----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:45:34]------------------------- 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 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.205031670000000 4.205031670000000 7.675018475000000 b 4.205031670000000 -4.205031670000000 7.675018475000000 c 4.205031670000000 4.205031670000000 -7.675018475000000 Atomic positions (fractional): *1 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 2 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 *3 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 4 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 *5 Sn 0.25000000000000 0.75000000000000 0.50000000000000 118.710 6 Sn 0.75000000000000 0.25000000000000 0.50000000000000 118.710 *7 Te 0.04711628359142 0.18002129774834 0.50000000000000 127.600 8 Te 0.54711628359142 0.04711628359142 0.86709498584308 127.600 *9 Te 0.50000000000000 0.00000000000000 0.50000000000000 127.600 10 Te 0.00000000000000 0.50000000000000 0.50000000000000 127.600 11 Te 0.68002129774834 0.54711628359142 0.50000000000000 127.600 12 Te 0.18002129774834 0.68002129774834 0.13290501415692 127.600 13 Te 0.81997870225166 0.31997870225166 0.86709498584308 127.600 14 Te 0.31997870225166 0.45288371640858 0.50000000000000 127.600 15 Te 0.95288371640858 0.81997870225166 0.50000000000000 127.600 16 Te 0.45288371640858 0.95288371640858 0.13290501415692 127.600 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.410063340000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.410063340000001 0.000000000000000 c 0.000000000000000 0.000000000000000 15.350036950000000 Atomic positions (fractional): *1 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 1 2 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 > 2 *3 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 3 4 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 4 5 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 > 1 6 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 2 7 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 3 8 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 4 *9 Sn 0.50000000000000 0.00000000000000 0.25000000000000 118.710 > 5 10 Sn 0.00000000000000 0.50000000000000 0.25000000000000 118.710 > 6 11 Sn 0.00000000000000 0.50000000000000 0.75000000000000 118.710 > 5 12 Sn 0.50000000000000 0.00000000000000 0.75000000000000 118.710 > 6 *13 Te 0.81645250707846 0.68354749292154 0.36356879066988 127.600 > 7 14 Te 0.68354749292154 0.18354749292154 0.36356879066988 127.600 > 8 *15 Te 0.00000000000000 0.50000000000000 0.00000000000000 127.600 > 9 16 Te 0.50000000000000 0.00000000000000 0.00000000000000 127.600 > 10 17 Te 0.18354749292154 0.31645250707846 0.36356879066988 127.600 > 11 18 Te 0.31645250707846 0.81645250707846 0.36356879066988 127.600 > 12 19 Te 0.18354749292154 0.68354749292154 0.13643120933012 127.600 > 13 20 Te 0.31645250707846 0.18354749292154 0.13643120933012 127.600 > 14 21 Te 0.68354749292154 0.81645250707846 0.13643120933012 127.600 > 15 22 Te 0.81645250707846 0.31645250707846 0.13643120933012 127.600 > 16 23 Te 0.31645250707846 0.18354749292154 0.86356879066988 127.600 > 7 24 Te 0.18354749292154 0.68354749292154 0.86356879066988 127.600 > 8 25 Te 0.50000000000000 0.00000000000000 0.50000000000000 127.600 > 9 26 Te 0.00000000000000 0.50000000000000 0.50000000000000 127.600 > 10 27 Te 0.68354749292154 0.81645250707846 0.86356879066988 127.600 > 11 28 Te 0.81645250707846 0.31645250707846 0.86356879066988 127.600 > 12 29 Te 0.68354749292154 0.18354749292154 0.63643120933012 127.600 > 13 30 Te 0.81645250707846 0.68354749292154 0.63643120933012 127.600 > 14 31 Te 0.18354749292154 0.31645250707846 0.63643120933012 127.600 > 15 32 Te 0.31645250707846 0.81645250707846 0.63643120933012 127.600 > 16 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.820126680000001 0.000000000000000 0.000000000000000 b 0.000000000000000 16.820126680000001 0.000000000000000 c 0.000000000000000 0.000000000000000 15.350036950000000 Atomic positions (fractional): *1 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 1 2 K 0.50000000000000 0.00000000000000 0.00000000000000 39.098 > 1 3 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 1 4 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 > 1 5 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 > 2 6 K 0.75000000000000 0.25000000000000 0.00000000000000 39.098 > 2 7 K 0.25000000000000 0.75000000000000 0.00000000000000 39.098 > 2 8 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 > 2 *9 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 3 10 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 > 3 11 K 0.00000000000000 0.50000000000000 0.25000000000000 39.098 > 3 12 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 3 13 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 > 4 14 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 > 4 15 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 > 4 16 K 0.75000000000000 0.75000000000000 0.25000000000000 39.098 > 4 17 K 0.25000000000000 0.25000000000000 0.50000000000000 39.098 > 1 18 K 0.75000000000000 0.25000000000000 0.50000000000000 39.098 > 1 19 K 0.25000000000000 0.75000000000000 0.50000000000000 39.098 > 1 20 K 0.75000000000000 0.75000000000000 0.50000000000000 39.098 > 1 21 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 2 22 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 2 23 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 2 24 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 > 2 25 K 0.25000000000000 0.25000000000000 0.75000000000000 39.098 > 3 26 K 0.75000000000000 0.25000000000000 0.75000000000000 39.098 > 3 27 K 0.25000000000000 0.75000000000000 0.75000000000000 39.098 > 3 28 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 > 3 29 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 4 30 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 > 4 31 K 0.00000000000000 0.50000000000000 0.75000000000000 39.098 > 4 32 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 4 *33 Sn 0.25000000000000 0.00000000000000 0.25000000000000 118.710 > 5 34 Sn 0.75000000000000 0.00000000000000 0.25000000000000 118.710 > 5 35 Sn 0.25000000000000 0.50000000000000 0.25000000000000 118.710 > 5 36 Sn 0.75000000000000 0.50000000000000 0.25000000000000 118.710 > 5 37 Sn 0.00000000000000 0.25000000000000 0.25000000000000 118.710 > 6 38 Sn 0.50000000000000 0.25000000000000 0.25000000000000 118.710 > 6 39 Sn 0.00000000000000 0.75000000000000 0.25000000000000 118.710 > 6 40 Sn 0.50000000000000 0.75000000000000 0.25000000000000 118.710 > 6 41 Sn 0.00000000000000 0.25000000000000 0.75000000000000 118.710 > 5 42 Sn 0.50000000000000 0.25000000000000 0.75000000000000 118.710 > 5 43 Sn 0.00000000000000 0.75000000000000 0.75000000000000 118.710 > 5 44 Sn 0.50000000000000 0.75000000000000 0.75000000000000 118.710 > 5 45 Sn 0.25000000000000 0.00000000000000 0.75000000000000 118.710 > 6 46 Sn 0.75000000000000 0.00000000000000 0.75000000000000 118.710 > 6 47 Sn 0.25000000000000 0.50000000000000 0.75000000000000 118.710 > 6 48 Sn 0.75000000000000 0.50000000000000 0.75000000000000 118.710 > 6 *49 Te 0.40822625353923 0.34177374646077 0.36356879066988 127.600 > 7 50 Te 0.90822625353923 0.34177374646077 0.36356879066988 127.600 > 7 51 Te 0.40822625353923 0.84177374646077 0.36356879066988 127.600 > 7 52 Te 0.90822625353923 0.84177374646077 0.36356879066988 127.600 > 7 53 Te 0.34177374646077 0.09177374646077 0.36356879066988 127.600 > 8 54 Te 0.84177374646077 0.09177374646077 0.36356879066988 127.600 > 8 55 Te 0.34177374646077 0.59177374646077 0.36356879066988 127.600 > 8 56 Te 0.84177374646077 0.59177374646077 0.36356879066988 127.600 > 8 *57 Te 0.00000000000000 0.25000000000000 0.00000000000000 127.600 > 9 58 Te 0.50000000000000 0.25000000000000 0.00000000000000 127.600 > 9 59 Te 0.00000000000000 0.75000000000000 0.00000000000000 127.600 > 9 60 Te 0.50000000000000 0.75000000000000 0.00000000000000 127.600 > 9 61 Te 0.25000000000000 0.00000000000000 0.00000000000000 127.600 > 10 62 Te 0.75000000000000 0.00000000000000 0.00000000000000 127.600 > 10 63 Te 0.25000000000000 0.50000000000000 0.00000000000000 127.600 > 10 64 Te 0.75000000000000 0.50000000000000 0.00000000000000 127.600 > 10 65 Te 0.09177374646077 0.15822625353923 0.36356879066988 127.600 > 11 66 Te 0.59177374646077 0.15822625353923 0.36356879066988 127.600 > 11 67 Te 0.09177374646077 0.65822625353923 0.36356879066988 127.600 > 11 68 Te 0.59177374646077 0.65822625353923 0.36356879066988 127.600 > 11 69 Te 0.15822625353923 0.40822625353923 0.36356879066988 127.600 > 12 70 Te 0.65822625353923 0.40822625353923 0.36356879066988 127.600 > 12 71 Te 0.15822625353923 0.90822625353923 0.36356879066988 127.600 > 12 72 Te 0.65822625353923 0.90822625353923 0.36356879066988 127.600 > 12 73 Te 0.09177374646077 0.34177374646077 0.13643120933012 127.600 > 13 74 Te 0.59177374646077 0.34177374646077 0.13643120933012 127.600 > 13 75 Te 0.09177374646077 0.84177374646077 0.13643120933012 127.600 > 13 76 Te 0.59177374646077 0.84177374646077 0.13643120933012 127.600 > 13 77 Te 0.15822625353923 0.09177374646077 0.13643120933012 127.600 > 14 78 Te 0.65822625353923 0.09177374646077 0.13643120933012 127.600 > 14 79 Te 0.15822625353923 0.59177374646077 0.13643120933012 127.600 > 14 80 Te 0.65822625353923 0.59177374646077 0.13643120933012 127.600 > 14 81 Te 0.34177374646077 0.40822625353923 0.13643120933012 127.600 > 15 82 Te 0.84177374646077 0.40822625353923 0.13643120933012 127.600 > 15 83 Te 0.34177374646077 0.90822625353923 0.13643120933012 127.600 > 15 84 Te 0.84177374646077 0.90822625353923 0.13643120933012 127.600 > 15 85 Te 0.40822625353923 0.15822625353923 0.13643120933012 127.600 > 16 86 Te 0.90822625353923 0.15822625353923 0.13643120933012 127.600 > 16 87 Te 0.40822625353923 0.65822625353923 0.13643120933012 127.600 > 16 88 Te 0.90822625353923 0.65822625353923 0.13643120933012 127.600 > 16 89 Te 0.15822625353923 0.09177374646077 0.86356879066988 127.600 > 7 90 Te 0.65822625353923 0.09177374646077 0.86356879066988 127.600 > 7 91 Te 0.15822625353923 0.59177374646077 0.86356879066988 127.600 > 7 92 Te 0.65822625353923 0.59177374646077 0.86356879066988 127.600 > 7 93 Te 0.09177374646077 0.34177374646077 0.86356879066988 127.600 > 8 94 Te 0.59177374646077 0.34177374646077 0.86356879066988 127.600 > 8 95 Te 0.09177374646077 0.84177374646077 0.86356879066988 127.600 > 8 96 Te 0.59177374646077 0.84177374646077 0.86356879066988 127.600 > 8 97 Te 0.25000000000000 0.00000000000000 0.50000000000000 127.600 > 9 98 Te 0.75000000000000 0.00000000000000 0.50000000000000 127.600 > 9 99 Te 0.25000000000000 0.50000000000000 0.50000000000000 127.600 > 9 100 Te 0.75000000000000 0.50000000000000 0.50000000000000 127.600 > 9 101 Te 0.00000000000000 0.25000000000000 0.50000000000000 127.600 > 10 102 Te 0.50000000000000 0.25000000000000 0.50000000000000 127.600 > 10 103 Te 0.00000000000000 0.75000000000000 0.50000000000000 127.600 > 10 104 Te 0.50000000000000 0.75000000000000 0.50000000000000 127.600 > 10 105 Te 0.34177374646077 0.40822625353923 0.86356879066988 127.600 > 11 106 Te 0.84177374646077 0.40822625353923 0.86356879066988 127.600 > 11 107 Te 0.34177374646077 0.90822625353923 0.86356879066988 127.600 > 11 108 Te 0.84177374646077 0.90822625353923 0.86356879066988 127.600 > 11 109 Te 0.40822625353923 0.15822625353923 0.86356879066988 127.600 > 12 110 Te 0.90822625353923 0.15822625353923 0.86356879066988 127.600 > 12 111 Te 0.40822625353923 0.65822625353923 0.86356879066988 127.600 > 12 112 Te 0.90822625353923 0.65822625353923 0.86356879066988 127.600 > 12 113 Te 0.34177374646077 0.09177374646077 0.63643120933012 127.600 > 13 114 Te 0.84177374646077 0.09177374646077 0.63643120933012 127.600 > 13 115 Te 0.34177374646077 0.59177374646077 0.63643120933012 127.600 > 13 116 Te 0.84177374646077 0.59177374646077 0.63643120933012 127.600 > 13 117 Te 0.40822625353923 0.34177374646077 0.63643120933012 127.600 > 14 118 Te 0.90822625353923 0.34177374646077 0.63643120933012 127.600 > 14 119 Te 0.40822625353923 0.84177374646077 0.63643120933012 127.600 > 14 120 Te 0.90822625353923 0.84177374646077 0.63643120933012 127.600 > 14 121 Te 0.09177374646077 0.15822625353923 0.63643120933012 127.600 > 15 122 Te 0.59177374646077 0.15822625353923 0.63643120933012 127.600 > 15 123 Te 0.09177374646077 0.65822625353923 0.63643120933012 127.600 > 15 124 Te 0.59177374646077 0.65822625353923 0.63643120933012 127.600 > 15 125 Te 0.15822625353923 0.40822625353923 0.63643120933012 127.600 > 16 126 Te 0.65822625353923 0.40822625353923 0.63643120933012 127.600 > 16 127 Te 0.15822625353923 0.90822625353923 0.63643120933012 127.600 > 16 128 Te 0.65822625353923 0.90822625353923 0.63643120933012 127.600 > 16 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 14.4135737 0.0000000 0.0000000 0.0000000 14.4135737 0.0000000 0.0000000 0.0000000 35.0168859 -------------------------- Born effective charges -------------------------- 1 K 1.6116457 0.4210018 0.0000000 -0.4210018 1.6116457 0.0000000 0.0000000 0.0000000 1.0443993 2 K 1.6116457 -0.4210018 0.0000000 0.4210018 1.6116457 0.0000000 0.0000000 0.0000000 1.0443993 3 K 1.3736354 0.0000000 0.0000000 0.0000000 1.3736354 0.0000000 0.0000000 0.0000000 1.4486249 4 K 1.3736354 0.0000000 0.0000000 0.0000000 1.3736354 0.0000000 0.0000000 0.0000000 1.4486249 5 Sn 1.4673749 0.0000000 0.0000000 0.0000000 1.4673749 0.0000000 0.0000000 0.0000000 6.0164366 6 Sn 1.4673749 0.0000000 0.0000000 0.0000000 1.4673749 0.0000000 0.0000000 0.0000000 6.0164366 7 Te -1.7294492 0.6756685 -1.4991041 0.6756685 -1.7294492 1.4991041 -1.7880105 1.7880105 -3.9265304 8 Te -1.7294492 -0.6756685 1.4991041 -0.6756685 -1.7294492 1.4991041 1.7880105 1.7880105 -3.9265304 9 Te 2.4651408 4.3305663 0.0000000 4.3305663 2.4651408 0.0000000 0.0000000 0.0000000 7.1966606 10 Te 2.4651408 -4.3305663 0.0000000 -4.3305663 2.4651408 0.0000000 0.0000000 0.0000000 7.1966606 11 Te -1.7294492 0.6756685 1.4991041 0.6756685 -1.7294492 -1.4991041 1.7880105 -1.7880105 -3.9265304 12 Te -1.7294492 -0.6756685 -1.4991041 -0.6756685 -1.7294492 -1.4991041 -1.7880105 -1.7880105 -3.9265304 13 Te -1.7294492 -0.6756685 -1.4991041 -0.6756685 -1.7294492 -1.4991041 -1.7880105 -1.7880105 -3.9265304 14 Te -1.7294492 0.6756685 1.4991041 0.6756685 -1.7294492 -1.4991041 1.7880105 -1.7880105 -3.9265304 15 Te -1.7294492 0.6756685 -1.4991041 0.6756685 -1.7294492 1.4991041 -1.7880105 1.7880105 -3.9265304 16 Te -1.7294492 -0.6756685 1.4991041 -0.6756685 -1.7294492 1.4991041 1.7880105 1.7880105 -3.9265304 ---------------------------------------------------------------------------- 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: 384/384 Permutation basis: 11568/11568 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 700 Number of blocks in projector: 700 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 228 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 194 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 150 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 128 Use standard eigh solver. Tree of FC basis block matrices: - (700, 685), data: False |-- (128, 123), data: True |-- (150, 147), data: True |-- (194, 189), data: True |-- (228, 226), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 160 - Time: 0.714 Solver_block: 160 / 160 - Time: 0.458 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.187 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 384/384 Permutation basis: 11568/11568 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 700 Number of blocks in projector: 700 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 228 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 194 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 150 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 128 Use standard eigh solver. Tree of FC basis block matrices: - (700, 685), data: False |-- (128, 123), data: True |-- (150, 147), data: True |-- (194, 189), data: True |-- (228, 226), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 06:45:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:45:44]------------------------- 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 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.205031670000000 4.205031670000000 7.675018475000000 b 4.205031670000000 -4.205031670000000 7.675018475000000 c 4.205031670000000 4.205031670000000 -7.675018475000000 Atomic positions (fractional): 1 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 2 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 3 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 4 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 5 Sn 0.25000000000000 0.75000000000000 0.50000000000000 118.710 6 Sn 0.75000000000000 0.25000000000000 0.50000000000000 118.710 7 Te 0.04711628359142 0.18002129774834 0.50000000000000 127.600 8 Te 0.54711628359142 0.04711628359142 0.86709498584308 127.600 9 Te 0.50000000000000 0.00000000000000 0.50000000000000 127.600 10 Te 0.00000000000000 0.50000000000000 0.50000000000000 127.600 11 Te 0.68002129774834 0.54711628359142 0.50000000000000 127.600 12 Te 0.18002129774834 0.68002129774834 0.13290501415692 127.600 13 Te 0.81997870225166 0.31997870225166 0.86709498584308 127.600 14 Te 0.31997870225166 0.45288371640858 0.50000000000000 127.600 15 Te 0.95288371640858 0.81997870225166 0.50000000000000 127.600 16 Te 0.45288371640858 0.95288371640858 0.13290501415692 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.820126680000001 0.000000000000000 0.000000000000000 b 0.000000000000000 16.820126680000001 0.000000000000000 c 0.000000000000000 0.000000000000000 15.350036950000000 Atomic positions (fractional): 1 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 1 2 K 0.50000000000000 0.00000000000000 0.00000000000000 39.098 > 1 3 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 1 4 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 > 1 5 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 > 5 6 K 0.75000000000000 0.25000000000000 0.00000000000000 39.098 > 5 7 K 0.25000000000000 0.75000000000000 0.00000000000000 39.098 > 5 8 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 > 5 9 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 9 10 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 > 9 11 K 0.00000000000000 0.50000000000000 0.25000000000000 39.098 > 9 12 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 9 13 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 > 13 14 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 > 13 15 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 > 13 16 K 0.75000000000000 0.75000000000000 0.25000000000000 39.098 > 13 17 K 0.25000000000000 0.25000000000000 0.50000000000000 39.098 > 1 18 K 0.75000000000000 0.25000000000000 0.50000000000000 39.098 > 1 19 K 0.25000000000000 0.75000000000000 0.50000000000000 39.098 > 1 20 K 0.75000000000000 0.75000000000000 0.50000000000000 39.098 > 1 21 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 5 22 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 5 23 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 5 24 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 > 5 25 K 0.25000000000000 0.25000000000000 0.75000000000000 39.098 > 9 26 K 0.75000000000000 0.25000000000000 0.75000000000000 39.098 > 9 27 K 0.25000000000000 0.75000000000000 0.75000000000000 39.098 > 9 28 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 > 9 29 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 13 30 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 > 13 31 K 0.00000000000000 0.50000000000000 0.75000000000000 39.098 > 13 32 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 13 33 Sn 0.25000000000000 0.00000000000000 0.25000000000000 118.710 > 33 34 Sn 0.75000000000000 0.00000000000000 0.25000000000000 118.710 > 33 35 Sn 0.25000000000000 0.50000000000000 0.25000000000000 118.710 > 33 36 Sn 0.75000000000000 0.50000000000000 0.25000000000000 118.710 > 33 37 Sn 0.00000000000000 0.25000000000000 0.25000000000000 118.710 > 37 38 Sn 0.50000000000000 0.25000000000000 0.25000000000000 118.710 > 37 39 Sn 0.00000000000000 0.75000000000000 0.25000000000000 118.710 > 37 40 Sn 0.50000000000000 0.75000000000000 0.25000000000000 118.710 > 37 41 Sn 0.00000000000000 0.25000000000000 0.75000000000000 118.710 > 33 42 Sn 0.50000000000000 0.25000000000000 0.75000000000000 118.710 > 33 43 Sn 0.00000000000000 0.75000000000000 0.75000000000000 118.710 > 33 44 Sn 0.50000000000000 0.75000000000000 0.75000000000000 118.710 > 33 45 Sn 0.25000000000000 0.00000000000000 0.75000000000000 118.710 > 37 46 Sn 0.75000000000000 0.00000000000000 0.75000000000000 118.710 > 37 47 Sn 0.25000000000000 0.50000000000000 0.75000000000000 118.710 > 37 48 Sn 0.75000000000000 0.50000000000000 0.75000000000000 118.710 > 37 49 Te 0.40822625353923 0.34177374646077 0.36356879066988 127.600 > 49 50 Te 0.90822625353923 0.34177374646077 0.36356879066988 127.600 > 49 51 Te 0.40822625353923 0.84177374646077 0.36356879066988 127.600 > 49 52 Te 0.90822625353923 0.84177374646077 0.36356879066988 127.600 > 49 53 Te 0.34177374646077 0.09177374646077 0.36356879066988 127.600 > 53 54 Te 0.84177374646077 0.09177374646077 0.36356879066988 127.600 > 53 55 Te 0.34177374646077 0.59177374646077 0.36356879066988 127.600 > 53 56 Te 0.84177374646077 0.59177374646077 0.36356879066988 127.600 > 53 57 Te 0.00000000000000 0.25000000000000 0.00000000000000 127.600 > 57 58 Te 0.50000000000000 0.25000000000000 0.00000000000000 127.600 > 57 59 Te 0.00000000000000 0.75000000000000 0.00000000000000 127.600 > 57 60 Te 0.50000000000000 0.75000000000000 0.00000000000000 127.600 > 57 61 Te 0.25000000000000 0.00000000000000 0.00000000000000 127.600 > 61 62 Te 0.75000000000000 0.00000000000000 0.00000000000000 127.600 > 61 63 Te 0.25000000000000 0.50000000000000 0.00000000000000 127.600 > 61 64 Te 0.75000000000000 0.50000000000000 0.00000000000000 127.600 > 61 65 Te 0.09177374646077 0.15822625353923 0.36356879066988 127.600 > 65 66 Te 0.59177374646077 0.15822625353923 0.36356879066988 127.600 > 65 67 Te 0.09177374646077 0.65822625353923 0.36356879066988 127.600 > 65 68 Te 0.59177374646077 0.65822625353923 0.36356879066988 127.600 > 65 69 Te 0.15822625353923 0.40822625353923 0.36356879066988 127.600 > 69 70 Te 0.65822625353923 0.40822625353923 0.36356879066988 127.600 > 69 71 Te 0.15822625353923 0.90822625353923 0.36356879066988 127.600 > 69 72 Te 0.65822625353923 0.90822625353923 0.36356879066988 127.600 > 69 73 Te 0.09177374646077 0.34177374646077 0.13643120933012 127.600 > 73 74 Te 0.59177374646077 0.34177374646077 0.13643120933012 127.600 > 73 75 Te 0.09177374646077 0.84177374646077 0.13643120933012 127.600 > 73 76 Te 0.59177374646077 0.84177374646077 0.13643120933012 127.600 > 73 77 Te 0.15822625353923 0.09177374646077 0.13643120933012 127.600 > 77 78 Te 0.65822625353923 0.09177374646077 0.13643120933012 127.600 > 77 79 Te 0.15822625353923 0.59177374646077 0.13643120933012 127.600 > 77 80 Te 0.65822625353923 0.59177374646077 0.13643120933012 127.600 > 77 81 Te 0.34177374646077 0.40822625353923 0.13643120933012 127.600 > 81 82 Te 0.84177374646077 0.40822625353923 0.13643120933012 127.600 > 81 83 Te 0.34177374646077 0.90822625353923 0.13643120933012 127.600 > 81 84 Te 0.84177374646077 0.90822625353923 0.13643120933012 127.600 > 81 85 Te 0.40822625353923 0.15822625353923 0.13643120933012 127.600 > 85 86 Te 0.90822625353923 0.15822625353923 0.13643120933012 127.600 > 85 87 Te 0.40822625353923 0.65822625353923 0.13643120933012 127.600 > 85 88 Te 0.90822625353923 0.65822625353923 0.13643120933012 127.600 > 85 89 Te 0.15822625353923 0.09177374646077 0.86356879066988 127.600 > 49 90 Te 0.65822625353923 0.09177374646077 0.86356879066988 127.600 > 49 91 Te 0.15822625353923 0.59177374646077 0.86356879066988 127.600 > 49 92 Te 0.65822625353923 0.59177374646077 0.86356879066988 127.600 > 49 93 Te 0.09177374646077 0.34177374646077 0.86356879066988 127.600 > 53 94 Te 0.59177374646077 0.34177374646077 0.86356879066988 127.600 > 53 95 Te 0.09177374646077 0.84177374646077 0.86356879066988 127.600 > 53 96 Te 0.59177374646077 0.84177374646077 0.86356879066988 127.600 > 53 97 Te 0.25000000000000 0.00000000000000 0.50000000000000 127.600 > 57 98 Te 0.75000000000000 0.00000000000000 0.50000000000000 127.600 > 57 99 Te 0.25000000000000 0.50000000000000 0.50000000000000 127.600 > 57 100 Te 0.75000000000000 0.50000000000000 0.50000000000000 127.600 > 57 101 Te 0.00000000000000 0.25000000000000 0.50000000000000 127.600 > 61 102 Te 0.50000000000000 0.25000000000000 0.50000000000000 127.600 > 61 103 Te 0.00000000000000 0.75000000000000 0.50000000000000 127.600 > 61 104 Te 0.50000000000000 0.75000000000000 0.50000000000000 127.600 > 61 105 Te 0.34177374646077 0.40822625353923 0.86356879066988 127.600 > 65 106 Te 0.84177374646077 0.40822625353923 0.86356879066988 127.600 > 65 107 Te 0.34177374646077 0.90822625353923 0.86356879066988 127.600 > 65 108 Te 0.84177374646077 0.90822625353923 0.86356879066988 127.600 > 65 109 Te 0.40822625353923 0.15822625353923 0.86356879066988 127.600 > 69 110 Te 0.90822625353923 0.15822625353923 0.86356879066988 127.600 > 69 111 Te 0.40822625353923 0.65822625353923 0.86356879066988 127.600 > 69 112 Te 0.90822625353923 0.65822625353923 0.86356879066988 127.600 > 69 113 Te 0.34177374646077 0.09177374646077 0.63643120933012 127.600 > 73 114 Te 0.84177374646077 0.09177374646077 0.63643120933012 127.600 > 73 115 Te 0.34177374646077 0.59177374646077 0.63643120933012 127.600 > 73 116 Te 0.84177374646077 0.59177374646077 0.63643120933012 127.600 > 73 117 Te 0.40822625353923 0.34177374646077 0.63643120933012 127.600 > 77 118 Te 0.90822625353923 0.34177374646077 0.63643120933012 127.600 > 77 119 Te 0.40822625353923 0.84177374646077 0.63643120933012 127.600 > 77 120 Te 0.90822625353923 0.84177374646077 0.63643120933012 127.600 > 77 121 Te 0.09177374646077 0.15822625353923 0.63643120933012 127.600 > 81 122 Te 0.59177374646077 0.15822625353923 0.63643120933012 127.600 > 81 123 Te 0.09177374646077 0.65822625353923 0.63643120933012 127.600 > 81 124 Te 0.59177374646077 0.65822625353923 0.63643120933012 127.600 > 81 125 Te 0.15822625353923 0.40822625353923 0.63643120933012 127.600 > 85 126 Te 0.65822625353923 0.40822625353923 0.63643120933012 127.600 > 85 127 Te 0.15822625353923 0.90822625353923 0.63643120933012 127.600 > 85 128 Te 0.65822625353923 0.90822625353923 0.63643120933012 127.600 > 85 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 14.4135737 0.0000000 0.0000000 0.0000000 14.4135737 0.0000000 0.0000000 0.0000000 35.0168859 -------------------------- Born effective charges -------------------------- 1 K 1.6116457 0.4210018 0.0000000 -0.4210018 1.6116457 0.0000000 0.0000000 0.0000000 1.0443993 2 K 1.6116457 -0.4210018 0.0000000 0.4210018 1.6116457 0.0000000 0.0000000 0.0000000 1.0443993 3 K 1.3736354 0.0000000 0.0000000 0.0000000 1.3736354 0.0000000 0.0000000 0.0000000 1.4486249 4 K 1.3736354 0.0000000 0.0000000 0.0000000 1.3736354 0.0000000 0.0000000 0.0000000 1.4486249 5 Sn 1.4673749 0.0000000 0.0000000 0.0000000 1.4673749 0.0000000 0.0000000 0.0000000 6.0164366 6 Sn 1.4673749 0.0000000 0.0000000 0.0000000 1.4673749 0.0000000 0.0000000 0.0000000 6.0164366 7 Te -1.7294492 0.6756685 -1.4991041 0.6756685 -1.7294492 1.4991041 -1.7880105 1.7880105 -3.9265304 8 Te -1.7294492 -0.6756685 1.4991041 -0.6756685 -1.7294492 1.4991041 1.7880105 1.7880105 -3.9265304 9 Te 2.4651408 4.3305663 0.0000000 4.3305663 2.4651408 0.0000000 0.0000000 0.0000000 7.1966606 10 Te 2.4651408 -4.3305663 0.0000000 -4.3305663 2.4651408 0.0000000 0.0000000 0.0000000 7.1966606 11 Te -1.7294492 0.6756685 1.4991041 0.6756685 -1.7294492 -1.4991041 1.7880105 -1.7880105 -3.9265304 12 Te -1.7294492 -0.6756685 -1.4991041 -0.6756685 -1.7294492 -1.4991041 -1.7880105 -1.7880105 -3.9265304 13 Te -1.7294492 -0.6756685 -1.4991041 -0.6756685 -1.7294492 -1.4991041 -1.7880105 -1.7880105 -3.9265304 14 Te -1.7294492 0.6756685 1.4991041 0.6756685 -1.7294492 -1.4991041 1.7880105 -1.7880105 -3.9265304 15 Te -1.7294492 0.6756685 -1.4991041 0.6756685 -1.7294492 1.4991041 -1.7880105 1.7880105 -3.9265304 16 Te -1.7294492 -0.6756685 1.4991041 -0.6756685 -1.7294492 1.4991041 1.7880105 1.7880105 -3.9265304 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 57, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (xxx) -0.00000001 (xxx) -0.00000001 (xxx) 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 2026-01-08 06:45:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:45:56]------------------------- 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 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.205031670000000 4.205031670000000 7.675018475000000 b 4.205031670000000 -4.205031670000000 7.675018475000000 c 4.205031670000000 4.205031670000000 -7.675018475000000 Atomic positions (fractional): 1 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 2 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 3 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 4 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 5 Sn 0.25000000000000 0.75000000000000 0.50000000000000 118.710 6 Sn 0.75000000000000 0.25000000000000 0.50000000000000 118.710 7 Te 0.04711628359142 0.18002129774834 0.50000000000000 127.600 8 Te 0.54711628359142 0.04711628359142 0.86709498584308 127.600 9 Te 0.50000000000000 0.00000000000000 0.50000000000000 127.600 10 Te 0.00000000000000 0.50000000000000 0.50000000000000 127.600 11 Te 0.68002129774834 0.54711628359142 0.50000000000000 127.600 12 Te 0.18002129774834 0.68002129774834 0.13290501415692 127.600 13 Te 0.81997870225166 0.31997870225166 0.86709498584308 127.600 14 Te 0.31997870225166 0.45288371640858 0.50000000000000 127.600 15 Te 0.95288371640858 0.81997870225166 0.50000000000000 127.600 16 Te 0.45288371640858 0.95288371640858 0.13290501415692 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.820126680000001 0.000000000000000 0.000000000000000 b 0.000000000000000 16.820126680000001 0.000000000000000 c 0.000000000000000 0.000000000000000 15.350036950000000 Atomic positions (fractional): 1 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 1 2 K 0.50000000000000 0.00000000000000 0.00000000000000 39.098 > 1 3 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 1 4 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 > 1 5 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 > 5 6 K 0.75000000000000 0.25000000000000 0.00000000000000 39.098 > 5 7 K 0.25000000000000 0.75000000000000 0.00000000000000 39.098 > 5 8 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 > 5 9 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 9 10 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 > 9 11 K 0.00000000000000 0.50000000000000 0.25000000000000 39.098 > 9 12 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 9 13 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 > 13 14 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 > 13 15 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 > 13 16 K 0.75000000000000 0.75000000000000 0.25000000000000 39.098 > 13 17 K 0.25000000000000 0.25000000000000 0.50000000000000 39.098 > 1 18 K 0.75000000000000 0.25000000000000 0.50000000000000 39.098 > 1 19 K 0.25000000000000 0.75000000000000 0.50000000000000 39.098 > 1 20 K 0.75000000000000 0.75000000000000 0.50000000000000 39.098 > 1 21 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 5 22 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 5 23 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 5 24 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 > 5 25 K 0.25000000000000 0.25000000000000 0.75000000000000 39.098 > 9 26 K 0.75000000000000 0.25000000000000 0.75000000000000 39.098 > 9 27 K 0.25000000000000 0.75000000000000 0.75000000000000 39.098 > 9 28 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 > 9 29 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 13 30 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 > 13 31 K 0.00000000000000 0.50000000000000 0.75000000000000 39.098 > 13 32 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 13 33 Sn 0.25000000000000 0.00000000000000 0.25000000000000 118.710 > 33 34 Sn 0.75000000000000 0.00000000000000 0.25000000000000 118.710 > 33 35 Sn 0.25000000000000 0.50000000000000 0.25000000000000 118.710 > 33 36 Sn 0.75000000000000 0.50000000000000 0.25000000000000 118.710 > 33 37 Sn 0.00000000000000 0.25000000000000 0.25000000000000 118.710 > 37 38 Sn 0.50000000000000 0.25000000000000 0.25000000000000 118.710 > 37 39 Sn 0.00000000000000 0.75000000000000 0.25000000000000 118.710 > 37 40 Sn 0.50000000000000 0.75000000000000 0.25000000000000 118.710 > 37 41 Sn 0.00000000000000 0.25000000000000 0.75000000000000 118.710 > 33 42 Sn 0.50000000000000 0.25000000000000 0.75000000000000 118.710 > 33 43 Sn 0.00000000000000 0.75000000000000 0.75000000000000 118.710 > 33 44 Sn 0.50000000000000 0.75000000000000 0.75000000000000 118.710 > 33 45 Sn 0.25000000000000 0.00000000000000 0.75000000000000 118.710 > 37 46 Sn 0.75000000000000 0.00000000000000 0.75000000000000 118.710 > 37 47 Sn 0.25000000000000 0.50000000000000 0.75000000000000 118.710 > 37 48 Sn 0.75000000000000 0.50000000000000 0.75000000000000 118.710 > 37 49 Te 0.40822625353923 0.34177374646077 0.36356879066988 127.600 > 49 50 Te 0.90822625353923 0.34177374646077 0.36356879066988 127.600 > 49 51 Te 0.40822625353923 0.84177374646077 0.36356879066988 127.600 > 49 52 Te 0.90822625353923 0.84177374646077 0.36356879066988 127.600 > 49 53 Te 0.34177374646077 0.09177374646077 0.36356879066988 127.600 > 53 54 Te 0.84177374646077 0.09177374646077 0.36356879066988 127.600 > 53 55 Te 0.34177374646077 0.59177374646077 0.36356879066988 127.600 > 53 56 Te 0.84177374646077 0.59177374646077 0.36356879066988 127.600 > 53 57 Te 0.00000000000000 0.25000000000000 0.00000000000000 127.600 > 57 58 Te 0.50000000000000 0.25000000000000 0.00000000000000 127.600 > 57 59 Te 0.00000000000000 0.75000000000000 0.00000000000000 127.600 > 57 60 Te 0.50000000000000 0.75000000000000 0.00000000000000 127.600 > 57 61 Te 0.25000000000000 0.00000000000000 0.00000000000000 127.600 > 61 62 Te 0.75000000000000 0.00000000000000 0.00000000000000 127.600 > 61 63 Te 0.25000000000000 0.50000000000000 0.00000000000000 127.600 > 61 64 Te 0.75000000000000 0.50000000000000 0.00000000000000 127.600 > 61 65 Te 0.09177374646077 0.15822625353923 0.36356879066988 127.600 > 65 66 Te 0.59177374646077 0.15822625353923 0.36356879066988 127.600 > 65 67 Te 0.09177374646077 0.65822625353923 0.36356879066988 127.600 > 65 68 Te 0.59177374646077 0.65822625353923 0.36356879066988 127.600 > 65 69 Te 0.15822625353923 0.40822625353923 0.36356879066988 127.600 > 69 70 Te 0.65822625353923 0.40822625353923 0.36356879066988 127.600 > 69 71 Te 0.15822625353923 0.90822625353923 0.36356879066988 127.600 > 69 72 Te 0.65822625353923 0.90822625353923 0.36356879066988 127.600 > 69 73 Te 0.09177374646077 0.34177374646077 0.13643120933012 127.600 > 73 74 Te 0.59177374646077 0.34177374646077 0.13643120933012 127.600 > 73 75 Te 0.09177374646077 0.84177374646077 0.13643120933012 127.600 > 73 76 Te 0.59177374646077 0.84177374646077 0.13643120933012 127.600 > 73 77 Te 0.15822625353923 0.09177374646077 0.13643120933012 127.600 > 77 78 Te 0.65822625353923 0.09177374646077 0.13643120933012 127.600 > 77 79 Te 0.15822625353923 0.59177374646077 0.13643120933012 127.600 > 77 80 Te 0.65822625353923 0.59177374646077 0.13643120933012 127.600 > 77 81 Te 0.34177374646077 0.40822625353923 0.13643120933012 127.600 > 81 82 Te 0.84177374646077 0.40822625353923 0.13643120933012 127.600 > 81 83 Te 0.34177374646077 0.90822625353923 0.13643120933012 127.600 > 81 84 Te 0.84177374646077 0.90822625353923 0.13643120933012 127.600 > 81 85 Te 0.40822625353923 0.15822625353923 0.13643120933012 127.600 > 85 86 Te 0.90822625353923 0.15822625353923 0.13643120933012 127.600 > 85 87 Te 0.40822625353923 0.65822625353923 0.13643120933012 127.600 > 85 88 Te 0.90822625353923 0.65822625353923 0.13643120933012 127.600 > 85 89 Te 0.15822625353923 0.09177374646077 0.86356879066988 127.600 > 49 90 Te 0.65822625353923 0.09177374646077 0.86356879066988 127.600 > 49 91 Te 0.15822625353923 0.59177374646077 0.86356879066988 127.600 > 49 92 Te 0.65822625353923 0.59177374646077 0.86356879066988 127.600 > 49 93 Te 0.09177374646077 0.34177374646077 0.86356879066988 127.600 > 53 94 Te 0.59177374646077 0.34177374646077 0.86356879066988 127.600 > 53 95 Te 0.09177374646077 0.84177374646077 0.86356879066988 127.600 > 53 96 Te 0.59177374646077 0.84177374646077 0.86356879066988 127.600 > 53 97 Te 0.25000000000000 0.00000000000000 0.50000000000000 127.600 > 57 98 Te 0.75000000000000 0.00000000000000 0.50000000000000 127.600 > 57 99 Te 0.25000000000000 0.50000000000000 0.50000000000000 127.600 > 57 100 Te 0.75000000000000 0.50000000000000 0.50000000000000 127.600 > 57 101 Te 0.00000000000000 0.25000000000000 0.50000000000000 127.600 > 61 102 Te 0.50000000000000 0.25000000000000 0.50000000000000 127.600 > 61 103 Te 0.00000000000000 0.75000000000000 0.50000000000000 127.600 > 61 104 Te 0.50000000000000 0.75000000000000 0.50000000000000 127.600 > 61 105 Te 0.34177374646077 0.40822625353923 0.86356879066988 127.600 > 65 106 Te 0.84177374646077 0.40822625353923 0.86356879066988 127.600 > 65 107 Te 0.34177374646077 0.90822625353923 0.86356879066988 127.600 > 65 108 Te 0.84177374646077 0.90822625353923 0.86356879066988 127.600 > 65 109 Te 0.40822625353923 0.15822625353923 0.86356879066988 127.600 > 69 110 Te 0.90822625353923 0.15822625353923 0.86356879066988 127.600 > 69 111 Te 0.40822625353923 0.65822625353923 0.86356879066988 127.600 > 69 112 Te 0.90822625353923 0.65822625353923 0.86356879066988 127.600 > 69 113 Te 0.34177374646077 0.09177374646077 0.63643120933012 127.600 > 73 114 Te 0.84177374646077 0.09177374646077 0.63643120933012 127.600 > 73 115 Te 0.34177374646077 0.59177374646077 0.63643120933012 127.600 > 73 116 Te 0.84177374646077 0.59177374646077 0.63643120933012 127.600 > 73 117 Te 0.40822625353923 0.34177374646077 0.63643120933012 127.600 > 77 118 Te 0.90822625353923 0.34177374646077 0.63643120933012 127.600 > 77 119 Te 0.40822625353923 0.84177374646077 0.63643120933012 127.600 > 77 120 Te 0.90822625353923 0.84177374646077 0.63643120933012 127.600 > 77 121 Te 0.09177374646077 0.15822625353923 0.63643120933012 127.600 > 81 122 Te 0.59177374646077 0.15822625353923 0.63643120933012 127.600 > 81 123 Te 0.09177374646077 0.65822625353923 0.63643120933012 127.600 > 81 124 Te 0.59177374646077 0.65822625353923 0.63643120933012 127.600 > 81 125 Te 0.15822625353923 0.40822625353923 0.63643120933012 127.600 > 85 126 Te 0.65822625353923 0.40822625353923 0.63643120933012 127.600 > 85 127 Te 0.15822625353923 0.90822625353923 0.63643120933012 127.600 > 85 128 Te 0.65822625353923 0.90822625353923 0.63643120933012 127.600 > 85 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 14.4135737 0.0000000 0.0000000 0.0000000 14.4135737 0.0000000 0.0000000 0.0000000 35.0168859 -------------------------- Born effective charges -------------------------- 1 K 1.6116457 0.4210018 0.0000000 -0.4210018 1.6116457 0.0000000 0.0000000 0.0000000 1.0443993 2 K 1.6116457 -0.4210018 0.0000000 0.4210018 1.6116457 0.0000000 0.0000000 0.0000000 1.0443993 3 K 1.3736354 0.0000000 0.0000000 0.0000000 1.3736354 0.0000000 0.0000000 0.0000000 1.4486249 4 K 1.3736354 0.0000000 0.0000000 0.0000000 1.3736354 0.0000000 0.0000000 0.0000000 1.4486249 5 Sn 1.4673749 0.0000000 0.0000000 0.0000000 1.4673749 0.0000000 0.0000000 0.0000000 6.0164366 6 Sn 1.4673749 0.0000000 0.0000000 0.0000000 1.4673749 0.0000000 0.0000000 0.0000000 6.0164366 7 Te -1.7294492 0.6756685 -1.4991041 0.6756685 -1.7294492 1.4991041 -1.7880105 1.7880105 -3.9265304 8 Te -1.7294492 -0.6756685 1.4991041 -0.6756685 -1.7294492 1.4991041 1.7880105 1.7880105 -3.9265304 9 Te 2.4651408 4.3305663 0.0000000 4.3305663 2.4651408 0.0000000 0.0000000 0.0000000 7.1966606 10 Te 2.4651408 -4.3305663 0.0000000 -4.3305663 2.4651408 0.0000000 0.0000000 0.0000000 7.1966606 11 Te -1.7294492 0.6756685 1.4991041 0.6756685 -1.7294492 -1.4991041 1.7880105 -1.7880105 -3.9265304 12 Te -1.7294492 -0.6756685 -1.4991041 -0.6756685 -1.7294492 -1.4991041 -1.7880105 -1.7880105 -3.9265304 13 Te -1.7294492 -0.6756685 -1.4991041 -0.6756685 -1.7294492 -1.4991041 -1.7880105 -1.7880105 -3.9265304 14 Te -1.7294492 0.6756685 1.4991041 0.6756685 -1.7294492 -1.4991041 1.7880105 -1.7880105 -3.9265304 15 Te -1.7294492 0.6756685 -1.4991041 0.6756685 -1.7294492 1.4991041 -1.7880105 1.7880105 -3.9265304 16 Te -1.7294492 -0.6756685 1.4991041 -0.6756685 -1.7294492 1.4991041 1.7880105 1.7880105 -3.9265304 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (xxx) -0.00000001 (xxx) -0.00000001 (xxx) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 3 6 12 ] Grid generation matrix: [ 0 6 6 ] [ 6 0 6 ] [ 3 3 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: 0.51, Number of G-points: 291, Lambda: 0.24 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/32) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.986 ( 0.000 0.000 0.000) 0.000 0.986 ( 0.000 0.000 0.000) 0.000 1.050 ( 0.000 0.000 0.000) 0.000 1.050 ( 0.000 0.000 0.000) 0.000 1.356 ( 0.000 0.000 0.000) 0.000 1.356 ( 0.000 0.000 0.000) 0.000 1.519 ( 0.000 0.000 0.000) 0.000 1.539 ( 0.000 0.000 0.000) 0.000 1.572 ( 0.000 0.000 0.000) 0.000 1.657 ( 0.000 0.000 0.000) 0.000 1.770 ( 0.000 0.000 0.000) 0.000 1.770 ( 0.000 0.000 0.000) 0.000 2.034 ( 0.000 0.000 0.000) 0.000 2.034 ( 0.000 0.000 0.000) 0.000 2.094 ( 0.000 0.000 0.000) 0.000 2.127 ( 0.000 0.000 0.000) 0.000 2.189 ( 0.000 0.000 0.000) 0.000 2.189 ( 0.000 0.000 0.000) 0.000 2.191 ( 0.000 0.000 0.000) 0.000 2.440 ( 0.000 0.000 0.000) 0.000 2.454 ( 0.000 0.000 0.000) 0.000 2.454 ( 0.000 0.000 0.000) 0.000 2.656 ( 0.000 0.000 0.000) 0.000 2.656 ( 0.000 0.000 0.000) 0.000 2.807 ( 0.000 0.000 0.000) 0.000 2.807 ( 0.000 0.000 0.000) 0.000 2.940 ( 0.000 0.000 0.000) 0.000 3.053 ( 0.000 0.000 0.000) 0.000 3.284 ( 0.000 0.000 0.000) 0.000 3.353 ( 0.000 0.000 0.000) 0.000 3.412 ( 0.000 0.000 0.000) 0.000 3.558 ( 0.000 0.000 0.000) 0.000 3.632 ( 0.000 0.000 0.000) 0.000 3.639 ( 0.000 0.000 0.000) 0.000 3.857 ( 0.000 0.000 0.000) 0.000 3.900 ( 0.000 0.000 0.000) 0.000 3.900 ( 0.000 0.000 0.000) 0.000 3.986 ( 0.000 0.000 0.000) 0.000 3.986 ( 0.000 0.000 0.000) 0.000 5.185 ( 0.000 0.000 0.000) 0.000 5.185 ( 0.000 0.000 0.000) 0.000 5.197 ( 0.000 0.000 0.000) 0.000 5.197 ( 0.000 0.000 0.000) 0.000 5.409 ( 0.000 0.000 0.000) 0.000 5.621 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/32) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 67 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.542 ( 10.741 0.000 3.135) 11.189 0.675 ( 5.523 -0.000 13.788) 14.853 0.796 ( 7.606 0.000 0.554) 7.626 1.007 ( -1.470 -0.000 0.239) 1.489 1.025 ( 0.482 0.000 -1.165) 1.261 1.067 ( 0.362 0.000 -0.679) 0.769 1.201 ( 0.372 0.000 -2.749) 2.774 1.213 ( -1.609 0.000 -7.251) 7.427 1.244 ( 1.053 0.000 0.100) 1.058 1.287 ( -2.096 0.000 -3.246) 3.864 1.536 ( -0.088 -0.000 0.888) 0.893 1.633 ( -5.213 0.000 -3.172) 6.102 1.811 ( -3.962 -0.000 8.311) 9.207 1.828 ( -0.503 0.000 -3.483) 3.519 1.895 ( 3.106 0.000 -2.039) 3.715 1.929 ( -1.425 0.000 -0.600) 1.546 1.991 ( 0.699 0.000 -2.889) 2.972 2.045 ( -2.031 -0.000 2.526) 3.241 2.088 ( -4.606 -0.000 4.286) 6.291 2.102 ( 1.617 0.000 -5.275) 5.517 2.357 ( 5.592 0.000 1.423) 5.770 2.427 ( 3.422 -0.000 3.588) 4.958 2.472 ( -1.094 -0.000 5.875) 5.976 2.491 ( -3.051 -0.000 5.284) 6.102 2.540 ( 1.289 -0.000 2.233) 2.578 2.748 ( -1.110 0.000 -11.505) 11.559 2.946 ( 11.473 0.000 1.380) 11.555 2.960 ( -0.139 -0.000 0.319) 0.348 3.033 ( 8.597 0.000 3.065) 9.127 3.094 ( 0.654 0.000 -1.163) 1.334 3.272 ( 5.888 -0.000 7.476) 9.516 3.310 ( 2.489 -0.000 8.340) 8.704 3.573 ( -1.342 -0.000 3.365) 3.622 3.609 ( 0.195 0.000 -1.866) 1.876 3.696 ( 6.256 0.000 1.130) 6.357 3.726 ( -2.319 -0.000 10.420) 10.675 3.740 ( -0.032 -0.000 7.620) 7.620 3.863 ( -0.250 0.000 -1.758) 1.776 3.893 ( 0.882 0.000 -1.447) 1.695 3.894 ( -0.090 -0.000 0.235) 0.251 3.946 ( -0.936 -0.000 -0.203) 0.958 4.055 ( -3.634 -0.000 -1.040) 3.780 5.074 ( -0.790 0.000 -3.182) 3.278 5.078 ( -0.860 0.000 -3.532) 3.635 5.313 ( 1.412 -0.000 3.435) 3.714 5.353 ( 1.679 0.000 0.594) 1.781 5.447 ( 1.472 -0.000 1.136) 1.859 5.558 ( -2.996 -0.000 -0.562) 3.048 ======================= Grid point 3 (3/32) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.318 ( 7.362 7.362 0.000) 10.411 0.323 ( 7.310 7.310 0.000) 10.338 0.609 ( 11.051 11.051 0.000) 15.628 0.994 ( -0.183 -0.183 0.000) 0.259 1.027 ( 0.234 0.234 0.000) 0.331 1.067 ( 0.665 0.665 0.000) 0.941 1.226 ( 1.535 1.535 0.000) 2.171 1.286 ( -3.309 -3.309 0.000) 4.680 1.325 ( -1.354 -1.354 0.000) 1.915 1.468 ( -1.372 -1.372 0.000) 1.940 1.472 ( -3.400 -3.400 0.000) 4.808 1.634 ( 0.118 0.118 0.000) 0.167 1.763 ( 5.853 5.853 0.000) 8.278 1.776 ( -3.440 -3.440 0.000) 4.865 1.853 ( 3.419 3.419 0.000) 4.835 1.976 ( -5.346 -5.346 0.000) 7.560 2.011 ( 2.334 2.334 0.000) 3.301 2.105 ( -0.305 -0.305 0.000) 0.431 2.149 ( -1.683 -1.683 0.000) 2.380 2.182 ( -0.331 -0.331 0.000) 0.468 2.251 ( 3.064 3.064 0.000) 4.333 2.288 ( 0.176 0.176 0.000) 0.249 2.396 ( -1.821 -1.821 0.000) 2.576 2.442 ( -1.395 -1.395 0.000) 1.972 2.471 ( 0.069 0.069 0.000) 0.098 2.688 ( 1.113 1.113 0.000) 1.574 2.875 ( 3.272 3.272 0.000) 4.627 2.902 ( 1.245 1.245 0.000) 1.760 2.963 ( 3.147 3.147 0.000) 4.450 3.002 ( 1.517 1.517 0.000) 2.145 3.228 ( 5.760 5.760 0.000) 8.145 3.301 ( 3.398 3.398 0.000) 4.806 3.387 ( 0.924 0.924 0.000) 1.307 3.526 ( 1.243 1.243 0.000) 1.758 3.591 ( 5.309 5.309 0.000) 7.508 3.630 ( -0.366 -0.366 0.000) 0.518 3.633 ( 0.097 0.097 0.000) 0.137 3.874 ( 0.748 0.748 0.000) 1.058 3.888 ( -0.421 -0.421 0.000) 0.595 3.911 ( 0.547 0.547 0.000) 0.774 3.975 ( -0.397 -0.397 0.000) 0.562 4.122 ( -1.602 -1.602 0.000) 2.265 5.150 ( -2.236 -2.236 0.000) 3.162 5.170 ( -1.164 -1.164 0.000) 1.646 5.205 ( 0.886 0.886 0.000) 1.253 5.339 ( 1.392 1.392 0.000) 1.968 5.421 ( 0.611 0.611 0.000) 0.864 5.589 ( -1.385 -1.385 0.000) 1.959 ======================= Grid point 4 (4/32) ======================= q-point: ( 0.00 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.730 ( 4.288 2.103 5.015) 6.925 0.734 ( 1.702 1.796 4.928) 5.515 0.915 ( 0.481 -0.161 1.533) 1.615 0.969 ( -2.618 2.295 -0.807) 3.574 1.028 ( -0.316 -0.319 -1.230) 1.309 1.095 ( -0.217 0.495 -3.975) 4.012 1.127 ( -1.363 -1.206 1.811) 2.567 1.182 ( 0.258 -0.567 -4.680) 4.721 1.244 ( -0.911 -0.466 1.419) 1.749 1.296 ( -0.640 -0.093 -2.684) 2.761 1.452 ( 3.428 -5.426 -0.269) 6.423 1.503 ( -3.244 -7.123 -4.307) 8.934 1.742 ( -2.026 0.501 6.394) 6.726 1.875 ( 1.282 -0.367 -2.978) 3.263 1.923 ( -1.485 -1.973 1.739) 3.020 1.979 ( 0.973 7.302 1.541) 7.526 1.989 ( -1.252 0.432 1.133) 1.742 2.047 ( 0.006 3.439 -2.357) 4.169 2.100 ( 1.310 5.407 -0.480) 5.584 2.142 ( 2.022 0.186 -5.290) 5.667 2.414 ( -3.129 -0.907 4.675) 5.698 2.439 ( 0.962 -0.082 3.282) 3.421 2.453 ( 1.441 -0.874 7.505) 7.692 2.491 ( 2.331 0.562 4.501) 5.100 2.557 ( 1.457 -0.777 -1.687) 2.360 2.723 ( -1.116 -0.161 -11.243) 11.300 2.929 ( 1.792 -5.107 3.888) 6.664 3.027 ( 0.406 -0.504 -3.970) 4.023 3.034 ( 7.227 -7.466 -1.377) 10.482 3.088 ( -2.587 -4.225 -4.690) 6.822 3.312 ( -0.154 -0.632 9.810) 9.831 3.499 ( 5.307 3.228 -5.928) 8.587 3.543 ( -0.603 -0.683 3.008) 3.142 3.613 ( 1.238 -0.388 -2.618) 2.922 3.686 ( -1.112 -0.825 8.427) 8.540 3.750 ( 0.199 0.039 6.377) 6.381 3.835 ( 3.972 1.499 -2.782) 5.075 3.874 ( 0.836 0.428 -3.680) 3.798 3.911 ( 1.321 0.740 -0.782) 1.705 3.919 ( -0.604 1.689 -0.171) 1.802 3.953 ( 1.189 -0.801 0.038) 1.434 3.988 ( -2.141 0.923 -1.992) 3.066 5.032 ( -1.569 -1.176 0.436) 2.009 5.060 ( -0.925 0.130 -1.977) 2.187 5.329 ( 1.860 -1.621 1.727) 3.012 5.372 ( 0.513 -0.765 -2.062) 2.258 5.482 ( 2.011 -0.257 0.972) 2.249 5.505 ( -1.870 -0.166 -0.950) 2.104 ======================= Grid point 5 (5/32) ======================= q-point: ( 0.00 -0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.395 ( -7.445 7.445 -7.288) 12.805 0.537 ( -9.410 9.410 -1.267) 13.369 0.718 ( -0.938 0.938 -18.616) 18.663 1.004 ( 1.015 -1.015 1.458) 2.046 1.013 ( -0.748 0.748 0.210) 1.079 1.113 ( -2.127 2.127 -3.822) 4.863 1.124 ( -2.536 2.536 4.214) 5.534 1.243 ( 1.598 -1.598 7.272) 7.615 1.290 ( 1.630 -1.630 2.959) 3.751 1.299 ( 0.914 -0.914 6.374) 6.504 1.495 ( 3.854 -3.854 -2.401) 5.956 1.725 ( 4.347 -4.347 3.796) 7.225 1.813 ( -1.947 1.947 -1.246) 3.022 1.848 ( 1.822 -1.822 -3.282) 4.173 1.892 ( -1.160 1.160 -5.857) 6.082 1.904 ( 0.109 -0.109 3.550) 3.553 2.041 ( 0.032 -0.032 5.546) 5.546 2.083 ( -0.424 0.424 -0.510) 0.788 2.099 ( -0.974 0.974 -0.134) 1.385 2.140 ( 2.664 -2.664 -3.116) 4.890 2.293 ( -2.935 2.935 0.144) 4.154 2.316 ( -3.310 3.310 -5.407) 7.152 2.481 ( 0.511 -0.511 -6.471) 6.511 2.531 ( -0.431 0.431 -3.252) 3.309 2.541 ( 1.289 -1.289 -5.004) 5.325 2.678 ( -0.399 0.399 -3.329) 3.377 2.772 ( 0.069 -0.069 9.659) 9.660 2.901 ( -3.546 3.546 -0.009) 5.015 3.014 ( -1.281 1.281 -2.034) 2.724 3.127 ( -3.683 3.683 3.057) 6.039 3.228 ( -3.479 3.479 -17.689) 18.361 3.249 ( -2.160 2.160 -6.174) 6.889 3.580 ( 0.651 -0.651 -2.588) 2.747 3.594 ( 0.412 -0.412 -0.293) 0.652 3.637 ( -2.558 2.558 -3.192) 4.825 3.739 ( 0.190 -0.190 -7.733) 7.737 3.776 ( 1.161 -1.161 -6.671) 6.870 3.873 ( 1.075 -1.075 -1.236) 1.959 3.889 ( 0.571 -0.571 -1.712) 1.893 3.902 ( -0.355 0.355 0.815) 0.958 3.969 ( 0.234 -0.234 0.525) 0.620 4.086 ( 1.376 -1.376 0.944) 2.163 5.077 ( 0.133 -0.133 4.762) 4.765 5.082 ( 0.507 -0.507 4.225) 4.285 5.291 ( 0.129 -0.129 -4.487) 4.490 5.333 ( -1.238 1.238 -1.597) 2.370 5.432 ( -0.657 0.657 -1.054) 1.405 5.595 ( 1.993 -1.993 0.413) 2.849 ======================= Grid point 6 (6/32) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.584 ( 5.653 5.653 0.000) 7.995 0.597 ( 6.843 6.843 0.000) 9.677 0.897 ( 5.234 5.234 0.000) 7.402 0.974 ( -0.863 -0.863 0.000) 1.221 1.072 ( 0.013 0.013 0.000) 0.019 1.090 ( 1.844 1.844 0.000) 2.609 1.118 ( -4.691 -4.691 0.000) 6.634 1.272 ( -1.060 -1.060 0.000) 1.499 1.276 ( -5.925 -5.925 0.000) 8.379 1.309 ( 1.737 1.737 0.000) 2.457 1.454 ( 0.852 0.852 0.000) 1.205 1.530 ( -6.968 -6.968 0.000) 9.854 1.626 ( -0.256 -0.256 0.000) 0.362 1.766 ( -4.510 -4.510 0.000) 6.378 1.942 ( 2.777 2.777 0.000) 3.927 2.074 ( 7.331 7.331 0.000) 10.368 2.086 ( -1.280 -1.280 0.000) 1.810 2.098 ( -0.058 -0.058 0.000) 0.082 2.168 ( -0.327 -0.327 0.000) 0.463 2.194 ( 4.784 4.784 0.000) 6.765 2.254 ( -1.506 -1.506 0.000) 2.130 2.326 ( -1.441 -1.441 0.000) 2.038 2.375 ( 2.511 2.511 0.000) 3.551 2.423 ( 0.095 0.095 0.000) 0.134 2.447 ( -0.717 -0.717 0.000) 1.014 2.685 ( -1.621 -1.621 0.000) 2.292 2.895 ( -0.460 -0.460 0.000) 0.651 3.018 ( -0.896 -0.896 0.000) 1.267 3.046 ( 4.912 4.912 0.000) 6.946 3.105 ( 2.478 2.478 0.000) 3.505 3.204 ( -1.099 -1.099 0.000) 1.554 3.404 ( -0.118 -0.118 0.000) 0.168 3.512 ( -0.720 -0.720 0.000) 1.019 3.589 ( 3.875 3.875 0.000) 5.481 3.618 ( -0.178 -0.178 0.000) 0.252 3.640 ( 0.483 0.483 0.000) 0.683 3.814 ( 2.247 2.247 0.000) 3.178 3.878 ( 1.352 1.352 0.000) 1.912 3.926 ( 1.397 1.397 0.000) 1.975 3.944 ( 1.010 1.010 0.000) 1.428 3.967 ( 0.045 0.045 0.000) 0.064 4.074 ( -0.518 -0.518 0.000) 0.733 5.044 ( -2.640 -2.640 0.000) 3.733 5.124 ( -0.940 -0.940 0.000) 1.330 5.238 ( 0.582 0.582 0.000) 0.824 5.377 ( 0.259 0.259 0.000) 0.366 5.447 ( 0.604 0.604 0.000) 0.854 5.535 ( -1.080 -1.080 0.000) 1.527 ======================= Grid point 7 (7/32) ======================= q-point: ( 0.00 -0.67 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 67 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.757 ( -3.928 3.928 2.701) 6.177 0.810 ( -3.642 3.642 -5.435) 7.488 0.890 ( -0.257 0.257 12.128) 12.134 0.951 ( -1.393 1.393 1.725) 2.618 0.969 ( -2.278 2.278 -0.831) 3.327 1.096 ( -0.009 0.009 -3.415) 3.415 1.144 ( 0.695 -0.695 2.040) 2.264 1.236 ( 0.554 -0.554 -6.514) 6.561 1.239 ( 3.080 -3.080 -2.925) 5.247 1.255 ( -2.126 2.126 2.798) 4.108 1.351 ( 5.366 -5.366 -4.362) 8.753 1.463 ( 3.193 -3.193 -0.403) 4.533 1.725 ( 0.154 -0.154 4.540) 4.545 1.844 ( 1.429 -1.429 8.724) 8.955 1.929 ( -3.633 3.633 1.188) 5.273 1.943 ( 2.112 -2.112 -6.952) 7.566 2.080 ( -1.724 1.724 -1.983) 3.143 2.117 ( 0.368 -0.368 -4.374) 4.405 2.153 ( -3.352 3.352 -0.025) 4.741 2.226 ( -0.272 0.272 -3.606) 3.627 2.357 ( -1.251 1.251 4.688) 5.011 2.426 ( -1.027 1.027 7.540) 7.679 2.488 ( 0.285 -0.285 6.894) 6.905 2.493 ( 2.798 -2.798 2.901) 4.906 2.585 ( 0.917 -0.917 -2.890) 3.168 2.706 ( -0.786 0.786 -11.537) 11.591 2.869 ( 3.177 -3.177 3.308) 5.580 2.976 ( -0.374 0.374 -14.412) 14.422 3.014 ( 8.024 -8.024 -2.445) 11.609 3.063 ( 1.812 -1.812 -6.327) 6.826 3.297 ( -0.916 0.916 9.470) 9.558 3.527 ( 0.503 -0.503 2.833) 2.921 3.596 ( 0.475 -0.475 -8.146) 8.174 3.606 ( 1.515 -1.515 -2.356) 3.185 3.654 ( 0.315 -0.315 6.915) 6.929 3.739 ( 0.089 -0.089 6.400) 6.401 3.888 ( -0.019 0.019 -5.143) 5.143 3.904 ( 0.555 -0.555 0.681) 1.040 3.916 ( -1.928 1.928 0.945) 2.885 3.950 ( -0.689 0.689 -1.764) 2.015 3.962 ( -0.293 0.293 0.200) 0.460 3.977 ( 2.376 -2.376 -4.031) 5.248 4.998 ( -0.092 0.092 2.133) 2.137 5.051 ( -0.490 0.490 -1.454) 1.610 5.329 ( 1.883 -1.883 0.975) 2.835 5.361 ( 0.817 -0.817 -3.199) 3.402 5.483 ( -0.639 0.639 -1.097) 1.422 5.503 ( 1.414 -1.414 0.973) 2.223 ======================= Grid point 9 (8/32) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.721 ( 0.000 0.000 0.000) 0.000 0.805 ( 0.000 0.000 0.000) 0.000 0.967 ( 0.000 0.000 0.000) 0.000 0.979 ( 0.000 0.000 0.000) 0.000 0.987 ( -0.000 -0.000 0.000) 0.000 0.992 ( 0.000 0.000 0.000) 0.000 1.170 ( 0.000 0.000 0.000) 0.000 1.173 ( 0.000 0.000 0.000) 0.000 1.251 ( 0.000 0.000 0.000) 0.000 1.336 ( 0.000 0.000 0.000) 0.000 1.344 ( -0.000 -0.000 0.000) 0.000 1.494 ( 0.000 0.000 0.000) 0.000 1.621 ( 0.000 0.000 0.000) 0.000 1.668 ( 0.000 0.000 0.000) 0.000 1.997 ( 0.000 0.000 0.000) 0.000 2.057 ( 0.000 0.000 0.000) 0.000 2.097 ( 0.000 0.000 0.000) 0.000 2.161 ( 0.000 0.000 0.000) 0.000 2.205 ( 0.000 0.000 0.000) 0.000 2.296 ( 0.000 0.000 0.000) 0.000 2.299 ( -0.000 -0.000 0.000) 0.000 2.301 ( -0.000 -0.000 0.000) 0.000 2.375 ( 0.000 0.000 0.000) 0.000 2.402 ( 0.000 0.000 0.000) 0.000 2.514 ( 0.000 0.000 0.000) 0.000 2.599 ( 0.000 0.000 0.000) 0.000 2.884 ( 0.000 0.000 0.000) 0.000 2.956 ( 0.000 0.000 0.000) 0.000 3.150 ( 0.000 0.000 0.000) 0.000 3.178 ( 0.000 0.000 0.000) 0.000 3.225 ( 0.000 0.000 0.000) 0.000 3.393 ( 0.000 0.000 0.000) 0.000 3.490 ( -0.000 -0.000 0.000) 0.000 3.615 ( 0.000 0.000 0.000) 0.000 3.627 ( 0.000 0.000 0.000) 0.000 3.642 ( 0.000 0.000 0.000) 0.000 3.824 ( -0.000 -0.000 0.000) 0.000 3.940 ( -0.000 -0.000 0.000) 0.000 3.944 ( 0.000 0.000 0.000) 0.000 3.969 ( 0.000 0.000 0.000) 0.000 3.971 ( 0.000 0.000 0.000) 0.000 4.071 ( 0.000 0.000 0.000) 0.000 4.983 ( 0.000 0.000 0.000) 0.000 5.105 ( 0.000 0.000 0.000) 0.000 5.249 ( 0.000 0.000 0.000) 0.000 5.372 ( 0.000 0.000 0.000) 0.000 5.463 ( 0.000 0.000 0.000) 0.000 5.513 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 19 (9/32) ======================= q-point: ( 0.08 -0.08 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.233 ( -10.613 -0.000 0.000) 10.613 0.273 ( -13.116 -0.000 0.000) 13.116 0.458 ( -21.852 -0.000 0.000) 21.852 1.013 ( -1.882 -0.000 0.000) 1.882 1.043 ( 0.705 0.000 -0.000) 0.705 1.050 ( -0.205 -0.000 0.000) 0.205 1.220 ( -1.757 -0.000 0.000) 1.757 1.322 ( 3.318 0.000 -0.000) 3.318 1.337 ( 1.805 0.000 -0.000) 1.805 1.460 ( 4.919 0.000 -0.000) 4.919 1.544 ( -0.998 -0.000 0.000) 0.998 1.666 ( -0.417 -0.000 0.000) 0.417 1.666 ( -8.800 -0.000 0.000) 8.800 1.752 ( 2.038 0.000 -0.000) 2.038 1.849 ( -4.907 -0.000 0.000) 4.907 2.054 ( 8.195 0.000 -0.000) 8.195 2.062 ( 2.508 0.000 -0.000) 2.508 2.081 ( 4.265 0.000 -0.000) 4.265 2.115 ( -8.092 -0.000 0.000) 8.092 2.156 ( 3.344 0.000 -0.000) 3.344 2.196 ( -0.803 -0.000 0.000) 0.803 2.374 ( -3.429 -0.000 0.000) 3.429 2.419 ( 1.611 0.000 -0.000) 1.611 2.437 ( 1.566 0.000 -0.000) 1.566 2.474 ( -0.744 -0.000 0.000) 0.744 2.743 ( -9.059 -0.000 0.000) 9.059 2.853 ( -3.773 -0.000 0.000) 3.773 2.861 ( -4.631 -0.000 0.000) 4.631 2.927 ( -0.994 -0.000 0.000) 0.994 2.940 ( -0.396 -0.000 0.000) 0.396 3.122 ( -6.389 -0.000 0.000) 6.389 3.279 ( 0.613 0.000 -0.000) 0.613 3.388 ( -3.363 -0.000 0.000) 3.363 3.480 ( -5.957 -0.000 0.000) 5.957 3.558 ( -0.583 -0.000 0.000) 0.583 3.632 ( -0.042 -0.000 0.000) 0.042 3.635 ( 0.321 0.000 -0.000) 0.321 3.866 ( -0.893 -0.000 0.000) 0.893 3.898 ( 0.199 0.000 -0.000) 0.199 3.901 ( -0.169 -0.000 0.000) 0.169 3.975 ( 1.107 0.000 -0.000) 1.107 4.141 ( 2.068 0.000 -0.000) 2.068 5.177 ( 1.972 0.000 -0.000) 1.972 5.178 ( 1.816 0.000 -0.000) 1.816 5.206 ( -2.074 -0.000 0.000) 2.074 5.318 ( -1.463 -0.000 0.000) 1.463 5.414 ( -0.553 -0.000 0.000) 0.553 5.603 ( 1.668 0.000 -0.000) 1.668 ======================= Grid point 20 (10/32) ======================= q-point: ( 0.08 0.25 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.318 ( 11.323 -0.000 5.939) 12.786 0.425 ( 16.686 0.000 3.524) 17.054 0.709 ( 2.696 -0.000 23.804) 23.956 1.017 ( -0.147 0.000 -1.992) 1.998 1.020 ( 0.092 0.000 -2.012) 2.014 1.061 ( 0.448 -0.000 2.049) 2.098 1.109 ( 4.821 0.000 -0.582) 4.856 1.259 ( -2.669 0.000 -11.696) 11.996 1.297 ( -2.779 0.000 -2.334) 3.629 1.319 ( -0.973 0.000 -4.276) 4.385 1.550 ( -1.315 -0.000 2.652) 2.960 1.731 ( -3.886 0.000 -1.578) 4.195 1.817 ( 3.328 0.000 -1.236) 3.550 1.859 ( -3.536 -0.000 -0.403) 3.559 1.874 ( -0.708 -0.000 11.437) 11.459 1.981 ( 0.794 0.000 -6.159) 6.210 1.984 ( -3.384 0.000 -1.697) 3.786 2.072 ( -0.327 0.000 -0.831) 0.893 2.085 ( -0.233 0.000 -1.243) 1.264 2.175 ( -3.456 -0.000 2.300) 4.151 2.237 ( 5.835 -0.000 3.055) 6.587 2.326 ( 6.428 0.000 1.626) 6.631 2.492 ( -0.803 -0.000 4.154) 4.231 2.505 ( 0.532 -0.000 4.569) 4.600 2.551 ( -0.819 -0.000 4.575) 4.648 2.732 ( 6.696 -0.000 4.044) 7.822 2.773 ( -0.146 0.000 -10.000) 10.002 2.789 ( 12.155 0.000 1.275) 12.221 3.005 ( -2.898 -0.000 1.915) 3.473 3.099 ( -0.967 -0.000 3.243) 3.384 3.182 ( 3.646 -0.000 15.710) 16.127 3.233 ( 4.863 -0.000 7.181) 8.673 3.581 ( 2.204 -0.000 2.622) 3.425 3.607 ( 0.003 0.000 -1.931) 1.931 3.611 ( 0.499 -0.000 7.178) 7.195 3.742 ( -0.118 -0.000 7.613) 7.614 3.791 ( -3.376 -0.000 3.392) 4.786 3.891 ( -1.818 -0.000 1.308) 2.240 3.891 ( -0.424 0.000 -0.982) 1.070 3.902 ( -2.080 -0.000 4.056) 4.558 3.967 ( -0.874 0.000 -0.683) 1.109 4.102 ( -0.822 -0.000 0.479) 0.951 5.080 ( 0.031 0.000 -4.715) 4.715 5.084 ( 0.180 0.000 -5.262) 5.265 5.297 ( 0.280 -0.000 4.545) 4.554 5.316 ( 1.781 -0.000 2.860) 3.369 5.425 ( 0.704 -0.000 1.030) 1.248 5.617 ( -2.591 -0.000 -0.472) 2.634 ======================= Grid point 21 (11/32) ======================= q-point: ( 0.08 -0.42 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.698 ( 1.060 0.000 -8.041) 8.111 0.733 ( -8.386 -0.000 -1.316) 8.489 0.921 ( -2.679 -0.000 0.408) 2.710 0.939 ( 5.326 0.000 -0.534) 5.352 1.034 ( -0.121 -0.000 2.327) 2.330 1.087 ( -1.059 -0.000 3.922) 4.063 1.148 ( 2.281 0.000 -1.345) 2.648 1.183 ( 1.578 -0.000 2.475) 2.935 1.252 ( 1.132 0.000 -0.182) 1.147 1.290 ( 0.453 -0.000 1.567) 1.631 1.549 ( -1.553 -0.000 1.259) 1.999 1.574 ( -0.383 -0.000 3.617) 3.638 1.744 ( 1.850 0.000 -5.855) 6.140 1.822 ( 0.100 -0.000 0.438) 0.450 1.927 ( 0.510 -0.000 2.021) 2.085 1.928 ( 0.044 -0.000 2.049) 2.050 1.986 ( 2.706 0.000 -4.245) 5.034 2.025 ( -2.618 -0.000 0.514) 2.668 2.029 ( 0.549 0.000 -1.102) 1.231 2.141 ( -2.216 -0.000 6.495) 6.862 2.424 ( 3.203 0.000 -3.739) 4.923 2.440 ( 0.276 0.000 -3.782) 3.792 2.469 ( -3.766 0.000 -2.487) 4.513 2.477 ( -1.803 0.000 -8.098) 8.296 2.566 ( -1.072 -0.000 1.810) 2.104 2.725 ( 1.178 -0.000 10.817) 10.881 2.968 ( -0.699 0.000 -1.678) 1.818 3.036 ( 0.817 -0.000 3.726) 3.814 3.107 ( 0.625 0.000 -4.521) 4.564 3.163 ( -1.771 -0.000 0.031) 1.772 3.364 ( -4.810 -0.000 -0.715) 4.863 3.415 ( -7.396 -0.000 3.411) 8.145 3.549 ( 0.864 0.000 -3.325) 3.435 3.619 ( -0.884 -0.000 2.381) 2.539 3.699 ( 0.676 0.000 -6.790) 6.824 3.740 ( -0.289 0.000 -6.548) 6.555 3.819 ( -5.010 -0.000 3.303) 6.001 3.870 ( -0.618 -0.000 4.302) 4.347 3.897 ( -0.341 -0.000 -0.026) 0.342 3.903 ( 0.371 -0.000 0.308) 0.482 3.970 ( 4.476 0.000 0.249) 4.483 3.973 ( -4.504 -0.000 0.616) 4.546 5.050 ( 1.453 -0.000 0.664) 1.598 5.053 ( 1.472 -0.000 0.906) 1.729 5.348 ( -1.955 0.000 -1.107) 2.247 5.379 ( -0.886 -0.000 1.574) 1.806 5.484 ( -2.364 0.000 -0.973) 2.556 5.506 ( 2.147 -0.000 0.883) 2.321 ======================= Grid point 23 (12/32) ======================= q-point: ( 0.08 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.568 ( 9.069 3.362 5.002) 10.889 0.715 ( 3.775 3.307 14.717) 15.549 0.781 ( 8.698 -0.025 -2.582) 9.074 0.992 ( -0.281 -1.431 -0.866) 1.696 1.032 ( 0.352 1.551 0.085) 1.592 1.107 ( -1.013 2.624 -0.866) 2.943 1.188 ( -1.024 -2.216 -3.200) 4.025 1.198 ( -1.748 -0.516 -2.717) 3.271 1.255 ( -0.030 -0.485 -1.915) 1.976 1.288 ( -0.293 1.392 -4.510) 4.729 1.435 ( -1.578 -6.976 0.426) 7.165 1.606 ( -6.408 -5.224 -3.789) 9.095 1.798 ( -2.828 0.517 7.245) 7.795 1.850 ( 0.867 -0.693 -4.918) 5.042 1.920 ( 1.739 1.801 0.934) 2.672 1.930 ( 2.072 2.631 2.458) 4.154 2.038 ( -0.924 0.360 -4.169) 4.286 2.061 ( -1.764 2.564 0.496) 3.151 2.091 ( -1.092 1.272 1.273) 2.105 2.117 ( 0.785 1.787 -0.748) 2.090 2.365 ( 4.143 0.482 1.278) 4.362 2.419 ( 5.001 0.107 4.217) 6.542 2.469 ( -0.918 -0.344 7.347) 7.412 2.485 ( -3.603 -0.758 5.608) 6.709 2.535 ( 0.559 -0.614 2.711) 2.835 2.732 ( 1.215 -2.730 -9.661) 10.113 2.805 ( 6.344 -5.759 3.093) 9.109 2.946 ( 2.233 -1.026 -2.123) 3.248 3.020 ( 0.100 -0.810 1.131) 1.395 3.155 ( -2.368 -0.945 -1.186) 2.812 3.295 ( 2.346 1.038 14.225) 14.454 3.359 ( 8.147 6.136 -1.920) 10.379 3.560 ( -1.021 -1.034 3.084) 3.410 3.595 ( 0.465 -0.766 -1.540) 1.782 3.698 ( 1.675 0.384 5.799) 6.049 3.737 ( 0.653 0.123 6.281) 6.316 3.767 ( 1.082 2.373 5.847) 6.402 3.863 ( 0.136 -0.024 -2.379) 2.383 3.887 ( 0.584 -0.250 0.428) 0.765 3.911 ( 0.706 1.155 -1.073) 1.728 3.955 ( -0.992 0.771 -0.204) 1.273 4.048 ( -2.623 -0.563 -2.141) 3.432 5.062 ( -1.366 -1.075 -1.992) 2.644 5.074 ( -0.382 -0.351 -3.919) 3.953 5.299 ( 0.980 -0.951 3.642) 3.889 5.357 ( 1.020 0.163 -0.212) 1.054 5.450 ( 1.191 0.309 1.023) 1.600 5.548 ( -2.458 -0.946 -0.650) 2.713 ======================= Grid point 25 (13/32) ======================= q-point: ( 0.08 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.470 ( 5.097 6.899 0.000) 8.578 0.512 ( 1.127 10.456 0.000) 10.516 0.832 ( 1.042 10.666 0.000) 10.716 1.002 ( -1.803 -0.787 0.000) 1.967 1.032 ( 1.748 0.432 -0.000) 1.801 1.091 ( 0.535 2.148 0.000) 2.214 1.197 ( -3.139 -5.596 -0.000) 6.416 1.274 ( 1.092 2.453 0.000) 2.685 1.285 ( -0.240 -2.795 -0.000) 2.805 1.359 ( -1.293 -4.957 -0.000) 5.123 1.484 ( -4.537 0.597 0.000) 4.576 1.641 ( -1.010 -0.205 0.000) 1.030 1.671 ( -6.106 -5.907 0.000) 8.496 1.863 ( -3.341 -0.775 0.000) 3.430 1.903 ( 7.780 1.953 -0.000) 8.021 1.914 ( -1.302 4.455 0.000) 4.641 2.074 ( 1.042 -5.132 -0.000) 5.236 2.075 ( 6.977 2.118 -0.000) 7.291 2.080 ( 2.173 -1.594 -0.000) 2.695 2.205 ( -1.959 2.197 0.000) 2.944 2.290 ( -0.871 1.813 0.000) 2.011 2.347 ( -0.258 2.638 0.000) 2.651 2.364 ( -2.089 -1.242 0.000) 2.430 2.414 ( 0.701 -0.405 -0.000) 0.810 2.500 ( -3.095 3.318 0.000) 4.538 2.772 ( -8.030 6.630 0.000) 10.413 2.896 ( 0.336 -0.905 -0.000) 0.965 2.970 ( 2.126 5.408 0.000) 5.811 3.030 ( -0.305 2.180 0.000) 2.201 3.042 ( 3.484 3.868 0.000) 5.205 3.238 ( -1.783 -2.094 -0.000) 2.750 3.437 ( -2.729 3.968 0.000) 4.816 3.447 ( 9.971 8.263 -0.000) 12.950 3.523 ( -0.313 -0.771 -0.000) 0.832 3.626 ( -0.278 0.279 0.000) 0.395 3.639 ( -0.054 0.563 0.000) 0.566 3.738 ( 4.464 7.889 0.000) 9.064 3.880 ( -0.762 0.384 0.000) 0.853 3.903 ( 0.903 1.558 0.000) 1.801 3.925 ( 0.857 1.052 0.000) 1.357 3.956 ( 0.874 -1.474 -0.000) 1.713 4.077 ( 0.003 -3.112 -0.000) 3.112 5.094 ( -2.236 -3.193 -0.000) 3.898 5.136 ( -0.157 -2.166 -0.000) 2.172 5.244 ( -1.081 2.754 0.000) 2.959 5.369 ( 0.667 1.611 0.000) 1.743 5.438 ( 0.406 1.200 0.000) 1.267 5.554 ( -0.731 -1.977 -0.000) 2.108 ======================= Grid point 26 (14/32) ======================= q-point: ( 0.08 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.785 ( 3.114 4.651 4.248) 7.027 0.820 ( 1.124 5.139 6.996) 8.753 0.916 ( -0.640 0.152 2.700) 2.779 1.000 ( 0.302 0.568 0.471) 0.797 1.032 ( -4.178 0.563 0.578) 4.255 1.108 ( -0.738 1.571 -1.668) 2.407 1.122 ( 0.784 -0.040 0.140) 0.797 1.154 ( 0.389 -2.587 -3.523) 4.388 1.221 ( 0.604 -2.693 -2.986) 4.066 1.249 ( 1.745 -3.242 -4.031) 5.459 1.364 ( -4.873 -5.525 -0.867) 7.418 1.410 ( 2.807 0.856 -3.600) 4.644 1.737 ( -1.569 -1.152 6.659) 6.938 1.835 ( -0.499 -2.159 7.938) 8.241 1.892 ( 1.967 -1.264 -6.447) 6.858 2.002 ( -3.064 1.671 -3.078) 4.653 2.087 ( 1.171 0.834 -2.136) 2.575 2.092 ( 0.791 0.830 -1.581) 1.953 2.188 ( 2.326 5.093 -0.076) 5.599 2.211 ( 0.029 4.715 -1.965) 5.108 2.392 ( -2.269 -1.197 6.849) 7.314 2.431 ( 2.665 -0.247 4.716) 5.423 2.450 ( -1.233 0.499 8.092) 8.200 2.485 ( 0.485 -1.084 5.296) 5.428 2.549 ( 2.858 0.278 -1.602) 3.288 2.707 ( 2.542 -3.511 -7.952) 9.057 2.773 ( 2.799 -5.527 3.673) 7.202 2.925 ( 0.514 -3.948 -1.417) 4.226 3.002 ( -2.058 -2.314 -10.744) 11.182 3.042 ( 1.015 -0.028 -10.187) 10.237 3.320 ( -0.987 0.898 12.799) 12.869 3.518 ( 1.023 -0.610 2.092) 2.407 3.545 ( 1.971 1.072 -2.576) 3.416 3.599 ( 0.435 -1.254 -3.941) 4.159 3.670 ( -1.555 -0.853 9.013) 9.186 3.738 ( 0.284 -0.832 7.541) 7.592 3.857 ( 2.755 0.518 -5.816) 6.456 3.887 ( 0.907 0.470 -3.198) 3.358 3.906 ( 1.481 -0.814 2.191) 2.767 3.953 ( -1.211 1.512 0.216) 1.949 3.958 ( 0.572 0.989 -0.170) 1.156 4.011 ( -2.018 1.243 -3.796) 4.475 5.010 ( -1.034 -0.912 1.361) 1.937 5.059 ( -0.350 -0.145 -2.883) 2.908 5.297 ( 1.169 -1.289 2.336) 2.913 5.352 ( 0.050 -1.031 -2.445) 2.654 5.476 ( 1.158 -0.224 0.994) 1.543 5.501 ( -1.083 -0.158 -1.061) 1.524 ======================= Grid point 28 (15/32) ======================= q-point: ( 0.08 -0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.675 ( 4.112 3.312 -0.000) 5.280 0.730 ( 4.424 5.202 0.000) 6.829 0.912 ( 0.660 -3.828 -0.000) 3.884 0.999 ( -1.239 0.462 0.000) 1.322 1.016 ( -2.208 -5.325 -0.000) 5.765 1.107 ( -1.475 4.834 0.000) 5.054 1.123 ( 1.511 0.198 -0.000) 1.524 1.191 ( -3.283 0.269 0.000) 3.294 1.239 ( 1.174 -2.412 -0.000) 2.683 1.345 ( -0.595 1.261 0.000) 1.394 1.420 ( -6.627 -3.313 0.000) 7.409 1.473 ( 1.338 0.476 -0.000) 1.421 1.632 ( -0.547 1.029 0.000) 1.165 1.712 ( -4.400 -1.020 0.000) 4.517 2.000 ( 1.933 -1.549 -0.000) 2.477 2.019 ( -0.009 -0.056 -0.000) 0.056 2.097 ( 0.289 0.549 0.000) 0.621 2.168 ( 9.638 2.290 -0.000) 9.906 2.208 ( -3.109 3.154 0.000) 4.428 2.219 ( 2.053 -0.817 -0.000) 2.210 2.266 ( 1.677 0.650 -0.000) 1.799 2.310 ( -1.470 -0.178 0.000) 1.481 2.366 ( 0.975 -0.942 -0.000) 1.356 2.430 ( -3.180 -0.049 0.000) 3.180 2.553 ( -0.963 7.580 0.000) 7.641 2.700 ( -9.934 4.436 0.000) 10.879 2.881 ( 0.344 -0.914 -0.000) 0.977 3.003 ( -4.489 0.355 0.000) 4.503 3.129 ( 2.714 1.396 -0.000) 3.052 3.141 ( 2.225 2.552 0.000) 3.386 3.193 ( 2.164 -0.670 -0.000) 2.265 3.438 ( -4.138 3.365 0.000) 5.334 3.497 ( -0.525 -0.551 -0.000) 0.761 3.608 ( 0.868 1.086 0.000) 1.390 3.644 ( -0.920 0.954 0.000) 1.325 3.658 ( -1.198 0.924 0.000) 1.513 3.834 ( -0.722 0.728 0.000) 1.026 3.927 ( 0.604 2.222 0.000) 2.303 3.951 ( 1.783 -1.807 -0.000) 2.539 3.956 ( 0.645 1.217 0.000) 1.377 3.965 ( -0.645 1.844 0.000) 1.953 4.048 ( 2.142 -2.210 -0.000) 3.078 4.998 ( -1.346 -1.829 -0.000) 2.271 5.101 ( 0.372 -1.325 -0.000) 1.376 5.265 ( -1.626 2.124 0.000) 2.675 5.384 ( -0.979 0.573 0.000) 1.134 5.465 ( -0.210 1.141 0.000) 1.160 5.514 ( -0.099 -0.985 -0.000) 0.990 ======================= Grid point 33 (16/32) ======================= q-point: ( 0.08 0.58 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.685 ( 3.337 -3.890 3.087) 5.983 0.763 ( -0.735 -5.790 2.885) 6.510 0.889 ( 1.903 1.438 -0.624) 2.466 0.910 ( -0.781 -1.371 -8.204) 8.355 0.993 ( -2.174 -2.910 0.281) 3.643 1.097 ( 0.490 -0.145 1.843) 1.912 1.138 ( 1.159 1.158 -3.876) 4.208 1.199 ( 1.878 -0.127 1.385) 2.337 1.233 ( 0.386 0.185 1.259) 1.330 1.266 ( 0.726 -1.657 3.005) 3.507 1.493 ( -7.593 2.140 3.837) 8.772 1.555 ( -5.425 6.230 0.038) 8.261 1.734 ( -0.762 1.126 -4.175) 4.391 1.865 ( 1.745 -3.294 -1.880) 4.175 1.884 ( -0.408 -0.210 -5.196) 5.216 1.930 ( 3.042 -3.172 1.260) 4.572 2.039 ( 2.339 2.969 1.028) 3.917 2.072 ( 2.046 2.160 4.890) 5.724 2.114 ( 2.723 -0.300 -0.503) 2.785 2.197 ( 1.457 3.050 5.327) 6.309 2.351 ( -0.613 -3.466 -1.993) 4.045 2.411 ( 0.528 -1.841 -4.960) 5.317 2.492 ( -0.341 0.239 -8.860) 8.870 2.540 ( -1.638 3.093 -0.610) 3.553 2.591 ( 0.192 1.801 3.193) 3.671 2.699 ( -0.059 -1.098 10.838) 10.893 2.926 ( -3.138 -0.407 -1.068) 3.339 2.993 ( -1.956 -3.329 10.442) 11.133 3.049 ( 0.493 0.192 3.506) 3.545 3.148 ( 0.335 -0.583 -1.061) 1.256 3.345 ( -7.032 4.858 0.998) 8.605 3.537 ( -0.278 0.112 -2.684) 2.701 3.566 ( 2.423 1.131 7.871) 8.312 3.632 ( -0.678 0.559 2.997) 3.123 3.679 ( -1.513 0.564 -3.161) 3.550 3.751 ( -0.882 -0.059 -3.997) 4.094 3.870 ( 1.193 -0.386 -0.317) 1.293 3.886 ( 1.190 0.187 3.167) 3.389 3.905 ( 1.191 -1.266 1.260) 2.147 3.915 ( 0.251 0.005 -0.355) 0.435 3.945 ( 1.105 0.930 -0.148) 1.452 4.057 ( -3.418 5.818 4.242) 7.970 5.005 ( -0.718 -1.008 -2.043) 2.389 5.039 ( 0.725 -1.124 -0.033) 1.338 5.364 ( -1.439 1.517 0.568) 2.167 5.379 ( -0.863 0.314 3.429) 3.549 5.475 ( 0.216 -1.111 1.054) 1.547 5.528 ( -1.029 2.570 -0.967) 2.932 ======================= Grid point 37 (17/32) ======================= q-point: ( 0.17 -0.17 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.414 ( -7.666 -0.000 0.000) 7.666 0.516 ( -11.308 -0.000 0.000) 11.308 0.828 ( -13.869 -0.000 0.000) 13.869 1.005 ( 2.757 0.000 -0.000) 2.757 1.056 ( -2.071 -0.000 0.000) 2.071 1.058 ( -1.094 -0.000 0.000) 1.094 1.232 ( 5.568 0.000 -0.000) 5.568 1.264 ( -2.629 -0.000 0.000) 2.629 1.284 ( 3.679 0.000 -0.000) 3.679 1.366 ( 4.038 0.000 -0.000) 4.038 1.568 ( -1.452 -0.000 0.000) 1.452 1.653 ( 1.634 0.000 -0.000) 1.634 1.685 ( 4.297 0.000 -0.000) 4.297 1.875 ( -10.720 -0.000 0.000) 10.720 1.915 ( 5.570 0.000 -0.000) 5.570 1.923 ( -2.858 -0.000 0.000) 2.858 1.983 ( 4.694 0.000 -0.000) 4.694 2.025 ( 0.921 0.000 -0.000) 0.921 2.063 ( 5.688 0.000 -0.000) 5.688 2.226 ( -2.201 -0.000 0.000) 2.201 2.285 ( -6.842 -0.000 0.000) 6.842 2.369 ( 1.906 0.000 -0.000) 1.906 2.389 ( 1.403 0.000 -0.000) 1.403 2.402 ( 1.318 0.000 -0.000) 1.318 2.533 ( -3.663 -0.000 0.000) 3.663 2.890 ( 0.401 0.000 -0.000) 0.401 2.952 ( -1.086 -0.000 0.000) 1.086 2.959 ( -4.751 -0.000 0.000) 4.751 2.995 ( -4.965 -0.000 0.000) 4.965 3.003 ( -15.296 -0.000 0.000) 15.296 3.258 ( 1.100 0.000 -0.000) 1.100 3.285 ( -9.522 -0.000 0.000) 9.522 3.477 ( -5.327 -0.000 0.000) 5.327 3.525 ( 0.623 0.000 -0.000) 0.623 3.632 ( -0.143 -0.000 0.000) 0.143 3.636 ( -0.456 -0.000 0.000) 0.456 3.681 ( -10.088 -0.000 0.000) 10.088 3.889 ( -1.046 -0.000 0.000) 1.046 3.895 ( -0.364 -0.000 0.000) 0.364 3.914 ( -1.372 -0.000 0.000) 1.372 3.944 ( 1.881 0.000 -0.000) 1.881 4.077 ( 4.398 0.000 -0.000) 4.398 5.125 ( 3.047 0.000 -0.000) 3.047 5.130 ( 2.928 0.000 -0.000) 2.928 5.262 ( -3.457 -0.000 0.000) 3.457 5.357 ( -2.300 -0.000 0.000) 2.300 5.433 ( -1.452 -0.000 0.000) 1.452 5.561 ( 2.351 0.000 -0.000) 2.351 ======================= Grid point 38 (18/32) ======================= q-point: ( 0.17 0.17 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.163 ( 0.000 -0.000 11.580) 11.580 0.163 ( 0.000 -0.000 11.580) 11.580 0.679 ( 0.000 -0.000 29.324) 29.324 1.019 ( -0.000 0.000 -2.468) 2.468 1.019 ( -0.000 0.000 -2.468) 2.468 1.055 ( 0.000 -0.000 2.503) 2.503 1.055 ( 0.000 -0.000 2.503) 2.503 1.292 ( -0.000 0.000 -14.597) 14.597 1.326 ( -0.000 0.000 -2.741) 2.741 1.326 ( -0.000 0.000 -2.741) 2.741 1.573 ( 0.000 -0.000 2.950) 2.950 1.768 ( -0.000 0.000 -0.481) 0.481 1.768 ( -0.000 0.000 -0.481) 0.481 1.876 ( 0.000 -0.000 13.642) 13.642 1.964 ( -0.000 0.000 -5.192) 5.192 1.964 ( -0.000 0.000 -5.192) 5.192 2.023 ( -0.000 0.000 -5.740) 5.740 2.033 ( 0.000 -0.000 3.039) 3.039 2.096 ( 0.000 -0.000 0.313) 0.313 2.173 ( 0.000 -0.000 1.514) 1.514 2.173 ( 0.000 -0.000 1.514) 1.514 2.277 ( 0.000 -0.000 4.269) 4.269 2.500 ( 0.000 -0.000 3.389) 3.389 2.500 ( 0.000 -0.000 3.389) 3.389 2.532 ( 0.000 -0.000 3.589) 3.589 2.665 ( 0.000 -0.000 7.436) 7.436 2.665 ( 0.000 -0.000 7.436) 7.436 2.780 ( -0.000 0.000 -12.281) 12.281 3.049 ( -0.000 0.000 -0.060) 0.060 3.135 ( 0.000 -0.000 18.908) 18.908 3.135 ( 0.000 -0.000 18.908) 18.908 3.152 ( -0.000 0.000 -6.970) 6.970 3.549 ( 0.000 -0.000 5.396) 5.396 3.607 ( -0.000 0.000 -2.009) 2.009 3.616 ( 0.000 -0.000 6.168) 6.168 3.744 ( 0.000 -0.000 7.458) 7.458 3.823 ( -0.000 0.000 -1.925) 1.925 3.897 ( -0.000 0.000 -0.451) 0.451 3.897 ( -0.000 0.000 -0.451) 0.451 3.976 ( -0.000 0.000 -0.834) 0.834 3.976 ( -0.000 0.000 -0.834) 0.834 4.095 ( 0.000 -0.000 7.085) 7.085 5.079 ( -0.000 0.000 -4.977) 4.977 5.079 ( -0.000 0.000 -4.977) 4.977 5.295 ( 0.000 -0.000 4.630) 4.630 5.295 ( 0.000 -0.000 4.630) 4.630 5.418 ( 0.000 -0.000 0.893) 0.893 5.646 ( -0.000 0.000 -0.945) 0.945 ======================= Grid point 39 (19/32) ======================= q-point: ( 0.17 0.50 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 67 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.649 ( 4.164 -0.000 4.279) 5.971 0.784 ( 8.717 -0.000 4.308) 9.723 0.875 ( -4.295 -0.000 -0.538) 4.328 0.925 ( 0.580 0.000 -7.079) 7.103 1.020 ( 1.476 -0.000 0.686) 1.627 1.080 ( 1.186 0.000 -0.655) 1.355 1.115 ( 2.031 0.000 -4.126) 4.599 1.189 ( -1.869 -0.000 5.910) 6.198 1.232 ( 0.846 0.000 -1.108) 1.394 1.248 ( 1.840 0.000 -0.427) 1.889 1.600 ( -3.542 -0.000 0.897) 3.654 1.615 ( -2.114 -0.000 6.136) 6.489 1.751 ( -2.374 0.000 -3.504) 4.232 1.816 ( 1.830 0.000 -3.143) 3.637 1.871 ( 1.747 0.000 -2.397) 2.966 1.918 ( 0.385 -0.000 0.706) 0.804 1.992 ( -1.953 0.000 -5.982) 6.293 2.066 ( -1.029 0.000 -1.561) 1.869 2.070 ( -3.792 -0.000 9.064) 9.825 2.185 ( -1.990 -0.000 4.540) 4.958 2.362 ( 3.261 0.000 -1.070) 3.432 2.405 ( 2.385 0.000 -3.672) 4.378 2.496 ( -0.115 0.000 -9.985) 9.986 2.557 ( -4.106 -0.000 0.180) 4.110 2.587 ( -1.134 -0.000 3.913) 4.074 2.701 ( 1.205 -0.000 10.444) 10.513 2.975 ( 0.117 0.000 -1.351) 1.356 3.012 ( 1.101 -0.000 4.496) 4.629 3.054 ( 3.592 0.000 1.158) 3.774 3.107 ( 5.250 -0.000 2.860) 5.978 3.454 ( -2.410 -0.000 6.462) 6.897 3.516 ( -1.917 -0.000 7.877) 8.107 3.544 ( -0.285 0.000 -3.342) 3.354 3.639 ( -0.806 -0.000 2.376) 2.509 3.700 ( -0.975 0.000 -0.942) 1.355 3.757 ( -1.239 0.000 -3.586) 3.794 3.863 ( -0.204 0.000 -0.143) 0.249 3.865 ( 1.726 0.000 -0.290) 1.750 3.891 ( 0.171 -0.000 4.686) 4.690 3.919 ( -1.791 -0.000 0.502) 1.860 3.929 ( -0.588 0.000 -1.292) 1.419 4.092 ( -6.642 -0.000 4.290) 7.907 5.021 ( 1.323 0.000 -1.319) 1.868 5.024 ( 1.416 0.000 -1.211) 1.864 5.380 ( -1.072 -0.000 1.432) 1.789 5.388 ( -0.184 -0.000 3.241) 3.246 5.473 ( 1.270 -0.000 1.061) 1.655 5.539 ( -3.050 -0.000 -0.955) 3.196 ======================= Grid point 44 (20/32) ======================= q-point: ( 0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.675 ( 6.596 6.596 5.969) 11.075 0.776 ( 2.983 2.983 12.175) 12.885 0.846 ( 5.872 5.872 -2.686) 8.728 0.974 ( -0.149 -0.149 -0.269) 0.342 1.065 ( 1.354 1.354 -1.235) 2.279 1.134 ( -2.636 -2.636 -0.035) 3.729 1.140 ( -0.693 -0.693 4.458) 4.565 1.187 ( -0.241 -0.241 -9.449) 9.455 1.225 ( -1.233 -1.233 -3.393) 3.815 1.289 ( -6.035 -6.035 1.377) 8.646 1.348 ( 2.802 2.802 -4.912) 6.311 1.481 ( -6.515 -6.515 -2.254) 9.485 1.776 ( -1.997 -1.997 7.282) 7.810 1.862 ( 0.653 0.653 -5.688) 5.763 1.871 ( -2.286 -2.286 6.349) 7.124 2.040 ( -0.495 -0.495 -8.414) 8.443 2.044 ( 3.723 3.723 0.716) 5.313 2.083 ( 0.524 0.524 -1.237) 1.442 2.117 ( 2.910 2.910 2.612) 4.874 2.184 ( 3.018 3.018 0.036) 4.269 2.386 ( 1.832 1.832 3.362) 4.244 2.447 ( 2.622 2.622 4.400) 5.754 2.448 ( -2.481 -2.481 7.559) 8.334 2.467 ( -0.371 -0.371 7.260) 7.279 2.517 ( -0.635 -0.635 4.030) 4.128 2.670 ( -0.842 -0.842 -1.789) 2.148 2.770 ( -0.438 -0.438 -4.863) 4.902 2.933 ( -0.676 -0.676 -2.414) 2.596 3.009 ( 0.480 0.480 -3.002) 3.078 3.082 ( -4.525 -4.525 -7.080) 9.544 3.323 ( 0.945 0.945 15.099) 15.158 3.465 ( 3.926 3.926 -3.760) 6.705 3.541 ( -0.667 -0.667 2.469) 2.643 3.591 ( 0.256 0.256 -2.500) 2.527 3.700 ( -0.805 -0.805 8.888) 8.961 3.732 ( -0.143 -0.143 8.127) 8.130 3.811 ( 2.052 2.052 -1.472) 3.253 3.868 ( 0.741 0.741 -3.587) 3.737 3.887 ( 0.450 0.450 1.345) 1.488 3.936 ( 1.268 1.268 -0.705) 1.927 3.966 ( 0.100 0.100 -0.119) 0.185 4.037 ( -0.691 -0.691 -3.605) 3.735 5.036 ( -1.462 -1.462 -0.189) 2.076 5.066 ( -0.356 -0.356 -3.769) 3.803 5.287 ( -0.111 -0.111 3.297) 3.300 5.355 ( -0.250 -0.250 -1.405) 1.449 5.459 ( 0.610 0.610 0.970) 1.298 5.525 ( -1.288 -1.288 -0.865) 2.017 ======================= Grid point 46 (21/32) ======================= q-point: ( 0.17 -0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.587 ( 4.006 4.913 0.000) 6.340 0.698 ( -0.898 7.672 0.000) 7.725 0.914 ( -0.708 -4.023 -0.000) 4.085 1.002 ( 2.331 2.481 0.000) 3.404 1.064 ( -0.653 1.397 0.000) 1.542 1.069 ( -2.866 -7.132 -0.000) 7.686 1.136 ( 0.371 2.130 0.000) 2.163 1.208 ( 1.829 -5.081 -0.000) 5.400 1.272 ( -3.117 -0.053 0.000) 3.117 1.332 ( 1.866 0.115 -0.000) 1.870 1.496 ( -4.498 1.346 0.000) 4.695 1.579 ( -8.525 -2.460 0.000) 8.872 1.634 ( 0.222 0.440 0.000) 0.492 1.819 ( -5.541 -1.968 0.000) 5.880 1.944 ( 11.358 1.968 -0.000) 11.527 1.951 ( 1.799 -5.930 -0.000) 6.197 2.038 ( -0.009 1.771 0.000) 1.771 2.085 ( 0.321 4.969 0.000) 4.979 2.097 ( 8.502 0.184 -0.000) 8.504 2.259 ( -1.916 2.951 0.000) 3.519 2.294 ( -2.229 -0.768 0.000) 2.357 2.345 ( -1.662 -0.697 0.000) 1.802 2.348 ( 0.734 -0.555 -0.000) 0.921 2.460 ( 0.247 3.160 0.000) 3.169 2.576 ( -1.414 3.412 0.000) 3.694 2.873 ( 0.320 -1.252 -0.000) 1.292 2.894 ( -7.126 3.506 0.000) 7.942 3.065 ( 2.655 3.481 0.000) 4.378 3.106 ( 1.552 2.739 0.000) 3.148 3.120 ( -4.499 5.615 0.000) 7.195 3.195 ( -5.796 0.440 0.000) 5.812 3.505 ( -0.282 -0.798 -0.000) 0.847 3.533 ( -4.611 5.365 0.000) 7.074 3.575 ( 3.413 4.146 0.000) 5.370 3.647 ( 0.241 1.087 0.000) 1.114 3.663 ( 0.776 2.616 0.000) 2.729 3.846 ( -0.588 2.438 0.000) 2.508 3.914 ( 0.926 2.326 0.000) 2.504 3.916 ( 1.355 -2.669 -0.000) 2.994 3.932 ( 1.069 1.172 0.000) 1.586 3.980 ( -0.472 5.674 0.000) 5.694 3.999 ( 2.355 -4.442 -0.000) 5.027 5.031 ( -1.879 -2.925 -0.000) 3.477 5.089 ( 0.852 -2.409 -0.000) 2.555 5.307 ( -2.240 3.411 0.000) 4.081 5.400 ( -0.416 1.448 0.000) 1.507 5.470 ( -0.239 2.021 0.000) 2.035 5.516 ( -0.093 -1.722 -0.000) 1.724 ======================= Grid point 47 (22/32) ======================= q-point: ( 0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.855 ( -0.000 -0.000 3.228) 3.228 0.888 ( -0.000 -0.000 13.016) 13.016 0.924 ( -0.000 -0.000 -3.034) 3.034 1.032 ( -0.000 -0.000 2.869) 2.869 1.038 ( -0.000 -0.000 6.197) 6.197 1.043 ( -0.000 -0.000 2.117) 2.117 1.139 ( -0.000 -0.000 -1.969) 1.969 1.141 ( -0.000 -0.000 -1.905) 1.905 1.183 ( -0.000 -0.000 -12.221) 12.221 1.210 ( -0.000 -0.000 -8.829) 8.829 1.312 ( 0.000 0.000 4.715) 4.715 1.428 ( -0.000 -0.000 -5.181) 5.181 1.718 ( -0.000 -0.000 7.155) 7.155 1.812 ( -0.000 -0.000 9.887) 9.887 1.879 ( -0.000 -0.000 -7.259) 7.259 2.028 ( -0.000 -0.000 -9.321) 9.321 2.082 ( -0.000 -0.000 1.565) 1.565 2.099 ( -0.000 -0.000 -0.040) 0.040 2.244 ( 0.000 0.000 -0.590) 0.590 2.264 ( -0.000 -0.000 -2.108) 2.108 2.375 ( -0.000 -0.000 8.790) 8.790 2.439 ( -0.000 -0.000 2.093) 2.093 2.463 ( -0.000 -0.000 10.285) 10.285 2.465 ( -0.000 -0.000 5.475) 5.475 2.563 ( 0.000 0.000 -3.222) 3.222 2.617 ( -0.000 -0.000 6.872) 6.872 2.752 ( -0.000 -0.000 -6.762) 6.762 2.879 ( -0.000 -0.000 -0.761) 0.761 2.978 ( -0.000 -0.000 -15.252) 15.252 3.045 ( -0.000 -0.000 -12.258) 12.258 3.332 ( -0.000 -0.000 13.079) 13.079 3.511 ( 0.000 0.000 4.490) 4.490 3.568 ( -0.001 -0.001 0.814) 0.814 3.569 ( 0.001 0.001 -6.826) 6.826 3.659 ( -0.000 -0.000 7.702) 7.702 3.729 ( -0.000 -0.000 8.089) 8.089 3.860 ( -0.000 -0.000 -7.226) 7.226 3.884 ( -0.000 -0.000 -5.188) 5.188 3.904 ( -0.000 -0.000 5.752) 5.752 3.969 ( -0.000 -0.000 0.032) 0.032 3.970 ( -0.000 -0.000 -0.035) 0.035 4.025 ( -0.000 -0.000 -4.351) 4.351 5.000 ( -0.000 -0.000 1.703) 1.703 5.058 ( -0.000 -0.000 -3.233) 3.233 5.284 ( -0.000 -0.000 2.483) 2.483 5.340 ( -0.000 -0.000 -2.474) 2.474 5.474 ( -0.000 -0.000 0.992) 0.992 5.499 ( -0.000 -0.000 -1.106) 1.106 ======================= Grid point 50 (23/32) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.708 ( 0.277 -0.277 -0.000) 0.391 0.753 ( 2.041 -2.041 -0.000) 2.886 0.873 ( -0.919 0.919 0.000) 1.300 0.927 ( 2.848 -2.848 -0.000) 4.028 0.967 ( 1.363 -1.363 -0.000) 1.927 1.123 ( 1.233 -1.233 -0.000) 1.744 1.157 ( -0.709 0.709 0.000) 1.002 1.174 ( 4.032 -4.032 -0.000) 5.702 1.273 ( -4.371 4.371 0.000) 6.181 1.361 ( -0.318 0.318 0.000) 0.450 1.426 ( -3.966 3.966 0.000) 5.609 1.477 ( -1.449 1.449 0.000) 2.049 1.668 ( -1.578 1.578 0.000) 2.232 1.717 ( -2.133 2.133 0.000) 3.017 1.905 ( 4.583 -4.583 -0.000) 6.481 2.053 ( -0.246 0.246 0.000) 0.348 2.133 ( 6.570 -6.570 -0.000) 9.292 2.142 ( -3.613 3.613 0.000) 5.110 2.204 ( 3.628 -3.628 -0.000) 5.130 2.229 ( -0.483 0.483 0.000) 0.683 2.267 ( -2.571 2.571 0.000) 3.637 2.318 ( -0.969 0.969 0.000) 1.371 2.392 ( -0.001 0.001 0.000) 0.001 2.444 ( -3.275 3.275 0.000) 4.631 2.620 ( -0.935 0.935 0.000) 1.322 2.843 ( -5.796 5.796 0.000) 8.196 2.863 ( 0.763 -0.763 -0.000) 1.079 3.103 ( -11.031 11.031 0.000) 15.601 3.128 ( 0.691 -0.691 -0.000) 0.977 3.157 ( 2.807 -2.807 -0.000) 3.969 3.167 ( 0.537 -0.537 -0.000) 0.759 3.489 ( -0.495 0.495 0.000) 0.699 3.535 ( -5.247 5.247 0.000) 7.421 3.649 ( -1.497 1.497 0.000) 2.117 3.657 ( -0.430 0.430 0.000) 0.608 3.670 ( -1.282 1.282 0.000) 1.813 3.854 ( -1.258 1.258 0.000) 1.779 3.900 ( 2.929 -2.929 -0.000) 4.143 3.947 ( -0.215 0.215 0.000) 0.304 3.960 ( 0.393 -0.393 -0.000) 0.556 3.989 ( 3.538 -3.538 -0.000) 5.004 4.037 ( -4.459 4.459 0.000) 6.306 4.976 ( 0.290 -0.290 -0.000) 0.410 5.074 ( 1.456 -1.456 -0.000) 2.058 5.317 ( -2.886 2.886 0.000) 4.081 5.402 ( -1.137 1.137 0.000) 1.608 5.491 ( -1.406 1.406 0.000) 1.989 5.497 ( 0.663 -0.663 -0.000) 0.938 ======================= Grid point 56 (24/32) ======================= q-point: ( 0.17 0.50 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.610 ( 3.982 -3.982 7.058) 9.029 0.620 ( 5.347 -5.347 12.030) 14.209 0.909 ( -1.153 1.153 -7.897) 8.063 0.938 ( -1.330 1.330 -4.167) 4.572 0.954 ( -0.430 0.430 -2.515) 2.588 1.067 ( 2.224 -2.224 -4.815) 5.751 1.130 ( 2.735 -2.735 -3.637) 5.309 1.207 ( -1.040 1.040 7.417) 7.562 1.232 ( 0.263 -0.263 -0.940) 1.011 1.244 ( 0.264 -0.264 3.816) 3.834 1.568 ( -4.794 4.794 2.457) 7.211 1.663 ( -3.436 3.436 0.144) 4.861 1.766 ( -1.451 1.451 -2.658) 3.357 1.826 ( -0.333 0.333 -3.068) 3.104 1.846 ( 3.385 -3.385 1.246) 4.946 1.911 ( -1.492 1.492 -5.572) 5.958 2.077 ( 1.088 -1.088 -2.384) 2.837 2.081 ( 1.065 -1.065 -0.908) 1.758 2.114 ( -1.626 1.626 8.255) 8.569 2.244 ( -0.309 0.309 4.915) 4.935 2.277 ( 2.413 -2.413 -0.869) 3.522 2.377 ( 1.445 -1.445 -1.174) 2.357 2.492 ( -0.121 0.121 -9.766) 9.767 2.590 ( -1.756 1.756 0.676) 2.574 2.615 ( -0.358 0.358 3.549) 3.585 2.684 ( 0.368 -0.368 10.687) 10.699 2.942 ( -1.909 1.909 0.719) 2.794 2.946 ( 0.856 -0.856 14.422) 14.472 3.048 ( 0.553 -0.553 -0.036) 0.783 3.076 ( 4.630 -4.630 1.797) 6.789 3.436 ( -2.967 2.967 7.239) 8.367 3.539 ( 3.007 -3.007 9.464) 10.375 3.545 ( -0.501 0.501 -2.932) 3.016 3.641 ( -0.323 0.323 2.863) 2.899 3.705 ( -1.716 1.716 1.165) 2.692 3.760 ( -1.054 1.054 -2.581) 2.980 3.864 ( 0.041 -0.041 -1.047) 1.048 3.867 ( 1.008 -1.008 -0.742) 1.607 3.896 ( 0.127 -0.127 4.108) 4.112 3.931 ( -0.789 0.789 -1.185) 1.628 3.953 ( 0.101 -0.101 -0.822) 0.834 4.164 ( -4.302 4.302 6.005) 8.548 4.994 ( 0.082 -0.082 -2.580) 2.583 5.018 ( 1.016 -1.016 -1.487) 2.068 5.385 ( -0.616 0.616 2.475) 2.624 5.386 ( -0.360 0.360 3.926) 3.959 5.459 ( 0.561 -0.561 1.129) 1.380 5.575 ( -1.908 1.908 -1.066) 2.901 ======================= Grid point 57 (25/32) ======================= q-point: ( 0.25 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.543 ( -5.561 -0.000 0.000) 5.561 0.717 ( -8.897 -0.000 0.000) 8.897 0.932 ( 4.015 0.000 -0.000) 4.015 0.961 ( -1.499 -0.000 0.000) 1.499 1.092 ( -0.386 -0.000 0.000) 0.386 1.108 ( 6.749 0.000 -0.000) 6.749 1.118 ( -4.388 -0.000 0.000) 4.388 1.181 ( 6.990 0.000 -0.000) 6.990 1.305 ( 2.259 0.000 -0.000) 2.259 1.306 ( 0.286 0.000 -0.000) 0.286 1.606 ( -2.405 -0.000 0.000) 2.405 1.631 ( -0.222 -0.000 0.000) 0.222 1.649 ( -3.174 -0.000 0.000) 3.174 1.826 ( 3.662 0.000 -0.000) 3.662 1.887 ( 3.978 0.000 -0.000) 3.978 1.937 ( 5.527 0.000 -0.000) 5.527 1.963 ( -0.990 -0.000 0.000) 0.990 2.018 ( 0.115 0.000 -0.000) 0.115 2.089 ( -8.439 -0.000 0.000) 8.439 2.279 ( -2.938 -0.000 0.000) 2.938 2.316 ( 2.160 0.000 -0.000) 2.160 2.345 ( 0.240 0.000 -0.000) 0.240 2.363 ( 1.171 0.000 -0.000) 1.171 2.450 ( -5.099 -0.000 0.000) 5.099 2.593 ( -2.316 -0.000 0.000) 2.316 2.870 ( 1.236 0.000 -0.000) 1.236 2.959 ( 0.357 0.000 -0.000) 0.357 3.038 ( -3.139 -0.000 0.000) 3.139 3.088 ( -3.819 -0.000 0.000) 3.819 3.142 ( 2.336 0.000 -0.000) 2.336 3.365 ( -11.473 -0.000 0.000) 11.473 3.472 ( -8.707 -0.000 0.000) 8.707 3.508 ( 0.783 0.000 -0.000) 0.783 3.586 ( -5.340 -0.000 0.000) 5.340 3.646 ( -1.572 -0.000 0.000) 1.572 3.650 ( -0.912 -0.000 0.000) 0.912 3.856 ( -5.708 -0.000 0.000) 5.708 3.894 ( -0.382 -0.000 0.000) 0.382 3.903 ( 2.226 0.000 -0.000) 2.226 3.924 ( -1.535 -0.000 0.000) 1.535 3.972 ( 5.966 0.000 -0.000) 5.966 3.984 ( -6.853 -0.000 0.000) 6.853 5.063 ( 2.988 0.000 -0.000) 2.988 5.069 ( 3.082 0.000 -0.000) 3.082 5.335 ( -3.644 -0.000 0.000) 3.644 5.401 ( -1.984 -0.000 0.000) 1.984 5.472 ( -2.465 -0.000 0.000) 2.465 5.517 ( 1.998 0.000 -0.000) 1.998 ======================= Grid point 59 (26/32) ======================= q-point: ( 0.25 0.42 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.543 ( 5.549 -0.000 12.807) 13.957 0.588 ( 9.468 -0.000 11.280) 14.727 0.932 ( -1.205 0.000 -10.430) 10.499 0.939 ( -2.020 0.000 -2.087) 2.904 0.988 ( 1.500 0.000 -3.513) 3.820 1.051 ( 1.686 0.000 -4.370) 4.684 1.061 ( 2.709 0.000 -4.757) 5.474 1.223 ( -1.286 -0.000 16.304) 16.355 1.233 ( -0.880 0.000 -2.475) 2.627 1.239 ( -0.382 0.000 -3.194) 3.217 1.640 ( -0.684 -0.000 4.780) 4.828 1.682 ( -4.188 0.000 -1.724) 4.529 1.758 ( 2.609 0.000 -3.184) 4.116 1.817 ( -3.820 0.000 -1.510) 4.108 1.872 ( -0.532 0.000 -2.235) 2.298 1.919 ( -0.279 0.000 -2.581) 2.596 2.055 ( -4.029 0.000 -2.082) 4.535 2.057 ( 1.903 0.000 -3.517) 3.999 2.137 ( -2.533 -0.000 10.527) 10.828 2.209 ( -0.272 -0.000 0.945) 0.983 2.283 ( 4.762 0.000 1.320) 4.942 2.361 ( 1.507 -0.000 0.662) 1.646 2.495 ( -0.072 0.000 -11.073) 11.073 2.608 ( -0.856 -0.000 4.667) 4.745 2.614 ( -1.203 -0.000 2.157) 2.470 2.681 ( 0.505 -0.000 10.434) 10.446 2.953 ( 2.052 -0.000 10.393) 10.593 2.969 ( 3.606 -0.000 11.414) 11.970 3.013 ( 0.095 0.000 -3.756) 3.757 3.039 ( 0.402 -0.000 0.698) 0.805 3.466 ( 0.456 -0.000 8.580) 8.592 3.495 ( 2.811 -0.000 9.572) 9.977 3.551 ( -0.281 0.000 -2.738) 2.752 3.644 ( 0.110 -0.000 3.163) 3.165 3.726 ( -1.082 -0.000 2.458) 2.686 3.775 ( -0.461 0.000 -1.520) 1.588 3.856 ( -0.863 0.000 -1.822) 2.016 3.868 ( -0.323 0.000 -2.033) 2.059 3.892 ( 0.031 -0.000 4.979) 4.979 3.945 ( -0.707 0.000 -1.275) 1.458 3.945 ( -0.772 0.000 -0.709) 1.048 4.209 ( -4.587 -0.000 6.320) 7.809 5.000 ( 0.763 0.000 -2.343) 2.464 5.001 ( 0.825 0.000 -2.317) 2.460 5.390 ( -0.099 -0.000 3.847) 3.848 5.391 ( -0.169 -0.000 3.294) 3.299 5.453 ( 0.797 -0.000 1.247) 1.480 5.595 ( -2.304 0.000 -1.137) 2.569 ======================= Grid point 69 (27/32) ======================= q-point: (-0.75 -0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.670 ( 2.674 3.523 0.000) 4.423 0.772 ( -4.778 -0.803 0.000) 4.845 0.871 ( 1.056 1.971 0.000) 2.236 0.923 ( -2.038 -7.304 -0.000) 7.583 0.990 ( -2.526 -2.728 -0.000) 3.718 1.064 ( 3.922 -1.077 -0.000) 4.067 1.086 ( 4.645 -6.946 -0.000) 8.355 1.181 ( -1.562 2.082 0.000) 2.602 1.283 ( 2.158 -1.235 -0.000) 2.486 1.332 ( 2.841 1.978 -0.000) 3.462 1.533 ( -7.017 0.730 0.000) 7.055 1.612 ( -9.912 6.622 0.000) 11.920 1.677 ( 0.040 3.701 0.000) 3.701 1.787 ( -2.699 -1.687 0.000) 3.182 1.844 ( 0.486 -3.875 -0.000) 3.905 1.956 ( 10.057 -1.683 -0.000) 10.196 2.037 ( 1.628 -0.757 -0.000) 1.796 2.087 ( 7.728 -0.618 -0.000) 7.753 2.202 ( -2.041 4.992 0.000) 5.393 2.254 ( -1.070 -2.584 -0.000) 2.796 2.309 ( -1.768 1.704 0.000) 2.456 2.340 ( -0.782 0.365 0.000) 0.863 2.365 ( 1.580 0.835 -0.000) 1.787 2.520 ( -3.121 3.211 0.000) 4.478 2.629 ( -0.141 2.091 0.000) 2.095 2.853 ( 0.283 -0.732 -0.000) 0.785 2.917 ( -2.533 0.071 0.000) 2.534 3.098 ( 2.507 -3.202 -0.000) 4.066 3.105 ( 1.519 1.008 -0.000) 1.823 3.145 ( 0.973 0.751 -0.000) 1.229 3.366 ( -12.674 10.277 0.000) 16.317 3.498 ( -0.377 0.144 0.000) 0.404 3.635 ( 1.766 2.428 0.000) 3.002 3.636 ( -4.149 4.740 0.000) 6.299 3.664 ( -0.342 0.740 0.000) 0.815 3.708 ( -0.897 0.699 0.000) 1.137 3.854 ( 1.253 -2.796 -0.000) 3.064 3.880 ( -1.424 1.512 0.000) 2.078 3.916 ( 3.529 -3.642 -0.000) 5.071 3.941 ( 1.014 0.555 -0.000) 1.157 3.949 ( 0.318 0.455 0.000) 0.555 4.118 ( -3.190 7.124 0.000) 7.805 4.985 ( -1.054 -1.659 -0.000) 1.966 5.044 ( 1.545 -2.142 -0.000) 2.641 5.371 ( -2.354 2.931 0.000) 3.759 5.423 ( -0.831 0.855 0.000) 1.192 5.488 ( 0.318 -1.115 -0.000) 1.159 5.516 ( -1.038 2.518 0.000) 2.723 ======================= Grid point 77 (28/32) ======================= q-point: ( 0.33 0.67 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.638 ( -4.084 -0.000 0.000) 4.084 0.857 ( -3.061 -0.000 0.000) 3.061 0.876 ( -0.706 -0.000 0.000) 0.706 0.965 ( 0.642 0.000 -0.000) 0.642 0.972 ( 6.762 0.000 -0.000) 6.762 1.013 ( 9.502 0.000 -0.000) 9.502 1.042 ( 4.811 0.000 -0.000) 4.811 1.206 ( -2.195 -0.000 0.000) 2.195 1.248 ( 3.501 0.000 -0.000) 3.501 1.293 ( -3.095 -0.000 0.000) 3.095 1.660 ( -2.861 -0.000 0.000) 2.861 1.676 ( -4.173 -0.000 0.000) 4.173 1.737 ( 0.883 0.000 -0.000) 0.883 1.793 ( 5.012 0.000 -0.000) 5.012 1.826 ( -8.049 -0.000 0.000) 8.049 1.873 ( 1.064 0.000 -0.000) 1.064 1.955 ( 1.821 0.000 -0.000) 1.821 2.010 ( 0.934 0.000 -0.000) 0.934 2.222 ( -4.875 -0.000 0.000) 4.875 2.265 ( 2.663 0.000 -0.000) 2.663 2.332 ( -2.275 -0.000 0.000) 2.275 2.343 ( 0.832 0.000 -0.000) 0.832 2.347 ( 0.264 0.000 -0.000) 0.264 2.552 ( -5.014 -0.000 0.000) 5.014 2.629 ( -1.617 -0.000 0.000) 1.617 2.850 ( 0.617 0.000 -0.000) 0.617 2.945 ( 0.686 0.000 -0.000) 0.686 3.071 ( 3.824 0.000 -0.000) 3.824 3.086 ( -1.824 -0.000 0.000) 1.824 3.135 ( -0.912 -0.000 0.000) 0.912 3.502 ( -0.267 -0.000 0.000) 0.267 3.522 ( -3.749 -0.000 0.000) 3.749 3.605 ( -3.917 -0.000 0.000) 3.917 3.668 ( -0.803 -0.000 0.000) 0.803 3.679 ( -3.884 -0.000 0.000) 3.884 3.703 ( -3.805 -0.000 0.000) 3.805 3.860 ( 1.995 0.000 -0.000) 1.995 3.861 ( 4.405 0.000 -0.000) 4.405 3.908 ( -0.931 -0.000 0.000) 0.931 3.916 ( -1.510 -0.000 0.000) 1.510 3.946 ( -0.596 -0.000 0.000) 0.596 4.151 ( -8.363 -0.000 0.000) 8.363 5.011 ( 2.204 0.000 -0.000) 2.204 5.013 ( 2.371 0.000 -0.000) 2.371 5.398 ( -2.517 -0.000 0.000) 2.517 5.431 ( -0.928 -0.000 0.000) 0.928 5.485 ( 1.260 0.000 -0.000) 1.260 5.527 ( -2.956 -0.000 0.000) 2.956 ======================= Grid point 80 (29/32) ======================= q-point: ( 0.33 0.33 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.478 ( 0.000 -0.000 15.811) 15.811 0.478 ( 0.000 -0.000 15.811) 15.811 0.959 ( -0.000 0.000 -2.928) 2.928 0.959 ( -0.000 0.000 -2.928) 2.928 0.961 ( -0.000 0.000 -14.134) 14.134 1.031 ( -0.000 0.000 -4.309) 4.309 1.031 ( -0.000 0.000 -4.309) 4.309 1.237 ( 0.000 -0.000 21.223) 21.223 1.245 ( -0.000 0.000 -4.004) 4.004 1.245 ( -0.000 0.000 -4.004) 4.004 1.647 ( 0.000 -0.000 3.260) 3.260 1.730 ( -0.000 0.000 -2.857) 2.857 1.730 ( -0.000 0.000 -2.857) 2.857 1.878 ( -0.000 0.000 -1.462) 1.462 1.878 ( -0.000 0.000 -1.462) 1.462 1.915 ( -0.000 0.000 -3.780) 3.780 2.021 ( -0.000 0.000 -4.704) 4.704 2.118 ( 0.000 -0.000 1.936) 1.936 2.166 ( 0.000 -0.000 11.459) 11.459 2.207 ( -0.000 0.000 -0.010) 0.010 2.207 ( -0.000 0.000 -0.010) 0.010 2.349 ( 0.000 -0.000 2.276) 2.276 2.498 ( -0.000 0.000 -12.210) 12.210 2.617 ( 0.000 -0.000 5.533) 5.533 2.617 ( 0.000 -0.000 5.533) 5.533 2.680 ( 0.000 -0.000 9.658) 9.658 2.928 ( 0.000 -0.000 14.463) 14.463 2.928 ( 0.000 -0.000 14.463) 14.463 3.019 ( -0.000 0.000 -5.098) 5.098 3.042 ( -0.000 0.000 -1.443) 1.443 3.458 ( 0.000 -0.000 9.680) 9.680 3.458 ( 0.000 -0.000 9.680) 9.680 3.554 ( -0.000 0.000 -2.500) 2.500 3.642 ( 0.000 -0.000 4.070) 4.070 3.737 ( 0.000 -0.000 3.079) 3.079 3.779 ( -0.000 0.000 -1.709) 1.709 3.871 ( -0.000 0.000 -2.098) 2.098 3.871 ( -0.000 0.000 -2.098) 2.098 3.890 ( 0.000 -0.000 5.124) 5.124 3.952 ( -0.000 0.000 -1.282) 1.282 3.952 ( -0.000 0.000 -1.282) 1.282 4.257 ( 0.000 -0.000 6.584) 6.584 4.993 ( -0.000 0.000 -2.615) 2.615 4.993 ( -0.000 0.000 -2.615) 2.615 5.392 ( 0.000 -0.000 3.959) 3.959 5.392 ( 0.000 -0.000 3.959) 3.959 5.444 ( 0.000 -0.000 1.283) 1.283 5.620 ( -0.000 0.000 -1.251) 1.251 ======================= Grid point 95 (30/32) ======================= q-point: ( 0.33 0.67 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.721 ( -0.815 0.815 0.000) 1.152 0.786 ( -3.535 3.535 0.000) 5.000 0.809 ( 2.621 -2.621 -0.000) 3.707 0.919 ( 0.695 -0.695 -0.000) 0.983 0.928 ( 0.180 -0.180 -0.000) 0.254 0.949 ( 6.405 -6.405 -0.000) 9.058 1.033 ( 2.569 -2.569 -0.000) 3.633 1.203 ( -0.252 0.252 0.000) 0.356 1.232 ( 2.747 -2.747 -0.000) 3.885 1.397 ( -2.822 2.822 0.000) 3.991 1.570 ( -4.261 4.261 0.000) 6.025 1.738 ( 2.300 -2.300 -0.000) 3.253 1.755 ( -3.040 3.040 0.000) 4.300 1.772 ( -8.019 8.019 0.000) 11.341 1.827 ( -1.780 1.780 0.000) 2.517 1.866 ( 6.424 -6.424 -0.000) 9.085 2.009 ( 2.037 -2.037 -0.000) 2.881 2.069 ( 2.168 -2.168 -0.000) 3.066 2.215 ( 0.764 -0.764 -0.000) 1.081 2.270 ( -1.939 1.939 0.000) 2.742 2.325 ( -0.466 0.466 0.000) 0.660 2.345 ( 2.565 -2.565 -0.000) 3.627 2.357 ( -0.819 0.819 0.000) 1.159 2.593 ( -3.713 3.713 0.000) 5.250 2.660 ( -0.920 0.920 0.000) 1.301 2.846 ( 0.037 -0.037 -0.000) 0.053 2.926 ( -1.054 1.054 0.000) 1.491 3.038 ( 2.623 -2.623 -0.000) 3.710 3.116 ( -0.149 0.149 0.000) 0.211 3.140 ( 0.660 -0.660 -0.000) 0.934 3.507 ( -0.602 0.602 0.000) 0.851 3.516 ( -4.504 4.504 0.000) 6.370 3.637 ( 2.905 -2.905 -0.000) 4.108 3.678 ( -1.081 1.081 0.000) 1.529 3.710 ( -2.583 2.583 0.000) 3.652 3.723 ( -2.291 2.291 0.000) 3.240 3.830 ( 0.202 -0.202 -0.000) 0.286 3.856 ( 2.371 -2.371 -0.000) 3.353 3.908 ( -1.244 1.244 0.000) 1.759 3.942 ( 0.343 -0.343 -0.000) 0.485 3.951 ( 0.105 -0.105 -0.000) 0.148 4.238 ( -4.586 4.586 0.000) 6.486 4.967 ( 0.111 -0.111 -0.000) 0.157 5.006 ( 1.701 -1.701 -0.000) 2.405 5.417 ( -1.572 1.572 0.000) 2.224 5.435 ( -0.420 0.420 0.000) 0.594 5.472 ( 0.520 -0.520 -0.000) 0.736 5.562 ( -1.825 1.825 0.000) 2.581 ======================= Grid point 99 (31/32) ======================= q-point: ( 0.42 0.58 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.707 ( -2.915 -0.000 0.000) 2.915 0.834 ( 7.580 0.000 -0.000) 7.580 0.851 ( 5.142 0.000 -0.000) 5.142 0.853 ( 0.061 0.000 -0.000) 0.061 0.909 ( 4.788 0.000 -0.000) 4.788 0.940 ( -2.128 -0.000 0.000) 2.128 0.971 ( 1.294 0.000 -0.000) 1.294 1.202 ( 0.662 0.000 -0.000) 0.662 1.205 ( 0.985 0.000 -0.000) 0.985 1.421 ( -7.410 -0.000 0.000) 7.410 1.701 ( -0.638 -0.000 0.000) 0.638 1.704 ( 1.354 0.000 -0.000) 1.354 1.714 ( 2.706 0.000 -0.000) 2.706 1.780 ( -5.829 -0.000 0.000) 5.829 1.869 ( -0.263 -0.000 0.000) 0.263 1.903 ( 2.802 0.000 -0.000) 2.802 1.975 ( 2.689 0.000 -0.000) 2.689 2.011 ( -9.213 -0.000 0.000) 9.213 2.218 ( 1.864 0.000 -0.000) 1.864 2.287 ( -1.898 -0.000 0.000) 1.898 2.306 ( 4.290 0.000 -0.000) 4.290 2.331 ( 0.341 0.000 -0.000) 0.341 2.365 ( -0.988 -0.000 0.000) 0.988 2.641 ( -3.631 -0.000 0.000) 3.631 2.662 ( -1.589 -0.000 0.000) 1.589 2.846 ( -0.129 -0.000 0.000) 0.129 2.944 ( -0.613 -0.000 0.000) 0.613 3.007 ( 2.430 0.000 -0.000) 2.430 3.114 ( -1.057 -0.000 0.000) 1.057 3.134 ( 0.642 0.000 -0.000) 0.642 3.514 ( -0.763 -0.000 0.000) 0.763 3.555 ( -0.502 -0.000 0.000) 0.502 3.599 ( 3.081 0.000 -0.000) 3.081 3.692 ( -1.212 -0.000 0.000) 1.212 3.736 ( -1.792 -0.000 0.000) 1.792 3.756 ( -0.989 -0.000 0.000) 0.989 3.825 ( -0.244 -0.000 0.000) 0.244 3.833 ( 0.491 0.000 -0.000) 0.491 3.926 ( -0.770 -0.000 0.000) 0.770 3.933 ( -0.307 -0.000 0.000) 0.307 3.949 ( 0.134 0.000 -0.000) 0.134 4.286 ( -4.898 -0.000 0.000) 4.898 4.978 ( 1.186 0.000 -0.000) 1.186 4.978 ( 1.186 0.000 -0.000) 1.186 5.432 ( -0.983 -0.000 0.000) 0.983 5.440 ( -0.145 -0.000 0.000) 0.145 5.466 ( 0.579 0.000 -0.000) 0.579 5.581 ( -2.173 -0.000 0.000) 2.173 ======================= Grid point 121 (32/32) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.751 ( -0.000 0.000 -0.000) 0.000 0.751 ( -0.000 0.000 -0.000) 0.000 0.782 ( 0.000 -0.000 0.000) 0.000 0.853 ( 0.000 -0.000 0.000) 0.000 0.853 ( 0.000 -0.000 0.000) 0.000 0.959 ( 0.000 -0.000 0.000) 0.000 0.959 ( 0.000 -0.000 0.000) 0.000 1.197 ( 0.000 -0.000 0.000) 0.000 1.197 ( 0.000 -0.000 0.000) 0.000 1.517 ( 0.000 -0.000 0.000) 0.000 1.688 ( 0.000 -0.000 0.000) 0.000 1.690 ( 0.000 -0.000 0.000) 0.000 1.690 ( 0.000 -0.000 0.000) 0.000 1.872 ( 0.000 -0.000 0.000) 0.000 1.873 ( -0.000 0.000 -0.000) 0.000 1.873 ( -0.000 0.000 -0.000) 0.000 1.917 ( -0.000 0.000 -0.000) 0.000 2.165 ( 0.000 -0.000 0.000) 0.000 2.198 ( 0.000 -0.000 0.000) 0.000 2.198 ( 0.000 -0.000 0.000) 0.000 2.304 ( -0.000 0.000 -0.000) 0.000 2.329 ( 0.000 -0.000 0.000) 0.000 2.374 ( 0.000 -0.000 0.000) 0.000 2.680 ( 0.000 -0.000 0.000) 0.000 2.680 ( 0.000 -0.000 0.000) 0.000 2.849 ( 0.000 -0.000 0.000) 0.000 2.955 ( 0.000 -0.000 0.000) 0.000 2.981 ( -0.000 0.000 -0.000) 0.000 3.125 ( 0.000 -0.000 0.000) 0.000 3.125 ( 0.000 -0.000 0.000) 0.000 3.523 ( 0.000 -0.000 0.000) 0.000 3.558 ( 0.000 -0.000 0.000) 0.000 3.558 ( 0.000 -0.000 0.000) 0.000 3.704 ( -0.000 0.000 -0.000) 0.000 3.752 ( 0.000 -0.000 0.000) 0.000 3.759 ( 0.000 -0.000 0.000) 0.000 3.832 ( -0.000 0.000 -0.000) 0.000 3.832 ( -0.000 0.000 -0.000) 0.000 3.935 ( 0.000 -0.000 0.000) 0.000 3.935 ( 0.000 -0.000 0.000) 0.000 3.947 ( 0.000 -0.000 0.000) 0.000 4.336 ( 0.000 -0.000 0.000) 0.000 4.966 ( 0.000 -0.000 0.000) 0.000 4.966 ( 0.000 -0.000 0.000) 0.000 5.441 ( 0.000 -0.000 0.000) 0.000 5.441 ( 0.000 -0.000 0.000) 0.000 5.461 ( 0.000 -0.000 0.000) 0.000 5.604 ( 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 3/10368 10.0 18.156 18.156 20.692 -0.000 0.000 0.000 3/10368 20.0 4.993 4.993 7.981 -0.000 0.000 0.000 3/10368 30.0 2.619 2.619 4.421 -0.000 0.000 0.000 3/10368 40.0 1.785 1.785 3.113 -0.000 0.000 0.000 3/10368 50.0 1.372 1.372 2.455 -0.000 0.000 0.000 3/10368 60.0 1.124 1.124 2.051 -0.000 0.000 0.000 3/10368 70.0 0.957 0.957 1.772 -0.000 0.000 0.000 3/10368 80.0 0.835 0.835 1.564 -0.000 0.000 0.000 3/10368 90.0 0.742 0.742 1.401 -0.000 0.000 0.000 3/10368 100.0 0.669 0.669 1.270 -0.000 0.000 0.000 3/10368 110.0 0.608 0.608 1.162 -0.000 0.000 0.000 3/10368 120.0 0.558 0.558 1.071 -0.000 0.000 0.000 3/10368 130.0 0.516 0.516 0.994 -0.000 0.000 0.000 3/10368 140.0 0.480 0.480 0.927 -0.000 0.000 0.000 3/10368 150.0 0.449 0.449 0.868 -0.000 0.000 0.000 3/10368 160.0 0.421 0.421 0.816 -0.000 0.000 0.000 3/10368 170.0 0.397 0.397 0.771 -0.000 0.000 0.000 3/10368 180.0 0.375 0.375 0.730 -0.000 0.000 0.000 3/10368 190.0 0.356 0.356 0.693 -0.000 0.000 0.000 3/10368 200.0 0.338 0.338 0.660 -0.000 0.000 0.000 3/10368 210.0 0.322 0.322 0.629 -0.000 0.000 0.000 3/10368 220.0 0.308 0.308 0.602 -0.000 0.000 0.000 3/10368 230.0 0.295 0.295 0.576 -0.000 0.000 0.000 3/10368 240.0 0.283 0.283 0.553 -0.000 0.000 0.000 3/10368 250.0 0.271 0.271 0.532 -0.000 0.000 0.000 3/10368 260.0 0.261 0.261 0.512 -0.000 0.000 0.000 3/10368 270.0 0.252 0.252 0.494 -0.000 0.000 0.000 3/10368 280.0 0.243 0.243 0.476 -0.000 0.000 0.000 3/10368 290.0 0.234 0.234 0.460 -0.000 0.000 0.000 3/10368 300.0 0.227 0.227 0.445 -0.000 0.000 0.000 3/10368 310.0 0.220 0.220 0.431 -0.000 0.000 0.000 3/10368 320.0 0.213 0.213 0.418 -0.000 0.000 0.000 3/10368 330.0 0.206 0.206 0.406 -0.000 0.000 0.000 3/10368 340.0 0.200 0.200 0.394 -0.000 0.000 0.000 3/10368 350.0 0.195 0.195 0.383 -0.000 0.000 0.000 3/10368 360.0 0.189 0.189 0.373 -0.000 0.000 0.000 3/10368 370.0 0.184 0.184 0.363 -0.000 0.000 0.000 3/10368 380.0 0.180 0.180 0.354 -0.000 0.000 0.000 3/10368 390.0 0.175 0.175 0.345 -0.000 0.000 0.000 3/10368 400.0 0.171 0.171 0.336 -0.000 0.000 0.000 3/10368 410.0 0.167 0.167 0.328 -0.000 0.000 0.000 3/10368 420.0 0.163 0.163 0.320 -0.000 0.000 0.000 3/10368 430.0 0.159 0.159 0.313 -0.000 0.000 0.000 3/10368 440.0 0.155 0.155 0.306 -0.000 0.000 0.000 3/10368 450.0 0.152 0.152 0.299 -0.000 0.000 0.000 3/10368 460.0 0.149 0.149 0.293 -0.000 0.000 0.000 3/10368 470.0 0.145 0.145 0.287 -0.000 0.000 0.000 3/10368 480.0 0.142 0.142 0.281 -0.000 0.000 0.000 3/10368 490.0 0.140 0.140 0.275 -0.000 0.000 0.000 3/10368 500.0 0.137 0.137 0.270 -0.000 0.000 0.000 3/10368 510.0 0.134 0.134 0.265 -0.000 0.000 0.000 3/10368 520.0 0.132 0.132 0.260 -0.000 0.000 0.000 3/10368 530.0 0.129 0.129 0.255 -0.000 0.000 0.000 3/10368 540.0 0.127 0.127 0.250 -0.000 0.000 0.000 3/10368 550.0 0.124 0.124 0.246 -0.000 0.000 0.000 3/10368 560.0 0.122 0.122 0.241 -0.000 0.000 0.000 3/10368 570.0 0.120 0.120 0.237 -0.000 0.000 0.000 3/10368 580.0 0.118 0.118 0.233 -0.000 0.000 0.000 3/10368 590.0 0.116 0.116 0.229 -0.000 0.000 0.000 3/10368 600.0 0.114 0.114 0.226 -0.000 0.000 0.000 3/10368 610.0 0.112 0.112 0.222 -0.000 0.000 0.000 3/10368 620.0 0.111 0.111 0.218 -0.000 0.000 0.000 3/10368 630.0 0.109 0.109 0.215 -0.000 0.000 0.000 3/10368 640.0 0.107 0.107 0.212 -0.000 0.000 0.000 3/10368 650.0 0.105 0.105 0.208 -0.000 0.000 0.000 3/10368 660.0 0.104 0.104 0.205 -0.000 0.000 0.000 3/10368 670.0 0.102 0.102 0.202 -0.000 0.000 0.000 3/10368 680.0 0.101 0.101 0.199 -0.000 0.000 0.000 3/10368 690.0 0.099 0.099 0.196 -0.000 0.000 0.000 3/10368 700.0 0.098 0.098 0.194 -0.000 0.000 0.000 3/10368 710.0 0.097 0.097 0.191 -0.000 0.000 0.000 3/10368 720.0 0.095 0.095 0.188 -0.000 0.000 0.000 3/10368 730.0 0.094 0.094 0.186 -0.000 0.000 0.000 3/10368 740.0 0.093 0.093 0.183 -0.000 0.000 0.000 3/10368 750.0 0.092 0.092 0.181 -0.000 0.000 0.000 3/10368 760.0 0.090 0.090 0.178 -0.000 0.000 0.000 3/10368 770.0 0.089 0.089 0.176 -0.000 0.000 0.000 3/10368 780.0 0.088 0.088 0.174 -0.000 0.000 0.000 3/10368 790.0 0.087 0.087 0.172 -0.000 0.000 0.000 3/10368 800.0 0.086 0.086 0.170 -0.000 0.000 0.000 3/10368 810.0 0.085 0.085 0.168 -0.000 0.000 0.000 3/10368 820.0 0.084 0.084 0.166 -0.000 0.000 0.000 3/10368 830.0 0.083 0.083 0.164 -0.000 0.000 0.000 3/10368 840.0 0.082 0.082 0.162 -0.000 0.000 0.000 3/10368 850.0 0.081 0.081 0.160 -0.000 0.000 0.000 3/10368 860.0 0.080 0.080 0.158 -0.000 0.000 0.000 3/10368 870.0 0.079 0.079 0.156 -0.000 0.000 0.000 3/10368 880.0 0.078 0.078 0.154 -0.000 0.000 0.000 3/10368 890.0 0.077 0.077 0.153 -0.000 0.000 0.000 3/10368 900.0 0.076 0.076 0.151 -0.000 0.000 0.000 3/10368 910.0 0.076 0.076 0.149 -0.000 0.000 0.000 3/10368 920.0 0.075 0.075 0.148 -0.000 0.000 0.000 3/10368 930.0 0.074 0.074 0.146 -0.000 0.000 0.000 3/10368 940.0 0.073 0.073 0.145 -0.000 0.000 0.000 3/10368 950.0 0.072 0.072 0.143 -0.000 0.000 0.000 3/10368 960.0 0.072 0.072 0.142 -0.000 0.000 0.000 3/10368 970.0 0.071 0.071 0.140 -0.000 0.000 0.000 3/10368 980.0 0.070 0.070 0.139 -0.000 0.000 0.000 3/10368 990.0 0.069 0.069 0.137 -0.000 0.000 0.000 3/10368 1000.0 0.069 0.069 0.136 -0.000 0.000 0.000 3/10368 Thermal conductivity related properties were written into "kappa-m3612.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:46:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|