# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/fb1ce5bf-0453-49ce-9b79-f5d57a0523bc/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [First-principles lattice thermal conductivity calculation for Rb2AgBr3 / Pnma (62) / materials id 567714](https://mdr.nims.go.jp/datasets/ac8fab28-09d4-4d42-a964-f23ea6a1d88c) ## Fulltext ----------------------------- ------- calculate fc2 ------- ----------------------------- \_ \_ \_\_ \| \|\_\_ \_\_\_ \_ \_\_ \_\_\_ \_ \_\_ \_ \_ \| '\_ \\\| '\_ \\ / \_ \\\| '\_ \\ / \_ \\ \| '\_ \\\| \| \| \| \| \|\_) \| \| \| \| (\_) \| \| \| \| (\_) \|\| \|\_) \| \|\_\| \| \| .\_\_/\|\_\| \|\_\|\\\_\_\_/\|\_\| \|\_\|\\\_\_\_(\_) .\_\_/ \\\_\_, \| \|\_\| \|\_\| \|\_\_\_/ 2.47.1 -------------------------\[time 2026-01-08 17:45:19\]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy\_mlp\_eval\_fc2\_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: \[2 3 1\] Primitive matrix: \[1. 0. 0.\] \[0. 1. 0.\] \[0. 0. 1.\] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.534659380000001 0.000000000000000 0.000000000000000 b 0.000000000000000 4.599796700000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.541779930000001 Atomic positions (fractional): \*1 Rb 0.42198616784338 0.75000000000000 0.78743433641385 85.468 \*2 Rb 0.75033691932025 0.75000000000000 0.45836660613919 85.468 3 Rb 0.92198616784339 0.75000000000000 0.71256566358615 85.468 4 Rb 0.07801383215662 0.25000000000000 0.28743433641386 85.468 5 Rb 0.24966308067975 0.25000000000000 0.54163339386081 85.468 6 Rb 0.25033691932025 0.75000000000000 0.04163339386081 85.468 7 Rb 0.74966308067975 0.25000000000000 0.95836660613919 85.468 8 Rb 0.57801383215661 0.25000000000000 0.21256566358615 85.468 \*9 Ag 0.63174532140576 0.25000000000000 0.63485978423671 107.868 10 Ag 0.86825467859424 0.75000000000000 0.13485978423671 107.868 11 Ag 0.36825467859424 0.75000000000000 0.36514021576329 107.868 12 Ag 0.13174532140576 0.25000000000000 0.86514021576329 107.868 \*13 Br 0.61788304409064 0.75000000000000 0.07196924891701 79.904 \*14 Br 0.68646627816388 0.25000000000000 0.77588206984109 79.904 15 Br 0.88211695590936 0.25000000000000 0.57196924891701 79.904 \*16 Br 0.49835930864385 0.25000000000000 0.39961760384671 79.904 17 Br 0.00164069135615 0.75000000000000 0.89961760384671 79.904 18 Br 0.81353372183612 0.75000000000000 0.27588206984109 79.904 19 Br 0.99835930864385 0.25000000000000 0.10038239615329 79.904 20 Br 0.50164069135615 0.75000000000000 0.60038239615329 79.904 21 Br 0.38211695590936 0.25000000000000 0.92803075108299 79.904 22 Br 0.18646627816388 0.25000000000000 0.72411793015891 79.904 23 Br 0.11788304409064 0.75000000000000 0.42803075108299 79.904 24 Br 0.31353372183612 0.75000000000000 0.22411793015891 79.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.534659380000001 0.000000000000000 0.000000000000000 b 0.000000000000000 4.599796700000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.541779930000001 Atomic positions (fractional): \*1 Rb 0.42198616784338 0.75000000000000 0.78743433641385 85.468 \> 1 \*2 Rb 0.75033691932025 0.75000000000000 0.45836660613919 85.468 \> 2 3 Rb 0.92198616784339 0.75000000000000 0.71256566358615 85.468 \> 3 4 Rb 0.07801383215662 0.25000000000000 0.28743433641386 85.468 \> 4 5 Rb 0.24966308067975 0.25000000000000 0.54163339386081 85.468 \> 5 6 Rb 0.25033691932025 0.75000000000000 0.04163339386081 85.468 \> 6 7 Rb 0.74966308067975 0.25000000000000 0.95836660613919 85.468 \> 7 8 Rb 0.57801383215661 0.25000000000000 0.21256566358615 85.468 \> 8 \*9 Ag 0.63174532140576 0.25000000000000 0.63485978423671 107.868 \> 9 10 Ag 0.86825467859424 0.75000000000000 0.13485978423671 107.868 \> 10 11 Ag 0.36825467859424 0.75000000000000 0.36514021576329 107.868 \> 11 12 Ag 0.13174532140576 0.25000000000000 0.86514021576329 107.868 \> 12 \*13 Br 0.61788304409064 0.75000000000000 0.07196924891701 79.904 \> 13 \*14 Br 0.68646627816388 0.25000000000000 0.77588206984109 79.904 \> 14 15 Br 0.88211695590936 0.25000000000000 0.57196924891701 79.904 \> 15 \*16 Br 0.49835930864385 0.25000000000000 0.39961760384671 79.904 \> 16 17 Br 0.00164069135615 0.75000000000000 0.89961760384671 79.904 \> 17 18 Br 0.81353372183612 0.75000000000000 0.27588206984109 79.904 \> 18 19 Br 0.99835930864385 0.25000000000000 0.10038239615329 79.904 \> 19 20 Br 0.50164069135615 0.75000000000000 0.60038239615329 79.904 \> 20 21 Br 0.38211695590936 0.25000000000000 0.92803075108299 79.904 \> 21 22 Br 0.18646627816388 0.25000000000000 0.72411793015891 79.904 \> 22 23 Br 0.11788304409064 0.75000000000000 0.42803075108299 79.904 \> 23 24 Br 0.31353372183612 0.75000000000000 0.22411793015891 79.904 \> 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 19.069318760000002 0.000000000000000 0.000000000000000 b 0.000000000000000 13.799390100000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.541779930000001 Atomic positions (fractional): \*1 Rb 0.21099308392169 0.25000000000000 0.78743433641385 85.468 \> 1 2 Rb 0.71099308392169 0.25000000000000 0.78743433641385 85.468 \> 1 3 Rb 0.21099308392169 0.58333333333333 0.78743433641385 85.468 \> 1 4 Rb 0.71099308392169 0.58333333333333 0.78743433641385 85.468 \> 1 5 Rb 0.21099308392169 0.91666666666667 0.78743433641385 85.468 \> 1 6 Rb 0.71099308392169 0.91666666666667 0.78743433641385 85.468 \> 1 \*7 Rb 0.37516845966012 0.25000000000000 0.45836660613919 85.468 \> 2 8 Rb 0.87516845966012 0.25000000000000 0.45836660613919 85.468 \> 2 9 Rb 0.37516845966012 0.58333333333333 0.45836660613919 85.468 \> 2 10 Rb 0.87516845966012 0.58333333333333 0.45836660613919 85.468 \> 2 11 Rb 0.37516845966012 0.91666666666667 0.45836660613919 85.468 \> 2 12 Rb 0.87516845966012 0.91666666666667 0.45836660613919 85.468 \> 2 13 Rb 0.46099308392169 0.25000000000000 0.71256566358615 85.468 \> 3 14 Rb 0.96099308392169 0.25000000000000 0.71256566358615 85.468 \> 3 15 Rb 0.46099308392169 0.58333333333333 0.71256566358615 85.468 \> 3 16 Rb 0.96099308392169 0.58333333333333 0.71256566358615 85.468 \> 3 17 Rb 0.46099308392169 0.91666666666667 0.71256566358615 85.468 \> 3 18 Rb 0.96099308392169 0.91666666666667 0.71256566358615 85.468 \> 3 19 Rb 0.03900691607831 0.08333333333333 0.28743433641386 85.468 \> 4 20 Rb 0.53900691607831 0.08333333333333 0.28743433641386 85.468 \> 4 21 Rb 0.03900691607831 0.41666666666667 0.28743433641386 85.468 \> 4 22 Rb 0.53900691607831 0.41666666666667 0.28743433641386 85.468 \> 4 23 Rb 0.03900691607831 0.75000000000000 0.28743433641386 85.468 \> 4 24 Rb 0.53900691607831 0.75000000000000 0.28743433641386 85.468 \> 4 25 Rb 0.12483154033988 0.08333333333333 0.54163339386081 85.468 \> 5 26 Rb 0.62483154033988 0.08333333333333 0.54163339386081 85.468 \> 5 27 Rb 0.12483154033988 0.41666666666667 0.54163339386081 85.468 \> 5 28 Rb 0.62483154033988 0.41666666666667 0.54163339386081 85.468 \> 5 29 Rb 0.12483154033988 0.75000000000000 0.54163339386081 85.468 \> 5 30 Rb 0.62483154033988 0.75000000000000 0.54163339386081 85.468 \> 5 31 Rb 0.12516845966012 0.25000000000000 0.04163339386081 85.468 \> 6 32 Rb 0.62516845966012 0.25000000000000 0.04163339386081 85.468 \> 6 33 Rb 0.12516845966012 0.58333333333333 0.04163339386081 85.468 \> 6 34 Rb 0.62516845966012 0.58333333333333 0.04163339386081 85.468 \> 6 35 Rb 0.12516845966012 0.91666666666667 0.04163339386081 85.468 \> 6 36 Rb 0.62516845966012 0.91666666666667 0.04163339386081 85.468 \> 6 37 Rb 0.37483154033988 0.08333333333333 0.95836660613919 85.468 \> 7 38 Rb 0.87483154033988 0.08333333333333 0.95836660613919 85.468 \> 7 39 Rb 0.37483154033988 0.41666666666667 0.95836660613919 85.468 \> 7 40 Rb 0.87483154033988 0.41666666666667 0.95836660613919 85.468 \> 7 41 Rb 0.37483154033988 0.75000000000000 0.95836660613919 85.468 \> 7 42 Rb 0.87483154033988 0.75000000000000 0.95836660613919 85.468 \> 7 43 Rb 0.28900691607831 0.08333333333333 0.21256566358615 85.468 \> 8 44 Rb 0.78900691607831 0.08333333333333 0.21256566358615 85.468 \> 8 45 Rb 0.28900691607831 0.41666666666667 0.21256566358615 85.468 \> 8 46 Rb 0.78900691607831 0.41666666666667 0.21256566358615 85.468 \> 8 47 Rb 0.28900691607831 0.75000000000000 0.21256566358615 85.468 \> 8 48 Rb 0.78900691607831 0.75000000000000 0.21256566358615 85.468 \> 8 \*49 Ag 0.31587266070288 0.08333333333333 0.63485978423671 107.868 \> 9 50 Ag 0.81587266070288 0.08333333333333 0.63485978423671 107.868 \> 9 51 Ag 0.31587266070288 0.41666666666667 0.63485978423671 107.868 \> 9 52 Ag 0.81587266070288 0.41666666666667 0.63485978423671 107.868 \> 9 53 Ag 0.31587266070288 0.75000000000000 0.63485978423671 107.868 \> 9 54 Ag 0.81587266070288 0.75000000000000 0.63485978423671 107.868 \> 9 55 Ag 0.43412733929712 0.25000000000000 0.13485978423671 107.868 \> 10 56 Ag 0.93412733929712 0.25000000000000 0.13485978423671 107.868 \> 10 57 Ag 0.43412733929712 0.58333333333333 0.13485978423671 107.868 \> 10 58 Ag 0.93412733929712 0.58333333333333 0.13485978423671 107.868 \> 10 59 Ag 0.43412733929712 0.91666666666667 0.13485978423671 107.868 \> 10 60 Ag 0.93412733929712 0.91666666666667 0.13485978423671 107.868 \> 10 61 Ag 0.18412733929712 0.25000000000000 0.36514021576329 107.868 \> 11 62 Ag 0.68412733929712 0.25000000000000 0.36514021576329 107.868 \> 11 63 Ag 0.18412733929712 0.58333333333333 0.36514021576329 107.868 \> 11 64 Ag 0.68412733929712 0.58333333333333 0.36514021576329 107.868 \> 11 65 Ag 0.18412733929712 0.91666666666667 0.36514021576329 107.868 \> 11 66 Ag 0.68412733929712 0.91666666666667 0.36514021576329 107.868 \> 11 67 Ag 0.06587266070288 0.08333333333333 0.86514021576329 107.868 \> 12 68 Ag 0.56587266070288 0.08333333333333 0.86514021576329 107.868 \> 12 69 Ag 0.06587266070288 0.41666666666667 0.86514021576329 107.868 \> 12 70 Ag 0.56587266070288 0.41666666666667 0.86514021576329 107.868 \> 12 71 Ag 0.06587266070288 0.75000000000000 0.86514021576329 107.868 \> 12 72 Ag 0.56587266070288 0.75000000000000 0.86514021576329 107.868 \> 12 \*73 Br 0.30894152204532 0.25000000000000 0.07196924891701 79.904 \> 13 74 Br 0.80894152204532 0.25000000000000 0.07196924891701 79.904 \> 13 75 Br 0.30894152204532 0.58333333333333 0.07196924891701 79.904 \> 13 76 Br 0.80894152204532 0.58333333333333 0.07196924891701 79.904 \> 13 77 Br 0.30894152204532 0.91666666666667 0.07196924891701 79.904 \> 13 78 Br 0.80894152204532 0.91666666666667 0.07196924891701 79.904 \> 13 \*79 Br 0.34323313908194 0.08333333333333 0.77588206984109 79.904 \> 14 80 Br 0.84323313908194 0.08333333333333 0.77588206984109 79.904 \> 14 81 Br 0.34323313908194 0.41666666666667 0.77588206984109 79.904 \> 14 82 Br 0.84323313908194 0.41666666666667 0.77588206984109 79.904 \> 14 83 Br 0.34323313908194 0.75000000000000 0.77588206984109 79.904 \> 14 84 Br 0.84323313908194 0.75000000000000 0.77588206984109 79.904 \> 14 85 Br 0.44105847795468 0.08333333333333 0.57196924891701 79.904 \> 15 86 Br 0.94105847795468 0.08333333333333 0.57196924891701 79.904 \> 15 87 Br 0.44105847795468 0.41666666666667 0.57196924891701 79.904 \> 15 88 Br 0.94105847795468 0.41666666666667 0.57196924891701 79.904 \> 15 89 Br 0.44105847795468 0.75000000000000 0.57196924891701 79.904 \> 15 90 Br 0.94105847795468 0.75000000000000 0.57196924891701 79.904 \> 15 \*91 Br 0.24917965432193 0.08333333333333 0.39961760384671 79.904 \> 16 92 Br 0.74917965432193 0.08333333333333 0.39961760384671 79.904 \> 16 93 Br 0.24917965432193 0.41666666666667 0.39961760384671 79.904 \> 16 94 Br 0.74917965432193 0.41666666666667 0.39961760384671 79.904 \> 16 95 Br 0.24917965432193 0.75000000000000 0.39961760384671 79.904 \> 16 96 Br 0.74917965432193 0.75000000000000 0.39961760384671 79.904 \> 16 97 Br 0.00082034567807 0.25000000000000 0.89961760384671 79.904 \> 17 98 Br 0.50082034567807 0.25000000000000 0.89961760384671 79.904 \> 17 99 Br 0.00082034567807 0.58333333333333 0.89961760384671 79.904 \> 17 100 Br 0.50082034567807 0.58333333333333 0.89961760384671 79.904 \> 17 101 Br 0.00082034567807 0.91666666666667 0.89961760384671 79.904 \> 17 102 Br 0.50082034567807 0.91666666666667 0.89961760384671 79.904 \> 17 103 Br 0.40676686091806 0.25000000000000 0.27588206984109 79.904 \> 18 104 Br 0.90676686091806 0.25000000000000 0.27588206984109 79.904 \> 18 105 Br 0.40676686091806 0.58333333333333 0.27588206984109 79.904 \> 18 106 Br 0.90676686091806 0.58333333333333 0.27588206984109 79.904 \> 18 107 Br 0.40676686091806 0.91666666666667 0.27588206984109 79.904 \> 18 108 Br 0.90676686091806 0.91666666666667 0.27588206984109 79.904 \> 18 109 Br 0.49917965432193 0.08333333333333 0.10038239615329 79.904 \> 19 110 Br 0.99917965432193 0.08333333333333 0.10038239615329 79.904 \> 19 111 Br 0.49917965432193 0.41666666666667 0.10038239615329 79.904 \> 19 112 Br 0.99917965432193 0.41666666666667 0.10038239615329 79.904 \> 19 113 Br 0.49917965432193 0.75000000000000 0.10038239615329 79.904 \> 19 114 Br 0.99917965432193 0.75000000000000 0.10038239615329 79.904 \> 19 115 Br 0.25082034567807 0.25000000000000 0.60038239615329 79.904 \> 20 116 Br 0.75082034567807 0.25000000000000 0.60038239615329 79.904 \> 20 117 Br 0.25082034567807 0.58333333333333 0.60038239615329 79.904 \> 20 118 Br 0.75082034567807 0.58333333333333 0.60038239615329 79.904 \> 20 119 Br 0.25082034567807 0.91666666666667 0.60038239615329 79.904 \> 20 120 Br 0.75082034567807 0.91666666666667 0.60038239615329 79.904 \> 20 121 Br 0.19105847795468 0.08333333333333 0.92803075108299 79.904 \> 21 122 Br 0.69105847795468 0.08333333333333 0.92803075108299 79.904 \> 21 123 Br 0.19105847795468 0.41666666666667 0.92803075108299 79.904 \> 21 124 Br 0.69105847795468 0.41666666666667 0.92803075108299 79.904 \> 21 125 Br 0.19105847795468 0.75000000000000 0.92803075108299 79.904 \> 21 126 Br 0.69105847795468 0.75000000000000 0.92803075108299 79.904 \> 21 127 Br 0.09323313908194 0.08333333333333 0.72411793015891 79.904 \> 22 128 Br 0.59323313908194 0.08333333333333 0.72411793015891 79.904 \> 22 129 Br 0.09323313908194 0.41666666666667 0.72411793015891 79.904 \> 22 130 Br 0.59323313908194 0.41666666666667 0.72411793015891 79.904 \> 22 131 Br 0.09323313908194 0.75000000000000 0.72411793015891 79.904 \> 22 132 Br 0.59323313908194 0.75000000000000 0.72411793015891 79.904 \> 22 133 Br 0.05894152204532 0.25000000000000 0.42803075108299 79.904 \> 23 134 Br 0.55894152204532 0.25000000000000 0.42803075108299 79.904 \> 23 135 Br 0.05894152204532 0.58333333333333 0.42803075108299 79.904 \> 23 136 Br 0.55894152204532 0.58333333333333 0.42803075108299 79.904 \> 23 137 Br 0.05894152204532 0.91666666666667 0.42803075108299 79.904 \> 23 138 Br 0.55894152204532 0.91666666666667 0.42803075108299 79.904 \> 23 139 Br 0.15676686091806 0.25000000000000 0.22411793015891 79.904 \> 24 140 Br 0.65676686091806 0.25000000000000 0.22411793015891 79.904 \> 24 141 Br 0.15676686091806 0.58333333333333 0.22411793015891 79.904 \> 24 142 Br 0.65676686091806 0.58333333333333 0.22411793015891 79.904 \> 24 143 Br 0.15676686091806 0.91666666666667 0.22411793015891 79.904 \> 24 144 Br 0.65676686091806 0.91666666666667 0.22411793015891 79.904 \> 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy\_mlp\_eval\_fc2\_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.1783444 0.0000000 0.0000000 0.0000000 3.4416161 0.0000000 0.0000000 0.0000000 3.1868642 -------------------------- Born effective charges -------------------------- 1 Rb 1.1930366 0.0000000 -0.1758855 0.0000000 1.2993623 0.0000000 -0.2226459 0.0000000 1.0653312 2 Rb 1.3157523 0.0000000 0.0417033 0.0000000 1.1049123 0.0000000 0.0233140 0.0000000 1.4230688 3 Rb 1.1930366 0.0000000 0.1758855 0.0000000 1.2993623 0.0000000 0.2226459 0.0000000 1.0653312 4 Rb 1.1930366 0.0000000 0.1758855 0.0000000 1.2993623 0.0000000 0.2226459 0.0000000 1.0653312 5 Rb 1.3157523 0.0000000 0.0417033 0.0000000 1.1049123 0.0000000 0.0233140 0.0000000 1.4230688 6 Rb 1.3157523 0.0000000 -0.0417033 0.0000000 1.1049123 0.0000000 -0.0233140 0.0000000 1.4230688 7 Rb 1.3157523 0.0000000 -0.0417033 0.0000000 1.1049123 0.0000000 -0.0233140 0.0000000 1.4230688 8 Rb 1.1930366 0.0000000 -0.1758855 0.0000000 1.2993623 0.0000000 -0.2226459 0.0000000 1.0653312 9 Ag 0.9353367 0.0000000 -0.0256778 0.0000000 1.3416427 0.0000000 -0.0414633 0.0000000 0.9746668 10 Ag 0.9353367 0.0000000 0.0256778 0.0000000 1.3416427 0.0000000 0.0414633 0.0000000 0.9746668 11 Ag 0.9353367 0.0000000 -0.0256778 0.0000000 1.3416427 0.0000000 -0.0414633 0.0000000 0.9746668 12 Ag 0.9353367 0.0000000 0.0256778 0.0000000 1.3416427 0.0000000 0.0414633 0.0000000 0.9746668 13 Br -1.3431068 0.0000000 -0.1000041 0.0000000 -0.9977212 0.0000000 -0.1196282 0.0000000 -1.1495833 14 Br -1.0663509 0.0000000 -0.0188683 0.0000000 -1.0079878 0.0000000 -0.0729014 0.0000000 -1.3765139 15 Br -1.3431068 0.0000000 0.1000041 0.0000000 -0.9977212 0.0000000 0.1196282 0.0000000 -1.1495833 16 Br -1.0346680 0.0000000 -0.1171743 0.0000000 -1.7402084 0.0000000 -0.0673360 0.0000000 -0.9369696 17 Br -1.0346680 0.0000000 0.1171743 0.0000000 -1.7402084 0.0000000 0.0673360 0.0000000 -0.9369696 18 Br -1.0663509 0.0000000 0.0188683 0.0000000 -1.0079878 0.0000000 0.0729014 0.0000000 -1.3765139 19 Br -1.0346680 0.0000000 0.1171743 0.0000000 -1.7402084 0.0000000 0.0673360 0.0000000 -0.9369696 20 Br -1.0346680 0.0000000 -0.1171743 0.0000000 -1.7402084 0.0000000 -0.0673360 0.0000000 -0.9369696 21 Br -1.3431068 0.0000000 -0.1000041 0.0000000 -0.9977212 0.0000000 -0.1196282 0.0000000 -1.1495833 22 Br -1.0663509 0.0000000 0.0188683 0.0000000 -1.0079878 0.0000000 0.0729014 0.0000000 -1.3765139 23 Br -1.3431068 0.0000000 0.1000041 0.0000000 -0.9977212 0.0000000 0.1196282 0.0000000 -1.1495833 24 Br -1.0663509 0.0000000 -0.0188683 0.0000000 -1.0079878 0.0000000 -0.0729014 0.0000000 -1.3765139 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy\_mlp\_eval\_fc2\_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing \[2\] order force constants. Permutation basis: 432/432 Permutation basis: 16056/16056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected\_components. Rank of projector: 2124 Number of blocks in projector: 2124 Finding block diagonal structure in projector. Using scipy connected\_components. Number of blocks in projector (Sum rule): 6 --- Eigsh\_solver\_block: 1 / 6 --- Block\_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 238 eigenvectors found. (2) Block: 576 / 576 (2) 66 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh\_solver\_block: 2 / 6 --- Block\_size: 324 Use standard eigh solver. --- Eigsh\_solver\_block: 3 / 6 --- Block\_size: 324 Use standard eigh solver. --- Eigsh\_solver\_block: 4 / 6 --- Block\_size: 324 Use standard eigh solver. --- Eigsh\_solver\_block: 5 / 6 --- Block\_size: 288 Use standard eigh solver. --- Eigsh\_solver\_block: 6 / 6 --- Block\_size: 288 Use standard eigh solver. Tree of FC basis block matrices: - (2124, 2094), data: False \|-- (288, 288), data: True \|-- (288, 288), data: True \|-- (324, 318), data: True \|-- (324, 318), data: True \|-- (324, 318), data: True \|-- (576, 564), data: False \|-- (576, 564), data: False \|-- (576, 22), data: (576, 34) @ (34, 22) \|-- (76, 66), data: True \|-- (250, 238), data: True \|-- (250, 238), data: True ----- Solver\_atoms: 1 -- 144 / 144 Time (Solver\_compr\_matrix\_reshape): 0.009 Solver\_block: 100 / 400 - Time: 0.821 Solver\_block: 200 / 400 - Time: 0.779 Solver\_block: 300 / 400 - Time: 0.783 Solver\_block: 400 / 400 - Time: 0.771 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.372 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 16056/16056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected\_components. Rank of projector: 2124 Number of blocks in projector: 2124 Finding block diagonal structure in projector. Using scipy connected\_components. Number of blocks in projector (Sum rule): 6 --- Eigsh\_solver\_block: 1 / 6 --- Block\_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 238 eigenvectors found. (2) Block: 576 / 576 (2) 66 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh\_solver\_block: 2 / 6 --- Block\_size: 324 Use standard eigh solver. --- Eigsh\_solver\_block: 3 / 6 --- Block\_size: 324 Use standard eigh solver. --- Eigsh\_solver\_block: 4 / 6 --- Block\_size: 324 Use standard eigh solver. --- Eigsh\_solver\_block: 5 / 6 --- Block\_size: 288 Use standard eigh solver. --- Eigsh\_solver\_block: 6 / 6 --- Block\_size: 288 Use standard eigh solver. Tree of FC basis block matrices: - (2124, 2094), data: False \|-- (288, 288), data: True \|-- (288, 288), data: True \|-- (324, 318), data: True \|-- (324, 318), data: True \|-- (324, 318), data: True \|-- (576, 564), data: False \|-- (576, 564), data: False \|-- (576, 22), data: (576, 34) @ (34, 22) \|-- (76, 66), data: True \|-- (250, 238), data: True \|-- (250, 238), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) 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". -------------------------\[time 2026-01-08 17:45:46\]------------------------- \_ \_\_\_ \_ \_\_ \_\_\| \| / \_ \\ '\_ \\ / \_\` \| \| \_\_/ \| \| \| (\_\| \| \\\_\_\_\|\_\| \|\_\|\\\_\_,\_\| ---------------------------- ------ calculate fc3 ------- ---------------------------- \_ \_\_\_\_\_ \_ \_\_ \| \|\_\_ \_\_\_ \_ \_\_ \_\_\_\|\_\_\_ / \_ \_\_ \_ \_ \| '\_ \\\| '\_ \\ / \_ \\\| '\_ \\ / \_ \\ \|\_ \\\| '\_ \\\| \| \| \| \| \|\_) \| \| \| \| (\_) \| \| \| \| (\_) \|\_\_) \| \|\_) \| \|\_\| \| \| .\_\_/\|\_\| \|\_\|\\\_\_\_/\|\_\| \|\_\|\\\_\_\_/\_\_\_\_/\| .\_\_/ \\\_\_, \| \|\_\| \|\_\| \|\_\_\_/ 3.23.0 -------------------------\[time 2026-01-08 17:45:46\]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py\_mlp\_eval\_fc3\_disp.yaml.xz". Supercell (dim): \[2 3 1\] Primitive matrix: \[1. 0. 0.\] \[0. 1. 0.\] \[0. 0. 1.\] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.534659380000001 0.000000000000000 0.000000000000000 b 0.000000000000000 4.599796700000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.541779930000001 Atomic positions (fractional): 1 Rb 0.42198616784338 0.75000000000000 0.78743433641385 85.468 2 Rb 0.75033691932025 0.75000000000000 0.45836660613919 85.468 3 Rb 0.92198616784339 0.75000000000000 0.71256566358615 85.468 4 Rb 0.07801383215662 0.25000000000000 0.28743433641386 85.468 5 Rb 0.24966308067975 0.25000000000000 0.54163339386081 85.468 6 Rb 0.25033691932025 0.75000000000000 0.04163339386081 85.468 7 Rb 0.74966308067975 0.25000000000000 0.95836660613919 85.468 8 Rb 0.57801383215661 0.25000000000000 0.21256566358615 85.468 9 Ag 0.63174532140576 0.25000000000000 0.63485978423671 107.868 10 Ag 0.86825467859424 0.75000000000000 0.13485978423671 107.868 11 Ag 0.36825467859424 0.75000000000000 0.36514021576329 107.868 12 Ag 0.13174532140576 0.25000000000000 0.86514021576329 107.868 13 Br 0.61788304409064 0.75000000000000 0.07196924891701 79.904 14 Br 0.68646627816388 0.25000000000000 0.77588206984109 79.904 15 Br 0.88211695590936 0.25000000000000 0.57196924891701 79.904 16 Br 0.49835930864385 0.25000000000000 0.39961760384671 79.904 17 Br 0.00164069135615 0.75000000000000 0.89961760384671 79.904 18 Br 0.81353372183612 0.75000000000000 0.27588206984109 79.904 19 Br 0.99835930864385 0.25000000000000 0.10038239615329 79.904 20 Br 0.50164069135615 0.75000000000000 0.60038239615329 79.904 21 Br 0.38211695590936 0.25000000000000 0.92803075108299 79.904 22 Br 0.18646627816388 0.25000000000000 0.72411793015891 79.904 23 Br 0.11788304409064 0.75000000000000 0.42803075108299 79.904 24 Br 0.31353372183612 0.75000000000000 0.22411793015891 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.069318760000002 0.000000000000000 0.000000000000000 b 0.000000000000000 13.799390100000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.541779930000001 Atomic positions (fractional): 1 Rb 0.21099308392169 0.25000000000000 0.78743433641385 85.468 \> 1 2 Rb 0.71099308392169 0.25000000000000 0.78743433641385 85.468 \> 1 3 Rb 0.21099308392169 0.58333333333333 0.78743433641385 85.468 \> 1 4 Rb 0.71099308392169 0.58333333333333 0.78743433641385 85.468 \> 1 5 Rb 0.21099308392169 0.91666666666667 0.78743433641385 85.468 \> 1 6 Rb 0.71099308392169 0.91666666666667 0.78743433641385 85.468 \> 1 7 Rb 0.37516845966012 0.25000000000000 0.45836660613919 85.468 \> 7 8 Rb 0.87516845966012 0.25000000000000 0.45836660613919 85.468 \> 7 9 Rb 0.37516845966012 0.58333333333333 0.45836660613919 85.468 \> 7 10 Rb 0.87516845966012 0.58333333333333 0.45836660613919 85.468 \> 7 11 Rb 0.37516845966012 0.91666666666667 0.45836660613919 85.468 \> 7 12 Rb 0.87516845966012 0.91666666666667 0.45836660613919 85.468 \> 7 13 Rb 0.46099308392169 0.25000000000000 0.71256566358615 85.468 \> 13 14 Rb 0.96099308392169 0.25000000000000 0.71256566358615 85.468 \> 13 15 Rb 0.46099308392169 0.58333333333333 0.71256566358615 85.468 \> 13 16 Rb 0.96099308392169 0.58333333333333 0.71256566358615 85.468 \> 13 17 Rb 0.46099308392169 0.91666666666667 0.71256566358615 85.468 \> 13 18 Rb 0.96099308392169 0.91666666666667 0.71256566358615 85.468 \> 13 19 Rb 0.03900691607831 0.08333333333333 0.28743433641386 85.468 \> 19 20 Rb 0.53900691607831 0.08333333333333 0.28743433641386 85.468 \> 19 21 Rb 0.03900691607831 0.41666666666667 0.28743433641386 85.468 \> 19 22 Rb 0.53900691607831 0.41666666666667 0.28743433641386 85.468 \> 19 23 Rb 0.03900691607831 0.75000000000000 0.28743433641386 85.468 \> 19 24 Rb 0.53900691607831 0.75000000000000 0.28743433641386 85.468 \> 19 25 Rb 0.12483154033988 0.08333333333333 0.54163339386081 85.468 \> 25 26 Rb 0.62483154033988 0.08333333333333 0.54163339386081 85.468 \> 25 27 Rb 0.12483154033988 0.41666666666667 0.54163339386081 85.468 \> 25 28 Rb 0.62483154033988 0.41666666666667 0.54163339386081 85.468 \> 25 29 Rb 0.12483154033988 0.75000000000000 0.54163339386081 85.468 \> 25 30 Rb 0.62483154033988 0.75000000000000 0.54163339386081 85.468 \> 25 31 Rb 0.12516845966012 0.25000000000000 0.04163339386081 85.468 \> 31 32 Rb 0.62516845966012 0.25000000000000 0.04163339386081 85.468 \> 31 33 Rb 0.12516845966012 0.58333333333333 0.04163339386081 85.468 \> 31 34 Rb 0.62516845966012 0.58333333333333 0.04163339386081 85.468 \> 31 35 Rb 0.12516845966012 0.91666666666667 0.04163339386081 85.468 \> 31 36 Rb 0.62516845966012 0.91666666666667 0.04163339386081 85.468 \> 31 37 Rb 0.37483154033988 0.08333333333333 0.95836660613919 85.468 \> 37 38 Rb 0.87483154033988 0.08333333333333 0.95836660613919 85.468 \> 37 39 Rb 0.37483154033988 0.41666666666667 0.95836660613919 85.468 \> 37 40 Rb 0.87483154033988 0.41666666666667 0.95836660613919 85.468 \> 37 41 Rb 0.37483154033988 0.75000000000000 0.95836660613919 85.468 \> 37 42 Rb 0.87483154033988 0.75000000000000 0.95836660613919 85.468 \> 37 43 Rb 0.28900691607831 0.08333333333333 0.21256566358615 85.468 \> 43 44 Rb 0.78900691607831 0.08333333333333 0.21256566358615 85.468 \> 43 45 Rb 0.28900691607831 0.41666666666667 0.21256566358615 85.468 \> 43 46 Rb 0.78900691607831 0.41666666666667 0.21256566358615 85.468 \> 43 47 Rb 0.28900691607831 0.75000000000000 0.21256566358615 85.468 \> 43 48 Rb 0.78900691607831 0.75000000000000 0.21256566358615 85.468 \> 43 49 Ag 0.31587266070288 0.08333333333333 0.63485978423671 107.868 \> 49 50 Ag 0.81587266070288 0.08333333333333 0.63485978423671 107.868 \> 49 51 Ag 0.31587266070288 0.41666666666667 0.63485978423671 107.868 \> 49 52 Ag 0.81587266070288 0.41666666666667 0.63485978423671 107.868 \> 49 53 Ag 0.31587266070288 0.75000000000000 0.63485978423671 107.868 \> 49 54 Ag 0.81587266070288 0.75000000000000 0.63485978423671 107.868 \> 49 55 Ag 0.43412733929712 0.25000000000000 0.13485978423671 107.868 \> 55 56 Ag 0.93412733929712 0.25000000000000 0.13485978423671 107.868 \> 55 57 Ag 0.43412733929712 0.58333333333333 0.13485978423671 107.868 \> 55 58 Ag 0.93412733929712 0.58333333333333 0.13485978423671 107.868 \> 55 59 Ag 0.43412733929712 0.91666666666667 0.13485978423671 107.868 \> 55 60 Ag 0.93412733929712 0.91666666666667 0.13485978423671 107.868 \> 55 61 Ag 0.18412733929712 0.25000000000000 0.36514021576329 107.868 \> 61 62 Ag 0.68412733929712 0.25000000000000 0.36514021576329 107.868 \> 61 63 Ag 0.18412733929712 0.58333333333333 0.36514021576329 107.868 \> 61 64 Ag 0.68412733929712 0.58333333333333 0.36514021576329 107.868 \> 61 65 Ag 0.18412733929712 0.91666666666667 0.36514021576329 107.868 \> 61 66 Ag 0.68412733929712 0.91666666666667 0.36514021576329 107.868 \> 61 67 Ag 0.06587266070288 0.08333333333333 0.86514021576329 107.868 \> 67 68 Ag 0.56587266070288 0.08333333333333 0.86514021576329 107.868 \> 67 69 Ag 0.06587266070288 0.41666666666667 0.86514021576329 107.868 \> 67 70 Ag 0.56587266070288 0.41666666666667 0.86514021576329 107.868 \> 67 71 Ag 0.06587266070288 0.75000000000000 0.86514021576329 107.868 \> 67 72 Ag 0.56587266070288 0.75000000000000 0.86514021576329 107.868 \> 67 73 Br 0.30894152204532 0.25000000000000 0.07196924891701 79.904 \> 73 74 Br 0.80894152204532 0.25000000000000 0.07196924891701 79.904 \> 73 75 Br 0.30894152204532 0.58333333333333 0.07196924891701 79.904 \> 73 76 Br 0.80894152204532 0.58333333333333 0.07196924891701 79.904 \> 73 77 Br 0.30894152204532 0.91666666666667 0.07196924891701 79.904 \> 73 78 Br 0.80894152204532 0.91666666666667 0.07196924891701 79.904 \> 73 79 Br 0.34323313908194 0.08333333333333 0.77588206984109 79.904 \> 79 80 Br 0.84323313908194 0.08333333333333 0.77588206984109 79.904 \> 79 81 Br 0.34323313908194 0.41666666666667 0.77588206984109 79.904 \> 79 82 Br 0.84323313908194 0.41666666666667 0.77588206984109 79.904 \> 79 83 Br 0.34323313908194 0.75000000000000 0.77588206984109 79.904 \> 79 84 Br 0.84323313908194 0.75000000000000 0.77588206984109 79.904 \> 79 85 Br 0.44105847795468 0.08333333333333 0.57196924891701 79.904 \> 85 86 Br 0.94105847795468 0.08333333333333 0.57196924891701 79.904 \> 85 87 Br 0.44105847795468 0.41666666666667 0.57196924891701 79.904 \> 85 88 Br 0.94105847795468 0.41666666666667 0.57196924891701 79.904 \> 85 89 Br 0.44105847795468 0.75000000000000 0.57196924891701 79.904 \> 85 90 Br 0.94105847795468 0.75000000000000 0.57196924891701 79.904 \> 85 91 Br 0.24917965432193 0.08333333333333 0.39961760384671 79.904 \> 91 92 Br 0.74917965432193 0.08333333333333 0.39961760384671 79.904 \> 91 93 Br 0.24917965432193 0.41666666666667 0.39961760384671 79.904 \> 91 94 Br 0.74917965432193 0.41666666666667 0.39961760384671 79.904 \> 91 95 Br 0.24917965432193 0.75000000000000 0.39961760384671 79.904 \> 91 96 Br 0.74917965432193 0.75000000000000 0.39961760384671 79.904 \> 91 97 Br 0.00082034567807 0.25000000000000 0.89961760384671 79.904 \> 97 98 Br 0.50082034567807 0.25000000000000 0.89961760384671 79.904 \> 97 99 Br 0.00082034567807 0.58333333333333 0.89961760384671 79.904 \> 97 100 Br 0.50082034567807 0.58333333333333 0.89961760384671 79.904 \> 97 101 Br 0.00082034567807 0.91666666666667 0.89961760384671 79.904 \> 97 102 Br 0.50082034567807 0.91666666666667 0.89961760384671 79.904 \> 97 103 Br 0.40676686091806 0.25000000000000 0.27588206984109 79.904 \> 103 104 Br 0.90676686091806 0.25000000000000 0.27588206984109 79.904 \> 103 105 Br 0.40676686091806 0.58333333333333 0.27588206984109 79.904 \> 103 106 Br 0.90676686091806 0.58333333333333 0.27588206984109 79.904 \> 103 107 Br 0.40676686091806 0.91666666666667 0.27588206984109 79.904 \> 103 108 Br 0.90676686091806 0.91666666666667 0.27588206984109 79.904 \> 103 109 Br 0.49917965432193 0.08333333333333 0.10038239615329 79.904 \> 109 110 Br 0.99917965432193 0.08333333333333 0.10038239615329 79.904 \> 109 111 Br 0.49917965432193 0.41666666666667 0.10038239615329 79.904 \> 109 112 Br 0.99917965432193 0.41666666666667 0.10038239615329 79.904 \> 109 113 Br 0.49917965432193 0.75000000000000 0.10038239615329 79.904 \> 109 114 Br 0.99917965432193 0.75000000000000 0.10038239615329 79.904 \> 109 115 Br 0.25082034567807 0.25000000000000 0.60038239615329 79.904 \> 115 116 Br 0.75082034567807 0.25000000000000 0.60038239615329 79.904 \> 115 117 Br 0.25082034567807 0.58333333333333 0.60038239615329 79.904 \> 115 118 Br 0.75082034567807 0.58333333333333 0.60038239615329 79.904 \> 115 119 Br 0.25082034567807 0.91666666666667 0.60038239615329 79.904 \> 115 120 Br 0.75082034567807 0.91666666666667 0.60038239615329 79.904 \> 115 121 Br 0.19105847795468 0.08333333333333 0.92803075108299 79.904 \> 121 122 Br 0.69105847795468 0.08333333333333 0.92803075108299 79.904 \> 121 123 Br 0.19105847795468 0.41666666666667 0.92803075108299 79.904 \> 121 124 Br 0.69105847795468 0.41666666666667 0.92803075108299 79.904 \> 121 125 Br 0.19105847795468 0.75000000000000 0.92803075108299 79.904 \> 121 126 Br 0.69105847795468 0.75000000000000 0.92803075108299 79.904 \> 121 127 Br 0.09323313908194 0.08333333333333 0.72411793015891 79.904 \> 127 128 Br 0.59323313908194 0.08333333333333 0.72411793015891 79.904 \> 127 129 Br 0.09323313908194 0.41666666666667 0.72411793015891 79.904 \> 127 130 Br 0.59323313908194 0.41666666666667 0.72411793015891 79.904 \> 127 131 Br 0.09323313908194 0.75000000000000 0.72411793015891 79.904 \> 127 132 Br 0.59323313908194 0.75000000000000 0.72411793015891 79.904 \> 127 133 Br 0.05894152204532 0.25000000000000 0.42803075108299 79.904 \> 133 134 Br 0.55894152204532 0.25000000000000 0.42803075108299 79.904 \> 133 135 Br 0.05894152204532 0.58333333333333 0.42803075108299 79.904 \> 133 136 Br 0.55894152204532 0.58333333333333 0.42803075108299 79.904 \> 133 137 Br 0.05894152204532 0.91666666666667 0.42803075108299 79.904 \> 133 138 Br 0.55894152204532 0.91666666666667 0.42803075108299 79.904 \> 133 139 Br 0.15676686091806 0.25000000000000 0.22411793015891 79.904 \> 139 140 Br 0.65676686091806 0.25000000000000 0.22411793015891 79.904 \> 139 141 Br 0.15676686091806 0.58333333333333 0.22411793015891 79.904 \> 139 142 Br 0.65676686091806 0.58333333333333 0.22411793015891 79.904 \> 139 143 Br 0.15676686091806 0.91666666666667 0.22411793015891 79.904 \> 139 144 Br 0.65676686091806 0.91666666666667 0.22411793015891 79.904 \> 139 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py\_mlp\_eval\_fc3\_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.1783444 0.0000000 0.0000000 0.0000000 3.4416161 0.0000000 0.0000000 0.0000000 3.1868642 -------------------------- Born effective charges -------------------------- 1 Rb 1.1930366 0.0000000 -0.1758855 0.0000000 1.2993623 0.0000000 -0.2226459 0.0000000 1.0653312 2 Rb 1.3157523 0.0000000 0.0417033 0.0000000 1.1049123 0.0000000 0.0233140 0.0000000 1.4230688 3 Rb 1.1930366 0.0000000 0.1758855 0.0000000 1.2993623 0.0000000 0.2226459 0.0000000 1.0653312 4 Rb 1.1930366 0.0000000 0.1758855 0.0000000 1.2993623 0.0000000 0.2226459 0.0000000 1.0653312 5 Rb 1.3157523 0.0000000 0.0417033 0.0000000 1.1049123 0.0000000 0.0233140 0.0000000 1.4230688 6 Rb 1.3157523 0.0000000 -0.0417033 0.0000000 1.1049123 0.0000000 -0.0233140 0.0000000 1.4230688 7 Rb 1.3157523 0.0000000 -0.0417033 0.0000000 1.1049123 0.0000000 -0.0233140 0.0000000 1.4230688 8 Rb 1.1930366 0.0000000 -0.1758855 0.0000000 1.2993623 0.0000000 -0.2226459 0.0000000 1.0653312 9 Ag 0.9353367 0.0000000 -0.0256778 0.0000000 1.3416427 0.0000000 -0.0414633 0.0000000 0.9746668 10 Ag 0.9353367 0.0000000 0.0256778 0.0000000 1.3416427 0.0000000 0.0414633 0.0000000 0.9746668 11 Ag 0.9353367 0.0000000 -0.0256778 0.0000000 1.3416427 0.0000000 -0.0414633 0.0000000 0.9746668 12 Ag 0.9353367 0.0000000 0.0256778 0.0000000 1.3416427 0.0000000 0.0414633 0.0000000 0.9746668 13 Br -1.3431068 0.0000000 -0.1000041 0.0000000 -0.9977212 0.0000000 -0.1196282 0.0000000 -1.1495833 14 Br -1.0663509 0.0000000 -0.0188683 0.0000000 -1.0079878 0.0000000 -0.0729014 0.0000000 -1.3765139 15 Br -1.3431068 0.0000000 0.1000041 0.0000000 -0.9977212 0.0000000 0.1196282 0.0000000 -1.1495833 16 Br -1.0346680 0.0000000 -0.1171743 0.0000000 -1.7402084 0.0000000 -0.0673360 0.0000000 -0.9369696 17 Br -1.0346680 0.0000000 0.1171743 0.0000000 -1.7402084 0.0000000 0.0673360 0.0000000 -0.9369696 18 Br -1.0663509 0.0000000 0.0188683 0.0000000 -1.0079878 0.0000000 0.0729014 0.0000000 -1.3765139 19 Br -1.0346680 0.0000000 0.1171743 0.0000000 -1.7402084 0.0000000 0.0673360 0.0000000 -0.9369696 20 Br -1.0346680 0.0000000 -0.1171743 0.0000000 -1.7402084 0.0000000 -0.0673360 0.0000000 -0.9369696 21 Br -1.3431068 0.0000000 -0.1000041 0.0000000 -0.9977212 0.0000000 -0.1196282 0.0000000 -1.1495833 22 Br -1.0663509 0.0000000 0.0188683 0.0000000 -1.0079878 0.0000000 0.0729014 0.0000000 -1.3765139 23 Br -1.3431068 0.0000000 0.1000041 0.0000000 -0.9977212 0.0000000 0.1196282 0.0000000 -1.1495833 24 Br -1.0663509 0.0000000 -0.0188683 0.0000000 -1.0079878 0.0000000 -0.0729014 0.0000000 -1.3765139 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES\_FC3.xz". Displacement dataset for fc3 was read from "phono3py\_mlp\_eval\_fc3\_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3\[ 1, x, x \] using numpy.linalg.pinv. Displacements (in Angstrom): \[ 0.0100 0.0000 0.0000\] \[-0.0100 0.0000 0.0000\] \[ 0.0000 0.0100 0.0000\] \[ 0.0000 -0.0100 0.0000\] \[ 0.0000 0.0000 0.0100\] \[ 0.0000 0.0000 -0.0100\] Computing fc3\[ 7, x, x \] using numpy.linalg.pinv. Displacements (in Angstrom): \[ 0.0100 0.0000 0.0000\] \[-0.0100 0.0000 0.0000\] \[ 0.0000 0.0100 0.0000\] \[ 0.0000 -0.0100 0.0000\] \[ 0.0000 0.0000 0.0100\] \[ 0.0000 0.0000 -0.0100\] Computing fc3\[ 49, x, x \] using numpy.linalg.pinv. Displacements (in Angstrom): \[ 0.0100 0.0000 0.0000\] \[-0.0100 0.0000 0.0000\] \[ 0.0000 0.0100 0.0000\] \[ 0.0000 -0.0100 0.0000\] \[ 0.0000 0.0000 0.0100\] \[ 0.0000 0.0000 -0.0100\] Computing fc3\[ 73, x, x \] using numpy.linalg.pinv. Displacements (in Angstrom): \[ 0.0100 0.0000 0.0000\] \[-0.0100 0.0000 0.0000\] \[ 0.0000 0.0100 0.0000\] \[ 0.0000 -0.0100 0.0000\] \[ 0.0000 0.0000 0.0100\] \[ 0.0000 0.0000 -0.0100\] Computing fc3\[ 79, x, x \] using numpy.linalg.pinv. Displacements (in Angstrom): \[ 0.0100 0.0000 0.0000\] \[-0.0100 0.0000 0.0000\] \[ 0.0000 0.0100 0.0000\] \[ 0.0000 -0.0100 0.0000\] \[ 0.0000 0.0000 0.0100\] \[ 0.0000 0.0000 -0.0100\] Computing fc3\[ 91, x, x \] using numpy.linalg.pinv. Displacements (in Angstrom): \[ 0.0100 0.0000 0.0000\] \[-0.0100 0.0000 0.0000\] \[ 0.0000 0.0100 0.0000\] \[ 0.0000 -0.0100 0.0000\] \[ 0.0000 0.0000 0.0100\] \[ 0.0000 0.0000 -0.0100\] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yxy) -0.00000000 (yxy) -0.00000000 (yyx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xz) 0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------\[time 2026-01-08 17:46:18\]------------------------- \_ \_\_\_ \_ \_\_ \_\_\| \| / \_ \\ '\_ \\ / \_\` \| \| \_\_/ \| \| \| (\_\| \| \\\_\_\_\|\_\| \|\_\|\\\_\_,\_\| ---------------------------- ------ calculate LTC ------- ---------------------------- \_ \_\_\_\_\_ \_ \_\_ \| \|\_\_ \_\_\_ \_ \_\_ \_\_\_\|\_\_\_ / \_ \_\_ \_ \_ \| '\_ \\\| '\_ \\ / \_ \\\| '\_ \\ / \_ \\ \|\_ \\\| '\_ \\\| \| \| \| \| \|\_) \| \| \| \| (\_) \| \| \| \| (\_) \|\_\_) \| \|\_) \| \|\_\| \| \| .\_\_/\|\_\| \|\_\|\\\_\_\_/\|\_\| \|\_\|\\\_\_\_/\_\_\_\_/\| .\_\_/ \\\_\_, \| \|\_\| \|\_\| \|\_\_\_/ 3.23.0 -------------------------\[time 2026-01-08 17:46:18\]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): \[2 3 1\] Primitive matrix: \[1. 0. 0.\] \[0. 1. 0.\] \[0. 0. 1.\] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.534659380000001 0.000000000000000 0.000000000000000 b 0.000000000000000 4.599796700000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.541779930000001 Atomic positions (fractional): 1 Rb 0.42198616784338 0.75000000000000 0.78743433641385 85.468 2 Rb 0.75033691932025 0.75000000000000 0.45836660613919 85.468 3 Rb 0.92198616784339 0.75000000000000 0.71256566358615 85.468 4 Rb 0.07801383215662 0.25000000000000 0.28743433641386 85.468 5 Rb 0.24966308067975 0.25000000000000 0.54163339386081 85.468 6 Rb 0.25033691932025 0.75000000000000 0.04163339386081 85.468 7 Rb 0.74966308067975 0.25000000000000 0.95836660613919 85.468 8 Rb 0.57801383215661 0.25000000000000 0.21256566358615 85.468 9 Ag 0.63174532140576 0.25000000000000 0.63485978423671 107.868 10 Ag 0.86825467859424 0.75000000000000 0.13485978423671 107.868 11 Ag 0.36825467859424 0.75000000000000 0.36514021576329 107.868 12 Ag 0.13174532140576 0.25000000000000 0.86514021576329 107.868 13 Br 0.61788304409064 0.75000000000000 0.07196924891701 79.904 14 Br 0.68646627816388 0.25000000000000 0.77588206984109 79.904 15 Br 0.88211695590936 0.25000000000000 0.57196924891701 79.904 16 Br 0.49835930864385 0.25000000000000 0.39961760384671 79.904 17 Br 0.00164069135615 0.75000000000000 0.89961760384671 79.904 18 Br 0.81353372183612 0.75000000000000 0.27588206984109 79.904 19 Br 0.99835930864385 0.25000000000000 0.10038239615329 79.904 20 Br 0.50164069135615 0.75000000000000 0.60038239615329 79.904 21 Br 0.38211695590936 0.25000000000000 0.92803075108299 79.904 22 Br 0.18646627816388 0.25000000000000 0.72411793015891 79.904 23 Br 0.11788304409064 0.75000000000000 0.42803075108299 79.904 24 Br 0.31353372183612 0.75000000000000 0.22411793015891 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.069318760000002 0.000000000000000 0.000000000000000 b 0.000000000000000 13.799390100000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.541779930000001 Atomic positions (fractional): 1 Rb 0.21099308392169 0.25000000000000 0.78743433641385 85.468 \> 1 2 Rb 0.71099308392169 0.25000000000000 0.78743433641385 85.468 \> 1 3 Rb 0.21099308392169 0.58333333333333 0.78743433641385 85.468 \> 1 4 Rb 0.71099308392169 0.58333333333333 0.78743433641385 85.468 \> 1 5 Rb 0.21099308392169 0.91666666666667 0.78743433641385 85.468 \> 1 6 Rb 0.71099308392169 0.91666666666667 0.78743433641385 85.468 \> 1 7 Rb 0.37516845966012 0.25000000000000 0.45836660613919 85.468 \> 7 8 Rb 0.87516845966012 0.25000000000000 0.45836660613919 85.468 \> 7 9 Rb 0.37516845966012 0.58333333333333 0.45836660613919 85.468 \> 7 10 Rb 0.87516845966012 0.58333333333333 0.45836660613919 85.468 \> 7 11 Rb 0.37516845966012 0.91666666666667 0.45836660613919 85.468 \> 7 12 Rb 0.87516845966012 0.91666666666667 0.45836660613919 85.468 \> 7 13 Rb 0.46099308392169 0.25000000000000 0.71256566358615 85.468 \> 13 14 Rb 0.96099308392169 0.25000000000000 0.71256566358615 85.468 \> 13 15 Rb 0.46099308392169 0.58333333333333 0.71256566358615 85.468 \> 13 16 Rb 0.96099308392169 0.58333333333333 0.71256566358615 85.468 \> 13 17 Rb 0.46099308392169 0.91666666666667 0.71256566358615 85.468 \> 13 18 Rb 0.96099308392169 0.91666666666667 0.71256566358615 85.468 \> 13 19 Rb 0.03900691607831 0.08333333333333 0.28743433641386 85.468 \> 19 20 Rb 0.53900691607831 0.08333333333333 0.28743433641386 85.468 \> 19 21 Rb 0.03900691607831 0.41666666666667 0.28743433641386 85.468 \> 19 22 Rb 0.53900691607831 0.41666666666667 0.28743433641386 85.468 \> 19 23 Rb 0.03900691607831 0.75000000000000 0.28743433641386 85.468 \> 19 24 Rb 0.53900691607831 0.75000000000000 0.28743433641386 85.468 \> 19 25 Rb 0.12483154033988 0.08333333333333 0.54163339386081 85.468 \> 25 26 Rb 0.62483154033988 0.08333333333333 0.54163339386081 85.468 \> 25 27 Rb 0.12483154033988 0.41666666666667 0.54163339386081 85.468 \> 25 28 Rb 0.62483154033988 0.41666666666667 0.54163339386081 85.468 \> 25 29 Rb 0.12483154033988 0.75000000000000 0.54163339386081 85.468 \> 25 30 Rb 0.62483154033988 0.75000000000000 0.54163339386081 85.468 \> 25 31 Rb 0.12516845966012 0.25000000000000 0.04163339386081 85.468 \> 31 32 Rb 0.62516845966012 0.25000000000000 0.04163339386081 85.468 \> 31 33 Rb 0.12516845966012 0.58333333333333 0.04163339386081 85.468 \> 31 34 Rb 0.62516845966012 0.58333333333333 0.04163339386081 85.468 \> 31 35 Rb 0.12516845966012 0.91666666666667 0.04163339386081 85.468 \> 31 36 Rb 0.62516845966012 0.91666666666667 0.04163339386081 85.468 \> 31 37 Rb 0.37483154033988 0.08333333333333 0.95836660613919 85.468 \> 37 38 Rb 0.87483154033988 0.08333333333333 0.95836660613919 85.468 \> 37 39 Rb 0.37483154033988 0.41666666666667 0.95836660613919 85.468 \> 37 40 Rb 0.87483154033988 0.41666666666667 0.95836660613919 85.468 \> 37 41 Rb 0.37483154033988 0.75000000000000 0.95836660613919 85.468 \> 37 42 Rb 0.87483154033988 0.75000000000000 0.95836660613919 85.468 \> 37 43 Rb 0.28900691607831 0.08333333333333 0.21256566358615 85.468 \> 43 44 Rb 0.78900691607831 0.08333333333333 0.21256566358615 85.468 \> 43 45 Rb 0.28900691607831 0.41666666666667 0.21256566358615 85.468 \> 43 46 Rb 0.78900691607831 0.41666666666667 0.21256566358615 85.468 \> 43 47 Rb 0.28900691607831 0.75000000000000 0.21256566358615 85.468 \> 43 48 Rb 0.78900691607831 0.75000000000000 0.21256566358615 85.468 \> 43 49 Ag 0.31587266070288 0.08333333333333 0.63485978423671 107.868 \> 49 50 Ag 0.81587266070288 0.08333333333333 0.63485978423671 107.868 \> 49 51 Ag 0.31587266070288 0.41666666666667 0.63485978423671 107.868 \> 49 52 Ag 0.81587266070288 0.41666666666667 0.63485978423671 107.868 \> 49 53 Ag 0.31587266070288 0.75000000000000 0.63485978423671 107.868 \> 49 54 Ag 0.81587266070288 0.75000000000000 0.63485978423671 107.868 \> 49 55 Ag 0.43412733929712 0.25000000000000 0.13485978423671 107.868 \> 55 56 Ag 0.93412733929712 0.25000000000000 0.13485978423671 107.868 \> 55 57 Ag 0.43412733929712 0.58333333333333 0.13485978423671 107.868 \> 55 58 Ag 0.93412733929712 0.58333333333333 0.13485978423671 107.868 \> 55 59 Ag 0.43412733929712 0.91666666666667 0.13485978423671 107.868 \> 55 60 Ag 0.93412733929712 0.91666666666667 0.13485978423671 107.868 \> 55 61 Ag 0.18412733929712 0.25000000000000 0.36514021576329 107.868 \> 61 62 Ag 0.68412733929712 0.25000000000000 0.36514021576329 107.868 \> 61 63 Ag 0.18412733929712 0.58333333333333 0.36514021576329 107.868 \> 61 64 Ag 0.68412733929712 0.58333333333333 0.36514021576329 107.868 \> 61 65 Ag 0.18412733929712 0.91666666666667 0.36514021576329 107.868 \> 61 66 Ag 0.68412733929712 0.91666666666667 0.36514021576329 107.868 \> 61 67 Ag 0.06587266070288 0.08333333333333 0.86514021576329 107.868 \> 67 68 Ag 0.56587266070288 0.08333333333333 0.86514021576329 107.868 \> 67 69 Ag 0.06587266070288 0.41666666666667 0.86514021576329 107.868 \> 67 70 Ag 0.56587266070288 0.41666666666667 0.86514021576329 107.868 \> 67 71 Ag 0.06587266070288 0.75000000000000 0.86514021576329 107.868 \> 67 72 Ag 0.56587266070288 0.75000000000000 0.86514021576329 107.868 \> 67 73 Br 0.30894152204532 0.25000000000000 0.07196924891701 79.904 \> 73 74 Br 0.80894152204532 0.25000000000000 0.07196924891701 79.904 \> 73 75 Br 0.30894152204532 0.58333333333333 0.07196924891701 79.904 \> 73 76 Br 0.80894152204532 0.58333333333333 0.07196924891701 79.904 \> 73 77 Br 0.30894152204532 0.91666666666667 0.07196924891701 79.904 \> 73 78 Br 0.80894152204532 0.91666666666667 0.07196924891701 79.904 \> 73 79 Br 0.34323313908194 0.08333333333333 0.77588206984109 79.904 \> 79 80 Br 0.84323313908194 0.08333333333333 0.77588206984109 79.904 \> 79 81 Br 0.34323313908194 0.41666666666667 0.77588206984109 79.904 \> 79 82 Br 0.84323313908194 0.41666666666667 0.77588206984109 79.904 \> 79 83 Br 0.34323313908194 0.75000000000000 0.77588206984109 79.904 \> 79 84 Br 0.84323313908194 0.75000000000000 0.77588206984109 79.904 \> 79 85 Br 0.44105847795468 0.08333333333333 0.57196924891701 79.904 \> 85 86 Br 0.94105847795468 0.08333333333333 0.57196924891701 79.904 \> 85 87 Br 0.44105847795468 0.41666666666667 0.57196924891701 79.904 \> 85 88 Br 0.94105847795468 0.41666666666667 0.57196924891701 79.904 \> 85 89 Br 0.44105847795468 0.75000000000000 0.57196924891701 79.904 \> 85 90 Br 0.94105847795468 0.75000000000000 0.57196924891701 79.904 \> 85 91 Br 0.24917965432193 0.08333333333333 0.39961760384671 79.904 \> 91 92 Br 0.74917965432193 0.08333333333333 0.39961760384671 79.904 \> 91 93 Br 0.24917965432193 0.41666666666667 0.39961760384671 79.904 \> 91 94 Br 0.74917965432193 0.41666666666667 0.39961760384671 79.904 \> 91 95 Br 0.24917965432193 0.75000000000000 0.39961760384671 79.904 \> 91 96 Br 0.74917965432193 0.75000000000000 0.39961760384671 79.904 \> 91 97 Br 0.00082034567807 0.25000000000000 0.89961760384671 79.904 \> 97 98 Br 0.50082034567807 0.25000000000000 0.89961760384671 79.904 \> 97 99 Br 0.00082034567807 0.58333333333333 0.89961760384671 79.904 \> 97 100 Br 0.50082034567807 0.58333333333333 0.89961760384671 79.904 \> 97 101 Br 0.00082034567807 0.91666666666667 0.89961760384671 79.904 \> 97 102 Br 0.50082034567807 0.91666666666667 0.89961760384671 79.904 \> 97 103 Br 0.40676686091806 0.25000000000000 0.27588206984109 79.904 \> 103 104 Br 0.90676686091806 0.25000000000000 0.27588206984109 79.904 \> 103 105 Br 0.40676686091806 0.58333333333333 0.27588206984109 79.904 \> 103 106 Br 0.90676686091806 0.58333333333333 0.27588206984109 79.904 \> 103 107 Br 0.40676686091806 0.91666666666667 0.27588206984109 79.904 \> 103 108 Br 0.90676686091806 0.91666666666667 0.27588206984109 79.904 \> 103 109 Br 0.49917965432193 0.08333333333333 0.10038239615329 79.904 \> 109 110 Br 0.99917965432193 0.08333333333333 0.10038239615329 79.904 \> 109 111 Br 0.49917965432193 0.41666666666667 0.10038239615329 79.904 \> 109 112 Br 0.99917965432193 0.41666666666667 0.10038239615329 79.904 \> 109 113 Br 0.49917965432193 0.75000000000000 0.10038239615329 79.904 \> 109 114 Br 0.99917965432193 0.75000000000000 0.10038239615329 79.904 \> 109 115 Br 0.25082034567807 0.25000000000000 0.60038239615329 79.904 \> 115 116 Br 0.75082034567807 0.25000000000000 0.60038239615329 79.904 \> 115 117 Br 0.25082034567807 0.58333333333333 0.60038239615329 79.904 \> 115 118 Br 0.75082034567807 0.58333333333333 0.60038239615329 79.904 \> 115 119 Br 0.25082034567807 0.91666666666667 0.60038239615329 79.904 \> 115 120 Br 0.75082034567807 0.91666666666667 0.60038239615329 79.904 \> 115 121 Br 0.19105847795468 0.08333333333333 0.92803075108299 79.904 \> 121 122 Br 0.69105847795468 0.08333333333333 0.92803075108299 79.904 \> 121 123 Br 0.19105847795468 0.41666666666667 0.92803075108299 79.904 \> 121 124 Br 0.69105847795468 0.41666666666667 0.92803075108299 79.904 \> 121 125 Br 0.19105847795468 0.75000000000000 0.92803075108299 79.904 \> 121 126 Br 0.69105847795468 0.75000000000000 0.92803075108299 79.904 \> 121 127 Br 0.09323313908194 0.08333333333333 0.72411793015891 79.904 \> 127 128 Br 0.59323313908194 0.08333333333333 0.72411793015891 79.904 \> 127 129 Br 0.09323313908194 0.41666666666667 0.72411793015891 79.904 \> 127 130 Br 0.59323313908194 0.41666666666667 0.72411793015891 79.904 \> 127 131 Br 0.09323313908194 0.75000000000000 0.72411793015891 79.904 \> 127 132 Br 0.59323313908194 0.75000000000000 0.72411793015891 79.904 \> 127 133 Br 0.05894152204532 0.25000000000000 0.42803075108299 79.904 \> 133 134 Br 0.55894152204532 0.25000000000000 0.42803075108299 79.904 \> 133 135 Br 0.05894152204532 0.58333333333333 0.42803075108299 79.904 \> 133 136 Br 0.55894152204532 0.58333333333333 0.42803075108299 79.904 \> 133 137 Br 0.05894152204532 0.91666666666667 0.42803075108299 79.904 \> 133 138 Br 0.55894152204532 0.91666666666667 0.42803075108299 79.904 \> 133 139 Br 0.15676686091806 0.25000000000000 0.22411793015891 79.904 \> 139 140 Br 0.65676686091806 0.25000000000000 0.22411793015891 79.904 \> 139 141 Br 0.15676686091806 0.58333333333333 0.22411793015891 79.904 \> 139 142 Br 0.65676686091806 0.58333333333333 0.22411793015891 79.904 \> 139 143 Br 0.15676686091806 0.91666666666667 0.22411793015891 79.904 \> 139 144 Br 0.65676686091806 0.91666666666667 0.22411793015891 79.904 \> 139 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.1783444 0.0000000 0.0000000 0.0000000 3.4416161 0.0000000 0.0000000 0.0000000 3.1868642 -------------------------- Born effective charges -------------------------- 1 Rb 1.1930366 0.0000000 -0.1758855 0.0000000 1.2993623 0.0000000 -0.2226459 0.0000000 1.0653312 2 Rb 1.3157523 0.0000000 0.0417033 0.0000000 1.1049123 0.0000000 0.0233140 0.0000000 1.4230688 3 Rb 1.1930366 0.0000000 0.1758855 0.0000000 1.2993623 0.0000000 0.2226459 0.0000000 1.0653312 4 Rb 1.1930366 0.0000000 0.1758855 0.0000000 1.2993623 0.0000000 0.2226459 0.0000000 1.0653312 5 Rb 1.3157523 0.0000000 0.0417033 0.0000000 1.1049123 0.0000000 0.0233140 0.0000000 1.4230688 6 Rb 1.3157523 0.0000000 -0.0417033 0.0000000 1.1049123 0.0000000 -0.0233140 0.0000000 1.4230688 7 Rb 1.3157523 0.0000000 -0.0417033 0.0000000 1.1049123 0.0000000 -0.0233140 0.0000000 1.4230688 8 Rb 1.1930366 0.0000000 -0.1758855 0.0000000 1.2993623 0.0000000 -0.2226459 0.0000000 1.0653312 9 Ag 0.9353367 0.0000000 -0.0256778 0.0000000 1.3416427 0.0000000 -0.0414633 0.0000000 0.9746668 10 Ag 0.9353367 0.0000000 0.0256778 0.0000000 1.3416427 0.0000000 0.0414633 0.0000000 0.9746668 11 Ag 0.9353367 0.0000000 -0.0256778 0.0000000 1.3416427 0.0000000 -0.0414633 0.0000000 0.9746668 12 Ag 0.9353367 0.0000000 0.0256778 0.0000000 1.3416427 0.0000000 0.0414633 0.0000000 0.9746668 13 Br -1.3431068 0.0000000 -0.1000041 0.0000000 -0.9977212 0.0000000 -0.1196282 0.0000000 -1.1495833 14 Br -1.0663509 0.0000000 -0.0188683 0.0000000 -1.0079878 0.0000000 -0.0729014 0.0000000 -1.3765139 15 Br -1.3431068 0.0000000 0.1000041 0.0000000 -0.9977212 0.0000000 0.1196282 0.0000000 -1.1495833 16 Br -1.0346680 0.0000000 -0.1171743 0.0000000 -1.7402084 0.0000000 -0.0673360 0.0000000 -0.9369696 17 Br -1.0346680 0.0000000 0.1171743 0.0000000 -1.7402084 0.0000000 0.0673360 0.0000000 -0.9369696 18 Br -1.0663509 0.0000000 0.0188683 0.0000000 -1.0079878 0.0000000 0.0729014 0.0000000 -1.3765139 19 Br -1.0346680 0.0000000 0.1171743 0.0000000 -1.7402084 0.0000000 0.0673360 0.0000000 -0.9369696 20 Br -1.0346680 0.0000000 -0.1171743 0.0000000 -1.7402084 0.0000000 -0.0673360 0.0000000 -0.9369696 21 Br -1.3431068 0.0000000 -0.1000041 0.0000000 -0.9977212 0.0000000 -0.1196282 0.0000000 -1.1495833 22 Br -1.0663509 0.0000000 0.0188683 0.0000000 -1.0079878 0.0000000 0.0729014 0.0000000 -1.3765139 23 Br -1.3431068 0.0000000 0.1000041 0.0000000 -0.9977212 0.0000000 0.1196282 0.0000000 -1.1495833 24 Br -1.0663509 0.0000000 -0.0188683 0.0000000 -1.0079878 0.0000000 -0.0729014 0.0000000 -1.3765139 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yxy) -0.00000000 (yxy) -0.00000000 (yyx) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- 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 ... \[ 5 11 3 \] 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: 0.44, Number of G-points: 289, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 36 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 0.624 ( 0.000 0.000 0.000) 0.000 0.624 ( 0.000 0.000 0.000) 0.000 0.667 ( 0.000 0.000 0.000) 0.000 0.712 ( 0.000 0.000 0.000) 0.000 0.934 ( 0.000 0.000 0.000) 0.000 0.965 ( 0.000 0.000 0.000) 0.000 0.991 ( 0.000 0.000 0.000) 0.000 1.025 ( 0.000 0.000 0.000) 0.000 1.044 ( 0.000 0.000 0.000) 0.000 1.056 ( 0.000 0.000 0.000) 0.000 1.115 ( 0.000 0.000 0.000) 0.000 1.133 ( 0.000 0.000 0.000) 0.000 1.206 ( 0.000 0.000 0.000) 0.000 1.224 ( 0.000 0.000 0.000) 0.000 1.260 ( 0.000 0.000 0.000) 0.000 1.302 ( 0.000 0.000 0.000) 0.000 1.329 ( 0.000 0.000 0.000) 0.000 1.354 ( 0.000 0.000 0.000) 0.000 1.381 ( 0.000 0.000 0.000) 0.000 1.522 ( 0.000 0.000 0.000) 0.000 1.524 ( 0.000 0.000 0.000) 0.000 1.629 ( 0.000 0.000 0.000) 0.000 1.643 ( 0.000 0.000 0.000) 0.000 1.680 ( 0.000 0.000 0.000) 0.000 1.883 ( 0.000 0.000 0.000) 0.000 1.893 ( 0.000 0.000 0.000) 0.000 1.943 ( 0.000 0.000 0.000) 0.000 1.966 ( 0.000 0.000 0.000) 0.000 1.967 ( 0.000 0.000 0.000) 0.000 1.968 ( 0.000 0.000 0.000) 0.000 2.099 ( 0.000 0.000 0.000) 0.000 2.104 ( 0.000 0.000 0.000) 0.000 2.120 ( 0.000 0.000 0.000) 0.000 2.228 ( 0.000 0.000 0.000) 0.000 2.247 ( 0.000 0.000 0.000) 0.000 2.266 ( 0.000 0.000 0.000) 0.000 2.303 ( 0.000 0.000 0.000) 0.000 2.392 ( 0.000 0.000 0.000) 0.000 2.395 ( 0.000 0.000 0.000) 0.000 2.424 ( 0.000 0.000 0.000) 0.000 2.499 ( 0.000 0.000 0.000) 0.000 2.506 ( 0.000 0.000 0.000) 0.000 2.542 ( 0.000 0.000 0.000) 0.000 2.620 ( 0.000 0.000 0.000) 0.000 2.753 ( 0.000 0.000 0.000) 0.000 2.756 ( 0.000 0.000 0.000) 0.000 2.783 ( 0.000 0.000 0.000) 0.000 2.822 ( 0.000 0.000 0.000) 0.000 2.833 ( 0.000 0.000 0.000) 0.000 2.868 ( 0.000 0.000 0.000) 0.000 2.903 ( 0.000 0.000 0.000) 0.000 2.952 ( 0.000 0.000 0.000) 0.000 3.109 ( 0.000 0.000 0.000) 0.000 3.129 ( 0.000 0.000 0.000) 0.000 3.148 ( 0.000 0.000 0.000) 0.000 3.163 ( 0.000 0.000 0.000) 0.000 3.322 ( 0.000 0.000 0.000) 0.000 3.770 ( 0.000 0.000 0.000) 0.000 3.774 ( 0.000 0.000 0.000) 0.000 3.807 ( 0.000 0.000 0.000) 0.000 3.810 ( 0.000 0.000 0.000) 0.000 3.889 ( 0.000 0.000 0.000) 0.000 3.939 ( 0.000 0.000 0.000) 0.000 3.994 ( 0.000 0.000 0.000) 0.000 4.183 ( 0.000 0.000 0.000) 0.000 4.188 ( 0.000 0.000 0.000) 0.000 4.236 ( 0.000 0.000 0.000) 0.000 4.290 ( 0.000 0.000 0.000) 0.000 4.435 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.273 ( 12.920 0.000 0.000) 12.920 0.310 ( 13.773 0.000 0.000) 13.773 0.469 ( 21.491 0.000 0.000) 21.491 0.642 ( 1.433 0.000 0.000) 1.433 0.677 ( 1.644 0.000 0.000) 1.644 0.720 ( 7.667 0.000 0.000) 7.667 0.786 ( 6.201 0.000 0.000) 6.201 0.932 ( -0.172 0.000 0.000) 0.172 0.966 ( 0.227 0.000 0.000) 0.227 0.972 ( -5.870 0.000 0.000) 5.870 1.024 ( 1.847 0.000 0.000) 1.847 1.032 ( -6.202 0.000 0.000) 6.202 1.109 ( 4.751 0.000 0.000) 4.751 1.114 ( 4.279 0.000 0.000) 4.279 1.150 ( 3.066 0.000 0.000) 3.066 1.177 ( -3.495 0.000 0.000) 3.495 1.244 ( 5.269 0.000 0.000) 5.269 1.277 ( 0.693 0.000 0.000) 0.693 1.312 ( 1.285 0.000 0.000) 1.285 1.352 ( 0.449 0.000 0.000) 0.449 1.387 ( 0.659 0.000 0.000) 0.659 1.416 ( 4.642 0.000 0.000) 4.642 1.485 ( -3.291 0.000 0.000) 3.291 1.545 ( 1.221 0.000 0.000) 1.221 1.558 ( -5.105 0.000 0.000) 5.105 1.655 ( 0.625 0.000 0.000) 0.625 1.723 ( 2.467 0.000 0.000) 2.467 1.788 ( -10.825 0.000 0.000) 10.825 1.795 ( -11.303 0.000 0.000) 11.303 1.890 ( 1.412 0.000 0.000) 1.412 1.913 ( 0.243 0.000 0.000) 0.243 1.933 ( -2.932 0.000 0.000) 2.932 1.966 ( 0.534 0.000 0.000) 0.534 2.079 ( -9.707 0.000 0.000) 9.707 2.114 ( -1.374 0.000 0.000) 1.374 2.219 ( 6.822 0.000 0.000) 6.822 2.245 ( 6.762 0.000 0.000) 6.762 2.258 ( -5.340 0.000 0.000) 5.340 2.267 ( 0.806 0.000 0.000) 0.806 2.350 ( -7.363 0.000 0.000) 7.363 2.364 ( -2.998 0.000 0.000) 2.998 2.380 ( -0.708 0.000 0.000) 0.708 2.399 ( -0.092 0.000 0.000) 0.092 2.464 ( -1.099 0.000 0.000) 1.099 2.500 ( 1.253 0.000 0.000) 1.253 2.542 ( 2.594 0.000 0.000) 2.594 2.718 ( 0.068 0.000 0.000) 0.068 2.727 ( -2.321 0.000 0.000) 2.321 2.739 ( -1.738 0.000 0.000) 1.738 2.786 ( -2.741 0.000 0.000) 2.741 2.797 ( 4.108 0.000 0.000) 4.108 2.853 ( -0.965 0.000 0.000) 0.965 2.915 ( 1.514 0.000 0.000) 1.514 2.984 ( 2.922 0.000 0.000) 2.922 3.086 ( -0.660 0.000 0.000) 0.660 3.117 ( -0.645 0.000 0.000) 0.645 3.159 ( 1.230 0.000 0.000) 1.230 3.213 ( 2.037 0.000 0.000) 2.037 3.246 ( 6.214 0.000 0.000) 6.214 3.542 ( -2.430 0.000 0.000) 2.430 3.770 ( 0.019 0.000 0.000) 0.019 3.774 ( -0.058 0.000 0.000) 0.058 3.807 ( 0.004 0.000 0.000) 0.004 3.810 ( -0.064 0.000 0.000) 0.064 3.951 ( 0.973 0.000 0.000) 0.973 3.992 ( 1.340 0.000 0.000) 1.340 3.997 ( 0.138 0.000 0.000) 0.138 4.143 ( -2.799 0.000 0.000) 2.799 4.267 ( 1.947 0.000 0.000) 1.947 4.304 ( 1.283 0.000 0.000) 1.283 4.347 ( -0.525 0.000 0.000) 0.525 4.418 ( -1.502 0.000 0.000) 1.502 ======================= Grid point 2 (3/36) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.538 ( 12.125 0.000 0.000) 12.125 0.552 ( 8.658 0.000 0.000) 8.658 0.654 ( -1.278 0.000 0.000) 1.278 0.750 ( 5.180 0.000 0.000) 5.180 0.766 ( -8.161 0.000 0.000) 8.161 0.866 ( 7.314 0.000 0.000) 7.314 0.888 ( -0.524 0.000 0.000) 0.524 0.904 ( 2.923 0.000 0.000) 2.923 0.926 ( -0.433 0.000 0.000) 0.433 0.931 ( 8.671 0.000 0.000) 8.671 0.995 ( 3.568 0.000 0.000) 3.568 1.021 ( -3.047 0.000 0.000) 3.047 1.091 ( -4.602 0.000 0.000) 4.602 1.132 ( -4.492 0.000 0.000) 4.492 1.227 ( 3.707 0.000 0.000) 3.707 1.249 ( 7.001 0.000 0.000) 7.001 1.277 ( -0.914 0.000 0.000) 0.914 1.370 ( -3.386 0.000 0.000) 3.386 1.382 ( 5.862 0.000 0.000) 5.862 1.385 ( 5.861 0.000 0.000) 5.861 1.421 ( -0.034 0.000 0.000) 0.034 1.425 ( 3.766 0.000 0.000) 3.766 1.445 ( -0.375 0.000 0.000) 0.375 1.458 ( -2.143 0.000 0.000) 2.143 1.557 ( -10.430 0.000 0.000) 10.430 1.570 ( -9.553 0.000 0.000) 9.553 1.616 ( 4.292 0.000 0.000) 4.292 1.690 ( 4.198 0.000 0.000) 4.198 1.735 ( -5.365 0.000 0.000) 5.365 1.799 ( -4.315 0.000 0.000) 4.315 1.886 ( -1.594 0.000 0.000) 1.594 1.905 ( -6.039 0.000 0.000) 6.039 1.972 ( 4.474 0.000 0.000) 4.474 1.996 ( 1.095 0.000 0.000) 1.095 2.068 ( -1.489 0.000 0.000) 1.489 2.130 ( -5.431 0.000 0.000) 5.431 2.245 ( -2.502 0.000 0.000) 2.502 2.261 ( -2.638 0.000 0.000) 2.638 2.329 ( 3.366 0.000 0.000) 3.366 2.340 ( 2.722 0.000 0.000) 2.722 2.343 ( 2.609 0.000 0.000) 2.609 2.364 ( -0.873 0.000 0.000) 0.873 2.385 ( -1.368 0.000 0.000) 1.368 2.411 ( -3.222 0.000 0.000) 3.222 2.563 ( 4.423 0.000 0.000) 4.423 2.609 ( 3.663 0.000 0.000) 3.663 2.658 ( -4.160 0.000 0.000) 4.160 2.685 ( -3.275 0.000 0.000) 3.275 2.716 ( 0.374 0.000 0.000) 0.374 2.737 ( -1.653 0.000 0.000) 1.653 2.834 ( -0.012 0.000 0.000) 0.012 2.836 ( -0.508 0.000 0.000) 0.508 2.985 ( 4.013 0.000 0.000) 4.013 3.053 ( -2.415 0.000 0.000) 2.415 3.055 ( 3.113 0.000 0.000) 3.113 3.101 ( -1.266 0.000 0.000) 1.266 3.197 ( 2.165 0.000 0.000) 2.165 3.230 ( -0.560 0.000 0.000) 0.560 3.376 ( 5.630 0.000 0.000) 5.630 3.476 ( -3.908 0.000 0.000) 3.908 3.771 ( 0.050 0.000 0.000) 0.050 3.772 ( -0.074 0.000 0.000) 0.074 3.807 ( 0.035 0.000 0.000) 0.035 3.808 ( -0.072 0.000 0.000) 0.072 3.975 ( 1.134 0.000 0.000) 1.134 3.993 ( -0.554 0.000 0.000) 0.554 4.030 ( 2.180 0.000 0.000) 2.180 4.082 ( -2.813 0.000 0.000) 2.813 4.304 ( 1.572 0.000 0.000) 1.572 4.331 ( -0.942 0.000 0.000) 0.942 4.338 ( 1.800 0.000 0.000) 1.800 4.379 ( -1.990 0.000 0.000) 1.990 ======================= Grid point 5 (4/36) ======================= q-point: ( 0.00 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.249 ( 0.000 12.508 0.000) 12.508 0.295 ( 0.000 14.695 0.000) 14.695 0.468 ( 0.000 21.817 0.000) 21.817 0.654 ( 0.000 3.143 0.000) 3.143 0.671 ( 0.000 0.766 0.000) 0.766 0.720 ( 0.000 9.219 0.000) 9.219 0.787 ( 0.000 6.706 0.000) 6.706 1.001 ( 0.000 0.178 0.000) 0.178 1.009 ( 0.000 6.384 0.000) 6.384 1.024 ( 0.000 -0.700 0.000) 0.700 1.065 ( 0.000 5.173 0.000) 5.173 1.089 ( 0.000 3.851 0.000) 3.851 1.092 ( 0.000 0.934 0.000) 0.934 1.104 ( 0.000 11.000 0.000) 11.000 1.197 ( 0.000 0.788 0.000) 0.788 1.215 ( 0.000 1.011 0.000) 1.011 1.262 ( 0.000 3.566 0.000) 3.566 1.275 ( 0.000 1.047 0.000) 1.047 1.313 ( 0.000 4.001 0.000) 4.001 1.343 ( 0.000 -2.139 0.000) 2.139 1.387 ( 0.000 3.458 0.000) 3.458 1.441 ( 0.000 8.008 0.000) 8.008 1.530 ( 0.000 0.814 0.000) 0.814 1.576 ( 0.000 3.109 0.000) 3.109 1.614 ( 0.000 -1.158 0.000) 1.158 1.655 ( 0.000 1.954 0.000) 1.954 1.664 ( 0.000 -1.524 0.000) 1.524 1.829 ( 0.000 -6.351 0.000) 6.351 1.877 ( 0.000 -0.279 0.000) 0.279 1.880 ( 0.000 -1.184 0.000) 1.184 1.909 ( 0.000 -5.200 0.000) 5.200 1.974 ( 0.000 0.571 0.000) 0.571 1.998 ( 0.000 -4.503 0.000) 4.503 2.034 ( 0.000 -5.527 0.000) 5.527 2.061 ( 0.000 0.912 0.000) 0.912 2.111 ( 0.000 -0.847 0.000) 0.847 2.179 ( 0.000 -5.020 0.000) 5.020 2.212 ( 0.000 -4.378 0.000) 4.378 2.307 ( 0.000 5.343 0.000) 5.343 2.330 ( 0.000 1.103 0.000) 1.103 2.445 ( 0.000 4.397 0.000) 4.397 2.446 ( 0.000 2.577 0.000) 2.577 2.480 ( 0.000 4.622 0.000) 4.622 2.544 ( 0.000 2.276 0.000) 2.276 2.545 ( 0.000 4.135 0.000) 4.135 2.554 ( 0.000 2.236 0.000) 2.236 2.631 ( 0.000 1.067 0.000) 1.067 2.739 ( 0.000 -3.673 0.000) 3.673 2.756 ( 0.000 -0.517 0.000) 0.517 2.803 ( 0.000 -1.818 0.000) 1.818 2.834 ( 0.000 -0.050 0.000) 0.050 2.846 ( 0.000 -2.162 0.000) 2.162 2.892 ( 0.000 -1.054 0.000) 1.054 2.942 ( 0.000 -0.970 0.000) 0.970 3.076 ( 0.000 -3.152 0.000) 3.152 3.107 ( 0.000 -0.335 0.000) 0.335 3.147 ( 0.000 0.289 0.000) 0.289 3.165 ( 0.000 0.371 0.000) 0.371 3.256 ( 0.000 3.795 0.000) 3.795 3.294 ( 0.000 -2.229 0.000) 2.229 3.819 ( 0.000 3.965 0.000) 3.965 3.832 ( 0.000 2.208 0.000) 2.208 3.836 ( 0.000 1.467 0.000) 1.467 3.907 ( 0.000 2.326 0.000) 2.326 3.935 ( 0.000 -0.471 0.000) 0.471 3.990 ( 0.000 -0.367 0.000) 0.367 4.176 ( 0.000 -0.626 0.000) 0.626 4.179 ( 0.000 -0.810 0.000) 0.810 4.224 ( 0.000 -1.219 0.000) 1.219 4.273 ( 0.000 -1.595 0.000) 1.595 4.314 ( 0.000 -0.557 0.000) 0.557 4.409 ( 0.000 -2.373 0.000) 2.373 ======================= Grid point 6 (5/36) ======================= q-point: ( 0.20 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.286 ( 7.580 6.283 0.000) 9.846 0.349 ( 8.171 7.231 0.000) 10.911 0.673 ( 3.167 3.567 0.000) 4.770 0.688 ( 10.263 8.358 0.000) 13.236 0.692 ( 4.248 6.942 0.000) 8.138 0.738 ( 4.061 4.358 0.000) 5.957 0.907 ( 6.252 7.981 0.000) 10.138 0.955 ( -4.835 -0.070 0.000) 4.835 0.998 ( -1.251 5.333 0.000) 5.477 1.017 ( 0.793 -0.165 0.000) 0.810 1.045 ( -4.048 1.827 0.000) 4.441 1.065 ( -2.852 -2.366 0.000) 3.705 1.082 ( -0.173 7.412 0.000) 7.414 1.151 ( 4.994 6.733 0.000) 8.382 1.197 ( 0.054 3.830 0.000) 3.830 1.226 ( -1.012 2.521 0.000) 2.716 1.267 ( 4.817 -0.257 0.000) 4.824 1.312 ( 1.224 3.491 0.000) 3.699 1.314 ( 3.056 1.666 0.000) 3.481 1.386 ( 2.167 2.523 0.000) 3.326 1.394 ( 1.274 3.880 0.000) 4.084 1.485 ( 2.114 5.078 0.000) 5.501 1.500 ( -2.783 1.500 0.000) 3.161 1.555 ( -4.557 0.247 0.000) 4.564 1.589 ( 2.353 3.353 0.000) 4.096 1.655 ( -4.977 -6.304 0.000) 8.032 1.674 ( 1.786 2.949 0.000) 3.447 1.725 ( -9.301 -4.621 0.000) 10.386 1.750 ( -2.849 -2.219 0.000) 3.611 1.879 ( -0.276 -2.095 0.000) 2.114 1.900 ( 2.164 0.249 0.000) 2.179 1.966 ( 0.047 -0.197 0.000) 0.202 1.976 ( -2.424 2.053 0.000) 3.176 2.100 ( -1.255 -1.284 0.000) 1.796 2.106 ( 0.051 -2.572 0.000) 2.573 2.176 ( 1.557 -1.078 0.000) 1.893 2.193 ( -0.215 -5.435 0.000) 5.439 2.237 ( 0.390 2.404 0.000) 2.435 2.245 ( 2.092 -5.431 0.000) 5.820 2.339 ( -1.416 4.636 0.000) 4.847 2.378 ( -6.743 2.822 0.000) 7.310 2.444 ( -0.800 -0.600 0.000) 1.000 2.447 ( -0.897 4.174 0.000) 4.269 2.463 ( -0.248 4.886 0.000) 4.892 2.541 ( 1.114 3.594 0.000) 3.762 2.585 ( 1.681 2.762 0.000) 3.233 2.707 ( -0.742 -1.171 0.000) 1.386 2.730 ( -2.205 -0.836 0.000) 2.358 2.762 ( 4.628 -2.618 0.000) 5.317 2.778 ( -1.817 -0.807 0.000) 1.989 2.811 ( -2.064 2.994 0.000) 3.636 2.859 ( -0.488 0.213 0.000) 0.533 2.908 ( 1.573 -0.595 0.000) 1.682 2.978 ( 3.102 -0.747 0.000) 3.191 3.041 ( -1.886 -4.141 0.000) 4.550 3.111 ( -0.023 -0.697 0.000) 0.698 3.155 ( 0.911 0.059 0.000) 0.913 3.222 ( -0.544 1.653 0.000) 1.740 3.228 ( 4.950 -1.353 0.000) 5.131 3.377 ( 2.822 -7.208 0.000) 7.741 3.816 ( -0.152 3.708 0.000) 3.711 3.834 ( 0.191 2.508 0.000) 2.515 3.836 ( -0.108 1.917 0.000) 1.920 3.888 ( -1.604 3.700 0.000) 4.033 3.953 ( 1.245 -0.328 0.000) 1.288 3.990 ( -0.087 -0.653 0.000) 0.659 4.045 ( -5.210 3.460 0.000) 6.254 4.132 ( -2.960 -1.009 0.000) 3.128 4.257 ( 2.025 -0.942 0.000) 2.234 4.292 ( 1.310 -1.252 0.000) 1.813 4.333 ( 0.145 -1.078 0.000) 1.088 4.395 ( -1.197 -2.027 0.000) 2.354 ======================= Grid point 7 (6/36) ======================= q-point: ( 0.40 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.534 ( 12.789 -1.059 0.000) 12.833 0.544 ( 9.648 2.731 0.000) 10.027 0.731 ( -4.246 -0.721 0.000) 4.307 0.754 ( -2.996 6.169 0.000) 6.858 0.782 ( 4.136 3.324 0.000) 5.306 0.832 ( 3.802 -2.951 0.000) 4.812 0.912 ( -2.927 2.876 0.000) 4.104 0.954 ( -1.246 -0.592 0.000) 1.380 0.962 ( 1.100 7.169 0.000) 7.253 0.972 ( -4.071 -3.936 0.000) 5.662 1.002 ( 1.477 5.263 0.000) 5.467 1.031 ( -1.058 1.755 0.000) 2.049 1.103 ( 4.662 6.089 0.000) 7.669 1.200 ( -2.373 2.722 0.000) 3.611 1.220 ( 3.176 1.073 0.000) 3.352 1.295 ( 6.520 3.453 0.000) 7.378 1.302 ( -2.896 2.241 0.000) 3.662 1.358 ( 4.669 -0.993 0.000) 4.773 1.414 ( 3.192 1.149 0.000) 3.393 1.418 ( -4.813 2.024 0.000) 5.222 1.436 ( 2.220 4.378 0.000) 4.908 1.442 ( -1.430 0.536 0.000) 1.527 1.453 ( -1.325 3.002 0.000) 3.282 1.498 ( 1.390 3.062 0.000) 3.363 1.499 ( -5.961 -1.955 0.000) 6.273 1.555 ( -5.982 -0.899 0.000) 6.049 1.703 ( 6.636 7.048 0.000) 9.680 1.734 ( 4.486 3.753 0.000) 5.849 1.763 ( 1.177 -0.859 0.000) 1.457 1.867 ( -7.639 5.984 0.000) 9.704 1.872 ( 0.508 -0.214 0.000) 0.551 1.966 ( 3.254 -0.662 0.000) 3.321 1.971 ( -4.199 3.013 0.000) 5.168 1.988 ( -3.441 2.651 0.000) 4.344 2.064 ( -0.557 -0.137 0.000) 0.573 2.129 ( -3.760 -0.452 0.000) 3.787 2.182 ( -1.016 -5.105 0.000) 5.205 2.193 ( -4.378 -1.504 0.000) 4.629 2.281 ( 1.889 -3.553 0.000) 4.024 2.306 ( 0.457 -3.039 0.000) 3.073 2.397 ( 2.107 3.848 0.000) 4.387 2.423 ( -0.918 4.043 0.000) 4.146 2.441 ( 0.852 3.092 0.000) 3.207 2.461 ( -0.519 5.009 0.000) 5.035 2.596 ( 3.696 2.804 0.000) 4.639 2.642 ( 4.207 2.348 0.000) 4.818 2.674 ( -3.221 0.060 0.000) 3.221 2.703 ( 0.602 -0.945 0.000) 1.121 2.732 ( -2.630 0.560 0.000) 2.689 2.744 ( -4.019 3.936 0.000) 5.626 2.812 ( 0.731 -2.202 0.000) 2.320 2.830 ( -1.434 -0.408 0.000) 1.491 2.960 ( 2.828 -2.052 0.000) 3.494 3.008 ( -1.696 -4.423 0.000) 4.737 3.050 ( 3.218 -0.811 0.000) 3.319 3.098 ( -1.334 -0.713 0.000) 1.512 3.182 ( 1.553 -0.789 0.000) 1.742 3.210 ( -0.918 -0.966 0.000) 1.333 3.331 ( 4.203 -3.759 0.000) 5.639 3.390 ( -1.280 -6.254 0.000) 6.384 3.817 ( 0.347 3.754 0.000) 3.770 3.829 ( -0.583 3.275 0.000) 3.327 3.839 ( 0.319 2.861 0.000) 2.878 3.853 ( -1.220 4.119 0.000) 4.296 3.972 ( 0.542 -0.213 0.000) 0.582 3.983 ( -0.513 -0.908 0.000) 1.043 4.019 ( 1.527 -0.971 0.000) 1.810 4.069 ( -2.914 -1.284 0.000) 3.184 4.296 ( 1.597 -0.852 0.000) 1.810 4.320 ( -0.100 -1.306 0.000) 1.310 4.328 ( 0.925 -0.676 0.000) 1.145 4.363 ( -1.730 -1.445 0.000) 2.254 ======================= Grid point 10 (7/36) ======================= q-point: ( 0.00 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.487 ( 0.000 11.281 0.000) 11.281 0.573 ( 0.000 13.259 0.000) 13.259 0.713 ( 0.000 3.672 0.000) 3.672 0.742 ( 0.000 5.367 0.000) 5.367 0.802 ( 0.000 11.526 0.000) 11.526 0.939 ( 0.000 7.635 0.000) 7.635 0.948 ( 0.000 11.098 0.000) 11.098 1.018 ( 0.000 1.881 0.000) 1.881 1.045 ( 0.000 2.378 0.000) 2.378 1.122 ( 0.000 3.904 0.000) 3.904 1.153 ( 0.000 3.283 0.000) 3.283 1.166 ( 0.000 2.995 0.000) 2.995 1.198 ( 0.000 11.682 0.000) 11.682 1.215 ( 0.000 1.966 0.000) 1.966 1.233 ( 0.000 2.705 0.000) 2.705 1.292 ( 0.000 0.816 0.000) 0.816 1.339 ( 0.000 2.546 0.000) 2.546 1.350 ( 0.000 4.792 0.000) 4.792 1.394 ( 0.000 13.942 0.000) 13.942 1.412 ( 0.000 5.491 0.000) 5.491 1.471 ( 0.000 3.608 0.000) 3.608 1.522 ( 0.000 -2.938 0.000) 2.938 1.599 ( 0.000 6.921 0.000) 6.921 1.611 ( 0.000 2.086 0.000) 2.086 1.625 ( 0.000 -2.360 0.000) 2.360 1.638 ( 0.000 5.223 0.000) 5.223 1.718 ( 0.000 -4.536 0.000) 4.536 1.735 ( 0.000 4.929 0.000) 4.929 1.790 ( 0.000 -6.055 0.000) 6.055 1.859 ( 0.000 -0.470 0.000) 0.470 1.881 ( 0.000 0.857 0.000) 0.857 1.891 ( 0.000 -4.406 0.000) 4.406 1.903 ( 0.000 -6.900 0.000) 6.900 1.995 ( 0.000 0.947 0.000) 0.947 2.073 ( 0.000 -0.145 0.000) 0.145 2.078 ( 0.000 -3.780 0.000) 3.780 2.098 ( 0.000 -2.437 0.000) 2.437 2.130 ( 0.000 -2.120 0.000) 2.120 2.300 ( 0.000 -3.941 0.000) 3.941 2.373 ( 0.000 -0.057 0.000) 0.057 2.534 ( 0.000 5.562 0.000) 5.562 2.544 ( 0.000 5.177 0.000) 5.177 2.574 ( 0.000 4.374 0.000) 4.374 2.594 ( 0.000 3.545 0.000) 3.545 2.606 ( 0.000 1.534 0.000) 1.534 2.630 ( 0.000 2.993 0.000) 2.993 2.656 ( 0.000 1.971 0.000) 1.971 2.686 ( 0.000 -0.356 0.000) 0.356 2.719 ( 0.000 -3.196 0.000) 3.196 2.747 ( 0.000 -4.056 0.000) 4.056 2.794 ( 0.000 -2.613 0.000) 2.613 2.818 ( 0.000 -1.731 0.000) 1.731 2.874 ( 0.000 -0.228 0.000) 0.228 2.920 ( 0.000 -0.893 0.000) 0.893 3.030 ( 0.000 -1.346 0.000) 1.346 3.083 ( 0.000 -2.461 0.000) 2.461 3.177 ( 0.000 3.027 0.000) 3.027 3.193 ( 0.000 2.884 0.000) 2.884 3.266 ( 0.000 0.064 0.000) 0.064 3.320 ( 0.000 2.549 0.000) 2.549 3.847 ( 0.000 -0.064 0.000) 0.064 3.874 ( 0.000 1.636 0.000) 1.636 3.887 ( 0.000 2.385 0.000) 2.385 3.922 ( 0.000 -0.809 0.000) 0.809 3.970 ( 0.000 3.098 0.000) 3.098 3.981 ( 0.000 -0.473 0.000) 0.473 4.165 ( 0.000 -0.313 0.000) 0.313 4.166 ( 0.000 -0.106 0.000) 0.106 4.189 ( 0.000 -2.226 0.000) 2.226 4.231 ( 0.000 -2.559 0.000) 2.559 4.296 ( 0.000 -1.305 0.000) 1.305 4.355 ( 0.000 -2.715 0.000) 2.715 ======================= Grid point 11 (8/36) ======================= q-point: ( 0.20 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.509 ( -2.636 13.401 0.000) 13.657 0.527 ( 3.869 9.927 0.000) 10.654 0.764 ( 4.284 3.925 0.000) 5.810 0.785 ( -2.574 6.825 0.000) 7.295 0.811 ( 5.969 3.887 0.000) 7.123 0.907 ( -0.185 7.522 0.000) 7.524 1.005 ( 0.222 5.501 0.000) 5.506 1.030 ( -0.603 1.401 0.000) 1.525 1.042 ( 2.413 5.229 0.000) 5.759 1.043 ( -9.332 1.101 0.000) 9.397 1.094 ( -2.081 2.617 0.000) 3.343 1.104 ( -2.266 4.035 0.000) 4.628 1.213 ( 1.577 -0.403 0.000) 1.628 1.236 ( 1.099 8.283 0.000) 8.355 1.275 ( -0.392 2.878 0.000) 2.905 1.288 ( -3.011 4.208 0.000) 5.174 1.346 ( 6.681 6.102 0.000) 9.048 1.391 ( 0.078 3.548 0.000) 3.549 1.399 ( 2.844 7.997 0.000) 8.488 1.452 ( -0.987 0.122 0.000) 0.995 1.508 ( 4.639 7.700 0.000) 8.990 1.528 ( -3.807 -5.361 0.000) 6.575 1.544 ( -0.522 3.398 0.000) 3.438 1.556 ( -2.621 4.191 0.000) 4.943 1.611 ( -2.167 5.351 0.000) 5.773 1.645 ( -7.192 -3.174 0.000) 7.862 1.683 ( 5.629 5.429 0.000) 7.821 1.719 ( -0.029 -0.544 0.000) 0.544 1.756 ( 1.339 3.069 0.000) 3.348 1.855 ( 1.780 2.075 0.000) 2.734 1.911 ( 1.686 0.527 0.000) 1.766 1.947 ( 1.060 -1.942 0.000) 2.213 1.997 ( 0.335 0.232 0.000) 0.408 2.030 ( 1.761 -3.538 0.000) 3.952 2.072 ( 0.357 -1.042 0.000) 1.101 2.076 ( 5.761 -6.714 0.000) 8.847 2.112 ( -0.944 -2.865 0.000) 3.016 2.157 ( 3.179 -3.028 0.000) 4.390 2.346 ( 0.026 1.608 0.000) 1.609 2.377 ( 2.085 0.904 0.000) 2.273 2.454 ( -3.918 2.165 0.000) 4.476 2.475 ( -8.397 6.099 0.000) 10.378 2.539 ( -1.582 4.563 0.000) 4.829 2.556 ( -0.023 4.131 0.000) 4.132 2.614 ( 1.518 3.015 0.000) 3.376 2.634 ( 0.563 2.653 0.000) 2.712 2.683 ( -0.161 -0.494 0.000) 0.520 2.683 ( -2.735 -3.600 0.000) 4.521 2.725 ( 2.502 -1.230 0.000) 2.788 2.744 ( -0.062 -2.655 0.000) 2.655 2.828 ( 2.616 -2.682 0.000) 3.747 2.847 ( 1.072 0.180 0.000) 1.087 2.895 ( 1.520 -0.569 0.000) 1.623 2.953 ( 2.443 -1.595 0.000) 2.918 2.979 ( -4.580 -1.373 0.000) 4.781 3.063 ( -1.681 -4.652 0.000) 4.947 3.182 ( 0.529 2.945 0.000) 2.992 3.223 ( 2.435 1.514 0.000) 2.868 3.251 ( -1.233 1.266 0.000) 1.767 3.317 ( -0.230 0.814 0.000) 0.846 3.855 ( 0.706 0.175 0.000) 0.728 3.875 ( 0.146 1.945 0.000) 1.951 3.890 ( 0.275 2.419 0.000) 2.434 3.932 ( 0.837 -0.406 0.000) 0.931 3.960 ( -0.782 2.283 0.000) 2.413 3.975 ( -0.598 -0.811 0.000) 1.007 4.082 ( -5.250 0.649 0.000) 5.290 4.109 ( -3.423 -1.272 0.000) 3.652 4.233 ( 2.215 -1.280 0.000) 2.559 4.259 ( 1.533 -1.904 0.000) 2.445 4.310 ( 0.578 -1.355 0.000) 1.473 4.350 ( -0.582 -2.351 0.000) 2.422 ======================= Grid point 12 (9/36) ======================= q-point: ( 0.40 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.559 ( 7.450 4.608 0.000) 8.760 0.640 ( 6.029 5.582 0.000) 8.217 0.790 ( 2.894 3.515 0.000) 4.553 0.791 ( -9.680 -0.320 0.000) 9.685 0.809 ( -6.132 3.531 0.000) 7.076 0.870 ( 0.853 4.498 0.000) 4.578 0.946 ( -2.683 0.179 0.000) 2.689 0.964 ( 5.825 3.466 0.000) 6.778 0.997 ( -3.984 5.278 0.000) 6.613 1.057 ( 0.063 2.995 0.000) 2.996 1.097 ( 0.908 3.989 0.000) 4.091 1.119 ( -0.739 4.246 0.000) 4.310 1.217 ( 2.477 5.972 0.000) 6.465 1.271 ( 2.309 2.085 0.000) 3.111 1.271 ( -0.554 4.633 0.000) 4.666 1.295 ( 2.916 2.135 0.000) 3.614 1.331 ( -3.613 0.098 0.000) 3.614 1.386 ( -5.373 -1.134 0.000) 5.491 1.450 ( 3.044 1.993 0.000) 3.638 1.457 ( 1.643 4.930 0.000) 5.197 1.486 ( -0.758 1.717 0.000) 1.877 1.517 ( -4.520 0.978 0.000) 4.624 1.525 ( 1.207 4.370 0.000) 4.534 1.560 ( -0.541 3.764 0.000) 3.802 1.571 ( -0.215 6.226 0.000) 6.229 1.575 ( 1.062 6.080 0.000) 6.172 1.732 ( 0.861 -1.094 0.000) 1.392 1.747 ( -0.313 -1.533 0.000) 1.565 1.840 ( 6.024 5.268 0.000) 8.003 1.924 ( -2.737 -1.239 0.000) 3.005 1.932 ( 2.816 0.732 0.000) 2.909 1.964 ( -1.285 0.982 0.000) 1.617 1.977 ( 6.464 6.588 0.000) 9.230 2.070 ( 1.741 -1.447 0.000) 2.264 2.084 ( 1.375 1.764 0.000) 2.237 2.122 ( 2.562 0.835 0.000) 2.694 2.152 ( -5.194 3.365 0.000) 6.189 2.209 ( 1.728 -3.814 0.000) 4.187 2.227 ( -2.756 0.305 0.000) 2.773 2.278 ( -9.438 6.789 0.000) 11.626 2.454 ( 2.374 1.438 0.000) 2.775 2.490 ( 4.750 -0.232 0.000) 4.756 2.500 ( -1.927 3.086 0.000) 3.638 2.553 ( -1.109 3.300 0.000) 3.482 2.631 ( -0.639 0.958 0.000) 1.152 2.635 ( -1.404 -2.661 0.000) 3.008 2.683 ( 4.696 2.420 0.000) 5.283 2.711 ( 3.574 1.191 0.000) 3.768 2.739 ( -0.606 -1.105 0.000) 1.261 2.758 ( 1.270 -2.724 0.000) 3.006 2.807 ( -4.156 2.407 0.000) 4.803 2.842 ( -5.720 1.651 0.000) 5.953 2.900 ( 1.051 -5.335 0.000) 5.438 2.916 ( 0.191 -2.105 0.000) 2.114 3.001 ( 1.898 -4.155 0.000) 4.568 3.031 ( -1.175 -6.752 0.000) 6.853 3.198 ( 1.013 2.646 0.000) 2.833 3.223 ( -1.316 2.258 0.000) 2.613 3.277 ( 2.295 -0.490 0.000) 2.346 3.309 ( -0.760 -0.837 0.000) 1.131 3.874 ( 0.925 1.074 0.000) 1.418 3.882 ( 0.291 2.268 0.000) 2.286 3.898 ( 0.657 2.588 0.000) 2.670 3.925 ( -1.514 2.778 0.000) 3.164 3.963 ( -0.251 -1.058 0.000) 1.087 3.965 ( 0.636 -0.762 0.000) 0.992 4.002 ( -1.149 -0.350 0.000) 1.201 4.038 ( -3.050 -1.588 0.000) 3.439 4.273 ( 1.510 -1.339 0.000) 2.018 4.287 ( 0.698 -1.866 0.000) 1.992 4.313 ( 0.137 -0.973 0.000) 0.983 4.331 ( -1.134 -1.684 0.000) 2.030 ======================= Grid point 15 (10/36) ======================= q-point: ( 0.00 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.686 ( 0.000 8.821 0.000) 8.821 0.814 ( 0.000 11.058 0.000) 11.058 0.815 ( 0.000 6.215 0.000) 6.215 0.851 ( 0.000 5.407 0.000) 5.407 0.950 ( 0.000 4.045 0.000) 4.045 1.048 ( 0.000 3.074 0.000) 3.074 1.065 ( 0.000 2.229 0.000) 2.229 1.094 ( 0.000 3.841 0.000) 3.841 1.136 ( 0.000 7.874 0.000) 7.874 1.162 ( 0.000 0.650 0.000) 0.650 1.189 ( 0.000 -0.600 0.000) 0.600 1.201 ( 0.000 1.531 0.000) 1.531 1.272 ( 0.000 2.930 0.000) 2.930 1.303 ( 0.000 4.980 0.000) 4.980 1.309 ( 0.000 0.386 0.000) 0.386 1.404 ( 0.000 -3.172 0.000) 3.172 1.453 ( 0.000 7.733 0.000) 7.733 1.464 ( 0.000 1.803 0.000) 1.803 1.492 ( 0.000 13.637 0.000) 13.637 1.495 ( 0.000 -0.048 0.000) 0.048 1.535 ( 0.000 1.919 0.000) 1.919 1.543 ( 0.000 8.250 0.000) 8.250 1.576 ( 0.000 -1.888 0.000) 1.888 1.649 ( 0.000 -2.835 0.000) 2.835 1.683 ( 0.000 -3.649 0.000) 3.649 1.692 ( 0.000 3.741 0.000) 3.741 1.719 ( 0.000 3.317 0.000) 3.317 1.765 ( 0.000 -6.938 0.000) 6.938 1.795 ( 0.000 8.048 0.000) 8.048 1.853 ( 0.000 -0.362 0.000) 0.362 1.856 ( 0.000 9.912 0.000) 9.912 1.874 ( 0.000 1.672 0.000) 1.672 1.916 ( 0.000 3.207 0.000) 3.207 1.973 ( 0.000 -5.433 0.000) 5.433 2.007 ( 0.000 -0.009 0.000) 0.009 2.066 ( 0.000 -0.518 0.000) 0.518 2.098 ( 0.000 2.378 0.000) 2.378 2.139 ( 0.000 2.263 0.000) 2.263 2.196 ( 0.000 -5.964 0.000) 5.964 2.311 ( 0.000 -4.813 0.000) 4.813 2.602 ( 0.000 -1.071 0.000) 1.071 2.604 ( 0.000 -3.413 0.000) 3.413 2.621 ( 0.000 0.289 0.000) 0.289 2.621 ( 0.000 -2.929 0.000) 2.929 2.646 ( 0.000 2.785 0.000) 2.785 2.651 ( 0.000 -2.591 0.000) 2.591 2.663 ( 0.000 1.604 0.000) 1.604 2.675 ( 0.000 4.040 0.000) 4.040 2.722 ( 0.000 3.165 0.000) 3.165 2.725 ( 0.000 2.821 0.000) 2.821 2.763 ( 0.000 -0.110 0.000) 0.110 2.772 ( 0.000 -2.546 0.000) 2.546 2.897 ( 0.000 2.466 0.000) 2.466 2.921 ( 0.000 1.100 0.000) 1.100 3.011 ( 0.000 -4.668 0.000) 4.668 3.015 ( 0.000 -0.722 0.000) 0.722 3.266 ( 0.000 5.679 0.000) 5.679 3.282 ( 0.000 5.884 0.000) 5.884 3.304 ( 0.000 3.644 0.000) 3.644 3.363 ( 0.000 2.114 0.000) 2.114 3.843 ( 0.000 -0.194 0.000) 0.194 3.889 ( 0.000 -0.084 0.000) 0.084 3.904 ( 0.000 -0.985 0.000) 0.985 3.907 ( 0.000 -0.157 0.000) 0.157 3.971 ( 0.000 -0.547 0.000) 0.547 4.009 ( 0.000 0.911 0.000) 0.911 4.138 ( 0.000 -2.839 0.000) 2.839 4.169 ( 0.000 0.486 0.000) 0.486 4.173 ( 0.000 0.574 0.000) 0.574 4.176 ( 0.000 -2.954 0.000) 2.954 4.263 ( 0.000 -2.013 0.000) 2.013 4.305 ( 0.000 -2.505 0.000) 2.505 ======================= Grid point 16 (11/36) ======================= q-point: ( 0.20 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.718 ( 2.069 9.081 0.000) 9.314 0.758 ( -3.987 11.059 0.000) 11.756 0.801 ( 1.059 1.699 0.000) 2.002 0.907 ( -3.343 5.013 0.000) 6.025 0.921 ( 3.941 5.526 0.000) 6.787 1.021 ( -2.519 4.660 0.000) 5.298 1.051 ( -3.850 0.764 0.000) 3.926 1.084 ( -6.253 2.195 0.000) 6.627 1.103 ( -0.165 2.684 0.000) 2.689 1.130 ( 0.145 1.749 0.000) 1.755 1.159 ( -0.054 6.191 0.000) 6.191 1.187 ( -0.912 4.623 0.000) 4.712 1.245 ( 2.454 4.780 0.000) 5.373 1.329 ( 1.298 2.004 0.000) 2.387 1.367 ( 0.267 3.738 0.000) 3.748 1.381 ( -3.482 -3.261 0.000) 4.771 1.389 ( -0.666 7.126 0.000) 7.157 1.430 ( -2.859 3.489 0.000) 4.510 1.472 ( -1.522 -0.411 0.000) 1.577 1.476 ( 1.802 2.767 0.000) 3.302 1.538 ( 0.123 2.191 0.000) 2.194 1.575 ( -0.911 4.137 0.000) 4.236 1.584 ( -2.359 -1.322 0.000) 2.704 1.604 ( -0.372 0.317 0.000) 0.488 1.663 ( -1.283 -0.517 0.000) 1.384 1.718 ( -0.225 4.835 0.000) 4.840 1.759 ( 1.951 4.505 0.000) 4.909 1.793 ( -0.029 6.920 0.000) 6.920 1.839 ( 3.881 7.462 0.000) 8.411 1.861 ( 8.522 -7.078 0.000) 11.078 1.900 ( -0.126 -0.939 0.000) 0.948 1.956 ( -2.885 -3.163 0.000) 4.281 1.976 ( 5.629 6.755 0.000) 8.793 1.985 ( 5.615 -1.047 0.000) 5.712 2.021 ( -1.456 0.523 0.000) 1.547 2.024 ( 3.719 -3.249 0.000) 4.938 2.124 ( 2.633 5.012 0.000) 5.662 2.153 ( 1.589 2.454 0.000) 2.923 2.264 ( 4.702 -5.854 0.000) 7.508 2.349 ( 3.044 -4.864 0.000) 5.738 2.538 ( -5.463 4.148 0.000) 6.859 2.558 ( -2.952 -3.736 0.000) 4.762 2.586 ( -3.125 -5.116 0.000) 5.995 2.590 ( -4.799 4.183 0.000) 6.366 2.644 ( 1.147 1.160 0.000) 1.631 2.646 ( 0.465 3.086 0.000) 3.121 2.674 ( 0.653 0.460 0.000) 0.799 2.690 ( 0.931 -1.509 0.000) 1.773 2.708 ( -0.908 3.331 0.000) 3.452 2.724 ( -0.005 1.308 0.000) 1.308 2.785 ( 2.049 -0.571 0.000) 2.127 2.821 ( 3.483 -3.144 0.000) 4.692 2.902 ( 0.258 1.489 0.000) 1.511 2.934 ( 0.661 0.066 0.000) 0.664 2.958 ( -4.668 -4.223 0.000) 6.295 2.973 ( -3.940 -0.639 0.000) 3.991 3.268 ( 0.256 5.500 0.000) 5.506 3.294 ( 1.052 5.357 0.000) 5.460 3.301 ( -0.323 3.852 0.000) 3.866 3.356 ( -0.540 2.654 0.000) 2.708 3.853 ( 0.929 -0.148 0.000) 0.941 3.893 ( 0.443 0.007 0.000) 0.444 3.912 ( 0.493 -0.088 0.000) 0.500 3.914 ( 0.942 -1.085 0.000) 1.437 3.960 ( -0.957 -0.623 0.000) 1.142 3.992 ( -1.463 0.695 0.000) 1.620 4.083 ( -3.487 -1.482 0.000) 3.789 4.083 ( -4.557 -0.519 0.000) 4.586 4.212 ( 1.994 -0.873 0.000) 2.177 4.224 ( 1.723 -1.445 0.000) 2.249 4.277 ( 0.827 -2.042 0.000) 2.203 4.304 ( -0.149 -2.359 0.000) 2.364 ======================= Grid point 17 (12/36) ======================= q-point: ( 0.40 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.702 ( -0.501 8.580 0.000) 8.594 0.729 ( -1.432 4.332 0.000) 4.562 0.833 ( 0.387 3.529 0.000) 3.550 0.847 ( -1.696 4.379 0.000) 4.696 0.939 ( -1.339 4.220 0.000) 4.427 0.956 ( -2.905 8.152 0.000) 8.654 0.999 ( 1.535 2.999 0.000) 3.369 1.043 ( 3.081 5.307 0.000) 6.137 1.076 ( -2.757 -0.564 0.000) 2.815 1.110 ( -3.464 5.711 0.000) 6.680 1.178 ( 2.627 3.410 0.000) 4.304 1.193 ( 0.923 4.551 0.000) 4.644 1.299 ( -1.008 1.514 0.000) 1.819 1.302 ( -2.532 -1.653 0.000) 3.024 1.345 ( 1.363 6.170 0.000) 6.318 1.364 ( 0.704 3.655 0.000) 3.722 1.377 ( 0.649 3.939 0.000) 3.992 1.413 ( -2.988 2.943 0.000) 4.194 1.474 ( 3.484 0.668 0.000) 3.547 1.509 ( -0.733 0.405 0.000) 0.837 1.519 ( -0.299 0.807 0.000) 0.861 1.527 ( -1.473 4.526 0.000) 4.759 1.545 ( 0.514 -2.901 0.000) 2.947 1.601 ( -3.131 -0.425 0.000) 3.160 1.662 ( 1.782 2.866 0.000) 3.375 1.698 ( -1.474 4.342 0.000) 4.585 1.781 ( 0.882 5.208 0.000) 5.282 1.791 ( -0.217 6.109 0.000) 6.113 1.868 ( -0.623 -1.714 0.000) 1.823 1.876 ( -1.970 -3.043 0.000) 3.625 1.957 ( 2.829 2.865 0.000) 4.027 1.994 ( -1.306 1.588 0.000) 2.056 2.032 ( 6.117 -5.513 0.000) 8.235 2.073 ( 2.404 -3.275 0.000) 4.063 2.083 ( 1.962 -0.803 0.000) 2.120 2.092 ( 1.433 1.649 0.000) 2.185 2.203 ( 5.731 7.500 0.000) 9.439 2.251 ( 7.929 8.594 0.000) 11.693 2.350 ( -2.811 1.787 0.000) 3.331 2.401 ( 0.249 -1.264 0.000) 1.289 2.412 ( -1.691 0.170 0.000) 1.699 2.471 ( -2.969 3.447 0.000) 4.550 2.499 ( -2.615 -4.351 0.000) 5.077 2.509 ( -4.310 -5.573 0.000) 7.045 2.660 ( 0.796 3.255 0.000) 3.351 2.679 ( -0.673 2.328 0.000) 2.423 2.698 ( 0.608 -1.224 0.000) 1.366 2.700 ( 0.179 -1.806 0.000) 1.814 2.704 ( 4.064 -0.886 0.000) 4.160 2.746 ( 2.692 1.394 0.000) 3.032 2.814 ( -1.496 -1.240 0.000) 1.943 2.830 ( -6.707 -3.497 0.000) 7.564 2.880 ( -0.189 -1.109 0.000) 1.125 2.896 ( -0.940 0.191 0.000) 0.959 2.897 ( 0.986 -0.762 0.000) 1.246 2.932 ( -0.941 -1.525 0.000) 1.792 3.277 ( 0.577 4.991 0.000) 5.024 3.290 ( -0.666 4.372 0.000) 4.422 3.320 ( 1.267 4.300 0.000) 4.482 3.342 ( -0.800 3.453 0.000) 3.544 3.880 ( 1.522 -0.059 0.000) 1.523 3.903 ( -0.052 0.105 0.000) 0.117 3.927 ( 0.871 0.351 0.000) 0.939 3.941 ( 1.358 -1.351 0.000) 1.916 3.943 ( 0.060 -1.023 0.000) 1.025 3.957 ( -1.734 0.393 0.000) 1.778 4.001 ( -2.603 -0.096 0.000) 2.605 4.013 ( -2.847 -1.011 0.000) 3.021 4.245 ( 1.134 -1.449 0.000) 1.840 4.251 ( 0.690 -1.683 0.000) 1.819 4.286 ( 0.238 -1.771 0.000) 1.787 4.296 ( -0.588 -1.984 0.000) 2.069 ======================= Grid point 20 (13/36) ======================= q-point: ( 0.00 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.838 ( 0.000 6.255 0.000) 6.255 0.931 ( 0.000 5.238 0.000) 5.238 0.937 ( 0.000 2.213 0.000) 2.213 0.999 ( 0.000 1.625 0.000) 1.625 1.003 ( 0.000 7.287 0.000) 7.287 1.079 ( 0.000 -0.333 0.000) 0.333 1.084 ( 0.000 1.545 0.000) 1.545 1.162 ( 0.000 -0.307 0.000) 0.307 1.163 ( 0.000 3.249 0.000) 3.249 1.176 ( 0.000 0.148 0.000) 0.148 1.220 ( 0.000 1.296 0.000) 1.296 1.284 ( 0.000 -2.564 0.000) 2.564 1.290 ( 0.000 6.628 0.000) 6.628 1.307 ( 0.000 0.956 0.000) 0.956 1.308 ( 0.000 -4.305 0.000) 4.305 1.410 ( 0.000 4.163 0.000) 4.163 1.506 ( 0.000 -0.305 0.000) 0.305 1.542 ( 0.000 3.578 0.000) 3.578 1.556 ( 0.000 3.247 0.000) 3.247 1.566 ( 0.000 0.882 0.000) 0.882 1.572 ( 0.000 -0.168 0.000) 0.168 1.575 ( 0.000 -2.679 0.000) 2.679 1.626 ( 0.000 -3.183 0.000) 3.183 1.635 ( 0.000 2.772 0.000) 2.772 1.648 ( 0.000 -2.681 0.000) 2.681 1.745 ( 0.000 10.981 0.000) 10.981 1.788 ( 0.000 8.082 0.000) 8.082 1.825 ( 0.000 -2.697 0.000) 2.697 1.830 ( 0.000 6.761 0.000) 6.761 1.876 ( 0.000 -1.495 0.000) 1.495 1.916 ( 0.000 3.292 0.000) 3.292 1.923 ( 0.000 0.482 0.000) 0.482 1.926 ( 0.000 1.271 0.000) 1.271 1.974 ( 0.000 -3.935 0.000) 3.935 2.033 ( 0.000 -3.216 0.000) 3.216 2.062 ( 0.000 2.899 0.000) 2.899 2.101 ( 0.000 -2.423 0.000) 2.423 2.219 ( 0.000 11.075 0.000) 11.075 2.224 ( 0.000 -3.902 0.000) 3.902 2.225 ( 0.000 7.114 0.000) 7.114 2.472 ( 0.000 -7.887 0.000) 7.887 2.476 ( 0.000 -8.756 0.000) 8.756 2.600 ( 0.000 1.434 0.000) 1.434 2.616 ( 0.000 0.923 0.000) 0.923 2.646 ( 0.000 -0.132 0.000) 0.132 2.700 ( 0.000 1.555 0.000) 1.555 2.703 ( 0.000 0.323 0.000) 0.323 2.741 ( 0.000 2.617 0.000) 2.617 2.750 ( 0.000 1.028 0.000) 1.028 2.760 ( 0.000 0.278 0.000) 0.278 2.768 ( 0.000 1.543 0.000) 1.543 2.779 ( 0.000 1.006 0.000) 1.006 2.899 ( 0.000 -6.534 0.000) 6.534 2.955 ( 0.000 2.886 0.000) 2.886 2.958 ( 0.000 2.246 0.000) 2.246 2.974 ( 0.000 -3.878 0.000) 3.878 3.389 ( 0.000 6.357 0.000) 6.357 3.396 ( 0.000 5.093 0.000) 5.093 3.409 ( 0.000 6.322 0.000) 6.322 3.417 ( 0.000 3.417 0.000) 3.417 3.842 ( 0.000 0.117 0.000) 0.117 3.877 ( 0.000 -0.934 0.000) 0.934 3.884 ( 0.000 -1.005 0.000) 1.005 3.891 ( 0.000 -1.228 0.000) 1.228 3.966 ( 0.000 0.264 0.000) 0.264 4.016 ( 0.000 0.098 0.000) 0.098 4.081 ( 0.000 -2.921 0.000) 2.921 4.116 ( 0.000 -3.050 0.000) 3.050 4.175 ( 0.000 0.025 0.000) 0.025 4.180 ( 0.000 0.076 0.000) 0.076 4.220 ( 0.000 -2.162 0.000) 2.162 4.253 ( 0.000 -2.709 0.000) 2.709 ======================= Grid point 21 (14/36) ======================= q-point: ( 0.20 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.858 ( 0.379 4.011 0.000) 4.029 0.879 ( -0.529 6.937 0.000) 6.957 0.921 ( -4.206 5.186 0.000) 6.677 0.980 ( 0.806 1.090 0.000) 1.356 1.005 ( -1.736 4.933 0.000) 5.229 1.079 ( -0.646 1.854 0.000) 1.963 1.081 ( 0.579 1.443 0.000) 1.555 1.130 ( -1.616 2.738 0.000) 3.180 1.140 ( -1.459 1.698 0.000) 2.239 1.154 ( -0.070 0.695 0.000) 0.699 1.235 ( 0.149 1.810 0.000) 1.817 1.290 ( -0.448 4.311 0.000) 4.335 1.306 ( 0.396 -3.443 0.000) 3.465 1.343 ( 1.951 -2.004 0.000) 2.797 1.357 ( 4.428 4.610 0.000) 6.393 1.418 ( -1.375 1.702 0.000) 2.188 1.481 ( -1.694 -2.836 0.000) 3.303 1.489 ( -4.880 4.190 0.000) 6.432 1.496 ( -0.431 1.665 0.000) 1.720 1.529 ( 0.715 3.116 0.000) 3.197 1.546 ( -2.600 -1.479 0.000) 2.992 1.584 ( -4.285 9.063 0.000) 10.025 1.609 ( 1.248 0.853 0.000) 1.512 1.699 ( 2.808 3.026 0.000) 4.128 1.712 ( -2.058 5.690 0.000) 6.051 1.730 ( 6.440 -3.627 0.000) 7.391 1.756 ( 1.078 3.493 0.000) 3.656 1.851 ( -1.544 0.995 0.000) 1.837 1.858 ( -0.685 0.429 0.000) 0.808 1.868 ( -0.428 -1.001 0.000) 1.088 1.891 ( -3.492 -4.340 0.000) 5.570 1.948 ( 2.547 1.011 0.000) 2.740 1.950 ( 5.448 -1.743 0.000) 5.720 1.983 ( 2.448 1.394 0.000) 2.817 2.034 ( 0.077 0.592 0.000) 0.597 2.084 ( 2.075 1.180 0.000) 2.387 2.164 ( 2.505 -4.463 0.000) 5.118 2.235 ( 1.717 -5.625 0.000) 5.881 2.262 ( 3.533 7.999 0.000) 8.745 2.284 ( 5.300 9.631 0.000) 10.993 2.429 ( -2.710 -7.357 0.000) 7.840 2.451 ( -2.626 -7.659 0.000) 8.097 2.590 ( -1.056 2.429 0.000) 2.649 2.624 ( 0.320 1.232 0.000) 1.273 2.656 ( 0.687 -0.427 0.000) 0.809 2.695 ( -1.055 2.327 0.000) 2.555 2.709 ( -2.424 2.716 0.000) 3.640 2.712 ( 0.478 0.865 0.000) 0.988 2.741 ( -0.834 0.250 0.000) 0.871 2.762 ( 0.713 -0.888 0.000) 1.139 2.767 ( -0.385 1.698 0.000) 1.741 2.798 ( 1.547 0.829 0.000) 1.755 2.876 ( -1.477 -4.288 0.000) 4.536 2.942 ( -2.684 -3.083 0.000) 4.087 2.943 ( -1.128 2.028 0.000) 2.321 2.953 ( -0.581 1.618 0.000) 1.719 3.387 ( -0.088 6.220 0.000) 6.221 3.393 ( -0.221 5.001 0.000) 5.005 3.413 ( 0.380 6.036 0.000) 6.048 3.422 ( 0.326 3.873 0.000) 3.887 3.852 ( 0.955 0.123 0.000) 0.963 3.882 ( 0.487 -0.945 0.000) 1.063 3.892 ( 0.799 -1.050 0.000) 1.319 3.897 ( 0.564 -1.221 0.000) 1.345 3.955 ( -0.992 0.263 0.000) 1.026 3.995 ( -1.777 -0.099 0.000) 1.779 4.047 ( -2.627 -2.065 0.000) 3.341 4.060 ( -3.747 -1.724 0.000) 4.124 4.196 ( 1.108 -0.729 0.000) 1.326 4.201 ( 1.264 -1.025 0.000) 1.627 4.231 ( 0.811 -2.358 0.000) 2.494 4.254 ( -0.010 -2.703 0.000) 2.703 ======================= Grid point 22 (15/36) ======================= q-point: ( 0.40 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.835 ( -0.593 6.028 0.000) 6.057 0.851 ( -2.163 6.096 0.000) 6.468 0.910 ( 1.556 4.490 0.000) 4.752 0.954 ( -2.612 5.531 0.000) 6.117 1.018 ( 2.947 3.074 0.000) 4.259 1.056 ( -1.288 1.064 0.000) 1.670 1.080 ( 0.312 5.352 0.000) 5.361 1.110 ( -1.525 4.668 0.000) 4.911 1.136 ( 1.994 1.825 0.000) 2.703 1.200 ( 3.754 0.100 0.000) 3.756 1.203 ( -3.172 2.862 0.000) 4.272 1.277 ( -2.049 1.526 0.000) 2.555 1.295 ( -0.634 0.661 0.000) 0.916 1.317 ( -4.014 1.931 0.000) 4.454 1.365 ( 0.438 -2.797 0.000) 2.831 1.385 ( -1.951 -0.871 0.000) 2.137 1.471 ( 0.299 4.546 0.000) 4.556 1.486 ( -1.089 3.134 0.000) 3.318 1.488 ( 1.620 0.236 0.000) 1.637 1.508 ( -0.513 0.655 0.000) 0.832 1.548 ( 2.936 6.699 0.000) 7.314 1.585 ( 3.392 5.465 0.000) 6.432 1.611 ( -1.282 2.343 0.000) 2.670 1.658 ( -3.105 7.700 0.000) 8.303 1.736 ( 0.844 5.157 0.000) 5.226 1.757 ( -1.312 2.313 0.000) 2.659 1.794 ( -1.242 -4.830 0.000) 4.987 1.810 ( -1.933 -3.242 0.000) 3.775 1.861 ( 0.867 1.731 0.000) 1.936 1.874 ( -0.185 0.489 0.000) 0.523 1.898 ( 6.734 -5.687 0.000) 8.814 1.983 ( -0.309 -3.056 0.000) 3.072 2.011 ( 0.613 0.822 0.000) 1.025 2.021 ( -0.324 1.270 0.000) 1.310 2.094 ( 3.502 -1.203 0.000) 3.703 2.111 ( 0.143 -0.587 0.000) 0.604 2.205 ( 4.274 -9.323 0.000) 10.256 2.287 ( 2.406 -7.317 0.000) 7.703 2.305 ( -1.973 -5.971 0.000) 6.288 2.351 ( -3.617 -7.843 0.000) 8.636 2.416 ( 4.845 7.748 0.000) 9.138 2.453 ( 5.699 5.641 0.000) 8.019 2.534 ( -4.649 6.404 0.000) 7.914 2.578 ( -5.116 5.220 0.000) 7.309 2.666 ( 0.303 -0.608 0.000) 0.680 2.676 ( -0.846 0.244 0.000) 0.880 2.682 ( 1.420 0.379 0.000) 1.470 2.717 ( -0.346 0.470 0.000) 0.584 2.738 ( -0.292 1.357 0.000) 1.388 2.743 ( -1.883 -1.053 0.000) 2.157 2.771 ( 1.704 0.824 0.000) 1.893 2.817 ( -1.057 0.399 0.000) 1.129 2.875 ( 1.124 -0.518 0.000) 1.238 2.899 ( 0.274 -0.902 0.000) 0.942 2.911 ( -1.839 0.941 0.000) 2.066 2.930 ( -1.607 0.469 0.000) 1.674 3.387 ( 0.032 5.823 0.000) 5.823 3.389 ( -0.171 5.312 0.000) 5.315 3.422 ( 0.376 5.331 0.000) 5.344 3.426 ( 0.008 4.545 0.000) 4.545 3.879 ( 1.405 0.002 0.000) 1.405 3.895 ( 0.362 -0.783 0.000) 0.862 3.915 ( 1.093 -1.238 0.000) 1.651 3.915 ( 1.024 -1.325 0.000) 1.675 3.933 ( -0.572 0.214 0.000) 0.611 3.954 ( -1.895 -0.366 0.000) 1.930 3.990 ( -2.325 -1.039 0.000) 2.547 3.992 ( -2.168 -1.226 0.000) 2.491 4.216 ( 0.657 -1.468 0.000) 1.609 4.219 ( 0.428 -1.561 0.000) 1.619 4.243 ( 0.344 -2.409 0.000) 2.433 4.250 ( -0.298 -2.549 0.000) 2.566 ======================= Grid point 25 (16/36) ======================= q-point: ( 0.00 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.902 ( 0.000 0.837 0.000) 0.837 0.924 ( 0.000 -1.840 0.000) 1.840 1.026 ( 0.000 1.258 0.000) 1.258 1.041 ( 0.000 5.554 0.000) 5.554 1.048 ( 0.000 -0.743 0.000) 0.743 1.096 ( 0.000 0.637 0.000) 0.637 1.158 ( 0.000 3.989 0.000) 3.989 1.168 ( 0.000 0.989 0.000) 0.989 1.185 ( 0.000 0.113 0.000) 0.113 1.200 ( 0.000 -0.147 0.000) 0.147 1.229 ( 0.000 -2.064 0.000) 2.064 1.244 ( 0.000 -2.452 0.000) 2.452 1.274 ( 0.000 3.971 0.000) 3.971 1.321 ( 0.000 0.338 0.000) 0.338 1.390 ( 0.000 3.746 0.000) 3.746 1.451 ( 0.000 0.595 0.000) 0.595 1.485 ( 0.000 -4.897 0.000) 4.897 1.488 ( 0.000 -0.260 0.000) 0.260 1.496 ( 0.000 -3.788 0.000) 3.788 1.517 ( 0.000 -3.145 0.000) 3.145 1.601 ( 0.000 1.978 0.000) 1.978 1.612 ( 0.000 0.627 0.000) 0.627 1.673 ( 0.000 2.489 0.000) 2.489 1.685 ( 0.000 7.115 0.000) 7.115 1.700 ( 0.000 0.376 0.000) 0.376 1.797 ( 0.000 2.490 0.000) 2.490 1.801 ( 0.000 -3.870 0.000) 3.870 1.879 ( 0.000 -4.509 0.000) 4.509 1.915 ( 0.000 0.700 0.000) 0.700 1.923 ( 0.000 -0.330 0.000) 0.330 1.932 ( 0.000 -0.602 0.000) 0.602 1.944 ( 0.000 5.097 0.000) 5.097 1.959 ( 0.000 -3.430 0.000) 3.430 1.992 ( 0.000 10.089 0.000) 10.089 2.000 ( 0.000 8.708 0.000) 8.708 2.036 ( 0.000 -3.883 0.000) 3.883 2.096 ( 0.000 1.341 0.000) 1.341 2.148 ( 0.000 -3.618 0.000) 3.618 2.267 ( 0.000 -7.990 0.000) 7.990 2.269 ( 0.000 -8.172 0.000) 8.172 2.434 ( 0.000 8.900 0.000) 8.900 2.468 ( 0.000 7.372 0.000) 7.372 2.637 ( 0.000 -1.009 0.000) 1.009 2.651 ( 0.000 3.127 0.000) 3.127 2.666 ( 0.000 3.587 0.000) 3.587 2.675 ( 0.000 -4.547 0.000) 4.547 2.701 ( 0.000 -1.399 0.000) 1.399 2.734 ( 0.000 -2.694 0.000) 2.694 2.778 ( 0.000 1.106 0.000) 1.106 2.779 ( 0.000 1.845 0.000) 1.845 2.786 ( 0.000 0.294 0.000) 0.294 2.789 ( 0.000 0.062 0.000) 0.062 2.796 ( 0.000 -1.550 0.000) 1.550 2.868 ( 0.000 -6.117 0.000) 6.117 2.994 ( 0.000 1.127 0.000) 1.127 2.996 ( 0.000 1.026 0.000) 1.026 3.478 ( 0.000 2.448 0.000) 2.448 3.479 ( 0.000 2.121 0.000) 2.121 3.493 ( 0.000 3.515 0.000) 3.515 3.504 ( 0.000 2.591 0.000) 2.591 3.849 ( 0.000 0.608 0.000) 0.608 3.861 ( 0.000 -0.403 0.000) 0.403 3.865 ( 0.000 -0.911 0.000) 0.911 3.867 ( 0.000 -0.968 0.000) 0.968 3.984 ( 0.000 1.530 0.000) 1.530 4.024 ( 0.000 0.926 0.000) 0.926 4.026 ( 0.000 -2.574 0.000) 2.574 4.059 ( 0.000 -2.538 0.000) 2.538 4.173 ( 0.000 0.045 0.000) 0.045 4.182 ( 0.000 0.369 0.000) 0.369 4.185 ( 0.000 -1.214 0.000) 1.214 4.204 ( 0.000 -1.965 0.000) 1.965 ======================= Grid point 26 (17/36) ======================= q-point: ( 0.20 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.935 ( 2.296 3.161 0.000) 3.907 0.965 ( 2.969 0.879 0.000) 3.096 0.994 ( -2.268 2.797 0.000) 3.601 1.028 ( -0.128 4.003 0.000) 4.005 1.036 ( -1.031 -1.261 0.000) 1.629 1.084 ( -1.183 -0.909 0.000) 1.492 1.157 ( -2.463 4.957 0.000) 5.535 1.161 ( -0.845 0.212 0.000) 0.871 1.170 ( 0.657 0.257 0.000) 0.705 1.177 ( -0.838 1.811 0.000) 1.995 1.240 ( -0.859 -0.415 0.000) 0.954 1.249 ( 2.206 -0.947 0.000) 2.401 1.281 ( 1.681 -3.431 0.000) 3.821 1.297 ( -3.813 -4.453 0.000) 5.863 1.392 ( -0.361 1.643 0.000) 1.682 1.417 ( 0.708 -0.423 0.000) 0.825 1.509 ( 1.004 0.556 0.000) 1.147 1.512 ( 3.787 4.510 0.000) 5.889 1.528 ( 1.506 -0.924 0.000) 1.767 1.595 ( 0.196 -0.250 0.000) 0.318 1.607 ( 0.712 3.992 0.000) 4.055 1.648 ( 0.341 3.365 0.000) 3.382 1.651 ( 2.597 0.925 0.000) 2.757 1.672 ( 2.626 1.644 0.000) 3.098 1.746 ( -4.728 -1.993 0.000) 5.131 1.756 ( 2.439 -5.184 0.000) 5.729 1.811 ( 0.744 0.417 0.000) 0.853 1.834 ( -0.728 -0.413 0.000) 0.837 1.863 ( -2.889 3.301 0.000) 4.387 1.893 ( -2.474 1.691 0.000) 2.996 1.930 ( 0.388 1.311 0.000) 1.367 1.934 ( -1.077 6.352 0.000) 6.442 1.980 ( -0.877 5.863 0.000) 5.929 2.019 ( 2.995 -4.110 0.000) 5.085 2.020 ( 0.300 -0.245 0.000) 0.387 2.061 ( 1.666 0.584 0.000) 1.766 2.096 ( -0.193 -0.080 0.000) 0.209 2.143 ( -0.139 -3.773 0.000) 3.776 2.208 ( -4.546 -9.245 0.000) 10.302 2.246 ( -2.557 -9.311 0.000) 9.656 2.479 ( 3.961 8.239 0.000) 9.141 2.504 ( 3.138 6.794 0.000) 7.484 2.653 ( 1.073 -0.129 0.000) 1.081 2.655 ( 0.128 3.644 0.000) 3.646 2.668 ( 0.404 2.994 0.000) 3.022 2.694 ( 1.408 -3.477 0.000) 3.751 2.707 ( 0.391 -1.139 0.000) 1.204 2.725 ( -0.702 -1.950 0.000) 2.073 2.755 ( -2.119 1.686 0.000) 2.708 2.766 ( -1.113 1.362 0.000) 1.759 2.775 ( -0.909 -0.472 0.000) 1.024 2.806 ( 1.416 0.156 0.000) 1.425 2.814 ( 1.889 -1.026 0.000) 2.149 2.850 ( -1.448 -5.500 0.000) 5.687 2.976 ( -1.692 1.075 0.000) 2.005 2.980 ( -1.477 0.685 0.000) 1.628 3.477 ( 0.071 2.811 0.000) 2.812 3.486 ( 0.461 1.867 0.000) 1.923 3.491 ( -0.196 3.563 0.000) 3.568 3.504 ( -0.015 2.417 0.000) 2.417 3.859 ( 0.890 0.540 0.000) 1.041 3.866 ( 0.497 -0.385 0.000) 0.629 3.873 ( 0.545 -0.992 0.000) 1.132 3.873 ( 0.771 -0.870 0.000) 1.163 3.971 ( -1.137 1.316 0.000) 1.739 3.998 ( -2.143 0.586 0.000) 2.221 4.005 ( -1.729 -2.050 0.000) 2.681 4.023 ( -2.807 -1.788 0.000) 3.328 4.185 ( 0.688 -0.398 0.000) 0.795 4.187 ( 0.372 0.002 0.000) 0.372 4.193 ( 0.581 -1.282 0.000) 1.407 4.205 ( 0.050 -1.896 0.000) 1.897 ======================= Grid point 27 (18/36) ======================= q-point: ( 0.40 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.952 ( -0.432 5.604 0.000) 5.620 0.955 ( -1.076 4.715 0.000) 4.837 1.002 ( 1.242 3.738 0.000) 3.939 1.018 ( -0.556 -0.377 0.000) 0.672 1.057 ( -0.418 -0.564 0.000) 0.702 1.083 ( -2.942 2.619 0.000) 3.939 1.085 ( 3.494 -3.144 0.000) 4.700 1.154 ( -2.885 -2.617 0.000) 3.895 1.178 ( 1.797 3.055 0.000) 3.544 1.207 ( -1.397 1.079 0.000) 1.765 1.213 ( 2.908 -0.491 0.000) 2.949 1.248 ( -0.748 -1.732 0.000) 1.887 1.296 ( 2.990 0.553 0.000) 3.041 1.327 ( 3.111 -1.419 0.000) 3.420 1.385 ( -2.026 2.353 0.000) 3.105 1.397 ( -3.876 1.008 0.000) 4.005 1.518 ( -0.165 1.854 0.000) 1.861 1.524 ( -0.957 3.171 0.000) 3.313 1.540 ( -0.005 0.671 0.000) 0.671 1.550 ( -1.794 2.636 0.000) 3.189 1.672 ( 4.120 1.125 0.000) 4.271 1.690 ( 0.910 3.706 0.000) 3.816 1.697 ( 1.685 3.404 0.000) 3.798 1.705 ( 1.566 -2.136 0.000) 2.648 1.743 ( 0.914 3.299 0.000) 3.423 1.779 ( 3.825 -1.068 0.000) 3.971 1.793 ( -3.835 3.587 0.000) 5.251 1.838 ( 0.506 -3.683 0.000) 3.717 1.848 ( -2.130 0.932 0.000) 2.325 1.865 ( 3.092 1.304 0.000) 3.355 1.881 ( -3.428 5.058 0.000) 6.110 1.939 ( -3.099 0.493 0.000) 3.138 1.985 ( 5.132 -3.910 0.000) 6.452 2.040 ( 1.277 -1.396 0.000) 1.892 2.056 ( 0.793 -3.260 0.000) 3.355 2.069 ( -0.766 0.613 0.000) 0.981 2.075 ( -1.587 0.094 0.000) 1.590 2.105 ( -5.003 -10.475 0.000) 11.608 2.155 ( 1.003 -5.648 0.000) 5.737 2.184 ( -2.361 -7.856 0.000) 8.203 2.578 ( 4.657 6.296 0.000) 7.831 2.585 ( 4.277 5.024 0.000) 6.598 2.644 ( -1.595 4.361 0.000) 4.644 2.669 ( -2.207 3.614 0.000) 4.235 2.670 ( 0.606 0.919 0.000) 1.101 2.688 ( -1.422 0.406 0.000) 1.478 2.709 ( -0.472 2.098 0.000) 2.151 2.717 ( 0.520 -1.309 0.000) 1.409 2.732 ( 0.538 -1.734 0.000) 1.815 2.739 ( -1.184 0.720 0.000) 1.385 2.761 ( 0.290 -2.118 0.000) 2.138 2.796 ( -2.213 -2.980 0.000) 3.712 2.864 ( 2.942 -0.152 0.000) 2.945 2.872 ( 3.089 -1.029 0.000) 3.256 2.927 ( -2.825 0.694 0.000) 2.909 2.935 ( -2.693 -0.074 0.000) 2.694 3.480 ( 0.254 3.257 0.000) 3.267 3.486 ( -0.277 3.529 0.000) 3.540 3.496 ( 0.410 1.795 0.000) 1.841 3.502 ( -0.187 2.057 0.000) 2.065 3.882 ( 0.981 0.299 0.000) 1.026 3.882 ( 0.840 -0.263 0.000) 0.880 3.890 ( 0.952 -1.029 0.000) 1.401 3.893 ( 0.859 -0.894 0.000) 1.240 3.945 ( -1.034 0.869 0.000) 1.351 3.952 ( -1.809 0.291 0.000) 1.832 3.966 ( -1.589 -1.266 0.000) 2.032 3.967 ( -1.936 -1.136 0.000) 2.244 4.194 ( 0.242 -0.516 0.000) 0.570 4.195 ( 0.196 -0.665 0.000) 0.693 4.202 ( 0.242 -1.449 0.000) 1.469 4.205 ( -0.076 -1.678 0.000) 1.680 ======================= Grid point 55 (19/36) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.234 ( 0.000 0.000 12.824) 12.824 0.235 ( 0.000 0.000 12.791) 12.791 0.441 ( 0.000 0.000 23.667) 23.667 0.454 ( 0.000 0.000 -11.268) 11.268 0.457 ( 0.000 0.000 -11.815) 11.815 0.803 ( 0.000 0.000 7.863) 7.863 0.835 ( 0.000 0.000 -18.720) 18.720 0.843 ( 0.000 0.000 7.532) 7.532 0.923 ( 0.000 0.000 -1.574) 1.574 0.931 ( 0.000 0.000 -6.435) 6.435 0.976 ( 0.000 0.000 1.583) 1.583 1.045 ( 0.000 0.000 -5.588) 5.588 1.059 ( 0.000 0.000 1.125) 1.125 1.059 ( 0.000 0.000 1.389) 1.389 1.143 ( 0.000 0.000 0.963) 0.963 1.173 ( 0.000 0.000 -2.453) 2.453 1.253 ( 0.000 0.000 1.252) 1.252 1.261 ( 0.000 0.000 0.027) 0.027 1.320 ( 0.000 0.000 2.157) 2.157 1.347 ( 0.000 0.000 2.068) 2.068 1.363 ( 0.000 0.000 -1.977) 1.977 1.373 ( 0.000 0.000 0.579) 0.579 1.507 ( 0.000 0.000 -1.135) 1.135 1.525 ( 0.000 0.000 -1.869) 1.869 1.629 ( 0.000 0.000 0.818) 0.818 1.661 ( 0.000 0.000 -2.058) 2.058 1.742 ( 0.000 0.000 7.915) 7.915 1.854 ( 0.000 0.000 -4.284) 4.284 1.953 ( 0.000 0.000 7.306) 7.306 1.967 ( 0.000 0.000 0.076) 0.076 1.968 ( 0.000 0.000 -0.028) 0.028 1.987 ( 0.000 0.000 3.951) 3.951 2.051 ( 0.000 0.000 -2.292) 2.292 2.081 ( 0.000 0.000 -4.774) 4.774 2.100 ( 0.000 0.000 0.111) 0.111 2.102 ( 0.000 0.000 -0.147) 0.147 2.229 ( 0.000 0.000 -1.843) 1.843 2.233 ( 0.000 0.000 -1.266) 1.266 2.251 ( 0.000 0.000 2.349) 2.349 2.298 ( 0.000 0.000 -2.183) 2.183 2.393 ( 0.000 0.000 0.079) 0.079 2.394 ( 0.000 0.000 -0.065) 0.065 2.450 ( 0.000 0.000 3.109) 3.109 2.500 ( 0.000 0.000 0.163) 0.163 2.504 ( 0.000 0.000 -0.173) 0.173 2.513 ( 0.000 0.000 -3.067) 3.067 2.729 ( 0.000 0.000 1.131) 1.131 2.754 ( 0.000 0.000 0.080) 0.080 2.755 ( 0.000 0.000 -0.077) 0.077 2.761 ( 0.000 0.000 -2.002) 2.002 2.839 ( 0.000 0.000 0.504) 0.504 2.843 ( 0.000 0.000 0.556) 0.556 2.885 ( 0.000 0.000 2.571) 2.571 2.934 ( 0.000 0.000 -2.052) 2.052 3.117 ( 0.000 0.000 0.419) 0.419 3.123 ( 0.000 0.000 -0.416) 0.416 3.151 ( 0.000 0.000 0.541) 0.541 3.161 ( 0.000 0.000 -0.215) 0.215 3.332 ( 0.000 0.000 0.988) 0.988 3.353 ( 0.000 0.000 -1.132) 1.132 3.771 ( 0.000 0.000 0.104) 0.104 3.773 ( 0.000 0.000 -0.115) 0.115 3.808 ( 0.000 0.000 0.101) 0.101 3.810 ( 0.000 0.000 -0.090) 0.090 3.898 ( 0.000 0.000 1.019) 1.019 3.922 ( 0.000 0.000 -1.488) 1.488 4.093 ( 0.000 0.000 2.846) 2.846 4.149 ( 0.000 0.000 -3.159) 3.159 4.260 ( 0.000 0.000 1.614) 1.614 4.283 ( 0.000 0.000 -0.808) 0.808 4.437 ( 0.000 0.000 0.190) 0.190 4.440 ( 0.000 0.000 -0.188) 0.188 ======================= Grid point 56 (20/36) ======================= q-point: ( 0.20 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.328 ( 8.774 0.000 7.892) 11.801 0.381 ( 10.450 0.000 7.059) 12.611 0.510 ( 4.773 0.000 -10.941) 11.937 0.530 ( 5.663 0.000 -8.681) 10.364 0.649 ( 15.317 0.000 15.303) 21.652 0.839 ( 4.677 0.000 4.367) 6.399 0.871 ( 2.222 0.000 5.267) 5.716 0.924 ( -0.028 0.000 -1.119) 1.119 0.937 ( -2.243 0.000 -2.773) 3.567 0.948 ( 5.286 0.000 -11.078) 12.275 0.984 ( 0.963 0.000 2.463) 2.644 1.010 ( -2.767 0.000 -0.842) 2.893 1.051 ( -0.632 0.000 -3.581) 3.636 1.065 ( 1.466 0.000 -5.681) 5.867 1.135 ( 3.847 0.000 4.726) 6.093 1.213 ( 4.001 0.000 -3.276) 5.171 1.230 ( -1.085 0.000 2.538) 2.760 1.263 ( -0.058 0.000 -1.283) 1.285 1.334 ( 1.350 0.000 2.058) 2.461 1.371 ( 0.878 0.000 -1.685) 1.900 1.378 ( 0.083 0.000 2.582) 2.583 1.411 ( 2.430 0.000 -0.786) 2.554 1.492 ( -1.512 0.000 1.034) 1.832 1.529 ( 2.292 0.000 -2.191) 3.171 1.587 ( -3.363 0.000 2.788) 4.369 1.657 ( 0.037 0.000 -4.405) 4.405 1.742 ( -0.356 0.000 6.808) 6.817 1.790 ( -10.936 0.000 0.171) 10.937 1.793 ( -11.174 0.000 -0.154) 11.176 1.856 ( -0.530 0.000 -5.195) 5.222 1.949 ( -0.279 0.000 5.407) 5.414 1.982 ( -2.363 0.000 3.777) 4.455 2.007 ( -1.326 0.000 1.311) 1.864 2.048 ( -4.227 0.000 -3.429) 5.444 2.138 ( -5.408 0.000 2.754) 6.069 2.205 ( -5.353 0.000 -4.308) 6.871 2.225 ( 6.813 0.000 0.646) 6.843 2.238 ( 6.785 0.000 -0.652) 6.817 2.254 ( 1.553 0.000 -0.613) 1.669 2.285 ( -0.053 0.000 -3.593) 3.594 2.384 ( -0.622 0.000 0.402) 0.740 2.393 ( -0.337 0.000 -0.573) 0.665 2.418 ( -5.429 0.000 2.924) 6.167 2.455 ( -3.667 0.000 -1.233) 3.868 2.512 ( 1.642 0.000 1.133) 1.995 2.533 ( 2.288 0.000 -0.981) 2.489 2.723 ( 0.228 0.000 0.753) 0.787 2.730 ( -2.147 0.000 0.309) 2.169 2.736 ( -1.859 0.000 -0.277) 1.879 2.748 ( 0.919 0.000 -2.028) 2.227 2.818 ( -1.567 0.000 1.390) 2.094 2.851 ( -0.831 0.000 -1.979) 2.146 2.918 ( 3.331 0.000 2.460) 4.141 2.961 ( 2.797 0.000 -1.764) 3.307 3.108 ( -1.041 0.000 0.361) 1.101 3.112 ( -0.549 0.000 -0.330) 0.641 3.168 ( 1.875 0.000 1.807) 2.604 3.206 ( 2.668 0.000 -1.752) 3.192 3.322 ( 2.787 0.000 6.937) 7.476 3.451 ( 1.588 0.000 -7.310) 7.481 3.771 ( 0.002 0.000 0.085) 0.085 3.773 ( -0.036 0.000 -0.092) 0.099 3.808 ( -0.015 0.000 0.080) 0.082 3.809 ( -0.049 0.000 -0.073) 0.088 3.930 ( 1.975 0.000 -0.946) 2.190 3.937 ( 1.142 0.000 -1.115) 1.596 4.077 ( -0.789 0.000 3.529) 3.616 4.129 ( -1.704 0.000 -2.067) 2.678 4.281 ( 1.539 0.000 1.147) 1.919 4.298 ( 1.306 0.000 -0.689) 1.477 4.387 ( -2.620 0.000 2.444) 3.583 4.413 ( -1.907 0.000 -0.636) 2.011 ======================= Grid point 57 (21/36) ======================= q-point: ( 0.40 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.544 ( 10.669 0.000 2.192) 10.892 0.576 ( 6.751 0.000 2.422) 7.172 0.627 ( 2.027 0.000 -2.711) 3.385 0.636 ( 6.154 0.000 -7.400) 9.625 0.785 ( -7.802 0.000 0.897) 7.853 0.826 ( -7.328 0.000 -3.667) 8.194 0.906 ( 0.784 0.000 0.436) 0.897 0.918 ( -0.507 0.000 -0.717) 0.878 0.963 ( 11.080 0.000 7.213) 13.221 1.001 ( 6.586 0.000 5.292) 8.448 1.023 ( 2.559 0.000 2.633) 3.672 1.062 ( -0.938 0.000 1.206) 1.528 1.070 ( -1.405 0.000 -2.142) 2.562 1.092 ( 2.151 0.000 -4.630) 5.105 1.239 ( 1.793 0.000 1.205) 2.161 1.259 ( 5.612 0.000 1.599) 5.836 1.264 ( -0.198 0.000 -1.289) 1.304 1.310 ( 3.809 0.000 -3.962) 5.496 1.376 ( -2.850 0.000 -1.450) 3.197 1.384 ( 0.334 0.000 -1.950) 1.978 1.394 ( 5.101 0.000 1.157) 5.231 1.415 ( 4.111 0.000 -1.012) 4.234 1.490 ( -0.030 0.000 3.607) 3.607 1.503 ( -2.733 0.000 3.247) 4.244 1.561 ( -10.151 0.000 0.379) 10.158 1.567 ( -9.727 0.000 -0.303) 9.731 1.631 ( 5.588 0.000 -1.274) 5.731 1.663 ( -0.339 0.000 -2.492) 2.515 1.728 ( -0.296 0.000 2.012) 2.034 1.798 ( -4.651 0.000 -1.203) 4.804 1.841 ( -5.008 0.000 -1.423) 5.206 1.879 ( -7.288 0.000 -2.663) 7.759 2.012 ( 2.721 0.000 2.435) 3.652 2.022 ( 1.327 0.000 1.295) 1.855 2.085 ( -0.981 0.000 1.848) 2.092 2.119 ( -3.236 0.000 -1.425) 3.536 2.265 ( -0.919 0.000 1.835) 2.053 2.275 ( -1.010 0.000 1.133) 1.518 2.332 ( 3.134 0.000 0.281) 3.146 2.335 ( -0.196 0.000 -0.173) 0.262 2.337 ( 2.786 0.000 -0.263) 2.798 2.369 ( -0.821 0.000 0.491) 0.957 2.375 ( -3.064 0.000 -3.452) 4.616 2.379 ( -1.068 0.000 -0.587) 1.218 2.573 ( 3.924 0.000 1.053) 4.063 2.595 ( 3.359 0.000 -1.246) 3.583 2.668 ( -3.527 0.000 0.793) 3.615 2.680 ( -3.289 0.000 -0.521) 3.330 2.731 ( 0.561 0.000 1.496) 1.597 2.748 ( -0.917 0.000 0.541) 1.065 2.801 ( 0.187 0.000 -1.292) 1.306 2.822 ( -1.523 0.000 -2.214) 2.687 3.001 ( 3.660 0.000 1.796) 4.077 3.027 ( 2.291 0.000 -0.838) 2.439 3.081 ( -1.077 0.000 0.562) 1.215 3.095 ( -1.251 0.000 -0.824) 1.498 3.213 ( 2.055 0.000 1.841) 2.759 3.238 ( 0.070 0.000 -0.166) 0.180 3.388 ( 3.089 0.000 1.891) 3.621 3.442 ( -1.818 0.000 -3.239) 3.714 3.771 ( 0.020 0.000 0.033) 0.039 3.772 ( -0.041 0.000 -0.034) 0.054 3.807 ( 0.007 0.000 0.029) 0.030 3.808 ( -0.046 0.000 -0.029) 0.055 3.959 ( 0.771 0.000 -0.948) 1.222 3.960 ( 0.742 0.000 -1.339) 1.530 4.071 ( 0.282 0.000 2.273) 2.291 4.091 ( -1.609 0.000 0.065) 1.610 4.314 ( 1.556 0.000 0.929) 1.812 4.331 ( 1.686 0.000 -0.750) 1.845 4.346 ( -1.506 0.000 1.398) 2.055 4.370 ( -1.989 0.000 -1.003) 2.228 ======================= Grid point 60 (22/36) ======================= q-point: ( 0.00 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.343 ( 0.000 8.160 8.516) 11.794 0.368 ( 0.000 10.559 6.822) 12.571 0.530 ( 0.000 6.219 -9.324) 11.208 0.531 ( 0.000 6.812 -8.137) 10.612 0.631 ( 0.000 15.660 14.398) 21.273 0.834 ( 0.000 3.941 6.567) 7.658 0.864 ( 0.000 3.779 1.806) 4.188 0.927 ( 0.000 7.301 -12.258) 14.268 0.973 ( 0.000 3.198 -2.790) 4.244 0.985 ( 0.000 3.993 -2.234) 4.575 1.039 ( 0.000 2.178 0.888) 2.353 1.054 ( 0.000 3.727 -0.990) 3.857 1.120 ( 0.000 1.421 2.818) 3.156 1.126 ( 0.000 9.455 1.502) 9.574 1.165 ( 0.000 5.274 -2.568) 5.866 1.177 ( 0.000 1.805 -3.138) 3.620 1.273 ( 0.000 -0.009 1.287) 1.287 1.287 ( 0.000 1.231 1.208) 1.724 1.309 ( 0.000 3.499 -0.719) 3.572 1.311 ( 0.000 -1.427 -2.521) 2.897 1.417 ( 0.000 2.471 2.917) 3.823 1.445 ( 0.000 6.058 0.229) 6.063 1.532 ( 0.000 1.442 -0.307) 1.474 1.550 ( 0.000 2.979 -2.257) 3.737 1.616 ( 0.000 -1.064 1.071) 1.510 1.651 ( 0.000 -0.918 -1.880) 2.092 1.738 ( 0.000 -0.115 5.512) 5.513 1.821 ( 0.000 -3.102 -4.032) 5.087 1.861 ( 0.000 -5.028 4.473) 6.730 1.924 ( 0.000 -2.851 -1.442) 3.195 1.940 ( 0.000 -1.593 5.440) 5.668 1.997 ( 0.000 -2.654 0.732) 2.753 2.013 ( 0.000 -5.067 1.427) 5.264 2.032 ( 0.000 -5.409 -0.096) 5.410 2.059 ( 0.000 1.104 -0.085) 1.108 2.089 ( 0.000 0.696 -3.121) 3.198 2.168 ( 0.000 -4.877 -0.975) 4.974 2.170 ( 0.000 -5.044 -2.267) 5.530 2.318 ( 0.000 4.522 1.050) 4.642 2.334 ( 0.000 2.315 -0.349) 2.342 2.445 ( 0.000 3.738 0.109) 3.740 2.446 ( 0.000 4.299 0.039) 4.299 2.502 ( 0.000 4.821 1.624) 5.087 2.534 ( 0.000 2.515 -1.721) 3.047 2.542 ( 0.000 3.211 0.052) 3.211 2.545 ( 0.000 3.284 -0.196) 3.290 2.645 ( 0.000 -1.872 1.941) 2.697 2.695 ( 0.000 -3.203 -3.185) 4.517 2.775 ( 0.000 -1.160 1.123) 1.614 2.799 ( 0.000 -1.614 -1.477) 2.188 2.849 ( 0.000 0.458 1.201) 1.286 2.859 ( 0.000 0.030 1.400) 1.400 2.881 ( 0.000 -0.480 0.460) 0.665 2.922 ( 0.000 -1.160 -2.165) 2.456 3.094 ( 0.000 -3.100 0.983) 3.252 3.105 ( 0.000 -1.333 -0.325) 1.372 3.153 ( 0.000 0.450 0.614) 0.761 3.163 ( 0.000 0.363 -0.313) 0.479 3.280 ( 0.000 -0.174 1.543) 1.553 3.294 ( 0.000 -2.004 -0.173) 2.012 3.826 ( 0.000 3.099 0.503) 3.140 3.831 ( 0.000 2.253 -0.120) 2.256 3.847 ( 0.000 2.533 1.504) 2.946 3.895 ( 0.000 1.350 -3.394) 3.653 3.920 ( 0.000 2.871 1.499) 3.239 3.964 ( 0.000 4.066 -3.304) 5.239 4.105 ( 0.000 1.243 0.006) 1.243 4.142 ( 0.000 -0.565 -2.835) 2.891 4.248 ( 0.000 -1.246 1.582) 2.013 4.269 ( 0.000 -1.325 -0.769) 1.532 4.381 ( 0.000 -3.776 2.652) 4.614 4.405 ( 0.000 -2.760 -0.533) 2.811 ======================= Grid point 61 (23/36) ======================= q-point: ( 0.20 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.368 ( 4.560 6.163 8.191) 11.219 0.436 ( 6.845 5.599 7.994) 11.920 0.539 ( 3.230 4.037 -9.950) 11.213 0.587 ( 5.085 5.061 -7.841) 10.628 0.779 ( 8.081 9.046 8.392) 14.750 0.851 ( 2.232 2.668 6.037) 6.968 0.907 ( -1.120 0.607 -3.400) 3.631 0.964 ( 0.002 2.658 -0.706) 2.750 0.977 ( 4.302 5.387 -1.448) 7.045 1.001 ( 0.683 4.782 -0.853) 4.905 1.023 ( -1.155 2.286 -1.168) 2.815 1.057 ( -0.912 1.603 -1.663) 2.483 1.088 ( -0.233 7.108 1.891) 7.359 1.138 ( -0.331 5.401 -2.475) 5.951 1.184 ( 3.145 4.765 0.774) 5.762 1.210 ( 0.697 2.521 -1.359) 2.948 1.257 ( 3.211 1.004 -0.109) 3.366 1.282 ( 1.980 1.730 -2.640) 3.726 1.337 ( 1.860 2.166 1.926) 3.444 1.370 ( 2.271 2.409 -1.520) 3.643 1.410 ( -0.344 2.611 2.437) 3.588 1.458 ( -0.543 3.263 -2.413) 4.094 1.521 ( -0.504 2.170 2.152) 3.097 1.565 ( 0.232 1.632 -2.156) 2.714 1.592 ( -0.107 1.857 3.243) 3.738 1.658 ( 0.171 -1.253 -2.107) 2.458 1.701 ( -6.044 -3.463 -0.359) 6.975 1.718 ( -9.006 -5.286 -0.803) 10.474 1.760 ( -2.976 0.216 5.267) 6.054 1.845 ( -1.587 -0.992 -3.784) 4.222 1.945 ( 0.843 -1.078 3.988) 4.216 1.982 ( -0.657 -1.634 0.260) 1.780 2.002 ( -0.995 0.961 2.880) 3.196 2.065 ( -1.832 0.200 -3.261) 3.746 2.133 ( 1.904 -3.573 2.095) 4.558 2.166 ( 2.193 -2.894 -1.418) 3.898 2.185 ( 0.188 -3.166 0.059) 3.172 2.210 ( 1.550 -2.697 -2.323) 3.882 2.259 ( -0.212 2.625 1.795) 3.187 2.305 ( -1.747 4.252 -3.021) 5.500 2.410 ( -4.514 0.738 2.188) 5.070 2.431 ( -2.017 1.050 -0.462) 2.320 2.456 ( -0.672 4.868 0.630) 4.954 2.470 ( -2.043 4.250 -0.175) 4.719 2.547 ( 1.546 3.057 0.769) 3.511 2.570 ( 1.549 2.626 -1.460) 3.380 2.691 ( 0.332 -1.576 -0.260) 1.631 2.711 ( 2.429 -1.651 -2.429) 3.811 2.764 ( -1.352 -0.327 2.097) 2.516 2.790 ( -1.344 -0.166 -0.504) 1.445 2.821 ( -2.000 1.757 1.088) 2.876 2.854 ( -1.907 0.890 -2.406) 3.196 2.909 ( 3.307 -0.924 2.602) 4.308 2.955 ( 2.929 -0.669 -1.989) 3.604 3.075 ( -1.213 -3.529 1.915) 4.194 3.101 ( -0.405 -1.463 -1.021) 1.829 3.166 ( 1.105 0.225 1.232) 1.670 3.194 ( 1.638 -0.453 -1.618) 2.347 3.284 ( 2.185 -1.827 4.044) 4.946 3.350 ( 2.448 -5.367 -2.880) 6.564 3.822 ( -0.275 3.343 0.559) 3.400 3.830 ( -0.102 2.460 -0.302) 2.480 3.845 ( -0.130 2.893 1.022) 3.071 3.875 ( -1.449 4.082 -1.779) 4.683 3.936 ( 1.052 0.624 -0.226) 1.244 3.957 ( -0.330 2.389 -2.240) 3.292 4.072 ( -1.716 -0.281 2.617) 3.142 4.117 ( -2.021 -1.062 -1.945) 2.999 4.270 ( 1.625 -1.060 1.068) 2.215 4.286 ( 1.359 -1.182 -0.655) 1.917 4.362 ( -1.287 -2.010 2.102) 3.180 4.388 ( -1.372 -2.147 -0.832) 2.681 ======================= Grid point 62 (24/36) ======================= q-point: ( 0.40 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.529 ( 8.714 1.397 2.476) 9.166 0.597 ( 5.816 2.870 -0.677) 6.521 0.661 ( 7.528 1.392 -0.780) 7.695 0.728 ( 6.127 6.122 -3.812) 9.464 0.784 ( -4.529 0.238 0.524) 4.565 0.812 ( -3.212 -2.521 -2.422) 4.747 0.890 ( -5.926 0.015 0.082) 5.927 0.921 ( -4.204 2.527 -2.313) 5.423 1.005 ( 1.859 -0.428 4.071) 4.496 1.013 ( 2.416 4.520 2.676) 5.782 1.040 ( -0.286 4.635 1.082) 4.768 1.054 ( -0.404 0.437 1.232) 1.368 1.128 ( 4.122 4.434 2.024) 6.384 1.169 ( 1.189 3.857 -2.348) 4.669 1.224 ( 2.291 0.218 -0.024) 2.302 1.245 ( 1.436 -0.875 -2.623) 3.116 1.344 ( 2.851 6.307 2.712) 7.434 1.373 ( 3.281 -0.499 1.464) 3.628 1.395 ( 1.243 5.220 -2.038) 5.740 1.407 ( 2.432 1.187 -1.744) 3.220 1.411 ( 0.918 2.564 -0.363) 2.747 1.429 ( 0.806 5.049 -2.067) 5.515 1.489 ( -4.069 -0.379 2.917) 5.021 1.499 ( -3.583 -0.570 1.117) 3.796 1.533 ( -3.479 0.386 1.774) 3.924 1.549 ( -5.402 -0.869 -0.429) 5.488 1.696 ( 4.519 3.172 -2.011) 5.877 1.717 ( 1.796 0.439 -3.601) 4.048 1.742 ( 2.565 5.362 3.203) 6.752 1.811 ( -0.440 1.747 -3.903) 4.298 1.909 ( -6.032 5.819 2.293) 8.689 1.951 ( -6.486 5.729 -2.038) 8.891 1.991 ( 0.982 -1.700 1.556) 2.505 1.999 ( 0.412 -1.835 0.646) 1.989 2.088 ( -1.708 1.014 1.999) 2.819 2.117 ( -3.162 -0.003 -1.170) 3.371 2.196 ( 0.168 -5.325 0.996) 5.420 2.202 ( -1.089 -3.285 0.635) 3.518 2.286 ( 0.459 -2.651 0.651) 2.768 2.302 ( -0.286 -2.724 -0.657) 2.817 2.398 ( 1.808 3.687 0.231) 4.113 2.413 ( 0.762 3.218 -1.285) 3.548 2.435 ( -0.611 4.678 0.333) 4.730 2.450 ( -0.833 5.061 -1.025) 5.230 2.608 ( 3.938 2.854 1.146) 4.996 2.629 ( 3.951 2.577 -1.107) 4.845 2.687 ( -1.453 0.216 1.478) 2.084 2.722 ( -2.498 1.475 -1.234) 3.152 2.727 ( -0.811 -0.558 1.508) 1.801 2.743 ( -2.458 1.542 0.110) 2.904 2.784 ( -0.393 -1.088 -1.074) 1.578 2.806 ( -2.056 -1.302 -2.555) 3.528 2.984 ( 3.230 -1.698 2.441) 4.390 3.018 ( 1.507 -1.188 -0.342) 1.949 3.054 ( -0.124 -3.078 0.908) 3.212 3.084 ( -1.356 -1.572 -1.600) 2.621 3.191 ( 1.153 -1.095 0.991) 1.873 3.208 ( -0.219 -1.699 -0.511) 1.787 3.344 ( 2.628 -3.678 1.408) 4.735 3.374 ( -0.164 -5.106 -1.613) 5.357 3.819 ( 0.053 3.744 0.221) 3.751 3.825 ( -0.405 3.530 -0.391) 3.575 3.843 ( 0.031 3.102 0.361) 3.123 3.850 ( -0.714 3.786 -0.305) 3.865 3.955 ( 0.599 -0.420 -0.955) 1.203 3.958 ( 0.201 -0.038 -1.122) 1.140 4.054 ( 0.025 -1.529 2.080) 2.581 4.074 ( -1.768 -1.583 -0.088) 2.374 4.304 ( 1.561 -0.969 0.820) 2.012 4.319 ( 1.601 -1.253 -0.609) 2.122 4.335 ( -1.251 -0.923 1.069) 1.886 4.355 ( -1.694 -1.359 -0.903) 2.352 ======================= Grid point 65 (25/36) ======================= q-point: ( 0.00 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.518 ( 0.000 9.178 3.613) 9.863 0.578 ( 0.000 9.883 -0.785) 9.914 0.678 ( 0.000 8.538 -3.731) 9.318 0.681 ( 0.000 7.700 -2.335) 8.047 0.889 ( 0.000 8.543 7.563) 11.410 0.970 ( 0.000 5.992 0.742) 6.038 0.984 ( 0.000 9.761 3.399) 10.336 1.031 ( 0.000 2.940 1.369) 3.243 1.041 ( 0.000 2.253 -0.206) 2.262 1.068 ( 0.000 5.829 -6.542) 8.762 1.108 ( 0.000 3.416 -1.369) 3.681 1.120 ( 0.000 3.001 -3.577) 4.669 1.213 ( 0.000 8.998 1.774) 9.171 1.233 ( 0.000 1.849 1.966) 2.698 1.248 ( 0.000 3.089 -0.915) 3.222 1.275 ( 0.000 2.412 -2.211) 3.272 1.349 ( 0.000 4.030 1.850) 4.434 1.368 ( 0.000 8.248 1.530) 8.389 1.392 ( 0.000 13.400 -0.763) 13.422 1.392 ( 0.000 5.057 -2.088) 5.471 1.488 ( 0.000 4.299 2.665) 5.058 1.528 ( 0.000 -1.103 -0.138) 1.111 1.581 ( 0.000 0.486 -1.165) 1.262 1.583 ( 0.000 5.981 -1.558) 6.181 1.624 ( 0.000 2.457 -0.597) 2.528 1.629 ( 0.000 -0.845 -0.376) 0.925 1.708 ( 0.000 -3.005 -0.042) 3.005 1.737 ( 0.000 -4.629 -3.065) 5.552 1.827 ( 0.000 0.415 6.933) 6.945 1.890 ( 0.000 -1.983 0.597) 2.071 1.895 ( 0.000 -4.268 0.724) 4.329 1.912 ( 0.000 -4.661 -0.465) 4.684 1.916 ( 0.000 -1.066 2.813) 3.009 1.971 ( 0.000 -0.650 -2.299) 2.389 2.058 ( 0.000 -5.523 -1.886) 5.836 2.064 ( 0.000 -1.583 -1.243) 2.013 2.097 ( 0.000 -0.874 0.121) 0.882 2.104 ( 0.000 0.899 -0.842) 1.232 2.335 ( 0.000 -2.784 2.491) 3.736 2.365 ( 0.000 -0.845 -0.939) 1.263 2.538 ( 0.000 5.386 0.332) 5.396 2.543 ( 0.000 5.235 -0.131) 5.237 2.592 ( 0.000 3.755 1.967) 4.239 2.601 ( 0.000 3.864 0.767) 3.939 2.611 ( 0.000 2.544 0.452) 2.583 2.620 ( 0.000 4.020 -1.051) 4.155 2.635 ( 0.000 0.727 -1.301) 1.491 2.649 ( 0.000 -0.490 -2.942) 2.982 2.729 ( 0.000 -3.284 0.786) 3.377 2.743 ( 0.000 -3.874 -0.629) 3.925 2.830 ( 0.000 -2.963 3.105) 4.292 2.837 ( 0.000 -1.710 1.503) 2.277 2.867 ( 0.000 0.128 -0.644) 0.656 2.895 ( 0.000 -1.019 -2.601) 2.793 3.040 ( 0.000 -1.901 1.068) 2.180 3.065 ( 0.000 -2.478 -1.539) 2.917 3.183 ( 0.000 2.918 0.497) 2.960 3.191 ( 0.000 2.846 -0.290) 2.860 3.284 ( 0.000 0.809 1.586) 1.781 3.310 ( 0.000 2.001 -1.111) 2.288 3.854 ( 0.000 0.074 0.769) 0.772 3.869 ( 0.000 1.006 -0.633) 1.189 3.890 ( 0.000 1.943 0.374) 1.979 3.904 ( 0.000 0.368 -1.191) 1.247 3.984 ( 0.000 2.431 1.359) 2.785 3.997 ( 0.000 0.037 0.565) 0.566 4.131 ( 0.000 1.144 -1.851) 2.176 4.135 ( 0.000 -0.061 -1.824) 1.826 4.214 ( 0.000 -2.017 1.455) 2.487 4.232 ( 0.000 -2.320 -0.449) 2.363 4.321 ( 0.000 -2.433 1.912) 3.094 4.347 ( 0.000 -2.779 -0.957) 2.939 ======================= Grid point 66 (26/36) ======================= q-point: ( 0.20 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.545 ( 1.056 9.755 4.513) 10.800 0.591 ( 2.463 9.590 5.301) 11.231 0.663 ( 0.260 7.489 -6.200) 9.726 0.718 ( 3.603 7.909 -6.286) 10.725 0.898 ( 0.193 3.364 4.944) 5.983 0.928 ( -2.568 4.364 2.591) 5.688 0.958 ( -2.551 4.271 -3.115) 5.870 1.005 ( -3.213 1.890 -3.815) 5.334 1.055 ( -0.294 3.219 1.662) 3.635 1.073 ( 1.637 3.973 1.821) 4.667 1.093 ( -0.758 2.955 0.919) 3.186 1.120 ( -1.014 3.199 -0.395) 3.380 1.207 ( 0.605 0.389 -0.031) 0.720 1.237 ( 1.124 4.255 -2.810) 5.222 1.261 ( -0.807 7.658 2.069) 7.973 1.284 ( -2.904 6.448 -0.128) 7.073 1.342 ( 4.402 4.747 -0.024) 6.474 1.369 ( 3.374 3.815 -1.969) 5.460 1.433 ( 1.298 6.622 2.489) 7.192 1.482 ( 0.345 4.006 3.066) 5.056 1.486 ( -0.155 6.381 -3.257) 7.166 1.525 ( 2.862 4.545 0.015) 5.371 1.545 ( -1.793 -1.579 1.594) 2.872 1.582 ( -2.764 3.946 0.307) 4.827 1.602 ( -1.806 0.627 -0.078) 1.914 1.626 ( -6.025 -2.341 -0.829) 6.516 1.662 ( 4.070 3.346 -1.913) 5.605 1.675 ( 0.215 -0.507 -2.801) 2.855 1.806 ( 0.403 2.212 3.599) 4.243 1.850 ( -0.068 2.202 -1.017) 2.426 1.924 ( 0.904 -0.563 1.543) 1.875 1.958 ( -0.199 -0.505 -1.337) 1.443 2.000 ( 2.432 -1.220 2.223) 3.514 2.035 ( -0.608 -4.106 -0.232) 4.157 2.060 ( 5.903 -5.658 -0.435) 8.188 2.071 ( 0.364 -0.259 -0.948) 1.048 2.122 ( 2.844 -3.584 1.125) 4.712 2.145 ( 3.733 -2.977 -1.214) 4.927 2.356 ( -0.409 2.051 0.902) 2.277 2.371 ( 1.222 1.278 -0.649) 1.883 2.454 ( -4.945 2.906 0.089) 5.736 2.461 ( -7.238 4.852 -0.772) 8.747 2.561 ( -1.361 5.145 1.281) 5.474 2.563 ( -1.275 3.809 0.725) 4.081 2.611 ( 1.303 2.600 -0.461) 2.944 2.618 ( 0.438 2.490 -0.961) 2.704 2.664 ( 0.482 -0.665 -0.029) 0.822 2.685 ( 1.605 -0.730 -2.318) 2.912 2.723 ( -1.098 -2.717 2.064) 3.584 2.748 ( 0.035 -3.154 -0.578) 3.206 2.846 ( 0.683 -0.180 0.881) 1.130 2.860 ( 1.145 -1.428 0.397) 1.873 2.887 ( 1.806 -0.469 1.039) 2.135 2.930 ( 2.571 -1.800 -2.299) 3.891 3.002 ( -3.139 -2.758 2.020) 4.641 3.041 ( -1.983 -4.209 -2.060) 5.088 3.191 ( 0.646 2.687 0.856) 2.893 3.208 ( 1.139 2.187 -0.991) 2.657 3.277 ( -0.200 0.863 1.954) 2.146 3.307 ( -0.150 0.783 -1.153) 1.402 3.861 ( 0.612 0.370 0.658) 0.972 3.872 ( 0.297 1.405 -0.395) 1.489 3.893 ( 0.279 2.021 0.394) 2.078 3.909 ( 0.493 0.455 -1.458) 1.605 3.971 ( -1.084 2.101 1.158) 2.632 3.988 ( -0.870 0.168 0.047) 0.888 4.074 ( -3.760 0.388 0.164) 3.784 4.094 ( -2.935 -1.055 -1.450) 3.439 4.243 ( 1.871 -1.501 0.804) 2.529 4.255 ( 1.575 -1.792 -0.453) 2.429 4.323 ( -0.041 -1.891 1.178) 2.228 4.342 ( -0.513 -2.309 -0.815) 2.502 ======================= Grid point 67 (27/36) ======================= q-point: ( 0.40 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.599 ( 5.694 5.419 4.429) 9.022 0.687 ( 4.703 4.621 2.867) 7.190 0.709 ( 3.563 4.723 -4.518) 7.444 0.773 ( -4.987 2.345 -1.777) 5.791 0.826 ( -0.901 3.418 -2.414) 4.281 0.848 ( -3.729 3.448 -0.285) 5.086 0.907 ( -2.592 2.037 -0.128) 3.299 0.959 ( -2.760 2.144 -1.862) 3.960 1.035 ( 0.436 2.601 2.705) 3.778 1.076 ( 1.411 1.696 0.453) 2.252 1.096 ( -0.202 3.259 1.123) 3.453 1.124 ( -0.802 3.228 -0.197) 3.332 1.240 ( 1.504 5.488 1.804) 5.970 1.253 ( 1.688 2.846 -1.119) 3.493 1.258 ( 0.691 5.020 -0.925) 5.151 1.280 ( 0.671 5.926 -1.670) 6.193 1.354 ( -1.469 -0.664 2.686) 3.133 1.397 ( -3.800 -0.693 -0.802) 3.945 1.448 ( 2.134 0.791 0.565) 2.345 1.471 ( 0.402 1.734 -1.398) 2.263 1.479 ( 0.666 4.477 2.009) 4.952 1.510 ( -0.266 4.407 -0.711) 4.472 1.531 ( -2.456 -0.403 0.506) 2.540 1.548 ( -1.304 3.020 -0.826) 3.392 1.593 ( 1.023 7.124 2.139) 7.508 1.607 ( 1.015 8.337 2.317) 8.713 1.686 ( 0.793 -0.499 -2.765) 2.919 1.712 ( -0.787 -0.159 -3.561) 3.650 1.871 ( 5.101 4.563 2.313) 7.224 1.904 ( 3.548 3.829 -1.352) 5.393 1.950 ( 0.000 -1.777 0.501) 1.847 1.955 ( 0.022 -0.707 -0.345) 0.787 1.997 ( 2.486 3.411 2.090) 4.710 2.040 ( 1.552 1.437 -2.234) 3.076 2.094 ( -0.945 -1.176 0.019) 1.509 2.106 ( 0.347 -1.134 -1.203) 1.690 2.174 ( -2.126 3.962 2.359) 5.077 2.205 ( 1.015 -1.372 -0.668) 1.833 2.250 ( -3.173 1.503 1.709) 3.904 2.273 ( -6.637 4.544 -0.716) 8.076 2.453 ( 2.625 1.206 0.120) 2.892 2.465 ( 3.026 0.858 -1.278) 3.395 2.521 ( -1.247 2.911 1.236) 3.399 2.542 ( -1.617 3.104 -1.047) 3.653 2.636 ( 1.447 -0.327 1.626) 2.200 2.666 ( 0.328 0.160 1.133) 1.191 2.679 ( 2.616 0.650 -0.303) 2.713 2.704 ( 0.877 -0.796 -1.773) 2.132 2.719 ( 2.292 -0.095 0.315) 2.316 2.743 ( 0.144 -1.987 -1.552) 2.525 2.808 ( -4.291 2.434 0.168) 4.936 2.819 ( -5.088 2.153 -1.336) 5.684 2.931 ( 1.779 -3.931 2.837) 5.164 2.955 ( -0.892 -4.231 3.038) 5.285 2.980 ( 1.811 -4.021 -2.217) 4.936 3.007 ( -1.064 -6.085 -2.429) 6.638 3.205 ( 0.616 2.534 0.594) 2.675 3.216 ( -0.342 2.397 -0.596) 2.494 3.290 ( 1.124 -0.659 1.076) 1.689 3.305 ( -0.207 -0.822 -0.484) 0.976 3.876 ( 0.649 1.314 0.258) 1.488 3.880 ( 0.325 1.957 -0.171) 1.991 3.902 ( 0.663 2.419 0.493) 2.556 3.917 ( -0.178 2.243 -0.954) 2.444 3.950 ( -0.420 0.262 0.164) 0.521 3.963 ( -1.274 0.439 -0.876) 1.608 4.019 ( -0.840 -1.667 1.410) 2.340 4.037 ( -2.160 -1.928 -0.422) 2.926 4.279 ( 1.404 -1.511 0.503) 2.123 4.286 ( 1.084 -1.837 -0.191) 2.141 4.315 ( -0.445 -1.108 0.381) 1.253 4.325 ( -1.016 -1.529 -0.569) 1.922 ======================= Grid point 70 (28/36) ======================= q-point: ( 0.00 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.697 ( 0.000 8.851 1.744) 9.021 0.757 ( 0.000 8.450 -4.501) 9.574 0.821 ( 0.000 6.048 0.781) 6.098 0.841 ( 0.000 6.991 -1.177) 7.090 1.002 ( 0.000 3.237 4.989) 5.947 1.064 ( 0.000 3.635 0.962) 3.760 1.086 ( 0.000 2.258 -0.384) 2.290 1.091 ( 0.000 3.102 -0.737) 3.188 1.146 ( 0.000 2.382 -2.068) 3.154 1.152 ( 0.000 6.447 0.632) 6.478 1.162 ( 0.000 2.778 0.750) 2.878 1.187 ( 0.000 1.542 -0.754) 1.716 1.265 ( 0.000 1.991 -0.285) 2.012 1.280 ( 0.000 3.943 -1.763) 4.319 1.338 ( 0.000 2.325 1.722) 2.893 1.379 ( 0.000 5.399 -3.021) 6.186 1.448 ( 0.000 -4.018 2.320) 4.640 1.479 ( 0.000 7.849 2.604) 8.270 1.503 ( 0.000 -1.397 -2.954) 3.268 1.524 ( 0.000 8.240 -1.830) 8.441 1.537 ( 0.000 -1.243 4.266) 4.443 1.581 ( 0.000 8.420 4.755) 9.670 1.612 ( 0.000 2.642 2.376) 3.553 1.636 ( 0.000 -1.547 -5.321) 5.541 1.641 ( 0.000 0.205 -0.505) 0.544 1.653 ( 0.000 2.212 -1.825) 2.868 1.749 ( 0.000 3.552 2.592) 4.398 1.767 ( 0.000 2.152 -0.916) 2.339 1.797 ( 0.000 2.737 -2.754) 3.883 1.800 ( 0.000 1.779 1.297) 2.201 1.862 ( 0.000 1.898 -0.909) 2.105 1.868 ( 0.000 -3.015 -3.152) 4.362 1.941 ( 0.000 2.211 2.332) 3.214 1.971 ( 0.000 -1.635 2.651) 3.115 1.987 ( 0.000 0.480 -1.955) 2.014 2.032 ( 0.000 -1.206 -2.978) 3.213 2.121 ( 0.000 2.787 1.434) 3.134 2.137 ( 0.000 2.567 -0.353) 2.592 2.243 ( 0.000 -5.700 3.662) 6.775 2.295 ( 0.000 -5.065 -1.862) 5.396 2.603 ( 0.000 -2.278 0.241) 2.290 2.605 ( 0.000 -1.801 -0.193) 1.811 2.616 ( 0.000 -2.312 0.929) 2.492 2.629 ( 0.000 -1.424 -0.493) 1.507 2.646 ( 0.000 0.472 -0.172) 0.502 2.651 ( 0.000 2.114 -0.823) 2.268 2.669 ( 0.000 2.062 1.532) 2.568 2.683 ( 0.000 3.375 0.140) 3.378 2.709 ( 0.000 2.931 -0.529) 2.979 2.715 ( 0.000 3.353 -0.666) 3.418 2.768 ( 0.000 -2.345 0.840) 2.490 2.783 ( 0.000 -3.174 -0.016) 3.174 2.896 ( 0.000 2.598 -0.034) 2.598 2.904 ( 0.000 1.824 -1.118) 2.139 3.012 ( 0.000 -3.120 0.055) 3.120 3.013 ( 0.000 -1.345 -0.131) 1.351 3.271 ( 0.000 5.754 0.463) 5.773 3.279 ( 0.000 5.840 -0.353) 5.851 3.321 ( 0.000 3.014 1.612) 3.417 3.350 ( 0.000 2.315 -1.336) 2.673 3.851 ( 0.000 -0.239 0.844) 0.877 3.872 ( 0.000 -0.314 -1.350) 1.386 3.906 ( 0.000 -0.474 0.086) 0.482 3.907 ( 0.000 -0.233 -0.061) 0.241 3.989 ( 0.000 -0.560 1.494) 1.595 4.008 ( 0.000 0.240 -0.410) 0.475 4.130 ( 0.000 -1.171 -0.230) 1.194 4.143 ( 0.000 -0.456 -1.578) 1.643 4.181 ( 0.000 -0.802 0.813) 1.142 4.189 ( 0.000 -1.464 0.065) 1.466 4.276 ( 0.000 -2.271 1.200) 2.569 4.296 ( 0.000 -2.482 -0.906) 2.642 ======================= Grid point 71 (29/36) ======================= q-point: ( 0.20 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.720 ( 1.237 8.053 1.215) 8.237 0.758 ( 1.438 5.923 -1.957) 6.402 0.815 ( -1.631 7.802 2.499) 8.354 0.870 ( 2.611 6.140 -3.320) 7.452 0.965 ( -2.771 3.862 4.986) 6.889 1.010 ( -5.319 3.983 -0.126) 6.646 1.037 ( -4.578 3.428 -2.737) 6.340 1.060 ( -3.255 3.472 -4.127) 6.299 1.107 ( -2.561 1.826 1.973) 3.713 1.137 ( -0.450 2.776 -0.416) 2.843 1.153 ( 0.175 2.561 1.141) 2.809 1.181 ( 0.750 4.045 -0.920) 4.216 1.269 ( 2.842 5.217 2.456) 6.429 1.317 ( 2.093 4.392 -2.241) 5.357 1.373 ( -2.695 2.381 1.575) 3.925 1.388 ( 2.286 0.995 1.525) 2.923 1.413 ( -3.217 3.665 -0.984) 4.975 1.435 ( 0.219 3.882 -2.205) 4.470 1.462 ( -1.289 0.430 3.525) 3.778 1.489 ( -3.377 0.144 1.302) 3.623 1.537 ( -1.487 -0.236 -1.332) 2.010 1.551 ( 0.136 0.840 -2.442) 2.586 1.589 ( -2.705 2.125 1.872) 3.916 1.635 ( -2.749 1.126 -2.405) 3.822 1.643 ( 1.760 2.709 3.671) 4.890 1.711 ( 2.050 4.239 -3.567) 5.907 1.751 ( 0.467 4.181 2.962) 5.145 1.800 ( 2.325 8.039 -1.479) 8.498 1.838 ( 3.068 4.238 0.815) 5.295 1.858 ( 3.059 -1.061 -1.560) 3.594 1.902 ( 4.860 -3.847 1.274) 6.328 1.941 ( 5.296 -1.440 -2.387) 5.985 1.966 ( -0.417 -0.984 1.097) 1.532 1.989 ( 1.653 1.246 -0.943) 2.274 2.006 ( 2.741 1.161 1.205) 3.212 2.039 ( 1.429 -2.553 -1.132) 3.137 2.126 ( 2.678 4.399 1.062) 5.258 2.147 ( 1.904 3.056 -0.807) 3.690 2.295 ( 3.800 -5.165 2.565) 6.906 2.334 ( 3.133 -4.929 -1.574) 6.049 2.539 ( -4.805 1.846 0.412) 5.164 2.554 ( -4.249 -0.141 -0.946) 4.355 2.582 ( -3.784 -1.473 0.297) 4.071 2.589 ( -3.436 0.198 -0.269) 3.453 2.651 ( 1.102 0.687 0.634) 1.445 2.656 ( 0.457 2.613 0.540) 2.707 2.674 ( 0.574 -0.027 0.317) 0.656 2.691 ( 0.416 1.179 -0.631) 1.400 2.713 ( -0.418 2.442 0.374) 2.505 2.718 ( 0.005 1.674 -0.227) 1.689 2.793 ( 2.359 -2.659 0.983) 3.688 2.815 ( 2.886 -3.917 -0.943) 4.956 2.899 ( -0.191 1.496 -0.121) 1.513 2.909 ( -0.481 0.268 -1.369) 1.476 2.970 ( -3.275 -1.928 0.554) 3.840 2.975 ( -3.347 -1.381 0.027) 3.620 3.274 ( 0.265 5.446 0.568) 5.482 3.285 ( 0.419 5.308 -0.608) 5.360 3.320 ( 0.018 3.454 1.478) 3.757 3.345 ( -0.351 2.820 -1.127) 3.057 3.860 ( 0.868 -0.195 0.780) 1.183 3.879 ( 0.694 -0.246 -1.212) 1.418 3.911 ( 0.521 -0.399 -0.035) 0.657 3.912 ( 0.538 -0.216 -0.084) 0.586 3.978 ( -0.949 -0.673 1.364) 1.793 3.993 ( -1.306 0.138 -0.184) 1.327 4.076 ( -3.826 -0.724 -0.406) 3.915 4.077 ( -3.874 -0.671 -0.473) 3.960 4.216 ( 1.881 -1.092 0.419) 2.215 4.223 ( 1.749 -1.367 -0.223) 2.231 4.284 ( 0.466 -2.166 0.717) 2.329 4.298 ( -0.002 -2.320 -0.673) 2.416 ======================= Grid point 72 (30/36) ======================= q-point: ( 0.40 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.732 ( 0.821 6.866 3.306) 7.664 0.773 ( -2.426 5.356 3.429) 6.807 0.814 ( 2.805 5.597 -2.096) 6.603 0.873 ( -2.877 2.568 -2.621) 4.663 0.904 ( -2.716 7.833 -0.416) 8.301 0.916 ( -2.019 4.335 2.891) 5.588 0.973 ( 1.418 3.913 -4.720) 6.293 1.019 ( -1.819 2.735 -5.255) 6.197 1.082 ( 0.761 3.120 3.582) 4.811 1.120 ( -1.481 3.588 0.356) 3.898 1.172 ( 0.992 3.862 0.559) 4.026 1.195 ( -0.235 3.889 -0.917) 4.002 1.311 ( 0.367 2.492 1.077) 2.739 1.321 ( 0.123 1.537 0.529) 1.630 1.358 ( -0.896 2.954 1.357) 3.372 1.382 ( -2.393 4.933 0.132) 5.484 1.387 ( 1.013 3.869 1.161) 4.164 1.417 ( -0.747 3.146 0.903) 3.357 1.442 ( 2.037 -1.384 -1.469) 2.868 1.484 ( -0.406 -0.346 -2.427) 2.485 1.529 ( 0.374 1.512 1.327) 2.046 1.540 ( -1.178 1.369 1.286) 2.217 1.548 ( -0.232 0.534 -0.336) 0.672 1.578 ( -2.369 1.118 -2.646) 3.724 1.680 ( 1.965 2.618 2.446) 4.086 1.716 ( -1.062 2.851 0.015) 3.042 1.769 ( 1.106 5.377 0.212) 5.493 1.795 ( -1.142 5.596 -0.592) 5.742 1.875 ( 1.135 -1.905 1.956) 2.957 1.909 ( -2.052 -2.064 1.885) 3.467 1.933 ( 1.576 1.445 -2.048) 2.960 1.963 ( -1.401 0.812 -2.739) 3.181 2.031 ( 4.584 -1.454 0.410) 4.826 2.052 ( 2.743 -0.235 -1.859) 3.322 2.089 ( 2.643 -1.679 0.637) 3.195 2.095 ( 2.228 -0.922 -0.059) 2.412 2.224 ( 6.427 7.056 1.860) 9.724 2.250 ( 7.314 7.452 -0.577) 10.457 2.365 ( -2.145 1.337 1.505) 2.942 2.395 ( 0.234 -1.302 -1.553) 2.040 2.417 ( -2.731 1.825 1.466) 3.596 2.448 ( -2.260 1.692 -1.793) 3.344 2.503 ( -3.355 -4.628 0.259) 5.722 2.509 ( -4.003 -5.240 -0.186) 6.597 2.664 ( 0.543 1.982 0.605) 2.142 2.678 ( -0.509 0.344 -0.543) 0.820 2.699 ( 1.217 0.459 0.620) 1.441 2.707 ( 0.011 0.830 0.479) 0.958 2.711 ( 2.601 -0.272 0.373) 2.642 2.726 ( 2.525 1.244 -1.536) 3.207 2.817 ( -2.804 -2.441 0.344) 3.734 2.827 ( -5.162 -3.522 -0.555) 6.274 2.878 ( 0.412 0.259 -0.043) 0.488 2.882 ( 2.073 -1.337 -0.414) 2.501 2.917 ( -1.369 -0.254 0.978) 1.702 2.930 ( -1.301 -1.198 -0.361) 1.805 3.281 ( 0.369 4.887 0.391) 4.916 3.288 ( -0.198 4.618 -0.300) 4.632 3.327 ( 0.572 3.876 0.612) 3.965 3.338 ( -0.415 3.498 -0.503) 3.559 3.884 ( 1.224 -0.063 0.456) 1.308 3.895 ( 0.458 -0.028 -0.694) 0.832 3.927 ( 1.082 -0.009 0.092) 1.086 3.932 ( 1.270 -0.357 -0.370) 1.370 3.957 ( -1.000 -0.762 0.636) 1.408 3.961 ( -1.472 -0.140 0.214) 1.494 4.001 ( -2.385 -0.349 0.118) 2.413 4.008 ( -2.539 -0.961 -0.478) 2.756 4.248 ( 1.035 -1.541 0.242) 1.872 4.251 ( 0.827 -1.667 -0.058) 1.862 4.287 ( -0.016 -1.797 0.171) 1.805 4.292 ( -0.433 -1.915 -0.324) 1.989 ======================= Grid point 75 (31/36) ======================= q-point: ( 0.00 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.865 ( 0.000 7.473 2.668) 7.935 0.898 ( 0.000 3.837 -1.957) 4.307 0.906 ( 0.000 2.987 -1.337) 3.272 0.943 ( 0.000 5.145 -4.443) 6.798 1.042 ( 0.000 1.369 4.191) 4.408 1.120 ( 0.000 1.322 2.074) 2.459 1.128 ( 0.000 2.128 -2.524) 3.301 1.150 ( 0.000 1.967 -0.882) 2.156 1.170 ( 0.000 0.480 1.750) 1.815 1.171 ( 0.000 0.755 0.349) 0.832 1.185 ( 0.000 0.137 1.484) 1.491 1.261 ( 0.000 1.872 -3.623) 4.078 1.317 ( 0.000 2.439 2.312) 3.360 1.333 ( 0.000 -1.431 2.552) 2.926 1.371 ( 0.000 -1.429 5.115) 5.311 1.391 ( 0.000 3.375 -0.574) 3.424 1.456 ( 0.000 1.471 -5.867) 6.048 1.468 ( 0.000 -0.512 -4.819) 4.846 1.537 ( 0.000 1.879 0.713) 2.010 1.561 ( 0.000 -1.548 -1.529) 2.176 1.592 ( 0.000 1.211 1.638) 2.037 1.624 ( 0.000 0.632 -1.784) 1.893 1.633 ( 0.000 0.749 5.810) 5.858 1.670 ( 0.000 1.544 3.003) 3.376 1.693 ( 0.000 -1.868 2.263) 2.934 1.735 ( 0.000 5.470 -2.373) 5.962 1.784 ( 0.000 7.311 -0.410) 7.322 1.789 ( 0.000 3.838 -3.635) 5.287 1.801 ( 0.000 2.948 -2.150) 3.649 1.810 ( 0.000 -0.684 -1.620) 1.759 1.938 ( 0.000 -0.753 1.699) 1.858 1.946 ( 0.000 0.630 1.833) 1.938 1.970 ( 0.000 4.911 3.727) 6.166 1.997 ( 0.000 -0.325 -0.108) 0.342 1.999 ( 0.000 -2.367 -2.611) 3.524 2.039 ( 0.000 4.141 -2.690) 4.938 2.136 ( 0.000 -4.260 3.591) 5.572 2.196 ( 0.000 -2.268 -2.451) 3.339 2.226 ( 0.000 7.236 0.089) 7.237 2.227 ( 0.000 7.018 0.070) 7.018 2.473 ( 0.000 -8.143 0.119) 8.144 2.475 ( 0.000 -8.564 -0.065) 8.564 2.610 ( 0.000 1.408 0.696) 1.571 2.614 ( 0.000 1.104 0.009) 1.104 2.676 ( 0.000 -0.475 2.793) 2.834 2.689 ( 0.000 0.420 -0.649) 0.773 2.693 ( 0.000 1.105 -0.683) 1.299 2.727 ( 0.000 -0.083 -2.329) 2.331 2.751 ( 0.000 1.231 0.358) 1.282 2.760 ( 0.000 1.297 -0.621) 1.438 2.762 ( 0.000 2.131 0.610) 2.217 2.774 ( 0.000 1.896 -0.562) 1.977 2.920 ( 0.000 -4.480 1.975) 4.896 2.951 ( 0.000 0.804 -0.872) 1.186 2.960 ( 0.000 1.565 0.142) 1.571 2.964 ( 0.000 -2.315 -0.644) 2.403 3.396 ( 0.000 6.300 0.611) 6.329 3.400 ( 0.000 4.671 0.442) 4.692 3.405 ( 0.000 6.297 -0.386) 6.309 3.411 ( 0.000 3.823 -0.605) 3.870 3.848 ( 0.000 -0.008 0.661) 0.661 3.864 ( 0.000 -0.408 -1.011) 1.090 3.887 ( 0.000 -1.199 0.178) 1.212 3.890 ( 0.000 -1.227 -0.136) 1.235 3.982 ( 0.000 -0.044 1.420) 1.420 4.006 ( 0.000 -0.143 -1.081) 1.090 4.087 ( 0.000 -2.598 0.752) 2.705 4.105 ( 0.000 -2.673 -1.020) 2.861 4.177 ( 0.000 -0.098 0.180) 0.205 4.180 ( 0.000 -0.125 -0.091) 0.155 4.229 ( 0.000 -2.316 0.905) 2.487 4.246 ( 0.000 -2.594 -0.760) 2.703 ======================= Grid point 76 (32/36) ======================= q-point: ( 0.20 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.854 ( -1.104 4.759 -0.184) 4.889 0.868 ( 0.072 6.557 -1.235) 6.673 0.929 ( 0.451 2.723 0.532) 2.811 0.946 ( -0.762 3.512 -0.393) 3.615 1.033 ( -1.121 2.566 1.722) 3.287 1.085 ( -2.521 2.997 -1.188) 4.092 1.101 ( -2.256 2.895 -0.544) 3.710 1.124 ( -1.665 2.635 -0.718) 3.198 1.152 ( -1.244 2.844 3.530) 4.701 1.177 ( 1.283 0.707 2.370) 2.786 1.199 ( 1.223 2.334 -1.819) 3.202 1.255 ( -0.143 2.361 -3.302) 4.061 1.319 ( 1.068 -1.602 1.024) 2.181 1.346 ( -0.197 -1.844 -0.545) 1.933 1.382 ( 0.076 0.041 1.069) 1.073 1.409 ( -0.441 1.155 -0.319) 1.277 1.449 ( 1.211 1.074 -0.781) 1.797 1.474 ( -1.111 2.956 -1.675) 3.575 1.517 ( -2.020 2.678 2.226) 4.026 1.541 ( 0.094 1.924 0.074) 1.928 1.556 ( -3.145 2.559 1.905) 4.480 1.603 ( -1.661 5.058 -1.157) 5.448 1.650 ( 0.515 3.257 3.114) 4.535 1.687 ( -2.330 4.017 -0.493) 4.670 1.702 ( 3.498 -2.191 0.640) 4.177 1.717 ( -0.360 4.817 0.707) 4.882 1.749 ( 1.101 -4.176 -3.840) 5.779 1.768 ( 0.390 0.776 -3.742) 3.842 1.858 ( 3.466 1.040 2.029) 4.149 1.894 ( 2.120 -1.451 0.361) 2.594 1.924 ( 2.123 -0.504 -0.422) 2.222 1.950 ( -1.267 0.402 1.383) 1.918 1.967 ( -0.085 1.883 -0.541) 1.961 1.990 ( 0.535 -0.467 0.742) 1.027 2.031 ( 0.884 0.772 1.097) 1.607 2.068 ( 2.488 1.346 -1.660) 3.280 2.174 ( 2.726 -4.077 1.424) 5.107 2.212 ( 2.220 -4.548 -2.184) 5.512 2.272 ( 3.936 7.035 0.825) 8.103 2.283 ( 4.796 8.095 -0.287) 9.414 2.433 ( -2.915 -7.495 0.397) 8.052 2.443 ( -2.890 -7.660 -0.694) 8.216 2.603 ( -0.880 2.095 1.163) 2.553 2.620 ( -0.110 1.389 -0.516) 1.486 2.674 ( -0.136 0.076 1.696) 1.703 2.693 ( -1.256 2.107 -0.484) 2.500 2.695 ( -0.189 1.348 -0.063) 1.363 2.717 ( -0.068 0.377 -1.371) 1.423 2.733 ( -1.129 0.379 0.385) 1.252 2.748 ( -0.081 0.256 -1.005) 1.040 2.777 ( 0.907 1.505 0.825) 1.941 2.792 ( 1.445 1.340 -0.645) 2.074 2.894 ( -1.948 -3.304 1.687) 4.190 2.925 ( -2.388 -1.899 -1.444) 3.376 2.950 ( -1.113 0.568 0.289) 1.283 2.953 ( -0.735 1.198 -0.067) 1.407 3.392 ( -0.232 5.960 0.342) 5.974 3.395 ( -0.301 5.183 0.057) 5.192 3.413 ( 0.495 5.567 0.054) 5.589 3.418 ( 0.425 4.343 -0.399) 4.381 3.858 ( 0.899 -0.002 0.593) 1.077 3.872 ( 0.737 -0.418 -0.879) 1.221 3.893 ( 0.571 -1.194 0.105) 1.328 3.895 ( 0.549 -1.225 -0.147) 1.351 3.969 ( -1.086 -0.093 1.260) 1.666 3.989 ( -1.479 -0.239 -0.756) 1.678 4.048 ( -2.960 -1.812 0.206) 3.477 4.055 ( -3.496 -1.667 -0.453) 3.900 4.198 ( 1.183 -0.847 0.143) 1.462 4.200 ( 1.252 -0.986 -0.081) 1.596 4.237 ( 0.532 -2.441 0.560) 2.560 4.248 ( 0.134 -2.616 -0.557) 2.678 ======================= Grid point 77 (33/36) ======================= q-point: ( 0.40 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.847 ( 0.801 5.292 1.867) 5.668 0.879 ( -1.210 4.070 1.510) 4.507 0.915 ( 0.655 4.498 -1.191) 4.699 0.937 ( -0.306 3.782 -1.106) 3.952 0.999 ( -0.712 3.989 1.371) 4.278 1.034 ( -3.162 4.792 -0.612) 5.774 1.071 ( 0.536 5.254 -2.994) 6.071 1.095 ( -1.521 5.235 -2.600) 6.040 1.159 ( 1.947 3.456 3.565) 5.333 1.200 ( -1.094 3.743 -0.393) 3.919 1.219 ( 2.351 0.613 1.329) 2.770 1.256 ( -0.524 1.610 -1.969) 2.597 1.312 ( -0.965 -2.353 1.862) 3.152 1.340 ( -2.687 0.989 0.662) 2.939 1.357 ( 0.220 -2.650 -0.022) 2.659 1.379 ( -1.577 -0.770 -0.886) 1.966 1.467 ( 1.821 1.796 -0.181) 2.565 1.479 ( 0.095 1.037 -0.741) 1.278 1.493 ( -0.393 3.601 0.531) 3.661 1.499 ( -0.402 3.214 -0.294) 3.253 1.540 ( -1.073 4.570 0.633) 4.737 1.572 ( -2.443 4.098 -2.642) 5.453 1.643 ( 2.144 6.895 3.358) 7.964 1.688 ( -1.109 7.670 -0.578) 7.771 1.714 ( 1.879 1.209 1.307) 2.588 1.745 ( -0.731 0.335 0.372) 0.886 1.782 ( 1.743 -3.271 -2.467) 4.452 1.798 ( 1.073 -1.717 -2.843) 3.490 1.875 ( -0.582 0.221 3.104) 3.165 1.889 ( -2.005 -0.526 3.595) 4.150 1.960 ( 2.350 -0.856 0.373) 2.528 1.971 ( 1.217 -0.545 -2.209) 2.580 1.984 ( 1.113 0.225 -0.292) 1.172 2.035 ( 0.219 -2.341 2.544) 3.464 2.056 ( 3.544 -2.020 -2.547) 4.810 2.098 ( -0.071 -0.774 -2.210) 2.343 2.231 ( 3.666 -8.180 2.331) 9.263 2.271 ( 2.797 -7.421 -1.751) 8.122 2.317 ( -2.602 -6.810 1.196) 7.388 2.340 ( -3.399 -7.715 -1.150) 8.508 2.423 ( 5.175 7.487 0.769) 9.133 2.441 ( 5.569 6.508 -1.093) 8.635 2.546 ( -4.823 6.160 1.133) 7.905 2.567 ( -5.072 5.579 -1.066) 7.615 2.670 ( 0.039 -0.020 0.279) 0.282 2.675 ( -0.171 0.428 -0.212) 0.507 2.686 ( 0.477 -0.151 0.799) 0.943 2.709 ( -0.960 -0.676 -1.356) 1.794 2.739 ( 1.160 1.122 1.298) 2.071 2.762 ( 1.528 0.270 -0.936) 1.812 2.772 ( -1.669 0.594 1.913) 2.607 2.804 ( -1.358 0.406 -1.385) 1.982 2.880 ( 1.003 -0.410 0.513) 1.199 2.891 ( 0.530 -0.343 -0.604) 0.874 2.919 ( -1.744 0.341 0.573) 1.867 2.927 ( -1.676 0.362 -0.335) 1.747 3.388 ( -0.052 5.684 0.143) 5.686 3.390 ( -0.159 5.408 0.029) 5.411 3.422 ( 0.324 5.140 0.042) 5.151 3.424 ( 0.124 4.732 -0.178) 4.737 3.882 ( 1.233 -0.058 0.378) 1.291 3.891 ( 0.705 -0.372 -0.440) 0.911 3.911 ( 1.015 -1.210 -0.083) 1.581 3.913 ( 0.950 -1.314 -0.212) 1.635 3.945 ( -0.928 -0.237 0.815) 1.258 3.954 ( -1.614 -0.394 -0.148) 1.668 3.988 ( -2.213 -1.050 -0.115) 2.452 3.989 ( -2.208 -1.119 -0.204) 2.484 4.218 ( 0.599 -1.516 0.129) 1.635 4.219 ( 0.493 -1.562 -0.023) 1.638 4.244 ( 0.172 -2.424 0.122) 2.433 4.248 ( -0.154 -2.497 -0.224) 2.512 ======================= Grid point 80 (34/36) ======================= q-point: ( 0.00 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.906 ( 0.000 -0.246 0.240) 0.344 0.909 ( 0.000 -0.600 -0.536) 0.804 1.021 ( 0.000 5.292 -0.860) 5.362 1.044 ( 0.000 2.658 -3.112) 4.093 1.071 ( 0.000 2.042 4.435) 4.883 1.117 ( 0.000 -1.131 4.732) 4.865 1.165 ( 0.000 1.864 -3.486) 3.953 1.169 ( 0.000 0.782 0.014) 0.782 1.178 ( 0.000 0.286 0.229) 0.366 1.188 ( 0.000 -0.112 -1.115) 1.121 1.209 ( 0.000 1.779 0.890) 1.990 1.270 ( 0.000 -0.759 1.147) 1.376 1.278 ( 0.000 -3.310 -4.134) 5.296 1.286 ( 0.000 -2.085 0.746) 2.214 1.412 ( 0.000 2.774 2.522) 3.749 1.424 ( 0.000 1.307 -1.079) 1.695 1.461 ( 0.000 -0.072 -1.863) 1.864 1.480 ( 0.000 -0.452 -1.310) 1.385 1.524 ( 0.000 -2.253 2.236) 3.174 1.536 ( 0.000 -2.055 0.920) 2.251 1.611 ( 0.000 2.617 0.555) 2.675 1.624 ( 0.000 0.800 -0.346) 0.872 1.655 ( 0.000 0.155 0.076) 0.173 1.679 ( 0.000 -1.930 -0.391) 1.969 1.743 ( 0.000 4.852 1.179) 4.994 1.746 ( 0.000 2.307 -1.970) 3.034 1.791 ( 0.000 -0.066 0.929) 0.932 1.834 ( 0.000 -1.749 -2.896) 3.383 1.928 ( 0.000 2.272 -0.894) 2.442 1.933 ( 0.000 -0.661 -1.243) 1.408 1.962 ( 0.000 0.378 2.471) 2.499 1.972 ( 0.000 1.955 2.241) 2.974 1.976 ( 0.000 -0.967 2.613) 2.786 1.993 ( 0.000 8.689 -0.234) 8.692 2.004 ( 0.000 5.637 0.780) 5.691 2.027 ( 0.000 -3.004 -1.116) 3.204 2.089 ( 0.000 -0.184 0.157) 0.242 2.123 ( 0.000 -3.323 -2.481) 4.147 2.269 ( 0.000 -7.972 0.099) 7.972 2.269 ( 0.000 -8.074 0.021) 8.074 2.438 ( 0.000 8.314 0.501) 8.329 2.454 ( 0.000 7.581 -1.203) 7.676 2.634 ( 0.000 -1.004 0.092) 1.008 2.645 ( 0.000 -0.901 -0.980) 1.331 2.671 ( 0.000 -0.267 0.711) 0.759 2.687 ( 0.000 1.078 -0.167) 1.091 2.696 ( 0.000 1.368 1.566) 2.080 2.735 ( 0.000 1.732 -1.484) 2.280 2.777 ( 0.000 0.336 0.168) 0.376 2.780 ( 0.000 0.384 -0.231) 0.448 2.789 ( 0.000 0.409 1.042) 1.119 2.796 ( 0.000 0.371 0.179) 0.412 2.808 ( 0.000 -4.318 1.668) 4.629 2.848 ( 0.000 -6.137 -2.011) 6.458 2.995 ( 0.000 1.100 0.060) 1.102 2.995 ( 0.000 1.051 -0.025) 1.051 3.477 ( 0.000 2.411 -0.032) 2.411 3.478 ( 0.000 2.218 -0.122) 2.222 3.498 ( 0.000 3.238 0.349) 3.257 3.503 ( 0.000 2.806 -0.177) 2.812 3.852 ( 0.000 0.382 0.274) 0.470 3.858 ( 0.000 -0.146 -0.330) 0.361 3.865 ( 0.000 -0.852 0.066) 0.855 3.867 ( 0.000 -0.917 -0.072) 0.920 3.991 ( 0.000 0.999 0.730) 1.237 4.007 ( 0.000 0.053 -0.983) 0.985 4.041 ( 0.000 -1.577 0.830) 1.782 4.054 ( 0.000 -2.213 -0.545) 2.279 4.174 ( 0.000 0.020 0.105) 0.107 4.177 ( 0.000 -0.009 -0.227) 0.227 4.192 ( 0.000 -1.140 0.514) 1.251 4.201 ( 0.000 -1.704 -0.380) 1.746 ======================= Grid point 81 (35/36) ======================= q-point: ( 0.20 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.931 ( 1.607 2.539 0.065) 3.005 0.946 ( 2.683 0.773 -1.201) 3.039 0.990 ( -2.154 4.175 -0.091) 4.699 1.016 ( -1.520 2.445 -1.096) 3.080 1.068 ( -0.490 1.305 1.756) 2.242 1.104 ( -0.989 -1.059 1.727) 2.254 1.144 ( -1.392 1.967 -0.105) 2.412 1.167 ( -1.048 1.345 -0.828) 1.896 1.180 ( 0.880 -0.707 1.325) 1.741 1.184 ( 0.042 -0.423 0.971) 1.060 1.233 ( 1.516 1.495 -0.921) 2.320 1.262 ( -0.089 0.185 -0.053) 0.212 1.276 ( -1.005 -2.543 -0.700) 2.823 1.293 ( 0.585 -2.207 0.232) 2.295 1.378 ( -0.148 0.106 -0.275) 0.330 1.394 ( -0.567 -1.304 -1.462) 2.040 1.506 ( 1.818 2.981 0.617) 3.546 1.525 ( 0.112 1.071 0.077) 1.080 1.550 ( 1.321 -0.199 0.574) 1.454 1.567 ( -0.109 0.284 -1.208) 1.246 1.600 ( 2.239 2.318 1.074) 3.397 1.641 ( 1.484 1.737 -2.824) 3.632 1.681 ( 2.794 -1.483 1.713) 3.597 1.697 ( 1.367 -0.928 -1.350) 2.134 1.706 ( -1.084 2.334 2.938) 3.905 1.740 ( -1.985 -0.052 -1.961) 2.791 1.803 ( 0.775 2.412 0.016) 2.534 1.824 ( 1.162 0.354 -0.525) 1.323 1.903 ( -2.100 2.558 1.341) 3.571 1.916 ( -0.906 4.514 -0.815) 4.676 1.931 ( -2.197 3.163 2.348) 4.511 1.961 ( -0.741 0.648 -0.943) 1.363 1.969 ( -0.016 -1.805 2.181) 2.831 1.996 ( -0.358 1.888 0.168) 1.929 2.040 ( 1.133 -0.524 -0.400) 1.311 2.050 ( 1.382 1.901 -0.982) 2.547 2.092 ( 0.316 -2.418 0.444) 2.479 2.120 ( 0.174 -3.555 -2.050) 4.107 2.218 ( -3.950 -9.155 0.944) 10.016 2.236 ( -3.063 -9.253 -0.920) 9.791 2.483 ( 3.925 7.835 0.443) 8.774 2.495 ( 3.536 7.137 -0.812) 8.006 2.649 ( 0.953 0.554 0.080) 1.105 2.655 ( 0.581 1.689 -0.331) 1.817 2.686 ( 1.114 -0.819 0.548) 1.488 2.695 ( 0.298 1.772 1.838) 2.570 2.699 ( 0.783 -1.048 -0.763) 1.514 2.729 ( -0.624 1.795 -1.169) 2.231 2.754 ( -1.953 0.667 0.166) 2.070 2.759 ( -1.581 0.519 -0.457) 1.725 2.786 ( -0.766 -2.163 1.593) 2.793 2.808 ( 0.701 -0.157 -0.213) 0.750 2.820 ( 1.486 -1.525 0.520) 2.192 2.836 ( -0.628 -5.022 -1.249) 5.214 2.977 ( -1.643 0.970 0.123) 1.912 2.979 ( -1.537 0.777 -0.099) 1.725 3.478 ( 0.143 2.691 0.133) 2.698 3.482 ( 0.252 2.433 -0.299) 2.464 3.497 ( -0.042 2.943 0.388) 2.969 3.502 ( -0.033 2.590 -0.204) 2.598 3.861 ( 0.845 0.331 0.214) 0.932 3.865 ( 0.653 -0.168 -0.159) 0.693 3.872 ( 0.655 -0.807 -0.056) 1.041 3.872 ( 0.549 -0.919 -0.062) 1.072 3.977 ( -1.242 0.845 0.591) 1.615 3.989 ( -1.573 0.170 -0.694) 1.728 4.012 ( -2.311 -1.441 0.472) 2.764 4.020 ( -2.678 -1.635 -0.323) 3.154 4.185 ( 0.661 -0.354 0.010) 0.750 4.186 ( 0.549 -0.208 -0.056) 0.590 4.197 ( 0.347 -1.341 0.325) 1.422 4.202 ( 0.127 -1.701 -0.280) 1.728 ======================= Grid point 82 (36/36) ======================= q-point: ( 0.40 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) \|gv\| 0.943 ( -0.120 4.034 -0.144) 4.038 0.951 ( -1.052 3.643 -0.283) 3.803 0.977 ( 0.185 1.034 -1.566) 1.886 0.993 ( -1.127 0.879 -2.080) 2.524 1.069 ( 1.093 2.524 2.432) 3.671 1.099 ( -1.232 1.833 0.136) 2.213 1.119 ( 0.386 -1.716 1.617) 2.389 1.141 ( -1.292 -0.793 -0.946) 1.787 1.204 ( 1.875 1.430 2.153) 3.193 1.220 ( 1.897 0.168 1.229) 2.267 1.239 ( -0.371 0.591 1.118) 1.317 1.251 ( -0.617 -0.273 0.118) 0.685 1.295 ( 3.309 1.717 0.458) 3.756 1.320 ( 2.638 -0.560 -0.947) 2.858 1.380 ( -1.275 0.995 -0.108) 1.621 1.389 ( -2.716 0.375 -0.815) 2.860 1.487 ( -0.418 1.517 -1.139) 1.942 1.503 ( -1.128 0.766 -1.730) 2.203 1.523 ( -2.720 0.483 -1.400) 3.097 1.530 ( -2.601 -0.153 -1.705) 3.114 1.662 ( 2.904 3.387 0.611) 4.503 1.691 ( 1.939 5.646 -1.648) 6.193 1.711 ( 2.096 1.510 1.347) 2.914 1.723 ( 0.714 1.159 0.509) 1.453 1.757 ( 2.748 2.584 1.586) 4.092 1.777 ( 2.847 1.015 1.302) 3.291 1.812 ( 0.552 2.592 -0.381) 2.677 1.839 ( -0.792 0.066 -0.199) 0.819 1.864 ( -1.955 2.976 1.315) 3.795 1.885 ( -2.378 1.372 3.597) 4.525 1.900 ( 1.780 -3.759 0.105) 4.160 1.954 ( -1.337 -1.543 -2.217) 3.014 1.962 ( 0.818 -1.702 1.411) 2.357 2.006 ( 0.915 0.467 0.021) 1.027 2.026 ( -2.278 -3.272 -3.264) 5.153 2.045 ( -0.999 0.273 -2.408) 2.621 2.106 ( 0.549 -3.220 1.923) 3.790 2.126 ( -0.863 -7.211 0.849) 7.312 2.148 ( -0.827 -6.153 0.030) 6.208 2.171 ( -2.319 -7.777 -1.345) 8.226 2.579 ( 4.622 5.954 0.167) 7.540 2.583 ( 4.421 5.319 -0.191) 6.919 2.649 ( -1.579 3.831 0.498) 4.174 2.659 ( -1.298 3.010 -0.542) 3.322 2.686 ( -0.970 1.494 0.875) 1.984 2.694 ( -1.184 1.664 0.684) 2.154 2.702 ( 0.134 1.393 -0.423) 1.462 2.718 ( -0.708 1.648 -0.951) 2.030 2.730 ( 1.080 -1.915 0.742) 2.321 2.746 ( 0.648 -1.680 -0.331) 1.831 2.760 ( -1.171 -2.647 0.873) 3.023 2.784 ( -2.020 -2.955 -1.210) 3.778 2.867 ( 2.877 -0.312 0.315) 2.911 2.872 ( 2.949 -0.748 -0.124) 3.045 2.929 ( -2.775 0.492 0.229) 2.827 2.933 ( -2.709 0.109 -0.201) 2.718 3.482 ( 0.206 3.215 0.143) 3.224 3.485 ( -0.022 3.293 -0.150) 3.296 3.498 ( 0.137 2.030 0.171) 2.042 3.501 ( -0.124 2.102 -0.150) 2.111 3.883 ( 0.934 -0.065 0.101) 0.942 3.883 ( 0.927 -0.092 0.090) 0.936 3.889 ( 0.897 -0.868 -0.057) 1.249 3.891 ( 0.868 -0.693 -0.204) 1.130 3.948 ( -1.190 0.539 0.282) 1.336 3.951 ( -1.601 0.255 -0.079) 1.624 3.965 ( -1.697 -1.114 -0.049) 2.030 3.966 ( -1.870 -1.091 -0.093) 2.167 4.194 ( 0.233 -0.585 0.041) 0.631 4.195 ( 0.213 -0.657 -0.007) 0.691 4.202 ( 0.159 -1.477 0.057) 1.487 4.204 ( -0.003 -1.594 -0.099) 1.597 =================== 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 3/11880 10.0 30.284 44.261 34.739 0.000 0.000 0.000 3/11880 20.0 5.974 10.066 5.962 0.000 0.000 0.000 3/11880 30.0 2.877 4.997 2.685 0.000 0.000 0.000 3/11880 40.0 1.883 3.297 1.686 0.000 0.000 0.000 3/11880 50.0 1.409 2.474 1.228 0.000 0.000 0.000 3/11880 60.0 1.131 1.989 0.969 0.000 0.000 0.000 3/11880 70.0 0.948 1.668 0.803 0.000 0.000 0.000 3/11880 80.0 0.817 1.439 0.687 0.000 0.000 0.000 3/11880 90.0 0.719 1.267 0.601 0.000 0.000 0.000 3/11880 100.0 0.643 1.133 0.534 0.000 0.000 0.000 3/11880 110.0 0.581 1.025 0.482 0.000 0.000 0.000 3/11880 120.0 0.531 0.936 0.439 0.000 0.000 0.000 3/11880 130.0 0.488 0.861 0.403 0.000 0.000 0.000 3/11880 140.0 0.452 0.798 0.372 0.000 0.000 0.000 3/11880 150.0 0.421 0.743 0.347 0.000 0.000 0.000 3/11880 160.0 0.394 0.696 0.324 0.000 0.000 0.000 3/11880 170.0 0.371 0.654 0.304 0.000 0.000 0.000 3/11880 180.0 0.350 0.617 0.287 0.000 0.000 0.000 3/11880 190.0 0.331 0.584 0.271 0.000 0.000 0.000 3/11880 200.0 0.314 0.555 0.257 0.000 0.000 0.000 3/11880 210.0 0.299 0.528 0.245 0.000 0.000 0.000 3/11880 220.0 0.285 0.504 0.233 0.000 0.000 0.000 3/11880 230.0 0.273 0.482 0.223 0.000 0.000 0.000 3/11880 240.0 0.261 0.461 0.214 0.000 0.000 0.000 3/11880 250.0 0.251 0.443 0.205 0.000 0.000 0.000 3/11880 260.0 0.241 0.426 0.197 0.000 0.000 0.000 3/11880 270.0 0.232 0.410 0.190 0.000 0.000 0.000 3/11880 280.0 0.224 0.395 0.183 0.000 0.000 0.000 3/11880 290.0 0.216 0.381 0.176 0.000 0.000 0.000 3/11880 300.0 0.209 0.369 0.170 0.000 0.000 0.000 3/11880 310.0 0.202 0.357 0.165 0.000 0.000 0.000 3/11880 320.0 0.196 0.345 0.160 0.000 0.000 0.000 3/11880 330.0 0.190 0.335 0.155 0.000 0.000 0.000 3/11880 340.0 0.184 0.325 0.150 0.000 0.000 0.000 3/11880 350.0 0.179 0.316 0.146 0.000 0.000 0.000 3/11880 360.0 0.174 0.307 0.142 0.000 0.000 0.000 3/11880 370.0 0.169 0.299 0.138 0.000 0.000 0.000 3/11880 380.0 0.165 0.291 0.134 0.000 0.000 0.000 3/11880 390.0 0.160 0.283 0.131 0.000 0.000 0.000 3/11880 400.0 0.156 0.276 0.128 0.000 0.000 0.000 3/11880 410.0 0.153 0.269 0.124 0.000 0.000 0.000 3/11880 420.0 0.149 0.263 0.121 0.000 0.000 0.000 3/11880 430.0 0.145 0.257 0.119 0.000 0.000 0.000 3/11880 440.0 0.142 0.251 0.116 0.000 0.000 0.000 3/11880 450.0 0.139 0.245 0.113 0.000 0.000 0.000 3/11880 460.0 0.136 0.240 0.111 0.000 0.000 0.000 3/11880 470.0 0.133 0.235 0.108 0.000 0.000 0.000 3/11880 480.0 0.130 0.230 0.106 0.000 0.000 0.000 3/11880 490.0 0.128 0.225 0.104 0.000 0.000 0.000 3/11880 500.0 0.125 0.221 0.102 0.000 0.000 0.000 3/11880 510.0 0.123 0.217 0.100 0.000 0.000 0.000 3/11880 520.0 0.120 0.212 0.098 0.000 0.000 0.000 3/11880 530.0 0.118 0.208 0.096 0.000 0.000 0.000 3/11880 540.0 0.116 0.204 0.094 0.000 0.000 0.000 3/11880 550.0 0.114 0.201 0.093 0.000 0.000 0.000 3/11880 560.0 0.112 0.197 0.091 0.000 0.000 0.000 3/11880 570.0 0.110 0.194 0.089 0.000 0.000 0.000 3/11880 580.0 0.108 0.190 0.088 0.000 0.000 0.000 3/11880 590.0 0.106 0.187 0.086 0.000 0.000 0.000 3/11880 600.0 0.104 0.184 0.085 0.000 0.000 0.000 3/11880 610.0 0.103 0.181 0.083 0.000 0.000 0.000 3/11880 620.0 0.101 0.178 0.082 0.000 0.000 0.000 3/11880 630.0 0.099 0.175 0.081 0.000 0.000 0.000 3/11880 640.0 0.098 0.173 0.080 0.000 0.000 0.000 3/11880 650.0 0.096 0.170 0.078 0.000 0.000 0.000 3/11880 660.0 0.095 0.167 0.077 0.000 0.000 0.000 3/11880 670.0 0.093 0.165 0.076 0.000 0.000 0.000 3/11880 680.0 0.092 0.162 0.075 0.000 0.000 0.000 3/11880 690.0 0.091 0.160 0.074 0.000 0.000 0.000 3/11880 700.0 0.089 0.158 0.073 0.000 0.000 0.000 3/11880 710.0 0.088 0.155 0.072 0.000 0.000 0.000 3/11880 720.0 0.087 0.153 0.071 0.000 0.000 0.000 3/11880 730.0 0.086 0.151 0.070 0.000 0.000 0.000 3/11880 740.0 0.084 0.149 0.069 0.000 0.000 0.000 3/11880 750.0 0.083 0.147 0.068 0.000 0.000 0.000 3/11880 760.0 0.082 0.145 0.067 0.000 0.000 0.000 3/11880 770.0 0.081 0.143 0.066 0.000 0.000 0.000 3/11880 780.0 0.080 0.142 0.065 0.000 0.000 0.000 3/11880 790.0 0.079 0.140 0.064 0.000 0.000 0.000 3/11880 800.0 0.078 0.138 0.064 0.000 0.000 0.000 3/11880 810.0 0.077 0.136 0.063 0.000 0.000 0.000 3/11880 820.0 0.076 0.135 0.062 0.000 0.000 0.000 3/11880 830.0 0.075 0.133 0.061 0.000 0.000 0.000 3/11880 840.0 0.074 0.131 0.061 0.000 0.000 0.000 3/11880 850.0 0.074 0.130 0.060 0.000 0.000 0.000 3/11880 860.0 0.073 0.128 0.059 0.000 0.000 0.000 3/11880 870.0 0.072 0.127 0.059 0.000 0.000 0.000 3/11880 880.0 0.071 0.125 0.058 0.000 0.000 0.000 3/11880 890.0 0.070 0.124 0.057 0.000 0.000 0.000 3/11880 900.0 0.069 0.123 0.057 0.000 0.000 0.000 3/11880 910.0 0.069 0.121 0.056 0.000 0.000 0.000 3/11880 920.0 0.068 0.120 0.055 0.000 0.000 0.000 3/11880 930.0 0.067 0.119 0.055 0.000 0.000 0.000 3/11880 940.0 0.067 0.117 0.054 0.000 0.000 0.000 3/11880 950.0 0.066 0.116 0.054 0.000 0.000 0.000 3/11880 960.0 0.065 0.115 0.053 0.000 0.000 0.000 3/11880 970.0 0.064 0.114 0.052 0.000 0.000 0.000 3/11880 980.0 0.064 0.113 0.052 0.000 0.000 0.000 3/11880 990.0 0.063 0.112 0.051 0.000 0.000 0.000 3/11880 1000.0 0.063 0.110 0.051 0.000 0.000 0.000 3/11880 Thermal conductivity related properties were written into "kappa-m5113.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------\[time 2026-01-08 17:48:42\]------------------------- \_ \_\_\_ \_ \_\_ \_\_\| \| / \_ \\ '\_ \\ / \_\` \| \| \_\_/ \| \| \| (\_\| \| \\\_\_\_\|\_\| \|\_\|\\\_\_,\_\|