----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:03:19]------------------------- 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: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.571019360000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.631603309999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.212850510000004 Atomic positions (fractional): *1 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 2 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 3 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 4 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 *5 Si 0.36229078431984 0.25000000000000 0.90105280302299 28.085 6 Si 0.86229078431983 0.25000000000000 0.59894719697701 28.085 7 Si 0.63770921568017 0.75000000000000 0.09894719697701 28.085 8 Si 0.13770921568017 0.75000000000000 0.40105280302299 28.085 *9 Si 0.71219506629635 0.12696781451286 0.45122288588948 28.085 10 Si 0.21219506629635 0.37303218548714 0.04877711411052 28.085 11 Si 0.28780493370365 0.62696781451286 0.54877711411052 28.085 12 Si 0.78780493370365 0.87303218548714 0.95122288588948 28.085 *13 Si 0.01338380437329 0.75000000000000 0.58575085790532 28.085 14 Si 0.51338380437329 0.75000000000000 0.91424914209468 28.085 15 Si 0.98661619562671 0.25000000000000 0.41424914209468 28.085 16 Si 0.48661619562671 0.25000000000000 0.08575085790532 28.085 17 Si 0.21219506629635 0.12696781451286 0.04877711411052 28.085 18 Si 0.71219506629635 0.37303218548714 0.45122288588948 28.085 19 Si 0.78780493370365 0.62696781451286 0.95122288588948 28.085 20 Si 0.28780493370365 0.87303218548714 0.54877711411052 28.085 *21 K 0.65574329459001 0.75000000000000 0.40086018722638 39.098 22 K 0.15574329459001 0.75000000000000 0.09913981277362 39.098 23 K 0.34425670540999 0.25000000000000 0.59913981277362 39.098 24 K 0.84425670540999 0.25000000000000 0.90086018722638 39.098 *25 K 0.65769419514370 0.94658027311663 0.69406159163523 39.098 26 K 0.15769419514370 0.55341972688337 0.80593840836477 39.098 27 K 0.34230580485630 0.44658027311663 0.30593840836477 39.098 28 K 0.84230580485630 0.05341972688337 0.19406159163523 39.098 29 K 0.34230580485630 0.05341972688337 0.30593840836477 39.098 30 K 0.84230580485630 0.44658027311663 0.19406159163523 39.098 31 K 0.65769419514370 0.55341972688337 0.69406159163523 39.098 32 K 0.15769419514370 0.94658027311663 0.80593840836477 39.098 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.571019360000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.631603309999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.212850510000004 Atomic positions (fractional): *1 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 > 2 3 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 3 4 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 4 *5 Si 0.36229078431984 0.25000000000000 0.90105280302299 28.085 > 5 6 Si 0.86229078431983 0.25000000000000 0.59894719697701 28.085 > 6 7 Si 0.63770921568017 0.75000000000000 0.09894719697701 28.085 > 7 8 Si 0.13770921568017 0.75000000000000 0.40105280302299 28.085 > 8 *9 Si 0.71219506629635 0.12696781451286 0.45122288588948 28.085 > 9 10 Si 0.21219506629635 0.37303218548714 0.04877711411052 28.085 > 10 11 Si 0.28780493370365 0.62696781451286 0.54877711411052 28.085 > 11 12 Si 0.78780493370365 0.87303218548714 0.95122288588948 28.085 > 12 *13 Si 0.01338380437329 0.75000000000000 0.58575085790532 28.085 > 13 14 Si 0.51338380437329 0.75000000000000 0.91424914209468 28.085 > 14 15 Si 0.98661619562671 0.25000000000000 0.41424914209468 28.085 > 15 16 Si 0.48661619562671 0.25000000000000 0.08575085790532 28.085 > 16 17 Si 0.21219506629635 0.12696781451286 0.04877711411052 28.085 > 17 18 Si 0.71219506629635 0.37303218548714 0.45122288588948 28.085 > 18 19 Si 0.78780493370365 0.62696781451286 0.95122288588948 28.085 > 19 20 Si 0.28780493370365 0.87303218548714 0.54877711411052 28.085 > 20 *21 K 0.65574329459001 0.75000000000000 0.40086018722638 39.098 > 21 22 K 0.15574329459001 0.75000000000000 0.09913981277362 39.098 > 22 23 K 0.34425670540999 0.25000000000000 0.59913981277362 39.098 > 23 24 K 0.84425670540999 0.25000000000000 0.90086018722638 39.098 > 24 *25 K 0.65769419514370 0.94658027311663 0.69406159163523 39.098 > 25 26 K 0.15769419514370 0.55341972688337 0.80593840836477 39.098 > 26 27 K 0.34230580485630 0.44658027311663 0.30593840836477 39.098 > 27 28 K 0.84230580485630 0.05341972688337 0.19406159163523 39.098 > 28 29 K 0.34230580485630 0.05341972688337 0.30593840836477 39.098 > 29 30 K 0.84230580485630 0.44658027311663 0.19406159163523 39.098 > 30 31 K 0.65769419514370 0.55341972688337 0.69406159163523 39.098 > 31 32 K 0.15769419514370 0.94658027311663 0.80593840836477 39.098 > 32 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.142038720000000 0.000000000000000 0.000000000000000 b 0.000000000000000 19.263206619999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.212850510000004 Atomic positions (fractional): *1 Li 0.25000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.75000000000000 0.00000000000000 0.00000000000000 6.941 > 1 3 Li 0.25000000000000 0.50000000000000 0.00000000000000 6.941 > 1 4 Li 0.75000000000000 0.50000000000000 0.00000000000000 6.941 > 1 5 Li 0.00000000000000 0.25000000000000 0.50000000000000 6.941 > 2 6 Li 0.50000000000000 0.25000000000000 0.50000000000000 6.941 > 2 7 Li 0.00000000000000 0.75000000000000 0.50000000000000 6.941 > 2 8 Li 0.50000000000000 0.75000000000000 0.50000000000000 6.941 > 2 9 Li 0.25000000000000 0.25000000000000 0.00000000000000 6.941 > 3 10 Li 0.75000000000000 0.25000000000000 0.00000000000000 6.941 > 3 11 Li 0.25000000000000 0.75000000000000 0.00000000000000 6.941 > 3 12 Li 0.75000000000000 0.75000000000000 0.00000000000000 6.941 > 3 13 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 4 14 Li 0.50000000000000 0.00000000000000 0.50000000000000 6.941 > 4 15 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 > 4 16 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 4 *17 Si 0.18114539215992 0.12500000000000 0.90105280302299 28.085 > 5 18 Si 0.68114539215992 0.12500000000000 0.90105280302299 28.085 > 5 19 Si 0.18114539215992 0.62500000000000 0.90105280302299 28.085 > 5 20 Si 0.68114539215992 0.62500000000000 0.90105280302299 28.085 > 5 21 Si 0.43114539215992 0.12500000000000 0.59894719697701 28.085 > 6 22 Si 0.93114539215992 0.12500000000000 0.59894719697701 28.085 > 6 23 Si 0.43114539215992 0.62500000000000 0.59894719697701 28.085 > 6 24 Si 0.93114539215992 0.62500000000000 0.59894719697701 28.085 > 6 25 Si 0.31885460784008 0.37500000000000 0.09894719697701 28.085 > 7 26 Si 0.81885460784008 0.37500000000000 0.09894719697701 28.085 > 7 27 Si 0.31885460784008 0.87500000000000 0.09894719697701 28.085 > 7 28 Si 0.81885460784008 0.87500000000000 0.09894719697701 28.085 > 7 29 Si 0.06885460784008 0.37500000000000 0.40105280302299 28.085 > 8 30 Si 0.56885460784008 0.37500000000000 0.40105280302299 28.085 > 8 31 Si 0.06885460784008 0.87500000000000 0.40105280302299 28.085 > 8 32 Si 0.56885460784008 0.87500000000000 0.40105280302299 28.085 > 8 *33 Si 0.35609753314817 0.06348390725643 0.45122288588948 28.085 > 9 34 Si 0.85609753314817 0.06348390725643 0.45122288588948 28.085 > 9 35 Si 0.35609753314817 0.56348390725643 0.45122288588948 28.085 > 9 36 Si 0.85609753314817 0.56348390725643 0.45122288588948 28.085 > 9 37 Si 0.10609753314817 0.18651609274357 0.04877711411052 28.085 > 10 38 Si 0.60609753314817 0.18651609274357 0.04877711411052 28.085 > 10 39 Si 0.10609753314817 0.68651609274357 0.04877711411052 28.085 > 10 40 Si 0.60609753314817 0.68651609274357 0.04877711411052 28.085 > 10 41 Si 0.14390246685183 0.31348390725643 0.54877711411052 28.085 > 11 42 Si 0.64390246685183 0.31348390725643 0.54877711411052 28.085 > 11 43 Si 0.14390246685183 0.81348390725643 0.54877711411052 28.085 > 11 44 Si 0.64390246685183 0.81348390725643 0.54877711411052 28.085 > 11 45 Si 0.39390246685183 0.43651609274357 0.95122288588948 28.085 > 12 46 Si 0.89390246685183 0.43651609274357 0.95122288588948 28.085 > 12 47 Si 0.39390246685183 0.93651609274357 0.95122288588948 28.085 > 12 48 Si 0.89390246685183 0.93651609274357 0.95122288588948 28.085 > 12 *49 Si 0.00669190218665 0.37500000000000 0.58575085790532 28.085 > 13 50 Si 0.50669190218665 0.37500000000000 0.58575085790532 28.085 > 13 51 Si 0.00669190218665 0.87500000000000 0.58575085790532 28.085 > 13 52 Si 0.50669190218665 0.87500000000000 0.58575085790532 28.085 > 13 53 Si 0.25669190218665 0.37500000000000 0.91424914209468 28.085 > 14 54 Si 0.75669190218665 0.37500000000000 0.91424914209468 28.085 > 14 55 Si 0.25669190218665 0.87500000000000 0.91424914209468 28.085 > 14 56 Si 0.75669190218665 0.87500000000000 0.91424914209468 28.085 > 14 57 Si 0.49330809781335 0.12500000000000 0.41424914209468 28.085 > 15 58 Si 0.99330809781335 0.12500000000000 0.41424914209468 28.085 > 15 59 Si 0.49330809781335 0.62500000000000 0.41424914209468 28.085 > 15 60 Si 0.99330809781335 0.62500000000000 0.41424914209468 28.085 > 15 61 Si 0.24330809781335 0.12500000000000 0.08575085790532 28.085 > 16 62 Si 0.74330809781335 0.12500000000000 0.08575085790532 28.085 > 16 63 Si 0.24330809781335 0.62500000000000 0.08575085790532 28.085 > 16 64 Si 0.74330809781335 0.62500000000000 0.08575085790532 28.085 > 16 65 Si 0.10609753314817 0.06348390725643 0.04877711411052 28.085 > 17 66 Si 0.60609753314817 0.06348390725643 0.04877711411052 28.085 > 17 67 Si 0.10609753314817 0.56348390725643 0.04877711411052 28.085 > 17 68 Si 0.60609753314817 0.56348390725643 0.04877711411052 28.085 > 17 69 Si 0.35609753314817 0.18651609274357 0.45122288588948 28.085 > 18 70 Si 0.85609753314817 0.18651609274357 0.45122288588948 28.085 > 18 71 Si 0.35609753314817 0.68651609274357 0.45122288588948 28.085 > 18 72 Si 0.85609753314817 0.68651609274357 0.45122288588948 28.085 > 18 73 Si 0.39390246685183 0.31348390725643 0.95122288588948 28.085 > 19 74 Si 0.89390246685183 0.31348390725643 0.95122288588948 28.085 > 19 75 Si 0.39390246685183 0.81348390725643 0.95122288588948 28.085 > 19 76 Si 0.89390246685183 0.81348390725643 0.95122288588948 28.085 > 19 77 Si 0.14390246685183 0.43651609274357 0.54877711411052 28.085 > 20 78 Si 0.64390246685183 0.43651609274357 0.54877711411052 28.085 > 20 79 Si 0.14390246685183 0.93651609274357 0.54877711411052 28.085 > 20 80 Si 0.64390246685183 0.93651609274357 0.54877711411052 28.085 > 20 *81 K 0.32787164729500 0.37500000000000 0.40086018722638 39.098 > 21 82 K 0.82787164729500 0.37500000000000 0.40086018722638 39.098 > 21 83 K 0.32787164729500 0.87500000000000 0.40086018722638 39.098 > 21 84 K 0.82787164729500 0.87500000000000 0.40086018722638 39.098 > 21 85 K 0.07787164729500 0.37500000000000 0.09913981277362 39.098 > 22 86 K 0.57787164729500 0.37500000000000 0.09913981277362 39.098 > 22 87 K 0.07787164729500 0.87500000000000 0.09913981277362 39.098 > 22 88 K 0.57787164729500 0.87500000000000 0.09913981277362 39.098 > 22 89 K 0.17212835270500 0.12500000000000 0.59913981277362 39.098 > 23 90 K 0.67212835270500 0.12500000000000 0.59913981277362 39.098 > 23 91 K 0.17212835270500 0.62500000000000 0.59913981277362 39.098 > 23 92 K 0.67212835270500 0.62500000000000 0.59913981277362 39.098 > 23 93 K 0.42212835270500 0.12500000000000 0.90086018722638 39.098 > 24 94 K 0.92212835270500 0.12500000000000 0.90086018722638 39.098 > 24 95 K 0.42212835270500 0.62500000000000 0.90086018722638 39.098 > 24 96 K 0.92212835270500 0.62500000000000 0.90086018722638 39.098 > 24 *97 K 0.32884709757185 0.47329013655831 0.69406159163523 39.098 > 25 98 K 0.82884709757185 0.47329013655831 0.69406159163523 39.098 > 25 99 K 0.32884709757185 0.97329013655831 0.69406159163523 39.098 > 25 100 K 0.82884709757185 0.97329013655831 0.69406159163523 39.098 > 25 101 K 0.07884709757185 0.27670986344169 0.80593840836477 39.098 > 26 102 K 0.57884709757185 0.27670986344169 0.80593840836477 39.098 > 26 103 K 0.07884709757185 0.77670986344169 0.80593840836477 39.098 > 26 104 K 0.57884709757185 0.77670986344169 0.80593840836477 39.098 > 26 105 K 0.17115290242815 0.22329013655831 0.30593840836477 39.098 > 27 106 K 0.67115290242815 0.22329013655831 0.30593840836477 39.098 > 27 107 K 0.17115290242815 0.72329013655831 0.30593840836477 39.098 > 27 108 K 0.67115290242815 0.72329013655831 0.30593840836477 39.098 > 27 109 K 0.42115290242815 0.02670986344169 0.19406159163523 39.098 > 28 110 K 0.92115290242815 0.02670986344169 0.19406159163523 39.098 > 28 111 K 0.42115290242815 0.52670986344169 0.19406159163523 39.098 > 28 112 K 0.92115290242815 0.52670986344169 0.19406159163523 39.098 > 28 113 K 0.17115290242815 0.02670986344169 0.30593840836477 39.098 > 29 114 K 0.67115290242815 0.02670986344169 0.30593840836477 39.098 > 29 115 K 0.17115290242815 0.52670986344169 0.30593840836477 39.098 > 29 116 K 0.67115290242815 0.52670986344169 0.30593840836477 39.098 > 29 117 K 0.42115290242815 0.22329013655831 0.19406159163523 39.098 > 30 118 K 0.92115290242815 0.22329013655831 0.19406159163523 39.098 > 30 119 K 0.42115290242815 0.72329013655831 0.19406159163523 39.098 > 30 120 K 0.92115290242815 0.72329013655831 0.19406159163523 39.098 > 30 121 K 0.32884709757185 0.27670986344169 0.69406159163523 39.098 > 31 122 K 0.82884709757185 0.27670986344169 0.69406159163523 39.098 > 31 123 K 0.32884709757185 0.77670986344169 0.69406159163523 39.098 > 31 124 K 0.82884709757185 0.77670986344169 0.69406159163523 39.098 > 31 125 K 0.07884709757185 0.47329013655831 0.80593840836477 39.098 > 32 126 K 0.57884709757185 0.47329013655831 0.80593840836477 39.098 > 32 127 K 0.07884709757185 0.97329013655831 0.80593840836477 39.098 > 32 128 K 0.57884709757185 0.97329013655831 0.80593840836477 39.098 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.5622716 0.0000000 0.0000000 0.0000000 7.6601926 0.0000000 0.0000000 0.0000000 6.1159485 -------------------------- Born effective charges -------------------------- 1 Li 0.4083508 -0.7952290 -0.0968425 -0.8581505 1.5487988 0.2180722 -0.0762092 0.1793607 -0.0073283 2 Li 0.4083508 0.7952290 0.0968425 0.8581505 1.5487988 0.2180722 0.0762092 0.1793607 -0.0073283 3 Li 0.4083508 0.7952290 -0.0968425 0.8581505 1.5487988 -0.2180722 -0.0762092 -0.1793607 -0.0073283 4 Li 0.4083508 -0.7952290 0.0968425 -0.8581505 1.5487988 -0.2180722 0.0762092 -0.1793607 -0.0073283 5 Si -0.9865737 0.0000000 0.0775060 0.0000000 -0.9120983 0.0000000 0.0752331 0.0000000 -1.5225770 6 Si -0.9865737 0.0000000 -0.0775060 0.0000000 -0.9120983 0.0000000 -0.0752331 0.0000000 -1.5225770 7 Si -0.9865737 0.0000000 0.0775060 0.0000000 -0.9120983 0.0000000 0.0752331 0.0000000 -1.5225770 8 Si -0.9865737 0.0000000 -0.0775060 0.0000000 -0.9120983 0.0000000 -0.0752331 0.0000000 -1.5225770 9 Si -0.8477684 -0.4165445 -0.1215236 -0.3518272 -1.3923235 -0.2691579 -0.1647309 -0.2631818 -0.7103647 10 Si -0.8477684 0.4165445 0.1215236 0.3518272 -1.3923235 -0.2691579 0.1647309 -0.2631818 -0.7103647 11 Si -0.8477684 0.4165445 -0.1215236 0.3518272 -1.3923235 0.2691579 -0.1647309 0.2631818 -0.7103647 12 Si -0.8477684 -0.4165445 0.1215236 -0.3518272 -1.3923235 0.2691579 0.1647309 0.2631818 -0.7103647 13 Si -1.5488202 0.0000000 0.3474183 0.0000000 -1.2259296 0.0000000 0.3089658 0.0000000 -0.9516259 14 Si -1.5488202 0.0000000 -0.3474183 0.0000000 -1.2259296 0.0000000 -0.3089658 0.0000000 -0.9516259 15 Si -1.5488202 0.0000000 0.3474183 0.0000000 -1.2259296 0.0000000 0.3089658 0.0000000 -0.9516259 16 Si -1.5488202 0.0000000 -0.3474183 0.0000000 -1.2259296 0.0000000 -0.3089658 0.0000000 -0.9516259 17 Si -0.8477684 -0.4165445 0.1215236 -0.3518272 -1.3923235 0.2691579 0.1647309 0.2631818 -0.7103647 18 Si -0.8477684 0.4165445 -0.1215236 0.3518272 -1.3923235 0.2691579 -0.1647309 0.2631818 -0.7103647 19 Si -0.8477684 0.4165445 0.1215236 0.3518272 -1.3923235 -0.2691579 0.1647309 -0.2631818 -0.7103647 20 Si -0.8477684 -0.4165445 -0.1215236 -0.3518272 -1.3923235 -0.2691579 -0.1647309 -0.2631818 -0.7103647 21 K 1.5504580 0.0000000 -0.0500450 0.0000000 1.3204239 0.0000000 0.0196147 0.0000000 1.0408926 22 K 1.5504580 0.0000000 0.0500450 0.0000000 1.3204239 0.0000000 -0.0196147 0.0000000 1.0408926 23 K 1.5504580 0.0000000 -0.0500450 0.0000000 1.3204239 0.0000000 0.0196147 0.0000000 1.0408926 24 K 1.5504580 0.0000000 0.0500450 0.0000000 1.3204239 0.0000000 -0.0196147 0.0000000 1.0408926 25 K 1.1360611 -0.0803171 -0.1713193 0.0159975 1.0267261 -0.2447773 -0.2252420 -0.1629027 1.4306840 26 K 1.1360611 0.0803171 0.1713193 -0.0159975 1.0267261 -0.2447773 0.2252420 -0.1629027 1.4306840 27 K 1.1360611 0.0803171 -0.1713193 -0.0159975 1.0267261 0.2447773 -0.2252420 0.1629027 1.4306840 28 K 1.1360611 -0.0803171 0.1713193 0.0159975 1.0267261 0.2447773 0.2252420 0.1629027 1.4306840 29 K 1.1360611 -0.0803171 -0.1713193 0.0159975 1.0267261 -0.2447773 -0.2252420 -0.1629027 1.4306840 30 K 1.1360611 0.0803171 0.1713193 -0.0159975 1.0267261 -0.2447773 0.2252420 -0.1629027 1.4306840 31 K 1.1360611 0.0803171 -0.1713193 -0.0159975 1.0267261 0.2447773 -0.2252420 0.1629027 1.4306840 32 K 1.1360611 -0.0803171 0.1713193 0.0159975 1.0267261 0.2447773 0.2252420 0.1629027 1.4306840 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 384/384 Permutation basis: 18816/18816 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2427 Number of blocks in projector: 2427 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 550 Use submatrix version of eigh solver. (1) Block: 550 / 550 (2) Block: 250 / 550 (2) 238 eigenvectors found. (2) Block: 500 / 550 (2) 238 eigenvectors found. (2) Block: 550 / 550 (2) 44 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 538 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 478 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 478 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 307 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 307 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 307 Use standard eigh solver. Tree of FC basis block matrices: - (2427, 2385), data: False |-- (307, 301), data: True |-- (307, 301), data: True |-- (307, 301), data: True |-- (478, 472), data: True |-- (478, 472), data: True |-- (550, 538), data: False |-- (550, 538), data: False |-- (550, 18), data: (550, 30) @ (30, 18) |-- (50, 44), data: True |-- (250, 238), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 480 - Time: 0.800 Solver_block: 200 / 480 - Time: 0.750 Solver_block: 300 / 480 - Time: 0.754 Solver_block: 400 / 480 - Time: 0.749 Solver_block: 480 / 480 - Time: 0.617 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.764 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 384/384 Permutation basis: 18816/18816 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2427 Number of blocks in projector: 2427 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 550 Use submatrix version of eigh solver. (1) Block: 550 / 550 (2) Block: 250 / 550 (2) 238 eigenvectors found. (2) Block: 500 / 550 (2) 238 eigenvectors found. (2) Block: 550 / 550 (2) 44 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 538 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 478 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 478 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 307 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 307 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 307 Use standard eigh solver. Tree of FC basis block matrices: - (2427, 2385), data: False |-- (307, 301), data: True |-- (307, 301), data: True |-- (307, 301), data: True |-- (478, 472), data: True |-- (478, 472), data: True |-- (550, 538), data: False |-- (550, 538), data: False |-- (550, 18), data: (550, 30) @ (30, 18) |-- (50, 44), data: True |-- (250, 238), data: True |-- (250, 238), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 07:03:46]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:03:47]------------------------- 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: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.571019360000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.631603309999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.212850510000004 Atomic positions (fractional): 1 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 2 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 3 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 4 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 5 Si 0.36229078431984 0.25000000000000 0.90105280302299 28.085 6 Si 0.86229078431983 0.25000000000000 0.59894719697701 28.085 7 Si 0.63770921568017 0.75000000000000 0.09894719697701 28.085 8 Si 0.13770921568017 0.75000000000000 0.40105280302299 28.085 9 Si 0.71219506629635 0.12696781451286 0.45122288588948 28.085 10 Si 0.21219506629635 0.37303218548714 0.04877711411052 28.085 11 Si 0.28780493370365 0.62696781451286 0.54877711411052 28.085 12 Si 0.78780493370365 0.87303218548714 0.95122288588948 28.085 13 Si 0.01338380437329 0.75000000000000 0.58575085790532 28.085 14 Si 0.51338380437329 0.75000000000000 0.91424914209468 28.085 15 Si 0.98661619562671 0.25000000000000 0.41424914209468 28.085 16 Si 0.48661619562671 0.25000000000000 0.08575085790532 28.085 17 Si 0.21219506629635 0.12696781451286 0.04877711411052 28.085 18 Si 0.71219506629635 0.37303218548714 0.45122288588948 28.085 19 Si 0.78780493370365 0.62696781451286 0.95122288588948 28.085 20 Si 0.28780493370365 0.87303218548714 0.54877711411052 28.085 21 K 0.65574329459001 0.75000000000000 0.40086018722638 39.098 22 K 0.15574329459001 0.75000000000000 0.09913981277362 39.098 23 K 0.34425670540999 0.25000000000000 0.59913981277362 39.098 24 K 0.84425670540999 0.25000000000000 0.90086018722638 39.098 25 K 0.65769419514370 0.94658027311663 0.69406159163523 39.098 26 K 0.15769419514370 0.55341972688337 0.80593840836477 39.098 27 K 0.34230580485630 0.44658027311663 0.30593840836477 39.098 28 K 0.84230580485630 0.05341972688337 0.19406159163523 39.098 29 K 0.34230580485630 0.05341972688337 0.30593840836477 39.098 30 K 0.84230580485630 0.44658027311663 0.19406159163523 39.098 31 K 0.65769419514370 0.55341972688337 0.69406159163523 39.098 32 K 0.15769419514370 0.94658027311663 0.80593840836477 39.098 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.142038720000000 0.000000000000000 0.000000000000000 b 0.000000000000000 19.263206619999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.212850510000004 Atomic positions (fractional): 1 Li 0.25000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.75000000000000 0.00000000000000 0.00000000000000 6.941 > 1 3 Li 0.25000000000000 0.50000000000000 0.00000000000000 6.941 > 1 4 Li 0.75000000000000 0.50000000000000 0.00000000000000 6.941 > 1 5 Li 0.00000000000000 0.25000000000000 0.50000000000000 6.941 > 5 6 Li 0.50000000000000 0.25000000000000 0.50000000000000 6.941 > 5 7 Li 0.00000000000000 0.75000000000000 0.50000000000000 6.941 > 5 8 Li 0.50000000000000 0.75000000000000 0.50000000000000 6.941 > 5 9 Li 0.25000000000000 0.25000000000000 0.00000000000000 6.941 > 9 10 Li 0.75000000000000 0.25000000000000 0.00000000000000 6.941 > 9 11 Li 0.25000000000000 0.75000000000000 0.00000000000000 6.941 > 9 12 Li 0.75000000000000 0.75000000000000 0.00000000000000 6.941 > 9 13 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 13 14 Li 0.50000000000000 0.00000000000000 0.50000000000000 6.941 > 13 15 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 > 13 16 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 13 17 Si 0.18114539215992 0.12500000000000 0.90105280302299 28.085 > 17 18 Si 0.68114539215992 0.12500000000000 0.90105280302299 28.085 > 17 19 Si 0.18114539215992 0.62500000000000 0.90105280302299 28.085 > 17 20 Si 0.68114539215992 0.62500000000000 0.90105280302299 28.085 > 17 21 Si 0.43114539215992 0.12500000000000 0.59894719697701 28.085 > 21 22 Si 0.93114539215992 0.12500000000000 0.59894719697701 28.085 > 21 23 Si 0.43114539215992 0.62500000000000 0.59894719697701 28.085 > 21 24 Si 0.93114539215992 0.62500000000000 0.59894719697701 28.085 > 21 25 Si 0.31885460784008 0.37500000000000 0.09894719697701 28.085 > 25 26 Si 0.81885460784008 0.37500000000000 0.09894719697701 28.085 > 25 27 Si 0.31885460784008 0.87500000000000 0.09894719697701 28.085 > 25 28 Si 0.81885460784008 0.87500000000000 0.09894719697701 28.085 > 25 29 Si 0.06885460784008 0.37500000000000 0.40105280302299 28.085 > 29 30 Si 0.56885460784008 0.37500000000000 0.40105280302299 28.085 > 29 31 Si 0.06885460784008 0.87500000000000 0.40105280302299 28.085 > 29 32 Si 0.56885460784008 0.87500000000000 0.40105280302299 28.085 > 29 33 Si 0.35609753314817 0.06348390725643 0.45122288588948 28.085 > 33 34 Si 0.85609753314817 0.06348390725643 0.45122288588948 28.085 > 33 35 Si 0.35609753314817 0.56348390725643 0.45122288588948 28.085 > 33 36 Si 0.85609753314817 0.56348390725643 0.45122288588948 28.085 > 33 37 Si 0.10609753314817 0.18651609274357 0.04877711411052 28.085 > 37 38 Si 0.60609753314817 0.18651609274357 0.04877711411052 28.085 > 37 39 Si 0.10609753314817 0.68651609274357 0.04877711411052 28.085 > 37 40 Si 0.60609753314817 0.68651609274357 0.04877711411052 28.085 > 37 41 Si 0.14390246685183 0.31348390725643 0.54877711411052 28.085 > 41 42 Si 0.64390246685183 0.31348390725643 0.54877711411052 28.085 > 41 43 Si 0.14390246685183 0.81348390725643 0.54877711411052 28.085 > 41 44 Si 0.64390246685183 0.81348390725643 0.54877711411052 28.085 > 41 45 Si 0.39390246685183 0.43651609274357 0.95122288588948 28.085 > 45 46 Si 0.89390246685183 0.43651609274357 0.95122288588948 28.085 > 45 47 Si 0.39390246685183 0.93651609274357 0.95122288588948 28.085 > 45 48 Si 0.89390246685183 0.93651609274357 0.95122288588948 28.085 > 45 49 Si 0.00669190218665 0.37500000000000 0.58575085790532 28.085 > 49 50 Si 0.50669190218665 0.37500000000000 0.58575085790532 28.085 > 49 51 Si 0.00669190218665 0.87500000000000 0.58575085790532 28.085 > 49 52 Si 0.50669190218665 0.87500000000000 0.58575085790532 28.085 > 49 53 Si 0.25669190218665 0.37500000000000 0.91424914209468 28.085 > 53 54 Si 0.75669190218665 0.37500000000000 0.91424914209468 28.085 > 53 55 Si 0.25669190218665 0.87500000000000 0.91424914209468 28.085 > 53 56 Si 0.75669190218665 0.87500000000000 0.91424914209468 28.085 > 53 57 Si 0.49330809781335 0.12500000000000 0.41424914209468 28.085 > 57 58 Si 0.99330809781335 0.12500000000000 0.41424914209468 28.085 > 57 59 Si 0.49330809781335 0.62500000000000 0.41424914209468 28.085 > 57 60 Si 0.99330809781335 0.62500000000000 0.41424914209468 28.085 > 57 61 Si 0.24330809781335 0.12500000000000 0.08575085790532 28.085 > 61 62 Si 0.74330809781335 0.12500000000000 0.08575085790532 28.085 > 61 63 Si 0.24330809781335 0.62500000000000 0.08575085790532 28.085 > 61 64 Si 0.74330809781335 0.62500000000000 0.08575085790532 28.085 > 61 65 Si 0.10609753314817 0.06348390725643 0.04877711411052 28.085 > 65 66 Si 0.60609753314817 0.06348390725643 0.04877711411052 28.085 > 65 67 Si 0.10609753314817 0.56348390725643 0.04877711411052 28.085 > 65 68 Si 0.60609753314817 0.56348390725643 0.04877711411052 28.085 > 65 69 Si 0.35609753314817 0.18651609274357 0.45122288588948 28.085 > 69 70 Si 0.85609753314817 0.18651609274357 0.45122288588948 28.085 > 69 71 Si 0.35609753314817 0.68651609274357 0.45122288588948 28.085 > 69 72 Si 0.85609753314817 0.68651609274357 0.45122288588948 28.085 > 69 73 Si 0.39390246685183 0.31348390725643 0.95122288588948 28.085 > 73 74 Si 0.89390246685183 0.31348390725643 0.95122288588948 28.085 > 73 75 Si 0.39390246685183 0.81348390725643 0.95122288588948 28.085 > 73 76 Si 0.89390246685183 0.81348390725643 0.95122288588948 28.085 > 73 77 Si 0.14390246685183 0.43651609274357 0.54877711411052 28.085 > 77 78 Si 0.64390246685183 0.43651609274357 0.54877711411052 28.085 > 77 79 Si 0.14390246685183 0.93651609274357 0.54877711411052 28.085 > 77 80 Si 0.64390246685183 0.93651609274357 0.54877711411052 28.085 > 77 81 K 0.32787164729500 0.37500000000000 0.40086018722638 39.098 > 81 82 K 0.82787164729500 0.37500000000000 0.40086018722638 39.098 > 81 83 K 0.32787164729500 0.87500000000000 0.40086018722638 39.098 > 81 84 K 0.82787164729500 0.87500000000000 0.40086018722638 39.098 > 81 85 K 0.07787164729500 0.37500000000000 0.09913981277362 39.098 > 85 86 K 0.57787164729500 0.37500000000000 0.09913981277362 39.098 > 85 87 K 0.07787164729500 0.87500000000000 0.09913981277362 39.098 > 85 88 K 0.57787164729500 0.87500000000000 0.09913981277362 39.098 > 85 89 K 0.17212835270500 0.12500000000000 0.59913981277362 39.098 > 89 90 K 0.67212835270500 0.12500000000000 0.59913981277362 39.098 > 89 91 K 0.17212835270500 0.62500000000000 0.59913981277362 39.098 > 89 92 K 0.67212835270500 0.62500000000000 0.59913981277362 39.098 > 89 93 K 0.42212835270500 0.12500000000000 0.90086018722638 39.098 > 93 94 K 0.92212835270500 0.12500000000000 0.90086018722638 39.098 > 93 95 K 0.42212835270500 0.62500000000000 0.90086018722638 39.098 > 93 96 K 0.92212835270500 0.62500000000000 0.90086018722638 39.098 > 93 97 K 0.32884709757185 0.47329013655831 0.69406159163523 39.098 > 97 98 K 0.82884709757185 0.47329013655831 0.69406159163523 39.098 > 97 99 K 0.32884709757185 0.97329013655831 0.69406159163523 39.098 > 97 100 K 0.82884709757185 0.97329013655831 0.69406159163523 39.098 > 97 101 K 0.07884709757185 0.27670986344169 0.80593840836477 39.098 > 101 102 K 0.57884709757185 0.27670986344169 0.80593840836477 39.098 > 101 103 K 0.07884709757185 0.77670986344169 0.80593840836477 39.098 > 101 104 K 0.57884709757185 0.77670986344169 0.80593840836477 39.098 > 101 105 K 0.17115290242815 0.22329013655831 0.30593840836477 39.098 > 105 106 K 0.67115290242815 0.22329013655831 0.30593840836477 39.098 > 105 107 K 0.17115290242815 0.72329013655831 0.30593840836477 39.098 > 105 108 K 0.67115290242815 0.72329013655831 0.30593840836477 39.098 > 105 109 K 0.42115290242815 0.02670986344169 0.19406159163523 39.098 > 109 110 K 0.92115290242815 0.02670986344169 0.19406159163523 39.098 > 109 111 K 0.42115290242815 0.52670986344169 0.19406159163523 39.098 > 109 112 K 0.92115290242815 0.52670986344169 0.19406159163523 39.098 > 109 113 K 0.17115290242815 0.02670986344169 0.30593840836477 39.098 > 113 114 K 0.67115290242815 0.02670986344169 0.30593840836477 39.098 > 113 115 K 0.17115290242815 0.52670986344169 0.30593840836477 39.098 > 113 116 K 0.67115290242815 0.52670986344169 0.30593840836477 39.098 > 113 117 K 0.42115290242815 0.22329013655831 0.19406159163523 39.098 > 117 118 K 0.92115290242815 0.22329013655831 0.19406159163523 39.098 > 117 119 K 0.42115290242815 0.72329013655831 0.19406159163523 39.098 > 117 120 K 0.92115290242815 0.72329013655831 0.19406159163523 39.098 > 117 121 K 0.32884709757185 0.27670986344169 0.69406159163523 39.098 > 121 122 K 0.82884709757185 0.27670986344169 0.69406159163523 39.098 > 121 123 K 0.32884709757185 0.77670986344169 0.69406159163523 39.098 > 121 124 K 0.82884709757185 0.77670986344169 0.69406159163523 39.098 > 121 125 K 0.07884709757185 0.47329013655831 0.80593840836477 39.098 > 125 126 K 0.57884709757185 0.47329013655831 0.80593840836477 39.098 > 125 127 K 0.07884709757185 0.97329013655831 0.80593840836477 39.098 > 125 128 K 0.57884709757185 0.97329013655831 0.80593840836477 39.098 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.5622716 0.0000000 0.0000000 0.0000000 7.6601926 0.0000000 0.0000000 0.0000000 6.1159485 -------------------------- Born effective charges -------------------------- 1 Li 0.4083508 -0.7952290 -0.0968425 -0.8581505 1.5487988 0.2180722 -0.0762092 0.1793607 -0.0073283 2 Li 0.4083508 0.7952290 0.0968425 0.8581505 1.5487988 0.2180722 0.0762092 0.1793607 -0.0073283 3 Li 0.4083508 0.7952290 -0.0968425 0.8581505 1.5487988 -0.2180722 -0.0762092 -0.1793607 -0.0073283 4 Li 0.4083508 -0.7952290 0.0968425 -0.8581505 1.5487988 -0.2180722 0.0762092 -0.1793607 -0.0073283 5 Si -0.9865737 0.0000000 0.0775060 0.0000000 -0.9120983 0.0000000 0.0752331 0.0000000 -1.5225770 6 Si -0.9865737 0.0000000 -0.0775060 0.0000000 -0.9120983 0.0000000 -0.0752331 0.0000000 -1.5225770 7 Si -0.9865737 0.0000000 0.0775060 0.0000000 -0.9120983 0.0000000 0.0752331 0.0000000 -1.5225770 8 Si -0.9865737 0.0000000 -0.0775060 0.0000000 -0.9120983 0.0000000 -0.0752331 0.0000000 -1.5225770 9 Si -0.8477684 -0.4165445 -0.1215236 -0.3518272 -1.3923235 -0.2691579 -0.1647309 -0.2631818 -0.7103647 10 Si -0.8477684 0.4165445 0.1215236 0.3518272 -1.3923235 -0.2691579 0.1647309 -0.2631818 -0.7103647 11 Si -0.8477684 0.4165445 -0.1215236 0.3518272 -1.3923235 0.2691579 -0.1647309 0.2631818 -0.7103647 12 Si -0.8477684 -0.4165445 0.1215236 -0.3518272 -1.3923235 0.2691579 0.1647309 0.2631818 -0.7103647 13 Si -1.5488202 0.0000000 0.3474183 0.0000000 -1.2259296 0.0000000 0.3089658 0.0000000 -0.9516259 14 Si -1.5488202 0.0000000 -0.3474183 0.0000000 -1.2259296 0.0000000 -0.3089658 0.0000000 -0.9516259 15 Si -1.5488202 0.0000000 0.3474183 0.0000000 -1.2259296 0.0000000 0.3089658 0.0000000 -0.9516259 16 Si -1.5488202 0.0000000 -0.3474183 0.0000000 -1.2259296 0.0000000 -0.3089658 0.0000000 -0.9516259 17 Si -0.8477684 -0.4165445 0.1215236 -0.3518272 -1.3923235 0.2691579 0.1647309 0.2631818 -0.7103647 18 Si -0.8477684 0.4165445 -0.1215236 0.3518272 -1.3923235 0.2691579 -0.1647309 0.2631818 -0.7103647 19 Si -0.8477684 0.4165445 0.1215236 0.3518272 -1.3923235 -0.2691579 0.1647309 -0.2631818 -0.7103647 20 Si -0.8477684 -0.4165445 -0.1215236 -0.3518272 -1.3923235 -0.2691579 -0.1647309 -0.2631818 -0.7103647 21 K 1.5504580 0.0000000 -0.0500450 0.0000000 1.3204239 0.0000000 0.0196147 0.0000000 1.0408926 22 K 1.5504580 0.0000000 0.0500450 0.0000000 1.3204239 0.0000000 -0.0196147 0.0000000 1.0408926 23 K 1.5504580 0.0000000 -0.0500450 0.0000000 1.3204239 0.0000000 0.0196147 0.0000000 1.0408926 24 K 1.5504580 0.0000000 0.0500450 0.0000000 1.3204239 0.0000000 -0.0196147 0.0000000 1.0408926 25 K 1.1360611 -0.0803171 -0.1713193 0.0159975 1.0267261 -0.2447773 -0.2252420 -0.1629027 1.4306840 26 K 1.1360611 0.0803171 0.1713193 -0.0159975 1.0267261 -0.2447773 0.2252420 -0.1629027 1.4306840 27 K 1.1360611 0.0803171 -0.1713193 -0.0159975 1.0267261 0.2447773 -0.2252420 0.1629027 1.4306840 28 K 1.1360611 -0.0803171 0.1713193 0.0159975 1.0267261 0.2447773 0.2252420 0.1629027 1.4306840 29 K 1.1360611 -0.0803171 -0.1713193 0.0159975 1.0267261 -0.2447773 -0.2252420 -0.1629027 1.4306840 30 K 1.1360611 0.0803171 0.1713193 -0.0159975 1.0267261 -0.2447773 0.2252420 -0.1629027 1.4306840 31 K 1.1360611 0.0803171 -0.1713193 -0.0159975 1.0267261 0.2447773 -0.2252420 0.1629027 1.4306840 32 K 1.1360611 -0.0803171 0.1713193 0.0159975 1.0267261 0.2447773 0.2252420 0.1629027 1.4306840 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (yxy) 0.00000000 (yxy) 0.00000000 (yyx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xy) 0.00000000 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:04:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:04:17]------------------------- 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: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.571019360000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.631603309999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.212850510000004 Atomic positions (fractional): 1 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 2 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 3 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 4 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 5 Si 0.36229078431984 0.25000000000000 0.90105280302299 28.085 6 Si 0.86229078431983 0.25000000000000 0.59894719697701 28.085 7 Si 0.63770921568017 0.75000000000000 0.09894719697701 28.085 8 Si 0.13770921568017 0.75000000000000 0.40105280302299 28.085 9 Si 0.71219506629635 0.12696781451286 0.45122288588948 28.085 10 Si 0.21219506629635 0.37303218548714 0.04877711411052 28.085 11 Si 0.28780493370365 0.62696781451286 0.54877711411052 28.085 12 Si 0.78780493370365 0.87303218548714 0.95122288588948 28.085 13 Si 0.01338380437329 0.75000000000000 0.58575085790532 28.085 14 Si 0.51338380437329 0.75000000000000 0.91424914209468 28.085 15 Si 0.98661619562671 0.25000000000000 0.41424914209468 28.085 16 Si 0.48661619562671 0.25000000000000 0.08575085790532 28.085 17 Si 0.21219506629635 0.12696781451286 0.04877711411052 28.085 18 Si 0.71219506629635 0.37303218548714 0.45122288588948 28.085 19 Si 0.78780493370365 0.62696781451286 0.95122288588948 28.085 20 Si 0.28780493370365 0.87303218548714 0.54877711411052 28.085 21 K 0.65574329459001 0.75000000000000 0.40086018722638 39.098 22 K 0.15574329459001 0.75000000000000 0.09913981277362 39.098 23 K 0.34425670540999 0.25000000000000 0.59913981277362 39.098 24 K 0.84425670540999 0.25000000000000 0.90086018722638 39.098 25 K 0.65769419514370 0.94658027311663 0.69406159163523 39.098 26 K 0.15769419514370 0.55341972688337 0.80593840836477 39.098 27 K 0.34230580485630 0.44658027311663 0.30593840836477 39.098 28 K 0.84230580485630 0.05341972688337 0.19406159163523 39.098 29 K 0.34230580485630 0.05341972688337 0.30593840836477 39.098 30 K 0.84230580485630 0.44658027311663 0.19406159163523 39.098 31 K 0.65769419514370 0.55341972688337 0.69406159163523 39.098 32 K 0.15769419514370 0.94658027311663 0.80593840836477 39.098 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.142038720000000 0.000000000000000 0.000000000000000 b 0.000000000000000 19.263206619999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.212850510000004 Atomic positions (fractional): 1 Li 0.25000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.75000000000000 0.00000000000000 0.00000000000000 6.941 > 1 3 Li 0.25000000000000 0.50000000000000 0.00000000000000 6.941 > 1 4 Li 0.75000000000000 0.50000000000000 0.00000000000000 6.941 > 1 5 Li 0.00000000000000 0.25000000000000 0.50000000000000 6.941 > 5 6 Li 0.50000000000000 0.25000000000000 0.50000000000000 6.941 > 5 7 Li 0.00000000000000 0.75000000000000 0.50000000000000 6.941 > 5 8 Li 0.50000000000000 0.75000000000000 0.50000000000000 6.941 > 5 9 Li 0.25000000000000 0.25000000000000 0.00000000000000 6.941 > 9 10 Li 0.75000000000000 0.25000000000000 0.00000000000000 6.941 > 9 11 Li 0.25000000000000 0.75000000000000 0.00000000000000 6.941 > 9 12 Li 0.75000000000000 0.75000000000000 0.00000000000000 6.941 > 9 13 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 13 14 Li 0.50000000000000 0.00000000000000 0.50000000000000 6.941 > 13 15 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 > 13 16 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 13 17 Si 0.18114539215992 0.12500000000000 0.90105280302299 28.085 > 17 18 Si 0.68114539215992 0.12500000000000 0.90105280302299 28.085 > 17 19 Si 0.18114539215992 0.62500000000000 0.90105280302299 28.085 > 17 20 Si 0.68114539215992 0.62500000000000 0.90105280302299 28.085 > 17 21 Si 0.43114539215992 0.12500000000000 0.59894719697701 28.085 > 21 22 Si 0.93114539215992 0.12500000000000 0.59894719697701 28.085 > 21 23 Si 0.43114539215992 0.62500000000000 0.59894719697701 28.085 > 21 24 Si 0.93114539215992 0.62500000000000 0.59894719697701 28.085 > 21 25 Si 0.31885460784008 0.37500000000000 0.09894719697701 28.085 > 25 26 Si 0.81885460784008 0.37500000000000 0.09894719697701 28.085 > 25 27 Si 0.31885460784008 0.87500000000000 0.09894719697701 28.085 > 25 28 Si 0.81885460784008 0.87500000000000 0.09894719697701 28.085 > 25 29 Si 0.06885460784008 0.37500000000000 0.40105280302299 28.085 > 29 30 Si 0.56885460784008 0.37500000000000 0.40105280302299 28.085 > 29 31 Si 0.06885460784008 0.87500000000000 0.40105280302299 28.085 > 29 32 Si 0.56885460784008 0.87500000000000 0.40105280302299 28.085 > 29 33 Si 0.35609753314817 0.06348390725643 0.45122288588948 28.085 > 33 34 Si 0.85609753314817 0.06348390725643 0.45122288588948 28.085 > 33 35 Si 0.35609753314817 0.56348390725643 0.45122288588948 28.085 > 33 36 Si 0.85609753314817 0.56348390725643 0.45122288588948 28.085 > 33 37 Si 0.10609753314817 0.18651609274357 0.04877711411052 28.085 > 37 38 Si 0.60609753314817 0.18651609274357 0.04877711411052 28.085 > 37 39 Si 0.10609753314817 0.68651609274357 0.04877711411052 28.085 > 37 40 Si 0.60609753314817 0.68651609274357 0.04877711411052 28.085 > 37 41 Si 0.14390246685183 0.31348390725643 0.54877711411052 28.085 > 41 42 Si 0.64390246685183 0.31348390725643 0.54877711411052 28.085 > 41 43 Si 0.14390246685183 0.81348390725643 0.54877711411052 28.085 > 41 44 Si 0.64390246685183 0.81348390725643 0.54877711411052 28.085 > 41 45 Si 0.39390246685183 0.43651609274357 0.95122288588948 28.085 > 45 46 Si 0.89390246685183 0.43651609274357 0.95122288588948 28.085 > 45 47 Si 0.39390246685183 0.93651609274357 0.95122288588948 28.085 > 45 48 Si 0.89390246685183 0.93651609274357 0.95122288588948 28.085 > 45 49 Si 0.00669190218665 0.37500000000000 0.58575085790532 28.085 > 49 50 Si 0.50669190218665 0.37500000000000 0.58575085790532 28.085 > 49 51 Si 0.00669190218665 0.87500000000000 0.58575085790532 28.085 > 49 52 Si 0.50669190218665 0.87500000000000 0.58575085790532 28.085 > 49 53 Si 0.25669190218665 0.37500000000000 0.91424914209468 28.085 > 53 54 Si 0.75669190218665 0.37500000000000 0.91424914209468 28.085 > 53 55 Si 0.25669190218665 0.87500000000000 0.91424914209468 28.085 > 53 56 Si 0.75669190218665 0.87500000000000 0.91424914209468 28.085 > 53 57 Si 0.49330809781335 0.12500000000000 0.41424914209468 28.085 > 57 58 Si 0.99330809781335 0.12500000000000 0.41424914209468 28.085 > 57 59 Si 0.49330809781335 0.62500000000000 0.41424914209468 28.085 > 57 60 Si 0.99330809781335 0.62500000000000 0.41424914209468 28.085 > 57 61 Si 0.24330809781335 0.12500000000000 0.08575085790532 28.085 > 61 62 Si 0.74330809781335 0.12500000000000 0.08575085790532 28.085 > 61 63 Si 0.24330809781335 0.62500000000000 0.08575085790532 28.085 > 61 64 Si 0.74330809781335 0.62500000000000 0.08575085790532 28.085 > 61 65 Si 0.10609753314817 0.06348390725643 0.04877711411052 28.085 > 65 66 Si 0.60609753314817 0.06348390725643 0.04877711411052 28.085 > 65 67 Si 0.10609753314817 0.56348390725643 0.04877711411052 28.085 > 65 68 Si 0.60609753314817 0.56348390725643 0.04877711411052 28.085 > 65 69 Si 0.35609753314817 0.18651609274357 0.45122288588948 28.085 > 69 70 Si 0.85609753314817 0.18651609274357 0.45122288588948 28.085 > 69 71 Si 0.35609753314817 0.68651609274357 0.45122288588948 28.085 > 69 72 Si 0.85609753314817 0.68651609274357 0.45122288588948 28.085 > 69 73 Si 0.39390246685183 0.31348390725643 0.95122288588948 28.085 > 73 74 Si 0.89390246685183 0.31348390725643 0.95122288588948 28.085 > 73 75 Si 0.39390246685183 0.81348390725643 0.95122288588948 28.085 > 73 76 Si 0.89390246685183 0.81348390725643 0.95122288588948 28.085 > 73 77 Si 0.14390246685183 0.43651609274357 0.54877711411052 28.085 > 77 78 Si 0.64390246685183 0.43651609274357 0.54877711411052 28.085 > 77 79 Si 0.14390246685183 0.93651609274357 0.54877711411052 28.085 > 77 80 Si 0.64390246685183 0.93651609274357 0.54877711411052 28.085 > 77 81 K 0.32787164729500 0.37500000000000 0.40086018722638 39.098 > 81 82 K 0.82787164729500 0.37500000000000 0.40086018722638 39.098 > 81 83 K 0.32787164729500 0.87500000000000 0.40086018722638 39.098 > 81 84 K 0.82787164729500 0.87500000000000 0.40086018722638 39.098 > 81 85 K 0.07787164729500 0.37500000000000 0.09913981277362 39.098 > 85 86 K 0.57787164729500 0.37500000000000 0.09913981277362 39.098 > 85 87 K 0.07787164729500 0.87500000000000 0.09913981277362 39.098 > 85 88 K 0.57787164729500 0.87500000000000 0.09913981277362 39.098 > 85 89 K 0.17212835270500 0.12500000000000 0.59913981277362 39.098 > 89 90 K 0.67212835270500 0.12500000000000 0.59913981277362 39.098 > 89 91 K 0.17212835270500 0.62500000000000 0.59913981277362 39.098 > 89 92 K 0.67212835270500 0.62500000000000 0.59913981277362 39.098 > 89 93 K 0.42212835270500 0.12500000000000 0.90086018722638 39.098 > 93 94 K 0.92212835270500 0.12500000000000 0.90086018722638 39.098 > 93 95 K 0.42212835270500 0.62500000000000 0.90086018722638 39.098 > 93 96 K 0.92212835270500 0.62500000000000 0.90086018722638 39.098 > 93 97 K 0.32884709757185 0.47329013655831 0.69406159163523 39.098 > 97 98 K 0.82884709757185 0.47329013655831 0.69406159163523 39.098 > 97 99 K 0.32884709757185 0.97329013655831 0.69406159163523 39.098 > 97 100 K 0.82884709757185 0.97329013655831 0.69406159163523 39.098 > 97 101 K 0.07884709757185 0.27670986344169 0.80593840836477 39.098 > 101 102 K 0.57884709757185 0.27670986344169 0.80593840836477 39.098 > 101 103 K 0.07884709757185 0.77670986344169 0.80593840836477 39.098 > 101 104 K 0.57884709757185 0.77670986344169 0.80593840836477 39.098 > 101 105 K 0.17115290242815 0.22329013655831 0.30593840836477 39.098 > 105 106 K 0.67115290242815 0.22329013655831 0.30593840836477 39.098 > 105 107 K 0.17115290242815 0.72329013655831 0.30593840836477 39.098 > 105 108 K 0.67115290242815 0.72329013655831 0.30593840836477 39.098 > 105 109 K 0.42115290242815 0.02670986344169 0.19406159163523 39.098 > 109 110 K 0.92115290242815 0.02670986344169 0.19406159163523 39.098 > 109 111 K 0.42115290242815 0.52670986344169 0.19406159163523 39.098 > 109 112 K 0.92115290242815 0.52670986344169 0.19406159163523 39.098 > 109 113 K 0.17115290242815 0.02670986344169 0.30593840836477 39.098 > 113 114 K 0.67115290242815 0.02670986344169 0.30593840836477 39.098 > 113 115 K 0.17115290242815 0.52670986344169 0.30593840836477 39.098 > 113 116 K 0.67115290242815 0.52670986344169 0.30593840836477 39.098 > 113 117 K 0.42115290242815 0.22329013655831 0.19406159163523 39.098 > 117 118 K 0.92115290242815 0.22329013655831 0.19406159163523 39.098 > 117 119 K 0.42115290242815 0.72329013655831 0.19406159163523 39.098 > 117 120 K 0.92115290242815 0.72329013655831 0.19406159163523 39.098 > 117 121 K 0.32884709757185 0.27670986344169 0.69406159163523 39.098 > 121 122 K 0.82884709757185 0.27670986344169 0.69406159163523 39.098 > 121 123 K 0.32884709757185 0.77670986344169 0.69406159163523 39.098 > 121 124 K 0.82884709757185 0.77670986344169 0.69406159163523 39.098 > 121 125 K 0.07884709757185 0.47329013655831 0.80593840836477 39.098 > 125 126 K 0.57884709757185 0.47329013655831 0.80593840836477 39.098 > 125 127 K 0.07884709757185 0.97329013655831 0.80593840836477 39.098 > 125 128 K 0.57884709757185 0.97329013655831 0.80593840836477 39.098 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.5622716 0.0000000 0.0000000 0.0000000 7.6601926 0.0000000 0.0000000 0.0000000 6.1159485 -------------------------- Born effective charges -------------------------- 1 Li 0.4083508 -0.7952290 -0.0968425 -0.8581505 1.5487988 0.2180722 -0.0762092 0.1793607 -0.0073283 2 Li 0.4083508 0.7952290 0.0968425 0.8581505 1.5487988 0.2180722 0.0762092 0.1793607 -0.0073283 3 Li 0.4083508 0.7952290 -0.0968425 0.8581505 1.5487988 -0.2180722 -0.0762092 -0.1793607 -0.0073283 4 Li 0.4083508 -0.7952290 0.0968425 -0.8581505 1.5487988 -0.2180722 0.0762092 -0.1793607 -0.0073283 5 Si -0.9865737 0.0000000 0.0775060 0.0000000 -0.9120983 0.0000000 0.0752331 0.0000000 -1.5225770 6 Si -0.9865737 0.0000000 -0.0775060 0.0000000 -0.9120983 0.0000000 -0.0752331 0.0000000 -1.5225770 7 Si -0.9865737 0.0000000 0.0775060 0.0000000 -0.9120983 0.0000000 0.0752331 0.0000000 -1.5225770 8 Si -0.9865737 0.0000000 -0.0775060 0.0000000 -0.9120983 0.0000000 -0.0752331 0.0000000 -1.5225770 9 Si -0.8477684 -0.4165445 -0.1215236 -0.3518272 -1.3923235 -0.2691579 -0.1647309 -0.2631818 -0.7103647 10 Si -0.8477684 0.4165445 0.1215236 0.3518272 -1.3923235 -0.2691579 0.1647309 -0.2631818 -0.7103647 11 Si -0.8477684 0.4165445 -0.1215236 0.3518272 -1.3923235 0.2691579 -0.1647309 0.2631818 -0.7103647 12 Si -0.8477684 -0.4165445 0.1215236 -0.3518272 -1.3923235 0.2691579 0.1647309 0.2631818 -0.7103647 13 Si -1.5488202 0.0000000 0.3474183 0.0000000 -1.2259296 0.0000000 0.3089658 0.0000000 -0.9516259 14 Si -1.5488202 0.0000000 -0.3474183 0.0000000 -1.2259296 0.0000000 -0.3089658 0.0000000 -0.9516259 15 Si -1.5488202 0.0000000 0.3474183 0.0000000 -1.2259296 0.0000000 0.3089658 0.0000000 -0.9516259 16 Si -1.5488202 0.0000000 -0.3474183 0.0000000 -1.2259296 0.0000000 -0.3089658 0.0000000 -0.9516259 17 Si -0.8477684 -0.4165445 0.1215236 -0.3518272 -1.3923235 0.2691579 0.1647309 0.2631818 -0.7103647 18 Si -0.8477684 0.4165445 -0.1215236 0.3518272 -1.3923235 0.2691579 -0.1647309 0.2631818 -0.7103647 19 Si -0.8477684 0.4165445 0.1215236 0.3518272 -1.3923235 -0.2691579 0.1647309 -0.2631818 -0.7103647 20 Si -0.8477684 -0.4165445 -0.1215236 -0.3518272 -1.3923235 -0.2691579 -0.1647309 -0.2631818 -0.7103647 21 K 1.5504580 0.0000000 -0.0500450 0.0000000 1.3204239 0.0000000 0.0196147 0.0000000 1.0408926 22 K 1.5504580 0.0000000 0.0500450 0.0000000 1.3204239 0.0000000 -0.0196147 0.0000000 1.0408926 23 K 1.5504580 0.0000000 -0.0500450 0.0000000 1.3204239 0.0000000 0.0196147 0.0000000 1.0408926 24 K 1.5504580 0.0000000 0.0500450 0.0000000 1.3204239 0.0000000 -0.0196147 0.0000000 1.0408926 25 K 1.1360611 -0.0803171 -0.1713193 0.0159975 1.0267261 -0.2447773 -0.2252420 -0.1629027 1.4306840 26 K 1.1360611 0.0803171 0.1713193 -0.0159975 1.0267261 -0.2447773 0.2252420 -0.1629027 1.4306840 27 K 1.1360611 0.0803171 -0.1713193 -0.0159975 1.0267261 0.2447773 -0.2252420 0.1629027 1.4306840 28 K 1.1360611 -0.0803171 0.1713193 0.0159975 1.0267261 0.2447773 0.2252420 0.1629027 1.4306840 29 K 1.1360611 -0.0803171 -0.1713193 0.0159975 1.0267261 -0.2447773 -0.2252420 -0.1629027 1.4306840 30 K 1.1360611 0.0803171 0.1713193 -0.0159975 1.0267261 -0.2447773 0.2252420 -0.1629027 1.4306840 31 K 1.1360611 0.0803171 -0.1713193 -0.0159975 1.0267261 0.2447773 -0.2252420 0.1629027 1.4306840 32 K 1.1360611 -0.0803171 0.1713193 0.0159975 1.0267261 0.2447773 0.2252420 0.1629027 1.4306840 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yxy) 0.00000000 (yxy) 0.00000000 (yyx) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 5 4 ] 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: 0.43, Number of G-points: 301, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.896 ( 0.000 0.000 0.000) 0.000 1.490 ( 0.000 0.000 0.000) 0.000 1.638 ( 0.000 0.000 0.000) 0.000 1.719 ( 0.000 0.000 0.000) 0.000 1.728 ( 0.000 0.000 0.000) 0.000 1.784 ( 0.000 0.000 0.000) 0.000 1.864 ( 0.000 0.000 0.000) 0.000 1.982 ( 0.000 0.000 0.000) 0.000 2.069 ( 0.000 0.000 0.000) 0.000 2.094 ( 0.000 0.000 0.000) 0.000 2.341 ( 0.000 0.000 0.000) 0.000 2.395 ( 0.000 0.000 0.000) 0.000 2.401 ( 0.000 0.000 0.000) 0.000 2.432 ( 0.000 0.000 0.000) 0.000 2.437 ( 0.000 0.000 0.000) 0.000 2.543 ( 0.000 0.000 0.000) 0.000 2.576 ( 0.000 0.000 0.000) 0.000 2.621 ( 0.000 0.000 0.000) 0.000 2.640 ( 0.000 0.000 0.000) 0.000 2.646 ( 0.000 0.000 0.000) 0.000 2.741 ( 0.000 0.000 0.000) 0.000 2.799 ( 0.000 0.000 0.000) 0.000 2.816 ( 0.000 0.000 0.000) 0.000 2.836 ( 0.000 0.000 0.000) 0.000 2.871 ( 0.000 0.000 0.000) 0.000 2.971 ( 0.000 0.000 0.000) 0.000 2.976 ( 0.000 0.000 0.000) 0.000 3.030 ( 0.000 0.000 0.000) 0.000 3.040 ( 0.000 0.000 0.000) 0.000 3.065 ( 0.000 0.000 0.000) 0.000 3.096 ( 0.000 0.000 0.000) 0.000 3.192 ( 0.000 0.000 0.000) 0.000 3.254 ( 0.000 0.000 0.000) 0.000 3.275 ( 0.000 0.000 0.000) 0.000 3.346 ( 0.000 0.000 0.000) 0.000 3.458 ( 0.000 0.000 0.000) 0.000 3.462 ( 0.000 0.000 0.000) 0.000 3.582 ( 0.000 0.000 0.000) 0.000 3.643 ( 0.000 0.000 0.000) 0.000 3.733 ( 0.000 0.000 0.000) 0.000 3.741 ( 0.000 0.000 0.000) 0.000 3.750 ( 0.000 0.000 0.000) 0.000 3.767 ( 0.000 0.000 0.000) 0.000 3.901 ( 0.000 0.000 0.000) 0.000 3.918 ( 0.000 0.000 0.000) 0.000 3.962 ( 0.000 0.000 0.000) 0.000 4.040 ( 0.000 0.000 0.000) 0.000 4.078 ( 0.000 0.000 0.000) 0.000 4.090 ( 0.000 0.000 0.000) 0.000 4.130 ( 0.000 0.000 0.000) 0.000 4.140 ( 0.000 0.000 0.000) 0.000 4.267 ( 0.000 0.000 0.000) 0.000 4.516 ( 0.000 0.000 0.000) 0.000 4.542 ( 0.000 0.000 0.000) 0.000 4.611 ( 0.000 0.000 0.000) 0.000 4.718 ( 0.000 0.000 0.000) 0.000 4.747 ( 0.000 0.000 0.000) 0.000 5.044 ( 0.000 0.000 0.000) 0.000 5.099 ( 0.000 0.000 0.000) 0.000 5.377 ( 0.000 0.000 0.000) 0.000 5.416 ( 0.000 0.000 0.000) 0.000 7.437 ( 0.000 0.000 0.000) 0.000 7.498 ( 0.000 0.000 0.000) 0.000 7.629 ( 0.000 0.000 0.000) 0.000 7.653 ( 0.000 0.000 0.000) 0.000 8.563 ( 0.000 0.000 0.000) 0.000 8.575 ( 0.000 0.000 0.000) 0.000 8.941 ( 0.000 0.000 0.000) 0.000 8.943 ( 0.000 0.000 0.000) 0.000 9.460 ( 0.000 0.000 0.000) 0.000 9.499 ( 0.000 0.000 0.000) 0.000 9.791 ( 0.000 0.000 0.000) 0.000 9.825 ( 0.000 0.000 0.000) 0.000 10.187 ( 0.000 0.000 0.000) 0.000 10.211 ( 0.000 0.000 0.000) 0.000 10.420 ( 0.000 0.000 0.000) 0.000 10.434 ( 0.000 0.000 0.000) 0.000 10.491 ( 0.000 0.000 0.000) 0.000 10.502 ( 0.000 0.000 0.000) 0.000 10.597 ( 0.000 0.000 0.000) 0.000 10.600 ( 0.000 0.000 0.000) 0.000 10.815 ( 0.000 0.000 0.000) 0.000 10.881 ( 0.000 0.000 0.000) 0.000 11.165 ( 0.000 0.000 0.000) 0.000 11.169 ( 0.000 0.000 0.000) 0.000 13.883 ( 0.000 0.000 0.000) 0.000 13.890 ( 0.000 0.000 0.000) 0.000 13.910 ( 0.000 0.000 0.000) 0.000 13.926 ( 0.000 0.000 0.000) 0.000 14.193 ( 0.000 0.000 0.000) 0.000 14.208 ( 0.000 0.000 0.000) 0.000 14.531 ( 0.000 0.000 0.000) 0.000 14.546 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.318 ( 16.137 0.000 0.000) 16.137 0.390 ( 20.471 0.000 0.000) 20.471 0.867 ( 44.632 0.000 0.000) 44.632 0.936 ( 3.544 0.000 0.000) 3.544 1.576 ( -7.968 0.000 0.000) 7.968 1.604 ( -3.366 0.000 0.000) 3.366 1.614 ( 12.006 0.000 0.000) 12.006 1.773 ( 4.136 0.000 0.000) 4.136 1.869 ( -0.159 0.000 0.000) 0.159 1.926 ( 7.914 0.000 0.000) 7.914 2.054 ( 6.899 0.000 0.000) 6.899 2.091 ( 2.335 0.000 0.000) 2.335 2.096 ( 0.984 0.000 0.000) 0.984 2.300 ( -3.313 0.000 0.000) 3.313 2.352 ( -7.269 0.000 0.000) 7.269 2.383 ( -1.603 0.000 0.000) 1.603 2.391 ( -0.897 0.000 0.000) 0.897 2.496 ( 4.813 0.000 0.000) 4.813 2.540 ( -0.012 0.000 0.000) 0.012 2.591 ( -1.412 0.000 0.000) 1.412 2.633 ( 5.134 0.000 0.000) 5.134 2.646 ( 0.452 0.000 0.000) 0.452 2.717 ( -1.683 0.000 0.000) 1.683 2.730 ( 5.215 0.000 0.000) 5.215 2.745 ( -5.847 0.000 0.000) 5.847 2.764 ( -3.067 0.000 0.000) 3.067 2.916 ( -2.840 0.000 0.000) 2.840 2.941 ( -0.994 0.000 0.000) 0.994 2.952 ( -2.317 0.000 0.000) 2.317 2.985 ( 4.477 0.000 0.000) 4.477 2.986 ( 1.087 0.000 0.000) 1.087 3.094 ( -0.308 0.000 0.000) 0.308 3.101 ( 6.240 0.000 0.000) 6.240 3.201 ( 6.799 0.000 0.000) 6.799 3.223 ( 2.334 0.000 0.000) 2.334 3.246 ( -0.783 0.000 0.000) 0.783 3.272 ( -0.453 0.000 0.000) 0.453 3.323 ( -10.945 0.000 0.000) 10.945 3.348 ( 0.736 0.000 0.000) 0.736 3.560 ( 0.163 0.000 0.000) 0.163 3.567 ( -1.803 0.000 0.000) 1.803 3.601 ( -3.855 0.000 0.000) 3.855 3.722 ( -0.998 0.000 0.000) 0.998 3.731 ( -1.330 0.000 0.000) 1.330 3.774 ( 0.230 0.000 0.000) 0.230 3.791 ( -7.470 0.000 0.000) 7.470 3.943 ( -1.523 0.000 0.000) 1.523 3.945 ( -2.228 0.000 0.000) 2.228 3.956 ( 0.258 0.000 0.000) 0.258 4.084 ( 4.391 0.000 0.000) 4.391 4.128 ( 0.073 0.000 0.000) 0.073 4.136 ( 4.017 0.000 0.000) 4.017 4.140 ( -0.729 0.000 0.000) 0.729 4.260 ( -0.200 0.000 0.000) 0.200 4.493 ( -2.181 0.000 0.000) 2.181 4.538 ( -0.592 0.000 0.000) 0.592 4.595 ( 1.122 0.000 0.000) 1.122 4.614 ( 0.195 0.000 0.000) 0.195 4.699 ( -1.792 0.000 0.000) 1.792 4.717 ( -2.949 0.000 0.000) 2.949 5.045 ( 0.122 0.000 0.000) 0.122 5.092 ( -0.746 0.000 0.000) 0.746 5.394 ( -0.079 0.000 0.000) 0.079 5.414 ( -0.214 0.000 0.000) 0.214 7.445 ( -0.040 0.000 0.000) 0.040 7.492 ( -0.573 0.000 0.000) 0.573 7.622 ( -0.704 0.000 0.000) 0.704 7.642 ( -1.080 0.000 0.000) 1.080 8.562 ( -0.042 0.000 0.000) 0.042 8.574 ( -0.174 0.000 0.000) 0.174 8.948 ( 0.509 0.000 0.000) 0.509 8.950 ( 0.807 0.000 0.000) 0.807 9.477 ( 1.667 0.000 0.000) 1.667 9.512 ( 1.280 0.000 0.000) 1.280 9.788 ( -0.283 0.000 0.000) 0.283 9.820 ( -0.624 0.000 0.000) 0.624 10.190 ( 0.285 0.000 0.000) 0.285 10.212 ( 0.143 0.000 0.000) 0.143 10.419 ( -0.105 0.000 0.000) 0.105 10.430 ( -0.379 0.000 0.000) 0.379 10.487 ( -0.339 0.000 0.000) 0.339 10.504 ( -0.522 0.000 0.000) 0.522 10.595 ( -0.169 0.000 0.000) 0.169 10.596 ( -0.365 0.000 0.000) 0.365 10.819 ( 0.433 0.000 0.000) 0.433 10.954 ( -1.472 0.000 0.000) 1.472 11.166 ( 0.076 0.000 0.000) 0.076 11.173 ( 0.280 0.000 0.000) 0.280 13.886 ( 0.232 0.000 0.000) 0.232 13.892 ( 0.180 0.000 0.000) 0.180 13.909 ( -0.108 0.000 0.000) 0.108 13.961 ( -1.000 0.000 0.000) 1.000 14.196 ( 0.185 0.000 0.000) 0.185 14.207 ( -0.117 0.000 0.000) 0.117 14.542 ( 1.017 0.000 0.000) 1.017 14.614 ( -0.015 0.000 0.000) 0.015 ======================= Grid point 2 (3/36) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.596 ( 13.040 0.000 0.000) 13.040 0.779 ( 20.860 0.000 0.000) 20.860 0.986 ( 0.520 0.000 0.000) 0.520 1.466 ( -3.081 0.000 0.000) 3.081 1.529 ( -3.833 0.000 0.000) 3.833 1.643 ( 33.357 0.000 0.000) 33.357 1.815 ( -4.236 0.000 0.000) 4.236 1.865 ( 5.360 0.000 0.000) 5.360 1.876 ( 13.715 0.000 0.000) 13.715 2.033 ( 2.785 0.000 0.000) 2.785 2.134 ( 2.357 0.000 0.000) 2.357 2.164 ( 5.648 0.000 0.000) 5.648 2.196 ( 6.891 0.000 0.000) 6.891 2.218 ( -4.105 0.000 0.000) 4.105 2.264 ( -0.434 0.000 0.000) 0.434 2.321 ( -4.793 0.000 0.000) 4.793 2.382 ( 0.409 0.000 0.000) 0.409 2.536 ( -2.321 0.000 0.000) 2.321 2.562 ( 2.883 0.000 0.000) 2.883 2.567 ( -1.119 0.000 0.000) 1.119 2.637 ( -5.061 0.000 0.000) 5.061 2.706 ( 6.635 0.000 0.000) 6.635 2.709 ( 1.108 0.000 0.000) 1.108 2.721 ( -0.512 0.000 0.000) 0.512 2.726 ( 2.304 0.000 0.000) 2.304 2.802 ( 2.533 0.000 0.000) 2.533 2.857 ( -2.479 0.000 0.000) 2.479 2.910 ( -1.432 0.000 0.000) 1.432 2.935 ( -0.440 0.000 0.000) 0.440 2.996 ( -0.269 0.000 0.000) 0.269 3.076 ( -1.785 0.000 0.000) 1.785 3.098 ( 5.328 0.000 0.000) 5.328 3.102 ( -9.833 0.000 0.000) 9.833 3.221 ( -1.972 0.000 0.000) 1.972 3.223 ( -5.131 0.000 0.000) 5.131 3.234 ( 7.143 0.000 0.000) 7.143 3.248 ( -2.308 0.000 0.000) 2.308 3.284 ( 3.761 0.000 0.000) 3.761 3.392 ( 0.898 0.000 0.000) 0.898 3.524 ( -1.209 0.000 0.000) 1.209 3.536 ( -1.934 0.000 0.000) 1.934 3.554 ( 0.270 0.000 0.000) 0.270 3.635 ( -5.281 0.000 0.000) 5.281 3.720 ( 0.394 0.000 0.000) 0.394 3.729 ( -0.181 0.000 0.000) 0.181 3.756 ( -2.643 0.000 0.000) 2.643 3.865 ( -5.607 0.000 0.000) 5.607 3.910 ( -2.209 0.000 0.000) 2.209 3.934 ( -1.610 0.000 0.000) 1.610 4.093 ( -4.167 0.000 0.000) 4.167 4.155 ( 2.934 0.000 0.000) 2.934 4.181 ( 5.036 0.000 0.000) 5.036 4.214 ( 3.720 0.000 0.000) 3.720 4.268 ( 0.792 0.000 0.000) 0.792 4.445 ( -2.482 0.000 0.000) 2.482 4.512 ( -2.423 0.000 0.000) 2.423 4.612 ( -0.556 0.000 0.000) 0.556 4.619 ( 1.279 0.000 0.000) 1.279 4.647 ( -3.980 0.000 0.000) 3.980 4.664 ( -1.605 0.000 0.000) 1.605 5.048 ( 0.116 0.000 0.000) 0.116 5.074 ( -1.009 0.000 0.000) 1.009 5.393 ( 0.006 0.000 0.000) 0.006 5.409 ( -0.350 0.000 0.000) 0.350 7.445 ( 0.108 0.000 0.000) 0.108 7.478 ( -0.868 0.000 0.000) 0.868 7.606 ( -0.858 0.000 0.000) 0.858 7.617 ( -1.315 0.000 0.000) 1.315 8.562 ( 0.013 0.000 0.000) 0.013 8.570 ( -0.217 0.000 0.000) 0.217 8.961 ( 0.775 0.000 0.000) 0.775 8.967 ( 0.852 0.000 0.000) 0.852 9.515 ( 2.126 0.000 0.000) 2.126 9.540 ( 1.411 0.000 0.000) 1.411 9.783 ( -0.256 0.000 0.000) 0.256 9.805 ( -0.902 0.000 0.000) 0.902 10.198 ( 0.471 0.000 0.000) 0.471 10.215 ( 0.066 0.000 0.000) 0.066 10.417 ( -0.162 0.000 0.000) 0.162 10.422 ( -0.435 0.000 0.000) 0.435 10.480 ( -0.380 0.000 0.000) 0.380 10.491 ( -0.720 0.000 0.000) 0.720 10.589 ( -0.382 0.000 0.000) 0.382 10.591 ( -0.283 0.000 0.000) 0.283 10.831 ( 0.843 0.000 0.000) 0.843 10.920 ( -2.043 0.000 0.000) 2.043 11.168 ( 0.187 0.000 0.000) 0.187 11.177 ( 0.121 0.000 0.000) 0.121 13.891 ( 0.314 0.000 0.000) 0.314 13.896 ( 0.189 0.000 0.000) 0.189 13.907 ( -0.071 0.000 0.000) 0.071 13.938 ( -1.238 0.000 0.000) 1.238 14.199 ( 0.160 0.000 0.000) 0.160 14.204 ( -0.122 0.000 0.000) 0.122 14.566 ( 1.378 0.000 0.000) 1.378 14.612 ( -0.177 0.000 0.000) 0.177 ======================= Grid point 3 (4/36) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.803 ( 8.974 0.000 0.000) 8.974 0.938 ( -5.247 0.000 0.000) 5.247 1.174 ( 20.697 0.000 0.000) 20.697 1.453 ( 0.814 0.000 0.000) 0.814 1.476 ( -1.748 0.000 0.000) 1.748 1.540 ( -17.334 0.000 0.000) 17.334 1.965 ( 4.936 0.000 0.000) 4.936 2.036 ( -2.108 0.000 0.000) 2.108 2.054 ( 4.411 0.000 0.000) 4.411 2.079 ( 2.462 0.000 0.000) 2.462 2.170 ( 1.809 0.000 0.000) 1.809 2.225 ( -4.277 0.000 0.000) 4.277 2.259 ( 4.062 0.000 0.000) 4.062 2.291 ( 1.743 0.000 0.000) 1.743 2.295 ( 7.473 0.000 0.000) 7.473 2.391 ( 15.314 0.000 0.000) 15.314 2.424 ( 4.678 0.000 0.000) 4.678 2.436 ( -7.033 0.000 0.000) 7.033 2.571 ( -0.336 0.000 0.000) 0.336 2.583 ( 6.536 0.000 0.000) 6.536 2.669 ( 7.161 0.000 0.000) 7.161 2.681 ( -5.957 0.000 0.000) 5.957 2.736 ( 1.100 0.000 0.000) 1.100 2.738 ( 1.075 0.000 0.000) 1.075 2.781 ( -3.822 0.000 0.000) 3.822 2.823 ( -1.711 0.000 0.000) 1.711 2.861 ( 8.512 0.000 0.000) 8.512 2.878 ( -4.355 0.000 0.000) 4.355 2.913 ( 1.568 0.000 0.000) 1.568 2.972 ( -1.949 0.000 0.000) 1.949 2.976 ( -18.272 0.000 0.000) 18.272 3.015 ( -5.054 0.000 0.000) 5.054 3.066 ( 4.667 0.000 0.000) 4.667 3.149 ( -2.261 0.000 0.000) 2.261 3.183 ( -1.286 0.000 0.000) 1.286 3.195 ( -2.443 0.000 0.000) 2.443 3.312 ( 2.030 0.000 0.000) 2.030 3.347 ( -2.360 0.000 0.000) 2.360 3.407 ( 7.764 0.000 0.000) 7.764 3.519 ( -2.814 0.000 0.000) 2.814 3.552 ( 3.646 0.000 0.000) 3.646 3.585 ( 2.451 0.000 0.000) 2.451 3.606 ( 0.660 0.000 0.000) 0.660 3.658 ( -6.770 0.000 0.000) 6.770 3.740 ( 2.488 0.000 0.000) 2.488 3.743 ( 1.833 0.000 0.000) 1.833 3.785 ( -2.736 0.000 0.000) 2.736 3.837 ( -5.814 0.000 0.000) 5.814 3.938 ( 2.448 0.000 0.000) 2.448 4.006 ( -4.336 0.000 0.000) 4.336 4.221 ( 3.442 0.000 0.000) 3.442 4.249 ( 1.569 0.000 0.000) 1.569 4.262 ( 1.267 0.000 0.000) 1.267 4.278 ( -0.072 0.000 0.000) 0.072 4.417 ( 0.064 0.000 0.000) 0.064 4.453 ( -3.221 0.000 0.000) 3.221 4.590 ( -1.447 0.000 0.000) 1.447 4.594 ( -1.158 0.000 0.000) 1.158 4.637 ( 0.586 0.000 0.000) 0.586 4.645 ( -0.465 0.000 0.000) 0.465 5.050 ( 0.210 0.000 0.000) 0.210 5.058 ( -0.634 0.000 0.000) 0.634 5.395 ( 0.245 0.000 0.000) 0.245 5.401 ( -0.394 0.000 0.000) 0.394 7.450 ( 0.444 0.000 0.000) 0.444 7.462 ( -0.780 0.000 0.000) 0.780 7.594 ( -0.293 0.000 0.000) 0.293 7.598 ( -0.656 0.000 0.000) 0.656 8.563 ( 0.112 0.000 0.000) 0.112 8.566 ( -0.182 0.000 0.000) 0.182 8.974 ( 0.525 0.000 0.000) 0.525 8.977 ( 0.196 0.000 0.000) 0.196 9.548 ( 1.221 0.000 0.000) 1.221 9.557 ( 0.307 0.000 0.000) 0.307 9.781 ( 0.158 0.000 0.000) 0.158 9.789 ( -0.683 0.000 0.000) 0.683 10.207 ( 0.455 0.000 0.000) 0.455 10.213 ( -0.216 0.000 0.000) 0.216 10.414 ( -0.056 0.000 0.000) 0.056 10.415 ( -0.207 0.000 0.000) 0.207 10.475 ( -0.032 0.000 0.000) 0.032 10.479 ( -0.467 0.000 0.000) 0.467 10.584 ( -0.072 0.000 0.000) 0.072 10.586 ( -0.223 0.000 0.000) 0.223 10.852 ( 1.341 0.000 0.000) 1.341 10.882 ( -1.853 0.000 0.000) 1.853 11.173 ( 0.248 0.000 0.000) 0.248 11.177 ( -0.145 0.000 0.000) 0.145 13.896 ( 0.203 0.000 0.000) 0.203 13.898 ( 0.017 0.000 0.000) 0.017 13.908 ( 0.262 0.000 0.000) 0.262 13.918 ( -0.824 0.000 0.000) 0.824 14.201 ( 0.078 0.000 0.000) 0.078 14.202 ( -0.072 0.000 0.000) 0.072 14.590 ( 1.093 0.000 0.000) 1.093 14.605 ( -0.573 0.000 0.000) 0.573 ======================= Grid point 7 (5/36) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.346 ( 0.000 17.583 0.000) 17.583 0.444 ( 0.000 21.693 0.000) 21.693 0.875 ( 0.000 39.701 0.000) 39.701 1.044 ( 0.000 10.037 0.000) 10.037 1.494 ( 0.000 0.622 0.000) 0.622 1.632 ( 0.000 -12.012 0.000) 12.012 1.657 ( 0.000 1.727 0.000) 1.727 1.712 ( 0.000 -13.316 0.000) 13.316 1.744 ( 0.000 2.284 0.000) 2.284 1.905 ( 0.000 -1.003 0.000) 1.003 2.004 ( 0.000 0.594 0.000) 0.594 2.077 ( 0.000 1.301 0.000) 1.301 2.329 ( 0.000 0.558 0.000) 0.558 2.383 ( 0.000 0.309 0.000) 0.309 2.398 ( 0.000 -3.749 0.000) 3.749 2.404 ( 0.000 -2.172 0.000) 2.172 2.444 ( 0.000 3.680 0.000) 3.680 2.464 ( 0.000 -6.308 0.000) 6.308 2.519 ( 0.000 0.480 0.000) 0.480 2.559 ( 0.000 7.896 0.000) 7.896 2.634 ( 0.000 -0.437 0.000) 0.437 2.636 ( 0.000 0.994 0.000) 0.994 2.678 ( 0.000 1.412 0.000) 1.412 2.759 ( 0.000 0.619 0.000) 0.619 2.821 ( 0.000 -1.479 0.000) 1.479 2.880 ( 0.000 1.712 0.000) 1.712 2.886 ( 0.000 -1.475 0.000) 1.475 2.894 ( 0.000 4.261 0.000) 4.261 2.941 ( 0.000 -3.091 0.000) 3.091 2.947 ( 0.000 -2.037 0.000) 2.037 3.014 ( 0.000 4.742 0.000) 4.742 3.032 ( 0.000 -0.138 0.000) 0.138 3.039 ( 0.000 0.961 0.000) 0.961 3.128 ( 0.000 1.379 0.000) 1.379 3.176 ( 0.000 -1.734 0.000) 1.734 3.237 ( 0.000 -1.484 0.000) 1.484 3.286 ( 0.000 0.581 0.000) 0.581 3.362 ( 0.000 -11.544 0.000) 11.544 3.427 ( 0.000 -3.235 0.000) 3.235 3.460 ( 0.000 -9.497 0.000) 9.497 3.494 ( 0.000 9.780 0.000) 9.780 3.627 ( 0.000 3.322 0.000) 3.322 3.715 ( 0.000 -0.658 0.000) 0.658 3.735 ( 0.000 -2.254 0.000) 2.254 3.797 ( 0.000 2.671 0.000) 2.671 3.851 ( 0.000 5.827 0.000) 5.827 3.879 ( 0.000 -2.195 0.000) 2.195 3.890 ( 0.000 -0.674 0.000) 0.674 4.006 ( 0.000 2.707 0.000) 2.707 4.073 ( 0.000 -2.839 0.000) 2.839 4.076 ( 0.000 5.463 0.000) 5.463 4.100 ( 0.000 -1.611 0.000) 1.611 4.235 ( 0.000 5.753 0.000) 5.753 4.269 ( 0.000 0.074 0.000) 0.074 4.296 ( 0.000 3.577 0.000) 3.577 4.488 ( 0.000 -2.509 0.000) 2.509 4.511 ( 0.000 -2.763 0.000) 2.763 4.527 ( 0.000 -7.569 0.000) 7.569 4.649 ( 0.000 -6.075 0.000) 6.075 4.651 ( 0.000 -8.129 0.000) 8.129 5.149 ( 0.000 4.487 0.000) 4.487 5.251 ( 0.000 3.742 0.000) 3.742 5.399 ( 0.000 1.337 0.000) 1.337 5.413 ( 0.000 -0.669 0.000) 0.669 7.476 ( 0.000 3.601 0.000) 3.601 7.522 ( 0.000 2.240 0.000) 2.240 7.635 ( 0.000 0.241 0.000) 0.241 7.699 ( 0.000 -1.171 0.000) 1.171 8.557 ( 0.000 -0.276 0.000) 0.276 8.567 ( 0.000 -0.393 0.000) 0.393 8.838 ( 0.000 -8.212 0.000) 8.212 8.846 ( 0.000 -7.795 0.000) 7.795 9.527 ( 0.000 5.036 0.000) 5.036 9.553 ( 0.000 4.241 0.000) 4.241 9.772 ( 0.000 -1.788 0.000) 1.788 9.794 ( 0.000 -2.747 0.000) 2.747 10.244 ( 0.000 2.958 0.000) 2.958 10.308 ( 0.000 1.451 0.000) 1.451 10.427 ( 0.000 0.636 0.000) 0.636 10.436 ( 0.000 0.233 0.000) 0.233 10.482 ( 0.000 -0.795 0.000) 0.795 10.490 ( 0.000 -1.185 0.000) 1.185 10.523 ( 0.000 -5.406 0.000) 5.406 10.535 ( 0.000 -4.441 0.000) 4.441 10.904 ( 0.000 6.315 0.000) 6.315 10.959 ( 0.000 5.853 0.000) 5.853 11.154 ( 0.000 -1.107 0.000) 1.107 11.168 ( 0.000 -0.268 0.000) 0.268 13.907 ( 0.000 1.699 0.000) 1.699 13.916 ( 0.000 0.527 0.000) 0.527 13.940 ( 0.000 1.363 0.000) 1.363 14.134 ( 0.000 -4.126 0.000) 4.126 14.250 ( 0.000 4.051 0.000) 4.051 14.369 ( 0.000 3.900 0.000) 3.900 14.520 ( 0.000 -1.238 0.000) 1.238 14.536 ( 0.000 -1.011 0.000) 1.011 ======================= Grid point 8 (6/36) ======================= q-point: ( 0.14 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.537 ( 16.435 13.142 0.000) 21.043 0.680 ( 14.409 19.421 0.000) 24.182 1.099 ( 5.170 11.486 0.000) 12.596 1.115 ( 24.739 23.542 0.000) 34.150 1.559 ( 3.085 -2.048 0.000) 3.703 1.635 ( 1.279 -0.235 0.000) 1.300 1.686 ( 2.233 3.868 0.000) 4.467 1.775 ( 6.353 -7.322 0.000) 9.694 1.777 ( 4.410 -9.865 0.000) 10.806 1.887 ( -0.107 1.298 0.000) 1.303 2.050 ( 3.777 -2.855 0.000) 4.735 2.103 ( -11.201 6.007 0.000) 12.711 2.110 ( 2.911 1.846 0.000) 3.447 2.302 ( -4.237 -0.658 0.000) 4.288 2.390 ( -1.707 -0.415 0.000) 1.757 2.404 ( -1.307 -1.757 0.000) 2.190 2.430 ( -1.082 1.329 0.000) 1.714 2.447 ( -7.010 0.777 0.000) 7.053 2.524 ( 0.577 0.796 0.000) 0.983 2.541 ( 3.588 -1.958 0.000) 4.088 2.620 ( 2.797 0.591 0.000) 2.859 2.706 ( 4.075 2.490 0.000) 4.775 2.710 ( -4.914 -0.620 0.000) 4.953 2.773 ( -2.085 1.337 0.000) 2.476 2.776 ( 2.927 1.998 0.000) 3.544 2.840 ( -0.499 4.846 0.000) 4.871 2.873 ( -3.101 -2.234 0.000) 3.822 2.918 ( -1.169 -0.680 0.000) 1.352 2.937 ( -0.251 -1.942 0.000) 1.959 2.991 ( 4.818 1.093 0.000) 4.940 3.005 ( -0.845 1.354 0.000) 1.596 3.039 ( 0.240 -1.920 0.000) 1.935 3.103 ( 6.202 1.464 0.000) 6.372 3.189 ( 5.394 -1.180 0.000) 5.522 3.196 ( -2.571 -6.518 0.000) 7.007 3.215 ( -4.633 -3.830 0.000) 6.011 3.224 ( -1.411 -1.321 0.000) 1.933 3.286 ( -0.518 0.749 0.000) 0.911 3.446 ( -1.282 -8.680 0.000) 8.775 3.488 ( -0.676 9.265 0.000) 9.290 3.507 ( 2.642 -8.732 0.000) 9.123 3.611 ( -2.104 3.193 0.000) 3.824 3.690 ( -2.393 -1.551 0.000) 2.852 3.750 ( -1.701 2.495 0.000) 3.020 3.770 ( -6.553 -1.582 0.000) 6.741 3.854 ( 4.240 -3.930 0.000) 5.782 3.862 ( -0.105 6.911 0.000) 6.912 3.926 ( 0.580 -2.210 0.000) 2.285 3.982 ( -2.807 1.684 0.000) 3.273 4.034 ( 1.326 -0.377 0.000) 1.379 4.119 ( 2.230 0.382 0.000) 2.263 4.129 ( 1.834 2.428 0.000) 3.043 4.228 ( 0.659 5.283 0.000) 5.324 4.265 ( -0.171 0.266 0.000) 0.316 4.431 ( 4.241 -3.170 0.000) 5.295 4.506 ( -0.659 -2.783 0.000) 2.860 4.512 ( 4.404 -2.309 0.000) 4.973 4.536 ( 0.572 -7.043 0.000) 7.066 4.642 ( -0.577 -7.050 0.000) 7.073 4.642 ( -0.489 -5.029 0.000) 5.053 5.140 ( -0.817 4.430 0.000) 4.505 5.199 ( -4.006 6.813 0.000) 7.903 5.399 ( -0.223 0.550 0.000) 0.594 5.409 ( -0.437 -0.844 0.000) 0.951 7.476 ( -0.076 3.319 0.000) 3.319 7.517 ( -0.547 2.260 0.000) 2.325 7.629 ( -0.613 0.313 0.000) 0.688 7.671 ( -2.104 0.375 0.000) 2.137 8.560 ( 0.205 -0.126 0.000) 0.240 8.568 ( 0.069 -0.183 0.000) 0.196 8.846 ( 0.781 -8.247 0.000) 8.284 8.852 ( 0.604 -7.733 0.000) 7.756 9.537 ( 0.981 4.566 0.000) 4.670 9.561 ( 0.794 3.842 0.000) 3.923 9.768 ( -0.388 -1.862 0.000) 1.902 9.788 ( -0.629 -2.783 0.000) 2.853 10.249 ( 0.481 3.236 0.000) 3.272 10.270 ( -2.009 4.277 0.000) 4.726 10.426 ( -0.102 0.620 0.000) 0.628 10.433 ( -0.300 0.298 0.000) 0.423 10.479 ( -0.260 -0.724 0.000) 0.769 10.491 ( -0.154 -1.208 0.000) 1.218 10.526 ( 0.321 -4.992 0.000) 5.002 10.536 ( 0.083 -4.268 0.000) 4.269 10.902 ( -0.145 6.006 0.000) 6.007 10.977 ( 0.536 3.740 0.000) 3.778 11.153 ( -0.148 -1.299 0.000) 1.307 11.168 ( -0.053 -0.544 0.000) 0.546 13.908 ( 0.136 1.575 0.000) 1.581 13.916 ( -0.059 0.612 0.000) 0.615 13.931 ( -0.815 1.577 0.000) 1.775 14.069 ( -5.534 0.696 0.000) 5.577 14.250 ( 0.028 4.189 0.000) 4.189 14.276 ( -3.238 8.053 0.000) 8.680 14.530 ( 0.963 -1.295 0.000) 1.614 14.575 ( 1.423 -2.703 0.000) 3.055 ======================= Grid point 9 (7/36) ======================= q-point: ( 0.29 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.876 ( 18.199 10.592 0.000) 21.057 0.908 ( 10.551 22.115 0.000) 24.503 1.209 ( 5.807 15.427 0.000) 16.483 1.499 ( -4.186 3.157 0.000) 5.243 1.519 ( 5.112 3.005 0.000) 5.930 1.765 ( 8.518 0.282 0.000) 8.523 1.794 ( 9.934 -6.102 0.000) 11.658 1.832 ( 7.970 8.620 0.000) 11.740 1.932 ( 8.373 -8.347 0.000) 11.823 1.975 ( -0.122 7.240 0.000) 7.241 2.004 ( 5.910 -8.810 0.000) 10.609 2.134 ( 5.424 -5.532 0.000) 7.748 2.166 ( 3.064 0.480 0.000) 3.102 2.218 ( -3.628 -0.214 0.000) 3.634 2.306 ( -3.667 2.334 0.000) 4.347 2.341 ( -3.695 -0.140 0.000) 3.698 2.403 ( -1.116 -4.703 0.000) 4.833 2.408 ( -0.759 1.369 0.000) 1.566 2.547 ( 1.485 -1.319 0.000) 1.986 2.601 ( 1.785 -3.834 0.000) 4.229 2.617 ( -3.610 -0.542 0.000) 3.650 2.680 ( 1.757 -1.994 0.000) 2.658 2.729 ( -2.508 1.582 0.000) 2.965 2.759 ( -0.633 3.123 0.000) 3.187 2.789 ( 1.420 4.583 0.000) 4.797 2.836 ( 0.285 3.084 0.000) 3.098 2.855 ( 1.595 0.820 0.000) 1.793 2.909 ( -0.389 -1.753 0.000) 1.796 2.914 ( -2.081 -0.837 0.000) 2.243 2.996 ( -0.318 -0.060 0.000) 0.324 3.019 ( -1.242 -1.491 0.000) 1.941 3.029 ( -6.883 -5.920 0.000) 9.079 3.099 ( 4.213 -0.153 0.000) 4.216 3.169 ( -4.480 -2.604 0.000) 5.182 3.207 ( 3.102 -2.626 0.000) 4.065 3.236 ( 1.822 -0.781 0.000) 1.982 3.281 ( 2.798 -0.621 0.000) 2.867 3.316 ( 4.073 2.441 0.000) 4.748 3.426 ( -0.082 -5.363 0.000) 5.364 3.442 ( -5.987 6.037 0.000) 8.502 3.553 ( -2.632 1.969 0.000) 3.287 3.558 ( 3.328 -6.465 0.000) 7.271 3.609 ( -4.859 -1.969 0.000) 5.243 3.690 ( -1.841 -1.223 0.000) 2.210 3.717 ( -1.166 3.983 0.000) 4.150 3.836 ( -3.382 4.047 0.000) 5.274 3.881 ( -0.286 -2.204 0.000) 2.223 3.905 ( -3.159 2.706 0.000) 4.159 3.935 ( 0.185 1.056 0.000) 1.072 4.107 ( 4.783 -2.859 0.000) 5.573 4.131 ( -2.008 3.338 0.000) 3.895 4.179 ( 3.760 2.051 0.000) 4.283 4.254 ( 2.072 3.293 0.000) 3.891 4.266 ( 0.019 -0.300 0.000) 0.300 4.441 ( -0.716 -1.941 0.000) 2.069 4.480 ( -2.038 -2.360 0.000) 3.119 4.538 ( -0.441 -6.093 0.000) 6.109 4.556 ( -0.936 -4.465 0.000) 4.562 4.640 ( 0.380 -2.665 0.000) 2.692 4.654 ( 1.316 -1.612 0.000) 2.080 5.122 ( -1.010 4.368 0.000) 4.483 5.136 ( -2.358 6.667 0.000) 7.071 5.391 ( -0.447 -0.323 0.000) 0.551 5.399 ( -0.575 -1.197 0.000) 1.328 7.475 ( 0.023 2.950 0.000) 2.950 7.503 ( -0.818 2.326 0.000) 2.466 7.615 ( -0.714 0.495 0.000) 0.868 7.635 ( -1.635 0.829 0.000) 1.834 8.564 ( 0.236 0.300 0.000) 0.381 8.570 ( 0.066 0.265 0.000) 0.273 8.864 ( 0.942 -8.245 0.000) 8.299 8.866 ( 0.776 -7.662 0.000) 7.701 9.560 ( 1.366 3.411 0.000) 3.674 9.578 ( 0.879 2.980 0.000) 3.107 9.759 ( -0.453 -2.082 0.000) 2.130 9.773 ( -0.855 -2.792 0.000) 2.920 10.254 ( 0.107 4.585 0.000) 4.586 10.260 ( 0.550 3.909 0.000) 3.948 10.423 ( -0.130 0.631 0.000) 0.644 10.427 ( -0.327 0.458 0.000) 0.562 10.473 ( -0.290 -0.581 0.000) 0.650 10.484 ( -0.521 -0.773 0.000) 0.932 10.533 ( 0.367 -4.090 0.000) 4.107 10.538 ( 0.136 -3.888 0.000) 3.891 10.901 ( 0.177 5.306 0.000) 5.309 10.967 ( -1.346 3.884 0.000) 4.111 11.151 ( -0.052 -1.697 0.000) 1.698 11.165 ( -0.278 -1.153 0.000) 1.186 13.913 ( 0.224 1.506 0.000) 1.522 13.914 ( 0.021 0.631 0.000) 0.632 13.917 ( -0.557 1.482 0.000) 1.583 13.987 ( -3.054 2.263 0.000) 3.802 14.251 ( 0.040 4.487 0.000) 4.487 14.251 ( -0.281 5.523 0.000) 5.530 14.553 ( 1.290 -1.436 0.000) 1.930 14.588 ( 0.243 -2.256 0.000) 2.269 ======================= Grid point 10 (8/36) ======================= q-point: ( 0.43 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.078 ( 7.025 21.056 0.000) 22.197 1.132 ( 4.359 14.828 0.000) 15.456 1.332 ( 9.499 13.304 0.000) 16.347 1.470 ( -4.845 1.829 0.000) 5.179 1.481 ( 3.799 3.487 0.000) 5.157 1.675 ( -12.794 9.458 0.000) 15.911 1.918 ( 2.973 -8.745 0.000) 9.237 1.924 ( 2.070 -6.124 0.000) 6.465 2.038 ( 2.202 -1.238 0.000) 2.526 2.048 ( -0.115 0.855 0.000) 0.863 2.140 ( 6.177 -2.790 0.000) 6.778 2.222 ( 0.711 -3.504 0.000) 3.575 2.259 ( -0.192 -0.231 0.000) 0.301 2.279 ( 6.301 -4.850 0.000) 7.952 2.285 ( 1.705 1.195 0.000) 2.082 2.330 ( 1.686 -6.692 0.000) 6.901 2.400 ( 8.714 1.198 0.000) 8.796 2.405 ( 0.947 -0.772 0.000) 1.222 2.537 ( -0.981 -5.368 0.000) 5.457 2.562 ( -6.748 -8.575 0.000) 10.912 2.646 ( 5.352 0.047 0.000) 5.352 2.672 ( 1.619 2.234 0.000) 2.759 2.703 ( -0.187 1.291 0.000) 1.304 2.732 ( 0.105 1.951 0.000) 1.953 2.768 ( -6.176 -1.448 0.000) 6.344 2.838 ( -6.778 -0.575 0.000) 6.803 2.869 ( 2.744 -1.155 0.000) 2.977 2.902 ( 1.282 -1.041 0.000) 1.651 2.913 ( 4.176 3.519 0.000) 5.461 2.985 ( -2.088 3.587 0.000) 4.150 2.997 ( -0.069 2.478 0.000) 2.479 3.021 ( 3.753 -2.832 0.000) 4.701 3.049 ( -7.602 -0.940 0.000) 7.660 3.106 ( -3.991 -1.668 0.000) 4.325 3.220 ( 0.288 1.502 0.000) 1.530 3.259 ( -3.939 5.450 0.000) 6.725 3.287 ( 2.876 -3.040 0.000) 4.185 3.333 ( -2.443 -1.642 0.000) 2.944 3.416 ( 5.470 1.394 0.000) 5.645 3.464 ( 3.974 -3.724 0.000) 5.446 3.506 ( -3.707 -0.738 0.000) 3.780 3.541 ( -3.361 -2.636 0.000) 4.272 3.631 ( 3.839 -4.568 0.000) 5.966 3.669 ( -0.588 -2.453 0.000) 2.523 3.711 ( 0.491 4.542 0.000) 4.569 3.755 ( -4.130 4.543 0.000) 6.140 3.861 ( -1.113 3.056 0.000) 3.252 3.865 ( -1.106 0.679 0.000) 1.298 3.977 ( 3.888 3.746 0.000) 5.399 4.063 ( -4.657 4.280 0.000) 6.325 4.187 ( 3.610 -3.499 0.000) 5.028 4.233 ( 0.052 -1.007 0.000) 1.009 4.265 ( 1.014 0.133 0.000) 1.023 4.284 ( 0.331 1.369 0.000) 1.409 4.431 ( 0.006 0.207 0.000) 0.207 4.443 ( -1.368 0.136 0.000) 1.375 4.523 ( -0.793 -5.297 0.000) 5.356 4.526 ( -1.307 -4.271 0.000) 4.466 4.653 ( 0.744 -0.750 0.000) 1.056 4.663 ( -0.227 0.194 0.000) 0.299 5.107 ( -0.423 4.482 0.000) 4.502 5.109 ( -0.670 5.134 0.000) 5.177 5.386 ( -0.061 -1.064 0.000) 1.066 5.389 ( -0.393 -1.361 0.000) 1.417 7.478 ( 0.360 2.662 0.000) 2.686 7.488 ( -0.711 2.456 0.000) 2.557 7.606 ( -0.155 0.696 0.000) 0.713 7.612 ( -0.784 0.824 0.000) 1.138 8.568 ( 0.174 0.619 0.000) 0.643 8.570 ( -0.039 0.606 0.000) 0.608 8.877 ( 0.410 -8.043 0.000) 8.054 8.878 ( 0.349 -7.771 0.000) 7.779 9.582 ( 0.845 2.485 0.000) 2.625 9.589 ( 0.152 2.354 0.000) 2.359 9.754 ( -0.055 -2.396 0.000) 2.396 9.759 ( -0.550 -2.666 0.000) 2.722 10.262 ( 0.463 4.693 0.000) 4.716 10.266 ( 0.074 4.532 0.000) 4.533 10.421 ( -0.055 0.653 0.000) 0.656 10.422 ( -0.142 0.603 0.000) 0.619 10.470 ( 0.001 -0.484 0.000) 0.484 10.474 ( -0.408 -0.520 0.000) 0.661 10.539 ( 0.187 -3.435 0.000) 3.441 10.540 ( 0.033 -3.447 0.000) 3.448 10.911 ( 0.958 4.676 0.000) 4.773 10.937 ( -1.612 4.296 0.000) 4.588 11.152 ( 0.229 -1.914 0.000) 1.928 11.158 ( -0.397 -1.706 0.000) 1.751 13.911 ( -0.103 0.982 0.000) 0.987 13.911 ( -0.109 1.017 0.000) 1.023 13.924 ( 0.785 1.330 0.000) 1.545 13.945 ( -1.544 1.642 0.000) 2.254 14.250 ( 0.045 4.916 0.000) 4.916 14.251 ( -0.005 4.735 0.000) 4.735 14.575 ( 0.953 -1.634 0.000) 1.892 14.587 ( -0.349 -1.902 0.000) 1.934 ======================= Grid point 14 (9/36) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.732 ( 0.000 19.094 0.000) 19.094 0.896 ( 0.000 21.557 0.000) 21.557 1.081 ( 0.000 -10.904 0.000) 10.904 1.310 ( 0.000 -15.347 0.000) 15.347 1.459 ( 0.000 -0.408 0.000) 0.408 1.497 ( 0.000 -1.213 0.000) 1.213 1.609 ( 0.000 15.579 0.000) 15.579 1.697 ( 0.000 1.480 0.000) 1.480 1.828 ( 0.000 6.142 0.000) 6.142 1.947 ( 0.000 9.563 0.000) 9.563 1.960 ( 0.000 -5.007 0.000) 5.007 2.140 ( 0.000 4.830 0.000) 4.830 2.248 ( 0.000 -11.419 0.000) 11.419 2.276 ( 0.000 -7.865 0.000) 7.865 2.345 ( 0.000 0.945 0.000) 0.945 2.378 ( 0.000 -2.423 0.000) 2.423 2.416 ( 0.000 3.894 0.000) 3.894 2.531 ( 0.000 4.029 0.000) 4.029 2.556 ( 0.000 -7.267 0.000) 7.267 2.564 ( 0.000 1.501 0.000) 1.501 2.680 ( 0.000 2.453 0.000) 2.453 2.705 ( 0.000 0.279 0.000) 0.279 2.732 ( 0.000 8.554 0.000) 8.554 2.782 ( 0.000 -1.548 0.000) 1.548 2.787 ( 0.000 2.293 0.000) 2.293 2.802 ( 0.000 -3.170 0.000) 3.170 2.863 ( 0.000 -4.013 0.000) 4.013 2.885 ( 0.000 -4.979 0.000) 4.979 2.914 ( 0.000 1.964 0.000) 1.964 3.009 ( 0.000 3.902 0.000) 3.902 3.029 ( 0.000 -10.217 0.000) 10.217 3.043 ( 0.000 0.502 0.000) 0.502 3.076 ( 0.000 2.725 0.000) 2.725 3.145 ( 0.000 -3.587 0.000) 3.587 3.166 ( 0.000 1.800 0.000) 1.800 3.180 ( 0.000 7.022 0.000) 7.022 3.200 ( 0.000 -1.801 0.000) 1.801 3.293 ( 0.000 -0.114 0.000) 0.114 3.327 ( 0.000 -3.437 0.000) 3.437 3.332 ( 0.000 -5.606 0.000) 5.606 3.655 ( 0.000 5.382 0.000) 5.382 3.683 ( 0.000 1.715 0.000) 1.715 3.715 ( 0.000 0.552 0.000) 0.552 3.735 ( 0.000 2.237 0.000) 2.237 3.795 ( 0.000 -5.802 0.000) 5.802 3.798 ( 0.000 -2.776 0.000) 2.776 3.884 ( 0.000 3.312 0.000) 3.312 3.974 ( 0.000 -4.176 0.000) 4.176 4.053 ( 0.000 10.386 0.000) 10.386 4.113 ( 0.000 6.669 0.000) 6.669 4.152 ( 0.000 3.732 0.000) 3.732 4.202 ( 0.000 4.256 0.000) 4.256 4.263 ( 0.000 -0.783 0.000) 0.783 4.279 ( 0.000 -1.439 0.000) 1.439 4.325 ( 0.000 -1.860 0.000) 1.860 4.330 ( 0.000 -9.891 0.000) 9.891 4.441 ( 0.000 -0.693 0.000) 0.693 4.458 ( 0.000 -1.192 0.000) 1.192 4.483 ( 0.000 -5.610 0.000) 5.610 4.509 ( 0.000 -5.969 0.000) 5.969 5.264 ( 0.000 5.975 0.000) 5.975 5.340 ( 0.000 4.199 0.000) 4.199 5.370 ( 0.000 -3.743 0.000) 3.743 5.402 ( 0.000 -1.432 0.000) 1.432 7.569 ( 0.000 4.803 0.000) 4.803 7.579 ( 0.000 2.845 0.000) 2.845 7.625 ( 0.000 -1.371 0.000) 1.371 7.655 ( 0.000 -3.151 0.000) 3.151 8.571 ( 0.000 2.250 0.000) 2.250 8.583 ( 0.000 2.458 0.000) 2.458 8.668 ( 0.000 -7.033 0.000) 7.033 8.682 ( 0.000 -6.951 0.000) 6.951 9.632 ( 0.000 4.740 0.000) 4.740 9.644 ( 0.000 4.171 0.000) 4.171 9.720 ( 0.000 -3.131 0.000) 3.131 9.722 ( 0.000 -3.956 0.000) 3.956 10.320 ( 0.000 4.135 0.000) 4.135 10.355 ( 0.000 3.027 0.000) 3.027 10.414 ( 0.000 -4.901 0.000) 4.901 10.431 ( 0.000 -4.101 0.000) 4.101 10.445 ( 0.000 0.623 0.000) 0.623 10.446 ( 0.000 1.144 0.000) 1.144 10.462 ( 0.000 -0.986 0.000) 0.986 10.473 ( 0.000 -1.534 0.000) 1.534 11.029 ( 0.000 5.263 0.000) 5.263 11.076 ( 0.000 4.792 0.000) 4.792 11.114 ( 0.000 -2.943 0.000) 2.943 11.147 ( 0.000 -2.071 0.000) 2.071 13.928 ( 0.000 0.501 0.000) 0.501 13.931 ( 0.000 0.401 0.000) 0.401 13.983 ( 0.000 2.674 0.000) 2.674 14.050 ( 0.000 -3.759 0.000) 3.759 14.362 ( 0.000 6.032 0.000) 6.032 14.446 ( 0.000 3.338 0.000) 3.338 14.470 ( 0.000 -3.866 0.000) 3.866 14.503 ( 0.000 -2.171 0.000) 2.171 ======================= Grid point 15 (10/36) ======================= q-point: ( 0.14 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.875 ( 13.555 18.026 0.000) 22.554 1.067 ( 15.013 19.015 0.000) 24.228 1.200 ( 11.309 -8.240 0.000) 13.993 1.446 ( 12.797 -14.325 0.000) 19.209 1.476 ( 2.368 -0.593 0.000) 2.441 1.539 ( 3.591 -3.412 0.000) 4.953 1.604 ( 0.577 10.540 0.000) 10.556 1.738 ( 2.312 -1.769 0.000) 2.911 1.831 ( 0.588 6.753 0.000) 6.778 1.962 ( 0.616 -5.346 0.000) 5.381 1.985 ( 4.372 13.876 0.000) 14.549 2.163 ( 2.003 3.729 0.000) 4.233 2.214 ( -8.580 1.092 0.000) 8.649 2.260 ( -3.003 -2.355 0.000) 3.816 2.277 ( -0.062 -7.119 0.000) 7.119 2.318 ( 0.146 -2.822 0.000) 2.825 2.482 ( 2.593 -0.599 0.000) 2.661 2.493 ( -3.174 3.799 0.000) 4.950 2.553 ( -1.737 -0.708 0.000) 1.876 2.557 ( -0.969 -3.255 0.000) 3.396 2.600 ( -4.117 4.547 0.000) 6.134 2.716 ( -3.618 2.131 0.000) 4.199 2.735 ( 2.066 -3.662 0.000) 4.205 2.779 ( -1.257 -1.732 0.000) 2.140 2.802 ( 1.968 2.823 0.000) 3.441 2.840 ( 1.769 -0.169 0.000) 1.777 2.879 ( 0.099 -1.975 0.000) 1.977 2.879 ( 0.988 -2.882 0.000) 3.046 2.912 ( 0.600 0.399 0.000) 0.720 2.974 ( -5.099 -8.410 0.000) 9.835 3.044 ( 3.069 2.968 0.000) 4.269 3.058 ( 1.078 2.386 0.000) 2.619 3.058 ( -1.843 4.006 0.000) 4.410 3.144 ( -0.800 -2.892 0.000) 3.001 3.159 ( 0.480 -0.864 0.000) 0.988 3.190 ( -1.561 -2.347 0.000) 2.819 3.193 ( 2.465 3.461 0.000) 4.249 3.278 ( -1.368 -3.649 0.000) 3.897 3.326 ( 2.799 0.535 0.000) 2.850 3.378 ( 2.691 -3.884 0.000) 4.725 3.638 ( -1.662 3.928 0.000) 4.265 3.669 ( -2.836 2.893 0.000) 4.051 3.674 ( -3.632 -0.466 0.000) 3.661 3.736 ( -4.679 -2.213 0.000) 5.177 3.775 ( 2.500 0.683 0.000) 2.591 3.807 ( 1.037 -1.995 0.000) 2.249 3.891 ( 0.187 0.612 0.000) 0.640 3.951 ( -2.050 -3.544 0.000) 4.094 4.044 ( -0.656 9.527 0.000) 9.550 4.107 ( 0.291 7.330 0.000) 7.336 4.174 ( 1.388 1.134 0.000) 1.793 4.216 ( 1.184 3.740 0.000) 3.923 4.260 ( 0.402 0.315 0.000) 0.511 4.273 ( -0.726 -1.924 0.000) 2.056 4.348 ( 0.823 -5.167 0.000) 5.232 4.364 ( 2.425 -7.999 0.000) 8.359 4.459 ( 0.168 -0.282 0.000) 0.329 4.474 ( 2.643 -0.461 0.000) 2.683 4.511 ( 3.531 -3.744 0.000) 5.146 4.522 ( 1.388 -5.561 0.000) 5.731 5.255 ( -0.864 5.988 0.000) 6.050 5.318 ( -2.137 4.848 0.000) 5.298 5.362 ( -0.742 -3.852 0.000) 3.922 5.390 ( -1.182 -1.866 0.000) 2.209 7.565 ( -0.447 4.642 0.000) 4.663 7.574 ( -0.499 2.861 0.000) 2.904 7.620 ( -0.492 -1.342 0.000) 1.429 7.645 ( -0.941 -2.738 0.000) 2.895 8.577 ( 0.542 2.377 0.000) 2.438 8.588 ( 0.492 2.623 0.000) 2.669 8.675 ( 0.715 -7.078 0.000) 7.114 8.689 ( 0.663 -6.959 0.000) 6.990 9.632 ( -0.014 4.346 0.000) 4.346 9.644 ( -0.024 3.830 0.000) 3.830 9.716 ( -0.449 -3.063 0.000) 3.096 9.717 ( -0.548 -3.832 0.000) 3.871 10.330 ( 1.010 4.296 0.000) 4.413 10.351 ( -0.171 3.846 0.000) 3.850 10.423 ( 0.911 -4.581 0.000) 4.671 10.431 ( 0.081 -3.185 0.000) 3.187 10.444 ( -0.084 0.549 0.000) 0.555 10.448 ( 0.236 0.330 0.000) 0.406 10.461 ( -0.129 -0.942 0.000) 0.950 10.474 ( 0.019 -1.585 0.000) 1.586 11.023 ( -0.566 5.173 0.000) 5.204 11.072 ( -0.509 4.423 0.000) 4.452 11.108 ( -0.519 -3.077 0.000) 3.120 11.142 ( -0.567 -2.230 0.000) 2.301 13.927 ( -0.018 0.549 0.000) 0.549 13.931 ( 0.044 0.342 0.000) 0.344 13.973 ( -0.912 2.455 0.000) 2.619 14.030 ( -1.914 -2.837 0.000) 3.422 14.366 ( 0.386 6.227 0.000) 6.239 14.420 ( -1.811 5.513 0.000) 5.803 14.477 ( 0.754 -4.014 0.000) 4.084 14.512 ( 0.488 -3.511 0.000) 3.544 ======================= Grid point 16 (11/36) ======================= q-point: ( 0.29 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.171 ( 16.080 16.102 0.000) 22.756 1.338 ( 11.544 18.722 0.000) 21.995 1.430 ( 10.929 -0.486 0.000) 10.940 1.530 ( 2.421 0.662 0.000) 2.510 1.627 ( 0.081 2.558 0.000) 2.560 1.652 ( 9.925 -7.235 0.000) 12.283 1.686 ( 7.671 -6.848 0.000) 10.284 1.778 ( 6.130 -8.411 0.000) 10.408 1.855 ( 1.499 4.575 0.000) 4.814 1.994 ( 2.811 -6.968 0.000) 7.514 2.041 ( -1.598 6.839 0.000) 7.024 2.102 ( -2.093 1.577 0.000) 2.620 2.198 ( 1.516 2.052 0.000) 2.551 2.247 ( 3.570 6.501 0.000) 7.417 2.265 ( -1.387 -4.851 0.000) 5.046 2.344 ( 0.145 0.732 0.000) 0.746 2.437 ( -2.358 1.755 0.000) 2.939 2.443 ( -5.562 6.932 0.000) 8.887 2.493 ( -4.365 -3.556 0.000) 5.630 2.503 ( -2.061 -4.065 0.000) 4.558 2.587 ( -0.536 -3.864 0.000) 3.901 2.673 ( -0.513 5.048 0.000) 5.074 2.748 ( -1.408 -0.990 0.000) 1.721 2.749 ( 0.422 -11.192 0.000) 11.199 2.816 ( 0.759 1.950 0.000) 2.092 2.856 ( -3.780 -2.309 0.000) 4.429 2.865 ( 0.695 -0.129 0.000) 0.707 2.881 ( -0.985 -1.638 0.000) 1.911 2.923 ( 2.610 2.846 0.000) 3.862 2.950 ( 1.782 -0.102 0.000) 1.785 3.021 ( -0.976 3.865 0.000) 3.986 3.054 ( -0.314 3.851 0.000) 3.864 3.112 ( 1.814 0.409 0.000) 1.859 3.127 ( -3.453 0.034 0.000) 3.453 3.127 ( 0.015 -4.842 0.000) 4.842 3.211 ( 3.336 -4.952 0.000) 5.971 3.238 ( 1.786 1.588 0.000) 2.390 3.305 ( 3.376 -4.447 0.000) 5.583 3.390 ( 4.096 2.649 0.000) 4.878 3.447 ( 4.659 -3.221 0.000) 5.664 3.543 ( -8.809 1.843 0.000) 9.000 3.572 ( -5.912 -1.409 0.000) 6.077 3.614 ( -2.521 4.256 0.000) 4.947 3.674 ( -2.367 -1.177 0.000) 2.643 3.795 ( 0.295 2.404 0.000) 2.422 3.834 ( 1.302 -2.008 0.000) 2.393 3.876 ( -1.867 1.257 0.000) 2.251 3.913 ( -1.816 -1.791 0.000) 2.550 4.040 ( 0.639 7.659 0.000) 7.686 4.136 ( 2.256 5.397 0.000) 5.849 4.183 ( -0.335 -4.493 0.000) 4.506 4.219 ( -2.176 4.665 0.000) 5.148 4.263 ( 0.925 -3.428 0.000) 3.550 4.278 ( 1.044 3.646 0.000) 3.793 4.349 ( -0.220 -6.578 0.000) 6.581 4.395 ( 0.677 -6.873 0.000) 6.906 4.471 ( 1.256 2.470 0.000) 2.771 4.513 ( 1.564 2.125 0.000) 2.639 4.558 ( 2.266 -4.806 0.000) 5.313 4.590 ( 3.365 -3.989 0.000) 5.218 5.236 ( -1.000 6.025 0.000) 6.107 5.271 ( -2.549 5.791 0.000) 6.328 5.346 ( -0.875 -4.072 0.000) 4.165 5.363 ( -1.571 -2.833 0.000) 3.239 7.555 ( -0.495 4.205 0.000) 4.235 7.562 ( -0.667 2.951 0.000) 3.026 7.610 ( -0.561 -1.301 0.000) 1.417 7.625 ( -1.112 -2.051 0.000) 2.333 8.590 ( 0.763 2.729 0.000) 2.833 8.599 ( 0.558 2.983 0.000) 3.035 8.692 ( 1.009 -7.138 0.000) 7.209 8.703 ( 0.768 -6.992 0.000) 7.034 9.632 ( 0.059 3.412 0.000) 3.412 9.642 ( -0.129 3.059 0.000) 3.062 9.704 ( -0.678 -3.524 0.000) 3.588 9.705 ( -0.626 -2.944 0.000) 3.010 10.353 ( 1.233 4.627 0.000) 4.789 10.355 ( 0.600 4.659 0.000) 4.697 10.434 ( 0.149 -1.327 0.000) 1.335 10.437 ( 0.152 -0.668 0.000) 0.685 10.448 ( 0.731 -2.622 0.000) 2.722 10.453 ( 0.280 -1.045 0.000) 1.081 10.459 ( 0.020 -1.005 0.000) 1.005 10.473 ( -0.108 -1.694 0.000) 1.697 11.012 ( -0.404 4.937 0.000) 4.954 11.055 ( -1.218 4.151 0.000) 4.326 11.098 ( -0.429 -3.336 0.000) 3.364 11.127 ( -0.975 -2.643 0.000) 2.817 13.928 ( 0.052 0.604 0.000) 0.607 13.933 ( 0.178 0.268 0.000) 0.322 13.953 ( -1.038 1.911 0.000) 2.175 13.990 ( -2.064 -1.317 0.000) 2.448 14.375 ( 0.497 6.674 0.000) 6.692 14.396 ( -0.765 7.042 0.000) 7.083 14.495 ( 0.989 -4.358 0.000) 4.468 14.518 ( 0.163 -4.594 0.000) 4.597 ======================= Grid point 17 (12/36) ======================= q-point: ( 0.43 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.419 ( 9.418 10.419 0.000) 14.045 1.482 ( 4.301 13.489 0.000) 14.158 1.522 ( -0.204 2.559 0.000) 2.567 1.557 ( -6.016 5.345 0.000) 8.047 1.664 ( 11.408 10.762 0.000) 15.683 1.759 ( 1.928 -0.673 0.000) 2.042 1.829 ( 2.194 4.798 0.000) 5.276 1.894 ( -1.779 1.129 0.000) 2.107 1.923 ( 10.243 -10.643 0.000) 14.771 2.009 ( 0.727 -5.164 0.000) 5.215 2.043 ( 0.764 -11.326 0.000) 11.352 2.070 ( -2.398 -1.403 0.000) 2.778 2.227 ( 1.898 0.530 0.000) 1.970 2.243 ( -0.000 -1.084 0.000) 1.084 2.248 ( -0.211 -0.417 0.000) 0.467 2.296 ( -6.315 -2.047 0.000) 6.639 2.388 ( -3.523 -0.603 0.000) 3.574 2.397 ( -3.627 -2.380 0.000) 4.338 2.424 ( -1.316 -0.781 0.000) 1.530 2.425 ( -1.240 -3.951 0.000) 4.141 2.677 ( 9.344 2.238 0.000) 9.609 2.696 ( 2.669 4.247 0.000) 5.016 2.749 ( 1.675 0.595 0.000) 1.778 2.753 ( -1.543 -2.036 0.000) 2.555 2.800 ( -2.590 1.322 0.000) 2.908 2.818 ( 0.886 -1.973 0.000) 2.163 2.829 ( -4.669 0.112 0.000) 4.671 2.859 ( -1.876 -2.747 0.000) 3.327 2.963 ( 1.903 1.933 0.000) 2.712 2.988 ( 2.520 -0.659 0.000) 2.605 3.025 ( -4.640 0.354 0.000) 4.654 3.042 ( -2.312 -0.122 0.000) 2.315 3.074 ( 5.182 4.357 0.000) 6.770 3.135 ( -0.889 4.825 0.000) 4.906 3.181 ( 5.017 -5.531 0.000) 7.468 3.245 ( -0.648 -4.974 0.000) 5.016 3.271 ( 2.433 3.245 0.000) 4.056 3.369 ( 3.493 -5.185 0.000) 6.252 3.371 ( -8.269 3.869 0.000) 9.130 3.455 ( -5.786 -3.909 0.000) 6.983 3.479 ( 4.911 3.240 0.000) 5.884 3.544 ( 5.100 -3.221 0.000) 6.032 3.560 ( -3.520 3.388 0.000) 4.886 3.624 ( -3.259 -2.332 0.000) 4.008 3.803 ( 0.815 3.380 0.000) 3.477 3.833 ( -2.268 2.902 0.000) 3.684 3.853 ( 0.936 -1.604 0.000) 1.857 3.878 ( -1.758 -1.196 0.000) 2.127 4.078 ( 3.316 5.370 0.000) 6.311 4.152 ( -3.981 3.596 0.000) 5.364 4.170 ( 0.651 1.653 0.000) 1.776 4.175 ( -0.223 -3.731 0.000) 3.738 4.283 ( 0.617 -0.524 0.000) 0.809 4.289 ( 0.032 2.532 0.000) 2.533 4.359 ( 1.496 -6.423 0.000) 6.595 4.389 ( -1.186 -6.351 0.000) 6.461 4.502 ( 1.719 4.444 0.000) 4.765 4.525 ( -0.440 4.184 0.000) 4.207 4.600 ( 1.895 -4.152 0.000) 4.564 4.620 ( -0.013 -3.998 0.000) 3.998 5.223 ( -0.211 6.075 0.000) 6.078 5.233 ( -1.286 6.100 0.000) 6.234 5.334 ( -0.279 -4.129 0.000) 4.139 5.339 ( -0.810 -3.730 0.000) 3.816 7.549 ( -0.113 3.657 0.000) 3.659 7.552 ( -0.396 3.205 0.000) 3.229 7.603 ( -0.095 -1.347 0.000) 1.350 7.608 ( -0.625 -1.575 0.000) 1.694 8.602 ( 0.474 3.112 0.000) 3.148 8.606 ( 0.125 3.224 0.000) 3.226 8.709 ( 0.627 -7.123 0.000) 7.150 8.713 ( 0.186 -7.056 0.000) 7.058 9.635 ( 0.195 2.589 0.000) 2.597 9.639 ( -0.227 2.466 0.000) 2.477 9.694 ( -0.270 -3.173 0.000) 3.184 9.695 ( -0.336 -2.947 0.000) 2.966 10.368 ( 0.571 4.853 0.000) 4.887 10.370 ( 0.424 4.842 0.000) 4.860 10.436 ( 0.071 0.054 0.000) 0.089 10.437 ( -0.055 0.454 0.000) 0.457 10.454 ( 0.088 -1.325 0.000) 1.328 10.456 ( -0.037 -1.259 0.000) 1.259 10.467 ( 0.518 -2.833 0.000) 2.880 10.472 ( -0.062 -2.428 0.000) 2.429 11.012 ( 0.493 4.627 0.000) 4.654 11.030 ( -1.281 4.316 0.000) 4.502 11.096 ( 0.264 -3.411 0.000) 3.422 11.108 ( -0.904 -3.129 0.000) 3.257 13.930 ( 0.217 0.834 0.000) 0.861 13.937 ( -0.614 1.297 0.000) 1.435 13.940 ( 0.609 0.046 0.000) 0.611 13.958 ( -1.305 -0.415 0.000) 1.370 14.383 ( 0.319 7.095 0.000) 7.102 14.388 ( -0.222 7.285 0.000) 7.289 14.511 ( 0.655 -4.706 0.000) 4.752 14.518 ( -0.150 -4.870 0.000) 4.873 ======================= Grid point 35 (13/36) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.320 ( 0.000 0.000 15.081) 15.081 0.466 ( 0.000 0.000 22.602) 22.602 0.815 ( 0.000 0.000 -7.596) 7.596 0.922 ( 0.000 0.000 41.181) 41.181 1.333 ( 0.000 0.000 -13.995) 13.995 1.649 ( 0.000 0.000 0.742) 0.742 1.669 ( 0.000 0.000 -1.233) 1.233 1.806 ( 0.000 0.000 2.161) 2.161 1.846 ( 0.000 0.000 7.088) 7.088 1.918 ( 0.000 0.000 4.804) 4.804 1.962 ( 0.000 0.000 -2.835) 2.835 1.978 ( 0.000 0.000 -4.064) 4.064 2.203 ( 0.000 0.000 6.089) 6.089 2.272 ( 0.000 0.000 -10.074) 10.074 2.383 ( 0.000 0.000 -17.541) 17.541 2.404 ( 0.000 0.000 -2.576) 2.576 2.413 ( 0.000 0.000 3.770) 3.770 2.439 ( 0.000 0.000 3.557) 3.557 2.526 ( 0.000 0.000 3.984) 3.984 2.542 ( 0.000 0.000 -1.247) 1.247 2.572 ( 0.000 0.000 -1.123) 1.123 2.625 ( 0.000 0.000 -0.647) 0.647 2.659 ( 0.000 0.000 4.266) 4.266 2.709 ( 0.000 0.000 -5.254) 5.254 2.734 ( 0.000 0.000 -4.746) 4.746 2.844 ( 0.000 0.000 7.150) 7.150 2.966 ( 0.000 0.000 4.477) 4.477 2.999 ( 0.000 0.000 -2.625) 2.625 3.009 ( 0.000 0.000 1.456) 1.456 3.020 ( 0.000 0.000 4.179) 4.179 3.034 ( 0.000 0.000 -0.311) 0.311 3.088 ( 0.000 0.000 6.844) 6.844 3.123 ( 0.000 0.000 3.291) 3.291 3.143 ( 0.000 0.000 3.762) 3.762 3.156 ( 0.000 0.000 -7.096) 7.096 3.201 ( 0.000 0.000 -4.243) 4.243 3.256 ( 0.000 0.000 -7.232) 7.232 3.264 ( 0.000 0.000 -1.529) 1.529 3.367 ( 0.000 0.000 -4.145) 4.145 3.420 ( 0.000 0.000 -3.633) 3.633 3.535 ( 0.000 0.000 -5.051) 5.051 3.590 ( 0.000 0.000 -0.424) 0.424 3.643 ( 0.000 0.000 0.269) 0.269 3.719 ( 0.000 0.000 -2.494) 2.494 3.785 ( 0.000 0.000 1.755) 1.755 3.830 ( 0.000 0.000 0.690) 0.690 3.872 ( 0.000 0.000 -2.483) 2.483 3.937 ( 0.000 0.000 -4.209) 4.209 3.986 ( 0.000 0.000 4.339) 4.339 4.023 ( 0.000 0.000 1.339) 1.339 4.084 ( 0.000 0.000 -0.608) 0.608 4.120 ( 0.000 0.000 -1.934) 1.934 4.169 ( 0.000 0.000 2.486) 2.486 4.177 ( 0.000 0.000 8.190) 8.190 4.253 ( 0.000 0.000 -1.293) 1.293 4.473 ( 0.000 0.000 -4.166) 4.166 4.635 ( 0.000 0.000 2.093) 2.093 4.729 ( 0.000 0.000 -1.663) 1.663 4.852 ( 0.000 0.000 10.324) 10.324 5.053 ( 0.000 0.000 0.861) 0.861 5.093 ( 0.000 0.000 -0.623) 0.623 5.124 ( 0.000 0.000 -2.129) 2.129 5.394 ( 0.000 0.000 1.775) 1.775 5.547 ( 0.000 0.000 -3.703) 3.703 7.445 ( 0.000 0.000 0.807) 0.807 7.489 ( 0.000 0.000 -0.872) 0.872 7.633 ( 0.000 0.000 0.321) 0.321 7.649 ( 0.000 0.000 -0.310) 0.310 8.564 ( 0.000 0.000 0.147) 0.147 8.573 ( 0.000 0.000 -0.195) 0.195 8.941 ( 0.000 0.000 0.018) 0.018 8.943 ( 0.000 0.000 -0.025) 0.025 9.466 ( 0.000 0.000 0.552) 0.552 9.493 ( 0.000 0.000 -0.498) 0.498 9.796 ( 0.000 0.000 0.430) 0.430 9.820 ( 0.000 0.000 -0.466) 0.466 10.191 ( 0.000 0.000 0.318) 0.318 10.207 ( 0.000 0.000 -0.310) 0.310 10.423 ( 0.000 0.000 0.204) 0.204 10.432 ( 0.000 0.000 -0.168) 0.168 10.504 ( 0.000 0.000 0.170) 0.170 10.513 ( 0.000 0.000 -0.193) 0.193 10.598 ( 0.000 0.000 0.045) 0.045 10.600 ( 0.000 0.000 -0.039) 0.039 10.835 ( 0.000 0.000 0.739) 0.739 10.873 ( 0.000 0.000 -0.736) 0.736 11.166 ( 0.000 0.000 0.063) 0.063 11.169 ( 0.000 0.000 -0.051) 0.051 13.884 ( 0.000 0.000 0.094) 0.094 13.889 ( 0.000 0.000 -0.094) 0.094 13.916 ( 0.000 0.000 0.083) 0.083 13.924 ( 0.000 0.000 -0.205) 0.205 14.196 ( 0.000 0.000 0.226) 0.226 14.206 ( 0.000 0.000 -0.168) 0.168 14.535 ( 0.000 0.000 0.176) 0.176 14.544 ( 0.000 0.000 -0.197) 0.197 ======================= Grid point 36 (14/36) ======================= q-point: ( 0.14 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.452 ( 11.396 0.000 10.751) 15.667 0.819 ( 18.502 0.000 19.949) 27.208 0.866 ( 4.765 0.000 -6.589) 8.131 1.098 ( 24.217 0.000 24.441) 34.407 1.489 ( 14.923 0.000 -9.541) 17.713 1.596 ( -6.136 0.000 1.558) 6.330 1.615 ( -3.859 0.000 0.827) 3.947 1.800 ( 2.816 0.000 2.724) 3.918 1.922 ( 0.245 0.000 4.252) 4.259 1.941 ( 5.428 0.000 0.901) 5.502 2.005 ( 3.015 0.000 -3.303) 4.472 2.017 ( 5.001 0.000 -3.789) 6.274 2.150 ( -1.947 0.000 -0.578) 2.031 2.303 ( -8.010 0.000 1.331) 8.120 2.340 ( 2.396 0.000 -1.759) 2.973 2.356 ( -2.288 0.000 -5.144) 5.630 2.407 ( -2.152 0.000 -1.769) 2.786 2.449 ( 4.527 0.000 -2.944) 5.400 2.522 ( 1.069 0.000 2.273) 2.512 2.542 ( -0.044 0.000 -0.733) 0.734 2.628 ( 0.510 0.000 -0.605) 0.791 2.641 ( 4.728 0.000 0.688) 4.777 2.710 ( 4.636 0.000 -0.322) 4.648 2.712 ( -1.592 0.000 -3.227) 3.598 2.755 ( 0.729 0.000 -1.167) 1.375 2.822 ( -1.891 0.000 6.384) 6.658 2.917 ( -1.127 0.000 -0.446) 1.213 2.954 ( -2.888 0.000 4.114) 5.026 2.962 ( -2.826 0.000 0.928) 2.975 3.033 ( -0.556 0.000 3.310) 3.356 3.042 ( -1.218 0.000 2.034) 2.371 3.121 ( 2.997 0.000 -3.634) 4.710 3.131 ( -0.738 0.000 2.560) 2.664 3.160 ( -2.484 0.000 -6.803) 7.242 3.180 ( 2.930 0.000 -3.147) 4.299 3.218 ( 1.027 0.000 -3.044) 3.212 3.240 ( 0.027 0.000 -2.300) 2.300 3.248 ( -1.483 0.000 -1.315) 1.982 3.315 ( 0.329 0.000 -2.083) 2.109 3.435 ( 0.504 0.000 -2.859) 2.903 3.584 ( -0.971 0.000 -1.210) 1.551 3.605 ( -3.264 0.000 0.786) 3.357 3.623 ( 3.171 0.000 -3.920) 5.041 3.698 ( -0.911 0.000 -2.412) 2.579 3.810 ( 0.731 0.000 2.510) 2.614 3.813 ( -6.492 0.000 1.329) 6.627 3.934 ( -1.665 0.000 -1.972) 2.581 3.975 ( 2.891 0.000 -1.049) 3.075 3.986 ( 3.226 0.000 -0.763) 3.315 4.045 ( 3.379 0.000 -1.065) 3.542 4.075 ( 0.310 0.000 -3.734) 3.747 4.104 ( 1.364 0.000 -1.856) 2.303 4.184 ( 1.935 0.000 2.712) 3.332 4.234 ( 4.410 0.000 2.978) 5.322 4.257 ( 0.605 0.000 -0.552) 0.819 4.479 ( 0.736 0.000 -3.754) 3.826 4.632 ( -0.404 0.000 1.546) 1.598 4.703 ( -2.570 0.000 -1.304) 2.882 4.797 ( -5.453 0.000 9.615) 11.054 4.976 ( -11.412 0.000 5.752) 12.780 5.053 ( -0.031 0.000 0.718) 0.719 5.086 ( -0.631 0.000 -0.521) 0.819 5.395 ( 0.094 0.000 1.100) 1.104 5.459 ( -4.077 0.000 0.980) 4.193 7.448 ( 0.065 0.000 0.506) 0.511 7.484 ( -0.509 0.000 -0.756) 0.911 7.625 ( -0.762 0.000 0.267) 0.807 7.639 ( -1.028 0.000 -0.260) 1.060 8.564 ( -0.056 0.000 0.134) 0.145 8.572 ( -0.148 0.000 -0.172) 0.227 8.948 ( 0.603 0.000 0.019) 0.603 8.950 ( 0.704 0.000 -0.026) 0.704 9.482 ( 1.597 0.000 0.491) 1.671 9.507 ( 1.324 0.000 -0.458) 1.401 9.793 ( -0.333 0.000 0.402) 0.522 9.815 ( -0.534 0.000 -0.465) 0.708 10.194 ( 0.269 0.000 0.305) 0.407 10.209 ( 0.169 0.000 -0.290) 0.335 10.420 ( -0.198 0.000 0.151) 0.249 10.429 ( -0.336 0.000 -0.139) 0.364 10.494 ( -0.723 0.000 0.365) 0.810 10.504 ( -0.672 0.000 -0.071) 0.676 10.596 ( -0.199 0.000 0.015) 0.199 10.596 ( -0.337 0.000 -0.011) 0.337 10.832 ( 0.225 0.000 1.107) 1.130 10.905 ( 0.914 0.000 -2.764) 2.911 11.168 ( 0.115 0.000 0.115) 0.163 11.171 ( 0.267 0.000 -0.080) 0.279 13.886 ( 0.224 0.000 0.087) 0.240 13.891 ( 0.187 0.000 -0.088) 0.207 13.912 ( -0.168 0.000 0.266) 0.315 13.938 ( 0.179 0.000 -1.239) 1.252 14.197 ( 0.134 0.000 0.177) 0.222 14.205 ( -0.078 0.000 -0.127) 0.150 14.545 ( 1.043 0.000 0.282) 1.081 14.576 ( 1.826 0.000 -1.755) 2.533 ======================= Grid point 37 (15/36) ======================= q-point: ( 0.29 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.675 ( 11.090 0.000 6.858) 13.039 0.951 ( 2.906 0.000 -3.743) 4.739 1.077 ( 13.367 0.000 22.402) 26.087 1.490 ( -3.927 0.000 2.134) 4.470 1.534 ( -4.131 0.000 0.312) 4.143 1.674 ( 27.249 0.000 -0.076) 27.250 1.799 ( 12.696 0.000 -2.123) 12.873 1.876 ( 4.555 0.000 1.290) 4.734 1.902 ( 0.057 0.000 6.774) 6.774 2.020 ( 2.256 0.000 -1.502) 2.710 2.062 ( -1.425 0.000 -7.685) 7.816 2.087 ( 5.255 0.000 -3.385) 6.251 2.147 ( 1.762 0.000 -2.138) 2.771 2.243 ( 4.240 0.000 2.412) 4.878 2.327 ( -3.358 0.000 1.721) 3.774 2.355 ( -1.413 0.000 -7.423) 7.557 2.358 ( 1.884 0.000 5.864) 6.159 2.492 ( -2.231 0.000 -3.845) 4.445 2.539 ( 0.831 0.000 -1.633) 1.832 2.569 ( 3.084 0.000 2.658) 4.072 2.644 ( -3.440 0.000 1.220) 3.650 2.666 ( 4.106 0.000 -0.395) 4.125 2.716 ( 2.016 0.000 -0.932) 2.221 2.764 ( -0.576 0.000 -1.209) 1.339 2.797 ( 3.169 0.000 1.801) 3.645 2.808 ( 1.620 0.000 5.550) 5.781 2.882 ( -3.313 0.000 2.006) 3.873 2.916 ( -1.588 0.000 0.409) 1.640 2.939 ( 0.962 0.000 1.537) 1.813 3.013 ( -1.411 0.000 1.761) 2.257 3.015 ( -3.693 0.000 -4.807) 6.062 3.089 ( 0.694 0.000 -2.787) 2.873 3.106 ( -2.177 0.000 1.738) 2.786 3.177 ( -2.539 0.000 -1.628) 3.017 3.202 ( 3.443 0.000 -13.774) 14.198 3.209 ( -2.084 0.000 -2.492) 3.249 3.222 ( -1.450 0.000 -0.769) 1.641 3.259 ( 2.288 0.000 -0.634) 2.374 3.376 ( 4.147 0.000 -0.031) 4.147 3.452 ( 0.769 0.000 1.695) 1.861 3.552 ( -2.110 0.000 -2.559) 3.316 3.560 ( -0.763 0.000 2.492) 2.607 3.641 ( -8.951 0.000 4.468) 10.004 3.675 ( 1.053 0.000 -3.269) 3.434 3.695 ( 0.589 0.000 -2.368) 2.440 3.786 ( -3.303 0.000 2.326) 4.039 3.860 ( -5.387 0.000 -0.608) 5.421 3.917 ( -6.658 0.000 -2.707) 7.187 3.987 ( 1.087 0.000 3.379) 3.550 4.132 ( 4.703 0.000 -1.449) 4.921 4.132 ( 0.768 0.000 0.847) 1.143 4.151 ( 4.256 0.000 -2.066) 4.731 4.233 ( 2.528 0.000 1.457) 2.918 4.275 ( 0.968 0.000 0.075) 0.971 4.334 ( 5.064 0.000 -2.598) 5.692 4.505 ( 1.987 0.000 -3.024) 3.618 4.618 ( -1.107 0.000 0.502) 1.216 4.642 ( -3.497 0.000 -0.484) 3.531 4.674 ( -6.570 0.000 7.842) 10.231 4.799 ( -7.346 0.000 4.814) 8.782 5.052 ( -0.030 0.000 0.442) 0.443 5.072 ( -0.826 0.000 -0.250) 0.863 5.396 ( -0.027 0.000 0.445) 0.446 5.415 ( -1.171 0.000 0.257) 1.199 7.448 ( 0.010 0.000 0.326) 0.326 7.472 ( -0.733 0.000 -0.542) 0.911 7.608 ( -0.927 0.000 0.150) 0.939 7.616 ( -1.250 0.000 -0.150) 1.259 8.563 ( -0.014 0.000 0.097) 0.098 8.568 ( -0.176 0.000 -0.114) 0.210 8.961 ( 0.753 0.000 0.057) 0.755 8.965 ( 0.815 0.000 -0.109) 0.822 9.519 ( 2.005 0.000 0.324) 2.031 9.536 ( 1.499 0.000 -0.338) 1.536 9.786 ( -0.347 0.000 0.285) 0.450 9.801 ( -0.792 0.000 -0.327) 0.857 10.200 ( 0.420 0.000 0.248) 0.488 10.212 ( 0.134 0.000 -0.212) 0.251 10.416 ( -0.177 0.000 0.037) 0.181 10.421 ( -0.405 0.000 -0.069) 0.410 10.482 ( -0.540 0.000 0.160) 0.563 10.490 ( -0.755 0.000 -0.157) 0.771 10.589 ( -0.370 0.000 0.032) 0.371 10.591 ( -0.300 0.000 -0.031) 0.302 10.840 ( 0.597 0.000 0.874) 1.059 10.899 ( -1.078 0.000 -1.631) 1.955 11.170 ( 0.152 0.000 0.154) 0.216 11.176 ( 0.146 0.000 -0.098) 0.176 13.892 ( 0.295 0.000 0.064) 0.302 13.895 ( 0.207 0.000 -0.066) 0.217 13.909 ( -0.129 0.000 0.212) 0.249 13.929 ( -0.782 0.000 -0.694) 1.045 14.200 ( 0.111 0.000 0.085) 0.140 14.204 ( -0.090 0.000 -0.058) 0.107 14.568 ( 1.319 0.000 0.287) 1.350 14.598 ( 0.560 0.000 -1.081) 1.218 ======================= Grid point 38 (16/36) ======================= q-point: ( 0.43 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.849 ( 7.256 0.000 3.853) 8.216 0.948 ( -3.079 0.000 0.341) 3.098 1.356 ( 15.754 0.000 15.566) 22.147 1.460 ( 0.200 0.000 0.733) 0.760 1.478 ( -1.744 0.000 0.142) 1.749 1.648 ( -14.398 0.000 9.875) 17.459 1.958 ( 3.901 0.000 -0.493) 3.932 1.977 ( 6.006 0.000 -6.781) 9.058 2.018 ( -2.154 0.000 -1.953) 2.907 2.022 ( -0.416 0.000 -4.681) 4.699 2.157 ( 9.851 0.000 -8.334) 12.903 2.161 ( 3.442 0.000 -0.427) 3.468 2.234 ( -0.479 0.000 -1.156) 1.251 2.255 ( 3.233 0.000 -0.467) 3.267 2.293 ( -4.691 0.000 -6.797) 8.258 2.392 ( -7.139 0.000 -3.670) 8.027 2.420 ( 6.956 0.000 4.204) 8.128 2.457 ( 5.358 0.000 8.013) 9.639 2.593 ( 2.806 0.000 1.295) 3.091 2.611 ( 9.912 0.000 1.824) 10.079 2.646 ( 1.823 0.000 0.608) 1.922 2.720 ( -0.931 0.000 1.311) 1.608 2.737 ( 2.197 0.000 0.046) 2.197 2.746 ( 0.864 0.000 0.063) 0.867 2.787 ( -4.119 0.000 1.527) 4.393 2.847 ( 1.832 0.000 0.471) 1.892 2.876 ( -7.810 0.000 0.759) 7.847 2.894 ( 5.391 0.000 2.059) 5.771 2.913 ( 1.136 0.000 0.211) 1.156 2.979 ( -9.105 0.000 -2.591) 9.467 2.986 ( -0.599 0.000 2.044) 2.130 3.045 ( -4.402 0.000 2.240) 4.939 3.054 ( 1.206 0.000 -0.513) 1.311 3.119 ( -2.580 0.000 0.519) 2.631 3.171 ( -1.205 0.000 -1.559) 1.970 3.182 ( -2.100 0.000 -0.834) 2.260 3.297 ( 6.824 0.000 -13.891) 15.477 3.354 ( 5.193 0.000 -3.203) 6.101 3.419 ( -1.275 0.000 2.538) 2.840 3.441 ( 0.646 0.000 1.350) 1.497 3.487 ( -4.673 0.000 -4.394) 6.414 3.512 ( -3.698 0.000 -0.290) 3.709 3.587 ( 3.611 0.000 3.124) 4.774 3.686 ( -6.243 0.000 2.381) 6.681 3.710 ( 2.476 0.000 -2.648) 3.625 3.722 ( 2.111 0.000 -2.051) 2.943 3.774 ( -3.457 0.000 -1.100) 3.628 3.788 ( -6.026 0.000 -4.057) 7.264 4.037 ( 3.899 0.000 5.300) 6.580 4.108 ( -2.931 0.000 4.283) 5.190 4.213 ( 3.774 0.000 -0.533) 3.812 4.235 ( 3.632 0.000 -1.524) 3.939 4.256 ( -0.347 0.000 0.312) 0.467 4.280 ( -0.849 0.000 -0.280) 0.894 4.416 ( 4.379 0.000 1.490) 4.626 4.506 ( -3.994 0.000 3.129) 5.073 4.591 ( -1.336 0.000 0.055) 1.337 4.594 ( -1.237 0.000 -0.015) 1.237 4.611 ( 1.831 0.000 0.132) 1.836 4.684 ( -5.036 0.000 1.057) 5.145 5.053 ( 0.124 0.000 0.227) 0.259 5.059 ( -0.505 0.000 0.036) 0.506 5.396 ( 0.122 0.000 0.116) 0.169 5.401 ( -0.452 0.000 -0.024) 0.453 7.450 ( 0.276 0.000 0.056) 0.282 7.459 ( -0.609 0.000 -0.257) 0.661 7.595 ( -0.347 0.000 0.042) 0.349 7.597 ( -0.604 0.000 -0.047) 0.606 8.563 ( 0.072 0.000 0.036) 0.081 8.565 ( -0.137 0.000 -0.040) 0.143 8.973 ( 0.464 0.000 -0.012) 0.464 8.976 ( 0.227 0.000 -0.106) 0.251 9.549 ( 1.080 0.000 0.093) 1.084 9.556 ( 0.434 0.000 -0.145) 0.457 9.782 ( 0.035 0.000 0.097) 0.103 9.788 ( -0.555 0.000 -0.124) 0.569 10.208 ( 0.362 0.000 0.119) 0.381 10.213 ( -0.113 0.000 -0.060) 0.128 10.414 ( -0.039 0.000 0.001) 0.039 10.415 ( -0.206 0.000 -0.018) 0.206 10.475 ( -0.124 0.000 -0.018) 0.125 10.478 ( -0.429 0.000 -0.131) 0.449 10.584 ( -0.095 0.000 0.020) 0.098 10.586 ( -0.203 0.000 -0.026) 0.205 10.855 ( 0.931 0.000 0.295) 0.976 10.876 ( -1.277 0.000 -0.540) 1.386 11.174 ( 0.181 0.000 0.077) 0.196 11.176 ( -0.086 0.000 -0.035) 0.093 13.896 ( 0.176 0.000 0.023) 0.177 13.898 ( 0.044 0.000 -0.026) 0.051 13.908 ( 0.140 0.000 0.048) 0.148 13.915 ( -0.602 0.000 -0.233) 0.645 14.201 ( 0.053 0.000 0.021) 0.057 14.202 ( -0.054 0.000 -0.013) 0.056 14.590 ( 0.900 0.000 0.062) 0.902 14.601 ( -0.216 0.000 -0.382) 0.439 ======================= Grid point 42 (17/36) ======================= q-point: ( 0.00 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.577 ( 0.000 12.544 11.072) 16.732 0.768 ( 0.000 21.659 9.325) 23.581 1.046 ( 0.000 15.578 0.603) 15.590 1.052 ( 0.000 14.364 28.272) 31.711 1.365 ( 0.000 6.151 -11.389) 12.944 1.643 ( 0.000 -3.353 0.403) 3.377 1.721 ( 0.000 -4.194 5.790) 7.149 1.749 ( 0.000 0.200 0.888) 0.911 1.774 ( 0.000 -10.023 4.972) 11.189 1.902 ( 0.000 1.950 1.060) 2.220 1.961 ( 0.000 -1.101 -3.956) 4.106 2.008 ( 0.000 1.308 -5.023) 5.190 2.231 ( 0.000 -4.682 -12.043) 12.921 2.261 ( 0.000 5.198 0.065) 5.198 2.360 ( 0.000 -2.769 -12.855) 13.150 2.387 ( 0.000 -0.224 -1.779) 1.793 2.409 ( 0.000 -0.924 4.451) 4.546 2.492 ( 0.000 3.140 0.812) 3.243 2.521 ( 0.000 -2.431 -2.613) 3.569 2.583 ( 0.000 5.139 1.784) 5.439 2.584 ( 0.000 1.057 -0.399) 1.130 2.629 ( 0.000 1.508 -2.281) 2.734 2.661 ( 0.000 0.647 4.560) 4.606 2.722 ( 0.000 0.381 -3.922) 3.941 2.742 ( 0.000 0.526 -4.503) 4.533 2.894 ( 0.000 2.193 3.586) 4.203 2.931 ( 0.000 -2.590 3.490) 4.346 2.966 ( 0.000 -2.359 0.655) 2.448 2.993 ( 0.000 -0.618 2.186) 2.272 3.012 ( 0.000 -1.110 2.193) 2.458 3.038 ( 0.000 -0.601 0.643) 0.880 3.076 ( 0.000 0.378 -0.020) 0.378 3.080 ( 0.000 -0.788 2.184) 2.322 3.112 ( 0.000 1.436 5.900) 6.073 3.169 ( 0.000 1.083 -5.728) 5.829 3.223 ( 0.000 0.915 -1.167) 1.483 3.288 ( 0.000 1.368 0.847) 1.609 3.291 ( 0.000 -4.947 -3.276) 5.933 3.385 ( 0.000 -3.220 -3.723) 4.923 3.409 ( 0.000 2.599 -4.913) 5.558 3.469 ( 0.000 -4.393 2.703) 5.158 3.582 ( 0.000 0.481 -3.059) 3.096 3.614 ( 0.000 1.986 -1.871) 2.729 3.770 ( 0.000 1.757 -3.625) 4.029 3.843 ( 0.000 5.035 1.814) 5.352 3.854 ( 0.000 -0.156 -1.925) 1.931 3.896 ( 0.000 -2.478 3.254) 4.090 3.928 ( 0.000 2.155 2.808) 3.540 3.998 ( 0.000 1.592 -1.653) 2.295 4.032 ( 0.000 -1.733 -3.119) 3.568 4.070 ( 0.000 1.959 0.663) 2.068 4.119 ( 0.000 2.119 1.036) 2.359 4.171 ( 0.000 3.058 -2.168) 3.748 4.233 ( 0.000 1.910 -1.052) 2.180 4.284 ( 0.000 2.355 2.478) 3.419 4.446 ( 0.000 -3.197 -3.210) 4.530 4.562 ( 0.000 -6.082 2.248) 6.484 4.629 ( 0.000 -8.223 -1.032) 8.288 4.777 ( 0.000 -6.688 8.460) 10.784 4.791 ( 0.000 -13.951 11.636) 18.166 5.145 ( 0.000 4.647 -0.234) 4.652 5.202 ( 0.000 4.738 -3.231) 5.735 5.404 ( 0.000 0.516 0.614) 0.802 5.439 ( 0.000 -3.443 0.730) 3.520 7.483 ( 0.000 3.405 0.593) 3.456 7.515 ( 0.000 2.467 -0.650) 2.551 7.641 ( 0.000 0.352 0.546) 0.649 7.679 ( 0.000 0.267 -1.306) 1.333 8.560 ( 0.000 -0.227 0.236) 0.328 8.570 ( 0.000 -0.337 0.021) 0.337 8.837 ( 0.000 -8.127 0.014) 8.127 8.844 ( 0.000 -7.876 -0.175) 7.878 9.529 ( 0.000 4.877 0.269) 4.885 9.549 ( 0.000 4.308 -0.402) 4.326 9.775 ( 0.000 -1.927 0.265) 1.945 9.790 ( 0.000 -2.618 -0.329) 2.638 10.244 ( 0.000 3.191 0.046) 3.191 10.271 ( 0.000 4.068 -1.923) 4.500 10.428 ( 0.000 0.558 0.145) 0.577 10.435 ( 0.000 0.285 -0.107) 0.304 10.492 ( 0.000 -1.174 0.143) 1.183 10.492 ( 0.000 -1.362 0.417) 1.424 10.524 ( 0.000 -5.318 0.155) 5.320 10.533 ( 0.000 -4.602 -0.169) 4.605 10.915 ( 0.000 5.990 0.866) 6.053 10.952 ( 0.000 5.876 -0.669) 5.914 11.157 ( 0.000 -0.986 0.189) 1.004 11.166 ( 0.000 -0.388 -0.194) 0.434 13.896 ( 0.000 0.797 -0.602) 0.999 13.909 ( 0.000 0.420 -0.680) 0.800 13.956 ( 0.000 2.475 1.122) 2.718 14.062 ( 0.000 2.071 -5.597) 5.968 14.248 ( 0.000 4.088 -0.166) 4.092 14.270 ( 0.000 7.914 -3.234) 8.550 14.523 ( 0.000 -1.227 0.216) 1.246 14.534 ( 0.000 -1.050 -0.212) 1.072 ======================= Grid point 43 (18/36) ======================= q-point: ( 0.14 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.738 ( 10.893 16.327 5.421) 20.362 0.902 ( 12.814 9.484 15.828) 22.465 1.011 ( 3.226 12.487 2.188) 13.081 1.296 ( 18.097 15.723 13.827) 27.675 1.483 ( 11.101 1.205 -7.692) 13.559 1.654 ( -5.122 4.245 1.697) 6.865 1.678 ( 2.353 1.821 0.629) 3.041 1.786 ( 3.808 -5.004 1.597) 6.488 1.818 ( 3.551 -8.354 3.370) 9.683 1.916 ( 3.133 0.075 3.017) 4.350 1.993 ( 1.377 -1.616 -3.673) 4.243 2.026 ( 2.022 0.123 -4.660) 5.082 2.129 ( -3.940 -0.857 -1.468) 4.291 2.286 ( -0.140 -2.669 -5.769) 6.358 2.334 ( -4.457 2.026 -1.494) 5.119 2.381 ( -0.892 0.877 -4.117) 4.303 2.394 ( -1.276 -2.449 -1.526) 3.156 2.436 ( -3.191 1.508 -0.165) 3.533 2.531 ( 1.150 0.766 2.578) 2.924 2.592 ( 1.664 0.342 0.883) 1.914 2.606 ( 1.916 1.413 1.561) 2.846 2.654 ( 0.900 -1.030 -2.551) 2.895 2.694 ( 1.696 -0.018 -2.041) 2.654 2.731 ( 2.447 2.642 -2.312) 4.280 2.785 ( 2.802 1.942 -2.746) 4.377 2.850 ( -2.865 0.271 4.854) 5.643 2.915 ( -2.489 -0.475 0.837) 2.669 2.939 ( -0.717 -0.857 2.365) 2.616 2.957 ( -2.497 -0.314 1.573) 2.968 3.022 ( -0.441 -3.359 1.261) 3.615 3.036 ( -0.882 -0.001 0.523) 1.025 3.057 ( -0.816 0.514 1.648) 1.910 3.106 ( -2.230 -3.685 -4.992) 6.593 3.124 ( 0.580 -0.001 1.151) 1.288 3.165 ( 0.781 -0.353 -5.697) 5.761 3.227 ( 0.768 0.359 -2.994) 3.111 3.256 ( -2.465 0.095 1.079) 2.693 3.262 ( 2.869 -0.198 3.618) 4.622 3.395 ( 1.183 -1.766 -1.770) 2.765 3.433 ( 0.187 7.215 -4.162) 8.332 3.496 ( -0.040 -9.493 2.411) 9.794 3.585 ( 0.126 -0.333 -3.814) 3.831 3.630 ( 1.141 0.899 -1.939) 2.423 3.715 ( -3.597 -0.032 -2.092) 4.161 3.805 ( -4.888 1.340 1.735) 5.357 3.855 ( -0.657 5.284 0.206) 5.329 3.919 ( 0.861 -2.256 0.146) 2.419 3.947 ( 2.065 -0.429 2.600) 3.347 3.985 ( -1.609 0.479 0.385) 1.723 4.016 ( -0.194 -1.373 -1.791) 2.265 4.102 ( 2.332 1.741 -0.682) 2.989 4.142 ( 1.858 1.847 1.811) 3.185 4.203 ( 2.888 4.391 -2.904) 6.004 4.250 ( 0.883 0.827 -1.721) 2.104 4.333 ( 4.993 3.141 -0.210) 5.902 4.452 ( 0.779 -3.176 -2.889) 4.363 4.567 ( 0.301 -5.477 2.058) 5.859 4.618 ( -1.147 -6.836 -0.216) 6.935 4.729 ( -4.386 -6.547 8.202) 11.374 4.772 ( -2.086 -10.619 7.928) 13.415 5.137 ( -0.776 4.569 -0.233) 4.641 5.170 ( -2.605 6.056 -2.059) 6.907 5.401 ( -0.337 0.155 0.437) 0.573 5.423 ( -1.247 -2.107 0.506) 2.500 7.481 ( -0.159 3.213 0.515) 3.258 7.510 ( -0.490 2.450 -0.599) 2.569 7.633 ( -0.705 0.412 0.454) 0.934 7.661 ( -1.525 0.616 -0.755) 1.810 8.561 ( 0.147 -0.075 0.172) 0.239 8.570 ( -0.050 -0.099 -0.006) 0.111 8.845 ( 0.770 -8.148 0.003) 8.184 8.851 ( 0.676 -7.881 -0.130) 7.911 9.539 ( 1.009 4.389 0.274) 4.512 9.557 ( 0.830 3.902 -0.368) 4.007 9.770 ( -0.420 -2.000 0.235) 2.057 9.784 ( -0.590 -2.652 -0.295) 2.733 10.249 ( 0.419 3.437 -0.020) 3.462 10.259 ( -0.723 4.377 -0.675) 4.487 10.426 ( -0.171 0.596 0.110) 0.630 10.433 ( -0.261 0.343 -0.080) 0.439 10.484 ( -0.480 -0.874 0.312) 1.045 10.491 ( -0.318 -1.133 0.006) 1.177 10.527 ( 0.292 -4.927 0.127) 4.937 10.534 ( 0.120 -4.422 -0.134) 4.425 10.912 ( -0.209 5.844 0.884) 5.914 10.961 ( 0.334 4.706 -1.241) 4.878 11.156 ( -0.110 -1.218 0.227) 1.244 11.166 ( -0.055 -0.642 -0.205) 0.677 13.897 ( 0.149 0.775 -0.586) 0.983 13.907 ( -0.123 0.554 -0.636) 0.853 13.948 ( -0.695 2.415 1.128) 2.755 14.024 ( -3.030 3.029 -3.196) 5.345 14.248 ( 0.062 4.235 -0.138) 4.238 14.256 ( -0.740 6.406 -0.978) 6.522 14.533 ( 0.979 -1.292 0.258) 1.641 14.557 ( 1.550 -1.748 -1.060) 2.565 ======================= Grid point 44 (19/36) ======================= q-point: ( 0.29 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.929 ( 9.457 18.230 3.506) 20.834 1.092 ( 6.109 10.928 7.311) 14.498 1.182 ( 13.700 8.798 5.609) 17.220 1.521 ( -2.691 2.267 0.743) 3.596 1.539 ( -1.796 4.517 1.893) 5.216 1.745 ( 11.554 -3.125 -2.599) 12.248 1.807 ( 12.012 3.591 1.064) 12.582 1.855 ( 3.771 3.563 2.345) 5.693 1.941 ( 9.768 -5.092 1.431) 11.108 1.989 ( -0.077 -0.071 -2.003) 2.006 2.012 ( 4.328 -0.135 -0.606) 4.372 2.071 ( 2.374 -6.634 1.359) 7.176 2.126 ( 2.921 0.029 -2.714) 3.987 2.257 ( -1.762 0.315 -1.194) 2.152 2.263 ( -0.747 1.061 0.301) 1.332 2.356 ( -2.688 -2.792 0.341) 3.891 2.362 ( -0.644 -2.158 -2.250) 3.183 2.405 ( 0.112 -1.333 -3.155) 3.427 2.548 ( -0.167 -0.687 -0.198) 0.734 2.576 ( -3.481 -0.759 0.290) 3.575 2.633 ( 1.191 -1.623 2.016) 2.849 2.691 ( 1.357 -0.756 1.125) 1.918 2.736 ( 1.380 1.695 -0.827) 2.337 2.761 ( 2.965 -1.505 -3.657) 4.943 2.801 ( -2.366 3.559 0.539) 4.308 2.824 ( -0.063 1.899 2.190) 2.900 2.877 ( -2.133 -0.660 -0.071) 2.234 2.912 ( -1.948 -1.679 0.899) 2.724 2.928 ( 0.179 -0.591 1.798) 1.901 2.981 ( -3.343 -2.722 -1.537) 4.577 3.006 ( -0.254 -0.321 0.832) 0.927 3.040 ( -1.192 -1.046 -0.043) 1.587 3.075 ( 1.578 -0.872 -2.223) 2.862 3.154 ( -1.029 -0.968 -1.719) 2.225 3.204 ( 3.472 -0.148 -1.597) 3.825 3.224 ( -0.460 0.185 0.507) 0.709 3.261 ( 3.205 3.087 -7.454) 8.681 3.321 ( 1.521 1.737 3.194) 3.941 3.413 ( -0.077 -2.043 -0.252) 2.060 3.431 ( 0.232 4.435 -1.460) 4.675 3.474 ( -1.255 -4.768 0.740) 4.986 3.576 ( -1.882 -1.119 -0.791) 2.328 3.607 ( -3.542 -2.594 -0.182) 4.394 3.669 ( -0.832 -0.412 -2.533) 2.697 3.715 ( -2.887 3.114 1.665) 4.561 3.814 ( -3.572 2.431 -0.690) 4.376 3.903 ( -4.440 2.505 -0.726) 5.149 3.930 ( -3.349 0.448 0.737) 3.459 3.961 ( 2.904 -0.949 2.540) 3.973 4.079 ( 4.220 -0.687 -2.274) 4.842 4.137 ( 1.119 -0.881 1.539) 2.097 4.191 ( 3.374 3.701 1.265) 5.166 4.242 ( 1.019 0.047 -1.604) 1.901 4.268 ( 1.216 1.858 -0.407) 2.257 4.412 ( 2.425 1.205 -1.108) 2.926 4.483 ( 2.086 -2.493 -2.514) 4.109 4.563 ( -0.831 -4.608 1.787) 5.011 4.591 ( -1.652 -3.581 2.504) 4.671 4.636 ( -4.430 -3.334 3.628) 6.626 4.722 ( -2.891 -5.717 2.827) 7.002 5.120 ( -0.949 4.554 -0.154) 4.654 5.128 ( -1.580 5.775 -0.588) 6.016 5.393 ( -0.473 -0.555 0.200) 0.757 5.402 ( -0.935 -1.399 0.117) 1.686 7.478 ( -0.102 2.910 0.334) 2.931 7.499 ( -0.699 2.453 -0.440) 2.588 7.618 ( -0.829 0.560 0.259) 1.033 7.632 ( -1.455 0.798 -0.285) 1.684 8.565 ( 0.194 0.294 0.079) 0.361 8.569 ( 0.020 0.302 -0.052) 0.307 8.862 ( 0.922 -8.090 -0.040) 8.142 8.866 ( 0.778 -7.866 -0.078) 7.905 9.562 ( 1.307 3.312 0.206) 3.567 9.575 ( 0.944 3.020 -0.276) 3.176 9.761 ( -0.504 -2.189 0.160) 2.252 9.770 ( -0.788 -2.687 -0.202) 2.808 10.255 ( 0.304 4.457 0.050) 4.468 10.259 ( 0.522 4.035 -0.074) 4.069 10.423 ( -0.140 0.642 0.038) 0.658 10.427 ( -0.298 0.500 -0.023) 0.583 10.475 ( -0.416 -0.602 0.147) 0.746 10.482 ( -0.569 -0.736 -0.135) 0.940 10.534 ( 0.335 -4.075 0.068) 4.089 10.537 ( 0.173 -3.935 -0.065) 3.939 10.909 ( -0.001 5.222 0.743) 5.275 10.954 ( -0.979 4.326 -1.072) 4.563 11.153 ( -0.094 -1.634 0.230) 1.653 11.163 ( -0.233 -1.229 -0.183) 1.264 13.901 ( 0.252 0.740 -0.418) 0.887 13.908 ( 0.309 0.740 -0.454) 0.922 13.934 ( -0.796 1.977 0.908) 2.317 13.974 ( -2.208 2.411 -1.038) 3.430 14.249 ( 0.028 4.875 -0.092) 4.876 14.250 ( 0.006 4.778 -0.088) 4.778 14.555 ( 1.229 -1.463 0.240) 1.926 14.578 ( 0.671 -1.950 -0.789) 2.208 ======================= Grid point 45 (20/36) ======================= q-point: ( 0.43 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.083 ( 6.442 17.652 1.633) 18.862 1.153 ( -0.341 15.898 0.374) 15.906 1.440 ( 9.173 4.395 5.492) 11.560 1.461 ( -0.973 0.712 0.113) 1.211 1.505 ( 2.929 6.395 4.699) 8.459 1.732 ( -12.134 7.007 6.184) 15.316 1.902 ( 5.472 -4.801 0.421) 7.292 1.962 ( 2.004 -2.338 1.112) 3.274 2.002 ( 0.984 -0.187 -6.417) 6.494 2.036 ( -0.094 -0.773 -1.784) 1.946 2.128 ( 3.924 -2.705 -0.859) 4.843 2.158 ( 4.597 -3.520 -3.383) 6.706 2.198 ( 3.962 0.642 -3.323) 5.210 2.249 ( 2.427 -0.324 -0.181) 2.455 2.296 ( -2.541 -2.296 -4.479) 5.638 2.313 ( -1.673 -2.660 -0.316) 3.158 2.393 ( 3.479 -4.196 3.198) 6.320 2.424 ( -0.567 -3.132 -0.654) 3.249 2.522 ( 2.537 -6.593 0.241) 7.068 2.553 ( -0.032 -6.202 -0.051) 6.203 2.643 ( 3.527 1.040 0.526) 3.714 2.692 ( 0.653 0.287 1.757) 1.897 2.725 ( -2.937 0.945 0.069) 3.086 2.769 ( -3.446 -1.824 0.292) 3.910 2.805 ( 0.761 2.174 2.527) 3.419 2.828 ( -1.459 -0.966 -0.414) 1.798 2.846 ( 2.064 -3.199 -1.483) 4.086 2.889 ( -2.649 -0.686 0.946) 2.895 2.918 ( 2.962 1.863 -0.356) 3.517 2.974 ( -0.709 1.889 -1.231) 2.363 3.014 ( 0.350 1.525 1.129) 1.930 3.039 ( 2.604 0.640 2.100) 3.406 3.063 ( -3.436 -1.097 -1.136) 3.781 3.118 ( -3.158 0.967 3.298) 4.668 3.209 ( 0.028 2.566 -0.274) 2.581 3.238 ( -2.968 4.083 -0.469) 5.069 3.307 ( 3.098 -0.145 -2.358) 3.896 3.374 ( 2.832 1.939 -5.417) 6.412 3.384 ( 0.446 -2.591 1.888) 3.237 3.444 ( -0.240 -0.740 -2.967) 3.068 3.469 ( 0.626 1.117 1.265) 1.799 3.506 ( -3.134 -0.550 0.450) 3.213 3.605 ( 2.421 -2.080 -1.315) 3.452 3.657 ( -1.355 -2.507 -2.021) 3.494 3.687 ( -0.188 2.072 -0.201) 2.090 3.732 ( -4.658 2.971 0.430) 5.541 3.835 ( -1.210 3.353 -2.586) 4.403 3.863 ( -3.279 2.926 -1.553) 4.661 4.035 ( 4.419 0.430 3.283) 5.521 4.104 ( -2.115 0.340 1.440) 2.582 4.176 ( 3.301 -3.772 0.202) 5.017 4.224 ( -1.067 -2.471 -0.787) 2.804 4.267 ( 2.144 1.563 0.315) 2.672 4.286 ( 0.309 2.526 0.215) 2.554 4.444 ( 1.611 -0.228 1.162) 1.999 4.482 ( -2.115 -2.552 1.320) 3.568 4.543 ( -0.815 -3.050 1.814) 3.641 4.550 ( -1.741 -3.021 3.178) 4.718 4.619 ( 2.054 0.225 -1.925) 2.824 4.669 ( -2.803 -1.489 -0.556) 3.223 5.107 ( -0.287 4.622 0.021) 4.631 5.109 ( -0.532 4.727 -0.005) 4.756 5.386 ( -0.132 -1.153 0.035) 1.161 5.389 ( -0.433 -1.383 -0.039) 1.449 7.479 ( 0.205 2.677 0.084) 2.686 7.486 ( -0.556 2.526 -0.194) 2.594 7.607 ( -0.249 0.717 0.074) 0.762 7.611 ( -0.694 0.807 -0.081) 1.067 8.568 ( 0.140 0.589 0.004) 0.606 8.570 ( -0.029 0.591 -0.047) 0.593 8.876 ( 0.437 -7.958 -0.076) 7.970 8.877 ( 0.303 -7.895 -0.080) 7.901 9.583 ( 0.744 2.456 0.053) 2.566 9.588 ( 0.248 2.365 -0.128) 2.381 9.754 ( -0.124 -2.435 0.053) 2.439 9.758 ( -0.472 -2.625 -0.076) 2.668 10.263 ( 0.418 4.671 0.090) 4.690 10.266 ( 0.134 4.562 -0.023) 4.564 10.421 ( -0.032 0.681 0.023) 0.682 10.422 ( -0.146 0.640 0.016) 0.656 10.470 ( -0.089 -0.482 -0.012) 0.491 10.473 ( -0.372 -0.511 -0.122) 0.644 10.539 ( 0.166 -3.436 0.021) 3.441 10.540 ( 0.056 -3.443 -0.016) 3.443 10.914 ( 0.608 4.666 0.274) 4.714 10.932 ( -1.186 4.409 -0.412) 4.584 11.153 ( 0.127 -1.886 0.108) 1.894 11.158 ( -0.302 -1.736 -0.067) 1.764 13.908 ( 0.470 0.840 -0.007) 0.963 13.917 ( 0.011 0.721 0.032) 0.722 13.922 ( 0.113 1.677 0.066) 1.682 13.940 ( -1.383 1.647 -0.429) 2.193 14.250 ( 0.064 4.854 -0.001) 4.854 14.251 ( 0.016 4.739 -0.015) 4.739 14.575 ( 0.794 -1.643 0.045) 1.826 14.583 ( -0.083 -1.823 -0.302) 1.849 ======================= Grid point 49 (21/36) ======================= q-point: ( 0.00 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.920 ( 0.000 17.522 5.359) 18.324 1.043 ( 0.000 7.997 22.803) 24.165 1.257 ( 0.000 1.510 11.299) 11.400 1.284 ( 0.000 0.503 -5.321) 5.345 1.481 ( 0.000 -5.668 2.830) 6.336 1.502 ( 0.000 -4.839 3.458) 5.947 1.678 ( 0.000 10.523 1.823) 10.679 1.718 ( 0.000 1.392 2.791) 3.119 1.779 ( 0.000 1.310 -0.632) 1.454 1.883 ( 0.000 -6.284 -7.077) 9.465 1.979 ( 0.000 10.333 2.921) 10.738 2.039 ( 0.000 2.388 -6.713) 7.125 2.116 ( 0.000 -5.155 -10.391) 11.599 2.244 ( 0.000 -9.118 -1.322) 9.213 2.361 ( 0.000 4.338 -2.761) 5.143 2.384 ( 0.000 -0.422 -1.063) 1.143 2.387 ( 0.000 -0.103 1.559) 1.563 2.499 ( 0.000 -5.798 -5.556) 8.030 2.528 ( 0.000 0.691 -6.781) 6.816 2.570 ( 0.000 0.760 -3.746) 3.822 2.649 ( 0.000 2.544 0.410) 2.577 2.681 ( 0.000 1.225 1.264) 1.760 2.703 ( 0.000 3.928 1.815) 4.327 2.749 ( 0.000 0.982 -1.343) 1.664 2.772 ( 0.000 2.235 0.572) 2.307 2.828 ( 0.000 -3.876 2.293) 4.503 2.887 ( 0.000 -0.888 1.021) 1.353 2.920 ( 0.000 -3.573 0.063) 3.573 2.983 ( 0.000 -0.009 4.644) 4.644 3.046 ( 0.000 -4.843 2.875) 5.632 3.055 ( 0.000 1.751 1.531) 2.326 3.063 ( 0.000 2.254 1.763) 2.861 3.085 ( 0.000 1.422 -0.313) 1.456 3.131 ( 0.000 -3.782 -2.994) 4.824 3.167 ( 0.000 4.084 0.414) 4.105 3.227 ( 0.000 -0.543 1.148) 1.270 3.228 ( 0.000 0.955 3.865) 3.982 3.289 ( 0.000 -4.713 -2.538) 5.353 3.308 ( 0.000 -1.755 1.632) 2.397 3.311 ( 0.000 -0.482 2.035) 2.091 3.542 ( 0.000 4.087 -6.911) 8.029 3.628 ( 0.000 -2.132 -5.533) 5.930 3.645 ( 0.000 3.385 -2.166) 4.019 3.707 ( 0.000 -4.284 -4.069) 5.909 3.822 ( 0.000 -0.029 2.192) 2.192 3.858 ( 0.000 -1.896 1.045) 2.165 3.955 ( 0.000 1.231 5.385) 5.524 3.983 ( 0.000 -1.327 1.195) 1.786 4.037 ( 0.000 9.314 -1.136) 9.383 4.076 ( 0.000 5.807 -2.581) 6.354 4.173 ( 0.000 5.467 -1.870) 5.778 4.179 ( 0.000 3.283 1.851) 3.769 4.257 ( 0.000 0.888 -0.938) 1.292 4.261 ( 0.000 2.489 -4.325) 4.990 4.276 ( 0.000 -4.190 0.338) 4.203 4.310 ( 0.000 -8.589 -1.488) 8.717 4.449 ( 0.000 -3.860 2.954) 4.861 4.464 ( 0.000 -5.491 0.585) 5.522 4.598 ( 0.000 -4.150 7.131) 8.251 4.626 ( 0.000 -6.041 6.219) 8.670 5.263 ( 0.000 6.079 -0.012) 6.079 5.310 ( 0.000 5.097 -2.294) 5.590 5.372 ( 0.000 -4.039 0.138) 4.041 5.390 ( 0.000 -2.251 -0.893) 2.422 7.571 ( 0.000 4.503 0.130) 4.504 7.578 ( 0.000 3.140 -0.110) 3.142 7.631 ( 0.000 -1.508 0.462) 1.577 7.651 ( 0.000 -2.752 -0.371) 2.776 8.574 ( 0.000 2.226 0.250) 2.240 8.583 ( 0.000 2.272 -0.013) 2.272 8.670 ( 0.000 -6.922 0.164) 6.924 8.680 ( 0.000 -6.878 -0.195) 6.881 9.632 ( 0.000 4.690 0.034) 4.690 9.641 ( 0.000 4.243 -0.254) 4.251 9.720 ( 0.000 -3.244 -0.001) 3.244 9.721 ( 0.000 -3.834 -0.060) 3.835 10.323 ( 0.000 4.171 0.301) 4.182 10.346 ( 0.000 3.566 -0.690) 3.632 10.417 ( 0.000 -4.808 0.280) 4.816 10.429 ( 0.000 -4.304 -0.180) 4.308 10.444 ( 0.000 0.596 -0.041) 0.597 10.445 ( 0.000 0.861 -0.067) 0.864 10.467 ( 0.000 -0.983 0.309) 1.031 10.473 ( 0.000 -1.337 -0.032) 1.337 11.036 ( 0.000 5.152 0.661) 5.194 11.069 ( 0.000 4.826 -0.622) 4.866 11.119 ( 0.000 -2.796 0.457) 2.833 11.142 ( 0.000 -2.181 -0.446) 2.226 13.911 ( 0.000 0.560 -1.165) 1.293 13.916 ( 0.000 0.114 -0.992) 0.999 14.002 ( 0.000 1.891 1.246) 2.265 14.042 ( 0.000 -2.001 -0.727) 2.129 14.360 ( 0.000 5.818 -0.077) 5.818 14.407 ( 0.000 4.136 -2.614) 4.893 14.478 ( 0.000 -2.766 0.468) 2.805 14.498 ( 0.000 -2.433 -0.449) 2.475 ======================= Grid point 50 (22/36) ======================= q-point: ( 0.14 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.057 ( 12.531 14.661 2.682) 19.472 1.113 ( 7.243 9.019 18.434) 21.762 1.303 ( 5.384 11.502 -0.142) 12.701 1.417 ( 9.810 -3.846 2.335) 10.793 1.492 ( 3.887 -6.909 2.839) 8.421 1.578 ( 5.911 -10.654 3.522) 12.682 1.706 ( 2.690 4.585 6.375) 8.300 1.743 ( 2.368 3.593 -3.006) 5.249 1.779 ( 0.272 0.887 0.718) 1.173 1.886 ( 0.611 -5.968 -6.454) 8.812 2.023 ( 3.559 9.710 0.584) 10.359 2.041 ( 0.487 1.780 -5.637) 5.931 2.095 ( -0.648 -0.407 -6.742) 6.785 2.278 ( 2.825 -2.831 -1.270) 4.197 2.324 ( -3.154 0.103 0.840) 3.266 2.360 ( -1.771 0.326 1.565) 2.386 2.388 ( -0.041 -0.312 -2.352) 2.373 2.468 ( -3.019 -2.536 -2.178) 4.504 2.535 ( 0.063 1.037 -4.611) 4.727 2.614 ( -2.373 -2.785 -3.694) 5.200 2.624 ( 0.770 3.405 2.928) 4.556 2.642 ( -0.249 1.659 3.180) 3.595 2.705 ( -1.204 1.112 -3.667) 4.016 2.753 ( -0.471 -2.131 -3.105) 3.796 2.809 ( 2.861 0.008 0.137) 2.864 2.829 ( 1.800 -1.523 1.830) 2.985 2.893 ( -0.338 -1.011 0.084) 1.069 2.899 ( 0.457 -0.449 0.747) 0.984 2.944 ( -3.592 -0.509 2.950) 4.676 2.985 ( -5.436 -4.012 2.160) 7.093 3.047 ( -0.022 1.508 -2.206) 2.672 3.070 ( -0.556 2.062 0.778) 2.273 3.098 ( -1.728 1.955 -0.361) 2.634 3.133 ( 0.266 1.310 0.181) 1.349 3.146 ( 2.147 -1.341 1.967) 3.206 3.209 ( -0.567 -3.815 2.558) 4.628 3.252 ( -0.581 1.563 2.090) 2.674 3.289 ( 2.517 2.231 -2.198) 4.018 3.318 ( 0.839 -3.630 3.520) 5.125 3.365 ( 3.883 -2.537 0.448) 4.660 3.537 ( -0.833 2.493 -6.410) 6.927 3.587 ( -2.696 -1.278 -5.397) 6.166 3.651 ( -0.836 1.632 -1.970) 2.691 3.685 ( -2.045 -1.632 -2.893) 3.900 3.843 ( -1.638 0.594 2.472) 3.024 3.858 ( 2.282 -1.354 1.557) 3.077 3.928 ( -2.634 0.416 3.751) 4.602 3.954 ( -2.298 -2.132 0.457) 3.168 4.034 ( -0.138 8.442 -0.565) 8.462 4.079 ( 1.025 6.260 -2.354) 6.766 4.169 ( -0.189 2.906 -1.292) 3.186 4.209 ( 2.272 3.464 1.177) 4.306 4.252 ( -0.850 -1.493 -2.249) 2.830 4.268 ( 0.721 -0.278 0.351) 0.849 4.316 ( 2.434 -4.290 -1.604) 5.187 4.344 ( 3.509 -4.851 -2.164) 6.366 4.461 ( 1.458 -2.691 2.702) 4.083 4.493 ( 2.578 -4.018 1.361) 4.964 4.590 ( -0.782 -3.442 5.438) 6.483 4.616 ( -0.645 -5.151 4.860) 7.111 5.254 ( -0.864 6.066 -0.022) 6.127 5.293 ( -1.642 5.448 -1.929) 6.008 5.364 ( -0.784 -3.993 0.145) 4.072 5.380 ( -0.982 -2.551 -0.747) 2.833 7.566 ( -0.458 4.365 0.118) 4.391 7.573 ( -0.511 3.129 -0.116) 3.173 7.625 ( -0.566 -1.454 0.399) 1.610 7.642 ( -0.863 -2.443 -0.297) 2.608 8.579 ( 0.491 2.370 0.208) 2.430 8.588 ( 0.431 2.475 -0.057) 2.513 8.676 ( 0.690 -6.983 0.149) 7.019 8.687 ( 0.658 -6.923 -0.200) 6.957 9.632 ( 0.012 4.279 0.052) 4.280 9.641 ( -0.013 3.882 -0.245) 3.890 9.716 ( -0.477 -3.272 -0.019) 3.307 9.716 ( -0.511 -3.599 -0.036) 3.635 10.332 ( 0.919 4.334 0.202) 4.435 10.346 ( 0.145 4.077 -0.379) 4.097 10.425 ( 0.846 -4.530 0.211) 4.613 10.431 ( 0.230 -3.550 0.001) 3.557 10.443 ( -0.093 0.599 -0.037) 0.607 10.446 ( 0.168 0.245 -0.175) 0.345 10.465 ( -0.176 -0.901 0.286) 0.962 10.473 ( -0.055 -1.383 -0.113) 1.389 11.030 ( -0.576 5.068 0.668) 5.144 11.064 ( -0.533 4.558 -0.668) 4.637 11.114 ( -0.521 -2.949 0.462) 3.030 11.137 ( -0.554 -2.344 -0.442) 2.449 13.912 ( 0.148 0.542 -1.088) 1.224 13.916 ( 0.056 0.194 -0.918) 0.940 13.992 ( -0.991 1.714 1.166) 2.298 14.025 ( -1.634 -1.414 -0.477) 2.213 14.365 ( 0.424 6.046 -0.064) 6.061 14.397 ( -0.723 5.511 -1.708) 5.815 14.483 ( 0.571 -3.362 0.456) 3.441 14.505 ( 0.513 -3.319 -0.562) 3.405 ======================= Grid point 51 (23/36) ======================= q-point: ( 0.29 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.266 ( 8.846 12.495 4.485) 15.952 1.324 ( 12.063 9.232 4.334) 15.797 1.405 ( 5.571 12.186 -4.365) 14.092 1.548 ( 1.473 -1.644 1.062) 2.449 1.602 ( 6.467 -1.833 1.712) 6.936 1.707 ( 5.686 -5.314 2.892) 8.303 1.770 ( 5.884 -3.169 4.130) 7.856 1.801 ( 4.981 -4.903 2.002) 7.271 1.849 ( 7.079 -0.328 0.726) 7.123 1.914 ( 2.382 -4.271 -6.018) 7.754 2.021 ( -1.089 1.182 -4.413) 4.696 2.056 ( 0.660 -2.475 -3.337) 4.206 2.171 ( 4.019 6.242 1.488) 7.572 2.275 ( -2.317 -3.270 0.739) 4.076 2.305 ( -0.151 4.824 -4.135) 6.356 2.346 ( -2.141 4.598 1.123) 5.195 2.360 ( -3.969 3.937 1.467) 5.780 2.385 ( 0.457 -1.897 -0.715) 2.078 2.508 ( -7.666 -2.610 -3.274) 8.735 2.564 ( -3.375 -3.464 -0.060) 4.837 2.581 ( 1.365 -0.207 4.923) 5.112 2.651 ( -0.371 -4.702 0.525) 4.745 2.708 ( 1.784 -0.038 -3.590) 4.009 2.745 ( 0.167 -1.445 -1.613) 2.172 2.844 ( -1.388 0.144 -2.461) 2.829 2.859 ( 1.390 -0.991 -2.479) 3.010 2.877 ( -2.454 1.260 2.440) 3.683 2.891 ( -1.332 1.043 0.168) 1.700 2.924 ( 1.865 0.420 2.417) 3.082 2.947 ( 2.565 -1.143 1.145) 3.032 3.045 ( -0.075 3.310 1.644) 3.697 3.059 ( -0.893 2.823 0.474) 2.999 3.069 ( 0.244 0.021 -3.633) 3.641 3.139 ( -0.346 -1.474 3.662) 3.962 3.180 ( 1.061 -1.275 2.707) 3.175 3.212 ( 3.092 -1.871 2.714) 4.520 3.284 ( 1.871 -1.227 1.849) 2.902 3.311 ( 1.543 -3.797 -1.335) 4.311 3.371 ( 4.050 4.150 -1.321) 5.947 3.432 ( 2.338 -0.195 0.430) 2.385 3.508 ( -1.976 0.075 -4.352) 4.780 3.535 ( -2.741 -2.406 -3.903) 5.342 3.603 ( -3.579 2.838 0.033) 4.568 3.650 ( -1.684 -1.424 -1.807) 2.851 3.791 ( -2.675 2.900 1.018) 4.074 3.847 ( -4.793 -0.657 1.616) 5.101 3.885 ( -0.593 -0.091 -0.163) 0.621 3.926 ( -1.612 -1.245 0.374) 2.071 4.041 ( 1.223 6.676 0.557) 6.810 4.116 ( 2.249 3.214 -1.990) 4.399 4.159 ( -0.821 1.157 -1.399) 1.993 4.217 ( -2.722 -2.003 -2.096) 3.977 4.249 ( 1.986 1.612 0.957) 2.732 4.289 ( 1.423 -0.898 0.513) 1.759 4.352 ( 1.167 -4.387 0.308) 4.550 4.395 ( 1.203 -5.437 -1.129) 5.682 4.500 ( 2.408 0.679 1.866) 3.121 4.535 ( 1.089 -1.470 3.850) 4.263 4.582 ( 0.644 -1.172 0.364) 1.386 4.615 ( 0.445 -4.151 2.010) 4.633 5.235 ( -0.973 6.023 -0.020) 6.101 5.257 ( -1.908 5.909 -1.055) 6.299 5.347 ( -0.927 -4.018 0.105) 4.124 5.357 ( -1.327 -3.185 -0.406) 3.474 7.556 ( -0.515 4.015 0.087) 4.049 7.561 ( -0.648 3.143 -0.102) 3.211 7.612 ( -0.668 -1.366 0.246) 1.540 7.623 ( -1.045 -1.904 -0.171) 2.179 8.591 ( 0.686 2.735 0.100) 2.821 8.597 ( 0.518 2.889 -0.120) 2.938 8.693 ( 0.948 -7.082 0.079) 7.146 8.701 ( 0.768 -7.002 -0.202) 7.047 9.633 ( 0.060 3.350 0.065) 3.351 9.640 ( -0.087 3.086 -0.201) 3.094 9.704 ( -0.660 -3.413 -0.007) 3.476 9.705 ( -0.634 -3.027 -0.030) 3.092 10.354 ( 1.130 4.680 0.035) 4.815 10.355 ( 0.773 4.640 -0.009) 4.704 10.435 ( 0.167 -1.160 0.146) 1.181 10.440 ( 0.064 -0.134 0.195) 0.246 10.446 ( 0.715 -3.018 -0.162) 3.106 10.451 ( 0.345 -1.379 -0.198) 1.435 10.462 ( -0.040 -1.084 0.241) 1.111 10.471 ( -0.088 -1.588 -0.171) 1.600 11.018 ( -0.524 4.855 0.574) 4.917 11.048 ( -1.094 4.313 -0.594) 4.489 11.103 ( -0.507 -3.244 0.402) 3.308 11.123 ( -0.891 -2.745 -0.369) 2.909 13.917 ( 0.331 0.575 -0.754) 1.004 13.920 ( 0.414 0.284 -0.725) 0.882 13.969 ( -1.320 1.293 0.884) 2.048 13.989 ( -1.938 -0.529 -0.128) 2.013 14.374 ( 0.547 6.584 -0.025) 6.607 14.388 ( -0.231 6.808 -0.618) 6.840 14.498 ( 0.831 -4.168 0.265) 4.258 14.513 ( 0.330 -4.371 -0.398) 4.401 ======================= Grid point 52 (24/36) ======================= q-point: ( 0.43 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.405 ( 5.878 10.713 -0.548) 12.232 1.448 ( 2.999 8.534 -1.718) 9.208 1.499 ( 0.711 2.776 -3.502) 4.525 1.512 ( -3.592 3.265 -1.586) 5.107 1.726 ( 9.556 11.114 4.971) 15.477 1.824 ( 5.741 -0.024 3.233) 6.589 1.860 ( -0.530 2.661 2.945) 4.004 1.919 ( 0.669 -1.794 1.611) 2.502 1.933 ( 4.060 -5.482 0.245) 6.826 1.987 ( 4.220 -4.787 -2.018) 6.692 2.004 ( 0.591 -6.164 -2.067) 6.528 2.064 ( -1.101 -5.731 -0.840) 5.896 2.211 ( 0.779 1.443 -1.522) 2.237 2.228 ( 1.047 -0.762 -0.244) 1.318 2.260 ( -1.802 -0.719 -0.117) 1.944 2.282 ( -2.309 -0.628 -1.860) 3.030 2.350 ( -2.412 -1.532 -0.774) 2.960 2.360 ( -4.668 -0.945 -2.363) 5.317 2.398 ( -1.243 -2.624 -0.491) 2.945 2.445 ( -5.932 -3.710 -0.684) 7.030 2.658 ( 6.238 1.703 1.693) 6.684 2.708 ( 3.138 -1.174 0.787) 3.441 2.731 ( 0.577 -0.067 -1.193) 1.327 2.747 ( -1.559 -0.613 -1.791) 2.452 2.818 ( 1.089 1.495 -0.161) 1.856 2.830 ( -1.047 1.270 1.164) 2.016 2.853 ( -2.247 0.602 -2.000) 3.068 2.871 ( -2.125 -1.069 -0.515) 2.434 2.959 ( 2.501 2.177 1.838) 3.791 2.996 ( 2.135 -1.164 1.163) 2.695 3.019 ( -3.190 0.779 -0.365) 3.304 3.035 ( -1.994 -0.925 0.173) 2.205 3.107 ( 5.113 4.547 3.434) 7.656 3.182 ( 0.067 4.222 4.352) 6.064 3.216 ( 3.645 -4.339 3.108) 6.463 3.252 ( 1.399 0.763 1.442) 2.149 3.308 ( -0.325 -2.133 2.297) 3.152 3.343 ( 0.675 0.484 0.514) 0.976 3.393 ( -1.777 -0.188 -0.055) 1.788 3.451 ( -3.252 -0.858 -2.031) 3.929 3.486 ( 4.613 1.429 -1.601) 5.087 3.533 ( 1.549 1.141 0.110) 1.927 3.556 ( -0.326 0.610 -0.600) 0.915 3.611 ( -2.889 -2.209 -1.023) 3.778 3.768 ( -0.034 3.547 -2.144) 4.145 3.776 ( -1.896 1.590 -1.521) 2.905 3.844 ( -2.129 -1.750 -2.387) 3.646 3.871 ( -3.722 -2.100 -1.241) 4.451 4.083 ( 3.000 4.023 0.646) 5.060 4.135 ( -1.137 1.550 -1.210) 2.272 4.150 ( 0.096 0.662 -1.281) 1.445 4.163 ( -2.093 -1.828 -1.542) 3.178 4.290 ( 2.155 0.577 1.180) 2.524 4.311 ( 0.345 0.488 0.858) 1.046 4.366 ( 0.818 -5.273 0.601) 5.370 4.390 ( -1.279 -5.482 -0.264) 5.635 4.538 ( 1.236 2.863 1.871) 3.637 4.544 ( 0.289 2.196 2.779) 3.553 4.603 ( 1.121 -1.928 -0.198) 2.239 4.619 ( -0.324 -3.283 0.177) 3.304 5.223 ( -0.223 6.036 -0.003) 6.040 5.229 ( -0.917 6.054 -0.276) 6.129 5.334 ( -0.365 -4.100 -0.017) 4.116 5.337 ( -0.702 -3.822 -0.156) 3.889 7.549 ( -0.148 3.604 0.035) 3.608 7.551 ( -0.352 3.288 -0.040) 3.307 7.603 ( -0.188 -1.368 0.075) 1.383 7.607 ( -0.561 -1.530 -0.060) 1.630 8.602 ( 0.409 3.096 -0.027) 3.123 8.604 ( 0.144 3.171 -0.114) 3.176 8.708 ( 0.555 -7.110 -0.044) 7.132 8.711 ( 0.225 -7.070 -0.156) 7.075 9.635 ( 0.149 2.576 0.016) 2.580 9.638 ( -0.156 2.487 -0.097) 2.494 9.694 ( -0.280 -3.144 -0.007) 3.157 9.695 ( -0.329 -2.986 -0.027) 3.004 10.369 ( 0.560 4.857 0.065) 4.890 10.370 ( 0.447 4.850 0.008) 4.870 10.437 ( 0.094 0.243 0.145) 0.299 10.439 ( -0.062 0.679 0.151) 0.698 10.453 ( 0.054 -1.689 -0.142) 1.696 10.454 ( -0.035 -1.350 -0.178) 1.362 10.468 ( 0.428 -2.727 0.076) 2.761 10.471 ( 0.027 -2.476 -0.054) 2.476 11.015 ( 0.235 4.606 0.236) 4.618 11.027 ( -1.017 4.388 -0.245) 4.511 11.098 ( 0.090 -3.376 0.175) 3.382 11.106 ( -0.733 -3.174 -0.143) 3.260 13.926 ( 0.679 0.768 -0.204) 1.045 13.932 ( 0.728 0.402 -0.377) 0.913 13.946 ( -0.934 0.706 0.342) 1.219 13.956 ( -1.446 -0.105 -0.133) 1.456 14.383 ( 0.316 7.081 -0.004) 7.088 14.386 ( -0.052 7.215 -0.131) 7.216 14.511 ( 0.525 -4.687 0.036) 4.716 14.516 ( -0.025 -4.798 -0.172) 4.801 ======================= Grid point 70 (25/36) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.605 ( 0.000 0.000 -12.442) 12.442 0.605 ( 0.000 0.000 12.442) 12.442 0.916 ( 0.000 0.000 -20.813) 20.813 0.916 ( 0.000 0.000 20.813) 20.813 1.658 ( 0.000 0.000 -0.227) 0.227 1.658 ( 0.000 0.000 0.227) 0.227 1.711 ( 0.000 0.000 -27.350) 27.350 1.711 ( 0.000 0.000 27.350) 27.350 1.867 ( 0.000 0.000 -3.528) 3.528 1.867 ( 0.000 0.000 3.528) 3.528 2.051 ( 0.000 0.000 -9.575) 9.575 2.051 ( 0.000 0.000 9.575) 9.575 2.055 ( 0.000 0.000 -10.084) 10.084 2.055 ( 0.000 0.000 10.084) 10.084 2.323 ( 0.000 0.000 -5.270) 5.270 2.323 ( 0.000 0.000 5.270) 5.270 2.491 ( 0.000 0.000 -4.074) 4.074 2.491 ( 0.000 0.000 4.074) 4.074 2.534 ( 0.000 0.000 -3.592) 3.592 2.534 ( 0.000 0.000 3.592) 3.592 2.582 ( 0.000 0.000 -4.323) 4.323 2.582 ( 0.000 0.000 4.323) 4.323 2.648 ( 0.000 0.000 -3.010) 3.010 2.648 ( 0.000 0.000 3.010) 3.010 2.840 ( 0.000 0.000 -11.168) 11.168 2.840 ( 0.000 0.000 11.168) 11.168 2.977 ( 0.000 0.000 -4.914) 4.914 2.977 ( 0.000 0.000 4.914) 4.914 3.020 ( 0.000 0.000 -1.043) 1.043 3.020 ( 0.000 0.000 1.043) 1.043 3.090 ( 0.000 0.000 -6.787) 6.787 3.090 ( 0.000 0.000 6.787) 6.787 3.110 ( 0.000 0.000 -4.269) 4.269 3.110 ( 0.000 0.000 4.269) 4.269 3.201 ( 0.000 0.000 -1.509) 1.509 3.201 ( 0.000 0.000 1.509) 1.509 3.216 ( 0.000 0.000 -3.032) 3.032 3.216 ( 0.000 0.000 3.032) 3.032 3.343 ( 0.000 0.000 -2.146) 2.146 3.343 ( 0.000 0.000 2.146) 2.146 3.545 ( 0.000 0.000 -3.549) 3.549 3.545 ( 0.000 0.000 3.549) 3.549 3.667 ( 0.000 0.000 -2.141) 2.141 3.667 ( 0.000 0.000 2.141) 2.141 3.835 ( 0.000 0.000 -0.649) 0.649 3.835 ( 0.000 0.000 0.649) 0.649 3.843 ( 0.000 0.000 -3.981) 3.981 3.843 ( 0.000 0.000 3.981) 3.981 4.062 ( 0.000 0.000 -1.662) 1.662 4.062 ( 0.000 0.000 1.662) 1.662 4.064 ( 0.000 0.000 -3.349) 3.349 4.064 ( 0.000 0.000 3.349) 3.349 4.217 ( 0.000 0.000 -2.128) 2.128 4.217 ( 0.000 0.000 2.128) 2.128 4.349 ( 0.000 0.000 -7.716) 7.716 4.349 ( 0.000 0.000 7.716) 7.716 4.685 ( 0.000 0.000 -2.469) 2.469 4.685 ( 0.000 0.000 2.469) 2.469 5.039 ( 0.000 0.000 -6.733) 6.733 5.039 ( 0.000 0.000 6.733) 6.733 5.074 ( 0.000 0.000 -1.074) 1.074 5.074 ( 0.000 0.000 1.074) 1.074 5.457 ( 0.000 0.000 -4.300) 4.300 5.457 ( 0.000 0.000 4.300) 4.300 7.467 ( 0.000 0.000 -1.187) 1.187 7.467 ( 0.000 0.000 1.187) 1.187 7.641 ( 0.000 0.000 -0.447) 0.447 7.641 ( 0.000 0.000 0.447) 0.447 8.568 ( 0.000 0.000 -0.241) 0.241 8.568 ( 0.000 0.000 0.241) 0.241 8.942 ( 0.000 0.000 -0.030) 0.030 8.942 ( 0.000 0.000 0.030) 0.030 9.480 ( 0.000 0.000 -0.742) 0.742 9.480 ( 0.000 0.000 0.742) 0.742 9.808 ( 0.000 0.000 -0.634) 0.634 9.808 ( 0.000 0.000 0.634) 0.634 10.199 ( 0.000 0.000 -0.445) 0.445 10.199 ( 0.000 0.000 0.445) 0.445 10.428 ( 0.000 0.000 -0.264) 0.264 10.428 ( 0.000 0.000 0.264) 0.264 10.508 ( 0.000 0.000 -0.257) 0.257 10.508 ( 0.000 0.000 0.257) 0.257 10.599 ( 0.000 0.000 -0.060) 0.060 10.599 ( 0.000 0.000 0.060) 0.060 10.854 ( 0.000 0.000 -1.042) 1.042 10.854 ( 0.000 0.000 1.042) 1.042 11.167 ( 0.000 0.000 -0.081) 0.081 11.167 ( 0.000 0.000 0.081) 0.081 13.887 ( 0.000 0.000 -0.133) 0.133 13.887 ( 0.000 0.000 0.133) 0.133 13.919 ( 0.000 0.000 -0.205) 0.205 13.919 ( 0.000 0.000 0.205) 0.205 14.201 ( 0.000 0.000 -0.277) 0.277 14.201 ( 0.000 0.000 0.277) 0.277 14.539 ( 0.000 0.000 -0.262) 0.262 14.539 ( 0.000 0.000 0.262) 0.262 ======================= Grid point 72 (26/36) ======================= q-point: ( 0.14 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.683 ( 7.304 0.000 -10.802) 13.039 0.683 ( 7.304 0.000 10.802) 13.039 1.144 ( 19.581 0.000 -14.390) 24.300 1.144 ( 19.581 0.000 14.390) 24.300 1.621 ( -4.089 0.000 -0.540) 4.125 1.621 ( -4.089 0.000 0.540) 4.125 1.754 ( 5.231 0.000 -22.890) 23.480 1.754 ( 5.231 0.000 22.890) 23.480 1.880 ( 2.002 0.000 -4.711) 5.119 1.880 ( 2.002 0.000 4.711) 5.119 2.055 ( 0.550 0.000 -5.970) 5.995 2.055 ( 0.550 0.000 5.970) 5.995 2.082 ( 2.691 0.000 -10.074) 10.428 2.082 ( 2.691 0.000 10.074) 10.428 2.379 ( 4.004 0.000 -3.833) 5.543 2.379 ( 4.004 0.000 3.833) 5.543 2.417 ( -5.614 0.000 -5.449) 7.823 2.417 ( -5.614 0.000 5.449) 7.823 2.522 ( 0.819 0.000 -1.376) 1.602 2.522 ( 0.819 0.000 1.376) 1.602 2.646 ( 0.228 0.000 -2.446) 2.457 2.646 ( 0.228 0.000 2.446) 2.457 2.669 ( 3.844 0.000 -2.379) 4.521 2.669 ( 3.844 0.000 2.379) 4.521 2.830 ( 1.082 0.000 -7.284) 7.364 2.830 ( 1.082 0.000 7.284) 7.364 2.940 ( -2.965 0.000 -3.905) 4.903 2.940 ( -2.965 0.000 3.905) 4.903 3.026 ( -1.362 0.000 -2.065) 2.474 3.026 ( -1.362 0.000 2.065) 2.474 3.067 ( -3.057 0.000 -2.433) 3.907 3.067 ( -3.057 0.000 2.433) 3.907 3.106 ( -0.964 0.000 -3.851) 3.970 3.106 ( -0.964 0.000 3.851) 3.970 3.161 ( 0.040 0.000 -4.917) 4.917 3.161 ( 0.040 0.000 4.917) 4.917 3.215 ( -0.211 0.000 -2.053) 2.064 3.215 ( -0.211 0.000 2.053) 2.064 3.385 ( 2.417 0.000 -5.237) 5.768 3.385 ( 2.417 0.000 5.237) 5.768 3.576 ( 1.879 0.000 -2.809) 3.380 3.576 ( 1.879 0.000 2.809) 3.380 3.643 ( -1.631 0.000 -2.682) 3.139 3.643 ( -1.631 0.000 2.682) 3.139 3.869 ( 0.967 0.000 -3.381) 3.517 3.869 ( 0.967 0.000 3.381) 3.517 3.871 ( 1.953 0.000 -4.651) 5.044 3.871 ( 1.953 0.000 4.651) 5.044 4.024 ( -2.410 0.000 -2.305) 3.335 4.024 ( -2.410 0.000 2.305) 3.335 4.062 ( 0.903 0.000 -1.934) 2.134 4.062 ( 0.903 0.000 1.934) 2.134 4.232 ( 1.469 0.000 -1.885) 2.390 4.232 ( 1.469 0.000 1.885) 2.390 4.367 ( 1.705 0.000 -6.955) 7.161 4.367 ( 1.705 0.000 6.955) 7.161 4.669 ( -1.585 0.000 -1.889) 2.466 4.669 ( -1.585 0.000 1.889) 2.466 4.963 ( -7.212 0.000 -5.277) 8.937 4.963 ( -7.212 0.000 5.277) 8.937 5.071 ( -0.349 0.000 -0.915) 0.979 5.071 ( -0.349 0.000 0.915) 0.979 5.435 ( -1.676 0.000 -2.356) 2.891 5.435 ( -1.676 0.000 2.356) 2.891 7.465 ( -0.247 0.000 -1.019) 1.049 7.465 ( -0.247 0.000 1.019) 1.049 7.632 ( -0.897 0.000 -0.372) 0.972 7.632 ( -0.897 0.000 0.372) 0.972 8.567 ( -0.095 0.000 -0.217) 0.237 8.567 ( -0.095 0.000 0.217) 0.237 8.949 ( 0.650 0.000 -0.056) 0.652 8.949 ( 0.650 0.000 0.056) 0.652 9.495 ( 1.447 0.000 -0.671) 1.595 9.495 ( 1.447 0.000 0.671) 1.595 9.803 ( -0.434 0.000 -0.586) 0.729 9.803 ( -0.434 0.000 0.586) 0.729 10.201 ( 0.224 0.000 -0.421) 0.477 10.201 ( 0.224 0.000 0.421) 0.477 10.425 ( -0.282 0.000 -0.262) 0.385 10.425 ( -0.282 0.000 0.262) 0.385 10.500 ( -0.723 0.000 -0.258) 0.768 10.500 ( -0.723 0.000 0.258) 0.768 10.596 ( -0.269 0.000 -0.018) 0.269 10.596 ( -0.269 0.000 0.018) 0.269 10.861 ( 0.479 0.000 -1.708) 1.773 10.861 ( 0.479 0.000 1.708) 1.773 11.170 ( 0.204 0.000 -0.079) 0.218 11.170 ( 0.204 0.000 0.079) 0.218 13.889 ( 0.205 0.000 -0.124) 0.240 13.889 ( 0.205 0.000 0.124) 0.240 13.920 ( -0.039 0.000 -0.574) 0.575 13.920 ( -0.039 0.000 0.574) 0.575 14.202 ( 0.022 0.000 -0.217) 0.218 14.202 ( 0.022 0.000 0.217) 0.218 14.554 ( 1.293 0.000 -0.659) 1.451 14.554 ( 1.293 0.000 0.659) 1.451 ======================= Grid point 74 (27/36) ======================= q-point: ( 0.29 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.832 ( 7.231 0.000 -7.487) 10.409 0.832 ( 7.231 0.000 7.487) 10.409 1.486 ( 14.532 0.000 -15.588) 21.311 1.486 ( 14.532 0.000 15.588) 21.311 1.530 ( -4.472 0.000 -1.093) 4.604 1.530 ( -4.472 0.000 1.093) 4.604 1.899 ( 7.034 0.000 -7.611) 10.364 1.899 ( 7.034 0.000 7.611) 10.364 1.937 ( 2.985 0.000 -4.748) 5.608 1.937 ( 2.985 0.000 4.748) 5.608 2.088 ( 3.184 0.000 -2.622) 4.125 2.088 ( 3.184 0.000 2.622) 4.125 2.118 ( 0.208 0.000 -11.967) 11.969 2.118 ( 0.208 0.000 11.967) 11.969 2.363 ( 2.935 0.000 -6.465) 7.100 2.363 ( 2.935 0.000 6.465) 7.100 2.399 ( -2.528 0.000 -4.683) 5.322 2.399 ( -2.528 0.000 4.683) 5.322 2.567 ( 4.315 0.000 -4.350) 6.128 2.567 ( 4.315 0.000 4.350) 6.128 2.683 ( 3.593 0.000 -1.677) 3.965 2.683 ( 3.593 0.000 1.677) 3.965 2.685 ( -0.888 0.000 -4.053) 4.149 2.685 ( -0.888 0.000 4.053) 4.149 2.888 ( 1.888 0.000 -6.285) 6.562 2.888 ( 1.888 0.000 6.285) 6.562 2.901 ( -0.624 0.000 -2.619) 2.692 2.901 ( -0.624 0.000 2.619) 2.692 2.960 ( -3.980 0.000 -3.214) 5.116 2.960 ( -3.980 0.000 3.214) 5.116 3.005 ( -2.010 0.000 -4.211) 4.666 3.005 ( -2.010 0.000 4.211) 4.666 3.073 ( -2.054 0.000 -3.946) 4.449 3.073 ( -2.054 0.000 3.946) 4.449 3.200 ( -1.538 0.000 -1.439) 2.106 3.200 ( -1.538 0.000 1.439) 2.106 3.211 ( 3.355 0.000 -3.855) 5.111 3.211 ( 3.355 0.000 3.855) 5.111 3.416 ( 0.847 0.000 -4.233) 4.317 3.416 ( 0.847 0.000 4.233) 4.317 3.585 ( -0.954 0.000 -4.941) 5.032 3.585 ( -0.954 0.000 4.941) 5.032 3.629 ( 0.414 0.000 -3.743) 3.766 3.629 ( 0.414 0.000 3.743) 3.766 3.802 ( -7.530 0.000 -8.119) 11.073 3.802 ( -7.530 0.000 8.119) 11.073 3.833 ( -4.336 0.000 -2.028) 4.786 3.833 ( -4.336 0.000 2.028) 4.786 4.060 ( 4.121 0.000 -4.326) 5.974 4.060 ( 4.121 0.000 4.326) 5.974 4.120 ( 4.773 0.000 -0.597) 4.810 4.120 ( 4.773 0.000 0.597) 4.810 4.262 ( 1.337 0.000 -1.197) 1.795 4.262 ( 1.337 0.000 1.197) 1.795 4.412 ( 3.204 0.000 -5.859) 6.678 4.412 ( 3.204 0.000 5.859) 6.678 4.630 ( -2.327 0.000 -0.626) 2.410 4.630 ( -2.327 0.000 0.626) 2.410 4.807 ( -8.469 0.000 -3.753) 9.263 4.807 ( -8.469 0.000 3.753) 9.263 5.063 ( -0.411 0.000 -0.539) 0.678 5.063 ( -0.411 0.000 0.539) 0.678 5.410 ( -0.896 0.000 -0.718) 1.148 5.410 ( -0.896 0.000 0.718) 1.148 7.458 ( -0.356 0.000 -0.669) 0.758 7.458 ( -0.356 0.000 0.669) 0.758 7.612 ( -1.091 0.000 -0.213) 1.111 7.612 ( -1.091 0.000 0.213) 1.111 8.565 ( -0.089 0.000 -0.152) 0.176 8.565 ( -0.089 0.000 0.152) 0.176 8.963 ( 0.761 0.000 -0.120) 0.770 8.963 ( 0.761 0.000 0.120) 0.770 9.527 ( 1.735 0.000 -0.469) 1.797 9.527 ( 1.735 0.000 0.469) 1.797 9.793 ( -0.563 0.000 -0.420) 0.703 9.793 ( -0.563 0.000 0.420) 0.703 10.207 ( 0.286 0.000 -0.326) 0.433 10.207 ( 0.286 0.000 0.326) 0.433 10.419 ( -0.297 0.000 -0.170) 0.343 10.419 ( -0.297 0.000 0.170) 0.343 10.486 ( -0.721 0.000 -0.216) 0.753 10.486 ( -0.721 0.000 0.216) 0.753 10.590 ( -0.337 0.000 -0.045) 0.340 10.590 ( -0.337 0.000 0.045) 0.340 10.865 ( -0.007 0.000 -1.526) 1.526 10.865 ( -0.007 0.000 1.526) 1.526 11.173 ( 0.150 0.000 -0.140) 0.205 11.173 ( 0.150 0.000 0.140) 0.205 13.893 ( 0.251 0.000 -0.092) 0.267 13.893 ( 0.251 0.000 0.092) 0.267 13.916 ( -0.322 0.000 -0.522) 0.614 13.916 ( -0.322 0.000 0.522) 0.614 14.202 ( 0.002 0.000 -0.103) 0.103 14.202 ( 0.002 0.000 0.103) 0.103 14.578 ( 1.135 0.000 -0.720) 1.344 14.578 ( 1.135 0.000 0.720) 1.344 ======================= Grid point 76 (28/36) ======================= q-point: ( 0.43 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.925 ( 2.413 0.000 -2.790) 3.689 0.925 ( 2.413 0.000 2.790) 3.689 1.476 ( -1.148 0.000 -0.531) 1.265 1.476 ( -1.148 0.000 0.531) 1.265 1.706 ( 9.537 0.000 -16.252) 18.844 1.706 ( 9.537 0.000 16.252) 18.844 1.891 ( -6.232 0.000 -9.400) 11.278 1.891 ( -6.232 0.000 9.400) 11.278 1.968 ( 0.473 0.000 -1.930) 1.987 1.968 ( 0.473 0.000 1.930) 1.987 2.116 ( 0.165 0.000 -4.842) 4.845 2.116 ( 0.165 0.000 4.842) 4.845 2.178 ( 5.818 0.000 -2.174) 6.211 2.178 ( 5.818 0.000 2.174) 6.211 2.310 ( -5.845 0.000 -3.875) 7.013 2.310 ( -5.845 0.000 3.875) 7.013 2.518 ( 8.890 0.000 -2.677) 9.285 2.518 ( 8.890 0.000 2.677) 9.285 2.646 ( -2.500 0.000 -2.047) 3.231 2.646 ( -2.500 0.000 2.047) 3.231 2.703 ( 8.171 0.000 -4.366) 9.265 2.703 ( 8.171 0.000 4.366) 9.265 2.740 ( 1.671 0.000 -0.347) 1.707 2.740 ( 1.671 0.000 0.347) 1.707 2.838 ( -4.133 0.000 -2.937) 5.070 2.838 ( -4.133 0.000 2.937) 5.070 2.892 ( -3.912 0.000 -3.580) 5.303 2.892 ( -3.912 0.000 3.580) 5.303 2.915 ( 1.173 0.000 -0.344) 1.222 2.915 ( 1.173 0.000 0.344) 1.222 3.051 ( -0.007 0.000 -2.729) 2.729 3.051 ( -0.007 0.000 2.729) 2.729 3.054 ( 5.943 0.000 -3.558) 6.927 3.054 ( 5.943 0.000 3.558) 6.927 3.158 ( -2.352 0.000 -1.089) 2.592 3.158 ( -2.352 0.000 1.089) 2.592 3.213 ( -4.631 0.000 -7.211) 8.570 3.213 ( -4.631 0.000 7.211) 8.570 3.431 ( 1.315 0.000 -2.466) 2.794 3.431 ( 1.315 0.000 2.466) 2.794 3.543 ( -2.793 0.000 -2.216) 3.565 3.543 ( -2.793 0.000 2.216) 3.565 3.661 ( 2.996 0.000 -3.608) 4.689 3.661 ( 2.996 0.000 3.608) 4.689 3.693 ( -2.598 0.000 -3.554) 4.403 3.693 ( -2.598 0.000 3.554) 4.403 3.739 ( -4.983 0.000 -2.327) 5.499 3.739 ( -4.983 0.000 2.327) 5.499 4.113 ( 1.284 0.000 -2.430) 2.748 4.113 ( 1.284 0.000 2.430) 2.748 4.211 ( 4.139 0.000 -0.518) 4.171 4.211 ( 4.139 0.000 0.518) 4.171 4.268 ( -1.036 0.000 -0.711) 1.257 4.268 ( -1.036 0.000 0.711) 1.257 4.489 ( 4.341 0.000 -3.885) 5.825 4.489 ( 4.341 0.000 3.885) 5.825 4.593 ( -1.270 0.000 -0.091) 1.273 4.593 ( -1.270 0.000 0.091) 1.273 4.664 ( -6.026 0.000 -3.005) 6.733 4.664 ( -6.026 0.000 3.005) 6.733 5.057 ( -0.171 0.000 -0.163) 0.236 5.057 ( -0.171 0.000 0.163) 0.236 5.399 ( -0.255 0.000 -0.167) 0.304 5.399 ( -0.255 0.000 0.167) 0.304 7.453 ( -0.166 0.000 -0.234) 0.287 7.453 ( -0.166 0.000 0.234) 0.287 7.596 ( -0.476 0.000 -0.064) 0.480 7.596 ( -0.476 0.000 0.064) 0.480 8.564 ( -0.030 0.000 -0.055) 0.063 8.564 ( -0.030 0.000 0.055) 0.063 8.974 ( 0.332 0.000 -0.071) 0.340 8.974 ( 0.332 0.000 0.071) 0.340 9.552 ( 0.749 0.000 -0.169) 0.768 9.552 ( 0.749 0.000 0.169) 0.768 9.785 ( -0.258 0.000 -0.153) 0.300 9.785 ( -0.258 0.000 0.153) 0.300 10.211 ( 0.130 0.000 -0.127) 0.181 10.211 ( 0.130 0.000 0.127) 0.181 10.415 ( -0.118 0.000 -0.052) 0.129 10.415 ( -0.118 0.000 0.052) 0.129 10.475 ( -0.300 0.000 -0.080) 0.311 10.475 ( -0.300 0.000 0.080) 0.311 10.585 ( -0.151 0.000 -0.033) 0.155 10.585 ( -0.151 0.000 0.033) 0.155 10.864 ( -0.098 0.000 -0.563) 0.572 10.864 ( -0.098 0.000 0.563) 0.572 11.175 ( 0.043 0.000 -0.073) 0.085 11.175 ( 0.043 0.000 0.073) 0.085 13.897 ( 0.110 0.000 -0.035) 0.115 13.897 ( 0.110 0.000 0.035) 0.115 13.911 ( -0.186 0.000 -0.184) 0.261 13.911 ( -0.186 0.000 0.184) 0.261 14.202 ( -0.004 0.000 -0.025) 0.025 14.202 ( -0.004 0.000 0.025) 0.025 14.593 ( 0.412 0.000 -0.278) 0.498 14.593 ( 0.412 0.000 0.278) 0.498 ======================= Grid point 84 (29/36) ======================= q-point: ( 0.00 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.777 ( 0.000 12.899 -5.382) 13.976 0.777 ( 0.000 12.899 5.382) 13.976 1.125 ( 0.000 17.393 -8.933) 19.553 1.125 ( 0.000 17.393 8.933) 19.553 1.593 ( 0.000 -3.297 -11.082) 11.562 1.593 ( 0.000 -3.297 11.082) 11.562 1.808 ( 0.000 4.050 -5.186) 6.580 1.808 ( 0.000 4.050 5.186) 6.580 1.853 ( 0.000 -2.959 -1.845) 3.487 1.853 ( 0.000 -2.959 1.845) 3.487 1.977 ( 0.000 -4.112 -7.704) 8.733 1.977 ( 0.000 -4.112 7.704) 8.733 2.037 ( 0.000 -0.971 -12.472) 12.510 2.037 ( 0.000 -0.971 12.472) 12.510 2.334 ( 0.000 0.830 -4.268) 4.348 2.334 ( 0.000 0.830 4.268) 4.348 2.476 ( 0.000 -3.941 -2.594) 4.718 2.476 ( 0.000 -3.941 2.594) 4.718 2.539 ( 0.000 0.648 -3.558) 3.616 2.539 ( 0.000 0.648 3.558) 3.616 2.597 ( 0.000 2.583 -0.593) 2.651 2.597 ( 0.000 2.583 0.593) 2.651 2.663 ( 0.000 2.424 -0.384) 2.454 2.663 ( 0.000 2.424 0.384) 2.454 2.842 ( 0.000 0.387 -9.267) 9.275 2.842 ( 0.000 0.387 9.267) 9.275 2.974 ( 0.000 -2.401 -1.132) 2.655 2.974 ( 0.000 -2.401 1.132) 2.655 3.017 ( 0.000 -2.433 -0.761) 2.549 3.017 ( 0.000 -2.433 0.761) 2.549 3.043 ( 0.000 1.235 -1.101) 1.654 3.043 ( 0.000 1.235 1.101) 1.654 3.107 ( 0.000 0.287 -0.298) 0.414 3.107 ( 0.000 0.287 0.298) 0.414 3.205 ( 0.000 2.133 -0.485) 2.188 3.205 ( 0.000 2.133 0.485) 2.188 3.291 ( 0.000 -2.071 -4.204) 4.686 3.291 ( 0.000 -2.071 4.204) 4.686 3.340 ( 0.000 3.130 -3.118) 4.418 3.340 ( 0.000 3.130 3.118) 4.418 3.546 ( 0.000 0.137 -4.090) 4.092 3.546 ( 0.000 0.137 4.090) 4.092 3.636 ( 0.000 -2.761 -7.242) 7.751 3.636 ( 0.000 -2.761 7.242) 7.751 3.850 ( 0.000 5.151 -0.654) 5.192 3.850 ( 0.000 5.151 0.654) 5.192 3.960 ( 0.000 3.383 -1.581) 3.735 3.960 ( 0.000 3.383 1.581) 3.735 3.963 ( 0.000 -2.977 -3.221) 4.386 3.963 ( 0.000 -2.977 3.221) 4.386 4.109 ( 0.000 1.700 -1.937) 2.577 4.109 ( 0.000 1.700 1.937) 2.577 4.192 ( 0.000 -0.336 -2.462) 2.484 4.192 ( 0.000 -0.336 2.462) 2.484 4.364 ( 0.000 -0.194 -4.538) 4.543 4.364 ( 0.000 -0.194 4.538) 4.543 4.602 ( 0.000 -6.813 -1.622) 7.003 4.602 ( 0.000 -6.813 1.622) 7.003 4.893 ( 0.000 -10.457 -1.148) 10.520 4.893 ( 0.000 -10.457 1.148) 10.520 5.151 ( 0.000 5.026 -1.314) 5.195 5.151 ( 0.000 5.026 1.314) 5.195 5.427 ( 0.000 -1.827 -1.384) 2.292 5.427 ( 0.000 -1.827 1.384) 2.292 7.499 ( 0.000 2.942 -0.881) 3.071 7.499 ( 0.000 2.942 0.881) 3.071 7.656 ( 0.000 0.548 -0.927) 1.077 7.656 ( 0.000 0.548 0.927) 1.077 8.566 ( 0.000 -0.155 -0.347) 0.380 8.566 ( 0.000 -0.155 0.347) 0.380 8.840 ( 0.000 -8.046 -0.215) 8.049 8.840 ( 0.000 -8.046 0.215) 8.049 9.538 ( 0.000 4.515 -0.564) 4.550 9.538 ( 0.000 4.515 0.564) 4.550 9.782 ( 0.000 -2.282 -0.418) 2.320 9.782 ( 0.000 -2.282 0.418) 2.320 10.249 ( 0.000 3.828 -0.482) 3.858 10.249 ( 0.000 3.828 0.482) 3.858 10.432 ( 0.000 0.414 -0.183) 0.453 10.432 ( 0.000 0.414 0.183) 0.453 10.495 ( 0.000 -1.199 -0.097) 1.203 10.495 ( 0.000 -1.199 0.097) 1.203 10.529 ( 0.000 -4.996 -0.242) 5.002 10.529 ( 0.000 -4.996 0.242) 5.002 10.934 ( 0.000 5.916 -0.984) 5.997 10.934 ( 0.000 5.916 0.984) 5.997 11.161 ( 0.000 -0.693 -0.254) 0.738 11.161 ( 0.000 -0.693 0.254) 0.738 13.894 ( 0.000 0.387 -0.485) 0.621 13.894 ( 0.000 0.387 0.485) 0.621 13.985 ( 0.000 3.772 -2.046) 4.291 13.985 ( 0.000 3.772 2.046) 4.291 14.246 ( 0.000 4.719 -0.162) 4.722 14.246 ( 0.000 4.719 0.162) 4.722 14.528 ( 0.000 -1.137 -0.296) 1.175 14.528 ( 0.000 -1.137 0.296) 1.175 ======================= Grid point 86 (30/36) ======================= q-point: ( 0.14 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.863 ( 7.831 13.190 -5.890) 16.431 0.863 ( 7.831 13.190 5.890) 16.431 1.258 ( 11.767 10.725 -11.218) 19.477 1.258 ( 11.767 10.725 11.218) 19.477 1.619 ( 1.678 -1.379 -6.100) 6.475 1.619 ( 1.678 -1.379 6.100) 6.475 1.793 ( 0.128 3.107 -6.629) 7.322 1.793 ( 0.128 3.107 6.629) 7.322 1.880 ( 2.654 -2.134 -3.391) 4.807 1.880 ( 2.654 -2.134 3.391) 4.807 1.999 ( 2.285 -3.976 -6.698) 8.118 1.999 ( 2.285 -3.976 6.698) 8.118 2.078 ( 3.932 0.138 -11.276) 11.943 2.078 ( 3.932 0.138 11.276) 11.943 2.327 ( -0.209 -0.630 -2.933) 3.007 2.327 ( -0.209 -0.630 2.933) 3.007 2.425 ( -4.013 -1.356 -2.138) 4.745 2.425 ( -4.013 -1.356 2.138) 4.745 2.578 ( -0.580 3.156 -2.895) 4.322 2.578 ( -0.580 3.156 2.895) 4.322 2.622 ( 3.961 -2.162 -2.075) 4.966 2.622 ( 3.961 -2.162 2.075) 4.966 2.677 ( 2.034 1.617 -1.156) 2.844 2.677 ( 2.034 1.617 1.156) 2.844 2.835 ( -0.227 0.578 -6.050) 6.082 2.835 ( -0.227 0.578 6.050) 6.082 2.946 ( -2.555 -0.004 -2.535) 3.599 2.946 ( -2.555 -0.004 2.535) 3.599 2.990 ( -2.227 -4.738 -2.247) 5.697 2.990 ( -2.227 -4.738 2.247) 5.697 3.052 ( -1.547 0.453 -0.433) 1.669 3.052 ( -1.547 0.453 0.433) 1.669 3.082 ( -1.285 -0.008 -2.098) 2.460 3.082 ( -1.285 -0.008 2.098) 2.460 3.157 ( -0.441 1.848 -2.808) 3.390 3.157 ( -0.441 1.848 2.808) 3.390 3.311 ( -0.676 3.103 -4.856) 5.802 3.311 ( -0.676 3.103 4.856) 5.802 3.374 ( 3.329 -0.291 -4.401) 5.526 3.374 ( 3.329 -0.291 4.401) 5.526 3.555 ( 0.059 -2.513 -1.290) 2.825 3.555 ( 0.059 -2.513 1.290) 2.825 3.628 ( -0.766 -1.192 -4.861) 5.063 3.628 ( -0.766 -1.192 4.861) 5.063 3.842 ( -1.232 3.097 -1.531) 3.668 3.842 ( -1.232 3.097 1.531) 3.668 3.958 ( 0.676 -2.095 -2.481) 3.317 3.958 ( 0.676 -2.095 2.481) 3.317 3.972 ( -0.761 2.299 -1.736) 2.980 3.972 ( -0.761 2.299 1.736) 2.980 4.131 ( 2.957 3.332 -2.837) 5.281 4.131 ( 2.957 3.332 2.837) 5.281 4.203 ( 0.945 0.065 -2.840) 2.993 4.203 ( 0.945 0.065 2.840) 2.993 4.383 ( 1.950 -0.350 -3.567) 4.081 4.383 ( 1.950 -0.350 3.567) 4.081 4.601 ( -0.186 -5.566 -1.223) 5.702 4.601 ( -0.186 -5.566 1.223) 5.702 4.841 ( -5.030 -9.281 -1.540) 10.668 4.841 ( -5.030 -9.281 1.540) 10.668 5.139 ( -1.084 5.147 -0.714) 5.308 5.139 ( -1.084 5.147 0.714) 5.308 5.417 ( -0.891 -1.399 -0.911) 1.892 5.417 ( -0.891 -1.399 0.911) 1.892 7.495 ( -0.336 2.860 -0.795) 2.988 7.495 ( -0.336 2.860 0.795) 2.988 7.646 ( -0.975 0.599 -0.717) 1.351 7.646 ( -0.975 0.599 0.717) 1.351 8.566 ( 0.018 -0.009 -0.270) 0.270 8.566 ( 0.018 -0.009 0.270) 0.270 8.848 ( 0.728 -8.045 -0.203) 8.080 8.848 ( 0.728 -8.045 0.203) 8.080 9.548 ( 0.927 4.086 -0.511) 4.220 9.548 ( 0.927 4.086 0.511) 4.220 9.777 ( -0.501 -2.332 -0.373) 2.415 9.777 ( -0.501 -2.332 0.373) 2.415 10.250 ( 0.191 3.921 -0.202) 3.931 10.250 ( 0.191 3.921 0.202) 3.931 10.430 ( -0.221 0.471 -0.184) 0.551 10.430 ( -0.221 0.471 0.184) 0.551 10.489 ( -0.493 -0.984 -0.202) 1.119 10.489 ( -0.493 -0.984 0.202) 1.119 10.531 ( 0.211 -4.705 -0.187) 4.714 10.531 ( 0.211 -4.705 0.187) 4.714 10.934 ( -0.066 5.513 -1.278) 5.660 10.934 ( -0.066 5.513 1.278) 5.660 11.161 ( -0.071 -0.935 -0.266) 0.975 11.161 ( -0.071 -0.935 0.266) 0.975 13.895 ( 0.111 0.422 -0.369) 0.572 13.895 ( 0.111 0.422 0.369) 0.572 13.975 ( -0.992 3.280 -1.618) 3.790 13.975 ( -0.992 3.280 1.618) 3.790 14.247 ( 0.072 4.652 -0.080) 4.653 14.247 ( 0.072 4.652 0.080) 4.653 14.541 ( 1.135 -1.339 -0.543) 1.837 14.541 ( 1.135 -1.339 0.543) 1.837 ======================= Grid point 88 (31/36) ======================= q-point: ( 0.29 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.023 ( 7.966 14.216 -5.288) 17.133 1.023 ( 7.966 14.216 5.288) 17.133 1.447 ( 5.019 1.019 -8.972) 10.330 1.447 ( 5.019 1.019 8.972) 10.330 1.631 ( 2.387 4.797 -6.811) 8.666 1.631 ( 2.387 4.797 6.811) 8.666 1.861 ( 4.717 -2.081 -3.615) 6.296 1.861 ( 4.717 -2.081 3.615) 6.296 1.946 ( 4.012 -0.950 -2.577) 4.863 1.946 ( 4.012 -0.950 2.577) 4.863 2.064 ( 4.396 -3.568 -4.180) 7.037 2.064 ( 4.396 -3.568 4.180) 7.037 2.153 ( 2.708 3.134 -7.470) 8.541 2.153 ( 2.708 3.134 7.470) 8.541 2.333 ( -5.126 -1.606 -1.465) 5.569 2.333 ( -5.126 -1.606 1.465) 5.569 2.359 ( 4.578 -2.071 -3.727) 6.256 2.359 ( 4.578 -2.071 3.727) 6.256 2.546 ( -1.582 -0.859 -2.005) 2.695 2.546 ( -1.582 -0.859 2.005) 2.695 2.685 ( -0.371 -0.517 -1.960) 2.061 2.685 ( -0.371 -0.517 1.960) 2.061 2.713 ( 3.485 0.466 -0.760) 3.597 2.713 ( 3.485 0.466 0.760) 3.597 2.830 ( -1.657 -2.877 -2.861) 4.383 2.830 ( -1.657 -2.877 2.861) 4.383 2.898 ( -1.489 -0.610 -3.342) 3.709 2.898 ( -1.489 -0.610 3.342) 3.709 2.964 ( -0.869 -0.162 -0.931) 1.284 2.964 ( -0.869 -0.162 0.931) 1.284 3.008 ( -0.189 0.909 -1.540) 1.798 3.008 ( -0.189 0.909 1.540) 1.798 3.083 ( 0.309 1.327 -3.171) 3.451 3.083 ( 0.309 1.327 3.171) 3.451 3.181 ( 1.914 1.802 -0.958) 2.798 3.181 ( 1.914 1.802 0.958) 2.798 3.305 ( 0.387 3.057 -6.014) 6.758 3.305 ( 0.387 3.057 6.014) 6.758 3.411 ( 0.210 0.354 -3.628) 3.651 3.411 ( 0.210 0.354 3.628) 3.651 3.538 ( -1.395 -4.848 -2.738) 5.740 3.538 ( -1.395 -4.848 2.738) 5.740 3.615 ( -0.420 -0.566 -0.960) 1.191 3.615 ( -0.420 -0.566 0.960) 1.191 3.778 ( -4.883 1.785 -3.053) 6.029 3.778 ( -4.883 1.785 3.053) 6.029 3.910 ( -4.278 2.506 -1.649) 5.225 3.910 ( -4.278 2.506 1.649) 5.225 4.021 ( 3.986 -0.296 -3.264) 5.160 4.021 ( 3.986 -0.296 3.264) 5.160 4.186 ( 1.854 -1.198 -3.000) 3.725 4.186 ( 1.854 -1.198 3.000) 3.725 4.234 ( 2.590 2.955 -2.433) 4.622 4.234 ( 2.590 2.955 2.433) 4.622 4.431 ( 2.783 -0.491 -2.322) 3.657 4.431 ( 2.783 -0.491 2.322) 3.657 4.592 ( -0.821 -2.908 -0.859) 3.141 4.592 ( -0.821 -2.908 0.859) 3.141 4.729 ( -6.132 -6.217 -2.579) 9.105 4.729 ( -6.132 -6.217 2.579) 9.105 5.119 ( -0.873 4.862 -0.202) 4.944 5.119 ( -0.873 4.862 0.202) 4.944 5.399 ( -0.849 -1.164 -0.348) 1.482 5.399 ( -0.849 -1.164 0.348) 1.482 7.488 ( -0.404 2.721 -0.555) 2.807 7.488 ( -0.404 2.721 0.555) 2.807 7.625 ( -1.116 0.694 -0.373) 1.367 7.625 ( -1.116 0.694 0.373) 1.367 8.567 ( 0.075 0.312 -0.148) 0.354 8.567 ( 0.075 0.312 0.148) 0.354 8.863 ( 0.839 -8.001 -0.138) 8.046 8.863 ( 0.839 -8.001 0.138) 8.046 9.568 ( 1.124 3.137 -0.361) 3.352 9.568 ( 1.124 3.137 0.361) 3.352 9.765 ( -0.639 -2.440 -0.254) 2.535 9.765 ( -0.639 -2.440 0.254) 2.535 10.257 ( 0.487 4.242 -0.133) 4.272 10.257 ( 0.487 4.242 0.133) 4.272 10.425 ( -0.218 0.594 -0.121) 0.644 10.425 ( -0.218 0.594 0.121) 0.644 10.479 ( -0.563 -0.663 -0.191) 0.890 10.479 ( -0.563 -0.663 0.191) 0.890 10.536 ( 0.254 -4.014 -0.096) 4.023 10.536 ( 0.254 -4.014 0.096) 4.023 10.930 ( -0.419 4.926 -1.193) 5.085 10.930 ( -0.419 4.926 1.193) 5.085 11.158 ( -0.162 -1.435 -0.258) 1.467 11.158 ( -0.162 -1.435 0.258) 1.467 13.900 ( 0.440 0.523 -0.263) 0.733 13.900 ( 0.440 0.523 0.263) 0.733 13.952 ( -1.263 2.364 -0.959) 2.847 13.952 ( -1.263 2.364 0.959) 2.847 14.249 ( 0.121 4.666 -0.034) 4.667 14.249 ( 0.121 4.666 0.034) 4.667 14.563 ( 1.063 -1.599 -0.570) 2.003 14.563 ( 1.063 -1.599 0.570) 2.003 ======================= Grid point 90 (32/36) ======================= q-point: ( 0.43 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.132 ( 3.136 15.775 -2.313) 16.249 1.132 ( 3.136 15.775 2.313) 16.249 1.453 ( -1.144 -0.838 -0.987) 1.728 1.453 ( -1.144 -0.838 0.987) 1.728 1.751 ( 7.818 3.671 -13.557) 16.075 1.751 ( 7.818 3.671 13.557) 16.075 1.888 ( -2.623 -0.435 -6.032) 6.593 1.888 ( -2.623 -0.435 6.032) 6.593 1.981 ( -0.144 0.905 -0.500) 1.044 1.981 ( -0.144 0.905 0.500) 1.044 2.135 ( 2.137 -1.191 -0.826) 2.582 2.135 ( 2.137 -1.191 0.826) 2.582 2.180 ( 0.741 1.026 -3.242) 3.481 2.180 ( 0.741 1.026 3.242) 3.481 2.273 ( -0.734 -1.836 -2.292) 3.027 2.273 ( -0.734 -1.836 2.292) 3.027 2.456 ( 3.443 -7.358 -0.542) 8.142 2.456 ( 3.443 -7.358 0.542) 8.142 2.527 ( -0.996 -7.360 -1.870) 7.659 2.527 ( -0.996 -7.360 1.870) 7.659 2.690 ( 1.978 0.933 -3.450) 4.085 2.690 ( 1.978 0.933 3.450) 4.085 2.728 ( -1.429 -1.330 -0.936) 2.165 2.728 ( -1.429 -1.330 0.936) 2.165 2.825 ( 1.203 -2.128 -0.577) 2.511 2.825 ( 1.203 -2.128 0.577) 2.511 2.869 ( -1.136 -1.415 -2.840) 3.371 2.869 ( -1.136 -1.415 2.840) 3.371 2.947 ( -0.847 3.689 -1.671) 4.138 2.947 ( -0.847 3.689 1.671) 4.138 3.020 ( -0.483 -0.408 -1.256) 1.407 3.020 ( -0.483 -0.408 1.256) 1.407 3.132 ( 5.799 4.487 -6.218) 9.614 3.132 ( 5.799 4.487 6.218) 9.614 3.208 ( 0.924 2.904 -0.837) 3.161 3.208 ( 0.924 2.904 0.837) 3.161 3.279 ( -5.268 5.472 -4.898) 9.038 3.279 ( -5.268 5.472 4.898) 9.038 3.409 ( 1.136 -2.047 -1.782) 2.942 3.409 ( 1.136 -2.047 1.782) 2.942 3.519 ( -0.709 -2.010 -2.946) 3.637 3.519 ( -0.709 -2.010 2.946) 3.637 3.609 ( -0.469 -1.997 -2.126) 2.954 3.609 ( -0.469 -1.997 2.126) 2.954 3.717 ( -0.389 2.065 -2.771) 3.478 3.717 ( -0.389 2.065 2.771) 3.478 3.818 ( -4.445 3.579 -2.044) 6.061 3.818 ( -4.445 3.579 2.044) 6.061 4.084 ( 2.095 -0.791 -2.024) 3.019 4.084 ( 2.095 -0.791 2.024) 3.019 4.204 ( 0.265 -4.068 -1.367) 4.300 4.204 ( 0.265 -4.068 1.367) 4.300 4.280 ( 1.604 3.149 -0.808) 3.625 4.280 ( 1.604 3.149 0.808) 3.625 4.473 ( 1.240 -2.870 -1.379) 3.417 4.473 ( 1.240 -2.870 1.379) 3.417 4.582 ( 0.569 -0.977 -1.842) 2.161 4.582 ( 0.569 -0.977 1.842) 2.161 4.631 ( -3.988 -1.702 -3.273) 5.433 4.631 ( -3.988 -1.702 3.273) 5.433 5.108 ( -0.290 4.550 -0.088) 4.560 5.108 ( -0.290 4.550 0.088) 4.560 5.387 ( -0.340 -1.322 -0.092) 1.368 5.387 ( -0.340 -1.322 0.092) 1.368 7.482 ( -0.175 2.644 -0.200) 2.657 7.482 ( -0.175 2.644 0.200) 2.657 7.609 ( -0.474 0.763 -0.110) 0.905 7.609 ( -0.474 0.763 0.110) 0.905 8.568 ( 0.044 0.567 -0.047) 0.571 8.568 ( 0.044 0.567 0.047) 0.571 8.875 ( 0.360 -7.946 -0.047) 7.954 8.875 ( 0.360 -7.946 0.047) 7.954 9.585 ( 0.494 2.401 -0.132) 2.455 9.585 ( 0.494 2.401 0.132) 2.455 9.756 ( -0.294 -2.530 -0.090) 2.549 9.756 ( -0.294 -2.530 0.090) 2.549 10.265 ( 0.283 4.618 -0.086) 4.628 10.265 ( 0.283 4.618 0.086) 4.628 10.422 ( -0.083 0.692 -0.038) 0.698 10.422 ( -0.083 0.692 0.038) 0.698 10.470 ( -0.254 -0.493 -0.075) 0.559 10.470 ( -0.254 -0.493 0.075) 0.559 10.539 ( 0.111 -3.437 -0.027) 3.438 10.539 ( 0.111 -3.437 0.027) 3.438 10.922 ( -0.254 4.587 -0.472) 4.618 10.922 ( -0.254 4.587 0.472) 4.618 11.156 ( -0.090 -1.813 -0.115) 1.819 11.156 ( -0.090 -1.813 0.115) 1.819 13.911 ( 0.759 0.771 -0.311) 1.126 13.911 ( 0.759 0.771 0.311) 1.126 13.930 ( -1.067 1.626 -0.517) 2.013 13.930 ( -1.067 1.626 0.517) 2.013 14.251 ( 0.059 4.768 -0.016) 4.769 14.251 ( 0.059 4.768 0.016) 4.769 14.577 ( 0.403 -1.700 -0.220) 1.761 14.577 ( 0.403 -1.700 0.220) 1.761 ======================= Grid point 98 (33/36) ======================= q-point: ( 0.00 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.098 ( 0.000 16.012 -10.274) 19.025 1.098 ( 0.000 16.012 10.274) 19.025 1.397 ( 0.000 2.329 -3.262) 4.008 1.397 ( 0.000 2.329 3.262) 4.008 1.507 ( 0.000 -3.343 -1.105) 3.521 1.507 ( 0.000 -3.343 1.105) 3.521 1.718 ( 0.000 -5.577 -6.632) 8.665 1.718 ( 0.000 -5.577 6.632) 8.665 1.857 ( 0.000 0.984 -9.324) 9.376 1.857 ( 0.000 0.984 9.324) 9.376 1.908 ( 0.000 -2.338 -9.597) 9.877 1.908 ( 0.000 -2.338 9.597) 9.877 2.129 ( 0.000 7.989 -9.889) 12.713 2.129 ( 0.000 7.989 9.889) 12.713 2.355 ( 0.000 1.425 -1.882) 2.361 2.355 ( 0.000 1.425 1.882) 2.361 2.403 ( 0.000 -2.709 -1.045) 2.904 2.403 ( 0.000 -2.709 1.045) 2.904 2.447 ( 0.000 -6.998 -2.496) 7.430 2.447 ( 0.000 -6.998 2.496) 7.430 2.690 ( 0.000 2.972 -0.831) 3.086 2.690 ( 0.000 2.972 0.831) 3.086 2.735 ( 0.000 3.608 -1.371) 3.859 2.735 ( 0.000 3.608 1.371) 3.859 2.848 ( 0.000 -0.483 -3.851) 3.881 2.848 ( 0.000 -0.483 3.851) 3.881 2.888 ( 0.000 -2.142 -0.469) 2.193 2.888 ( 0.000 -2.142 0.469) 2.193 3.040 ( 0.000 2.238 -1.065) 2.478 3.040 ( 0.000 2.238 1.065) 2.478 3.077 ( 0.000 0.884 -1.178) 1.473 3.077 ( 0.000 0.884 1.178) 1.473 3.102 ( 0.000 -0.948 -0.829) 1.259 3.102 ( 0.000 -0.948 0.829) 1.259 3.209 ( 0.000 -3.290 -2.645) 4.221 3.209 ( 0.000 -3.290 2.645) 4.221 3.253 ( 0.000 3.008 -0.423) 3.037 3.253 ( 0.000 3.008 0.423) 3.037 3.362 ( 0.000 -2.621 -0.495) 2.668 3.362 ( 0.000 -2.621 0.495) 2.668 3.511 ( 0.000 -1.866 -3.771) 4.208 3.511 ( 0.000 -1.866 3.771) 4.208 3.628 ( 0.000 1.104 -2.174) 2.438 3.628 ( 0.000 1.104 2.174) 2.438 3.853 ( 0.000 -2.549 -1.050) 2.757 3.853 ( 0.000 -2.549 1.050) 2.757 4.014 ( 0.000 4.464 -0.728) 4.523 4.014 ( 0.000 4.464 0.728) 4.523 4.037 ( 0.000 4.724 -1.284) 4.895 4.037 ( 0.000 4.724 1.284) 4.895 4.165 ( 0.000 2.710 -2.477) 3.671 4.165 ( 0.000 2.710 2.477) 3.671 4.229 ( 0.000 2.557 -1.549) 2.990 4.229 ( 0.000 2.557 1.549) 2.990 4.289 ( 0.000 -6.522 -0.677) 6.557 4.289 ( 0.000 -6.522 0.677) 6.557 4.483 ( 0.000 -3.064 -0.217) 3.072 4.483 ( 0.000 -3.064 0.217) 3.072 4.688 ( 0.000 -7.014 -0.845) 7.065 4.688 ( 0.000 -7.014 0.845) 7.065 5.272 ( 0.000 5.929 -1.106) 6.032 5.272 ( 0.000 5.929 1.106) 6.032 5.377 ( 0.000 -3.542 -0.362) 3.561 5.377 ( 0.000 -3.542 0.362) 3.561 7.574 ( 0.000 3.825 -0.217) 3.831 7.574 ( 0.000 3.825 0.217) 3.831 7.641 ( 0.000 -2.016 -0.534) 2.086 7.641 ( 0.000 -2.016 0.534) 2.086 8.580 ( 0.000 2.172 -0.288) 2.191 8.580 ( 0.000 2.172 0.288) 2.191 8.675 ( 0.000 -6.814 -0.289) 6.820 8.675 ( 0.000 -6.814 0.289) 6.820 9.635 ( 0.000 4.458 -0.264) 4.465 9.635 ( 0.000 4.458 0.264) 4.465 9.720 ( 0.000 -3.527 -0.019) 3.527 9.720 ( 0.000 -3.527 0.019) 3.527 10.332 ( 0.000 4.101 -0.582) 4.143 10.332 ( 0.000 4.101 0.582) 4.143 10.423 ( 0.000 -4.626 -0.327) 4.638 10.423 ( 0.000 -4.626 0.327) 4.638 10.444 ( 0.000 0.624 -0.001) 0.624 10.444 ( 0.000 0.624 0.001) 0.624 10.471 ( 0.000 -1.067 -0.147) 1.077 10.471 ( 0.000 -1.067 0.147) 1.077 11.053 ( 0.000 4.961 -0.895) 5.041 11.053 ( 0.000 4.961 0.895) 5.041 11.131 ( 0.000 -2.478 -0.629) 2.556 11.131 ( 0.000 -2.478 0.629) 2.556 13.900 ( 0.000 0.166 -0.227) 0.281 13.900 ( 0.000 0.166 0.227) 0.281 14.024 ( 0.000 0.524 -0.955) 1.089 14.024 ( 0.000 0.524 0.955) 1.089 14.368 ( 0.000 5.370 -1.022) 5.466 14.368 ( 0.000 5.370 1.022) 5.466 14.488 ( 0.000 -2.651 -0.490) 2.696 14.488 ( 0.000 -2.651 0.490) 2.696 ======================= Grid point 100 (34/36) ======================= q-point: ( 0.14 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.176 ( 7.118 15.930 -7.649) 19.051 1.176 ( 7.118 15.930 7.649) 19.051 1.441 ( 3.570 0.806 -9.859) 10.517 1.441 ( 3.570 0.806 9.859) 10.517 1.553 ( 5.264 -2.874 -6.064) 8.528 1.553 ( 5.264 -2.874 6.064) 8.528 1.737 ( 2.316 -6.962 -6.413) 9.745 1.737 ( 2.316 -6.962 6.413) 9.745 1.855 ( -0.438 2.019 -5.221) 5.614 1.855 ( -0.438 2.019 5.221) 5.614 1.911 ( 1.326 -3.691 -6.155) 7.298 1.911 ( 1.326 -3.691 6.155) 7.298 2.196 ( 5.280 9.467 -7.986) 13.464 2.196 ( 5.280 9.467 7.986) 13.464 2.355 ( -1.330 0.032 -3.550) 3.792 2.355 ( -1.330 0.032 3.550) 3.792 2.370 ( -0.367 -1.351 -1.182) 1.832 2.370 ( -0.367 -1.351 1.182) 1.832 2.519 ( 4.772 -6.166 -3.613) 8.593 2.519 ( 4.772 -6.166 3.613) 8.593 2.665 ( -2.851 3.715 -1.701) 4.982 2.665 ( -2.851 3.715 1.701) 4.982 2.707 ( -2.071 -0.003 -2.391) 3.163 2.707 ( -2.071 -0.003 2.391) 3.163 2.845 ( -2.177 0.259 -2.471) 3.303 2.845 ( -2.177 0.259 2.471) 3.303 2.895 ( 2.249 -2.429 -1.294) 3.555 2.895 ( 2.249 -2.429 1.294) 3.555 2.980 ( -3.228 2.548 -1.916) 4.536 2.980 ( -3.228 2.548 1.916) 4.536 3.036 ( -3.054 -2.092 -1.703) 4.075 3.036 ( -3.054 -2.092 1.703) 4.075 3.141 ( 0.667 4.197 -2.192) 4.782 3.141 ( 0.667 4.197 2.192) 4.782 3.178 ( 1.169 0.215 -1.447) 1.872 3.178 ( 1.169 0.215 1.447) 1.872 3.312 ( 1.455 -0.902 -3.438) 3.841 3.312 ( 1.455 -0.902 3.438) 3.841 3.347 ( -0.020 -3.847 -3.923) 5.494 3.347 ( -0.020 -3.847 3.923) 5.494 3.507 ( -0.556 -0.692 -1.926) 2.121 3.507 ( -0.556 -0.692 1.926) 2.121 3.625 ( -0.523 0.414 -1.392) 1.543 3.625 ( -0.523 0.414 1.392) 1.543 3.866 ( 0.973 -1.055 -0.206) 1.450 3.866 ( 0.973 -1.055 0.206) 1.450 3.971 ( -4.010 0.873 -0.702) 4.163 3.971 ( -4.010 0.873 0.702) 4.163 4.042 ( 0.929 6.705 -1.241) 6.881 4.042 ( 0.929 6.705 1.241) 6.881 4.173 ( 0.138 0.944 -2.752) 2.913 4.173 ( 0.138 0.944 2.752) 2.913 4.255 ( 1.648 1.520 -1.611) 2.761 4.255 ( 1.648 1.520 1.611) 2.761 4.312 ( 2.703 -4.824 -0.908) 5.604 4.312 ( 2.703 -4.824 0.908) 5.604 4.507 ( 2.257 -2.233 -0.896) 3.298 4.507 ( 2.257 -2.233 0.896) 3.298 4.662 ( -2.444 -6.031 -0.840) 6.561 4.662 ( -2.444 -6.031 0.840) 6.561 5.261 ( -1.012 5.983 -0.913) 6.137 5.261 ( -1.012 5.983 0.913) 6.137 5.369 ( -0.782 -3.586 -0.346) 3.686 5.369 ( -0.782 -3.586 0.346) 3.686 7.569 ( -0.492 3.748 -0.200) 3.785 7.569 ( -0.492 3.748 0.200) 3.785 7.634 ( -0.714 -1.867 -0.456) 2.050 7.634 ( -0.714 -1.867 0.456) 2.050 8.584 ( 0.411 2.360 -0.266) 2.410 8.584 ( 0.411 2.360 0.266) 2.410 8.681 ( 0.657 -6.890 -0.286) 6.927 8.681 ( 0.657 -6.890 0.286) 6.927 9.635 ( 0.015 4.062 -0.256) 4.070 9.635 ( 0.015 4.062 0.256) 4.070 9.716 ( -0.489 -3.419 -0.016) 3.454 9.716 ( -0.489 -3.419 0.016) 3.454 10.338 ( 0.627 4.323 -0.356) 4.383 10.338 ( 0.627 4.323 0.356) 4.383 10.430 ( 0.628 -4.388 -0.167) 4.436 10.430 ( 0.628 -4.388 0.167) 4.436 10.443 ( -0.049 0.635 -0.048) 0.638 10.443 ( -0.049 0.635 0.048) 0.638 10.470 ( -0.164 -1.053 -0.191) 1.083 10.470 ( -0.164 -1.053 0.191) 1.083 11.047 ( -0.571 4.828 -0.931) 4.951 11.047 ( -0.571 4.828 0.931) 4.951 11.125 ( -0.533 -2.643 -0.630) 2.769 11.125 ( -0.533 -2.643 0.630) 2.769 13.902 ( 0.221 0.213 -0.182) 0.357 13.902 ( 0.221 0.213 0.182) 0.357 14.012 ( -1.230 0.574 -0.788) 1.569 14.012 ( -1.230 0.574 0.788) 1.569 14.370 ( 0.263 5.772 -0.755) 5.827 14.370 ( 0.263 5.772 0.755) 5.827 14.493 ( 0.518 -3.167 -0.522) 3.251 14.493 ( 0.518 -3.167 0.522) 3.251 ======================= Grid point 102 (35/36) ======================= q-point: ( 0.29 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.316 ( 6.754 13.353 -3.392) 15.343 1.316 ( 6.754 13.353 3.392) 15.343 1.490 ( 0.957 -0.661 -6.533) 6.635 1.490 ( 0.957 -0.661 6.533) 6.635 1.691 ( 8.371 1.398 -4.492) 9.603 1.691 ( 8.371 1.398 4.492) 9.603 1.811 ( 4.328 -5.033 -2.959) 7.267 1.811 ( 4.328 -5.033 2.959) 7.267 1.870 ( 3.887 -2.149 -3.318) 5.545 1.870 ( 3.887 -2.149 3.318) 5.545 1.963 ( 3.696 -3.865 -3.524) 6.405 1.963 ( 3.696 -3.865 3.524) 6.405 2.240 ( -0.730 3.558 -1.959) 4.126 2.240 ( -0.730 3.558 1.959) 4.126 2.300 ( -3.643 -0.988 -2.947) 4.789 2.300 ( -3.643 -0.988 2.947) 4.789 2.404 ( -0.312 5.502 -1.885) 5.824 2.404 ( -0.312 5.502 1.885) 5.824 2.514 ( -3.607 -3.234 -3.222) 5.818 2.514 ( -3.607 -3.234 3.222) 5.818 2.658 ( -0.249 -1.202 -1.070) 1.628 2.658 ( -0.249 -1.202 1.070) 1.628 2.686 ( 3.263 -1.804 -1.899) 4.184 2.686 ( 3.263 -1.804 1.899) 4.184 2.804 ( -1.308 0.002 -0.951) 1.617 2.804 ( -1.308 0.002 0.951) 1.617 2.904 ( -3.842 0.459 -0.445) 3.895 2.904 ( -3.842 0.459 0.445) 3.895 2.961 ( 2.758 -0.132 -0.336) 2.782 2.961 ( 2.758 -0.132 0.336) 2.782 3.020 ( 0.896 0.315 -0.375) 1.021 3.020 ( 0.896 0.315 0.375) 1.021 3.159 ( 2.058 5.601 -5.810) 8.329 3.159 ( 2.058 5.601 5.810) 8.329 3.224 ( 3.264 1.258 -3.404) 4.881 3.224 ( 3.264 1.258 3.404) 4.881 3.303 ( 0.325 -1.801 -5.048) 5.370 3.303 ( 0.325 -1.801 5.048) 5.370 3.381 ( 2.356 -5.092 -6.482) 8.573 3.381 ( 2.356 -5.092 6.482) 8.573 3.480 ( -2.611 0.846 -0.896) 2.887 3.480 ( -2.611 0.846 0.896) 2.887 3.610 ( -0.844 -0.028 -1.321) 1.568 3.610 ( -0.844 -0.028 1.321) 1.568 3.837 ( -4.685 3.337 -2.343) 6.210 3.837 ( -4.685 3.337 2.343) 6.210 3.908 ( -2.467 -2.564 -1.716) 3.950 3.908 ( -2.467 -2.564 1.716) 3.950 4.073 ( 2.061 4.634 -2.236) 5.543 4.073 ( 2.061 4.634 2.236) 5.543 4.158 ( -1.378 -0.534 -2.062) 2.537 4.158 ( -1.378 -0.534 2.062) 2.537 4.283 ( 1.537 -0.209 -1.347) 2.054 4.283 ( 1.537 -0.209 1.347) 2.054 4.364 ( 2.006 -4.035 -1.158) 4.652 4.364 ( 2.006 -4.035 1.158) 4.652 4.552 ( 1.975 -0.142 -2.058) 2.856 4.552 ( 1.975 -0.142 2.058) 2.856 4.618 ( -1.508 -3.537 -1.877) 4.279 4.618 ( -1.508 -3.537 1.877) 4.279 5.239 ( -1.113 5.983 -0.516) 6.108 5.239 ( -1.113 5.983 0.516) 6.108 5.350 ( -1.046 -3.727 -0.235) 3.878 5.350 ( -1.046 -3.727 0.235) 3.878 7.558 ( -0.581 3.581 -0.147) 3.631 7.558 ( -0.581 3.581 0.147) 3.631 7.618 ( -0.876 -1.597 -0.284) 1.843 7.618 ( -0.876 -1.597 0.284) 1.843 8.594 ( 0.547 2.771 -0.197) 2.831 8.594 ( 0.547 2.771 0.197) 2.831 8.696 ( 0.827 -7.018 -0.234) 7.071 8.696 ( 0.827 -7.018 0.234) 7.071 9.636 ( 0.008 3.198 -0.207) 3.205 9.636 ( 0.008 3.198 0.207) 3.205 9.704 ( -0.642 -3.205 -0.024) 3.269 9.704 ( -0.642 -3.205 0.024) 3.269 10.354 ( 0.984 4.677 -0.041) 4.780 10.354 ( 0.984 4.677 0.041) 4.780 10.440 ( 0.126 -0.475 -0.256) 0.554 10.440 ( 0.126 -0.475 0.256) 0.554 10.446 ( 0.493 -2.359 -0.258) 2.423 10.446 ( 0.493 -2.359 0.258) 2.423 10.467 ( -0.066 -1.350 -0.235) 1.372 10.467 ( -0.066 -1.350 0.235) 1.372 11.033 ( -0.807 4.623 -0.819) 4.764 11.033 ( -0.807 4.623 0.819) 4.764 11.113 ( -0.697 -2.999 -0.538) 3.125 11.113 ( -0.697 -2.999 0.538) 3.125 13.910 ( 0.612 0.313 -0.132) 0.700 13.910 ( 0.612 0.313 0.132) 0.700 13.983 ( -1.688 0.573 -0.489) 1.849 13.983 ( -1.688 0.573 0.489) 1.849 14.377 ( 0.425 6.547 -0.336) 6.569 14.377 ( 0.425 6.547 0.336) 6.569 14.505 ( 0.581 -4.096 -0.394) 4.155 14.505 ( 0.581 -4.096 0.394) 4.155 ======================= Grid point 104 (36/36) ======================= q-point: ( 0.43 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.414 ( 3.636 8.809 -1.592) 9.662 1.414 ( 3.636 8.809 1.592) 9.662 1.476 ( -1.881 1.913 -1.463) 3.056 1.476 ( -1.881 1.913 1.463) 3.056 1.836 ( 4.784 4.649 -5.467) 8.625 1.836 ( 4.784 4.649 5.467) 8.625 1.875 ( 4.422 0.045 -1.963) 4.838 1.875 ( 4.422 0.045 1.963) 4.838 1.979 ( 1.966 -3.807 -0.100) 4.286 1.979 ( 1.966 -3.807 0.100) 4.286 2.011 ( 2.156 -6.286 -4.130) 7.824 2.011 ( 2.156 -6.286 4.130) 7.824 2.220 ( -3.780 1.007 -2.224) 4.500 2.220 ( -3.780 1.007 2.224) 4.500 2.245 ( 2.129 -0.662 -0.930) 2.416 2.245 ( 2.129 -0.662 0.930) 2.416 2.340 ( -1.942 -1.582 -0.537) 2.562 2.340 ( -1.942 -1.582 0.537) 2.562 2.418 ( -6.797 -3.036 -1.330) 7.562 2.418 ( -6.797 -3.036 1.330) 7.562 2.709 ( 3.463 0.772 -1.714) 3.940 2.709 ( 3.463 0.772 1.714) 3.940 2.731 ( 0.488 0.711 -1.711) 1.916 2.731 ( 0.488 0.711 1.711) 1.916 2.800 ( 0.809 -0.237 -1.903) 2.081 2.800 ( 0.809 -0.237 1.903) 2.081 2.835 ( -2.751 -1.529 -1.094) 3.332 2.835 ( -2.751 -1.529 1.094) 3.332 3.003 ( 1.617 1.241 -0.737) 2.168 3.003 ( 1.617 1.241 0.737) 2.168 3.027 ( -0.598 0.708 -0.710) 1.167 3.027 ( -0.598 0.708 0.710) 1.167 3.209 ( 3.477 2.602 -3.671) 5.686 3.209 ( 3.477 2.602 3.671) 5.686 3.291 ( 1.587 3.458 -2.448) 4.525 3.291 ( 1.587 3.458 2.448) 4.525 3.327 ( 1.056 -0.337 -3.713) 3.875 3.327 ( 1.056 -0.337 3.713) 3.875 3.402 ( -3.343 1.579 -2.562) 4.498 3.402 ( -3.343 1.579 2.562) 4.498 3.470 ( 6.324 -2.405 -3.897) 7.808 3.470 ( 6.324 -2.405 3.897) 7.808 3.588 ( -2.340 -0.432 -2.031) 3.128 3.588 ( -2.340 -0.432 2.031) 3.128 3.759 ( -2.019 2.077 -1.032) 3.075 3.759 ( -2.019 2.077 1.032) 3.075 3.829 ( -5.079 -2.462 -1.738) 5.906 3.829 ( -5.079 -2.462 1.738) 5.906 4.106 ( 1.156 2.169 -1.531) 2.896 4.106 ( 1.156 2.169 1.531) 2.896 4.138 ( -0.660 -1.194 -0.612) 1.496 4.138 ( -0.660 -1.194 0.612) 1.496 4.312 ( 1.264 0.188 -0.717) 1.466 4.312 ( 1.264 0.188 0.717) 1.466 4.379 ( -0.141 -4.734 -0.659) 4.782 4.379 ( -0.141 -4.734 0.659) 4.782 4.573 ( 0.482 1.275 -1.074) 1.735 4.573 ( 0.482 1.275 1.074) 1.735 4.611 ( 0.163 -1.407 -1.218) 1.868 4.611 ( 0.163 -1.407 1.218) 1.868 5.224 ( -0.405 5.994 -0.158) 6.009 5.224 ( -0.405 5.994 0.158) 6.009 5.334 ( -0.532 -3.989 -0.073) 4.025 5.334 ( -0.532 -3.989 0.073) 4.025 7.550 ( -0.246 3.461 -0.055) 3.471 7.550 ( -0.246 3.461 0.055) 3.471 7.605 ( -0.389 -1.436 -0.095) 1.491 7.605 ( -0.389 -1.436 0.095) 1.491 8.602 ( 0.254 3.100 -0.074) 3.111 8.602 ( 0.254 3.100 0.074) 3.111 8.708 ( 0.373 -7.091 -0.093) 7.101 8.708 ( 0.373 -7.091 0.093) 7.101 9.636 ( 0.009 2.536 -0.084) 2.537 9.636 ( 0.009 2.536 0.084) 2.537 9.694 ( -0.306 -3.070 -0.016) 3.085 9.694 ( -0.306 -3.070 0.016) 3.085 10.370 ( 0.510 4.859 -0.047) 4.886 10.370 ( 0.510 4.859 0.047) 4.886 10.440 ( 0.024 0.913 -0.068) 0.915 10.440 ( 0.024 0.913 0.068) 0.915 10.451 ( -0.000 -1.986 -0.041) 1.986 10.451 ( -0.000 -1.986 0.041) 1.986 10.469 ( 0.219 -2.577 -0.092) 2.588 10.469 ( 0.219 -2.577 0.092) 2.588 11.021 ( -0.388 4.522 -0.339) 4.551 11.021 ( -0.388 4.522 0.339) 4.551 11.102 ( -0.323 -3.280 -0.222) 3.303 11.102 ( -0.323 -3.280 0.222) 3.303 13.925 ( 1.037 0.487 -0.159) 1.157 13.925 ( 1.037 0.487 0.159) 1.157 13.952 ( -1.464 0.402 -0.268) 1.542 13.952 ( -1.464 0.402 0.268) 1.542 14.384 ( 0.213 7.106 -0.082) 7.109 14.384 ( 0.213 7.106 0.082) 7.109 14.513 ( 0.245 -4.698 -0.136) 4.706 14.513 ( 0.245 -4.698 0.136) 4.706 =================== 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 3/13440 10.0 74.647 56.701 77.527 0.000 0.000 0.000 3/13440 20.0 15.337 12.878 14.124 0.000 0.000 0.000 3/13440 30.0 6.492 5.653 5.718 0.000 0.000 0.000 3/13440 40.0 3.879 3.441 3.363 0.000 0.000 0.000 3/13440 50.0 2.744 2.464 2.364 0.000 0.000 0.000 3/13440 60.0 2.129 1.929 1.828 0.000 0.000 0.000 3/13440 70.0 1.744 1.595 1.495 0.000 0.000 0.000 3/13440 80.0 1.481 1.365 1.268 0.000 0.000 0.000 3/13440 90.0 1.290 1.198 1.103 0.000 0.000 0.000 3/13440 100.0 1.143 1.070 0.977 0.000 0.000 0.000 3/13440 110.0 1.027 0.969 0.878 0.000 0.000 0.000 3/13440 120.0 0.934 0.886 0.797 0.000 0.000 0.000 3/13440 130.0 0.856 0.818 0.731 0.000 0.000 0.000 3/13440 140.0 0.790 0.760 0.675 0.000 0.000 0.000 3/13440 150.0 0.734 0.710 0.627 0.000 0.000 0.000 3/13440 160.0 0.686 0.666 0.585 0.000 0.000 0.000 3/13440 170.0 0.643 0.628 0.549 0.000 0.000 0.000 3/13440 180.0 0.606 0.594 0.517 0.000 0.000 0.000 3/13440 190.0 0.573 0.564 0.489 0.000 0.000 0.000 3/13440 200.0 0.543 0.536 0.464 0.000 0.000 0.000 3/13440 210.0 0.517 0.512 0.441 0.000 0.000 0.000 3/13440 220.0 0.492 0.489 0.420 0.000 0.000 0.000 3/13440 230.0 0.470 0.469 0.401 0.000 0.000 0.000 3/13440 240.0 0.450 0.450 0.384 0.000 0.000 0.000 3/13440 250.0 0.432 0.432 0.368 0.000 0.000 0.000 3/13440 260.0 0.415 0.416 0.354 0.000 0.000 0.000 3/13440 270.0 0.399 0.401 0.341 0.000 0.000 0.000 3/13440 280.0 0.385 0.387 0.328 0.000 0.000 0.000 3/13440 290.0 0.371 0.374 0.317 0.000 0.000 0.000 3/13440 300.0 0.359 0.362 0.306 0.000 0.000 0.000 3/13440 310.0 0.347 0.351 0.296 0.000 0.000 0.000 3/13440 320.0 0.336 0.340 0.286 0.000 0.000 0.000 3/13440 330.0 0.326 0.330 0.278 0.000 0.000 0.000 3/13440 340.0 0.316 0.321 0.269 0.000 0.000 0.000 3/13440 350.0 0.307 0.312 0.262 0.000 0.000 0.000 3/13440 360.0 0.298 0.303 0.254 0.000 0.000 0.000 3/13440 370.0 0.290 0.295 0.247 0.000 0.000 0.000 3/13440 380.0 0.282 0.288 0.241 0.000 0.000 0.000 3/13440 390.0 0.275 0.281 0.235 0.000 0.000 0.000 3/13440 400.0 0.268 0.274 0.229 0.000 0.000 0.000 3/13440 410.0 0.261 0.267 0.223 0.000 0.000 0.000 3/13440 420.0 0.255 0.261 0.218 0.000 0.000 0.000 3/13440 430.0 0.249 0.255 0.213 0.000 0.000 0.000 3/13440 440.0 0.244 0.249 0.208 0.000 0.000 0.000 3/13440 450.0 0.238 0.244 0.203 0.000 0.000 0.000 3/13440 460.0 0.233 0.239 0.199 0.000 0.000 0.000 3/13440 470.0 0.228 0.234 0.194 0.000 0.000 0.000 3/13440 480.0 0.223 0.229 0.190 0.000 0.000 0.000 3/13440 490.0 0.219 0.224 0.186 0.000 0.000 0.000 3/13440 500.0 0.214 0.220 0.183 0.000 0.000 0.000 3/13440 510.0 0.210 0.216 0.179 0.000 0.000 0.000 3/13440 520.0 0.206 0.212 0.176 0.000 0.000 0.000 3/13440 530.0 0.202 0.208 0.172 0.000 0.000 0.000 3/13440 540.0 0.198 0.204 0.169 0.000 0.000 0.000 3/13440 550.0 0.195 0.200 0.166 0.000 0.000 0.000 3/13440 560.0 0.191 0.197 0.163 0.000 0.000 0.000 3/13440 570.0 0.188 0.194 0.160 0.000 0.000 0.000 3/13440 580.0 0.185 0.190 0.157 0.000 0.000 0.000 3/13440 590.0 0.181 0.187 0.155 0.000 0.000 0.000 3/13440 600.0 0.178 0.184 0.152 0.000 0.000 0.000 3/13440 610.0 0.175 0.181 0.150 0.000 0.000 0.000 3/13440 620.0 0.173 0.178 0.147 0.000 0.000 0.000 3/13440 630.0 0.170 0.175 0.145 0.000 0.000 0.000 3/13440 640.0 0.167 0.173 0.143 0.000 0.000 0.000 3/13440 650.0 0.165 0.170 0.140 0.000 0.000 0.000 3/13440 660.0 0.162 0.168 0.138 0.000 0.000 0.000 3/13440 670.0 0.160 0.165 0.136 0.000 0.000 0.000 3/13440 680.0 0.157 0.163 0.134 0.000 0.000 0.000 3/13440 690.0 0.155 0.160 0.132 0.000 0.000 0.000 3/13440 700.0 0.153 0.158 0.130 0.000 0.000 0.000 3/13440 710.0 0.151 0.156 0.128 0.000 0.000 0.000 3/13440 720.0 0.149 0.154 0.127 0.000 0.000 0.000 3/13440 730.0 0.147 0.152 0.125 0.000 0.000 0.000 3/13440 740.0 0.145 0.150 0.123 0.000 0.000 0.000 3/13440 750.0 0.143 0.148 0.122 0.000 0.000 0.000 3/13440 760.0 0.141 0.146 0.120 0.000 0.000 0.000 3/13440 770.0 0.139 0.144 0.118 0.000 0.000 0.000 3/13440 780.0 0.137 0.142 0.117 0.000 0.000 0.000 3/13440 790.0 0.135 0.140 0.115 0.000 0.000 0.000 3/13440 800.0 0.134 0.139 0.114 0.000 0.000 0.000 3/13440 810.0 0.132 0.137 0.113 0.000 0.000 0.000 3/13440 820.0 0.130 0.135 0.111 0.000 0.000 0.000 3/13440 830.0 0.129 0.134 0.110 0.000 0.000 0.000 3/13440 840.0 0.127 0.132 0.109 0.000 0.000 0.000 3/13440 850.0 0.126 0.131 0.107 0.000 0.000 0.000 3/13440 860.0 0.124 0.129 0.106 0.000 0.000 0.000 3/13440 870.0 0.123 0.128 0.105 0.000 0.000 0.000 3/13440 880.0 0.122 0.126 0.104 0.000 0.000 0.000 3/13440 890.0 0.120 0.125 0.102 0.000 0.000 0.000 3/13440 900.0 0.119 0.123 0.101 0.000 0.000 0.000 3/13440 910.0 0.118 0.122 0.100 0.000 0.000 0.000 3/13440 920.0 0.116 0.121 0.099 0.000 0.000 0.000 3/13440 930.0 0.115 0.119 0.098 0.000 0.000 0.000 3/13440 940.0 0.114 0.118 0.097 0.000 0.000 0.000 3/13440 950.0 0.113 0.117 0.096 0.000 0.000 0.000 3/13440 960.0 0.111 0.116 0.095 0.000 0.000 0.000 3/13440 970.0 0.110 0.115 0.094 0.000 0.000 0.000 3/13440 980.0 0.109 0.113 0.093 0.000 0.000 0.000 3/13440 990.0 0.108 0.112 0.092 0.000 0.000 0.000 3/13440 1000.0 0.107 0.111 0.091 0.000 0.000 0.000 3/13440 Thermal conductivity related properties were written into "kappa-m754.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:08:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|