0.186 -3.198) 4.833 3.310 ( 1.514 -4.550 -0.872) 4.874 3.344 ( -0.145 -6.141 0.759) 6.190 4.118 ( 3.294 -2.945 -2.088) 4.887 4.200 ( -0.429 -3.115 -0.938) 3.282 4.302 ( 1.856 -4.556 -0.135) 4.921 4.319 ( 0.631 -5.006 -1.259) 5.201 4.649 ( -0.128 1.856 -0.645) 1.969 4.673 ( -1.395 -0.186 -1.612) 2.139 4.821 ( 1.224 -0.169 3.473) 3.686 4.861 ( -0.516 -1.330 3.245) 3.545 5.135 ( 1.313 3.498 0.113) 3.738 5.156 ( 0.949 3.649 -0.745) 3.843 5.240 ( 1.569 -0.937 0.413) 1.874 5.252 ( -0.173 -0.574 0.853) 1.043 ======================= Grid point 94 (36/72) ======================= q-point: (-0.50 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.083 ( -4.880 4.867 6.242) 9.299 1.083 ( 4.880 4.867 6.242) 9.299 1.344 ( -5.596 7.675 1.044) 9.556 1.344 ( 5.596 7.675 1.044) 9.556 1.621 ( -4.647 2.611 2.369) 5.833 1.621 ( 4.647 2.611 2.369) 5.833 1.890 ( -4.405 5.889 -5.005) 8.896 1.890 ( 4.405 5.889 -5.005) 8.896 2.052 ( -3.808 8.527 1.312) 9.430 2.052 ( 3.808 8.527 1.312) 9.430 2.386 ( -2.395 -2.537 -0.191) 3.494 2.386 ( 2.395 -2.537 -0.191) 3.494 2.565 ( -2.866 -1.318 1.228) 3.386 2.565 ( 2.866 -1.318 1.228) 3.386 2.750 ( -1.238 -1.659 -2.429) 3.192 2.750 ( 1.238 -1.659 -2.429) 3.192 2.838 ( -2.324 1.153 -0.335) 2.616 2.838 ( 2.324 1.153 -0.335) 2.616 2.901 ( -3.647 0.811 2.707) 4.614 2.901 ( 3.647 0.811 2.707) 4.614 3.082 ( -3.617 -0.171 -2.816) 4.587 3.082 ( 3.617 -0.171 -2.816) 4.587 3.338 ( -0.828 -5.393 -0.926) 5.534 3.338 ( 0.828 -5.393 -0.926) 5.534 4.174 ( -2.253 -3.953 -2.280) 5.089 4.174 ( 2.253 -3.953 -2.280) 5.089 4.324 ( -0.325 -4.464 -0.561) 4.511 4.324 ( 0.325 -4.464 -0.561) 4.511 4.653 ( -0.602 0.597 -1.033) 1.337 4.653 ( 0.602 0.597 -1.033) 1.337 4.845 ( -1.115 -0.728 4.146) 4.355 4.845 ( 1.115 -0.728 4.146) 4.355 5.154 ( -0.778 5.026 0.660) 5.128 5.154 ( 0.778 5.026 0.660) 5.128 5.258 ( -0.413 -1.606 -0.698) 1.799 5.258 ( 0.413 -1.606 -0.698) 1.799 ======================= Grid point 98 (37/72) ======================= q-point: ( 0.00 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.033 ( 0.000 16.165 -6.481) 17.416 1.148 ( 0.000 15.251 2.167) 15.404 1.559 ( 0.000 4.849 11.751) 12.713 1.586 ( 0.000 0.492 -10.841) 10.852 1.699 ( 0.000 2.675 -7.664) 8.117 1.923 ( 0.000 17.197 5.890) 18.178 2.049 ( 0.000 -4.442 5.738) 7.256 2.098 ( 0.000 0.905 2.626) 2.777 2.139 ( 0.000 -3.315 -0.877) 3.429 2.190 ( 0.000 7.603 5.867) 9.604 2.280 ( 0.000 6.615 -2.727) 7.155 2.431 ( 0.000 -1.241 -0.728) 1.439 2.533 ( 0.000 -0.958 -1.202) 1.537 2.644 ( 0.000 -1.090 -3.528) 3.692 2.666 ( 0.000 3.405 -1.420) 3.689 2.682 ( 0.000 -4.647 2.487) 5.270 2.692 ( 0.000 -1.769 -3.743) 4.140 2.823 ( 0.000 -1.401 -3.047) 3.354 2.940 ( 0.000 1.366 2.053) 2.466 2.983 ( 0.000 1.662 -2.970) 3.403 3.040 ( 0.000 1.385 3.433) 3.701 3.096 ( 0.000 -5.123 3.867) 6.419 3.245 ( 0.000 -6.208 -4.604) 7.729 3.381 ( 0.000 -2.247 -0.273) 2.264 4.034 ( 0.000 0.188 1.126) 1.142 4.118 ( 0.000 -3.858 1.088) 4.009 4.191 ( 0.000 -0.532 0.229) 0.579 4.198 ( 0.000 -5.128 -0.444) 5.147 4.685 ( 0.000 -0.112 -1.473) 1.477 4.732 ( 0.000 0.120 -2.883) 2.885 4.770 ( 0.000 -1.665 1.776) 2.434 4.837 ( 0.000 -1.735 0.015) 1.735 5.031 ( 0.000 0.142 -0.049) 0.150 5.171 ( 0.000 -0.270 -3.348) 3.359 5.172 ( 0.000 1.550 5.419) 5.636 5.313 ( 0.000 0.539 1.750) 1.831 ======================= Grid point 99 (38/72) ======================= q-point: ( 0.17 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( 0.671 13.675 -1.984) 13.835 1.202 ( 4.008 15.285 1.449) 15.868 1.495 ( -3.233 2.132 -0.345) 3.888 1.602 ( -1.574 4.724 -1.940) 5.344 1.730 ( 3.285 1.242 -6.423) 7.320 1.885 ( -7.138 1.924 7.419) 10.474 1.966 ( -4.990 7.521 2.702) 9.422 2.028 ( -2.422 4.064 1.453) 4.949 2.164 ( 0.998 -1.778 2.326) 3.093 2.230 ( 2.220 6.174 1.076) 6.648 2.290 ( 1.209 5.845 0.025) 5.968 2.434 ( -0.414 -0.173 -0.725) 0.853 2.559 ( 1.337 -0.257 -2.093) 2.497 2.596 ( -3.264 0.588 -2.115) 3.934 2.630 ( -0.530 -0.028 0.948) 1.086 2.705 ( 1.262 -2.608 -2.216) 3.647 2.740 ( 3.374 -1.349 -1.412) 3.898 2.799 ( -0.563 -2.381 -0.423) 2.483 2.952 ( -0.696 2.375 -1.147) 2.728 3.006 ( -0.128 1.166 -0.739) 1.386 3.064 ( 2.846 -0.669 2.068) 3.581 3.114 ( 1.985 -4.849 2.277) 5.713 3.228 ( -1.731 -5.205 -2.974) 6.240 3.323 ( -4.791 -2.031 -0.427) 5.221 4.050 ( 1.396 0.027 0.572) 1.509 4.124 ( 0.386 -3.943 0.989) 4.083 4.198 ( 0.643 -3.997 0.029) 4.049 4.216 ( 1.750 -2.184 0.150) 2.803 4.679 ( -0.629 -0.178 -1.249) 1.410 4.708 ( -1.849 0.359 -2.347) 3.009 4.775 ( 0.382 -2.075 1.811) 2.780 4.832 ( -0.372 -2.004 1.128) 2.330 5.075 ( 3.920 0.106 -0.482) 3.951 5.183 ( 1.238 0.426 -2.940) 3.218 5.195 ( 1.955 1.190 4.224) 4.804 5.304 ( -0.841 1.168 1.483) 2.067 ======================= Grid point 100 (39/72) ======================= q-point: ( 0.33 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.085 ( 5.097 9.331 2.533) 10.930 1.252 ( -0.015 10.346 4.314) 11.209 1.468 ( 0.842 6.357 -2.110) 6.751 1.556 ( -2.103 5.673 -2.307) 6.475 1.689 ( -8.571 -1.760 4.780) 9.970 1.767 ( -5.806 1.521 1.692) 6.236 1.874 ( 2.515 1.245 -6.300) 6.897 2.052 ( -0.465 5.846 -2.261) 6.286 2.176 ( 1.809 5.595 0.284) 5.887 2.251 ( -0.231 8.045 0.753) 8.083 2.328 ( 2.349 3.122 2.453) 4.613 2.410 ( -1.771 0.572 1.079) 2.152 2.534 ( -0.400 1.216 0.577) 1.404 2.587 ( -0.237 1.037 -0.665) 1.255 2.665 ( 3.002 -2.483 -1.244) 4.090 2.723 ( 0.238 -2.326 -3.975) 4.612 2.791 ( 1.411 -1.735 1.962) 2.975 2.825 ( 3.696 -1.530 -1.347) 4.221 2.912 ( -3.227 1.027 -0.079) 3.387 3.005 ( 0.371 1.548 -1.381) 2.107 3.044 ( -4.207 -1.011 0.556) 4.362 3.136 ( -2.365 -2.294 -2.657) 4.233 3.211 ( 1.616 -5.331 2.181) 5.982 3.260 ( -0.990 -2.485 0.110) 2.677 4.078 ( 1.328 -1.152 -0.355) 1.793 4.123 ( -0.584 -3.684 -0.049) 3.730 4.221 ( 1.637 -4.046 0.724) 4.424 4.249 ( 1.112 -2.609 0.610) 2.901 4.664 ( -0.693 -0.047 -1.157) 1.350 4.674 ( -1.364 0.483 -1.768) 2.284 4.787 ( 0.886 -2.868 2.488) 3.899 4.823 ( -0.612 -2.481 2.449) 3.539 5.157 ( 3.920 0.496 -0.417) 3.973 5.212 ( 1.434 1.598 -1.141) 2.431 5.234 ( 1.652 0.625 1.380) 2.241 5.283 ( -1.238 1.995 0.562) 2.415 ======================= Grid point 101 (40/72) ======================= q-point: (-0.50 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.197 ( -5.153 6.599 4.943) 9.723 1.197 ( 5.153 6.599 4.943) 9.723 1.504 ( -3.297 7.768 -1.005) 8.498 1.504 ( 3.297 7.768 -1.005) 8.498 1.643 ( -4.705 0.313 2.769) 5.468 1.643 ( 4.705 0.313 2.769) 5.468 1.977 ( -5.777 1.535 -8.047) 10.024 1.977 ( 5.777 1.535 -8.047) 10.024 2.227 ( -2.205 8.645 0.743) 8.953 2.227 ( 2.205 8.645 0.743) 8.953 2.371 ( -2.073 1.571 2.661) 3.721 2.371 ( 2.073 1.571 2.661) 3.721 2.562 ( -2.237 1.108 1.381) 2.854 2.562 ( 2.237 1.108 1.381) 2.854 2.711 ( -1.430 -2.456 -3.622) 4.604 2.711 ( 1.430 -2.456 -3.622) 4.604 2.837 ( -3.290 -1.052 1.818) 3.903 2.837 ( 3.290 -1.052 1.818) 3.903 2.921 ( -5.415 0.558 -1.325) 5.603 2.921 ( 5.415 0.558 -1.325) 5.603 3.065 ( -3.710 -0.946 -1.528) 4.123 3.065 ( 3.710 -0.946 -1.528) 4.123 3.246 ( -1.190 -3.893 1.252) 4.258 3.246 ( 1.190 -3.893 1.252) 4.258 4.103 ( -1.281 -2.702 -0.658) 3.062 4.103 ( 1.281 -2.702 -0.658) 3.062 4.250 ( -0.952 -3.380 0.878) 3.620 4.250 ( 0.952 -3.380 0.878) 3.620 4.658 ( -0.223 0.221 -1.365) 1.401 4.658 ( 0.223 0.221 -1.365) 1.401 4.807 ( -1.009 -2.913 2.865) 4.208 4.807 ( 1.009 -2.913 2.865) 4.208 5.214 ( -1.620 1.393 0.527) 2.200 5.214 ( 1.620 1.393 0.527) 2.200 5.260 ( -1.163 1.396 -0.660) 1.933 5.260 ( 1.163 1.396 -0.660) 1.933 ======================= Grid point 105 (41/72) ======================= q-point: ( 0.00 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.312 ( 0.000 11.789 -6.496) 13.460 1.419 ( 0.000 11.441 -2.748) 11.766 1.588 ( 0.000 -0.133 -4.424) 4.426 1.668 ( 0.000 6.038 7.898) 9.942 1.734 ( 0.000 0.419 -5.209) 5.226 1.944 ( 0.000 -6.088 5.001) 7.879 2.005 ( 0.000 -2.700 4.478) 5.229 2.050 ( 0.000 -4.771 0.297) 4.780 2.225 ( 0.000 7.491 -0.620) 7.516 2.343 ( 0.000 -0.481 -1.662) 1.730 2.387 ( 0.000 10.027 5.166) 11.280 2.452 ( 0.000 2.951 -1.760) 3.436 2.520 ( 0.000 -0.257 -1.062) 1.093 2.606 ( 0.000 -2.091 -4.525) 4.985 2.628 ( 0.000 -0.114 0.868) 0.875 2.677 ( 0.000 0.384 -2.440) 2.470 2.722 ( 0.000 0.885 3.038) 3.165 2.771 ( 0.000 -4.095 -3.348) 5.289 2.970 ( 0.000 1.720 3.608) 3.997 3.006 ( 0.000 0.081 -0.241) 0.254 3.027 ( 0.000 0.808 -2.133) 2.281 3.101 ( 0.000 3.099 5.442) 6.263 3.138 ( 0.000 -4.564 -5.075) 6.825 3.301 ( 0.000 -5.539 1.538) 5.749 4.029 ( 0.000 -0.311 1.375) 1.409 4.076 ( 0.000 -1.633 -0.324) 1.665 4.116 ( 0.000 -2.044 1.175) 2.358 4.167 ( 0.000 -1.830 -0.591) 1.923 4.673 ( 0.000 -0.476 -1.955) 2.012 4.714 ( 0.000 -1.706 -3.310) 3.724 4.757 ( 0.000 0.444 1.337) 1.409 4.805 ( 0.000 -1.437 0.835) 1.663 5.052 ( 0.000 1.724 -0.978) 1.983 5.141 ( 0.000 -2.290 -3.248) 3.974 5.219 ( 0.000 2.955 5.403) 6.158 5.313 ( 0.000 -0.907 2.978) 3.113 ======================= Grid point 106 (42/72) ======================= q-point: ( 0.17 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.273 ( -2.021 11.015 -2.298) 11.432 1.484 ( 2.512 13.063 -0.717) 13.321 1.517 ( -2.220 -0.530 -3.936) 4.549 1.693 ( -1.391 3.885 2.653) 4.906 1.740 ( 0.369 -0.088 -3.894) 3.913 1.849 ( -5.202 -3.740 3.765) 7.432 1.943 ( -7.943 -2.474 0.661) 8.346 2.041 ( 0.610 -4.919 2.993) 5.791 2.254 ( 2.390 6.806 -0.926) 7.273 2.363 ( 1.966 2.232 -1.639) 3.397 2.419 ( 1.894 8.528 3.847) 9.545 2.449 ( -0.534 1.984 -1.654) 2.638 2.547 ( 2.584 -1.002 -0.638) 2.844 2.599 ( -1.076 0.042 -2.505) 2.727 2.626 ( -0.192 0.881 0.072) 0.905 2.671 ( 0.153 -0.652 -2.902) 2.978 2.736 ( 1.141 -1.184 1.420) 2.173 2.749 ( -0.765 -1.948 -1.688) 2.689 2.987 ( -1.038 0.309 0.046) 1.084 3.003 ( 0.753 -3.046 2.198) 3.831 3.034 ( 0.858 2.369 0.155) 2.525 3.099 ( 0.094 1.706 3.870) 4.230 3.147 ( 0.305 -3.021 -3.396) 4.555 3.256 ( -3.675 -4.577 0.357) 5.880 4.048 ( 1.458 -0.338 1.466) 2.095 4.083 ( 0.504 -0.433 -0.014) 0.665 4.120 ( 0.676 -2.780 1.108) 3.068 4.177 ( 0.880 -2.356 -0.466) 2.558 4.673 ( 0.009 -0.080 -1.603) 1.605 4.704 ( -1.015 -0.713 -2.488) 2.780 4.746 ( -0.936 -0.584 1.144) 1.590 4.790 ( -1.214 -2.089 1.055) 2.637 5.093 ( 3.754 1.546 -1.056) 4.195 5.167 ( 2.439 -1.622 -2.775) 4.034 5.234 ( 1.270 2.485 4.497) 5.293 5.312 ( -0.157 -0.598 2.508) 2.584 ======================= Grid point 107 (43/72) ======================= q-point: ( 0.33 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.267 ( 1.735 8.916 1.998) 9.300 1.414 ( -4.071 5.457 2.379) 7.212 1.590 ( 1.391 2.506 1.277) 3.138 1.623 ( -5.037 0.430 -0.645) 5.096 1.657 ( -2.851 2.160 -0.628) 3.631 1.807 ( -5.106 3.149 1.754) 6.250 1.863 ( 3.918 -1.748 -6.163) 7.510 2.022 ( -2.509 -4.929 -2.159) 5.937 2.306 ( 2.710 5.811 -1.453) 6.575 2.401 ( 1.093 3.392 -1.825) 4.004 2.411 ( -1.613 3.421 -0.727) 3.851 2.452 ( 0.106 4.931 2.401) 5.485 2.579 ( 0.162 2.939 1.239) 3.193 2.599 ( 1.369 -1.976 0.662) 2.493 2.628 ( 0.959 1.494 -1.774) 2.510 2.676 ( -0.162 -2.204 -3.201) 3.890 2.754 ( 1.955 -1.944 -1.287) 3.042 2.789 ( 3.726 -1.544 1.241) 4.220 2.932 ( -3.766 0.772 -0.224) 3.850 2.999 ( -3.070 -3.312 -0.842) 4.594 3.036 ( -0.206 1.641 2.361) 2.883 3.108 ( 0.768 -0.060 2.219) 2.349 3.138 ( -0.267 -2.192 0.223) 2.219 3.207 ( -1.198 -3.065 0.197) 3.297 4.070 ( 0.768 0.037 1.058) 1.308 4.087 ( -0.108 0.579 0.359) 0.690 4.149 ( 1.989 -3.340 0.971) 4.006 4.192 ( 0.300 -3.225 0.065) 3.240 4.672 ( -0.246 0.860 -1.084) 1.405 4.681 ( -1.092 0.326 -1.326) 1.749 4.734 ( -0.005 -2.207 1.132) 2.480 4.767 ( -1.111 -2.978 1.132) 3.374 5.176 ( 4.136 1.310 -0.562) 4.374 5.223 ( 2.847 -0.408 -1.417) 3.207 5.256 ( 0.644 1.515 2.413) 2.921 5.303 ( -0.865 -0.037 1.306) 1.567 ======================= Grid point 108 (44/72) ======================= q-point: (-0.50 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.333 ( -4.329 7.011 3.908) 9.120 1.333 ( 4.329 7.011 3.908) 9.120 1.553 ( -0.536 -2.808 2.134) 3.568 1.553 ( 0.536 -2.808 2.134) 3.568 1.719 ( -4.477 7.263 -1.613) 8.683 1.719 ( 4.477 7.263 -1.613) 8.683 1.950 ( -4.523 -3.569 -6.004) 8.321 1.950 ( 4.523 -3.569 -6.004) 8.321 2.358 ( -2.672 4.815 -2.201) 5.930 2.358 ( 2.672 4.815 -2.201) 5.930 2.435 ( -1.454 3.234 1.188) 3.740 2.435 ( 1.454 3.234 1.188) 3.740 2.596 ( -0.938 1.734 2.024) 2.825 2.596 ( 0.938 1.734 2.024) 2.825 2.660 ( -1.438 -2.232 -3.063) 4.053 2.660 ( 1.438 -2.232 -3.063) 4.053 2.819 ( -3.492 -0.023 1.494) 3.798 2.819 ( 3.492 -0.023 1.494) 3.798 2.905 ( -4.093 -2.063 -2.093) 5.038 2.905 ( 4.093 -2.063 -2.093) 5.038 3.070 ( -2.841 1.539 1.192) 3.444 3.070 ( 2.841 1.539 1.192) 3.444 3.177 ( -2.246 -3.330 1.963) 4.471 3.177 ( 2.246 -3.330 1.963) 4.471 4.081 ( -0.411 0.525 0.605) 0.900 4.081 ( 0.411 0.525 0.605) 0.900 4.183 ( -1.215 -3.494 0.611) 3.750 4.183 ( 1.215 -3.494 0.611) 3.750 4.668 ( -0.158 0.891 -0.968) 1.325 4.668 ( 0.158 0.891 -0.968) 1.325 4.746 ( -1.013 -3.018 1.224) 3.410 4.746 ( 1.013 -3.018 1.224) 3.410 5.239 ( -1.912 1.298 0.759) 2.433 5.239 ( 1.912 1.298 0.759) 2.433 5.276 ( -1.828 0.023 -0.168) 1.836 5.276 ( 1.828 0.023 -0.168) 1.836 ======================= Grid point 112 (45/72) ======================= q-point: ( 0.00 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.482 ( 0.000 -5.000 -6.005) 7.814 1.482 ( 0.000 5.000 -6.005) 7.814 1.660 ( 0.000 -6.394 -2.410) 6.834 1.660 ( 0.000 6.394 -2.410) 6.834 1.813 ( 0.000 -7.046 5.805) 9.129 1.813 ( 0.000 7.046 5.805) 9.129 1.984 ( 0.000 -1.313 2.410) 2.745 1.984 ( 0.000 1.313 2.410) 2.745 2.312 ( 0.000 -2.343 -0.831) 2.486 2.312 ( 0.000 2.343 -0.831) 2.486 2.481 ( 0.000 -0.460 -0.976) 1.079 2.481 ( 0.000 0.460 -0.976) 1.079 2.562 ( 0.000 -3.015 -2.324) 3.807 2.562 ( 0.000 3.015 -2.324) 3.807 2.677 ( 0.000 -4.574 -0.711) 4.629 2.677 ( 0.000 4.574 -0.711) 4.629 2.704 ( 0.000 -1.954 1.435) 2.424 2.704 ( 0.000 1.954 1.435) 2.424 3.002 ( 0.000 -1.068 3.400) 3.564 3.002 ( 0.000 1.068 3.400) 3.564 3.065 ( 0.000 -2.874 -4.345) 5.210 3.065 ( 0.000 2.874 -4.345) 5.210 3.186 ( 0.000 -5.529 2.693) 6.150 3.186 ( 0.000 5.529 2.693) 6.150 4.037 ( 0.000 -1.346 1.015) 1.686 4.037 ( 0.000 1.346 1.015) 1.686 4.127 ( 0.000 -1.922 -0.255) 1.939 4.127 ( 0.000 1.922 -0.255) 1.939 4.681 ( 0.000 -1.280 -2.650) 2.943 4.681 ( 0.000 1.280 -2.650) 2.943 4.778 ( 0.000 -1.369 0.922) 1.651 4.778 ( 0.000 1.369 0.922) 1.651 5.093 ( 0.000 -2.401 -2.101) 3.191 5.093 ( 0.000 2.401 -2.101) 3.191 5.277 ( 0.000 -2.631 4.265) 5.011 5.277 ( 0.000 2.631 4.265) 5.011 ======================= Grid point 114 (46/72) ======================= q-point: ( 0.17 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.448 ( -2.555 -6.520 -2.361) 7.390 1.448 ( -2.555 6.520 -2.361) 7.390 1.695 ( 3.146 -6.972 -4.677) 8.966 1.695 ( 3.146 6.972 -4.677) 8.966 1.754 ( -6.352 -3.364 3.891) 8.173 1.754 ( -6.352 3.364 3.891) 8.173 1.952 ( -1.904 -3.245 3.137) 4.899 1.952 ( -1.904 3.245 3.137) 4.899 2.347 ( 2.692 -3.043 -1.782) 4.436 2.347 ( 2.692 3.043 -1.782) 4.436 2.480 ( -0.283 -0.864 -1.440) 1.703 2.480 ( -0.283 0.864 -1.440) 1.703 2.584 ( 1.754 -2.154 -1.093) 2.986 2.584 ( 1.754 2.154 -1.094) 2.986 2.671 ( -0.614 -2.414 -1.314) 2.817 2.671 ( -0.614 2.414 -1.314) 2.817 2.705 ( 0.557 -1.721 1.221) 2.183 2.705 ( 0.557 1.721 1.221) 2.183 2.981 ( -1.002 -0.661 2.548) 2.817 2.981 ( -1.002 0.661 2.548) 2.817 3.089 ( 0.535 -2.750 -0.761) 2.903 3.089 ( 0.535 2.750 -0.761) 2.903 3.162 ( -1.519 -4.361 0.795) 4.685 3.162 ( -1.519 4.361 0.795) 4.685 4.056 ( 1.690 -1.419 1.264) 2.543 4.056 ( 1.690 1.419 1.264) 2.543 4.128 ( 0.093 -2.310 -0.254) 2.326 4.128 ( 0.093 2.310 -0.254) 2.326 4.683 ( 0.181 -1.077 -2.229) 2.483 4.683 ( 0.181 1.077 -2.229) 2.483 4.756 ( -1.900 -1.322 1.037) 2.537 4.756 ( -1.900 1.322 1.037) 2.537 5.129 ( 3.322 -2.022 -1.909) 4.332 5.129 ( 3.322 2.022 -1.909) 4.332 5.283 ( 0.465 -2.227 3.660) 4.310 5.283 ( 0.465 2.227 3.660) 4.310 ======================= Grid point 116 (47/72) ======================= q-point: ( 0.33 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.416 ( -0.025 -5.349 1.472) 5.548 1.416 ( -0.025 5.349 1.472) 5.548 1.597 ( -8.358 -2.126 3.415) 9.276 1.597 ( -8.358 2.126 3.415) 9.276 1.771 ( 4.333 -5.722 -5.451) 9.013 1.771 ( 4.333 5.722 -5.451) 9.013 1.916 ( -2.292 -5.471 -0.054) 5.932 1.916 ( -2.292 5.471 -0.054) 5.932 2.397 ( 2.282 -3.258 -2.430) 4.661 2.397 ( 2.282 3.258 -2.430) 4.661 2.465 ( -1.213 -2.296 -1.991) 3.273 2.465 ( -1.213 2.296 -1.991) 3.273 2.608 ( 0.767 -1.156 0.554) 1.494 2.608 ( 0.767 1.156 0.554) 1.494 2.653 ( -1.249 -0.239 -0.092) 1.275 2.653 ( -1.249 0.239 -0.092) 1.275 2.751 ( 4.218 -2.194 -0.589) 4.791 2.751 ( 4.218 2.194 -0.589) 4.791 2.948 ( -3.478 -1.280 1.234) 3.906 2.948 ( -3.478 1.280 1.234) 3.906 3.079 ( 0.439 -2.387 1.959) 3.119 3.079 ( 0.439 2.387 1.959) 3.119 3.149 ( -0.800 -2.457 0.556) 2.643 3.149 ( -0.800 2.457 0.556) 2.643 4.091 ( 1.706 -2.130 1.162) 2.966 4.091 ( 1.706 2.130 1.162) 2.966 4.129 ( -0.182 -2.912 0.045) 2.918 4.129 ( -0.182 2.912 0.045) 2.918 4.687 ( 0.246 -0.366 -1.125) 1.209 4.687 ( 0.246 0.366 -1.125) 1.209 4.719 ( -1.594 -1.398 0.733) 2.243 4.719 ( -1.594 1.398 0.733) 2.243 5.203 ( 3.767 -1.369 -1.036) 4.140 5.203 ( 3.767 1.369 -1.036) 4.140 5.287 ( -0.283 -1.426 2.167) 2.610 5.287 ( -0.283 1.426 2.167) 2.610 ======================= Grid point 118 (48/72) ======================= q-point: (-0.50 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.463 ( -3.707 -5.695 3.168) 7.497 1.463 ( 0.954 -5.406 3.168) 6.338 1.463 ( -0.954 5.406 3.168) 6.338 1.463 ( 3.707 5.695 3.168) 7.497 1.854 ( -3.704 -5.984 -3.700) 7.951 1.854 ( 3.144 -5.903 -3.700) 7.643 1.854 ( -3.144 5.903 -3.700) 7.643 1.854 ( 3.704 5.984 -3.700) 7.951 2.436 ( -1.703 -2.871 -2.397) 4.109 2.436 ( 1.691 -2.869 -2.397) 4.103 2.436 ( -1.691 2.869 -2.397) 4.103 2.436 ( 1.703 2.871 -2.397) 4.109 2.627 ( -0.699 -1.517 0.810) 1.856 2.627 ( -0.139 -1.477 0.810) 1.691 2.627 ( 0.139 1.477 0.810) 1.691 2.627 ( 0.699 1.517 0.810) 1.856 2.852 ( -4.917 -2.563 -0.631) 5.581 2.852 ( -2.470 -1.431 -0.631) 2.924 2.852 ( 2.470 1.431 -0.631) 2.924 2.852 ( 4.917 2.563 -0.631) 5.581 3.115 ( -2.357 -2.846 2.218) 4.311 3.115 ( 2.354 -2.846 2.218) 4.308 3.115 ( -2.354 2.846 2.218) 4.308 3.115 ( 2.357 2.846 2.218) 4.311 4.118 ( -0.962 -2.884 0.596) 3.098 4.118 ( 0.958 -2.884 0.596) 3.097 4.118 ( -0.958 2.884 0.596) 3.097 4.118 ( 0.962 2.884 0.596) 3.098 4.696 ( -0.532 -1.942 -0.039) 2.014 4.696 ( 0.334 -1.931 -0.039) 1.960 4.696 ( -0.334 1.931 -0.039) 1.960 4.696 ( 0.532 1.942 -0.039) 2.014 5.264 ( -2.122 -1.098 0.442) 2.430 5.264 ( -0.333 -0.328 0.442) 0.643 5.264 ( 0.333 0.328 0.442) 0.643 5.264 ( 2.122 1.098 0.442) 2.430 ======================= Grid point 154 (49/72) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.770 ( 0.000 0.000 16.941) 16.941 0.886 ( 0.000 0.000 18.591) 18.591 1.044 ( 0.000 0.000 -0.436) 0.436 1.252 ( 0.000 0.000 -14.914) 14.914 1.401 ( 0.000 0.000 9.285) 9.285 1.788 ( 0.000 0.000 -18.012) 18.012 1.817 ( 0.000 0.000 2.585) 2.585 1.846 ( 0.000 0.000 16.008) 16.008 1.867 ( 0.000 0.000 -1.813) 1.813 2.144 ( 0.000 0.000 -9.983) 9.983 2.381 ( 0.000 0.000 7.053) 7.053 2.481 ( 0.000 0.000 -1.556) 1.556 2.596 ( 0.000 0.000 0.638) 0.638 2.633 ( 0.000 0.000 2.789) 2.789 2.687 ( 0.000 0.000 -4.920) 4.920 2.716 ( 0.000 0.000 -4.517) 4.517 2.811 ( 0.000 0.000 0.943) 0.943 2.877 ( 0.000 0.000 -4.263) 4.263 2.926 ( 0.000 0.000 4.192) 4.192 2.990 ( 0.000 0.000 -1.652) 1.652 3.078 ( 0.000 0.000 3.118) 3.118 3.141 ( 0.000 0.000 -2.270) 2.270 3.504 ( 0.000 0.000 4.627) 4.627 3.585 ( 0.000 0.000 -2.778) 2.778 4.034 ( 0.000 0.000 4.363) 4.363 4.180 ( 0.000 0.000 -9.024) 9.024 4.238 ( 0.000 0.000 3.713) 3.713 4.334 ( 0.000 0.000 -4.950) 4.950 4.540 ( 0.000 0.000 1.480) 1.480 4.575 ( 0.000 0.000 -1.655) 1.655 4.835 ( 0.000 0.000 0.332) 0.332 4.844 ( 0.000 0.000 -0.442) 0.442 5.010 ( 0.000 0.000 4.209) 4.209 5.072 ( 0.000 0.000 -1.772) 1.772 5.345 ( 0.000 0.000 4.052) 4.052 5.415 ( 0.000 0.000 -2.274) 2.274 ======================= Grid point 155 (50/72) ======================= q-point: ( 0.17 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.790 ( 3.866 0.000 14.523) 15.029 0.953 ( 6.429 0.000 16.649) 17.847 1.069 ( 1.702 0.000 -8.031) 8.210 1.284 ( 3.006 0.000 -13.407) 13.740 1.485 ( 8.676 0.000 15.802) 18.027 1.745 ( -6.380 0.000 10.190) 12.022 1.770 ( -4.505 0.000 3.066) 5.450 1.836 ( -3.074 0.000 -2.714) 4.101 1.923 ( 8.516 0.000 -12.312) 14.970 2.043 ( -9.101 0.000 -6.840) 11.385 2.337 ( -4.966 0.000 4.558) 6.740 2.455 ( -2.140 0.000 -4.327) 4.827 2.585 ( -0.415 0.000 2.425) 2.460 2.641 ( -1.841 0.000 -1.992) 2.712 2.652 ( 1.738 0.000 2.195) 2.800 2.720 ( 0.412 0.000 -3.853) 3.874 2.843 ( 2.899 0.000 2.304) 3.703 2.924 ( -0.139 0.000 3.842) 3.844 2.948 ( 3.692 0.000 -6.432) 7.416 2.981 ( -0.859 0.000 -1.373) 1.619 3.073 ( -0.516 0.000 2.079) 2.142 3.111 ( -2.462 0.000 -0.326) 2.483 3.467 ( -3.747 0.000 2.116) 4.303 3.506 ( -5.986 0.000 -1.136) 6.093 4.101 ( 4.939 0.000 1.522) 5.168 4.207 ( 2.487 0.000 -7.034) 7.461 4.276 ( 3.201 0.000 2.010) 3.780 4.357 ( 1.916 0.000 -4.346) 4.750 4.548 ( 0.769 0.000 1.293) 1.505 4.579 ( 0.319 0.000 -1.439) 1.474 4.832 ( -0.309 0.000 0.262) 0.405 4.839 ( -0.430 0.000 -0.399) 0.587 5.034 ( 2.232 0.000 4.324) 4.866 5.094 ( 2.013 0.000 -1.416) 2.461 5.338 ( -0.737 0.000 2.912) 3.004 5.378 ( -2.962 0.000 -0.468) 2.998 ======================= Grid point 156 (51/72) ======================= q-point: ( 0.33 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.943 ( 10.776 0.000 9.144) 14.133 1.115 ( 9.392 0.000 12.232) 15.422 1.133 ( 4.983 0.000 -7.594) 9.083 1.343 ( 1.669 0.000 -7.276) 7.465 1.563 ( -8.573 0.000 11.126) 14.046 1.663 ( 0.527 0.000 8.008) 8.025 1.670 ( -4.307 0.000 1.803) 4.669 1.754 ( -5.020 0.000 -4.564) 6.784 1.871 ( -1.791 0.000 2.612) 3.167 2.114 ( 9.355 0.000 -12.920) 15.952 2.209 ( -7.477 0.000 6.174) 9.696 2.392 ( -4.328 0.000 -8.409) 9.457 2.602 ( 2.020 0.000 2.691) 3.364 2.638 ( 0.936 0.000 -0.910) 1.306 2.691 ( 1.950 0.000 0.939) 2.164 2.727 ( 0.148 0.000 -2.276) 2.281 2.901 ( 2.344 0.000 2.915) 3.740 2.924 ( 0.215 0.000 2.725) 2.733 2.956 ( -2.263 0.000 -0.625) 2.348 2.959 ( -1.303 0.000 -0.496) 1.394 3.044 ( -1.568 0.000 2.166) 2.674 3.090 ( -0.294 0.000 -1.360) 1.391 3.373 ( -4.051 0.000 -1.359) 4.272 3.410 ( -4.043 0.000 -3.596) 5.411 4.188 ( 3.773 0.000 -0.009) 3.773 4.250 ( 1.184 0.000 -4.346) 4.504 4.341 ( 3.034 0.000 -0.487) 3.073 4.389 ( 0.927 0.000 -3.476) 3.598 4.566 ( 0.983 0.000 0.764) 1.245 4.584 ( 0.169 0.000 -0.838) 0.855 4.825 ( -0.303 0.000 0.085) 0.315 4.830 ( -0.501 0.000 -0.287) 0.577 5.085 ( 2.638 0.000 4.610) 5.312 5.131 ( 1.136 0.000 0.726) 1.348 5.317 ( -0.993 0.000 1.197) 1.555 5.335 ( -1.165 0.000 -0.081) 1.168 ======================= Grid point 157 (52/72) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.147 ( -7.302 0.000 4.219) 8.433 1.147 ( 7.302 0.000 4.219) 8.433 1.288 ( -7.156 0.000 5.326) 8.921 1.288 ( 7.156 0.000 5.326) 8.921 1.512 ( -7.086 0.000 -0.273) 7.091 1.512 ( 7.086 0.000 -0.273) 7.091 1.662 ( -3.421 0.000 -4.519) 5.668 1.662 ( 3.421 0.000 -4.519) 5.668 2.024 ( -10.459 0.000 11.170) 15.303 2.024 ( 10.459 0.000 11.170) 15.303 2.284 ( -6.886 0.000 -11.548) 13.446 2.284 ( 6.886 0.000 -11.548) 13.446 2.642 ( -1.240 0.000 1.120) 1.671 2.642 ( 1.240 0.000 1.120) 1.671 2.720 ( -0.943 0.000 -0.534) 1.083 2.720 ( 0.943 0.000 -0.534) 1.083 2.920 ( -0.654 0.000 1.451) 1.592 2.920 ( 0.654 0.000 1.451) 1.592 2.935 ( -0.993 0.000 1.012) 1.418 2.935 ( 0.993 0.000 1.012) 1.418 3.058 ( -2.440 0.000 2.370) 3.401 3.058 ( 2.440 0.000 2.370) 3.401 3.350 ( -1.563 0.000 -5.157) 5.389 3.350 ( 1.563 0.000 -5.157) 5.389 4.244 ( -1.748 0.000 -1.612) 2.378 4.244 ( 1.748 0.000 -1.612) 2.378 4.385 ( -1.315 0.000 -2.484) 2.810 4.385 ( 1.315 0.000 -2.484) 2.810 4.582 ( -0.485 0.000 -0.014) 0.486 4.582 ( 0.485 0.000 -0.014) 0.486 4.823 ( -0.112 0.000 -0.122) 0.166 4.823 ( 0.112 0.000 -0.122) 0.166 5.127 ( -1.426 0.000 3.915) 4.167 5.127 ( 1.426 0.000 3.915) 4.167 5.317 ( -0.757 0.000 -0.564) 0.944 5.317 ( 0.757 0.000 -0.564) 0.944 ======================= Grid point 161 (53/72) ======================= q-point: ( 0.00 0.10 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.784 ( 0.000 -3.488 16.532) 16.896 0.827 ( 0.000 5.488 12.315) 13.483 1.215 ( 0.000 9.871 -7.547) 12.425 1.257 ( 0.000 1.041 -13.647) 13.686 1.506 ( 0.000 11.017 15.273) 18.832 1.827 ( 0.000 -0.412 13.428) 13.435 1.860 ( 0.000 6.235 -13.296) 14.685 1.893 ( 0.000 5.827 4.824) 7.565 1.936 ( 0.000 6.894 -3.555) 7.757 2.134 ( 0.000 -0.921 -9.565) 9.609 2.360 ( 0.000 -2.137 6.539) 6.880 2.465 ( 0.000 -1.982 -2.841) 3.464 2.578 ( 0.000 -0.996 1.868) 2.117 2.637 ( 0.000 -0.211 1.366) 1.382 2.657 ( 0.000 -3.272 -0.922) 3.399 2.680 ( 0.000 -2.356 -4.282) 4.887 2.821 ( 0.000 1.096 -1.040) 1.511 2.865 ( 0.000 -0.517 -3.832) 3.866 2.917 ( 0.000 -1.309 2.853) 3.138 2.953 ( 0.000 -3.134 0.046) 3.134 3.087 ( 0.000 1.051 4.179) 4.309 3.182 ( 0.000 3.394 -4.224) 5.418 3.434 ( 0.000 -6.337 4.026) 7.508 3.510 ( 0.000 -6.768 -2.805) 7.326 4.043 ( 0.000 0.869 4.041) 4.133 4.177 ( 0.000 -0.361 -8.128) 8.136 4.235 ( 0.000 -0.269 3.297) 3.308 4.315 ( 0.000 -1.781 -3.924) 4.310 4.594 ( 0.000 4.314 1.661) 4.623 4.641 ( 0.000 4.373 -2.694) 5.137 4.824 ( 0.000 -0.433 1.380) 1.446 4.841 ( 0.000 -0.367 -0.276) 0.459 5.044 ( 0.000 3.051 1.727) 3.505 5.071 ( 0.000 0.061 -0.802) 0.804 5.312 ( 0.000 -2.903 3.879) 4.845 5.374 ( 0.000 -3.476 -1.658) 3.851 ======================= Grid point 162 (54/72) ======================= q-point: ( 0.17 0.10 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.820 ( 4.891 2.054 12.981) 14.023 0.909 ( 7.249 1.171 10.853) 13.104 1.186 ( -0.531 7.029 -7.369) 10.197 1.308 ( 3.371 2.632 -12.571) 13.279 1.588 ( 7.322 9.941 16.127) 20.310 1.758 ( -5.972 1.004 12.916) 14.265 1.825 ( -4.968 5.430 2.085) 7.649 1.884 ( -1.864 4.571 -4.565) 6.724 1.987 ( 5.531 5.980 -10.035) 12.925 2.042 ( -7.458 0.346 -6.058) 9.615 2.317 ( -4.764 -1.851 3.945) 6.456 2.430 ( -2.474 -2.473 -4.675) 5.839 2.570 ( -0.107 -0.954 2.531) 2.707 2.623 ( -0.423 -1.170 -1.349) 1.835 2.654 ( 0.866 -1.142 1.685) 2.212 2.706 ( 1.465 -1.307 -3.024) 3.605 2.838 ( 2.009 -0.132 1.790) 2.694 2.897 ( 0.723 -1.739 0.494) 1.947 2.946 ( 0.284 -2.297 -0.462) 2.360 2.954 ( 2.179 -0.503 -3.044) 3.777 3.080 ( -0.718 0.756 2.771) 2.961 3.141 ( -3.336 2.408 -1.991) 4.571 3.410 ( -2.641 -5.290 2.161) 6.295 3.462 ( -3.912 -4.408 -1.933) 6.202 4.083 ( 3.341 -1.006 2.502) 4.294 4.195 ( 1.439 -1.102 -6.831) 7.067 4.261 ( 2.409 -0.921 1.981) 3.252 4.330 ( 1.272 -2.295 -3.483) 4.361 4.600 ( 0.452 3.789 1.382) 4.059 4.637 ( -0.362 3.590 -2.129) 4.189 4.836 ( 1.036 0.600 1.262) 1.740 4.851 ( 0.875 1.080 -0.308) 1.423 5.060 ( 1.561 2.497 2.147) 3.644 5.093 ( 2.004 -0.033 -0.796) 2.156 5.307 ( -0.581 -2.696 2.808) 3.936 5.344 ( -2.455 -2.890 -0.365) 3.809 ======================= Grid point 163 (55/72) ======================= q-point: ( 0.33 0.10 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.977 ( 10.353 3.296 8.629) 13.875 1.085 ( 9.932 0.764 5.504) 11.380 1.225 ( 4.289 5.686 -2.012) 7.401 1.361 ( 0.398 1.644 -5.561) 5.812 1.601 ( -6.239 3.400 8.474) 11.059 1.693 ( -4.154 3.501 4.032) 6.765 1.723 ( -4.654 4.569 2.887) 7.132 1.798 ( -7.088 3.004 -6.521) 10.089 1.912 ( 2.573 5.046 6.138) 8.352 2.145 ( 6.880 2.937 -8.757) 11.517 2.206 ( -5.283 0.135 3.759) 6.485 2.372 ( -3.551 -1.723 -7.759) 8.705 2.591 ( 2.078 -0.945 2.887) 3.681 2.633 ( 1.041 -0.517 -0.742) 1.379 2.685 ( 1.879 -0.925 0.302) 2.116 2.723 ( 0.286 -0.643 -2.651) 2.743 2.868 ( 0.748 -2.175 3.383) 4.090 2.908 ( 0.023 -2.610 0.956) 2.779 2.947 ( 0.644 0.225 0.569) 0.888 2.959 ( -1.967 0.189 -0.531) 2.046 3.048 ( -1.867 0.226 2.194) 2.890 3.101 ( -1.024 0.712 -1.989) 2.347 3.346 ( -2.650 -2.733 -0.640) 3.861 3.389 ( -3.351 -2.154 -3.322) 5.187 4.151 ( 3.215 -2.914 0.525) 4.371 4.215 ( 0.229 -2.908 -4.047) 4.989 4.313 ( 2.489 -1.803 -0.391) 3.099 4.352 ( 0.651 -2.866 -2.820) 4.073 4.609 ( 0.491 2.855 0.773) 2.998 4.628 ( -0.494 2.588 -1.002) 2.818 4.857 ( 0.953 2.562 0.905) 2.879 4.867 ( 0.553 3.101 -0.141) 3.153 5.099 ( 2.197 1.582 3.144) 4.149 5.134 ( 1.549 0.443 0.463) 1.676 5.287 ( -1.047 -2.531 1.166) 2.977 5.307 ( -1.137 -2.507 -0.198) 2.760 ======================= Grid point 164 (56/72) ======================= q-point: (-0.50 0.10 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.173 ( -6.675 2.701 5.132) 8.842 1.173 ( 6.675 2.701 5.132) 8.842 1.305 ( -4.112 1.707 3.607) 5.730 1.305 ( 4.112 1.707 3.607) 5.730 1.564 ( -5.075 4.825 0.264) 7.008 1.564 ( 5.075 4.825 0.264) 7.008 1.686 ( -4.119 2.116 -5.165) 6.937 1.686 ( 4.119 2.116 -5.165) 6.937 2.057 ( -8.223 3.389 10.018) 13.396 2.057 ( 8.223 3.389 10.018) 13.396 2.286 ( -5.486 0.424 -10.010) 11.423 2.286 ( 5.486 0.424 -10.010) 11.423 2.633 ( -1.470 -0.845 1.626) 2.349 2.633 ( 1.470 -0.845 1.626) 2.349 2.716 ( -1.057 -0.605 -1.682) 2.076 2.716 ( 1.057 -0.605 -1.682) 2.076 2.886 ( -1.471 -2.560 2.880) 4.124 2.886 ( 1.471 -2.560 2.880) 4.124 2.942 ( -0.751 0.431 -0.340) 0.931 2.942 ( 0.751 0.431 -0.340) 0.931 3.061 ( -2.606 0.124 1.738) 3.135 3.061 ( 2.606 0.124 1.738) 3.135 3.337 ( -1.582 -1.456 -4.066) 4.599 3.337 ( 1.582 -1.456 -4.066) 4.599 4.200 ( -1.712 -3.596 -1.565) 4.280 4.200 ( 1.712 -3.596 -1.565) 4.280 4.349 ( -1.017 -2.629 -1.939) 3.421 4.349 ( 1.017 -2.629 -1.939) 3.421 4.619 ( -0.472 2.402 0.008) 2.448 4.619 ( 0.472 2.402 0.008) 2.448 4.870 ( -0.265 3.607 0.339) 3.633 4.870 ( 0.265 3.607 0.339) 3.633 5.136 ( -1.240 1.164 3.165) 3.593 5.136 ( 1.240 1.164 3.165) 3.593 5.287 ( -0.856 -2.655 -0.740) 2.886 5.287 ( 0.856 -2.655 -0.740) 2.886 ======================= Grid point 168 (57/72) ======================= q-point: ( 0.00 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.816 ( 0.000 6.500 10.690) 12.511 0.966 ( 0.000 8.143 2.033) 8.393 1.313 ( 0.000 4.954 -7.337) 8.853 1.382 ( 0.000 7.885 -9.529) 12.369 1.773 ( 0.000 9.763 10.333) 14.215 1.836 ( 0.000 5.999 16.903) 17.936 1.977 ( 0.000 4.134 -7.767) 8.798 2.039 ( 0.000 8.146 3.142) 8.731 2.106 ( 0.000 8.448 -3.874) 9.294 2.129 ( 0.000 1.819 -7.512) 7.729 2.305 ( 0.000 -2.900 5.286) 6.029 2.407 ( 0.000 -2.915 -4.096) 5.028 2.577 ( 0.000 0.905 1.431) 1.693 2.588 ( 0.000 -3.041 2.164) 3.732 2.615 ( 0.000 -1.886 -0.842) 2.065 2.642 ( 0.000 -1.466 -3.902) 4.169 2.829 ( 0.000 -2.100 0.904) 2.286 2.857 ( 0.000 -2.414 -0.245) 2.426 2.885 ( 0.000 0.339 -1.660) 1.694 2.899 ( 0.000 -0.550 -1.167) 1.290 3.116 ( 0.000 1.419 5.494) 5.674 3.238 ( 0.000 0.832 -5.365) 5.429 3.293 ( 0.000 -7.054 3.451) 7.853 3.366 ( 0.000 -6.087 -3.195) 6.875 4.060 ( 0.000 0.649 3.136) 3.202 4.156 ( 0.000 -1.945 -5.264) 5.612 4.226 ( 0.000 -0.783 1.988) 2.137 4.267 ( 0.000 -3.107 -1.528) 3.463 4.657 ( 0.000 1.394 0.435) 1.461 4.680 ( 0.000 -0.075 -1.709) 1.711 4.832 ( 0.000 -0.530 0.761) 0.927 4.837 ( 0.000 1.030 0.096) 1.034 5.069 ( 0.000 -0.590 1.336) 1.460 5.101 ( 0.000 1.861 -1.444) 2.356 5.264 ( 0.000 -1.064 3.699) 3.849 5.317 ( 0.000 -1.367 -1.124) 1.770 ======================= Grid point 169 (58/72) ======================= q-point: ( 0.17 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.887 ( 6.884 6.018 9.731) 13.353 1.018 ( 5.322 8.148 2.269) 9.993 1.309 ( 0.127 5.953 -5.414) 8.047 1.393 ( 1.281 5.972 -9.301) 11.127 1.749 ( -3.947 1.891 10.240) 11.137 1.860 ( 2.714 12.151 12.029) 17.312 1.955 ( -5.801 6.263 0.917) 8.586 1.964 ( -4.621 1.700 -5.513) 7.392 2.065 ( -4.349 4.964 -1.105) 6.692 2.150 ( 3.436 7.584 -4.047) 9.258 2.280 ( -2.646 -0.951 1.674) 3.272 2.374 ( -2.047 -2.112 -4.793) 5.624 2.556 ( -0.662 -0.737 1.768) 2.027 2.598 ( 0.575 -1.439 0.503) 1.629 2.617 ( 1.560 -1.359 0.018) 2.068 2.670 ( 1.522 -2.262 -3.267) 4.255 2.829 ( 0.298 -1.798 2.046) 2.740 2.856 ( -0.248 -3.074 0.471) 3.119 2.910 ( 2.277 -0.069 0.232) 2.290 2.952 ( 3.007 0.575 -3.463) 4.623 3.100 ( -1.458 0.967 3.522) 3.933 3.182 ( -4.518 1.061 -2.570) 5.305 3.292 ( -0.601 -5.933 1.468) 6.141 3.352 ( -1.232 -5.759 -2.532) 6.411 4.074 ( 1.274 -0.021 2.688) 2.975 4.163 ( 0.202 -2.219 -4.630) 5.138 4.245 ( 1.835 -0.993 1.011) 2.319 4.275 ( 0.853 -3.200 -1.360) 3.579 4.651 ( -0.520 1.172 0.198) 1.297 4.667 ( -1.024 -0.188 -1.279) 1.649 4.849 ( 1.901 0.005 1.804) 2.620 4.870 ( 2.302 0.177 -0.174) 2.315 5.091 ( 2.216 -0.237 0.760) 2.354 5.111 ( 1.083 1.954 -0.993) 2.445 5.264 ( -0.107 -0.833 2.671) 2.800 5.299 ( -1.660 -0.838 -0.473) 1.919 ======================= Grid point 170 (59/72) ======================= q-point: ( 0.33 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.060 ( 10.052 5.129 8.259) 13.984 1.165 ( 9.008 7.043 2.485) 11.702 1.339 ( 2.855 5.547 -2.209) 6.618 1.409 ( -1.588 3.662 -2.785) 4.867 1.667 ( -1.922 2.791 3.036) 4.550 1.773 ( -9.109 3.858 4.323) 10.796 1.807 ( -9.934 1.876 -3.606) 10.733 1.862 ( -5.426 4.678 -4.599) 8.514 2.069 ( 4.447 9.782 7.633) 13.181 2.199 ( -0.656 2.638 4.413) 5.183 2.257 ( 2.249 4.971 -6.048) 8.145 2.343 ( -1.403 -0.448 -5.903) 6.084 2.570 ( 1.905 -1.125 3.173) 3.868 2.617 ( 0.871 -1.164 0.769) 1.645 2.657 ( 2.231 -1.355 -1.537) 3.029 2.694 ( 0.765 -2.259 -3.079) 3.894 2.833 ( 0.140 -1.656 1.628) 2.326 2.853 ( 0.058 -2.676 0.266) 2.690 2.957 ( 1.326 0.398 0.900) 1.651 2.962 ( -1.252 0.404 -0.594) 1.444 3.056 ( -2.551 0.755 2.219) 3.465 3.110 ( -2.400 0.247 -1.412) 2.795 3.278 ( -0.206 -3.696 -0.279) 3.712 3.323 ( -1.676 -4.393 -2.662) 5.403 4.103 ( 1.542 -1.653 1.047) 2.491 4.156 ( -0.890 -2.860 -3.062) 4.283 4.285 ( 1.778 -1.324 -0.383) 2.249 4.295 ( 0.943 -2.849 -0.975) 3.155 4.643 ( -0.249 0.488 0.052) 0.550 4.650 ( -0.596 -0.135 -0.612) 0.864 4.889 ( 1.825 -0.192 2.205) 2.868 4.906 ( 1.136 -0.143 0.663) 1.323 5.141 ( 2.130 1.984 0.415) 2.940 5.149 ( 2.898 1.123 -0.203) 3.115 5.253 ( -1.312 -0.064 0.832) 1.555 5.265 ( -1.376 -0.931 0.015) 1.661 ======================= Grid point 171 (60/72) ======================= q-point: (-0.50 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.248 ( -7.012 4.660 7.269) 11.123 1.248 ( 7.012 4.660 7.269) 11.123 1.362 ( -2.365 4.329 -0.081) 4.933 1.362 ( 2.365 4.329 -0.081) 4.933 1.659 ( -1.758 3.435 1.302) 4.073 1.659 ( 1.758 3.435 1.302) 4.073 1.736 ( -5.910 3.156 -6.925) 9.635 1.736 ( 5.910 3.156 -6.925) 9.635 2.155 ( -3.440 6.216 7.021) 9.988 2.155 ( 3.440 6.216 7.021) 9.988 2.310 ( -2.210 2.169 -6.346) 7.061 2.310 ( 2.210 2.169 -6.346) 7.061 2.611 ( -1.621 -1.223 2.593) 3.294 2.611 ( 1.621 -1.223 2.593) 3.294 2.692 ( -1.053 -1.720 -2.801) 3.451 2.692 ( 1.053 -1.720 -2.801) 3.451 2.845 ( -1.022 -1.440 1.231) 2.152 2.845 ( 1.022 -1.440 1.231) 2.152 2.948 ( -1.183 0.078 -0.354) 1.237 2.948 ( 1.183 0.078 -0.354) 1.237 3.062 ( -2.426 0.077 1.936) 3.105 3.062 ( 2.426 0.077 1.936) 3.105 3.292 ( -1.375 -3.030 -2.660) 4.260 3.292 ( 1.375 -3.030 -2.660) 4.260 4.132 ( -1.395 -2.858 -1.160) 3.385 4.132 ( 1.395 -2.858 -1.160) 3.385 4.304 ( -0.171 -1.985 -0.789) 2.143 4.304 ( 0.171 -1.985 -0.789) 2.143 4.642 ( -0.197 0.011 -0.126) 0.235 4.642 ( 0.197 0.011 -0.126) 0.235 4.912 ( -0.468 -0.256 1.629) 1.714 4.912 ( 0.468 -0.256 1.629) 1.714 5.177 ( -0.932 2.810 1.192) 3.192 5.177 ( 0.932 2.810 1.192) 3.192 5.240 ( -0.910 -1.317 -0.802) 1.791 5.240 ( 0.910 -1.317 -0.802) 1.791 ======================= Grid point 175 (61/72) ======================= q-point: ( 0.00 0.30 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.004 ( 0.000 11.598 3.800) 12.205 1.135 ( 0.000 8.886 -5.279) 10.336 1.443 ( 0.000 7.573 -0.177) 7.575 1.532 ( 0.000 7.015 -6.529) 9.583 1.809 ( 0.000 0.851 10.036) 10.072 1.989 ( 0.000 -1.738 -6.620) 6.845 2.078 ( 0.000 9.788 7.917) 12.589 2.136 ( 0.000 0.498 1.468) 1.551 2.163 ( 0.000 -2.519 -0.879) 2.668 2.231 ( 0.000 6.625 -4.179) 7.832 2.324 ( 0.000 6.787 5.689) 8.855 2.404 ( 0.000 1.654 -1.565) 2.277 2.541 ( 0.000 -1.823 1.289) 2.233 2.570 ( 0.000 -2.389 -1.550) 2.848 2.626 ( 0.000 4.627 -2.009) 5.044 2.629 ( 0.000 0.374 -1.528) 1.573 2.743 ( 0.000 -5.022 2.592) 5.651 2.785 ( 0.000 -3.912 -1.184) 4.087 2.920 ( 0.000 2.209 -1.928) 2.932 2.930 ( 0.000 2.362 -2.144) 3.190 3.096 ( 0.000 -3.979 2.910) 4.929 3.162 ( 0.000 -6.062 -3.119) 6.817 3.214 ( 0.000 -0.234 5.803) 5.807 3.329 ( 0.000 -0.271 -4.317) 4.326 4.065 ( 0.000 -0.152 1.768) 1.775 4.108 ( 0.000 -2.548 -1.865) 3.157 4.198 ( 0.000 -2.091 0.315) 2.114 4.199 ( 0.000 -3.582 0.310) 3.595 4.657 ( 0.000 -0.829 -0.712) 1.092 4.669 ( 0.000 -0.734 -2.019) 2.148 4.811 ( 0.000 -1.573 1.734) 2.341 4.836 ( 0.000 -1.131 -0.462) 1.222 5.055 ( 0.000 -0.429 2.002) 2.048 5.106 ( 0.000 -0.763 -2.671) 2.778 5.278 ( 0.000 1.904 3.830) 4.277 5.327 ( 0.000 1.574 -0.679) 1.714 ======================= Grid point 176 (62/72) ======================= q-point: ( 0.17 0.30 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.053 ( 4.867 10.149 4.985) 12.310 1.192 ( 5.546 9.102 -5.079) 11.807 1.435 ( -0.503 6.785 0.648) 6.834 1.524 ( -0.464 6.672 -6.006) 8.989 1.772 ( -3.466 1.255 8.129) 8.926 1.945 ( -4.709 -1.830 -6.218) 8.012 2.014 ( -9.447 -0.529 3.329) 10.030 2.055 ( -4.429 3.371 1.112) 5.676 2.173 ( 1.924 5.176 2.812) 6.196 2.266 ( 2.393 4.903 -1.630) 5.694 2.328 ( 0.266 6.956 2.873) 7.531 2.398 ( -0.549 2.863 -2.486) 3.831 2.534 ( -0.087 -0.995 0.812) 1.287 2.570 ( 0.656 -1.866 -0.576) 2.060 2.623 ( 0.395 2.033 -1.226) 2.407 2.640 ( 0.631 0.009 -1.562) 1.685 2.761 ( 1.530 -3.870 1.496) 4.422 2.786 ( 0.229 -3.738 -0.719) 3.814 2.936 ( 1.990 1.915 0.201) 2.769 2.977 ( 2.100 1.670 -2.454) 3.636 3.095 ( -0.159 -1.906 2.545) 3.184 3.166 ( -0.232 -3.092 -2.529) 4.001 3.196 ( -1.188 -2.379 3.836) 4.667 3.280 ( -3.793 -1.866 -3.244) 5.328 4.075 ( 0.734 0.059 1.675) 1.830 4.115 ( 0.270 -2.287 -1.614) 2.813 4.207 ( 1.012 -3.552 0.482) 3.725 4.214 ( 1.579 -2.292 -0.217) 2.792 4.653 ( -0.446 -0.618 -0.757) 1.074 4.660 ( -0.792 -0.141 -1.458) 1.665 4.820 ( 0.853 -2.571 1.951) 3.338 4.846 ( 0.836 -2.322 -0.225) 2.478 5.087 ( 3.073 0.017 1.428) 3.389 5.128 ( 2.077 0.022 -2.197) 3.023 5.279 ( -0.022 1.823 3.023) 3.531 5.316 ( -1.028 1.822 -0.485) 2.147 ======================= Grid point 177 (63/72) ======================= q-point: ( 0.33 0.30 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.184 ( 8.098 7.386 6.871) 12.936 1.330 ( 7.803 8.930 -3.186) 12.279 1.432 ( -0.224 4.442 2.662) 5.183 1.514 ( -1.099 6.335 -2.586) 6.930 1.707 ( -1.704 1.285 0.778) 2.272 1.804 ( -9.769 -0.983 -0.784) 9.850 1.824 ( -7.435 0.602 1.485) 7.606 1.929 ( -7.376 1.168 -6.236) 9.729 2.230 ( 2.883 5.487 4.245) 7.512 2.291 ( -0.180 5.508 1.910) 5.833 2.343 ( 1.518 5.024 -1.558) 5.474 2.388 ( -0.564 3.818 -3.164) 4.990 2.558 ( 2.208 0.154 2.300) 3.192 2.590 ( 0.942 -1.647 0.708) 2.025 2.641 ( 1.098 -0.617 -1.340) 1.839 2.652 ( 0.520 -1.260 -1.811) 2.267 2.797 ( 1.506 -1.801 -0.313) 2.369 2.802 ( 2.160 -2.297 -0.624) 3.214 2.961 ( -1.554 0.225 2.210) 2.711 2.976 ( -0.371 0.707 -0.560) 0.975 3.077 ( -2.090 1.274 1.690) 2.975 3.114 ( -3.021 0.202 0.241) 3.037 3.209 ( 1.565 -3.466 -0.979) 3.927 3.237 ( -0.581 -3.724 -1.921) 4.230 4.086 ( 0.393 -0.213 0.961) 1.060 4.110 ( -0.687 -1.636 -1.032) 2.052 4.236 ( 1.630 -3.261 0.566) 3.689 4.248 ( 1.438 -2.598 -0.528) 3.016 4.641 ( -0.564 -0.137 -0.564) 0.809 4.645 ( -0.635 0.044 -0.833) 1.048 4.841 ( 1.105 -4.040 2.009) 4.645 4.860 ( 0.384 -3.888 0.478) 3.936 5.160 ( 3.992 0.844 0.668) 4.134 5.182 ( 3.188 1.385 -1.229) 3.687 5.271 ( -0.908 1.561 1.371) 2.268 5.287 ( -1.932 2.193 -0.182) 2.928 ======================= Grid point 178 (64/72) ======================= q-point: (-0.50 0.30 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.347 ( -7.548 5.277 7.925) 12.150 1.347 ( 7.548 5.277 7.925) 12.150 1.475 ( -4.779 6.800 -2.734) 8.749 1.475 ( 4.779 6.800 -2.734) 8.749 1.684 ( -0.905 -0.273 0.917) 1.317 1.684 ( 0.905 -0.273 0.917) 1.317 1.795 ( -5.192 2.012 -6.582) 8.622 1.795 ( 5.192 2.011 -6.582) 8.622 2.273 ( -1.510 4.894 3.231) 6.056 2.273 ( 1.510 4.894 3.231) 6.056 2.372 ( -1.169 4.066 -2.867) 5.110 2.372 ( 1.169 4.066 -2.867) 5.110 2.593 ( -0.882 -0.696 1.767) 2.094 2.593 ( 0.882 -0.696 1.767) 2.094 2.655 ( -0.290 -1.696 -1.408) 2.223 2.655 ( 0.290 -1.696 -1.408) 2.223 2.829 ( -0.918 -0.253 -1.070) 1.432 2.829 ( 0.918 -0.253 -1.070) 1.432 2.940 ( -1.763 -0.970 1.086) 2.287 2.940 ( 1.763 -0.970 1.086) 2.287 3.072 ( -1.582 1.087 1.935) 2.726 3.072 ( 1.582 1.087 1.935) 2.726 3.231 ( -0.507 -2.856 -1.944) 3.492 3.231 ( 0.507 -2.856 -1.944) 3.492 4.095 ( -0.660 -0.889 -0.111) 1.113 4.095 ( 0.660 -0.889 -0.111) 1.113 4.258 ( -0.431 -2.915 0.002) 2.947 4.258 ( 0.431 -2.915 0.002) 2.947 4.637 ( -0.143 -0.047 -0.518) 0.539 4.637 ( 0.143 -0.047 -0.518) 0.539 4.858 ( -0.538 -4.473 1.386) 4.714 4.858 ( 0.538 -4.473 1.386) 4.714 5.227 ( -1.684 1.966 0.536) 2.644 5.227 ( 1.684 1.966 0.536) 2.644 5.247 ( -1.260 1.496 -0.449) 2.007 5.247 ( 1.260 1.496 -0.449) 2.007 ======================= Grid point 182 (65/72) ======================= q-point: ( 0.00 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.232 ( 0.000 10.718 -0.237) 10.721 1.302 ( 0.000 7.478 -5.904) 9.528 1.571 ( 0.000 4.359 1.413) 4.582 1.624 ( 0.000 1.527 -3.531) 3.847 1.849 ( 0.000 3.442 6.681) 7.516 1.948 ( 0.000 -1.784 -2.670) 3.211 2.066 ( 0.000 -3.184 1.424) 3.488 2.081 ( 0.000 -4.377 0.272) 4.386 2.258 ( 0.000 6.212 3.852) 7.310 2.348 ( 0.000 3.924 -0.872) 4.020 2.410 ( 0.000 0.056 -0.122) 0.134 2.445 ( 0.000 3.240 -0.609) 3.297 2.505 ( 0.000 -2.412 0.521) 2.468 2.519 ( 0.000 -2.708 -2.032) 3.385 2.647 ( 0.000 -0.406 0.810) 0.906 2.692 ( 0.000 -2.030 -3.491) 4.039 2.702 ( 0.000 3.454 3.631) 5.011 2.761 ( 0.000 3.872 -0.665) 3.929 2.962 ( 0.000 2.140 -1.813) 2.805 2.972 ( 0.000 1.613 -2.425) 2.912 3.020 ( 0.000 -2.875 1.689) 3.335 3.064 ( 0.000 -3.622 -1.809) 4.049 3.228 ( 0.000 0.853 4.891) 4.965 3.300 ( 0.000 -2.574 -1.728) 3.101 4.059 ( 0.000 -0.265 1.093) 1.124 4.072 ( 0.000 -1.006 -0.191) 1.024 4.138 ( 0.000 -2.282 0.813) 2.422 4.153 ( 0.000 -2.222 -0.660) 2.318 4.638 ( 0.000 -0.902 -0.848) 1.238 4.650 ( 0.000 -1.174 -2.051) 2.363 4.786 ( 0.000 -0.613 1.244) 1.387 4.808 ( 0.000 -1.369 -0.584) 1.488 5.056 ( 0.000 0.448 1.071) 1.161 5.088 ( 0.000 -1.018 -1.819) 2.084 5.318 ( 0.000 1.897 3.272) 3.782 5.351 ( 0.000 0.567 0.262) 0.625 ======================= Grid point 183 (66/72) ======================= q-point: ( 0.17 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.257 ( 2.696 9.883 1.876) 10.414 1.357 ( 5.083 6.885 -6.662) 10.845 1.550 ( -1.692 4.026 2.683) 5.125 1.619 ( -0.248 2.127 -4.117) 4.641 1.807 ( -4.144 2.303 5.713) 7.424 1.908 ( -4.048 -1.406 -1.970) 4.716 1.966 ( -8.102 -2.550 3.006) 9.010 2.033 ( -5.041 -3.198 -2.648) 6.530 2.281 ( 1.813 5.032 3.324) 6.298 2.356 ( 0.801 3.610 -1.304) 3.921 2.416 ( 0.533 -0.212 0.639) 0.859 2.457 ( 0.468 3.986 -1.899) 4.440 2.521 ( 1.419 -1.916 -0.326) 2.407 2.524 ( 1.077 -1.707 -1.736) 2.662 2.638 ( -0.768 -0.802 0.527) 1.229 2.667 ( -1.255 0.410 -1.096) 1.716 2.719 ( 1.336 0.477 1.969) 2.427 2.767 ( 0.816 2.916 -0.703) 3.109 2.968 ( 1.029 1.184 0.136) 1.575 3.004 ( 0.434 0.291 -1.431) 1.524 3.052 ( 3.569 -1.196 1.166) 3.940 3.098 ( 2.843 -2.330 -1.383) 3.927 3.192 ( -3.017 0.335 3.330) 4.506 3.240 ( -5.147 -2.394 -1.507) 5.873 4.078 ( 1.286 0.146 1.015) 1.645 4.087 ( 0.967 -0.374 0.112) 1.043 4.143 ( 0.781 -2.709 0.981) 2.985 4.163 ( 1.067 -2.633 -0.840) 2.962 4.643 ( 0.415 -0.419 -0.773) 0.972 4.653 ( 0.140 -0.596 -1.712) 1.818 4.776 ( -0.856 -1.403 1.391) 2.153 4.798 ( -0.870 -2.136 -0.430) 2.346 5.093 ( 3.524 0.550 0.854) 3.668 5.121 ( 3.151 -0.614 -1.618) 3.595 5.317 ( -0.240 1.769 2.744) 3.273 5.344 ( -0.737 0.703 0.227) 1.044 ======================= Grid point 184 (67/72) ======================= q-point: ( 0.33 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.338 ( 5.396 7.862 5.126) 10.826 1.474 ( 5.506 4.403 -5.316) 8.830 1.528 ( 0.164 5.051 3.730) 6.281 1.618 ( -0.271 3.439 -2.668) 4.361 1.704 ( -5.460 -1.336 3.503) 6.623 1.802 ( -6.666 1.510 -2.972) 7.453 1.809 ( -5.630 -1.746 2.824) 6.536 1.915 ( -6.439 -2.060 -6.239) 9.199 2.316 ( 1.570 3.757 2.140) 4.601 2.363 ( -0.488 2.826 -1.457) 3.216 2.427 ( 0.696 1.030 0.854) 1.508 2.456 ( -0.412 2.653 -2.079) 3.396 2.551 ( 1.520 -1.311 -1.021) 2.252 2.560 ( 1.671 -0.429 -1.558) 2.324 2.628 ( -0.032 -0.787 0.530) 0.950 2.650 ( -0.688 -0.154 -0.988) 1.214 2.763 ( 3.270 0.254 2.102) 3.895 2.803 ( 2.917 1.305 -1.005) 3.350 2.963 ( -3.555 -0.086 2.310) 4.240 2.980 ( -1.867 -0.538 0.027) 1.943 3.101 ( 0.269 1.148 1.306) 1.759 3.123 ( -2.598 0.775 1.322) 3.016 3.153 ( 2.433 -1.843 -0.328) 3.069 3.182 ( 0.123 -2.210 -1.751) 2.822 4.092 ( 0.296 0.738 0.733) 1.081 4.096 ( 0.117 0.501 0.328) 0.610 4.170 ( 1.603 -3.233 0.932) 3.727 4.187 ( 1.004 -3.328 -0.540) 3.518 4.650 ( 0.169 0.922 -0.636) 1.133 4.653 ( -0.103 0.674 -0.925) 1.149 4.763 ( -0.260 -3.303 1.294) 3.557 4.780 ( -0.831 -3.704 -0.114) 3.797 5.177 ( 4.603 0.826 0.625) 4.718 5.196 ( 4.144 0.147 -1.031) 4.273 5.303 ( -1.314 1.428 1.613) 2.524 5.319 ( -1.823 0.901 0.090) 2.036 ======================= Grid point 185 (68/72) ======================= q-point: (-0.50 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.454 ( -5.590 5.501 6.444) 10.151 1.454 ( 5.590 5.501 6.444) 10.151 1.590 ( -3.546 2.701 -0.627) 4.501 1.590 ( 3.546 2.701 -0.627) 4.501 1.676 ( -5.164 1.265 -1.058) 5.421 1.676 ( 5.164 1.265 -1.058) 5.421 1.803 ( -4.166 -1.197 -5.784) 7.228 1.803 ( 4.166 -1.197 -5.784) 7.228 2.343 ( -1.269 3.070 0.525) 3.363 2.343 ( 1.269 3.070 0.525) 3.363 2.443 ( -0.809 1.647 -0.989) 2.084 2.443 ( 0.809 1.647 -0.989) 2.084 2.571 ( -0.398 -0.654 -1.065) 1.312 2.571 ( 0.398 -0.654 -1.065) 1.312 2.637 ( -0.693 -0.841 -0.421) 1.169 2.637 ( 0.693 -0.841 -0.421) 1.169 2.838 ( -2.756 1.289 0.091) 3.044 2.838 ( 2.756 1.289 0.091) 3.044 2.913 ( -2.457 -1.651 1.603) 3.366 2.913 ( 2.457 -1.651 1.603) 3.366 3.104 ( -0.822 2.053 1.603) 2.732 3.104 ( 0.822 2.053 1.603) 2.732 3.184 ( -0.645 -1.970 -0.893) 2.257 3.184 ( 0.645 -1.970 -0.893) 2.257 4.096 ( -0.117 0.903 0.511) 1.044 4.096 ( 0.117 0.903 0.511) 1.044 4.192 ( -0.491 -3.548 0.213) 3.588 4.192 ( 0.491 -3.548 0.213) 3.588 4.651 ( -0.064 1.486 -0.509) 1.572 4.651 ( 0.064 1.486 -0.509) 1.572 4.767 ( -0.519 -4.370 0.557) 4.436 4.767 ( 0.519 -4.370 0.557) 4.436 5.257 ( -2.905 1.160 0.796) 3.228 5.257 ( 2.905 1.160 0.796) 3.228 5.271 ( -2.759 0.687 -0.334) 2.863 5.271 ( 2.759 0.687 -0.334) 2.863 ======================= Grid point 189 (69/72) ======================= q-point: ( 0.00 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.374 ( 0.000 -1.970 -3.033) 3.617 1.374 ( 0.000 1.970 -3.033) 3.617 1.611 ( 0.000 -1.275 -1.486) 1.958 1.611 ( 0.000 1.275 -1.486) 1.958 1.918 ( 0.000 -2.445 2.835) 3.743 1.918 ( 0.000 2.445 2.835) 3.743 2.029 ( 0.000 -0.135 1.161) 1.169 2.029 ( 0.000 0.135 1.161) 1.169 2.345 ( 0.000 -2.694 4.013) 4.834 2.345 ( 0.000 2.694 4.013) 4.834 2.451 ( 0.000 -2.667 -1.975) 3.318 2.451 ( 0.000 2.667 -1.975) 3.318 2.478 ( 0.000 -1.266 -3.750) 3.959 2.478 ( 0.000 1.266 -3.750) 3.959 2.650 ( 0.000 -1.267 -1.136) 1.701 2.650 ( 0.000 1.267 -1.136) 1.701 2.784 ( 0.000 -2.489 3.117) 3.989 2.784 ( 0.000 2.489 3.117) 3.989 2.987 ( 0.000 -0.135 -1.693) 1.698 2.987 ( 0.000 0.135 -1.693) 1.698 3.012 ( 0.000 -2.074 -1.458) 2.535 3.012 ( 0.000 2.074 -1.458) 2.535 3.251 ( 0.000 -1.851 2.132) 2.823 3.251 ( 0.000 1.851 2.132) 2.823 4.060 ( 0.000 -0.370 0.832) 0.910 4.060 ( 0.000 0.370 0.832) 0.910 4.121 ( 0.000 -0.659 -0.222) 0.695 4.121 ( 0.000 0.659 -0.222) 0.695 4.632 ( 0.000 -0.415 -1.412) 1.472 4.632 ( 0.000 0.415 -1.412) 1.472 4.788 ( 0.000 -0.624 0.089) 0.630 4.788 ( 0.000 0.624 0.089) 0.630 5.069 ( 0.000 -0.837 -0.342) 0.905 5.069 ( 0.000 0.837 -0.342) 0.905 5.347 ( 0.000 -0.914 1.812) 2.030 5.347 ( 0.000 0.914 1.812) 2.030 ======================= Grid point 191 (70/72) ======================= q-point: ( 0.17 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.403 ( 2.746 -3.520 -1.300) 4.650 1.403 ( 2.746 3.520 -1.300) 4.650 1.603 ( -0.420 -2.627 -2.655) 3.759 1.603 ( -0.420 2.627 -2.655) 3.759 1.864 ( -5.336 -3.319 4.708) 7.852 1.864 ( -5.336 3.319 4.708) 7.852 1.972 ( -4.998 -2.682 -1.348) 5.830 1.972 ( -4.998 2.682 -1.348) 5.830 2.359 ( 1.260 -2.816 2.880) 4.220 2.359 ( 1.260 2.816 2.880) 4.220 2.446 ( -0.330 -3.060 -1.814) 3.573 2.446 ( -0.330 3.060 -1.814) 3.573 2.511 ( 2.627 -0.530 -3.243) 4.207 2.511 ( 2.627 0.530 -3.243) 4.207 2.636 ( -1.008 -1.161 -1.426) 2.097 2.636 ( -1.008 1.161 -1.426) 2.097 2.783 ( 0.118 -2.329 2.877) 3.703 2.783 ( 0.118 2.329 2.877) 3.703 2.986 ( 0.353 -0.942 0.365) 1.071 2.986 ( 0.353 0.942 0.365) 1.071 3.066 ( 3.810 -1.470 -2.089) 4.588 3.066 ( 3.810 1.470 -2.089) 4.588 3.202 ( -4.108 -1.079 1.854) 4.634 3.202 ( -4.108 1.079 1.854) 4.634 4.084 ( 2.009 -0.609 1.057) 2.351 4.084 ( 2.009 0.609 1.057) 2.351 4.122 ( 0.105 -1.074 -0.310) 1.123 4.122 ( 0.105 1.074 -0.310) 1.123 4.641 ( 0.898 -0.340 -1.227) 1.557 4.641 ( 0.898 0.340 -1.227) 1.557 4.770 ( -1.668 -0.659 0.275) 1.814 4.770 ( -1.668 0.659 0.275) 1.814 5.106 ( 3.551 -0.766 -0.379) 3.653 5.106 ( 3.551 0.766 -0.379) 3.653 5.342 ( -0.498 -0.775 1.552) 1.805 5.342 ( -0.498 0.775 1.552) 1.805 ======================= Grid point 193 (71/72) ======================= q-point: ( 0.33 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.469 ( 3.786 -4.618 3.217) 6.783 1.469 ( 3.786 4.618 3.217) 6.783 1.608 ( 0.431 -3.222 -4.311) 5.399 1.608 ( 0.431 3.222 -4.311) 5.399 1.742 ( -5.252 -4.193 5.001) 8.377 1.742 ( -5.252 4.193 5.001) 8.377 1.861 ( -5.958 -3.218 -4.757) 8.275 1.861 ( -5.958 3.218 -4.757) 8.275 2.385 ( 1.307 -2.840 1.033) 3.293 2.385 ( 1.307 2.840 1.033) 3.293 2.433 ( -0.986 -2.759 -1.035) 3.107 2.433 ( -0.986 2.759 -1.035) 3.107 2.563 ( 2.428 -0.748 -2.396) 3.492 2.563 ( 2.428 0.748 -2.396) 3.492 2.621 ( -0.705 -1.223 -1.603) 2.136 2.621 ( -0.705 1.223 -1.603) 2.136 2.803 ( 2.340 -1.902 2.330) 3.811 2.803 ( 2.340 1.902 2.330) 3.811 2.965 ( -3.422 -0.546 1.007) 3.609 2.965 ( -3.422 0.546 1.007) 3.609 3.125 ( 1.686 -1.317 0.154) 2.145 3.125 ( 1.686 1.317 0.154) 2.145 3.146 ( -0.433 -1.519 0.495) 1.655 3.146 ( -0.433 1.519 0.495) 1.655 4.117 ( 1.021 -2.039 0.960) 2.474 4.117 ( 1.021 2.039 0.960) 2.474 4.129 ( 0.502 -2.433 -0.132) 2.488 4.129 ( 0.502 2.433 -0.132) 2.488 4.664 ( 1.386 -0.067 -0.701) 1.555 4.664 ( 1.386 0.067 -0.701) 1.555 4.731 ( -2.048 -0.643 0.315) 2.170 4.731 ( -2.048 0.643 0.315) 2.170 5.191 ( 4.637 -0.556 -0.190) 4.674 5.191 ( 4.637 0.556 -0.190) 4.674 5.323 ( -1.658 -0.492 0.946) 1.971 5.323 ( -1.658 0.492 0.946) 1.971 ======================= Grid point 195 (72/72) ======================= q-point: (-0.50 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.553 ( -3.984 -4.103 4.411) 7.222 1.553 ( 0.325 -3.591 4.411) 5.696 1.553 ( -0.325 3.591 4.411) 5.696 1.553 ( 3.984 4.103 4.411) 7.222 1.750 ( -4.691 -3.979 -4.906) 7.868 1.750 ( 3.629 -3.691 -4.906) 7.132 1.750 ( -3.629 3.691 -4.906) 7.132 1.750 ( 4.691 3.979 -4.906) 7.868 2.410 ( -1.039 -3.557 -0.148) 3.709 2.410 ( 0.845 -3.544 -0.148) 3.647 2.410 ( -0.845 3.544 -0.148) 3.647 2.410 ( 1.039 3.557 -0.148) 3.709 2.601 ( -0.865 -2.519 -1.774) 3.200 2.601 ( 0.216 -2.484 -1.774) 3.060 2.601 ( -0.216 2.484 -1.774) 3.060 2.601 ( 0.865 2.519 -1.774) 3.200 2.875 ( -4.236 -1.928 1.524) 4.898 2.875 ( -2.396 -0.817 1.524) 2.955 2.875 ( 2.396 0.817 1.524) 2.955 2.875 ( 4.236 1.928 1.525) 4.898 3.146 ( -0.592 -2.081 0.570) 2.237 3.146 ( 0.591 -2.081 0.570) 2.237 3.146 ( -0.591 2.081 0.570) 2.237 3.146 ( 0.592 2.081 0.570) 2.237 4.130 ( -0.326 -2.562 0.397) 2.613 4.130 ( 0.305 -2.561 0.397) 2.610 4.130 ( -0.305 2.561 0.397) 2.610 4.130 ( 0.326 2.562 0.397) 2.613 4.694 ( -0.690 -2.846 -0.076) 2.929 4.694 ( -0.239 -2.827 -0.076) 2.839 4.694 ( 0.239 2.827 -0.076) 2.839 4.694 ( 0.690 2.846 -0.076) 2.929 5.273 ( -3.439 -0.391 0.298) 3.474 5.273 ( -3.420 0.346 0.298) 3.450 5.273 ( 3.420 -0.346 0.298) 3.450 5.273 ( 3.439 0.391 0.298) 3.474 =================== 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 3/10800 10.0 192.050 167.355 168.344 0.000 0.000 -0.000 3/10800 20.0 39.643 40.383 36.831 0.000 0.000 -0.000 3/10800 30.0 16.000 17.892 15.779 0.000 0.000 -0.000 3/10800 40.0 9.426 11.068 9.498 0.000 0.000 -0.000 3/10800 50.0 6.591 7.954 6.682 0.000 0.000 -0.000 3/10800 60.0 5.060 6.209 5.136 0.000 0.000 -0.000 3/10800 70.0 4.112 5.103 4.175 0.000 0.000 -0.000 3/10800 80.0 3.471 4.341 3.523 0.000 0.000 -0.000 3/10800 90.0 3.008 3.783 3.052 0.000 0.000 -0.000 3/10800 100.0 2.658 3.357 2.696 0.000 0.000 -0.000 3/10800 110.0 2.384 3.020 2.417 0.000 0.000 -0.000 3/10800 120.0 2.163 2.746 2.193 0.000 0.000 -0.000 3/10800 130.0 1.980 2.520 2.008 0.000 0.000 -0.000 3/10800 140.0 1.827 2.329 1.852 0.000 0.000 -0.000 3/10800 150.0 1.697 2.165 1.720 0.000 0.000 -0.000 3/10800 160.0 1.584 2.024 1.606 0.000 0.000 -0.000 3/10800 170.0 1.486 1.900 1.506 0.000 0.000 -0.000 3/10800 180.0 1.400 1.791 1.418 0.000 0.000 -0.000 3/10800 190.0 1.323 1.694 1.341 0.000 0.000 -0.000 3/10800 200.0 1.254 1.607 1.271 0.000 0.000 -0.000 3/10800 210.0 1.193 1.529 1.209 0.000 0.000 -0.000 3/10800 220.0 1.137 1.458 1.152 0.000 0.000 -0.000 3/10800 230.0 1.086 1.393 1.101 0.000 0.000 -0.000 3/10800 240.0 1.040 1.334 1.054 0.000 0.000 -0.000 3/10800 250.0 0.997 1.280 1.011 0.000 0.000 -0.000 3/10800 260.0 0.958 1.230 0.971 0.000 0.000 -0.000 3/10800 270.0 0.922 1.184 0.934 0.000 0.000 -0.000 3/10800 280.0 0.889 1.142 0.900 0.000 0.000 -0.000 3/10800 290.0 0.857 1.102 0.869 0.000 0.000 -0.000 3/10800 300.0 0.828 1.065 0.840 0.000 0.000 -0.000 3/10800 310.0 0.801 1.030 0.812 0.000 0.000 -0.000 3/10800 320.0 0.776 0.998 0.787 0.000 0.000 -0.000 3/10800 330.0 0.752 0.967 0.762 0.000 0.000 -0.000 3/10800 340.0 0.730 0.939 0.740 0.000 0.000 -0.000 3/10800 350.0 0.709 0.912 0.718 0.000 0.000 -0.000 3/10800 360.0 0.689 0.886 0.698 0.000 0.000 -0.000 3/10800 370.0 0.670 0.862 0.679 0.000 0.000 -0.000 3/10800 380.0 0.653 0.840 0.661 0.000 0.000 -0.000 3/10800 390.0 0.636 0.818 0.644 0.000 0.000 -0.000 3/10800 400.0 0.620 0.797 0.628 0.000 0.000 -0.000 3/10800 410.0 0.605 0.778 0.613 0.000 0.000 -0.000 3/10800 420.0 0.590 0.759 0.598 0.000 0.000 -0.000 3/10800 430.0 0.576 0.742 0.584 0.000 0.000 -0.000 3/10800 440.0 0.563 0.725 0.571 0.000 0.000 -0.000 3/10800 450.0 0.551 0.709 0.558 0.000 0.000 -0.000 3/10800 460.0 0.539 0.693 0.546 0.000 0.000 -0.000 3/10800 470.0 0.527 0.679 0.534 0.000 0.000 -0.000 3/10800 480.0 0.516 0.664 0.523 0.000 0.000 -0.000 3/10800 490.0 0.505 0.651 0.512 0.000 0.000 -0.000 3/10800 500.0 0.495 0.638 0.502 0.000 0.000 -0.000 3/10800 510.0 0.486 0.625 0.492 0.000 0.000 -0.000 3/10800 520.0 0.476 0.613 0.483 0.000 0.000 -0.000 3/10800 530.0 0.467 0.602 0.474 0.000 0.000 -0.000 3/10800 540.0 0.459 0.591 0.465 0.000 0.000 -0.000 3/10800 550.0 0.450 0.580 0.456 0.000 0.000 -0.000 3/10800 560.0 0.442 0.569 0.448 0.000 0.000 -0.000 3/10800 570.0 0.434 0.559 0.440 0.000 0.000 -0.000 3/10800 580.0 0.427 0.550 0.433 0.000 0.000 -0.000 3/10800 590.0 0.420 0.540 0.425 0.000 0.000 -0.000 3/10800 600.0 0.413 0.531 0.418 0.000 0.000 -0.000 3/10800 610.0 0.406 0.523 0.411 0.000 0.000 -0.000 3/10800 620.0 0.399 0.514 0.405 0.000 0.000 -0.000 3/10800 630.0 0.393 0.506 0.398 0.000 0.000 -0.000 3/10800 640.0 0.387 0.498 0.392 0.000 0.000 -0.000 3/10800 650.0 0.381 0.491 0.386 0.000 0.000 -0.000 3/10800 660.0 0.375 0.483 0.380 0.000 0.000 -0.000 3/10800 670.0 0.369 0.476 0.375 0.000 0.000 -0.000 3/10800 680.0 0.364 0.469 0.369 0.000 0.000 -0.000 3/10800 690.0 0.359 0.462 0.364 0.000 0.000 -0.000 3/10800 700.0 0.354 0.456 0.359 0.000 0.000 -0.000 3/10800 710.0 0.349 0.449 0.353 0.000 0.000 -0.000 3/10800 720.0 0.344 0.443 0.349 0.000 0.000 -0.000 3/10800 730.0 0.339 0.437 0.344 0.000 0.000 -0.000 3/10800 740.0 0.335 0.431 0.339 0.000 0.000 -0.000 3/10800 750.0 0.330 0.425 0.335 0.000 0.000 -0.000 3/10800 760.0 0.326 0.420 0.330 0.000 0.000 -0.000 3/10800 770.0 0.322 0.414 0.326 0.000 0.000 -0.000 3/10800 780.0 0.317 0.409 0.322 0.000 0.000 -0.000 3/10800 790.0 0.313 0.404 0.318 0.000 0.000 -0.000 3/10800 800.0 0.309 0.399 0.314 0.000 0.000 -0.000 3/10800 810.0 0.306 0.394 0.310 0.000 0.000 -0.000 3/10800 820.0 0.302 0.389 0.306 0.000 0.000 -0.000 3/10800 830.0 0.298 0.384 0.302 0.000 0.000 -0.000 3/10800 840.0 0.295 0.380 0.299 0.000 0.000 -0.000 3/10800 850.0 0.291 0.375 0.295 0.000 0.000 -0.000 3/10800 860.0 0.288 0.371 0.292 0.000 0.000 -0.000 3/10800 870.0 0.285 0.367 0.289 0.000 0.000 -0.000 3/10800 880.0 0.281 0.363 0.285 0.000 0.000 -0.000 3/10800 890.0 0.278 0.358 0.282 0.000 0.000 -0.000 3/10800 900.0 0.275 0.354 0.279 0.000 0.000 -0.000 3/10800 910.0 0.272 0.351 0.276 0.000 0.000 -0.000 3/10800 920.0 0.269 0.347 0.273 0.000 0.000 -0.000 3/10800 930.0 0.266 0.343 0.270 0.000 0.000 -0.000 3/10800 940.0 0.263 0.339 0.267 0.000 0.000 -0.000 3/10800 950.0 0.261 0.336 0.264 0.000 0.000 -0.000 3/10800 960.0 0.258 0.332 0.261 0.000 0.000 -0.000 3/10800 970.0 0.255 0.329 0.259 0.000 0.000 -0.000 3/10800 980.0 0.253 0.326 0.256 0.000 0.000 -0.000 3/10800 990.0 0.250 0.322 0.254 0.000 0.000 -0.000 3/10800 1000.0 0.248 0.319 0.251 0.000 0.000 -0.000 3/10800 Thermal conductivity related properties were written into "kappa-m6105.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:02:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|