----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:25:34]------------------------- 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 1 3] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ibam (72) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.282498365000000 7.222875060000000 3.175028269999999 b 3.282498365000000 -7.222875060000000 3.175028269999999 c 3.282498365000000 7.222875060000000 -3.175028269999999 Atomic positions (fractional): *1 Na 0.25000000000000 0.25000000000000 0.00000000000000 22.990 2 Na 0.75000000000000 0.75000000000000 0.00000000000000 22.990 *3 P 0.09230945589750 0.69880780127001 0.79111725716752 30.974 4 P 0.90769054410249 0.30119219872999 0.20888274283248 30.974 5 P 0.40769054410250 0.19880780127001 0.60649834537251 30.974 6 P 0.59230945589750 0.80119219872999 0.39350165462749 30.974 *7 K 0.32533828737421 0.74421683718476 0.06955512455897 39.098 8 K 0.67466171262579 0.25578316281524 0.93044487544103 39.098 9 K 0.17466171262579 0.24421683718476 0.41887854981055 39.098 10 K 0.82533828737421 0.75578316281524 0.58112145018945 39.098 *11 Ga 0.75000000000000 0.25000000000000 0.50000000000000 69.723 12 Ga 0.25000000000000 0.75000000000000 0.50000000000000 69.723 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.564996730000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.445750120000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.350056539999999 Atomic positions (fractional): *1 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 1 2 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 2 3 Na 0.50000000000000 0.50000000000000 0.75000000000000 22.990 > 1 4 Na 0.50000000000000 0.50000000000000 0.25000000000000 22.990 > 2 *5 P 0.69880780127001 0.09230945589750 0.00000000000000 30.974 > 3 6 P 0.80119219872999 0.40769054410250 0.50000000000000 30.974 > 4 7 P 0.19880780127001 0.40769054410250 0.00000000000000 30.974 > 5 8 P 0.30119219872999 0.09230945589750 0.50000000000000 30.974 > 6 9 P 0.19880780127001 0.59230945589751 0.50000000000000 30.974 > 3 10 P 0.30119219872999 0.90769054410249 0.00000000000000 30.974 > 4 11 P 0.69880780127001 0.90769054410249 0.50000000000000 30.974 > 5 12 P 0.80119219872999 0.59230945589751 0.00000000000000 30.974 > 6 *13 K 0.74421683718476 0.32533828737421 0.00000000000000 39.098 > 7 14 K 0.75578316281524 0.17466171262579 0.50000000000000 39.098 > 8 15 K 0.24421683718476 0.17466171262579 0.00000000000000 39.098 > 9 16 K 0.25578316281524 0.32533828737421 0.50000000000000 39.098 > 10 17 K 0.24421683718476 0.82533828737421 0.50000000000000 39.098 > 7 18 K 0.25578316281524 0.67466171262579 0.00000000000000 39.098 > 8 19 K 0.74421683718476 0.67466171262579 0.50000000000000 39.098 > 9 20 K 0.75578316281524 0.82533828737421 0.00000000000000 39.098 > 10 *21 Ga 0.50000000000000 0.00000000000000 0.75000000000000 69.723 > 11 22 Ga 0.50000000000000 0.00000000000000 0.25000000000000 69.723 > 12 23 Ga 0.00000000000000 0.50000000000000 0.25000000000000 69.723 > 11 24 Ga 0.00000000000000 0.50000000000000 0.75000000000000 69.723 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.129993460000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.445750120000000 0.000000000000000 c 0.000000000000000 0.000000000000000 19.050169619999998 Atomic positions (fractional): *1 Na 0.00000000000000 0.00000000000000 0.08333333333333 22.990 > 1 2 Na 0.50000000000000 0.00000000000000 0.08333333333333 22.990 > 1 3 Na 0.00000000000000 0.00000000000000 0.41666666666667 22.990 > 1 4 Na 0.50000000000000 0.00000000000000 0.41666666666667 22.990 > 1 5 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 1 6 Na 0.50000000000000 0.00000000000000 0.75000000000000 22.990 > 1 7 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 2 8 Na 0.50000000000000 0.00000000000000 0.25000000000000 22.990 > 2 9 Na 0.00000000000000 0.00000000000000 0.58333333333333 22.990 > 2 10 Na 0.50000000000000 0.00000000000000 0.58333333333333 22.990 > 2 11 Na 0.00000000000000 0.00000000000000 0.91666666666667 22.990 > 2 12 Na 0.50000000000000 0.00000000000000 0.91666666666667 22.990 > 2 13 Na 0.25000000000000 0.50000000000000 0.25000000000000 22.990 > 1 14 Na 0.75000000000000 0.50000000000000 0.25000000000000 22.990 > 1 15 Na 0.25000000000000 0.50000000000000 0.58333333333333 22.990 > 1 16 Na 0.75000000000000 0.50000000000000 0.58333333333333 22.990 > 1 17 Na 0.25000000000000 0.50000000000000 0.91666666666667 22.990 > 1 18 Na 0.75000000000000 0.50000000000000 0.91666666666667 22.990 > 1 19 Na 0.25000000000000 0.50000000000000 0.08333333333333 22.990 > 2 20 Na 0.75000000000000 0.50000000000000 0.08333333333333 22.990 > 2 21 Na 0.25000000000000 0.50000000000000 0.41666666666667 22.990 > 2 22 Na 0.75000000000000 0.50000000000000 0.41666666666667 22.990 > 2 23 Na 0.25000000000000 0.50000000000000 0.75000000000000 22.990 > 2 24 Na 0.75000000000000 0.50000000000000 0.75000000000000 22.990 > 2 *25 P 0.34940390063501 0.09230945589750 0.00000000000000 30.974 > 3 26 P 0.84940390063501 0.09230945589750 0.00000000000000 30.974 > 3 27 P 0.34940390063501 0.09230945589750 0.33333333333333 30.974 > 3 28 P 0.84940390063501 0.09230945589750 0.33333333333333 30.974 > 3 29 P 0.34940390063501 0.09230945589750 0.66666666666667 30.974 > 3 30 P 0.84940390063501 0.09230945589750 0.66666666666667 30.974 > 3 31 P 0.40059609936499 0.40769054410250 0.16666666666667 30.974 > 4 32 P 0.90059609936499 0.40769054410250 0.16666666666667 30.974 > 4 33 P 0.40059609936499 0.40769054410250 0.50000000000000 30.974 > 4 34 P 0.90059609936499 0.40769054410250 0.50000000000000 30.974 > 4 35 P 0.40059609936499 0.40769054410250 0.83333333333333 30.974 > 4 36 P 0.90059609936499 0.40769054410250 0.83333333333333 30.974 > 4 37 P 0.09940390063501 0.40769054410250 0.00000000000000 30.974 > 5 38 P 0.59940390063501 0.40769054410250 0.00000000000000 30.974 > 5 39 P 0.09940390063501 0.40769054410250 0.33333333333333 30.974 > 5 40 P 0.59940390063501 0.40769054410250 0.33333333333333 30.974 > 5 41 P 0.09940390063501 0.40769054410250 0.66666666666667 30.974 > 5 42 P 0.59940390063501 0.40769054410250 0.66666666666667 30.974 > 5 43 P 0.15059609936499 0.09230945589750 0.16666666666667 30.974 > 6 44 P 0.65059609936499 0.09230945589750 0.16666666666667 30.974 > 6 45 P 0.15059609936499 0.09230945589750 0.50000000000000 30.974 > 6 46 P 0.65059609936499 0.09230945589750 0.50000000000000 30.974 > 6 47 P 0.15059609936499 0.09230945589750 0.83333333333333 30.974 > 6 48 P 0.65059609936499 0.09230945589750 0.83333333333333 30.974 > 6 49 P 0.09940390063501 0.59230945589751 0.16666666666667 30.974 > 3 50 P 0.59940390063501 0.59230945589751 0.16666666666667 30.974 > 3 51 P 0.09940390063501 0.59230945589751 0.50000000000000 30.974 > 3 52 P 0.59940390063501 0.59230945589751 0.50000000000000 30.974 > 3 53 P 0.09940390063501 0.59230945589751 0.83333333333333 30.974 > 3 54 P 0.59940390063501 0.59230945589751 0.83333333333333 30.974 > 3 55 P 0.15059609936499 0.90769054410249 0.00000000000000 30.974 > 4 56 P 0.65059609936499 0.90769054410249 0.00000000000000 30.974 > 4 57 P 0.15059609936499 0.90769054410249 0.33333333333333 30.974 > 4 58 P 0.65059609936499 0.90769054410249 0.33333333333333 30.974 > 4 59 P 0.15059609936499 0.90769054410249 0.66666666666667 30.974 > 4 60 P 0.65059609936499 0.90769054410249 0.66666666666667 30.974 > 4 61 P 0.34940390063501 0.90769054410249 0.16666666666667 30.974 > 5 62 P 0.84940390063501 0.90769054410249 0.16666666666667 30.974 > 5 63 P 0.34940390063501 0.90769054410249 0.50000000000000 30.974 > 5 64 P 0.84940390063501 0.90769054410249 0.50000000000000 30.974 > 5 65 P 0.34940390063501 0.90769054410249 0.83333333333333 30.974 > 5 66 P 0.84940390063501 0.90769054410249 0.83333333333333 30.974 > 5 67 P 0.40059609936499 0.59230945589751 0.00000000000000 30.974 > 6 68 P 0.90059609936499 0.59230945589751 0.00000000000000 30.974 > 6 69 P 0.40059609936499 0.59230945589751 0.33333333333333 30.974 > 6 70 P 0.90059609936499 0.59230945589751 0.33333333333333 30.974 > 6 71 P 0.40059609936499 0.59230945589751 0.66666666666667 30.974 > 6 72 P 0.90059609936499 0.59230945589751 0.66666666666667 30.974 > 6 *73 K 0.37210841859238 0.32533828737421 0.00000000000000 39.098 > 7 74 K 0.87210841859238 0.32533828737421 0.00000000000000 39.098 > 7 75 K 0.37210841859238 0.32533828737421 0.33333333333333 39.098 > 7 76 K 0.87210841859238 0.32533828737421 0.33333333333333 39.098 > 7 77 K 0.37210841859238 0.32533828737421 0.66666666666667 39.098 > 7 78 K 0.87210841859238 0.32533828737421 0.66666666666667 39.098 > 7 79 K 0.37789158140762 0.17466171262579 0.16666666666667 39.098 > 8 80 K 0.87789158140762 0.17466171262579 0.16666666666667 39.098 > 8 81 K 0.37789158140762 0.17466171262579 0.50000000000000 39.098 > 8 82 K 0.87789158140762 0.17466171262579 0.50000000000000 39.098 > 8 83 K 0.37789158140762 0.17466171262579 0.83333333333333 39.098 > 8 84 K 0.87789158140762 0.17466171262579 0.83333333333333 39.098 > 8 85 K 0.12210841859238 0.17466171262579 0.00000000000000 39.098 > 9 86 K 0.62210841859238 0.17466171262579 0.00000000000000 39.098 > 9 87 K 0.12210841859238 0.17466171262579 0.33333333333333 39.098 > 9 88 K 0.62210841859238 0.17466171262579 0.33333333333333 39.098 > 9 89 K 0.12210841859238 0.17466171262579 0.66666666666667 39.098 > 9 90 K 0.62210841859238 0.17466171262579 0.66666666666667 39.098 > 9 91 K 0.12789158140762 0.32533828737421 0.16666666666667 39.098 > 10 92 K 0.62789158140762 0.32533828737421 0.16666666666667 39.098 > 10 93 K 0.12789158140762 0.32533828737421 0.50000000000000 39.098 > 10 94 K 0.62789158140762 0.32533828737421 0.50000000000000 39.098 > 10 95 K 0.12789158140762 0.32533828737421 0.83333333333333 39.098 > 10 96 K 0.62789158140762 0.32533828737421 0.83333333333333 39.098 > 10 97 K 0.12210841859238 0.82533828737421 0.16666666666667 39.098 > 7 98 K 0.62210841859238 0.82533828737421 0.16666666666667 39.098 > 7 99 K 0.12210841859238 0.82533828737421 0.50000000000000 39.098 > 7 100 K 0.62210841859238 0.82533828737421 0.50000000000000 39.098 > 7 101 K 0.12210841859238 0.82533828737421 0.83333333333333 39.098 > 7 102 K 0.62210841859238 0.82533828737421 0.83333333333333 39.098 > 7 103 K 0.12789158140762 0.67466171262579 0.00000000000000 39.098 > 8 104 K 0.62789158140762 0.67466171262579 0.00000000000000 39.098 > 8 105 K 0.12789158140762 0.67466171262579 0.33333333333333 39.098 > 8 106 K 0.62789158140762 0.67466171262579 0.33333333333333 39.098 > 8 107 K 0.12789158140762 0.67466171262579 0.66666666666667 39.098 > 8 108 K 0.62789158140762 0.67466171262579 0.66666666666667 39.098 > 8 109 K 0.37210841859238 0.67466171262579 0.16666666666667 39.098 > 9 110 K 0.87210841859238 0.67466171262579 0.16666666666667 39.098 > 9 111 K 0.37210841859238 0.67466171262579 0.50000000000000 39.098 > 9 112 K 0.87210841859238 0.67466171262579 0.50000000000000 39.098 > 9 113 K 0.37210841859238 0.67466171262579 0.83333333333333 39.098 > 9 114 K 0.87210841859238 0.67466171262579 0.83333333333333 39.098 > 9 115 K 0.37789158140762 0.82533828737421 0.00000000000000 39.098 > 10 116 K 0.87789158140762 0.82533828737421 0.00000000000000 39.098 > 10 117 K 0.37789158140762 0.82533828737421 0.33333333333333 39.098 > 10 118 K 0.87789158140762 0.82533828737421 0.33333333333333 39.098 > 10 119 K 0.37789158140762 0.82533828737421 0.66666666666667 39.098 > 10 120 K 0.87789158140762 0.82533828737421 0.66666666666667 39.098 > 10 *121 Ga 0.25000000000000 0.00000000000000 0.25000000000000 69.723 > 11 122 Ga 0.75000000000000 0.00000000000000 0.25000000000000 69.723 > 11 123 Ga 0.25000000000000 0.00000000000000 0.58333333333333 69.723 > 11 124 Ga 0.75000000000000 0.00000000000000 0.58333333333333 69.723 > 11 125 Ga 0.25000000000000 0.00000000000000 0.91666666666667 69.723 > 11 126 Ga 0.75000000000000 0.00000000000000 0.91666666666667 69.723 > 11 127 Ga 0.25000000000000 0.00000000000000 0.08333333333333 69.723 > 12 128 Ga 0.75000000000000 0.00000000000000 0.08333333333333 69.723 > 12 129 Ga 0.25000000000000 0.00000000000000 0.41666666666667 69.723 > 12 130 Ga 0.75000000000000 0.00000000000000 0.41666666666667 69.723 > 12 131 Ga 0.25000000000000 0.00000000000000 0.75000000000000 69.723 > 12 132 Ga 0.75000000000000 0.00000000000000 0.75000000000000 69.723 > 12 133 Ga 0.00000000000000 0.50000000000000 0.08333333333333 69.723 > 11 134 Ga 0.50000000000000 0.50000000000000 0.08333333333333 69.723 > 11 135 Ga 0.00000000000000 0.50000000000000 0.41666666666667 69.723 > 11 136 Ga 0.50000000000000 0.50000000000000 0.41666666666667 69.723 > 11 137 Ga 0.00000000000000 0.50000000000000 0.75000000000000 69.723 > 11 138 Ga 0.50000000000000 0.50000000000000 0.75000000000000 69.723 > 11 139 Ga 0.00000000000000 0.50000000000000 0.25000000000000 69.723 > 12 140 Ga 0.50000000000000 0.50000000000000 0.25000000000000 69.723 > 12 141 Ga 0.00000000000000 0.50000000000000 0.58333333333333 69.723 > 12 142 Ga 0.50000000000000 0.50000000000000 0.58333333333333 69.723 > 12 143 Ga 0.00000000000000 0.50000000000000 0.91666666666667 69.723 > 12 144 Ga 0.50000000000000 0.50000000000000 0.91666666666667 69.723 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.1953390 0.0000000 0.0000000 0.0000000 5.7848899 0.0000000 0.0000000 0.0000000 8.3110173 -------------------------- Born effective charges -------------------------- 1 Na 1.3950010 0.0000000 0.0000000 0.0000000 0.2632537 0.0000000 0.0000000 0.0000000 0.8582818 2 Na 1.3950010 0.0000000 0.0000000 0.0000000 0.2632537 0.0000000 0.0000000 0.0000000 0.8582818 3 P -2.4432678 -0.6937461 0.0000000 -0.5069075 -1.9628376 0.0000000 0.0000000 0.0000000 -3.4031873 4 P -2.4432678 -0.6937461 0.0000000 -0.5069075 -1.9628376 0.0000000 0.0000000 0.0000000 -3.4031873 5 P -2.4432678 0.6937461 0.0000000 0.5069075 -1.9628376 0.0000000 0.0000000 0.0000000 -3.4031873 6 P -2.4432678 0.6937461 0.0000000 0.5069075 -1.9628376 0.0000000 0.0000000 0.0000000 -3.4031873 7 K 1.0305245 0.2838173 0.0000000 0.1261566 1.3508478 0.0000000 0.0000000 0.0000000 1.1349200 8 K 1.0305245 0.2838173 0.0000000 0.1261566 1.3508478 0.0000000 0.0000000 0.0000000 1.1349200 9 K 1.0305245 -0.2838173 0.0000000 -0.1261566 1.3508478 0.0000000 0.0000000 0.0000000 1.1349200 10 K 1.0305245 -0.2838173 0.0000000 -0.1261566 1.3508478 0.0000000 0.0000000 0.0000000 1.1349200 11 Ga 1.4304856 0.0000000 0.0000000 0.0000000 0.9607258 0.0000000 0.0000000 0.0000000 3.6782527 12 Ga 1.4304856 0.0000000 0.0000000 0.0000000 0.9607258 0.0000000 0.0000000 0.0000000 3.6782527 ---------------------------------------------------------------------------- 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: 9108/9108 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1108 Number of blocks in projector: 1108 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: 248 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 176 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 168 Use standard eigh solver. Tree of FC basis block matrices: - (1108, 1092), data: False |-- (168, 168), data: True |-- (172, 168), data: True |-- (172, 168), data: True |-- (172, 168), data: True |-- (176, 176), data: True |-- (248, 244), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.009 Solver_block: 100 / 240 - Time: 1.709 Solver_block: 200 / 240 - Time: 1.693 Solver_block: 240 / 240 - Time: 0.731 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 4.281 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 9108/9108 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1108 Number of blocks in projector: 1108 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: 248 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 176 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 168 Use standard eigh solver. Tree of FC basis block matrices: - (1108, 1092), data: False |-- (168, 168), data: True |-- (172, 168), data: True |-- (172, 168), data: True |-- (172, 168), data: True |-- (176, 176), data: True |-- (248, 244), 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 23:25:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:25:57]------------------------- 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 1 3] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ibam (72) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.282498365000000 7.222875060000000 3.175028269999999 b 3.282498365000000 -7.222875060000000 3.175028269999999 c 3.282498365000000 7.222875060000000 -3.175028269999999 Atomic positions (fractional): 1 Na 0.25000000000000 0.25000000000000 0.00000000000000 22.990 2 Na 0.75000000000000 0.75000000000000 0.00000000000000 22.990 3 P 0.09230945589750 0.69880780127001 0.79111725716752 30.974 4 P 0.90769054410249 0.30119219872999 0.20888274283248 30.974 5 P 0.40769054410250 0.19880780127001 0.60649834537251 30.974 6 P 0.59230945589750 0.80119219872999 0.39350165462749 30.974 7 K 0.32533828737421 0.74421683718476 0.06955512455897 39.098 8 K 0.67466171262579 0.25578316281524 0.93044487544103 39.098 9 K 0.17466171262579 0.24421683718476 0.41887854981055 39.098 10 K 0.82533828737421 0.75578316281524 0.58112145018945 39.098 11 Ga 0.75000000000000 0.25000000000000 0.50000000000000 69.723 12 Ga 0.25000000000000 0.75000000000000 0.50000000000000 69.723 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.129993460000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.445750120000000 0.000000000000000 c 0.000000000000000 0.000000000000000 19.050169619999998 Atomic positions (fractional): 1 Na 0.00000000000000 0.00000000000000 0.08333333333333 22.990 > 1 2 Na 0.50000000000000 0.00000000000000 0.08333333333333 22.990 > 1 3 Na 0.00000000000000 0.00000000000000 0.41666666666667 22.990 > 1 4 Na 0.50000000000000 0.00000000000000 0.41666666666667 22.990 > 1 5 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 1 6 Na 0.50000000000000 0.00000000000000 0.75000000000000 22.990 > 1 7 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 7 8 Na 0.50000000000000 0.00000000000000 0.25000000000000 22.990 > 7 9 Na 0.00000000000000 0.00000000000000 0.58333333333333 22.990 > 7 10 Na 0.50000000000000 0.00000000000000 0.58333333333333 22.990 > 7 11 Na 0.00000000000000 0.00000000000000 0.91666666666667 22.990 > 7 12 Na 0.50000000000000 0.00000000000000 0.91666666666667 22.990 > 7 13 Na 0.25000000000000 0.50000000000000 0.25000000000000 22.990 > 1 14 Na 0.75000000000000 0.50000000000000 0.25000000000000 22.990 > 1 15 Na 0.25000000000000 0.50000000000000 0.58333333333333 22.990 > 1 16 Na 0.75000000000000 0.50000000000000 0.58333333333333 22.990 > 1 17 Na 0.25000000000000 0.50000000000000 0.91666666666667 22.990 > 1 18 Na 0.75000000000000 0.50000000000000 0.91666666666667 22.990 > 1 19 Na 0.25000000000000 0.50000000000000 0.08333333333333 22.990 > 7 20 Na 0.75000000000000 0.50000000000000 0.08333333333333 22.990 > 7 21 Na 0.25000000000000 0.50000000000000 0.41666666666667 22.990 > 7 22 Na 0.75000000000000 0.50000000000000 0.41666666666667 22.990 > 7 23 Na 0.25000000000000 0.50000000000000 0.75000000000000 22.990 > 7 24 Na 0.75000000000000 0.50000000000000 0.75000000000000 22.990 > 7 25 P 0.34940390063501 0.09230945589750 0.00000000000000 30.974 > 25 26 P 0.84940390063501 0.09230945589750 0.00000000000000 30.974 > 25 27 P 0.34940390063501 0.09230945589750 0.33333333333333 30.974 > 25 28 P 0.84940390063501 0.09230945589750 0.33333333333333 30.974 > 25 29 P 0.34940390063501 0.09230945589750 0.66666666666667 30.974 > 25 30 P 0.84940390063501 0.09230945589750 0.66666666666667 30.974 > 25 31 P 0.40059609936499 0.40769054410250 0.16666666666667 30.974 > 31 32 P 0.90059609936499 0.40769054410250 0.16666666666667 30.974 > 31 33 P 0.40059609936499 0.40769054410250 0.50000000000000 30.974 > 31 34 P 0.90059609936499 0.40769054410250 0.50000000000000 30.974 > 31 35 P 0.40059609936499 0.40769054410250 0.83333333333333 30.974 > 31 36 P 0.90059609936499 0.40769054410250 0.83333333333333 30.974 > 31 37 P 0.09940390063501 0.40769054410250 0.00000000000000 30.974 > 37 38 P 0.59940390063501 0.40769054410250 0.00000000000000 30.974 > 37 39 P 0.09940390063501 0.40769054410250 0.33333333333333 30.974 > 37 40 P 0.59940390063501 0.40769054410250 0.33333333333333 30.974 > 37 41 P 0.09940390063501 0.40769054410250 0.66666666666667 30.974 > 37 42 P 0.59940390063501 0.40769054410250 0.66666666666667 30.974 > 37 43 P 0.15059609936499 0.09230945589750 0.16666666666667 30.974 > 43 44 P 0.65059609936499 0.09230945589750 0.16666666666667 30.974 > 43 45 P 0.15059609936499 0.09230945589750 0.50000000000000 30.974 > 43 46 P 0.65059609936499 0.09230945589750 0.50000000000000 30.974 > 43 47 P 0.15059609936499 0.09230945589750 0.83333333333333 30.974 > 43 48 P 0.65059609936499 0.09230945589750 0.83333333333333 30.974 > 43 49 P 0.09940390063501 0.59230945589751 0.16666666666667 30.974 > 25 50 P 0.59940390063501 0.59230945589751 0.16666666666667 30.974 > 25 51 P 0.09940390063501 0.59230945589751 0.50000000000000 30.974 > 25 52 P 0.59940390063501 0.59230945589751 0.50000000000000 30.974 > 25 53 P 0.09940390063501 0.59230945589751 0.83333333333333 30.974 > 25 54 P 0.59940390063501 0.59230945589751 0.83333333333333 30.974 > 25 55 P 0.15059609936499 0.90769054410249 0.00000000000000 30.974 > 31 56 P 0.65059609936499 0.90769054410249 0.00000000000000 30.974 > 31 57 P 0.15059609936499 0.90769054410249 0.33333333333333 30.974 > 31 58 P 0.65059609936499 0.90769054410249 0.33333333333333 30.974 > 31 59 P 0.15059609936499 0.90769054410249 0.66666666666667 30.974 > 31 60 P 0.65059609936499 0.90769054410249 0.66666666666667 30.974 > 31 61 P 0.34940390063501 0.90769054410249 0.16666666666667 30.974 > 37 62 P 0.84940390063501 0.90769054410249 0.16666666666667 30.974 > 37 63 P 0.34940390063501 0.90769054410249 0.50000000000000 30.974 > 37 64 P 0.84940390063501 0.90769054410249 0.50000000000000 30.974 > 37 65 P 0.34940390063501 0.90769054410249 0.83333333333333 30.974 > 37 66 P 0.84940390063501 0.90769054410249 0.83333333333333 30.974 > 37 67 P 0.40059609936499 0.59230945589751 0.00000000000000 30.974 > 43 68 P 0.90059609936499 0.59230945589751 0.00000000000000 30.974 > 43 69 P 0.40059609936499 0.59230945589751 0.33333333333333 30.974 > 43 70 P 0.90059609936499 0.59230945589751 0.33333333333333 30.974 > 43 71 P 0.40059609936499 0.59230945589751 0.66666666666667 30.974 > 43 72 P 0.90059609936499 0.59230945589751 0.66666666666667 30.974 > 43 73 K 0.37210841859238 0.32533828737421 0.00000000000000 39.098 > 73 74 K 0.87210841859238 0.32533828737421 0.00000000000000 39.098 > 73 75 K 0.37210841859238 0.32533828737421 0.33333333333333 39.098 > 73 76 K 0.87210841859238 0.32533828737421 0.33333333333333 39.098 > 73 77 K 0.37210841859238 0.32533828737421 0.66666666666667 39.098 > 73 78 K 0.87210841859238 0.32533828737421 0.66666666666667 39.098 > 73 79 K 0.37789158140762 0.17466171262579 0.16666666666667 39.098 > 79 80 K 0.87789158140762 0.17466171262579 0.16666666666667 39.098 > 79 81 K 0.37789158140762 0.17466171262579 0.50000000000000 39.098 > 79 82 K 0.87789158140762 0.17466171262579 0.50000000000000 39.098 > 79 83 K 0.37789158140762 0.17466171262579 0.83333333333333 39.098 > 79 84 K 0.87789158140762 0.17466171262579 0.83333333333333 39.098 > 79 85 K 0.12210841859238 0.17466171262579 0.00000000000000 39.098 > 85 86 K 0.62210841859238 0.17466171262579 0.00000000000000 39.098 > 85 87 K 0.12210841859238 0.17466171262579 0.33333333333333 39.098 > 85 88 K 0.62210841859238 0.17466171262579 0.33333333333333 39.098 > 85 89 K 0.12210841859238 0.17466171262579 0.66666666666667 39.098 > 85 90 K 0.62210841859238 0.17466171262579 0.66666666666667 39.098 > 85 91 K 0.12789158140762 0.32533828737421 0.16666666666667 39.098 > 91 92 K 0.62789158140762 0.32533828737421 0.16666666666667 39.098 > 91 93 K 0.12789158140762 0.32533828737421 0.50000000000000 39.098 > 91 94 K 0.62789158140762 0.32533828737421 0.50000000000000 39.098 > 91 95 K 0.12789158140762 0.32533828737421 0.83333333333333 39.098 > 91 96 K 0.62789158140762 0.32533828737421 0.83333333333333 39.098 > 91 97 K 0.12210841859238 0.82533828737421 0.16666666666667 39.098 > 73 98 K 0.62210841859238 0.82533828737421 0.16666666666667 39.098 > 73 99 K 0.12210841859238 0.82533828737421 0.50000000000000 39.098 > 73 100 K 0.62210841859238 0.82533828737421 0.50000000000000 39.098 > 73 101 K 0.12210841859238 0.82533828737421 0.83333333333333 39.098 > 73 102 K 0.62210841859238 0.82533828737421 0.83333333333333 39.098 > 73 103 K 0.12789158140762 0.67466171262579 0.00000000000000 39.098 > 79 104 K 0.62789158140762 0.67466171262579 0.00000000000000 39.098 > 79 105 K 0.12789158140762 0.67466171262579 0.33333333333333 39.098 > 79 106 K 0.62789158140762 0.67466171262579 0.33333333333333 39.098 > 79 107 K 0.12789158140762 0.67466171262579 0.66666666666667 39.098 > 79 108 K 0.62789158140762 0.67466171262579 0.66666666666667 39.098 > 79 109 K 0.37210841859238 0.67466171262579 0.16666666666667 39.098 > 85 110 K 0.87210841859238 0.67466171262579 0.16666666666667 39.098 > 85 111 K 0.37210841859238 0.67466171262579 0.50000000000000 39.098 > 85 112 K 0.87210841859238 0.67466171262579 0.50000000000000 39.098 > 85 113 K 0.37210841859238 0.67466171262579 0.83333333333333 39.098 > 85 114 K 0.87210841859238 0.67466171262579 0.83333333333333 39.098 > 85 115 K 0.37789158140762 0.82533828737421 0.00000000000000 39.098 > 91 116 K 0.87789158140762 0.82533828737421 0.00000000000000 39.098 > 91 117 K 0.37789158140762 0.82533828737421 0.33333333333333 39.098 > 91 118 K 0.87789158140762 0.82533828737421 0.33333333333333 39.098 > 91 119 K 0.37789158140762 0.82533828737421 0.66666666666667 39.098 > 91 120 K 0.87789158140762 0.82533828737421 0.66666666666667 39.098 > 91 121 Ga 0.25000000000000 0.00000000000000 0.25000000000000 69.723 > 121 122 Ga 0.75000000000000 0.00000000000000 0.25000000000000 69.723 > 121 123 Ga 0.25000000000000 0.00000000000000 0.58333333333333 69.723 > 121 124 Ga 0.75000000000000 0.00000000000000 0.58333333333333 69.723 > 121 125 Ga 0.25000000000000 0.00000000000000 0.91666666666667 69.723 > 121 126 Ga 0.75000000000000 0.00000000000000 0.91666666666667 69.723 > 121 127 Ga 0.25000000000000 0.00000000000000 0.08333333333333 69.723 > 127 128 Ga 0.75000000000000 0.00000000000000 0.08333333333333 69.723 > 127 129 Ga 0.25000000000000 0.00000000000000 0.41666666666667 69.723 > 127 130 Ga 0.75000000000000 0.00000000000000 0.41666666666667 69.723 > 127 131 Ga 0.25000000000000 0.00000000000000 0.75000000000000 69.723 > 127 132 Ga 0.75000000000000 0.00000000000000 0.75000000000000 69.723 > 127 133 Ga 0.00000000000000 0.50000000000000 0.08333333333333 69.723 > 121 134 Ga 0.50000000000000 0.50000000000000 0.08333333333333 69.723 > 121 135 Ga 0.00000000000000 0.50000000000000 0.41666666666667 69.723 > 121 136 Ga 0.50000000000000 0.50000000000000 0.41666666666667 69.723 > 121 137 Ga 0.00000000000000 0.50000000000000 0.75000000000000 69.723 > 121 138 Ga 0.50000000000000 0.50000000000000 0.75000000000000 69.723 > 121 139 Ga 0.00000000000000 0.50000000000000 0.25000000000000 69.723 > 127 140 Ga 0.50000000000000 0.50000000000000 0.25000000000000 69.723 > 127 141 Ga 0.00000000000000 0.50000000000000 0.58333333333333 69.723 > 127 142 Ga 0.50000000000000 0.50000000000000 0.58333333333333 69.723 > 127 143 Ga 0.00000000000000 0.50000000000000 0.91666666666667 69.723 > 127 144 Ga 0.50000000000000 0.50000000000000 0.91666666666667 69.723 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.1953390 0.0000000 0.0000000 0.0000000 5.7848899 0.0000000 0.0000000 0.0000000 8.3110173 -------------------------- Born effective charges -------------------------- 1 Na 1.3950010 0.0000000 0.0000000 0.0000000 0.2632537 0.0000000 0.0000000 0.0000000 0.8582818 2 Na 1.3950010 0.0000000 0.0000000 0.0000000 0.2632537 0.0000000 0.0000000 0.0000000 0.8582818 3 P -2.4432678 -0.6937461 0.0000000 -0.5069075 -1.9628376 0.0000000 0.0000000 0.0000000 -3.4031873 4 P -2.4432678 -0.6937461 0.0000000 -0.5069075 -1.9628376 0.0000000 0.0000000 0.0000000 -3.4031873 5 P -2.4432678 0.6937461 0.0000000 0.5069075 -1.9628376 0.0000000 0.0000000 0.0000000 -3.4031873 6 P -2.4432678 0.6937461 0.0000000 0.5069075 -1.9628376 0.0000000 0.0000000 0.0000000 -3.4031873 7 K 1.0305245 0.2838173 0.0000000 0.1261566 1.3508478 0.0000000 0.0000000 0.0000000 1.1349200 8 K 1.0305245 0.2838173 0.0000000 0.1261566 1.3508478 0.0000000 0.0000000 0.0000000 1.1349200 9 K 1.0305245 -0.2838173 0.0000000 -0.1261566 1.3508478 0.0000000 0.0000000 0.0000000 1.1349200 10 K 1.0305245 -0.2838173 0.0000000 -0.1261566 1.3508478 0.0000000 0.0000000 0.0000000 1.1349200 11 Ga 1.4304856 0.0000000 0.0000000 0.0000000 0.9607258 0.0000000 0.0000000 0.0000000 3.6782527 12 Ga 1.4304856 0.0000000 0.0000000 0.0000000 0.9607258 0.0000000 0.0000000 0.0000000 3.6782527 ---------------------------------------------------------------------------- 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[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 121, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 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 (yxz) -0.00000000 (yxz) -0.00000000 (yzx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xy) 0.00000000 (xy) 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 23:26:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:26:16]------------------------- 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 1 3] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ibam (72) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.282498365000000 7.222875060000000 3.175028269999999 b 3.282498365000000 -7.222875060000000 3.175028269999999 c 3.282498365000000 7.222875060000000 -3.175028269999999 Atomic positions (fractional): 1 Na 0.25000000000000 0.25000000000000 0.00000000000000 22.990 2 Na 0.75000000000000 0.75000000000000 0.00000000000000 22.990 3 P 0.09230945589750 0.69880780127001 0.79111725716752 30.974 4 P 0.90769054410249 0.30119219872999 0.20888274283248 30.974 5 P 0.40769054410250 0.19880780127001 0.60649834537251 30.974 6 P 0.59230945589750 0.80119219872999 0.39350165462749 30.974 7 K 0.32533828737421 0.74421683718476 0.06955512455897 39.098 8 K 0.67466171262579 0.25578316281524 0.93044487544103 39.098 9 K 0.17466171262579 0.24421683718476 0.41887854981055 39.098 10 K 0.82533828737421 0.75578316281524 0.58112145018945 39.098 11 Ga 0.75000000000000 0.25000000000000 0.50000000000000 69.723 12 Ga 0.25000000000000 0.75000000000000 0.50000000000000 69.723 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.129993460000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.445750120000000 0.000000000000000 c 0.000000000000000 0.000000000000000 19.050169619999998 Atomic positions (fractional): 1 Na 0.00000000000000 0.00000000000000 0.08333333333333 22.990 > 1 2 Na 0.50000000000000 0.00000000000000 0.08333333333333 22.990 > 1 3 Na 0.00000000000000 0.00000000000000 0.41666666666667 22.990 > 1 4 Na 0.50000000000000 0.00000000000000 0.41666666666667 22.990 > 1 5 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 1 6 Na 0.50000000000000 0.00000000000000 0.75000000000000 22.990 > 1 7 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 7 8 Na 0.50000000000000 0.00000000000000 0.25000000000000 22.990 > 7 9 Na 0.00000000000000 0.00000000000000 0.58333333333333 22.990 > 7 10 Na 0.50000000000000 0.00000000000000 0.58333333333333 22.990 > 7 11 Na 0.00000000000000 0.00000000000000 0.91666666666667 22.990 > 7 12 Na 0.50000000000000 0.00000000000000 0.91666666666667 22.990 > 7 13 Na 0.25000000000000 0.50000000000000 0.25000000000000 22.990 > 1 14 Na 0.75000000000000 0.50000000000000 0.25000000000000 22.990 > 1 15 Na 0.25000000000000 0.50000000000000 0.58333333333333 22.990 > 1 16 Na 0.75000000000000 0.50000000000000 0.58333333333333 22.990 > 1 17 Na 0.25000000000000 0.50000000000000 0.91666666666667 22.990 > 1 18 Na 0.75000000000000 0.50000000000000 0.91666666666667 22.990 > 1 19 Na 0.25000000000000 0.50000000000000 0.08333333333333 22.990 > 7 20 Na 0.75000000000000 0.50000000000000 0.08333333333333 22.990 > 7 21 Na 0.25000000000000 0.50000000000000 0.41666666666667 22.990 > 7 22 Na 0.75000000000000 0.50000000000000 0.41666666666667 22.990 > 7 23 Na 0.25000000000000 0.50000000000000 0.75000000000000 22.990 > 7 24 Na 0.75000000000000 0.50000000000000 0.75000000000000 22.990 > 7 25 P 0.34940390063501 0.09230945589750 0.00000000000000 30.974 > 25 26 P 0.84940390063501 0.09230945589750 0.00000000000000 30.974 > 25 27 P 0.34940390063501 0.09230945589750 0.33333333333333 30.974 > 25 28 P 0.84940390063501 0.09230945589750 0.33333333333333 30.974 > 25 29 P 0.34940390063501 0.09230945589750 0.66666666666667 30.974 > 25 30 P 0.84940390063501 0.09230945589750 0.66666666666667 30.974 > 25 31 P 0.40059609936499 0.40769054410250 0.16666666666667 30.974 > 31 32 P 0.90059609936499 0.40769054410250 0.16666666666667 30.974 > 31 33 P 0.40059609936499 0.40769054410250 0.50000000000000 30.974 > 31 34 P 0.90059609936499 0.40769054410250 0.50000000000000 30.974 > 31 35 P 0.40059609936499 0.40769054410250 0.83333333333333 30.974 > 31 36 P 0.90059609936499 0.40769054410250 0.83333333333333 30.974 > 31 37 P 0.09940390063501 0.40769054410250 0.00000000000000 30.974 > 37 38 P 0.59940390063501 0.40769054410250 0.00000000000000 30.974 > 37 39 P 0.09940390063501 0.40769054410250 0.33333333333333 30.974 > 37 40 P 0.59940390063501 0.40769054410250 0.33333333333333 30.974 > 37 41 P 0.09940390063501 0.40769054410250 0.66666666666667 30.974 > 37 42 P 0.59940390063501 0.40769054410250 0.66666666666667 30.974 > 37 43 P 0.15059609936499 0.09230945589750 0.16666666666667 30.974 > 43 44 P 0.65059609936499 0.09230945589750 0.16666666666667 30.974 > 43 45 P 0.15059609936499 0.09230945589750 0.50000000000000 30.974 > 43 46 P 0.65059609936499 0.09230945589750 0.50000000000000 30.974 > 43 47 P 0.15059609936499 0.09230945589750 0.83333333333333 30.974 > 43 48 P 0.65059609936499 0.09230945589750 0.83333333333333 30.974 > 43 49 P 0.09940390063501 0.59230945589751 0.16666666666667 30.974 > 25 50 P 0.59940390063501 0.59230945589751 0.16666666666667 30.974 > 25 51 P 0.09940390063501 0.59230945589751 0.50000000000000 30.974 > 25 52 P 0.59940390063501 0.59230945589751 0.50000000000000 30.974 > 25 53 P 0.09940390063501 0.59230945589751 0.83333333333333 30.974 > 25 54 P 0.59940390063501 0.59230945589751 0.83333333333333 30.974 > 25 55 P 0.15059609936499 0.90769054410249 0.00000000000000 30.974 > 31 56 P 0.65059609936499 0.90769054410249 0.00000000000000 30.974 > 31 57 P 0.15059609936499 0.90769054410249 0.33333333333333 30.974 > 31 58 P 0.65059609936499 0.90769054410249 0.33333333333333 30.974 > 31 59 P 0.15059609936499 0.90769054410249 0.66666666666667 30.974 > 31 60 P 0.65059609936499 0.90769054410249 0.66666666666667 30.974 > 31 61 P 0.34940390063501 0.90769054410249 0.16666666666667 30.974 > 37 62 P 0.84940390063501 0.90769054410249 0.16666666666667 30.974 > 37 63 P 0.34940390063501 0.90769054410249 0.50000000000000 30.974 > 37 64 P 0.84940390063501 0.90769054410249 0.50000000000000 30.974 > 37 65 P 0.34940390063501 0.90769054410249 0.83333333333333 30.974 > 37 66 P 0.84940390063501 0.90769054410249 0.83333333333333 30.974 > 37 67 P 0.40059609936499 0.59230945589751 0.00000000000000 30.974 > 43 68 P 0.90059609936499 0.59230945589751 0.00000000000000 30.974 > 43 69 P 0.40059609936499 0.59230945589751 0.33333333333333 30.974 > 43 70 P 0.90059609936499 0.59230945589751 0.33333333333333 30.974 > 43 71 P 0.40059609936499 0.59230945589751 0.66666666666667 30.974 > 43 72 P 0.90059609936499 0.59230945589751 0.66666666666667 30.974 > 43 73 K 0.37210841859238 0.32533828737421 0.00000000000000 39.098 > 73 74 K 0.87210841859238 0.32533828737421 0.00000000000000 39.098 > 73 75 K 0.37210841859238 0.32533828737421 0.33333333333333 39.098 > 73 76 K 0.87210841859238 0.32533828737421 0.33333333333333 39.098 > 73 77 K 0.37210841859238 0.32533828737421 0.66666666666667 39.098 > 73 78 K 0.87210841859238 0.32533828737421 0.66666666666667 39.098 > 73 79 K 0.37789158140762 0.17466171262579 0.16666666666667 39.098 > 79 80 K 0.87789158140762 0.17466171262579 0.16666666666667 39.098 > 79 81 K 0.37789158140762 0.17466171262579 0.50000000000000 39.098 > 79 82 K 0.87789158140762 0.17466171262579 0.50000000000000 39.098 > 79 83 K 0.37789158140762 0.17466171262579 0.83333333333333 39.098 > 79 84 K 0.87789158140762 0.17466171262579 0.83333333333333 39.098 > 79 85 K 0.12210841859238 0.17466171262579 0.00000000000000 39.098 > 85 86 K 0.62210841859238 0.17466171262579 0.00000000000000 39.098 > 85 87 K 0.12210841859238 0.17466171262579 0.33333333333333 39.098 > 85 88 K 0.62210841859238 0.17466171262579 0.33333333333333 39.098 > 85 89 K 0.12210841859238 0.17466171262579 0.66666666666667 39.098 > 85 90 K 0.62210841859238 0.17466171262579 0.66666666666667 39.098 > 85 91 K 0.12789158140762 0.32533828737421 0.16666666666667 39.098 > 91 92 K 0.62789158140762 0.32533828737421 0.16666666666667 39.098 > 91 93 K 0.12789158140762 0.32533828737421 0.50000000000000 39.098 > 91 94 K 0.62789158140762 0.32533828737421 0.50000000000000 39.098 > 91 95 K 0.12789158140762 0.32533828737421 0.83333333333333 39.098 > 91 96 K 0.62789158140762 0.32533828737421 0.83333333333333 39.098 > 91 97 K 0.12210841859238 0.82533828737421 0.16666666666667 39.098 > 73 98 K 0.62210841859238 0.82533828737421 0.16666666666667 39.098 > 73 99 K 0.12210841859238 0.82533828737421 0.50000000000000 39.098 > 73 100 K 0.62210841859238 0.82533828737421 0.50000000000000 39.098 > 73 101 K 0.12210841859238 0.82533828737421 0.83333333333333 39.098 > 73 102 K 0.62210841859238 0.82533828737421 0.83333333333333 39.098 > 73 103 K 0.12789158140762 0.67466171262579 0.00000000000000 39.098 > 79 104 K 0.62789158140762 0.67466171262579 0.00000000000000 39.098 > 79 105 K 0.12789158140762 0.67466171262579 0.33333333333333 39.098 > 79 106 K 0.62789158140762 0.67466171262579 0.33333333333333 39.098 > 79 107 K 0.12789158140762 0.67466171262579 0.66666666666667 39.098 > 79 108 K 0.62789158140762 0.67466171262579 0.66666666666667 39.098 > 79 109 K 0.37210841859238 0.67466171262579 0.16666666666667 39.098 > 85 110 K 0.87210841859238 0.67466171262579 0.16666666666667 39.098 > 85 111 K 0.37210841859238 0.67466171262579 0.50000000000000 39.098 > 85 112 K 0.87210841859238 0.67466171262579 0.50000000000000 39.098 > 85 113 K 0.37210841859238 0.67466171262579 0.83333333333333 39.098 > 85 114 K 0.87210841859238 0.67466171262579 0.83333333333333 39.098 > 85 115 K 0.37789158140762 0.82533828737421 0.00000000000000 39.098 > 91 116 K 0.87789158140762 0.82533828737421 0.00000000000000 39.098 > 91 117 K 0.37789158140762 0.82533828737421 0.33333333333333 39.098 > 91 118 K 0.87789158140762 0.82533828737421 0.33333333333333 39.098 > 91 119 K 0.37789158140762 0.82533828737421 0.66666666666667 39.098 > 91 120 K 0.87789158140762 0.82533828737421 0.66666666666667 39.098 > 91 121 Ga 0.25000000000000 0.00000000000000 0.25000000000000 69.723 > 121 122 Ga 0.75000000000000 0.00000000000000 0.25000000000000 69.723 > 121 123 Ga 0.25000000000000 0.00000000000000 0.58333333333333 69.723 > 121 124 Ga 0.75000000000000 0.00000000000000 0.58333333333333 69.723 > 121 125 Ga 0.25000000000000 0.00000000000000 0.91666666666667 69.723 > 121 126 Ga 0.75000000000000 0.00000000000000 0.91666666666667 69.723 > 121 127 Ga 0.25000000000000 0.00000000000000 0.08333333333333 69.723 > 127 128 Ga 0.75000000000000 0.00000000000000 0.08333333333333 69.723 > 127 129 Ga 0.25000000000000 0.00000000000000 0.41666666666667 69.723 > 127 130 Ga 0.75000000000000 0.00000000000000 0.41666666666667 69.723 > 127 131 Ga 0.25000000000000 0.00000000000000 0.75000000000000 69.723 > 127 132 Ga 0.75000000000000 0.00000000000000 0.75000000000000 69.723 > 127 133 Ga 0.00000000000000 0.50000000000000 0.08333333333333 69.723 > 121 134 Ga 0.50000000000000 0.50000000000000 0.08333333333333 69.723 > 121 135 Ga 0.00000000000000 0.50000000000000 0.41666666666667 69.723 > 121 136 Ga 0.50000000000000 0.50000000000000 0.41666666666667 69.723 > 121 137 Ga 0.00000000000000 0.50000000000000 0.75000000000000 69.723 > 121 138 Ga 0.50000000000000 0.50000000000000 0.75000000000000 69.723 > 121 139 Ga 0.00000000000000 0.50000000000000 0.25000000000000 69.723 > 127 140 Ga 0.50000000000000 0.50000000000000 0.25000000000000 69.723 > 127 141 Ga 0.00000000000000 0.50000000000000 0.58333333333333 69.723 > 127 142 Ga 0.50000000000000 0.50000000000000 0.58333333333333 69.723 > 127 143 Ga 0.00000000000000 0.50000000000000 0.91666666666667 69.723 > 127 144 Ga 0.50000000000000 0.50000000000000 0.91666666666667 69.723 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.1953390 0.0000000 0.0000000 0.0000000 5.7848899 0.0000000 0.0000000 0.0000000 8.3110173 -------------------------- Born effective charges -------------------------- 1 Na 1.3950010 0.0000000 0.0000000 0.0000000 0.2632537 0.0000000 0.0000000 0.0000000 0.8582818 2 Na 1.3950010 0.0000000 0.0000000 0.0000000 0.2632537 0.0000000 0.0000000 0.0000000 0.8582818 3 P -2.4432678 -0.6937461 0.0000000 -0.5069075 -1.9628376 0.0000000 0.0000000 0.0000000 -3.4031873 4 P -2.4432678 -0.6937461 0.0000000 -0.5069075 -1.9628376 0.0000000 0.0000000 0.0000000 -3.4031873 5 P -2.4432678 0.6937461 0.0000000 0.5069075 -1.9628376 0.0000000 0.0000000 0.0000000 -3.4031873 6 P -2.4432678 0.6937461 0.0000000 0.5069075 -1.9628376 0.0000000 0.0000000 0.0000000 -3.4031873 7 K 1.0305245 0.2838173 0.0000000 0.1261566 1.3508478 0.0000000 0.0000000 0.0000000 1.1349200 8 K 1.0305245 0.2838173 0.0000000 0.1261566 1.3508478 0.0000000 0.0000000 0.0000000 1.1349200 9 K 1.0305245 -0.2838173 0.0000000 -0.1261566 1.3508478 0.0000000 0.0000000 0.0000000 1.1349200 10 K 1.0305245 -0.2838173 0.0000000 -0.1261566 1.3508478 0.0000000 0.0000000 0.0000000 1.1349200 11 Ga 1.4304856 0.0000000 0.0000000 0.0000000 0.9607258 0.0000000 0.0000000 0.0000000 3.6782527 12 Ga 1.4304856 0.0000000 0.0000000 0.0000000 0.9607258 0.0000000 0.0000000 0.0000000 3.6782527 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yxz) -0.00000000 (yxz) -0.00000000 (yzx) 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 ... Generalized regular grid: [ 1 8 48 ] Grid generation matrix: [ 0 8 8 ] [ 3 0 3 ] [ 8 8 0 ] 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: 0.62, Number of G-points: 295, Lambda: 0.17 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/82) ======================= 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 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 82 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 2.416 ( 0.000 0.000 0.000) 0.000 2.476 ( 0.000 0.000 0.000) 0.000 2.716 ( 0.000 0.000 0.000) 0.000 2.752 ( 0.000 0.000 0.000) 0.000 2.815 ( 0.000 0.000 0.000) 0.000 2.912 ( 0.000 0.000 0.000) 0.000 2.914 ( 0.000 0.000 0.000) 0.000 3.044 ( 0.000 0.000 0.000) 0.000 3.120 ( 0.000 0.000 0.000) 0.000 3.764 ( 0.000 0.000 0.000) 0.000 3.810 ( 0.000 0.000 0.000) 0.000 3.918 ( 0.000 0.000 0.000) 0.000 4.054 ( 0.000 0.000 0.000) 0.000 4.267 ( 0.000 0.000 0.000) 0.000 4.349 ( 0.000 0.000 0.000) 0.000 4.480 ( 0.000 0.000 0.000) 0.000 4.839 ( 0.000 0.000 0.000) 0.000 4.889 ( 0.000 0.000 0.000) 0.000 5.155 ( 0.000 0.000 0.000) 0.000 5.239 ( 0.000 0.000 0.000) 0.000 5.461 ( 0.000 0.000 0.000) 0.000 6.173 ( 0.000 0.000 0.000) 0.000 6.868 ( 0.000 0.000 0.000) 0.000 6.971 ( 0.000 0.000 0.000) 0.000 7.073 ( 0.000 0.000 0.000) 0.000 7.273 ( 0.000 0.000 0.000) 0.000 7.506 ( 0.000 0.000 0.000) 0.000 7.563 ( 0.000 0.000 0.000) 0.000 7.771 ( 0.000 0.000 0.000) 0.000 7.853 ( 0.000 0.000 0.000) 0.000 8.186 ( 0.000 0.000 0.000) 0.000 8.268 ( 0.000 0.000 0.000) 0.000 8.536 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/82) ======================= q-point: (-0.12 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.667 ( 19.141 0.000 -18.610) 26.697 0.727 ( 15.780 0.000 -20.296) 25.709 1.233 ( 22.803 0.000 -36.485) 43.025 2.399 ( -1.860 -0.000 0.311) 1.886 2.470 ( 1.031 0.000 4.276) 4.399 2.777 ( -3.193 -0.000 -0.039) 3.193 2.806 ( 2.692 0.000 0.428) 2.726 2.811 ( -3.823 -0.000 4.560) 5.951 2.870 ( 2.840 0.000 -0.775) 2.943 2.928 ( 0.632 0.000 1.674) 1.789 2.986 ( -6.627 -0.000 -2.830) 7.206 3.128 ( -4.212 -0.000 -2.639) 4.970 3.608 ( -11.508 -0.000 0.467) 11.518 3.778 ( 1.833 0.000 5.423) 5.724 3.981 ( -4.887 -0.000 0.612) 4.926 4.058 ( 8.735 0.000 4.051) 9.628 4.238 ( -3.689 -0.000 -1.698) 4.061 4.469 ( 1.950 -0.000 -8.316) 8.542 4.499 ( 2.578 0.000 1.333) 2.903 4.818 ( 1.302 0.000 2.745) 3.038 4.917 ( 4.108 0.000 5.152) 6.589 5.264 ( 5.375 0.000 -6.691) 8.582 5.286 ( -2.051 -0.000 -4.643) 5.075 5.442 ( 1.890 0.000 2.394) 3.050 6.149 ( -1.768 -0.000 0.577) 1.860 6.739 ( -6.872 -0.000 6.207) 9.260 6.968 ( 1.282 0.000 8.172) 8.272 7.184 ( 4.943 0.000 11.084) 12.136 7.475 ( -9.230 -0.000 -9.884) 13.524 7.570 ( -0.500 -0.000 -2.368) 2.420 7.689 ( -7.668 -0.000 -12.462) 14.632 7.937 ( -0.869 -0.000 -4.692) 4.772 8.185 ( -3.896 -0.000 1.907) 4.338 8.213 ( 2.923 0.000 0.634) 2.991 8.546 ( 3.638 0.000 3.521) 5.063 8.983 ( -10.344 -0.000 -6.695) 12.322 ======================= Grid point 2 (3/82) ======================= q-point: (-0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.375 ( 14.225 0.000 -15.886) 21.324 1.441 ( 20.154 0.000 -20.444) 28.708 2.169 ( 7.458 0.000 -21.249) 22.520 2.315 ( -6.157 -0.000 0.272) 6.163 2.431 ( 4.486 0.000 1.808) 4.837 2.648 ( -4.995 -0.000 1.798) 5.309 2.729 ( -0.985 -0.000 -0.994) 1.400 2.829 ( 0.827 0.000 2.285) 2.430 2.879 ( -6.149 -0.000 -1.189) 6.263 2.930 ( 5.150 0.000 -0.396) 5.165 2.954 ( 2.389 0.000 1.136) 2.646 3.029 ( -7.729 -0.000 1.780) 7.931 3.419 ( -11.462 -0.000 -4.173) 12.198 3.694 ( 3.642 0.000 6.837) 7.746 3.864 ( -4.507 -0.000 3.037) 5.435 4.076 ( 2.587 0.000 3.511) 4.361 4.213 ( -4.067 -0.000 -2.793) 4.934 4.469 ( -0.857 0.000 5.913) 5.974 4.637 ( 0.330 -0.000 -2.339) 2.362 4.793 ( 1.443 0.000 9.274) 9.385 4.860 ( 3.708 0.000 -5.375) 6.530 5.350 ( -2.986 -0.000 -6.884) 7.504 5.465 ( 4.831 0.000 2.132) 5.280 5.538 ( 5.852 0.000 -4.491) 7.377 6.123 ( -1.536 -0.000 -2.865) 3.251 6.488 ( -3.669 -0.000 3.640) 5.168 6.862 ( 4.879 0.000 7.456) 8.910 7.050 ( 6.367 0.000 14.094) 15.466 7.530 ( -4.244 -0.000 -7.586) 8.692 7.627 ( -3.028 -0.000 -3.713) 4.792 7.725 ( -10.331 -0.000 -8.786) 13.562 7.901 ( -1.296 -0.000 1.284) 1.824 8.145 ( -2.523 -0.000 -2.383) 3.470 8.242 ( 2.665 0.000 2.471) 3.634 8.504 ( 2.772 0.000 7.456) 7.955 8.866 ( -8.868 -0.000 0.257) 8.872 ======================= Grid point 3 (4/82) ======================= q-point: (-0.38 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.876 ( 10.896 0.000 -10.808) 15.347 2.100 ( 1.914 -0.000 -10.855) 11.022 2.273 ( 4.565 0.000 -10.870) 11.790 2.283 ( 4.683 0.000 7.641) 8.962 2.509 ( -3.232 -0.000 -3.519) 4.779 2.549 ( -3.630 -0.000 0.914) 3.744 2.706 ( 4.785 0.000 7.021) 8.497 2.740 ( -5.909 -0.000 7.569) 9.602 2.810 ( -3.775 -0.000 1.951) 4.249 2.854 ( -6.216 -0.000 -5.614) 8.376 2.958 ( 2.772 0.000 2.551) 3.768 3.201 ( 0.963 -0.000 -17.064) 17.091 3.358 ( -6.942 -0.000 -4.708) 8.388 3.661 ( 4.239 0.000 5.253) 6.750 3.692 ( -2.662 -0.000 3.874) 4.700 4.071 ( 2.756 0.000 1.175) 2.996 4.118 ( -4.499 -0.000 10.939) 11.829 4.233 ( -4.876 -0.000 3.533) 6.021 4.646 ( 3.423 0.000 2.186) 4.061 4.718 ( 0.459 0.000 1.502) 1.570 5.090 ( 3.098 0.000 -8.491) 9.039 5.449 ( -1.826 -0.000 -7.463) 7.683 5.459 ( 0.591 0.000 6.119) 6.148 5.579 ( 0.926 0.000 2.556) 2.718 6.249 ( 0.096 -0.000 -11.503) 11.504 6.579 ( 7.501 0.000 -6.102) 9.669 6.852 ( 3.803 0.000 16.156) 16.598 6.858 ( 7.375 0.000 5.662) 9.298 7.501 ( -8.731 -0.000 1.610) 8.879 7.513 ( -9.259 -0.000 -1.583) 9.393 7.751 ( -4.626 -0.000 -11.994) 12.855 8.025 ( 8.959 0.000 -3.528) 9.628 8.125 ( -4.595 -0.000 -2.701) 5.330 8.216 ( 0.945 0.000 3.159) 3.298 8.348 ( 0.519 0.000 10.897) 10.909 8.642 ( -8.922 -0.000 4.920) 10.189 ======================= Grid point 4 (5/82) ======================= q-point: ( 0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.143 ( -1.885 -0.000 -2.080) 2.807 2.143 ( 1.885 0.000 2.080) 2.807 2.308 ( -15.091 -0.000 -0.738) 15.109 2.308 ( 15.091 0.000 0.738) 15.109 2.543 ( -3.766 -0.000 -7.627) 8.506 2.543 ( 3.766 0.000 7.627) 8.506 2.651 ( -4.174 -0.000 -10.154) 10.979 2.651 ( 4.174 0.000 10.154) 10.979 2.802 ( -6.252 -0.000 -3.255) 7.048 2.802 ( 6.252 0.000 3.255) 7.048 3.102 ( -12.668 -0.000 4.174) 13.338 3.102 ( 12.668 0.000 -4.174) 13.338 3.567 ( -2.592 -0.000 -15.288) 15.506 3.567 ( 2.592 0.000 15.288) 15.506 3.752 ( 3.206 0.000 -9.653) 10.171 3.752 ( -3.206 -0.000 9.653) 10.171 4.139 ( -5.551 -0.000 -0.937) 5.630 4.139 ( 5.551 0.000 0.937) 5.630 4.690 ( -3.485 -0.000 -1.048) 3.639 4.690 ( 3.485 0.000 1.048) 3.639 5.290 ( 2.867 0.000 -6.700) 7.287 5.290 ( -2.867 -0.000 6.700) 7.287 5.543 ( -2.493 -0.000 -5.584) 6.115 5.543 ( 2.493 0.000 5.584) 6.115 6.545 ( -1.234 -0.000 -17.903) 17.946 6.545 ( 1.234 0.000 17.903) 17.946 6.833 ( -0.407 -0.000 -7.580) 7.591 6.833 ( 0.407 0.000 7.580) 7.591 7.382 ( -2.744 -0.000 -1.572) 3.162 7.382 ( 2.744 0.000 1.572) 3.162 7.978 ( 3.197 0.000 -9.740) 10.251 7.978 ( -3.197 -0.000 9.740) 10.251 8.184 ( -1.805 -0.000 -1.608) 2.417 8.184 ( 1.805 0.000 1.608) 2.417 8.352 ( 8.037 0.000 -6.962) 10.633 8.352 ( -8.037 -0.000 6.962) 10.633 ======================= Grid point 9 (6/82) ======================= q-point: (-0.35 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.485 ( -0.000 -5.530 -20.626) 21.354 1.750 ( 0.000 -7.058 -18.898) 20.173 2.245 ( -0.000 2.623 5.457) 6.055 2.381 ( 0.000 -2.421 5.065) 5.614 2.426 ( -0.000 5.730 -0.907) 5.801 2.473 ( -0.000 7.980 4.310) 9.070 2.677 ( 0.000 -2.159 -1.541) 2.653 2.747 ( 0.000 -8.371 -21.411) 22.989 3.024 ( -0.000 0.384 -3.731) 3.750 3.046 ( 0.000 -2.569 -0.522) 2.622 3.236 ( 0.000 0.863 5.353) 5.422 3.318 ( 0.000 -7.882 5.352) 9.527 3.325 ( -0.000 5.028 -5.296) 7.302 3.767 ( 0.000 -1.083 9.378) 9.441 3.880 ( 0.000 -5.894 -3.347) 6.778 3.967 ( -0.000 0.732 -2.075) 2.200 4.237 ( -0.000 6.023 1.820) 6.292 4.456 ( 0.000 1.253 17.950) 17.993 4.503 ( -0.000 0.415 -3.799) 3.822 4.672 ( -0.000 1.428 3.024) 3.344 4.944 ( -0.000 0.126 -13.004) 13.005 5.279 ( -0.000 3.060 2.225) 3.784 5.460 ( -0.000 0.235 -5.104) 5.109 5.498 ( -0.000 2.813 -4.413) 5.234 6.197 ( 0.000 -1.293 -2.520) 2.832 6.527 ( 0.000 -0.294 5.901) 5.908 6.538 ( 0.000 -0.675 14.107) 14.123 6.568 ( 0.000 0.023 7.444) 7.444 7.636 ( -0.000 0.890 -2.397) 2.557 7.663 ( 0.000 -2.009 0.217) 2.021 7.990 ( -0.000 7.355 -7.499) 10.504 8.030 ( 0.000 -1.855 3.330) 3.811 8.184 ( -0.000 0.828 0.389) 0.915 8.207 ( 0.000 -3.864 2.616) 4.666 8.546 ( 0.000 -8.224 -5.751) 10.035 8.990 ( -0.000 10.793 2.559) 11.092 ======================= Grid point 10 (7/82) ======================= q-point: (-0.48 -0.02 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.898 ( 2.262 -0.087 -2.097) 3.086 1.924 ( 4.942 1.542 -4.361) 6.768 2.186 ( 0.394 -6.052 -5.379) 8.106 2.311 ( -0.962 0.350 5.835) 5.924 2.363 ( 1.238 2.179 3.705) 4.474 2.404 ( 0.559 4.499 1.212) 4.693 2.713 ( -5.300 -1.524 -0.681) 5.557 2.768 ( -6.203 1.865 2.409) 6.911 3.086 ( 6.343 -2.915 -6.617) 9.619 3.112 ( -0.190 -0.965 4.980) 5.077 3.250 ( -2.192 -2.270 -1.987) 3.729 3.368 ( -2.282 5.745 -1.353) 6.328 3.478 ( -0.041 -3.829 -12.366) 12.945 3.536 ( 0.742 0.450 7.173) 7.225 3.933 ( -4.009 -1.960 -6.919) 8.233 3.986 ( -4.250 2.391 1.953) 5.253 4.127 ( 0.548 -3.463 7.886) 8.630 4.239 ( 1.077 5.462 -1.122) 5.679 4.576 ( 0.500 -0.457 -2.303) 2.400 4.585 ( -0.978 0.169 4.192) 4.308 5.142 ( 0.741 -2.186 -5.883) 6.320 5.181 ( 1.536 0.954 8.857) 9.040 5.516 ( 0.391 -0.976 2.776) 2.968 5.547 ( 1.189 1.430 -1.246) 2.239 6.332 ( 1.971 -0.179 6.781) 7.064 6.333 ( 2.645 -0.145 -7.206) 7.678 6.515 ( 4.108 -0.436 -0.398) 4.150 6.526 ( 4.136 0.430 -0.202) 4.164 7.663 ( 1.299 -1.621 1.050) 2.328 7.706 ( 1.657 1.779 -1.560) 2.889 7.908 ( -3.377 -5.064 4.224) 7.409 8.050 ( -4.513 5.999 -1.766) 7.712 8.166 ( 0.211 -0.622 2.007) 2.111 8.202 ( -0.854 2.602 -5.022) 5.720 8.604 ( -5.179 -10.600 -4.086) 12.485 8.825 ( -6.407 7.609 6.626) 11.952 ======================= Grid point 11 (8/82) ======================= q-point: ( 0.40 -0.02 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.758 ( 4.397 2.687 12.255) 13.294 1.971 ( 4.428 6.809 13.787) 16.002 2.169 ( 0.092 -0.292 0.088) 0.319 2.304 ( 2.843 -5.177 1.810) 6.178 2.379 ( 1.557 -4.629 2.492) 5.483 2.425 ( 0.385 -6.957 6.975) 9.859 2.625 ( 1.582 6.129 -12.319) 13.850 2.884 ( 0.449 0.570 -9.703) 9.730 2.956 ( -6.444 0.814 -0.014) 6.495 3.127 ( -6.428 1.799 12.804) 14.440 3.196 ( -8.055 3.834 -3.000) 9.412 3.291 ( 0.452 -1.092 -0.780) 1.416 3.422 ( 4.349 1.799 -1.467) 4.930 3.642 ( -7.999 4.236 7.630) 11.839 3.771 ( -2.115 3.392 -7.548) 8.541 4.086 ( 0.488 -7.687 -0.683) 7.732 4.186 ( -0.718 3.482 -10.173) 10.776 4.249 ( -4.967 1.219 -4.300) 6.682 4.549 ( 2.906 -3.591 -0.984) 4.723 4.643 ( 3.062 0.458 -1.380) 3.389 5.016 ( 4.319 -0.747 13.309) 14.012 5.253 ( 4.479 -4.698 -1.678) 6.705 5.392 ( -1.027 -2.284 7.019) 7.453 5.608 ( 3.002 1.184 -0.051) 3.227 6.218 ( -0.078 -0.335 6.610) 6.619 6.463 ( 3.315 0.001 -0.139) 3.318 6.712 ( 6.870 -0.145 -6.590) 9.521 6.794 ( 5.973 0.833 -13.880) 15.134 7.607 ( -7.334 -1.234 3.658) 8.288 7.651 ( -2.306 -0.797 1.369) 2.798 7.798 ( -1.607 -0.335 7.345) 7.526 7.948 ( -3.762 1.400 1.437) 4.263 8.209 ( 4.340 0.720 -3.336) 5.521 8.277 ( -1.571 1.676 -3.728) 4.380 8.525 ( -7.715 0.508 4.333) 8.863 8.597 ( -5.593 -2.974 -5.029) 8.089 ======================= Grid point 12 (9/82) ======================= q-point: ( 0.27 -0.02 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.638 ( 8.127 1.773 11.123) 13.889 1.888 ( 9.371 4.156 6.255) 12.008 2.132 ( -1.069 1.239 6.810) 7.004 2.224 ( 1.602 -5.209 7.178) 9.013 2.320 ( 3.237 -1.307 0.671) 3.555 2.451 ( 6.041 -7.885 5.553) 11.380 2.699 ( -4.653 3.515 2.604) 6.386 2.791 ( -7.727 2.018 2.807) 8.465 2.971 ( -1.072 3.526 -8.545) 9.306 3.085 ( -2.456 -0.770 -0.129) 2.578 3.123 ( -0.749 0.356 -4.697) 4.770 3.234 ( -8.747 -1.528 -0.573) 8.898 3.421 ( -2.787 9.025 -3.897) 10.218 3.493 ( -4.657 3.409 -3.995) 7.019 3.856 ( -0.455 1.989 -2.300) 3.075 4.096 ( 1.011 -6.389 3.269) 7.248 4.174 ( 0.311 0.077 0.013) 0.320 4.381 ( 0.064 -0.255 -5.924) 5.930 4.708 ( 0.190 -0.253 -11.106) 11.110 4.752 ( 4.083 0.304 -2.445) 4.769 4.816 ( 2.904 -1.537 13.760) 14.147 5.241 ( 0.708 -2.718 7.707) 8.203 5.411 ( 7.451 -3.995 -3.112) 9.009 5.634 ( 1.429 1.120 2.021) 2.716 6.092 ( -2.155 0.112 3.215) 3.872 6.478 ( 0.165 0.376 3.131) 3.158 6.954 ( 5.559 -0.209 -4.357) 7.066 7.164 ( 3.460 0.360 -12.532) 13.005 7.395 ( -5.747 -1.150 3.327) 6.740 7.485 ( -4.859 -0.612 13.700) 14.549 7.531 ( -5.745 0.064 0.716) 5.789 7.930 ( 3.382 -0.991 0.759) 3.605 8.216 ( -6.685 3.384 5.478) 9.281 8.322 ( 0.782 0.075 -3.629) 3.713 8.487 ( 6.220 -1.725 -5.316) 8.362 8.701 ( -3.582 0.199 -10.437) 11.036 ======================= Grid point 13 (10/82) ======================= q-point: ( 0.15 -0.02 -0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.583 ( 1.116 0.481 7.179) 7.281 1.875 ( -2.856 2.220 4.101) 5.469 2.017 ( -5.354 -1.356 9.201) 10.731 2.113 ( 6.491 2.506 -1.776) 7.181 2.344 ( -0.451 0.048 2.865) 2.900 2.397 ( 4.305 -1.145 6.376) 7.778 2.633 ( 3.920 -4.460 1.517) 6.129 2.715 ( -5.227 0.890 -4.168) 6.745 3.061 ( -1.587 -2.999 -1.501) 3.711 3.071 ( -1.352 1.780 -2.957) 3.707 3.099 ( -1.244 1.237 -1.176) 2.112 3.148 ( -2.844 2.580 -0.884) 3.940 3.431 ( -9.069 -5.203 -5.778) 11.946 3.554 ( 4.407 4.595 0.043) 6.367 3.838 ( 0.223 0.163 0.988) 1.025 4.005 ( 1.039 -1.214 4.500) 4.775 4.279 ( 1.317 -2.382 -6.059) 6.642 4.453 ( 1.729 2.821 -0.646) 3.371 4.604 ( -0.127 -0.644 9.993) 10.014 4.842 ( 1.191 0.958 -2.993) 3.361 4.968 ( 0.491 1.851 -8.754) 8.961 5.145 ( 1.384 -2.312 1.148) 2.929 5.509 ( 0.830 -0.394 6.784) 6.846 5.680 ( 1.869 0.625 -5.308) 5.662 6.034 ( -0.163 -0.261 0.192) 0.362 6.355 ( -1.288 0.198 4.454) 4.640 7.051 ( 0.276 -0.087 -0.781) 0.833 7.173 ( 0.064 -0.441 10.907) 10.916 7.343 ( 0.989 0.876 -0.273) 1.350 7.381 ( 0.023 0.063 -6.289) 6.289 7.476 ( -0.001 -0.391 0.118) 0.409 7.989 ( 2.828 -1.079 1.108) 3.223 8.019 ( -3.835 0.772 1.884) 4.342 8.400 ( -0.493 -0.949 -2.906) 3.097 8.678 ( 2.943 1.119 -3.066) 4.395 8.812 ( -2.113 0.078 -6.243) 6.591 ======================= Grid point 14 (11/82) ======================= q-point: ( 0.02 -0.02 -0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.302 ( -18.131 -0.058 0.000) 18.131 1.638 ( -18.178 -6.097 0.000) 19.173 1.963 ( 1.958 0.574 -0.000) 2.040 2.146 ( -5.543 -0.979 0.000) 5.629 2.242 ( 0.954 5.322 -0.000) 5.407 2.437 ( 5.390 3.638 -0.000) 6.504 2.639 ( -4.113 0.977 0.000) 4.227 2.754 ( 7.573 -3.574 -0.000) 8.374 3.038 ( -1.041 -0.086 0.000) 1.045 3.086 ( -2.590 -2.609 0.000) 3.676 3.124 ( -1.107 -2.906 0.000) 3.109 3.186 ( 9.270 -1.395 -0.000) 9.374 3.359 ( -6.614 -11.118 0.000) 12.936 3.614 ( 7.644 1.291 -0.000) 7.753 3.932 ( -1.944 -0.181 0.000) 1.953 3.949 ( 7.021 2.759 -0.000) 7.544 4.379 ( -4.147 0.914 0.000) 4.246 4.436 ( -0.801 0.048 0.000) 0.803 4.501 ( 2.103 4.331 -0.000) 4.815 4.893 ( -0.909 0.652 0.000) 1.119 5.017 ( 2.834 3.758 -0.000) 4.707 5.269 ( -1.496 -0.897 0.000) 1.744 5.330 ( -2.936 0.097 0.000) 2.938 5.636 ( -10.695 3.614 0.000) 11.289 6.058 ( 2.850 -0.613 -0.000) 2.915 6.434 ( 11.319 -1.470 -0.000) 11.414 7.037 ( -1.308 -0.720 0.000) 1.494 7.088 ( 2.639 0.817 -0.000) 2.763 7.375 ( 1.925 2.007 -0.000) 2.781 7.428 ( -1.825 0.088 0.000) 1.827 7.481 ( 1.118 -0.376 -0.000) 1.180 7.982 ( -1.607 -0.413 0.000) 1.659 8.010 ( 3.411 -0.688 -0.000) 3.479 8.392 ( -3.297 -1.564 0.000) 3.650 8.684 ( -4.842 5.074 0.000) 7.014 8.877 ( 1.863 -2.779 -0.000) 3.345 ======================= Grid point 15 (12/82) ======================= q-point: (-0.10 -0.02 -0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.061 ( -17.803 -4.109 -12.805) 22.311 1.285 ( -20.604 -9.108 -7.016) 23.595 1.875 ( -18.199 -13.331 -19.194) 29.620 2.234 ( 4.182 6.621 0.787) 7.871 2.359 ( 6.933 10.595 -4.257) 13.358 2.522 ( 0.009 7.461 -0.794) 7.503 2.605 ( 0.911 2.272 -1.105) 2.686 2.848 ( 1.165 -1.012 0.770) 1.725 2.988 ( 0.176 -3.998 3.647) 5.414 3.059 ( 0.873 -7.889 2.003) 8.186 3.106 ( 1.336 -4.221 1.512) 4.679 3.203 ( -0.894 -12.058 3.536) 12.597 3.412 ( 12.740 -2.906 -0.814) 13.092 3.794 ( 1.428 2.297 4.884) 5.583 3.847 ( 4.399 0.250 -1.314) 4.598 4.119 ( 4.540 1.997 -1.024) 5.064 4.195 ( -4.934 0.756 2.926) 5.786 4.496 ( -0.948 3.522 0.441) 3.674 4.517 ( -2.732 0.235 -6.334) 6.902 4.822 ( -1.617 2.106 2.985) 3.995 4.974 ( -1.485 1.115 9.579) 9.757 5.193 ( 1.657 3.129 -4.588) 5.795 5.400 ( -6.036 -0.018 -7.228) 9.417 5.441 ( -7.550 5.123 0.243) 9.127 6.121 ( 3.837 -1.561 0.687) 4.199 6.591 ( 8.618 -0.716 4.992) 9.985 7.001 ( -1.728 -0.199 5.970) 6.218 7.274 ( 0.439 1.159 -3.300) 3.525 7.300 ( 1.247 0.382 -2.938) 3.215 7.499 ( 5.198 2.821 -6.534) 8.813 7.556 ( 2.352 0.516 -4.323) 4.949 7.929 ( 0.353 -0.373 1.043) 1.162 8.125 ( 2.113 -1.795 -3.397) 4.384 8.300 ( -3.880 -1.283 1.345) 4.302 8.548 ( -5.319 5.800 1.913) 8.098 8.875 ( 2.358 -1.330 3.258) 4.236 ======================= Grid point 16 (13/82) ======================= q-point: (-0.23 -0.02 -0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.180 ( -8.134 -8.743 -19.043) 22.478 1.321 ( -4.313 -9.195 -22.623) 24.798 2.104 ( -9.128 -8.191 -29.041) 31.524 2.279 ( 0.437 6.094 -1.300) 6.246 2.437 ( 1.014 -0.883 1.641) 2.121 2.565 ( -2.235 10.618 -1.971) 11.028 2.608 ( -0.054 3.173 2.558) 4.076 2.745 ( -0.577 -1.165 7.357) 7.471 2.978 ( 0.846 -4.984 -0.134) 5.057 3.027 ( 1.216 -5.406 2.270) 5.988 3.132 ( 5.959 -3.219 -3.005) 7.409 3.263 ( 4.659 -7.856 0.441) 9.144 3.572 ( -3.768 3.663 10.320) 11.581 3.686 ( 10.733 -3.011 -2.683) 11.465 3.902 ( 1.098 0.851 5.127) 5.312 4.044 ( -5.413 -2.305 0.103) 5.885 4.238 ( 2.317 3.133 -0.695) 3.958 4.448 ( 0.462 2.066 1.221) 2.444 4.648 ( 1.360 0.718 -7.222) 7.384 4.752 ( -0.896 1.382 8.133) 8.298 4.766 ( -2.380 1.331 0.334) 2.748 5.325 ( -3.098 5.464 1.234) 6.402 5.356 ( 1.766 3.826 -7.131) 8.283 5.409 ( -6.639 0.046 -7.046) 9.681 6.169 ( 1.653 -1.711 -0.080) 2.380 6.590 ( 5.938 -0.106 8.057) 10.009 6.782 ( -3.120 -0.064 9.730) 10.218 6.932 ( -6.614 -0.835 14.723) 16.162 7.607 ( -0.141 0.982 -3.497) 3.635 7.618 ( 2.163 -0.839 -3.987) 4.613 7.808 ( 4.742 4.280 -6.909) 9.410 8.003 ( 5.671 0.168 -0.719) 5.719 8.168 ( -2.167 -0.407 -1.830) 2.866 8.251 ( -1.071 -2.668 -1.094) 3.076 8.473 ( 0.243 -1.172 0.519) 1.304 8.925 ( 5.925 8.843 -0.746) 10.671 ======================= Grid point 17 (14/82) ======================= q-point: ( 0.29 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.091 ( -0.000 12.625 18.537) 22.428 1.306 ( -0.000 10.212 24.750) 26.774 1.988 ( 0.000 10.531 36.868) 38.343 2.284 ( 0.000 -7.955 0.101) 7.956 2.467 ( -0.000 2.992 -2.121) 3.668 2.524 ( 0.000 -10.218 -0.422) 10.227 2.608 ( 0.000 -4.830 -4.762) 6.783 2.738 ( -0.000 3.163 -6.630) 7.346 2.987 ( -0.000 4.414 0.296) 4.424 3.042 ( -0.000 7.544 -0.230) 7.547 3.221 ( 0.000 -2.288 4.829) 5.343 3.295 ( -0.000 8.331 -1.585) 8.480 3.526 ( -0.000 -3.500 -11.443) 11.966 3.822 ( -0.000 2.580 1.176) 2.836 3.927 ( -0.000 1.489 -5.446) 5.646 3.940 ( 0.000 -0.525 0.846) 0.995 4.263 ( 0.000 -2.794 -0.340) 2.815 4.452 ( 0.000 -1.681 0.427) 1.734 4.672 ( 0.000 -0.715 13.529) 13.548 4.720 ( 0.000 -2.230 -3.285) 3.970 4.761 ( -0.000 0.402 -10.695) 10.703 5.296 ( 0.000 -5.869 -0.685) 5.908 5.335 ( 0.000 -0.249 6.846) 6.850 5.375 ( 0.000 -4.272 7.414) 8.557 6.186 ( -0.000 2.239 -0.806) 2.379 6.671 ( -0.000 -0.292 -7.862) 7.868 6.750 ( -0.000 0.285 -10.544) 10.548 6.846 ( -0.000 1.136 -16.280) 16.320 7.593 ( 0.000 -0.851 1.903) 2.085 7.650 ( -0.000 1.532 2.067) 2.573 7.854 ( 0.000 -4.301 5.592) 7.055 8.069 ( 0.000 -3.605 0.413) 3.629 8.143 ( 0.000 1.468 5.479) 5.672 8.234 ( -0.000 2.553 0.907) 2.710 8.478 ( -0.000 3.035 0.402) 3.062 8.991 ( 0.000 -12.396 1.963) 12.550 ======================= Grid point 18 (15/82) ======================= q-point: ( 0.17 -0.04 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.819 ( 5.900 14.449 17.165) 23.199 0.934 ( 14.653 13.411 14.623) 24.666 1.499 ( 19.336 19.618 27.415) 38.863 2.267 ( -0.631 -8.592 0.480) 8.629 2.460 ( -2.557 -2.349 -0.580) 3.520 2.532 ( -0.857 -12.471 0.627) 12.517 2.637 ( -1.742 -8.702 1.900) 9.076 2.858 ( -0.200 2.814 -3.200) 4.266 3.000 ( -0.824 7.261 -2.884) 7.856 3.077 ( 1.261 9.206 -1.991) 9.503 3.097 ( -2.390 4.826 0.335) 5.395 3.282 ( -5.608 11.082 -1.584) 12.521 3.639 ( -10.009 1.841 0.271) 10.181 3.768 ( 1.524 -1.260 -6.803) 7.084 3.954 ( -4.378 -2.288 -0.185) 4.943 4.040 ( 8.072 -1.098 0.101) 8.147 4.242 ( -4.707 -1.449 -2.272) 5.424 4.456 ( 1.997 -0.834 7.128) 7.449 4.501 ( -0.964 -0.985 -2.729) 3.057 4.792 ( 1.302 -2.104 -3.099) 3.966 4.924 ( 3.199 0.509 -5.538) 6.416 5.221 ( -0.838 -4.906 5.607) 7.497 5.270 ( 5.437 -0.012 6.214) 8.257 5.360 ( 2.351 -6.612 -2.141) 7.337 6.186 ( -2.661 3.087 -1.471) 4.333 6.738 ( -6.303 -0.141 -6.091) 8.766 6.973 ( 1.217 0.343 -8.630) 8.723 7.196 ( 4.356 0.940 -11.081) 11.943 7.441 ( -9.450 -3.073 14.536) 17.607 7.563 ( -0.948 -0.536 2.490) 2.718 7.618 ( -5.519 -5.333 13.115) 15.196 7.945 ( -0.437 -0.319 3.936) 3.974 8.091 ( 6.788 -3.259 5.128) 9.110 8.232 ( 3.210 0.627 0.254) 3.280 8.487 ( 0.129 -3.261 -0.335) 3.281 8.918 ( -2.163 -1.973 -0.439) 2.960 ======================= Grid point 19 (16/82) ======================= q-point: ( 0.04 -0.04 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.924 ( 19.625 5.934 -0.000) 20.502 1.231 ( 23.727 8.960 -0.000) 25.363 1.653 ( 24.011 17.348 -0.000) 29.622 2.255 ( -0.484 -7.522 0.000) 7.538 2.304 ( -11.993 -11.851 0.000) 16.861 2.510 ( -2.179 -7.406 0.000) 7.720 2.591 ( 1.203 -2.998 -0.000) 3.230 2.848 ( -2.216 3.080 0.000) 3.794 3.042 ( 1.291 4.386 -0.000) 4.572 3.083 ( -4.985 3.927 0.000) 6.346 3.112 ( 0.607 7.428 -0.000) 7.453 3.245 ( 3.790 13.961 -0.000) 14.467 3.411 ( -12.726 2.305 0.000) 12.933 3.779 ( -8.682 -2.400 0.000) 9.008 3.887 ( 2.279 0.374 -0.000) 2.309 4.104 ( -9.298 -1.897 0.000) 9.489 4.249 ( 9.062 -3.503 -0.000) 9.715 4.412 ( 1.680 -0.210 -0.000) 1.693 4.524 ( -0.295 -3.158 0.000) 3.172 4.867 ( 1.721 -1.107 -0.000) 2.046 5.057 ( -0.033 -4.632 -0.000) 4.633 5.215 ( 3.565 0.244 -0.000) 3.574 5.258 ( 4.276 -0.144 -0.000) 4.279 5.451 ( 6.600 -5.648 -0.000) 8.687 6.133 ( -4.388 2.115 0.000) 4.871 6.648 ( -10.168 0.823 0.000) 10.201 7.011 ( 1.357 0.830 -0.000) 1.591 7.151 ( -3.532 -2.417 0.000) 4.280 7.381 ( 2.872 0.373 -0.000) 2.896 7.414 ( -2.053 -2.738 0.000) 3.423 7.509 ( -1.746 0.110 0.000) 1.749 7.943 ( 2.431 0.863 -0.000) 2.580 8.086 ( -3.254 0.167 0.000) 3.258 8.314 ( 4.545 1.305 -0.000) 4.729 8.566 ( 6.730 -6.796 -0.000) 9.564 8.911 ( -1.434 3.109 0.000) 3.424 ======================= Grid point 20 (17/82) ======================= q-point: (-0.08 -0.04 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.412 ( 16.712 -1.768 -10.509) 19.821 1.667 ( 18.042 5.637 -3.072) 19.151 2.061 ( -8.032 -3.539 -6.017) 10.641 2.147 ( 5.161 4.191 -4.987) 8.311 2.297 ( 0.668 -5.937 -3.825) 7.094 2.485 ( -3.960 -4.309 -4.520) 7.394 2.630 ( 2.950 1.288 1.222) 3.443 2.764 ( -7.231 2.399 -0.366) 7.628 3.016 ( 3.055 0.289 1.694) 3.505 3.061 ( 0.719 5.139 3.310) 6.155 3.089 ( 0.776 1.972 2.035) 2.938 3.189 ( -9.217 1.154 -0.792) 9.322 3.286 ( 6.156 8.945 6.139) 12.474 3.670 ( -7.551 -2.308 -2.296) 8.223 3.840 ( 0.277 -0.603 3.692) 3.752 4.040 ( -2.925 -0.873 -4.549) 5.478 4.270 ( 2.269 0.805 5.890) 6.363 4.489 ( -1.509 -3.982 1.436) 4.493 4.575 ( 2.667 0.226 -9.094) 9.480 4.846 ( 0.710 -1.902 2.712) 3.388 4.980 ( -0.528 -2.226 9.849) 10.111 5.167 ( -1.094 -0.231 -2.805) 3.019 5.484 ( 3.166 -0.641 -6.628) 7.373 5.612 ( 8.021 -2.792 1.992) 8.723 6.056 ( -2.541 0.469 -0.163) 2.589 6.429 ( -7.642 1.149 -0.136) 7.729 7.035 ( 1.634 0.012 3.019) 3.433 7.200 ( -2.953 -0.428 -12.680) 13.026 7.357 ( 2.578 0.005 7.067) 7.523 7.400 ( -4.599 -2.069 -2.226) 5.512 7.504 ( -2.686 0.303 -1.852) 3.277 7.948 ( 2.447 -0.204 1.234) 2.748 8.062 ( -3.814 1.923 -3.267) 5.378 8.368 ( 2.844 1.379 2.418) 3.980 8.650 ( 4.625 -4.408 3.534) 7.302 8.827 ( -2.533 1.988 4.793) 5.775 ======================= Grid point 21 (18/82) ======================= q-point: (-0.21 -0.04 0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 194 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.776 ( -4.366 -0.911 -11.706) 12.527 1.952 ( 4.706 0.674 -3.026) 5.635 2.105 ( 1.743 -2.275 -7.137) 7.691 2.286 ( -4.948 0.303 -10.834) 11.914 2.378 ( -0.851 -1.626 -1.408) 2.313 2.556 ( -3.954 4.193 -3.439) 6.712 2.632 ( 1.157 -0.147 -1.242) 1.703 2.663 ( 2.519 -1.700 -1.606) 3.437 2.935 ( 1.722 -1.527 9.430) 9.707 3.012 ( 2.799 2.686 4.530) 5.964 3.084 ( 1.521 4.241 -3.022) 5.425 3.206 ( -2.081 -0.192 -3.454) 4.037 3.282 ( 8.933 4.566 8.782) 13.333 3.502 ( -4.041 -12.263 3.711) 13.434 3.841 ( 1.459 0.184 2.218) 2.661 4.106 ( -0.106 2.989 -4.888) 5.731 4.187 ( -0.680 3.062 2.895) 4.268 4.391 ( -0.924 -1.902 8.150) 8.420 4.713 ( -0.104 -0.810 7.719) 7.762 4.775 ( 0.653 1.866 1.605) 2.546 4.877 ( -2.220 -2.572 -11.241) 11.744 5.263 ( -1.353 1.131 -7.527) 7.731 5.536 ( -4.854 1.583 5.398) 7.430 5.613 ( 2.875 -1.881 -0.668) 3.500 6.072 ( -0.101 0.071 -4.439) 4.441 6.484 ( 0.293 -0.001 -8.335) 8.340 7.023 ( 0.002 0.043 2.200) 2.200 7.196 ( 0.218 -0.082 12.458) 12.460 7.336 ( -1.546 -0.532 -0.261) 1.656 7.437 ( 0.111 0.229 -14.225) 14.227 7.462 ( 0.162 0.231 1.491) 1.518 8.022 ( -5.508 2.285 -2.137) 6.335 8.078 ( 7.208 -1.864 -4.161) 8.529 8.325 ( 0.471 0.579 4.474) 4.536 8.587 ( -1.931 -1.129 6.127) 6.522 8.641 ( 0.553 0.201 10.628) 10.644 ======================= Grid point 22 (19/82) ======================= q-point: (-0.33 -0.04 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.872 ( -7.620 1.142 -11.992) 14.254 2.055 ( -2.592 -2.235 -10.161) 10.722 2.195 ( -3.136 -1.035 1.586) 3.664 2.371 ( -3.744 1.978 -4.777) 6.384 2.391 ( -2.246 3.497 -9.198) 10.094 2.490 ( -3.655 5.460 -0.591) 6.597 2.633 ( 1.591 -7.135 7.822) 10.706 2.815 ( 6.923 -0.291 4.996) 8.542 2.938 ( 6.760 -1.499 2.251) 7.281 2.957 ( -1.719 -0.712 6.968) 7.212 3.083 ( 3.737 -1.024 -4.063) 5.615 3.256 ( 4.568 5.104 1.344) 6.980 3.368 ( 8.476 1.466 -4.873) 9.886 3.535 ( 2.459 -10.952 -6.670) 13.057 3.756 ( 0.009 -2.581 7.084) 7.539 4.097 ( 0.634 5.036 9.545) 10.811 4.137 ( 0.648 1.302 9.224) 9.338 4.207 ( 1.236 -2.124 -1.314) 2.787 4.607 ( -2.987 1.804 0.099) 3.490 4.714 ( -3.269 -0.789 1.724) 3.779 5.093 ( -3.253 0.206 -13.047) 13.448 5.346 ( -4.853 3.700 3.528) 7.049 5.388 ( -0.620 1.775 -6.897) 7.149 5.628 ( 0.635 -1.966 2.436) 3.194 6.222 ( -0.543 0.662 -10.433) 10.468 6.571 ( -7.028 0.296 -5.270) 8.789 6.857 ( -7.587 -0.178 6.113) 9.745 6.884 ( -3.324 -0.631 14.287) 14.682 7.442 ( 8.783 1.231 -2.010) 9.094 7.530 ( 8.761 -0.728 0.607) 8.812 7.754 ( 2.614 -0.124 -12.739) 13.005 7.962 ( -4.381 1.841 -1.989) 5.152 8.243 ( 0.862 -0.885 4.418) 4.587 8.294 ( -0.369 -3.819 0.812) 3.921 8.391 ( 3.270 -0.476 0.973) 3.445 8.491 ( 5.262 3.170 9.842) 11.602 ======================= Grid point 23 (20/82) ======================= q-point: ( 0.54 -0.04 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 194 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.946 ( -3.996 2.715 -1.387) 5.026 2.037 ( -4.662 -4.464 3.496) 7.341 2.231 ( -4.279 4.691 4.024) 7.518 2.310 ( -1.881 -1.036 -3.217) 3.868 2.405 ( -3.168 -1.676 -1.517) 3.891 2.430 ( -1.760 -3.628 -1.044) 4.165 2.633 ( 1.944 2.410 -10.306) 10.761 2.687 ( 2.229 -1.153 7.621) 8.024 2.995 ( 9.904 3.500 -2.890) 10.894 3.075 ( 8.553 -2.898 6.324) 11.025 3.201 ( 2.269 6.811 4.906) 8.695 3.367 ( 0.242 -6.255 -6.150) 8.775 3.498 ( -1.737 3.445 -0.152) 3.861 3.560 ( -1.710 -1.262 6.803) 7.128 3.829 ( 6.486 0.954 13.080) 14.631 3.888 ( 5.850 -3.948 -11.898) 13.833 4.120 ( 0.771 5.410 -2.043) 5.834 4.239 ( 1.046 -4.637 0.340) 4.766 4.579 ( -1.277 1.718 -2.334) 3.167 4.620 ( -3.659 -1.626 0.508) 4.037 5.186 ( -3.563 2.768 5.604) 7.194 5.238 ( -4.004 -1.447 -8.648) 9.639 5.513 ( 0.576 1.495 -5.063) 5.311 5.559 ( -0.015 -2.069 4.359) 4.825 6.394 ( -4.493 0.761 -9.323) 10.377 6.410 ( -5.172 -0.500 8.450) 9.920 6.618 ( -6.392 0.345 1.368) 6.546 6.626 ( -6.056 -0.322 -0.322) 6.073 7.656 ( 4.851 0.606 -0.885) 4.968 7.663 ( 6.127 0.278 -0.241) 6.138 7.897 ( -3.310 1.375 -2.449) 4.341 7.956 ( 3.630 -3.058 2.311) 5.279 8.174 ( -0.382 -0.696 -0.004) 0.794 8.186 ( 0.496 -1.322 2.174) 2.592 8.476 ( 7.645 9.106 3.786) 12.477 8.664 ( 9.825 -6.416 -5.311) 12.880 ======================= Grid point 24 (21/82) ======================= q-point: ( 0.42 -0.04 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.568 ( -8.038 2.850 19.833) 21.589 1.744 ( -0.683 6.884 18.681) 19.921 2.225 ( 1.707 -2.115 -4.379) 5.154 2.375 ( 0.403 0.945 -2.291) 2.511 2.448 ( -1.826 -4.623 -1.184) 5.110 2.482 ( -1.188 -5.712 -6.091) 8.435 2.640 ( 1.928 1.538 1.074) 2.690 2.873 ( -8.946 4.591 19.685) 22.105 2.916 ( 5.915 -0.715 -5.496) 8.106 3.074 ( 0.619 4.409 8.853) 9.909 3.200 ( 4.207 0.723 3.372) 5.440 3.247 ( 6.169 7.628 -2.248) 10.065 3.385 ( -5.332 -5.183 -5.805) 9.434 3.744 ( 5.449 5.056 -4.986) 8.951 3.789 ( 3.925 -1.434 1.840) 4.566 4.030 ( -3.865 3.328 -1.245) 5.250 4.239 ( 0.045 -5.828 -0.496) 5.849 4.377 ( 6.161 -0.628 -10.957) 12.586 4.556 ( -3.632 -1.795 -3.186) 5.154 4.655 ( 1.749 -1.112 -2.608) 3.331 4.961 ( -2.136 -0.004 11.758) 11.950 5.292 ( -1.975 -3.257 -2.887) 4.780 5.480 ( 1.372 -2.627 5.074) 5.877 5.516 ( -4.273 0.108 3.087) 5.272 6.207 ( -0.923 0.690 4.168) 4.324 6.452 ( 2.369 0.301 -5.597) 6.085 6.610 ( -4.163 -0.110 -7.381) 8.475 6.651 ( -6.505 0.807 -12.669) 14.264 7.662 ( -2.138 -1.019 2.457) 3.413 7.666 ( -0.073 1.570 1.058) 1.895 7.946 ( 4.417 -6.308 7.092) 10.469 7.977 ( 5.090 2.605 -2.621) 6.290 8.171 ( -0.046 -0.121 -0.668) 0.681 8.230 ( -1.046 2.210 -3.230) 4.051 8.512 ( 3.441 7.533 4.391) 9.373 8.915 ( 7.240 -9.518 -2.360) 12.189 ======================= Grid point 25 (22/82) ======================= q-point: (-0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.450 ( -0.000 -0.000 -23.465) 23.465 0.607 ( -0.000 -0.000 -30.205) 30.205 0.951 ( -0.000 -0.000 -47.378) 47.378 2.416 ( 0.000 0.000 0.070) 0.070 2.459 ( 0.000 0.000 1.606) 1.606 2.733 ( 0.000 0.000 1.894) 1.894 2.825 ( 0.000 0.000 7.107) 7.107 2.839 ( -0.000 -0.000 -2.359) 2.359 2.855 ( 0.000 0.000 5.520) 5.520 2.935 ( -0.000 -0.000 -0.302) 0.302 3.091 ( -0.000 -0.000 -3.045) 3.045 3.164 ( -0.000 -0.000 -4.237) 4.237 3.759 ( 0.000 0.000 5.606) 5.606 3.762 ( 0.000 0.000 0.081) 0.081 3.918 ( -0.000 -0.000 -0.225) 0.225 4.026 ( 0.000 0.000 3.054) 3.054 4.275 ( -0.000 -0.000 -0.944) 0.944 4.452 ( -0.000 -0.000 -8.962) 8.962 4.468 ( 0.000 0.000 0.688) 0.688 4.805 ( 0.000 0.000 2.832) 2.832 4.872 ( 0.000 0.000 2.392) 2.392 5.211 ( -0.000 -0.000 -5.267) 5.267 5.302 ( -0.000 -0.000 -5.673) 5.673 5.425 ( 0.000 0.000 3.164) 3.164 6.166 ( 0.000 0.000 0.615) 0.615 6.814 ( 0.000 0.000 5.306) 5.306 6.954 ( 0.000 0.000 9.850) 9.850 7.126 ( 0.000 0.000 12.913) 12.913 7.573 ( -0.000 -0.000 -1.031) 1.031 7.577 ( -0.000 -0.000 -4.413) 4.413 7.806 ( -0.000 -0.000 -4.091) 4.091 7.946 ( -0.000 -0.000 -7.662) 7.662 8.183 ( 0.000 0.000 0.276) 0.276 8.230 ( 0.000 0.000 3.696) 3.696 8.506 ( 0.000 0.000 2.793) 2.793 9.178 ( -0.000 -0.000 -0.792) 0.792 ======================= Grid point 26 (23/82) ======================= q-point: (-0.19 -0.06 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.088 ( 15.275 0.000 -23.068) 27.667 1.198 ( 4.082 -0.000 -24.889) 25.222 1.977 ( 11.269 0.000 -36.949) 38.629 2.389 ( -2.034 -0.000 0.877) 2.215 2.390 ( -0.600 0.000 4.524) 4.563 2.675 ( 0.381 0.000 7.872) 7.881 2.719 ( 1.507 0.000 6.019) 6.205 2.764 ( 4.900 0.000 1.743) 5.201 2.913 ( 1.201 0.000 -2.083) 2.405 2.919 ( -2.452 -0.000 -1.737) 3.004 3.055 ( -9.012 -0.000 -4.077) 9.891 3.184 ( -7.363 -0.000 -2.630) 7.819 3.622 ( 3.682 0.000 9.737) 10.410 3.636 ( -10.477 -0.000 -2.676) 10.813 3.915 ( -1.025 0.000 5.892) 5.980 4.008 ( 4.518 0.000 1.449) 4.745 4.278 ( -2.522 -0.000 -2.114) 3.291 4.475 ( 0.228 0.000 1.255) 1.276 4.655 ( -1.812 -0.000 -7.568) 7.782 4.764 ( 1.138 0.000 10.362) 10.425 4.788 ( 3.442 0.000 -2.108) 4.036 5.386 ( 3.455 0.000 0.764) 3.538 5.405 ( -2.457 -0.000 -6.502) 6.950 5.414 ( 5.689 0.000 -5.388) 7.836 6.147 ( -0.940 -0.000 -0.813) 1.243 6.589 ( -6.198 -0.000 8.242) 10.312 6.781 ( 3.360 0.000 9.611) 10.181 6.921 ( 6.780 0.000 14.706) 16.194 7.600 ( -2.726 -0.000 -3.622) 4.534 7.623 ( 1.712 0.000 -2.848) 3.323 7.881 ( -5.678 -0.000 -8.554) 10.267 7.999 ( -6.926 -0.000 0.050) 6.926 8.166 ( 0.506 0.000 -1.234) 1.334 8.195 ( 2.004 0.000 1.232) 2.352 8.459 ( 1.850 0.000 4.748) 5.095 9.061 ( -10.526 -0.000 -1.302) 10.607 ======================= Grid point 27 (24/82) ======================= q-point: (-0.31 -0.06 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.704 ( 6.038 0.000 -16.034) 17.133 1.847 ( 17.558 0.000 -19.974) 26.594 2.232 ( 0.765 0.000 7.161) 7.202 2.318 ( -3.789 -0.000 -0.409) 3.811 2.548 ( 1.681 0.000 6.651) 6.860 2.555 ( -1.415 -0.000 -5.517) 5.695 2.628 ( 3.075 0.000 6.683) 7.356 2.843 ( -2.283 -0.000 7.714) 8.045 2.941 ( -11.521 -0.000 0.509) 11.532 2.953 ( -3.600 -0.000 -6.917) 7.798 3.042 ( -8.525 -0.000 -4.613) 9.692 3.081 ( 10.366 0.000 -19.676) 22.240 3.516 ( -9.185 -0.000 -4.334) 10.156 3.569 ( 5.379 0.000 5.527) 7.713 3.763 ( -3.384 -0.000 4.648) 5.749 4.028 ( 2.117 0.000 2.139) 3.010 4.224 ( -6.143 -0.000 5.929) 8.537 4.313 ( -3.506 -0.000 5.187) 6.261 4.621 ( -1.223 -0.000 2.651) 2.919 4.669 ( 4.236 0.000 3.215) 5.318 5.018 ( 3.978 0.000 -8.402) 9.296 5.398 ( 4.351 0.000 4.923) 6.570 5.482 ( -1.747 -0.000 -6.252) 6.492 5.570 ( 1.383 0.000 1.446) 2.001 6.232 ( 1.591 -0.000 -8.209) 8.361 6.459 ( 3.857 0.000 -0.166) 3.860 6.719 ( 6.777 0.000 6.739) 9.557 6.758 ( 5.871 0.000 14.335) 15.491 7.625 ( -2.536 -0.000 -2.643) 3.663 7.673 ( -6.683 -0.000 -0.625) 6.713 7.887 ( 3.679 0.000 -0.097) 3.680 7.896 ( -9.339 -0.000 -8.401) 12.561 8.192 ( -2.027 -0.000 -1.840) 2.738 8.195 ( 1.234 0.000 1.584) 2.008 8.359 ( -1.587 0.000 6.330) 6.526 8.836 ( -11.167 -0.000 3.063) 11.579 ======================= Grid point 28 (25/82) ======================= q-point: (-0.44 -0.06 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.049 ( 10.856 0.000 1.326) 10.937 2.120 ( 0.703 0.000 0.768) 1.041 2.189 ( -2.525 -0.000 0.242) 2.536 2.438 ( 7.541 0.000 5.780) 9.501 2.531 ( 5.013 0.000 7.572) 9.081 2.537 ( -5.033 -0.000 -1.545) 5.265 2.623 ( -2.847 -0.000 -5.940) 6.587 2.649 ( 7.105 0.000 -4.725) 8.533 2.748 ( -5.557 -0.000 -0.138) 5.559 2.953 ( -8.276 -0.000 -3.682) 9.058 2.998 ( -4.273 -0.000 -3.998) 5.851 3.333 ( -9.792 -0.000 3.220) 10.308 3.518 ( 2.614 0.000 10.693) 11.007 3.601 ( 0.109 -0.000 -15.003) 15.004 3.738 ( -2.332 -0.000 -11.908) 12.134 3.851 ( -7.017 -0.000 10.472) 12.605 4.042 ( 4.158 0.000 1.649) 4.473 4.238 ( -4.494 -0.000 -0.563) 4.529 4.603 ( 4.616 0.000 1.955) 5.013 4.710 ( 1.555 0.000 -0.350) 1.593 5.221 ( 4.173 0.000 -4.899) 6.436 5.314 ( 1.025 0.000 8.974) 9.033 5.498 ( 1.498 0.000 5.606) 5.803 5.579 ( -1.159 -0.000 -5.423) 5.546 6.479 ( 5.092 0.000 15.592) 16.402 6.516 ( 4.086 0.000 -13.574) 14.176 6.749 ( 6.373 0.000 4.073) 7.563 6.749 ( 7.219 0.000 -5.606) 9.140 7.464 ( -9.227 -0.000 1.911) 9.423 7.534 ( -9.886 -0.000 -0.651) 9.907 7.933 ( 0.445 -0.000 -4.328) 4.350 7.993 ( 3.298 0.000 9.312) 9.879 8.186 ( -3.293 -0.000 -3.360) 4.705 8.220 ( -1.827 -0.000 -6.017) 6.289 8.242 ( 3.348 0.000 -2.637) 4.261 8.533 ( -10.666 -0.000 6.042) 12.258 ======================= Grid point 29 (26/82) ======================= q-point: ( 0.44 -0.06 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.996 ( 7.561 0.000 9.551) 12.181 2.047 ( -5.438 -0.000 7.407) 9.188 2.310 ( 5.693 0.000 4.042) 6.982 2.402 ( -5.420 -0.000 -1.990) 5.774 2.434 ( 3.897 0.000 1.393) 4.139 2.458 ( 3.629 0.000 6.297) 7.268 2.719 ( 3.017 0.000 2.146) 3.702 2.743 ( -3.520 -0.000 -11.681) 12.199 2.789 ( -4.142 -0.000 4.992) 6.487 2.841 ( -6.395 -0.000 -6.562) 9.163 3.109 ( -11.147 -0.000 -5.219) 12.308 3.155 ( 6.430 0.000 6.391) 9.066 3.236 ( 3.029 0.000 7.720) 8.293 3.691 ( -1.869 -0.000 -0.905) 2.077 3.731 ( -2.971 -0.000 -4.954) 5.777 4.053 ( 2.949 0.000 -8.445) 8.946 4.142 ( 3.814 0.000 -8.735) 9.532 4.142 ( -4.568 -0.000 0.604) 4.608 4.683 ( 3.959 0.000 -0.767) 4.033 4.715 ( -2.761 -0.000 -1.249) 3.030 5.125 ( -0.352 0.000 10.330) 10.336 5.406 ( 5.006 0.000 -5.534) 7.462 5.407 ( 2.614 0.000 7.998) 8.414 5.622 ( -2.624 -0.000 -2.424) 3.573 6.236 ( 1.278 0.000 12.495) 12.560 6.661 ( 0.929 0.000 9.182) 9.229 6.903 ( -1.530 -0.000 -17.065) 17.134 6.956 ( -0.564 -0.000 -4.749) 4.783 7.359 ( 3.358 0.000 0.754) 3.441 7.419 ( -1.659 -0.000 -2.102) 2.677 7.716 ( -0.486 0.000 14.509) 14.518 8.023 ( 5.307 0.000 1.538) 5.525 8.211 ( -9.816 -0.000 6.147) 11.582 8.231 ( -0.794 -0.000 -4.073) 4.150 8.379 ( -2.750 -0.000 -13.302) 13.583 8.490 ( 7.409 0.000 -6.815) 10.067 ======================= Grid point 30 (27/82) ======================= q-point: ( 0.31 -0.06 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.690 ( -16.951 -0.000 7.375) 18.486 1.785 ( -12.955 -0.000 17.853) 22.059 2.162 ( 7.546 0.000 2.292) 7.887 2.274 ( -3.815 -0.000 10.346) 11.026 2.504 ( -2.388 -0.000 -3.360) 4.122 2.514 ( 6.705 0.000 4.052) 7.835 2.675 ( 4.097 0.000 8.247) 9.209 2.776 ( 8.124 0.000 2.159) 8.406 2.856 ( -2.160 -0.000 -5.485) 5.895 2.915 ( -0.955 -0.000 -8.390) 8.444 3.024 ( -2.197 -0.000 0.763) 2.326 3.071 ( -7.118 -0.000 -6.177) 9.424 3.248 ( 4.659 0.000 5.398) 7.130 3.757 ( -2.978 -0.000 -4.767) 5.621 3.762 ( 4.935 0.000 -0.586) 4.970 4.113 ( -1.488 -0.000 -4.266) 4.518 4.129 ( 4.711 0.000 3.242) 5.719 4.447 ( 1.294 -0.000 -9.725) 9.811 4.669 ( -2.616 -0.000 1.088) 2.834 4.801 ( 0.859 -0.000 -8.073) 8.119 4.915 ( -1.755 0.000 7.277) 7.485 5.296 ( 2.797 0.000 7.871) 8.353 5.560 ( -4.652 -0.000 -3.147) 5.616 5.594 ( 0.390 0.000 0.248) 0.462 6.091 ( 1.647 0.000 4.585) 4.872 6.463 ( -0.754 0.000 4.627) 4.688 6.959 ( -5.036 -0.000 -4.560) 6.794 7.153 ( -4.152 -0.000 -13.326) 13.958 7.454 ( 3.596 0.000 7.412) 8.238 7.514 ( 10.637 0.000 9.042) 13.961 7.517 ( 6.228 0.000 0.175) 6.231 7.961 ( -6.152 -0.000 2.135) 6.512 8.079 ( 4.263 0.000 2.129) 4.765 8.288 ( -2.026 -0.000 -3.637) 4.163 8.563 ( -3.384 -0.000 -9.978) 10.536 8.728 ( 6.091 0.000 -3.834) 7.197 ======================= Grid point 31 (28/82) ======================= q-point: ( 0.19 -0.06 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.078 ( -22.582 -0.000 15.085) 27.157 1.141 ( -24.796 -0.000 6.308) 25.586 1.677 ( -22.016 -0.000 23.979) 32.553 2.336 ( 5.526 0.000 -1.846) 5.826 2.502 ( -2.433 -0.000 -3.806) 4.517 2.599 ( 14.367 0.000 4.905) 15.181 2.666 ( 6.004 0.000 4.014) 7.222 2.895 ( 2.742 0.000 -1.739) 3.247 2.904 ( -4.454 -0.000 -3.130) 5.443 2.966 ( -3.571 -0.000 -2.119) 4.152 2.986 ( -3.083 -0.000 -1.940) 3.643 3.050 ( -0.233 -0.000 -0.318) 0.394 3.376 ( 12.229 0.000 0.130) 12.230 3.819 ( -2.245 -0.000 -5.385) 5.835 3.851 ( 8.201 0.000 3.078) 8.760 4.148 ( 5.299 0.000 3.391) 6.291 4.189 ( -4.877 -0.000 -7.269) 8.753 4.519 ( -2.876 -0.000 7.585) 8.112 4.543 ( -1.618 -0.000 -2.257) 2.777 4.848 ( -1.600 -0.000 -2.320) 2.818 4.993 ( -3.127 -0.000 -10.107) 10.580 5.227 ( 3.804 0.000 5.028) 6.305 5.394 ( -6.958 -0.000 8.200) 10.754 5.509 ( -5.849 -0.000 -1.230) 5.977 6.103 ( 2.872 0.000 -0.223) 2.880 6.582 ( 9.165 0.000 -4.859) 10.373 6.998 ( -1.822 -0.000 -5.246) 5.554 7.282 ( -4.901 -0.000 -8.901) 10.161 7.311 ( 7.137 0.000 13.468) 15.243 7.546 ( 2.234 0.000 3.919) 4.511 7.555 ( 6.703 0.000 7.973) 10.416 7.924 ( -0.032 -0.000 -0.791) 0.792 8.107 ( 3.976 0.000 1.355) 4.200 8.281 ( -3.815 -0.000 -1.410) 4.067 8.628 ( -4.684 -0.000 -4.635) 6.590 8.860 ( 4.027 0.000 0.423) 4.049 ======================= Grid point 32 (29/82) ======================= q-point: ( 0.06 -0.06 -0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.449 ( -24.118 -0.000 0.000) 24.118 0.582 ( -29.783 -0.000 0.000) 29.783 0.715 ( -36.785 -0.000 0.000) 36.785 2.402 ( 1.386 0.000 -0.000) 1.386 2.579 ( 1.811 0.000 -0.000) 1.811 2.682 ( 3.281 0.000 -0.000) 3.281 2.818 ( -5.754 -0.000 0.000) 5.754 2.820 ( 5.227 0.000 -0.000) 5.227 2.919 ( 5.045 0.000 -0.000) 5.045 2.934 ( -2.066 -0.000 0.000) 2.066 2.940 ( -2.691 -0.000 0.000) 2.691 3.097 ( 3.714 0.000 -0.000) 3.714 3.644 ( 13.737 0.000 -0.000) 13.737 3.830 ( -2.074 -0.000 0.000) 2.074 3.977 ( 7.236 0.000 -0.000) 7.236 4.128 ( -10.579 -0.000 0.000) 10.579 4.220 ( 4.657 0.000 -0.000) 4.657 4.377 ( -2.188 -0.000 0.000) 2.188 4.516 ( -3.013 -0.000 0.000) 3.013 4.852 ( -1.298 -0.000 0.000) 1.298 4.971 ( -8.000 -0.000 0.000) 8.000 5.186 ( -3.079 -0.000 0.000) 3.079 5.257 ( 3.218 0.000 -0.000) 3.218 5.469 ( -1.038 -0.000 0.000) 1.038 6.157 ( 1.749 0.000 -0.000) 1.749 6.805 ( 6.388 0.000 -0.000) 6.388 6.979 ( -0.784 -0.000 0.000) 0.784 7.283 ( 4.336 0.000 -0.000) 4.336 7.308 ( -3.177 -0.000 0.000) 3.177 7.493 ( 1.333 0.000 -0.000) 1.333 7.542 ( 1.987 0.000 -0.000) 1.987 7.878 ( -2.408 -0.000 0.000) 2.408 8.207 ( 5.402 0.000 -0.000) 5.402 8.219 ( -3.263 -0.000 0.000) 3.263 8.583 ( -4.199 -0.000 0.000) 4.199 8.868 ( 0.210 0.000 -0.000) 0.210 ======================= Grid point 33 (30/82) ======================= q-point: (-0.42 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.852 ( -0.000 -1.307 -14.599) 14.658 1.896 ( 0.000 2.304 7.875) 8.205 2.186 ( 0.000 -6.502 -4.841) 8.106 2.319 ( 0.000 -2.905 2.077) 3.570 2.355 ( -0.000 3.735 6.032) 7.095 2.405 ( -0.000 7.804 2.029) 8.063 2.789 ( -0.000 -2.649 -9.431) 9.795 2.865 ( 0.000 2.828 10.320) 10.700 2.983 ( 0.000 -3.790 -2.038) 4.304 3.057 ( -0.000 2.468 -0.284) 2.484 3.278 ( 0.000 -4.777 0.784) 4.841 3.404 ( -0.000 4.824 -0.498) 4.849 3.476 ( -0.000 -3.942 -20.274) 20.654 3.539 ( 0.000 0.815 12.033) 12.061 3.972 ( 0.000 -2.714 -4.946) 5.642 4.033 ( -0.000 2.049 -4.620) 5.054 4.114 ( 0.000 -2.482 14.144) 14.360 4.222 ( -0.000 5.785 -1.839) 6.071 4.575 ( 0.000 -1.186 -3.210) 3.422 4.597 ( 0.000 0.618 4.705) 4.745 5.142 ( -0.000 -1.685 -6.305) 6.526 5.171 ( 0.000 0.650 9.103) 9.126 5.508 ( 0.000 -0.663 0.683) 0.952 5.530 ( -0.000 1.054 1.310) 1.681 6.308 ( -0.000 -0.456 -9.156) 9.168 6.316 ( 0.000 0.132 7.960) 7.961 6.474 ( 0.000 -0.402 -1.056) 1.130 6.484 ( -0.000 0.397 0.777) 0.873 7.647 ( 0.000 -1.434 1.408) 2.009 7.682 ( -0.000 1.242 -2.169) 2.499 7.947 ( 0.000 -4.982 4.974) 7.040 8.094 ( -0.000 6.363 -1.059) 6.450 8.165 ( 0.000 -1.377 1.214) 1.836 8.212 ( -0.000 3.273 -5.444) 6.352 8.655 ( 0.000 -11.108 -4.461) 11.970 8.889 ( -0.000 8.075 7.447) 10.985 ======================= Grid point 34 (31/82) ======================= q-point: ( 0.46 -0.08 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.691 ( 2.783 7.246 12.131) 14.402 1.926 ( 0.585 7.486 13.185) 15.173 2.174 ( -0.804 -1.113 4.157) 4.377 2.274 ( 0.389 -6.035 -1.443) 6.217 2.318 ( 3.306 -6.923 2.151) 7.968 2.455 ( -1.149 -0.841 -1.230) 1.881 2.648 ( -4.586 0.916 -3.995) 6.151 2.913 ( -3.229 0.879 -6.999) 7.758 3.020 ( 0.720 5.409 5.514) 7.757 3.177 ( 1.494 4.529 13.501) 14.319 3.230 ( 3.778 -1.487 -6.161) 7.379 3.283 ( 2.490 0.623 -1.702) 3.080 3.407 ( -6.729 4.339 -1.721) 8.190 3.725 ( -1.108 -2.458 -2.890) 3.952 3.849 ( -4.683 1.475 1.688) 5.191 4.083 ( -0.243 -3.885 -1.692) 4.245 4.154 ( 2.956 5.468 -4.296) 7.556 4.360 ( -5.187 -1.025 -11.256) 12.437 4.505 ( 1.619 -2.427 1.205) 3.157 4.622 ( -0.409 -1.489 -2.052) 2.568 4.951 ( 2.112 -0.734 13.654) 13.836 5.193 ( 1.516 -4.642 0.177) 4.886 5.418 ( -1.325 -2.288 6.814) 7.309 5.521 ( 5.367 0.239 3.936) 6.660 6.223 ( -0.321 0.539 3.036) 3.100 6.457 ( -2.495 0.122 -5.688) 6.213 6.607 ( 4.006 -0.110 -7.558) 8.555 6.669 ( 6.899 0.648 -12.826) 14.578 7.630 ( 1.750 -1.141 2.102) 2.964 7.708 ( -1.808 1.163 2.034) 2.959 7.823 ( -1.663 -3.345 3.784) 5.317 8.048 ( -4.271 2.822 1.006) 5.216 8.153 ( 0.935 -1.259 -0.301) 1.597 8.307 ( -1.137 3.815 -2.655) 4.785 8.654 ( -5.340 -2.340 3.879) 7.002 8.688 ( -3.474 -2.142 0.909) 4.182 ======================= Grid point 35 (32/82) ======================= q-point: ( 0.33 -0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 194 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.513 ( 4.154 9.788 12.434) 16.361 1.691 ( 9.830 7.805 12.225) 17.522 2.136 ( 1.249 -2.581 2.937) 4.104 2.246 ( -4.094 -7.410 6.989) 10.977 2.281 ( 0.828 -3.658 3.514) 5.140 2.342 ( 4.858 -10.785 4.004) 12.488 2.757 ( -0.483 6.996 8.572) 11.074 2.854 ( 2.100 5.553 -3.035) 6.667 2.999 ( -4.227 2.603 -2.487) 5.553 3.097 ( -1.306 1.699 -7.403) 7.707 3.243 ( -7.461 4.090 -1.473) 8.635 3.312 ( 0.087 4.421 -3.097) 5.398 3.526 ( -6.412 3.591 -0.242) 7.353 3.560 ( -2.564 0.346 -5.802) 6.353 3.875 ( -1.162 1.215 -2.042) 2.645 4.088 ( -0.979 -6.506 0.015) 6.579 4.174 ( 0.043 2.767 3.219) 4.245 4.384 ( -0.235 -2.170 -2.113) 3.038 4.654 ( 4.275 0.241 1.971) 4.714 4.710 ( -0.334 -1.820 -13.133) 13.263 4.768 ( 2.611 -2.553 8.141) 8.923 5.241 ( -0.683 -3.352 8.107) 8.800 5.272 ( 6.781 -5.792 -0.642) 8.941 5.552 ( 6.751 0.371 5.475) 8.700 6.148 ( -3.475 0.779 0.812) 3.652 6.505 ( -3.210 0.391 -4.297) 5.378 6.853 ( 4.652 -0.336 -7.515) 8.845 7.073 ( 5.864 0.599 -13.397) 14.637 7.507 ( -5.732 -1.051 7.486) 9.487 7.604 ( -4.519 -0.601 8.332) 9.497 7.611 ( -3.763 -2.015 6.109) 7.452 7.930 ( -3.793 0.860 0.157) 3.893 8.261 ( 4.711 2.307 -0.197) 5.249 8.301 ( 0.997 0.197 0.064) 1.018 8.427 ( -2.486 -1.980 3.120) 4.454 8.760 ( -2.372 -0.451 -9.106) 9.420 ======================= Grid point 36 (33/82) ======================= q-point: ( 0.21 -0.08 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.459 ( 8.907 5.280 6.592) 12.274 1.810 ( 12.553 4.758 1.811) 13.546 1.983 ( -0.293 -0.565 8.551) 8.575 2.121 ( -1.484 -3.719 1.878) 4.422 2.272 ( 5.977 -0.033 4.727) 7.621 2.346 ( 2.102 -6.549 2.272) 7.243 2.604 ( 0.191 -2.828 4.882) 5.645 2.848 ( -7.706 3.235 -5.341) 9.918 3.054 ( 1.824 2.655 -0.276) 3.233 3.109 ( -3.411 1.851 -0.867) 3.977 3.197 ( -4.391 3.875 -4.051) 7.121 3.250 ( -10.476 3.524 -0.744) 11.078 3.489 ( 2.832 7.588 -3.931) 9.003 3.613 ( -9.075 -1.770 -4.209) 10.159 3.837 ( -0.098 -0.282 2.652) 2.669 3.998 ( -0.834 -3.120 4.805) 5.789 4.229 ( 3.660 -2.655 -4.511) 6.387 4.427 ( 1.201 -1.281 -0.712) 1.895 4.577 ( 2.899 -0.394 9.673) 10.106 4.807 ( 2.167 -0.922 -3.744) 4.423 4.963 ( 0.008 0.912 -8.374) 8.423 5.116 ( 1.540 -3.854 1.418) 4.386 5.442 ( 6.345 -2.497 1.968) 7.097 5.565 ( 8.303 -1.052 3.076) 8.917 6.070 ( -3.766 0.689 -0.280) 3.839 6.457 ( -7.762 1.097 -0.595) 7.862 7.030 ( 1.565 -0.458 -3.225) 3.614 7.188 ( -1.626 -0.494 12.244) 12.361 7.358 ( 2.268 0.050 -6.695) 7.069 7.366 ( -2.975 -0.748 2.041) 3.685 7.502 ( -2.368 -0.340 1.912) 3.063 7.942 ( 1.440 -0.286 -2.012) 2.491 8.109 ( -5.074 1.765 5.230) 7.497 8.384 ( 2.151 -0.322 -2.473) 3.293 8.567 ( 7.759 -2.004 -2.700) 8.456 8.871 ( -3.073 1.687 -6.267) 7.181 ======================= Grid point 37 (34/82) ======================= q-point: ( 0.08 -0.08 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.512 ( -0.838 -0.919 0.000) 1.244 1.840 ( 2.522 6.021 -0.000) 6.528 1.885 ( -6.334 -1.355 0.000) 6.477 2.200 ( 4.456 2.559 -0.000) 5.138 2.274 ( -1.706 -3.942 0.000) 4.295 2.335 ( 3.420 -0.959 -0.000) 3.552 2.612 ( 5.618 -5.781 -0.000) 8.062 2.762 ( -8.002 4.567 0.000) 9.214 3.068 ( -0.626 2.440 0.000) 2.519 3.097 ( 0.671 -3.392 -0.000) 3.458 3.104 ( -2.005 1.354 0.000) 2.420 3.185 ( -4.196 3.301 0.000) 5.339 3.500 ( -7.937 -5.332 0.000) 9.562 3.523 ( 1.182 -0.193 -0.000) 1.197 3.837 ( 4.465 0.873 -0.000) 4.550 3.953 ( -0.130 0.020 0.000) 0.131 4.387 ( 3.076 -1.815 -0.000) 3.571 4.442 ( 0.125 -0.152 -0.000) 0.197 4.475 ( 0.302 3.464 -0.000) 3.478 4.898 ( 0.395 0.090 -0.000) 0.405 4.968 ( 2.181 0.710 -0.000) 2.294 5.278 ( 0.454 -1.337 -0.000) 1.412 5.359 ( 0.078 -0.007 -0.000) 0.078 5.738 ( 2.868 0.460 -0.000) 2.905 6.037 ( -0.107 -0.430 0.000) 0.443 6.312 ( -1.952 0.311 0.000) 1.977 7.055 ( -0.427 -0.282 0.000) 0.511 7.058 ( 0.507 -0.122 -0.000) 0.522 7.347 ( 0.939 0.796 -0.000) 1.231 7.445 ( 0.064 0.090 -0.000) 0.110 7.469 ( 0.071 -0.492 -0.000) 0.498 7.979 ( -0.411 -0.237 0.000) 0.475 8.000 ( -0.248 -0.019 0.000) 0.249 8.430 ( -0.544 -1.164 0.000) 1.285 8.708 ( 3.080 1.196 -0.000) 3.304 8.875 ( -2.370 0.173 0.000) 2.376 ======================= Grid point 39 (35/82) ======================= q-point: (-0.17 -0.08 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 194 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.375 ( -13.232 -1.815 -17.956) 22.378 1.516 ( -14.246 -6.179 -15.549) 21.975 2.211 ( -0.248 1.988 -3.228) 3.799 2.273 ( -0.460 -1.357 -10.885) 10.979 2.433 ( 1.087 4.915 -2.355) 5.557 2.594 ( -0.666 8.330 0.602) 8.379 2.609 ( -0.674 -1.367 -9.344) 9.468 2.775 ( -2.392 -0.313 6.098) 6.558 2.941 ( 2.534 -2.623 1.098) 3.809 3.030 ( -1.488 -3.352 6.269) 7.262 3.058 ( 2.205 -9.029 -2.686) 9.675 3.148 ( 4.957 -8.528 1.488) 9.975 3.458 ( 12.627 -2.777 -3.877) 13.497 3.634 ( -1.944 4.299 8.877) 10.053 3.858 ( 3.551 0.229 2.915) 4.600 4.113 ( -1.542 -2.560 0.718) 3.074 4.195 ( 1.496 2.137 -1.732) 3.131 4.433 ( 1.062 2.387 5.292) 5.901 4.647 ( -1.490 -0.523 -2.323) 2.809 4.761 ( -0.461 2.292 10.325) 10.586 4.832 ( -3.523 2.381 -6.540) 7.800 5.319 ( 1.909 2.701 -7.031) 7.770 5.407 ( -5.239 4.825 1.737) 7.331 5.542 ( -6.139 -0.388 -4.927) 7.881 6.130 ( 2.254 -0.618 -2.202) 3.212 6.494 ( 3.513 -0.443 3.857) 5.235 6.860 ( -4.796 0.208 7.541) 8.940 7.057 ( -6.167 -0.609 13.821) 15.147 7.530 ( 4.963 0.440 -8.021) 9.442 7.611 ( 3.051 0.705 -4.115) 5.171 7.681 ( 8.097 3.176 -8.133) 11.908 7.911 ( 2.008 -0.739 0.598) 2.221 8.191 ( 1.010 -3.235 -2.398) 4.152 8.269 ( -1.463 -1.965 1.487) 2.866 8.485 ( -1.761 1.925 4.317) 5.045 8.808 ( 5.744 3.598 3.079) 7.444 ======================= Grid point 41 (36/82) ======================= q-point: ( 0.23 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.765 ( -0.000 18.684 15.569) 24.321 0.823 ( -0.000 15.410 22.615) 27.366 1.266 ( -0.000 24.424 32.082) 40.321 2.273 ( 0.000 -9.395 0.710) 9.422 2.487 ( -0.000 1.200 -0.480) 1.293 2.532 ( 0.000 -11.672 -0.197) 11.673 2.656 ( 0.000 -11.434 1.733) 11.564 2.856 ( -0.000 4.474 -4.025) 6.018 3.011 ( -0.000 7.378 -2.750) 7.874 3.060 ( -0.000 10.390 -1.562) 10.507 3.145 ( 0.000 0.858 2.852) 2.978 3.340 ( -0.000 11.974 -3.631) 12.512 3.711 ( 0.000 -4.183 -7.249) 8.369 3.808 ( -0.000 2.944 0.336) 2.963 3.919 ( 0.000 -0.213 1.857) 1.870 4.000 ( 0.000 -2.086 -2.039) 2.917 4.284 ( 0.000 -2.575 -3.695) 4.504 4.437 ( 0.000 -0.452 7.766) 7.779 4.533 ( -0.000 1.426 -8.427) 8.547 4.779 ( 0.000 -2.090 -3.071) 3.715 4.885 ( -0.000 0.920 -2.022) 2.222 5.213 ( 0.000 -0.014 5.087) 5.087 5.230 ( 0.000 -5.586 6.321) 8.436 5.338 ( 0.000 -7.119 -2.991) 7.722 6.213 ( -0.000 3.866 -1.838) 4.281 6.806 ( -0.000 -0.701 -5.151) 5.198 6.959 ( -0.000 0.428 -9.952) 9.962 7.146 ( -0.000 1.515 -13.192) 13.279 7.556 ( 0.000 -2.016 6.849) 7.140 7.564 ( 0.000 -0.805 1.020) 1.299 7.799 ( -0.000 1.019 0.196) 1.038 7.837 ( 0.000 -22.615 31.772) 38.998 7.993 ( 0.000 2.615 8.496) 8.889 8.196 ( -0.000 0.442 0.892) 0.995 8.503 ( -0.000 -0.251 -1.838) 1.855 8.944 ( 0.000 -6.340 1.887) 6.615 ======================= Grid point 42 (37/82) ======================= q-point: ( 0.10 -0.10 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.624 ( 10.130 18.056 -0.000) 20.703 0.774 ( 22.605 14.010 -0.000) 26.595 1.194 ( 22.030 29.056 -0.000) 36.464 2.262 ( -0.279 -9.114 0.000) 9.119 2.468 ( -4.246 -7.704 0.000) 8.797 2.528 ( -0.113 -10.529 -0.000) 10.530 2.585 ( -0.372 -7.420 0.000) 7.429 2.886 ( -1.589 4.071 0.000) 4.370 3.039 ( -0.654 7.149 0.000) 7.179 3.097 ( 0.901 9.885 -0.000) 9.926 3.101 ( 0.906 6.030 -0.000) 6.097 3.306 ( -7.933 12.705 0.000) 14.979 3.647 ( -11.357 1.326 0.000) 11.434 3.828 ( 1.760 -0.234 -0.000) 1.776 3.948 ( -6.478 -2.589 0.000) 6.976 4.042 ( 11.577 -4.598 -0.000) 12.457 4.297 ( -8.507 -1.234 0.000) 8.596 4.374 ( 2.089 -0.184 -0.000) 2.097 4.563 ( -8.123 -0.593 0.000) 8.144 4.835 ( 1.422 -1.393 -0.000) 1.991 4.979 ( 5.991 -0.321 -0.000) 6.000 5.184 ( 3.071 -0.140 -0.000) 3.074 5.191 ( 0.049 -5.584 -0.000) 5.584 5.387 ( 1.310 -6.671 -0.000) 6.798 6.212 ( -3.817 4.863 0.000) 6.182 6.803 ( -5.832 -0.206 0.000) 5.835 6.989 ( 0.815 0.806 -0.000) 1.146 7.187 ( 1.441 -4.879 -0.000) 5.087 7.329 ( 2.422 1.117 -0.000) 2.668 7.448 ( -1.326 -3.164 0.000) 3.430 7.542 ( -1.505 -0.228 0.000) 1.523 7.897 ( 2.033 1.347 -0.000) 2.439 8.033 ( 11.622 -4.773 -0.000) 12.564 8.232 ( 3.812 0.601 -0.000) 3.859 8.490 ( -0.576 -3.367 0.000) 3.416 8.928 ( -0.338 2.141 0.000) 2.167 ======================= Grid point 44 (38/82) ======================= q-point: (-0.15 -0.10 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.666 ( 14.980 -3.279 -13.303) 20.300 1.783 ( 11.941 3.209 -9.863) 15.817 2.133 ( -5.367 -1.344 -3.998) 6.826 2.320 ( 3.294 1.566 -5.041) 6.222 2.387 ( -3.080 -7.248 -6.695) 10.336 2.585 ( -0.522 3.666 3.044) 4.794 2.625 ( -0.390 -4.165 -9.103) 10.018 2.746 ( -5.894 0.606 0.935) 5.998 2.921 ( -0.068 1.123 7.396) 7.481 2.996 ( -1.670 6.715 3.556) 7.780 3.098 ( 4.872 2.888 -0.056) 5.664 3.142 ( 0.810 8.995 3.703) 9.761 3.253 ( -5.904 0.215 -5.146) 7.834 3.606 ( -5.189 -8.039 6.742) 11.705 3.814 ( 0.288 1.496 1.917) 2.448 4.112 ( -0.685 1.141 -2.433) 2.773 4.190 ( 0.306 1.881 1.683) 2.542 4.411 ( -1.153 -2.411 8.168) 8.594 4.692 ( 2.483 1.661 1.153) 3.202 4.765 ( 0.068 -2.134 7.157) 7.469 4.883 ( 1.457 -2.809 -8.982) 9.523 5.288 ( -1.342 -1.000 -7.292) 7.482 5.511 ( 5.312 -3.875 3.141) 7.287 5.606 ( 0.171 1.029 -0.840) 1.339 6.091 ( -1.676 -0.028 -4.127) 4.454 6.468 ( 0.532 0.412 -4.158) 4.212 6.958 ( 5.204 -0.129 4.546) 6.911 7.156 ( 3.883 0.278 13.040) 13.608 7.434 ( -5.674 -1.841 -4.004) 7.184 7.491 ( -6.500 -0.165 -11.208) 12.957 7.533 ( -6.755 -0.014 -1.695) 6.965 7.953 ( 5.280 -0.757 -1.729) 5.607 8.127 ( -4.971 3.677 -3.252) 6.986 8.304 ( 1.701 1.162 3.800) 4.323 8.539 ( 3.582 -2.059 7.775) 8.804 8.710 ( -4.734 -0.988 6.420) 8.037 ======================= Grid point 45 (39/82) ======================= q-point: (-0.27 -0.10 0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.014 ( -4.551 1.193 -11.799) 12.703 2.046 ( 2.281 -0.025 -6.876) 7.245 2.241 ( 0.288 -3.293 -3.145) 4.563 2.433 ( 0.679 1.436 3.190) 3.563 2.446 ( -1.325 -0.461 -7.869) 7.993 2.497 ( -1.923 3.698 -2.377) 4.798 2.636 ( -1.960 -4.101 -1.893) 4.924 2.729 ( 1.506 0.001 9.869) 9.983 2.800 ( 3.085 -1.711 0.613) 3.581 2.938 ( 2.802 6.450 1.272) 7.147 3.074 ( 6.056 -2.315 7.841) 10.174 3.223 ( -7.419 3.787 2.966) 8.842 3.263 ( 0.811 3.022 -14.181) 14.522 3.498 ( 1.670 -10.411 -4.332) 11.399 3.746 ( 1.267 -0.652 6.675) 6.825 4.079 ( -0.347 0.715 18.343) 18.360 4.171 ( -0.373 1.320 0.923) 1.653 4.174 ( 0.236 2.094 -0.789) 2.250 4.652 ( -1.295 -1.343 -0.776) 2.020 4.739 ( 0.775 0.986 2.182) 2.517 5.126 ( -0.071 -0.051 -11.600) 11.601 5.406 ( -1.430 0.375 -5.819) 6.004 5.426 ( -2.654 0.821 4.388) 5.194 5.600 ( 1.683 -1.294 2.269) 3.107 6.235 ( -0.637 -0.032 -12.412) 12.429 6.663 ( -0.485 0.136 -9.317) 9.331 6.900 ( 0.765 -0.129 17.174) 17.191 6.956 ( 0.293 0.038 4.730) 4.739 7.346 ( -1.422 -0.619 -0.933) 1.810 7.419 ( 0.592 -0.000 2.425) 2.496 7.722 ( 0.272 0.253 -14.171) 14.176 8.066 ( -5.196 2.904 -1.645) 6.175 8.177 ( 7.270 -2.333 -5.297) 9.292 8.235 ( 0.572 0.024 3.903) 3.945 8.402 ( 3.463 1.792 11.605) 12.243 8.461 ( -5.824 -2.108 7.551) 9.767 ======================= Grid point 46 (40/82) ======================= q-point: ( 0.60 -0.10 -0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.069 ( -8.741 1.533 -2.365) 9.184 2.103 ( -3.260 -1.170 2.555) 4.304 2.248 ( 1.983 4.626 -6.979) 8.605 2.391 ( 0.090 -6.809 10.903) 12.855 2.460 ( -4.135 0.198 -3.939) 5.714 2.496 ( -6.603 -2.651 -2.485) 7.536 2.656 ( -3.115 3.238 -10.850) 11.744 2.699 ( -3.389 0.714 10.561) 11.114 2.788 ( 9.903 3.215 -0.856) 10.447 2.882 ( 9.939 -4.627 4.193) 11.738 3.121 ( 5.048 7.971 5.179) 10.763 3.286 ( 8.193 -4.980 -7.002) 11.872 3.531 ( -2.056 2.000 -5.369) 6.088 3.593 ( -1.073 -1.775 7.004) 7.305 3.712 ( 4.778 -0.106 17.810) 18.440 3.771 ( 5.871 -4.308 -15.206) 16.860 4.129 ( -1.919 4.853 -0.548) 5.248 4.214 ( 1.465 -2.275 0.229) 2.716 4.632 ( -3.710 2.237 -1.487) 4.581 4.685 ( -2.333 -1.973 0.798) 3.158 5.257 ( -3.481 2.500 5.787) 7.201 5.303 ( -2.107 -1.139 -8.061) 8.409 5.507 ( -0.365 1.101 -5.100) 5.231 5.550 ( 0.886 -2.122 5.170) 5.659 6.488 ( -4.702 0.746 -15.086) 15.820 6.507 ( -4.201 -0.725 14.089) 14.720 6.749 ( -6.705 0.043 -3.294) 7.471 6.750 ( -6.936 0.031 4.043) 8.029 7.478 ( 9.759 1.178 -1.593) 9.958 7.513 ( 10.188 -1.577 0.939) 10.352 7.943 ( -1.720 0.955 5.275) 5.630 7.974 ( -2.775 -1.421 -7.278) 7.918 8.175 ( -0.907 0.837 0.815) 1.479 8.210 ( -2.820 -1.661 2.381) 4.048 8.336 ( 6.473 6.392 4.869) 10.318 8.474 ( 9.599 -4.827 -5.537) 12.087 ======================= Grid point 47 (41/82) ======================= q-point: ( 0.48 -0.10 -0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.726 ( -7.614 0.948 16.660) 18.342 1.851 ( -10.942 2.261 16.953) 20.304 2.197 ( 0.882 -1.886 -2.568) 3.306 2.368 ( 0.635 1.776 -0.088) 1.888 2.476 ( -0.642 -3.721 -0.034) 3.776 2.513 ( -1.603 -3.003 -5.280) 6.282 2.614 ( 0.000 -3.058 -4.397) 5.356 2.849 ( 0.574 1.376 -8.160) 8.295 2.935 ( 5.029 0.723 6.475) 8.231 3.026 ( 5.554 4.481 10.864) 12.998 3.082 ( 7.258 4.873 -0.755) 8.774 3.213 ( -5.877 7.734 11.339) 14.931 3.480 ( -3.406 -6.183 -6.301) 9.463 3.562 ( 10.898 3.500 5.960) 12.905 3.746 ( 2.603 -1.026 -6.493) 7.070 4.088 ( -2.114 4.240 -3.371) 5.814 4.218 ( 3.172 -1.622 -1.024) 3.707 4.258 ( 4.727 -3.294 -9.908) 11.461 4.614 ( -1.257 -1.256 -2.487) 3.057 4.645 ( -2.557 -1.183 -2.447) 3.732 5.026 ( -4.152 0.137 10.292) 11.099 5.356 ( -4.281 -3.498 -3.794) 6.705 5.451 ( 1.395 -2.359 6.248) 6.823 5.580 ( -1.806 0.916 -1.125) 2.316 6.227 ( -1.015 -0.368 7.764) 7.839 6.461 ( -3.642 0.143 0.132) 3.647 6.716 ( -6.779 -0.182 -6.853) 9.641 6.771 ( -5.922 1.000 -14.010) 15.243 7.630 ( 4.714 -0.183 2.913) 5.544 7.663 ( 4.514 -0.468 1.208) 4.696 7.840 ( 6.065 -3.279 7.688) 10.327 7.909 ( -1.007 1.637 0.353) 1.955 8.186 ( -1.095 0.894 -2.029) 2.473 8.239 ( 0.023 1.616 -3.058) 3.458 8.427 ( 4.957 5.093 0.139) 7.109 8.749 ( 9.225 -6.718 -3.340) 11.891 ======================= Grid point 49 (42/82) ======================= q-point: (-0.12 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.928 ( -0.000 -0.000 -25.013) 25.013 1.176 ( -0.000 -0.000 -27.231) 27.231 1.846 ( -0.000 -0.000 -42.903) 42.903 2.406 ( 0.000 0.000 1.191) 1.191 2.411 ( 0.000 0.000 3.872) 3.872 2.669 ( 0.000 0.000 8.308) 8.308 2.685 ( 0.000 0.000 2.779) 2.779 2.721 ( 0.000 0.000 6.725) 6.725 2.903 ( -0.000 -0.000 -4.096) 4.096 2.950 ( -0.000 -0.000 -1.503) 1.503 3.142 ( -0.000 -0.000 -2.204) 2.204 3.274 ( -0.000 -0.000 -6.624) 6.624 3.576 ( 0.000 0.000 12.853) 12.853 3.766 ( -0.000 -0.000 -0.532) 0.532 3.926 ( 0.000 0.000 7.131) 7.131 3.933 ( -0.000 -0.000 -1.273) 1.273 4.302 ( -0.000 -0.000 -1.440) 1.440 4.470 ( -0.000 -0.000 -1.062) 1.062 4.681 ( -0.000 -0.000 -13.444) 13.444 4.748 ( 0.000 0.000 2.805) 2.805 4.754 ( 0.000 0.000 10.321) 10.321 5.338 ( -0.000 -0.000 -7.030) 7.030 5.367 ( 0.000 0.000 2.342) 2.342 5.431 ( -0.000 -0.000 -6.637) 6.637 6.156 ( 0.000 0.000 0.090) 0.090 6.675 ( 0.000 0.000 8.232) 8.232 6.746 ( 0.000 0.000 10.392) 10.392 6.830 ( 0.000 0.000 16.066) 16.066 7.603 ( -0.000 -0.000 -1.900) 1.900 7.627 ( -0.000 -0.000 -1.072) 1.072 7.935 ( -0.000 -0.000 -8.327) 8.327 8.101 ( -0.000 -0.000 -7.259) 7.259 8.132 ( 0.000 0.000 5.955) 5.955 8.174 ( 0.000 0.000 0.640) 0.640 8.440 ( 0.000 0.000 3.300) 3.300 9.182 ( 0.000 0.000 0.846) 0.846 ======================= Grid point 50 (43/82) ======================= q-point: (-0.25 -0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.546 ( 12.499 0.000 -22.789) 25.992 1.653 ( 0.024 -0.000 -20.299) 20.299 2.246 ( -1.698 0.000 8.651) 8.816 2.358 ( -0.680 -0.000 2.394) 2.488 2.520 ( 1.074 0.000 7.583) 7.658 2.562 ( 0.345 -0.000 -8.798) 8.805 2.599 ( -0.291 -0.000 -0.266) 0.394 2.845 ( 11.600 0.000 -12.915) 17.360 2.924 ( -5.479 -0.000 2.149) 5.886 3.015 ( -1.590 -0.000 -11.223) 11.335 3.119 ( -6.379 -0.000 -0.243) 6.383 3.203 ( -7.149 -0.000 0.111) 7.150 3.464 ( 5.148 0.000 3.643) 6.307 3.665 ( -5.357 -0.000 3.417) 6.354 3.808 ( -1.886 -0.000 0.848) 2.068 3.989 ( 1.792 0.000 0.306) 1.818 4.309 ( -1.728 -0.000 -0.642) 1.843 4.389 ( -5.145 -0.000 10.808) 11.970 4.579 ( 4.707 0.000 4.315) 6.386 4.668 ( -2.422 -0.000 2.931) 3.802 4.958 ( 1.929 -0.000 -10.421) 10.598 5.330 ( 2.185 0.000 4.363) 4.879 5.514 ( 3.970 0.000 -2.758) 4.834 5.516 ( -1.705 -0.000 -4.394) 4.713 6.198 ( 1.667 0.000 -4.693) 4.980 6.447 ( -2.309 -0.000 5.682) 6.133 6.611 ( 4.271 0.000 7.145) 8.324 6.639 ( 6.295 0.000 12.680) 14.156 7.641 ( 0.148 -0.000 -0.946) 0.958 7.679 ( 2.982 0.000 -2.821) 4.105 7.940 ( -5.915 -0.000 4.615) 7.502 8.052 ( -6.156 -0.000 -8.456) 10.460 8.172 ( 1.044 0.000 0.324) 1.093 8.203 ( 0.544 0.000 -0.361) 0.653 8.396 ( -1.775 -0.000 0.675) 1.899 9.037 ( -8.828 -0.000 3.745) 9.590 ======================= Grid point 51 (44/82) ======================= q-point: (-0.37 -0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.918 ( 2.838 0.000 -1.296) 3.120 2.113 ( 0.130 0.000 0.184) 0.225 2.150 ( 9.975 0.000 -6.985) 12.178 2.314 ( 2.022 0.000 2.913) 3.546 2.459 ( 1.802 0.000 7.863) 8.067 2.466 ( 6.074 0.000 -1.436) 6.242 2.620 ( -4.363 -0.000 11.343) 12.153 2.683 ( -3.130 -0.000 -6.989) 7.658 2.947 ( -10.338 -0.000 -1.205) 10.408 3.071 ( -2.880 -0.000 -4.917) 5.698 3.151 ( -9.413 -0.000 -5.633) 10.970 3.429 ( 0.102 -0.000 -1.995) 1.997 3.465 ( 2.718 0.000 5.869) 6.468 3.567 ( 2.150 -0.000 -10.536) 10.754 3.825 ( -5.403 -0.000 -11.140) 12.382 3.995 ( -7.002 -0.000 12.005) 13.898 3.996 ( 0.406 0.000 -0.205) 0.455 4.302 ( -2.140 -0.000 -0.215) 2.151 4.554 ( -0.088 0.000 3.865) 3.866 4.642 ( 4.771 0.000 0.154) 4.774 5.144 ( 3.411 0.000 -4.098) 5.332 5.253 ( 4.272 0.000 10.079) 10.947 5.497 ( -0.759 0.000 5.543) 5.595 5.586 ( 0.355 -0.000 -4.016) 4.031 6.384 ( 4.234 0.000 9.690) 10.575 6.416 ( 5.584 0.000 -7.929) 9.698 6.613 ( 6.540 0.000 -1.926) 6.818 6.630 ( 5.870 0.000 -0.191) 5.873 7.651 ( -1.644 -0.000 -0.237) 1.661 7.652 ( -9.080 -0.000 2.343) 9.378 7.886 ( 6.196 0.000 1.391) 6.350 7.995 ( -6.528 -0.000 -0.239) 6.533 8.192 ( 1.416 0.000 0.866) 1.660 8.254 ( -1.917 -0.000 -9.188) 9.386 8.300 ( -6.544 -0.000 0.055) 6.544 8.743 ( -10.758 -0.000 6.250) 12.442 ======================= Grid point 52 (45/82) ======================= q-point: ( 0.50 -0.12 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.867 ( 5.287 0.000 9.996) 11.308 2.089 ( -0.276 0.000 8.798) 8.802 2.209 ( 3.119 0.000 -2.636) 4.084 2.317 ( 6.625 0.000 6.237) 9.099 2.367 ( 5.064 0.000 7.487) 9.039 2.423 ( 4.219 0.000 5.526) 6.953 2.782 ( -7.380 -0.000 -3.355) 8.107 2.802 ( -3.080 -0.000 -10.236) 10.689 2.913 ( 4.233 0.000 -12.720) 13.406 2.938 ( -8.695 -0.000 5.239) 10.151 3.060 ( -5.133 -0.000 -0.870) 5.206 3.272 ( -4.117 -0.000 10.378) 11.165 3.325 ( -9.893 -0.000 -4.019) 10.678 3.747 ( -4.017 -0.000 1.427) 4.263 3.768 ( -0.857 -0.000 -5.460) 5.527 3.976 ( 4.459 0.000 0.280) 4.467 4.132 ( -2.714 -0.000 -17.368) 17.579 4.229 ( -4.166 -0.000 1.606) 4.464 4.584 ( 5.805 0.000 -0.809) 5.861 4.724 ( 2.083 0.000 -0.925) 2.279 5.093 ( 3.742 0.000 13.468) 13.979 5.296 ( 6.125 0.000 -3.224) 6.922 5.364 ( 1.330 0.000 7.802) 7.914 5.654 ( -0.311 -0.000 -2.006) 2.030 6.214 ( 0.698 0.000 10.020) 10.045 6.567 ( 6.824 0.000 5.013) 8.468 6.860 ( 8.138 0.000 -5.160) 9.636 6.892 ( 2.822 -0.000 -14.881) 15.146 7.427 ( -8.058 -0.000 1.911) 8.281 7.541 ( -8.580 -0.000 -0.040) 8.580 7.754 ( -2.843 0.000 13.615) 13.909 7.938 ( 2.738 0.000 1.515) 3.129 8.252 ( -1.591 -0.000 -3.335) 3.696 8.350 ( 7.338 0.000 -6.501) 9.803 8.382 ( -7.127 -0.000 2.531) 7.563 8.461 ( -6.463 -0.000 -9.271) 11.301 ======================= Grid point 54 (46/82) ======================= q-point: ( 0.38 -0.12 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.797 ( 7.457 0.000 10.727) 13.064 1.934 ( -6.639 -0.000 3.504) 7.507 2.158 ( -3.037 -0.000 7.280) 7.888 2.279 ( 3.942 0.000 9.103) 9.920 2.411 ( 4.935 0.000 1.633) 5.198 2.485 ( 6.329 0.000 1.458) 6.495 2.653 ( -4.825 -0.000 3.063) 5.715 2.665 ( 0.718 0.000 6.342) 6.382 2.916 ( -5.167 -0.000 -3.551) 6.270 2.971 ( -3.859 -0.000 -10.900) 11.563 3.052 ( -3.494 -0.000 -1.919) 3.986 3.206 ( 2.404 0.000 1.764) 2.982 3.242 ( -10.628 -0.000 -7.098) 12.780 3.718 ( -0.345 -0.000 0.615) 0.705 3.805 ( -1.892 -0.000 -2.520) 3.151 4.035 ( 4.979 0.000 2.803) 5.713 4.141 ( -1.788 -0.000 -1.971) 2.661 4.419 ( 1.760 -0.000 -9.785) 9.942 4.719 ( -2.189 -0.000 2.254) 3.142 4.763 ( 2.817 0.000 -9.203) 9.624 4.912 ( 2.437 0.000 8.845) 9.174 5.241 ( 2.799 0.000 8.528) 8.976 5.515 ( 6.726 0.000 -4.849) 8.292 5.640 ( -2.649 -0.000 0.153) 2.654 6.071 ( 0.153 0.000 4.560) 4.563 6.484 ( -0.581 0.000 8.168) 8.188 7.022 ( -0.023 -0.000 -2.168) 2.169 7.198 ( -0.413 -0.000 -12.439) 12.446 7.347 ( 3.464 0.000 1.070) 3.625 7.433 ( -0.170 0.000 13.438) 13.439 7.456 ( -0.705 -0.000 -1.405) 1.571 7.991 ( 4.664 0.000 1.379) 4.864 8.101 ( -8.095 -0.000 4.778) 9.400 8.315 ( -0.766 -0.000 -4.121) 4.192 8.613 ( 6.481 0.000 -5.472) 8.482 8.633 ( -3.908 -0.000 -11.549) 12.192 ======================= Grid point 55 (47/82) ======================= q-point: ( 0.25 -0.12 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.469 ( -16.273 -0.000 12.838) 20.727 1.592 ( -21.108 -0.000 2.908) 21.307 2.017 ( -12.201 -0.000 11.934) 17.067 2.159 ( 10.757 0.000 -1.844) 10.914 2.405 ( 5.562 0.000 6.317) 8.417 2.522 ( 5.043 0.000 3.313) 6.034 2.595 ( -3.167 -0.000 -1.204) 3.388 2.747 ( 10.049 0.000 0.804) 10.081 2.962 ( -2.098 -0.000 -4.879) 5.310 3.050 ( -3.993 -0.000 -1.172) 4.161 3.056 ( -4.733 -0.000 -5.491) 7.249 3.165 ( -8.830 -0.000 -3.140) 9.372 3.179 ( 6.643 0.000 1.257) 6.760 3.698 ( 6.985 0.000 5.445) 8.857 3.851 ( -0.693 -0.000 -4.729) 4.779 4.050 ( 4.728 0.000 4.587) 6.588 4.247 ( -1.337 -0.000 -8.261) 8.369 4.551 ( 0.933 0.000 -2.166) 2.359 4.566 ( -1.842 0.000 7.823) 8.037 4.871 ( -0.565 -0.000 -1.608) 1.704 5.026 ( -0.548 -0.000 -13.141) 13.152 5.151 ( 3.946 0.000 6.323) 7.453 5.487 ( -2.880 -0.000 7.573) 8.102 5.653 ( -7.062 -0.000 -3.098) 7.712 6.050 ( 2.364 0.000 0.371) 2.392 6.414 ( 7.394 0.000 0.541) 7.414 7.034 ( -1.786 -0.000 -2.630) 3.179 7.205 ( 4.017 0.000 12.424) 13.057 7.357 ( -2.761 -0.000 -7.202) 7.713 7.436 ( 5.486 0.000 2.430) 6.000 7.493 ( 2.676 0.000 1.895) 3.279 7.951 ( -2.754 -0.000 -0.934) 2.909 8.037 ( 3.401 0.000 2.163) 4.030 8.347 ( -2.892 -0.000 -2.186) 3.625 8.721 ( -4.975 -0.000 -5.685) 7.554 8.791 ( 3.869 0.000 -2.444) 4.576 ======================= Grid point 56 (48/82) ======================= q-point: ( 0.13 -0.12 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.915 ( -24.317 -0.000 0.000) 24.317 1.119 ( -26.192 -0.000 0.000) 26.192 1.381 ( -32.338 -0.000 0.000) 32.338 2.366 ( 2.347 0.000 -0.000) 2.347 2.533 ( 18.660 0.000 -0.000) 18.660 2.561 ( -0.390 -0.000 0.000) 0.390 2.599 ( 5.310 0.000 -0.000) 5.310 2.914 ( 5.478 0.000 -0.000) 5.478 2.941 ( -6.613 -0.000 0.000) 6.613 2.980 ( -2.498 -0.000 0.000) 2.498 3.012 ( -4.703 -0.000 0.000) 4.703 3.049 ( -3.818 -0.000 0.000) 3.818 3.386 ( 13.020 0.000 -0.000) 13.020 3.809 ( 9.776 0.000 -0.000) 9.776 3.880 ( -2.878 -0.000 0.000) 2.878 4.106 ( 6.856 0.000 -0.000) 6.856 4.296 ( -6.780 -0.000 0.000) 6.780 4.414 ( -1.596 -0.000 0.000) 1.596 4.565 ( -1.701 -0.000 0.000) 1.701 4.881 ( -1.476 -0.000 0.000) 1.476 5.143 ( -8.179 -0.000 0.000) 8.179 5.176 ( 4.926 0.000 -0.000) 4.926 5.260 ( -4.265 -0.000 0.000) 4.265 5.523 ( -5.581 -0.000 0.000) 5.581 6.109 ( 3.098 0.000 -0.000) 3.098 6.637 ( 10.851 0.000 -0.000) 10.851 7.000 ( -1.343 -0.000 0.000) 1.343 7.185 ( 5.313 0.000 -0.000) 5.313 7.375 ( -3.498 -0.000 0.000) 3.498 7.458 ( 2.326 0.000 -0.000) 2.326 7.500 ( 2.083 0.000 -0.000) 2.083 7.931 ( -2.796 -0.000 0.000) 2.796 8.094 ( 5.892 0.000 -0.000) 5.892 8.295 ( -4.263 -0.000 0.000) 4.263 8.675 ( -5.231 -0.000 0.000) 5.231 8.856 ( 1.167 0.000 -0.000) 1.167 ======================= Grid point 58 (49/82) ======================= q-point: ( 0.52 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.662 ( -0.000 9.183 12.491) 15.504 1.923 ( -0.000 5.667 9.928) 11.432 2.194 ( 0.000 0.635 6.903) 6.932 2.271 ( 0.000 -6.509 0.491) 6.527 2.278 ( 0.000 -8.428 0.405) 8.437 2.465 ( -0.000 3.447 -5.563) 6.545 2.718 ( 0.000 -0.177 1.213) 1.226 2.978 ( -0.000 9.577 13.811) 16.807 3.011 ( -0.000 -0.029 -10.718) 10.718 3.051 ( -0.000 -1.168 -4.080) 4.244 3.224 ( 0.000 0.048 4.481) 4.481 3.271 ( -0.000 0.555 -0.143) 0.574 3.481 ( -0.000 4.700 0.027) 4.700 3.731 ( 0.000 -3.012 -5.847) 6.577 3.899 ( 0.000 -4.886 4.425) 6.592 4.084 ( -0.000 10.050 0.129) 10.051 4.121 ( 0.000 -2.643 -6.779) 7.276 4.414 ( -0.000 -2.497 -16.708) 16.893 4.489 ( 0.000 -0.758 6.053) 6.100 4.629 ( 0.000 -2.082 -2.483) 3.240 4.934 ( 0.000 -0.678 14.165) 14.181 5.186 ( 0.000 -4.324 1.351) 4.531 5.432 ( 0.000 -2.343 6.564) 6.969 5.455 ( 0.000 -0.172 5.781) 5.783 6.226 ( -0.000 1.005 1.495) 1.801 6.533 ( -0.000 0.221 -5.290) 5.295 6.551 ( -0.000 0.399 -14.786) 14.791 6.568 ( -0.000 -0.026 -8.114) 8.114 7.610 ( 0.000 -1.030 2.112) 2.350 7.715 ( -0.000 2.115 -0.673) 2.219 7.846 ( 0.000 -4.535 4.635) 6.485 8.078 ( -0.000 1.832 1.888) 2.630 8.160 ( 0.000 -1.055 -0.261) 1.086 8.317 ( -0.000 5.042 -2.284) 5.536 8.714 ( 0.000 -11.214 -2.314) 11.450 8.716 ( -0.000 5.695 9.416) 11.004 ======================= Grid point 59 (50/82) ======================= q-point: ( 0.40 -0.15 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.474 ( 1.869 15.594 10.228) 18.742 1.563 ( 1.828 10.401 19.947) 22.570 2.106 ( 1.250 -5.043 3.971) 6.539 2.203 ( 5.626 -6.166 9.581) 12.707 2.289 ( 0.026 -8.730 1.010) 8.788 2.398 ( -7.665 -5.757 4.246) 10.485 2.704 ( 4.564 11.425 13.230) 18.066 2.826 ( 0.122 4.990 -9.465) 10.700 3.081 ( -3.304 3.501 -0.448) 4.835 3.115 ( -0.816 3.437 -7.263) 8.076 3.285 ( -0.093 7.847 -1.417) 7.975 3.387 ( -3.621 0.976 -4.437) 5.809 3.485 ( 4.106 -3.817 -8.155) 9.896 3.707 ( -7.479 -0.561 1.379) 7.625 3.875 ( 0.678 -3.081 -1.459) 3.476 4.100 ( 2.073 3.691 1.109) 4.376 4.188 ( -2.532 -0.181 0.143) 2.543 4.390 ( -0.568 -2.885 0.769) 3.039 4.623 ( -0.763 -1.105 4.697) 4.885 4.703 ( 2.245 -1.892 2.136) 3.631 4.740 ( -1.088 -1.396 -10.691) 10.836 5.166 ( 4.075 -7.097 1.698) 8.358 5.261 ( -1.081 -3.646 8.727) 9.519 5.408 ( 7.286 -0.093 6.859) 10.007 6.210 ( -2.700 1.517 -1.409) 3.402 6.592 ( -5.382 0.037 -7.719) 9.410 6.782 ( 2.657 -0.080 -9.827) 10.180 6.952 ( 6.347 0.754 -14.836) 16.154 7.583 ( 0.304 -0.661 3.164) 3.247 7.617 ( -3.070 -1.168 6.390) 7.185 7.737 ( -6.257 -1.832 7.606) 10.018 8.008 ( -1.081 1.202 3.121) 3.515 8.148 ( 3.668 -2.561 1.855) 4.843 8.275 ( 1.351 -0.208 3.535) 3.790 8.509 ( -4.206 1.708 6.406) 7.852 8.788 ( -0.601 -2.322 -6.937) 7.340 ======================= Grid point 60 (51/82) ======================= q-point: ( 0.27 -0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.294 ( 7.573 14.269 8.495) 18.252 1.526 ( 14.979 10.800 4.932) 19.114 2.027 ( -0.355 -7.336 9.867) 12.300 2.119 ( 0.673 -5.820 3.194) 6.673 2.167 ( 2.084 1.375 4.088) 4.790 2.312 ( 1.279 -8.620 0.633) 8.737 2.587 ( 1.778 2.182 6.153) 6.766 2.946 ( -1.752 5.696 -4.090) 7.228 3.063 ( -3.251 2.363 -3.421) 5.278 3.193 ( -4.539 3.422 -0.893) 5.754 3.266 ( -3.591 7.510 -2.564) 8.710 3.418 ( -0.488 4.114 -6.098) 7.372 3.498 ( -9.467 5.506 0.644) 10.970 3.730 ( -1.748 -2.596 -5.923) 6.699 3.843 ( -1.049 -0.650 2.647) 2.921 4.065 ( -6.152 -3.087 2.843) 7.447 4.141 ( 5.513 -1.349 -0.558) 5.703 4.404 ( 0.972 -4.604 -0.680) 4.754 4.508 ( 3.734 -0.608 7.485) 8.387 4.768 ( 1.864 -1.958 -3.963) 4.797 4.963 ( 0.357 0.315 -9.015) 9.027 5.094 ( 0.570 -4.679 4.439) 6.475 5.288 ( 8.505 -6.171 -0.902) 10.546 5.411 ( 7.736 0.036 8.378) 11.403 6.165 ( -5.689 1.833 -1.929) 6.281 6.609 ( -7.591 0.635 -5.233) 9.242 7.000 ( 1.441 -0.341 -6.961) 7.117 7.239 ( -3.599 -1.269 15.051) 15.527 7.299 ( 3.340 0.106 -7.396) 8.116 7.438 ( -4.000 -2.089 6.325) 7.770 7.543 ( -1.402 -0.510 3.335) 3.653 7.942 ( -1.258 0.695 -1.210) 1.879 8.188 ( -1.200 3.394 5.084) 6.229 8.323 ( 4.048 0.381 -1.291) 4.265 8.413 ( 6.204 -5.114 -0.566) 8.060 8.914 ( -1.200 1.683 -5.877) 6.230 ======================= Grid point 61 (52/82) ======================= q-point: ( 0.15 -0.15 0.52) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.393 ( 9.597 6.714 -0.000) 11.712 1.814 ( 13.285 8.219 -0.000) 15.621 1.857 ( -2.359 -4.312 0.000) 4.915 2.123 ( 2.092 -4.083 -0.000) 4.587 2.223 ( 5.567 1.612 -0.000) 5.795 2.317 ( 0.103 -6.380 -0.000) 6.381 2.549 ( 1.643 -5.106 -0.000) 5.364 2.922 ( -7.811 8.670 0.000) 11.669 3.058 ( -0.105 1.843 0.000) 1.846 3.093 ( -0.810 -0.199 0.000) 0.834 3.250 ( -11.372 3.856 0.000) 12.008 3.256 ( -3.176 5.958 0.000) 6.752 3.571 ( -5.606 -2.279 0.000) 6.051 3.591 ( 0.839 6.654 -0.000) 6.706 3.835 ( -6.239 -6.435 0.000) 8.963 3.937 ( 1.766 0.169 -0.000) 1.774 4.299 ( 6.025 -2.652 -0.000) 6.582 4.431 ( 1.019 -0.317 -0.000) 1.067 4.463 ( 1.176 -1.005 -0.000) 1.547 4.878 ( 1.635 -0.495 -0.000) 1.708 4.940 ( 0.531 -2.550 -0.000) 2.605 5.254 ( 1.995 -1.563 -0.000) 2.534 5.328 ( 3.042 -0.109 -0.000) 3.044 5.550 ( 13.852 -3.287 -0.000) 14.237 6.077 ( -4.484 0.911 0.000) 4.575 6.470 ( -11.181 1.358 0.000) 11.263 7.051 ( 0.779 0.347 -0.000) 0.853 7.067 ( -1.318 -0.872 0.000) 1.580 7.342 ( -0.422 -0.673 0.000) 0.794 7.427 ( 1.691 0.014 -0.000) 1.691 7.478 ( -0.953 -0.499 0.000) 1.076 7.992 ( 1.103 0.335 -0.000) 1.152 8.028 ( -4.560 0.740 0.000) 4.620 8.410 ( 2.622 -0.490 -0.000) 2.667 8.594 ( 8.192 -1.991 -0.000) 8.430 8.934 ( -3.000 2.056 0.000) 3.637 ======================= Grid point 66 (53/82) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.507 ( -0.000 21.065 -0.000) 21.065 0.551 ( -0.000 22.548 -0.000) 22.548 0.940 ( -0.000 39.765 -0.000) 39.765 2.265 ( 0.000 -9.695 0.000) 9.695 2.492 ( -0.000 0.262 -0.000) 0.262 2.527 ( 0.000 -11.574 0.000) 11.574 2.593 ( 0.000 -10.190 0.000) 10.190 2.892 ( -0.000 5.542 -0.000) 5.542 3.051 ( -0.000 7.164 -0.000) 7.164 3.085 ( -0.000 11.716 -0.000) 11.716 3.112 ( -0.000 1.371 -0.000) 1.371 3.407 ( -0.000 10.549 -0.000) 10.549 3.805 ( -0.000 2.810 -0.000) 2.810 3.809 ( 0.000 -0.076 0.000) 0.076 3.869 ( 0.000 -4.417 0.000) 4.417 4.018 ( 0.000 -3.224 0.000) 3.224 4.349 ( 0.000 -0.005 0.000) 0.005 4.356 ( 0.000 -4.118 0.000) 4.118 4.820 ( 0.000 -1.487 0.000) 1.487 4.857 ( 0.000 -13.023 0.000) 13.023 4.892 ( -0.000 0.003 -0.000) 0.003 5.153 ( 0.000 -0.131 0.000) 0.131 5.160 ( 0.000 -6.205 0.000) 6.205 5.375 ( 0.000 -6.935 0.000) 6.935 6.269 ( -0.000 6.663 -0.000) 6.663 6.863 ( 0.000 -0.923 0.000) 0.923 6.981 ( -0.000 0.784 -0.000) 0.784 7.082 ( -0.000 0.744 -0.000) 0.744 7.297 ( -0.000 1.789 -0.000) 1.789 7.461 ( 0.000 -3.308 0.000) 3.308 7.558 ( 0.000 -0.437 0.000) 0.437 7.815 ( -0.000 3.454 -0.000) 3.454 7.876 ( -0.000 1.611 -0.000) 1.611 8.192 ( -0.000 0.490 -0.000) 0.490 8.524 ( 0.000 -0.962 0.000) 0.962 8.929 ( -0.000 0.386 -0.000) 0.386 ======================= Grid point 69 (54/82) ======================= q-point: (-0.21 -0.17 0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.895 ( 9.764 0.623 -10.878) 14.631 2.046 ( 5.865 -2.656 -13.617) 15.063 2.202 ( 1.783 -2.217 -2.148) 3.564 2.361 ( 1.419 3.029 0.274) 3.356 2.475 ( -0.270 -1.845 -2.485) 3.107 2.537 ( 0.204 -0.883 1.858) 2.068 2.637 ( 1.417 -5.508 3.596) 6.729 2.786 ( -7.284 2.895 2.041) 8.100 2.860 ( -7.207 2.476 1.594) 7.786 2.903 ( 3.031 4.610 7.107) 8.998 2.996 ( -2.017 3.324 -3.468) 5.210 3.304 ( -0.488 7.660 -14.335) 16.260 3.370 ( -7.254 0.726 -3.442) 8.062 3.491 ( -1.801 -10.455 1.771) 10.756 3.719 ( 0.724 0.555 6.939) 6.998 4.111 ( -0.998 1.551 11.961) 12.102 4.141 ( -1.162 2.473 3.424) 4.381 4.212 ( -1.743 -2.200 1.554) 3.208 4.645 ( 1.830 -0.757 0.786) 2.130 4.702 ( 2.612 -0.361 1.944) 3.276 5.097 ( 2.928 0.176 -10.381) 10.787 5.427 ( 0.771 -2.115 -0.286) 2.269 5.431 ( 0.723 -2.160 -1.498) 2.726 5.587 ( -0.317 1.054 2.731) 2.945 6.240 ( 0.253 -0.720 -11.172) 11.198 6.577 ( 7.367 -0.205 -5.812) 9.386 6.854 ( 6.179 0.124 9.575) 11.396 6.867 ( 4.836 0.703 11.709) 12.688 7.479 ( -9.661 -1.683 -1.553) 9.929 7.516 ( -8.758 0.370 1.108) 8.836 7.750 ( -3.146 0.069 -11.941) 12.348 8.006 ( 7.270 -1.580 -2.826) 7.958 8.182 ( -2.827 4.149 -1.229) 5.169 8.231 ( -0.326 1.156 2.643) 2.903 8.364 ( -0.412 1.287 8.370) 8.478 8.588 ( -7.509 -4.165 5.943) 10.443 ======================= Grid point 70 (55/82) ======================= q-point: ( 0.67 -0.17 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.169 ( 0.983 1.728 -2.208) 2.971 2.169 ( -0.983 1.728 2.208) 2.971 2.277 ( -8.231 -1.924 -7.170) 11.084 2.277 ( 8.231 -1.924 7.170) 11.084 2.563 ( -3.488 1.113 -5.642) 6.726 2.563 ( 3.488 1.113 5.642) 6.726 2.671 ( -4.973 0.685 -9.463) 10.712 2.671 ( 4.973 0.685 9.463) 10.712 2.771 ( -2.388 -1.203 -10.824) 11.149 2.771 ( 2.388 -1.203 10.824) 11.149 3.117 ( 5.221 0.622 -6.060) 8.023 3.117 ( -5.221 0.622 6.060) 8.023 3.577 ( -2.301 0.921 -9.679) 9.991 3.577 ( 2.301 0.921 9.679) 9.991 3.688 ( 2.260 -3.527 -15.942) 16.483 3.688 ( -2.260 -3.527 15.942) 16.483 4.177 ( -2.323 1.743 -0.481) 2.944 4.177 ( 2.323 1.743 0.481) 2.944 4.691 ( -1.218 0.069 -2.512) 2.792 4.691 ( 1.218 0.069 2.512) 2.792 5.307 ( 1.440 0.925 -7.007) 7.213 5.307 ( -1.440 0.925 7.007) 7.213 5.527 ( -1.374 -0.883 -5.007) 5.267 5.527 ( 1.374 -0.883 5.007) 5.267 6.544 ( -0.618 -0.068 -17.950) 17.961 6.544 ( 0.618 -0.068 17.950) 17.961 6.834 ( -0.202 0.060 -7.608) 7.611 6.834 ( 0.202 0.060 7.608) 7.611 7.375 ( -1.176 -0.352 -1.918) 2.277 7.375 ( 1.176 -0.352 1.918) 2.277 7.981 ( 1.290 0.135 -11.044) 11.120 7.981 ( -1.290 0.135 11.044) 11.120 8.223 ( -3.434 2.909 -5.178) 6.861 8.223 ( 3.434 2.909 5.178) 6.861 8.315 ( 5.649 -2.766 -6.950) 9.374 8.315 ( -5.649 -2.766 6.950) 9.374 ======================= Grid point 75 (56/82) ======================= q-point: (-0.19 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.420 ( -0.000 -0.000 -24.256) 24.256 1.661 ( -0.000 -0.000 -21.322) 21.322 2.268 ( 0.000 0.000 10.340) 10.340 2.362 ( 0.000 0.000 3.414) 3.414 2.509 ( 0.000 0.000 7.618) 7.618 2.555 ( -0.000 -0.000 -16.194) 16.194 2.660 ( -0.000 -0.000 -1.199) 1.199 2.666 ( -0.000 -0.000 -10.763) 10.763 2.994 ( -0.000 -0.000 -4.887) 4.887 3.031 ( -0.000 -0.000 -9.511) 9.511 3.179 ( -0.000 -0.000 -0.715) 0.715 3.269 ( 0.000 0.000 16.963) 16.963 3.411 ( -0.000 -0.000 -6.957) 6.957 3.709 ( 0.000 0.000 10.114) 10.114 3.836 ( -0.000 -0.000 -2.409) 2.409 3.969 ( -0.000 -0.000 -2.539) 2.539 4.317 ( 0.000 0.000 0.012) 0.012 4.471 ( 0.000 0.000 17.768) 17.768 4.508 ( -0.000 -0.000 -2.534) 2.534 4.690 ( 0.000 0.000 3.406) 3.406 4.944 ( -0.000 -0.000 -12.127) 12.127 5.315 ( 0.000 0.000 3.964) 3.964 5.463 ( -0.000 -0.000 -4.934) 4.934 5.535 ( -0.000 -0.000 -3.336) 3.336 6.180 ( -0.000 -0.000 -3.058) 3.058 6.523 ( 0.000 0.000 6.219) 6.219 6.528 ( 0.000 0.000 13.790) 13.790 6.568 ( 0.000 0.000 7.098) 7.098 7.637 ( -0.000 -0.000 -0.129) 0.129 7.645 ( -0.000 -0.000 -2.361) 2.361 8.008 ( 0.000 0.000 6.315) 6.315 8.114 ( -0.000 -0.000 -9.790) 9.790 8.159 ( 0.000 0.000 0.773) 0.773 8.191 ( -0.000 -0.000 -0.987) 0.987 8.414 ( -0.000 -0.000 -1.425) 1.425 9.128 ( 0.000 0.000 4.909) 4.909 ======================= Grid point 76 (57/82) ======================= q-point: (-0.31 -0.19 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.914 ( -1.246 -0.000 -1.234) 1.754 1.934 ( 9.608 0.000 -14.267) 17.201 2.113 ( -0.028 -0.000 -0.758) 0.759 2.289 ( 1.506 0.000 4.787) 5.018 2.400 ( 1.482 0.000 3.925) 4.195 2.480 ( -3.926 -0.000 5.038) 6.387 2.736 ( -2.236 -0.000 -7.543) 7.868 2.756 ( -8.992 -0.000 13.247) 16.011 3.029 ( 6.836 0.000 -6.820) 9.656 3.086 ( -3.696 -0.000 -0.071) 3.696 3.255 ( 0.655 -0.000 -3.672) 3.729 3.403 ( 0.417 -0.000 -10.995) 11.003 3.468 ( -4.431 -0.000 -1.516) 4.683 3.515 ( 3.504 0.000 0.810) 3.596 3.909 ( -3.082 -0.000 -7.611) 8.211 4.026 ( -2.712 -0.000 -6.334) 6.890 4.082 ( -1.931 0.000 16.541) 16.653 4.316 ( 0.628 0.000 0.658) 0.909 4.571 ( 1.951 0.000 -1.302) 2.346 4.585 ( -1.955 -0.000 5.338) 5.685 5.109 ( 0.135 -0.000 -4.246) 4.248 5.190 ( 1.858 0.000 10.220) 10.388 5.505 ( 0.069 0.000 3.523) 3.523 5.566 ( 1.618 0.000 -0.358) 1.657 6.329 ( 1.551 0.000 7.006) 7.176 6.330 ( 3.074 0.000 -7.852) 8.433 6.510 ( 4.091 0.000 -0.772) 4.163 6.532 ( 4.150 0.000 -0.452) 4.175 7.643 ( 1.230 0.000 0.729) 1.430 7.729 ( 2.263 0.000 -1.946) 2.984 7.846 ( -3.365 -0.000 4.568) 5.674 8.110 ( -4.198 -0.000 0.959) 4.306 8.172 ( 0.775 0.000 2.421) 2.542 8.296 ( -2.345 -0.000 -11.469) 11.707 8.411 ( -4.467 -0.000 -0.409) 4.485 8.918 ( -7.003 -0.000 8.080) 10.693 ======================= Grid point 77 (58/82) ======================= q-point: ( 0.56 -0.19 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.812 ( 0.650 0.000 6.756) 6.787 2.081 ( 1.773 0.000 12.800) 12.923 2.191 ( -0.407 -0.000 -3.829) 3.851 2.203 ( 3.959 0.000 5.756) 6.986 2.305 ( 0.242 0.000 7.623) 7.627 2.319 ( 5.800 0.000 9.834) 11.417 2.740 ( 5.698 0.000 -13.248) 14.421 2.861 ( -3.074 -0.000 -10.055) 10.515 2.987 ( -8.075 -0.000 -2.719) 8.520 3.079 ( -5.801 -0.000 5.002) 7.659 3.244 ( -11.163 -0.000 -2.485) 11.436 3.333 ( -1.786 -0.000 5.304) 5.597 3.410 ( 2.473 0.000 -3.066) 3.939 3.756 ( 2.292 0.000 -4.835) 5.351 3.821 ( -2.568 -0.000 5.416) 5.994 3.946 ( -2.695 -0.000 -2.357) 3.580 4.219 ( -5.628 -0.000 -17.073) 17.976 4.289 ( -1.803 -0.000 1.822) 2.564 4.491 ( 3.310 0.000 0.860) 3.420 4.651 ( 4.385 0.000 -0.886) 4.474 5.005 ( 4.601 0.000 14.486) 15.199 5.188 ( 4.853 0.000 -0.802) 4.919 5.363 ( -1.041 0.000 7.804) 7.873 5.623 ( 3.698 0.000 0.677) 3.760 6.214 ( -0.560 0.000 5.931) 5.957 6.463 ( 3.188 0.000 -0.369) 3.209 6.711 ( 6.943 0.000 -6.420) 9.456 6.805 ( 5.998 0.000 -13.853) 15.095 7.591 ( -8.141 -0.000 3.835) 8.999 7.640 ( -0.733 -0.000 1.252) 1.451 7.798 ( -1.155 0.000 7.803) 7.888 7.966 ( -5.801 -0.000 1.859) 6.092 8.216 ( 6.141 0.000 -3.081) 6.871 8.300 ( -3.297 -0.000 0.381) 3.319 8.479 ( -3.774 -0.000 -9.649) 10.361 8.611 ( -7.989 -0.000 4.585) 9.211 ======================= Grid point 79 (59/82) ======================= q-point: ( 0.44 -0.19 0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.690 ( 2.234 0.000 7.988) 8.295 1.920 ( 6.733 0.000 7.162) 9.830 2.167 ( 0.836 0.000 4.726) 4.800 2.180 ( 4.772 0.000 7.080) 8.539 2.307 ( 5.234 0.000 -0.319) 5.244 2.315 ( 10.102 0.000 7.590) 12.636 2.746 ( -6.681 -0.000 10.141) 12.144 2.808 ( -9.468 -0.000 -0.299) 9.473 3.037 ( -3.867 -0.000 -0.706) 3.931 3.047 ( -3.974 -0.000 -11.237) 11.919 3.110 ( -1.332 -0.000 -6.678) 6.809 3.218 ( -7.235 -0.000 -2.003) 7.507 3.452 ( -9.963 -0.000 -7.607) 12.535 3.743 ( -1.427 -0.000 0.774) 1.623 3.816 ( 1.353 0.000 1.186) 1.799 3.961 ( 1.567 0.000 -0.161) 1.576 4.184 ( -2.608 -0.000 1.851) 3.198 4.377 ( 2.556 0.000 -4.851) 5.484 4.709 ( 2.437 -0.000 -13.102) 13.327 4.739 ( 0.446 0.000 0.901) 1.005 4.818 ( 6.746 0.000 11.576) 13.399 5.201 ( 1.207 0.000 8.572) 8.656 5.360 ( 8.933 0.000 -3.267) 9.512 5.648 ( 2.151 0.000 2.796) 3.527 6.093 ( -2.512 -0.000 2.704) 3.691 6.483 ( -0.002 0.000 2.601) 2.601 6.951 ( 5.773 0.000 -4.136) 7.102 7.169 ( 3.292 -0.000 -12.328) 12.760 7.383 ( -5.289 -0.000 3.364) 6.268 7.475 ( -4.134 -0.000 13.683) 14.294 7.532 ( -5.727 -0.000 1.115) 5.835 7.917 ( 2.305 0.000 0.214) 2.315 8.259 ( -8.344 -0.000 6.763) 10.740 8.317 ( 0.538 -0.000 -3.183) 3.228 8.469 ( 8.678 0.000 -5.322) 10.180 8.706 ( -3.591 -0.000 -11.796) 12.330 ======================= Grid point 81 (60/82) ======================= q-point: ( 0.31 -0.19 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.592 ( 2.587 0.000 8.904) 9.272 1.894 ( -9.107 -0.000 1.667) 9.258 2.089 ( -3.170 -0.000 -0.166) 3.174 2.090 ( 4.004 0.000 7.911) 8.866 2.341 ( 1.736 0.000 5.405) 5.677 2.368 ( 10.195 0.000 6.120) 11.891 2.576 ( 6.558 0.000 2.418) 6.990 2.717 ( -8.057 -0.000 -6.625) 10.431 3.012 ( -3.977 -0.000 -4.547) 6.040 3.099 ( -3.817 -0.000 -1.813) 4.226 3.153 ( -5.169 -0.000 -7.085) 8.770 3.161 ( -1.940 -0.000 2.437) 3.115 3.361 ( -11.669 -0.000 -4.442) 12.486 3.619 ( 0.797 0.000 7.833) 7.874 3.831 ( 2.908 0.000 -0.432) 2.940 3.981 ( 2.276 0.000 2.433) 3.331 4.248 ( 0.979 -0.000 -7.864) 7.925 4.504 ( 4.019 0.000 -1.088) 4.164 4.585 ( -0.070 0.000 8.929) 8.929 4.860 ( 1.954 0.000 -1.586) 2.517 5.024 ( 0.615 -0.000 -14.799) 14.812 5.081 ( 3.287 0.000 7.446) 8.140 5.503 ( 1.537 0.000 6.289) 6.474 5.690 ( 4.145 0.000 -4.764) 6.315 6.030 ( -0.635 -0.000 0.417) 0.760 6.359 ( -2.483 -0.000 4.273) 4.942 7.049 ( 0.597 0.000 -0.737) 0.948 7.165 ( 0.124 0.000 10.656) 10.657 7.360 ( 2.169 0.000 -0.160) 2.175 7.382 ( 0.074 -0.000 -6.269) 6.270 7.467 ( -0.234 -0.000 0.243) 0.338 7.973 ( 2.513 0.000 0.321) 2.533 8.028 ( -4.565 -0.000 2.584) 5.246 8.383 ( -0.754 -0.000 -2.587) 2.695 8.698 ( 6.130 0.000 -3.078) 6.860 8.814 ( -4.684 -0.000 -6.468) 7.985 ======================= Grid point 82 (61/82) ======================= q-point: ( 0.19 -0.19 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.333 ( -17.698 -0.000 0.000) 17.698 1.563 ( -20.010 -0.000 0.000) 20.010 1.892 ( -18.963 -0.000 0.000) 18.963 2.202 ( 13.766 0.000 -0.000) 13.766 2.316 ( 2.854 0.000 -0.000) 2.854 2.479 ( 7.530 0.000 -0.000) 7.530 2.614 ( -6.162 -0.000 0.000) 6.162 2.740 ( 10.443 0.000 -0.000) 10.443 3.023 ( -1.938 -0.000 0.000) 1.938 3.052 ( -4.609 -0.000 0.000) 4.609 3.113 ( -5.800 -0.000 0.000) 5.800 3.176 ( 7.839 0.000 -0.000) 7.839 3.195 ( -9.659 -0.000 0.000) 9.659 3.629 ( 8.421 0.000 -0.000) 8.421 3.930 ( -2.099 -0.000 0.000) 2.099 3.970 ( 7.225 0.000 -0.000) 7.225 4.382 ( -2.313 -0.000 0.000) 2.313 4.436 ( -0.655 -0.000 0.000) 0.655 4.569 ( 1.441 0.000 -0.000) 1.441 4.902 ( -0.570 -0.000 0.000) 0.570 5.079 ( 5.192 0.000 -0.000) 5.192 5.238 ( -2.144 -0.000 0.000) 2.144 5.331 ( -2.882 -0.000 0.000) 2.882 5.685 ( -9.528 -0.000 0.000) 9.528 6.050 ( 2.613 0.000 -0.000) 2.613 6.415 ( 11.199 0.000 -0.000) 11.199 7.027 ( -1.433 -0.000 0.000) 1.433 7.099 ( 3.506 0.000 -0.000) 3.506 7.409 ( 2.646 0.000 -0.000) 2.646 7.429 ( -1.960 -0.000 0.000) 1.960 7.469 ( 1.138 0.000 -0.000) 1.138 7.977 ( -1.903 -0.000 0.000) 1.903 8.001 ( 3.450 0.000 -0.000) 3.450 8.369 ( -3.252 -0.000 0.000) 3.252 8.778 ( -5.462 -0.000 0.000) 5.462 8.817 ( 3.176 0.000 -0.000) 3.176 ======================= Grid point 85 (62/82) ======================= q-point: ( 0.46 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.441 ( -0.000 16.658 10.466) 19.673 1.576 ( -0.000 11.327 21.208) 24.043 2.112 ( 0.000 -5.701 2.675) 6.297 2.116 ( 0.000 -5.301 14.476) 15.416 2.290 ( 0.000 -7.400 0.304) 7.406 2.490 ( 0.000 -2.244 1.648) 2.784 2.645 ( -0.000 10.748 13.118) 16.959 2.832 ( -0.000 4.207 -8.983) 9.919 3.108 ( -0.000 4.933 -1.718) 5.223 3.136 ( -0.000 2.246 -4.417) 4.956 3.289 ( -0.000 6.414 -1.770) 6.654 3.369 ( -0.000 -2.218 -12.684) 12.876 3.474 ( 0.000 -2.225 -0.190) 2.233 3.783 ( 0.000 -4.655 -0.961) 4.754 3.880 ( 0.000 -3.064 -1.218) 3.297 4.055 ( -0.000 7.509 2.643) 7.961 4.221 ( 0.000 -0.481 -0.791) 0.926 4.400 ( 0.000 -2.350 0.293) 2.369 4.653 ( 0.000 -0.824 13.414) 13.439 4.661 ( 0.000 -2.265 -3.323) 4.021 4.761 ( -0.000 -0.806 -13.608) 13.632 5.126 ( 0.000 -7.614 3.399) 8.339 5.272 ( 0.000 -3.763 9.067) 9.817 5.327 ( 0.000 -0.450 6.732) 6.747 6.238 ( -0.000 1.853 -2.290) 2.946 6.663 ( -0.000 -0.337 -7.154) 7.162 6.756 ( -0.000 0.144 -10.715) 10.716 6.872 ( -0.000 0.969 -16.788) 16.816 7.571 ( 0.000 -0.750 1.705) 1.862 7.656 ( 0.000 -1.211 6.616) 6.726 7.819 ( -0.000 1.373 -1.680) 2.170 7.967 ( 0.000 -4.850 13.227) 14.089 8.143 ( 0.000 -1.031 2.985) 3.158 8.260 ( 0.000 -0.029 5.292) 5.292 8.554 ( -0.000 2.882 5.945) 6.607 8.791 ( 0.000 -3.907 -5.443) 6.701 ======================= Grid point 86 (63/82) ======================= q-point: ( 0.33 -0.21 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.191 ( 3.095 14.134 13.864) 20.039 1.288 ( 9.274 16.897 11.605) 22.499 1.924 ( 7.198 10.325 9.881) 16.001 2.090 ( 1.473 -5.548 1.886) 6.042 2.258 ( -4.157 -9.077 1.618) 10.114 2.321 ( -4.935 -8.061 3.707) 10.153 2.544 ( 2.741 2.440 4.570) 5.861 2.962 ( -0.688 5.249 -4.282) 6.809 3.126 ( -2.592 3.725 -3.377) 5.657 3.230 ( 0.594 5.851 -4.066) 7.150 3.321 ( -1.629 10.810 -2.101) 11.132 3.456 ( -4.507 0.113 -3.440) 5.671 3.653 ( 0.207 1.150 -4.194) 4.354 3.718 ( -4.108 -3.515 -4.996) 7.362 3.881 ( -2.008 -4.270 0.920) 4.807 4.032 ( 4.970 1.771 5.156) 7.377 4.169 ( -2.260 -3.498 0.330) 4.177 4.420 ( -2.753 -3.027 -0.694) 4.150 4.457 ( 0.520 -1.536 4.790) 5.057 4.737 ( 1.283 -2.082 -3.811) 4.528 4.938 ( 2.343 0.647 -5.219) 5.757 5.092 ( -0.093 -5.040 6.665) 8.356 5.165 ( 3.713 -8.345 -1.386) 9.238 5.275 ( 6.110 -0.235 6.038) 8.593 6.266 ( -4.326 3.064 -4.009) 6.646 6.733 ( -5.175 -0.194 -5.862) 7.822 6.978 ( 0.881 0.020 -9.385) 9.427 7.219 ( 3.353 0.937 -11.048) 11.583 7.352 ( -7.000 -3.580 21.288) 22.693 7.503 ( -2.312 -3.362 10.512) 11.276 7.553 ( 0.008 -0.575 1.724) 1.817 7.957 ( 1.978 2.014 1.947) 3.429 8.074 ( 8.286 -0.043 4.127) 9.257 8.245 ( 3.541 0.507 0.038) 3.577 8.431 ( -5.203 -1.716 1.769) 5.757 8.913 ( 1.113 0.734 -5.009) 5.184 ======================= Grid point 87 (64/82) ======================= q-point: ( 0.21 -0.21 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( 8.985 16.382 -0.000) 18.684 1.479 ( 19.932 11.118 -0.000) 22.823 1.903 ( -0.295 -4.674 0.000) 4.683 2.094 ( 1.347 -5.472 -0.000) 5.635 2.133 ( 0.729 3.307 -0.000) 3.386 2.301 ( 1.505 -9.602 -0.000) 9.719 2.524 ( 1.135 -0.715 -0.000) 1.341 2.988 ( -0.622 7.309 0.000) 7.336 3.127 ( -2.334 2.599 0.000) 3.494 3.162 ( -8.948 2.449 0.000) 9.277 3.309 ( -2.477 8.548 0.000) 8.900 3.476 ( -10.253 3.338 0.000) 10.782 3.521 ( 3.225 7.046 -0.000) 7.749 3.704 ( -7.471 -4.058 0.000) 8.502 3.892 ( 2.657 0.043 -0.000) 2.658 4.012 ( -9.247 -4.765 0.000) 10.403 4.158 ( 7.830 -2.221 -0.000) 8.139 4.405 ( 1.734 -0.382 -0.000) 1.776 4.435 ( 1.203 -5.145 -0.000) 5.284 4.840 ( 2.258 -0.998 -0.000) 2.469 4.947 ( -0.780 -4.322 0.000) 4.392 5.196 ( 5.139 -1.052 -0.000) 5.246 5.254 ( 4.292 -0.151 -0.000) 4.294 5.301 ( 10.005 -6.331 -0.000) 11.839 6.193 ( -7.171 2.488 0.000) 7.590 6.668 ( -8.883 0.733 0.000) 8.913 7.030 ( 1.233 0.711 -0.000) 1.423 7.101 ( -1.901 -1.614 0.000) 2.494 7.358 ( -1.075 -1.821 0.000) 2.115 7.388 ( 2.108 0.233 -0.000) 2.121 7.503 ( -1.575 -0.471 0.000) 1.644 7.962 ( 1.916 0.660 -0.000) 2.027 8.125 ( -3.552 3.093 0.000) 4.710 8.337 ( 4.684 0.090 -0.000) 4.685 8.421 ( 8.112 -4.970 -0.000) 9.514 8.974 ( -0.905 2.110 0.000) 2.296 ======================= Grid point 101 (65/82) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.837 ( -0.000 -0.000 -16.165) 16.165 1.930 ( -0.000 -0.000 -0.153) 0.153 2.113 ( -0.000 -0.000 -1.029) 1.029 2.272 ( 0.000 0.000 5.731) 5.731 2.388 ( 0.000 0.000 4.168) 4.168 2.548 ( 0.000 0.000 3.009) 3.009 2.760 ( -0.000 -0.000 -8.943) 8.943 2.881 ( 0.000 0.000 18.781) 18.781 2.921 ( -0.000 -0.000 -6.761) 6.761 3.088 ( -0.000 -0.000 -4.487) 4.487 3.231 ( -0.000 -0.000 -2.518) 2.518 3.414 ( -0.000 -0.000 -22.263) 22.263 3.465 ( 0.000 0.000 13.546) 13.546 3.533 ( -0.000 -0.000 -4.772) 4.772 3.939 ( -0.000 -0.000 -7.143) 7.143 4.058 ( -0.000 -0.000 -8.102) 8.102 4.093 ( 0.000 0.000 19.232) 19.232 4.303 ( 0.000 0.000 1.456) 1.456 4.558 ( -0.000 -0.000 -2.298) 2.298 4.604 ( 0.000 0.000 5.422) 5.422 5.117 ( -0.000 -0.000 -4.697) 4.697 5.177 ( 0.000 0.000 10.335) 10.335 5.501 ( 0.000 0.000 1.632) 1.632 5.544 ( 0.000 0.000 2.471) 2.471 6.301 ( -0.000 -0.000 -9.706) 9.706 6.316 ( 0.000 0.000 7.319) 7.319 6.468 ( -0.000 -0.000 -1.273) 1.273 6.489 ( 0.000 0.000 0.688) 0.688 7.629 ( 0.000 0.000 1.077) 1.077 7.695 ( -0.000 -0.000 -2.699) 2.699 7.890 ( 0.000 0.000 5.651) 5.651 8.148 ( 0.000 0.000 0.327) 0.327 8.164 ( 0.000 0.000 2.624) 2.624 8.324 ( -0.000 -0.000 -11.463) 11.463 8.455 ( -0.000 -0.000 -0.859) 0.859 8.988 ( 0.000 0.000 9.147) 9.147 ======================= Grid point 102 (66/82) ======================= q-point: ( 0.63 -0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.816 ( -0.374 0.000 5.048) 5.061 2.011 ( 4.041 0.000 6.566) 7.710 2.161 ( 2.693 0.000 8.210) 8.640 2.196 ( -0.139 -0.000 -2.969) 2.972 2.250 ( 0.281 0.000 13.438) 13.440 2.383 ( -7.475 -0.000 4.655) 8.806 2.687 ( 0.025 -0.000 -9.184) 9.184 2.919 ( -3.168 -0.000 -9.701) 10.206 3.113 ( -4.809 -0.000 -1.831) 5.146 3.147 ( -0.400 -0.000 -1.152) 1.220 3.260 ( 10.076 0.000 4.109) 10.881 3.320 ( 1.633 0.000 -2.632) 3.098 3.449 ( -7.749 -0.000 4.139) 8.785 3.705 ( 2.337 0.000 -4.650) 5.204 3.830 ( 0.565 0.000 6.895) 6.918 4.042 ( -5.310 -0.000 -6.997) 8.784 4.286 ( 1.883 0.000 2.466) 3.103 4.314 ( -3.542 -0.000 -19.212) 19.536 4.467 ( -0.478 0.000 5.807) 5.827 4.601 ( 0.723 0.000 -1.586) 1.743 4.940 ( 2.021 0.000 14.327) 14.469 5.128 ( 1.220 0.000 1.745) 2.129 5.390 ( -1.338 0.000 7.782) 7.896 5.524 ( 5.901 0.000 4.504) 7.424 6.229 ( -0.837 -0.000 2.470) 2.608 6.458 ( -2.555 -0.000 -5.850) 6.384 6.605 ( 3.927 0.000 -7.591) 8.547 6.677 ( 7.107 0.000 -12.894) 14.723 7.617 ( 1.779 0.000 1.736) 2.486 7.713 ( -4.130 -0.000 4.378) 6.019 7.795 ( 0.771 0.000 0.545) 0.944 8.090 ( -5.553 -0.000 0.975) 5.638 8.128 ( 2.957 0.000 2.246) 3.714 8.368 ( -3.146 -0.000 4.923) 5.842 8.534 ( -2.025 -0.000 -11.658) 11.832 8.737 ( -4.837 -0.000 9.430) 10.598 ======================= Grid point 104 (67/82) ======================= q-point: ( 0.50 -0.25 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.717 ( -4.081 -0.000 2.733) 4.911 1.776 ( 6.398 0.000 15.190) 16.483 2.105 ( 3.256 0.000 4.702) 5.720 2.123 ( 9.782 0.000 11.495) 15.093 2.168 ( -1.622 -0.000 5.543) 5.776 2.241 ( 1.236 0.000 -1.247) 1.756 2.859 ( -4.517 -0.000 10.440) 11.375 2.930 ( -0.478 -0.000 -5.373) 5.394 3.041 ( -3.355 -0.000 -2.597) 4.242 3.119 ( -3.421 -0.000 -10.284) 10.838 3.231 ( -7.514 -0.000 -1.390) 7.641 3.363 ( -6.252 -0.000 -4.370) 7.627 3.532 ( 3.059 0.000 -7.692) 8.278 3.758 ( -0.162 0.000 2.040) 2.047 3.769 ( 2.477 0.000 2.012) 3.191 4.016 ( -7.248 -0.000 -3.470) 8.036 4.229 ( -1.477 -0.000 3.873) 4.145 4.333 ( 1.601 0.000 2.019) 2.577 4.664 ( 5.534 0.000 1.981) 5.878 4.684 ( 0.008 -0.000 -16.355) 16.355 4.735 ( 2.324 0.000 9.224) 9.513 5.195 ( 7.996 0.000 -0.273) 8.000 5.197 ( -0.630 0.000 8.928) 8.951 5.557 ( 7.080 0.000 5.809) 9.158 6.158 ( -3.934 -0.000 0.102) 3.935 6.510 ( -3.063 -0.000 -4.509) 5.451 6.848 ( 4.604 0.000 -7.387) 8.704 7.080 ( 5.747 0.000 -13.242) 14.436 7.495 ( -5.909 -0.000 6.994) 9.156 7.581 ( -6.515 -0.000 13.150) 14.676 7.601 ( -0.509 0.000 2.793) 2.839 7.943 ( -5.259 -0.000 0.308) 5.268 8.278 ( 9.114 0.000 -1.629) 9.259 8.302 ( 3.000 0.000 -1.989) 3.600 8.411 ( -7.359 -0.000 8.096) 10.941 8.760 ( -1.849 -0.000 -10.966) 11.121 ======================= Grid point 106 (68/82) ======================= q-point: ( 0.38 -0.25 0.62) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.555 ( -1.819 -0.000 5.460) 5.754 1.828 ( 13.540 0.000 2.180) 13.714 2.038 ( 1.967 0.000 7.636) 7.886 2.127 ( 0.232 -0.000 -1.423) 1.442 2.146 ( 11.607 0.000 6.796) 13.450 2.301 ( 3.268 0.000 1.960) 3.811 2.555 ( -4.088 -0.000 7.949) 8.939 2.884 ( -9.207 -0.000 -7.444) 11.840 3.073 ( -1.384 -0.000 -1.647) 2.151 3.174 ( -2.941 -0.000 0.273) 2.954 3.246 ( -4.471 -0.000 -8.357) 9.478 3.274 ( -10.302 -0.000 -3.147) 10.772 3.593 ( -11.235 -0.000 -5.924) 12.701 3.647 ( -2.666 -0.000 8.376) 8.790 3.755 ( 4.053 0.000 3.556) 5.392 3.959 ( -0.061 0.000 0.983) 0.985 4.220 ( 1.682 0.000 -5.642) 5.888 4.405 ( 5.988 0.000 0.047) 5.988 4.563 ( 2.447 0.000 9.737) 10.040 4.802 ( 3.475 0.000 -3.030) 4.610 5.006 ( 1.255 -0.000 -15.024) 15.077 5.034 ( 1.530 0.000 8.070) 8.214 5.407 ( 8.888 0.000 -0.174) 8.890 5.554 ( 7.835 0.000 5.494) 9.570 6.080 ( -4.511 -0.000 -0.565) 4.547 6.471 ( -7.712 -0.000 -0.922) 7.767 7.022 ( 1.703 0.000 -2.974) 3.427 7.182 ( -1.513 0.000 11.645) 11.743 7.359 ( 2.283 0.000 -6.748) 7.124 7.359 ( -1.862 -0.000 2.008) 2.738 7.497 ( -2.413 -0.000 2.177) 3.250 7.938 ( 0.758 0.000 -2.446) 2.560 8.131 ( -6.108 -0.000 6.123) 8.648 8.372 ( 2.062 0.000 -2.155) 2.983 8.551 ( 9.403 0.000 -2.846) 9.824 8.893 ( -3.423 -0.000 -6.723) 7.544 ======================= Grid point 108 (69/82) ======================= q-point: ( 0.25 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.496 ( 0.179 0.000 -0.000) 0.179 1.862 ( -10.840 -0.000 0.000) 10.840 2.021 ( 4.684 0.000 -0.000) 4.684 2.116 ( -4.767 -0.000 0.000) 4.767 2.259 ( 3.013 0.000 -0.000) 3.013 2.304 ( 11.075 0.000 -0.000) 11.075 2.556 ( 8.056 0.000 -0.000) 8.056 2.810 ( -12.431 -0.000 0.000) 12.431 3.052 ( -1.331 -0.000 0.000) 1.331 3.115 ( -2.639 -0.000 0.000) 2.639 3.135 ( -3.836 -0.000 0.000) 3.836 3.227 ( -6.051 -0.000 0.000) 6.051 3.405 ( -12.459 -0.000 0.000) 12.459 3.519 ( 2.528 0.000 -0.000) 2.528 3.834 ( 7.006 0.000 -0.000) 7.006 3.953 ( -0.262 -0.000 0.000) 0.262 4.388 ( 1.525 0.000 -0.000) 1.525 4.439 ( 0.258 0.000 -0.000) 0.258 4.511 ( 4.583 0.000 -0.000) 4.583 4.900 ( 0.786 0.000 -0.000) 0.786 4.983 ( 4.698 0.000 -0.000) 4.698 5.252 ( 0.272 0.000 -0.000) 0.272 5.359 ( 0.155 0.000 -0.000) 0.155 5.746 ( 6.331 0.000 -0.000) 6.331 6.029 ( -0.849 -0.000 0.000) 0.849 6.318 ( -3.691 -0.000 0.000) 3.691 7.050 ( -0.802 -0.000 0.000) 0.802 7.056 ( 1.026 0.000 -0.000) 1.026 7.363 ( 2.006 0.000 -0.000) 2.006 7.446 ( 0.143 0.000 -0.000) 0.143 7.458 ( -0.037 -0.000 0.000) 0.037 7.974 ( -0.853 -0.000 0.000) 0.853 8.000 ( -0.497 -0.000 0.000) 0.497 8.410 ( -0.803 -0.000 0.000) 0.803 8.729 ( 6.132 0.000 -0.000) 6.132 8.878 ( -4.978 -0.000 0.000) 4.978 ======================= Grid point 112 (70/82) ======================= q-point: ( 0.40 -0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.177 ( -0.000 16.248 17.178) 23.645 1.184 ( -0.000 13.735 16.650) 21.584 1.844 ( -0.000 18.786 8.036) 20.433 2.075 ( 0.000 -6.691 1.194) 6.797 2.275 ( 0.000 -8.799 1.125) 8.871 2.454 ( 0.000 -4.096 1.546) 4.378 2.469 ( 0.000 -1.865 6.780) 7.031 2.971 ( -0.000 4.888 -4.568) 6.690 3.152 ( -0.000 4.220 -2.707) 5.014 3.216 ( -0.000 6.455 -3.367) 7.280 3.337 ( -0.000 11.064 -2.605) 11.366 3.510 ( 0.000 -3.566 -3.812) 5.220 3.608 ( -0.000 0.037 -10.345) 10.345 3.805 ( 0.000 -5.204 -1.831) 5.516 3.894 ( 0.000 -0.786 1.662) 1.838 3.982 ( -0.000 1.751 4.594) 4.916 4.171 ( 0.000 -5.765 1.605) 5.984 4.429 ( 0.000 -0.169 7.309) 7.311 4.500 ( 0.000 -2.414 -6.461) 6.897 4.724 ( 0.000 -2.104 -3.666) 4.227 4.902 ( -0.000 0.171 0.185) 0.252 5.093 ( 0.000 -5.165 6.428) 8.246 5.139 ( 0.000 -8.542 -3.167) 9.110 5.207 ( 0.000 -0.407 5.046) 5.062 6.310 ( -0.000 3.655 -5.202) 6.358 6.787 ( -0.000 -0.737 -4.834) 4.890 6.969 ( -0.000 0.278 -10.290) 10.293 7.182 ( -0.000 1.313 -13.661) 13.724 7.471 ( 0.000 -7.812 30.749) 31.726 7.500 ( 0.000 -2.178 8.429) 8.706 7.556 ( 0.000 -1.337 2.969) 3.256 7.864 ( -0.000 3.797 -2.243) 4.409 8.028 ( 0.000 0.251 7.703) 7.707 8.208 ( -0.000 0.466 0.673) 0.819 8.497 ( 0.000 -0.266 0.610) 0.666 8.894 ( -0.000 -0.075 -4.264) 4.265 ======================= Grid point 113 (71/82) ======================= q-point: ( 0.27 -0.27 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.065 ( 5.926 17.131 -0.000) 18.127 1.116 ( 16.309 13.736 -0.000) 21.323 1.836 ( 4.548 22.730 -0.000) 23.180 2.072 ( 0.863 -6.367 -0.000) 6.426 2.243 ( -9.411 -9.037 0.000) 13.048 2.271 ( 1.396 -10.685 -0.000) 10.776 2.500 ( 1.945 -0.378 -0.000) 1.982 3.002 ( -0.921 5.409 0.000) 5.487 3.168 ( -1.674 3.834 0.000) 4.183 3.269 ( -0.325 7.579 0.000) 7.586 3.349 ( -1.635 10.762 0.000) 10.885 3.500 ( -4.362 -0.182 0.000) 4.365 3.672 ( -8.023 1.880 0.000) 8.241 3.813 ( -1.468 -1.887 0.000) 2.391 3.864 ( -1.919 -3.726 0.000) 4.191 3.952 ( 8.739 -1.277 -0.000) 8.832 4.179 ( -2.430 -7.056 0.000) 7.463 4.369 ( 1.784 -0.224 -0.000) 1.798 4.475 ( -7.073 -5.171 0.000) 8.761 4.800 ( 1.692 -1.321 -0.000) 2.147 4.937 ( 2.952 -2.747 -0.000) 4.033 5.058 ( 5.878 -4.928 -0.000) 7.670 5.180 ( 3.049 -0.140 -0.000) 3.052 5.211 ( 1.799 -6.726 -0.000) 6.963 6.332 ( -6.854 4.355 0.000) 8.120 6.796 ( -4.474 -0.318 0.000) 4.485 7.010 ( 0.826 0.805 -0.000) 1.153 7.120 ( 0.371 -1.226 -0.000) 1.281 7.354 ( 1.366 0.922 -0.000) 1.648 7.377 ( -0.797 -2.505 0.000) 2.629 7.532 ( -1.334 -0.458 0.000) 1.410 7.926 ( 1.607 0.935 -0.000) 1.859 8.034 ( 10.667 2.723 -0.000) 11.009 8.247 ( 4.138 0.613 -0.000) 4.183 8.417 ( -5.919 -3.001 0.000) 6.636 8.965 ( 1.663 1.158 -0.000) 2.026 ======================= Grid point 128 (72/82) ======================= q-point: ( 0.69 -0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.819 ( 0.000 0.000 4.921) 4.921 1.969 ( 0.000 0.000 2.924) 2.924 2.126 ( 0.000 0.000 9.774) 9.774 2.198 ( -0.000 -0.000 -2.782) 2.782 2.258 ( 0.000 0.000 13.403) 13.403 2.488 ( 0.000 0.000 3.097) 3.097 2.699 ( -0.000 -0.000 -5.090) 5.090 2.992 ( -0.000 -0.000 -12.113) 12.113 3.039 ( -0.000 -0.000 -6.005) 6.005 3.160 ( -0.000 -0.000 -2.478) 2.478 3.199 ( 0.000 0.000 11.729) 11.729 3.293 ( -0.000 -0.000 -3.940) 3.940 3.520 ( 0.000 0.000 8.432) 8.432 3.681 ( -0.000 -0.000 -5.012) 5.012 3.830 ( 0.000 0.000 3.619) 3.619 4.098 ( -0.000 -0.000 -8.519) 8.519 4.257 ( 0.000 0.000 3.324) 3.324 4.346 ( -0.000 -0.000 -19.832) 19.832 4.478 ( 0.000 0.000 7.145) 7.145 4.598 ( -0.000 -0.000 -1.946) 1.946 4.924 ( 0.000 0.000 14.529) 14.529 5.126 ( 0.000 0.000 3.218) 3.218 5.404 ( 0.000 0.000 7.628) 7.628 5.452 ( 0.000 0.000 6.257) 6.257 6.238 ( 0.000 0.000 1.036) 1.036 6.536 ( -0.000 -0.000 -4.986) 4.986 6.556 ( -0.000 -0.000 -15.542) 15.542 6.567 ( -0.000 -0.000 -8.045) 8.045 7.598 ( 0.000 0.000 1.867) 1.867 7.742 ( 0.000 0.000 0.293) 0.293 7.794 ( 0.000 0.000 1.976) 1.976 8.101 ( 0.000 0.000 4.422) 4.422 8.146 ( 0.000 0.000 0.104) 0.104 8.400 ( 0.000 0.000 6.725) 6.725 8.554 ( -0.000 -0.000 -11.495) 11.495 8.785 ( 0.000 0.000 10.896) 10.896 ======================= Grid point 130 (73/82) ======================= q-point: ( 0.56 -0.31 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.710 ( 0.388 0.000 19.627) 19.630 1.786 ( -2.177 -0.000 -2.328) 3.187 1.947 ( 8.180 0.000 16.116) 18.073 2.062 ( 1.342 0.000 4.320) 4.523 2.208 ( -1.057 -0.000 1.340) 1.706 2.303 ( -8.421 -0.000 3.411) 9.085 2.900 ( 0.523 0.000 11.803) 11.815 2.903 ( 1.193 -0.000 -9.691) 9.764 3.129 ( -3.893 -0.000 0.082) 3.894 3.166 ( -1.080 -0.000 -8.021) 8.093 3.334 ( -3.132 -0.000 0.154) 3.135 3.406 ( 7.059 0.000 -11.313) 13.335 3.427 ( 0.245 -0.000 -4.023) 4.030 3.721 ( 2.437 0.000 1.573) 2.900 3.789 ( -4.239 -0.000 -0.487) 4.267 4.168 ( -6.199 -0.000 -3.673) 7.205 4.215 ( 2.965 0.000 4.774) 5.620 4.332 ( -1.797 -0.000 4.242) 4.607 4.613 ( -0.165 0.000 4.332) 4.335 4.687 ( 2.623 0.000 6.267) 6.794 4.706 ( -2.010 -0.000 -17.117) 17.235 5.069 ( 4.803 0.000 3.358) 5.861 5.215 ( -1.028 0.000 9.524) 9.580 5.406 ( 7.638 0.000 6.876) 10.277 6.229 ( -3.068 -0.000 -2.151) 3.747 6.592 ( -5.081 -0.000 -7.557) 9.106 6.781 ( 2.420 -0.000 -9.796) 10.090 6.962 ( 6.242 0.000 -14.927) 16.180 7.580 ( 1.568 0.000 1.901) 2.464 7.594 ( -4.115 -0.000 7.612) 8.653 7.713 ( -7.379 -0.000 11.049) 13.287 8.064 ( -5.797 -0.000 2.048) 6.148 8.072 ( 10.920 0.000 2.490) 11.201 8.271 ( 1.326 0.000 2.943) 3.228 8.533 ( -5.233 -0.000 8.190) 9.720 8.772 ( 0.510 -0.000 -9.591) 9.605 ======================= Grid point 132 (74/82) ======================= q-point: ( 0.44 -0.31 0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.555 ( 13.252 0.000 6.104) 14.590 1.690 ( -11.476 -0.000 0.608) 11.492 1.840 ( 14.432 0.000 14.810) 20.679 2.048 ( 2.258 0.000 1.921) 2.965 2.111 ( 0.360 0.000 -0.386) 0.528 2.245 ( 1.982 0.000 1.069) 2.252 2.649 ( -4.210 -0.000 9.245) 10.159 3.025 ( -3.318 -0.000 -5.579) 6.491 3.088 ( -2.653 -0.000 -2.200) 3.446 3.257 ( -5.195 -0.000 0.770) 5.252 3.316 ( -2.558 -0.000 -9.119) 9.471 3.459 ( -8.178 -0.000 -4.873) 9.519 3.625 ( 4.603 0.000 1.711) 4.910 3.699 ( -2.942 -0.000 4.481) 5.361 3.769 ( -0.788 -0.000 -5.413) 5.470 4.030 ( -7.820 -0.000 2.695) 8.272 4.184 ( 2.349 0.000 -0.586) 2.421 4.299 ( 3.859 0.000 0.668) 3.917 4.498 ( 3.823 0.000 8.256) 9.098 4.747 ( 2.193 0.000 -3.930) 4.500 4.981 ( 1.264 -0.000 -13.327) 13.387 5.021 ( -0.096 0.000 8.556) 8.556 5.206 ( 10.705 0.000 -0.755) 10.731 5.411 ( 7.544 0.000 8.578) 11.423 6.189 ( -6.453 -0.000 -2.591) 6.954 6.616 ( -7.117 -0.000 -5.342) 8.898 6.993 ( 1.231 -0.000 -6.990) 7.097 7.225 ( -3.225 0.000 15.880) 16.204 7.301 ( 3.647 0.000 -8.540) 9.286 7.413 ( -3.231 -0.000 5.932) 6.755 7.536 ( -1.305 -0.000 3.350) 3.595 7.952 ( -2.047 -0.000 -1.076) 2.313 8.261 ( -7.550 -0.000 6.513) 9.971 8.293 ( 7.975 0.000 -0.665) 8.002 8.356 ( 8.901 0.000 -2.248) 9.180 8.936 ( -0.895 -0.000 -6.361) 6.424 ======================= Grid point 134 (75/82) ======================= q-point: ( 0.31 -0.31 0.69) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.496 ( -3.797 -0.000 0.000) 3.797 1.816 ( 14.495 0.000 -0.000) 14.495 1.939 ( 6.376 0.000 -0.000) 6.376 2.084 ( 7.823 0.000 -0.000) 7.823 2.203 ( 2.846 0.000 -0.000) 2.846 2.220 ( -2.311 -0.000 0.000) 2.311 2.476 ( -0.924 -0.000 0.000) 0.924 3.020 ( -9.593 -0.000 0.000) 9.593 3.091 ( -2.987 -0.000 0.000) 2.987 3.121 ( 0.741 0.000 -0.000) 0.741 3.316 ( -11.685 -0.000 0.000) 11.685 3.340 ( -5.648 -0.000 0.000) 5.648 3.533 ( -3.478 -0.000 0.000) 3.478 3.645 ( -6.929 -0.000 0.000) 6.929 3.725 ( -1.025 -0.000 0.000) 1.025 3.939 ( 1.737 0.000 -0.000) 1.737 4.330 ( 4.523 0.000 -0.000) 4.523 4.403 ( 6.363 0.000 -0.000) 6.363 4.426 ( 1.097 0.000 -0.000) 1.097 4.872 ( 2.016 0.000 -0.000) 2.016 4.911 ( 2.475 0.000 -0.000) 2.475 5.231 ( 1.858 0.000 -0.000) 1.858 5.326 ( 3.092 0.000 -0.000) 3.092 5.507 ( 15.646 0.000 -0.000) 15.646 6.090 ( -5.422 -0.000 0.000) 5.422 6.487 ( -11.015 -0.000 0.000) 11.015 7.054 ( 0.373 0.000 -0.000) 0.373 7.055 ( -0.858 -0.000 0.000) 0.858 7.338 ( 0.617 0.000 -0.000) 0.617 7.427 ( 1.710 0.000 -0.000) 1.710 7.469 ( -1.055 -0.000 0.000) 1.055 7.996 ( 0.887 0.000 -0.000) 0.887 8.038 ( -5.780 -0.000 0.000) 5.780 8.394 ( 2.559 0.000 -0.000) 2.559 8.579 ( 9.646 0.000 -0.000) 9.646 8.960 ( -3.403 -0.000 0.000) 3.403 ======================= Grid point 140 (76/82) ======================= q-point: ( 0.33 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.943 ( -0.000 15.722 -0.000) 15.722 1.003 ( -0.000 15.544 -0.000) 15.544 1.790 ( -0.000 31.646 -0.000) 31.646 2.063 ( 0.000 -6.776 0.000) 6.776 2.256 ( 0.000 -10.868 0.000) 10.868 2.391 ( 0.000 -5.492 0.000) 5.492 2.438 ( 0.000 -4.580 0.000) 4.580 3.014 ( -0.000 4.841 -0.000) 4.841 3.184 ( -0.000 4.096 -0.000) 4.096 3.253 ( -0.000 9.154 -0.000) 9.154 3.366 ( -0.000 11.723 -0.000) 11.723 3.570 ( 0.000 -4.382 0.000) 4.382 3.760 ( -0.000 1.948 -0.000) 1.948 3.806 ( 0.000 -0.093 0.000) 0.093 3.851 ( -0.000 0.445 -0.000) 0.445 3.905 ( 0.000 -6.341 0.000) 6.341 4.182 ( 0.000 -10.470 0.000) 10.470 4.349 ( 0.000 -0.004 0.000) 0.004 4.601 ( 0.000 -6.828 0.000) 6.828 4.783 ( 0.000 -1.427 0.000) 1.427 4.869 ( 0.000 -2.051 0.000) 2.051 5.009 ( 0.000 -5.742 0.000) 5.742 5.150 ( 0.000 -0.128 0.000) 0.128 5.195 ( 0.000 -6.880 0.000) 6.880 6.412 ( -0.000 4.812 -0.000) 4.812 6.839 ( 0.000 -0.974 0.000) 0.974 7.002 ( -0.000 0.813 -0.000) 0.813 7.102 ( -0.000 0.796 -0.000) 0.796 7.340 ( -0.000 1.583 -0.000) 1.583 7.385 ( 0.000 -2.736 0.000) 2.736 7.546 ( 0.000 -0.468 0.000) 0.468 7.906 ( -0.000 3.776 -0.000) 3.776 7.909 ( -0.000 1.060 -0.000) 1.060 8.204 ( -0.000 0.471 -0.000) 0.471 8.496 ( 0.000 -1.322 0.000) 1.322 8.939 ( -0.000 0.394 -0.000) 0.394 ======================= Grid point 157 (77/82) ======================= q-point: ( 0.63 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.728 ( 0.000 0.000 19.309) 19.309 1.803 ( -0.000 -0.000 -3.538) 3.538 1.848 ( 0.000 0.000 19.085) 19.085 2.051 ( 0.000 0.000 5.141) 5.141 2.217 ( 0.000 0.000 0.224) 0.224 2.429 ( 0.000 0.000 2.800) 2.800 2.868 ( 0.000 0.000 14.975) 14.975 2.895 ( -0.000 -0.000 -10.289) 10.289 3.166 ( -0.000 -0.000 -6.854) 6.854 3.168 ( 0.000 0.000 1.171) 1.171 3.339 ( -0.000 -0.000 -15.664) 15.664 3.368 ( 0.000 0.000 3.208) 3.208 3.399 ( -0.000 -0.000 -7.185) 7.185 3.694 ( 0.000 0.000 2.268) 2.268 3.858 ( -0.000 -0.000 -3.271) 3.271 4.166 ( 0.000 0.000 6.025) 6.025 4.219 ( 0.000 0.000 0.586) 0.586 4.368 ( -0.000 -0.000 -0.132) 0.132 4.640 ( -0.000 -0.000 -2.484) 2.484 4.642 ( 0.000 0.000 13.248) 13.248 4.732 ( -0.000 -0.000 -17.491) 17.491 5.023 ( 0.000 0.000 6.187) 6.187 5.226 ( 0.000 0.000 9.838) 9.838 5.320 ( 0.000 0.000 6.776) 6.776 6.260 ( -0.000 -0.000 -3.036) 3.036 6.659 ( -0.000 -0.000 -6.804) 6.804 6.757 ( -0.000 -0.000 -10.737) 10.737 6.884 ( -0.000 -0.000 -17.067) 17.067 7.563 ( 0.000 0.000 1.483) 1.483 7.636 ( 0.000 0.000 7.429) 7.429 7.849 ( -0.000 -0.000 -4.199) 4.199 7.898 ( 0.000 0.000 19.188) 19.188 8.124 ( 0.000 0.000 2.827) 2.827 8.257 ( 0.000 0.000 4.876) 4.876 8.590 ( 0.000 0.000 7.957) 7.957 8.760 ( -0.000 -0.000 -9.037) 9.037 ======================= Grid point 159 (78/82) ======================= q-point: ( 0.50 -0.38 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.373 ( 4.975 0.000 12.437) 13.395 1.576 ( 12.513 0.000 19.326) 23.023 1.896 ( -6.612 -0.000 -7.957) 10.346 2.010 ( 1.581 0.000 1.484) 2.168 2.167 ( -6.429 -0.000 2.243) 6.809 2.237 ( -2.767 -0.000 3.876) 4.762 2.672 ( 2.812 0.000 9.593) 9.996 3.037 ( -0.129 -0.000 -4.223) 4.225 3.159 ( -2.868 -0.000 -3.352) 4.412 3.326 ( 1.470 -0.000 -7.749) 7.887 3.336 ( -2.561 -0.000 0.347) 2.585 3.563 ( -2.603 -0.000 -8.610) 8.995 3.573 ( -0.272 -0.000 -0.898) 0.938 3.719 ( 4.626 0.000 -5.435) 7.137 3.793 ( -7.380 -0.000 1.034) 7.452 4.103 ( 1.173 0.000 7.216) 7.311 4.114 ( 5.275 0.000 4.589) 6.992 4.355 ( -8.829 -0.000 -3.429) 9.472 4.443 ( 1.681 0.000 7.365) 7.554 4.715 ( 1.241 0.000 -3.930) 4.121 4.949 ( 3.209 0.000 -5.113) 6.037 5.030 ( -0.560 0.000 8.818) 8.836 5.045 ( 4.517 0.000 -3.507) 5.718 5.273 ( 6.438 0.000 6.298) 9.006 6.304 ( -4.988 -0.000 -5.217) 7.218 6.731 ( -4.601 -0.000 -5.752) 7.365 6.977 ( 0.553 -0.000 -9.604) 9.620 7.232 ( 3.152 0.000 -11.673) 12.091 7.308 ( -5.384 0.000 22.006) 22.655 7.465 ( -1.795 0.000 9.002) 9.180 7.546 ( 0.050 0.000 1.536) 1.537 7.997 ( -2.123 -0.000 4.480) 4.957 8.066 ( 12.365 0.000 -1.025) 12.407 8.252 ( 3.705 0.000 -0.154) 3.708 8.410 ( -7.350 -0.000 3.913) 8.326 8.925 ( 1.793 0.000 -5.453) 5.740 ======================= Grid point 161 (79/82) ======================= q-point: ( 0.38 -0.38 0.62) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.530 ( 14.496 0.000 -0.000) 14.496 1.644 ( 19.060 0.000 -0.000) 19.060 1.683 ( -15.279 -0.000 0.000) 15.279 2.030 ( 1.772 0.000 -0.000) 1.772 2.153 ( 2.295 0.000 -0.000) 2.295 2.205 ( 2.022 0.000 -0.000) 2.022 2.549 ( -4.273 -0.000 0.000) 4.273 3.087 ( 1.035 0.000 -0.000) 1.035 3.157 ( -3.539 -0.000 0.000) 3.539 3.202 ( -7.933 -0.000 0.000) 7.933 3.440 ( -4.758 -0.000 0.000) 4.758 3.522 ( -9.933 -0.000 0.000) 9.933 3.559 ( 6.778 0.000 -0.000) 6.778 3.628 ( -5.955 -0.000 0.000) 5.955 3.892 ( 2.999 0.000 -0.000) 2.999 3.945 ( -10.682 -0.000 0.000) 10.682 4.217 ( 7.179 0.000 -0.000) 7.179 4.297 ( 2.782 0.000 -0.000) 2.782 4.399 ( 1.693 0.000 -0.000) 1.693 4.827 ( 2.551 0.000 -0.000) 2.551 4.894 ( -0.502 -0.000 0.000) 0.502 5.183 ( 3.862 0.000 -0.000) 3.862 5.216 ( 13.294 0.000 -0.000) 13.294 5.252 ( 4.296 0.000 -0.000) 4.296 6.224 ( -8.301 -0.000 0.000) 8.301 6.677 ( -8.293 -0.000 0.000) 8.293 7.039 ( 1.058 0.000 -0.000) 1.058 7.082 ( -1.716 -0.000 0.000) 1.716 7.337 ( -0.395 -0.000 0.000) 0.395 7.391 ( 1.823 0.000 -0.000) 1.823 7.496 ( -1.642 -0.000 0.000) 1.642 7.970 ( 1.730 0.000 -0.000) 1.730 8.187 ( -9.458 -0.000 0.000) 9.458 8.301 ( 8.474 0.000 -0.000) 8.474 8.379 ( 9.563 0.000 -0.000) 9.563 9.000 ( -0.536 -0.000 0.000) 0.536 ======================= Grid point 186 (80/82) ======================= q-point: ( 0.56 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.363 ( 0.000 0.000 15.328) 15.328 1.413 ( 0.000 0.000 22.217) 22.217 1.942 ( -0.000 -0.000 -9.583) 9.583 1.994 ( 0.000 0.000 1.435) 1.435 2.204 ( 0.000 0.000 1.120) 1.120 2.382 ( 0.000 0.000 1.795) 1.795 2.579 ( 0.000 0.000 13.371) 13.371 3.041 ( -0.000 -0.000 -4.427) 4.427 3.186 ( -0.000 -0.000 -3.182) 3.182 3.303 ( -0.000 -0.000 -6.754) 6.754 3.358 ( -0.000 -0.000 -0.681) 0.681 3.582 ( -0.000 -0.000 -11.055) 11.055 3.620 ( 0.000 0.000 4.729) 4.729 3.632 ( -0.000 -0.000 -13.191) 13.191 3.916 ( -0.000 -0.000 -2.258) 2.258 4.018 ( 0.000 0.000 9.003) 9.003 4.082 ( 0.000 0.000 9.035) 9.035 4.429 ( 0.000 0.000 7.856) 7.856 4.469 ( -0.000 -0.000 -5.720) 5.720 4.702 ( -0.000 -0.000 -3.889) 3.889 4.888 ( 0.000 0.000 3.823) 3.823 5.024 ( -0.000 -0.000 -8.758) 8.758 5.036 ( 0.000 0.000 8.936) 8.936 5.201 ( 0.000 0.000 4.896) 4.896 6.355 ( -0.000 -0.000 -6.662) 6.662 6.778 ( -0.000 -0.000 -4.666) 4.666 6.971 ( -0.000 -0.000 -10.498) 10.498 7.198 ( -0.000 -0.000 -13.866) 13.866 7.385 ( 0.000 0.000 28.836) 28.836 7.474 ( 0.000 0.000 8.652) 8.652 7.544 ( 0.000 0.000 0.486) 0.486 7.924 ( -0.000 -0.000 -3.029) 3.029 8.019 ( 0.000 0.000 7.172) 7.172 8.214 ( 0.000 0.000 0.605) 0.605 8.493 ( 0.000 0.000 2.161) 2.161 8.897 ( -0.000 -0.000 -4.733) 4.733 ======================= Grid point 188 (81/82) ======================= q-point: ( 0.44 -0.44 0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.295 ( 9.447 0.000 -0.000) 9.447 1.304 ( 14.811 0.000 -0.000) 14.811 1.996 ( 1.474 0.000 -0.000) 1.474 2.029 ( -19.183 -0.000 0.000) 19.183 2.118 ( 1.309 0.000 -0.000) 1.309 2.177 ( 0.343 0.000 -0.000) 0.343 2.572 ( 3.335 0.000 -0.000) 3.335 3.078 ( -0.102 -0.000 0.000) 0.102 3.212 ( -2.066 -0.000 0.000) 2.066 3.324 ( -4.576 -0.000 0.000) 4.576 3.441 ( 4.912 0.000 -0.000) 4.912 3.517 ( -3.184 -0.000 0.000) 3.184 3.704 ( -9.223 -0.000 0.000) 9.223 3.736 ( -4.690 -0.000 0.000) 4.690 3.834 ( 2.694 0.000 -0.000) 2.694 3.994 ( 3.299 0.000 -0.000) 3.299 4.066 ( 8.330 0.000 -0.000) 8.330 4.366 ( 1.574 0.000 -0.000) 1.574 4.392 ( -10.417 -0.000 0.000) 10.417 4.783 ( 1.840 0.000 -0.000) 1.840 4.912 ( -0.933 -0.000 0.000) 0.933 4.971 ( 10.717 0.000 -0.000) 10.717 5.138 ( 2.083 0.000 -0.000) 2.083 5.179 ( 3.035 0.000 -0.000) 3.035 6.384 ( -7.673 -0.000 0.000) 7.673 6.792 ( -3.747 -0.000 0.000) 3.747 7.020 ( 0.791 0.000 -0.000) 0.791 7.109 ( -0.763 -0.000 0.000) 0.763 7.346 ( -0.470 -0.000 0.000) 0.470 7.366 ( 0.758 0.000 -0.000) 0.758 7.526 ( -1.352 -0.000 0.000) 1.352 7.937 ( 1.476 0.000 -0.000) 1.476 8.080 ( 11.501 0.000 -0.000) 11.501 8.256 ( 4.462 0.000 -0.000) 4.462 8.374 ( -9.165 -0.000 0.000) 9.165 8.979 ( 2.403 0.000 -0.000) 2.403 ======================= Grid point 216 (82/82) ======================= q-point: (-0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.150 ( 0.000 0.000 -0.000) 0.000 1.199 ( 0.000 0.000 -0.000) 0.000 1.981 ( 0.000 0.000 0.000) 0.000 2.106 ( 0.000 0.000 0.000) 0.000 2.157 ( 0.000 0.000 -0.000) 0.000 2.363 ( 0.000 0.000 -0.000) 0.000 2.417 ( 0.000 0.000 -0.000) 0.000 3.081 ( 0.000 0.000 0.000) 0.000 3.232 ( 0.000 0.000 0.000) 0.000 3.369 ( 0.000 0.000 0.000) 0.000 3.393 ( 0.000 0.000 -0.000) 0.000 3.550 ( 0.000 0.000 0.000) 0.000 3.784 ( 0.000 0.000 -0.000) 0.000 3.805 ( 0.000 0.000 -0.000) 0.000 3.839 ( 0.000 0.000 -0.000) 0.000 3.940 ( 0.000 0.000 -0.000) 0.000 3.949 ( 0.000 0.000 0.000) 0.000 4.349 ( 0.000 0.000 0.000) 0.000 4.531 ( 0.000 0.000 0.000) 0.000 4.765 ( 0.000 0.000 0.000) 0.000 4.842 ( 0.000 0.000 0.000) 0.000 4.922 ( 0.000 0.000 0.000) 0.000 5.117 ( 0.000 0.000 0.000) 0.000 5.148 ( 0.000 0.000 0.000) 0.000 6.470 ( 0.000 0.000 0.000) 0.000 6.826 ( -0.000 0.000 -0.000) 0.000 7.012 ( 0.000 0.000 0.000) 0.000 7.112 ( 0.000 0.000 -0.000) 0.000 7.351 ( 0.000 0.000 0.000) 0.000 7.359 ( 0.000 0.000 0.000) 0.000 7.540 ( 0.000 0.000 0.000) 0.000 7.922 ( 0.000 0.000 0.000) 0.000 7.956 ( 0.000 0.000 -0.000) 0.000 8.210 ( 0.000 0.000 -0.000) 0.000 8.477 ( 0.000 0.000 0.000) 0.000 8.944 ( 0.000 0.000 -0.000) 0.000 =================== 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 3/13824 10.0 829.852 594.247 820.970 -0.000 -0.000 -0.000 3/13824 20.0 110.251 74.772 135.408 -0.000 -0.000 0.000 3/13824 30.0 40.743 26.027 54.277 -0.000 -0.000 0.000 3/13824 40.0 22.786 14.293 31.752 -0.000 -0.000 0.000 3/13824 50.0 15.375 9.633 22.001 -0.000 -0.000 0.000 3/13824 60.0 11.459 7.208 16.704 -0.000 -0.000 0.000 3/13824 70.0 9.083 5.739 13.432 -0.000 -0.000 0.000 3/13824 80.0 7.510 4.763 11.236 -0.000 -0.000 0.000 3/13824 90.0 6.401 4.071 9.669 -0.000 -0.000 0.000 3/13824 100.0 5.582 3.557 8.499 -0.000 -0.000 0.000 3/13824 110.0 4.954 3.160 7.592 -0.000 -0.000 0.000 3/13824 120.0 4.457 2.845 6.868 -0.000 -0.000 0.000 3/13824 130.0 4.054 2.589 6.276 -0.000 -0.000 0.000 3/13824 140.0 3.721 2.377 5.782 -0.000 -0.000 0.000 3/13824 150.0 3.440 2.198 5.363 -0.000 -0.000 0.000 3/13824 160.0 3.201 2.044 5.003 -0.000 -0.000 0.000 3/13824 170.0 2.994 1.912 4.690 -0.000 -0.000 0.000 3/13824 180.0 2.812 1.796 4.415 -0.000 -0.000 0.000 3/13824 190.0 2.653 1.693 4.172 -0.000 -0.000 0.000 3/13824 200.0 2.511 1.603 3.955 -0.000 -0.000 0.000 3/13824 210.0 2.384 1.521 3.759 -0.000 -0.000 0.000 3/13824 220.0 2.269 1.448 3.583 -0.000 -0.000 0.000 3/13824 230.0 2.165 1.381 3.423 -0.000 -0.000 0.000 3/13824 240.0 2.071 1.321 3.276 -0.000 -0.000 0.000 3/13824 250.0 1.984 1.266 3.142 -0.000 -0.000 0.000 3/13824 260.0 1.905 1.215 3.019 -0.000 -0.000 0.000 3/13824 270.0 1.832 1.168 2.905 -0.000 -0.000 0.000 3/13824 280.0 1.764 1.125 2.799 -0.000 -0.000 0.000 3/13824 290.0 1.702 1.085 2.701 -0.000 -0.000 0.000 3/13824 300.0 1.643 1.048 2.610 -0.000 -0.000 0.000 3/13824 310.0 1.589 1.013 2.524 -0.000 -0.000 0.000 3/13824 320.0 1.538 0.980 2.445 -0.000 -0.000 0.000 3/13824 330.0 1.490 0.950 2.370 -0.000 -0.000 0.000 3/13824 340.0 1.446 0.921 2.299 -0.000 -0.000 0.000 3/13824 350.0 1.403 0.894 2.233 -0.000 -0.000 0.000 3/13824 360.0 1.364 0.869 2.170 -0.000 -0.000 0.000 3/13824 370.0 1.326 0.845 2.111 -0.000 -0.000 0.000 3/13824 380.0 1.291 0.822 2.055 -0.000 -0.000 0.000 3/13824 390.0 1.257 0.801 2.002 -0.000 -0.000 0.000 3/13824 400.0 1.225 0.781 1.952 -0.000 -0.000 0.000 3/13824 410.0 1.195 0.761 1.904 -0.000 -0.000 0.000 3/13824 420.0 1.166 0.743 1.858 -0.000 -0.000 0.000 3/13824 430.0 1.139 0.725 1.815 -0.000 -0.000 0.000 3/13824 440.0 1.112 0.709 1.774 -0.000 -0.000 0.000 3/13824 450.0 1.087 0.693 1.734 -0.000 -0.000 0.000 3/13824 460.0 1.064 0.677 1.696 -0.000 -0.000 0.000 3/13824 470.0 1.041 0.663 1.660 -0.000 -0.000 0.000 3/13824 480.0 1.019 0.649 1.625 -0.000 -0.000 0.000 3/13824 490.0 0.998 0.636 1.592 -0.000 -0.000 0.000 3/13824 500.0 0.978 0.623 1.560 -0.000 -0.000 0.000 3/13824 510.0 0.958 0.610 1.529 -0.000 -0.000 0.000 3/13824 520.0 0.940 0.599 1.500 -0.000 -0.000 0.000 3/13824 530.0 0.922 0.587 1.471 -0.000 -0.000 0.000 3/13824 540.0 0.905 0.576 1.444 -0.000 -0.000 0.000 3/13824 550.0 0.888 0.566 1.418 -0.000 -0.000 0.000 3/13824 560.0 0.872 0.555 1.392 -0.000 -0.000 0.000 3/13824 570.0 0.857 0.546 1.368 -0.000 -0.000 0.000 3/13824 580.0 0.842 0.536 1.344 -0.000 -0.000 0.000 3/13824 590.0 0.828 0.527 1.321 -0.000 -0.000 0.000 3/13824 600.0 0.814 0.518 1.299 -0.000 -0.000 0.000 3/13824 610.0 0.800 0.510 1.278 -0.000 -0.000 0.000 3/13824 620.0 0.787 0.501 1.257 -0.000 -0.000 0.000 3/13824 630.0 0.775 0.493 1.237 -0.000 -0.000 0.000 3/13824 640.0 0.763 0.486 1.218 -0.000 -0.000 0.000 3/13824 650.0 0.751 0.478 1.199 -0.000 -0.000 0.000 3/13824 660.0 0.739 0.471 1.181 -0.000 -0.000 0.000 3/13824 670.0 0.728 0.464 1.164 -0.000 -0.000 0.000 3/13824 680.0 0.718 0.457 1.146 -0.000 -0.000 0.000 3/13824 690.0 0.707 0.450 1.130 -0.000 -0.000 0.000 3/13824 700.0 0.697 0.444 1.114 -0.000 -0.000 0.000 3/13824 710.0 0.687 0.438 1.098 -0.000 -0.000 0.000 3/13824 720.0 0.678 0.431 1.083 -0.000 -0.000 0.000 3/13824 730.0 0.668 0.426 1.068 -0.000 -0.000 0.000 3/13824 740.0 0.659 0.420 1.053 -0.000 -0.000 0.000 3/13824 750.0 0.650 0.414 1.039 -0.000 -0.000 0.000 3/13824 760.0 0.642 0.409 1.026 -0.000 -0.000 0.000 3/13824 770.0 0.633 0.403 1.012 -0.000 -0.000 0.000 3/13824 780.0 0.625 0.398 0.999 -0.000 -0.000 0.000 3/13824 790.0 0.617 0.393 0.987 -0.000 -0.000 0.000 3/13824 800.0 0.610 0.388 0.974 -0.000 -0.000 0.000 3/13824 810.0 0.602 0.383 0.962 -0.000 -0.000 0.000 3/13824 820.0 0.595 0.379 0.951 -0.000 -0.000 0.000 3/13824 830.0 0.588 0.374 0.939 -0.000 -0.000 0.000 3/13824 840.0 0.581 0.370 0.928 -0.000 -0.000 0.000 3/13824 850.0 0.574 0.365 0.917 -0.000 -0.000 0.000 3/13824 860.0 0.567 0.361 0.906 -0.000 -0.000 0.000 3/13824 870.0 0.560 0.357 0.896 -0.000 -0.000 0.000 3/13824 880.0 0.554 0.353 0.886 -0.000 -0.000 0.000 3/13824 890.0 0.548 0.349 0.876 -0.000 -0.000 0.000 3/13824 900.0 0.542 0.345 0.866 -0.000 -0.000 0.000 3/13824 910.0 0.536 0.341 0.857 -0.000 -0.000 0.000 3/13824 920.0 0.530 0.337 0.847 -0.000 -0.000 0.000 3/13824 930.0 0.524 0.334 0.838 -0.000 -0.000 0.000 3/13824 940.0 0.519 0.330 0.829 -0.000 -0.000 0.000 3/13824 950.0 0.513 0.327 0.820 -0.000 -0.000 0.000 3/13824 960.0 0.508 0.323 0.812 -0.000 -0.000 0.000 3/13824 970.0 0.503 0.320 0.804 -0.000 -0.000 0.000 3/13824 980.0 0.497 0.317 0.795 -0.000 -0.000 0.000 3/13824 990.0 0.492 0.314 0.787 -0.000 -0.000 0.000 3/13824 1000.0 0.488 0.310 0.779 -0.000 -0.000 0.000 3/13824 Thermal conductivity related properties were written into "kappa-m1848.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:27:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|