----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 20:34:19]------------------------- 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 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.908002665352456 0.000000000000000 0.000000000000000 b -2.954001332676228 5.116480393821401 0.000000000000000 c 0.000000000000000 0.000000000000000 14.461126540000000 Atomic positions (fractional): *1 F 0.83447963905433 0.66895927810866 0.57995958487727 18.998 2 F 0.83447963905433 0.16552036094567 0.57995958487727 18.998 3 F 0.33104072189134 0.16552036094567 0.57995958487727 18.998 4 F 0.66895927810866 0.83447963905433 0.07995958487727 18.998 5 F 0.16552036094567 0.83447963905433 0.42004041512273 18.998 6 F 0.16552036094567 0.33104072189134 0.07995958487727 18.998 7 F 0.16552036094567 0.83447963905433 0.07995958487727 18.998 8 F 0.83447963905433 0.66895927810866 0.92004041512273 18.998 9 F 0.33104072189134 0.16552036094567 0.92004041512273 18.998 10 F 0.66895927810866 0.83447963905433 0.42004041512273 18.998 11 F 0.16552036094567 0.33104072189134 0.42004041512273 18.998 12 F 0.83447963905433 0.16552036094567 0.92004041512273 18.998 *13 F 0.51645270133434 0.48354729866566 0.75000000000000 18.998 14 F 0.48354729866566 0.96709459733133 0.25000000000000 18.998 15 F 0.03290540266867 0.51645270133434 0.25000000000000 18.998 16 F 0.96709459733133 0.48354729866566 0.75000000000000 18.998 17 F 0.51645270133434 0.03290540266867 0.75000000000000 18.998 18 F 0.48354729866566 0.51645270133434 0.25000000000000 18.998 *19 Zn 0.33333333333333 0.66666666666667 0.34616396434102 65.380 20 Zn 0.66666666666667 0.33333333333333 0.84616396434102 65.380 21 Zn 0.66666666666667 0.33333333333333 0.65383603565898 65.380 22 Zn 0.33333333333333 0.66666666666667 0.15383603565898 65.380 *23 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 24 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 *25 Rb 0.33333333333333 0.66666666666667 0.59547473366058 85.468 26 Rb 0.66666666666667 0.33333333333333 0.09547473366058 85.468 27 Rb 0.66666666666667 0.33333333333333 0.40452526633942 85.468 28 Rb 0.33333333333333 0.66666666666667 0.90452526633942 85.468 *29 Rb 0.00000000000000 0.00000000000000 0.25000000000000 85.468 30 Rb 0.00000000000000 0.00000000000000 0.75000000000000 85.468 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.908002665352456 0.000000000000000 0.000000000000000 b -2.954001332676228 5.116480393821401 0.000000000000000 c 0.000000000000000 0.000000000000000 14.461126540000000 Atomic positions (fractional): *1 F 0.83447963905433 0.66895927810866 0.57995958487727 18.998 > 1 2 F 0.83447963905433 0.16552036094567 0.57995958487727 18.998 > 2 3 F 0.33104072189134 0.16552036094567 0.57995958487727 18.998 > 3 4 F 0.66895927810866 0.83447963905433 0.07995958487727 18.998 > 4 5 F 0.16552036094567 0.83447963905433 0.42004041512273 18.998 > 5 6 F 0.16552036094567 0.33104072189134 0.07995958487727 18.998 > 6 7 F 0.16552036094567 0.83447963905433 0.07995958487727 18.998 > 7 8 F 0.83447963905433 0.66895927810866 0.92004041512273 18.998 > 8 9 F 0.33104072189134 0.16552036094567 0.92004041512273 18.998 > 9 10 F 0.66895927810866 0.83447963905433 0.42004041512273 18.998 > 10 11 F 0.16552036094567 0.33104072189134 0.42004041512273 18.998 > 11 12 F 0.83447963905433 0.16552036094567 0.92004041512273 18.998 > 12 *13 F 0.51645270133434 0.48354729866566 0.75000000000000 18.998 > 13 14 F 0.48354729866566 0.96709459733133 0.25000000000000 18.998 > 14 15 F 0.03290540266867 0.51645270133434 0.25000000000000 18.998 > 15 16 F 0.96709459733133 0.48354729866566 0.75000000000000 18.998 > 16 17 F 0.51645270133434 0.03290540266867 0.75000000000000 18.998 > 17 18 F 0.48354729866566 0.51645270133434 0.25000000000000 18.998 > 18 *19 Zn 0.33333333333333 0.66666666666667 0.34616396434102 65.380 > 19 20 Zn 0.66666666666667 0.33333333333333 0.84616396434102 65.380 > 20 21 Zn 0.66666666666667 0.33333333333333 0.65383603565898 65.380 > 21 22 Zn 0.33333333333333 0.66666666666667 0.15383603565898 65.380 > 22 *23 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 > 23 24 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 24 *25 Rb 0.33333333333333 0.66666666666667 0.59547473366058 85.468 > 25 26 Rb 0.66666666666667 0.33333333333333 0.09547473366058 85.468 > 26 27 Rb 0.66666666666667 0.33333333333333 0.40452526633942 85.468 > 27 28 Rb 0.33333333333333 0.66666666666667 0.90452526633942 85.468 > 28 *29 Rb 0.00000000000000 0.00000000000000 0.25000000000000 85.468 > 29 30 Rb 0.00000000000000 0.00000000000000 0.75000000000000 85.468 > 30 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.816005330704913 0.000000000000000 0.000000000000000 b -5.908002665352456 10.232960787642803 0.000000000000000 c 0.000000000000000 0.000000000000000 14.461126540000000 Atomic positions (fractional): *1 F 0.41723981952716 0.33447963905433 0.57995958487727 18.998 > 1 2 F 0.91723981952716 0.33447963905433 0.57995958487727 18.998 > 1 3 F 0.41723981952716 0.83447963905433 0.57995958487727 18.998 > 1 4 F 0.91723981952716 0.83447963905433 0.57995958487727 18.998 > 1 5 F 0.41723981952716 0.08276018047284 0.57995958487727 18.998 > 2 6 F 0.91723981952716 0.08276018047284 0.57995958487727 18.998 > 2 7 F 0.41723981952716 0.58276018047284 0.57995958487727 18.998 > 2 8 F 0.91723981952716 0.58276018047284 0.57995958487727 18.998 > 2 9 F 0.16552036094567 0.08276018047284 0.57995958487727 18.998 > 3 10 F 0.66552036094567 0.08276018047284 0.57995958487727 18.998 > 3 11 F 0.16552036094567 0.58276018047284 0.57995958487727 18.998 > 3 12 F 0.66552036094567 0.58276018047284 0.57995958487727 18.998 > 3 13 F 0.33447963905433 0.41723981952716 0.07995958487727 18.998 > 4 14 F 0.83447963905433 0.41723981952716 0.07995958487727 18.998 > 4 15 F 0.33447963905433 0.91723981952716 0.07995958487727 18.998 > 4 16 F 0.83447963905433 0.91723981952716 0.07995958487727 18.998 > 4 17 F 0.08276018047284 0.41723981952716 0.42004041512273 18.998 > 5 18 F 0.58276018047284 0.41723981952716 0.42004041512273 18.998 > 5 19 F 0.08276018047284 0.91723981952716 0.42004041512273 18.998 > 5 20 F 0.58276018047284 0.91723981952716 0.42004041512273 18.998 > 5 21 F 0.08276018047284 0.16552036094567 0.07995958487727 18.998 > 6 22 F 0.58276018047284 0.16552036094567 0.07995958487727 18.998 > 6 23 F 0.08276018047284 0.66552036094567 0.07995958487727 18.998 > 6 24 F 0.58276018047284 0.66552036094567 0.07995958487727 18.998 > 6 25 F 0.08276018047284 0.41723981952716 0.07995958487727 18.998 > 7 26 F 0.58276018047284 0.41723981952716 0.07995958487727 18.998 > 7 27 F 0.08276018047284 0.91723981952716 0.07995958487727 18.998 > 7 28 F 0.58276018047284 0.91723981952716 0.07995958487727 18.998 > 7 29 F 0.41723981952716 0.33447963905433 0.92004041512273 18.998 > 8 30 F 0.91723981952716 0.33447963905433 0.92004041512273 18.998 > 8 31 F 0.41723981952716 0.83447963905433 0.92004041512273 18.998 > 8 32 F 0.91723981952716 0.83447963905433 0.92004041512273 18.998 > 8 33 F 0.16552036094567 0.08276018047284 0.92004041512273 18.998 > 9 34 F 0.66552036094567 0.08276018047284 0.92004041512273 18.998 > 9 35 F 0.16552036094567 0.58276018047284 0.92004041512273 18.998 > 9 36 F 0.66552036094567 0.58276018047284 0.92004041512273 18.998 > 9 37 F 0.33447963905433 0.41723981952716 0.42004041512273 18.998 > 10 38 F 0.83447963905433 0.41723981952716 0.42004041512273 18.998 > 10 39 F 0.33447963905433 0.91723981952716 0.42004041512273 18.998 > 10 40 F 0.83447963905433 0.91723981952716 0.42004041512273 18.998 > 10 41 F 0.08276018047284 0.16552036094567 0.42004041512273 18.998 > 11 42 F 0.58276018047284 0.16552036094567 0.42004041512273 18.998 > 11 43 F 0.08276018047284 0.66552036094567 0.42004041512273 18.998 > 11 44 F 0.58276018047284 0.66552036094567 0.42004041512273 18.998 > 11 45 F 0.41723981952716 0.08276018047284 0.92004041512273 18.998 > 12 46 F 0.91723981952716 0.08276018047284 0.92004041512273 18.998 > 12 47 F 0.41723981952716 0.58276018047284 0.92004041512273 18.998 > 12 48 F 0.91723981952716 0.58276018047284 0.92004041512273 18.998 > 12 *49 F 0.25822635066717 0.24177364933283 0.75000000000000 18.998 > 13 50 F 0.75822635066717 0.24177364933283 0.75000000000000 18.998 > 13 51 F 0.25822635066717 0.74177364933283 0.75000000000000 18.998 > 13 52 F 0.75822635066717 0.74177364933283 0.75000000000000 18.998 > 13 53 F 0.24177364933283 0.48354729866566 0.25000000000000 18.998 > 14 54 F 0.74177364933283 0.48354729866566 0.25000000000000 18.998 > 14 55 F 0.24177364933283 0.98354729866566 0.25000000000000 18.998 > 14 56 F 0.74177364933283 0.98354729866566 0.25000000000000 18.998 > 14 57 F 0.01645270133434 0.25822635066717 0.25000000000000 18.998 > 15 58 F 0.51645270133434 0.25822635066717 0.25000000000000 18.998 > 15 59 F 0.01645270133434 0.75822635066717 0.25000000000000 18.998 > 15 60 F 0.51645270133434 0.75822635066717 0.25000000000000 18.998 > 15 61 F 0.48354729866566 0.24177364933283 0.75000000000000 18.998 > 16 62 F 0.98354729866566 0.24177364933283 0.75000000000000 18.998 > 16 63 F 0.48354729866566 0.74177364933283 0.75000000000000 18.998 > 16 64 F 0.98354729866566 0.74177364933283 0.75000000000000 18.998 > 16 65 F 0.25822635066717 0.01645270133434 0.75000000000000 18.998 > 17 66 F 0.75822635066717 0.01645270133434 0.75000000000000 18.998 > 17 67 F 0.25822635066717 0.51645270133434 0.75000000000000 18.998 > 17 68 F 0.75822635066717 0.51645270133434 0.75000000000000 18.998 > 17 69 F 0.24177364933283 0.25822635066717 0.25000000000000 18.998 > 18 70 F 0.74177364933283 0.25822635066717 0.25000000000000 18.998 > 18 71 F 0.24177364933283 0.75822635066717 0.25000000000000 18.998 > 18 72 F 0.74177364933283 0.75822635066717 0.25000000000000 18.998 > 18 *73 Zn 0.16666666666667 0.33333333333333 0.34616396434102 65.380 > 19 74 Zn 0.66666666666667 0.33333333333333 0.34616396434102 65.380 > 19 75 Zn 0.16666666666667 0.83333333333333 0.34616396434102 65.380 > 19 76 Zn 0.66666666666667 0.83333333333333 0.34616396434102 65.380 > 19 77 Zn 0.33333333333333 0.16666666666667 0.84616396434102 65.380 > 20 78 Zn 0.83333333333333 0.16666666666667 0.84616396434102 65.380 > 20 79 Zn 0.33333333333333 0.66666666666667 0.84616396434102 65.380 > 20 80 Zn 0.83333333333333 0.66666666666667 0.84616396434102 65.380 > 20 81 Zn 0.33333333333333 0.16666666666667 0.65383603565898 65.380 > 21 82 Zn 0.83333333333333 0.16666666666667 0.65383603565898 65.380 > 21 83 Zn 0.33333333333333 0.66666666666667 0.65383603565898 65.380 > 21 84 Zn 0.83333333333333 0.66666666666667 0.65383603565898 65.380 > 21 85 Zn 0.16666666666667 0.33333333333333 0.15383603565898 65.380 > 22 86 Zn 0.66666666666667 0.33333333333333 0.15383603565898 65.380 > 22 87 Zn 0.16666666666667 0.83333333333333 0.15383603565898 65.380 > 22 88 Zn 0.66666666666667 0.83333333333333 0.15383603565898 65.380 > 22 *89 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 > 23 90 Zn 0.50000000000000 0.00000000000000 0.50000000000000 65.380 > 23 91 Zn 0.00000000000000 0.50000000000000 0.50000000000000 65.380 > 23 92 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 23 93 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 24 94 Zn 0.50000000000000 0.00000000000000 0.00000000000000 65.380 > 24 95 Zn 0.00000000000000 0.50000000000000 0.00000000000000 65.380 > 24 96 Zn 0.50000000000000 0.50000000000000 0.00000000000000 65.380 > 24 *97 Rb 0.16666666666667 0.33333333333333 0.59547473366058 85.468 > 25 98 Rb 0.66666666666667 0.33333333333333 0.59547473366058 85.468 > 25 99 Rb 0.16666666666667 0.83333333333333 0.59547473366058 85.468 > 25 100 Rb 0.66666666666667 0.83333333333333 0.59547473366058 85.468 > 25 101 Rb 0.33333333333333 0.16666666666667 0.09547473366058 85.468 > 26 102 Rb 0.83333333333333 0.16666666666667 0.09547473366058 85.468 > 26 103 Rb 0.33333333333333 0.66666666666667 0.09547473366058 85.468 > 26 104 Rb 0.83333333333333 0.66666666666667 0.09547473366058 85.468 > 26 105 Rb 0.33333333333333 0.16666666666667 0.40452526633942 85.468 > 27 106 Rb 0.83333333333333 0.16666666666667 0.40452526633942 85.468 > 27 107 Rb 0.33333333333333 0.66666666666667 0.40452526633942 85.468 > 27 108 Rb 0.83333333333333 0.66666666666667 0.40452526633942 85.468 > 27 109 Rb 0.16666666666667 0.33333333333333 0.90452526633942 85.468 > 28 110 Rb 0.66666666666667 0.33333333333333 0.90452526633942 85.468 > 28 111 Rb 0.16666666666667 0.83333333333333 0.90452526633942 85.468 > 28 112 Rb 0.66666666666667 0.83333333333333 0.90452526633942 85.468 > 28 *113 Rb 0.00000000000000 0.00000000000000 0.25000000000000 85.468 > 29 114 Rb 0.50000000000000 0.00000000000000 0.25000000000000 85.468 > 29 115 Rb 0.00000000000000 0.50000000000000 0.25000000000000 85.468 > 29 116 Rb 0.50000000000000 0.50000000000000 0.25000000000000 85.468 > 29 117 Rb 0.00000000000000 0.00000000000000 0.75000000000000 85.468 > 30 118 Rb 0.50000000000000 0.00000000000000 0.75000000000000 85.468 > 30 119 Rb 0.00000000000000 0.50000000000000 0.75000000000000 85.468 > 30 120 Rb 0.50000000000000 0.50000000000000 0.75000000000000 85.468 > 30 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.4514986 0.0000000 0.0000000 0.0000000 2.4514986 0.0000000 0.0000000 0.0000000 2.4766963 -------------------------- Born effective charges -------------------------- 1 F -0.9258979 -0.0000000 0.0000000 0.0000000 -1.4981230 0.3717816 -0.0000000 0.3746991 -1.1539101 2 F -1.3550667 0.2477807 0.3219723 0.2477807 -1.0689542 -0.1858908 0.3244990 -0.1873496 -1.1539101 3 F -1.3550667 -0.2477807 -0.3219723 -0.2477807 -1.0689542 -0.1858908 -0.3244990 -0.1873496 -1.1539101 4 F -1.3550667 -0.2477807 0.3219723 -0.2477807 -1.0689542 0.1858908 0.3244990 0.1873496 -1.1539101 5 F -1.3550667 0.2477807 0.3219723 0.2477807 -1.0689542 -0.1858908 0.3244990 -0.1873496 -1.1539101 6 F -0.9258979 -0.0000000 -0.0000000 0.0000000 -1.4981230 -0.3717816 0.0000000 -0.3746991 -1.1539101 7 F -1.3550667 0.2477807 -0.3219723 0.2477807 -1.0689542 0.1858908 -0.3244990 0.1873496 -1.1539101 8 F -0.9258979 -0.0000000 -0.0000000 0.0000000 -1.4981230 -0.3717816 0.0000000 -0.3746991 -1.1539101 9 F -1.3550667 -0.2477807 0.3219723 -0.2477807 -1.0689542 0.1858908 0.3244990 0.1873496 -1.1539101 10 F -1.3550667 -0.2477807 -0.3219723 -0.2477807 -1.0689542 -0.1858908 -0.3244990 -0.1873496 -1.1539101 11 F -0.9258979 -0.0000000 0.0000000 0.0000000 -1.4981230 0.3717816 -0.0000000 0.3746991 -1.1539101 12 F -1.3550667 0.2477807 -0.3219723 0.2477807 -1.0689542 0.1858908 -0.3244990 0.1873496 -1.1539101 13 F -1.1389148 0.1185221 0.0000000 0.1185221 -1.0020573 0.0000000 0.0000000 0.0000000 -1.2790587 14 F -0.9336285 -0.0000000 0.0000000 0.0000000 -1.2073436 0.0000000 0.0000000 0.0000000 -1.2790587 15 F -1.1389148 -0.1185221 0.0000000 -0.1185221 -1.0020573 0.0000000 0.0000000 0.0000000 -1.2790587 16 F -1.1389148 -0.1185221 0.0000000 -0.1185221 -1.0020573 0.0000000 0.0000000 0.0000000 -1.2790587 17 F -0.9336285 -0.0000000 0.0000000 0.0000000 -1.2073436 0.0000000 0.0000000 0.0000000 -1.2790587 18 F -1.1389148 0.1185221 0.0000000 0.1185221 -1.0020573 0.0000000 0.0000000 0.0000000 -1.2790587 19 Zn 2.1341934 -0.0000000 0.0000000 -0.0000000 2.1341934 0.0000000 0.0000000 0.0000000 2.3630457 20 Zn 2.1341934 -0.0000000 0.0000000 -0.0000000 2.1341934 0.0000000 0.0000000 0.0000000 2.3630457 21 Zn 2.1341934 -0.0000000 0.0000000 -0.0000000 2.1341934 0.0000000 0.0000000 0.0000000 2.3630457 22 Zn 2.1341934 -0.0000000 0.0000000 -0.0000000 2.1341934 0.0000000 0.0000000 0.0000000 2.3630457 23 Zn 2.3980549 -0.0000000 0.0000000 -0.0000000 2.3980549 0.0000000 0.0000000 0.0000000 2.3326696 24 Zn 2.3980549 -0.0000000 0.0000000 -0.0000000 2.3980549 0.0000000 0.0000000 0.0000000 2.3326696 25 Rb 1.2752986 0.0000000 0.0000000 -0.0000000 1.2752986 0.0000000 0.0000000 0.0000000 1.2407495 26 Rb 1.2752986 0.0000000 0.0000000 -0.0000000 1.2752986 0.0000000 0.0000000 0.0000000 1.2407495 27 Rb 1.2752986 0.0000000 0.0000000 -0.0000000 1.2752986 0.0000000 0.0000000 0.0000000 1.2407495 28 Rb 1.2752986 0.0000000 0.0000000 -0.0000000 1.2752986 0.0000000 0.0000000 0.0000000 1.2407495 29 Rb 1.2664820 -0.0000000 0.0000000 -0.0000000 1.2664820 0.0000000 0.0000000 0.0000000 1.2203768 30 Rb 1.2664820 -0.0000000 0.0000000 -0.0000000 1.2664820 0.0000000 0.0000000 0.0000000 1.2203768 ---------------------------------------------------------------------------- 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: 360/360 Permutation basis: 16560/16560 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 802 Number of blocks in projector: 512 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 377 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 268 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 157 Use standard eigh solver. Tree of FC basis block matrices: - (802, 786), data: False |-- (157, 151), data: True |-- (268, 266), data: True |-- (377, 369), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.008 Solver_block: 100 / 160 - Time: 0.770 Solver_block: 160 / 160 - Time: 0.494 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.283 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 360/360 Permutation basis: 16560/16560 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 802 Number of blocks in projector: 512 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 377 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 268 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 157 Use standard eigh solver. Tree of FC basis block matrices: - (802, 786), data: False |-- (157, 151), data: True |-- (268, 266), data: True |-- (377, 369), 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 2026-01-07 20:34:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:34:29]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.908002665352456 0.000000000000000 0.000000000000000 b -2.954001332676228 5.116480393821401 0.000000000000000 c 0.000000000000000 0.000000000000000 14.461126540000000 Atomic positions (fractional): 1 F 0.83447963905433 0.66895927810866 0.57995958487727 18.998 2 F 0.83447963905433 0.16552036094567 0.57995958487727 18.998 3 F 0.33104072189134 0.16552036094567 0.57995958487727 18.998 4 F 0.66895927810866 0.83447963905433 0.07995958487727 18.998 5 F 0.16552036094567 0.83447963905433 0.42004041512273 18.998 6 F 0.16552036094567 0.33104072189134 0.07995958487727 18.998 7 F 0.16552036094567 0.83447963905433 0.07995958487727 18.998 8 F 0.83447963905433 0.66895927810866 0.92004041512273 18.998 9 F 0.33104072189134 0.16552036094567 0.92004041512273 18.998 10 F 0.66895927810866 0.83447963905433 0.42004041512273 18.998 11 F 0.16552036094567 0.33104072189134 0.42004041512273 18.998 12 F 0.83447963905433 0.16552036094567 0.92004041512273 18.998 13 F 0.51645270133434 0.48354729866566 0.75000000000000 18.998 14 F 0.48354729866566 0.96709459733133 0.25000000000000 18.998 15 F 0.03290540266867 0.51645270133434 0.25000000000000 18.998 16 F 0.96709459733133 0.48354729866566 0.75000000000000 18.998 17 F 0.51645270133434 0.03290540266867 0.75000000000000 18.998 18 F 0.48354729866566 0.51645270133434 0.25000000000000 18.998 19 Zn 0.33333333333333 0.66666666666667 0.34616396434102 65.380 20 Zn 0.66666666666667 0.33333333333333 0.84616396434102 65.380 21 Zn 0.66666666666667 0.33333333333333 0.65383603565898 65.380 22 Zn 0.33333333333333 0.66666666666667 0.15383603565898 65.380 23 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 24 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 25 Rb 0.33333333333333 0.66666666666667 0.59547473366058 85.468 26 Rb 0.66666666666667 0.33333333333333 0.09547473366058 85.468 27 Rb 0.66666666666667 0.33333333333333 0.40452526633942 85.468 28 Rb 0.33333333333333 0.66666666666667 0.90452526633942 85.468 29 Rb 0.00000000000000 0.00000000000000 0.25000000000000 85.468 30 Rb 0.00000000000000 0.00000000000000 0.75000000000000 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.816005330704913 0.000000000000000 0.000000000000000 b -5.908002665352456 10.232960787642803 0.000000000000000 c 0.000000000000000 0.000000000000000 14.461126540000000 Atomic positions (fractional): 1 F 0.41723981952716 0.33447963905433 0.57995958487727 18.998 > 1 2 F 0.91723981952716 0.33447963905433 0.57995958487727 18.998 > 1 3 F 0.41723981952716 0.83447963905433 0.57995958487727 18.998 > 1 4 F 0.91723981952716 0.83447963905433 0.57995958487727 18.998 > 1 5 F 0.41723981952716 0.08276018047284 0.57995958487727 18.998 > 5 6 F 0.91723981952716 0.08276018047284 0.57995958487727 18.998 > 5 7 F 0.41723981952716 0.58276018047284 0.57995958487727 18.998 > 5 8 F 0.91723981952716 0.58276018047284 0.57995958487727 18.998 > 5 9 F 0.16552036094567 0.08276018047284 0.57995958487727 18.998 > 9 10 F 0.66552036094567 0.08276018047284 0.57995958487727 18.998 > 9 11 F 0.16552036094567 0.58276018047284 0.57995958487727 18.998 > 9 12 F 0.66552036094567 0.58276018047284 0.57995958487727 18.998 > 9 13 F 0.33447963905433 0.41723981952716 0.07995958487727 18.998 > 13 14 F 0.83447963905433 0.41723981952716 0.07995958487727 18.998 > 13 15 F 0.33447963905433 0.91723981952716 0.07995958487727 18.998 > 13 16 F 0.83447963905433 0.91723981952716 0.07995958487727 18.998 > 13 17 F 0.08276018047284 0.41723981952716 0.42004041512273 18.998 > 17 18 F 0.58276018047284 0.41723981952716 0.42004041512273 18.998 > 17 19 F 0.08276018047284 0.91723981952716 0.42004041512273 18.998 > 17 20 F 0.58276018047284 0.91723981952716 0.42004041512273 18.998 > 17 21 F 0.08276018047284 0.16552036094567 0.07995958487727 18.998 > 21 22 F 0.58276018047284 0.16552036094567 0.07995958487727 18.998 > 21 23 F 0.08276018047284 0.66552036094567 0.07995958487727 18.998 > 21 24 F 0.58276018047284 0.66552036094567 0.07995958487727 18.998 > 21 25 F 0.08276018047284 0.41723981952716 0.07995958487727 18.998 > 25 26 F 0.58276018047284 0.41723981952716 0.07995958487727 18.998 > 25 27 F 0.08276018047284 0.91723981952716 0.07995958487727 18.998 > 25 28 F 0.58276018047284 0.91723981952716 0.07995958487727 18.998 > 25 29 F 0.41723981952716 0.33447963905433 0.92004041512273 18.998 > 29 30 F 0.91723981952716 0.33447963905433 0.92004041512273 18.998 > 29 31 F 0.41723981952716 0.83447963905433 0.92004041512273 18.998 > 29 32 F 0.91723981952716 0.83447963905433 0.92004041512273 18.998 > 29 33 F 0.16552036094567 0.08276018047284 0.92004041512273 18.998 > 33 34 F 0.66552036094567 0.08276018047284 0.92004041512273 18.998 > 33 35 F 0.16552036094567 0.58276018047284 0.92004041512273 18.998 > 33 36 F 0.66552036094567 0.58276018047284 0.92004041512273 18.998 > 33 37 F 0.33447963905433 0.41723981952716 0.42004041512273 18.998 > 37 38 F 0.83447963905433 0.41723981952716 0.42004041512273 18.998 > 37 39 F 0.33447963905433 0.91723981952716 0.42004041512273 18.998 > 37 40 F 0.83447963905433 0.91723981952716 0.42004041512273 18.998 > 37 41 F 0.08276018047284 0.16552036094567 0.42004041512273 18.998 > 41 42 F 0.58276018047284 0.16552036094567 0.42004041512273 18.998 > 41 43 F 0.08276018047284 0.66552036094567 0.42004041512273 18.998 > 41 44 F 0.58276018047284 0.66552036094567 0.42004041512273 18.998 > 41 45 F 0.41723981952716 0.08276018047284 0.92004041512273 18.998 > 45 46 F 0.91723981952716 0.08276018047284 0.92004041512273 18.998 > 45 47 F 0.41723981952716 0.58276018047284 0.92004041512273 18.998 > 45 48 F 0.91723981952716 0.58276018047284 0.92004041512273 18.998 > 45 49 F 0.25822635066717 0.24177364933283 0.75000000000000 18.998 > 49 50 F 0.75822635066717 0.24177364933283 0.75000000000000 18.998 > 49 51 F 0.25822635066717 0.74177364933283 0.75000000000000 18.998 > 49 52 F 0.75822635066717 0.74177364933283 0.75000000000000 18.998 > 49 53 F 0.24177364933283 0.48354729866566 0.25000000000000 18.998 > 53 54 F 0.74177364933283 0.48354729866566 0.25000000000000 18.998 > 53 55 F 0.24177364933283 0.98354729866566 0.25000000000000 18.998 > 53 56 F 0.74177364933283 0.98354729866566 0.25000000000000 18.998 > 53 57 F 0.01645270133434 0.25822635066717 0.25000000000000 18.998 > 57 58 F 0.51645270133434 0.25822635066717 0.25000000000000 18.998 > 57 59 F 0.01645270133434 0.75822635066717 0.25000000000000 18.998 > 57 60 F 0.51645270133434 0.75822635066717 0.25000000000000 18.998 > 57 61 F 0.48354729866566 0.24177364933283 0.75000000000000 18.998 > 61 62 F 0.98354729866566 0.24177364933283 0.75000000000000 18.998 > 61 63 F 0.48354729866566 0.74177364933283 0.75000000000000 18.998 > 61 64 F 0.98354729866566 0.74177364933283 0.75000000000000 18.998 > 61 65 F 0.25822635066717 0.01645270133434 0.75000000000000 18.998 > 65 66 F 0.75822635066717 0.01645270133434 0.75000000000000 18.998 > 65 67 F 0.25822635066717 0.51645270133434 0.75000000000000 18.998 > 65 68 F 0.75822635066717 0.51645270133434 0.75000000000000 18.998 > 65 69 F 0.24177364933283 0.25822635066717 0.25000000000000 18.998 > 69 70 F 0.74177364933283 0.25822635066717 0.25000000000000 18.998 > 69 71 F 0.24177364933283 0.75822635066717 0.25000000000000 18.998 > 69 72 F 0.74177364933283 0.75822635066717 0.25000000000000 18.998 > 69 73 Zn 0.16666666666667 0.33333333333333 0.34616396434102 65.380 > 73 74 Zn 0.66666666666667 0.33333333333333 0.34616396434102 65.380 > 73 75 Zn 0.16666666666667 0.83333333333333 0.34616396434102 65.380 > 73 76 Zn 0.66666666666667 0.83333333333333 0.34616396434102 65.380 > 73 77 Zn 0.33333333333333 0.16666666666667 0.84616396434102 65.380 > 77 78 Zn 0.83333333333333 0.16666666666667 0.84616396434102 65.380 > 77 79 Zn 0.33333333333333 0.66666666666667 0.84616396434102 65.380 > 77 80 Zn 0.83333333333333 0.66666666666667 0.84616396434102 65.380 > 77 81 Zn 0.33333333333333 0.16666666666667 0.65383603565898 65.380 > 81 82 Zn 0.83333333333333 0.16666666666667 0.65383603565898 65.380 > 81 83 Zn 0.33333333333333 0.66666666666667 0.65383603565898 65.380 > 81 84 Zn 0.83333333333333 0.66666666666667 0.65383603565898 65.380 > 81 85 Zn 0.16666666666667 0.33333333333333 0.15383603565898 65.380 > 85 86 Zn 0.66666666666667 0.33333333333333 0.15383603565898 65.380 > 85 87 Zn 0.16666666666667 0.83333333333333 0.15383603565898 65.380 > 85 88 Zn 0.66666666666667 0.83333333333333 0.15383603565898 65.380 > 85 89 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 > 89 90 Zn 0.50000000000000 0.00000000000000 0.50000000000000 65.380 > 89 91 Zn 0.00000000000000 0.50000000000000 0.50000000000000 65.380 > 89 92 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 89 93 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 93 94 Zn 0.50000000000000 0.00000000000000 0.00000000000000 65.380 > 93 95 Zn 0.00000000000000 0.50000000000000 0.00000000000000 65.380 > 93 96 Zn 0.50000000000000 0.50000000000000 0.00000000000000 65.380 > 93 97 Rb 0.16666666666667 0.33333333333333 0.59547473366058 85.468 > 97 98 Rb 0.66666666666667 0.33333333333333 0.59547473366058 85.468 > 97 99 Rb 0.16666666666667 0.83333333333333 0.59547473366058 85.468 > 97 100 Rb 0.66666666666667 0.83333333333333 0.59547473366058 85.468 > 97 101 Rb 0.33333333333333 0.16666666666667 0.09547473366058 85.468 > 101 102 Rb 0.83333333333333 0.16666666666667 0.09547473366058 85.468 > 101 103 Rb 0.33333333333333 0.66666666666667 0.09547473366058 85.468 > 101 104 Rb 0.83333333333333 0.66666666666667 0.09547473366058 85.468 > 101 105 Rb 0.33333333333333 0.16666666666667 0.40452526633942 85.468 > 105 106 Rb 0.83333333333333 0.16666666666667 0.40452526633942 85.468 > 105 107 Rb 0.33333333333333 0.66666666666667 0.40452526633942 85.468 > 105 108 Rb 0.83333333333333 0.66666666666667 0.40452526633942 85.468 > 105 109 Rb 0.16666666666667 0.33333333333333 0.90452526633942 85.468 > 109 110 Rb 0.66666666666667 0.33333333333333 0.90452526633942 85.468 > 109 111 Rb 0.16666666666667 0.83333333333333 0.90452526633942 85.468 > 109 112 Rb 0.66666666666667 0.83333333333333 0.90452526633942 85.468 > 109 113 Rb 0.00000000000000 0.00000000000000 0.25000000000000 85.468 > 113 114 Rb 0.50000000000000 0.00000000000000 0.25000000000000 85.468 > 113 115 Rb 0.00000000000000 0.50000000000000 0.25000000000000 85.468 > 113 116 Rb 0.50000000000000 0.50000000000000 0.25000000000000 85.468 > 113 117 Rb 0.00000000000000 0.00000000000000 0.75000000000000 85.468 > 117 118 Rb 0.50000000000000 0.00000000000000 0.75000000000000 85.468 > 117 119 Rb 0.00000000000000 0.50000000000000 0.75000000000000 85.468 > 117 120 Rb 0.50000000000000 0.50000000000000 0.75000000000000 85.468 > 117 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.4514986 0.0000000 0.0000000 0.0000000 2.4514986 0.0000000 0.0000000 0.0000000 2.4766963 -------------------------- Born effective charges -------------------------- 1 F -0.9258979 -0.0000000 0.0000000 0.0000000 -1.4981230 0.3717816 -0.0000000 0.3746991 -1.1539101 2 F -1.3550667 0.2477807 0.3219723 0.2477807 -1.0689542 -0.1858908 0.3244990 -0.1873496 -1.1539101 3 F -1.3550667 -0.2477807 -0.3219723 -0.2477807 -1.0689542 -0.1858908 -0.3244990 -0.1873496 -1.1539101 4 F -1.3550667 -0.2477807 0.3219723 -0.2477807 -1.0689542 0.1858908 0.3244990 0.1873496 -1.1539101 5 F -1.3550667 0.2477807 0.3219723 0.2477807 -1.0689542 -0.1858908 0.3244990 -0.1873496 -1.1539101 6 F -0.9258979 -0.0000000 -0.0000000 0.0000000 -1.4981230 -0.3717816 0.0000000 -0.3746991 -1.1539101 7 F -1.3550667 0.2477807 -0.3219723 0.2477807 -1.0689542 0.1858908 -0.3244990 0.1873496 -1.1539101 8 F -0.9258979 -0.0000000 -0.0000000 0.0000000 -1.4981230 -0.3717816 0.0000000 -0.3746991 -1.1539101 9 F -1.3550667 -0.2477807 0.3219723 -0.2477807 -1.0689542 0.1858908 0.3244990 0.1873496 -1.1539101 10 F -1.3550667 -0.2477807 -0.3219723 -0.2477807 -1.0689542 -0.1858908 -0.3244990 -0.1873496 -1.1539101 11 F -0.9258979 -0.0000000 0.0000000 0.0000000 -1.4981230 0.3717816 -0.0000000 0.3746991 -1.1539101 12 F -1.3550667 0.2477807 -0.3219723 0.2477807 -1.0689542 0.1858908 -0.3244990 0.1873496 -1.1539101 13 F -1.1389148 0.1185221 0.0000000 0.1185221 -1.0020573 0.0000000 0.0000000 0.0000000 -1.2790587 14 F -0.9336285 -0.0000000 0.0000000 0.0000000 -1.2073436 0.0000000 0.0000000 0.0000000 -1.2790587 15 F -1.1389148 -0.1185221 0.0000000 -0.1185221 -1.0020573 0.0000000 0.0000000 0.0000000 -1.2790587 16 F -1.1389148 -0.1185221 0.0000000 -0.1185221 -1.0020573 0.0000000 0.0000000 0.0000000 -1.2790587 17 F -0.9336285 -0.0000000 0.0000000 0.0000000 -1.2073436 0.0000000 0.0000000 0.0000000 -1.2790587 18 F -1.1389148 0.1185221 0.0000000 0.1185221 -1.0020573 0.0000000 0.0000000 0.0000000 -1.2790587 19 Zn 2.1341934 -0.0000000 0.0000000 -0.0000000 2.1341934 0.0000000 0.0000000 0.0000000 2.3630457 20 Zn 2.1341934 -0.0000000 0.0000000 -0.0000000 2.1341934 0.0000000 0.0000000 0.0000000 2.3630457 21 Zn 2.1341934 -0.0000000 0.0000000 -0.0000000 2.1341934 0.0000000 0.0000000 0.0000000 2.3630457 22 Zn 2.1341934 -0.0000000 0.0000000 -0.0000000 2.1341934 0.0000000 0.0000000 0.0000000 2.3630457 23 Zn 2.3980549 -0.0000000 0.0000000 -0.0000000 2.3980549 0.0000000 0.0000000 0.0000000 2.3326696 24 Zn 2.3980549 -0.0000000 0.0000000 -0.0000000 2.3980549 0.0000000 0.0000000 0.0000000 2.3326696 25 Rb 1.2752986 0.0000000 0.0000000 -0.0000000 1.2752986 0.0000000 0.0000000 0.0000000 1.2407495 26 Rb 1.2752986 0.0000000 0.0000000 -0.0000000 1.2752986 0.0000000 0.0000000 0.0000000 1.2407495 27 Rb 1.2752986 0.0000000 0.0000000 -0.0000000 1.2752986 0.0000000 0.0000000 0.0000000 1.2407495 28 Rb 1.2752986 0.0000000 0.0000000 -0.0000000 1.2752986 0.0000000 0.0000000 0.0000000 1.2407495 29 Rb 1.2664820 -0.0000000 0.0000000 -0.0000000 1.2664820 0.0000000 0.0000000 0.0000000 1.2203768 30 Rb 1.2664820 -0.0000000 0.0000000 -0.0000000 1.2664820 0.0000000 0.0000000 0.0000000 1.2203768 ---------------------------------------------------------------------------- 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): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 89, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 113, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (xxx) 0.00000001 (xxx) 0.00000001 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zy) -0.00000000 (zy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 20:34:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:34:45]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.908002665352456 0.000000000000000 0.000000000000000 b -2.954001332676228 5.116480393821401 0.000000000000000 c 0.000000000000000 0.000000000000000 14.461126540000000 Atomic positions (fractional): 1 F 0.83447963905433 0.66895927810866 0.57995958487727 18.998 2 F 0.83447963905433 0.16552036094567 0.57995958487727 18.998 3 F 0.33104072189134 0.16552036094567 0.57995958487727 18.998 4 F 0.66895927810866 0.83447963905433 0.07995958487727 18.998 5 F 0.16552036094567 0.83447963905433 0.42004041512273 18.998 6 F 0.16552036094567 0.33104072189134 0.07995958487727 18.998 7 F 0.16552036094567 0.83447963905433 0.07995958487727 18.998 8 F 0.83447963905433 0.66895927810866 0.92004041512273 18.998 9 F 0.33104072189134 0.16552036094567 0.92004041512273 18.998 10 F 0.66895927810866 0.83447963905433 0.42004041512273 18.998 11 F 0.16552036094567 0.33104072189134 0.42004041512273 18.998 12 F 0.83447963905433 0.16552036094567 0.92004041512273 18.998 13 F 0.51645270133434 0.48354729866566 0.75000000000000 18.998 14 F 0.48354729866566 0.96709459733133 0.25000000000000 18.998 15 F 0.03290540266867 0.51645270133434 0.25000000000000 18.998 16 F 0.96709459733133 0.48354729866566 0.75000000000000 18.998 17 F 0.51645270133434 0.03290540266867 0.75000000000000 18.998 18 F 0.48354729866566 0.51645270133434 0.25000000000000 18.998 19 Zn 0.33333333333333 0.66666666666667 0.34616396434102 65.380 20 Zn 0.66666666666667 0.33333333333333 0.84616396434102 65.380 21 Zn 0.66666666666667 0.33333333333333 0.65383603565898 65.380 22 Zn 0.33333333333333 0.66666666666667 0.15383603565898 65.380 23 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 24 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 25 Rb 0.33333333333333 0.66666666666667 0.59547473366058 85.468 26 Rb 0.66666666666667 0.33333333333333 0.09547473366058 85.468 27 Rb 0.66666666666667 0.33333333333333 0.40452526633942 85.468 28 Rb 0.33333333333333 0.66666666666667 0.90452526633942 85.468 29 Rb 0.00000000000000 0.00000000000000 0.25000000000000 85.468 30 Rb 0.00000000000000 0.00000000000000 0.75000000000000 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.816005330704913 0.000000000000000 0.000000000000000 b -5.908002665352456 10.232960787642803 0.000000000000000 c 0.000000000000000 0.000000000000000 14.461126540000000 Atomic positions (fractional): 1 F 0.41723981952716 0.33447963905433 0.57995958487727 18.998 > 1 2 F 0.91723981952716 0.33447963905433 0.57995958487727 18.998 > 1 3 F 0.41723981952716 0.83447963905433 0.57995958487727 18.998 > 1 4 F 0.91723981952716 0.83447963905433 0.57995958487727 18.998 > 1 5 F 0.41723981952716 0.08276018047284 0.57995958487727 18.998 > 5 6 F 0.91723981952716 0.08276018047284 0.57995958487727 18.998 > 5 7 F 0.41723981952716 0.58276018047284 0.57995958487727 18.998 > 5 8 F 0.91723981952716 0.58276018047284 0.57995958487727 18.998 > 5 9 F 0.16552036094567 0.08276018047284 0.57995958487727 18.998 > 9 10 F 0.66552036094567 0.08276018047284 0.57995958487727 18.998 > 9 11 F 0.16552036094567 0.58276018047284 0.57995958487727 18.998 > 9 12 F 0.66552036094567 0.58276018047284 0.57995958487727 18.998 > 9 13 F 0.33447963905433 0.41723981952716 0.07995958487727 18.998 > 13 14 F 0.83447963905433 0.41723981952716 0.07995958487727 18.998 > 13 15 F 0.33447963905433 0.91723981952716 0.07995958487727 18.998 > 13 16 F 0.83447963905433 0.91723981952716 0.07995958487727 18.998 > 13 17 F 0.08276018047284 0.41723981952716 0.42004041512273 18.998 > 17 18 F 0.58276018047284 0.41723981952716 0.42004041512273 18.998 > 17 19 F 0.08276018047284 0.91723981952716 0.42004041512273 18.998 > 17 20 F 0.58276018047284 0.91723981952716 0.42004041512273 18.998 > 17 21 F 0.08276018047284 0.16552036094567 0.07995958487727 18.998 > 21 22 F 0.58276018047284 0.16552036094567 0.07995958487727 18.998 > 21 23 F 0.08276018047284 0.66552036094567 0.07995958487727 18.998 > 21 24 F 0.58276018047284 0.66552036094567 0.07995958487727 18.998 > 21 25 F 0.08276018047284 0.41723981952716 0.07995958487727 18.998 > 25 26 F 0.58276018047284 0.41723981952716 0.07995958487727 18.998 > 25 27 F 0.08276018047284 0.91723981952716 0.07995958487727 18.998 > 25 28 F 0.58276018047284 0.91723981952716 0.07995958487727 18.998 > 25 29 F 0.41723981952716 0.33447963905433 0.92004041512273 18.998 > 29 30 F 0.91723981952716 0.33447963905433 0.92004041512273 18.998 > 29 31 F 0.41723981952716 0.83447963905433 0.92004041512273 18.998 > 29 32 F 0.91723981952716 0.83447963905433 0.92004041512273 18.998 > 29 33 F 0.16552036094567 0.08276018047284 0.92004041512273 18.998 > 33 34 F 0.66552036094567 0.08276018047284 0.92004041512273 18.998 > 33 35 F 0.16552036094567 0.58276018047284 0.92004041512273 18.998 > 33 36 F 0.66552036094567 0.58276018047284 0.92004041512273 18.998 > 33 37 F 0.33447963905433 0.41723981952716 0.42004041512273 18.998 > 37 38 F 0.83447963905433 0.41723981952716 0.42004041512273 18.998 > 37 39 F 0.33447963905433 0.91723981952716 0.42004041512273 18.998 > 37 40 F 0.83447963905433 0.91723981952716 0.42004041512273 18.998 > 37 41 F 0.08276018047284 0.16552036094567 0.42004041512273 18.998 > 41 42 F 0.58276018047284 0.16552036094567 0.42004041512273 18.998 > 41 43 F 0.08276018047284 0.66552036094567 0.42004041512273 18.998 > 41 44 F 0.58276018047284 0.66552036094567 0.42004041512273 18.998 > 41 45 F 0.41723981952716 0.08276018047284 0.92004041512273 18.998 > 45 46 F 0.91723981952716 0.08276018047284 0.92004041512273 18.998 > 45 47 F 0.41723981952716 0.58276018047284 0.92004041512273 18.998 > 45 48 F 0.91723981952716 0.58276018047284 0.92004041512273 18.998 > 45 49 F 0.25822635066717 0.24177364933283 0.75000000000000 18.998 > 49 50 F 0.75822635066717 0.24177364933283 0.75000000000000 18.998 > 49 51 F 0.25822635066717 0.74177364933283 0.75000000000000 18.998 > 49 52 F 0.75822635066717 0.74177364933283 0.75000000000000 18.998 > 49 53 F 0.24177364933283 0.48354729866566 0.25000000000000 18.998 > 53 54 F 0.74177364933283 0.48354729866566 0.25000000000000 18.998 > 53 55 F 0.24177364933283 0.98354729866566 0.25000000000000 18.998 > 53 56 F 0.74177364933283 0.98354729866566 0.25000000000000 18.998 > 53 57 F 0.01645270133434 0.25822635066717 0.25000000000000 18.998 > 57 58 F 0.51645270133434 0.25822635066717 0.25000000000000 18.998 > 57 59 F 0.01645270133434 0.75822635066717 0.25000000000000 18.998 > 57 60 F 0.51645270133434 0.75822635066717 0.25000000000000 18.998 > 57 61 F 0.48354729866566 0.24177364933283 0.75000000000000 18.998 > 61 62 F 0.98354729866566 0.24177364933283 0.75000000000000 18.998 > 61 63 F 0.48354729866566 0.74177364933283 0.75000000000000 18.998 > 61 64 F 0.98354729866566 0.74177364933283 0.75000000000000 18.998 > 61 65 F 0.25822635066717 0.01645270133434 0.75000000000000 18.998 > 65 66 F 0.75822635066717 0.01645270133434 0.75000000000000 18.998 > 65 67 F 0.25822635066717 0.51645270133434 0.75000000000000 18.998 > 65 68 F 0.75822635066717 0.51645270133434 0.75000000000000 18.998 > 65 69 F 0.24177364933283 0.25822635066717 0.25000000000000 18.998 > 69 70 F 0.74177364933283 0.25822635066717 0.25000000000000 18.998 > 69 71 F 0.24177364933283 0.75822635066717 0.25000000000000 18.998 > 69 72 F 0.74177364933283 0.75822635066717 0.25000000000000 18.998 > 69 73 Zn 0.16666666666667 0.33333333333333 0.34616396434102 65.380 > 73 74 Zn 0.66666666666667 0.33333333333333 0.34616396434102 65.380 > 73 75 Zn 0.16666666666667 0.83333333333333 0.34616396434102 65.380 > 73 76 Zn 0.66666666666667 0.83333333333333 0.34616396434102 65.380 > 73 77 Zn 0.33333333333333 0.16666666666667 0.84616396434102 65.380 > 77 78 Zn 0.83333333333333 0.16666666666667 0.84616396434102 65.380 > 77 79 Zn 0.33333333333333 0.66666666666667 0.84616396434102 65.380 > 77 80 Zn 0.83333333333333 0.66666666666667 0.84616396434102 65.380 > 77 81 Zn 0.33333333333333 0.16666666666667 0.65383603565898 65.380 > 81 82 Zn 0.83333333333333 0.16666666666667 0.65383603565898 65.380 > 81 83 Zn 0.33333333333333 0.66666666666667 0.65383603565898 65.380 > 81 84 Zn 0.83333333333333 0.66666666666667 0.65383603565898 65.380 > 81 85 Zn 0.16666666666667 0.33333333333333 0.15383603565898 65.380 > 85 86 Zn 0.66666666666667 0.33333333333333 0.15383603565898 65.380 > 85 87 Zn 0.16666666666667 0.83333333333333 0.15383603565898 65.380 > 85 88 Zn 0.66666666666667 0.83333333333333 0.15383603565898 65.380 > 85 89 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 > 89 90 Zn 0.50000000000000 0.00000000000000 0.50000000000000 65.380 > 89 91 Zn 0.00000000000000 0.50000000000000 0.50000000000000 65.380 > 89 92 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 89 93 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 93 94 Zn 0.50000000000000 0.00000000000000 0.00000000000000 65.380 > 93 95 Zn 0.00000000000000 0.50000000000000 0.00000000000000 65.380 > 93 96 Zn 0.50000000000000 0.50000000000000 0.00000000000000 65.380 > 93 97 Rb 0.16666666666667 0.33333333333333 0.59547473366058 85.468 > 97 98 Rb 0.66666666666667 0.33333333333333 0.59547473366058 85.468 > 97 99 Rb 0.16666666666667 0.83333333333333 0.59547473366058 85.468 > 97 100 Rb 0.66666666666667 0.83333333333333 0.59547473366058 85.468 > 97 101 Rb 0.33333333333333 0.16666666666667 0.09547473366058 85.468 > 101 102 Rb 0.83333333333333 0.16666666666667 0.09547473366058 85.468 > 101 103 Rb 0.33333333333333 0.66666666666667 0.09547473366058 85.468 > 101 104 Rb 0.83333333333333 0.66666666666667 0.09547473366058 85.468 > 101 105 Rb 0.33333333333333 0.16666666666667 0.40452526633942 85.468 > 105 106 Rb 0.83333333333333 0.16666666666667 0.40452526633942 85.468 > 105 107 Rb 0.33333333333333 0.66666666666667 0.40452526633942 85.468 > 105 108 Rb 0.83333333333333 0.66666666666667 0.40452526633942 85.468 > 105 109 Rb 0.16666666666667 0.33333333333333 0.90452526633942 85.468 > 109 110 Rb 0.66666666666667 0.33333333333333 0.90452526633942 85.468 > 109 111 Rb 0.16666666666667 0.83333333333333 0.90452526633942 85.468 > 109 112 Rb 0.66666666666667 0.83333333333333 0.90452526633942 85.468 > 109 113 Rb 0.00000000000000 0.00000000000000 0.25000000000000 85.468 > 113 114 Rb 0.50000000000000 0.00000000000000 0.25000000000000 85.468 > 113 115 Rb 0.00000000000000 0.50000000000000 0.25000000000000 85.468 > 113 116 Rb 0.50000000000000 0.50000000000000 0.25000000000000 85.468 > 113 117 Rb 0.00000000000000 0.00000000000000 0.75000000000000 85.468 > 117 118 Rb 0.50000000000000 0.00000000000000 0.75000000000000 85.468 > 117 119 Rb 0.00000000000000 0.50000000000000 0.75000000000000 85.468 > 117 120 Rb 0.50000000000000 0.50000000000000 0.75000000000000 85.468 > 117 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.4514986 0.0000000 0.0000000 0.0000000 2.4514986 0.0000000 0.0000000 0.0000000 2.4766963 -------------------------- Born effective charges -------------------------- 1 F -0.9258979 -0.0000000 0.0000000 0.0000000 -1.4981230 0.3717816 -0.0000000 0.3746991 -1.1539101 2 F -1.3550667 0.2477807 0.3219723 0.2477807 -1.0689542 -0.1858908 0.3244990 -0.1873496 -1.1539101 3 F -1.3550667 -0.2477807 -0.3219723 -0.2477807 -1.0689542 -0.1858908 -0.3244990 -0.1873496 -1.1539101 4 F -1.3550667 -0.2477807 0.3219723 -0.2477807 -1.0689542 0.1858908 0.3244990 0.1873496 -1.1539101 5 F -1.3550667 0.2477807 0.3219723 0.2477807 -1.0689542 -0.1858908 0.3244990 -0.1873496 -1.1539101 6 F -0.9258979 -0.0000000 -0.0000000 0.0000000 -1.4981230 -0.3717816 0.0000000 -0.3746991 -1.1539101 7 F -1.3550667 0.2477807 -0.3219723 0.2477807 -1.0689542 0.1858908 -0.3244990 0.1873496 -1.1539101 8 F -0.9258979 -0.0000000 -0.0000000 0.0000000 -1.4981230 -0.3717816 0.0000000 -0.3746991 -1.1539101 9 F -1.3550667 -0.2477807 0.3219723 -0.2477807 -1.0689542 0.1858908 0.3244990 0.1873496 -1.1539101 10 F -1.3550667 -0.2477807 -0.3219723 -0.2477807 -1.0689542 -0.1858908 -0.3244990 -0.1873496 -1.1539101 11 F -0.9258979 -0.0000000 0.0000000 0.0000000 -1.4981230 0.3717816 -0.0000000 0.3746991 -1.1539101 12 F -1.3550667 0.2477807 -0.3219723 0.2477807 -1.0689542 0.1858908 -0.3244990 0.1873496 -1.1539101 13 F -1.1389148 0.1185221 0.0000000 0.1185221 -1.0020573 0.0000000 0.0000000 0.0000000 -1.2790587 14 F -0.9336285 -0.0000000 0.0000000 0.0000000 -1.2073436 0.0000000 0.0000000 0.0000000 -1.2790587 15 F -1.1389148 -0.1185221 0.0000000 -0.1185221 -1.0020573 0.0000000 0.0000000 0.0000000 -1.2790587 16 F -1.1389148 -0.1185221 0.0000000 -0.1185221 -1.0020573 0.0000000 0.0000000 0.0000000 -1.2790587 17 F -0.9336285 -0.0000000 0.0000000 0.0000000 -1.2073436 0.0000000 0.0000000 0.0000000 -1.2790587 18 F -1.1389148 0.1185221 0.0000000 0.1185221 -1.0020573 0.0000000 0.0000000 0.0000000 -1.2790587 19 Zn 2.1341934 -0.0000000 0.0000000 -0.0000000 2.1341934 0.0000000 0.0000000 0.0000000 2.3630457 20 Zn 2.1341934 -0.0000000 0.0000000 -0.0000000 2.1341934 0.0000000 0.0000000 0.0000000 2.3630457 21 Zn 2.1341934 -0.0000000 0.0000000 -0.0000000 2.1341934 0.0000000 0.0000000 0.0000000 2.3630457 22 Zn 2.1341934 -0.0000000 0.0000000 -0.0000000 2.1341934 0.0000000 0.0000000 0.0000000 2.3630457 23 Zn 2.3980549 -0.0000000 0.0000000 -0.0000000 2.3980549 0.0000000 0.0000000 0.0000000 2.3326696 24 Zn 2.3980549 -0.0000000 0.0000000 -0.0000000 2.3980549 0.0000000 0.0000000 0.0000000 2.3326696 25 Rb 1.2752986 0.0000000 0.0000000 -0.0000000 1.2752986 0.0000000 0.0000000 0.0000000 1.2407495 26 Rb 1.2752986 0.0000000 0.0000000 -0.0000000 1.2752986 0.0000000 0.0000000 0.0000000 1.2407495 27 Rb 1.2752986 0.0000000 0.0000000 -0.0000000 1.2752986 0.0000000 0.0000000 0.0000000 1.2407495 28 Rb 1.2752986 0.0000000 0.0000000 -0.0000000 1.2752986 0.0000000 0.0000000 0.0000000 1.2407495 29 Rb 1.2664820 -0.0000000 0.0000000 -0.0000000 1.2664820 0.0000000 0.0000000 0.0000000 1.2203768 30 Rb 1.2664820 -0.0000000 0.0000000 -0.0000000 1.2664820 0.0000000 0.0000000 0.0000000 1.2203768 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (xxx) 0.00000001 (xxx) 0.00000001 (xxx) Max drift of fc2: 0.00000000 (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 ... [ 10 10 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: 0.55, Number of G-points: 309, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/28) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.477 ( 0.000 0.000 0.000) 0.000 1.477 ( 0.000 0.000 0.000) 0.000 1.612 ( 0.000 0.000 0.000) 0.000 1.612 ( 0.000 0.000 0.000) 0.000 2.249 ( 0.000 0.000 0.000) 0.000 2.249 ( 0.000 0.000 0.000) 0.000 2.334 ( 0.000 0.000 0.000) 0.000 2.478 ( 0.000 0.000 0.000) 0.000 2.501 ( 0.000 0.000 0.000) 0.000 2.536 ( 0.000 0.000 0.000) 0.000 2.694 ( 0.000 0.000 0.000) 0.000 2.694 ( 0.000 0.000 0.000) 0.000 2.772 ( 0.000 0.000 0.000) 0.000 2.842 ( 0.000 0.000 0.000) 0.000 2.842 ( 0.000 0.000 0.000) 0.000 2.987 ( 0.000 0.000 0.000) 0.000 3.009 ( 0.000 0.000 0.000) 0.000 3.124 ( 0.000 0.000 0.000) 0.000 3.124 ( 0.000 0.000 0.000) 0.000 3.231 ( 0.000 0.000 0.000) 0.000 3.231 ( 0.000 0.000 0.000) 0.000 3.270 ( 0.000 0.000 0.000) 0.000 3.270 ( 0.000 0.000 0.000) 0.000 3.345 ( 0.000 0.000 0.000) 0.000 3.345 ( 0.000 0.000 0.000) 0.000 3.502 ( 0.000 0.000 0.000) 0.000 3.594 ( 0.000 0.000 0.000) 0.000 3.694 ( 0.000 0.000 0.000) 0.000 3.902 ( 0.000 0.000 0.000) 0.000 3.902 ( 0.000 0.000 0.000) 0.000 3.917 ( 0.000 0.000 0.000) 0.000 4.117 ( 0.000 0.000 0.000) 0.000 4.117 ( 0.000 0.000 0.000) 0.000 4.266 ( 0.000 0.000 0.000) 0.000 4.615 ( 0.000 0.000 0.000) 0.000 4.746 ( 0.000 0.000 0.000) 0.000 4.746 ( 0.000 0.000 0.000) 0.000 4.836 ( 0.000 0.000 0.000) 0.000 4.860 ( 0.000 0.000 0.000) 0.000 4.860 ( 0.000 0.000 0.000) 0.000 5.217 ( 0.000 0.000 0.000) 0.000 5.217 ( 0.000 0.000 0.000) 0.000 5.333 ( 0.000 0.000 0.000) 0.000 5.333 ( 0.000 0.000 0.000) 0.000 5.461 ( 0.000 0.000 0.000) 0.000 5.878 ( 0.000 0.000 0.000) 0.000 5.878 ( 0.000 0.000 0.000) 0.000 6.007 ( 0.000 0.000 0.000) 0.000 6.007 ( 0.000 0.000 0.000) 0.000 6.027 ( 0.000 0.000 0.000) 0.000 6.153 ( 0.000 0.000 0.000) 0.000 6.282 ( 0.000 0.000 0.000) 0.000 6.282 ( 0.000 0.000 0.000) 0.000 6.413 ( 0.000 0.000 0.000) 0.000 6.413 ( 0.000 0.000 0.000) 0.000 6.782 ( 0.000 0.000 0.000) 0.000 6.782 ( 0.000 0.000 0.000) 0.000 6.857 ( 0.000 0.000 0.000) 0.000 6.942 ( 0.000 0.000 0.000) 0.000 6.942 ( 0.000 0.000 0.000) 0.000 7.026 ( 0.000 0.000 0.000) 0.000 7.026 ( 0.000 0.000 0.000) 0.000 7.090 ( 0.000 0.000 0.000) 0.000 7.218 ( 0.000 0.000 0.000) 0.000 7.218 ( 0.000 0.000 0.000) 0.000 7.419 ( 0.000 0.000 0.000) 0.000 7.723 ( 0.000 0.000 0.000) 0.000 8.360 ( 0.000 0.000 0.000) 0.000 8.360 ( 0.000 0.000 0.000) 0.000 9.102 ( 0.000 0.000 0.000) 0.000 9.102 ( 0.000 0.000 0.000) 0.000 9.744 ( 0.000 0.000 0.000) 0.000 9.912 ( 0.000 0.000 0.000) 0.000 9.912 ( 0.000 0.000 0.000) 0.000 10.121 ( 0.000 0.000 0.000) 0.000 10.121 ( 0.000 0.000 0.000) 0.000 11.523 ( 0.000 0.000 0.000) 0.000 11.523 ( 0.000 0.000 0.000) 0.000 11.560 ( 0.000 0.000 0.000) 0.000 11.560 ( 0.000 0.000 0.000) 0.000 11.643 ( 0.000 0.000 0.000) 0.000 12.327 ( 0.000 0.000 0.000) 0.000 12.335 ( 0.000 0.000 0.000) 0.000 13.455 ( 0.000 0.000 0.000) 0.000 14.227 ( 0.000 0.000 0.000) 0.000 14.804 ( 0.000 0.000 0.000) 0.000 14.904 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/28) ======================= q-point: ( 0.10 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.466 ( 20.474 11.821 0.000) 23.642 0.487 ( 21.337 12.319 0.000) 24.638 0.914 ( 39.656 22.895 0.000) 45.790 1.553 ( 6.438 3.717 0.000) 7.434 1.611 ( 10.441 6.028 0.000) 12.056 1.657 ( 3.856 2.226 0.000) 4.452 1.686 ( 5.948 3.434 0.000) 6.868 2.284 ( 2.961 1.710 0.000) 3.419 2.321 ( 4.879 2.817 0.000) 5.634 2.331 ( 0.367 0.212 0.000) 0.424 2.475 ( -0.047 -0.027 0.000) 0.054 2.501 ( -2.545 -1.470 0.000) 2.939 2.521 ( 1.951 1.127 0.000) 2.253 2.691 ( -0.368 -0.212 0.000) 0.424 2.725 ( 1.616 0.933 0.000) 1.866 2.788 ( 1.470 0.849 0.000) 1.698 2.825 ( -1.545 -0.892 0.000) 1.784 2.836 ( -0.992 -0.573 0.000) 1.145 2.976 ( -1.024 -0.591 0.000) 1.183 3.070 ( 4.853 2.802 0.000) 5.604 3.124 ( -0.247 -0.142 0.000) 0.285 3.170 ( 3.188 1.841 0.000) 3.682 3.218 ( -1.158 -0.668 0.000) 1.337 3.238 ( 1.427 0.824 0.000) 1.647 3.263 ( -0.064 -0.037 0.000) 0.074 3.334 ( -1.219 -0.704 0.000) 1.407 3.353 ( 7.046 4.068 0.000) 8.135 3.544 ( 3.646 2.105 0.000) 4.210 3.562 ( -5.393 -3.113 0.000) 6.227 3.639 ( 3.730 2.153 0.000) 4.307 3.686 ( -0.199 -0.115 0.000) 0.230 3.715 ( -4.887 -2.821 0.000) 5.643 3.914 ( 1.259 0.727 0.000) 1.454 4.113 ( -0.223 -0.129 0.000) 0.258 4.160 ( 8.044 4.644 0.000) 9.288 4.273 ( 11.095 6.406 0.000) 12.812 4.316 ( 4.101 2.368 0.000) 4.735 4.613 ( -0.414 -0.239 0.000) 0.478 4.746 ( -9.107 -5.258 0.000) 10.516 4.750 ( 0.561 0.324 0.000) 0.648 4.817 ( 5.464 3.155 0.000) 6.310 4.875 ( 1.479 0.854 0.000) 1.708 4.876 ( 3.536 2.042 0.000) 4.083 5.201 ( -1.455 -0.840 0.000) 1.681 5.247 ( -3.231 -1.866 0.000) 3.731 5.306 ( -2.304 -1.330 0.000) 2.661 5.348 ( 0.234 0.135 0.000) 0.271 5.421 ( -2.086 -1.204 0.000) 2.408 5.872 ( -0.527 -0.304 0.000) 0.608 5.979 ( -2.351 -1.357 0.000) 2.714 5.997 ( -2.755 -1.591 0.000) 3.181 6.110 ( 6.562 3.789 0.000) 7.577 6.171 ( 0.990 0.572 0.000) 1.143 6.291 ( 2.265 1.308 0.000) 2.616 6.311 ( 2.333 1.347 0.000) 2.694 6.352 ( -6.490 -3.747 0.000) 7.495 6.407 ( -0.525 -0.303 0.000) 0.607 6.693 ( -6.063 -3.501 0.000) 7.001 6.751 ( -2.006 -1.158 0.000) 2.317 6.765 ( -8.883 -5.128 0.000) 10.257 6.830 ( -11.743 -6.780 0.000) 13.560 6.923 ( 10.052 5.803 0.000) 11.607 6.987 ( 3.243 1.872 0.000) 3.745 7.019 ( -0.543 -0.314 0.000) 0.627 7.076 ( -2.286 -1.320 0.000) 2.639 7.144 ( 11.344 6.549 0.000) 13.099 7.216 ( -0.170 -0.098 0.000) 0.197 7.522 ( 6.777 3.913 0.000) 7.825 7.854 ( 8.292 4.788 0.000) 9.575 8.043 ( 0.618 0.357 0.000) 0.713 8.364 ( 0.283 0.163 0.000) 0.326 8.535 ( 14.335 8.277 0.000) 16.553 9.098 ( -0.336 -0.194 0.000) 0.388 9.372 ( 5.022 2.900 0.000) 5.799 9.615 ( -7.910 -4.567 0.000) 9.133 9.913 ( 0.071 0.041 0.000) 0.083 10.071 ( 10.445 6.031 0.000) 12.061 10.118 ( -0.312 -0.180 0.000) 0.361 10.287 ( 13.346 7.705 0.000) 15.410 11.082 ( -22.496 -12.988 0.000) 25.976 11.518 ( -0.436 -0.252 0.000) 0.503 11.554 ( -0.546 -0.315 0.000) 0.631 12.102 ( 20.778 11.996 0.000) 23.992 12.292 ( -3.094 -1.786 0.000) 3.572 12.299 ( -3.238 -1.870 0.000) 3.739 13.405 ( -4.248 -2.453 0.000) 4.906 13.450 ( 0.237 0.137 0.000) 0.274 14.112 ( -9.397 -5.426 0.000) 10.851 14.768 ( -3.079 -1.778 0.000) 3.555 14.875 ( -2.587 -1.494 0.000) 2.987 ======================= Grid point 2 (3/28) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.919 ( 19.523 11.272 0.000) 22.543 0.958 ( 20.213 11.670 0.000) 23.340 1.749 ( 10.479 6.050 0.000) 12.101 1.766 ( 35.089 20.259 0.000) 40.517 1.777 ( 6.555 3.785 0.000) 7.569 1.841 ( 7.116 4.108 0.000) 8.217 1.868 ( 10.820 6.247 0.000) 12.494 2.323 ( -0.432 -0.250 0.000) 0.499 2.373 ( 4.735 2.734 0.000) 5.468 2.411 ( 0.601 0.347 0.000) 0.694 2.438 ( -2.575 -1.487 0.000) 2.974 2.528 ( 5.889 3.400 0.000) 6.800 2.603 ( 5.225 3.017 0.000) 6.033 2.670 ( -1.717 -0.991 0.000) 1.983 2.752 ( 0.274 0.158 0.000) 0.316 2.770 ( -3.389 -1.956 0.000) 3.913 2.790 ( -2.816 -1.626 0.000) 3.251 2.831 ( 1.764 1.018 0.000) 2.036 2.941 ( -1.885 -1.089 0.000) 2.177 3.102 ( -1.965 -1.135 0.000) 2.269 3.159 ( 1.563 0.902 0.000) 1.805 3.168 ( -2.516 -1.452 0.000) 2.905 3.180 ( -2.086 -1.204 0.000) 2.409 3.284 ( -2.745 -1.585 0.000) 3.169 3.331 ( 6.857 3.959 0.000) 7.917 3.387 ( 10.482 6.052 0.000) 12.104 3.432 ( -4.368 -2.522 0.000) 5.044 3.531 ( 4.212 2.432 0.000) 4.864 3.663 ( 6.771 3.909 0.000) 7.819 3.688 ( 4.965 2.866 0.000) 5.733 3.725 ( 4.621 2.668 0.000) 5.336 3.738 ( 4.453 2.571 0.000) 5.142 3.967 ( 3.501 2.021 0.000) 4.042 4.112 ( 0.164 0.095 0.000) 0.190 4.320 ( 6.958 4.017 0.000) 8.034 4.437 ( 6.380 3.683 0.000) 7.367 4.481 ( -13.530 -7.811 0.000) 15.623 4.569 ( 13.138 7.585 0.000) 15.170 4.585 ( -2.153 -1.243 0.000) 2.485 4.774 ( 1.428 0.824 0.000) 1.648 4.932 ( 3.635 2.099 0.000) 4.197 4.950 ( 4.840 2.794 0.000) 5.589 4.991 ( 6.440 3.718 0.000) 7.437 5.147 ( -5.450 -3.146 0.000) 6.293 5.154 ( -2.641 -1.525 0.000) 3.050 5.236 ( -3.623 -2.092 0.000) 4.184 5.294 ( -2.806 -1.620 0.000) 3.241 5.446 ( 3.040 1.755 0.000) 3.511 5.848 ( -9.847 -5.685 0.000) 11.370 5.854 ( -1.086 -0.627 0.000) 1.254 5.910 ( -3.566 -2.059 0.000) 4.118 6.063 ( -12.230 -7.061 0.000) 14.122 6.213 ( -3.526 -2.036 0.000) 4.072 6.280 ( 7.580 4.376 0.000) 8.753 6.373 ( 2.966 1.713 0.000) 3.425 6.377 ( 3.682 2.126 0.000) 4.252 6.385 ( -1.521 -0.878 0.000) 1.756 6.555 ( -8.832 -5.099 0.000) 10.198 6.623 ( 0.410 0.236 0.000) 0.473 6.671 ( -2.445 -1.411 0.000) 2.823 6.712 ( -1.271 -0.734 0.000) 1.467 7.003 ( -0.846 -0.488 0.000) 0.976 7.027 ( -1.295 -0.748 0.000) 1.496 7.063 ( 3.236 1.868 0.000) 3.736 7.213 ( -0.046 -0.027 0.000) 0.054 7.215 ( 15.087 8.711 0.000) 17.421 7.416 ( 12.628 7.291 0.000) 14.582 7.658 ( 4.812 2.778 0.000) 5.557 8.027 ( 6.764 3.905 0.000) 7.810 8.068 ( 1.582 0.913 0.000) 1.826 8.371 ( 0.370 0.213 0.000) 0.427 8.946 ( 21.074 12.167 0.000) 24.334 9.087 ( -0.647 -0.373 0.000) 0.747 9.424 ( -8.880 -5.127 0.000) 10.253 9.556 ( 10.910 6.299 0.000) 12.598 9.915 ( 0.168 0.097 0.000) 0.194 10.109 ( -0.452 -0.261 0.000) 0.522 10.323 ( 8.812 5.088 0.000) 10.175 10.617 ( -15.582 -8.996 0.000) 17.993 10.649 ( 17.218 9.941 0.000) 19.882 11.504 ( -0.752 -0.434 0.000) 0.869 11.536 ( -0.930 -0.537 0.000) 1.073 12.178 ( -7.189 -4.151 0.000) 8.302 12.198 ( -5.553 -3.206 0.000) 6.413 12.521 ( 15.462 8.927 0.000) 17.854 13.280 ( -5.947 -3.433 0.000) 6.867 13.428 ( -3.540 -2.044 0.000) 4.088 13.874 ( -9.216 -5.321 0.000) 10.641 14.672 ( -5.325 -3.074 0.000) 6.149 14.790 ( -4.800 -2.771 0.000) 5.543 ======================= Grid point 3 (4/28) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.339 ( 17.531 10.122 0.000) 20.243 1.395 ( 18.462 10.659 0.000) 21.318 1.941 ( 7.733 4.465 0.000) 8.930 1.991 ( 6.074 3.507 0.000) 7.014 2.005 ( 11.736 6.776 0.000) 13.551 2.065 ( 6.441 3.719 0.000) 7.438 2.299 ( -1.829 -1.056 0.000) 2.111 2.314 ( 2.635 1.522 0.000) 3.043 2.404 ( -0.373 -0.215 0.000) 0.431 2.485 ( 4.828 2.788 0.000) 5.575 2.537 ( 20.502 11.837 0.000) 23.674 2.598 ( -4.976 -2.873 0.000) 5.745 2.672 ( -5.185 -2.993 0.000) 5.987 2.673 ( 5.808 3.353 0.000) 6.707 2.694 ( -1.449 -0.836 0.000) 1.673 2.730 ( -2.304 -1.330 0.000) 2.660 2.763 ( 5.016 2.896 0.000) 5.792 2.834 ( -1.624 -0.937 0.000) 1.875 2.906 ( -1.074 -0.620 0.000) 1.240 3.026 ( -4.733 -2.732 0.000) 5.465 3.103 ( -2.162 -1.248 0.000) 2.496 3.129 ( -2.352 -1.358 0.000) 2.715 3.170 ( 0.094 0.055 0.000) 0.109 3.214 ( -2.896 -1.672 0.000) 3.344 3.380 ( -0.351 -0.203 0.000) 0.405 3.526 ( 8.875 5.124 0.000) 10.248 3.538 ( 0.461 0.266 0.000) 0.532 3.648 ( 11.520 6.651 0.000) 13.302 3.823 ( 2.947 1.701 0.000) 3.403 3.839 ( 8.488 4.900 0.000) 9.801 3.906 ( 9.371 5.411 0.000) 10.821 3.928 ( 12.776 7.377 0.000) 14.753 4.060 ( 3.846 2.221 0.000) 4.441 4.125 ( 1.376 0.794 0.000) 1.589 4.175 ( -11.191 -6.461 0.000) 12.922 4.450 ( 3.530 2.038 0.000) 4.076 4.517 ( -3.833 -2.213 0.000) 4.427 4.591 ( 6.941 4.007 0.000) 8.015 4.807 ( 1.420 0.820 0.000) 1.640 4.836 ( 10.506 6.066 0.000) 12.131 4.972 ( -2.833 -1.636 0.000) 3.271 5.005 ( -7.225 -4.171 0.000) 8.342 5.026 ( 3.624 2.092 0.000) 4.185 5.083 ( -3.348 -1.933 0.000) 3.866 5.158 ( 7.979 4.607 0.000) 9.213 5.162 ( -1.933 -1.116 0.000) 2.232 5.297 ( 2.780 1.605 0.000) 3.211 5.525 ( 3.407 1.967 0.000) 3.934 5.583 ( -12.809 -7.396 0.000) 14.791 5.813 ( -8.567 -4.946 0.000) 9.892 5.820 ( -1.970 -1.137 0.000) 2.275 5.822 ( -4.196 -2.423 0.000) 4.845 6.028 ( -11.699 -6.754 0.000) 13.509 6.338 ( -2.517 -1.453 0.000) 2.906 6.387 ( 1.195 0.690 0.000) 1.380 6.438 ( 2.624 1.515 0.000) 3.030 6.467 ( 5.335 3.080 0.000) 6.160 6.475 ( 0.377 0.217 0.000) 0.435 6.616 ( -2.874 -1.659 0.000) 3.319 6.685 ( 3.665 2.116 0.000) 4.233 6.694 ( -0.382 -0.221 0.000) 0.441 6.984 ( -0.818 -0.472 0.000) 0.944 7.038 ( 2.097 1.211 0.000) 2.421 7.125 ( 2.190 1.264 0.000) 2.529 7.215 ( 0.291 0.168 0.000) 0.335 7.573 ( 15.887 9.173 0.000) 18.345 7.707 ( 12.921 7.460 0.000) 14.920 7.734 ( 1.972 1.138 0.000) 2.277 8.108 ( 1.747 1.009 0.000) 2.018 8.158 ( 4.806 2.775 0.000) 5.550 8.379 ( 0.256 0.148 0.000) 0.295 9.070 ( -0.793 -0.458 0.000) 0.916 9.219 ( -9.119 -5.265 0.000) 10.529 9.455 ( 23.308 13.457 0.000) 26.914 9.833 ( 12.768 7.371 0.000) 14.743 9.920 ( 0.240 0.138 0.000) 0.277 10.098 ( -17.593 -10.157 0.000) 20.314 10.099 ( -0.378 -0.218 0.000) 0.437 10.747 ( 15.786 9.114 0.000) 18.228 11.018 ( 14.812 8.552 0.000) 17.104 11.485 ( -0.814 -0.470 0.000) 0.940 11.514 ( -0.991 -0.572 0.000) 1.144 11.968 ( -11.360 -6.559 0.000) 13.117 12.055 ( -6.834 -3.945 0.000) 7.891 12.704 ( -1.655 -0.956 0.000) 1.911 13.238 ( 4.831 2.789 0.000) 5.578 13.242 ( -11.639 -6.720 0.000) 13.440 13.790 ( 1.310 0.756 0.000) 1.512 14.535 ( -6.635 -3.831 0.000) 7.661 14.665 ( -6.127 -3.538 0.000) 7.075 ======================= Grid point 4 (5/28) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.700 ( 14.193 8.194 0.000) 16.388 1.785 ( 15.890 9.174 0.000) 18.348 2.110 ( 6.633 3.830 0.000) 7.659 2.115 ( 4.930 2.847 0.000) 5.693 2.130 ( -2.150 -1.241 0.000) 2.483 2.258 ( 10.123 5.845 0.000) 11.689 2.265 ( 0.209 0.121 0.000) 0.242 2.282 ( -2.545 -1.469 0.000) 2.938 2.402 ( 0.190 0.110 0.000) 0.219 2.442 ( -8.464 -4.887 0.000) 9.773 2.543 ( -6.004 -3.466 0.000) 6.933 2.575 ( 2.737 1.580 0.000) 3.161 2.627 ( -3.206 -1.851 0.000) 3.703 2.658 ( -1.964 -1.134 0.000) 2.268 2.740 ( -0.330 -0.191 0.000) 0.381 2.794 ( -1.094 -0.631 0.000) 1.263 2.846 ( 3.805 2.197 0.000) 4.393 2.879 ( -1.371 -0.792 0.000) 1.584 2.900 ( -5.814 -3.357 0.000) 6.714 2.989 ( 12.097 6.984 0.000) 13.968 3.080 ( -1.851 -1.069 0.000) 2.138 3.134 ( 5.566 3.214 0.000) 6.428 3.161 ( -1.156 -0.667 0.000) 1.335 3.176 ( -0.099 -0.057 0.000) 0.114 3.348 ( -3.170 -1.830 0.000) 3.661 3.679 ( 11.486 6.632 0.000) 13.263 3.694 ( 5.444 3.143 0.000) 6.286 3.741 ( -10.274 -5.931 0.000) 11.863 3.873 ( 1.477 0.853 0.000) 1.706 3.925 ( 5.269 3.042 0.000) 6.084 4.032 ( 8.266 4.772 0.000) 9.545 4.106 ( 0.875 0.505 0.000) 1.010 4.183 ( 2.706 1.562 0.000) 3.124 4.217 ( 12.779 7.378 0.000) 14.756 4.299 ( 14.403 8.316 0.000) 16.631 4.412 ( -5.406 -3.121 0.000) 6.242 4.446 ( -3.569 -2.061 0.000) 4.122 4.738 ( 5.812 3.356 0.000) 6.712 4.802 ( -10.979 -6.339 0.000) 12.677 4.838 ( 1.328 0.767 0.000) 1.533 4.882 ( -3.987 -2.302 0.000) 4.604 5.002 ( -3.678 -2.123 0.000) 4.247 5.029 ( -2.028 -1.171 0.000) 2.342 5.071 ( 10.776 6.221 0.000) 12.443 5.205 ( 4.054 2.341 0.000) 4.681 5.268 ( -13.658 -7.886 0.000) 15.771 5.337 ( 7.253 4.187 0.000) 8.375 5.363 ( 2.277 1.314 0.000) 2.629 5.609 ( 3.011 1.738 0.000) 3.477 5.629 ( -10.431 -6.022 0.000) 12.045 5.729 ( -3.640 -2.102 0.000) 4.204 5.762 ( -3.044 -1.757 0.000) 3.515 5.821 ( -3.744 -2.161 0.000) 4.323 6.282 ( -2.150 -1.241 0.000) 2.482 6.396 ( 0.057 0.033 0.000) 0.066 6.481 ( -0.957 -0.553 0.000) 1.105 6.487 ( 1.606 0.927 0.000) 1.855 6.566 ( -0.713 -0.412 0.000) 0.823 6.567 ( 3.105 1.793 0.000) 3.586 6.691 ( -0.020 -0.011 0.000) 0.023 6.751 ( 2.022 1.167 0.000) 2.335 6.968 ( -0.484 -0.279 0.000) 0.559 7.096 ( 2.464 1.423 0.000) 2.845 7.161 ( 0.992 0.573 0.000) 1.145 7.223 ( 0.353 0.204 0.000) 0.408 7.757 ( 0.356 0.205 0.000) 0.411 7.893 ( 11.576 6.684 0.000) 13.367 7.974 ( 9.628 5.559 0.000) 11.118 8.141 ( 1.061 0.613 0.000) 1.226 8.242 ( 2.557 1.476 0.000) 2.952 8.383 ( 0.100 0.058 0.000) 0.115 9.032 ( -6.771 -3.909 0.000) 7.819 9.054 ( -0.575 -0.332 0.000) 0.664 9.742 ( -12.817 -7.400 0.000) 14.800 9.925 ( 0.189 0.109 0.000) 0.218 9.952 ( 19.079 11.015 0.000) 22.031 10.089 ( 8.947 5.166 0.000) 10.331 10.092 ( -0.193 -0.111 0.000) 0.223 11.101 ( 14.066 8.121 0.000) 16.242 11.293 ( 9.098 5.253 0.000) 10.506 11.470 ( -0.536 -0.309 0.000) 0.619 11.495 ( -0.646 -0.373 0.000) 0.745 11.685 ( -12.612 -7.281 0.000) 14.563 11.912 ( -5.200 -3.002 0.000) 6.004 12.531 ( -9.981 -5.763 0.000) 11.525 12.997 ( -8.601 -4.966 0.000) 9.932 13.428 ( 8.879 5.127 0.000) 10.253 13.863 ( 3.916 2.261 0.000) 4.522 14.386 ( -5.976 -3.450 0.000) 6.901 14.529 ( -5.320 -3.071 0.000) 6.143 ======================= Grid point 5 (6/28) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.943 ( -0.000 -0.000 0.000) 0.000 2.013 ( 0.000 0.000 0.000) 0.000 2.057 ( -0.000 -0.000 0.000) 0.000 2.149 ( 0.000 0.000 0.000) 0.000 2.210 ( -0.000 -0.000 0.000) 0.000 2.215 ( 0.000 0.000 0.000) 0.000 2.281 ( 0.000 0.000 0.000) 0.000 2.319 ( 0.000 0.000 0.000) 0.000 2.401 ( 0.000 0.000 0.000) 0.000 2.407 ( 0.000 0.000 0.000) 0.000 2.446 ( 0.000 0.000 0.000) 0.000 2.585 ( 0.000 0.000 0.000) 0.000 2.597 ( 0.000 0.000 0.000) 0.000 2.635 ( 0.000 0.000 0.000) 0.000 2.722 ( 0.000 0.000 0.000) 0.000 2.782 ( 0.000 0.000 0.000) 0.000 2.819 ( 0.000 0.000 0.000) 0.000 2.860 ( 0.000 0.000 0.000) 0.000 2.883 ( 0.000 0.000 0.000) 0.000 3.056 ( 0.000 0.000 0.000) 0.000 3.147 ( 0.000 0.000 0.000) 0.000 3.149 ( 0.000 0.000 0.000) 0.000 3.177 ( 0.000 0.000 0.000) 0.000 3.260 ( 0.000 0.000 0.000) 0.000 3.281 ( 0.000 0.000 0.000) 0.000 3.546 ( 0.000 0.000 0.000) 0.000 3.757 ( 0.000 0.000 0.000) 0.000 3.864 ( 0.000 0.000 0.000) 0.000 3.889 ( 0.000 0.000 0.000) 0.000 4.009 ( 0.000 0.000 0.000) 0.000 4.117 ( 0.000 0.000 0.000) 0.000 4.163 ( 0.000 0.000 0.000) 0.000 4.215 ( 0.000 0.000 0.000) 0.000 4.314 ( -0.000 -0.000 0.000) 0.000 4.372 ( 0.000 0.000 0.000) 0.000 4.482 ( 0.000 0.000 0.000) 0.000 4.521 ( 0.000 0.000 0.000) 0.000 4.550 ( -0.000 -0.000 0.000) 0.000 4.823 ( 0.000 0.000 0.000) 0.000 4.830 ( 0.000 0.000 0.000) 0.000 4.857 ( -0.000 -0.000 0.000) 0.000 4.942 ( 0.000 0.000 0.000) 0.000 5.000 ( 0.000 0.000 0.000) 0.000 5.062 ( 0.000 0.000 0.000) 0.000 5.261 ( -0.000 -0.000 0.000) 0.000 5.284 ( 0.000 0.000 0.000) 0.000 5.389 ( 0.000 0.000 0.000) 0.000 5.408 ( -0.000 -0.000 0.000) 0.000 5.437 ( -0.000 -0.000 0.000) 0.000 5.646 ( 0.000 0.000 0.000) 0.000 5.682 ( 0.000 0.000 0.000) 0.000 5.713 ( 0.000 0.000 0.000) 0.000 5.801 ( 0.000 0.000 0.000) 0.000 6.255 ( 0.000 0.000 0.000) 0.000 6.396 ( 0.000 0.000 0.000) 0.000 6.459 ( 0.000 0.000 0.000) 0.000 6.506 ( 0.000 0.000 0.000) 0.000 6.566 ( 0.000 0.000 0.000) 0.000 6.602 ( 0.000 0.000 0.000) 0.000 6.691 ( 0.000 0.000 0.000) 0.000 6.774 ( 0.000 0.000 0.000) 0.000 6.963 ( 0.000 0.000 0.000) 0.000 7.127 ( 0.000 0.000 0.000) 0.000 7.172 ( 0.000 0.000 0.000) 0.000 7.228 ( 0.000 0.000 0.000) 0.000 7.760 ( 0.000 0.000 0.000) 0.000 8.044 ( 0.000 0.000 0.000) 0.000 8.085 ( 0.000 0.000 0.000) 0.000 8.153 ( 0.000 0.000 0.000) 0.000 8.271 ( 0.000 0.000 0.000) 0.000 8.384 ( 0.000 0.000 0.000) 0.000 8.949 ( 0.000 0.000 0.000) 0.000 9.047 ( 0.000 0.000 0.000) 0.000 9.583 ( 0.000 0.000 0.000) 0.000 9.927 ( 0.000 0.000 0.000) 0.000 10.090 ( 0.000 0.000 0.000) 0.000 10.195 ( -0.000 -0.000 0.000) 0.000 10.202 ( 0.000 0.000 0.000) 0.000 11.286 ( 0.000 0.000 0.000) 0.000 11.412 ( 0.000 0.000 0.000) 0.000 11.463 ( 0.000 0.000 0.000) 0.000 11.487 ( 0.000 0.000 0.000) 0.000 11.497 ( -0.000 -0.000 0.000) 0.000 11.848 ( 0.000 0.000 0.000) 0.000 12.390 ( 0.000 0.000 0.000) 0.000 12.895 ( 0.000 0.000 0.000) 0.000 13.544 ( 0.000 0.000 0.000) 0.000 13.918 ( 0.000 0.000 0.000) 0.000 14.307 ( 0.000 0.000 0.000) 0.000 14.460 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 12 (7/28) ======================= q-point: ( 0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.800 ( 11.466 19.859 0.000) 22.931 0.837 ( 11.990 20.767 0.000) 23.980 1.546 ( 21.101 36.547 0.000) 42.201 1.689 ( 5.608 9.713 0.000) 11.216 1.743 ( 3.726 6.454 0.000) 7.452 1.796 ( 4.042 7.002 0.000) 8.085 1.800 ( 6.703 11.610 0.000) 13.406 2.324 ( 0.028 0.048 0.000) 0.056 2.351 ( 2.601 4.505 0.000) 5.202 2.399 ( 1.391 2.408 0.000) 2.781 2.455 ( -1.638 -2.837 0.000) 3.275 2.497 ( 2.250 3.898 0.000) 4.501 2.568 ( 2.165 3.751 0.000) 4.331 2.686 ( -0.224 -0.387 0.000) 0.447 2.746 ( 0.438 0.758 0.000) 0.876 2.789 ( -1.967 -3.406 0.000) 3.933 2.806 ( -1.044 -1.809 0.000) 2.089 2.819 ( 1.220 2.112 0.000) 2.439 2.948 ( -1.300 -2.251 0.000) 2.600 3.121 ( -0.514 -0.890 0.000) 1.028 3.180 ( -0.642 -1.112 0.000) 1.283 3.181 ( 4.518 7.826 0.000) 9.037 3.223 ( -0.232 -0.402 0.000) 0.464 3.254 ( 0.038 0.065 0.000) 0.075 3.288 ( 3.742 6.481 0.000) 7.484 3.310 ( -0.918 -1.591 0.000) 1.837 3.475 ( -2.943 -5.098 0.000) 5.887 3.497 ( 2.608 4.518 0.000) 5.217 3.597 ( 0.807 1.398 0.000) 1.614 3.630 ( 3.844 6.658 0.000) 7.688 3.699 ( 1.290 2.233 0.000) 2.579 3.744 ( 3.365 5.828 0.000) 6.730 3.984 ( 2.038 3.530 0.000) 4.076 4.100 ( 0.169 0.293 0.000) 0.338 4.342 ( 3.278 5.678 0.000) 6.556 4.362 ( 4.760 8.244 0.000) 9.519 4.456 ( 6.566 11.373 0.000) 13.132 4.568 ( -6.959 -12.053 0.000) 13.917 4.606 ( -0.474 -0.821 0.000) 0.948 4.743 ( -0.432 -0.749 0.000) 0.865 4.902 ( 1.121 1.941 0.000) 2.241 4.935 ( 4.471 7.744 0.000) 8.942 4.954 ( 3.323 5.756 0.000) 6.646 5.169 ( -1.344 -2.329 0.000) 2.689 5.177 ( -2.891 -5.008 0.000) 5.782 5.239 ( -2.474 -4.285 0.000) 4.947 5.368 ( -1.713 -2.967 0.000) 3.426 5.390 ( 1.362 2.359 0.000) 2.724 5.855 ( -0.821 -1.423 0.000) 1.643 5.864 ( -4.560 -7.899 0.000) 9.121 5.988 ( -1.288 -2.231 0.000) 2.576 6.159 ( -2.268 -3.928 0.000) 4.536 6.233 ( 4.609 7.983 0.000) 9.218 6.261 ( -5.463 -9.461 0.000) 10.925 6.293 ( 0.457 0.792 0.000) 0.915 6.341 ( -0.847 -1.468 0.000) 1.695 6.420 ( 4.232 7.331 0.000) 8.465 6.554 ( -2.954 -5.117 0.000) 5.909 6.625 ( -4.433 -7.678 0.000) 8.866 6.687 ( -2.579 -4.466 0.000) 5.157 6.834 ( 0.187 0.323 0.000) 0.373 6.938 ( 3.180 5.509 0.000) 6.361 7.014 ( -0.545 -0.943 0.000) 1.089 7.015 ( -2.242 -3.884 0.000) 4.485 7.188 ( 7.476 12.949 0.000) 14.952 7.223 ( 0.624 1.081 0.000) 1.248 7.322 ( 6.425 11.128 0.000) 12.849 7.622 ( 2.808 4.863 0.000) 5.616 7.983 ( 4.135 7.162 0.000) 8.270 8.053 ( 0.709 1.227 0.000) 1.417 8.449 ( 2.924 5.064 0.000) 5.848 8.706 ( 5.827 10.093 0.000) 11.655 9.189 ( 5.339 9.247 0.000) 10.677 9.410 ( 1.561 2.704 0.000) 3.122 9.476 ( -5.054 -8.754 0.000) 10.108 9.918 ( 0.264 0.457 0.000) 0.528 10.245 ( 4.058 7.028 0.000) 8.116 10.260 ( 7.124 12.339 0.000) 14.248 10.441 ( 6.797 11.773 0.000) 13.594 10.721 ( -12.093 -20.945 0.000) 24.185 11.506 ( -0.526 -0.911 0.000) 1.052 11.539 ( -0.684 -1.184 0.000) 1.367 12.225 ( -2.954 -5.116 0.000) 5.907 12.228 ( -3.053 -5.287 0.000) 6.105 12.428 ( 10.693 18.520 0.000) 21.385 13.314 ( -3.825 -6.625 0.000) 7.650 13.466 ( 0.666 1.154 0.000) 1.333 13.917 ( -7.599 -13.162 0.000) 15.198 14.702 ( -2.789 -4.830 0.000) 5.578 14.817 ( -2.501 -4.331 0.000) 5.001 ======================= Grid point 13 (8/28) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.196 ( 13.895 16.028 0.000) 21.212 1.250 ( 14.312 17.126 0.000) 22.319 1.888 ( 5.518 7.332 0.000) 9.176 1.911 ( 8.671 9.988 0.000) 13.227 1.937 ( 5.081 5.427 0.000) 7.434 2.009 ( 6.105 7.308 0.000) 9.522 2.218 ( 17.589 20.148 0.000) 26.746 2.319 ( -0.800 0.063 0.000) 0.803 2.402 ( -0.283 -1.036 0.000) 1.074 2.427 ( 3.302 3.818 0.000) 5.048 2.455 ( 3.521 5.100 0.000) 6.197 2.618 ( -0.516 -1.914 0.000) 1.982 2.622 ( 5.061 5.675 0.000) 7.604 2.693 ( -0.660 -0.559 0.000) 0.865 2.717 ( -1.480 0.100 0.000) 1.483 2.740 ( 0.082 -0.886 0.000) 0.890 2.758 ( -2.372 -1.808 0.000) 2.982 2.849 ( -0.355 0.472 0.000) 0.590 2.896 ( -0.918 -3.236 0.000) 3.363 3.069 ( -3.026 -3.073 0.000) 4.313 3.147 ( -2.377 -0.292 0.000) 2.395 3.202 ( -3.918 3.903 0.000) 5.530 3.228 ( -3.241 5.204 0.000) 6.131 3.262 ( -3.180 -0.772 0.000) 3.272 3.380 ( 1.486 -0.239 0.000) 1.505 3.407 ( 6.994 2.358 0.000) 7.381 3.472 ( 11.610 2.724 0.000) 11.925 3.483 ( 2.452 -4.065 0.000) 4.747 3.787 ( 5.245 7.482 0.000) 9.137 3.804 ( 9.257 9.108 0.000) 12.987 3.807 ( 7.454 6.096 0.000) 9.630 3.844 ( 1.227 5.378 0.000) 5.516 4.050 ( 1.596 4.867 0.000) 5.122 4.129 ( 1.682 2.297 0.000) 2.847 4.304 ( -10.728 -9.346 0.000) 14.228 4.426 ( 1.927 4.928 0.000) 5.292 4.539 ( 5.933 7.026 0.000) 9.196 4.568 ( -3.246 -0.736 0.000) 3.329 4.703 ( 10.534 6.380 0.000) 12.315 4.729 ( 1.982 -4.964 0.000) 5.345 4.951 ( 2.826 0.472 0.000) 2.865 5.034 ( -2.541 -4.871 0.000) 5.494 5.065 ( 0.532 7.272 0.000) 7.292 5.111 ( -2.227 -2.120 0.000) 3.075 5.122 ( 3.410 5.640 0.000) 6.590 5.177 ( -0.621 -2.053 0.000) 2.145 5.293 ( -2.743 -0.767 0.000) 2.848 5.462 ( 4.701 0.324 0.000) 4.712 5.685 ( -7.313 -7.850 0.000) 10.729 5.813 ( -1.553 -3.168 0.000) 3.529 5.905 ( -6.135 -0.686 0.000) 6.173 5.955 ( -11.286 -6.082 0.000) 12.821 6.096 ( -4.821 -8.083 0.000) 9.412 6.298 ( 2.871 -5.825 0.000) 6.494 6.355 ( 0.693 -0.234 0.000) 0.732 6.395 ( 5.783 5.929 0.000) 8.283 6.485 ( -1.925 4.285 0.000) 4.698 6.492 ( -4.094 -2.444 0.000) 4.767 6.604 ( 6.647 3.793 0.000) 7.653 6.630 ( -1.404 -2.755 0.000) 3.092 6.800 ( -4.420 3.960 0.000) 5.934 6.964 ( 1.261 -3.795 0.000) 3.999 6.995 ( -0.497 -0.917 0.000) 1.043 7.077 ( 5.907 2.726 0.000) 6.506 7.254 ( 0.140 3.952 0.000) 3.954 7.468 ( 9.256 14.622 0.000) 17.306 7.569 ( 11.390 8.079 0.000) 13.964 7.693 ( 2.476 0.703 0.000) 2.573 8.088 ( 1.600 1.347 0.000) 2.092 8.112 ( 4.204 4.371 0.000) 6.064 8.506 ( -5.522 11.921 0.000) 13.138 8.919 ( 13.684 -3.958 0.000) 14.245 9.290 ( -6.861 -8.186 0.000) 10.681 9.374 ( 1.647 14.994 0.000) 15.084 9.584 ( 16.849 2.551 0.000) 17.041 9.919 ( -0.825 -0.897 0.000) 1.219 10.298 ( -15.455 -9.245 0.000) 18.010 10.315 ( -8.060 17.186 0.000) 18.983 10.562 ( 13.741 6.648 0.000) 15.265 10.749 ( 19.348 0.738 0.000) 19.362 11.483 ( -0.717 -1.736 0.000) 1.879 11.508 ( -0.803 -2.400 0.000) 2.531 12.083 ( -7.517 -5.321 0.000) 9.210 12.106 ( -4.808 -6.087 0.000) 7.757 12.748 ( 5.325 13.523 0.000) 14.534 13.183 ( -1.250 -6.383 0.000) 6.504 13.430 ( -10.797 2.303 0.000) 11.040 13.708 ( 1.798 -10.843 0.000) 10.991 14.586 ( -4.776 -5.621 0.000) 7.376 14.709 ( -4.437 -5.499 0.000) 7.066 ======================= Grid point 14 (9/28) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.567 ( 13.055 12.522 0.000) 18.090 1.644 ( 13.943 14.101 0.000) 19.830 2.055 ( 5.422 6.256 0.000) 8.279 2.071 ( 5.055 5.120 0.000) 7.195 2.131 ( 2.154 2.401 0.000) 3.225 2.157 ( 8.938 7.921 0.000) 11.942 2.297 ( -2.029 1.573 0.000) 2.567 2.306 ( -1.713 -1.303 0.000) 2.153 2.396 ( 0.705 -0.386 0.000) 0.804 2.525 ( -6.200 -4.435 0.000) 7.624 2.555 ( 2.690 3.848 0.000) 4.695 2.596 ( -4.482 -3.948 0.000) 5.973 2.653 ( -2.955 -3.482 0.000) 4.567 2.688 ( -2.800 -1.364 0.000) 3.115 2.726 ( 1.652 0.702 0.000) 1.795 2.795 ( 8.273 8.191 0.000) 11.642 2.812 ( -1.769 -0.758 0.000) 1.925 2.854 ( 9.877 7.052 0.000) 12.136 2.868 ( -0.159 -2.548 0.000) 2.553 2.976 ( -4.219 -2.826 0.000) 5.078 3.123 ( -0.462 3.836 0.000) 3.864 3.171 ( -5.298 5.877 0.000) 7.913 3.202 ( -2.986 -0.385 0.000) 3.011 3.230 ( -2.941 5.672 0.000) 6.389 3.371 ( -0.822 0.347 0.000) 0.892 3.545 ( 9.624 3.380 0.000) 10.201 3.631 ( 8.586 5.119 0.000) 9.996 3.707 ( 13.806 0.307 0.000) 13.810 3.835 ( -5.475 -6.729 0.000) 8.675 3.884 ( -0.801 3.180 0.000) 3.279 4.005 ( 7.301 0.994 0.000) 7.369 4.037 ( 8.138 7.410 0.000) 11.006 4.133 ( 2.773 3.868 0.000) 4.760 4.148 ( 3.023 3.087 0.000) 4.321 4.220 ( 3.603 8.191 0.000) 8.948 4.473 ( -0.992 1.158 0.000) 1.525 4.484 ( -5.022 -1.398 0.000) 5.213 4.692 ( 4.524 5.452 0.000) 7.085 4.718 ( 4.171 -7.289 0.000) 8.398 4.880 ( -4.675 -6.321 0.000) 7.862 4.932 ( 9.114 2.656 0.000) 9.493 4.958 ( -2.493 -1.519 0.000) 2.919 5.034 ( -3.070 -3.085 0.000) 4.353 5.095 ( -3.980 3.772 0.000) 5.483 5.160 ( 1.173 2.235 0.000) 2.524 5.298 ( 5.859 9.298 0.000) 10.990 5.309 ( 3.718 -1.121 0.000) 3.883 5.450 ( -8.409 -4.666 0.000) 9.617 5.574 ( 2.170 3.527 0.000) 4.142 5.706 ( -8.041 -8.054 0.000) 11.380 5.773 ( -1.437 -3.305 0.000) 3.603 5.789 ( -5.935 -1.323 0.000) 6.081 5.930 ( -8.405 -0.993 0.000) 8.464 6.288 ( 4.737 -8.894 0.000) 10.077 6.309 ( -3.198 -2.476 0.000) 4.044 6.472 ( 1.478 -0.522 0.000) 1.567 6.499 ( -0.335 2.527 0.000) 2.549 6.536 ( 3.889 4.625 0.000) 6.043 6.571 ( -1.881 -2.843 0.000) 3.409 6.717 ( 0.975 3.390 0.000) 3.527 6.786 ( -1.772 5.515 0.000) 5.793 6.972 ( 2.670 -3.011 0.000) 4.024 6.985 ( 1.212 -2.002 0.000) 2.341 7.175 ( 1.422 4.602 0.000) 4.817 7.303 ( -0.913 6.948 0.000) 7.008 7.723 ( 1.758 -1.600 0.000) 2.377 7.760 ( 11.113 8.426 0.000) 13.946 7.849 ( 11.804 7.238 0.000) 13.847 8.125 ( 1.373 0.716 0.000) 1.549 8.207 ( 3.178 2.010 0.000) 3.760 8.515 ( -7.132 12.507 0.000) 14.398 9.036 ( 3.616 -1.408 0.000) 3.880 9.099 ( -6.614 -6.331 0.000) 9.155 9.600 ( 17.174 -2.591 0.000) 17.368 9.790 ( -7.612 -12.958 0.000) 15.029 9.933 ( 14.032 10.336 0.000) 17.428 10.060 ( -8.307 6.085 0.000) 10.297 10.338 ( -8.352 17.165 0.000) 19.089 10.892 ( 16.856 5.251 0.000) 17.655 11.049 ( 17.196 -4.729 0.000) 17.834 11.445 ( -0.977 -3.198 0.000) 3.344 11.464 ( -0.512 -4.767 0.000) 4.795 11.883 ( -10.856 -2.167 0.000) 11.070 11.959 ( -5.256 -5.545 0.000) 7.640 12.747 ( -13.218 5.668 0.000) 14.382 13.193 ( -15.291 1.677 0.000) 15.383 13.276 ( 12.496 0.957 0.000) 12.533 13.752 ( 8.462 -3.961 0.000) 9.343 14.439 ( -5.532 -5.839 0.000) 8.043 14.569 ( -4.908 -6.223 0.000) 7.925 ======================= Grid point 15 (10/28) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.868 ( 9.874 8.466 0.000) 13.007 1.987 ( 11.479 10.958 0.000) 15.870 2.087 ( -6.281 -2.531 0.000) 6.772 2.164 ( 2.318 2.317 0.000) 3.277 2.198 ( 1.305 3.392 0.000) 3.634 2.261 ( -2.336 0.274 0.000) 2.352 2.280 ( 0.523 1.120 0.000) 1.236 2.347 ( -6.696 -4.402 0.000) 8.013 2.376 ( 4.961 5.050 0.000) 7.079 2.416 ( 0.366 1.591 0.000) 1.632 2.477 ( -4.568 -2.853 0.000) 5.386 2.581 ( -1.074 -2.753 0.000) 2.955 2.604 ( -0.025 1.006 0.000) 1.006 2.640 ( -0.980 -0.902 0.000) 1.332 2.705 ( -0.069 -3.117 0.000) 3.117 2.793 ( -0.644 0.507 0.000) 0.820 2.825 ( -1.721 -2.292 0.000) 2.867 2.882 ( 0.981 1.618 0.000) 1.892 2.892 ( -3.032 0.225 0.000) 3.040 3.066 ( 7.046 0.903 0.000) 7.103 3.143 ( -5.222 7.410 0.000) 9.065 3.152 ( -1.671 -2.321 0.000) 2.860 3.236 ( -3.075 5.915 0.000) 6.667 3.242 ( 5.387 7.902 0.000) 9.564 3.354 ( -3.460 4.580 0.000) 5.740 3.591 ( -9.238 -8.310 0.000) 12.426 3.762 ( 3.325 4.157 0.000) 5.323 3.804 ( 8.199 4.023 0.000) 9.133 3.895 ( -0.155 1.335 0.000) 1.344 3.918 ( 9.984 -1.032 0.000) 10.037 4.089 ( 3.749 -0.487 0.000) 3.781 4.133 ( 0.409 -0.152 0.000) 0.437 4.189 ( 1.003 -0.632 0.000) 1.186 4.317 ( 5.332 -2.520 0.000) 5.898 4.373 ( 3.079 0.357 0.000) 3.099 4.442 ( 3.891 1.982 0.000) 4.367 4.448 ( 0.327 8.387 0.000) 8.394 4.662 ( -10.084 -6.162 0.000) 11.818 4.730 ( 4.633 -6.397 0.000) 7.898 4.813 ( 2.531 3.613 0.000) 4.411 4.854 ( -4.747 -3.459 0.000) 5.874 4.954 ( -2.490 -2.787 0.000) 3.738 5.069 ( -3.394 5.582 0.000) 6.533 5.156 ( 12.224 2.127 0.000) 12.407 5.177 ( -4.056 0.882 0.000) 4.151 5.309 ( -2.668 3.973 0.000) 4.785 5.363 ( 0.762 0.110 0.000) 0.770 5.432 ( -4.082 -3.337 0.000) 5.272 5.499 ( -2.344 2.438 0.000) 3.382 5.643 ( 1.424 1.921 0.000) 2.391 5.695 ( -2.747 -1.419 0.000) 3.092 5.746 ( -1.927 0.081 0.000) 1.929 5.819 ( -3.519 0.844 0.000) 3.619 6.243 ( -0.619 -3.100 0.000) 3.161 6.285 ( 5.387 -9.441 0.000) 10.870 6.478 ( -0.740 0.386 0.000) 0.835 6.509 ( -0.440 1.130 0.000) 1.213 6.536 ( 1.078 -2.676 0.000) 2.885 6.619 ( 1.117 3.010 0.000) 3.210 6.721 ( -1.297 1.115 0.000) 1.710 6.826 ( -2.146 6.533 0.000) 6.877 6.975 ( -0.425 0.684 0.000) 0.805 6.999 ( 4.552 -6.645 0.000) 8.055 7.219 ( -1.828 5.304 0.000) 5.610 7.346 ( -3.082 8.051 0.000) 8.621 7.728 ( 1.420 -2.481 0.000) 2.859 7.980 ( 7.577 1.851 0.000) 7.800 8.050 ( 4.895 1.752 0.000) 5.199 8.146 ( 0.689 -0.095 0.000) 0.695 8.256 ( 1.470 0.030 0.000) 1.470 8.515 ( -7.168 12.420 0.000) 14.340 8.972 ( -3.081 -1.433 0.000) 3.398 9.053 ( -0.193 0.503 0.000) 0.539 9.550 ( -3.369 -10.484 0.000) 11.012 9.828 ( 14.341 -9.555 0.000) 17.233 10.035 ( -5.642 9.525 0.000) 11.070 10.147 ( 4.232 -1.003 0.000) 4.349 10.415 ( -3.813 18.606 0.000) 18.993 11.196 ( 14.051 1.177 0.000) 14.101 11.196 ( 9.084 -11.990 0.000) 15.043 11.385 ( -0.757 -10.173 0.000) 10.201 11.401 ( 0.174 -2.136 0.000) 2.143 11.725 ( -8.181 5.220 0.000) 9.705 11.846 ( -1.920 -3.449 0.000) 3.947 12.580 ( -12.611 10.200 0.000) 16.220 13.014 ( -9.562 6.507 0.000) 11.565 13.471 ( 7.909 -0.915 0.000) 7.961 13.852 ( 5.975 -3.211 0.000) 6.783 14.311 ( -2.656 -4.010 0.000) 4.810 14.448 ( -1.694 -5.128 0.000) 5.400 ======================= Grid point 23 (11/28) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.516 ( 9.312 16.129 0.000) 18.625 1.594 ( 10.125 17.537 0.000) 20.250 2.046 ( 3.222 5.581 0.000) 6.445 2.047 ( 4.895 8.478 0.000) 9.789 2.118 ( 6.088 10.546 0.000) 12.177 2.124 ( 2.192 3.797 0.000) 4.384 2.314 ( -0.820 -1.421 0.000) 1.641 2.334 ( 0.942 1.632 0.000) 1.885 2.379 ( -0.562 -0.973 0.000) 1.123 2.553 ( 2.580 4.468 0.000) 5.159 2.555 ( -2.694 -4.666 0.000) 5.388 2.619 ( -2.402 -4.160 0.000) 4.803 2.658 ( -2.340 -4.054 0.000) 4.681 2.708 ( -1.636 -2.833 0.000) 3.272 2.713 ( 1.087 1.883 0.000) 2.174 2.752 ( 9.367 16.225 0.000) 18.735 2.813 ( 2.751 4.764 0.000) 5.501 2.837 ( -0.632 -1.094 0.000) 1.263 2.843 ( -0.940 -1.628 0.000) 1.880 2.990 ( -2.563 -4.439 0.000) 5.125 3.163 ( 1.348 2.335 0.000) 2.697 3.228 ( -1.773 -3.071 0.000) 3.546 3.301 ( 2.649 4.589 0.000) 5.299 3.320 ( 2.000 3.463 0.000) 3.999 3.414 ( 0.912 1.580 0.000) 1.824 3.436 ( 3.958 6.855 0.000) 7.916 3.530 ( 2.641 4.575 0.000) 5.283 3.545 ( 4.676 8.100 0.000) 9.353 3.865 ( -1.746 -3.024 0.000) 3.492 3.923 ( 1.210 2.096 0.000) 2.421 3.945 ( 4.602 7.971 0.000) 9.204 3.948 ( 2.929 5.073 0.000) 5.858 4.135 ( 2.219 3.843 0.000) 4.437 4.184 ( -0.584 -1.012 0.000) 1.169 4.216 ( 3.622 6.273 0.000) 7.244 4.506 ( 2.089 3.619 0.000) 4.179 4.539 ( -1.715 -2.970 0.000) 3.429 4.619 ( -2.545 -4.407 0.000) 5.089 4.682 ( 3.639 6.303 0.000) 7.278 4.821 ( 3.260 5.647 0.000) 6.520 4.909 ( -3.588 -6.214 0.000) 7.176 4.957 ( -0.163 -0.281 0.000) 0.325 5.045 ( -2.281 -3.950 0.000) 4.561 5.177 ( 1.262 2.186 0.000) 2.525 5.196 ( 2.885 4.996 0.000) 5.769 5.233 ( -2.511 -4.350 0.000) 5.022 5.297 ( 6.062 10.500 0.000) 12.125 5.451 ( -1.058 -1.832 0.000) 2.115 5.604 ( 0.098 0.169 0.000) 0.195 5.746 ( -7.545 -13.069 0.000) 15.091 5.760 ( -1.077 -1.866 0.000) 2.154 5.868 ( -1.924 -3.332 0.000) 3.848 6.011 ( -1.489 -2.580 0.000) 2.979 6.168 ( -3.443 -5.963 0.000) 6.885 6.325 ( -2.452 -4.247 0.000) 4.904 6.453 ( -0.372 -0.645 0.000) 0.745 6.512 ( 3.174 5.498 0.000) 6.349 6.534 ( 0.770 1.334 0.000) 1.540 6.569 ( -1.925 -3.335 0.000) 3.850 6.724 ( 2.730 4.728 0.000) 5.460 6.844 ( 1.540 2.668 0.000) 3.080 6.909 ( -0.762 -1.320 0.000) 1.524 6.983 ( -0.204 -0.354 0.000) 0.408 7.182 ( 3.869 6.702 0.000) 7.739 7.347 ( 2.980 5.162 0.000) 5.961 7.697 ( -0.062 -0.107 0.000) 0.123 7.721 ( 4.879 8.451 0.000) 9.758 7.759 ( 7.786 13.486 0.000) 15.573 8.115 ( 0.717 1.242 0.000) 1.434 8.187 ( 1.820 3.152 0.000) 3.639 8.758 ( 5.759 9.974 0.000) 11.517 8.887 ( 1.675 2.901 0.000) 3.350 9.124 ( -4.669 -8.086 0.000) 9.337 9.440 ( -0.356 -0.617 0.000) 0.712 9.792 ( -7.259 -12.573 0.000) 14.518 9.856 ( 10.078 17.456 0.000) 20.156 10.193 ( 0.166 0.287 0.000) 0.331 10.651 ( 6.825 11.820 0.000) 13.649 10.716 ( 0.449 0.778 0.000) 0.898 10.739 ( 5.769 9.992 0.000) 11.538 11.439 ( -1.528 -2.647 0.000) 3.056 11.444 ( -2.404 -4.165 0.000) 4.809 11.959 ( -4.345 -7.526 0.000) 8.690 11.982 ( -3.432 -5.945 0.000) 6.865 13.022 ( 6.645 11.509 0.000) 13.289 13.044 ( -2.820 -4.884 0.000) 5.639 13.459 ( -4.317 -7.477 0.000) 8.634 13.541 ( 1.465 2.537 0.000) 2.929 14.458 ( -4.207 -7.287 0.000) 8.415 14.579 ( -4.381 -7.588 0.000) 8.762 ======================= Grid point 24 (12/28) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.807 ( 8.627 11.549 0.000) 14.416 1.921 ( 10.121 13.722 0.000) 17.051 2.140 ( -1.957 -0.971 0.000) 2.185 2.147 ( 2.968 4.114 0.000) 5.072 2.201 ( 3.671 6.150 0.000) 7.162 2.283 ( 2.330 3.806 0.000) 4.463 2.285 ( -0.746 -0.147 0.000) 0.760 2.368 ( 1.277 4.774 0.000) 4.942 2.409 ( 2.980 2.642 0.000) 3.983 2.431 ( -6.713 -4.918 0.000) 8.322 2.525 ( -4.432 -3.421 0.000) 5.598 2.562 ( -1.332 -5.470 0.000) 5.630 2.613 ( 0.565 1.605 0.000) 1.701 2.647 ( -1.739 -2.460 0.000) 3.012 2.679 ( -1.445 -4.083 0.000) 4.331 2.800 ( -1.076 -1.907 0.000) 2.190 2.843 ( -1.032 0.861 0.000) 1.344 2.887 ( 1.299 3.419 0.000) 3.657 2.917 ( -1.304 -2.977 0.000) 3.250 2.973 ( 5.549 3.236 0.000) 6.424 3.153 ( -2.348 -4.309 0.000) 4.907 3.257 ( 3.388 9.039 0.000) 9.653 3.345 ( -5.989 11.236 0.000) 12.732 3.368 ( -2.635 7.837 0.000) 8.268 3.459 ( -1.001 7.834 0.000) 7.898 3.628 ( 1.563 -7.427 0.000) 7.590 3.674 ( 10.513 8.117 0.000) 13.282 3.707 ( 7.531 2.113 0.000) 7.822 3.753 ( 1.813 -0.464 0.000) 1.871 3.929 ( -1.395 1.547 0.000) 2.083 4.025 ( 3.120 1.800 0.000) 3.602 4.101 ( 7.628 -0.985 0.000) 7.691 4.162 ( -1.333 -4.620 0.000) 4.808 4.189 ( 0.158 1.375 0.000) 1.384 4.321 ( 3.064 1.183 0.000) 3.284 4.453 ( -3.004 -3.454 0.000) 4.577 4.566 ( -1.987 8.517 0.000) 8.746 4.626 ( 4.450 1.597 0.000) 4.728 4.713 ( -1.545 -3.712 0.000) 4.020 4.842 ( -2.010 4.233 0.000) 4.686 4.913 ( -4.205 -1.866 0.000) 4.601 4.958 ( 1.197 -2.789 0.000) 3.035 4.971 ( 6.695 -0.936 0.000) 6.760 5.139 ( -1.276 -3.495 0.000) 3.721 5.221 ( -1.627 4.927 0.000) 5.189 5.311 ( 4.255 4.627 0.000) 6.286 5.414 ( -1.392 -0.151 0.000) 1.400 5.466 ( -4.158 -4.881 0.000) 6.412 5.536 ( 1.964 5.005 0.000) 5.376 5.645 ( 1.288 2.889 0.000) 3.163 5.748 ( 0.474 -0.126 0.000) 0.490 5.770 ( -6.739 -0.518 0.000) 6.759 5.938 ( -6.392 0.680 0.000) 6.428 6.093 ( 3.822 -10.314 0.000) 11.000 6.216 ( -2.142 -7.188 0.000) 7.500 6.458 ( 1.278 -0.863 0.000) 1.542 6.511 ( -0.954 -3.093 0.000) 3.237 6.545 ( -1.147 2.371 0.000) 2.634 6.608 ( 3.107 2.670 0.000) 4.097 6.737 ( -1.038 -1.423 0.000) 1.761 6.905 ( 1.345 -1.496 0.000) 2.012 6.934 ( 0.179 8.631 0.000) 8.633 6.980 ( 0.107 -0.324 0.000) 0.342 7.296 ( 1.038 6.834 0.000) 6.913 7.442 ( 0.831 6.822 0.000) 6.873 7.690 ( 0.263 -1.794 0.000) 1.813 7.877 ( 6.348 4.130 0.000) 7.573 7.980 ( 5.998 4.942 0.000) 7.771 8.134 ( 0.593 0.178 0.000) 0.619 8.233 ( 1.355 0.716 0.000) 1.532 8.813 ( -9.130 16.408 0.000) 18.777 9.005 ( -2.487 -2.251 0.000) 3.355 9.032 ( 5.749 1.046 0.000) 5.843 9.506 ( 12.118 -4.051 0.000) 12.777 9.517 ( -7.200 -14.260 0.000) 15.975 10.071 ( 2.438 -0.838 0.000) 2.578 10.239 ( -3.403 11.489 0.000) 11.983 10.658 ( -5.044 14.928 0.000) 15.757 10.928 ( 11.456 -2.353 0.000) 11.695 10.940 ( 12.378 -2.694 0.000) 12.667 11.351 ( -2.646 -5.490 0.000) 6.094 11.380 ( -1.417 -3.772 0.000) 4.029 11.826 ( -3.384 -4.284 0.000) 5.460 11.868 ( -4.472 -3.238 0.000) 5.522 12.908 ( -11.920 9.737 0.000) 15.392 13.276 ( 12.662 -0.854 0.000) 12.691 13.290 ( -12.136 7.377 0.000) 14.202 13.663 ( 10.376 -4.553 0.000) 11.331 14.316 ( -3.866 -6.368 0.000) 7.450 14.428 ( -3.760 -7.768 0.000) 8.630 ======================= Grid point 25 (13/28) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.993 ( -1.381 2.392 0.000) 2.762 2.065 ( -1.040 1.802 0.000) 2.081 2.175 ( -1.210 2.096 0.000) 2.420 2.190 ( -2.797 4.844 0.000) 5.594 2.218 ( -0.269 0.466 0.000) 0.538 2.277 ( -0.139 0.240 0.000) 0.277 2.298 ( -0.446 0.772 0.000) 0.892 2.320 ( -0.867 1.501 0.000) 1.734 2.436 ( -0.720 1.247 0.000) 1.440 2.451 ( -0.311 0.539 0.000) 0.623 2.463 ( -1.561 2.703 0.000) 3.121 2.519 ( 2.050 -3.550 0.000) 4.099 2.613 ( 0.008 -0.014 0.000) 0.016 2.618 ( 0.719 -1.246 0.000) 1.439 2.638 ( 1.807 -3.131 0.000) 3.615 2.784 ( 0.741 -1.283 0.000) 1.482 2.827 ( -1.202 2.083 0.000) 2.405 2.892 ( 0.291 -0.505 0.000) 0.583 2.917 ( -1.206 2.089 0.000) 2.412 3.053 ( 1.344 -2.329 0.000) 2.689 3.085 ( 1.624 -2.812 0.000) 3.247 3.343 ( -6.776 11.736 0.000) 13.552 3.384 ( -5.011 8.679 0.000) 10.021 3.437 ( -5.501 9.528 0.000) 11.002 3.451 ( 1.874 -3.246 0.000) 3.749 3.497 ( -4.795 8.306 0.000) 9.591 3.783 ( 2.981 -5.163 0.000) 5.961 3.814 ( 0.134 -0.232 0.000) 0.268 3.876 ( 2.746 -4.756 0.000) 5.492 3.938 ( -1.595 2.762 0.000) 3.189 4.034 ( 3.420 -5.924 0.000) 6.840 4.106 ( -0.180 0.311 0.000) 0.359 4.151 ( 0.653 -1.131 0.000) 1.306 4.207 ( 6.161 -10.670 0.000) 12.321 4.345 ( 1.217 -2.108 0.000) 2.434 4.399 ( 2.017 -3.494 0.000) 4.034 4.610 ( -2.212 3.832 0.000) 4.425 4.651 ( -4.403 7.626 0.000) 8.806 4.720 ( -2.587 4.481 0.000) 5.174 4.824 ( -0.522 0.905 0.000) 1.045 4.868 ( -0.964 1.669 0.000) 1.927 4.898 ( 1.285 -2.225 0.000) 2.569 5.117 ( 3.655 -6.330 0.000) 7.309 5.122 ( 3.913 -6.777 0.000) 7.825 5.223 ( -4.803 8.319 0.000) 9.606 5.297 ( 2.250 -3.898 0.000) 4.501 5.397 ( -1.310 2.270 0.000) 2.621 5.399 ( -2.343 4.058 0.000) 4.686 5.671 ( -5.257 9.105 0.000) 10.513 5.678 ( -0.195 0.338 0.000) 0.390 5.684 ( -1.306 2.262 0.000) 2.612 5.751 ( -0.135 0.233 0.000) 0.269 5.850 ( -1.660 2.876 0.000) 3.321 6.078 ( 6.294 -10.902 0.000) 12.588 6.156 ( 3.442 -5.961 0.000) 6.883 6.476 ( 0.660 -1.143 0.000) 1.320 6.477 ( 1.518 -2.629 0.000) 3.036 6.546 ( -1.594 2.761 0.000) 3.189 6.658 ( -0.490 0.849 0.000) 0.981 6.708 ( 1.152 -1.995 0.000) 2.304 6.911 ( 0.883 -1.529 0.000) 1.766 6.979 ( 0.363 -0.629 0.000) 0.726 6.980 ( -4.487 7.771 0.000) 8.973 7.339 ( -3.340 5.785 0.000) 6.679 7.487 ( -3.453 5.980 0.000) 6.905 7.680 ( 1.335 -2.313 0.000) 2.671 7.974 ( 1.052 -1.822 0.000) 2.103 8.041 ( 1.140 -1.974 0.000) 2.280 8.139 ( 0.251 -0.434 0.000) 0.502 8.248 ( 0.397 -0.688 0.000) 0.794 8.817 ( -9.696 16.794 0.000) 19.392 8.989 ( -1.668 2.890 0.000) 3.337 9.072 ( -0.667 1.155 0.000) 1.334 9.360 ( 4.925 -8.531 0.000) 9.850 9.654 ( 4.814 -8.339 0.000) 9.629 10.016 ( 6.110 -10.583 0.000) 12.221 10.270 ( -7.972 13.807 0.000) 15.943 10.739 ( -7.995 13.848 0.000) 15.991 11.017 ( 3.060 -5.299 0.000) 6.119 11.033 ( 9.133 -15.818 0.000) 18.266 11.283 ( 0.087 -0.151 0.000) 0.175 11.347 ( 2.235 -3.871 0.000) 4.470 11.789 ( 1.087 -1.883 0.000) 2.174 11.792 ( -0.875 1.515 0.000) 1.750 12.851 ( -8.909 15.431 0.000) 17.819 13.221 ( -7.674 13.292 0.000) 15.348 13.390 ( 4.195 -7.266 0.000) 8.390 13.742 ( 4.615 -7.993 0.000) 9.230 14.242 ( 1.553 -2.690 0.000) 3.106 14.346 ( 2.637 -4.567 0.000) 5.274 ======================= Grid point 35 (14/28) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.998 ( 4.277 7.409 0.000) 8.555 2.104 ( -1.610 -2.789 0.000) 3.220 2.163 ( 6.013 10.414 0.000) 12.025 2.218 ( 1.836 3.180 0.000) 3.672 2.245 ( -0.259 -0.448 0.000) 0.518 2.308 ( -0.048 -0.084 0.000) 0.097 2.323 ( 0.634 1.098 0.000) 1.268 2.337 ( -2.976 -5.155 0.000) 5.953 2.445 ( 1.454 2.519 0.000) 2.909 2.453 ( -1.153 -1.997 0.000) 2.306 2.480 ( -1.561 -2.704 0.000) 3.122 2.492 ( 2.490 4.313 0.000) 4.980 2.601 ( -1.010 -1.750 0.000) 2.020 2.607 ( -1.085 -1.879 0.000) 2.169 2.607 ( -1.477 -2.558 0.000) 2.954 2.770 ( -0.400 -0.693 0.000) 0.800 2.866 ( 0.310 0.537 0.000) 0.620 2.871 ( -0.594 -1.029 0.000) 1.188 2.953 ( 1.772 3.069 0.000) 3.543 3.005 ( 0.609 1.055 0.000) 1.218 3.062 ( -2.600 -4.504 0.000) 5.200 3.383 ( 0.646 1.119 0.000) 1.292 3.514 ( 3.551 6.151 0.000) 7.102 3.559 ( 3.966 6.868 0.000) 7.931 3.566 ( 2.461 4.263 0.000) 4.922 3.602 ( 2.577 4.463 0.000) 5.153 3.698 ( -0.342 -0.592 0.000) 0.684 3.767 ( 1.165 2.017 0.000) 2.329 3.772 ( -0.332 -0.575 0.000) 0.664 3.976 ( 2.086 3.613 0.000) 4.172 3.996 ( -4.963 -8.596 0.000) 9.926 4.027 ( -3.214 -5.567 0.000) 6.429 4.083 ( 2.101 3.638 0.000) 4.201 4.168 ( -2.036 -3.526 0.000) 4.071 4.314 ( -0.464 -0.803 0.000) 0.928 4.367 ( -1.640 -2.841 0.000) 3.281 4.683 ( 1.069 1.851 0.000) 2.137 4.723 ( 2.235 3.870 0.000) 4.469 4.764 ( 5.302 9.184 0.000) 10.605 4.887 ( -1.111 -1.924 0.000) 2.222 4.893 ( -0.705 -1.221 0.000) 1.410 4.920 ( 0.236 0.409 0.000) 0.473 4.967 ( 1.080 1.871 0.000) 2.160 5.006 ( -3.983 -6.899 0.000) 7.966 5.271 ( -4.739 -8.209 0.000) 9.479 5.337 ( 2.541 4.401 0.000) 5.081 5.409 ( -0.439 -0.760 0.000) 0.877 5.428 ( 3.121 5.405 0.000) 6.242 5.683 ( 1.065 1.845 0.000) 2.130 5.749 ( -1.572 -2.723 0.000) 3.144 5.751 ( 0.137 0.237 0.000) 0.274 5.764 ( 7.077 12.258 0.000) 14.154 5.926 ( -2.960 -5.127 0.000) 5.920 5.937 ( -0.922 -1.597 0.000) 1.844 6.043 ( -5.203 -9.012 0.000) 10.407 6.445 ( -0.121 -0.210 0.000) 0.242 6.461 ( -1.017 -1.761 0.000) 2.033 6.595 ( 1.448 2.507 0.000) 2.895 6.644 ( 0.687 1.190 0.000) 1.375 6.687 ( -1.726 -2.990 0.000) 3.452 6.914 ( 0.938 1.625 0.000) 1.877 6.962 ( -0.825 -1.429 0.000) 1.650 7.068 ( 2.325 4.027 0.000) 4.650 7.402 ( 1.836 3.180 0.000) 3.672 7.557 ( 2.646 4.582 0.000) 5.291 7.648 ( -1.419 -2.457 0.000) 2.838 7.947 ( 1.917 3.320 0.000) 3.834 8.013 ( -0.736 -1.274 0.000) 1.471 8.134 ( -0.023 -0.040 0.000) 0.046 8.239 ( 0.042 0.073 0.000) 0.084 9.038 ( 3.075 5.326 0.000) 6.149 9.047 ( 2.595 4.495 0.000) 5.191 9.078 ( 1.815 3.143 0.000) 3.629 9.257 ( -6.508 -11.273 0.000) 13.017 9.537 ( 5.253 9.099 0.000) 10.507 9.879 ( -8.776 -15.201 0.000) 17.552 10.479 ( 6.725 11.648 0.000) 13.450 10.797 ( -5.368 -9.298 0.000) 10.737 10.905 ( 5.251 9.096 0.000) 10.503 10.963 ( 1.371 2.375 0.000) 2.743 11.286 ( -0.745 -1.290 0.000) 1.490 11.288 ( -2.813 -4.872 0.000) 5.626 11.770 ( -0.355 -0.615 0.000) 0.710 11.805 ( -1.730 -2.997 0.000) 3.461 13.080 ( 3.725 6.452 0.000) 7.450 13.245 ( -1.181 -2.045 0.000) 2.361 13.433 ( 3.192 5.529 0.000) 6.385 13.590 ( -1.506 -2.608 0.000) 3.011 14.215 ( -1.834 -3.176 0.000) 3.667 14.297 ( -2.559 -4.432 0.000) 5.118 ======================= Grid point 109 (15/28) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.546 ( 0.000 -0.000 23.419) 23.419 0.546 ( -0.000 0.000 23.419) 23.419 1.069 ( -0.000 0.000 -21.685) 21.685 1.069 ( -0.000 -0.000 -21.685) 21.685 1.116 ( 0.000 0.000 46.577) 46.577 1.921 ( 0.000 0.000 13.234) 13.234 1.921 ( 0.000 0.000 13.234) 13.234 2.058 ( 0.000 0.000 -31.034) 31.034 2.161 ( -0.000 0.000 -7.356) 7.356 2.161 ( 0.000 0.000 -7.356) 7.356 2.435 ( 0.000 0.000 0.713) 0.713 2.485 ( 0.000 0.000 -2.475) 2.475 2.587 ( -0.000 0.000 3.311) 3.311 2.683 ( 0.000 -0.000 -4.944) 4.944 2.740 ( -0.000 -0.000 3.285) 3.285 2.740 ( 0.000 0.000 3.285) 3.285 2.812 ( -0.000 -0.000 -2.486) 2.486 2.812 ( 0.000 0.000 -2.486) 2.486 3.079 ( 0.000 0.000 5.980) 5.980 3.128 ( 0.000 0.000 0.611) 0.611 3.128 ( -0.000 0.000 0.611) 0.611 3.164 ( 0.000 0.000 -2.628) 2.628 3.164 ( 0.000 0.000 -2.628) 2.628 3.239 ( 0.000 0.000 1.295) 1.295 3.272 ( 0.000 0.000 -10.351) 10.351 3.328 ( 0.000 0.000 -8.743) 8.743 3.341 ( 0.000 0.000 2.534) 2.534 3.341 ( 0.000 0.000 2.534) 2.534 3.359 ( 0.000 -0.000 0.602) 0.602 3.359 ( 0.000 -0.000 0.602) 0.602 3.851 ( 0.000 -0.000 12.688) 12.688 3.935 ( -0.000 0.000 3.189) 3.189 3.935 ( -0.000 0.000 3.189) 3.189 4.044 ( 0.000 0.000 -5.299) 5.299 4.044 ( 0.000 0.000 -5.299) 5.299 4.123 ( 0.000 -0.000 -10.281) 10.281 4.596 ( 0.000 0.000 33.775) 33.775 4.698 ( -0.000 0.000 5.133) 5.133 4.763 ( 0.000 0.000 1.508) 1.508 4.763 ( -0.000 -0.000 1.508) 1.508 4.799 ( 0.000 0.000 -3.155) 3.155 4.814 ( 0.000 -0.000 -2.780) 2.780 4.814 ( -0.000 0.000 -2.780) 2.780 5.263 ( 0.000 -0.000 2.717) 2.717 5.263 ( 0.000 0.000 2.717) 2.717 5.314 ( -0.000 -0.000 -1.585) 1.585 5.314 ( 0.000 -0.000 -1.585) 1.585 5.320 ( 0.000 0.000 -28.137) 28.137 5.972 ( 0.000 0.000 7.541) 7.541 5.972 ( 0.000 -0.000 7.541) 7.541 6.133 ( 0.000 0.000 9.781) 9.781 6.133 ( 0.000 -0.000 9.781) 9.781 6.169 ( -0.000 -0.000 -8.202) 8.202 6.169 ( 0.000 0.000 -8.202) 8.202 6.355 ( -0.000 0.000 -6.605) 6.605 6.355 ( -0.000 -0.000 -6.605) 6.605 6.441 ( 0.000 0.000 14.620) 14.620 6.723 ( -0.000 0.000 -9.665) 9.665 6.775 ( 0.000 0.000 -0.111) 0.111 6.775 ( 0.000 0.000 -0.111) 0.111 6.827 ( 0.000 -0.000 -5.644) 5.644 6.827 ( 0.000 0.000 -5.644) 5.644 7.088 ( 0.000 -0.000 4.227) 4.227 7.088 ( 0.000 -0.000 4.227) 4.227 7.180 ( 0.000 0.000 -3.142) 3.142 7.180 ( 0.000 -0.000 -3.142) 3.142 7.183 ( 0.000 -0.000 5.915) 5.915 7.322 ( 0.000 0.000 -5.876) 5.876 7.608 ( 0.000 0.000 4.281) 4.281 7.691 ( -0.000 -0.000 -2.700) 2.700 8.566 ( 0.000 0.000 15.019) 15.019 8.566 ( 0.000 0.000 15.019) 15.019 8.923 ( -0.000 0.000 -13.692) 13.692 8.923 ( -0.000 0.000 -13.692) 13.692 9.985 ( 0.000 0.000 4.911) 4.911 9.985 ( 0.000 0.000 4.911) 4.911 10.085 ( 0.000 -0.000 -3.162) 3.162 10.085 ( 0.000 -0.000 -3.162) 3.162 11.532 ( 0.000 -0.000 0.725) 0.725 11.532 ( 0.000 0.000 0.725) 0.725 11.550 ( 0.000 0.000 -0.743) 0.743 11.550 ( 0.000 -0.000 -0.743) 0.743 11.647 ( -0.000 -0.000 0.251) 0.251 11.653 ( 0.000 0.000 -0.283) 0.283 12.329 ( 0.000 -0.000 0.164) 0.164 12.333 ( 0.000 -0.000 -0.161) 0.161 14.128 ( 0.000 0.000 2.377) 2.377 14.192 ( 0.000 -0.000 -2.671) 2.671 14.833 ( -0.000 0.000 2.121) 2.121 14.882 ( 0.000 0.000 -1.804) 1.804 ======================= Grid point 110 (16/28) ======================= q-point: ( 0.10 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.729 ( 14.017 8.093 17.288) 23.682 0.780 ( 14.937 8.624 18.311) 25.155 1.168 ( 8.243 4.759 -19.544) 21.739 1.220 ( 11.320 6.535 -19.294) 23.305 1.389 ( 22.592 13.044 34.330) 43.117 1.960 ( 3.379 1.951 12.745) 13.329 1.998 ( 5.957 3.439 12.590) 14.347 2.148 ( 7.646 4.415 -24.364) 25.915 2.194 ( 2.839 1.639 -7.339) 8.037 2.230 ( 5.117 2.954 -7.360) 9.438 2.432 ( 0.178 0.103 -0.688) 0.718 2.462 ( -1.476 -0.852 -1.466) 2.248 2.574 ( -0.301 -0.174 4.352) 4.366 2.687 ( 0.676 0.390 -5.647) 5.701 2.735 ( -0.527 -0.304 3.046) 3.106 2.749 ( 0.524 0.303 2.202) 2.284 2.800 ( -1.193 -0.689 -2.153) 2.556 2.807 ( -0.757 -0.437 -2.211) 2.378 3.080 ( -5.087 -2.937 5.571) 8.096 3.092 ( 0.415 0.239 1.500) 1.574 3.141 ( -1.267 -0.732 -2.727) 3.094 3.167 ( 1.988 1.147 0.039) 2.295 3.175 ( 3.911 2.258 4.270) 6.215 3.191 ( 1.314 0.759 -2.142) 2.625 3.238 ( -1.154 -0.666 -9.354) 9.449 3.314 ( 0.581 0.335 -4.031) 4.086 3.341 ( 0.005 0.003 1.925) 1.925 3.376 ( 4.403 2.542 -3.587) 6.222 3.458 ( 5.898 3.405 2.469) 7.244 3.517 ( 4.731 2.731 -2.636) 6.065 3.837 ( -0.828 -0.478 8.776) 8.828 3.941 ( 0.260 0.150 5.026) 5.035 3.982 ( 3.460 1.998 6.234) 7.405 4.018 ( -1.133 -0.654 -6.551) 6.681 4.085 ( 2.965 1.712 -7.494) 8.239 4.187 ( 4.694 2.710 -8.982) 10.491 4.546 ( -1.165 -0.672 18.281) 18.331 4.692 ( -0.706 -0.407 4.458) 4.532 4.752 ( -0.218 -0.126 -0.420) 0.490 4.756 ( -4.732 -2.732 -3.483) 6.479 4.841 ( 2.825 1.631 -1.245) 3.492 4.856 ( 3.931 2.270 -1.728) 4.857 4.916 ( 9.451 5.456 11.598) 15.924 5.245 ( -1.577 -0.911 2.604) 3.178 5.284 ( 0.522 0.301 -5.932) 5.962 5.291 ( -1.985 -1.146 -1.306) 2.638 5.329 ( 0.245 0.141 0.323) 0.429 5.398 ( 3.750 2.165 -7.409) 8.582 5.852 ( -4.985 -2.878 1.771) 6.023 5.958 ( -1.153 -0.665 6.256) 6.396 6.000 ( -8.336 -4.813 -2.705) 9.999 6.044 ( -4.653 -2.686 2.529) 5.938 6.211 ( 1.856 1.072 -2.165) 3.046 6.244 ( 3.151 1.820 -1.208) 3.834 6.296 ( -4.233 -2.444 -5.548) 7.394 6.363 ( 0.840 0.485 -5.854) 5.934 6.461 ( 1.106 0.639 12.698) 12.762 6.667 ( -6.708 -3.873 -3.113) 8.347 6.754 ( -1.143 -0.660 1.838) 2.263 6.803 ( -0.452 -0.261 -0.504) 0.725 6.865 ( 2.478 1.431 -7.219) 7.766 6.871 ( -3.304 -1.908 -1.412) 4.068 6.932 ( -5.813 -3.356 -0.812) 6.761 6.958 ( 0.919 0.531 0.042) 1.062 7.085 ( -0.280 -0.162 4.424) 4.436 7.179 ( -0.089 -0.051 -3.144) 3.146 7.264 ( 6.313 3.645 6.212) 9.577 7.420 ( 6.662 3.846 -7.039) 10.427 7.849 ( 9.404 5.430 -0.461) 10.869 7.865 ( 10.956 6.325 -3.705) 13.182 8.568 ( 0.132 0.076 14.885) 14.886 8.701 ( 11.605 6.700 13.132) 18.762 8.921 ( -0.156 -0.090 -13.552) 13.553 9.035 ( 8.982 5.186 -14.221) 17.602 9.984 ( -0.066 -0.038 4.811) 4.811 10.082 ( -0.241 -0.139 -3.093) 3.105 10.115 ( 9.592 5.538 5.221) 12.245 10.202 ( 6.737 3.890 -0.873) 7.828 10.565 ( -28.298 -16.338 27.776) 42.886 10.977 ( -25.553 -14.753 -9.721) 31.066 11.526 ( -0.466 -0.269 0.698) 0.881 11.544 ( -0.521 -0.301 -0.720) 0.938 12.194 ( 23.069 13.319 8.443) 27.943 12.294 ( -2.889 -1.668 0.094) 3.338 12.297 ( -3.020 -1.744 -0.018) 3.487 12.564 ( 27.920 16.120 -25.917) 41.365 13.920 ( -13.684 -7.901 9.255) 18.312 14.061 ( -10.434 -6.024 -4.147) 12.741 14.799 ( -2.939 -1.697 2.255) 4.075 14.851 ( -2.698 -1.558 -1.915) 3.657 ======================= Grid point 111 (17/28) ======================= q-point: ( 0.20 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.094 ( 17.287 9.980 10.963) 22.773 1.122 ( 15.298 8.832 14.646) 22.946 1.409 ( 12.428 7.176 -15.315) 20.988 1.493 ( 11.882 6.860 -16.511) 21.467 1.990 ( 27.083 15.637 17.145) 35.665 2.067 ( 5.912 3.414 11.373) 13.265 2.133 ( 4.863 2.808 9.342) 10.900 2.282 ( 4.764 2.750 -7.114) 8.993 2.321 ( 2.763 1.595 -3.339) 4.618 2.327 ( 4.097 2.366 -5.043) 6.915 2.436 ( -0.570 -0.329 0.048) 0.660 2.503 ( 8.026 4.634 -8.163) 12.350 2.610 ( 3.772 2.178 4.551) 6.299 2.708 ( -2.059 -1.189 2.386) 3.368 2.717 ( 1.008 0.582 -4.006) 4.172 2.754 ( -2.964 -1.711 -1.384) 3.692 2.761 ( 0.170 0.098 -1.145) 1.162 2.780 ( -0.089 -0.051 -2.112) 2.115 2.998 ( -2.859 -1.651 4.445) 5.537 3.087 ( -1.038 -0.599 -0.130) 1.205 3.113 ( -1.265 -0.731 -2.383) 2.796 3.117 ( -3.205 -1.850 -4.530) 5.850 3.232 ( -0.066 -0.038 3.295) 3.296 3.282 ( 4.818 2.781 -3.621) 6.638 3.282 ( -2.438 -1.408 -0.815) 2.931 3.307 ( 5.480 3.164 -7.606) 9.894 3.415 ( 7.405 4.275 5.247) 10.032 3.541 ( 8.926 5.153 -6.026) 11.939 3.589 ( 3.699 2.135 4.586) 6.266 3.617 ( 7.521 4.342 3.346) 9.307 3.824 ( -0.218 -0.126 4.988) 4.994 3.940 ( 0.409 0.236 5.059) 5.081 3.982 ( -1.166 -0.673 -7.499) 7.619 4.099 ( 5.760 3.325 8.406) 10.719 4.118 ( -1.441 -0.832 -11.221) 11.344 4.315 ( 6.443 3.720 -8.749) 11.484 4.568 ( 1.913 1.104 7.908) 8.210 4.666 ( -1.534 -0.885 4.749) 5.068 4.679 ( 0.222 0.128 -0.174) 0.310 4.753 ( 0.142 0.082 -2.364) 2.370 4.933 ( 5.126 2.960 1.139) 6.028 4.974 ( 6.376 3.681 -1.688) 7.553 5.088 ( 3.922 2.264 9.240) 10.290 5.193 ( -7.253 -4.188 3.269) 8.991 5.194 ( -2.876 -1.660 2.295) 4.036 5.229 ( -3.285 -1.897 -0.762) 3.869 5.308 ( -0.969 -0.559 2.172) 2.443 5.472 ( 1.872 1.081 -2.394) 3.226 5.741 ( -6.845 -3.952 -1.134) 7.985 5.924 ( -1.786 -1.031 3.596) 4.146 5.924 ( 3.054 1.763 -11.028) 11.579 5.941 ( -4.431 -2.558 2.088) 5.526 6.171 ( -6.807 -3.930 0.613) 7.884 6.234 ( -1.564 -0.903 -6.300) 6.554 6.287 ( 0.712 0.411 -0.069) 0.825 6.400 ( 2.295 1.325 -5.504) 6.109 6.428 ( -4.881 -2.818 3.460) 6.614 6.463 ( -7.903 -4.563 -2.551) 9.475 6.680 ( -1.272 -0.734 8.116) 8.248 6.731 ( -0.928 -0.536 5.009) 5.122 6.887 ( 1.256 0.725 -8.234) 8.361 6.918 ( 1.934 1.116 -9.444) 9.704 6.946 ( 5.695 3.288 11.930) 13.622 7.080 ( -0.013 -0.007 4.816) 4.816 7.178 ( 0.058 0.033 -3.133) 3.134 7.185 ( 12.895 7.445 -6.715) 16.333 7.439 ( 8.913 5.146 4.269) 11.142 7.573 ( 6.780 3.914 -6.090) 9.919 8.031 ( 6.543 3.778 -0.006) 7.555 8.035 ( 5.287 3.052 -0.907) 6.171 8.572 ( 0.155 0.089 14.547) 14.548 8.915 ( -0.324 -0.187 -13.161) 13.166 9.053 ( 18.522 10.694 8.930) 23.176 9.289 ( 12.534 7.237 -9.767) 17.460 9.929 ( -16.079 -9.283 22.531) 29.196 9.983 ( -0.072 -0.042 4.540) 4.540 10.075 ( -0.352 -0.203 -2.923) 2.951 10.300 ( -6.096 -3.520 -6.456) 9.551 10.559 ( -0.690 -0.399 -1.531) 1.726 10.606 ( 15.132 8.737 -3.266) 17.776 11.512 ( -0.798 -0.461 0.629) 1.116 11.528 ( -0.887 -0.512 -0.657) 1.216 12.181 ( -6.784 -3.917 0.338) 7.841 12.192 ( -5.992 -3.460 -0.470) 6.935 12.635 ( 14.711 8.493 9.698) 19.560 12.951 ( 8.492 4.903 -16.852) 19.497 13.633 ( -10.854 -6.267 8.685) 15.248 13.800 ( -10.454 -6.036 -5.727) 13.361 14.705 ( -5.181 -2.991 2.503) 6.485 14.764 ( -4.929 -2.846 -2.140) 6.080 ======================= Grid point 112 (18/28) ======================= q-point: ( 0.30 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.465 ( 14.800 8.545 9.977) 19.788 1.483 ( 16.793 9.695 7.245) 20.700 1.703 ( 13.086 7.555 -11.151) 18.780 1.745 ( 10.498 6.061 -13.135) 17.873 2.198 ( 0.977 0.564 4.835) 4.965 2.217 ( 7.078 4.086 9.169) 12.283 2.284 ( -0.261 -0.151 -2.641) 2.659 2.345 ( -0.652 -0.376 2.936) 3.031 2.394 ( -0.051 -0.029 -1.072) 1.073 2.396 ( 4.976 2.873 -6.304) 8.530 2.613 ( 16.417 9.478 5.279) 19.678 2.632 ( -4.764 -2.751 1.749) 5.772 2.663 ( -5.083 -2.934 -0.865) 5.932 2.674 ( 1.525 0.880 0.509) 1.833 2.695 ( -1.736 -1.002 -0.611) 2.096 2.720 ( 5.607 3.237 -3.054) 7.159 2.763 ( 3.088 1.783 2.795) 4.531 2.834 ( 2.695 1.556 -2.091) 3.749 2.945 ( -1.340 -0.773 4.618) 4.871 3.034 ( -3.792 -2.189 0.914) 4.472 3.058 ( -1.414 -0.816 -3.717) 4.059 3.075 ( -2.402 -1.387 -2.588) 3.794 3.213 ( -0.932 -0.538 2.009) 2.279 3.233 ( -1.406 -0.812 0.483) 1.694 3.402 ( 7.410 4.278 0.907) 8.605 3.499 ( 9.405 5.430 -3.061) 11.283 3.607 ( 8.177 4.721 6.169) 11.278 3.664 ( 3.649 2.107 -1.309) 4.412 3.751 ( 9.079 5.242 -5.533) 11.854 3.785 ( 5.987 3.457 0.848) 6.965 3.834 ( 1.304 0.753 2.051) 2.544 3.961 ( -0.563 -0.325 -8.186) 8.211 3.967 ( -1.817 -1.049 -1.267) 2.451 4.086 ( 5.859 3.383 -4.826) 8.311 4.233 ( 5.765 3.328 9.682) 11.750 4.465 ( 6.487 3.746 -9.263) 11.913 4.593 ( -0.219 -0.126 7.692) 7.696 4.623 ( -2.223 -1.283 6.530) 7.017 4.748 ( 2.340 1.351 -5.630) 6.245 4.755 ( 0.016 0.009 -4.374) 4.374 4.988 ( -5.591 -3.228 6.961) 9.494 5.044 ( 2.832 1.635 2.195) 3.938 5.096 ( -0.916 -0.529 -1.282) 1.662 5.159 ( 4.790 2.766 0.824) 5.592 5.168 ( 0.241 0.139 3.868) 3.877 5.170 ( -0.068 -0.039 0.097) 0.125 5.268 ( -2.705 -1.561 -2.437) 3.961 5.400 ( -5.340 -3.083 -7.329) 9.578 5.695 ( -1.407 -0.812 11.467) 11.582 5.844 ( -4.090 -2.361 2.478) 5.334 5.877 ( -2.514 -1.451 1.364) 3.207 5.908 ( -6.183 -3.570 -2.914) 7.712 6.011 ( -5.605 -3.236 3.306) 7.267 6.153 ( -2.000 -1.154 -9.430) 9.708 6.289 ( -0.280 -0.162 2.384) 2.406 6.343 ( -3.319 -1.916 -5.004) 6.303 6.396 ( 2.221 1.283 -6.690) 7.164 6.454 ( 2.352 1.358 -7.277) 7.767 6.708 ( -1.099 -0.635 7.669) 7.773 6.721 ( 2.895 1.672 10.844) 11.348 6.927 ( 2.068 1.194 -5.853) 6.321 6.943 ( 0.293 0.169 -9.870) 9.875 7.071 ( 4.608 2.660 16.209) 17.060 7.089 ( 0.821 0.474 3.989) 4.100 7.182 ( 0.317 0.183 -3.051) 3.073 7.442 ( 7.855 4.535 -14.070) 16.740 7.665 ( 11.625 6.712 4.221) 14.071 7.758 ( 10.234 5.908 -2.366) 12.051 8.127 ( 3.232 1.866 1.456) 4.006 8.155 ( 4.431 2.558 -0.584) 5.149 8.574 ( 0.076 0.044 14.156) 14.156 8.907 ( -0.424 -0.245 -12.625) 12.635 9.399 ( -2.833 -1.636 11.132) 11.603 9.518 ( 15.492 8.944 2.834) 18.112 9.785 ( 6.692 3.864 -0.381) 7.737 9.963 ( -13.476 -7.781 -10.601) 18.829 9.982 ( -0.023 -0.013 4.185) 4.185 10.067 ( -0.297 -0.172 -2.736) 2.757 10.822 ( 15.091 8.713 5.627) 18.312 10.955 ( 14.720 8.499 -4.997) 17.717 11.492 ( -0.856 -0.494 0.548) 1.130 11.507 ( -0.944 -0.545 -0.575) 1.232 11.988 ( -10.237 -5.911 1.613) 11.931 12.031 ( -8.035 -4.639 -1.799) 9.451 12.794 ( -1.976 -1.141 7.194) 7.548 13.002 ( -3.220 -1.859 -10.165) 10.823 13.474 ( -1.197 -0.691 9.996) 10.091 13.688 ( 0.891 0.515 -7.905) 7.971 14.572 ( -6.471 -3.736 2.731) 7.956 14.636 ( -6.235 -3.600 -2.345) 7.572 ======================= Grid point 113 (19/28) ======================= q-point: ( 0.40 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.777 ( 12.549 7.245 6.346) 15.819 1.840 ( 14.510 8.377 4.571) 17.367 1.965 ( 8.837 5.102 -9.004) 13.609 1.981 ( 11.047 6.378 -7.190) 14.643 2.172 ( -3.591 -2.073 2.772) 4.988 2.244 ( -3.021 -1.744 -2.925) 4.553 2.325 ( -0.529 -0.306 2.937) 3.000 2.365 ( 4.785 2.762 5.198) 7.586 2.379 ( -0.865 -0.500 -1.802) 2.060 2.438 ( -4.988 -2.880 -0.987) 5.844 2.530 ( -4.290 -2.477 -0.344) 4.966 2.552 ( -0.257 -0.148 -1.749) 1.774 2.639 ( -2.155 -1.244 0.638) 2.569 2.650 ( -1.746 -1.008 -0.431) 2.061 2.757 ( 0.163 0.094 1.349) 1.362 2.788 ( 0.818 0.472 -0.886) 1.296 2.836 ( 0.197 0.114 0.182) 0.291 2.862 ( -1.041 -0.601 -1.357) 1.813 2.928 ( -4.900 -2.829 2.519) 6.194 3.008 ( -2.995 -1.729 -4.058) 5.331 3.052 ( 9.378 5.414 4.017) 11.550 3.123 ( 7.601 4.389 -1.579) 8.918 3.203 ( 0.029 0.017 2.270) 2.270 3.218 ( -0.268 -0.155 1.438) 1.471 3.455 ( -4.443 -2.565 7.965) 9.474 3.633 ( -9.034 -5.216 -4.584) 11.394 3.737 ( 2.994 1.729 4.307) 5.523 3.751 ( 14.262 8.234 3.053) 16.749 3.884 ( 2.247 1.297 -0.731) 2.696 3.911 ( 3.918 2.262 -5.799) 7.356 3.970 ( 15.014 8.669 -12.858) 21.585 3.983 ( 3.646 2.105 -5.489) 6.918 4.066 ( 7.558 4.364 10.863) 13.935 4.303 ( 9.400 5.427 -6.331) 12.566 4.346 ( 4.131 2.385 10.363) 11.408 4.528 ( -4.501 -2.599 5.448) 7.529 4.532 ( -2.526 -1.458 2.970) 4.163 4.630 ( 4.607 2.660 -4.120) 6.729 4.654 ( -9.162 -5.290 -6.263) 12.295 4.752 ( -0.379 -0.219 -6.547) 6.562 4.955 ( -0.601 -0.347 4.144) 4.202 5.014 ( -3.030 -1.749 1.008) 3.641 5.031 ( -2.715 -1.568 -0.250) 3.145 5.134 ( -5.981 -3.453 -8.043) 10.602 5.214 ( 2.105 1.215 7.094) 7.499 5.254 ( 5.039 2.909 3.060) 6.574 5.314 ( 6.333 3.656 -1.930) 7.563 5.351 ( 1.482 0.856 -2.254) 2.830 5.577 ( -6.630 -3.828 5.558) 9.461 5.689 ( -10.683 -6.168 -1.796) 12.466 5.761 ( -2.930 -1.692 2.797) 4.390 5.809 ( -3.374 -1.948 0.530) 3.932 6.007 ( 2.514 1.452 8.129) 8.632 6.147 ( 0.418 0.242 -10.504) 10.515 6.281 ( -2.175 -1.256 -1.874) 3.134 6.281 ( -0.307 -0.178 4.943) 4.956 6.469 ( 3.130 1.807 -10.258) 10.876 6.500 ( 1.558 0.900 -10.000) 10.160 6.684 ( -0.974 -0.562 9.872) 9.936 6.778 ( 1.881 1.086 11.063) 11.275 6.939 ( -0.362 -0.209 -9.141) 9.151 6.965 ( 1.101 0.635 -2.427) 2.740 7.109 ( 0.759 0.438 2.469) 2.620 7.148 ( 2.271 1.311 14.880) 15.109 7.190 ( 0.316 0.182 -2.905) 2.928 7.535 ( 1.619 0.935 -15.264) 15.378 7.939 ( 10.912 6.300 3.381) 13.046 8.000 ( 9.693 5.596 -0.722) 11.216 8.183 ( 1.661 0.959 2.732) 3.338 8.231 ( 2.314 1.336 -1.165) 2.915 8.575 ( 0.006 0.003 13.856) 13.856 8.898 ( -0.321 -0.185 -12.142) 12.148 9.201 ( -8.840 -5.104 13.391) 16.838 9.547 ( -10.522 -6.075 -14.185) 18.677 9.982 ( 0.014 0.008 3.880) 3.880 10.002 ( 15.156 8.750 3.249) 17.800 10.062 ( -0.153 -0.089 -2.605) 2.611 10.071 ( 10.733 6.197 -2.091) 12.569 11.145 ( 12.494 7.213 3.586) 14.866 11.241 ( 10.061 5.809 -3.956) 12.273 11.476 ( -0.559 -0.323 0.487) 0.809 11.488 ( -0.614 -0.355 -0.504) 0.870 11.738 ( -10.916 -6.303 4.179) 13.280 11.848 ( -7.500 -4.330 -4.622) 9.816 12.639 ( -8.351 -4.822 8.261) 12.698 12.856 ( -7.164 -4.136 -9.480) 12.582 13.567 ( 6.376 3.681 9.182) 11.769 13.770 ( 4.580 2.644 -7.373) 9.074 14.428 ( -5.716 -3.300 3.035) 7.265 14.498 ( -5.426 -3.132 -2.544) 6.762 ======================= Grid point 114 (20/28) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 49 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.993 ( -0.000 -0.000 4.183) 4.183 2.055 ( 0.000 0.000 3.196) 3.196 2.077 ( -0.000 -0.000 1.717) 1.717 2.122 ( -0.000 -0.000 -5.496) 5.496 2.125 ( 0.000 0.000 -1.953) 1.953 2.157 ( 0.000 0.000 -4.087) 4.087 2.319 ( 0.000 0.000 0.598) 0.598 2.322 ( 0.000 0.000 1.958) 1.958 2.355 ( 0.000 0.000 -2.281) 2.281 2.367 ( 0.000 0.000 -2.165) 2.165 2.507 ( 0.000 0.000 3.449) 3.449 2.577 ( 0.000 0.000 -2.156) 2.156 2.610 ( 0.000 0.000 1.213) 1.213 2.628 ( 0.000 0.000 -0.489) 0.489 2.752 ( 0.000 0.000 2.218) 2.218 2.803 ( -0.000 -0.000 1.700) 1.700 2.814 ( 0.000 0.000 -3.042) 3.042 2.851 ( 0.000 0.000 -2.104) 2.104 2.859 ( 0.000 0.000 3.659) 3.659 2.968 ( 0.000 0.000 -5.182) 5.182 3.199 ( -0.000 -0.000 4.238) 4.238 3.206 ( 0.000 0.000 2.482) 2.482 3.214 ( 0.000 0.000 1.824) 1.824 3.293 ( -0.000 -0.000 -1.416) 1.416 3.356 ( -0.000 -0.000 5.210) 5.210 3.440 ( 0.000 0.000 -4.324) 4.324 3.765 ( 0.000 0.000 2.418) 2.418 3.901 ( 0.000 0.000 -5.210) 5.210 3.959 ( 0.000 0.000 -1.157) 1.157 3.987 ( 0.000 0.000 7.755) 7.755 4.046 ( 0.000 0.000 -5.059) 5.059 4.165 ( 0.000 0.000 11.408) 11.408 4.226 ( 0.000 0.000 -12.598) 12.598 4.350 ( 0.000 0.000 -3.969) 3.969 4.409 ( -0.000 -0.000 10.399) 10.399 4.460 ( 0.000 0.000 -0.679) 0.679 4.475 ( 0.000 0.000 7.589) 7.589 4.538 ( 0.000 0.000 -5.816) 5.816 4.720 ( -0.000 -0.000 -8.724) 8.724 4.724 ( 0.000 0.000 -6.761) 6.761 4.934 ( 0.000 0.000 3.286) 3.286 4.972 ( -0.000 -0.000 1.550) 1.550 4.997 ( 0.000 0.000 -0.511) 0.511 5.003 ( 0.000 0.000 -3.633) 3.633 5.318 ( 0.000 0.000 5.107) 5.107 5.322 ( 0.000 0.000 3.810) 3.810 5.377 ( 0.000 0.000 0.331) 0.331 5.395 ( -0.000 -0.000 -2.542) 2.542 5.488 ( 0.000 0.000 2.648) 2.648 5.522 ( 0.000 0.000 -3.292) 3.292 5.732 ( 0.000 0.000 1.623) 1.623 5.752 ( 0.000 0.000 1.738) 1.738 6.040 ( 0.000 0.000 6.002) 6.002 6.155 ( 0.000 0.000 -11.873) 11.873 6.254 ( 0.000 0.000 2.840) 2.840 6.277 ( 0.000 0.000 6.052) 6.052 6.508 ( 0.000 0.000 -10.905) 10.905 6.519 ( 0.000 0.000 -11.758) 11.758 6.671 ( 0.000 0.000 11.220) 11.220 6.800 ( 0.000 0.000 11.118) 11.118 6.934 ( 0.000 0.000 -8.934) 8.934 6.977 ( 0.000 0.000 -0.627) 0.627 7.118 ( 0.000 0.000 1.972) 1.972 7.174 ( 0.000 0.000 13.319) 13.319 7.194 ( 0.000 0.000 -2.834) 2.834 7.550 ( 0.000 0.000 -14.926) 14.926 8.081 ( 0.000 0.000 2.726) 2.726 8.122 ( 0.000 0.000 0.266) 0.266 8.201 ( 0.000 0.000 3.144) 3.144 8.258 ( 0.000 0.000 -1.389) 1.389 8.575 ( 0.000 0.000 13.744) 13.744 8.894 ( 0.000 0.000 -11.944) 11.944 9.089 ( 0.000 0.000 11.648) 11.648 9.406 ( 0.000 0.000 -13.307) 13.307 9.982 ( 0.000 0.000 3.759) 3.759 10.060 ( 0.000 0.000 -2.560) 2.560 10.203 ( -0.000 -0.000 0.370) 0.370 10.205 ( 0.000 0.000 0.157) 0.157 11.310 ( 0.000 0.000 2.197) 2.197 11.375 ( 0.000 0.000 -2.826) 2.826 11.469 ( 0.000 0.000 0.464) 0.464 11.481 ( 0.000 0.000 -0.476) 0.476 11.580 ( -0.000 -0.000 6.297) 6.297 11.745 ( -0.000 -0.000 -7.156) 7.156 12.527 ( 0.000 0.000 9.803) 9.803 12.764 ( 0.000 0.000 -9.534) 9.534 13.655 ( 0.000 0.000 7.803) 7.803 13.833 ( 0.000 0.000 -6.599) 6.599 14.353 ( 0.000 0.000 3.271) 3.271 14.427 ( 0.000 0.000 -2.672) 2.672 ======================= Grid point 121 (21/28) ======================= q-point: ( 0.10 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.993 ( 9.914 17.172 12.318) 23.343 1.029 ( 8.787 15.220 15.802) 23.634 1.339 ( 6.883 11.921 -16.455) 21.454 1.419 ( 7.015 12.151 -17.211) 22.205 1.822 ( 16.118 27.918 21.366) 38.674 2.035 ( 3.171 5.492 11.803) 13.399 2.100 ( 3.321 5.753 10.453) 12.385 2.256 ( 2.672 4.629 -7.342) 9.081 2.289 ( 4.209 7.291 -8.732) 12.129 2.307 ( 2.041 3.536 -6.574) 7.738 2.440 ( -0.590 -1.023 -0.439) 1.260 2.463 ( 2.759 4.779 -6.143) 8.258 2.589 ( 1.421 2.462 4.735) 5.523 2.699 ( 0.188 0.325 -2.899) 2.923 2.738 ( 0.351 0.607 -0.635) 0.946 2.747 ( -0.236 -0.410 0.737) 0.876 2.779 ( -1.019 -1.766 -1.562) 2.568 2.781 ( -0.864 -1.497 -1.881) 2.554 3.010 ( -2.021 -3.501 4.506) 6.053 3.110 ( 0.445 0.770 -0.049) 0.891 3.133 ( -1.890 -3.274 -5.338) 6.541 3.134 ( -0.181 -0.313 -2.140) 2.170 3.219 ( 1.551 2.687 -1.423) 3.414 3.239 ( 1.902 3.294 -1.526) 4.098 3.297 ( 3.292 5.701 -0.265) 6.589 3.336 ( 0.405 0.702 1.565) 1.763 3.354 ( 0.395 0.685 0.096) 0.796 3.421 ( 2.234 3.869 -5.248) 6.893 3.572 ( 4.303 7.453 3.956) 9.472 3.601 ( 3.734 6.468 0.685) 7.499 3.849 ( 0.603 1.044 5.448) 5.580 3.907 ( -1.142 -1.978 6.524) 6.913 4.003 ( -0.282 -0.489 -7.314) 7.336 4.054 ( 1.631 2.824 2.725) 4.250 4.131 ( 1.640 2.840 -6.717) 7.475 4.271 ( 3.059 5.299 -7.455) 9.644 4.549 ( 0.880 1.525 7.226) 7.438 4.664 ( -2.486 -4.305 -1.896) 5.321 4.707 ( 0.910 1.576 5.703) 5.986 4.765 ( 0.534 0.925 1.060) 1.505 4.902 ( 2.379 4.121 0.371) 4.773 4.932 ( 3.344 5.792 -1.758) 6.915 5.050 ( 3.573 6.189 9.468) 11.862 5.187 ( -3.857 -6.681 -1.548) 7.868 5.214 ( -1.169 -2.024 3.574) 4.270 5.317 ( -0.191 -0.332 3.104) 3.127 5.347 ( -2.117 -3.666 1.132) 4.382 5.399 ( 1.448 2.507 0.613) 2.960 5.817 ( -5.670 -9.821 -3.950) 12.008 5.841 ( 0.788 1.364 -11.262) 11.371 5.957 ( -0.914 -1.582 4.769) 5.107 5.989 ( -1.540 -2.667 -0.451) 3.112 6.180 ( -1.715 -2.970 -1.825) 3.885 6.236 ( -1.227 -2.125 -4.573) 5.189 6.286 ( -0.522 -0.904 0.354) 1.102 6.392 ( 1.834 3.177 -3.798) 5.280 6.488 ( 0.237 0.410 4.729) 4.753 6.529 ( -5.538 -9.593 0.087) 11.077 6.664 ( -3.922 -6.794 5.717) 9.707 6.801 ( 1.611 2.791 4.302) 5.375 6.823 ( 0.362 0.626 0.809) 1.085 6.869 ( -0.898 -1.555 -8.608) 8.793 6.962 ( 2.961 5.129 0.910) 5.992 7.033 ( 1.520 2.633 -1.996) 3.637 7.137 ( 4.794 8.303 -0.402) 9.596 7.184 ( 0.581 1.007 -2.626) 2.871 7.388 ( 4.860 8.417 4.866) 10.869 7.528 ( 3.475 6.020 -6.611) 9.592 7.987 ( 4.199 7.272 0.076) 8.398 7.999 ( 3.426 5.935 -1.735) 7.069 8.621 ( 2.157 3.737 12.950) 13.650 8.806 ( 2.292 3.971 4.452) 6.391 9.047 ( 7.261 12.577 -7.259) 16.236 9.167 ( 4.975 8.616 -10.795) 14.680 9.932 ( -8.454 -14.644 15.042) 22.631 9.985 ( -0.187 -0.323 3.761) 3.779 10.290 ( -1.655 -2.866 8.134) 8.781 10.318 ( 7.248 12.555 3.966) 15.030 10.405 ( 6.910 11.969 -2.981) 14.139 10.590 ( -11.888 -20.591 -11.289) 26.321 11.514 ( -0.552 -0.957 0.636) 1.275 11.530 ( -0.637 -1.103 -0.646) 1.429 12.225 ( -2.978 -5.157 0.036) 5.955 12.227 ( -3.019 -5.230 -0.081) 6.039 12.543 ( 10.660 18.463 10.054) 23.571 12.894 ( 7.766 13.451 -19.954) 25.286 13.706 ( -6.744 -11.682 8.715) 16.059 13.858 ( -7.602 -13.167 -4.776) 15.936 14.735 ( -2.721 -4.713 2.428) 5.959 14.792 ( -2.576 -4.462 -2.080) 5.556 ======================= Grid point 122 (22/28) ======================= q-point: ( 0.20 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.344 ( 11.502 13.282 11.511) 21.005 1.353 ( 12.832 15.449 8.437) 21.784 1.604 ( 9.813 12.022 -12.559) 19.963 1.658 ( 8.382 9.527 -14.419) 19.207 2.164 ( 5.027 6.083 9.986) 12.728 2.185 ( 1.787 2.072 6.267) 6.838 2.271 ( 4.520 5.285 0.489) 6.971 2.354 ( 0.300 1.343 2.201) 2.596 2.361 ( 3.665 4.878 -6.705) 9.065 2.382 ( 2.894 2.971 -0.450) 4.172 2.479 ( 9.780 11.151 5.979) 15.992 2.630 ( 5.487 5.673 -2.680) 8.335 2.659 ( 1.550 1.363 2.043) 2.904 2.687 ( 0.150 1.149 -0.212) 1.178 2.697 ( -2.750 -3.332 -0.518) 4.351 2.722 ( -1.968 -1.397 -1.088) 2.648 2.752 ( -0.241 -0.091 0.427) 0.499 2.809 ( 2.158 2.089 -3.473) 4.591 2.948 ( -1.495 -2.877 4.468) 5.521 3.055 ( -2.105 -3.747 -2.486) 4.965 3.109 ( -3.101 2.221 -1.325) 4.037 3.132 ( -2.155 2.344 -2.909) 4.313 3.266 ( -0.087 3.485 1.034) 3.636 3.281 ( -1.624 1.523 0.324) 2.250 3.331 ( 2.256 2.449 -0.922) 3.455 3.402 ( 5.283 5.885 -6.861) 10.469 3.482 ( 10.241 3.704 4.592) 11.819 3.555 ( 9.626 1.017 -0.171) 9.681 3.669 ( 1.263 0.566 5.944) 6.103 3.767 ( 4.847 8.754 0.254) 10.009 3.862 ( -0.532 3.532 2.390) 4.297 3.943 ( 4.079 2.752 -0.323) 4.931 3.991 ( -1.111 1.195 -8.588) 8.742 4.035 ( -0.236 -5.040 -8.278) 9.694 4.217 ( 2.933 6.424 6.276) 9.448 4.382 ( 5.227 2.546 -5.201) 7.801 4.575 ( -0.056 0.764 1.036) 1.289 4.640 ( 3.017 -2.957 -3.145) 5.267 4.727 ( -3.432 5.464 7.343) 9.775 4.803 ( 2.249 3.350 2.469) 4.730 4.997 ( 2.827 2.029 2.458) 4.261 5.034 ( -4.060 -5.407 2.326) 7.150 5.072 ( 5.182 6.018 -2.047) 8.201 5.106 ( 0.708 -2.111 -0.296) 2.246 5.194 ( -0.469 1.219 7.373) 7.488 5.232 ( -4.758 -0.368 3.531) 5.936 5.304 ( -2.690 -0.064 -0.482) 2.733 5.413 ( -0.691 -6.037 -5.991) 8.533 5.668 ( -1.977 -3.570 3.516) 5.387 5.823 ( -0.560 -7.161 -6.190) 9.482 5.923 ( -2.705 0.750 3.891) 4.798 5.957 ( -0.973 -1.658 0.236) 1.937 6.103 ( -5.112 -2.322 0.450) 5.633 6.181 ( -2.905 -0.731 -6.123) 6.816 6.268 ( 1.117 -2.236 0.263) 2.514 6.359 ( -4.070 -5.566 -1.728) 7.108 6.394 ( -3.899 -2.645 -2.411) 5.293 6.466 ( 1.037 2.233 -9.293) 9.614 6.663 ( 3.236 1.867 10.053) 10.725 6.798 ( -3.946 5.687 6.287) 9.351 6.872 ( 2.679 -1.747 -7.214) 7.891 6.923 ( 6.124 0.888 2.429) 6.648 7.018 ( -0.647 2.642 3.365) 4.327 7.077 ( 3.053 0.805 2.596) 4.087 7.219 ( 0.427 4.403 -0.829) 4.501 7.368 ( 8.386 9.712 -9.451) 15.937 7.575 ( 7.186 8.304 2.790) 11.331 7.655 ( 6.836 4.470 -3.173) 8.763 8.095 ( 2.973 2.932 0.794) 4.250 8.113 ( 3.950 4.104 -0.350) 5.707 8.664 ( -3.937 8.473 11.360) 14.709 8.887 ( 4.416 -0.762 -5.190) 6.857 9.310 ( 8.686 10.361 0.892) 13.549 9.403 ( 11.750 6.707 -3.984) 14.104 9.646 ( -4.030 -14.281 13.580) 20.115 9.924 ( -4.579 -9.056 -4.751) 11.205 10.238 ( -12.425 2.461 -1.865) 12.803 10.275 ( -7.870 14.469 -2.964) 16.735 10.618 ( 14.908 5.317 4.045) 16.336 10.710 ( 17.802 2.188 -3.256) 18.229 11.490 ( -0.732 -1.776 0.537) 1.995 11.503 ( -0.765 -2.133 -0.472) 2.314 12.088 ( -6.898 -5.472 0.408) 8.814 12.099 ( -5.540 -5.858 -0.486) 8.078 12.837 ( 4.163 11.401 7.332) 14.181 13.046 ( 0.335 3.736 -9.410) 10.130 13.509 ( -6.492 -5.176 5.368) 9.887 13.639 ( -1.077 -9.611 -5.181) 10.972 14.620 ( -4.667 -5.641 2.583) 7.763 14.681 ( -4.513 -5.564 -2.257) 7.512 ======================= Grid point 123 (23/28) ======================= q-point: ( 0.30 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.661 ( 11.353 11.031 7.656) 17.584 1.712 ( 12.748 13.107 5.655) 19.139 1.882 ( 8.435 8.399 -10.049) 15.578 1.887 ( 9.503 9.985 -9.267) 16.610 2.200 ( -1.135 -0.459 3.125) 3.356 2.268 ( -1.085 -0.839 -2.133) 2.536 2.311 ( 3.723 3.743 6.179) 8.127 2.350 ( -0.621 1.642 3.042) 3.512 2.390 ( -0.382 -0.043 -0.826) 0.911 2.456 ( 1.495 2.093 -4.561) 5.236 2.578 ( -4.799 -2.190 1.012) 5.371 2.596 ( -4.614 -3.069 -0.356) 5.553 2.652 ( -1.289 -2.429 0.353) 2.772 2.669 ( -1.989 -1.613 -0.980) 2.742 2.743 ( 1.454 0.691 1.135) 1.969 2.777 ( 1.283 1.286 -1.711) 2.495 2.817 ( 4.159 3.938 1.636) 5.957 2.853 ( 1.061 -0.030 -1.134) 1.553 2.946 ( 5.577 1.883 4.805) 7.598 2.990 ( -1.912 -2.552 0.806) 3.289 3.084 ( -1.743 3.846 -1.875) 4.620 3.102 ( -4.092 5.087 -3.204) 7.272 3.257 ( -3.000 3.785 2.526) 5.451 3.276 ( -2.567 4.919 1.523) 5.753 3.471 ( 1.385 1.197 7.368) 7.592 3.560 ( 11.060 3.802 3.931) 12.338 3.685 ( 7.585 2.628 2.474) 8.400 3.703 ( 2.872 0.219 -9.350) 9.784 3.776 ( 5.608 -2.210 -2.263) 6.438 3.805 ( 9.127 1.923 -3.531) 9.973 3.884 ( -0.342 2.503 0.153) 2.531 4.009 ( 1.190 5.505 -6.711) 8.761 4.024 ( 3.608 6.360 0.069) 7.312 4.166 ( 10.317 4.464 -3.873) 11.890 4.334 ( 2.954 6.074 8.999) 11.251 4.469 ( 3.652 -3.511 0.546) 5.095 4.561 ( -1.849 -0.878 -1.372) 2.464 4.621 ( -0.382 -5.252 -5.348) 7.505 4.713 ( -3.521 5.054 5.120) 8.009 4.843 ( -6.091 0.965 -4.321) 7.530 4.927 ( 2.873 -1.590 5.506) 6.411 5.022 ( -0.685 -4.501 0.194) 4.557 5.096 ( -3.583 2.277 0.540) 4.280 5.172 ( -1.587 0.438 5.521) 5.761 5.193 ( 2.916 1.856 0.594) 3.507 5.245 ( -1.440 1.278 -3.191) 3.727 5.281 ( 3.314 5.419 -3.590) 7.296 5.333 ( 0.634 -1.907 -1.501) 2.508 5.610 ( -2.021 -4.380 4.423) 6.545 5.703 ( -3.569 -10.434 -2.717) 11.357 5.832 ( -5.981 -1.413 4.068) 7.370 5.944 ( -7.223 2.935 0.532) 7.815 5.991 ( -0.453 0.780 8.020) 8.071 6.131 ( -1.373 -1.508 -7.971) 8.228 6.260 ( -0.719 -5.046 -0.381) 5.111 6.282 ( 0.295 -1.784 -0.794) 1.974 6.378 ( 4.793 -2.534 -7.548) 9.293 6.499 ( 1.052 0.214 -10.656) 10.710 6.733 ( 1.810 2.626 8.895) 9.450 6.785 ( -4.016 5.562 8.888) 11.227 6.908 ( 3.680 -2.742 -5.455) 7.129 6.988 ( -1.346 3.781 -5.257) 6.614 7.050 ( 3.525 -0.710 12.321) 12.835 7.129 ( 0.684 3.061 1.334) 3.409 7.275 ( -0.660 6.831 0.655) 6.893 7.517 ( 2.207 2.654 -13.699) 14.127 7.808 ( 11.057 7.329 3.498) 13.719 7.872 ( 11.245 5.935 -0.986) 12.753 8.159 ( 2.165 1.277 2.291) 3.401 8.200 ( 2.896 1.875 -0.927) 3.572 8.669 ( -5.211 8.812 11.219) 15.188 8.925 ( -0.485 2.213 -9.144) 9.421 9.286 ( -8.288 -7.927 14.247) 18.289 9.611 ( 3.844 -3.532 -5.865) 7.852 9.676 ( 3.546 -10.666 -3.624) 11.810 9.772 ( 13.840 -0.542 -6.517) 15.307 10.198 ( -4.736 14.460 6.252) 16.450 10.304 ( -7.270 17.365 -2.955) 19.056 10.930 ( 16.845 2.097 3.026) 17.243 11.009 ( 17.087 -2.803 -3.163) 17.602 11.452 ( -0.967 -3.433 0.518) 3.604 11.462 ( -0.614 -3.923 -0.228) 3.978 11.899 ( -9.636 -3.015 1.376) 10.190 11.937 ( -6.887 -4.665 -1.609) 8.472 12.825 ( -11.702 4.674 6.287) 14.082 13.009 ( -8.980 2.949 -9.047) 13.084 13.465 ( 6.163 -0.474 9.466) 11.305 13.663 ( 7.941 -2.668 -7.052) 10.950 14.475 ( -5.277 -6.008 2.715) 8.444 14.540 ( -5.003 -6.175 -2.372) 8.294 ======================= Grid point 124 (24/28) ======================= q-point: ( 0.40 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.928 ( 8.752 7.721 4.908) 12.661 2.024 ( 9.704 9.719 2.923) 14.042 2.071 ( 6.124 5.475 -6.317) 10.363 2.116 ( 2.867 4.561 -3.153) 6.243 2.131 ( -3.372 0.267 1.760) 3.813 2.213 ( -3.661 -0.590 -3.495) 5.096 2.324 ( -0.612 -0.015 2.205) 2.289 2.357 ( -5.742 -3.922 0.494) 6.971 2.379 ( -2.040 0.066 -1.435) 2.495 2.390 ( -3.228 -0.993 -0.747) 3.458 2.507 ( 0.003 1.051 3.043) 3.219 2.577 ( 0.674 1.150 -2.086) 2.475 2.610 ( -0.710 -1.426 1.068) 1.918 2.629 ( -0.758 -1.237 -0.650) 1.589 2.730 ( 0.434 -2.850 1.850) 3.425 2.777 ( 0.849 -2.130 -1.931) 2.998 2.820 ( -1.850 -0.170 0.973) 2.097 2.857 ( -0.540 0.858 -1.779) 2.047 2.931 ( -3.797 1.993 3.120) 5.303 3.022 ( -1.670 1.997 -4.114) 4.868 3.139 ( 4.233 3.881 2.527) 6.274 3.185 ( 3.048 3.183 -0.526) 4.438 3.254 ( -0.762 2.750 3.647) 4.630 3.307 ( 0.827 7.496 0.343) 7.550 3.406 ( -4.847 0.605 3.962) 6.289 3.503 ( -9.669 -6.561 -4.334) 12.463 3.760 ( 2.706 1.098 1.208) 3.161 3.845 ( 5.531 -1.127 -2.325) 6.105 3.913 ( 3.400 1.479 2.475) 4.458 3.978 ( 7.741 6.209 1.105) 9.985 3.993 ( 7.704 -0.139 -1.703) 7.891 4.121 ( 3.292 1.750 5.467) 6.618 4.175 ( 7.506 7.348 -8.693) 13.634 4.323 ( -0.022 -3.798 -4.296) 5.735 4.388 ( 3.014 0.496 8.156) 8.709 4.438 ( -0.960 -4.308 3.841) 5.851 4.499 ( 0.543 -1.730 -4.258) 4.628 4.562 ( -4.824 -1.271 0.186) 4.992 4.717 ( -1.308 3.311 -3.796) 5.204 4.756 ( -1.720 0.998 -3.503) 4.029 4.931 ( -1.036 -1.574 1.964) 2.721 4.942 ( -2.271 -4.832 0.438) 5.357 5.059 ( -3.096 4.362 -0.399) 5.364 5.112 ( -6.198 1.668 -4.869) 8.056 5.234 ( 5.416 -0.148 5.797) 7.934 5.318 ( 4.160 0.682 -0.198) 4.220 5.343 ( 2.104 3.263 2.157) 4.442 5.438 ( 0.972 3.263 -2.832) 4.428 5.515 ( -4.593 -1.406 2.292) 5.322 5.553 ( -3.107 -2.452 0.123) 3.960 5.752 ( -1.732 0.198 2.778) 3.280 5.807 ( -7.379 0.190 -0.157) 7.383 6.036 ( 1.047 1.269 5.795) 6.024 6.111 ( 1.491 -3.011 -8.962) 9.571 6.211 ( 1.309 -5.071 4.184) 6.703 6.273 ( 0.706 -1.830 2.272) 3.001 6.444 ( 5.344 -3.757 -9.907) 11.867 6.503 ( 0.068 -1.248 -11.403) 11.471 6.764 ( -3.800 7.013 10.533) 13.213 6.780 ( 0.361 0.119 7.975) 7.984 6.934 ( 2.926 -3.648 -4.520) 6.504 6.991 ( -2.568 4.455 -5.241) 7.343 7.087 ( 1.653 -1.030 13.021) 13.166 7.159 ( -1.505 4.206 0.138) 4.469 7.318 ( -2.687 7.255 0.260) 7.741 7.544 ( 0.385 0.009 -13.095) 13.100 8.028 ( 7.013 2.524 3.282) 8.144 8.078 ( 6.043 2.319 -0.052) 6.473 8.192 ( 0.981 -0.023 3.023) 3.178 8.246 ( 1.311 0.088 -1.272) 1.828 8.663 ( -5.158 8.169 11.036) 14.667 8.927 ( -1.899 2.896 -9.948) 10.534 9.109 ( -4.110 -3.619 11.192) 12.460 9.405 ( -4.131 -8.030 -11.730) 14.804 9.852 ( 11.828 -8.171 2.017) 14.517 9.926 ( 4.771 -1.762 -4.665) 6.902 10.270 ( -2.602 8.799 6.100) 11.019 10.380 ( -4.058 15.872 -3.178) 16.688 11.203 ( 14.035 -1.926 0.604) 14.180 11.211 ( 12.836 -7.885 0.393) 15.070 11.375 ( -2.487 -7.246 0.402) 7.672 11.399 ( -1.300 -5.097 -0.866) 5.331 11.748 ( -7.087 3.456 1.981) 8.130 11.808 ( -4.136 -0.767 -2.762) 5.032 12.677 ( -10.697 8.453 7.581) 15.600 12.882 ( -8.821 6.634 -9.033) 14.263 13.593 ( 6.360 -1.070 8.151) 10.394 13.771 ( 5.869 -2.343 -6.376) 8.977 14.350 ( -2.262 -4.410 2.890) 5.737 14.417 ( -1.840 -4.929 -2.450) 5.804 ======================= Grid point 132 (25/28) ======================= q-point: ( 0.20 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.617 ( 8.146 14.109 8.198) 18.238 1.668 ( 9.360 16.212 6.097) 19.688 1.852 ( 5.788 10.025 -11.027) 15.987 1.854 ( 7.510 13.008 -9.362) 17.699 2.206 ( 0.021 0.036 3.457) 3.457 2.268 ( 0.783 1.356 0.753) 1.737 2.302 ( 1.923 3.330 4.194) 5.690 2.371 ( 0.375 0.650 1.380) 1.571 2.389 ( 0.045 0.078 0.724) 0.730 2.452 ( 1.984 3.436 -5.076) 6.442 2.624 ( -2.124 -3.679 0.484) 4.275 2.626 ( -1.309 -2.267 2.508) 3.625 2.636 ( -2.155 -3.732 -0.987) 4.421 2.678 ( -1.292 -2.237 -1.773) 3.133 2.733 ( 1.271 2.201 1.237) 2.826 2.773 ( 1.248 2.161 -2.237) 3.352 2.794 ( 4.615 7.994 2.576) 9.583 2.841 ( 1.489 2.579 -1.047) 3.157 2.911 ( -0.084 -0.146 4.709) 4.712 2.981 ( -2.031 -3.518 -1.103) 4.209 3.150 ( 1.144 1.981 -0.147) 2.293 3.196 ( 1.680 2.910 -3.900) 5.148 3.308 ( 0.167 0.290 3.693) 3.708 3.347 ( 1.838 3.183 0.870) 3.777 3.430 ( 5.894 10.209 2.452) 12.040 3.520 ( 2.275 3.940 2.708) 5.294 3.589 ( 3.697 6.403 3.073) 8.007 3.620 ( 3.382 5.858 3.347) 7.548 3.676 ( 2.920 5.058 -5.820) 8.244 3.790 ( -3.799 -6.580 -6.847) 10.228 3.914 ( 0.282 0.488 -0.858) 1.026 4.009 ( 3.977 6.889 0.632) 7.979 4.042 ( 1.865 3.230 -9.102) 9.837 4.091 ( 4.899 8.486 -2.600) 10.137 4.345 ( 3.809 6.598 7.047) 10.378 4.411 ( 0.324 0.561 -0.847) 1.067 4.561 ( -2.925 -5.067 -2.747) 6.463 4.603 ( 0.601 1.042 -3.368) 3.576 4.828 ( 0.879 1.523 9.146) 9.313 4.837 ( 1.283 2.222 4.135) 4.867 4.919 ( -2.591 -4.487 -0.149) 5.183 4.984 ( -1.910 -3.308 -2.694) 4.674 5.143 ( 1.633 2.829 8.661) 9.257 5.164 ( 0.820 1.421 -1.201) 2.033 5.220 ( 1.653 2.863 1.103) 3.485 5.268 ( 0.794 1.375 1.151) 1.961 5.288 ( -2.848 -4.933 -6.512) 8.651 5.295 ( 1.914 3.315 -0.902) 3.932 5.609 ( -1.401 -2.426 0.811) 2.916 5.666 ( -4.665 -8.080 -4.308) 10.276 5.877 ( -2.445 -4.235 2.373) 5.435 5.975 ( 1.751 3.033 8.456) 9.153 6.063 ( -1.373 -2.378 -1.575) 3.165 6.189 ( -2.230 -3.863 1.994) 4.886 6.224 ( 0.408 0.708 -8.302) 8.342 6.242 ( -3.266 -5.656 1.967) 6.821 6.310 ( -2.572 -4.455 -6.173) 8.036 6.483 ( 0.189 0.327 -10.651) 10.658 6.724 ( 1.614 2.795 4.745) 5.738 6.845 ( -0.348 -0.603 -3.440) 3.510 6.934 ( 2.942 5.095 6.676) 8.899 6.939 ( 1.525 2.641 9.966) 10.422 7.048 ( 0.526 0.911 3.501) 3.655 7.139 ( 2.767 4.792 -3.946) 6.796 7.316 ( 2.825 4.894 1.086) 5.754 7.513 ( 2.383 4.127 -11.823) 12.747 7.753 ( 5.404 9.361 2.097) 11.010 7.785 ( 5.755 9.967 -0.224) 11.511 8.145 ( 1.226 2.123 2.064) 3.205 8.182 ( 1.694 2.933 -0.809) 3.482 8.839 ( 3.705 6.416 4.905) 8.886 8.896 ( 1.614 2.795 0.003) 3.227 9.318 ( -5.194 -8.997 14.541) 17.871 9.466 ( 0.735 1.274 3.354) 3.662 9.628 ( 4.430 7.674 -10.339) 13.616 9.672 ( -6.182 -10.707 -13.188) 18.077 10.365 ( 4.512 7.815 10.078) 13.528 10.566 ( 6.521 11.294 -6.744) 14.682 10.727 ( 1.670 2.893 0.744) 3.423 10.740 ( 4.085 7.075 -0.223) 8.173 11.446 ( -1.541 -2.669 0.354) 3.102 11.448 ( -1.938 -3.356 0.191) 3.880 11.965 ( -4.127 -7.148 0.423) 8.264 11.976 ( -3.670 -6.356 -0.471) 7.355 13.044 ( 4.054 7.022 1.321) 8.216 13.055 ( -1.030 -1.784 0.448) 2.108 13.456 ( -2.455 -4.252 0.356) 4.922 13.498 ( 0.806 1.395 -2.854) 3.277 14.490 ( -4.277 -7.408 2.508) 8.914 14.551 ( -4.359 -7.550 -2.273) 9.009 ======================= Grid point 133 (26/28) ======================= q-point: ( 0.30 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.876 ( 7.676 10.528 5.618) 14.189 1.970 ( 9.164 12.667 3.940) 16.123 2.036 ( 5.363 7.391 -6.976) 11.491 2.093 ( 6.811 9.968 -6.038) 13.498 2.184 ( -2.166 -0.857 2.688) 3.556 2.250 ( -1.404 -0.629 -2.474) 2.913 2.341 ( -0.744 0.360 2.313) 2.457 2.382 ( -0.384 0.129 -1.121) 1.192 2.417 ( 0.122 1.438 1.898) 2.384 2.443 ( -3.996 -1.969 -0.184) 4.459 2.536 ( -3.343 -1.506 1.659) 4.024 2.573 ( -0.583 -2.881 -0.037) 2.940 2.608 ( -0.102 0.246 -0.086) 0.280 2.626 ( -1.102 -2.587 -1.171) 3.046 2.700 ( -0.971 -3.600 1.466) 4.006 2.750 ( -0.793 -2.993 -2.905) 4.245 2.861 ( -1.736 1.472 1.295) 2.619 2.886 ( -0.965 2.014 -0.554) 2.301 2.949 ( 1.675 -0.951 1.871) 2.686 2.978 ( 4.691 0.881 -0.225) 4.778 3.188 ( -2.600 2.946 1.466) 4.194 3.224 ( 0.810 4.626 -0.937) 4.789 3.311 ( -2.238 5.635 0.757) 6.110 3.379 ( -1.543 3.197 -1.929) 4.040 3.527 ( -4.260 6.423 4.237) 8.795 3.618 ( -6.189 -1.163 -2.451) 6.758 3.667 ( 7.089 4.457 0.757) 8.408 3.733 ( 6.825 0.578 -1.213) 6.956 3.805 ( 10.745 2.005 2.523) 11.218 3.841 ( 8.426 1.497 -3.584) 9.278 3.932 ( 1.464 2.448 3.007) 4.145 4.112 ( 1.607 3.241 -1.799) 4.040 4.130 ( 3.609 2.721 -4.640) 6.478 4.252 ( 6.683 4.777 -2.350) 8.545 4.385 ( -3.166 -1.421 3.312) 4.797 4.423 ( -1.217 -3.587 5.572) 6.738 4.489 ( 1.249 1.400 -3.847) 4.280 4.598 ( -1.837 -1.692 -1.887) 3.130 4.788 ( -1.917 -0.091 2.088) 2.836 4.815 ( -4.576 1.283 -1.379) 4.948 4.921 ( 1.349 -0.045 0.668) 1.506 4.932 ( -0.884 -3.422 -0.525) 3.573 5.144 ( -2.154 0.633 1.895) 2.938 5.151 ( 1.562 -0.944 7.941) 8.148 5.208 ( -3.804 0.053 -5.057) 6.329 5.269 ( 2.647 0.272 -2.036) 3.350 5.337 ( 3.313 5.319 1.733) 6.502 5.425 ( 1.216 0.265 -4.173) 4.355 5.558 ( 0.406 1.498 1.686) 2.292 5.581 ( -0.603 1.644 -0.201) 1.763 5.798 ( -3.404 -1.433 3.904) 5.374 5.968 ( -9.082 0.217 -0.835) 9.123 6.032 ( 1.102 1.906 3.420) 4.067 6.088 ( -2.641 -3.791 -1.602) 4.890 6.154 ( -1.197 -3.713 3.306) 5.113 6.200 ( 1.995 -7.409 0.454) 7.687 6.299 ( 4.669 -5.302 -10.102) 12.327 6.492 ( 0.504 0.190 -12.154) 12.166 6.759 ( 0.794 0.591 3.908) 4.032 6.838 ( 1.127 -2.673 -0.243) 2.911 6.941 ( -3.645 6.690 8.868) 11.692 7.045 ( 1.626 1.825 3.637) 4.382 7.077 ( 1.392 3.275 8.236) 8.972 7.225 ( 0.507 5.967 -5.092) 7.861 7.399 ( 0.779 5.530 -0.580) 5.614 7.545 ( -0.151 0.396 -9.983) 9.992 7.936 ( 6.968 5.746 3.752) 9.780 7.995 ( 7.277 6.206 -0.583) 9.582 8.176 ( 0.912 0.456 2.809) 2.989 8.225 ( 1.233 0.708 -1.086) 1.789 8.868 ( -6.430 9.867 4.762) 12.704 8.979 ( 1.186 2.711 -3.606) 4.664 9.140 ( -4.460 -5.598 9.333) 11.762 9.384 ( -6.281 -13.445 -10.018) 17.905 9.590 ( 10.995 -0.581 7.369) 13.249 9.834 ( 5.837 3.926 -12.788) 14.595 10.434 ( -5.622 6.402 9.789) 12.977 10.616 ( -7.365 12.081 -5.040) 15.020 10.905 ( 14.465 -4.005 0.578) 15.021 10.940 ( 13.340 1.043 -1.306) 13.444 11.371 ( -2.856 -4.315 1.252) 5.324 11.386 ( -1.709 -3.815 0.085) 4.181 11.834 ( -3.770 -4.200 0.715) 5.689 11.855 ( -4.331 -3.614 -0.960) 5.722 12.963 ( -10.134 8.451 4.574) 13.966 13.104 ( -5.358 5.773 -7.296) 10.737 13.461 ( 5.489 0.447 7.239) 9.095 13.604 ( 9.193 -2.882 -4.809) 10.768 14.346 ( -3.780 -6.830 2.298) 8.137 14.402 ( -3.750 -7.504 -2.116) 8.652 ======================= Grid point 134 (27/28) ======================= q-point: ( 0.40 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.042 ( -1.320 2.286 3.953) 4.754 2.104 ( -0.874 1.514 2.698) 3.215 2.153 ( -1.170 2.026 -4.338) 4.928 2.167 ( -1.284 2.223 -1.417) 2.932 2.215 ( -2.784 4.823 2.056) 5.936 2.269 ( -1.875 3.247 -1.325) 3.976 2.297 ( 0.131 -0.226 -0.479) 0.546 2.316 ( 0.113 -0.196 0.135) 0.263 2.377 ( -0.871 1.509 -1.349) 2.204 2.404 ( -0.918 1.591 -2.758) 3.313 2.525 ( 0.264 -0.458 3.120) 3.165 2.550 ( 1.612 -2.792 0.882) 3.343 2.602 ( 0.628 -1.088 -0.462) 1.338 2.611 ( -0.277 0.480 -0.574) 0.798 2.668 ( 1.667 -2.887 1.862) 3.819 2.727 ( 1.320 -2.287 -3.314) 4.238 2.846 ( -1.319 2.285 1.555) 3.062 2.883 ( -0.890 1.542 -1.042) 2.063 2.963 ( -0.429 0.743 2.880) 3.006 3.031 ( 0.813 -1.408 -2.220) 2.752 3.151 ( 1.537 -2.662 5.691) 6.468 3.300 ( -2.408 4.172 -4.947) 6.905 3.326 ( -3.945 6.833 -0.557) 7.910 3.356 ( -1.103 1.911 -3.759) 4.359 3.524 ( -4.954 8.580 1.846) 10.078 3.540 ( -5.978 10.353 2.457) 12.205 3.754 ( 1.553 -2.690 -2.024) 3.708 3.791 ( 2.308 -3.998 -2.783) 5.390 3.901 ( 1.450 -2.511 2.755) 4.000 3.969 ( 2.492 -4.317 -2.383) 5.525 3.974 ( 3.091 -5.354 4.096) 7.416 4.159 ( -0.891 1.543 10.920) 11.065 4.162 ( 3.123 -5.410 -9.549) 11.411 4.307 ( -1.317 2.281 2.536) 3.657 4.389 ( 0.353 -0.611 -0.532) 0.883 4.390 ( 1.484 -2.571 4.237) 5.174 4.506 ( -0.887 1.536 -3.470) 3.897 4.516 ( -0.370 0.641 -3.696) 3.770 4.790 ( -2.272 3.935 -1.629) 4.827 4.807 ( -0.912 1.580 -3.060) 3.563 4.879 ( 0.208 -0.361 1.736) 1.785 4.913 ( 0.158 -0.274 0.021) 0.317 5.130 ( -0.075 0.130 0.259) 0.299 5.171 ( -3.241 5.613 -3.964) 7.598 5.203 ( 1.645 -2.850 7.393) 8.093 5.289 ( 1.919 -3.323 0.180) 3.842 5.382 ( 0.953 -1.651 -0.324) 1.933 5.389 ( 0.435 -0.753 -1.172) 1.459 5.585 ( -3.980 6.894 2.361) 8.303 5.665 ( -4.682 8.110 -1.081) 9.427 5.770 ( -0.522 0.905 5.126) 5.232 5.821 ( -1.837 3.181 -1.393) 3.928 6.023 ( 2.319 -4.017 -2.433) 5.238 6.075 ( 0.069 -0.119 -10.456) 10.457 6.127 ( 0.990 -1.715 17.479) 17.591 6.181 ( 4.390 -7.604 -0.827) 8.820 6.314 ( 4.711 -8.160 -9.859) 13.637 6.498 ( -0.221 0.382 -12.654) 12.662 6.768 ( 0.171 -0.296 4.051) 4.065 6.833 ( 1.754 -3.038 1.609) 3.859 6.944 ( -3.721 6.445 7.931) 10.876 7.059 ( -0.950 1.646 2.121) 2.848 7.113 ( -1.662 2.878 9.503) 10.068 7.260 ( -3.035 5.256 -5.071) 7.909 7.437 ( -2.640 4.572 -1.875) 5.603 7.541 ( 0.145 -0.251 -9.049) 9.054 8.044 ( 0.237 -0.410 4.271) 4.297 8.091 ( 0.406 -0.703 1.127) 1.389 8.185 ( 0.277 -0.480 3.064) 3.114 8.239 ( 0.335 -0.580 -1.169) 1.348 8.853 ( -5.796 10.040 4.389) 12.396 8.998 ( -2.236 3.874 -6.130) 7.588 9.076 ( -0.101 0.174 6.549) 6.552 9.250 ( 4.257 -7.374 -7.680) 11.466 9.719 ( 3.030 -5.247 5.505) 8.186 9.890 ( 1.593 -2.760 -8.393) 8.978 10.394 ( -2.854 4.943 8.812) 10.499 10.612 ( -3.626 6.280 -8.987) 11.548 11.062 ( 2.745 -4.755 2.254) 5.935 11.069 ( 4.603 -7.972 1.544) 9.334 11.298 ( 0.527 -0.912 1.436) 1.781 11.336 ( 1.629 -2.821 -1.215) 3.477 11.785 ( 0.739 -1.279 -0.193) 1.490 11.787 ( -0.273 0.474 -0.312) 0.629 12.913 ( -7.929 13.733 5.224) 16.696 13.074 ( -6.308 10.926 -8.123) 15.005 13.531 ( 2.661 -4.609 7.666) 9.332 13.682 ( 3.855 -6.677 -4.955) 9.165 14.270 ( 1.922 -3.330 2.128) 4.394 14.322 ( 2.438 -4.223 -1.947) 5.251 ======================= Grid point 144 (28/28) ======================= q-point: ( 0.30 0.30 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.049 ( 3.750 6.496 3.970) 8.486 2.127 ( -0.070 -0.122 0.183) 0.231 2.167 ( 2.784 4.822 -0.886) 5.638 2.212 ( 4.253 7.367 2.343) 8.823 2.213 ( 0.215 0.372 -2.529) 2.565 2.283 ( 2.652 4.593 -2.637) 5.923 2.336 ( -0.602 -1.043 0.929) 1.521 2.343 ( -2.182 -3.779 0.281) 4.373 2.408 ( -0.422 -0.731 -0.319) 0.902 2.434 ( -0.234 -0.405 -2.103) 2.155 2.497 ( -1.840 -3.187 1.161) 3.859 2.509 ( -0.767 -1.329 0.018) 1.534 2.598 ( 0.121 0.209 0.882) 0.914 2.611 ( -0.546 -0.946 0.121) 1.099 2.636 ( -1.385 -2.399 1.596) 3.197 2.703 ( -0.636 -1.102 -4.044) 4.240 2.890 ( -0.097 -0.168 1.312) 1.326 2.890 ( 0.406 0.702 1.496) 1.701 2.981 ( 1.509 2.614 0.256) 3.029 2.989 ( 0.526 0.911 -1.139) 1.550 3.119 ( -2.714 -4.700 5.535) 7.752 3.278 ( -0.872 -1.511 -7.103) 7.314 3.444 ( 3.780 6.547 -1.108) 7.641 3.482 ( 4.344 7.523 -3.636) 9.417 3.619 ( -0.304 -0.526 1.641) 1.749 3.673 ( -0.197 -0.342 1.613) 1.661 3.716 ( 2.475 4.287 -2.065) 5.363 3.761 ( 2.270 3.932 -0.845) 4.619 3.827 ( 0.787 1.364 3.462) 3.804 3.849 ( -0.418 -0.723 -1.484) 1.703 3.921 ( -2.640 -4.572 2.739) 5.948 4.102 ( -1.317 -2.281 -10.544) 10.868 4.169 ( 1.262 2.187 10.938) 11.225 4.329 ( 0.862 1.493 7.183) 7.387 4.341 ( -1.324 -2.294 7.706) 8.148 4.391 ( 0.209 0.362 -4.562) 4.581 4.530 ( 0.970 1.680 -4.268) 4.689 4.559 ( -0.591 -1.024 -5.312) 5.442 4.799 ( 0.918 1.590 -2.647) 3.222 4.813 ( -0.849 -1.470 -5.180) 5.451 4.912 ( 0.072 0.124 0.794) 0.807 4.928 ( -0.076 -0.131 -0.903) 0.916 5.133 ( 0.345 0.598 11.365) 11.386 5.138 ( 0.462 0.799 6.344) 6.411 5.250 ( 0.845 1.464 -7.439) 7.629 5.250 ( -2.329 -4.033 0.427) 4.677 5.349 ( -0.243 -0.421 -1.338) 1.424 5.386 ( -0.543 -0.941 -3.140) 3.323 5.681 ( 4.728 8.189 3.849) 10.210 5.748 ( 6.710 11.622 -0.663) 13.436 5.781 ( -0.223 -0.386 4.466) 4.489 5.928 ( -4.415 -7.648 3.882) 9.647 5.966 ( -2.256 -3.908 -0.256) 4.520 6.016 ( -4.688 -8.120 -2.239) 9.640 6.088 ( 1.635 2.831 -6.582) 7.349 6.139 ( -0.160 -0.277 10.921) 10.926 6.195 ( -2.484 -4.303 -13.243) 14.145 6.504 ( 0.318 0.550 -12.840) 12.856 6.768 ( 0.286 0.496 3.143) 3.194 6.795 ( -0.890 -1.542 1.910) 2.611 7.023 ( 1.236 2.140 8.772) 9.113 7.061 ( -0.096 -0.166 5.318) 5.322 7.154 ( 1.789 3.099 6.695) 7.591 7.320 ( 1.635 2.832 -6.456) 7.237 7.485 ( 1.788 3.097 -3.138) 4.758 7.537 ( -0.656 -1.136 -6.646) 6.774 8.035 ( 2.317 4.014 4.896) 6.742 8.077 ( 0.793 1.374 2.079) 2.615 8.180 ( 0.018 0.032 3.026) 3.026 8.232 ( 0.049 0.084 -1.095) 1.099 8.987 ( 1.556 2.695 -0.398) 3.137 9.033 ( 1.905 3.300 -1.711) 4.177 9.096 ( -0.324 -0.561 0.463) 0.796 9.153 ( -5.170 -8.954 -5.858) 11.884 9.662 ( 4.304 7.455 8.816) 12.321 9.845 ( -2.419 -4.190 -4.973) 6.938 10.471 ( 1.111 1.925 2.560) 3.390 10.626 ( -4.082 -7.070 -9.423) 12.468 10.991 ( 5.341 9.251 4.735) 11.684 11.038 ( 3.085 5.344 1.458) 6.340 11.294 ( -1.939 -3.359 0.599) 3.925 11.296 ( -2.800 -4.849 0.468) 5.619 11.769 ( -0.893 -1.547 0.234) 1.802 11.788 ( -1.596 -2.765 -1.180) 3.404 13.108 ( 2.933 5.080 2.379) 6.330 13.184 ( 0.921 1.595 -3.845) 4.264 13.490 ( 1.167 2.021 3.604) 4.294 13.562 ( -0.741 -1.284 -2.325) 2.757 14.235 ( -2.046 -3.544 1.622) 4.402 14.276 ( -2.407 -4.169 -1.609) 5.075 =================== 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 3/27000 10.0 1502.837 1502.837 655.745 0.000 -0.000 0.000 3/27000 20.0 150.378 150.378 111.920 -0.000 -0.000 0.000 3/27000 30.0 47.633 47.633 37.770 -0.000 -0.000 0.000 3/27000 40.0 23.861 23.861 19.274 -0.000 -0.000 0.000 3/27000 50.0 14.998 14.998 12.220 -0.000 -0.000 0.000 3/27000 60.0 10.702 10.702 8.774 -0.000 -0.000 0.000 3/27000 70.0 8.250 8.250 6.801 -0.000 -0.000 0.000 3/27000 80.0 6.689 6.689 5.542 -0.000 -0.000 0.000 3/27000 90.0 5.618 5.618 4.675 -0.000 -0.000 0.000 3/27000 100.0 4.840 4.840 4.044 -0.000 -0.000 0.000 3/27000 110.0 4.252 4.252 3.564 -0.000 -0.000 0.000 3/27000 120.0 3.792 3.792 3.187 -0.000 -0.000 0.000 3/27000 130.0 3.424 3.424 2.884 -0.000 -0.000 0.000 3/27000 140.0 3.122 3.122 2.634 -0.000 -0.000 0.000 3/27000 150.0 2.870 2.870 2.425 -0.000 -0.000 0.000 3/27000 160.0 2.657 2.657 2.248 -0.000 -0.000 0.000 3/27000 170.0 2.474 2.474 2.095 -0.000 -0.000 0.000 3/27000 180.0 2.315 2.315 1.962 -0.000 -0.000 0.000 3/27000 190.0 2.176 2.176 1.846 -0.000 -0.000 0.000 3/27000 200.0 2.053 2.053 1.742 -0.000 -0.000 0.000 3/27000 210.0 1.944 1.944 1.651 -0.000 -0.000 0.000 3/27000 220.0 1.846 1.846 1.568 -0.000 -0.000 0.000 3/27000 230.0 1.758 1.758 1.494 -0.000 -0.000 0.000 3/27000 240.0 1.678 1.678 1.426 -0.000 -0.000 0.000 3/27000 250.0 1.605 1.605 1.365 -0.000 -0.000 0.000 3/27000 260.0 1.539 1.539 1.308 -0.000 -0.000 0.000 3/27000 270.0 1.477 1.477 1.257 -0.000 -0.000 0.000 3/27000 280.0 1.421 1.421 1.209 -0.000 -0.000 0.000 3/27000 290.0 1.369 1.369 1.165 -0.000 -0.000 0.000 3/27000 300.0 1.321 1.321 1.124 -0.000 -0.000 0.000 3/27000 310.0 1.276 1.276 1.086 -0.000 -0.000 0.000 3/27000 320.0 1.234 1.234 1.050 -0.000 -0.000 0.000 3/27000 330.0 1.195 1.195 1.017 -0.000 -0.000 0.000 3/27000 340.0 1.158 1.158 0.986 -0.000 -0.000 0.000 3/27000 350.0 1.123 1.123 0.956 -0.000 -0.000 0.000 3/27000 360.0 1.091 1.091 0.929 -0.000 -0.000 0.000 3/27000 370.0 1.060 1.060 0.903 -0.000 -0.000 0.000 3/27000 380.0 1.031 1.031 0.878 -0.000 -0.000 0.000 3/27000 390.0 1.004 1.004 0.855 -0.000 -0.000 0.000 3/27000 400.0 0.978 0.978 0.833 -0.000 -0.000 0.000 3/27000 410.0 0.953 0.953 0.812 -0.000 -0.000 0.000 3/27000 420.0 0.930 0.930 0.792 -0.000 -0.000 0.000 3/27000 430.0 0.908 0.908 0.773 -0.000 -0.000 0.000 3/27000 440.0 0.887 0.887 0.755 -0.000 -0.000 0.000 3/27000 450.0 0.866 0.866 0.738 -0.000 -0.000 0.000 3/27000 460.0 0.847 0.847 0.721 -0.000 -0.000 0.000 3/27000 470.0 0.829 0.829 0.706 -0.000 -0.000 0.000 3/27000 480.0 0.811 0.811 0.691 -0.000 -0.000 0.000 3/27000 490.0 0.794 0.794 0.676 -0.000 -0.000 0.000 3/27000 500.0 0.778 0.778 0.662 -0.000 -0.000 0.000 3/27000 510.0 0.762 0.762 0.649 -0.000 -0.000 0.000 3/27000 520.0 0.747 0.747 0.637 -0.000 -0.000 0.000 3/27000 530.0 0.733 0.733 0.624 -0.000 -0.000 0.000 3/27000 540.0 0.719 0.719 0.613 -0.000 -0.000 0.000 3/27000 550.0 0.706 0.706 0.601 -0.000 -0.000 0.000 3/27000 560.0 0.693 0.693 0.590 -0.000 -0.000 0.000 3/27000 570.0 0.681 0.681 0.580 -0.000 -0.000 0.000 3/27000 580.0 0.669 0.669 0.570 -0.000 -0.000 0.000 3/27000 590.0 0.657 0.657 0.560 -0.000 -0.000 0.000 3/27000 600.0 0.646 0.646 0.550 -0.000 -0.000 0.000 3/27000 610.0 0.635 0.635 0.541 -0.000 -0.000 0.000 3/27000 620.0 0.625 0.625 0.532 -0.000 -0.000 0.000 3/27000 630.0 0.615 0.615 0.524 -0.000 -0.000 0.000 3/27000 640.0 0.605 0.605 0.516 -0.000 -0.000 0.000 3/27000 650.0 0.596 0.596 0.508 -0.000 -0.000 0.000 3/27000 660.0 0.587 0.587 0.500 -0.000 -0.000 0.000 3/27000 670.0 0.578 0.578 0.492 -0.000 -0.000 0.000 3/27000 680.0 0.569 0.569 0.485 -0.000 -0.000 0.000 3/27000 690.0 0.561 0.561 0.478 -0.000 -0.000 0.000 3/27000 700.0 0.553 0.553 0.471 -0.000 -0.000 0.000 3/27000 710.0 0.545 0.545 0.464 -0.000 -0.000 0.000 3/27000 720.0 0.537 0.537 0.458 -0.000 -0.000 0.000 3/27000 730.0 0.530 0.530 0.451 -0.000 -0.000 0.000 3/27000 740.0 0.523 0.523 0.445 -0.000 -0.000 0.000 3/27000 750.0 0.516 0.516 0.439 -0.000 -0.000 0.000 3/27000 760.0 0.509 0.509 0.433 -0.000 -0.000 0.000 3/27000 770.0 0.502 0.502 0.428 -0.000 -0.000 0.000 3/27000 780.0 0.496 0.496 0.422 -0.000 -0.000 0.000 3/27000 790.0 0.489 0.489 0.417 -0.000 -0.000 0.000 3/27000 800.0 0.483 0.483 0.412 -0.000 -0.000 0.000 3/27000 810.0 0.477 0.477 0.407 -0.000 -0.000 0.000 3/27000 820.0 0.471 0.471 0.402 -0.000 -0.000 0.000 3/27000 830.0 0.465 0.465 0.397 -0.000 -0.000 0.000 3/27000 840.0 0.460 0.460 0.392 -0.000 -0.000 0.000 3/27000 850.0 0.454 0.454 0.387 -0.000 -0.000 0.000 3/27000 860.0 0.449 0.449 0.383 -0.000 -0.000 0.000 3/27000 870.0 0.444 0.444 0.378 -0.000 -0.000 0.000 3/27000 880.0 0.439 0.439 0.374 -0.000 -0.000 0.000 3/27000 890.0 0.434 0.434 0.370 -0.000 -0.000 0.000 3/27000 900.0 0.429 0.429 0.366 -0.000 -0.000 0.000 3/27000 910.0 0.424 0.424 0.362 -0.000 -0.000 0.000 3/27000 920.0 0.420 0.420 0.358 -0.000 -0.000 0.000 3/27000 930.0 0.415 0.415 0.354 -0.000 -0.000 0.000 3/27000 940.0 0.411 0.411 0.350 -0.000 -0.000 0.000 3/27000 950.0 0.406 0.406 0.346 -0.000 -0.000 0.000 3/27000 960.0 0.402 0.402 0.343 -0.000 -0.000 0.000 3/27000 970.0 0.398 0.398 0.339 -0.000 -0.000 0.000 3/27000 980.0 0.394 0.394 0.336 -0.000 -0.000 0.000 3/27000 990.0 0.390 0.390 0.332 -0.000 -0.000 0.000 3/27000 1000.0 0.386 0.386 0.329 -0.000 -0.000 0.000 3/27000 Thermal conductivity related properties were written into "kappa-m10103.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 20:38:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|