----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 00:51:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3cm (185) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.248009639424065 0.000000000000000 0.000000000000000 b -3.124004819712033 5.410935070831290 0.000000000000000 c 0.000000000000000 0.000000000000000 12.193477100000001 Atomic positions (fractional): *1 Ho 0.33333333333333 0.66666666666667 0.77034362838790 164.930 *2 Ho 0.00000000000000 0.00000000000000 0.73371304433402 164.930 3 Ho 0.00000000000000 0.00000000000000 0.23371304433402 164.930 4 Ho 0.33333333333333 0.66666666666667 0.27034362838790 164.930 5 Ho 0.66666666666667 0.33333333333333 0.27034362838790 164.930 6 Ho 0.66666666666667 0.33333333333333 0.77034362838790 164.930 *7 In 0.00000000000000 0.33345946973235 0.50420279679717 114.818 8 In 0.00000000000000 0.66654053026765 0.00420279679717 114.818 9 In 0.33345946973235 0.00000000000000 0.50420279679717 114.818 10 In 0.66654053026765 0.00000000000000 0.00420279679717 114.818 11 In 0.33345946973235 0.33345946973235 0.00420279679717 114.818 12 In 0.66654053026765 0.66654053026765 0.50420279679717 114.818 *13 O 0.00000000000000 0.30428059540257 0.33156803127999 15.999 *14 O 0.00000000000000 0.36440791106168 0.67463397387439 15.999 15 O 0.00000000000000 0.63559208893832 0.17463397387439 15.999 16 O 0.00000000000000 0.69571940459743 0.83156803127999 15.999 *17 O 0.33333333333333 0.66666666666667 0.97188835594481 15.999 *18 O 0.00000000000000 0.00000000000000 0.53923850114595 15.999 19 O 0.00000000000000 0.00000000000000 0.03923850114595 15.999 20 O 0.33333333333333 0.66666666666667 0.47188835594481 15.999 21 O 0.30428059540257 0.00000000000000 0.33156803127999 15.999 22 O 0.36440791106168 0.00000000000000 0.67463397387439 15.999 23 O 0.30428059540257 0.30428059540257 0.83156803127999 15.999 24 O 0.63559208893832 0.00000000000000 0.17463397387439 15.999 25 O 0.69571940459743 0.00000000000000 0.83156803127999 15.999 26 O 0.36440791106168 0.36440791106168 0.17463397387439 15.999 27 O 0.66666666666667 0.33333333333333 0.47188835594481 15.999 28 O 0.66666666666667 0.33333333333333 0.97188835594481 15.999 29 O 0.63559208893832 0.63559208893832 0.67463397387439 15.999 30 O 0.69571940459743 0.69571940459743 0.33156803127999 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.248009639424065 0.000000000000000 0.000000000000000 b -3.124004819712033 5.410935070831290 0.000000000000000 c 0.000000000000000 0.000000000000000 12.193477100000001 Atomic positions (fractional): *1 Ho 0.33333333333333 0.66666666666667 0.77034362838790 164.930 > 1 *2 Ho 0.00000000000000 0.00000000000000 0.73371304433402 164.930 > 2 3 Ho 0.00000000000000 0.00000000000000 0.23371304433402 164.930 > 3 4 Ho 0.33333333333333 0.66666666666667 0.27034362838790 164.930 > 4 5 Ho 0.66666666666667 0.33333333333333 0.27034362838790 164.930 > 5 6 Ho 0.66666666666667 0.33333333333333 0.77034362838790 164.930 > 6 *7 In 0.00000000000000 0.33345946973235 0.50420279679717 114.818 > 7 8 In 0.00000000000000 0.66654053026765 0.00420279679717 114.818 > 8 9 In 0.33345946973235 0.00000000000000 0.50420279679717 114.818 > 9 10 In 0.66654053026765 0.00000000000000 0.00420279679717 114.818 > 10 11 In 0.33345946973235 0.33345946973235 0.00420279679717 114.818 > 11 12 In 0.66654053026765 0.66654053026765 0.50420279679717 114.818 > 12 *13 O 0.00000000000000 0.30428059540257 0.33156803127999 15.999 > 13 *14 O 0.00000000000000 0.36440791106168 0.67463397387439 15.999 > 14 15 O 0.00000000000000 0.63559208893832 0.17463397387439 15.999 > 15 16 O 0.00000000000000 0.69571940459743 0.83156803127999 15.999 > 16 *17 O 0.33333333333333 0.66666666666667 0.97188835594481 15.999 > 17 *18 O 0.00000000000000 0.00000000000000 0.53923850114595 15.999 > 18 19 O 0.00000000000000 0.00000000000000 0.03923850114595 15.999 > 19 20 O 0.33333333333333 0.66666666666667 0.47188835594481 15.999 > 20 21 O 0.30428059540257 0.00000000000000 0.33156803127999 15.999 > 21 22 O 0.36440791106168 0.00000000000000 0.67463397387439 15.999 > 22 23 O 0.30428059540257 0.30428059540257 0.83156803127999 15.999 > 23 24 O 0.63559208893832 0.00000000000000 0.17463397387439 15.999 > 24 25 O 0.69571940459743 0.00000000000000 0.83156803127999 15.999 > 25 26 O 0.36440791106168 0.36440791106168 0.17463397387439 15.999 > 26 27 O 0.66666666666667 0.33333333333333 0.47188835594481 15.999 > 27 28 O 0.66666666666667 0.33333333333333 0.97188835594481 15.999 > 28 29 O 0.63559208893832 0.63559208893832 0.67463397387439 15.999 > 29 30 O 0.69571940459743 0.69571940459743 0.33156803127999 15.999 > 30 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.496019278848131 0.000000000000000 0.000000000000000 b -6.248009639424066 10.821870141662581 0.000000000000000 c 0.000000000000000 0.000000000000000 12.193477100000001 Atomic positions (fractional): *1 Ho 0.16666666666667 0.33333333333333 0.77034362838790 164.930 > 1 2 Ho 0.66666666666667 0.33333333333333 0.77034362838790 164.930 > 1 3 Ho 0.16666666666667 0.83333333333333 0.77034362838790 164.930 > 1 4 Ho 0.66666666666667 0.83333333333333 0.77034362838790 164.930 > 1 *5 Ho 0.00000000000000 0.00000000000000 0.73371304433402 164.930 > 2 6 Ho 0.50000000000000 0.00000000000000 0.73371304433402 164.930 > 2 7 Ho 0.00000000000000 0.50000000000000 0.73371304433402 164.930 > 2 8 Ho 0.50000000000000 0.50000000000000 0.73371304433402 164.930 > 2 9 Ho 0.00000000000000 0.00000000000000 0.23371304433402 164.930 > 3 10 Ho 0.50000000000000 0.00000000000000 0.23371304433402 164.930 > 3 11 Ho 0.00000000000000 0.50000000000000 0.23371304433402 164.930 > 3 12 Ho 0.50000000000000 0.50000000000000 0.23371304433402 164.930 > 3 13 Ho 0.16666666666667 0.33333333333333 0.27034362838790 164.930 > 4 14 Ho 0.66666666666667 0.33333333333333 0.27034362838790 164.930 > 4 15 Ho 0.16666666666667 0.83333333333333 0.27034362838790 164.930 > 4 16 Ho 0.66666666666667 0.83333333333333 0.27034362838790 164.930 > 4 17 Ho 0.33333333333333 0.16666666666667 0.27034362838790 164.930 > 5 18 Ho 0.83333333333333 0.16666666666667 0.27034362838790 164.930 > 5 19 Ho 0.33333333333333 0.66666666666667 0.27034362838790 164.930 > 5 20 Ho 0.83333333333333 0.66666666666667 0.27034362838790 164.930 > 5 21 Ho 0.33333333333333 0.16666666666667 0.77034362838790 164.930 > 6 22 Ho 0.83333333333333 0.16666666666667 0.77034362838790 164.930 > 6 23 Ho 0.33333333333333 0.66666666666667 0.77034362838790 164.930 > 6 24 Ho 0.83333333333333 0.66666666666667 0.77034362838790 164.930 > 6 *25 In 0.00000000000000 0.16672973486618 0.50420279679717 114.818 > 7 26 In 0.50000000000000 0.16672973486618 0.50420279679717 114.818 > 7 27 In 0.00000000000000 0.66672973486618 0.50420279679717 114.818 > 7 28 In 0.50000000000000 0.66672973486618 0.50420279679717 114.818 > 7 29 In 0.00000000000000 0.33327026513382 0.00420279679717 114.818 > 8 30 In 0.50000000000000 0.33327026513382 0.00420279679717 114.818 > 8 31 In 0.00000000000000 0.83327026513382 0.00420279679717 114.818 > 8 32 In 0.50000000000000 0.83327026513382 0.00420279679717 114.818 > 8 33 In 0.16672973486618 0.00000000000000 0.50420279679717 114.818 > 9 34 In 0.66672973486618 0.00000000000000 0.50420279679717 114.818 > 9 35 In 0.16672973486618 0.50000000000000 0.50420279679717 114.818 > 9 36 In 0.66672973486618 0.50000000000000 0.50420279679717 114.818 > 9 37 In 0.33327026513382 0.00000000000000 0.00420279679717 114.818 > 10 38 In 0.83327026513382 0.00000000000000 0.00420279679717 114.818 > 10 39 In 0.33327026513382 0.50000000000000 0.00420279679717 114.818 > 10 40 In 0.83327026513382 0.50000000000000 0.00420279679717 114.818 > 10 41 In 0.16672973486618 0.16672973486618 0.00420279679717 114.818 > 11 42 In 0.66672973486618 0.16672973486618 0.00420279679717 114.818 > 11 43 In 0.16672973486618 0.66672973486618 0.00420279679717 114.818 > 11 44 In 0.66672973486618 0.66672973486618 0.00420279679717 114.818 > 11 45 In 0.33327026513382 0.33327026513382 0.50420279679717 114.818 > 12 46 In 0.83327026513382 0.33327026513382 0.50420279679717 114.818 > 12 47 In 0.33327026513382 0.83327026513382 0.50420279679717 114.818 > 12 48 In 0.83327026513382 0.83327026513382 0.50420279679717 114.818 > 12 *49 O 0.00000000000000 0.15214029770128 0.33156803127999 15.999 > 13 50 O 0.50000000000000 0.15214029770128 0.33156803127999 15.999 > 13 51 O 0.00000000000000 0.65214029770128 0.33156803127999 15.999 > 13 52 O 0.50000000000000 0.65214029770128 0.33156803127999 15.999 > 13 *53 O 0.00000000000000 0.18220395553084 0.67463397387439 15.999 > 14 54 O 0.50000000000000 0.18220395553084 0.67463397387439 15.999 > 14 55 O 0.00000000000000 0.68220395553084 0.67463397387439 15.999 > 14 56 O 0.50000000000000 0.68220395553084 0.67463397387439 15.999 > 14 57 O 0.00000000000000 0.31779604446916 0.17463397387439 15.999 > 15 58 O 0.50000000000000 0.31779604446916 0.17463397387439 15.999 > 15 59 O 0.00000000000000 0.81779604446916 0.17463397387439 15.999 > 15 60 O 0.50000000000000 0.81779604446916 0.17463397387439 15.999 > 15 61 O 0.00000000000000 0.34785970229872 0.83156803127999 15.999 > 16 62 O 0.50000000000000 0.34785970229872 0.83156803127999 15.999 > 16 63 O 0.00000000000000 0.84785970229872 0.83156803127999 15.999 > 16 64 O 0.50000000000000 0.84785970229872 0.83156803127999 15.999 > 16 *65 O 0.16666666666667 0.33333333333333 0.97188835594481 15.999 > 17 66 O 0.66666666666667 0.33333333333333 0.97188835594481 15.999 > 17 67 O 0.16666666666667 0.83333333333333 0.97188835594481 15.999 > 17 68 O 0.66666666666667 0.83333333333333 0.97188835594481 15.999 > 17 *69 O 0.00000000000000 0.00000000000000 0.53923850114595 15.999 > 18 70 O 0.50000000000000 0.00000000000000 0.53923850114595 15.999 > 18 71 O 0.00000000000000 0.50000000000000 0.53923850114595 15.999 > 18 72 O 0.50000000000000 0.50000000000000 0.53923850114595 15.999 > 18 73 O 0.00000000000000 0.00000000000000 0.03923850114595 15.999 > 19 74 O 0.50000000000000 0.00000000000000 0.03923850114595 15.999 > 19 75 O 0.00000000000000 0.50000000000000 0.03923850114595 15.999 > 19 76 O 0.50000000000000 0.50000000000000 0.03923850114595 15.999 > 19 77 O 0.16666666666667 0.33333333333333 0.47188835594481 15.999 > 20 78 O 0.66666666666667 0.33333333333333 0.47188835594481 15.999 > 20 79 O 0.16666666666667 0.83333333333333 0.47188835594481 15.999 > 20 80 O 0.66666666666667 0.83333333333333 0.47188835594481 15.999 > 20 81 O 0.15214029770128 0.00000000000000 0.33156803127999 15.999 > 21 82 O 0.65214029770128 0.00000000000000 0.33156803127999 15.999 > 21 83 O 0.15214029770128 0.50000000000000 0.33156803127999 15.999 > 21 84 O 0.65214029770128 0.50000000000000 0.33156803127999 15.999 > 21 85 O 0.18220395553084 0.00000000000000 0.67463397387439 15.999 > 22 86 O 0.68220395553084 0.00000000000000 0.67463397387439 15.999 > 22 87 O 0.18220395553084 0.50000000000000 0.67463397387439 15.999 > 22 88 O 0.68220395553084 0.50000000000000 0.67463397387439 15.999 > 22 89 O 0.15214029770128 0.15214029770128 0.83156803127999 15.999 > 23 90 O 0.65214029770128 0.15214029770128 0.83156803127999 15.999 > 23 91 O 0.15214029770128 0.65214029770128 0.83156803127999 15.999 > 23 92 O 0.65214029770128 0.65214029770128 0.83156803127999 15.999 > 23 93 O 0.31779604446916 0.00000000000000 0.17463397387439 15.999 > 24 94 O 0.81779604446916 0.00000000000000 0.17463397387439 15.999 > 24 95 O 0.31779604446916 0.50000000000000 0.17463397387439 15.999 > 24 96 O 0.81779604446916 0.50000000000000 0.17463397387439 15.999 > 24 97 O 0.34785970229872 0.00000000000000 0.83156803127999 15.999 > 25 98 O 0.84785970229872 0.00000000000000 0.83156803127999 15.999 > 25 99 O 0.34785970229872 0.50000000000000 0.83156803127999 15.999 > 25 100 O 0.84785970229872 0.50000000000000 0.83156803127999 15.999 > 25 101 O 0.18220395553084 0.18220395553084 0.17463397387439 15.999 > 26 102 O 0.68220395553084 0.18220395553084 0.17463397387439 15.999 > 26 103 O 0.18220395553084 0.68220395553084 0.17463397387439 15.999 > 26 104 O 0.68220395553084 0.68220395553084 0.17463397387439 15.999 > 26 105 O 0.33333333333333 0.16666666666667 0.47188835594481 15.999 > 27 106 O 0.83333333333333 0.16666666666667 0.47188835594481 15.999 > 27 107 O 0.33333333333333 0.66666666666667 0.47188835594481 15.999 > 27 108 O 0.83333333333333 0.66666666666667 0.47188835594481 15.999 > 27 109 O 0.33333333333333 0.16666666666667 0.97188835594481 15.999 > 28 110 O 0.83333333333333 0.16666666666667 0.97188835594481 15.999 > 28 111 O 0.33333333333333 0.66666666666667 0.97188835594481 15.999 > 28 112 O 0.83333333333333 0.66666666666667 0.97188835594481 15.999 > 28 113 O 0.31779604446916 0.31779604446916 0.67463397387439 15.999 > 29 114 O 0.81779604446916 0.31779604446916 0.67463397387439 15.999 > 29 115 O 0.31779604446916 0.81779604446916 0.67463397387439 15.999 > 29 116 O 0.81779604446916 0.81779604446916 0.67463397387439 15.999 > 29 117 O 0.34785970229872 0.34785970229872 0.33156803127999 15.999 > 30 118 O 0.84785970229872 0.34785970229872 0.33156803127999 15.999 > 30 119 O 0.34785970229872 0.84785970229872 0.33156803127999 15.999 > 30 120 O 0.84785970229872 0.84785970229872 0.33156803127999 15.999 > 30 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.4586872 -0.0000000 0.0000000 0.0000000 4.4586872 0.0000000 0.0000000 0.0000000 4.5968509 -------------------------- Born effective charges -------------------------- 1 Ho 3.9643315 -0.0830352 0.0000000 0.0830352 3.9643315 0.0000000 -0.0000000 -0.0000000 3.4041933 2 Ho 3.9080282 -0.0000000 0.0000000 -0.0000000 3.9080282 0.0000000 -0.0000000 -0.0000000 3.5033059 3 Ho 3.9080282 -0.0000000 0.0000000 -0.0000000 3.9080282 0.0000000 -0.0000000 -0.0000000 3.5033059 4 Ho 3.9643315 0.0830352 0.0000000 -0.0830352 3.9643315 0.0000000 -0.0000000 -0.0000000 3.4041933 5 Ho 3.9643315 -0.0830352 0.0000000 0.0830352 3.9643315 0.0000000 -0.0000000 -0.0000000 3.4041933 6 Ho 3.9643315 0.0830352 0.0000000 -0.0830352 3.9643315 0.0000000 -0.0000000 -0.0000000 3.4041933 7 In 2.8662144 0.0025548 0.1005881 0.0025548 2.8632644 -0.1742238 0.0023270 -0.0040304 3.4130774 8 In 2.8662144 0.0025548 -0.1005881 0.0025548 2.8632644 0.1742238 -0.0023270 0.0040304 3.4130774 9 In 2.8617894 -0.0000000 -0.2011763 -0.0000000 2.8676895 0.0000000 -0.0046539 0.0000000 3.4130774 10 In 2.8617894 -0.0000000 0.2011763 -0.0000000 2.8676895 0.0000000 0.0046539 -0.0000000 3.4130774 11 In 2.8662144 -0.0025548 -0.1005881 -0.0025548 2.8632644 -0.1742238 -0.0023270 -0.0040304 3.4130774 12 In 2.8662144 -0.0025548 0.1005881 -0.0025548 2.8632644 0.1742238 0.0023270 0.0040304 3.4130774 13 O -2.3590574 0.0221305 0.1295156 0.0221305 -2.3846115 -0.2243276 0.0896241 -0.1552334 -2.3443438 14 O -2.2686556 -0.0400962 0.1093786 -0.0400962 -2.2223565 -0.1894493 0.0679930 -0.1177673 -2.4543588 15 O -2.2686556 -0.0400962 -0.1093786 -0.0400962 -2.2223565 0.1894493 -0.0679930 0.1177673 -2.4543588 16 O -2.3590574 0.0221305 -0.1295156 0.0221305 -2.3846115 0.2243276 -0.0896241 0.1552334 -2.3443438 17 O -2.1936976 0.0090813 0.0000000 -0.0090813 -2.1936976 0.0000000 -0.0000000 -0.0000000 -2.0204796 18 O -2.1914927 0.0000000 0.0000000 -0.0000000 -2.1914927 0.0000000 -0.0000000 -0.0000000 -2.1138576 19 O -2.1914927 0.0000000 0.0000000 -0.0000000 -2.1914927 0.0000000 -0.0000000 -0.0000000 -2.1138576 20 O -2.1936976 -0.0090813 0.0000000 0.0090813 -2.1936976 0.0000000 -0.0000000 -0.0000000 -2.0204796 21 O -2.3973885 0.0000000 -0.2590312 -0.0000000 -2.3462803 0.0000000 -0.1792481 0.0000000 -2.3443438 22 O -2.1992070 -0.0000000 -0.2187572 -0.0000000 -2.2918052 0.0000000 -0.1359860 0.0000000 -2.4543588 23 O -2.3590574 -0.0221305 -0.1295156 -0.0221305 -2.3846115 -0.2243276 -0.0896241 -0.1552334 -2.3443438 24 O -2.1992070 -0.0000000 0.2187572 -0.0000000 -2.2918052 0.0000000 0.1359860 -0.0000000 -2.4543588 25 O -2.3973885 0.0000000 0.2590312 -0.0000000 -2.3462803 0.0000000 0.1792481 -0.0000000 -2.3443438 26 O -2.2686556 0.0400962 -0.1093786 0.0400962 -2.2223565 -0.1894493 -0.0679930 -0.1177673 -2.4543588 27 O -2.1936976 0.0090813 0.0000000 -0.0090813 -2.1936976 0.0000000 -0.0000000 -0.0000000 -2.0204796 28 O -2.1936976 -0.0090813 0.0000000 0.0090813 -2.1936976 0.0000000 -0.0000000 -0.0000000 -2.0204796 29 O -2.2686556 0.0400962 0.1093786 0.0400962 -2.2223565 0.1894493 0.0679930 0.1177673 -2.4543588 30 O -2.3590574 -0.0221305 0.1295156 -0.0221305 -2.3846115 0.2243276 0.0896241 0.1552334 -2.3443438 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 360/360 Permutation basis: 16560/16560 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1450 Number of blocks in projector: 762 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 660 Use submatrix version of eigh solver. (1) Block: 500 / 660 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 660 / 660 (1) 153 eigenvectors found. (1) Complementary block size: 19 (1) Compute compressed projector. (1) Use standard solver. (1) 7 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 244 eigenvectors found. (2) Block: 500 / 576 (2) 244 eigenvectors found. (2) Block: 576 / 576 (2) 72 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 570 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 214 Use standard eigh solver. Tree of FC basis block matrices: - (1450, 1425), data: False |-- (214, 207), data: True |-- (576, 570), data: False |-- (576, 570), data: False |-- (576, 10), data: (576, 16) @ (16, 10) |-- (76, 72), data: True |-- (250, 244), data: True |-- (250, 244), data: True |-- (660, 648), data: False |-- (660, 7), data: (660, 19) @ (19, 7) |-- (160, 153), data: True |-- (500, 488), data: False |-- (500, 10), data: (500, 22) @ (22, 10) |-- (250, 240), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.008 Solver_block: 100 / 320 - Time: 2.030 Solver_block: 200 / 320 - Time: 2.008 Solver_block: 300 / 320 - Time: 2.012 Solver_block: 320 / 320 - Time: 0.478 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.566 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 360/360 Permutation basis: 16560/16560 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1450 Number of blocks in projector: 762 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 660 Use submatrix version of eigh solver. (1) Block: 500 / 660 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 660 / 660 (1) 153 eigenvectors found. (1) Complementary block size: 19 (1) Compute compressed projector. (1) Use standard solver. (1) 7 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 244 eigenvectors found. (2) Block: 500 / 576 (2) 244 eigenvectors found. (2) Block: 576 / 576 (2) 72 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 570 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 214 Use standard eigh solver. Tree of FC basis block matrices: - (1450, 1425), data: False |-- (214, 207), data: True |-- (576, 570), data: False |-- (576, 570), data: False |-- (576, 10), data: (576, 16) @ (16, 10) |-- (76, 72), data: True |-- (250, 244), data: True |-- (250, 244), data: True |-- (660, 648), data: False |-- (660, 7), data: (660, 19) @ (19, 7) |-- (160, 153), data: True |-- (500, 488), data: False |-- (500, 10), data: (500, 22) @ (22, 10) |-- (250, 240), data: True |-- (250, 238), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 00:51:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 00:51:41]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3cm (185) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.248009639424065 0.000000000000000 0.000000000000000 b -3.124004819712033 5.410935070831290 0.000000000000000 c 0.000000000000000 0.000000000000000 12.193477100000001 Atomic positions (fractional): 1 Ho 0.33333333333333 0.66666666666667 0.77034362838790 164.930 2 Ho 0.00000000000000 0.00000000000000 0.73371304433402 164.930 3 Ho 0.00000000000000 0.00000000000000 0.23371304433402 164.930 4 Ho 0.33333333333333 0.66666666666667 0.27034362838790 164.930 5 Ho 0.66666666666667 0.33333333333333 0.27034362838790 164.930 6 Ho 0.66666666666667 0.33333333333333 0.77034362838790 164.930 7 In 0.00000000000000 0.33345946973235 0.50420279679717 114.818 8 In 0.00000000000000 0.66654053026765 0.00420279679717 114.818 9 In 0.33345946973235 0.00000000000000 0.50420279679717 114.818 10 In 0.66654053026765 0.00000000000000 0.00420279679717 114.818 11 In 0.33345946973235 0.33345946973235 0.00420279679717 114.818 12 In 0.66654053026765 0.66654053026765 0.50420279679717 114.818 13 O 0.00000000000000 0.30428059540257 0.33156803127999 15.999 14 O 0.00000000000000 0.36440791106168 0.67463397387439 15.999 15 O 0.00000000000000 0.63559208893832 0.17463397387439 15.999 16 O 0.00000000000000 0.69571940459743 0.83156803127999 15.999 17 O 0.33333333333333 0.66666666666667 0.97188835594481 15.999 18 O 0.00000000000000 0.00000000000000 0.53923850114595 15.999 19 O 0.00000000000000 0.00000000000000 0.03923850114595 15.999 20 O 0.33333333333333 0.66666666666667 0.47188835594481 15.999 21 O 0.30428059540257 0.00000000000000 0.33156803127999 15.999 22 O 0.36440791106168 0.00000000000000 0.67463397387439 15.999 23 O 0.30428059540257 0.30428059540257 0.83156803127999 15.999 24 O 0.63559208893832 0.00000000000000 0.17463397387439 15.999 25 O 0.69571940459743 0.00000000000000 0.83156803127999 15.999 26 O 0.36440791106168 0.36440791106168 0.17463397387439 15.999 27 O 0.66666666666667 0.33333333333333 0.47188835594481 15.999 28 O 0.66666666666667 0.33333333333333 0.97188835594481 15.999 29 O 0.63559208893832 0.63559208893832 0.67463397387439 15.999 30 O 0.69571940459743 0.69571940459743 0.33156803127999 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.496019278848131 0.000000000000000 0.000000000000000 b -6.248009639424066 10.821870141662581 0.000000000000000 c 0.000000000000000 0.000000000000000 12.193477100000001 Atomic positions (fractional): 1 Ho 0.16666666666667 0.33333333333333 0.77034362838790 164.930 > 1 2 Ho 0.66666666666667 0.33333333333333 0.77034362838790 164.930 > 1 3 Ho 0.16666666666667 0.83333333333333 0.77034362838790 164.930 > 1 4 Ho 0.66666666666667 0.83333333333333 0.77034362838790 164.930 > 1 5 Ho 0.00000000000000 0.00000000000000 0.73371304433402 164.930 > 5 6 Ho 0.50000000000000 0.00000000000000 0.73371304433402 164.930 > 5 7 Ho 0.00000000000000 0.50000000000000 0.73371304433402 164.930 > 5 8 Ho 0.50000000000000 0.50000000000000 0.73371304433402 164.930 > 5 9 Ho 0.00000000000000 0.00000000000000 0.23371304433402 164.930 > 9 10 Ho 0.50000000000000 0.00000000000000 0.23371304433402 164.930 > 9 11 Ho 0.00000000000000 0.50000000000000 0.23371304433402 164.930 > 9 12 Ho 0.50000000000000 0.50000000000000 0.23371304433402 164.930 > 9 13 Ho 0.16666666666667 0.33333333333333 0.27034362838790 164.930 > 13 14 Ho 0.66666666666667 0.33333333333333 0.27034362838790 164.930 > 13 15 Ho 0.16666666666667 0.83333333333333 0.27034362838790 164.930 > 13 16 Ho 0.66666666666667 0.83333333333333 0.27034362838790 164.930 > 13 17 Ho 0.33333333333333 0.16666666666667 0.27034362838790 164.930 > 17 18 Ho 0.83333333333333 0.16666666666667 0.27034362838790 164.930 > 17 19 Ho 0.33333333333333 0.66666666666667 0.27034362838790 164.930 > 17 20 Ho 0.83333333333333 0.66666666666667 0.27034362838790 164.930 > 17 21 Ho 0.33333333333333 0.16666666666667 0.77034362838790 164.930 > 21 22 Ho 0.83333333333333 0.16666666666667 0.77034362838790 164.930 > 21 23 Ho 0.33333333333333 0.66666666666667 0.77034362838790 164.930 > 21 24 Ho 0.83333333333333 0.66666666666667 0.77034362838790 164.930 > 21 25 In 0.00000000000000 0.16672973486618 0.50420279679717 114.818 > 25 26 In 0.50000000000000 0.16672973486618 0.50420279679717 114.818 > 25 27 In 0.00000000000000 0.66672973486618 0.50420279679717 114.818 > 25 28 In 0.50000000000000 0.66672973486618 0.50420279679717 114.818 > 25 29 In 0.00000000000000 0.33327026513382 0.00420279679717 114.818 > 29 30 In 0.50000000000000 0.33327026513382 0.00420279679717 114.818 > 29 31 In 0.00000000000000 0.83327026513382 0.00420279679717 114.818 > 29 32 In 0.50000000000000 0.83327026513382 0.00420279679717 114.818 > 29 33 In 0.16672973486618 0.00000000000000 0.50420279679717 114.818 > 33 34 In 0.66672973486618 0.00000000000000 0.50420279679717 114.818 > 33 35 In 0.16672973486618 0.50000000000000 0.50420279679717 114.818 > 33 36 In 0.66672973486618 0.50000000000000 0.50420279679717 114.818 > 33 37 In 0.33327026513382 0.00000000000000 0.00420279679717 114.818 > 37 38 In 0.83327026513382 0.00000000000000 0.00420279679717 114.818 > 37 39 In 0.33327026513382 0.50000000000000 0.00420279679717 114.818 > 37 40 In 0.83327026513382 0.50000000000000 0.00420279679717 114.818 > 37 41 In 0.16672973486618 0.16672973486618 0.00420279679717 114.818 > 41 42 In 0.66672973486618 0.16672973486618 0.00420279679717 114.818 > 41 43 In 0.16672973486618 0.66672973486618 0.00420279679717 114.818 > 41 44 In 0.66672973486618 0.66672973486618 0.00420279679717 114.818 > 41 45 In 0.33327026513382 0.33327026513382 0.50420279679717 114.818 > 45 46 In 0.83327026513382 0.33327026513382 0.50420279679717 114.818 > 45 47 In 0.33327026513382 0.83327026513382 0.50420279679717 114.818 > 45 48 In 0.83327026513382 0.83327026513382 0.50420279679717 114.818 > 45 49 O 0.00000000000000 0.15214029770128 0.33156803127999 15.999 > 49 50 O 0.50000000000000 0.15214029770128 0.33156803127999 15.999 > 49 51 O 0.00000000000000 0.65214029770128 0.33156803127999 15.999 > 49 52 O 0.50000000000000 0.65214029770128 0.33156803127999 15.999 > 49 53 O 0.00000000000000 0.18220395553084 0.67463397387439 15.999 > 53 54 O 0.50000000000000 0.18220395553084 0.67463397387439 15.999 > 53 55 O 0.00000000000000 0.68220395553084 0.67463397387439 15.999 > 53 56 O 0.50000000000000 0.68220395553084 0.67463397387439 15.999 > 53 57 O 0.00000000000000 0.31779604446916 0.17463397387439 15.999 > 57 58 O 0.50000000000000 0.31779604446916 0.17463397387439 15.999 > 57 59 O 0.00000000000000 0.81779604446916 0.17463397387439 15.999 > 57 60 O 0.50000000000000 0.81779604446916 0.17463397387439 15.999 > 57 61 O 0.00000000000000 0.34785970229872 0.83156803127999 15.999 > 61 62 O 0.50000000000000 0.34785970229872 0.83156803127999 15.999 > 61 63 O 0.00000000000000 0.84785970229872 0.83156803127999 15.999 > 61 64 O 0.50000000000000 0.84785970229872 0.83156803127999 15.999 > 61 65 O 0.16666666666667 0.33333333333333 0.97188835594481 15.999 > 65 66 O 0.66666666666667 0.33333333333333 0.97188835594481 15.999 > 65 67 O 0.16666666666667 0.83333333333333 0.97188835594481 15.999 > 65 68 O 0.66666666666667 0.83333333333333 0.97188835594481 15.999 > 65 69 O 0.00000000000000 0.00000000000000 0.53923850114595 15.999 > 69 70 O 0.50000000000000 0.00000000000000 0.53923850114595 15.999 > 69 71 O 0.00000000000000 0.50000000000000 0.53923850114595 15.999 > 69 72 O 0.50000000000000 0.50000000000000 0.53923850114595 15.999 > 69 73 O 0.00000000000000 0.00000000000000 0.03923850114595 15.999 > 73 74 O 0.50000000000000 0.00000000000000 0.03923850114595 15.999 > 73 75 O 0.00000000000000 0.50000000000000 0.03923850114595 15.999 > 73 76 O 0.50000000000000 0.50000000000000 0.03923850114595 15.999 > 73 77 O 0.16666666666667 0.33333333333333 0.47188835594481 15.999 > 77 78 O 0.66666666666667 0.33333333333333 0.47188835594481 15.999 > 77 79 O 0.16666666666667 0.83333333333333 0.47188835594481 15.999 > 77 80 O 0.66666666666667 0.83333333333333 0.47188835594481 15.999 > 77 81 O 0.15214029770128 0.00000000000000 0.33156803127999 15.999 > 81 82 O 0.65214029770128 0.00000000000000 0.33156803127999 15.999 > 81 83 O 0.15214029770128 0.50000000000000 0.33156803127999 15.999 > 81 84 O 0.65214029770128 0.50000000000000 0.33156803127999 15.999 > 81 85 O 0.18220395553084 0.00000000000000 0.67463397387439 15.999 > 85 86 O 0.68220395553084 0.00000000000000 0.67463397387439 15.999 > 85 87 O 0.18220395553084 0.50000000000000 0.67463397387439 15.999 > 85 88 O 0.68220395553084 0.50000000000000 0.67463397387439 15.999 > 85 89 O 0.15214029770128 0.15214029770128 0.83156803127999 15.999 > 89 90 O 0.65214029770128 0.15214029770128 0.83156803127999 15.999 > 89 91 O 0.15214029770128 0.65214029770128 0.83156803127999 15.999 > 89 92 O 0.65214029770128 0.65214029770128 0.83156803127999 15.999 > 89 93 O 0.31779604446916 0.00000000000000 0.17463397387439 15.999 > 93 94 O 0.81779604446916 0.00000000000000 0.17463397387439 15.999 > 93 95 O 0.31779604446916 0.50000000000000 0.17463397387439 15.999 > 93 96 O 0.81779604446916 0.50000000000000 0.17463397387439 15.999 > 93 97 O 0.34785970229872 0.00000000000000 0.83156803127999 15.999 > 97 98 O 0.84785970229872 0.00000000000000 0.83156803127999 15.999 > 97 99 O 0.34785970229872 0.50000000000000 0.83156803127999 15.999 > 97 100 O 0.84785970229872 0.50000000000000 0.83156803127999 15.999 > 97 101 O 0.18220395553084 0.18220395553084 0.17463397387439 15.999 > 101 102 O 0.68220395553084 0.18220395553084 0.17463397387439 15.999 > 101 103 O 0.18220395553084 0.68220395553084 0.17463397387439 15.999 > 101 104 O 0.68220395553084 0.68220395553084 0.17463397387439 15.999 > 101 105 O 0.33333333333333 0.16666666666667 0.47188835594481 15.999 > 105 106 O 0.83333333333333 0.16666666666667 0.47188835594481 15.999 > 105 107 O 0.33333333333333 0.66666666666667 0.47188835594481 15.999 > 105 108 O 0.83333333333333 0.66666666666667 0.47188835594481 15.999 > 105 109 O 0.33333333333333 0.16666666666667 0.97188835594481 15.999 > 109 110 O 0.83333333333333 0.16666666666667 0.97188835594481 15.999 > 109 111 O 0.33333333333333 0.66666666666667 0.97188835594481 15.999 > 109 112 O 0.83333333333333 0.66666666666667 0.97188835594481 15.999 > 109 113 O 0.31779604446916 0.31779604446916 0.67463397387439 15.999 > 113 114 O 0.81779604446916 0.31779604446916 0.67463397387439 15.999 > 113 115 O 0.31779604446916 0.81779604446916 0.67463397387439 15.999 > 113 116 O 0.81779604446916 0.81779604446916 0.67463397387439 15.999 > 113 117 O 0.34785970229872 0.34785970229872 0.33156803127999 15.999 > 117 118 O 0.84785970229872 0.34785970229872 0.33156803127999 15.999 > 117 119 O 0.34785970229872 0.84785970229872 0.33156803127999 15.999 > 117 120 O 0.84785970229872 0.84785970229872 0.33156803127999 15.999 > 117 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.4586872 -0.0000000 0.0000000 0.0000000 4.4586872 0.0000000 0.0000000 0.0000000 4.5968509 -------------------------- Born effective charges -------------------------- 1 Ho 3.9643315 -0.0830352 0.0000000 0.0830352 3.9643315 0.0000000 -0.0000000 -0.0000000 3.4041933 2 Ho 3.9080282 -0.0000000 0.0000000 -0.0000000 3.9080282 0.0000000 -0.0000000 -0.0000000 3.5033059 3 Ho 3.9080282 -0.0000000 0.0000000 -0.0000000 3.9080282 0.0000000 -0.0000000 -0.0000000 3.5033059 4 Ho 3.9643315 0.0830352 0.0000000 -0.0830352 3.9643315 0.0000000 -0.0000000 -0.0000000 3.4041933 5 Ho 3.9643315 -0.0830352 0.0000000 0.0830352 3.9643315 0.0000000 -0.0000000 -0.0000000 3.4041933 6 Ho 3.9643315 0.0830352 0.0000000 -0.0830352 3.9643315 0.0000000 -0.0000000 -0.0000000 3.4041933 7 In 2.8662144 0.0025548 0.1005881 0.0025548 2.8632644 -0.1742238 0.0023270 -0.0040304 3.4130774 8 In 2.8662144 0.0025548 -0.1005881 0.0025548 2.8632644 0.1742238 -0.0023270 0.0040304 3.4130774 9 In 2.8617894 -0.0000000 -0.2011763 -0.0000000 2.8676895 0.0000000 -0.0046539 0.0000000 3.4130774 10 In 2.8617894 -0.0000000 0.2011763 -0.0000000 2.8676895 0.0000000 0.0046539 -0.0000000 3.4130774 11 In 2.8662144 -0.0025548 -0.1005881 -0.0025548 2.8632644 -0.1742238 -0.0023270 -0.0040304 3.4130774 12 In 2.8662144 -0.0025548 0.1005881 -0.0025548 2.8632644 0.1742238 0.0023270 0.0040304 3.4130774 13 O -2.3590574 0.0221305 0.1295156 0.0221305 -2.3846115 -0.2243276 0.0896241 -0.1552334 -2.3443438 14 O -2.2686556 -0.0400962 0.1093786 -0.0400962 -2.2223565 -0.1894493 0.0679930 -0.1177673 -2.4543588 15 O -2.2686556 -0.0400962 -0.1093786 -0.0400962 -2.2223565 0.1894493 -0.0679930 0.1177673 -2.4543588 16 O -2.3590574 0.0221305 -0.1295156 0.0221305 -2.3846115 0.2243276 -0.0896241 0.1552334 -2.3443438 17 O -2.1936976 0.0090813 0.0000000 -0.0090813 -2.1936976 0.0000000 -0.0000000 -0.0000000 -2.0204796 18 O -2.1914927 0.0000000 0.0000000 -0.0000000 -2.1914927 0.0000000 -0.0000000 -0.0000000 -2.1138576 19 O -2.1914927 0.0000000 0.0000000 -0.0000000 -2.1914927 0.0000000 -0.0000000 -0.0000000 -2.1138576 20 O -2.1936976 -0.0090813 0.0000000 0.0090813 -2.1936976 0.0000000 -0.0000000 -0.0000000 -2.0204796 21 O -2.3973885 0.0000000 -0.2590312 -0.0000000 -2.3462803 0.0000000 -0.1792481 0.0000000 -2.3443438 22 O -2.1992070 -0.0000000 -0.2187572 -0.0000000 -2.2918052 0.0000000 -0.1359860 0.0000000 -2.4543588 23 O -2.3590574 -0.0221305 -0.1295156 -0.0221305 -2.3846115 -0.2243276 -0.0896241 -0.1552334 -2.3443438 24 O -2.1992070 -0.0000000 0.2187572 -0.0000000 -2.2918052 0.0000000 0.1359860 -0.0000000 -2.4543588 25 O -2.3973885 0.0000000 0.2590312 -0.0000000 -2.3462803 0.0000000 0.1792481 -0.0000000 -2.3443438 26 O -2.2686556 0.0400962 -0.1093786 0.0400962 -2.2223565 -0.1894493 -0.0679930 -0.1177673 -2.4543588 27 O -2.1936976 0.0090813 0.0000000 -0.0090813 -2.1936976 0.0000000 -0.0000000 -0.0000000 -2.0204796 28 O -2.1936976 -0.0090813 0.0000000 0.0090813 -2.1936976 0.0000000 -0.0000000 -0.0000000 -2.0204796 29 O -2.2686556 0.0400962 0.1093786 0.0400962 -2.2223565 0.1894493 0.0679930 0.1177673 -2.4543588 30 O -2.3590574 -0.0221305 0.1295156 -0.0221305 -2.3846115 0.2243276 0.0896241 0.1552334 -2.3443438 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 53, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 69, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000009 (xxx) 0.00000009 (xxx) 0.00000009 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000005 (xy) -0.00000005 (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 2026-01-09 00:52:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 00:52:01]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3cm (185) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.248009639424065 0.000000000000000 0.000000000000000 b -3.124004819712033 5.410935070831290 0.000000000000000 c 0.000000000000000 0.000000000000000 12.193477100000001 Atomic positions (fractional): 1 Ho 0.33333333333333 0.66666666666667 0.77034362838790 164.930 2 Ho 0.00000000000000 0.00000000000000 0.73371304433402 164.930 3 Ho 0.00000000000000 0.00000000000000 0.23371304433402 164.930 4 Ho 0.33333333333333 0.66666666666667 0.27034362838790 164.930 5 Ho 0.66666666666667 0.33333333333333 0.27034362838790 164.930 6 Ho 0.66666666666667 0.33333333333333 0.77034362838790 164.930 7 In 0.00000000000000 0.33345946973235 0.50420279679717 114.818 8 In 0.00000000000000 0.66654053026765 0.00420279679717 114.818 9 In 0.33345946973235 0.00000000000000 0.50420279679717 114.818 10 In 0.66654053026765 0.00000000000000 0.00420279679717 114.818 11 In 0.33345946973235 0.33345946973235 0.00420279679717 114.818 12 In 0.66654053026765 0.66654053026765 0.50420279679717 114.818 13 O 0.00000000000000 0.30428059540257 0.33156803127999 15.999 14 O 0.00000000000000 0.36440791106168 0.67463397387439 15.999 15 O 0.00000000000000 0.63559208893832 0.17463397387439 15.999 16 O 0.00000000000000 0.69571940459743 0.83156803127999 15.999 17 O 0.33333333333333 0.66666666666667 0.97188835594481 15.999 18 O 0.00000000000000 0.00000000000000 0.53923850114595 15.999 19 O 0.00000000000000 0.00000000000000 0.03923850114595 15.999 20 O 0.33333333333333 0.66666666666667 0.47188835594481 15.999 21 O 0.30428059540257 0.00000000000000 0.33156803127999 15.999 22 O 0.36440791106168 0.00000000000000 0.67463397387439 15.999 23 O 0.30428059540257 0.30428059540257 0.83156803127999 15.999 24 O 0.63559208893832 0.00000000000000 0.17463397387439 15.999 25 O 0.69571940459743 0.00000000000000 0.83156803127999 15.999 26 O 0.36440791106168 0.36440791106168 0.17463397387439 15.999 27 O 0.66666666666667 0.33333333333333 0.47188835594481 15.999 28 O 0.66666666666667 0.33333333333333 0.97188835594481 15.999 29 O 0.63559208893832 0.63559208893832 0.67463397387439 15.999 30 O 0.69571940459743 0.69571940459743 0.33156803127999 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.496019278848131 0.000000000000000 0.000000000000000 b -6.248009639424066 10.821870141662581 0.000000000000000 c 0.000000000000000 0.000000000000000 12.193477100000001 Atomic positions (fractional): 1 Ho 0.16666666666667 0.33333333333333 0.77034362838790 164.930 > 1 2 Ho 0.66666666666667 0.33333333333333 0.77034362838790 164.930 > 1 3 Ho 0.16666666666667 0.83333333333333 0.77034362838790 164.930 > 1 4 Ho 0.66666666666667 0.83333333333333 0.77034362838790 164.930 > 1 5 Ho 0.00000000000000 0.00000000000000 0.73371304433402 164.930 > 5 6 Ho 0.50000000000000 0.00000000000000 0.73371304433402 164.930 > 5 7 Ho 0.00000000000000 0.50000000000000 0.73371304433402 164.930 > 5 8 Ho 0.50000000000000 0.50000000000000 0.73371304433402 164.930 > 5 9 Ho 0.00000000000000 0.00000000000000 0.23371304433402 164.930 > 9 10 Ho 0.50000000000000 0.00000000000000 0.23371304433402 164.930 > 9 11 Ho 0.00000000000000 0.50000000000000 0.23371304433402 164.930 > 9 12 Ho 0.50000000000000 0.50000000000000 0.23371304433402 164.930 > 9 13 Ho 0.16666666666667 0.33333333333333 0.27034362838790 164.930 > 13 14 Ho 0.66666666666667 0.33333333333333 0.27034362838790 164.930 > 13 15 Ho 0.16666666666667 0.83333333333333 0.27034362838790 164.930 > 13 16 Ho 0.66666666666667 0.83333333333333 0.27034362838790 164.930 > 13 17 Ho 0.33333333333333 0.16666666666667 0.27034362838790 164.930 > 17 18 Ho 0.83333333333333 0.16666666666667 0.27034362838790 164.930 > 17 19 Ho 0.33333333333333 0.66666666666667 0.27034362838790 164.930 > 17 20 Ho 0.83333333333333 0.66666666666667 0.27034362838790 164.930 > 17 21 Ho 0.33333333333333 0.16666666666667 0.77034362838790 164.930 > 21 22 Ho 0.83333333333333 0.16666666666667 0.77034362838790 164.930 > 21 23 Ho 0.33333333333333 0.66666666666667 0.77034362838790 164.930 > 21 24 Ho 0.83333333333333 0.66666666666667 0.77034362838790 164.930 > 21 25 In 0.00000000000000 0.16672973486618 0.50420279679717 114.818 > 25 26 In 0.50000000000000 0.16672973486618 0.50420279679717 114.818 > 25 27 In 0.00000000000000 0.66672973486618 0.50420279679717 114.818 > 25 28 In 0.50000000000000 0.66672973486618 0.50420279679717 114.818 > 25 29 In 0.00000000000000 0.33327026513382 0.00420279679717 114.818 > 29 30 In 0.50000000000000 0.33327026513382 0.00420279679717 114.818 > 29 31 In 0.00000000000000 0.83327026513382 0.00420279679717 114.818 > 29 32 In 0.50000000000000 0.83327026513382 0.00420279679717 114.818 > 29 33 In 0.16672973486618 0.00000000000000 0.50420279679717 114.818 > 33 34 In 0.66672973486618 0.00000000000000 0.50420279679717 114.818 > 33 35 In 0.16672973486618 0.50000000000000 0.50420279679717 114.818 > 33 36 In 0.66672973486618 0.50000000000000 0.50420279679717 114.818 > 33 37 In 0.33327026513382 0.00000000000000 0.00420279679717 114.818 > 37 38 In 0.83327026513382 0.00000000000000 0.00420279679717 114.818 > 37 39 In 0.33327026513382 0.50000000000000 0.00420279679717 114.818 > 37 40 In 0.83327026513382 0.50000000000000 0.00420279679717 114.818 > 37 41 In 0.16672973486618 0.16672973486618 0.00420279679717 114.818 > 41 42 In 0.66672973486618 0.16672973486618 0.00420279679717 114.818 > 41 43 In 0.16672973486618 0.66672973486618 0.00420279679717 114.818 > 41 44 In 0.66672973486618 0.66672973486618 0.00420279679717 114.818 > 41 45 In 0.33327026513382 0.33327026513382 0.50420279679717 114.818 > 45 46 In 0.83327026513382 0.33327026513382 0.50420279679717 114.818 > 45 47 In 0.33327026513382 0.83327026513382 0.50420279679717 114.818 > 45 48 In 0.83327026513382 0.83327026513382 0.50420279679717 114.818 > 45 49 O 0.00000000000000 0.15214029770128 0.33156803127999 15.999 > 49 50 O 0.50000000000000 0.15214029770128 0.33156803127999 15.999 > 49 51 O 0.00000000000000 0.65214029770128 0.33156803127999 15.999 > 49 52 O 0.50000000000000 0.65214029770128 0.33156803127999 15.999 > 49 53 O 0.00000000000000 0.18220395553084 0.67463397387439 15.999 > 53 54 O 0.50000000000000 0.18220395553084 0.67463397387439 15.999 > 53 55 O 0.00000000000000 0.68220395553084 0.67463397387439 15.999 > 53 56 O 0.50000000000000 0.68220395553084 0.67463397387439 15.999 > 53 57 O 0.00000000000000 0.31779604446916 0.17463397387439 15.999 > 57 58 O 0.50000000000000 0.31779604446916 0.17463397387439 15.999 > 57 59 O 0.00000000000000 0.81779604446916 0.17463397387439 15.999 > 57 60 O 0.50000000000000 0.81779604446916 0.17463397387439 15.999 > 57 61 O 0.00000000000000 0.34785970229872 0.83156803127999 15.999 > 61 62 O 0.50000000000000 0.34785970229872 0.83156803127999 15.999 > 61 63 O 0.00000000000000 0.84785970229872 0.83156803127999 15.999 > 61 64 O 0.50000000000000 0.84785970229872 0.83156803127999 15.999 > 61 65 O 0.16666666666667 0.33333333333333 0.97188835594481 15.999 > 65 66 O 0.66666666666667 0.33333333333333 0.97188835594481 15.999 > 65 67 O 0.16666666666667 0.83333333333333 0.97188835594481 15.999 > 65 68 O 0.66666666666667 0.83333333333333 0.97188835594481 15.999 > 65 69 O 0.00000000000000 0.00000000000000 0.53923850114595 15.999 > 69 70 O 0.50000000000000 0.00000000000000 0.53923850114595 15.999 > 69 71 O 0.00000000000000 0.50000000000000 0.53923850114595 15.999 > 69 72 O 0.50000000000000 0.50000000000000 0.53923850114595 15.999 > 69 73 O 0.00000000000000 0.00000000000000 0.03923850114595 15.999 > 73 74 O 0.50000000000000 0.00000000000000 0.03923850114595 15.999 > 73 75 O 0.00000000000000 0.50000000000000 0.03923850114595 15.999 > 73 76 O 0.50000000000000 0.50000000000000 0.03923850114595 15.999 > 73 77 O 0.16666666666667 0.33333333333333 0.47188835594481 15.999 > 77 78 O 0.66666666666667 0.33333333333333 0.47188835594481 15.999 > 77 79 O 0.16666666666667 0.83333333333333 0.47188835594481 15.999 > 77 80 O 0.66666666666667 0.83333333333333 0.47188835594481 15.999 > 77 81 O 0.15214029770128 0.00000000000000 0.33156803127999 15.999 > 81 82 O 0.65214029770128 0.00000000000000 0.33156803127999 15.999 > 81 83 O 0.15214029770128 0.50000000000000 0.33156803127999 15.999 > 81 84 O 0.65214029770128 0.50000000000000 0.33156803127999 15.999 > 81 85 O 0.18220395553084 0.00000000000000 0.67463397387439 15.999 > 85 86 O 0.68220395553084 0.00000000000000 0.67463397387439 15.999 > 85 87 O 0.18220395553084 0.50000000000000 0.67463397387439 15.999 > 85 88 O 0.68220395553084 0.50000000000000 0.67463397387439 15.999 > 85 89 O 0.15214029770128 0.15214029770128 0.83156803127999 15.999 > 89 90 O 0.65214029770128 0.15214029770128 0.83156803127999 15.999 > 89 91 O 0.15214029770128 0.65214029770128 0.83156803127999 15.999 > 89 92 O 0.65214029770128 0.65214029770128 0.83156803127999 15.999 > 89 93 O 0.31779604446916 0.00000000000000 0.17463397387439 15.999 > 93 94 O 0.81779604446916 0.00000000000000 0.17463397387439 15.999 > 93 95 O 0.31779604446916 0.50000000000000 0.17463397387439 15.999 > 93 96 O 0.81779604446916 0.50000000000000 0.17463397387439 15.999 > 93 97 O 0.34785970229872 0.00000000000000 0.83156803127999 15.999 > 97 98 O 0.84785970229872 0.00000000000000 0.83156803127999 15.999 > 97 99 O 0.34785970229872 0.50000000000000 0.83156803127999 15.999 > 97 100 O 0.84785970229872 0.50000000000000 0.83156803127999 15.999 > 97 101 O 0.18220395553084 0.18220395553084 0.17463397387439 15.999 > 101 102 O 0.68220395553084 0.18220395553084 0.17463397387439 15.999 > 101 103 O 0.18220395553084 0.68220395553084 0.17463397387439 15.999 > 101 104 O 0.68220395553084 0.68220395553084 0.17463397387439 15.999 > 101 105 O 0.33333333333333 0.16666666666667 0.47188835594481 15.999 > 105 106 O 0.83333333333333 0.16666666666667 0.47188835594481 15.999 > 105 107 O 0.33333333333333 0.66666666666667 0.47188835594481 15.999 > 105 108 O 0.83333333333333 0.66666666666667 0.47188835594481 15.999 > 105 109 O 0.33333333333333 0.16666666666667 0.97188835594481 15.999 > 109 110 O 0.83333333333333 0.16666666666667 0.97188835594481 15.999 > 109 111 O 0.33333333333333 0.66666666666667 0.97188835594481 15.999 > 109 112 O 0.83333333333333 0.66666666666667 0.97188835594481 15.999 > 109 113 O 0.31779604446916 0.31779604446916 0.67463397387439 15.999 > 113 114 O 0.81779604446916 0.31779604446916 0.67463397387439 15.999 > 113 115 O 0.31779604446916 0.81779604446916 0.67463397387439 15.999 > 113 116 O 0.81779604446916 0.81779604446916 0.67463397387439 15.999 > 113 117 O 0.34785970229872 0.34785970229872 0.33156803127999 15.999 > 117 118 O 0.84785970229872 0.34785970229872 0.33156803127999 15.999 > 117 119 O 0.34785970229872 0.84785970229872 0.33156803127999 15.999 > 117 120 O 0.84785970229872 0.84785970229872 0.33156803127999 15.999 > 117 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.4586872 -0.0000000 0.0000000 0.0000000 4.4586872 0.0000000 0.0000000 0.0000000 4.5968509 -------------------------- Born effective charges -------------------------- 1 Ho 3.9643315 -0.0830352 0.0000000 0.0830352 3.9643315 0.0000000 -0.0000000 -0.0000000 3.4041933 2 Ho 3.9080282 -0.0000000 0.0000000 -0.0000000 3.9080282 0.0000000 -0.0000000 -0.0000000 3.5033059 3 Ho 3.9080282 -0.0000000 0.0000000 -0.0000000 3.9080282 0.0000000 -0.0000000 -0.0000000 3.5033059 4 Ho 3.9643315 0.0830352 0.0000000 -0.0830352 3.9643315 0.0000000 -0.0000000 -0.0000000 3.4041933 5 Ho 3.9643315 -0.0830352 0.0000000 0.0830352 3.9643315 0.0000000 -0.0000000 -0.0000000 3.4041933 6 Ho 3.9643315 0.0830352 0.0000000 -0.0830352 3.9643315 0.0000000 -0.0000000 -0.0000000 3.4041933 7 In 2.8662144 0.0025548 0.1005881 0.0025548 2.8632644 -0.1742238 0.0023270 -0.0040304 3.4130774 8 In 2.8662144 0.0025548 -0.1005881 0.0025548 2.8632644 0.1742238 -0.0023270 0.0040304 3.4130774 9 In 2.8617894 -0.0000000 -0.2011763 -0.0000000 2.8676895 0.0000000 -0.0046539 0.0000000 3.4130774 10 In 2.8617894 -0.0000000 0.2011763 -0.0000000 2.8676895 0.0000000 0.0046539 -0.0000000 3.4130774 11 In 2.8662144 -0.0025548 -0.1005881 -0.0025548 2.8632644 -0.1742238 -0.0023270 -0.0040304 3.4130774 12 In 2.8662144 -0.0025548 0.1005881 -0.0025548 2.8632644 0.1742238 0.0023270 0.0040304 3.4130774 13 O -2.3590574 0.0221305 0.1295156 0.0221305 -2.3846115 -0.2243276 0.0896241 -0.1552334 -2.3443438 14 O -2.2686556 -0.0400962 0.1093786 -0.0400962 -2.2223565 -0.1894493 0.0679930 -0.1177673 -2.4543588 15 O -2.2686556 -0.0400962 -0.1093786 -0.0400962 -2.2223565 0.1894493 -0.0679930 0.1177673 -2.4543588 16 O -2.3590574 0.0221305 -0.1295156 0.0221305 -2.3846115 0.2243276 -0.0896241 0.1552334 -2.3443438 17 O -2.1936976 0.0090813 0.0000000 -0.0090813 -2.1936976 0.0000000 -0.0000000 -0.0000000 -2.0204796 18 O -2.1914927 0.0000000 0.0000000 -0.0000000 -2.1914927 0.0000000 -0.0000000 -0.0000000 -2.1138576 19 O -2.1914927 0.0000000 0.0000000 -0.0000000 -2.1914927 0.0000000 -0.0000000 -0.0000000 -2.1138576 20 O -2.1936976 -0.0090813 0.0000000 0.0090813 -2.1936976 0.0000000 -0.0000000 -0.0000000 -2.0204796 21 O -2.3973885 0.0000000 -0.2590312 -0.0000000 -2.3462803 0.0000000 -0.1792481 0.0000000 -2.3443438 22 O -2.1992070 -0.0000000 -0.2187572 -0.0000000 -2.2918052 0.0000000 -0.1359860 0.0000000 -2.4543588 23 O -2.3590574 -0.0221305 -0.1295156 -0.0221305 -2.3846115 -0.2243276 -0.0896241 -0.1552334 -2.3443438 24 O -2.1992070 -0.0000000 0.2187572 -0.0000000 -2.2918052 0.0000000 0.1359860 -0.0000000 -2.4543588 25 O -2.3973885 0.0000000 0.2590312 -0.0000000 -2.3462803 0.0000000 0.1792481 -0.0000000 -2.3443438 26 O -2.2686556 0.0400962 -0.1093786 0.0400962 -2.2223565 -0.1894493 -0.0679930 -0.1177673 -2.4543588 27 O -2.1936976 0.0090813 0.0000000 -0.0090813 -2.1936976 0.0000000 -0.0000000 -0.0000000 -2.0204796 28 O -2.1936976 -0.0090813 0.0000000 0.0090813 -2.1936976 0.0000000 -0.0000000 -0.0000000 -2.0204796 29 O -2.2686556 0.0400962 0.1093786 0.0400962 -2.2223565 0.1894493 0.0679930 0.1177673 -2.4543588 30 O -2.3590574 -0.0221305 0.1295156 -0.0221305 -2.3846115 0.2243276 0.0896241 0.1552334 -2.3443438 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000009 (xxx) 0.00000009 (xxx) 0.00000009 (xxx) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 9 9 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: 0.56, Number of G-points: 313, 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: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 1.816 ( 0.000 0.000 0.000) 0.000 1.816 ( 0.000 0.000 -0.000) 0.000 2.373 ( 0.000 -0.000 0.000) 0.000 2.373 ( 0.000 0.000 -0.000) 0.000 2.819 ( 0.000 0.000 0.000) 0.000 2.819 ( -0.000 -0.000 0.000) 0.000 2.904 ( 0.000 0.000 0.000) 0.000 3.136 ( 0.000 -0.000 0.000) 0.000 3.243 ( -0.000 0.000 0.000) 0.000 3.633 ( 0.000 0.000 0.000) 0.000 3.835 ( 0.000 0.000 0.000) 0.000 3.835 ( 0.000 -0.000 0.000) 0.000 3.958 ( 0.000 0.000 -0.000) 0.000 3.958 ( -0.000 0.000 0.000) 0.000 4.086 ( 0.000 -0.000 -0.000) 0.000 4.086 ( -0.000 0.000 -0.000) 0.000 4.126 ( 0.000 0.000 0.000) 0.000 4.126 ( 0.000 -0.000 0.000) 0.000 4.243 ( 0.000 0.000 0.000) 0.000 4.707 ( 0.000 -0.000 -0.000) 0.000 4.707 ( -0.000 0.000 -0.000) 0.000 4.729 ( 0.000 -0.000 0.000) 0.000 4.807 ( 0.000 -0.000 0.000) 0.000 4.807 ( -0.000 0.000 0.000) 0.000 5.645 ( 0.000 0.000 -0.000) 0.000 5.645 ( 0.000 0.000 -0.000) 0.000 5.726 ( 0.000 -0.000 -0.000) 0.000 5.726 ( -0.000 0.000 -0.000) 0.000 5.734 ( 0.000 0.000 0.000) 0.000 5.986 ( 0.000 0.000 -0.000) 0.000 6.161 ( 0.000 0.000 0.000) 0.000 6.214 ( 0.000 0.000 0.000) 0.000 6.359 ( 0.000 -0.000 -0.000) 0.000 7.126 ( 0.000 -0.000 0.000) 0.000 7.238 ( 0.000 0.000 0.000) 0.000 8.026 ( 0.000 -0.000 0.000) 0.000 8.026 ( 0.000 0.000 0.000) 0.000 8.073 ( 0.000 -0.000 0.000) 0.000 8.073 ( 0.000 0.000 0.000) 0.000 8.278 ( 0.000 -0.000 0.000) 0.000 8.486 ( 0.000 0.000 0.000) 0.000 9.410 ( 0.000 0.000 0.000) 0.000 9.480 ( -0.000 -0.000 0.000) 0.000 9.480 ( 0.000 0.000 0.000) 0.000 9.488 ( -0.000 0.000 -0.000) 0.000 9.683 ( 0.000 -0.000 -0.000) 0.000 9.683 ( 0.000 0.000 -0.000) 0.000 9.776 ( 0.000 0.000 0.000) 0.000 10.719 ( -0.000 0.000 0.000) 0.000 10.719 ( 0.000 -0.000 0.000) 0.000 10.762 ( 0.000 0.000 -0.000) 0.000 10.812 ( 0.000 0.000 -0.000) 0.000 10.812 ( 0.000 0.000 0.000) 0.000 11.251 ( 0.000 -0.000 -0.000) 0.000 11.251 ( 0.000 0.000 -0.000) 0.000 11.267 ( -0.000 0.000 -0.000) 0.000 11.304 ( -0.000 -0.000 0.000) 0.000 11.304 ( 0.000 0.000 0.000) 0.000 12.308 ( -0.000 0.000 0.000) 0.000 12.554 ( 0.000 0.000 0.000) 0.000 12.554 ( 0.000 0.000 -0.000) 0.000 12.660 ( 0.000 0.000 0.000) 0.000 12.660 ( 0.000 -0.000 -0.000) 0.000 13.053 ( 0.000 0.000 0.000) 0.000 14.155 ( 0.000 0.000 0.000) 0.000 14.187 ( 0.000 -0.000 -0.000) 0.000 14.331 ( 0.000 0.000 -0.000) 0.000 14.430 ( 0.000 -0.000 0.000) 0.000 14.430 ( -0.000 0.000 -0.000) 0.000 14.523 ( 0.000 0.000 0.000) 0.000 14.523 ( 0.000 -0.000 -0.000) 0.000 15.487 ( 0.000 -0.000 -0.000) 0.000 15.487 ( 0.000 -0.000 0.000) 0.000 15.529 ( -0.000 -0.000 -0.000) 0.000 15.529 ( 0.000 0.000 -0.000) 0.000 16.353 ( 0.000 -0.000 -0.000) 0.000 16.415 ( 0.000 -0.000 0.000) 0.000 16.415 ( 0.000 0.000 -0.000) 0.000 16.479 ( 0.000 0.000 -0.000) 0.000 16.479 ( 0.000 0.000 0.000) 0.000 17.554 ( 0.000 0.000 -0.000) 0.000 17.554 ( 0.000 -0.000 0.000) 0.000 17.594 ( 0.000 0.000 0.000) 0.000 17.594 ( 0.000 0.000 0.000) 0.000 17.811 ( 0.000 -0.000 -0.000) 0.000 17.936 ( -0.000 -0.000 0.000) 0.000 18.805 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.560 ( 23.447 13.537 0.000) 27.074 0.596 ( 24.928 14.392 0.000) 28.784 1.094 ( 45.263 26.132 0.000) 52.265 1.897 ( 6.609 3.816 0.000) 7.632 1.971 ( 11.926 6.885 0.000) 13.771 2.415 ( 3.489 2.014 0.000) 4.029 2.509 ( 10.448 6.032 0.000) 12.064 2.851 ( 2.689 1.553 0.000) 3.105 2.916 ( 0.933 0.538 0.000) 1.077 2.976 ( 12.198 7.043 0.000) 14.085 3.154 ( 1.714 0.990 0.000) 1.979 3.207 ( -2.877 -1.661 0.000) 3.322 3.558 ( -5.564 -3.213 0.000) 6.425 3.747 ( -7.026 -4.057 0.000) 8.113 3.795 ( -5.674 -3.276 0.000) 6.552 3.857 ( -12.211 -7.050 0.000) 14.100 3.869 ( -12.507 -7.221 0.000) 14.441 3.939 ( -2.402 -1.387 0.000) 2.773 4.021 ( 3.464 2.000 0.000) 3.999 4.071 ( -7.811 -4.509 0.000) 9.019 4.099 ( -5.197 -3.000 0.000) 6.001 4.317 ( 5.834 3.368 0.000) 6.736 4.527 ( -11.456 -6.614 0.000) 13.228 4.563 ( -8.702 -5.024 0.000) 10.049 4.776 ( 3.715 2.145 0.000) 4.290 4.884 ( 2.560 1.478 0.000) 2.956 4.938 ( 6.487 3.745 0.000) 7.490 5.441 ( -8.904 -5.141 0.000) 10.282 5.460 ( -6.766 -3.906 0.000) 7.813 5.780 ( 3.097 1.788 0.000) 3.576 5.880 ( 5.408 3.123 0.000) 6.245 5.950 ( 7.798 4.502 0.000) 9.004 6.004 ( 1.866 1.078 0.000) 2.155 6.172 ( 0.663 0.383 0.000) 0.765 6.260 ( 3.700 2.136 0.000) 4.272 6.357 ( -0.184 -0.106 0.000) 0.212 7.193 ( 5.974 3.449 0.000) 6.899 7.334 ( 8.143 4.701 0.000) 9.402 7.965 ( -4.403 -2.542 0.000) 5.084 8.071 ( 3.747 2.163 0.000) 4.326 8.100 ( 1.964 1.134 0.000) 2.267 8.267 ( -0.736 -0.425 0.000) 0.850 8.431 ( -4.332 -2.501 0.000) 5.002 9.327 ( -6.731 -3.886 0.000) 7.772 9.395 ( -2.097 -1.211 0.000) 2.422 9.458 ( -1.585 -0.915 0.000) 1.830 9.580 ( 1.912 1.104 0.000) 2.207 9.628 ( -4.185 -2.416 0.000) 4.833 9.672 ( -0.990 -0.572 0.000) 1.143 9.766 ( -0.830 -0.479 0.000) 0.959 10.541 ( -5.278 -3.047 0.000) 6.095 10.641 ( -5.596 -3.231 0.000) 6.462 10.664 ( -4.812 -2.778 0.000) 5.557 10.728 ( -2.832 -1.635 0.000) 3.270 10.805 ( -0.559 -0.323 0.000) 0.646 10.971 ( -3.964 -2.289 0.000) 4.577 11.155 ( -7.466 -4.310 0.000) 8.621 11.231 ( -1.819 -1.050 0.000) 2.101 11.270 ( 0.085 0.049 0.000) 0.098 11.296 ( -0.601 -0.347 0.000) 0.694 12.251 ( -2.446 -1.412 0.000) 2.825 12.291 ( 0.427 0.247 0.000) 0.493 12.450 ( -6.814 -3.934 0.000) 7.868 12.622 ( -5.161 -2.979 0.000) 5.959 12.637 ( 7.406 4.276 0.000) 8.551 12.885 ( 15.254 8.807 0.000) 17.614 13.355 ( 16.955 9.789 0.000) 19.578 13.846 ( -17.163 -9.909 0.000) 19.818 14.212 ( -6.583 -3.800 0.000) 7.601 14.223 ( 2.894 1.671 0.000) 3.342 14.514 ( 3.998 2.309 0.000) 4.617 14.558 ( 2.768 1.598 0.000) 3.196 14.747 ( 10.011 5.780 0.000) 11.560 15.342 ( -3.699 -2.136 0.000) 4.272 15.383 ( -7.846 -4.530 0.000) 9.060 15.472 ( -1.259 -0.727 0.000) 1.453 15.516 ( -1.494 -0.863 0.000) 1.725 16.322 ( -2.729 -1.575 0.000) 3.151 16.386 ( -0.876 -0.506 0.000) 1.012 16.413 ( -0.702 -0.405 0.000) 0.811 16.508 ( 4.009 2.315 0.000) 4.629 16.513 ( 2.093 1.209 0.000) 2.417 17.173 ( -9.266 -5.350 0.000) 10.699 17.533 ( -1.080 -0.624 0.000) 1.247 17.566 ( 1.077 0.622 0.000) 1.244 17.613 ( 1.355 0.782 0.000) 1.565 17.627 ( 2.524 1.457 0.000) 2.914 17.887 ( 4.809 2.776 0.000) 5.553 18.041 ( 6.948 4.012 0.000) 8.023 18.732 ( -5.934 -3.426 0.000) 6.853 ======================= Grid point 2 (3/36) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( 22.730 13.123 0.000) 26.246 1.169 ( 23.282 13.442 0.000) 26.884 2.089 ( 20.073 11.589 0.000) 23.178 2.149 ( 32.117 18.543 0.000) 37.086 2.309 ( 15.096 8.716 0.000) 17.431 2.532 ( 6.102 3.523 0.000) 7.046 2.796 ( 12.224 7.057 0.000) 14.115 2.929 ( 2.346 1.354 0.000) 2.709 2.957 ( 3.766 2.174 0.000) 4.349 3.108 ( -5.270 -3.042 0.000) 6.085 3.221 ( 3.421 1.975 0.000) 3.951 3.324 ( 10.552 6.092 0.000) 12.184 3.383 ( -12.583 -7.265 0.000) 14.530 3.459 ( -7.599 -4.388 0.000) 8.775 3.476 ( -14.949 -8.631 0.000) 17.262 3.591 ( -10.611 -6.126 0.000) 12.252 3.702 ( -6.900 -3.984 0.000) 7.967 3.807 ( -12.248 -7.072 0.000) 14.143 3.855 ( -4.922 -2.842 0.000) 5.683 3.929 ( -7.286 -4.207 0.000) 8.414 4.098 ( 0.894 0.516 0.000) 1.032 4.231 ( -10.407 -6.009 0.000) 12.017 4.321 ( -11.449 -6.610 0.000) 13.220 4.513 ( 10.511 6.068 0.000) 12.137 4.892 ( 5.398 3.117 0.000) 6.233 4.895 ( -1.674 -0.967 0.000) 1.933 4.998 ( -1.499 -0.866 0.000) 1.731 5.355 ( 2.637 1.522 0.000) 3.044 5.372 ( -0.927 -0.535 0.000) 1.070 5.831 ( -0.563 -0.325 0.000) 0.650 5.933 ( -1.160 -0.670 0.000) 1.340 6.012 ( 1.361 0.786 0.000) 1.572 6.079 ( 0.753 0.435 0.000) 0.869 6.156 ( -2.995 -1.729 0.000) 3.458 6.368 ( 1.735 1.002 0.000) 2.003 6.372 ( 5.168 2.984 0.000) 5.967 7.422 ( 13.261 7.656 0.000) 15.313 7.615 ( 14.958 8.636 0.000) 17.272 7.856 ( -4.125 -2.382 0.000) 4.763 8.140 ( 0.664 0.384 0.000) 0.767 8.201 ( 7.027 4.057 0.000) 8.114 8.242 ( -3.402 -1.964 0.000) 3.929 8.334 ( -0.591 -0.341 0.000) 0.682 9.185 ( -5.064 -2.924 0.000) 5.848 9.286 ( -6.715 -3.877 0.000) 7.754 9.372 ( -6.124 -3.536 0.000) 7.071 9.509 ( -5.725 -3.305 0.000) 6.611 9.575 ( -2.109 -1.218 0.000) 2.435 9.626 ( -3.147 -1.817 0.000) 3.634 9.732 ( -2.226 -1.285 0.000) 2.570 10.373 ( -7.752 -4.476 0.000) 8.952 10.499 ( -8.301 -4.792 0.000) 9.585 10.506 ( -5.229 -3.019 0.000) 6.038 10.635 ( -4.737 -2.735 0.000) 5.470 10.775 ( -2.959 -1.709 0.000) 3.417 10.845 ( -6.304 -3.640 0.000) 7.279 10.952 ( -7.902 -4.562 0.000) 9.125 11.172 ( -2.835 -1.637 0.000) 3.274 11.254 ( -1.642 -0.948 0.000) 1.896 11.281 ( -0.622 -0.359 0.000) 0.718 12.188 ( -1.878 -1.084 0.000) 2.169 12.332 ( -3.155 -1.822 0.000) 3.643 12.355 ( 4.571 2.639 0.000) 5.278 12.540 ( -1.916 -1.106 0.000) 2.213 12.863 ( 10.328 5.963 0.000) 11.926 13.243 ( 9.355 5.401 0.000) 10.802 13.524 ( -4.592 -2.651 0.000) 5.302 13.720 ( 12.627 7.290 0.000) 14.580 14.069 ( -4.960 -2.864 0.000) 5.728 14.320 ( 5.218 3.013 0.000) 6.026 14.592 ( 2.650 1.530 0.000) 3.060 14.637 ( 3.508 2.025 0.000) 4.051 14.836 ( -3.952 -2.282 0.000) 4.563 15.195 ( -5.954 -3.437 0.000) 6.875 15.232 ( -5.173 -2.986 0.000) 5.973 15.435 ( -1.605 -0.926 0.000) 1.853 15.452 ( -3.756 -2.168 0.000) 4.337 16.221 ( -6.036 -3.485 0.000) 6.969 16.361 ( -1.303 -0.752 0.000) 1.504 16.423 ( 1.985 1.146 0.000) 2.292 16.556 ( 1.203 0.694 0.000) 1.389 16.666 ( 8.831 5.099 0.000) 10.197 16.949 ( -8.316 -4.801 0.000) 9.603 17.512 ( -0.894 -0.516 0.000) 1.033 17.605 ( 2.083 1.203 0.000) 2.405 17.653 ( 2.054 1.186 0.000) 2.371 17.705 ( 3.863 2.230 0.000) 4.460 17.984 ( 2.874 1.660 0.000) 3.319 18.187 ( 4.475 2.584 0.000) 5.167 18.543 ( -9.504 -5.487 0.000) 10.974 ======================= Grid point 3 (4/36) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.635 ( 21.621 12.483 0.000) 24.966 1.691 ( 20.475 11.821 0.000) 23.642 2.379 ( 11.825 6.827 0.000) 13.655 2.640 ( 12.331 7.119 0.000) 14.238 2.664 ( 2.675 1.544 0.000) 3.089 2.899 ( -2.624 -1.515 0.000) 3.029 2.940 ( -3.320 -1.917 0.000) 3.833 2.983 ( -2.834 -1.636 0.000) 3.273 3.006 ( 2.630 1.519 0.000) 3.037 3.079 ( -11.500 -6.640 0.000) 13.279 3.081 ( 14.318 8.267 0.000) 16.534 3.109 ( 8.465 4.888 0.000) 9.775 3.270 ( -5.958 -3.440 0.000) 6.879 3.319 ( 2.615 1.510 0.000) 3.020 3.396 ( -1.445 -0.834 0.000) 1.668 3.406 ( -9.555 -5.517 0.000) 11.033 3.560 ( -7.852 -4.533 0.000) 9.066 3.580 ( -7.272 -4.199 0.000) 8.397 3.736 ( -4.422 -2.553 0.000) 5.106 3.858 ( -8.596 -4.963 0.000) 9.926 3.934 ( 3.830 2.211 0.000) 4.423 4.029 ( -12.898 -7.446 0.000) 14.893 4.335 ( 14.320 8.268 0.000) 16.536 4.743 ( 3.522 2.033 0.000) 4.067 4.779 ( -8.994 -5.193 0.000) 10.385 4.947 ( 7.526 4.345 0.000) 8.691 5.122 ( 10.110 5.837 0.000) 11.674 5.408 ( 3.729 2.153 0.000) 4.305 5.463 ( 4.633 2.675 0.000) 5.350 5.691 ( -11.215 -6.475 0.000) 12.950 5.828 ( -7.445 -4.298 0.000) 8.597 6.020 ( -8.145 -4.703 0.000) 9.405 6.027 ( -3.560 -2.056 0.000) 4.111 6.072 ( 2.426 1.401 0.000) 2.801 6.433 ( 3.147 1.817 0.000) 3.634 6.480 ( 3.623 2.092 0.000) 4.183 7.792 ( -1.008 -0.582 0.000) 1.164 7.799 ( 17.632 10.180 0.000) 20.359 8.001 ( 16.500 9.526 0.000) 19.052 8.083 ( -6.558 -3.786 0.000) 7.573 8.152 ( -0.730 -0.422 0.000) 0.843 8.387 ( 8.090 4.671 0.000) 9.342 8.420 ( 5.582 3.223 0.000) 6.446 9.057 ( -6.676 -3.854 0.000) 7.708 9.153 ( -2.726 -1.574 0.000) 3.148 9.159 ( -11.738 -6.777 0.000) 13.553 9.357 ( -6.797 -3.924 0.000) 7.849 9.497 ( -3.996 -2.307 0.000) 4.615 9.514 ( -6.141 -3.545 0.000) 7.091 9.653 ( -4.379 -2.528 0.000) 5.056 10.234 ( -3.223 -1.861 0.000) 3.722 10.323 ( -5.601 -3.234 0.000) 6.467 10.405 ( -3.104 -1.792 0.000) 3.584 10.520 ( -4.612 -2.663 0.000) 5.325 10.622 ( -8.400 -4.850 0.000) 9.699 10.688 ( -6.564 -3.790 0.000) 7.579 10.853 ( -1.405 -0.811 0.000) 1.623 11.113 ( -1.827 -1.055 0.000) 2.109 11.197 ( -2.868 -1.656 0.000) 3.312 11.267 ( -0.536 -0.309 0.000) 0.619 12.180 ( 0.857 0.495 0.000) 0.990 12.281 ( -1.369 -0.790 0.000) 1.581 12.478 ( 5.284 3.051 0.000) 6.101 12.528 ( 0.690 0.398 0.000) 0.797 13.011 ( -1.362 -0.786 0.000) 1.573 13.237 ( 2.115 1.221 0.000) 2.443 13.749 ( 13.235 7.641 0.000) 15.283 13.928 ( 5.138 2.967 0.000) 5.933 14.004 ( 0.035 0.020 0.000) 0.040 14.452 ( 4.955 2.861 0.000) 5.722 14.620 ( -11.411 -6.588 0.000) 13.176 14.643 ( 1.552 0.896 0.000) 1.792 14.713 ( 2.626 1.516 0.000) 3.032 15.096 ( -3.663 -2.115 0.000) 4.230 15.124 ( -3.230 -1.865 0.000) 3.730 15.351 ( -4.391 -2.535 0.000) 5.071 15.419 ( 0.850 0.491 0.000) 0.981 16.027 ( -10.079 -5.819 0.000) 11.638 16.326 ( -1.523 -0.880 0.000) 1.759 16.491 ( 3.108 1.794 0.000) 3.588 16.561 ( -0.566 -0.327 0.000) 0.653 16.818 ( -2.791 -1.611 0.000) 3.222 16.906 ( 10.929 6.310 0.000) 12.620 17.475 ( -2.693 -1.555 0.000) 3.110 17.657 ( 2.079 1.200 0.000) 2.400 17.712 ( 2.870 1.657 0.000) 3.314 17.802 ( 4.172 2.409 0.000) 4.818 18.017 ( -0.059 -0.034 0.000) 0.069 18.243 ( 0.598 0.345 0.000) 0.690 18.310 ( -9.521 -5.497 0.000) 10.994 ======================= Grid point 4 (5/36) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.122 ( 14.969 8.643 0.000) 17.285 2.132 ( 20.307 11.724 0.000) 23.449 2.498 ( -9.598 -5.541 0.000) 11.083 2.598 ( -18.757 -10.829 0.000) 21.658 2.624 ( 2.860 1.651 0.000) 3.302 2.781 ( 1.079 0.623 0.000) 1.246 2.876 ( 6.776 3.912 0.000) 7.824 2.939 ( -2.446 -1.412 0.000) 2.825 2.991 ( 4.206 2.428 0.000) 4.857 3.053 ( -2.611 -1.508 0.000) 3.015 3.088 ( -8.633 -4.984 0.000) 9.968 3.115 ( 0.587 0.339 0.000) 0.678 3.256 ( -0.538 -0.311 0.000) 0.621 3.354 ( -1.894 -1.093 0.000) 2.187 3.361 ( -8.553 -4.938 0.000) 9.876 3.400 ( 7.946 4.588 0.000) 9.175 3.458 ( 1.098 0.634 0.000) 1.268 3.666 ( -4.583 -2.646 0.000) 5.291 3.673 ( -1.598 -0.923 0.000) 1.845 3.724 ( -11.921 -6.883 0.000) 13.765 3.854 ( 23.597 13.624 0.000) 27.247 4.041 ( 5.081 2.934 0.000) 5.867 4.450 ( -18.533 -10.700 0.000) 21.400 4.723 ( -1.301 -0.751 0.000) 1.503 4.806 ( 22.605 13.051 0.000) 26.102 5.262 ( 14.373 8.299 0.000) 16.597 5.318 ( -19.407 -11.205 0.000) 22.409 5.390 ( 11.149 6.437 0.000) 12.874 5.514 ( 3.628 2.094 0.000) 4.189 5.533 ( -0.036 -0.021 0.000) 0.042 5.602 ( -10.098 -5.830 0.000) 11.660 5.792 ( -9.794 -5.655 0.000) 11.310 5.929 ( -3.326 -1.920 0.000) 3.840 6.121 ( 1.189 0.687 0.000) 1.373 6.493 ( 1.452 0.838 0.000) 1.677 6.538 ( 1.266 0.731 0.000) 1.462 7.810 ( 2.248 1.298 0.000) 2.596 7.933 ( -5.219 -3.013 0.000) 6.027 8.147 ( -0.007 -0.004 0.000) 0.008 8.188 ( 12.162 7.022 0.000) 14.044 8.345 ( 11.677 6.742 0.000) 13.483 8.538 ( 3.352 1.935 0.000) 3.870 8.544 ( 3.828 2.210 0.000) 4.420 8.845 ( -12.766 -7.371 0.000) 14.741 8.914 ( -4.082 -2.357 0.000) 4.714 9.142 ( 1.300 0.750 0.000) 1.501 9.213 ( -4.757 -2.746 0.000) 5.493 9.379 ( -3.795 -2.191 0.000) 4.382 9.415 ( -2.198 -1.269 0.000) 2.538 9.550 ( -3.278 -1.892 0.000) 3.785 10.213 ( 0.537 0.310 0.000) 0.620 10.249 ( -1.016 -0.587 0.000) 1.173 10.368 ( 0.184 0.106 0.000) 0.212 10.426 ( -3.258 -1.881 0.000) 3.762 10.457 ( -4.334 -2.502 0.000) 5.005 10.559 ( -3.446 -1.989 0.000) 3.979 10.836 ( -0.310 -0.179 0.000) 0.358 11.096 ( 0.412 0.238 0.000) 0.476 11.133 ( -2.253 -1.301 0.000) 2.601 11.258 ( -0.206 -0.119 0.000) 0.237 12.203 ( 0.722 0.417 0.000) 0.834 12.260 ( -0.403 -0.233 0.000) 0.466 12.554 ( 0.902 0.521 0.000) 1.042 12.581 ( 2.757 1.592 0.000) 3.183 12.918 ( -3.217 -1.857 0.000) 3.714 13.326 ( 2.478 1.430 0.000) 2.861 13.984 ( 6.154 3.553 0.000) 7.106 13.995 ( 1.112 0.642 0.000) 1.283 14.069 ( 3.528 2.037 0.000) 4.074 14.371 ( -7.865 -4.541 0.000) 9.082 14.525 ( 1.329 0.767 0.000) 1.534 14.672 ( 0.656 0.379 0.000) 0.758 14.745 ( 0.203 0.117 0.000) 0.234 15.016 ( -2.335 -1.348 0.000) 2.696 15.092 ( -0.044 -0.025 0.000) 0.051 15.269 ( -2.000 -1.155 0.000) 2.310 15.498 ( 5.490 3.170 0.000) 6.339 15.778 ( -9.493 -5.481 0.000) 10.962 16.298 ( -0.688 -0.397 0.000) 0.795 16.546 ( -0.429 -0.248 0.000) 0.496 16.547 ( 1.310 0.756 0.000) 1.513 16.788 ( -0.324 -0.187 0.000) 0.374 17.160 ( 9.868 5.697 0.000) 11.395 17.369 ( -6.359 -3.671 0.000) 7.343 17.694 ( 0.873 0.504 0.000) 1.008 17.780 ( 2.275 1.314 0.000) 2.627 17.893 ( 3.147 1.817 0.000) 3.633 17.990 ( -1.818 -1.050 0.000) 2.099 18.127 ( -4.887 -2.822 0.000) 5.643 18.240 ( -0.409 -0.236 0.000) 0.472 ======================= Grid point 10 (6/36) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.942 ( 12.403 21.482 0.000) 24.805 1.020 ( 13.760 23.833 0.000) 27.519 1.871 ( 25.128 43.522 0.000) 50.255 2.035 ( 5.307 9.193 0.000) 10.615 2.218 ( 8.943 15.489 0.000) 17.886 2.476 ( 2.615 4.529 0.000) 5.229 2.730 ( 7.570 13.112 0.000) 15.141 2.906 ( 1.988 3.444 0.000) 3.977 2.939 ( 1.108 1.920 0.000) 2.217 3.146 ( -2.303 -3.989 0.000) 4.606 3.195 ( 2.455 4.252 0.000) 4.910 3.237 ( 8.551 14.810 0.000) 17.101 3.436 ( -4.972 -8.613 0.000) 9.945 3.554 ( -8.693 -15.057 0.000) 17.387 3.572 ( -9.699 -16.799 0.000) 19.398 3.668 ( -4.344 -7.524 0.000) 8.688 3.703 ( -5.185 -8.980 0.000) 10.369 3.895 ( -6.207 -10.751 0.000) 12.414 3.914 ( -3.136 -5.433 0.000) 6.273 3.984 ( -3.143 -5.443 0.000) 6.285 4.054 ( 0.706 1.223 0.000) 1.413 4.332 ( -7.152 -12.388 0.000) 14.304 4.353 ( -7.326 -12.689 0.000) 14.652 4.453 ( 5.723 9.912 0.000) 11.446 4.858 ( 3.328 5.764 0.000) 6.656 4.955 ( 0.817 1.416 0.000) 1.635 4.988 ( 1.245 2.157 0.000) 2.491 5.336 ( -2.202 -3.813 0.000) 4.403 5.375 ( -1.302 -2.256 0.000) 2.605 5.819 ( 1.454 2.518 0.000) 2.908 5.926 ( -0.059 -0.102 0.000) 0.117 6.024 ( 0.604 1.047 0.000) 1.209 6.081 ( 2.547 4.411 0.000) 5.094 6.195 ( 0.913 1.581 0.000) 1.825 6.316 ( 1.283 2.222 0.000) 2.566 6.346 ( -0.188 -0.325 0.000) 0.375 7.344 ( 6.585 11.406 0.000) 13.170 7.522 ( 7.644 13.240 0.000) 15.288 7.887 ( -2.565 -4.443 0.000) 5.130 8.125 ( 1.594 2.761 0.000) 3.188 8.166 ( 2.716 4.704 0.000) 5.432 8.269 ( 0.963 1.668 0.000) 1.925 8.335 ( -3.584 -6.207 0.000) 7.168 9.230 ( -2.819 -4.882 0.000) 5.637 9.298 ( -4.089 -7.083 0.000) 8.179 9.420 ( -2.611 -4.522 0.000) 5.222 9.539 ( -2.799 -4.848 0.000) 5.598 9.570 ( -1.371 -2.375 0.000) 2.742 9.669 ( -0.527 -0.913 0.000) 1.054 9.740 ( -1.371 -2.375 0.000) 2.742 10.426 ( -4.516 -7.822 0.000) 9.032 10.514 ( -4.573 -7.921 0.000) 9.146 10.555 ( -4.267 -7.390 0.000) 8.534 10.665 ( -2.496 -4.324 0.000) 4.992 10.755 ( -1.802 -3.121 0.000) 3.604 10.943 ( -1.162 -2.013 0.000) 2.325 11.011 ( -4.606 -7.977 0.000) 9.211 11.200 ( -1.547 -2.680 0.000) 3.094 11.254 ( -0.740 -1.282 0.000) 1.481 11.277 ( -0.871 -1.509 0.000) 1.742 12.196 ( -1.100 -1.905 0.000) 2.200 12.336 ( -0.947 -1.640 0.000) 1.894 12.402 ( -0.593 -1.028 0.000) 1.187 12.466 ( 1.166 2.019 0.000) 2.331 12.917 ( 3.561 6.168 0.000) 7.123 13.045 ( 7.773 13.463 0.000) 15.546 13.580 ( -7.066 -12.238 0.000) 14.131 13.681 ( 10.568 18.304 0.000) 21.136 14.100 ( -3.239 -5.611 0.000) 6.479 14.262 ( 1.168 2.024 0.000) 2.337 14.565 ( 2.443 4.232 0.000) 4.887 14.651 ( 2.458 4.258 0.000) 4.916 14.842 ( 0.296 0.513 0.000) 0.593 15.203 ( -4.504 -7.801 0.000) 9.007 15.325 ( -2.487 -4.307 0.000) 4.974 15.398 ( -2.178 -3.772 0.000) 4.356 15.490 ( -1.456 -2.522 0.000) 2.913 16.252 ( -3.032 -5.252 0.000) 6.064 16.364 ( -0.384 -0.665 0.000) 0.768 16.447 ( 0.691 1.196 0.000) 1.381 16.507 ( 1.509 2.614 0.000) 3.019 16.635 ( 4.202 7.278 0.000) 8.404 16.989 ( -6.213 -10.762 0.000) 12.427 17.519 ( -0.428 -0.741 0.000) 0.855 17.589 ( 1.108 1.919 0.000) 2.216 17.654 ( 1.431 2.478 0.000) 2.862 17.671 ( 1.756 3.041 0.000) 3.512 17.963 ( 2.072 3.588 0.000) 4.143 18.162 ( 3.478 6.025 0.000) 6.957 18.602 ( -5.109 -8.850 0.000) 10.219 ======================= Grid point 11 (7/36) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.401 ( 17.631 14.984 0.000) 23.138 1.514 ( 16.340 18.885 0.000) 24.972 2.254 ( 9.025 7.751 0.000) 11.896 2.540 ( 10.048 12.617 0.000) 16.129 2.596 ( 5.698 3.397 0.000) 6.634 2.753 ( 25.925 32.449 0.000) 41.534 2.947 ( -0.344 -0.367 0.000) 0.503 2.975 ( 5.025 7.463 0.000) 8.997 3.004 ( 3.013 1.316 0.000) 3.288 3.058 ( -4.687 -1.120 0.000) 4.819 3.124 ( -9.325 -12.164 0.000) 15.327 3.188 ( -11.720 -14.273 0.000) 18.468 3.278 ( 0.120 -2.472 0.000) 2.475 3.311 ( -2.351 -4.984 0.000) 5.511 3.440 ( -3.969 -4.049 0.000) 5.670 3.470 ( -6.726 -7.867 0.000) 10.350 3.577 ( -2.488 -5.978 0.000) 6.476 3.690 ( -8.560 -5.488 0.000) 10.168 3.777 ( 0.598 0.004 0.000) 0.598 3.902 ( -3.031 0.705 0.000) 3.112 3.988 ( -9.279 -9.276 0.000) 13.120 4.083 ( -6.751 -13.606 0.000) 15.189 4.199 ( 6.915 3.142 0.000) 7.596 4.715 ( 8.926 13.602 0.000) 16.269 4.925 ( -6.039 2.355 0.000) 6.482 4.958 ( -1.952 3.295 0.000) 3.830 5.043 ( 5.562 6.237 0.000) 8.357 5.324 ( 4.343 -3.153 0.000) 5.366 5.390 ( 3.475 0.737 0.000) 3.553 5.818 ( -6.108 -0.382 0.000) 6.120 5.892 ( -1.339 -2.806 0.000) 3.109 6.029 ( 0.259 -0.305 0.000) 0.400 6.080 ( -4.677 -0.411 0.000) 4.695 6.171 ( -6.858 2.010 0.000) 7.146 6.336 ( 4.620 -3.896 0.000) 6.044 6.400 ( 4.980 -1.117 0.000) 5.104 7.650 ( 12.393 13.946 0.000) 18.657 7.804 ( -0.410 -0.701 0.000) 0.812 7.861 ( 11.238 12.940 0.000) 17.138 8.132 ( -1.354 -1.277 0.000) 1.862 8.187 ( -5.272 -3.570 0.000) 6.367 8.311 ( 6.397 6.396 0.000) 9.046 8.374 ( 5.172 5.760 0.000) 7.742 9.110 ( -6.107 -6.900 0.000) 9.214 9.162 ( -1.612 -3.934 0.000) 4.251 9.270 ( -7.272 -7.060 0.000) 10.136 9.412 ( -5.942 -5.417 0.000) 8.041 9.495 ( -1.612 -6.370 0.000) 6.571 9.602 ( -6.232 -2.278 0.000) 6.635 9.666 ( -1.841 -5.642 0.000) 5.934 10.267 ( -4.067 -5.070 0.000) 6.500 10.358 ( -4.533 -6.364 0.000) 7.813 10.411 ( -2.505 -6.114 0.000) 6.607 10.563 ( -3.759 -3.802 0.000) 5.347 10.679 ( -3.498 -3.491 0.000) 4.942 10.828 ( -7.134 -2.234 0.000) 7.476 10.912 ( -3.919 1.156 0.000) 4.086 11.127 ( -2.473 -3.464 0.000) 4.256 11.205 ( -2.180 -2.969 0.000) 3.683 11.249 ( 0.551 -3.379 0.000) 3.424 12.175 ( 0.145 0.034 0.000) 0.149 12.296 ( -1.130 -0.618 0.000) 1.288 12.425 ( 2.942 1.934 0.000) 3.520 12.554 ( 1.102 4.788 0.000) 4.914 13.004 ( 1.816 3.508 0.000) 3.950 13.177 ( 0.239 -7.870 0.000) 7.874 13.558 ( 10.054 6.501 0.000) 11.973 14.006 ( -0.827 3.626 0.000) 3.719 14.018 ( 3.126 11.932 0.000) 12.334 14.335 ( 6.660 -0.417 0.000) 6.673 14.662 ( 2.007 5.149 0.000) 5.527 14.714 ( -5.442 -5.303 0.000) 7.598 14.722 ( -1.723 1.004 0.000) 1.994 15.080 ( -1.762 -5.783 0.000) 6.045 15.213 ( -6.015 -0.912 0.000) 6.083 15.339 ( 0.582 -5.788 0.000) 5.817 15.420 ( -2.521 -2.870 0.000) 3.820 16.096 ( -6.590 -8.735 0.000) 10.943 16.347 ( -1.222 -0.466 0.000) 1.308 16.471 ( 1.036 1.798 0.000) 2.075 16.584 ( 1.067 3.630 0.000) 3.783 16.789 ( 0.385 -1.865 0.000) 1.904 16.826 ( 4.537 2.010 0.000) 4.962 17.496 ( -1.361 -1.224 0.000) 1.831 17.644 ( 1.969 2.847 0.000) 3.462 17.703 ( 1.023 3.168 0.000) 3.329 17.751 ( 3.851 2.248 0.000) 4.459 18.012 ( 0.741 0.718 0.000) 1.032 18.247 ( 0.939 2.455 0.000) 2.628 18.393 ( -7.543 -8.635 0.000) 11.466 ======================= Grid point 12 (8/36) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.866 ( 20.010 10.004 0.000) 22.372 1.967 ( 14.831 14.231 0.000) 20.555 2.488 ( 9.191 3.099 0.000) 9.700 2.634 ( -6.496 -4.229 0.000) 7.752 2.746 ( -10.931 -13.032 0.000) 17.009 2.765 ( -3.897 -6.807 0.000) 7.843 2.827 ( 4.874 6.037 0.000) 7.758 2.910 ( 0.359 -2.561 0.000) 2.586 3.000 ( -2.924 -0.352 0.000) 2.945 3.064 ( -0.125 0.754 0.000) 0.764 3.119 ( -0.576 -5.659 0.000) 5.688 3.149 ( -4.596 -3.285 0.000) 5.649 3.245 ( 2.143 -3.229 0.000) 3.876 3.259 ( 2.832 -0.556 0.000) 2.886 3.423 ( -4.541 -2.652 0.000) 5.259 3.438 ( -1.478 -0.733 0.000) 1.650 3.472 ( -6.106 -6.028 0.000) 8.580 3.634 ( 22.100 24.945 0.000) 33.326 3.720 ( -6.999 -7.320 0.000) 10.128 3.728 ( -4.129 1.527 0.000) 4.402 3.807 ( -8.601 -12.459 0.000) 15.140 3.969 ( 4.523 -1.400 0.000) 4.734 4.552 ( 16.448 13.218 0.000) 21.101 4.729 ( -16.907 0.378 0.000) 16.911 4.858 ( -3.813 9.176 0.000) 9.937 5.138 ( 12.093 13.157 0.000) 17.870 5.268 ( 9.850 7.531 0.000) 12.399 5.407 ( 7.827 -3.403 0.000) 8.535 5.474 ( 4.329 0.343 0.000) 4.342 5.585 ( -16.567 -3.230 0.000) 16.879 5.770 ( -10.190 -1.405 0.000) 10.286 5.934 ( -9.766 -2.747 0.000) 10.145 6.001 ( -6.146 -1.315 0.000) 6.285 6.076 ( 1.277 -1.983 0.000) 2.358 6.392 ( 6.146 -5.415 0.000) 8.191 6.466 ( 4.989 -3.883 0.000) 6.322 7.791 ( 0.860 0.564 0.000) 1.029 7.990 ( -1.572 -0.981 0.000) 1.853 8.042 ( 9.644 8.111 0.000) 12.602 8.131 ( 1.612 -0.268 0.000) 1.635 8.247 ( 10.500 12.865 0.000) 16.606 8.490 ( 5.498 6.246 0.000) 8.321 8.544 ( 4.298 8.528 0.000) 9.550 8.928 ( -5.494 -7.808 0.000) 9.547 9.021 ( -11.555 -6.553 0.000) 13.284 9.130 ( -0.114 -0.581 0.000) 0.592 9.245 ( -4.716 -6.377 0.000) 7.931 9.397 ( -0.920 -7.243 0.000) 7.301 9.431 ( -6.373 -5.400 0.000) 8.353 9.559 ( -2.838 -6.636 0.000) 7.217 10.202 ( 0.101 -1.812 0.000) 1.815 10.248 ( -2.459 -2.071 0.000) 3.216 10.360 ( 1.137 -1.328 0.000) 1.748 10.472 ( -3.241 -1.080 0.000) 3.416 10.560 ( -6.563 -0.761 0.000) 6.607 10.688 ( -8.884 2.564 0.000) 9.246 10.864 ( -2.564 1.240 0.000) 2.848 11.068 ( 0.507 -3.794 0.000) 3.828 11.130 ( -1.525 -4.463 0.000) 4.716 11.228 ( 1.399 -3.788 0.000) 4.038 12.197 ( 1.041 1.261 0.000) 1.635 12.282 ( -1.152 1.474 0.000) 1.871 12.507 ( 3.839 0.650 0.000) 3.894 12.601 ( -0.818 4.788 0.000) 4.858 12.962 ( -4.169 -3.157 0.000) 5.229 13.177 ( 7.685 -7.599 0.000) 10.808 13.822 ( 10.343 4.514 0.000) 11.285 13.986 ( 0.557 -0.196 0.000) 0.590 14.197 ( -1.493 14.381 0.000) 14.458 14.444 ( -2.677 -5.101 0.000) 5.761 14.486 ( -0.021 -1.911 0.000) 1.911 14.715 ( -2.831 4.771 0.000) 5.548 14.771 ( 0.193 3.830 0.000) 3.835 15.016 ( -0.013 -3.927 0.000) 3.927 15.115 ( -3.302 -0.320 0.000) 3.318 15.282 ( -1.479 -3.628 0.000) 3.918 15.398 ( 4.657 -2.756 0.000) 5.411 15.851 ( -8.537 -11.166 0.000) 14.056 16.316 ( -1.573 -0.166 0.000) 1.581 16.509 ( 1.876 -0.366 0.000) 1.911 16.583 ( -2.047 0.576 0.000) 2.127 16.772 ( 1.464 0.123 0.000) 1.469 17.043 ( 9.768 6.283 0.000) 11.614 17.427 ( -4.267 -3.356 0.000) 5.428 17.702 ( 0.567 3.210 0.000) 3.260 17.764 ( 2.124 3.250 0.000) 3.883 17.844 ( 4.105 1.639 0.000) 4.420 18.004 ( -1.109 -1.279 0.000) 1.693 18.185 ( -6.390 -6.242 0.000) 8.932 18.256 ( -0.984 0.599 0.000) 1.152 ======================= Grid point 13 (9/36) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.254 ( -0.478 0.827 0.000) 0.955 2.300 ( 2.358 -4.084 0.000) 4.716 2.331 ( 2.138 -3.704 0.000) 4.277 2.447 ( -1.381 2.392 0.000) 2.762 2.599 ( 1.663 -2.880 0.000) 3.326 2.725 ( 3.680 -6.374 0.000) 7.360 2.933 ( -0.385 0.667 0.000) 0.770 2.951 ( 0.929 -1.608 0.000) 1.857 2.972 ( -0.548 0.949 0.000) 1.096 2.996 ( 1.740 -3.014 0.000) 3.480 3.031 ( -0.275 0.476 0.000) 0.550 3.166 ( -1.219 2.112 0.000) 2.438 3.229 ( 2.578 -4.464 0.000) 5.155 3.253 ( 1.084 -1.878 0.000) 2.168 3.330 ( 0.429 -0.743 0.000) 0.858 3.455 ( -0.768 1.330 0.000) 1.536 3.507 ( 1.025 -1.775 0.000) 2.050 3.556 ( 1.840 -3.188 0.000) 3.681 3.613 ( 1.420 -2.459 0.000) 2.840 3.690 ( -0.801 1.387 0.000) 1.601 3.967 ( 1.761 -3.050 0.000) 3.522 4.283 ( -3.849 6.667 0.000) 7.698 4.292 ( -4.962 8.594 0.000) 9.924 4.767 ( -2.937 5.087 0.000) 5.874 5.135 ( -3.367 5.832 0.000) 6.735 5.148 ( -3.182 5.512 0.000) 6.365 5.408 ( -0.419 0.726 0.000) 0.839 5.462 ( 3.877 -6.716 0.000) 7.755 5.520 ( -1.781 3.086 0.000) 3.564 5.520 ( -3.063 5.305 0.000) 6.126 5.595 ( -2.666 4.617 0.000) 5.331 5.739 ( -1.212 2.099 0.000) 2.424 5.920 ( -0.480 0.831 0.000) 0.960 6.088 ( 2.280 -3.949 0.000) 4.560 6.422 ( 4.094 -7.091 0.000) 8.188 6.491 ( 3.226 -5.587 0.000) 6.451 7.826 ( 0.235 -0.406 0.000) 0.469 7.902 ( -0.521 0.902 0.000) 1.042 8.120 ( 1.427 -2.472 0.000) 2.854 8.281 ( -0.951 1.647 0.000) 1.901 8.478 ( -2.114 3.662 0.000) 4.229 8.602 ( -2.624 4.545 0.000) 5.248 8.622 ( -2.962 5.131 0.000) 5.925 8.747 ( 0.094 -0.163 0.000) 0.188 8.873 ( 0.746 -1.291 0.000) 1.491 9.134 ( 1.539 -2.666 0.000) 3.078 9.157 ( 0.707 -1.224 0.000) 1.414 9.332 ( 1.364 -2.362 0.000) 2.727 9.347 ( 2.934 -5.083 0.000) 5.869 9.482 ( 2.613 -4.526 0.000) 5.226 10.195 ( 1.818 -3.148 0.000) 3.635 10.224 ( -0.645 1.117 0.000) 1.289 10.405 ( -1.505 2.606 0.000) 3.009 10.419 ( 0.052 -0.090 0.000) 0.104 10.478 ( -2.502 4.334 0.000) 5.004 10.604 ( -3.743 6.483 0.000) 7.485 10.849 ( -0.765 1.325 0.000) 1.530 11.066 ( 2.596 -4.496 0.000) 5.191 11.078 ( 1.405 -2.433 0.000) 2.810 11.221 ( 2.088 -3.617 0.000) 4.177 12.216 ( -0.444 0.768 0.000) 0.887 12.280 ( -1.349 2.337 0.000) 2.698 12.548 ( 0.627 -1.087 0.000) 1.255 12.622 ( -1.330 2.304 0.000) 2.661 12.899 ( -0.004 0.007 0.000) 0.008 13.210 ( 6.238 -10.804 0.000) 12.475 13.948 ( 0.850 -1.472 0.000) 1.700 14.016 ( 0.468 -0.811 0.000) 0.936 14.242 ( -4.332 7.503 0.000) 8.664 14.320 ( -0.671 1.162 0.000) 1.342 14.541 ( -0.344 0.596 0.000) 0.689 14.699 ( -2.217 3.839 0.000) 4.433 14.792 ( -2.086 3.612 0.000) 4.171 14.985 ( 0.876 -1.517 0.000) 1.751 15.096 ( -0.228 0.396 0.000) 0.457 15.245 ( 0.632 -1.095 0.000) 1.265 15.490 ( 2.995 -5.187 0.000) 5.989 15.649 ( 3.112 -5.390 0.000) 6.224 16.299 ( -0.326 0.564 0.000) 0.652 16.522 ( 0.967 -1.675 0.000) 1.935 16.567 ( 0.043 -0.075 0.000) 0.086 16.791 ( -1.016 1.760 0.000) 2.032 17.259 ( -0.368 0.638 0.000) 0.737 17.279 ( 1.149 -1.990 0.000) 2.298 17.723 ( -1.323 2.291 0.000) 2.646 17.813 ( -1.009 1.748 0.000) 2.019 17.908 ( 0.466 -0.808 0.000) 0.933 17.970 ( 0.261 -0.451 0.000) 0.521 18.081 ( 0.890 -1.541 0.000) 1.779 18.247 ( -0.445 0.771 0.000) 0.890 ======================= Grid point 21 (10/36) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.721 ( 9.281 16.075 0.000) 18.562 1.906 ( 10.675 18.489 0.000) 21.349 2.408 ( 3.986 6.904 0.000) 7.972 2.658 ( 0.166 0.288 0.000) 0.332 2.756 ( -2.818 -4.881 0.000) 5.636 2.780 ( -8.335 -14.437 0.000) 16.671 2.817 ( 0.262 0.454 0.000) 0.524 2.913 ( -3.016 -5.225 0.000) 6.033 3.040 ( 1.013 1.754 0.000) 2.025 3.061 ( -3.043 -5.270 0.000) 6.085 3.085 ( -0.741 -1.283 0.000) 1.481 3.164 ( 2.735 4.738 0.000) 5.471 3.179 ( -2.588 -4.483 0.000) 5.176 3.256 ( -4.927 -8.534 0.000) 9.855 3.437 ( -3.199 -5.541 0.000) 6.398 3.454 ( 1.445 2.503 0.000) 2.891 3.502 ( -5.616 -9.726 0.000) 11.231 3.566 ( 17.957 31.102 0.000) 35.913 3.753 ( -5.900 -10.219 0.000) 11.800 3.791 ( -7.112 -12.318 0.000) 14.224 3.857 ( 0.152 0.263 0.000) 0.303 3.858 ( -2.663 -4.613 0.000) 5.327 4.471 ( 11.884 20.584 0.000) 23.768 4.952 ( -0.370 -0.642 0.000) 0.741 4.975 ( 1.697 2.939 0.000) 3.393 5.094 ( 8.979 15.552 0.000) 17.958 5.209 ( 5.180 8.972 0.000) 10.360 5.249 ( -1.413 -2.448 0.000) 2.827 5.428 ( 2.496 4.323 0.000) 4.992 5.764 ( -3.803 -6.588 0.000) 7.607 5.844 ( -0.960 -1.663 0.000) 1.920 5.989 ( -1.748 -3.028 0.000) 3.496 6.044 ( -2.654 -4.597 0.000) 5.308 6.180 ( -2.052 -3.553 0.000) 4.103 6.229 ( -2.305 -3.992 0.000) 4.610 6.350 ( -1.213 -2.102 0.000) 2.427 7.788 ( 0.088 0.153 0.000) 0.177 7.954 ( 8.030 13.908 0.000) 16.060 8.041 ( -1.612 -2.792 0.000) 3.224 8.111 ( -0.072 -0.124 0.000) 0.143 8.224 ( 8.112 14.051 0.000) 16.225 8.473 ( 5.201 9.008 0.000) 10.402 8.551 ( 6.048 10.476 0.000) 12.096 8.934 ( -4.844 -8.391 0.000) 9.689 9.095 ( -5.486 -9.502 0.000) 10.972 9.131 ( -0.283 -0.491 0.000) 0.567 9.280 ( -4.745 -8.219 0.000) 9.491 9.333 ( -4.652 -8.058 0.000) 9.305 9.473 ( -5.363 -9.289 0.000) 10.726 9.536 ( -3.934 -6.813 0.000) 7.867 10.187 ( -1.554 -2.692 0.000) 3.108 10.300 ( 0.106 0.183 0.000) 0.211 10.303 ( -1.535 -2.658 0.000) 3.069 10.498 ( -1.284 -2.223 0.000) 2.567 10.629 ( -1.128 -1.953 0.000) 2.256 10.794 ( -0.513 -0.888 0.000) 1.025 10.927 ( -0.180 -0.311 0.000) 0.360 11.029 ( -3.085 -5.344 0.000) 6.170 11.137 ( -3.161 -5.475 0.000) 6.322 11.153 ( -2.002 -3.468 0.000) 4.004 12.193 ( 1.004 1.739 0.000) 2.008 12.310 ( 0.967 1.675 0.000) 1.934 12.466 ( 1.374 2.380 0.000) 2.748 12.658 ( 2.126 3.682 0.000) 4.252 13.002 ( -1.663 -2.880 0.000) 3.325 13.016 ( -3.436 -5.951 0.000) 6.872 13.751 ( 5.976 10.351 0.000) 11.953 13.979 ( -0.375 -0.650 0.000) 0.751 14.348 ( 1.789 3.099 0.000) 3.578 14.349 ( 6.690 11.588 0.000) 13.381 14.507 ( -5.768 -9.990 0.000) 11.535 14.786 ( 3.360 5.820 0.000) 6.721 14.804 ( 2.267 3.927 0.000) 4.534 14.970 ( -2.430 -4.209 0.000) 4.861 15.182 ( -1.533 -2.655 0.000) 3.065 15.230 ( -2.081 -3.605 0.000) 4.162 15.343 ( -2.277 -3.944 0.000) 4.554 15.867 ( -7.618 -13.194 0.000) 15.235 16.334 ( -0.502 -0.870 0.000) 1.005 16.489 ( 0.279 0.484 0.000) 0.559 16.600 ( -2.410 -4.173 0.000) 4.819 16.768 ( 3.264 5.653 0.000) 6.527 16.974 ( 4.557 7.893 0.000) 9.114 17.448 ( -2.222 -3.848 0.000) 4.443 17.720 ( 2.398 4.153 0.000) 4.796 17.769 ( 1.816 3.145 0.000) 3.632 17.802 ( 1.685 2.918 0.000) 3.369 18.006 ( -0.728 -1.260 0.000) 1.455 18.211 ( -4.898 -8.483 0.000) 9.796 18.272 ( 0.018 0.031 0.000) 0.035 ======================= Grid point 22 (11/36) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.056 ( 13.735 8.627 0.000) 16.219 2.231 ( 7.259 9.592 0.000) 12.029 2.409 ( -10.103 -12.524 0.000) 16.091 2.517 ( -2.274 -2.957 0.000) 3.730 2.534 ( 1.199 -3.364 0.000) 3.572 2.635 ( -3.527 -6.007 0.000) 6.966 2.897 ( 2.899 0.637 0.000) 2.968 2.918 ( -2.276 -5.984 0.000) 6.402 2.971 ( -0.509 -0.463 0.000) 0.688 3.000 ( 0.185 3.767 0.000) 3.771 3.088 ( -2.529 -1.757 0.000) 3.079 3.105 ( 2.194 -1.592 0.000) 2.711 3.167 ( 2.483 -0.171 0.000) 2.488 3.262 ( -1.432 -1.508 0.000) 2.079 3.320 ( -2.828 -5.451 0.000) 6.140 3.380 ( 3.779 -0.599 0.000) 3.826 3.515 ( -2.017 2.127 0.000) 2.931 3.567 ( -3.005 -6.468 0.000) 7.132 3.575 ( -2.745 -6.638 0.000) 7.183 3.738 ( -4.317 -1.062 0.000) 4.446 3.870 ( 3.385 -4.020 0.000) 5.256 4.222 ( 17.130 26.840 0.000) 31.841 4.707 ( -18.882 1.281 0.000) 18.925 4.867 ( 0.465 8.556 0.000) 8.569 5.074 ( 9.892 10.206 0.000) 14.213 5.258 ( 5.823 -7.909 0.000) 9.821 5.315 ( 0.379 0.422 0.000) 0.567 5.477 ( 7.932 11.369 0.000) 13.863 5.535 ( -5.293 6.890 0.000) 8.688 5.635 ( 1.501 10.330 0.000) 10.439 5.748 ( -8.818 -1.166 0.000) 8.895 5.892 ( -8.889 -2.938 0.000) 9.362 5.946 ( 0.124 -5.278 0.000) 5.280 5.992 ( -6.596 -4.616 0.000) 8.051 6.230 ( 6.896 -10.294 0.000) 12.391 6.336 ( 4.169 -7.141 0.000) 8.269 7.810 ( 1.206 0.944 0.000) 1.532 7.952 ( -3.747 -0.496 0.000) 3.780 8.055 ( 1.805 -3.488 0.000) 3.928 8.279 ( 6.556 9.844 0.000) 11.827 8.495 ( 4.811 7.782 0.000) 9.149 8.658 ( 3.947 9.848 0.000) 10.610 8.748 ( 1.087 10.705 0.000) 10.760 8.796 ( -3.178 -2.674 0.000) 4.153 8.899 ( -7.000 -4.547 0.000) 8.347 9.094 ( -3.439 -5.986 0.000) 6.903 9.123 ( -0.026 -3.824 0.000) 3.824 9.220 ( 2.573 -8.012 0.000) 8.415 9.307 ( -3.589 -5.803 0.000) 6.824 9.386 ( -1.149 -9.699 0.000) 9.767 10.149 ( 0.067 -2.214 0.000) 2.215 10.272 ( -1.908 2.979 0.000) 3.538 10.367 ( 4.069 0.663 0.000) 4.123 10.472 ( -1.613 1.061 0.000) 1.931 10.596 ( -3.456 4.500 0.000) 5.674 10.773 ( -5.042 5.296 0.000) 7.313 10.890 ( -2.649 1.149 0.000) 2.887 10.956 ( 1.706 -6.466 0.000) 6.688 11.027 ( -0.714 -5.273 0.000) 5.322 11.111 ( 2.971 -7.178 0.000) 7.769 12.229 ( 0.484 1.587 0.000) 1.660 12.348 ( -1.094 4.764 0.000) 4.888 12.508 ( 2.031 -1.004 0.000) 2.266 12.689 ( -2.243 3.891 0.000) 4.491 12.906 ( -1.792 -2.459 0.000) 3.043 12.981 ( 4.893 -9.404 0.000) 10.601 13.926 ( 3.211 4.359 0.000) 5.414 13.981 ( 1.670 -0.190 0.000) 1.680 14.301 ( -4.425 -6.020 0.000) 7.471 14.406 ( -0.582 6.074 0.000) 6.101 14.530 ( 2.447 1.888 0.000) 3.091 14.836 ( -2.833 4.985 0.000) 5.734 14.878 ( -1.718 8.988 0.000) 9.150 14.955 ( 0.762 -1.385 0.000) 1.581 15.116 ( -2.241 0.742 0.000) 2.361 15.217 ( 1.989 -2.501 0.000) 3.196 15.310 ( 6.494 -5.369 0.000) 8.426 15.588 ( -6.380 -13.620 0.000) 15.041 16.317 ( -0.827 0.324 0.000) 0.888 16.494 ( 0.326 -0.723 0.000) 0.793 16.533 ( 0.358 -3.744 0.000) 3.761 16.871 ( -0.921 7.417 0.000) 7.474 17.148 ( 8.131 3.791 0.000) 8.971 17.330 ( -5.269 -5.956 0.000) 7.952 17.779 ( -0.839 3.902 0.000) 3.991 17.844 ( 1.522 4.570 0.000) 4.816 17.867 ( 3.033 0.378 0.000) 3.056 17.969 ( -1.070 -1.864 0.000) 2.150 18.063 ( -2.876 -5.655 0.000) 6.344 18.263 ( -0.590 0.067 0.000) 0.594 ======================= Grid point 31 (12/36) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.184 ( 0.000 0.000 0.000) 0.000 2.272 ( -1.286 -2.227 0.000) 2.571 2.272 ( 1.286 2.227 0.000) 2.571 2.513 ( -1.373 -2.378 0.000) 2.746 2.513 ( 1.373 2.378 0.000) 2.746 2.551 ( -0.000 -0.000 0.000) 0.000 2.843 ( -0.000 -0.000 0.000) 0.000 2.920 ( -0.726 -1.258 0.000) 1.452 2.920 ( 0.726 1.258 0.000) 1.452 3.048 ( -0.508 -0.879 0.000) 1.016 3.048 ( 0.508 0.879 0.000) 1.016 3.159 ( -0.000 -0.000 0.000) 0.000 3.197 ( -1.701 -2.946 0.000) 3.402 3.197 ( 1.701 2.946 0.000) 3.402 3.242 ( -0.000 -0.000 0.000) 0.000 3.423 ( 0.000 0.000 0.000) 0.000 3.449 ( -1.254 -2.173 0.000) 2.509 3.449 ( 1.254 2.173 0.000) 2.509 3.657 ( -2.909 -5.038 0.000) 5.818 3.657 ( 2.909 5.038 0.000) 5.818 3.831 ( -0.000 -0.000 0.000) 0.000 4.674 ( 0.000 0.000 0.000) 0.000 4.743 ( -5.861 -10.152 0.000) 11.723 4.743 ( 5.861 10.152 0.000) 11.723 5.217 ( -0.641 -1.110 0.000) 1.282 5.217 ( 0.641 1.110 0.000) 1.282 5.272 ( 0.000 0.000 0.000) 0.000 5.653 ( -4.759 -8.242 0.000) 9.518 5.653 ( 4.759 8.242 0.000) 9.518 5.783 ( -3.660 -6.339 0.000) 7.320 5.783 ( 3.660 6.339 0.000) 7.320 5.799 ( -0.000 -0.000 0.000) 0.000 5.913 ( -5.167 -8.949 0.000) 10.333 5.913 ( 5.167 8.949 0.000) 10.333 6.016 ( -0.000 -0.000 0.000) 0.000 6.256 ( -0.000 -0.000 0.000) 0.000 7.820 ( -0.000 -0.000 0.000) 0.000 7.982 ( -1.523 -2.638 0.000) 3.046 7.982 ( 1.523 2.638 0.000) 3.046 8.463 ( -3.753 -6.500 0.000) 7.505 8.463 ( 3.753 6.500 0.000) 7.505 8.822 ( -1.167 -2.021 0.000) 2.333 8.822 ( 1.167 2.021 0.000) 2.333 8.910 ( -0.102 -0.177 0.000) 0.204 8.910 ( 0.102 0.177 0.000) 0.204 8.937 ( 0.000 0.000 0.000) 0.000 9.013 ( -0.000 -0.000 0.000) 0.000 9.162 ( 0.000 0.000 0.000) 0.000 9.239 ( -0.545 -0.945 0.000) 1.091 9.239 ( 0.545 0.945 0.000) 1.091 10.125 ( -0.000 -0.000 0.000) 0.000 10.339 ( -1.484 -2.570 0.000) 2.967 10.339 ( 1.484 2.570 0.000) 2.967 10.500 ( -0.000 -0.000 0.000) 0.000 10.685 ( -0.000 -0.000 0.000) 0.000 10.853 ( -0.013 -0.022 0.000) 0.025 10.853 ( 0.013 0.022 0.000) 0.025 10.917 ( -0.000 -0.000 0.000) 0.000 10.975 ( -1.906 -3.302 0.000) 3.812 10.975 ( 1.906 3.302 0.000) 3.812 12.248 ( -0.000 -0.000 0.000) 0.000 12.452 ( -2.212 -3.831 0.000) 4.423 12.452 ( 2.212 3.831 0.000) 4.423 12.787 ( -3.176 -5.501 0.000) 6.352 12.787 ( 3.176 5.501 0.000) 6.352 12.909 ( -0.000 -0.000 0.000) 0.000 13.977 ( -0.330 -0.572 0.000) 0.661 13.977 ( 0.330 0.572 0.000) 0.661 14.232 ( -0.000 -0.000 0.000) 0.000 14.504 ( -1.809 -3.132 0.000) 3.617 14.504 ( 1.809 3.132 0.000) 3.617 14.906 ( -1.178 -2.041 0.000) 2.356 14.906 ( 1.178 2.041 0.000) 2.356 15.127 ( -4.335 -7.508 0.000) 8.670 15.127 ( 4.335 7.508 0.000) 8.670 15.137 ( 0.000 0.000 0.000) 0.000 15.231 ( -0.000 -0.000 0.000) 0.000 15.391 ( -0.000 -0.000 0.000) 0.000 16.324 ( -0.000 -0.000 0.000) 0.000 16.486 ( -0.077 -0.134 0.000) 0.155 16.486 ( 0.077 0.134 0.000) 0.155 16.977 ( -0.000 -0.000 0.000) 0.000 17.215 ( -1.994 -3.454 0.000) 3.988 17.215 ( 1.994 3.454 0.000) 3.988 17.847 ( -1.206 -2.088 0.000) 2.411 17.847 ( 1.206 2.088 0.000) 2.411 17.946 ( -0.000 -0.000 0.000) 0.000 17.949 ( -2.695 -4.667 0.000) 5.390 17.949 ( 2.695 4.667 0.000) 5.390 18.263 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 91 (13/36) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.592 ( 0.000 0.000 28.157) 28.157 0.592 ( 0.000 0.000 28.157) 28.157 1.203 ( 0.000 0.000 58.059) 58.059 1.593 ( 0.000 -0.000 -18.452) 18.452 1.593 ( 0.000 -0.000 -18.452) 18.452 2.499 ( 0.000 0.000 8.985) 8.985 2.499 ( 0.000 -0.000 8.985) 8.985 2.781 ( 0.000 -0.000 -3.703) 3.703 2.781 ( 0.000 0.000 -3.703) 3.703 2.945 ( -0.000 0.000 3.876) 3.876 3.174 ( 0.000 -0.000 -1.148) 1.148 3.182 ( 0.000 0.000 -5.394) 5.394 3.509 ( -0.000 -0.000 -41.906) 41.906 3.580 ( 0.000 0.000 -6.879) 6.879 3.845 ( 0.000 0.000 0.932) 0.932 3.845 ( -0.000 0.000 0.932) 0.932 3.918 ( 0.000 0.000 -2.570) 2.570 3.918 ( 0.000 0.000 -2.570) 2.570 4.148 ( -0.000 -0.000 4.163) 4.163 4.148 ( 0.000 0.000 4.163) 4.163 4.158 ( 0.000 0.000 2.626) 2.626 4.158 ( 0.000 0.000 2.626) 2.626 4.681 ( 0.000 -0.000 -1.855) 1.855 4.681 ( 0.000 0.000 -1.855) 1.855 4.755 ( 0.000 0.000 -4.342) 4.342 4.755 ( 0.000 -0.000 -4.342) 4.342 5.305 ( -0.000 0.000 30.576) 30.576 5.669 ( -0.000 0.000 1.960) 1.960 5.669 ( -0.000 0.000 1.960) 1.960 5.725 ( -0.000 0.000 -0.289) 0.289 5.725 ( -0.000 0.000 -0.289) 0.289 5.822 ( -0.000 -0.000 7.658) 7.658 5.962 ( 0.000 -0.000 -5.165) 5.165 6.119 ( 0.000 -0.000 -4.107) 4.107 6.387 ( -0.000 -0.000 3.311) 3.311 6.722 ( -0.000 0.000 -6.690) 6.690 7.226 ( 0.000 0.000 9.922) 9.922 7.362 ( 0.000 0.000 11.334) 11.334 7.988 ( -0.000 -0.000 -22.378) 22.378 8.034 ( 0.000 -0.000 0.673) 0.673 8.034 ( 0.000 0.000 0.673) 0.673 8.067 ( -0.000 -0.000 -0.597) 0.597 8.067 ( 0.000 -0.000 -0.597) 0.597 8.177 ( 0.000 -0.000 -22.871) 22.871 9.538 ( -0.000 -0.000 5.101) 5.101 9.538 ( -0.000 0.000 5.101) 5.101 9.689 ( -0.000 0.000 -0.054) 0.054 9.689 ( 0.000 0.000 -0.054) 0.054 9.748 ( -0.000 0.000 25.593) 25.593 9.782 ( 0.000 -0.000 22.897) 22.897 10.627 ( -0.000 -0.000 -12.815) 12.815 10.676 ( 0.000 0.000 -3.013) 3.013 10.676 ( 0.000 0.000 -3.013) 3.013 10.730 ( 0.000 0.000 -16.428) 16.428 10.749 ( -0.000 -0.000 -5.218) 5.218 10.749 ( 0.000 -0.000 -5.218) 5.218 11.258 ( 0.000 -0.000 0.688) 0.688 11.258 ( 0.000 0.000 0.688) 0.688 11.297 ( 0.000 0.000 -0.694) 0.694 11.297 ( 0.000 0.000 -0.694) 0.694 12.103 ( 0.000 -0.000 4.692) 4.692 12.281 ( -0.000 0.000 -2.606) 2.606 12.595 ( 0.000 0.000 3.301) 3.301 12.595 ( 0.000 0.000 3.301) 3.301 12.668 ( -0.000 0.000 0.415) 0.415 12.668 ( -0.000 -0.000 0.415) 0.415 14.080 ( -0.000 0.000 1.168) 1.168 14.142 ( -0.000 0.000 -1.202) 1.202 14.211 ( 0.000 0.000 2.157) 2.157 14.313 ( 0.000 -0.000 -1.754) 1.754 14.441 ( -0.000 0.000 1.062) 1.062 14.441 ( -0.000 0.000 1.062) 1.062 14.507 ( -0.000 0.000 -1.434) 1.434 14.507 ( -0.000 -0.000 -1.434) 1.434 15.486 ( -0.000 0.000 -0.008) 0.008 15.486 ( 0.000 0.000 -0.008) 0.008 15.515 ( 0.000 0.000 -1.157) 1.157 15.515 ( 0.000 0.000 -1.157) 1.157 16.432 ( 0.000 -0.000 1.434) 1.434 16.432 ( 0.000 0.000 1.434) 1.434 16.477 ( 0.000 -0.000 -0.309) 0.309 16.477 ( -0.000 0.000 -0.309) 0.309 17.559 ( 0.000 0.000 0.441) 0.441 17.559 ( 0.000 0.000 0.441) 0.441 17.587 ( 0.000 0.000 -0.634) 0.634 17.587 ( 0.000 0.000 -0.634) 0.634 17.790 ( -0.000 -0.000 2.594) 2.594 17.914 ( -0.000 0.000 -2.130) 2.130 18.807 ( -0.000 -0.000 0.133) 0.133 18.819 ( 0.000 -0.000 -0.345) 0.345 ======================= Grid point 92 (14/36) ======================= q-point: ( 0.11 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.800 ( 16.083 9.286 20.291) 27.507 0.813 ( 16.006 9.241 20.340) 27.483 1.629 ( 29.785 17.196 40.607) 53.215 1.685 ( 7.825 4.518 -16.633) 18.929 1.738 ( 11.072 6.392 -18.993) 22.895 2.535 ( 3.047 1.759 8.547) 9.243 2.632 ( 10.265 5.927 8.335) 14.490 2.807 ( 2.098 1.211 -3.865) 4.561 2.942 ( 12.684 7.323 -3.245) 15.002 2.960 ( 1.280 0.739 3.733) 4.015 3.161 ( -1.782 -1.029 -4.214) 4.690 3.201 ( 1.902 1.098 3.058) 3.765 3.501 ( -5.269 -3.042 -5.219) 8.016 3.572 ( 4.757 2.747 -36.090) 36.506 3.795 ( -5.573 -3.218 0.120) 6.437 3.799 ( -4.190 -2.419 -3.230) 5.818 3.843 ( -6.858 -3.960 -3.268) 8.567 3.852 ( -8.591 -4.960 -1.097) 9.980 4.017 ( -5.314 -3.068 5.015) 7.924 4.049 ( -1.353 -0.781 2.992) 3.375 4.099 ( -7.138 -4.121 1.464) 8.371 4.119 ( -5.294 -3.057 1.201) 6.230 4.533 ( -9.853 -5.688 1.103) 11.430 4.565 ( -7.538 -4.352 0.241) 8.708 4.770 ( -0.644 -0.372 -8.801) 8.833 4.799 ( 0.885 0.511 -10.302) 10.352 5.304 ( -0.089 -0.051 28.200) 28.200 5.554 ( -3.782 -2.184 7.491) 8.672 5.563 ( -3.107 -1.794 9.135) 9.815 5.804 ( 2.143 1.237 0.198) 2.482 5.837 ( 3.904 2.254 -4.054) 6.063 5.944 ( 0.830 0.479 -3.328) 3.464 5.970 ( 7.123 4.113 0.033) 8.225 6.140 ( 1.498 0.865 -3.117) 3.565 6.374 ( -0.826 -0.477 1.842) 2.074 6.389 ( -7.008 -4.046 6.855) 10.606 7.285 ( 5.158 2.978 9.012) 10.802 7.423 ( 6.004 3.467 8.290) 10.807 7.930 ( -5.183 -2.992 -6.669) 8.960 7.968 ( -1.001 -0.578 -18.927) 18.962 8.079 ( 3.771 2.177 0.705) 4.411 8.117 ( 3.535 2.041 -2.345) 4.708 8.256 ( 3.252 1.878 -7.789) 8.647 8.866 ( 26.747 15.442 -42.350) 52.416 9.505 ( -2.791 -1.612 9.028) 9.586 9.528 ( -0.929 -0.536 3.234) 3.407 9.590 ( -6.641 -3.834 4.852) 9.075 9.683 ( -0.557 -0.321 -0.208) 0.676 9.748 ( -2.562 -1.479 19.446) 19.670 9.763 ( -0.652 -0.377 19.566) 19.580 10.549 ( -8.318 -4.803 -7.072) 11.927 10.577 ( -3.982 -2.299 -10.734) 11.677 10.629 ( -3.544 -2.046 -3.913) 5.662 10.641 ( -3.389 -1.956 -1.509) 4.193 10.738 ( -0.651 -0.376 -5.623) 5.673 10.854 ( 1.138 0.657 -11.439) 11.514 11.164 ( -7.205 -4.160 0.956) 8.375 11.226 ( -4.197 -2.423 -1.211) 4.996 11.249 ( -0.893 -0.515 0.277) 1.067 11.287 ( -0.766 -0.442 -0.777) 1.177 12.153 ( 2.155 1.244 0.502) 2.538 12.278 ( 0.959 0.553 -1.633) 1.973 12.531 ( -2.854 -1.647 6.546) 7.329 12.665 ( 5.598 3.232 2.208) 6.831 12.773 ( 0.726 0.419 3.672) 3.767 12.850 ( 12.781 7.379 -3.254) 15.113 13.555 ( -7.760 -4.480 11.944) 14.931 13.820 ( -16.906 -9.761 -2.570) 19.689 14.216 ( -5.431 -3.136 0.358) 6.281 14.225 ( 1.197 0.691 0.084) 1.385 14.518 ( 4.077 2.354 0.478) 4.732 14.550 ( 3.215 1.856 -0.750) 3.788 14.762 ( 11.568 6.679 1.665) 13.461 15.129 ( 18.822 10.867 -21.414) 30.511 15.386 ( -7.578 -4.375 0.492) 8.764 15.461 ( -1.462 -0.844 -0.974) 1.949 15.499 ( -1.592 -0.919 -1.397) 2.309 15.512 ( 1.000 0.577 -11.836) 11.892 16.390 ( -2.161 -1.247 2.347) 3.426 16.430 ( -0.806 -0.465 1.275) 1.578 16.501 ( 3.729 2.153 -0.609) 4.348 16.509 ( 2.284 1.319 -0.374) 2.663 17.543 ( -0.818 -0.472 0.854) 1.273 17.565 ( -0.071 -0.041 0.588) 0.594 17.594 ( 0.770 0.444 -0.491) 1.015 17.605 ( 1.308 0.755 -0.735) 1.680 17.850 ( 3.076 1.776 5.037) 6.164 18.011 ( 6.468 3.734 -2.728) 7.951 18.331 ( -24.464 -14.124 29.553) 40.882 18.720 ( -6.963 -4.020 -1.461) 8.171 ======================= Grid point 93 (15/36) ======================= q-point: ( 0.22 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.250 ( 20.396 11.776 10.022) 25.595 1.251 ( 19.805 11.434 12.768) 26.191 1.924 ( 12.226 7.059 -14.653) 20.347 2.049 ( 14.071 8.124 -20.393) 26.074 2.422 ( 33.925 19.587 24.428) 46.166 2.635 ( 5.071 2.928 7.158) 9.248 2.863 ( 3.148 1.818 -3.450) 5.012 2.897 ( 8.001 4.619 5.071) 10.539 3.012 ( 3.506 2.024 2.993) 5.034 3.094 ( -3.719 -2.147 -1.286) 4.482 3.271 ( 5.206 3.006 4.085) 7.268 3.279 ( 5.162 2.980 -3.180) 6.755 3.383 ( 0.212 0.122 -0.157) 0.291 3.487 ( -13.547 -7.822 0.528) 15.652 3.495 ( -11.670 -6.738 2.558) 13.717 3.573 ( -11.638 -6.719 -1.618) 13.536 3.667 ( -8.205 -4.737 -3.055) 9.955 3.841 ( -10.383 -5.995 3.026) 12.365 3.859 ( 2.311 1.334 -8.419) 8.832 3.953 ( -6.702 -3.870 1.679) 7.919 4.043 ( -3.093 -1.786 -3.961) 5.333 4.043 ( 9.075 5.240 -17.674) 20.547 4.298 ( -6.930 -4.001 6.059) 10.037 4.361 ( -8.565 -4.945 2.472) 10.194 4.737 ( -1.573 -0.908 -12.124) 12.259 4.768 ( -2.860 -1.651 -14.637) 15.005 5.308 ( 0.786 0.454 21.846) 21.865 5.494 ( -1.969 -1.137 9.013) 9.296 5.558 ( 2.005 1.157 13.337) 13.536 5.814 ( -1.836 -1.060 -2.811) 3.521 5.864 ( -1.869 -1.079 -5.859) 6.243 5.967 ( 2.050 1.184 -4.140) 4.769 6.087 ( 0.653 0.377 0.751) 1.064 6.154 ( -1.495 -0.863 -0.717) 1.869 6.375 ( 1.544 0.891 0.570) 1.872 6.375 ( 3.321 1.917 0.424) 3.858 7.479 ( 11.160 6.443 5.658) 14.074 7.637 ( 11.745 6.781 2.395) 13.771 7.839 ( -2.266 -1.308 -3.719) 4.547 7.961 ( 0.610 0.352 -15.111) 15.127 8.197 ( 1.500 0.866 -0.099) 1.735 8.207 ( 6.774 3.911 0.464) 7.835 8.309 ( 2.897 1.673 2.539) 4.199 9.137 ( 0.371 0.214 -28.147) 28.150 9.361 ( -9.493 -5.481 7.018) 13.016 9.463 ( -3.023 -1.745 12.338) 12.822 9.488 ( -2.783 -1.607 -4.174) 5.268 9.636 ( -6.496 -3.751 14.429) 16.262 9.658 ( -1.547 -0.893 -1.356) 2.242 9.719 ( -3.343 -1.930 16.592) 17.035 10.337 ( -9.067 -5.235 -5.919) 12.028 10.473 ( -4.284 -2.473 -9.254) 10.493 10.517 ( -6.300 -3.637 1.785) 7.491 10.530 ( -4.395 -2.538 -3.543) 6.190 10.717 ( -1.716 -0.991 -4.927) 5.311 10.804 ( -4.526 -2.613 -5.931) 7.905 10.966 ( -8.241 -4.758 1.607) 9.651 11.130 ( -3.731 -2.154 -5.157) 6.720 11.218 ( -1.855 -1.071 -0.466) 2.192 11.266 ( -0.953 -0.550 -1.304) 1.706 12.194 ( 1.756 1.014 2.647) 3.334 12.341 ( 4.064 2.346 -1.628) 4.967 12.469 ( -2.635 -1.521 10.877) 11.295 12.669 ( -5.014 -2.895 9.903) 11.472 12.838 ( 8.170 4.717 -2.918) 9.876 13.107 ( 3.775 2.180 -11.006) 11.838 13.558 ( -0.540 -0.312 2.213) 2.300 13.681 ( 10.872 6.277 -3.399) 13.006 14.103 ( -3.663 -2.115 3.075) 5.230 14.271 ( 2.785 1.608 -4.068) 5.186 14.601 ( 2.816 1.626 0.792) 3.347 14.634 ( 3.468 2.002 -0.379) 4.023 14.892 ( -2.151 -1.242 5.695) 6.213 15.199 ( -6.084 -3.513 0.462) 7.041 15.222 ( -3.885 -2.243 -1.024) 4.601 15.413 ( -2.672 -1.543 -1.747) 3.546 15.436 ( -3.598 -2.077 -1.350) 4.369 15.586 ( 1.489 0.860 -32.154) 32.200 16.378 ( 1.599 0.923 4.789) 5.133 16.444 ( 2.352 1.358 1.612) 3.158 16.578 ( 3.352 1.935 0.261) 3.879 16.644 ( 7.994 4.615 -2.067) 9.459 17.474 ( -9.520 -5.497 12.876) 16.930 17.524 ( -0.979 -0.565 1.056) 1.547 17.628 ( 1.931 1.115 1.149) 2.509 17.646 ( 2.129 1.229 -0.674) 2.549 17.825 ( -2.760 -1.593 16.408) 16.714 18.049 ( -0.873 -0.504 8.158) 8.220 18.146 ( 4.002 2.311 -3.773) 5.966 18.505 ( -10.384 -5.995 -4.186) 12.700 ======================= Grid point 94 (16/36) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.725 ( 19.877 11.476 8.202) 24.374 1.727 ( 19.377 11.187 4.940) 22.914 2.238 ( 13.746 7.936 -11.125) 19.383 2.378 ( 13.352 7.709 -20.009) 25.260 2.719 ( -0.834 -0.481 3.532) 3.661 2.881 ( -2.790 -1.611 -3.778) 4.965 2.907 ( -5.709 -3.296 0.678) 6.627 2.956 ( -2.005 -1.158 -2.787) 3.623 3.030 ( -4.007 -2.313 3.767) 5.967 3.113 ( -10.167 -5.870 2.185) 11.942 3.142 ( 1.526 0.881 2.290) 2.890 3.175 ( 4.685 2.705 5.166) 7.481 3.280 ( -10.367 -5.986 -2.554) 12.241 3.341 ( -7.813 -4.511 -3.279) 9.599 3.389 ( 10.867 6.274 6.612) 14.184 3.486 ( 8.248 4.762 7.213) 11.947 3.609 ( -7.026 -4.057 4.429) 9.244 3.633 ( -3.898 -2.251 4.456) 6.334 3.811 ( -4.424 -2.554 4.184) 6.603 3.816 ( -7.917 -4.571 -3.227) 9.695 3.990 ( 6.721 3.880 4.260) 8.853 4.106 ( -7.181 -4.146 7.637) 11.273 4.329 ( 9.853 5.689 0.523) 11.389 4.484 ( 16.202 9.354 -18.347) 26.204 4.684 ( -3.777 -2.181 -8.954) 9.960 4.723 ( 1.972 1.138 -13.603) 13.792 5.362 ( 4.069 2.349 13.369) 14.171 5.442 ( -2.848 -1.644 3.888) 5.092 5.611 ( 1.415 0.817 9.780) 9.916 5.704 ( -7.317 -4.224 -0.634) 8.473 5.752 ( -7.170 -4.140 -4.685) 9.513 5.994 ( -2.523 -1.457 -3.272) 4.381 6.048 ( -6.966 -4.022 1.286) 8.146 6.052 ( 0.115 0.067 -1.447) 1.453 6.443 ( 3.416 1.972 0.781) 4.021 6.469 ( 3.637 2.100 -0.736) 4.263 7.797 ( 14.962 8.638 0.132) 17.277 7.825 ( 0.991 0.572 1.374) 1.788 7.952 ( 13.881 8.014 -4.001) 16.520 7.996 ( 1.901 1.097 -8.396) 8.678 8.153 ( -3.866 -2.232 6.015) 7.491 8.378 ( 6.966 4.022 -1.042) 8.110 8.436 ( 6.712 3.875 2.915) 8.281 9.013 ( -9.204 -5.314 -15.555) 18.839 9.127 ( -9.490 -5.479 5.156) 12.111 9.384 ( -5.623 -3.246 -9.047) 11.136 9.405 ( -2.932 -1.693 14.075) 14.476 9.472 ( -5.656 -3.266 13.127) 14.662 9.603 ( -3.374 -1.948 -3.049) 4.947 9.614 ( -5.104 -2.947 14.119) 15.299 10.159 ( -5.169 -2.984 -8.064) 10.032 10.386 ( -2.854 -1.648 -10.847) 11.336 10.388 ( -3.868 -2.233 5.587) 7.152 10.437 ( -3.222 -1.861 0.410) 3.744 10.613 ( -6.862 -3.962 -0.858) 7.970 10.673 ( -5.964 -3.444 -1.968) 7.163 10.837 ( -2.441 -1.409 -0.754) 2.918 11.053 ( -2.675 -1.544 -7.582) 8.187 11.167 ( -2.104 -1.215 -0.122) 2.432 11.245 ( -0.754 -0.435 -1.964) 2.148 12.243 ( 2.239 1.293 5.253) 5.855 12.399 ( -2.975 -1.718 11.775) 12.266 12.448 ( 4.526 2.613 -2.960) 6.006 12.621 ( 0.560 0.324 8.095) 8.121 12.948 ( -3.209 -1.853 -6.265) 7.279 13.089 ( 3.317 1.915 -13.079) 13.629 13.763 ( 11.988 6.921 1.709) 13.947 13.897 ( 6.345 3.664 -2.890) 7.876 14.055 ( -0.296 -0.171 4.532) 4.545 14.355 ( 3.932 2.270 -8.202) 9.374 14.653 ( 1.238 0.715 1.229) 1.885 14.704 ( 2.307 1.332 -0.850) 2.796 14.713 ( -9.498 -5.484 8.597) 13.935 15.104 ( -3.431 -1.981 0.838) 4.049 15.116 ( -3.784 -2.185 -1.179) 4.526 15.341 ( -4.021 -2.322 -0.737) 4.701 15.350 ( -2.370 -1.368 -5.902) 6.505 15.536 ( -4.700 -2.713 -26.636) 27.183 16.456 ( 4.397 2.538 9.251) 10.553 16.521 ( 3.447 1.990 2.490) 4.695 16.657 ( 3.228 1.864 2.268) 4.364 16.867 ( 10.443 6.029 -3.897) 12.673 17.188 ( -12.343 -7.126 22.393) 26.544 17.477 ( -3.482 -2.010 -0.049) 4.021 17.675 ( 1.895 1.094 1.514) 2.661 17.706 ( 2.870 1.657 -0.503) 3.352 17.839 ( 2.615 1.510 5.076) 5.906 18.048 ( -0.570 -0.329 3.066) 3.135 18.188 ( -0.740 -0.428 -5.008) 5.081 18.268 ( -8.266 -4.773 -4.465) 10.538 ======================= Grid point 95 (17/36) ======================= q-point: ( 0.44 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.147 ( 15.074 8.703 3.098) 17.679 2.187 ( 19.093 11.023 4.990) 22.604 2.504 ( -4.304 -2.485 -0.280) 4.978 2.571 ( 3.820 2.206 -4.190) 6.084 2.628 ( -16.933 -9.776 2.140) 19.669 2.660 ( 8.575 4.951 -17.406) 20.025 2.760 ( -2.730 -1.576 -0.064) 3.153 2.826 ( -3.128 -1.806 -6.464) 7.405 2.940 ( -9.957 -5.748 -5.288) 12.655 2.958 ( -4.209 -2.430 -7.010) 8.530 3.083 ( -0.007 -0.004 0.545) 0.545 3.087 ( -3.625 -2.093 -0.795) 4.261 3.275 ( 2.513 1.451 1.643) 3.335 3.292 ( 4.360 2.517 0.951) 5.123 3.424 ( -8.068 -4.658 4.147) 10.198 3.460 ( -0.634 -0.366 1.400) 1.580 3.592 ( -5.275 -3.045 0.611) 6.121 3.639 ( -3.832 -2.212 -2.258) 4.967 3.779 ( 4.081 2.356 15.486) 16.187 3.947 ( 18.057 10.425 6.982) 21.988 3.966 ( -4.174 -2.410 15.950) 16.662 4.117 ( 5.338 3.082 7.106) 9.407 4.441 ( -11.640 -6.720 -1.989) 13.587 4.604 ( -0.209 -0.121 -10.188) 10.191 4.795 ( 20.201 11.663 -0.689) 23.336 5.061 ( 19.086 11.019 -13.082) 25.629 5.254 ( -15.420 -8.903 -2.738) 18.015 5.458 ( -10.231 -5.907 -6.561) 13.514 5.507 ( 3.133 1.809 3.745) 5.207 5.568 ( -1.729 -0.998 2.793) 3.433 5.655 ( -1.567 -0.905 7.675) 7.885 5.871 ( -6.091 -3.517 5.245) 8.774 5.905 ( -2.798 -1.616 -2.626) 4.164 6.081 ( 0.904 0.522 -3.837) 3.976 6.506 ( 1.520 0.878 1.031) 2.036 6.529 ( 1.321 0.763 -0.585) 1.633 7.881 ( 3.496 2.018 5.961) 7.199 7.989 ( -3.530 -2.038 5.307) 6.692 8.096 ( 0.124 0.072 -1.270) 1.279 8.131 ( 10.485 6.054 -4.865) 13.048 8.250 ( 10.741 6.201 -8.467) 15.017 8.473 ( -1.107 -0.639 -6.800) 6.919 8.583 ( 4.571 2.639 3.364) 6.259 8.778 ( -7.890 -4.556 -5.637) 10.714 8.943 ( -5.095 -2.941 4.292) 7.282 9.267 ( -3.066 -1.770 -9.113) 9.776 9.296 ( -3.596 -2.076 8.554) 9.508 9.438 ( 1.142 0.659 17.636) 17.685 9.502 ( -3.848 -2.222 13.292) 14.015 9.512 ( -3.120 -1.801 -3.305) 4.888 10.098 ( -0.650 -0.375 -11.313) 11.338 10.340 ( -1.147 -0.662 -11.243) 11.321 10.347 ( 0.232 0.134 8.313) 8.318 10.392 ( -0.394 -0.228 1.717) 1.777 10.459 ( -4.789 -2.765 0.616) 5.565 10.548 ( -3.706 -2.139 1.041) 4.404 10.809 ( -0.451 -0.260 -2.186) 2.248 11.009 ( -0.949 -0.548 -9.137) 9.203 11.130 ( -0.864 -0.499 1.104) 1.488 11.233 ( -0.267 -0.154 -2.299) 2.320 12.293 ( 1.908 1.101 6.461) 6.826 12.339 ( -2.067 -1.193 9.405) 9.703 12.537 ( 2.441 1.409 -4.130) 5.000 12.652 ( 1.140 0.658 8.949) 9.045 12.839 ( -3.289 -1.899 -7.684) 8.571 13.184 ( 2.481 1.433 -12.422) 12.748 13.984 ( 1.529 0.883 -0.806) 1.941 13.997 ( 6.591 3.805 -0.716) 7.644 14.073 ( 0.756 0.436 3.429) 3.538 14.427 ( 1.659 0.958 -8.935) 9.138 14.500 ( -5.924 -3.420 11.434) 13.324 14.693 ( 0.904 0.522 1.917) 2.183 14.736 ( 0.422 0.244 -0.838) 0.970 15.027 ( -2.327 -1.343 1.046) 2.883 15.077 ( 0.227 0.131 -1.829) 1.848 15.268 ( -1.757 -1.015 0.029) 2.029 15.312 ( -0.666 -0.384 -19.007) 19.022 15.418 ( -3.933 -2.271 -15.097) 15.765 16.552 ( 2.771 1.600 12.041) 12.459 16.582 ( 1.409 0.813 2.930) 3.352 16.743 ( 4.518 2.609 9.833) 11.132 16.931 ( -8.873 -5.123 16.263) 19.221 17.120 ( 10.426 6.019 -4.185) 12.745 17.345 ( -7.652 -4.418 -2.627) 9.218 17.709 ( 0.786 0.454 1.411) 1.678 17.769 ( 1.974 1.140 -0.966) 2.476 17.909 ( 2.582 1.491 1.782) 3.473 18.016 ( -1.736 -1.002 2.625) 3.303 18.082 ( -3.997 -2.308 -4.115) 6.184 18.198 ( -0.653 -0.377 -3.935) 4.006 ======================= Grid point 101 (18/36) ======================= q-point: ( 0.11 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.109 ( 10.432 18.068 14.679) 25.510 1.129 ( 11.802 20.442 12.559) 26.738 1.837 ( 5.922 10.257 -15.841) 19.779 1.966 ( 8.255 14.299 -19.891) 25.850 2.211 ( 20.194 34.976 28.169) 49.240 2.590 ( 2.246 3.890 7.970) 9.149 2.839 ( 6.622 11.470 6.708) 14.846 2.845 ( 1.351 2.340 -4.162) 4.962 2.992 ( 1.371 2.374 3.248) 4.250 3.122 ( -1.490 -2.582 -2.263) 3.743 3.203 ( 8.358 14.476 -2.158) 16.855 3.247 ( 2.535 4.390 3.463) 6.139 3.399 ( -3.281 -5.682 -2.824) 7.143 3.560 ( -6.091 -10.550 -2.424) 12.421 3.590 ( -9.054 -15.683 1.594) 18.179 3.667 ( -4.383 -7.592 -1.939) 8.978 3.677 ( -5.870 -10.167 -2.119) 11.929 3.862 ( 3.839 6.650 -21.801) 23.114 3.932 ( -3.580 -6.200 -1.731) 7.366 3.952 ( -3.557 -6.161 3.055) 7.743 4.001 ( -3.186 -5.518 1.223) 6.488 4.069 ( 0.481 0.833 -4.507) 4.608 4.377 ( -6.316 -10.940 3.011) 12.986 4.380 ( -4.988 -8.639 3.843) 10.690 4.761 ( -0.955 -1.655 -13.544) 13.678 4.792 ( -0.265 -0.459 -13.539) 13.550 5.304 ( 0.116 0.200 23.816) 23.817 5.503 ( -0.875 -1.516 11.134) 11.270 5.548 ( -0.062 -0.107 12.051) 12.052 5.810 ( 0.494 0.855 -1.948) 2.184 5.872 ( -0.671 -1.162 -5.188) 5.359 5.976 ( 0.969 1.679 -5.050) 5.409 6.075 ( 2.595 4.494 0.386) 5.204 6.176 ( 1.291 2.236 -1.922) 3.219 6.339 ( -0.465 -0.805 2.015) 2.219 6.362 ( -0.139 -0.241 1.113) 1.147 7.413 ( 5.556 9.623 6.806) 13.031 7.565 ( 5.865 10.158 4.217) 12.464 7.860 ( -1.671 -2.894 -4.904) 5.935 7.956 ( -0.053 -0.093 -16.470) 16.470 8.160 ( 3.447 5.970 0.708) 6.929 8.207 ( 3.399 5.887 -1.592) 6.982 8.278 ( -0.141 -0.244 1.097) 1.132 9.116 ( 2.687 4.655 -32.426) 32.869 9.432 ( -4.990 -8.642 5.073) 11.195 9.461 ( -1.631 -2.825 12.777) 13.187 9.509 ( -1.864 -3.228 -1.621) 4.065 9.666 ( -0.945 -1.636 -0.225) 1.902 9.690 ( -2.776 -4.807 14.463) 15.492 9.728 ( -1.564 -2.709 17.542) 17.819 10.408 ( -4.989 -8.642 -5.851) 11.567 10.484 ( -3.344 -5.791 -6.320) 9.201 10.549 ( -2.881 -4.990 -7.055) 9.109 10.573 ( -3.026 -5.241 1.947) 6.358 10.682 ( -1.921 -3.328 -5.946) 7.079 10.866 ( -0.487 -0.844 -8.404) 8.460 11.033 ( -4.157 -7.199 1.594) 8.465 11.173 ( -1.640 -2.841 -5.491) 6.396 11.213 ( -1.452 -2.514 1.132) 3.116 11.267 ( -0.954 -1.652 -0.940) 2.127 12.174 ( 0.657 1.138 1.848) 2.268 12.337 ( 2.354 4.077 -1.880) 5.069 12.492 ( -0.246 -0.426 7.948) 7.963 12.645 ( -2.948 -5.106 12.774) 14.070 12.853 ( 2.719 4.709 -6.103) 8.174 13.029 ( 4.965 8.600 -3.008) 10.376 13.562 ( -3.170 -5.491 -0.393) 6.353 13.656 ( 5.236 9.069 -2.394) 10.742 14.121 ( -2.697 -4.672 1.993) 5.751 14.236 ( 0.294 0.509 -2.353) 2.426 14.581 ( 2.541 4.401 1.368) 5.263 14.640 ( 2.518 4.361 -0.981) 5.130 14.887 ( 1.346 2.332 4.567) 5.301 15.208 ( -3.277 -5.675 0.065) 6.554 15.286 ( -2.153 -3.728 -3.618) 5.624 15.404 ( -2.060 -3.567 0.664) 4.172 15.469 ( -1.559 -2.700 -1.828) 3.614 15.568 ( 1.904 3.297 -31.674) 31.902 16.358 ( -0.019 -0.032 3.603) 3.603 16.487 ( 1.382 2.394 3.466) 4.434 16.494 ( 1.776 3.076 -1.687) 3.932 16.618 ( 3.814 6.605 -1.674) 7.809 17.508 ( -2.651 -4.591 5.162) 7.399 17.552 ( -1.828 -3.166 3.335) 4.949 17.597 ( 1.146 1.985 0.758) 2.414 17.643 ( 1.377 2.384 -0.978) 2.922 17.843 ( -2.423 -4.197 17.429) 18.090 18.051 ( -1.703 -2.949 10.308) 10.856 18.136 ( 2.171 3.761 0.371) 4.359 18.570 ( -5.697 -9.867 -3.524) 11.927 ======================= Grid point 102 (19/36) ======================= q-point: ( 0.22 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.511 ( 15.604 13.930 9.991) 23.181 1.575 ( 15.084 18.018 7.418) 24.641 2.087 ( 10.662 8.669 -13.196) 19.052 2.275 ( 10.152 12.655 -20.553) 26.185 2.683 ( 3.773 2.025 5.834) 7.237 2.883 ( 0.864 0.286 -3.950) 4.053 2.899 ( 13.885 18.172 9.151) 24.633 2.974 ( -0.477 1.108 0.075) 1.208 3.034 ( -0.259 -1.319 2.019) 2.426 3.083 ( 1.509 2.403 1.744) 3.330 3.168 ( -5.652 -7.668 5.364) 10.932 3.228 ( -11.481 -15.266 3.261) 19.378 3.323 ( -1.258 -3.159 1.995) 3.942 3.372 ( -2.421 -1.758 2.345) 3.801 3.420 ( -6.242 -8.123 -2.737) 10.603 3.433 ( 0.805 1.358 0.578) 1.681 3.606 ( 0.151 -2.024 2.753) 3.421 3.734 ( -8.269 -4.742 3.680) 10.218 3.824 ( 1.065 -0.983 3.093) 3.416 3.891 ( -5.612 -4.561 -1.725) 7.435 3.973 ( -1.754 -1.401 -1.722) 2.830 4.143 ( -3.117 -3.416 2.704) 5.357 4.211 ( 6.019 -0.229 0.220) 6.028 4.388 ( 9.774 14.598 -12.938) 21.818 4.723 ( -2.072 -0.185 -14.935) 15.079 4.780 ( -2.089 2.709 -13.698) 14.119 5.328 ( 2.022 1.799 16.471) 16.692 5.469 ( -1.784 -1.373 9.896) 10.149 5.567 ( 2.281 -0.601 12.119) 12.346 5.787 ( -4.743 -0.905 -3.680) 6.071 5.829 ( -2.504 -2.106 -5.320) 6.246 5.985 ( 0.366 -0.780 -4.368) 4.453 6.090 ( -4.173 0.228 1.319) 4.382 6.170 ( -5.693 1.589 -0.684) 5.950 6.347 ( 4.405 -3.260 1.136) 5.597 6.393 ( 4.312 -1.296 -0.568) 4.538 7.672 ( 10.477 11.872 2.356) 16.008 7.799 ( 4.768 3.920 -0.561) 6.198 7.859 ( 5.545 8.270 -1.498) 10.069 7.974 ( 1.562 1.106 -11.579) 11.736 8.216 ( -4.341 -0.409 6.409) 7.752 8.321 ( 6.217 6.596 1.157) 9.137 8.366 ( 6.345 5.762 0.324) 8.577 9.068 ( -4.818 -6.942 -16.975) 18.962 9.228 ( -8.044 -7.233 2.510) 11.105 9.398 ( -3.537 -5.501 1.642) 6.743 9.417 ( -1.537 -4.304 7.159) 8.493 9.545 ( -6.253 -5.705 10.528) 13.509 9.617 ( -2.289 -3.487 0.191) 4.175 9.651 ( -3.036 -4.359 12.142) 13.253 10.226 ( -6.031 -4.927 -6.384) 10.070 10.379 ( -1.663 -5.198 -2.153) 5.867 10.440 ( -3.863 -3.770 -5.441) 7.665 10.456 ( -2.977 -4.612 2.404) 5.993 10.614 ( -1.839 -4.403 -5.096) 6.981 10.802 ( -5.314 -0.800 -3.640) 6.491 10.913 ( -4.847 0.119 0.301) 4.858 11.097 ( -4.207 -1.502 -6.305) 7.727 11.158 ( -0.654 -4.482 -0.151) 4.532 11.227 ( -0.084 -3.642 -1.628) 3.990 12.214 ( 2.267 1.568 4.654) 5.409 12.400 ( 0.387 1.085 4.220) 4.374 12.487 ( -1.726 4.074 6.817) 8.128 12.594 ( 1.641 -2.032 6.206) 6.733 12.937 ( 3.073 2.136 -6.564) 7.556 13.052 ( -2.316 -6.117 -10.883) 12.697 13.620 ( 9.051 7.305 5.312) 12.787 13.924 ( 5.040 14.857 -7.323) 17.314 14.052 ( -0.448 -2.151 3.431) 4.074 14.270 ( 4.300 -0.790 -5.474) 7.006 14.670 ( 1.478 4.896 0.841) 5.183 14.713 ( 0.709 4.446 -0.669) 4.552 14.794 ( -6.783 -7.983 7.558) 12.917 15.092 ( -2.121 -5.739 0.968) 6.194 15.189 ( -4.627 -2.146 -2.142) 5.532 15.332 ( -1.135 -4.866 -0.255) 5.003 15.393 ( -3.240 -3.033 -2.261) 4.981 15.560 ( -2.406 -3.844 -29.911) 30.252 16.401 ( 3.204 2.030 6.184) 7.255 16.528 ( 0.674 4.874 4.372) 6.582 16.611 ( 5.035 3.199 -0.292) 5.973 16.780 ( 6.454 7.347 -3.180) 10.283 17.279 ( -9.311 -12.440 22.666) 27.481 17.505 ( -1.956 -1.821 0.578) 2.734 17.654 ( 2.324 2.418 0.890) 3.470 17.696 ( 1.383 2.929 -0.770) 3.330 17.810 ( 1.479 0.515 8.075) 8.225 18.047 ( 0.231 -0.088 3.299) 3.308 18.199 ( 0.302 1.791 -4.115) 4.499 18.349 ( -7.524 -8.412 -4.732) 12.238 ======================= Grid point 103 (20/36) ======================= q-point: ( 0.33 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.934 ( 18.004 9.790 6.274) 21.433 2.009 ( 14.451 14.179 4.866) 20.822 2.373 ( 12.619 5.186 -9.532) 16.643 2.569 ( 9.271 9.708 -18.600) 22.938 2.654 ( -8.438 -5.236 1.786) 10.090 2.767 ( -10.748 -11.836 1.244) 16.036 2.791 ( -5.715 -7.225 0.687) 9.238 2.875 ( -4.697 -4.420 -2.767) 7.018 2.953 ( -3.594 -7.102 -4.103) 8.955 2.999 ( 0.003 -0.516 0.311) 0.603 3.077 ( -4.460 -7.302 -2.433) 8.896 3.167 ( -5.309 -3.494 -2.733) 6.919 3.219 ( 1.229 -1.795 -1.143) 2.457 3.245 ( 2.653 0.110 -0.414) 2.687 3.441 ( -3.153 -6.841 4.849) 8.959 3.518 ( -6.794 -5.717 3.321) 9.480 3.610 ( 0.257 -0.555 1.703) 1.809 3.685 ( -4.362 -3.071 -1.600) 5.569 3.755 ( 4.678 4.742 10.132) 12.126 3.783 ( 11.826 13.549 8.938) 20.083 4.009 ( -3.357 -2.877 14.808) 15.454 4.073 ( 3.084 1.621 10.039) 10.626 4.494 ( 11.200 10.206 -4.926) 15.933 4.635 ( -6.073 2.278 -10.740) 12.546 4.746 ( 1.413 10.757 -7.646) 13.273 4.899 ( 14.472 15.994 -14.546) 26.016 5.386 ( -2.640 -1.836 2.925) 4.347 5.443 ( 2.856 3.389 7.043) 8.322 5.582 ( -1.906 -3.212 5.973) 7.045 5.637 ( -6.688 -1.314 2.476) 7.252 5.699 ( -9.364 -1.441 -3.251) 10.016 5.957 ( -3.876 -2.269 -3.628) 5.773 5.972 ( -7.219 -2.464 1.654) 7.805 6.061 ( -2.306 -1.047 -1.333) 2.862 6.407 ( 6.089 -5.170 1.246) 8.084 6.455 ( 5.037 -3.926 -0.855) 6.443 7.851 ( 2.348 2.170 4.634) 5.630 7.983 ( 7.654 5.255 -2.011) 9.500 8.031 ( 5.155 5.898 -3.616) 8.628 8.111 ( -2.235 -0.721 6.039) 6.480 8.162 ( 8.323 10.519 -6.702) 14.995 8.493 ( 3.372 6.985 -1.001) 7.820 8.542 ( 5.199 7.007 0.758) 8.758 8.865 ( -7.877 -8.014 -9.709) 14.850 9.013 ( -7.778 -5.698 2.416) 9.940 9.245 ( -2.504 -8.824 -5.517) 10.704 9.344 ( -4.603 -5.076 7.265) 9.987 9.410 ( -0.286 -3.815 12.125) 12.715 9.513 ( -3.390 -5.140 7.241) 9.505 9.547 ( -3.031 -4.561 6.224) 8.290 10.126 ( -2.524 0.007 -9.655) 9.979 10.323 ( -0.055 -2.862 -2.113) 3.558 10.354 ( -1.863 -2.812 0.798) 3.466 10.399 ( -0.281 -0.305 0.581) 0.714 10.525 ( -4.512 -0.940 -2.593) 5.288 10.686 ( -8.175 2.411 -0.465) 8.536 10.851 ( -3.512 1.767 -1.210) 4.113 11.015 ( -2.032 -2.402 -7.422) 8.062 11.103 ( 0.296 -4.972 0.376) 4.995 11.199 ( 1.559 -4.222 -2.439) 5.119 12.276 ( 2.125 2.113 6.718) 7.357 12.372 ( -2.356 -0.114 8.913) 9.220 12.540 ( 0.840 4.888 -1.669) 5.233 12.621 ( 1.975 -0.220 6.396) 6.697 12.883 ( -4.372 -3.573 -7.767) 9.603 13.062 ( 6.941 -5.075 -10.113) 13.274 13.865 ( 8.466 5.302 3.848) 10.705 14.023 ( 0.889 1.311 3.124) 3.503 14.118 ( -0.429 9.684 -5.379) 11.086 14.374 ( 5.946 0.986 -8.459) 10.386 14.567 ( -7.404 -7.251 9.164) 13.834 14.720 ( -1.983 4.280 0.692) 4.768 14.765 ( 0.105 4.007 -0.373) 4.026 15.020 ( 0.316 -4.095 -0.005) 4.107 15.095 ( -3.111 -1.360 -2.046) 3.964 15.268 ( -0.716 -3.922 -1.869) 4.403 15.312 ( -1.886 -2.839 -6.518) 7.355 15.438 ( -3.863 -6.767 -22.406) 23.722 16.489 ( 3.805 1.300 9.781) 10.575 16.601 ( 2.246 4.309 7.364) 8.822 16.713 ( 1.822 4.145 1.760) 4.858 16.981 ( 1.865 -1.614 7.600) 7.990 17.018 ( 0.004 -2.612 9.140) 9.505 17.413 ( -5.174 -4.437 -1.693) 7.023 17.714 ( 0.805 2.832 1.076) 3.135 17.756 ( 1.928 3.033 -0.726) 3.667 17.868 ( 3.245 1.254 2.907) 4.534 18.029 ( -1.140 -1.512 2.255) 2.945 18.132 ( -5.336 -4.857 -4.664) 8.592 18.218 ( -1.660 -0.181 -3.725) 4.083 ======================= Grid point 104 (21/36) ======================= q-point: ( 0.44 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.276 ( -0.068 0.117 2.936) 2.939 2.355 ( 1.535 -2.659 4.666) 5.586 2.378 ( 1.673 -2.898 4.351) 5.488 2.470 ( -1.474 2.553 2.617) 3.942 2.578 ( 2.020 -3.498 -3.941) 5.643 2.703 ( 2.201 -3.811 -2.271) 4.953 2.736 ( 0.479 -0.829 -10.510) 10.553 2.777 ( 1.484 -2.570 -11.038) 11.430 2.854 ( -0.818 1.417 -10.569) 10.695 2.943 ( -0.767 1.329 -8.152) 8.295 3.039 ( 1.956 -3.387 0.438) 3.936 3.080 ( 0.207 -0.358 -2.527) 2.561 3.271 ( 1.537 -2.663 3.550) 4.696 3.309 ( 2.085 -3.612 5.552) 6.944 3.321 ( 0.248 -0.429 1.706) 1.777 3.467 ( 0.457 -0.792 -2.009) 2.207 3.502 ( 2.054 -3.558 0.507) 4.139 3.582 ( 1.669 -2.890 -2.091) 3.938 3.833 ( -1.088 1.884 18.965) 19.089 3.942 ( -0.336 0.582 15.723) 15.737 4.066 ( -0.252 0.437 9.611) 9.624 4.297 ( -3.991 6.912 -1.117) 8.059 4.336 ( -2.278 3.946 3.209) 5.573 4.649 ( -2.424 4.199 -10.168) 11.265 5.100 ( -2.724 4.719 -2.543) 6.013 5.102 ( -3.272 5.668 -1.349) 6.682 5.316 ( -3.179 5.506 -7.936) 10.168 5.355 ( -2.572 4.454 -10.611) 11.791 5.549 ( -0.985 1.707 3.045) 3.627 5.581 ( 2.800 -4.850 8.125) 9.868 5.622 ( -2.523 4.370 0.894) 5.125 5.837 ( -0.395 0.684 5.673) 5.728 5.897 ( -0.304 0.526 -2.227) 2.308 6.054 ( 1.814 -3.141 -3.110) 4.778 6.436 ( 4.052 -7.018 1.206) 8.192 6.481 ( 3.303 -5.721 -0.782) 6.652 7.917 ( -0.153 0.265 8.285) 8.291 7.969 ( -0.860 1.489 6.581) 6.802 8.086 ( 0.588 -1.018 -0.801) 1.423 8.214 ( -0.981 1.699 -5.885) 6.203 8.384 ( -2.084 3.609 -8.925) 9.850 8.490 ( -2.671 4.626 -10.692) 11.952 8.648 ( -2.042 3.537 2.283) 4.679 8.732 ( -0.394 0.683 -1.297) 1.518 8.892 ( 0.989 -1.713 3.422) 3.953 9.180 ( 3.479 -6.026 -6.569) 9.569 9.250 ( 1.492 -2.583 6.498) 7.150 9.395 ( 3.341 -5.786 2.475) 7.125 9.450 ( 0.416 -0.720 19.976) 19.994 9.483 ( 1.080 -1.871 4.474) 4.968 10.110 ( -0.901 1.560 -11.618) 11.757 10.310 ( 1.249 -2.163 -5.485) 6.028 10.323 ( 0.997 -1.726 4.500) 4.921 10.410 ( -1.254 2.172 1.045) 2.717 10.473 ( -2.293 3.972 -0.767) 4.650 10.605 ( -3.703 6.414 0.900) 7.460 10.827 ( -1.095 1.897 -1.864) 2.876 10.985 ( 0.987 -1.710 -8.721) 8.942 11.078 ( 2.563 -4.439 1.440) 5.324 11.192 ( 2.242 -3.884 -2.628) 5.198 12.321 ( -0.095 0.165 10.148) 10.149 12.336 ( -1.437 2.489 5.112) 5.865 12.579 ( -1.462 2.531 -4.132) 5.061 12.640 ( 1.017 -1.761 8.414) 8.657 12.818 ( 0.076 -0.132 -7.887) 7.889 13.101 ( 4.846 -8.393 -9.757) 13.752 13.965 ( 0.122 -0.212 1.803) 1.819 14.068 ( 0.354 -0.612 5.179) 5.227 14.155 ( -4.248 7.357 -6.486) 10.689 14.443 ( 1.067 -1.848 10.735) 10.945 14.444 ( -0.295 0.510 -8.979) 8.998 14.715 ( -1.693 2.932 0.992) 3.528 14.789 ( -2.121 3.674 -0.087) 4.243 14.996 ( 0.867 -1.502 1.102) 2.055 15.080 ( 0.007 -0.012 -1.768) 1.768 15.242 ( 0.837 -1.449 -0.135) 1.679 15.275 ( 1.873 -3.243 -24.908) 25.188 15.350 ( 2.247 -3.891 -8.183) 9.335 16.532 ( 0.595 -1.030 10.176) 10.246 16.672 ( -2.791 4.834 6.735) 8.747 16.764 ( 1.170 -2.026 17.716) 17.870 16.832 ( 1.142 -1.978 7.512) 7.851 17.227 ( -0.022 0.039 -3.592) 3.592 17.236 ( 1.201 -2.080 -4.490) 5.092 17.735 ( -1.196 2.072 1.146) 2.653 17.799 ( -0.946 1.639 -1.274) 2.282 17.919 ( 0.442 -0.765 1.261) 1.540 18.001 ( 0.129 -0.223 3.065) 3.076 18.044 ( 0.776 -1.343 -3.310) 3.656 18.202 ( -0.357 0.619 -4.204) 4.264 ======================= Grid point 112 (22/36) ======================= q-point: ( 0.22 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.809 ( 8.635 14.955 8.187) 19.111 1.953 ( 10.365 17.953 5.426) 21.428 2.275 ( 5.403 9.358 -10.810) 15.285 2.535 ( 7.014 12.148 -19.572) 24.080 2.697 ( -1.810 -3.135 2.646) 4.484 2.798 ( -5.810 -10.064 0.964) 11.661 2.803 ( -7.973 -13.810 1.720) 16.039 2.913 ( -5.073 -8.787 -1.044) 10.200 2.931 ( -2.786 -4.826 -5.144) 7.584 3.000 ( -0.663 -1.148 -1.031) 1.679 3.073 ( -3.791 -6.567 0.853) 7.631 3.177 ( 0.385 0.667 -0.797) 1.108 3.216 ( -1.664 -2.882 -1.882) 3.823 3.221 ( -4.259 -7.376 -4.217) 9.504 3.432 ( -3.626 -6.281 5.002) 8.810 3.555 ( -5.632 -9.755 4.236) 12.034 3.599 ( 1.643 2.846 0.802) 3.383 3.703 ( 13.487 23.361 11.674) 29.392 3.727 ( -5.874 -10.174 -3.554) 12.274 3.772 ( 0.488 0.846 6.870) 6.939 4.035 ( 1.652 2.862 13.585) 13.981 4.040 ( -2.279 -3.947 13.909) 14.637 4.433 ( 10.587 18.338 -3.260) 21.424 4.729 ( 0.017 0.029 -16.136) 16.137 4.784 ( 9.519 16.488 -14.486) 23.923 4.874 ( 6.128 10.615 -13.080) 17.925 5.388 ( 2.125 3.681 10.019) 10.883 5.420 ( -1.946 -3.370 11.117) 11.778 5.560 ( 0.553 0.958 8.809) 8.878 5.748 ( -2.346 -4.063 -1.910) 5.065 5.788 ( -1.258 -2.179 -5.435) 5.989 5.932 ( -2.132 -3.693 -4.887) 6.486 6.066 ( -2.410 -4.174 2.211) 5.303 6.169 ( -2.107 -3.650 -1.325) 4.418 6.257 ( -2.069 -3.584 2.254) 4.712 6.340 ( -1.344 -2.328 -1.059) 2.889 7.841 ( 1.463 2.533 4.345) 5.238 7.931 ( 6.519 11.292 -1.620) 13.139 8.018 ( 2.528 4.379 -6.245) 8.035 8.113 ( 5.750 9.959 -0.921) 11.537 8.171 ( 0.008 0.014 4.942) 4.942 8.484 ( 5.337 9.244 1.220) 10.743 8.545 ( 5.996 10.385 -0.860) 12.022 8.889 ( -5.557 -9.624 -10.227) 15.103 9.066 ( -4.834 -8.372 -0.648) 9.689 9.223 ( -5.779 -10.009 -5.713) 12.893 9.337 ( -3.171 -5.493 6.304) 8.943 9.402 ( -3.818 -6.612 13.644) 15.635 9.521 ( -3.299 -5.714 1.880) 6.860 9.541 ( -3.262 -5.650 11.635) 13.339 10.160 ( -0.817 -1.415 -8.475) 8.631 10.300 ( -1.507 -2.610 -5.744) 6.486 10.355 ( -2.352 -4.074 9.621) 10.709 10.399 ( 0.214 0.371 -4.581) 4.601 10.568 ( -0.391 -0.677 -4.851) 4.914 10.785 ( -0.369 -0.639 -1.982) 2.115 10.918 ( -0.365 -0.633 -1.049) 1.278 11.041 ( -3.272 -5.667 1.318) 6.675 11.066 ( -1.485 -2.573 -7.287) 7.869 11.121 ( -3.206 -5.554 -1.504) 6.587 12.265 ( 1.764 3.056 6.893) 7.743 12.404 ( 0.027 0.047 7.999) 7.999 12.553 ( 1.025 1.776 7.927) 8.187 12.618 ( 1.734 3.003 -3.515) 4.938 12.915 ( -3.298 -5.712 -9.207) 11.325 12.934 ( -1.031 -1.786 -6.476) 6.796 13.816 ( 5.842 10.119 6.086) 13.174 14.017 ( -0.325 -0.562 3.685) 3.741 14.221 ( 6.596 11.425 -10.606) 16.927 14.275 ( 1.279 2.215 -6.415) 6.906 14.601 ( -5.610 -9.717 8.517) 14.087 14.779 ( 2.926 5.068 -0.298) 5.859 14.796 ( 2.028 3.512 -0.654) 4.108 14.975 ( -2.746 -4.757 -0.196) 5.496 15.128 ( -2.218 -3.841 -3.857) 5.878 15.240 ( -2.094 -3.627 1.026) 4.312 15.317 ( -2.280 -3.949 -2.125) 5.031 15.434 ( -4.588 -7.946 -25.823) 27.405 16.460 ( 1.956 3.388 9.195) 9.993 16.597 ( 1.430 2.476 9.131) 9.568 16.732 ( 4.094 7.091 -2.330) 8.514 16.931 ( 4.263 7.384 -4.345) 9.569 17.016 ( -7.064 -12.236 23.580) 27.488 17.437 ( -2.965 -5.136 -1.512) 6.120 17.724 ( 2.273 3.936 0.422) 4.565 17.759 ( 1.850 3.204 -0.919) 3.812 17.838 ( 1.147 1.986 4.055) 4.659 18.030 ( -0.917 -1.588 1.916) 2.652 18.157 ( -3.782 -6.550 -4.595) 8.850 18.236 ( -0.774 -1.341 -3.612) 3.930 ======================= Grid point 113 (23/36) ======================= q-point: ( 0.33 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.119 ( 12.403 8.109 5.875) 15.941 2.271 ( 7.288 9.615 4.285) 12.803 2.439 ( -1.014 -4.140 -0.845) 4.345 2.473 ( -2.118 -4.967 -1.675) 5.653 2.565 ( -4.513 -5.240 3.643) 7.816 2.644 ( -4.431 -6.685 1.546) 8.168 2.724 ( 2.238 3.029 -15.148) 15.609 2.778 ( -3.921 -4.641 -7.172) 9.399 2.866 ( 1.388 1.810 -8.584) 8.882 2.954 ( -0.186 -5.543 -1.258) 5.687 2.981 ( -1.348 -1.228 -9.431) 9.605 3.090 ( -3.248 -3.843 -6.991) 8.613 3.179 ( 4.104 0.590 4.778) 6.326 3.288 ( -1.725 -3.162 4.389) 5.678 3.302 ( 0.810 -1.454 2.606) 3.092 3.399 ( -0.123 -4.065 1.893) 4.486 3.505 ( -4.453 -6.459 -3.111) 8.440 3.538 ( -2.741 -7.009 -2.486) 7.926 3.851 ( 2.491 4.856 18.647) 19.429 3.969 ( -2.303 -1.478 16.776) 16.998 4.048 ( 1.427 0.183 15.125) 15.194 4.259 ( 13.660 21.032 1.856) 25.147 4.611 ( -11.616 1.670 -9.227) 14.928 4.719 ( 0.537 2.937 -12.774) 13.119 5.041 ( 10.597 16.224 -1.512) 19.437 5.254 ( 7.149 12.574 -5.457) 15.460 5.344 ( -1.465 -0.296 2.081) 2.562 5.455 ( 2.832 -1.709 5.940) 6.798 5.573 ( -7.780 4.038 1.239) 8.853 5.680 ( -6.540 1.683 -2.580) 7.229 5.692 ( -0.521 5.311 0.688) 5.381 5.871 ( 0.090 -6.551 -6.023) 8.899 5.929 ( -6.202 -3.197 2.671) 7.471 6.009 ( -6.136 -3.577 0.457) 7.117 6.246 ( 6.392 -10.029 1.466) 11.983 6.323 ( 4.232 -7.353 -1.254) 8.576 7.907 ( 2.189 2.980 8.721) 9.473 8.016 ( -1.109 0.887 3.278) 3.573 8.069 ( -1.192 -2.498 6.345) 6.922 8.217 ( 5.787 8.923 -5.594) 12.017 8.389 ( 5.458 8.399 -9.840) 14.041 8.644 ( -4.537 5.384 -5.733) 9.080 8.708 ( 1.687 6.020 -3.231) 7.038 8.761 ( 1.680 4.384 -1.459) 4.916 8.902 ( -5.510 -4.650 0.806) 7.254 9.050 ( 0.294 -9.760 -5.239) 11.081 9.188 ( -1.687 -9.480 2.855) 10.043 9.286 ( -1.181 -8.546 2.236) 8.913 9.431 ( -0.543 -2.439 14.628) 14.840 9.450 ( -1.058 -3.788 12.851) 13.439 10.153 ( -1.043 2.335 -11.409) 11.693 10.265 ( 0.589 -2.702 -10.269) 10.635 10.297 ( -0.454 -2.161 10.200) 10.436 10.455 ( 1.157 4.961 0.993) 5.190 10.572 ( -1.969 4.831 -2.270) 5.689 10.759 ( -5.005 4.534 -1.754) 6.978 10.883 ( -2.868 0.911 -1.209) 3.243 10.947 ( 0.411 -4.698 -2.660) 5.414 10.979 ( -1.093 -5.821 -2.112) 6.289 11.075 ( 3.928 -7.338 -2.947) 8.829 12.318 ( 1.000 1.473 8.685) 8.865 12.411 ( -1.810 4.055 5.792) 7.298 12.583 ( 2.236 -1.786 6.742) 7.324 12.651 ( -2.040 4.023 -3.687) 5.826 12.825 ( -1.771 -1.830 -8.298) 8.680 12.912 ( 4.355 -8.407 -5.947) 11.181 13.974 ( 1.244 4.363 4.601) 6.461 14.031 ( 2.854 0.324 5.085) 5.840 14.294 ( -3.050 6.321 -7.290) 10.119 14.397 ( 2.968 -1.477 -0.538) 3.359 14.447 ( -1.403 -2.205 -0.537) 2.668 14.825 ( -3.868 5.412 -1.334) 6.784 14.860 ( -0.312 5.883 -1.064) 5.986 14.955 ( 2.443 -2.040 -0.141) 3.186 15.065 ( 0.997 -1.410 -5.759) 6.013 15.190 ( 0.547 -3.517 -3.018) 4.667 15.238 ( -3.053 -4.905 -10.257) 11.773 15.274 ( -0.824 -7.658 -11.423) 13.777 16.524 ( 1.202 2.278 12.621) 12.881 16.657 ( 4.002 1.318 13.086) 13.748 16.789 ( -5.533 -6.373 18.165) 20.030 16.850 ( -0.641 5.380 -1.156) 5.540 17.099 ( 8.344 3.544 -5.012) 10.359 17.292 ( -5.836 -7.031 -4.046) 9.993 17.785 ( -0.456 3.769 0.612) 3.846 17.830 ( 1.222 4.257 -1.174) 4.582 17.884 ( 2.284 -0.066 1.754) 2.881 17.993 ( -0.349 -1.736 1.466) 2.298 18.034 ( -2.825 -4.575 -1.540) 5.593 18.215 ( -0.673 -0.182 -4.401) 4.456 ======================= Grid point 122 (24/36) ======================= q-point: ( 0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.232 ( 0.000 0.000 4.474) 4.474 2.327 ( -0.859 -1.488 5.231) 5.506 2.327 ( 0.859 1.488 5.231) 5.506 2.488 ( -0.000 -0.000 -5.585) 5.585 2.547 ( -0.676 -1.171 2.599) 2.930 2.547 ( 0.676 1.171 2.599) 2.930 2.746 ( -0.387 -0.670 -9.715) 9.745 2.746 ( 0.387 0.670 -9.715) 9.745 2.831 ( -0.000 -0.000 -0.406) 0.406 2.968 ( -0.361 -0.625 -12.758) 12.779 2.968 ( 0.361 0.625 -12.758) 12.779 3.020 ( 0.000 0.000 -9.504) 9.504 3.215 ( -0.772 -1.337 7.547) 7.704 3.215 ( 0.772 1.337 7.547) 7.704 3.279 ( -0.000 -0.000 3.105) 3.105 3.403 ( 0.000 0.000 -1.892) 1.892 3.431 ( -0.798 -1.383 -2.442) 2.918 3.431 ( 0.798 1.383 -2.442) 2.918 3.927 ( -1.332 -2.308 19.574) 19.755 3.927 ( 1.332 2.308 19.574) 19.755 4.046 ( -0.000 -0.000 16.570) 16.570 4.617 ( 0.000 0.000 -6.622) 6.622 4.631 ( -3.611 -6.254 -10.748) 12.949 4.631 ( 3.611 6.254 -10.748) 12.949 5.278 ( -1.590 -2.754 6.060) 6.844 5.278 ( 1.590 2.754 6.060) 6.844 5.316 ( -0.000 -0.000 5.258) 5.258 5.612 ( -3.869 -6.702 -5.411) 9.442 5.612 ( 3.869 6.702 -5.411) 9.442 5.699 ( -0.000 -0.000 -8.475) 8.475 5.787 ( -4.626 -8.012 1.817) 9.428 5.787 ( 4.626 8.012 1.817) 9.428 5.900 ( -4.834 -8.372 -1.470) 9.778 5.900 ( 4.834 8.372 -1.470) 9.778 6.082 ( -0.000 -0.000 4.940) 4.940 6.240 ( -0.000 -0.000 -1.719) 1.719 7.949 ( -0.000 -0.000 12.380) 12.380 8.029 ( -0.296 -0.513 5.015) 5.050 8.029 ( 0.296 0.513 5.015) 5.050 8.383 ( -3.318 -5.746 -7.618) 10.102 8.383 ( 3.318 5.746 -7.618) 10.102 8.726 ( -0.000 -0.000 -18.265) 18.265 8.835 ( -0.877 -1.520 1.178) 2.113 8.835 ( 0.877 1.520 1.178) 2.113 8.905 ( -0.343 -0.594 -0.893) 1.126 8.905 ( 0.343 0.594 -0.893) 1.126 9.033 ( 0.000 0.000 1.921) 1.921 9.139 ( -0.000 -0.000 -2.136) 2.136 9.409 ( -0.133 -0.230 16.269) 16.271 9.409 ( 0.133 0.230 16.269) 16.271 10.209 ( -1.413 -2.447 -13.023) 13.326 10.209 ( 1.413 2.447 -13.023) 13.326 10.274 ( -0.000 -0.000 13.258) 13.258 10.529 ( -0.000 -0.000 2.657) 2.657 10.660 ( -0.000 -0.000 -2.381) 2.381 10.851 ( 0.000 0.000 -7.597) 7.597 10.854 ( -0.427 -0.740 0.711) 1.112 10.854 ( 0.427 0.740 0.711) 1.112 10.950 ( -1.555 -2.692 -2.330) 3.885 10.950 ( 1.555 2.692 -2.330) 3.885 12.333 ( -0.000 -0.000 8.434) 8.434 12.512 ( -2.396 -4.150 5.454) 7.261 12.512 ( 2.396 4.150 5.454) 7.261 12.753 ( -3.105 -5.378 -3.443) 7.100 12.753 ( 3.105 5.378 -3.443) 7.100 12.810 ( -0.000 -0.000 -9.129) 9.129 14.029 ( -0.541 -0.937 5.202) 5.314 14.029 ( 0.541 0.937 5.202) 5.314 14.341 ( -0.000 -0.000 10.296) 10.296 14.409 ( -1.663 -2.880 -8.936) 9.535 14.409 ( 1.663 2.880 -8.936) 9.535 14.909 ( -1.366 -2.366 0.464) 2.771 14.909 ( 1.366 2.366 0.464) 2.771 15.025 ( -3.143 -5.443 -6.581) 9.100 15.025 ( 3.143 5.443 -6.581) 9.100 15.085 ( -0.000 -0.000 -22.580) 22.580 15.151 ( -0.000 -0.000 1.265) 1.265 15.217 ( -0.000 -0.000 -1.275) 1.275 16.565 ( -0.000 -0.000 16.394) 16.394 16.678 ( -1.016 -1.759 15.217) 15.352 16.678 ( 1.016 1.759 15.217) 15.352 16.952 ( -0.000 -0.000 -2.782) 2.782 17.163 ( -2.081 -3.604 -5.372) 6.795 17.163 ( 2.081 3.604 -5.372) 6.795 17.855 ( -1.345 -2.329 0.805) 2.808 17.855 ( 1.345 2.329 0.805) 2.808 17.927 ( -2.421 -4.193 -1.942) 5.216 17.927 ( 2.421 4.193 -1.942) 5.216 17.984 ( 0.000 0.000 3.767) 3.767 18.213 ( -0.000 -0.000 -4.638) 4.638 ======================= Grid point 182 (25/36) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.140 ( 0.000 0.000 -24.916) 24.916 1.140 ( -0.000 -0.000 -24.916) 24.916 1.140 ( -0.000 0.000 24.916) 24.916 1.140 ( 0.000 0.000 24.916) 24.916 2.365 ( 0.000 -0.000 -54.625) 54.625 2.365 ( 0.000 0.000 54.625) 54.625 2.669 ( -0.000 -0.000 -7.098) 7.098 2.669 ( 0.000 0.000 -7.098) 7.098 2.669 ( -0.000 -0.000 7.098) 7.098 2.669 ( 0.000 0.000 7.098) 7.098 3.054 ( 0.000 -0.000 -6.362) 6.362 3.054 ( 0.000 -0.000 6.362) 6.362 3.408 ( -0.000 -0.000 -8.762) 8.762 3.408 ( 0.000 0.000 8.762) 8.762 3.873 ( 0.000 -0.000 -1.798) 1.798 3.873 ( -0.000 0.000 -1.798) 1.798 3.873 ( 0.000 -0.000 1.798) 1.798 3.873 ( 0.000 0.000 1.798) 1.798 4.198 ( -0.000 -0.000 -0.118) 0.118 4.198 ( 0.000 0.000 -0.118) 0.118 4.198 ( -0.000 0.000 0.118) 0.118 4.198 ( 0.000 0.000 0.118) 0.118 4.675 ( -0.000 0.000 -2.153) 2.153 4.675 ( 0.000 0.000 -2.153) 2.153 4.675 ( 0.000 -0.000 2.153) 2.153 4.675 ( 0.000 -0.000 2.153) 2.153 5.708 ( -0.000 0.000 -1.469) 1.469 5.708 ( -0.000 0.000 -1.469) 1.469 5.708 ( 0.000 0.000 1.469) 1.469 5.708 ( -0.000 -0.000 1.469) 1.469 5.776 ( 0.000 0.000 -14.760) 14.760 5.776 ( 0.000 0.000 14.760) 14.760 5.994 ( 0.000 -0.000 -7.917) 7.917 5.994 ( 0.000 -0.000 7.917) 7.917 6.525 ( 0.000 0.000 -10.029) 10.029 6.525 ( 0.000 -0.000 10.029) 10.029 7.534 ( 0.000 -0.000 -19.722) 19.722 7.534 ( 0.000 -0.000 19.722) 19.722 7.709 ( 0.000 0.000 -21.191) 21.191 7.709 ( 0.000 0.000 21.191) 21.191 8.051 ( 0.000 0.000 -0.888) 0.888 8.051 ( 0.000 0.000 -0.888) 0.888 8.051 ( 0.000 0.000 0.888) 0.888 8.051 ( 0.000 0.000 0.888) 0.888 9.647 ( 0.000 0.000 -4.310) 4.310 9.647 ( 0.000 0.000 -4.310) 4.310 9.647 ( 0.000 0.000 4.310) 4.310 9.647 ( 0.000 -0.000 4.310) 4.310 10.262 ( 0.000 -0.000 -21.898) 21.898 10.262 ( 0.000 0.000 21.898) 21.898 10.289 ( 0.000 0.000 -25.313) 25.313 10.289 ( 0.000 -0.000 25.313) 25.313 10.658 ( -0.000 -0.000 -2.209) 2.209 10.658 ( 0.000 0.000 -2.209) 2.209 10.658 ( 0.000 0.000 2.209) 2.209 10.658 ( -0.000 -0.000 2.209) 2.209 11.278 ( 0.000 -0.000 -1.107) 1.107 11.278 ( -0.000 -0.000 -1.107) 1.107 11.278 ( 0.000 0.000 1.107) 1.107 11.278 ( 0.000 0.000 1.107) 1.107 12.204 ( -0.000 0.000 -4.656) 4.656 12.204 ( 0.000 0.000 4.656) 4.656 12.655 ( 0.000 0.000 -1.965) 1.965 12.655 ( 0.000 0.000 -1.965) 1.965 12.655 ( 0.000 -0.000 1.965) 1.965 12.655 ( -0.000 0.000 1.965) 1.965 14.110 ( 0.000 0.000 -1.682) 1.682 14.110 ( 0.000 0.000 1.682) 1.682 14.265 ( 0.000 0.000 -2.737) 2.737 14.265 ( -0.000 -0.000 2.737) 2.737 14.472 ( -0.000 0.000 -1.792) 1.792 14.472 ( 0.000 0.000 -1.792) 1.792 14.472 ( 0.000 0.000 1.792) 1.792 14.472 ( 0.000 0.000 1.792) 1.792 15.493 ( -0.000 0.000 -0.776) 0.776 15.493 ( 0.000 -0.000 -0.776) 0.776 15.493 ( 0.000 -0.000 0.776) 0.776 15.493 ( -0.000 0.000 0.776) 0.776 16.462 ( -0.000 0.000 -1.206) 1.206 16.462 ( 0.000 0.000 -1.206) 1.206 16.462 ( -0.000 0.000 1.206) 1.206 16.462 ( 0.000 -0.000 1.206) 1.206 17.572 ( -0.000 0.000 -0.770) 0.770 17.572 ( -0.000 -0.000 -0.770) 0.770 17.572 ( -0.000 0.000 0.770) 0.770 17.572 ( -0.000 0.000 0.770) 0.770 17.855 ( 0.000 -0.000 -3.345) 3.345 17.855 ( 0.000 -0.000 3.345) 3.345 18.812 ( -0.000 0.000 -0.351) 0.351 18.812 ( 0.000 0.000 0.351) 0.351 ======================= Grid point 184 (26/36) ======================= q-point: ( 0.11 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.262 ( 9.403 5.429 -13.931) 17.663 1.262 ( 9.403 5.429 13.931) 17.663 1.287 ( 11.456 6.614 -15.930) 20.707 1.287 ( 11.456 6.614 15.930) 20.707 2.534 ( 13.422 7.749 -39.815) 42.725 2.534 ( 13.422 7.749 39.815) 42.725 2.697 ( 2.277 1.315 -6.751) 7.245 2.697 ( 2.277 1.315 6.751) 7.245 2.868 ( 15.835 9.143 -0.510) 18.292 2.868 ( 15.835 9.143 0.510) 18.292 3.056 ( 0.211 0.122 -5.356) 5.361 3.056 ( 0.211 0.122 5.356) 5.361 3.369 ( -2.701 -1.560 -6.807) 7.488 3.369 ( -2.701 -1.560 6.807) 7.488 3.803 ( -6.625 -3.825 -0.309) 7.656 3.803 ( -6.625 -3.825 0.309) 7.656 3.820 ( -5.610 -3.239 -1.185) 6.585 3.820 ( -5.610 -3.239 1.185) 6.585 4.100 ( -6.648 -3.838 -0.504) 7.693 4.100 ( -6.648 -3.838 0.504) 7.693 4.116 ( -5.503 -3.177 -0.846) 6.411 4.116 ( -5.503 -3.177 0.846) 6.411 4.605 ( -5.450 -3.147 -3.124) 7.026 4.605 ( -5.450 -3.147 3.124) 7.026 4.615 ( -4.461 -2.576 -1.436) 5.348 4.615 ( -4.461 -2.576 1.436) 5.348 5.702 ( -1.218 -0.703 -1.751) 2.246 5.702 ( -1.218 -0.703 1.751) 2.246 5.720 ( 0.098 0.057 -6.433) 6.434 5.720 ( 0.098 0.057 6.433) 6.434 5.781 ( 1.428 0.824 -9.548) 9.690 5.781 ( 1.428 0.824 9.548) 9.690 6.049 ( 3.964 2.288 -5.304) 7.006 6.049 ( 3.964 2.288 5.304) 7.006 6.427 ( -4.807 -2.776 -2.234) 5.984 6.427 ( -4.807 -2.776 2.234) 5.984 7.562 ( 2.499 1.443 -17.687) 17.921 7.562 ( 2.499 1.443 17.687) 17.921 7.666 ( -0.122 -0.071 -14.822) 14.822 7.666 ( -0.122 -0.071 14.822) 14.822 8.095 ( 3.670 2.119 -0.828) 4.318 8.095 ( 3.670 2.119 0.828) 4.318 8.324 ( 14.538 8.394 -13.531) 21.562 8.324 ( 14.538 8.394 13.531) 21.562 9.597 ( -4.353 -2.513 -2.144) 5.465 9.597 ( -4.353 -2.513 2.144) 5.465 9.640 ( -0.749 -0.433 -4.322) 4.407 9.640 ( -0.749 -0.433 4.322) 4.407 10.211 ( -4.242 -2.449 -22.027) 22.566 10.211 ( -4.242 -2.449 22.027) 22.566 10.244 ( -3.660 -2.113 -22.329) 22.726 10.244 ( -3.660 -2.113 22.329) 22.726 10.626 ( -2.597 -1.499 -2.471) 3.886 10.626 ( -2.597 -1.499 2.471) 3.886 10.664 ( 0.192 0.111 -3.830) 3.837 10.664 ( 0.192 0.111 3.830) 3.837 11.193 ( -6.265 -3.617 -1.719) 7.436 11.193 ( -6.265 -3.617 1.719) 7.436 11.267 ( -0.914 -0.528 -1.099) 1.524 11.267 ( -0.914 -0.528 1.099) 1.524 12.218 ( 1.511 0.873 -3.926) 4.297 12.218 ( 1.511 0.873 3.926) 4.297 12.663 ( 0.872 0.503 -4.395) 4.509 12.663 ( 0.872 0.503 4.395) 4.509 12.795 ( 8.671 5.006 -0.579) 10.029 12.795 ( 8.671 5.006 0.579) 10.029 13.735 ( -15.792 -9.118 -5.993) 19.195 13.735 ( -15.792 -9.118 5.993) 19.195 14.224 ( -2.376 -1.372 -0.256) 2.755 14.224 ( -2.376 -1.372 0.256) 2.755 14.532 ( 3.909 2.257 -0.838) 4.591 14.532 ( 3.909 2.257 0.838) 4.591 14.841 ( 16.416 9.478 -7.171) 20.267 14.841 ( 16.416 9.478 7.171) 20.267 15.410 ( -6.599 -3.810 -1.955) 7.867 15.410 ( -6.599 -3.810 1.955) 7.867 15.472 ( -1.773 -1.024 -0.915) 2.243 15.472 ( -1.773 -1.024 0.915) 2.243 16.435 ( -1.127 -0.651 -1.376) 1.894 16.435 ( -1.127 -0.651 1.376) 1.894 16.497 ( 2.898 1.673 -0.519) 3.386 16.497 ( 2.898 1.673 0.519) 3.386 17.564 ( -0.430 -0.248 -0.994) 1.111 17.564 ( -0.430 -0.248 0.994) 1.111 17.588 ( 1.353 0.781 -0.631) 1.685 17.588 ( 1.353 0.781 0.631) 1.685 17.938 ( 5.417 3.127 -4.125) 7.492 17.938 ( 5.417 3.127 4.125) 7.492 18.648 ( -12.045 -6.954 -6.699) 15.438 18.648 ( -12.045 -6.954 6.699) 15.438 ======================= Grid point 186 (27/36) ======================= q-point: ( 0.22 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.540 ( 13.460 7.771 -1.418) 15.607 1.540 ( 13.460 7.771 1.418) 15.607 1.634 ( 16.804 9.702 -5.385) 20.137 1.634 ( 16.804 9.702 5.385) 20.137 2.767 ( 3.222 1.860 -5.640) 6.756 2.767 ( 3.222 1.860 5.640) 6.756 2.898 ( 12.693 7.328 -12.118) 19.017 2.898 ( 12.693 7.328 12.118) 19.017 3.061 ( 0.764 0.441 -1.727) 1.939 3.061 ( 0.764 0.441 1.727) 1.939 3.294 ( 7.767 4.484 -8.143) 12.113 3.294 ( 7.767 4.484 8.143) 12.113 3.373 ( 11.953 6.901 -1.585) 13.893 3.373 ( 11.953 6.901 1.585) 13.893 3.548 ( -12.955 -7.480 -2.608) 15.185 3.548 ( -12.955 -7.480 2.608) 15.185 3.601 ( -8.531 -4.925 -1.559) 9.973 3.601 ( -8.531 -4.925 1.559) 9.973 3.928 ( -8.263 -4.771 -4.225) 10.435 3.928 ( -8.263 -4.771 4.225) 10.435 4.001 ( -3.979 -2.298 -0.482) 4.620 4.001 ( -3.979 -2.298 0.482) 4.620 4.464 ( -5.439 -3.140 -2.771) 6.865 4.464 ( -5.439 -3.140 2.771) 6.865 4.511 ( -3.086 -1.782 -0.930) 3.682 4.511 ( -3.086 -1.782 0.930) 3.682 5.638 ( -3.444 -1.988 -4.970) 6.365 5.638 ( -3.444 -1.988 4.970) 6.365 5.703 ( -1.878 -1.084 -0.103) 2.170 5.703 ( -1.878 -1.084 0.103) 2.170 5.833 ( 2.183 1.260 -8.309) 8.683 5.833 ( 2.183 1.260 8.309) 8.683 6.120 ( 0.338 0.195 -2.248) 2.281 6.120 ( 0.338 0.195 2.248) 2.281 6.383 ( 1.351 0.780 -0.015) 1.560 6.383 ( 1.351 0.780 0.015) 1.560 7.659 ( 5.619 3.244 -11.779) 13.448 7.659 ( 5.619 3.244 11.779) 13.448 7.724 ( 4.910 2.835 -6.311) 8.484 7.724 ( 4.910 2.835 6.311) 8.484 8.212 ( 5.689 3.284 -0.162) 6.571 8.212 ( 5.689 3.284 0.162) 6.571 8.564 ( 5.353 3.091 -22.376) 23.214 8.564 ( 5.353 3.091 22.376) 23.214 9.445 ( -8.098 -4.675 -2.268) 9.622 9.445 ( -8.098 -4.675 2.268) 9.622 9.605 ( -2.276 -1.314 -4.156) 4.917 9.605 ( -2.276 -1.314 4.156) 4.917 10.066 ( -7.712 -4.452 -20.911) 22.728 10.066 ( -7.712 -4.452 20.911) 22.728 10.132 ( -5.253 -3.033 -19.872) 20.777 10.132 ( -5.253 -3.033 19.872) 20.777 10.551 ( -3.368 -1.945 -1.152) 4.056 10.551 ( -3.368 -1.945 1.152) 4.056 10.656 ( -1.020 -0.589 -3.483) 3.677 10.656 ( -1.020 -0.589 3.483) 3.677 11.025 ( -7.149 -4.127 -4.186) 9.255 11.025 ( -7.149 -4.127 4.186) 9.255 11.236 ( -1.640 -0.947 -1.487) 2.408 11.236 ( -1.640 -0.947 1.487) 2.408 12.278 ( 3.336 1.926 -4.349) 5.809 12.278 ( 3.336 1.926 4.349) 5.809 12.707 ( 2.817 1.626 -10.414) 10.910 12.707 ( 2.817 1.626 10.414) 10.910 12.876 ( -3.359 -1.940 -10.346) 11.049 12.876 ( -3.359 -1.940 10.346) 11.049 13.609 ( 5.459 3.152 -3.043) 6.999 13.609 ( 5.459 3.152 3.043) 6.999 14.181 ( -0.982 -0.567 -4.306) 4.453 14.181 ( -0.982 -0.567 4.306) 4.453 14.620 ( 3.178 1.835 -0.936) 3.787 14.620 ( 3.178 1.835 0.936) 3.787 15.088 ( 3.398 1.962 -13.780) 14.328 15.088 ( 3.398 1.962 13.780) 14.328 15.220 ( -7.757 -4.479 -2.157) 9.213 15.220 ( -7.757 -4.479 2.157) 9.213 15.412 ( -3.124 -1.804 -0.624) 3.661 15.412 ( -3.124 -1.804 0.624) 3.661 16.457 ( 3.225 1.862 -1.456) 3.998 16.457 ( 3.225 1.862 1.456) 3.998 16.595 ( 5.272 3.044 -1.956) 6.394 16.595 ( 5.272 3.044 1.956) 6.394 17.543 ( -1.870 -1.080 -0.225) 2.171 17.543 ( -1.870 -1.080 0.225) 2.171 17.634 ( 2.413 1.393 -0.273) 2.800 17.634 ( 2.413 1.393 0.273) 2.800 18.044 ( 2.669 1.541 -6.033) 6.775 18.044 ( 2.669 1.541 6.033) 6.775 18.337 ( -12.391 -7.154 -13.079) 19.385 18.337 ( -12.391 -7.154 13.079) 19.385 ======================= Grid point 188 (28/36) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.886 ( 15.445 8.917 -1.744) 17.919 1.886 ( 15.445 8.917 1.744) 17.919 2.044 ( 17.166 9.911 -1.903) 19.913 2.044 ( 17.166 9.911 1.903) 19.913 2.793 ( -3.344 -1.930 -4.066) 5.607 2.793 ( -3.344 -1.930 4.066) 5.607 2.924 ( -5.014 -2.895 -0.951) 5.867 2.924 ( -5.014 -2.895 0.951) 5.867 3.109 ( -1.037 -0.599 -3.059) 3.285 3.109 ( -1.037 -0.599 3.059) 3.285 3.193 ( -12.482 -7.206 -1.958) 14.545 3.193 ( -12.482 -7.206 1.958) 14.545 3.266 ( -7.051 -4.071 -2.437) 8.499 3.266 ( -7.051 -4.071 2.437) 8.499 3.542 ( 9.866 5.696 -2.709) 11.710 3.542 ( 9.866 5.696 2.709) 11.710 3.707 ( -6.840 -3.949 -3.227) 8.532 3.707 ( -6.840 -3.949 3.227) 8.532 3.804 ( 1.155 0.667 -5.740) 5.892 3.804 ( 1.155 0.667 5.740) 5.892 4.094 ( 17.460 10.081 -7.950) 21.672 4.094 ( 17.460 10.081 7.950) 21.672 4.370 ( -2.160 -1.247 -3.228) 4.079 4.370 ( -2.160 -1.247 3.228) 4.079 4.505 ( 3.561 2.056 -0.901) 4.210 4.505 ( 3.561 2.056 0.901) 4.210 5.546 ( -5.484 -3.166 -2.342) 6.752 5.546 ( -5.484 -3.166 2.342) 6.752 5.624 ( -3.921 -2.264 -3.960) 6.015 5.624 ( -3.921 -2.264 3.960) 6.015 5.866 ( 0.042 0.024 -9.125) 9.125 5.866 ( 0.042 0.024 9.125) 9.125 6.050 ( -4.864 -2.808 -0.793) 5.672 6.050 ( -4.864 -2.808 0.793) 5.672 6.457 ( 3.647 2.105 -0.512) 4.242 6.457 ( 3.647 2.105 0.512) 4.242 7.821 ( 7.992 4.614 -1.936) 9.430 7.821 ( 7.992 4.614 1.936) 9.430 7.888 ( 8.213 4.742 -0.323) 9.489 7.888 ( 8.213 4.742 0.323) 9.489 8.322 ( 2.066 1.193 -5.682) 6.163 8.322 ( 2.066 1.193 5.682) 6.163 8.620 ( 1.052 0.608 -17.226) 17.268 8.620 ( 1.052 0.608 17.226) 17.268 9.239 ( -8.596 -4.963 -5.829) 11.511 9.239 ( -8.596 -4.963 5.829) 11.511 9.529 ( -4.175 -2.410 -4.203) 6.396 9.529 ( -4.175 -2.410 4.203) 6.396 9.880 ( -6.872 -3.968 -18.707) 20.321 9.880 ( -6.872 -3.968 18.707) 20.321 10.023 ( -3.586 -2.070 -21.808) 22.197 10.023 ( -3.586 -2.070 21.808) 22.197 10.475 ( -2.915 -1.683 -0.133) 3.369 10.475 ( -2.915 -1.683 0.133) 3.369 10.612 ( -2.619 -1.512 -2.401) 3.861 10.612 ( -2.619 -1.512 2.401) 3.861 10.881 ( -4.589 -2.650 -6.212) 8.165 10.881 ( -4.589 -2.650 6.212) 8.165 11.198 ( -1.384 -0.799 -2.336) 2.830 11.198 ( -1.384 -0.799 2.336) 2.830 12.360 ( 3.262 1.883 -5.456) 6.630 12.360 ( 3.262 1.883 5.456) 6.630 12.715 ( -4.990 -2.881 -16.671) 17.639 12.715 ( -4.990 -2.881 16.671) 17.639 12.819 ( 3.103 1.792 -10.763) 11.344 12.819 ( 3.103 1.792 10.763) 11.344 13.823 ( 9.347 5.396 -3.793) 11.440 13.823 ( 9.347 5.396 3.793) 11.440 14.180 ( 0.926 0.535 -7.688) 7.762 14.180 ( 0.926 0.535 7.688) 7.762 14.681 ( 1.977 1.142 -1.341) 2.648 14.681 ( 1.977 1.142 1.341) 2.648 14.971 ( -7.775 -4.489 -15.334) 17.769 14.971 ( -7.775 -4.489 15.334) 17.769 15.139 ( -2.764 -1.596 -3.778) 4.946 15.139 ( -2.764 -1.596 3.778) 4.946 15.336 ( -2.952 -1.704 -0.917) 3.530 15.336 ( -2.952 -1.704 0.917) 3.530 16.561 ( 4.461 2.575 -0.104) 5.152 16.561 ( 4.461 2.575 0.104) 5.152 16.749 ( 7.948 4.589 -6.899) 11.481 16.749 ( 7.948 4.589 6.899) 11.481 17.445 ( -6.858 -3.959 -4.437) 9.077 17.445 ( -6.858 -3.959 4.437) 9.077 17.696 ( 2.584 1.492 -0.490) 3.023 17.696 ( 2.584 1.492 0.490) 3.023 18.033 ( -3.389 -1.956 -10.636) 11.333 18.033 ( -3.389 -1.956 10.636) 11.333 18.143 ( -3.307 -1.909 -6.170) 7.256 18.143 ( -3.307 -1.909 6.170) 7.256 ======================= Grid point 190 (29/36) ======================= q-point: ( 0.44 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.254 ( 14.888 8.596 -4.033) 17.658 2.254 ( 14.888 8.596 4.033) 17.658 2.421 ( 13.799 7.967 -0.659) 15.948 2.421 ( 13.799 7.967 0.659) 15.948 2.602 ( -10.376 -5.990 -4.845) 12.924 2.602 ( -10.376 -5.990 4.845) 12.924 2.766 ( -9.613 -5.550 -1.173) 11.162 2.766 ( -9.613 -5.550 1.173) 11.162 2.864 ( -8.851 -5.110 -0.883) 10.259 2.864 ( -8.851 -5.110 0.883) 10.259 3.090 ( -0.841 -0.486 -0.177) 0.987 3.090 ( -0.841 -0.486 0.177) 0.987 3.300 ( 5.233 3.021 -0.471) 6.060 3.300 ( 5.233 3.021 0.471) 6.060 3.481 ( -6.219 -3.590 -0.681) 7.213 3.481 ( -6.219 -3.590 0.681) 7.213 3.595 ( -4.143 -2.392 -1.217) 4.936 3.595 ( -4.143 -2.392 1.217) 4.936 4.014 ( 11.941 6.894 -4.009) 14.359 4.014 ( 11.941 6.894 4.009) 14.359 4.224 ( -4.916 -2.838 -4.334) 7.142 4.224 ( -4.916 -2.838 4.334) 7.142 4.401 ( 1.327 0.766 -4.855) 5.091 4.401 ( 1.327 0.766 4.855) 5.091 4.834 ( 21.377 12.342 -6.771) 25.596 4.834 ( 21.377 12.342 6.771) 25.596 5.295 ( -15.764 -9.101 -6.503) 19.329 5.295 ( -15.764 -9.101 6.503) 19.329 5.581 ( -0.127 -0.074 -1.774) 1.780 5.581 ( -0.127 -0.074 1.774) 1.780 5.812 ( -3.206 -1.851 -6.503) 7.483 5.812 ( -3.206 -1.851 6.503) 7.483 5.979 ( -0.762 -0.440 -5.427) 5.498 5.979 ( -0.762 -0.440 5.427) 5.498 6.521 ( 1.460 0.843 -0.355) 1.723 6.521 ( 1.460 0.843 0.355) 1.723 8.024 ( 7.745 4.472 -6.116) 10.835 8.024 ( 7.745 4.472 6.116) 10.835 8.064 ( 6.039 3.486 -6.531) 9.554 8.064 ( 6.039 3.486 6.531) 9.554 8.257 ( -6.703 -3.870 -12.751) 14.916 8.257 ( -6.703 -3.870 12.751) 14.916 8.666 ( 2.000 1.154 -4.688) 5.226 8.666 ( 2.000 1.154 4.688) 5.226 9.078 ( -3.953 -2.282 -8.385) 9.547 9.078 ( -3.953 -2.282 8.385) 9.547 9.427 ( -3.291 -1.900 -4.857) 6.167 9.427 ( -3.291 -1.900 4.857) 6.167 9.777 ( -1.838 -1.061 -18.192) 18.316 9.777 ( -1.838 -1.061 18.192) 18.316 9.965 ( -1.270 -0.733 -23.392) 23.438 9.965 ( -1.270 -0.733 23.392) 23.438 10.422 ( -1.258 -0.727 -0.708) 1.617 10.422 ( -1.258 -0.727 0.708) 1.617 10.553 ( -1.685 -0.973 -3.981) 4.431 10.553 ( -1.685 -0.973 3.981) 4.431 10.812 ( -1.373 -0.793 -5.767) 5.981 10.812 ( -1.373 -0.793 5.767) 5.981 11.175 ( -0.475 -0.274 -2.923) 2.974 11.175 ( -0.475 -0.274 2.923) 2.974 12.424 ( 1.864 1.076 -6.410) 6.762 12.424 ( 1.864 1.076 6.410) 6.762 12.610 ( -2.860 -1.651 -14.021) 14.405 12.610 ( -2.860 -1.651 14.021) 14.405 12.894 ( 2.023 1.168 -14.101) 14.293 12.894 ( 2.023 1.168 14.101) 14.293 13.976 ( 3.124 1.804 -0.354) 3.624 13.976 ( 3.124 1.804 0.354) 3.624 14.218 ( 1.621 0.936 -9.772) 9.950 14.218 ( 1.621 0.936 9.772) 9.950 14.706 ( -0.044 -0.026 -2.815) 2.815 14.706 ( -0.044 -0.026 2.815) 2.815 14.844 ( -2.178 -1.257 -17.996) 18.171 14.844 ( -2.178 -1.257 17.996) 18.171 15.061 ( -2.675 -1.544 -2.473) 3.956 15.061 ( -2.675 -1.544 2.473) 3.956 15.284 ( -1.206 -0.696 -2.237) 2.635 15.284 ( -1.206 -0.696 2.237) 2.635 16.634 ( 1.566 0.904 -1.173) 2.155 16.634 ( 1.566 0.904 1.173) 2.155 16.972 ( 10.521 6.074 -10.427) 16.010 16.972 ( 10.521 6.074 10.427) 16.010 17.229 ( -10.629 -6.136 -9.850) 15.737 17.229 ( -10.629 -6.136 9.850) 15.737 17.743 ( 1.124 0.649 -1.608) 2.067 17.743 ( 1.124 0.649 1.608) 2.067 17.980 ( -0.689 -0.398 -5.003) 5.066 17.980 ( -0.689 -0.398 5.003) 5.066 18.098 ( -1.168 -0.674 -5.082) 5.258 18.098 ( -1.168 -0.674 5.082) 5.258 ======================= Grid point 202 (30/36) ======================= q-point: ( 0.11 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.469 ( 7.662 13.271 -18.942) 24.365 1.469 ( 7.662 13.271 18.942) 24.365 1.511 ( 8.482 14.692 -22.517) 28.192 1.511 ( 8.482 14.692 22.517) 28.192 2.739 ( 1.574 2.726 -6.238) 6.987 2.739 ( 1.574 2.726 6.238) 6.987 2.807 ( 9.374 16.236 -20.016) 27.424 2.807 ( 9.374 16.236 20.016) 27.424 3.061 ( 0.212 0.366 -3.389) 3.415 3.061 ( 0.212 0.366 3.389) 3.415 3.202 ( 11.304 19.579 -9.806) 24.643 3.202 ( 11.304 19.579 9.806) 24.643 3.334 ( 0.491 0.850 -3.467) 3.603 3.334 ( 0.491 0.850 3.467) 3.603 3.630 ( -7.482 -12.959 -2.243) 15.131 3.630 ( -7.482 -12.959 2.243) 15.131 3.668 ( -6.203 -10.744 -2.979) 12.759 3.668 ( -6.203 -10.744 2.979) 12.759 3.999 ( -3.212 -5.564 -3.910) 7.521 3.999 ( -3.212 -5.564 3.910) 7.521 4.004 ( -3.830 -6.634 -1.393) 7.786 4.004 ( -3.830 -6.634 1.393) 7.786 4.507 ( -3.399 -5.886 -9.944) 12.045 4.507 ( -3.399 -5.886 9.944) 12.045 4.530 ( -2.247 -3.892 -10.777) 11.677 4.530 ( -2.247 -3.892 10.777) 11.677 5.669 ( -1.809 -3.134 -10.338) 10.953 5.669 ( -1.809 -3.134 10.338) 10.953 5.706 ( -0.287 -0.497 -8.012) 8.033 5.706 ( -0.287 -0.497 8.012) 8.033 5.820 ( 1.147 1.986 -8.529) 8.832 5.820 ( 1.147 1.986 8.529) 8.832 6.119 ( 2.034 3.523 -3.260) 5.213 6.119 ( 2.034 3.523 3.260) 5.213 6.372 ( -0.979 -1.696 -0.606) 2.050 6.372 ( -0.979 -1.696 0.606) 2.050 7.626 ( 2.860 4.954 -13.886) 15.018 7.626 ( 2.860 4.954 13.886) 15.018 7.696 ( 1.987 3.442 -8.445) 9.334 7.696 ( 1.987 3.442 8.445) 9.334 8.182 ( 3.505 6.070 -1.153) 7.104 8.182 ( 3.505 6.070 1.153) 7.104 8.518 ( 4.242 7.348 -21.687) 23.287 8.518 ( 4.242 7.348 21.687) 23.287 9.495 ( -4.186 -7.250 -1.426) 8.492 9.495 ( -4.186 -7.250 1.426) 8.492 9.615 ( -1.265 -2.192 -4.512) 5.173 9.615 ( -1.265 -2.192 4.512) 5.173 10.130 ( -3.059 -5.299 -22.637) 23.449 10.130 ( -3.059 -5.299 22.637) 23.449 10.150 ( -3.850 -6.668 -19.041) 20.539 10.150 ( -3.850 -6.668 19.041) 20.539 10.563 ( -2.337 -4.048 -4.491) 6.482 10.563 ( -2.337 -4.048 4.491) 6.482 10.665 ( -0.206 -0.357 -7.937) 7.948 10.665 ( -0.206 -0.357 7.937) 7.948 11.083 ( -3.526 -6.108 -3.392) 7.826 11.083 ( -3.526 -6.108 3.392) 7.826 11.241 ( -1.195 -2.069 -1.474) 2.807 11.241 ( -1.195 -2.069 1.474) 2.807 12.260 ( 1.881 3.257 -5.037) 6.287 12.260 ( 1.881 3.257 5.037) 6.287 12.684 ( 0.997 1.727 -9.694) 9.897 12.684 ( 0.997 1.727 9.694) 9.897 12.889 ( 0.128 0.222 -10.132) 10.136 12.889 ( 0.128 0.222 10.132) 10.136 13.594 ( 0.352 0.609 -3.061) 3.141 13.594 ( 0.352 0.609 3.061) 3.141 14.176 ( -1.350 -2.338 -3.125) 4.130 14.176 ( -1.350 -2.338 3.125) 4.130 14.613 ( 2.592 4.489 -1.578) 5.419 14.613 ( 2.592 4.489 1.578) 5.419 15.049 ( 4.190 7.258 -11.702) 14.394 15.049 ( 4.190 7.258 11.702) 14.394 15.273 ( -4.897 -8.482 -3.527) 10.410 15.273 ( -4.897 -8.482 3.527) 10.410 15.429 ( -1.793 -3.105 -1.772) 4.000 15.429 ( -1.793 -3.105 1.772) 4.000 16.439 ( 1.080 1.871 -3.607) 4.204 16.439 ( 1.080 1.871 3.607) 4.204 16.564 ( 2.741 4.747 -3.504) 6.506 16.564 ( 2.741 4.747 3.504) 6.506 17.553 ( -0.664 -1.149 -1.484) 1.991 17.553 ( -0.664 -1.149 1.484) 1.991 17.619 ( 1.253 2.171 -1.246) 2.799 17.619 ( 1.253 2.171 1.246) 2.799 18.022 ( 2.105 3.646 -5.280) 6.752 18.022 ( 2.105 3.646 5.280) 6.752 18.421 ( -7.552 -13.080 -12.251) 19.447 18.421 ( -7.552 -13.080 12.251) 19.447 ======================= Grid point 204 (31/36) ======================= q-point: ( 0.22 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.765 ( 10.318 12.937 -9.721) 19.192 1.765 ( 10.318 12.937 9.721) 19.192 1.866 ( 14.311 12.809 -12.888) 23.129 1.866 ( 14.311 12.809 12.888) 23.129 2.791 ( 1.407 0.284 -4.745) 4.957 2.791 ( 1.407 0.284 4.745) 4.957 2.978 ( -3.315 -1.420 -0.488) 3.639 2.978 ( -3.315 -1.420 0.488) 3.639 3.080 ( 1.949 -0.254 -1.788) 2.657 3.080 ( 1.949 -0.254 1.788) 2.657 3.302 ( -10.062 -10.517 -2.306) 14.737 3.302 ( -10.062 -10.517 2.306) 14.737 3.332 ( -7.515 -11.345 -2.937) 13.922 3.332 ( -7.515 -11.345 2.937) 13.922 3.445 ( 8.321 9.631 -4.959) 13.659 3.445 ( 8.321 9.631 4.959) 13.659 3.735 ( 5.853 7.101 -11.536) 14.756 3.735 ( 5.853 7.101 11.536) 14.756 3.825 ( -6.783 -5.200 -3.940) 9.412 3.825 ( -6.783 -5.200 3.940) 9.412 3.966 ( 8.104 7.435 -4.107) 11.739 3.966 ( 8.104 7.435 4.107) 11.739 4.404 ( -2.846 -2.329 -12.292) 12.830 4.404 ( -2.846 -2.329 12.292) 12.830 4.497 ( 0.562 1.460 -11.003) 11.114 4.497 ( 0.562 1.460 11.003) 11.114 5.599 ( -2.952 -1.676 -7.622) 8.344 5.599 ( -2.952 -1.676 7.622) 8.344 5.675 ( -2.744 -1.407 -5.717) 6.496 5.675 ( -2.744 -1.407 5.717) 6.496 5.844 ( 0.799 -0.736 -8.796) 8.863 5.844 ( 0.799 -0.736 8.796) 8.863 6.134 ( -4.358 1.031 -2.510) 5.134 6.134 ( -4.358 1.031 2.510) 5.134 6.375 ( 3.877 -2.168 -1.264) 4.618 6.375 ( 3.877 -2.168 1.264) 4.618 7.763 ( 5.341 6.920 -6.654) 10.986 7.763 ( 5.341 6.920 6.654) 10.986 7.813 ( 5.856 5.795 -2.117) 8.506 7.813 ( 5.856 5.795 2.117) 8.506 8.325 ( 3.470 7.657 -1.466) 8.534 8.325 ( 3.470 7.657 1.466) 8.534 8.590 ( 1.186 -1.245 -22.454) 22.520 8.590 ( 1.186 -1.245 22.454) 22.520 9.311 ( -7.020 -8.237 -4.225) 11.618 9.311 ( -7.020 -8.237 4.225) 11.618 9.545 ( -2.573 -4.696 -4.116) 6.754 9.545 ( -2.573 -4.696 4.116) 6.754 9.969 ( -7.450 -4.804 -18.680) 20.676 9.969 ( -7.450 -4.804 18.680) 20.676 10.034 ( -2.048 -5.761 -21.748) 22.591 10.034 ( -2.048 -5.761 21.748) 22.591 10.485 ( -1.693 -3.243 -5.033) 6.222 10.485 ( -1.693 -3.243 5.033) 6.222 10.643 ( -1.551 -0.853 -10.000) 10.156 10.643 ( -1.551 -0.853 10.000) 10.156 10.963 ( -5.366 -1.697 -4.808) 7.402 10.963 ( -5.366 -1.697 4.808) 7.402 11.188 ( -0.932 -3.921 -2.020) 4.508 11.188 ( -0.932 -3.921 2.020) 4.508 12.341 ( 2.562 4.039 -6.330) 7.934 12.341 ( 2.562 4.039 6.330) 7.934 12.733 ( 1.737 0.740 -12.693) 12.833 12.733 ( 1.737 0.740 12.693) 12.833 12.798 ( -3.402 -5.012 -11.767) 13.235 12.798 ( -3.402 -5.012 11.767) 13.235 13.758 ( 7.470 10.580 -7.894) 15.167 13.758 ( 7.470 10.580 7.894) 15.167 14.148 ( 0.904 -1.905 -5.747) 6.122 14.148 ( 0.904 -1.905 5.747) 6.122 14.693 ( 0.994 4.505 -1.199) 4.766 14.693 ( 0.994 4.505 1.199) 4.766 15.025 ( -5.558 -7.885 -13.503) 16.595 15.025 ( -5.558 -7.885 13.503) 16.595 15.162 ( -1.586 -1.309 -3.177) 3.784 15.162 ( -1.586 -1.309 3.177) 3.784 15.353 ( -2.373 -3.733 -1.661) 4.725 15.353 ( -2.373 -3.733 1.661) 4.725 16.521 ( 3.912 4.530 -4.503) 7.490 16.521 ( 3.912 4.530 4.503) 7.490 16.683 ( 4.836 5.194 -5.875) 9.214 16.683 ( 4.836 5.194 5.875) 9.214 17.493 ( -3.692 -4.386 -2.815) 6.386 17.493 ( -3.692 -4.386 2.815) 6.386 17.674 ( 2.111 2.576 -1.096) 3.506 17.674 ( 2.111 2.576 1.096) 3.506 18.043 ( -1.164 -2.584 -8.652) 9.104 18.043 ( -1.164 -2.584 8.652) 9.104 18.198 ( -5.162 -4.545 -8.031) 10.574 18.198 ( -5.162 -4.545 8.031) 10.574 ======================= Grid point 206 (32/36) ======================= q-point: ( 0.33 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.097 ( 13.149 10.517 -6.180) 17.935 2.097 ( 13.149 10.517 6.180) 17.935 2.245 ( 14.406 9.668 -8.222) 19.199 2.245 ( 14.406 9.668 8.222) 19.199 2.717 ( -8.097 -5.047 -4.320) 10.474 2.717 ( -8.097 -5.047 4.320) 10.474 2.830 ( -5.697 -6.980 -2.816) 9.440 2.830 ( -5.697 -6.980 2.816) 9.440 2.950 ( -8.604 -11.120 -3.947) 14.603 2.950 ( -8.604 -11.120 3.947) 14.603 3.093 ( -3.281 -4.056 -3.145) 6.091 3.093 ( -3.281 -4.056 3.145) 6.091 3.230 ( 4.155 0.462 -1.209) 4.352 3.230 ( 4.155 0.462 1.209) 4.352 3.532 ( -4.433 -5.463 -3.156) 7.711 3.532 ( -4.433 -5.463 3.156) 7.711 3.628 ( -5.234 -6.446 -2.828) 8.772 3.628 ( -5.234 -6.446 2.828) 8.772 3.910 ( 10.323 11.366 -0.613) 15.366 3.910 ( 10.323 11.366 0.613) 15.366 4.284 ( -0.192 4.535 -4.982) 6.740 4.284 ( -0.192 4.535 4.982) 6.740 4.384 ( 2.597 2.675 -5.888) 6.969 4.384 ( 2.597 2.675 5.888) 6.969 4.670 ( 13.750 16.116 -4.708) 21.701 4.670 ( 13.750 16.116 4.708) 21.701 5.487 ( -10.702 -2.097 -6.322) 12.605 5.487 ( -10.702 -2.097 6.322) 12.605 5.605 ( -1.946 0.461 -4.901) 5.294 5.605 ( -1.946 0.461 4.901) 5.294 5.824 ( -1.097 -3.835 -8.548) 9.433 5.824 ( -1.097 -3.835 8.548) 9.433 6.021 ( -5.778 -0.771 -2.475) 6.333 6.021 ( -5.778 -0.771 2.475) 6.333 6.434 ( 5.579 -4.552 -1.252) 7.308 6.434 ( 5.579 -4.552 1.252) 7.308 7.949 ( 6.942 7.334 -2.892) 10.504 7.949 ( 6.942 7.334 2.892) 10.504 7.998 ( 6.806 5.955 -5.499) 10.584 7.998 ( 6.806 5.955 5.499) 10.584 8.366 ( -6.524 1.919 -12.364) 14.111 8.366 ( -6.524 1.919 12.364) 14.111 8.626 ( 4.748 1.218 -8.420) 9.742 8.626 ( 4.748 1.218 8.420) 9.742 9.108 ( -5.413 -7.543 -6.036) 11.073 9.108 ( -5.413 -7.543 6.036) 11.073 9.431 ( -2.904 -7.041 -3.774) 8.500 9.431 ( -2.904 -7.041 3.774) 8.500 9.823 ( -4.497 -1.570 -18.373) 18.980 9.823 ( -4.497 -1.570 18.373) 18.980 9.959 ( -0.755 -3.870 -23.043) 23.378 9.959 ( -0.755 -3.870 23.043) 23.378 10.446 ( -1.024 0.344 -3.597) 3.755 10.446 ( -1.024 0.344 3.597) 3.755 10.596 ( -2.766 -0.234 -9.771) 10.157 10.596 ( -2.766 -0.234 9.771) 10.157 10.861 ( -4.817 0.223 -4.197) 6.393 10.861 ( -4.817 0.223 4.197) 6.393 11.142 ( 1.046 -4.708 -2.770) 5.562 11.142 ( 1.046 -4.708 2.770) 5.562 12.421 ( 1.574 4.012 -6.481) 7.783 12.421 ( 1.574 4.012 6.481) 7.783 12.649 ( -4.182 -3.116 -13.744) 14.700 12.649 ( -4.182 -3.116 13.744) 14.700 12.825 ( 4.585 -1.584 -11.678) 12.646 12.825 ( 4.585 -1.584 11.678) 12.646 13.966 ( 3.479 7.832 -5.799) 10.347 13.966 ( 3.479 7.832 5.799) 10.347 14.178 ( 3.599 0.006 -8.801) 9.508 14.178 ( 3.599 0.006 8.801) 9.508 14.726 ( -2.036 1.792 -1.585) 3.141 14.726 ( -2.036 1.792 1.585) 3.141 14.866 ( -2.406 -4.369 -14.457) 15.293 14.866 ( -2.406 -4.369 14.457) 15.293 15.092 ( -3.353 -3.001 -3.635) 5.784 15.092 ( -3.353 -3.001 3.635) 5.784 15.282 ( -1.146 -3.321 -1.526) 3.830 15.282 ( -1.146 -3.321 1.526) 3.830 16.630 ( 2.105 4.296 -4.211) 6.373 16.630 ( 2.105 4.296 4.211) 6.373 16.852 ( 8.562 4.842 -9.451) 13.641 16.852 ( 8.562 4.842 9.451) 13.641 17.321 ( -7.889 -8.025 -8.806) 14.289 17.321 ( -7.889 -8.025 8.806) 14.289 17.737 ( 1.511 2.623 -1.045) 3.202 17.737 ( 1.511 2.623 1.045) 3.202 17.981 ( -0.919 -2.234 -7.200) 7.594 17.981 ( -0.919 -2.234 7.200) 7.594 18.123 ( -2.246 -0.769 -4.601) 5.178 18.123 ( -2.246 -0.769 4.601) 5.178 ======================= Grid point 208 (33/36) ======================= q-point: ( 0.44 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.387 ( 0.229 -0.397 -6.551) 6.567 2.387 ( 0.229 -0.397 6.551) 6.567 2.491 ( -0.065 0.112 -4.928) 4.930 2.491 ( -0.065 0.112 4.928) 4.930 2.518 ( 1.285 -2.225 -5.736) 6.286 2.518 ( 1.285 -2.225 5.736) 6.286 2.660 ( 0.200 -0.347 -4.944) 4.960 2.660 ( 0.200 -0.347 4.944) 4.960 2.790 ( 1.111 -1.924 -6.160) 6.549 2.790 ( 1.111 -1.924 6.160) 6.549 3.052 ( 1.843 -3.193 -1.143) 3.860 3.052 ( 1.843 -3.193 1.143) 3.860 3.331 ( 0.673 -1.166 -1.435) 1.968 3.331 ( 0.673 -1.166 1.435) 1.968 3.409 ( 1.149 -1.990 -3.901) 4.528 3.409 ( 1.149 -1.990 3.901) 4.528 3.530 ( 1.953 -3.383 -2.409) 4.589 3.530 ( 1.953 -3.383 2.409) 4.589 4.169 ( -2.119 3.670 -12.118) 12.837 4.169 ( -2.119 3.670 12.118) 12.837 4.189 ( -1.859 3.220 -5.997) 7.056 4.189 ( -1.859 3.220 5.997) 7.056 4.420 ( -0.498 0.862 -9.983) 10.032 4.420 ( -0.498 0.862 9.983) 10.032 5.146 ( -3.230 5.594 -7.769) 10.103 5.146 ( -3.230 5.594 7.769) 10.103 5.151 ( -3.737 6.473 -6.432) 9.861 5.151 ( -3.737 6.473 6.432) 9.861 5.609 ( -1.574 2.727 -2.144) 3.809 5.609 ( -1.574 2.727 2.144) 3.809 5.763 ( 1.608 -2.786 -8.395) 8.990 5.763 ( 1.608 -2.786 8.395) 8.990 5.970 ( 0.239 -0.414 -5.001) 5.024 5.970 ( 0.239 -0.414 5.001) 5.024 6.462 ( 3.738 -6.475 -1.141) 7.563 6.462 ( 3.738 -6.475 1.141) 7.563 8.076 ( -0.418 0.723 -5.938) 5.996 8.076 ( -0.418 0.723 5.938) 5.996 8.161 ( -1.524 2.640 -11.327) 11.730 8.161 ( -1.524 2.640 11.327) 11.730 8.220 ( -1.628 2.819 -13.050) 13.449 8.220 ( -1.628 2.819 13.050) 13.449 8.697 ( -1.118 1.937 -2.158) 3.108 8.697 ( -1.118 1.937 2.158) 3.108 9.013 ( 2.178 -3.772 -7.819) 8.951 9.013 ( 2.178 -3.772 7.819) 8.951 9.352 ( 2.929 -5.074 -3.927) 7.053 9.352 ( 2.929 -5.074 3.927) 7.053 9.778 ( -0.578 1.000 -18.744) 18.779 9.778 ( -0.578 1.000 18.744) 18.779 9.931 ( 1.339 -2.319 -23.447) 23.600 9.931 ( 1.339 -2.319 23.447) 23.600 10.444 ( -1.665 2.884 -1.843) 3.806 10.444 ( -1.665 2.884 1.843) 3.806 10.563 ( -0.939 1.627 -8.805) 9.003 10.563 ( -0.939 1.627 8.805) 9.003 10.816 ( -0.671 1.163 -3.476) 3.726 10.816 ( -0.671 1.163 3.476) 3.726 11.128 ( 2.458 -4.258 -3.181) 5.856 11.128 ( 2.458 -4.258 3.181) 5.856 12.464 ( -1.563 2.708 -6.585) 7.289 12.464 ( -1.563 2.708 6.585) 7.289 12.586 ( 0.298 -0.515 -13.787) 13.800 12.586 ( 0.298 -0.515 13.787) 13.800 12.861 ( 2.347 -4.065 -12.281) 13.148 12.861 ( 2.347 -4.065 12.281) 13.148 14.031 ( -1.930 3.344 -4.808) 6.166 14.031 ( -1.930 3.344 4.808) 6.166 14.229 ( 0.030 -0.051 -10.225) 10.225 14.229 ( 0.030 -0.051 10.225) 10.225 14.688 ( 0.706 -1.223 -7.422) 7.555 14.688 ( 0.706 -1.223 7.422) 7.555 14.850 ( -0.786 1.361 -11.659) 11.765 14.850 ( -0.786 1.361 11.659) 11.765 15.031 ( 0.686 -1.189 -2.361) 2.732 15.031 ( 0.686 -1.189 2.361) 2.732 15.254 ( 1.191 -2.063 -1.855) 3.020 15.254 ( 1.191 -2.063 1.855) 3.020 16.670 ( -1.532 2.653 -4.230) 5.223 16.670 ( -1.532 2.653 4.230) 5.223 17.080 ( 1.402 -2.429 -11.089) 11.438 17.080 ( 1.401 -2.430 11.089) 11.438 17.080 ( 0.774 -1.341 -11.460) 11.564 17.080 ( 0.775 -1.340 11.460) 11.564 17.766 ( -0.967 1.675 -1.735) 2.599 17.766 ( -0.967 1.675 1.735) 2.599 17.967 ( 0.525 -0.909 -3.470) 3.625 17.967 ( 0.525 -0.909 3.470) 3.625 18.094 ( -0.140 0.243 -5.611) 5.618 18.094 ( -0.140 0.243 5.611) 5.618 ======================= Grid point 224 (34/36) ======================= q-point: ( 0.22 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.028 ( 7.159 12.400 -12.283) 18.865 2.028 ( 7.159 12.400 12.283) 18.865 2.160 ( 8.753 15.160 -14.981) 23.041 2.160 ( 8.753 15.160 14.981) 23.041 2.760 ( -2.699 -4.675 -3.515) 6.442 2.760 ( -2.699 -4.675 3.515) 6.442 2.853 ( -5.373 -9.306 -2.930) 11.138 2.853 ( -5.373 -9.306 2.930) 11.138 2.951 ( -6.279 -10.876 -3.938) 13.162 2.951 ( -6.279 -10.876 3.938) 13.162 3.122 ( -5.069 -8.780 -4.053) 10.918 3.122 ( -5.069 -8.780 4.053) 10.918 3.182 ( 0.910 1.576 -1.728) 2.509 3.182 ( 0.910 1.576 1.728) 2.509 3.538 ( -2.664 -4.614 -4.732) 7.125 3.538 ( -2.664 -4.614 4.732) 7.125 3.646 ( -5.673 -9.826 -4.332) 12.145 3.646 ( -5.673 -9.826 4.332) 12.145 3.876 ( 8.026 13.901 -1.472) 16.119 3.876 ( 8.026 13.901 1.472) 16.119 4.309 ( 7.294 12.633 -11.008) 18.274 4.309 ( 7.294 12.633 11.008) 18.274 4.374 ( -0.488 -0.845 -17.658) 17.685 4.374 ( -0.488 -0.845 17.658) 17.685 4.639 ( 9.193 15.923 -5.819) 19.286 4.639 ( 9.193 15.923 5.819) 19.286 5.578 ( -0.208 -0.360 -7.491) 7.503 5.578 ( -0.208 -0.360 7.491) 7.503 5.633 ( -1.849 -3.203 -9.279) 9.988 5.633 ( -1.849 -3.203 9.279) 9.988 5.802 ( -1.698 -2.942 -7.385) 8.128 5.802 ( -1.698 -2.942 7.385) 8.128 6.123 ( -2.201 -3.812 -2.903) 5.273 6.123 ( -2.201 -3.812 2.903) 5.273 6.306 ( -1.719 -2.978 -2.198) 4.081 6.306 ( -1.719 -2.978 2.198) 4.081 7.928 ( 4.875 8.443 -2.026) 9.958 7.928 ( 4.875 8.443 2.026) 9.958 7.963 ( 4.971 8.610 -7.637) 12.536 7.963 ( 4.971 8.610 7.637) 12.536 8.509 ( -3.190 -5.524 -21.248) 22.184 8.509 ( -3.190 -5.524 21.248) 22.184 8.517 ( 5.660 9.804 -1.689) 11.446 8.517 ( 5.660 9.804 1.689) 11.446 9.120 ( -5.615 -9.726 -4.319) 12.032 9.120 ( -5.615 -9.726 4.319) 12.032 9.414 ( -4.535 -7.854 -3.677) 9.786 9.414 ( -4.535 -7.854 3.677) 9.786 9.873 ( -2.486 -4.305 -17.499) 18.192 9.873 ( -2.486 -4.305 17.499) 18.192 9.929 ( -2.188 -3.790 -24.153) 24.547 9.929 ( -2.188 -3.790 24.153) 24.547 10.458 ( 0.541 0.937 -5.398) 5.505 10.458 ( 0.541 0.937 5.398) 5.505 10.619 ( -0.783 -1.355 -13.404) 13.495 10.619 ( -0.783 -1.355 13.404) 13.495 10.940 ( -0.736 -1.274 -3.929) 4.195 10.940 ( -0.736 -1.274 3.929) 4.195 11.080 ( -3.317 -5.745 -2.242) 7.003 11.080 ( -3.317 -5.745 2.242) 7.003 12.433 ( 2.659 4.606 -7.524) 9.214 12.433 ( 2.659 4.606 7.524) 9.214 12.683 ( -2.744 -4.752 -11.627) 12.857 12.683 ( -2.744 -4.752 11.627) 12.857 12.753 ( 0.151 0.262 -10.408) 10.412 12.753 ( 0.151 0.262 10.408) 10.412 13.989 ( 6.109 10.581 -10.582) 16.164 13.989 ( 6.109 10.581 10.582) 16.164 14.128 ( 0.189 0.328 -6.910) 6.920 14.128 ( 0.189 0.328 6.910) 6.920 14.782 ( 2.223 3.850 -0.566) 4.481 14.782 ( 2.223 3.850 0.566) 4.481 14.843 ( -5.047 -8.743 -13.583) 16.924 14.843 ( -5.047 -8.742 13.583) 16.924 15.109 ( -2.283 -3.955 -4.532) 6.434 15.109 ( -2.283 -3.955 4.532) 6.434 15.272 ( -2.164 -3.748 -2.011) 4.773 15.272 ( -2.164 -3.748 2.011) 4.773 16.637 ( 3.586 6.211 -6.997) 10.019 16.637 ( 3.586 6.211 6.997) 10.019 16.794 ( 3.216 5.570 -8.800) 10.899 16.794 ( 3.216 5.570 8.800) 10.899 17.349 ( -5.418 -9.385 -8.659) 13.871 17.349 ( -5.418 -9.385 8.659) 13.871 17.738 ( 2.015 3.490 -0.954) 4.141 17.738 ( 2.015 3.490 0.954) 4.141 17.975 ( -1.518 -2.630 -7.882) 8.447 17.975 ( -1.518 -2.630 7.882) 8.447 18.143 ( -1.199 -2.076 -4.275) 4.901 18.143 ( -1.199 -2.076 4.275) 4.901 ======================= Grid point 226 (35/36) ======================= q-point: ( 0.33 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.277 ( 9.339 6.652 -8.762) 14.430 2.277 ( 9.339 6.652 8.762) 14.430 2.433 ( 6.468 7.047 -10.878) 14.486 2.433 ( 6.468 7.047 10.878) 14.486 2.571 ( -7.569 -8.718 -6.366) 13.184 2.571 ( -7.569 -8.718 6.366) 13.184 2.694 ( -2.526 -2.436 -6.970) 7.803 2.694 ( -2.526 -2.436 6.970) 7.803 2.792 ( -4.683 -4.597 -7.234) 9.767 2.792 ( -4.683 -4.597 7.234) 9.767 2.980 ( -0.592 -6.733 -3.297) 7.520 2.980 ( -0.592 -6.733 3.297) 7.520 3.268 ( 4.792 3.011 -3.308) 6.556 3.268 ( 4.792 3.011 3.308) 6.556 3.412 ( -4.110 -5.276 -4.450) 8.033 3.412 ( -4.110 -5.276 4.450) 8.033 3.474 ( -2.101 -7.203 -3.117) 8.124 3.474 ( -2.101 -7.203 3.117) 8.124 4.162 ( 6.940 11.335 -9.805) 16.516 4.162 ( 6.940 11.335 9.805) 16.516 4.327 ( -5.564 1.047 -14.918) 15.956 4.327 ( -5.564 1.047 14.918) 15.956 4.419 ( 1.411 -0.076 -14.129) 14.200 4.419 ( 1.411 -0.076 14.129) 14.200 5.088 ( 13.838 21.401 -7.127) 26.463 5.088 ( 13.838 21.401 7.127) 26.463 5.462 ( -14.193 -0.579 -8.216) 16.410 5.462 ( -14.193 -0.579 8.216) 16.410 5.633 ( 4.403 -0.146 -6.973) 8.248 5.633 ( 4.403 -0.146 6.973) 8.248 5.734 ( -3.320 -2.248 -5.408) 6.732 5.734 ( -3.320 -2.248 5.408) 6.732 5.988 ( -5.025 -3.233 -2.433) 6.451 5.988 ( -5.025 -3.233 2.433) 6.451 6.286 ( 5.047 -8.576 -2.182) 10.187 6.286 ( 5.047 -8.576 2.182) 10.187 8.084 ( 2.870 5.705 -5.751) 8.594 8.084 ( 2.870 5.705 5.751) 8.594 8.142 ( 5.723 7.045 -11.892) 14.960 8.142 ( 5.723 7.045 11.892) 14.960 8.349 ( -8.080 -3.370 -17.067) 19.181 8.349 ( -8.080 -3.370 17.067) 19.181 8.725 ( 4.546 8.230 -2.010) 9.615 8.725 ( 4.546 8.230 2.010) 9.615 8.952 ( -2.364 -6.833 -3.836) 8.185 8.952 ( -2.364 -6.833 3.836) 8.185 9.249 ( -1.652 -10.271 -3.134) 10.865 9.249 ( -1.652 -10.271 3.134) 10.865 9.810 ( -1.938 0.222 -19.983) 20.077 9.810 ( -1.938 0.222 19.983) 20.077 9.881 ( 0.644 -3.287 -23.151) 23.392 9.881 ( 0.644 -3.287 23.151) 23.392 10.510 ( 0.290 5.362 -3.436) 6.375 10.510 ( 0.290 5.362 3.436) 6.375 10.595 ( -0.979 0.037 -14.358) 14.391 10.595 ( -0.979 0.037 14.358) 14.391 10.875 ( -5.091 0.804 -1.899) 5.493 10.875 ( -5.091 0.804 1.899) 5.493 11.010 ( 3.315 -7.571 -3.002) 8.793 11.010 ( 3.315 -7.571 3.002) 8.793 12.518 ( 1.037 5.166 -6.570) 8.422 12.518 ( 1.037 5.166 6.570) 8.422 12.599 ( -3.056 -1.529 -10.485) 11.028 12.599 ( -3.056 -1.529 10.485) 11.028 12.757 ( 2.853 -4.739 -8.748) 10.350 12.757 ( 2.853 -4.739 8.748) 10.350 14.110 ( -1.724 5.611 -8.462) 10.299 14.110 ( -1.724 5.611 8.462) 10.299 14.196 ( 4.606 1.293 -10.442) 11.485 14.196 ( 4.606 1.293 10.442) 11.485 14.688 ( -3.267 -3.874 -14.792) 15.636 14.688 ( -3.267 -3.874 14.792) 15.636 14.863 ( 1.974 2.898 -2.504) 4.308 14.863 ( 1.974 2.898 2.504) 4.308 15.018 ( -2.213 -4.045 -3.243) 5.637 15.018 ( -2.213 -4.045 3.243) 5.637 15.215 ( -0.153 -2.795 -1.586) 3.217 15.215 ( -0.153 -2.795 1.586) 3.217 16.738 ( -0.372 6.121 -7.742) 9.877 16.738 ( -0.372 6.121 7.742) 9.877 16.931 ( 8.024 2.765 -11.253) 14.095 16.931 ( 8.024 2.765 11.253) 14.095 17.135 ( -6.902 -9.343 -12.025) 16.719 17.135 ( -6.902 -9.343 12.025) 16.719 17.804 ( 0.460 3.781 -1.185) 3.989 17.804 ( 0.460 3.781 1.185) 3.989 17.942 ( 0.205 -2.054 -3.715) 4.250 17.942 ( 0.205 -2.054 3.715) 4.250 18.103 ( -1.042 -0.933 -5.741) 5.909 18.103 ( -1.042 -0.933 5.741) 5.909 ======================= Grid point 244 (36/36) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 31 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.353 ( -0.000 -0.000 -6.865) 6.865 2.353 ( -0.000 -0.000 6.865) 6.865 2.474 ( -0.374 -0.648 -8.480) 8.513 2.474 ( 0.374 0.648 -8.480) 8.513 2.474 ( -0.374 -0.648 8.480) 8.513 2.474 ( 0.374 0.648 8.480) 8.513 2.739 ( -1.013 -1.755 -8.385) 8.626 2.739 ( 1.013 1.755 -8.385) 8.626 2.739 ( -1.013 -1.755 8.385) 8.626 2.739 ( 1.013 1.755 8.385) 8.626 2.867 ( -0.000 -0.000 -4.620) 4.620 2.867 ( -0.000 -0.000 4.620) 4.620 3.349 ( 0.000 0.000 -3.292) 3.292 3.349 ( 0.000 0.000 3.292) 3.292 3.351 ( -0.684 -1.185 -5.349) 5.521 3.351 ( 0.684 1.185 -5.349) 5.521 3.351 ( -0.684 -1.185 5.349) 5.521 3.351 ( 0.684 1.185 5.349) 5.521 4.326 ( -1.466 -2.538 -18.102) 18.337 4.326 ( 1.466 2.538 -18.102) 18.337 4.326 ( -1.466 -2.538 18.102) 18.337 4.326 ( 1.466 2.538 18.102) 18.337 4.387 ( -0.000 -0.000 -15.060) 15.060 4.387 ( -0.000 -0.000 15.060) 15.060 5.447 ( -3.423 -5.929 -9.363) 11.599 5.447 ( 3.423 5.929 -9.363) 11.599 5.447 ( -3.423 -5.929 9.363) 11.599 5.447 ( 3.423 5.929 9.363) 11.599 5.491 ( -0.000 -0.000 -10.723) 10.723 5.491 ( -0.000 -0.000 10.723) 10.723 5.849 ( -4.695 -8.132 -3.334) 9.964 5.849 ( -4.695 -8.132 3.334) 9.964 5.849 ( 4.695 8.132 -3.334) 9.964 5.849 ( 4.695 8.132 3.334) 9.964 6.180 ( -0.000 -0.000 -4.100) 4.100 6.180 ( -0.000 -0.000 4.100) 4.100 8.189 ( -1.784 -3.090 -9.852) 10.478 8.189 ( 1.784 3.090 -9.852) 10.478 8.189 ( -1.784 -3.090 9.852) 10.478 8.189 ( 1.784 3.090 9.852) 10.478 8.301 ( 0.000 0.000 -20.794) 20.794 8.301 ( 0.000 0.000 20.794) 20.794 8.871 ( -0.211 -0.365 -2.093) 2.135 8.871 ( 0.211 0.365 -2.093) 2.135 8.871 ( -0.211 -0.365 2.093) 2.135 8.871 ( 0.211 0.365 2.093) 2.135 9.085 ( 0.000 0.000 -2.847) 2.847 9.085 ( -0.000 -0.000 2.847) 2.847 9.830 ( -0.862 -1.494 -22.043) 22.111 9.830 ( 0.862 1.494 -22.043) 22.111 9.830 ( -0.862 -1.494 22.043) 22.111 9.830 ( 0.862 1.494 22.043) 22.111 10.596 ( -0.000 -0.000 -16.039) 16.039 10.596 ( -0.000 -0.000 16.039) 16.039 10.596 ( -0.000 -0.000 -3.542) 3.542 10.596 ( -0.000 -0.000 3.542) 3.542 10.893 ( -0.993 -1.719 -2.796) 3.429 10.893 ( 0.993 1.719 -2.796) 3.429 10.893 ( -0.993 -1.719 2.796) 3.429 10.893 ( 0.993 1.719 2.796) 3.429 12.569 ( -0.000 -0.000 -13.168) 13.168 12.569 ( -0.000 -0.000 13.168) 13.168 12.646 ( -2.807 -4.862 -6.655) 8.706 12.646 ( 2.807 4.862 -6.655) 8.706 12.646 ( -2.807 -4.862 6.655) 8.706 12.646 ( 2.807 4.862 6.655) 8.706 14.192 ( -1.101 -1.908 -10.408) 10.638 14.192 ( 1.101 1.908 -10.408) 10.638 14.192 ( -1.101 -1.908 10.408) 10.638 14.192 ( 1.101 1.908 10.408) 10.638 14.643 ( -0.000 -0.000 -18.878) 18.878 14.643 ( -0.000 -0.000 18.878) 18.878 14.934 ( -1.950 -3.377 -2.353) 4.554 14.934 ( -1.950 -3.377 2.353) 4.554 14.934 ( 1.950 3.377 -2.353) 4.554 14.934 ( 1.950 3.377 2.353) 4.554 15.184 ( -0.000 -0.000 -1.796) 1.796 15.184 ( -0.000 -0.000 1.796) 1.796 16.837 ( -0.000 -0.000 -9.213) 9.213 16.837 ( -0.000 -0.000 9.213) 9.213 16.981 ( -1.983 -3.434 -12.479) 13.094 16.981 ( 1.983 3.434 -12.479) 13.094 16.981 ( -1.983 -3.434 12.479) 13.094 16.981 ( 1.983 3.434 12.479) 13.094 17.883 ( -1.809 -3.133 -1.954) 4.112 17.883 ( -1.809 -3.133 1.954) 4.112 17.883 ( 1.809 3.133 -1.954) 4.112 17.883 ( 1.809 3.133 1.954) 4.112 18.093 ( -0.000 -0.000 -6.341) 6.341 18.093 ( -0.000 -0.000 6.341) 6.341 =================== 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 3/29160 10.0 18261.615 18261.615 14712.692 -0.000 -0.000 0.000 3/29160 20.0 2332.525 2332.525 2188.576 -0.000 -0.000 0.000 3/29160 30.0 666.937 666.937 657.434 0.000 -0.000 0.000 3/29160 40.0 310.302 310.302 309.762 0.000 -0.000 0.000 3/29160 50.0 183.236 183.236 184.063 0.000 -0.000 0.000 3/29160 60.0 123.432 123.432 124.467 0.000 -0.000 0.000 3/29160 70.0 90.217 90.217 91.167 0.000 -0.000 0.000 3/29160 80.0 69.700 69.700 70.495 0.000 -0.000 0.000 3/29160 90.0 56.056 56.056 56.698 0.000 -0.000 0.000 3/29160 100.0 46.476 46.476 46.986 0.000 -0.000 0.000 3/29160 110.0 39.461 39.461 39.865 0.000 -0.000 0.000 3/29160 120.0 34.150 34.150 34.469 0.000 -0.000 0.000 3/29160 130.0 30.018 30.018 30.272 0.000 -0.000 0.000 3/29160 140.0 26.729 26.729 26.932 0.000 -0.000 0.000 3/29160 150.0 24.060 24.060 24.224 0.000 -0.000 0.000 3/29160 160.0 21.859 21.859 21.991 0.000 -0.000 0.000 3/29160 170.0 20.017 20.017 20.125 0.000 -0.000 0.000 3/29160 180.0 18.455 18.455 18.545 0.000 -0.000 0.000 3/29160 190.0 17.117 17.117 17.193 0.000 -0.000 0.000 3/29160 200.0 15.960 15.960 16.024 0.000 -0.000 0.000 3/29160 210.0 14.949 14.949 15.004 0.000 -0.000 0.000 3/29160 220.0 14.059 14.059 14.107 0.000 -0.000 0.000 3/29160 230.0 13.270 13.270 13.312 0.000 -0.000 0.000 3/29160 240.0 12.567 12.567 12.604 0.000 -0.000 0.000 3/29160 250.0 11.935 11.935 11.969 0.000 -0.000 0.000 3/29160 260.0 11.365 11.365 11.396 0.000 -0.000 0.000 3/29160 270.0 10.849 10.849 10.877 0.000 -0.000 0.000 3/29160 280.0 10.378 10.378 10.404 0.000 -0.000 0.000 3/29160 290.0 9.948 9.948 9.972 0.000 -0.000 0.000 3/29160 300.0 9.553 9.553 9.576 0.000 -0.000 0.000 3/29160 310.0 9.189 9.189 9.210 0.000 -0.000 0.000 3/29160 320.0 8.852 8.852 8.873 0.000 -0.000 0.000 3/29160 330.0 8.540 8.540 8.560 0.000 -0.000 0.000 3/29160 340.0 8.250 8.250 8.269 0.000 -0.000 0.000 3/29160 350.0 7.979 7.979 7.998 0.000 -0.000 0.000 3/29160 360.0 7.727 7.727 7.745 0.000 -0.000 0.000 3/29160 370.0 7.490 7.490 7.507 0.000 -0.000 0.000 3/29160 380.0 7.268 7.268 7.285 0.000 -0.000 0.000 3/29160 390.0 7.059 7.059 7.075 0.000 -0.000 0.000 3/29160 400.0 6.862 6.862 6.878 0.000 -0.000 0.000 3/29160 410.0 6.676 6.676 6.692 0.000 -0.000 0.000 3/29160 420.0 6.500 6.500 6.515 0.000 -0.000 0.000 3/29160 430.0 6.333 6.333 6.349 0.000 -0.000 0.000 3/29160 440.0 6.175 6.175 6.190 0.000 -0.000 0.000 3/29160 450.0 6.025 6.025 6.040 0.000 -0.000 0.000 3/29160 460.0 5.882 5.882 5.897 0.000 -0.000 0.000 3/29160 470.0 5.746 5.746 5.761 0.000 -0.000 0.000 3/29160 480.0 5.617 5.617 5.631 0.000 -0.000 0.000 3/29160 490.0 5.493 5.493 5.507 0.000 -0.000 0.000 3/29160 500.0 5.374 5.374 5.388 0.000 -0.000 0.000 3/29160 510.0 5.261 5.261 5.275 0.000 -0.000 0.000 3/29160 520.0 5.153 5.153 5.166 0.000 -0.000 0.000 3/29160 530.0 5.049 5.049 5.062 0.000 -0.000 0.000 3/29160 540.0 4.949 4.949 4.962 0.000 -0.000 0.000 3/29160 550.0 4.853 4.853 4.866 0.000 -0.000 0.000 3/29160 560.0 4.761 4.761 4.774 0.000 -0.000 0.000 3/29160 570.0 4.673 4.673 4.685 0.000 -0.000 0.000 3/29160 580.0 4.587 4.587 4.600 0.000 -0.000 0.000 3/29160 590.0 4.505 4.505 4.518 0.000 -0.000 0.000 3/29160 600.0 4.426 4.426 4.438 0.000 -0.000 0.000 3/29160 610.0 4.350 4.350 4.362 0.000 -0.000 0.000 3/29160 620.0 4.276 4.276 4.288 0.000 -0.000 0.000 3/29160 630.0 4.205 4.205 4.216 0.000 -0.000 0.000 3/29160 640.0 4.136 4.136 4.147 0.000 -0.000 0.000 3/29160 650.0 4.069 4.069 4.081 0.000 -0.000 0.000 3/29160 660.0 4.005 4.005 4.016 0.000 -0.000 0.000 3/29160 670.0 3.942 3.942 3.953 0.000 -0.000 0.000 3/29160 680.0 3.882 3.882 3.893 0.000 -0.000 0.000 3/29160 690.0 3.823 3.823 3.834 0.000 -0.000 0.000 3/29160 700.0 3.766 3.766 3.777 0.000 -0.000 0.000 3/29160 710.0 3.711 3.711 3.722 0.000 -0.000 0.000 3/29160 720.0 3.658 3.658 3.668 0.000 -0.000 0.000 3/29160 730.0 3.606 3.606 3.616 0.000 -0.000 0.000 3/29160 740.0 3.555 3.555 3.566 0.000 -0.000 0.000 3/29160 750.0 3.506 3.506 3.516 0.000 -0.000 0.000 3/29160 760.0 3.458 3.458 3.469 0.000 -0.000 0.000 3/29160 770.0 3.412 3.412 3.422 0.000 -0.000 0.000 3/29160 780.0 3.367 3.367 3.377 0.000 -0.000 0.000 3/29160 790.0 3.323 3.323 3.333 0.000 -0.000 0.000 3/29160 800.0 3.280 3.280 3.290 0.000 -0.000 0.000 3/29160 810.0 3.238 3.238 3.248 0.000 -0.000 0.000 3/29160 820.0 3.198 3.198 3.207 0.000 -0.000 0.000 3/29160 830.0 3.158 3.158 3.167 0.000 -0.000 0.000 3/29160 840.0 3.119 3.119 3.129 0.000 -0.000 0.000 3/29160 850.0 3.082 3.082 3.091 0.000 -0.000 0.000 3/29160 860.0 3.045 3.045 3.054 0.000 -0.000 0.000 3/29160 870.0 3.009 3.009 3.018 0.000 -0.000 0.000 3/29160 880.0 2.974 2.974 2.983 0.000 -0.000 0.000 3/29160 890.0 2.939 2.939 2.948 0.000 -0.000 0.000 3/29160 900.0 2.906 2.906 2.915 0.000 -0.000 0.000 3/29160 910.0 2.873 2.873 2.882 0.000 -0.000 0.000 3/29160 920.0 2.841 2.841 2.850 0.000 -0.000 0.000 3/29160 930.0 2.810 2.810 2.819 0.000 -0.000 0.000 3/29160 940.0 2.779 2.779 2.788 0.000 -0.000 0.000 3/29160 950.0 2.750 2.750 2.758 0.000 -0.000 0.000 3/29160 960.0 2.720 2.720 2.729 0.000 -0.000 0.000 3/29160 970.0 2.692 2.692 2.700 0.000 -0.000 0.000 3/29160 980.0 2.664 2.664 2.672 0.000 -0.000 0.000 3/29160 990.0 2.636 2.636 2.644 0.000 -0.000 0.000 3/29160 1000.0 2.609 2.609 2.617 0.000 -0.000 0.000 3/29160 Thermal conductivity related properties were written into "kappa-m994.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 00:56:19]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|