----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 23:49:04]------------------------- 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: [3 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.186121912639884 0.000000000000000 0.000000000000000 b 0.000000000000000 7.785050030000000 0.000000000000000 c -7.185402691398507 0.000000000000000 18.321074299567357 Atomic positions (fractional): *1 Sr 0.17950001003537 0.75008965898186 0.17961245857415 87.620 2 Sr 0.82049998996463 0.25008965898186 0.32038754142585 87.620 3 Sr 0.17950001003537 0.74991034101814 0.67961245857415 87.620 4 Sr 0.82049998996463 0.24991034101814 0.82038754142585 87.620 *5 Ca 0.43581991665940 0.75001207467199 0.43579795778823 40.078 6 Ca 0.43581991665940 0.74998792532801 0.93579795778824 40.078 7 Ca 0.56418008334060 0.25001207467199 0.06420204221176 40.078 8 Ca 0.56418008334060 0.24998792532801 0.56420204221176 40.078 *9 I 0.43894889747293 0.09922810832948 0.68664963990575 126.904 *10 I 0.30631802771245 0.57391888762262 0.55292068616450 126.904 11 I 0.69368197228755 0.07391888762262 0.94707931383550 126.904 *12 I 0.20044637223573 0.07385974355490 0.44711615137048 126.904 13 I 0.56105110252707 0.59922810832948 0.81335036009425 126.904 *14 I 0.93456416944695 0.09965163802353 0.18660175114096 126.904 15 I 0.06543583055304 0.59965163802353 0.31339824885904 126.904 16 I 0.79955362776427 0.57385974355490 0.05288384862952 126.904 17 I 0.20044637223573 0.42614025644510 0.94711615137048 126.904 18 I 0.93456416944695 0.40034836197647 0.68660175114096 126.904 19 I 0.06543583055304 0.90034836197647 0.81339824885904 126.904 20 I 0.43894889747293 0.40077189167052 0.18664963990575 126.904 21 I 0.79955362776427 0.92614025644510 0.55288384862952 126.904 22 I 0.30631802771245 0.92608111237738 0.05292068616451 126.904 23 I 0.69368197228755 0.42608111237738 0.44707931383550 126.904 24 I 0.56105110252707 0.90077189167052 0.31335036009425 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.186121912639884 0.000000000000000 0.000000000000000 b 0.000000000000000 7.785050030000000 0.000000000000000 c -7.185402691398507 0.000000000000000 18.321074299567357 Atomic positions (fractional): *1 Sr 0.17950001003537 0.75008965898186 0.17961245857415 87.620 > 1 2 Sr 0.82049998996463 0.25008965898186 0.32038754142585 87.620 > 2 3 Sr 0.17950001003537 0.74991034101814 0.67961245857415 87.620 > 3 4 Sr 0.82049998996463 0.24991034101814 0.82038754142585 87.620 > 4 *5 Ca 0.43581991665940 0.75001207467199 0.43579795778823 40.078 > 5 6 Ca 0.43581991665940 0.74998792532801 0.93579795778824 40.078 > 6 7 Ca 0.56418008334060 0.25001207467199 0.06420204221176 40.078 > 7 8 Ca 0.56418008334060 0.24998792532801 0.56420204221176 40.078 > 8 *9 I 0.43894889747293 0.09922810832948 0.68664963990575 126.904 > 9 *10 I 0.30631802771245 0.57391888762262 0.55292068616450 126.904 > 10 11 I 0.69368197228755 0.07391888762262 0.94707931383550 126.904 > 11 *12 I 0.20044637223573 0.07385974355490 0.44711615137048 126.904 > 12 13 I 0.56105110252707 0.59922810832948 0.81335036009425 126.904 > 13 *14 I 0.93456416944695 0.09965163802353 0.18660175114096 126.904 > 14 15 I 0.06543583055304 0.59965163802353 0.31339824885904 126.904 > 15 16 I 0.79955362776427 0.57385974355490 0.05288384862952 126.904 > 16 17 I 0.20044637223573 0.42614025644510 0.94711615137048 126.904 > 17 18 I 0.93456416944695 0.40034836197647 0.68660175114096 126.904 > 18 19 I 0.06543583055304 0.90034836197647 0.81339824885904 126.904 > 19 20 I 0.43894889747293 0.40077189167052 0.18664963990575 126.904 > 20 21 I 0.79955362776427 0.92614025644510 0.55288384862952 126.904 > 21 22 I 0.30631802771245 0.92608111237738 0.05292068616451 126.904 > 22 23 I 0.69368197228755 0.42608111237738 0.44707931383550 126.904 > 23 24 I 0.56105110252707 0.90077189167052 0.31335036009425 126.904 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 21.558365737919651 0.000000000000000 0.000000000000000 b 0.000000000000000 15.570100060000000 0.000000000000000 c -7.185402691398507 0.000000000000000 18.321074299567357 Atomic positions (fractional): *1 Sr 0.05983333667846 0.37504482949093 0.17961245857415 87.620 > 1 2 Sr 0.39316667001179 0.37504482949093 0.17961245857415 87.620 > 1 3 Sr 0.72650000334512 0.37504482949093 0.17961245857415 87.620 > 1 4 Sr 0.05983333667846 0.87504482949093 0.17961245857415 87.620 > 1 5 Sr 0.39316667001179 0.87504482949093 0.17961245857415 87.620 > 1 6 Sr 0.72650000334512 0.87504482949093 0.17961245857415 87.620 > 1 7 Sr 0.27349999665488 0.12504482949093 0.32038754142585 87.620 > 2 8 Sr 0.60683332998821 0.12504482949093 0.32038754142585 87.620 > 2 9 Sr 0.94016666332154 0.12504482949093 0.32038754142585 87.620 > 2 10 Sr 0.27349999665488 0.62504482949093 0.32038754142585 87.620 > 2 11 Sr 0.60683332998821 0.62504482949093 0.32038754142585 87.620 > 2 12 Sr 0.94016666332154 0.62504482949093 0.32038754142585 87.620 > 2 13 Sr 0.05983333667846 0.37495517050907 0.67961245857415 87.620 > 3 14 Sr 0.39316667001179 0.37495517050907 0.67961245857415 87.620 > 3 15 Sr 0.72650000334512 0.37495517050907 0.67961245857415 87.620 > 3 16 Sr 0.05983333667846 0.87495517050907 0.67961245857415 87.620 > 3 17 Sr 0.39316667001179 0.87495517050907 0.67961245857415 87.620 > 3 18 Sr 0.72650000334512 0.87495517050907 0.67961245857415 87.620 > 3 19 Sr 0.27349999665488 0.12495517050907 0.82038754142585 87.620 > 4 20 Sr 0.60683332998821 0.12495517050907 0.82038754142585 87.620 > 4 21 Sr 0.94016666332154 0.12495517050907 0.82038754142585 87.620 > 4 22 Sr 0.27349999665488 0.62495517050907 0.82038754142585 87.620 > 4 23 Sr 0.60683332998821 0.62495517050907 0.82038754142585 87.620 > 4 24 Sr 0.94016666332154 0.62495517050907 0.82038754142585 87.620 > 4 *25 Ca 0.14527330555313 0.37500603733600 0.43579795778823 40.078 > 5 26 Ca 0.47860663888647 0.37500603733600 0.43579795778823 40.078 > 5 27 Ca 0.81193997221980 0.37500603733600 0.43579795778823 40.078 > 5 28 Ca 0.14527330555313 0.87500603733600 0.43579795778823 40.078 > 5 29 Ca 0.47860663888647 0.87500603733600 0.43579795778823 40.078 > 5 30 Ca 0.81193997221980 0.87500603733600 0.43579795778823 40.078 > 5 31 Ca 0.14527330555313 0.37499396266400 0.93579795778824 40.078 > 6 32 Ca 0.47860663888647 0.37499396266400 0.93579795778824 40.078 > 6 33 Ca 0.81193997221980 0.37499396266400 0.93579795778824 40.078 > 6 34 Ca 0.14527330555313 0.87499396266400 0.93579795778824 40.078 > 6 35 Ca 0.47860663888647 0.87499396266400 0.93579795778824 40.078 > 6 36 Ca 0.81193997221980 0.87499396266400 0.93579795778824 40.078 > 6 37 Ca 0.18806002778020 0.12500603733600 0.06420204221176 40.078 > 7 38 Ca 0.52139336111353 0.12500603733600 0.06420204221176 40.078 > 7 39 Ca 0.85472669444687 0.12500603733600 0.06420204221176 40.078 > 7 40 Ca 0.18806002778020 0.62500603733600 0.06420204221176 40.078 > 7 41 Ca 0.52139336111353 0.62500603733600 0.06420204221176 40.078 > 7 42 Ca 0.85472669444687 0.62500603733600 0.06420204221176 40.078 > 7 43 Ca 0.18806002778020 0.12499396266400 0.56420204221176 40.078 > 8 44 Ca 0.52139336111353 0.12499396266400 0.56420204221176 40.078 > 8 45 Ca 0.85472669444687 0.12499396266400 0.56420204221176 40.078 > 8 46 Ca 0.18806002778020 0.62499396266400 0.56420204221176 40.078 > 8 47 Ca 0.52139336111353 0.62499396266400 0.56420204221176 40.078 > 8 48 Ca 0.85472669444687 0.62499396266400 0.56420204221176 40.078 > 8 *49 I 0.14631629915764 0.04961405416474 0.68664963990575 126.904 > 9 50 I 0.47964963249098 0.04961405416474 0.68664963990575 126.904 > 9 51 I 0.81298296582431 0.04961405416474 0.68664963990575 126.904 > 9 52 I 0.14631629915764 0.54961405416474 0.68664963990575 126.904 > 9 53 I 0.47964963249098 0.54961405416474 0.68664963990575 126.904 > 9 54 I 0.81298296582431 0.54961405416474 0.68664963990575 126.904 > 9 *55 I 0.10210600923748 0.28695944381131 0.55292068616450 126.904 > 10 56 I 0.43543934257082 0.28695944381131 0.55292068616450 126.904 > 10 57 I 0.76877267590415 0.28695944381131 0.55292068616450 126.904 > 10 58 I 0.10210600923748 0.78695944381131 0.55292068616450 126.904 > 10 59 I 0.43543934257082 0.78695944381131 0.55292068616450 126.904 > 10 60 I 0.76877267590415 0.78695944381131 0.55292068616450 126.904 > 10 61 I 0.23122732409585 0.03695944381131 0.94707931383550 126.904 > 11 62 I 0.56456065742918 0.03695944381131 0.94707931383550 126.904 > 11 63 I 0.89789399076252 0.03695944381131 0.94707931383550 126.904 > 11 64 I 0.23122732409585 0.53695944381131 0.94707931383550 126.904 > 11 65 I 0.56456065742918 0.53695944381131 0.94707931383550 126.904 > 11 66 I 0.89789399076252 0.53695944381131 0.94707931383550 126.904 > 11 *67 I 0.06681545741191 0.03692987177745 0.44711615137048 126.904 > 12 68 I 0.40014879074524 0.03692987177745 0.44711615137048 126.904 > 12 69 I 0.73348212407858 0.03692987177745 0.44711615137048 126.904 > 12 70 I 0.06681545741191 0.53692987177745 0.44711615137048 126.904 > 12 71 I 0.40014879074524 0.53692987177745 0.44711615137048 126.904 > 12 72 I 0.73348212407858 0.53692987177745 0.44711615137048 126.904 > 12 73 I 0.18701703417569 0.29961405416474 0.81335036009425 126.904 > 13 74 I 0.52035036750902 0.29961405416474 0.81335036009425 126.904 > 13 75 I 0.85368370084236 0.29961405416474 0.81335036009425 126.904 > 13 76 I 0.18701703417569 0.79961405416474 0.81335036009425 126.904 > 13 77 I 0.52035036750902 0.79961405416474 0.81335036009425 126.904 > 13 78 I 0.85368370084236 0.79961405416474 0.81335036009425 126.904 > 13 *79 I 0.31152138981565 0.04982581901176 0.18660175114096 126.904 > 14 80 I 0.64485472314898 0.04982581901176 0.18660175114096 126.904 > 14 81 I 0.97818805648232 0.04982581901176 0.18660175114096 126.904 > 14 82 I 0.31152138981565 0.54982581901176 0.18660175114096 126.904 > 14 83 I 0.64485472314898 0.54982581901176 0.18660175114096 126.904 > 14 84 I 0.97818805648232 0.54982581901176 0.18660175114096 126.904 > 14 85 I 0.02181194351768 0.29982581901176 0.31339824885904 126.904 > 15 86 I 0.35514527685101 0.29982581901176 0.31339824885904 126.904 > 15 87 I 0.68847861018435 0.29982581901176 0.31339824885904 126.904 > 15 88 I 0.02181194351768 0.79982581901176 0.31339824885904 126.904 > 15 89 I 0.35514527685101 0.79982581901176 0.31339824885904 126.904 > 15 90 I 0.68847861018435 0.79982581901176 0.31339824885904 126.904 > 15 91 I 0.26651787592142 0.28692987177745 0.05288384862952 126.904 > 16 92 I 0.59985120925476 0.28692987177745 0.05288384862952 126.904 > 16 93 I 0.93318454258809 0.28692987177745 0.05288384862952 126.904 > 16 94 I 0.26651787592142 0.78692987177745 0.05288384862952 126.904 > 16 95 I 0.59985120925476 0.78692987177745 0.05288384862952 126.904 > 16 96 I 0.93318454258809 0.78692987177745 0.05288384862952 126.904 > 16 97 I 0.06681545741191 0.21307012822255 0.94711615137048 126.904 > 17 98 I 0.40014879074524 0.21307012822255 0.94711615137048 126.904 > 17 99 I 0.73348212407858 0.21307012822255 0.94711615137048 126.904 > 17 100 I 0.06681545741191 0.71307012822255 0.94711615137048 126.904 > 17 101 I 0.40014879074524 0.71307012822255 0.94711615137048 126.904 > 17 102 I 0.73348212407858 0.71307012822255 0.94711615137048 126.904 > 17 103 I 0.31152138981565 0.20017418098824 0.68660175114096 126.904 > 18 104 I 0.64485472314898 0.20017418098824 0.68660175114096 126.904 > 18 105 I 0.97818805648232 0.20017418098824 0.68660175114096 126.904 > 18 106 I 0.31152138981565 0.70017418098824 0.68660175114096 126.904 > 18 107 I 0.64485472314898 0.70017418098824 0.68660175114096 126.904 > 18 108 I 0.97818805648232 0.70017418098824 0.68660175114096 126.904 > 18 109 I 0.02181194351768 0.45017418098824 0.81339824885904 126.904 > 19 110 I 0.35514527685101 0.45017418098824 0.81339824885904 126.904 > 19 111 I 0.68847861018435 0.45017418098824 0.81339824885904 126.904 > 19 112 I 0.02181194351768 0.95017418098824 0.81339824885904 126.904 > 19 113 I 0.35514527685101 0.95017418098824 0.81339824885904 126.904 > 19 114 I 0.68847861018435 0.95017418098824 0.81339824885904 126.904 > 19 115 I 0.14631629915764 0.20038594583526 0.18664963990575 126.904 > 20 116 I 0.47964963249098 0.20038594583526 0.18664963990575 126.904 > 20 117 I 0.81298296582431 0.20038594583526 0.18664963990575 126.904 > 20 118 I 0.14631629915764 0.70038594583526 0.18664963990575 126.904 > 20 119 I 0.47964963249098 0.70038594583526 0.18664963990575 126.904 > 20 120 I 0.81298296582431 0.70038594583526 0.18664963990575 126.904 > 20 121 I 0.26651787592142 0.46307012822255 0.55288384862952 126.904 > 21 122 I 0.59985120925476 0.46307012822255 0.55288384862952 126.904 > 21 123 I 0.93318454258809 0.46307012822255 0.55288384862952 126.904 > 21 124 I 0.26651787592142 0.96307012822255 0.55288384862952 126.904 > 21 125 I 0.59985120925476 0.96307012822255 0.55288384862952 126.904 > 21 126 I 0.93318454258809 0.96307012822255 0.55288384862952 126.904 > 21 127 I 0.10210600923748 0.46304055618869 0.05292068616451 126.904 > 22 128 I 0.43543934257082 0.46304055618869 0.05292068616451 126.904 > 22 129 I 0.76877267590415 0.46304055618869 0.05292068616451 126.904 > 22 130 I 0.10210600923748 0.96304055618869 0.05292068616451 126.904 > 22 131 I 0.43543934257082 0.96304055618869 0.05292068616451 126.904 > 22 132 I 0.76877267590415 0.96304055618869 0.05292068616451 126.904 > 22 133 I 0.23122732409585 0.21304055618869 0.44707931383550 126.904 > 23 134 I 0.56456065742918 0.21304055618869 0.44707931383550 126.904 > 23 135 I 0.89789399076252 0.21304055618869 0.44707931383550 126.904 > 23 136 I 0.23122732409585 0.71304055618869 0.44707931383550 126.904 > 23 137 I 0.56456065742918 0.71304055618869 0.44707931383550 126.904 > 23 138 I 0.89789399076252 0.71304055618869 0.44707931383550 126.904 > 23 139 I 0.18701703417569 0.45038594583526 0.31335036009425 126.904 > 24 140 I 0.52035036750902 0.45038594583526 0.31335036009425 126.904 > 24 141 I 0.85368370084236 0.45038594583526 0.31335036009425 126.904 > 24 142 I 0.18701703417569 0.95038594583526 0.31335036009425 126.904 > 24 143 I 0.52035036750902 0.95038594583526 0.31335036009425 126.904 > 24 144 I 0.85368370084236 0.95038594583526 0.31335036009425 126.904 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7461989 0.0000000 -0.0035962 0.0000000 3.7796107 0.0000000 -0.0036158 0.0000000 3.7979785 -------------------------- Born effective charges -------------------------- 1 Sr 2.4842339 -0.1548242 -0.0018750 -0.0392587 2.5156764 0.0010896 0.0003369 0.0023975 2.6562591 2 Sr 2.4842339 0.1548242 -0.0018750 0.0392587 2.5156764 -0.0010896 0.0003369 -0.0023975 2.6562591 3 Sr 2.4842339 0.1548242 -0.0018750 0.0392587 2.5156764 -0.0010896 0.0003369 -0.0023975 2.6562591 4 Sr 2.4842339 -0.1548242 -0.0018750 -0.0392587 2.5156764 0.0010896 0.0003369 0.0023975 2.6562591 5 Ca 2.1369148 0.0007463 -0.0017980 0.0127986 2.4343340 -0.0005933 -0.0015364 -0.0012266 2.4076714 6 Ca 2.1369148 -0.0007463 -0.0017980 -0.0127986 2.4343340 0.0005933 -0.0015364 0.0012266 2.4076714 7 Ca 2.1369148 -0.0007463 -0.0017980 -0.0127986 2.4343340 0.0005933 -0.0015364 0.0012266 2.4076714 8 Ca 2.1369148 0.0007463 -0.0017980 0.0127986 2.4343340 -0.0005933 -0.0015364 -0.0012266 2.4076714 9 I -1.1527781 -0.6364555 -0.0115465 -0.6295189 -1.2152846 -0.0096188 0.0021128 0.0078338 -1.3100947 10 I -1.1586767 0.3353569 0.5722881 0.3232022 -1.2595989 0.0455674 0.5441148 0.0282978 -1.2267688 11 I -1.1586767 -0.3353569 0.5722881 -0.3232022 -1.2595989 -0.0455674 0.5441148 -0.0282978 -1.2267688 12 I -1.1585385 0.3353003 -0.5701459 0.3225951 -1.2617597 -0.0451132 -0.5429562 -0.0286898 -1.2146224 13 I -1.1527781 0.6364555 -0.0115465 0.6295189 -1.2152846 0.0096188 0.0021128 -0.0078338 -1.3100947 14 I -1.1511555 0.6360908 0.0130772 0.6265511 -1.2133673 -0.0095262 -0.0020718 0.0067891 -1.3124446 15 I -1.1511555 -0.6360908 0.0130772 -0.6265511 -1.2133673 0.0095262 -0.0020718 -0.0067891 -1.3124446 16 I -1.1585385 -0.3353003 -0.5701459 -0.3225951 -1.2617597 0.0451132 -0.5429562 0.0286898 -1.2146224 17 I -1.1585385 -0.3353003 -0.5701459 -0.3225951 -1.2617597 0.0451132 -0.5429562 0.0286898 -1.2146224 18 I -1.1511555 -0.6360908 0.0130772 -0.6265511 -1.2133673 0.0095262 -0.0020718 -0.0067891 -1.3124446 19 I -1.1511555 0.6360908 0.0130772 0.6265511 -1.2133673 -0.0095262 -0.0020718 0.0067891 -1.3124446 20 I -1.1527781 0.6364555 -0.0115465 0.6295189 -1.2152846 0.0096188 0.0021128 -0.0078338 -1.3100947 21 I -1.1585385 0.3353003 -0.5701459 0.3225951 -1.2617597 -0.0451132 -0.5429562 -0.0286898 -1.2146224 22 I -1.1586767 -0.3353569 0.5722881 -0.3232022 -1.2595989 -0.0455674 0.5441148 -0.0282978 -1.2267688 23 I -1.1586767 0.3353569 0.5722881 0.3232022 -1.2595989 0.0455674 0.5441148 0.0282978 -1.2267688 24 I -1.1527781 -0.6364555 -0.0115465 -0.6295189 -1.2152846 -0.0096188 0.0021128 0.0078338 -1.3100947 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 16056/16056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3978 Number of blocks in projector: 3978 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 864 Use submatrix version of eigh solver. (1) Block: 500 / 864 (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: 864 / 864 (1) 352 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 864 Use submatrix version of eigh solver. (1) Block: 500 / 864 (2) Block: 250 / 500 (2) 239 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 489 eigenvectors found. (1) Block: 864 / 864 (1) 357 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 7 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 864 Use submatrix version of eigh solver. (1) Block: 500 / 864 (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: 864 / 864 (1) 352 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 462 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 462 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 462 Use standard eigh solver. Tree of FC basis block matrices: - (3978, 3925), data: False |-- (462, 456), data: True |-- (462, 456), data: True |-- (462, 456), data: True |-- (864, 852), data: False |-- (864, 12), data: (864, 24) @ (24, 12) |-- (364, 352), data: True |-- (500, 488), data: False |-- (500, 10), data: (500, 22) @ (22, 10) |-- (250, 240), data: True |-- (250, 238), data: True |-- (864, 853), data: False |-- (864, 7), data: (864, 18) @ (18, 7) |-- (364, 357), data: True |-- (500, 489), data: False |-- (500, 11), data: (500, 22) @ (22, 11) |-- (250, 239), data: True |-- (250, 239), data: True |-- (864, 852), data: False |-- (864, 12), data: (864, 24) @ (24, 12) |-- (364, 352), data: True |-- (500, 488), data: False |-- (500, 10), data: (500, 22) @ (22, 10) |-- (250, 240), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 720 - Time: 1.258 Solver_block: 200 / 720 - Time: 1.194 Solver_block: 300 / 720 - Time: 1.174 Solver_block: 400 / 720 - Time: 1.180 Solver_block: 500 / 720 - Time: 1.182 Solver_block: 600 / 720 - Time: 1.176 Solver_block: 700 / 720 - Time: 1.177 Solver_block: 720 / 720 - Time: 0.368 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 8.923 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 16056/16056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3978 Number of blocks in projector: 3978 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 864 Use submatrix version of eigh solver. (1) Block: 500 / 864 (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: 864 / 864 (1) 352 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 864 Use submatrix version of eigh solver. (1) Block: 500 / 864 (2) Block: 250 / 500 (2) 239 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 489 eigenvectors found. (1) Block: 864 / 864 (1) 357 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 7 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 864 Use submatrix version of eigh solver. (1) Block: 500 / 864 (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: 864 / 864 (1) 352 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 462 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 462 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 462 Use standard eigh solver. Tree of FC basis block matrices: - (3978, 3925), data: False |-- (462, 456), data: True |-- (462, 456), data: True |-- (462, 456), data: True |-- (864, 852), data: False |-- (864, 12), data: (864, 24) @ (24, 12) |-- (364, 352), data: True |-- (500, 488), data: False |-- (500, 10), data: (500, 22) @ (22, 10) |-- (250, 240), data: True |-- (250, 238), data: True |-- (864, 853), data: False |-- (864, 7), data: (864, 18) @ (18, 7) |-- (364, 357), data: True |-- (500, 489), data: False |-- (500, 11), data: (500, 22) @ (22, 11) |-- (250, 239), data: True |-- (250, 239), data: True |-- (864, 852), data: False |-- (864, 12), data: (864, 24) @ (24, 12) |-- (364, 352), 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 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 23:49:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:49:52]------------------------- 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): [3 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.186121912639884 0.000000000000000 0.000000000000000 b 0.000000000000000 7.785050030000000 0.000000000000000 c -7.185402691398507 0.000000000000000 18.321074299567357 Atomic positions (fractional): 1 Sr 0.17950001003537 0.75008965898186 0.17961245857415 87.620 2 Sr 0.82049998996463 0.25008965898186 0.32038754142585 87.620 3 Sr 0.17950001003537 0.74991034101814 0.67961245857415 87.620 4 Sr 0.82049998996463 0.24991034101814 0.82038754142585 87.620 5 Ca 0.43581991665940 0.75001207467199 0.43579795778823 40.078 6 Ca 0.43581991665940 0.74998792532801 0.93579795778824 40.078 7 Ca 0.56418008334060 0.25001207467199 0.06420204221176 40.078 8 Ca 0.56418008334060 0.24998792532801 0.56420204221176 40.078 9 I 0.43894889747293 0.09922810832948 0.68664963990575 126.904 10 I 0.30631802771245 0.57391888762262 0.55292068616450 126.904 11 I 0.69368197228755 0.07391888762262 0.94707931383550 126.904 12 I 0.20044637223573 0.07385974355490 0.44711615137048 126.904 13 I 0.56105110252707 0.59922810832948 0.81335036009425 126.904 14 I 0.93456416944695 0.09965163802353 0.18660175114096 126.904 15 I 0.06543583055304 0.59965163802353 0.31339824885904 126.904 16 I 0.79955362776427 0.57385974355490 0.05288384862952 126.904 17 I 0.20044637223573 0.42614025644510 0.94711615137048 126.904 18 I 0.93456416944695 0.40034836197647 0.68660175114096 126.904 19 I 0.06543583055304 0.90034836197647 0.81339824885904 126.904 20 I 0.43894889747293 0.40077189167052 0.18664963990575 126.904 21 I 0.79955362776427 0.92614025644510 0.55288384862952 126.904 22 I 0.30631802771245 0.92608111237738 0.05292068616451 126.904 23 I 0.69368197228755 0.42608111237738 0.44707931383550 126.904 24 I 0.56105110252707 0.90077189167052 0.31335036009425 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 21.558365737919651 0.000000000000000 0.000000000000000 b 0.000000000000000 15.570100060000000 0.000000000000000 c -7.185402691398507 0.000000000000000 18.321074299567357 Atomic positions (fractional): 1 Sr 0.05983333667846 0.37504482949093 0.17961245857415 87.620 > 1 2 Sr 0.39316667001179 0.37504482949093 0.17961245857415 87.620 > 1 3 Sr 0.72650000334512 0.37504482949093 0.17961245857415 87.620 > 1 4 Sr 0.05983333667846 0.87504482949093 0.17961245857415 87.620 > 1 5 Sr 0.39316667001179 0.87504482949093 0.17961245857415 87.620 > 1 6 Sr 0.72650000334512 0.87504482949093 0.17961245857415 87.620 > 1 7 Sr 0.27349999665488 0.12504482949093 0.32038754142585 87.620 > 7 8 Sr 0.60683332998821 0.12504482949093 0.32038754142585 87.620 > 7 9 Sr 0.94016666332154 0.12504482949093 0.32038754142585 87.620 > 7 10 Sr 0.27349999665488 0.62504482949093 0.32038754142585 87.620 > 7 11 Sr 0.60683332998821 0.62504482949093 0.32038754142585 87.620 > 7 12 Sr 0.94016666332154 0.62504482949093 0.32038754142585 87.620 > 7 13 Sr 0.05983333667846 0.37495517050907 0.67961245857415 87.620 > 13 14 Sr 0.39316667001179 0.37495517050907 0.67961245857415 87.620 > 13 15 Sr 0.72650000334512 0.37495517050907 0.67961245857415 87.620 > 13 16 Sr 0.05983333667846 0.87495517050907 0.67961245857415 87.620 > 13 17 Sr 0.39316667001179 0.87495517050907 0.67961245857415 87.620 > 13 18 Sr 0.72650000334512 0.87495517050907 0.67961245857415 87.620 > 13 19 Sr 0.27349999665488 0.12495517050907 0.82038754142585 87.620 > 19 20 Sr 0.60683332998821 0.12495517050907 0.82038754142585 87.620 > 19 21 Sr 0.94016666332154 0.12495517050907 0.82038754142585 87.620 > 19 22 Sr 0.27349999665488 0.62495517050907 0.82038754142585 87.620 > 19 23 Sr 0.60683332998821 0.62495517050907 0.82038754142585 87.620 > 19 24 Sr 0.94016666332154 0.62495517050907 0.82038754142585 87.620 > 19 25 Ca 0.14527330555313 0.37500603733600 0.43579795778823 40.078 > 25 26 Ca 0.47860663888647 0.37500603733600 0.43579795778823 40.078 > 25 27 Ca 0.81193997221980 0.37500603733600 0.43579795778823 40.078 > 25 28 Ca 0.14527330555313 0.87500603733600 0.43579795778823 40.078 > 25 29 Ca 0.47860663888647 0.87500603733600 0.43579795778823 40.078 > 25 30 Ca 0.81193997221980 0.87500603733600 0.43579795778823 40.078 > 25 31 Ca 0.14527330555313 0.37499396266400 0.93579795778824 40.078 > 31 32 Ca 0.47860663888647 0.37499396266400 0.93579795778824 40.078 > 31 33 Ca 0.81193997221980 0.37499396266400 0.93579795778824 40.078 > 31 34 Ca 0.14527330555313 0.87499396266400 0.93579795778824 40.078 > 31 35 Ca 0.47860663888647 0.87499396266400 0.93579795778824 40.078 > 31 36 Ca 0.81193997221980 0.87499396266400 0.93579795778824 40.078 > 31 37 Ca 0.18806002778020 0.12500603733600 0.06420204221176 40.078 > 37 38 Ca 0.52139336111353 0.12500603733600 0.06420204221176 40.078 > 37 39 Ca 0.85472669444687 0.12500603733600 0.06420204221176 40.078 > 37 40 Ca 0.18806002778020 0.62500603733600 0.06420204221176 40.078 > 37 41 Ca 0.52139336111353 0.62500603733600 0.06420204221176 40.078 > 37 42 Ca 0.85472669444687 0.62500603733600 0.06420204221176 40.078 > 37 43 Ca 0.18806002778020 0.12499396266400 0.56420204221176 40.078 > 43 44 Ca 0.52139336111353 0.12499396266400 0.56420204221176 40.078 > 43 45 Ca 0.85472669444687 0.12499396266400 0.56420204221176 40.078 > 43 46 Ca 0.18806002778020 0.62499396266400 0.56420204221176 40.078 > 43 47 Ca 0.52139336111353 0.62499396266400 0.56420204221176 40.078 > 43 48 Ca 0.85472669444687 0.62499396266400 0.56420204221176 40.078 > 43 49 I 0.14631629915764 0.04961405416474 0.68664963990575 126.904 > 49 50 I 0.47964963249098 0.04961405416474 0.68664963990575 126.904 > 49 51 I 0.81298296582431 0.04961405416474 0.68664963990575 126.904 > 49 52 I 0.14631629915764 0.54961405416474 0.68664963990575 126.904 > 49 53 I 0.47964963249098 0.54961405416474 0.68664963990575 126.904 > 49 54 I 0.81298296582431 0.54961405416474 0.68664963990575 126.904 > 49 55 I 0.10210600923748 0.28695944381131 0.55292068616450 126.904 > 55 56 I 0.43543934257082 0.28695944381131 0.55292068616450 126.904 > 55 57 I 0.76877267590415 0.28695944381131 0.55292068616450 126.904 > 55 58 I 0.10210600923748 0.78695944381131 0.55292068616450 126.904 > 55 59 I 0.43543934257082 0.78695944381131 0.55292068616450 126.904 > 55 60 I 0.76877267590415 0.78695944381131 0.55292068616450 126.904 > 55 61 I 0.23122732409585 0.03695944381131 0.94707931383550 126.904 > 61 62 I 0.56456065742918 0.03695944381131 0.94707931383550 126.904 > 61 63 I 0.89789399076252 0.03695944381131 0.94707931383550 126.904 > 61 64 I 0.23122732409585 0.53695944381131 0.94707931383550 126.904 > 61 65 I 0.56456065742918 0.53695944381131 0.94707931383550 126.904 > 61 66 I 0.89789399076252 0.53695944381131 0.94707931383550 126.904 > 61 67 I 0.06681545741191 0.03692987177745 0.44711615137048 126.904 > 67 68 I 0.40014879074524 0.03692987177745 0.44711615137048 126.904 > 67 69 I 0.73348212407858 0.03692987177745 0.44711615137048 126.904 > 67 70 I 0.06681545741191 0.53692987177745 0.44711615137048 126.904 > 67 71 I 0.40014879074524 0.53692987177745 0.44711615137048 126.904 > 67 72 I 0.73348212407858 0.53692987177745 0.44711615137048 126.904 > 67 73 I 0.18701703417569 0.29961405416474 0.81335036009425 126.904 > 73 74 I 0.52035036750902 0.29961405416474 0.81335036009425 126.904 > 73 75 I 0.85368370084236 0.29961405416474 0.81335036009425 126.904 > 73 76 I 0.18701703417569 0.79961405416474 0.81335036009425 126.904 > 73 77 I 0.52035036750902 0.79961405416474 0.81335036009425 126.904 > 73 78 I 0.85368370084236 0.79961405416474 0.81335036009425 126.904 > 73 79 I 0.31152138981565 0.04982581901176 0.18660175114096 126.904 > 79 80 I 0.64485472314898 0.04982581901176 0.18660175114096 126.904 > 79 81 I 0.97818805648232 0.04982581901176 0.18660175114096 126.904 > 79 82 I 0.31152138981565 0.54982581901176 0.18660175114096 126.904 > 79 83 I 0.64485472314898 0.54982581901176 0.18660175114096 126.904 > 79 84 I 0.97818805648232 0.54982581901176 0.18660175114096 126.904 > 79 85 I 0.02181194351768 0.29982581901176 0.31339824885904 126.904 > 85 86 I 0.35514527685101 0.29982581901176 0.31339824885904 126.904 > 85 87 I 0.68847861018435 0.29982581901176 0.31339824885904 126.904 > 85 88 I 0.02181194351768 0.79982581901176 0.31339824885904 126.904 > 85 89 I 0.35514527685101 0.79982581901176 0.31339824885904 126.904 > 85 90 I 0.68847861018435 0.79982581901176 0.31339824885904 126.904 > 85 91 I 0.26651787592142 0.28692987177745 0.05288384862952 126.904 > 91 92 I 0.59985120925476 0.28692987177745 0.05288384862952 126.904 > 91 93 I 0.93318454258809 0.28692987177745 0.05288384862952 126.904 > 91 94 I 0.26651787592142 0.78692987177745 0.05288384862952 126.904 > 91 95 I 0.59985120925476 0.78692987177745 0.05288384862952 126.904 > 91 96 I 0.93318454258809 0.78692987177745 0.05288384862952 126.904 > 91 97 I 0.06681545741191 0.21307012822255 0.94711615137048 126.904 > 97 98 I 0.40014879074524 0.21307012822255 0.94711615137048 126.904 > 97 99 I 0.73348212407858 0.21307012822255 0.94711615137048 126.904 > 97 100 I 0.06681545741191 0.71307012822255 0.94711615137048 126.904 > 97 101 I 0.40014879074524 0.71307012822255 0.94711615137048 126.904 > 97 102 I 0.73348212407858 0.71307012822255 0.94711615137048 126.904 > 97 103 I 0.31152138981565 0.20017418098824 0.68660175114096 126.904 > 103 104 I 0.64485472314898 0.20017418098824 0.68660175114096 126.904 > 103 105 I 0.97818805648232 0.20017418098824 0.68660175114096 126.904 > 103 106 I 0.31152138981565 0.70017418098824 0.68660175114096 126.904 > 103 107 I 0.64485472314898 0.70017418098824 0.68660175114096 126.904 > 103 108 I 0.97818805648232 0.70017418098824 0.68660175114096 126.904 > 103 109 I 0.02181194351768 0.45017418098824 0.81339824885904 126.904 > 109 110 I 0.35514527685101 0.45017418098824 0.81339824885904 126.904 > 109 111 I 0.68847861018435 0.45017418098824 0.81339824885904 126.904 > 109 112 I 0.02181194351768 0.95017418098824 0.81339824885904 126.904 > 109 113 I 0.35514527685101 0.95017418098824 0.81339824885904 126.904 > 109 114 I 0.68847861018435 0.95017418098824 0.81339824885904 126.904 > 109 115 I 0.14631629915764 0.20038594583526 0.18664963990575 126.904 > 115 116 I 0.47964963249098 0.20038594583526 0.18664963990575 126.904 > 115 117 I 0.81298296582431 0.20038594583526 0.18664963990575 126.904 > 115 118 I 0.14631629915764 0.70038594583526 0.18664963990575 126.904 > 115 119 I 0.47964963249098 0.70038594583526 0.18664963990575 126.904 > 115 120 I 0.81298296582431 0.70038594583526 0.18664963990575 126.904 > 115 121 I 0.26651787592142 0.46307012822255 0.55288384862952 126.904 > 121 122 I 0.59985120925476 0.46307012822255 0.55288384862952 126.904 > 121 123 I 0.93318454258809 0.46307012822255 0.55288384862952 126.904 > 121 124 I 0.26651787592142 0.96307012822255 0.55288384862952 126.904 > 121 125 I 0.59985120925476 0.96307012822255 0.55288384862952 126.904 > 121 126 I 0.93318454258809 0.96307012822255 0.55288384862952 126.904 > 121 127 I 0.10210600923748 0.46304055618869 0.05292068616451 126.904 > 127 128 I 0.43543934257082 0.46304055618869 0.05292068616451 126.904 > 127 129 I 0.76877267590415 0.46304055618869 0.05292068616451 126.904 > 127 130 I 0.10210600923748 0.96304055618869 0.05292068616451 126.904 > 127 131 I 0.43543934257082 0.96304055618869 0.05292068616451 126.904 > 127 132 I 0.76877267590415 0.96304055618869 0.05292068616451 126.904 > 127 133 I 0.23122732409585 0.21304055618869 0.44707931383550 126.904 > 133 134 I 0.56456065742918 0.21304055618869 0.44707931383550 126.904 > 133 135 I 0.89789399076252 0.21304055618869 0.44707931383550 126.904 > 133 136 I 0.23122732409585 0.71304055618869 0.44707931383550 126.904 > 133 137 I 0.56456065742918 0.71304055618869 0.44707931383550 126.904 > 133 138 I 0.89789399076252 0.71304055618869 0.44707931383550 126.904 > 133 139 I 0.18701703417569 0.45038594583526 0.31335036009425 126.904 > 139 140 I 0.52035036750902 0.45038594583526 0.31335036009425 126.904 > 139 141 I 0.85368370084236 0.45038594583526 0.31335036009425 126.904 > 139 142 I 0.18701703417569 0.95038594583526 0.31335036009425 126.904 > 139 143 I 0.52035036750902 0.95038594583526 0.31335036009425 126.904 > 139 144 I 0.85368370084236 0.95038594583526 0.31335036009425 126.904 > 139 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7461989 0.0000000 -0.0035962 0.0000000 3.7796107 0.0000000 -0.0036158 0.0000000 3.7979785 -------------------------- Born effective charges -------------------------- 1 Sr 2.4842339 -0.1548242 -0.0018750 -0.0392587 2.5156764 0.0010896 0.0003369 0.0023975 2.6562591 2 Sr 2.4842339 0.1548242 -0.0018750 0.0392587 2.5156764 -0.0010896 0.0003369 -0.0023975 2.6562591 3 Sr 2.4842339 0.1548242 -0.0018750 0.0392587 2.5156764 -0.0010896 0.0003369 -0.0023975 2.6562591 4 Sr 2.4842339 -0.1548242 -0.0018750 -0.0392587 2.5156764 0.0010896 0.0003369 0.0023975 2.6562591 5 Ca 2.1369148 0.0007463 -0.0017980 0.0127986 2.4343340 -0.0005933 -0.0015364 -0.0012266 2.4076714 6 Ca 2.1369148 -0.0007463 -0.0017980 -0.0127986 2.4343340 0.0005933 -0.0015364 0.0012266 2.4076714 7 Ca 2.1369148 -0.0007463 -0.0017980 -0.0127986 2.4343340 0.0005933 -0.0015364 0.0012266 2.4076714 8 Ca 2.1369148 0.0007463 -0.0017980 0.0127986 2.4343340 -0.0005933 -0.0015364 -0.0012266 2.4076714 9 I -1.1527781 -0.6364555 -0.0115465 -0.6295189 -1.2152846 -0.0096188 0.0021128 0.0078338 -1.3100947 10 I -1.1586767 0.3353569 0.5722881 0.3232022 -1.2595989 0.0455674 0.5441148 0.0282978 -1.2267688 11 I -1.1586767 -0.3353569 0.5722881 -0.3232022 -1.2595989 -0.0455674 0.5441148 -0.0282978 -1.2267688 12 I -1.1585385 0.3353003 -0.5701459 0.3225951 -1.2617597 -0.0451132 -0.5429562 -0.0286898 -1.2146224 13 I -1.1527781 0.6364555 -0.0115465 0.6295189 -1.2152846 0.0096188 0.0021128 -0.0078338 -1.3100947 14 I -1.1511555 0.6360908 0.0130772 0.6265511 -1.2133673 -0.0095262 -0.0020718 0.0067891 -1.3124446 15 I -1.1511555 -0.6360908 0.0130772 -0.6265511 -1.2133673 0.0095262 -0.0020718 -0.0067891 -1.3124446 16 I -1.1585385 -0.3353003 -0.5701459 -0.3225951 -1.2617597 0.0451132 -0.5429562 0.0286898 -1.2146224 17 I -1.1585385 -0.3353003 -0.5701459 -0.3225951 -1.2617597 0.0451132 -0.5429562 0.0286898 -1.2146224 18 I -1.1511555 -0.6360908 0.0130772 -0.6265511 -1.2133673 0.0095262 -0.0020718 -0.0067891 -1.3124446 19 I -1.1511555 0.6360908 0.0130772 0.6265511 -1.2133673 -0.0095262 -0.0020718 0.0067891 -1.3124446 20 I -1.1527781 0.6364555 -0.0115465 0.6295189 -1.2152846 0.0096188 0.0021128 -0.0078338 -1.3100947 21 I -1.1585385 0.3353003 -0.5701459 0.3225951 -1.2617597 -0.0451132 -0.5429562 -0.0286898 -1.2146224 22 I -1.1586767 -0.3353569 0.5722881 -0.3232022 -1.2595989 -0.0455674 0.5441148 -0.0282978 -1.2267688 23 I -1.1586767 0.3353569 0.5722881 0.3232022 -1.2595989 0.0455674 0.5441148 0.0282978 -1.2267688 24 I -1.1527781 -0.6364555 -0.0115465 -0.6295189 -1.2152846 -0.0096188 0.0021128 0.0078338 -1.3100947 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0037 0.0000 0.0093] [ 0.0037 0.0000 -0.0093] 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0037 0.0000 0.0093] [ 0.0037 0.0000 -0.0093] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0037 0.0000 0.0093] [ 0.0037 0.0000 -0.0093] Computing fc3[ 55, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0037 0.0000 0.0093] [ 0.0037 0.0000 -0.0093] Computing fc3[ 67, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0037 0.0000 0.0093] [ 0.0037 0.0000 -0.0093] Computing fc3[ 79, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0037 0.0000 0.0093] [ 0.0037 0.0000 -0.0093] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000001 (yx) 0.00000001 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:50:34]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:50:35]------------------------- 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): [3 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.186121912639884 0.000000000000000 0.000000000000000 b 0.000000000000000 7.785050030000000 0.000000000000000 c -7.185402691398507 0.000000000000000 18.321074299567357 Atomic positions (fractional): 1 Sr 0.17950001003537 0.75008965898186 0.17961245857415 87.620 2 Sr 0.82049998996463 0.25008965898186 0.32038754142585 87.620 3 Sr 0.17950001003537 0.74991034101814 0.67961245857415 87.620 4 Sr 0.82049998996463 0.24991034101814 0.82038754142585 87.620 5 Ca 0.43581991665940 0.75001207467199 0.43579795778823 40.078 6 Ca 0.43581991665940 0.74998792532801 0.93579795778824 40.078 7 Ca 0.56418008334060 0.25001207467199 0.06420204221176 40.078 8 Ca 0.56418008334060 0.24998792532801 0.56420204221176 40.078 9 I 0.43894889747293 0.09922810832948 0.68664963990575 126.904 10 I 0.30631802771245 0.57391888762262 0.55292068616450 126.904 11 I 0.69368197228755 0.07391888762262 0.94707931383550 126.904 12 I 0.20044637223573 0.07385974355490 0.44711615137048 126.904 13 I 0.56105110252707 0.59922810832948 0.81335036009425 126.904 14 I 0.93456416944695 0.09965163802353 0.18660175114096 126.904 15 I 0.06543583055304 0.59965163802353 0.31339824885904 126.904 16 I 0.79955362776427 0.57385974355490 0.05288384862952 126.904 17 I 0.20044637223573 0.42614025644510 0.94711615137048 126.904 18 I 0.93456416944695 0.40034836197647 0.68660175114096 126.904 19 I 0.06543583055304 0.90034836197647 0.81339824885904 126.904 20 I 0.43894889747293 0.40077189167052 0.18664963990575 126.904 21 I 0.79955362776427 0.92614025644510 0.55288384862952 126.904 22 I 0.30631802771245 0.92608111237738 0.05292068616451 126.904 23 I 0.69368197228755 0.42608111237738 0.44707931383550 126.904 24 I 0.56105110252707 0.90077189167052 0.31335036009425 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 21.558365737919651 0.000000000000000 0.000000000000000 b 0.000000000000000 15.570100060000000 0.000000000000000 c -7.185402691398507 0.000000000000000 18.321074299567357 Atomic positions (fractional): 1 Sr 0.05983333667846 0.37504482949093 0.17961245857415 87.620 > 1 2 Sr 0.39316667001179 0.37504482949093 0.17961245857415 87.620 > 1 3 Sr 0.72650000334512 0.37504482949093 0.17961245857415 87.620 > 1 4 Sr 0.05983333667846 0.87504482949093 0.17961245857415 87.620 > 1 5 Sr 0.39316667001179 0.87504482949093 0.17961245857415 87.620 > 1 6 Sr 0.72650000334512 0.87504482949093 0.17961245857415 87.620 > 1 7 Sr 0.27349999665488 0.12504482949093 0.32038754142585 87.620 > 7 8 Sr 0.60683332998821 0.12504482949093 0.32038754142585 87.620 > 7 9 Sr 0.94016666332154 0.12504482949093 0.32038754142585 87.620 > 7 10 Sr 0.27349999665488 0.62504482949093 0.32038754142585 87.620 > 7 11 Sr 0.60683332998821 0.62504482949093 0.32038754142585 87.620 > 7 12 Sr 0.94016666332154 0.62504482949093 0.32038754142585 87.620 > 7 13 Sr 0.05983333667846 0.37495517050907 0.67961245857415 87.620 > 13 14 Sr 0.39316667001179 0.37495517050907 0.67961245857415 87.620 > 13 15 Sr 0.72650000334512 0.37495517050907 0.67961245857415 87.620 > 13 16 Sr 0.05983333667846 0.87495517050907 0.67961245857415 87.620 > 13 17 Sr 0.39316667001179 0.87495517050907 0.67961245857415 87.620 > 13 18 Sr 0.72650000334512 0.87495517050907 0.67961245857415 87.620 > 13 19 Sr 0.27349999665488 0.12495517050907 0.82038754142585 87.620 > 19 20 Sr 0.60683332998821 0.12495517050907 0.82038754142585 87.620 > 19 21 Sr 0.94016666332154 0.12495517050907 0.82038754142585 87.620 > 19 22 Sr 0.27349999665488 0.62495517050907 0.82038754142585 87.620 > 19 23 Sr 0.60683332998821 0.62495517050907 0.82038754142585 87.620 > 19 24 Sr 0.94016666332154 0.62495517050907 0.82038754142585 87.620 > 19 25 Ca 0.14527330555313 0.37500603733600 0.43579795778823 40.078 > 25 26 Ca 0.47860663888647 0.37500603733600 0.43579795778823 40.078 > 25 27 Ca 0.81193997221980 0.37500603733600 0.43579795778823 40.078 > 25 28 Ca 0.14527330555313 0.87500603733600 0.43579795778823 40.078 > 25 29 Ca 0.47860663888647 0.87500603733600 0.43579795778823 40.078 > 25 30 Ca 0.81193997221980 0.87500603733600 0.43579795778823 40.078 > 25 31 Ca 0.14527330555313 0.37499396266400 0.93579795778824 40.078 > 31 32 Ca 0.47860663888647 0.37499396266400 0.93579795778824 40.078 > 31 33 Ca 0.81193997221980 0.37499396266400 0.93579795778824 40.078 > 31 34 Ca 0.14527330555313 0.87499396266400 0.93579795778824 40.078 > 31 35 Ca 0.47860663888647 0.87499396266400 0.93579795778824 40.078 > 31 36 Ca 0.81193997221980 0.87499396266400 0.93579795778824 40.078 > 31 37 Ca 0.18806002778020 0.12500603733600 0.06420204221176 40.078 > 37 38 Ca 0.52139336111353 0.12500603733600 0.06420204221176 40.078 > 37 39 Ca 0.85472669444687 0.12500603733600 0.06420204221176 40.078 > 37 40 Ca 0.18806002778020 0.62500603733600 0.06420204221176 40.078 > 37 41 Ca 0.52139336111353 0.62500603733600 0.06420204221176 40.078 > 37 42 Ca 0.85472669444687 0.62500603733600 0.06420204221176 40.078 > 37 43 Ca 0.18806002778020 0.12499396266400 0.56420204221176 40.078 > 43 44 Ca 0.52139336111353 0.12499396266400 0.56420204221176 40.078 > 43 45 Ca 0.85472669444687 0.12499396266400 0.56420204221176 40.078 > 43 46 Ca 0.18806002778020 0.62499396266400 0.56420204221176 40.078 > 43 47 Ca 0.52139336111353 0.62499396266400 0.56420204221176 40.078 > 43 48 Ca 0.85472669444687 0.62499396266400 0.56420204221176 40.078 > 43 49 I 0.14631629915764 0.04961405416474 0.68664963990575 126.904 > 49 50 I 0.47964963249098 0.04961405416474 0.68664963990575 126.904 > 49 51 I 0.81298296582431 0.04961405416474 0.68664963990575 126.904 > 49 52 I 0.14631629915764 0.54961405416474 0.68664963990575 126.904 > 49 53 I 0.47964963249098 0.54961405416474 0.68664963990575 126.904 > 49 54 I 0.81298296582431 0.54961405416474 0.68664963990575 126.904 > 49 55 I 0.10210600923748 0.28695944381131 0.55292068616450 126.904 > 55 56 I 0.43543934257082 0.28695944381131 0.55292068616450 126.904 > 55 57 I 0.76877267590415 0.28695944381131 0.55292068616450 126.904 > 55 58 I 0.10210600923748 0.78695944381131 0.55292068616450 126.904 > 55 59 I 0.43543934257082 0.78695944381131 0.55292068616450 126.904 > 55 60 I 0.76877267590415 0.78695944381131 0.55292068616450 126.904 > 55 61 I 0.23122732409585 0.03695944381131 0.94707931383550 126.904 > 61 62 I 0.56456065742918 0.03695944381131 0.94707931383550 126.904 > 61 63 I 0.89789399076252 0.03695944381131 0.94707931383550 126.904 > 61 64 I 0.23122732409585 0.53695944381131 0.94707931383550 126.904 > 61 65 I 0.56456065742918 0.53695944381131 0.94707931383550 126.904 > 61 66 I 0.89789399076252 0.53695944381131 0.94707931383550 126.904 > 61 67 I 0.06681545741191 0.03692987177745 0.44711615137048 126.904 > 67 68 I 0.40014879074524 0.03692987177745 0.44711615137048 126.904 > 67 69 I 0.73348212407858 0.03692987177745 0.44711615137048 126.904 > 67 70 I 0.06681545741191 0.53692987177745 0.44711615137048 126.904 > 67 71 I 0.40014879074524 0.53692987177745 0.44711615137048 126.904 > 67 72 I 0.73348212407858 0.53692987177745 0.44711615137048 126.904 > 67 73 I 0.18701703417569 0.29961405416474 0.81335036009425 126.904 > 73 74 I 0.52035036750902 0.29961405416474 0.81335036009425 126.904 > 73 75 I 0.85368370084236 0.29961405416474 0.81335036009425 126.904 > 73 76 I 0.18701703417569 0.79961405416474 0.81335036009425 126.904 > 73 77 I 0.52035036750902 0.79961405416474 0.81335036009425 126.904 > 73 78 I 0.85368370084236 0.79961405416474 0.81335036009425 126.904 > 73 79 I 0.31152138981565 0.04982581901176 0.18660175114096 126.904 > 79 80 I 0.64485472314898 0.04982581901176 0.18660175114096 126.904 > 79 81 I 0.97818805648232 0.04982581901176 0.18660175114096 126.904 > 79 82 I 0.31152138981565 0.54982581901176 0.18660175114096 126.904 > 79 83 I 0.64485472314898 0.54982581901176 0.18660175114096 126.904 > 79 84 I 0.97818805648232 0.54982581901176 0.18660175114096 126.904 > 79 85 I 0.02181194351768 0.29982581901176 0.31339824885904 126.904 > 85 86 I 0.35514527685101 0.29982581901176 0.31339824885904 126.904 > 85 87 I 0.68847861018435 0.29982581901176 0.31339824885904 126.904 > 85 88 I 0.02181194351768 0.79982581901176 0.31339824885904 126.904 > 85 89 I 0.35514527685101 0.79982581901176 0.31339824885904 126.904 > 85 90 I 0.68847861018435 0.79982581901176 0.31339824885904 126.904 > 85 91 I 0.26651787592142 0.28692987177745 0.05288384862952 126.904 > 91 92 I 0.59985120925476 0.28692987177745 0.05288384862952 126.904 > 91 93 I 0.93318454258809 0.28692987177745 0.05288384862952 126.904 > 91 94 I 0.26651787592142 0.78692987177745 0.05288384862952 126.904 > 91 95 I 0.59985120925476 0.78692987177745 0.05288384862952 126.904 > 91 96 I 0.93318454258809 0.78692987177745 0.05288384862952 126.904 > 91 97 I 0.06681545741191 0.21307012822255 0.94711615137048 126.904 > 97 98 I 0.40014879074524 0.21307012822255 0.94711615137048 126.904 > 97 99 I 0.73348212407858 0.21307012822255 0.94711615137048 126.904 > 97 100 I 0.06681545741191 0.71307012822255 0.94711615137048 126.904 > 97 101 I 0.40014879074524 0.71307012822255 0.94711615137048 126.904 > 97 102 I 0.73348212407858 0.71307012822255 0.94711615137048 126.904 > 97 103 I 0.31152138981565 0.20017418098824 0.68660175114096 126.904 > 103 104 I 0.64485472314898 0.20017418098824 0.68660175114096 126.904 > 103 105 I 0.97818805648232 0.20017418098824 0.68660175114096 126.904 > 103 106 I 0.31152138981565 0.70017418098824 0.68660175114096 126.904 > 103 107 I 0.64485472314898 0.70017418098824 0.68660175114096 126.904 > 103 108 I 0.97818805648232 0.70017418098824 0.68660175114096 126.904 > 103 109 I 0.02181194351768 0.45017418098824 0.81339824885904 126.904 > 109 110 I 0.35514527685101 0.45017418098824 0.81339824885904 126.904 > 109 111 I 0.68847861018435 0.45017418098824 0.81339824885904 126.904 > 109 112 I 0.02181194351768 0.95017418098824 0.81339824885904 126.904 > 109 113 I 0.35514527685101 0.95017418098824 0.81339824885904 126.904 > 109 114 I 0.68847861018435 0.95017418098824 0.81339824885904 126.904 > 109 115 I 0.14631629915764 0.20038594583526 0.18664963990575 126.904 > 115 116 I 0.47964963249098 0.20038594583526 0.18664963990575 126.904 > 115 117 I 0.81298296582431 0.20038594583526 0.18664963990575 126.904 > 115 118 I 0.14631629915764 0.70038594583526 0.18664963990575 126.904 > 115 119 I 0.47964963249098 0.70038594583526 0.18664963990575 126.904 > 115 120 I 0.81298296582431 0.70038594583526 0.18664963990575 126.904 > 115 121 I 0.26651787592142 0.46307012822255 0.55288384862952 126.904 > 121 122 I 0.59985120925476 0.46307012822255 0.55288384862952 126.904 > 121 123 I 0.93318454258809 0.46307012822255 0.55288384862952 126.904 > 121 124 I 0.26651787592142 0.96307012822255 0.55288384862952 126.904 > 121 125 I 0.59985120925476 0.96307012822255 0.55288384862952 126.904 > 121 126 I 0.93318454258809 0.96307012822255 0.55288384862952 126.904 > 121 127 I 0.10210600923748 0.46304055618869 0.05292068616451 126.904 > 127 128 I 0.43543934257082 0.46304055618869 0.05292068616451 126.904 > 127 129 I 0.76877267590415 0.46304055618869 0.05292068616451 126.904 > 127 130 I 0.10210600923748 0.96304055618869 0.05292068616451 126.904 > 127 131 I 0.43543934257082 0.96304055618869 0.05292068616451 126.904 > 127 132 I 0.76877267590415 0.96304055618869 0.05292068616451 126.904 > 127 133 I 0.23122732409585 0.21304055618869 0.44707931383550 126.904 > 133 134 I 0.56456065742918 0.21304055618869 0.44707931383550 126.904 > 133 135 I 0.89789399076252 0.21304055618869 0.44707931383550 126.904 > 133 136 I 0.23122732409585 0.71304055618869 0.44707931383550 126.904 > 133 137 I 0.56456065742918 0.71304055618869 0.44707931383550 126.904 > 133 138 I 0.89789399076252 0.71304055618869 0.44707931383550 126.904 > 133 139 I 0.18701703417569 0.45038594583526 0.31335036009425 126.904 > 139 140 I 0.52035036750902 0.45038594583526 0.31335036009425 126.904 > 139 141 I 0.85368370084236 0.45038594583526 0.31335036009425 126.904 > 139 142 I 0.18701703417569 0.95038594583526 0.31335036009425 126.904 > 139 143 I 0.52035036750902 0.95038594583526 0.31335036009425 126.904 > 139 144 I 0.85368370084236 0.95038594583526 0.31335036009425 126.904 > 139 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.7461989 0.0000000 -0.0035962 0.0000000 3.7796107 0.0000000 -0.0036158 0.0000000 3.7979785 -------------------------- Born effective charges -------------------------- 1 Sr 2.4842339 -0.1548242 -0.0018750 -0.0392587 2.5156764 0.0010896 0.0003369 0.0023975 2.6562591 2 Sr 2.4842339 0.1548242 -0.0018750 0.0392587 2.5156764 -0.0010896 0.0003369 -0.0023975 2.6562591 3 Sr 2.4842339 0.1548242 -0.0018750 0.0392587 2.5156764 -0.0010896 0.0003369 -0.0023975 2.6562591 4 Sr 2.4842339 -0.1548242 -0.0018750 -0.0392587 2.5156764 0.0010896 0.0003369 0.0023975 2.6562591 5 Ca 2.1369148 0.0007463 -0.0017980 0.0127986 2.4343340 -0.0005933 -0.0015364 -0.0012266 2.4076714 6 Ca 2.1369148 -0.0007463 -0.0017980 -0.0127986 2.4343340 0.0005933 -0.0015364 0.0012266 2.4076714 7 Ca 2.1369148 -0.0007463 -0.0017980 -0.0127986 2.4343340 0.0005933 -0.0015364 0.0012266 2.4076714 8 Ca 2.1369148 0.0007463 -0.0017980 0.0127986 2.4343340 -0.0005933 -0.0015364 -0.0012266 2.4076714 9 I -1.1527781 -0.6364555 -0.0115465 -0.6295189 -1.2152846 -0.0096188 0.0021128 0.0078338 -1.3100947 10 I -1.1586767 0.3353569 0.5722881 0.3232022 -1.2595989 0.0455674 0.5441148 0.0282978 -1.2267688 11 I -1.1586767 -0.3353569 0.5722881 -0.3232022 -1.2595989 -0.0455674 0.5441148 -0.0282978 -1.2267688 12 I -1.1585385 0.3353003 -0.5701459 0.3225951 -1.2617597 -0.0451132 -0.5429562 -0.0286898 -1.2146224 13 I -1.1527781 0.6364555 -0.0115465 0.6295189 -1.2152846 0.0096188 0.0021128 -0.0078338 -1.3100947 14 I -1.1511555 0.6360908 0.0130772 0.6265511 -1.2133673 -0.0095262 -0.0020718 0.0067891 -1.3124446 15 I -1.1511555 -0.6360908 0.0130772 -0.6265511 -1.2133673 0.0095262 -0.0020718 -0.0067891 -1.3124446 16 I -1.1585385 -0.3353003 -0.5701459 -0.3225951 -1.2617597 0.0451132 -0.5429562 0.0286898 -1.2146224 17 I -1.1585385 -0.3353003 -0.5701459 -0.3225951 -1.2617597 0.0451132 -0.5429562 0.0286898 -1.2146224 18 I -1.1511555 -0.6360908 0.0130772 -0.6265511 -1.2133673 0.0095262 -0.0020718 -0.0067891 -1.3124446 19 I -1.1511555 0.6360908 0.0130772 0.6265511 -1.2133673 -0.0095262 -0.0020718 0.0067891 -1.3124446 20 I -1.1527781 0.6364555 -0.0115465 0.6295189 -1.2152846 0.0096188 0.0021128 -0.0078338 -1.3100947 21 I -1.1585385 0.3353003 -0.5701459 0.3225951 -1.2617597 -0.0451132 -0.5429562 -0.0286898 -1.2146224 22 I -1.1586767 -0.3353569 0.5722881 -0.3232022 -1.2595989 -0.0455674 0.5441148 -0.0282978 -1.2267688 23 I -1.1586767 0.3353569 0.5722881 0.3232022 -1.2595989 0.0455674 0.5441148 0.0282978 -1.2267688 24 I -1.1527781 -0.6364555 -0.0115465 -0.6295189 -1.2152846 -0.0096188 0.0021128 0.0078338 -1.3100947 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 6 3 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.41, Number of G-points: 293, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/44) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.389 ( 0.000 0.000 0.000) 0.000 0.458 ( 0.000 0.000 0.000) 0.000 0.473 ( 0.000 0.000 0.000) 0.000 0.679 ( 0.000 0.000 0.000) 0.000 0.713 ( 0.000 0.000 0.000) 0.000 0.724 ( 0.000 0.000 0.000) 0.000 0.770 ( 0.000 0.000 0.000) 0.000 0.872 ( 0.000 0.000 0.000) 0.000 0.915 ( 0.000 0.000 0.000) 0.000 0.921 ( 0.000 0.000 0.000) 0.000 1.005 ( 0.000 0.000 0.000) 0.000 1.035 ( 0.000 0.000 0.000) 0.000 1.040 ( 0.000 0.000 0.000) 0.000 1.080 ( 0.000 0.000 0.000) 0.000 1.104 ( 0.000 0.000 0.000) 0.000 1.138 ( 0.000 0.000 0.000) 0.000 1.149 ( 0.000 0.000 0.000) 0.000 1.156 ( 0.000 0.000 0.000) 0.000 1.188 ( 0.000 0.000 0.000) 0.000 1.196 ( 0.000 0.000 0.000) 0.000 1.204 ( 0.000 0.000 0.000) 0.000 1.273 ( 0.000 0.000 0.000) 0.000 1.357 ( 0.000 0.000 0.000) 0.000 1.427 ( 0.000 0.000 0.000) 0.000 1.619 ( 0.000 0.000 0.000) 0.000 1.636 ( 0.000 0.000 0.000) 0.000 1.828 ( 0.000 0.000 0.000) 0.000 1.833 ( 0.000 0.000 0.000) 0.000 1.925 ( 0.000 0.000 0.000) 0.000 1.967 ( 0.000 0.000 0.000) 0.000 2.044 ( 0.000 0.000 0.000) 0.000 2.140 ( 0.000 0.000 0.000) 0.000 2.198 ( 0.000 0.000 0.000) 0.000 2.214 ( 0.000 0.000 0.000) 0.000 2.241 ( 0.000 0.000 0.000) 0.000 2.254 ( 0.000 0.000 0.000) 0.000 2.290 ( 0.000 0.000 0.000) 0.000 2.453 ( 0.000 0.000 0.000) 0.000 2.528 ( 0.000 0.000 0.000) 0.000 2.606 ( 0.000 0.000 0.000) 0.000 2.616 ( 0.000 0.000 0.000) 0.000 2.754 ( 0.000 0.000 0.000) 0.000 2.784 ( 0.000 0.000 0.000) 0.000 2.924 ( 0.000 0.000 0.000) 0.000 3.094 ( 0.000 0.000 0.000) 0.000 3.294 ( 0.000 0.000 0.000) 0.000 3.310 ( 0.000 0.000 0.000) 0.000 3.342 ( 0.000 0.000 0.000) 0.000 3.349 ( 0.000 0.000 0.000) 0.000 3.409 ( 0.000 0.000 0.000) 0.000 3.520 ( 0.000 0.000 0.000) 0.000 3.521 ( 0.000 0.000 0.000) 0.000 3.565 ( 0.000 0.000 0.000) 0.000 3.664 ( 0.000 0.000 0.000) 0.000 3.685 ( 0.000 0.000 0.000) 0.000 3.782 ( 0.000 0.000 0.000) 0.000 4.308 ( 0.000 0.000 0.000) 0.000 4.817 ( 0.000 0.000 0.000) 0.000 4.852 ( 0.000 0.000 0.000) 0.000 4.870 ( 0.000 0.000 0.000) 0.000 4.871 ( 0.000 0.000 0.000) 0.000 5.251 ( 0.000 0.000 0.000) 0.000 5.361 ( 0.000 0.000 0.000) 0.000 5.372 ( 0.000 0.000 0.000) 0.000 5.457 ( 0.000 0.000 0.000) 0.000 5.527 ( 0.000 0.000 0.000) 0.000 5.561 ( 0.000 0.000 0.000) 0.000 5.626 ( 0.000 0.000 0.000) 0.000 5.982 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/44) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.231 ( 11.797 0.000 -0.491) 11.807 0.319 ( 14.110 0.000 1.482) 14.187 0.449 ( 6.136 0.000 -2.364) 6.575 0.451 ( 12.317 0.000 3.179) 12.721 0.491 ( 4.354 0.000 -1.119) 4.495 0.565 ( 6.232 0.000 3.000) 6.916 0.633 ( -0.666 0.000 -5.380) 5.421 0.763 ( 0.937 0.000 1.840) 2.065 0.815 ( 5.482 0.000 -1.635) 5.721 0.853 ( -1.673 0.000 1.845) 2.491 0.854 ( -1.298 0.000 0.132) 1.305 0.874 ( -2.286 0.000 -2.380) 3.300 0.883 ( 1.943 0.000 -0.323) 1.969 1.005 ( 0.642 0.000 0.864) 1.077 1.008 ( -5.653 0.000 -2.144) 6.045 1.022 ( -4.740 0.000 -0.261) 4.747 1.031 ( 0.375 0.000 2.852) 2.877 1.095 ( 3.630 0.000 -3.912) 5.337 1.121 ( -1.608 0.000 1.668) 2.317 1.168 ( 4.513 0.000 4.936) 6.688 1.216 ( 2.314 0.000 -2.853) 3.674 1.237 ( 1.937 0.000 -1.156) 2.256 1.249 ( 3.823 0.000 1.198) 4.006 1.253 ( 3.086 0.000 -0.114) 3.088 1.292 ( 4.472 0.000 0.305) 4.483 1.348 ( -0.742 0.000 1.344) 1.535 1.453 ( 1.584 0.000 -2.049) 2.590 1.530 ( -7.263 0.000 5.712) 9.240 1.582 ( 0.452 0.000 -11.982) 11.991 1.752 ( -4.676 0.000 8.371) 9.588 1.886 ( -3.134 0.000 -6.812) 7.498 2.016 ( -2.505 0.000 -1.731) 3.045 2.018 ( 7.899 0.000 4.585) 9.133 2.040 ( 3.151 0.000 1.455) 3.471 2.091 ( -8.846 0.000 -0.743) 8.877 2.125 ( -5.422 0.000 1.726) 5.690 2.148 ( -3.298 0.000 0.554) 3.344 2.242 ( 4.496 0.000 0.296) 4.506 2.266 ( 0.766 0.000 -1.548) 1.727 2.340 ( 3.652 0.000 5.725) 6.790 2.483 ( 2.307 0.000 -2.964) 3.756 2.521 ( 0.527 0.000 -4.343) 4.375 2.600 ( -2.702 0.000 1.045) 2.897 2.601 ( -3.444 0.000 3.309) 4.776 2.689 ( -4.524 0.000 -0.112) 4.526 2.766 ( 0.757 0.000 -2.404) 2.520 2.867 ( -5.797 0.000 0.944) 5.874 2.930 ( -12.248 0.000 -0.542) 12.260 3.372 ( 6.049 0.000 -0.203) 6.053 3.403 ( 3.746 0.000 0.882) 3.848 3.405 ( 5.877 0.000 -0.228) 5.881 3.417 ( 5.553 0.000 0.479) 5.574 3.516 ( -0.415 0.000 0.216) 0.468 3.538 ( 0.121 0.000 -0.887) 0.895 3.548 ( 1.414 0.000 -0.212) 1.430 3.613 ( 6.276 0.000 -11.353) 12.972 3.692 ( 1.570 0.000 0.693) 1.716 3.742 ( -2.808 0.000 -1.121) 3.023 3.927 ( -6.446 0.000 16.947) 18.131 4.218 ( -7.780 0.000 -1.234) 7.878 4.829 ( 0.823 0.000 0.856) 1.188 4.855 ( 0.522 0.000 -0.527) 0.742 4.877 ( 0.561 0.000 -0.015) 0.561 4.902 ( 0.718 0.000 -1.465) 1.632 5.244 ( -3.187 0.000 2.409) 3.995 5.287 ( -4.557 0.000 -0.213) 4.562 5.361 ( -2.808 0.000 5.487) 6.164 5.533 ( 0.089 0.000 1.158) 1.161 5.609 ( -1.137 0.000 -1.019) 1.527 5.686 ( 6.792 0.000 -3.569) 7.673 5.882 ( -7.916 0.000 3.369) 8.603 6.065 ( -0.662 0.000 -5.168) 5.211 ======================= Grid point 2 (3/44) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.438 ( 8.458 0.000 -0.355) 8.465 0.523 ( 5.507 0.000 -2.367) 5.994 0.540 ( 3.989 0.000 -0.693) 4.048 0.570 ( 6.279 0.000 -3.438) 7.159 0.602 ( 4.630 0.000 0.733) 4.688 0.632 ( 5.040 0.000 -0.160) 5.042 0.764 ( 0.687 0.000 -0.958) 1.179 0.769 ( -0.189 0.000 -0.784) 0.806 0.782 ( 2.647 0.000 7.680) 8.124 0.819 ( -3.872 0.000 -0.529) 3.908 0.820 ( -3.978 0.000 -0.773) 4.053 0.922 ( 4.185 0.000 -0.089) 4.186 0.929 ( -2.018 0.000 0.146) 2.023 0.943 ( 4.953 0.000 -3.556) 6.097 0.955 ( -1.306 0.000 6.792) 6.916 1.042 ( 0.327 0.000 1.241) 1.284 1.089 ( 1.931 0.000 0.141) 1.936 1.113 ( 0.194 0.000 -0.478) 0.515 1.138 ( 3.230 0.000 -2.393) 4.020 1.201 ( -1.010 0.000 -4.175) 4.295 1.243 ( 0.270 0.000 1.152) 1.184 1.255 ( 0.860 0.000 0.119) 0.868 1.305 ( 1.599 0.000 0.813) 1.794 1.319 ( 2.078 0.000 0.901) 2.265 1.407 ( -4.224 0.000 5.350) 6.817 1.454 ( 11.507 0.000 3.893) 12.147 1.465 ( 9.407 0.000 -0.880) 9.449 1.477 ( -3.094 0.000 2.873) 4.222 1.611 ( 8.539 0.000 -5.340) 10.071 1.675 ( -7.637 0.000 -10.686) 13.134 1.722 ( -2.032 0.000 2.423) 3.162 1.824 ( -10.683 0.000 -4.772) 11.700 2.000 ( -2.599 0.000 5.456) 6.043 2.072 ( 0.785 0.000 -0.735) 1.075 2.078 ( -2.107 0.000 4.549) 5.013 2.130 ( -0.723 0.000 1.436) 1.608 2.139 ( 2.493 0.000 -1.959) 3.170 2.249 ( 0.988 0.000 -6.067) 6.147 2.371 ( 3.657 0.000 5.901) 6.943 2.431 ( -5.019 0.000 1.117) 5.142 2.454 ( -3.935 0.000 -1.994) 4.411 2.492 ( -1.459 0.000 -1.987) 2.465 2.525 ( -3.614 0.000 0.685) 3.678 2.525 ( -0.095 0.000 3.029) 3.030 2.639 ( -9.146 0.000 2.151) 9.395 2.704 ( -2.089 0.000 4.078) 4.582 2.722 ( -7.156 0.000 -4.231) 8.314 2.788 ( 2.670 0.000 -2.199) 3.459 3.457 ( 3.292 0.000 -1.441) 3.594 3.475 ( 1.791 0.000 -1.534) 2.358 3.500 ( 2.998 0.000 0.485) 3.037 3.518 ( 1.509 0.000 0.216) 1.524 3.519 ( 0.963 0.000 0.533) 1.101 3.526 ( 3.645 0.000 -0.491) 3.678 3.623 ( 3.798 0.000 -0.242) 3.805 3.655 ( 3.012 0.000 -2.801) 4.113 3.684 ( -2.089 0.000 -0.006) 2.089 3.710 ( -0.156 0.000 -0.550) 0.572 3.922 ( -3.178 0.000 6.795) 7.501 4.043 ( -6.838 0.000 -1.338) 6.968 4.864 ( 1.582 0.000 1.887) 2.462 4.867 ( 0.897 0.000 -0.199) 0.918 4.891 ( 0.800 0.000 -0.156) 0.815 4.903 ( 0.497 0.000 -1.431) 1.515 5.207 ( -1.335 0.000 0.514) 1.431 5.228 ( -1.442 0.000 -0.046) 1.442 5.325 ( -4.884 0.000 5.219) 7.148 5.539 ( -9.144 0.000 -8.044) 12.179 5.543 ( -0.177 0.000 1.277) 1.290 5.578 ( -1.862 0.000 -1.226) 2.229 5.935 ( 3.568 0.000 6.577) 7.483 6.006 ( -1.115 0.000 -4.341) 4.482 ======================= Grid point 3 (4/44) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.560 ( 4.714 0.000 -0.438) 4.734 0.580 ( 2.959 0.000 -1.089) 3.153 0.602 ( 2.069 0.000 0.492) 2.127 0.617 ( 2.079 0.000 -1.478) 2.551 0.646 ( -1.633 0.000 2.133) 2.686 0.671 ( -2.641 0.000 -2.189) 3.431 0.702 ( -3.975 0.000 -1.511) 4.253 0.705 ( -4.251 0.000 0.249) 4.258 0.825 ( 4.832 0.000 -0.486) 4.856 0.841 ( 5.966 0.000 0.795) 6.019 0.929 ( 3.743 0.000 6.652) 7.633 0.940 ( -0.063 0.000 1.990) 1.991 0.949 ( -1.372 0.000 -0.036) 1.373 0.980 ( 0.083 0.000 0.859) 0.863 1.027 ( 2.686 0.000 1.558) 3.105 1.060 ( -0.475 0.000 -4.612) 4.636 1.085 ( 1.721 0.000 3.006) 3.464 1.109 ( 0.255 0.000 -1.881) 1.898 1.143 ( -0.786 0.000 -2.502) 2.623 1.160 ( -0.184 0.000 -2.622) 2.629 1.267 ( 0.795 0.000 1.962) 2.117 1.275 ( 0.691 0.000 0.315) 0.760 1.332 ( 0.676 0.000 0.290) 0.736 1.346 ( 0.242 0.000 0.850) 0.884 1.359 ( -3.780 0.000 4.318) 5.739 1.424 ( -5.876 0.000 -8.272) 10.146 1.481 ( 0.276 0.000 2.429) 2.444 1.510 ( -1.506 0.000 -3.523) 3.832 1.731 ( 1.967 0.000 -0.343) 1.997 1.732 ( 2.486 0.000 1.074) 2.708 1.764 ( 9.067 0.000 0.458) 9.079 1.778 ( 8.172 0.000 0.836) 8.215 2.026 ( 1.691 0.000 6.755) 6.964 2.075 ( 1.268 0.000 -3.190) 3.433 2.082 ( -0.698 0.000 1.866) 1.992 2.106 ( -1.937 0.000 -4.523) 4.920 2.145 ( -0.946 0.000 4.262) 4.366 2.186 ( -4.373 0.000 -5.112) 6.727 2.275 ( -5.096 0.000 2.504) 5.678 2.305 ( -6.061 0.000 -3.856) 7.184 2.445 ( -2.108 0.000 3.303) 3.918 2.454 ( -3.612 0.000 -0.614) 3.664 2.463 ( -1.589 0.000 -0.157) 1.597 2.465 ( -2.961 0.000 1.374) 3.264 2.556 ( 0.335 0.000 0.501) 0.603 2.572 ( -2.097 0.000 -4.433) 4.904 2.818 ( 3.439 0.000 4.183) 5.415 2.821 ( 1.478 0.000 -0.834) 1.697 3.487 ( 0.637 0.000 -0.640) 0.903 3.491 ( 1.240 0.000 -1.136) 1.682 3.515 ( 0.007 0.000 0.433) 0.433 3.525 ( 0.343 0.000 -0.446) 0.562 3.567 ( 1.375 0.000 -0.176) 1.386 3.588 ( 1.565 0.000 -0.211) 1.579 3.662 ( 0.636 0.000 -0.103) 0.644 3.664 ( 0.040 0.000 0.490) 0.491 3.675 ( -0.054 0.000 -0.403) 0.407 3.679 ( -1.399 0.000 -1.101) 1.781 3.915 ( -0.890 0.000 1.894) 2.093 3.968 ( -1.018 0.000 0.419) 1.101 4.883 ( 0.461 0.000 0.501) 0.681 4.897 ( 0.313 0.000 0.312) 0.442 4.899 ( 0.220 0.000 -1.214) 1.234 4.917 ( 1.402 0.000 1.102) 1.783 5.206 ( 1.203 0.000 -0.563) 1.328 5.224 ( 0.993 0.000 0.347) 1.052 5.262 ( -3.999 0.000 2.848) 4.909 5.322 ( -6.103 0.000 -4.194) 7.405 5.546 ( -0.157 0.000 0.497) 0.521 5.553 ( -0.517 0.000 -0.390) 0.647 5.966 ( -0.354 0.000 -1.728) 1.764 6.018 ( 1.110 0.000 2.274) 2.531 ======================= Grid point 7 (5/44) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.249 ( 0.000 11.268 0.000) 11.268 0.285 ( 0.000 8.394 0.000) 8.394 0.401 ( 0.000 1.310 0.000) 1.310 0.520 ( 0.000 13.578 0.000) 13.578 0.534 ( 0.000 12.363 0.000) 12.363 0.534 ( 0.000 6.685 0.000) 6.685 0.675 ( 0.000 -0.436 0.000) 0.436 0.744 ( 0.000 -1.104 0.000) 1.104 0.754 ( 0.000 4.864 0.000) 4.864 0.796 ( 0.000 1.185 0.000) 1.185 0.813 ( 0.000 -2.097 0.000) 2.097 0.907 ( 0.000 -1.172 0.000) 1.172 0.921 ( 0.000 0.081 0.000) 0.081 0.988 ( 0.000 -1.160 0.000) 1.160 1.012 ( 0.000 0.634 0.000) 0.634 1.068 ( 0.000 -1.571 0.000) 1.571 1.068 ( 0.000 2.076 0.000) 2.076 1.130 ( 0.000 2.094 0.000) 2.094 1.137 ( 0.000 -1.739 0.000) 1.739 1.155 ( 0.000 0.834 0.000) 0.834 1.179 ( 0.000 1.330 0.000) 1.330 1.214 ( 0.000 0.806 0.000) 0.806 1.226 ( 0.000 1.739 0.000) 1.739 1.253 ( 0.000 0.220 0.000) 0.220 1.342 ( 0.000 -0.960 0.000) 0.960 1.343 ( 0.000 11.008 0.000) 11.008 1.505 ( 0.000 5.148 0.000) 5.148 1.639 ( 0.000 -12.845 0.000) 12.845 1.639 ( 0.000 -3.049 0.000) 3.049 1.663 ( 0.000 3.883 0.000) 3.883 1.796 ( 0.000 -13.296 0.000) 13.296 1.837 ( 0.000 1.480 0.000) 1.480 1.945 ( 0.000 0.590 0.000) 0.590 2.045 ( 0.000 -0.049 0.000) 0.049 2.120 ( 0.000 -2.516 0.000) 2.516 2.124 ( 0.000 -0.807 0.000) 0.807 2.196 ( 0.000 -0.820 0.000) 0.820 2.237 ( 0.000 2.477 0.000) 2.477 2.364 ( 0.000 -6.322 0.000) 6.322 2.423 ( 0.000 6.394 0.000) 6.394 2.440 ( 0.000 7.842 0.000) 7.842 2.483 ( 0.000 -4.334 0.000) 4.334 2.552 ( 0.000 -8.326 0.000) 8.326 2.574 ( 0.000 -2.149 0.000) 2.149 2.734 ( 0.000 1.325 0.000) 1.325 2.771 ( 0.000 -11.101 0.000) 11.101 2.790 ( 0.000 0.764 0.000) 0.764 2.957 ( 0.000 -9.748 0.000) 9.748 3.363 ( 0.000 3.570 0.000) 3.570 3.402 ( 0.000 0.075 0.000) 0.075 3.413 ( 0.000 4.139 0.000) 4.139 3.414 ( 0.000 1.712 0.000) 1.712 3.480 ( 0.000 7.893 0.000) 7.893 3.548 ( 0.000 2.407 0.000) 2.407 3.595 ( 0.000 2.403 0.000) 2.403 3.687 ( 0.000 0.555 0.000) 0.555 3.701 ( 0.000 3.803 0.000) 3.803 3.745 ( 0.000 -0.454 0.000) 0.454 3.778 ( 0.000 -0.055 0.000) 0.055 4.194 ( 0.000 -8.164 0.000) 8.164 4.822 ( 0.000 0.610 0.000) 0.610 4.872 ( 0.000 1.831 0.000) 1.831 4.908 ( 0.000 2.759 0.000) 2.759 5.251 ( 0.000 0.343 0.000) 0.343 5.279 ( 0.000 -4.968 0.000) 4.968 5.290 ( 0.000 -6.209 0.000) 6.209 5.441 ( 0.000 -7.137 0.000) 7.137 5.497 ( 0.000 -2.067 0.000) 2.067 5.616 ( 0.000 9.528 0.000) 9.528 5.682 ( 0.000 4.559 0.000) 4.559 5.876 ( 0.000 0.845 0.000) 0.845 5.970 ( 0.000 -1.025 0.000) 1.025 ======================= Grid point 8 (6/44) ======================= q-point: ( 0.14 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.313 ( 5.654 7.153 1.772) 9.288 0.338 ( 6.891 6.805 2.021) 9.894 0.459 ( 5.683 0.948 -0.591) 5.792 0.536 ( 2.273 3.815 -2.379) 5.038 0.556 ( 4.627 4.283 -0.223) 6.309 0.629 ( 2.828 4.413 2.639) 5.869 0.644 ( -0.063 1.845 -2.409) 3.035 0.761 ( -0.694 -0.792 1.180) 1.582 0.780 ( 2.332 -0.714 1.217) 2.725 0.834 ( 4.156 -2.286 -0.036) 4.744 0.863 ( -4.214 1.125 0.113) 4.363 0.893 ( 2.335 3.913 -0.888) 4.643 0.922 ( 0.393 1.974 -0.212) 2.024 0.963 ( -1.437 -2.373 3.620) 4.561 1.028 ( -3.098 0.798 -2.849) 4.283 1.040 ( 1.462 -3.821 -0.695) 4.150 1.066 ( -0.717 3.178 -0.530) 3.300 1.090 ( 0.229 0.706 -3.141) 3.227 1.117 ( -2.433 2.390 0.354) 3.428 1.155 ( -0.806 1.218 2.432) 2.837 1.185 ( 1.545 -3.453 0.789) 3.864 1.228 ( 2.200 2.180 -3.145) 4.414 1.271 ( 2.860 0.914 1.225) 3.243 1.290 ( 2.341 0.525 -0.046) 2.400 1.338 ( -0.907 2.601 2.475) 3.703 1.343 ( 1.600 0.549 2.641) 3.136 1.483 ( -5.058 -0.846 -1.681) 5.397 1.527 ( -3.698 -1.165 3.011) 4.909 1.629 ( 1.976 -2.389 -1.075) 3.282 1.652 ( 2.709 3.584 -6.985) 8.305 1.881 ( 2.137 -5.878 -2.874) 6.883 1.936 ( 3.010 -2.428 -5.391) 6.634 1.996 ( 4.177 2.074 6.689) 8.155 2.054 ( 0.048 0.220 4.355) 4.361 2.095 ( -2.685 0.345 0.166) 2.712 2.117 ( -0.173 -0.661 0.094) 0.690 2.169 ( -2.557 1.689 0.181) 3.069 2.280 ( 1.266 0.456 2.189) 2.569 2.297 ( -2.367 -4.341 0.448) 4.964 2.335 ( -2.032 -0.027 -0.565) 2.109 2.425 ( -6.841 -7.695 0.765) 10.325 2.481 ( 0.699 -1.037 -2.022) 2.378 2.505 ( -0.027 -0.234 1.125) 1.149 2.530 ( -3.614 -1.718 -2.141) 4.538 2.734 ( -0.424 1.437 -0.001) 1.498 2.777 ( 1.434 1.051 -0.764) 1.935 2.872 ( 3.392 -3.352 0.279) 4.777 2.935 ( -3.871 -2.044 -0.186) 4.381 3.335 ( 0.321 1.210 0.047) 1.253 3.363 ( 0.485 1.679 -0.055) 1.748 3.460 ( 2.260 0.768 0.025) 2.387 3.474 ( 2.701 -0.332 0.167) 2.727 3.535 ( 1.136 1.475 -0.545) 1.940 3.544 ( 2.430 2.461 0.436) 3.486 3.603 ( 0.177 4.826 -0.355) 4.842 3.646 ( 1.548 1.330 -5.307) 5.686 3.715 ( 0.360 1.945 -0.541) 2.051 3.735 ( -1.474 -0.070 -0.103) 1.479 3.840 ( -0.812 -3.599 10.469) 11.100 4.124 ( -5.741 -6.922 -1.882) 9.187 4.828 ( 0.367 0.294 0.619) 0.777 4.870 ( 0.313 1.391 -1.258) 1.901 4.908 ( -0.594 3.402 1.997) 3.990 5.090 ( -5.810 5.310 -5.304) 9.492 5.226 ( -1.872 -0.721 -0.893) 2.196 5.308 ( -1.534 -4.097 4.697) 6.419 5.419 ( -2.269 -6.417 -0.671) 6.839 5.475 ( -6.930 11.505 1.525) 13.517 5.621 ( 6.333 -4.958 -1.807) 8.243 5.666 ( -1.261 3.094 0.700) 3.414 5.890 ( -6.703 0.544 0.512) 6.744 5.957 ( 1.620 -5.856 -0.782) 6.126 ======================= Grid point 9 (7/44) ======================= q-point: ( 0.29 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.475 ( 6.290 3.201 0.210) 7.061 0.494 ( 6.842 0.214 1.431) 6.993 0.571 ( 5.135 1.708 -2.586) 5.998 0.590 ( 4.200 1.669 -1.612) 4.798 0.604 ( 1.431 0.201 -0.758) 1.632 0.680 ( 6.308 2.557 0.717) 6.845 0.755 ( 0.330 -1.587 1.447) 2.173 0.759 ( 2.082 -1.218 -0.589) 2.483 0.796 ( -2.021 1.337 -0.307) 2.443 0.806 ( 1.663 0.713 2.712) 3.260 0.837 ( -3.939 1.942 -1.904) 4.787 0.884 ( -1.984 0.629 -0.243) 2.095 0.911 ( 4.352 -2.228 -1.812) 5.214 0.952 ( -1.327 0.735 2.600) 3.010 1.004 ( -0.743 1.350 5.596) 5.805 1.050 ( -0.048 -2.644 -0.955) 2.812 1.067 ( 0.214 0.196 -1.687) 1.711 1.104 ( 0.615 -1.852 1.289) 2.339 1.133 ( 1.460 -1.944 -0.325) 2.453 1.148 ( 1.715 -0.196 0.010) 1.726 1.218 ( 1.709 -2.898 -1.060) 3.527 1.229 ( -0.822 -6.001 1.865) 6.337 1.294 ( -0.420 -0.166 -0.256) 0.519 1.322 ( -2.628 -3.051 1.467) 4.285 1.339 ( -0.113 0.310 2.253) 2.277 1.358 ( 0.082 -2.860 0.718) 2.950 1.440 ( 3.115 1.995 -2.608) 4.526 1.549 ( -2.449 -3.176 -9.533) 10.343 1.624 ( 6.016 8.072 0.493) 10.079 1.744 ( 4.349 6.998 1.284) 8.339 1.848 ( -1.514 -2.764 -2.489) 4.016 1.894 ( -0.940 7.467 1.506) 7.675 1.991 ( -3.377 -5.561 1.192) 6.614 2.026 ( -5.162 4.806 3.798) 8.010 2.094 ( -0.459 -1.651 1.712) 2.422 2.123 ( 0.598 2.587 0.686) 2.742 2.173 ( -0.716 -3.572 -0.717) 3.713 2.254 ( 1.024 1.541 -4.392) 4.766 2.270 ( -2.208 -4.270 -0.766) 4.868 2.338 ( -4.186 -6.765 -3.062) 8.525 2.379 ( 2.159 -2.787 1.304) 3.759 2.456 ( 4.256 2.117 2.421) 5.334 2.489 ( -1.627 0.287 1.033) 1.948 2.585 ( 4.689 -0.681 3.322) 5.787 2.692 ( -2.950 0.561 -0.016) 3.003 2.777 ( -4.361 3.661 -0.768) 5.745 2.792 ( -8.354 6.164 0.077) 10.382 2.873 ( -0.793 5.633 -0.815) 5.746 3.401 ( 5.029 -4.390 -0.153) 6.677 3.412 ( 3.799 -2.887 -0.482) 4.796 3.485 ( 0.628 -0.311 -0.223) 0.736 3.504 ( 0.352 0.202 -1.476) 1.531 3.536 ( 0.382 0.218 -0.122) 0.457 3.596 ( 0.450 1.697 -0.074) 1.757 3.618 ( 2.405 0.127 0.119) 2.411 3.661 ( 2.025 0.514 -2.164) 3.008 3.680 ( -1.777 -0.101 -0.089) 1.782 3.729 ( -0.381 1.510 -0.491) 1.633 3.870 ( -2.314 -3.633 6.196) 7.546 3.982 ( -5.775 -4.676 -1.480) 7.577 4.847 ( 1.103 -0.256 0.551) 1.259 4.870 ( 0.667 0.557 -0.716) 1.127 4.921 ( 0.124 3.414 2.277) 4.105 4.998 ( -1.815 4.235 -2.238) 5.123 5.186 ( -1.237 -0.458 -0.805) 1.546 5.296 ( -2.536 -2.222 2.465) 4.176 5.345 ( -3.662 0.346 -0.252) 3.687 5.388 ( -4.044 1.647 0.330) 4.379 5.601 ( -2.744 2.542 -1.142) 3.911 5.659 ( -1.664 0.785 -3.902) 4.314 5.834 ( 0.183 -6.213 3.903) 7.340 5.940 ( -1.475 -5.955 -0.698) 6.175 ======================= Grid point 10 (8/44) ======================= q-point: ( 0.43 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.567 ( 4.876 0.729 -0.549) 4.961 0.607 ( 3.002 1.568 0.336) 3.403 0.621 ( 2.411 2.527 -0.893) 3.605 0.637 ( 1.391 0.507 -0.076) 1.482 0.655 ( 0.774 1.327 0.318) 1.568 0.690 ( -5.595 0.881 -1.280) 5.807 0.699 ( -1.983 1.449 -1.069) 2.678 0.728 ( -2.543 0.582 -0.375) 2.636 0.811 ( 3.442 -0.714 -0.730) 3.591 0.828 ( 3.604 -0.304 0.809) 3.706 0.873 ( 2.268 -2.896 0.195) 3.684 0.935 ( 1.800 -1.825 4.745) 5.393 0.949 ( -0.052 -1.253 -0.521) 1.358 0.994 ( 0.686 -2.081 -1.781) 2.823 1.026 ( 0.540 1.739 4.765) 5.101 1.041 ( -1.450 -2.545 3.005) 4.197 1.063 ( -0.190 -0.770 -2.505) 2.627 1.081 ( -1.757 -1.543 -0.851) 2.488 1.137 ( -0.034 -1.546 -1.839) 2.402 1.156 ( -0.527 -0.450 -1.424) 1.584 1.226 ( 2.361 -2.372 0.058) 3.347 1.261 ( -0.730 -2.588 0.039) 2.689 1.293 ( 0.248 -5.804 1.231) 5.939 1.336 ( -2.140 -6.567 -1.183) 7.007 1.354 ( 2.819 1.107 1.536) 3.396 1.362 ( 0.902 2.609 0.175) 2.766 1.415 ( 3.074 -0.559 -0.901) 3.252 1.566 ( 8.223 -2.898 -2.671) 9.119 1.620 ( -10.692 -0.778 1.138) 10.781 1.696 ( -0.016 4.292 -2.013) 4.741 1.846 ( -2.692 -6.532 0.447) 7.079 1.926 ( -6.378 1.810 2.150) 6.970 1.974 ( 3.761 4.991 0.021) 6.250 1.992 ( 0.978 3.412 -0.225) 3.556 2.075 ( 0.762 -4.045 0.610) 4.161 2.117 ( -1.690 -0.354 0.451) 1.785 2.186 ( 1.267 0.516 3.037) 3.331 2.210 ( -1.121 -0.275 -2.755) 2.987 2.295 ( 4.190 2.055 0.331) 4.679 2.319 ( 5.510 7.028 -3.028) 9.429 2.422 ( -0.244 -0.490 0.998) 1.138 2.486 ( 0.945 -2.414 1.429) 2.960 2.514 ( 0.212 -0.294 -1.567) 1.609 2.562 ( -9.622 10.101 -0.603) 13.964 2.607 ( -2.391 6.015 -0.203) 6.477 2.658 ( -5.887 8.492 -1.032) 10.384 2.765 ( 6.231 -2.733 1.620) 6.994 2.857 ( -2.614 1.162 1.651) 3.303 3.477 ( 2.714 -1.590 -0.534) 3.191 3.479 ( 1.337 -2.166 -1.300) 2.858 3.490 ( 0.144 -1.615 -0.298) 1.648 3.507 ( 2.617 -2.170 0.193) 3.405 3.532 ( -0.716 -0.976 -0.112) 1.216 3.576 ( -2.463 -1.613 0.012) 2.944 3.656 ( 1.153 -1.065 0.091) 1.572 3.664 ( 0.134 0.045 0.082) 0.163 3.683 ( 1.020 0.896 -0.592) 1.482 3.705 ( -1.200 1.904 -0.555) 2.318 3.862 ( -1.363 -4.051 1.975) 4.709 3.905 ( -1.569 -4.992 0.142) 5.235 4.871 ( 0.862 -0.186 -0.492) 1.010 4.889 ( 1.065 -0.364 0.735) 1.344 4.939 ( 0.107 2.111 1.269) 2.465 4.956 ( -1.299 2.889 -0.905) 3.294 5.176 ( 1.178 -1.308 -0.506) 1.831 5.232 ( -3.905 -2.077 -0.671) 4.474 5.304 ( -0.667 0.931 0.632) 1.308 5.321 ( -2.176 5.152 -0.050) 5.593 5.567 ( 0.322 1.932 -0.563) 2.038 5.597 ( -2.408 2.127 -0.395) 3.237 5.865 ( 0.905 -8.435 -0.660) 8.509 5.917 ( -0.962 -8.510 1.422) 8.682 ======================= Grid point 14 (9/44) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.385 ( 0.000 3.148 0.000) 3.148 0.446 ( 0.000 2.860 0.000) 2.860 0.466 ( 0.000 7.930 0.000) 7.930 0.562 ( 0.000 -2.629 0.000) 2.629 0.654 ( 0.000 -0.196 0.000) 0.196 0.696 ( 0.000 6.593 0.000) 6.593 0.747 ( 0.000 0.276 0.000) 0.276 0.787 ( 0.000 6.015 0.000) 6.015 0.819 ( 0.000 2.418 0.000) 2.418 0.871 ( 0.000 4.555 0.000) 4.555 0.890 ( 0.000 0.611 0.000) 0.611 0.891 ( 0.000 -0.123 0.000) 0.123 0.915 ( 0.000 3.019 0.000) 3.019 0.976 ( 0.000 -0.308 0.000) 0.308 1.020 ( 0.000 -2.513 0.000) 2.513 1.054 ( 0.000 -0.320 0.000) 0.320 1.123 ( 0.000 2.057 0.000) 2.057 1.142 ( 0.000 3.530 0.000) 3.530 1.152 ( 0.000 -4.337 0.000) 4.337 1.169 ( 0.000 -1.384 0.000) 1.384 1.204 ( 0.000 -0.032 0.000) 0.032 1.233 ( 0.000 5.828 0.000) 5.828 1.256 ( 0.000 5.366 0.000) 5.366 1.269 ( 0.000 1.340 0.000) 1.340 1.332 ( 0.000 -0.149 0.000) 0.149 1.342 ( 0.000 -8.777 0.000) 8.777 1.488 ( 0.000 -13.429 0.000) 13.429 1.604 ( 0.000 4.968 0.000) 4.968 1.647 ( 0.000 6.517 0.000) 6.517 1.687 ( 0.000 15.842 0.000) 15.842 1.768 ( 0.000 4.188 0.000) 4.188 1.829 ( 0.000 -5.878 0.000) 5.878 1.928 ( 0.000 -1.904 0.000) 1.904 2.048 ( 0.000 -0.561 0.000) 0.561 2.109 ( 0.000 -1.023 0.000) 1.023 2.120 ( 0.000 2.450 0.000) 2.450 2.169 ( 0.000 -2.420 0.000) 2.420 2.267 ( 0.000 -0.119 0.000) 0.119 2.288 ( 0.000 1.122 0.000) 1.122 2.353 ( 0.000 -6.222 0.000) 6.222 2.363 ( 0.000 -6.905 0.000) 6.905 2.373 ( 0.000 -13.430 0.000) 13.430 2.449 ( 0.000 -5.075 0.000) 5.075 2.579 ( 0.000 4.454 0.000) 4.454 2.715 ( 0.000 5.001 0.000) 5.001 2.732 ( 0.000 -10.131 0.000) 10.131 2.757 ( 0.000 -0.187 0.000) 0.187 2.812 ( 0.000 0.795 0.000) 0.795 3.398 ( 0.000 0.282 0.000) 0.282 3.400 ( 0.000 -0.157 0.000) 0.157 3.448 ( 0.000 1.218 0.000) 1.218 3.467 ( 0.000 0.920 0.000) 0.920 3.606 ( 0.000 2.676 0.000) 2.676 3.620 ( 0.000 4.212 0.000) 4.212 3.639 ( 0.000 1.478 0.000) 1.478 3.716 ( 0.000 -1.965 0.000) 1.965 3.726 ( 0.000 2.794 0.000) 2.794 3.785 ( 0.000 0.324 0.000) 0.324 3.816 ( 0.000 5.932 0.000) 5.932 4.036 ( 0.000 -6.049 0.000) 6.049 4.856 ( 0.000 2.870 0.000) 2.870 4.932 ( 0.000 3.740 0.000) 3.740 4.977 ( 0.000 3.726 0.000) 3.726 5.124 ( 0.000 -8.534 0.000) 8.534 5.168 ( 0.000 -5.115 0.000) 5.115 5.268 ( 0.000 -8.144 0.000) 8.144 5.284 ( 0.000 2.596 0.000) 2.596 5.436 ( 0.000 -3.519 0.000) 3.519 5.787 ( 0.000 4.618 0.000) 4.618 5.791 ( 0.000 6.308 0.000) 6.308 5.888 ( 0.000 -0.060 0.000) 0.060 5.940 ( 0.000 -1.794 0.000) 1.794 ======================= Grid point 15 (10/44) ======================= q-point: ( 0.14 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.439 ( 4.738 3.445 0.389) 5.871 0.471 ( 3.637 4.161 -0.967) 5.611 0.507 ( 2.155 3.677 1.916) 4.673 0.578 ( 1.554 -1.278 -0.493) 2.072 0.670 ( -1.721 3.332 -0.746) 3.824 0.683 ( 1.983 0.973 -0.620) 2.294 0.690 ( -2.659 1.522 1.886) 3.597 0.793 ( -2.434 8.205 0.838) 8.600 0.823 ( 0.966 1.601 -0.842) 2.051 0.853 ( 1.725 1.540 3.117) 3.882 0.891 ( -1.517 -0.002 0.096) 1.520 0.910 ( -1.023 1.707 -1.289) 2.371 0.936 ( 0.279 -1.083 -1.619) 1.968 0.955 ( -0.007 -0.601 1.191) 1.334 0.976 ( -2.821 1.136 2.205) 3.757 1.031 ( -0.583 0.272 -0.403) 0.759 1.082 ( -2.846 -2.978 0.511) 4.151 1.103 ( -2.865 0.841 -1.548) 3.363 1.141 ( -1.547 0.208 1.599) 2.234 1.154 ( -0.057 2.690 -2.027) 3.368 1.205 ( -0.483 0.772 -3.065) 3.197 1.231 ( -1.848 -3.664 -1.030) 4.231 1.270 ( -2.232 -1.315 1.633) 3.062 1.279 ( -1.696 -1.325 1.403) 2.569 1.323 ( 1.474 0.427 -0.644) 1.664 1.355 ( -1.368 -1.214 4.441) 4.803 1.488 ( 2.384 1.843 -3.701) 4.772 1.539 ( 2.297 2.135 0.781) 3.232 1.666 ( 2.233 3.847 -5.106) 6.772 1.759 ( 3.333 3.303 -0.110) 4.693 1.839 ( 4.669 6.650 2.300) 8.445 1.839 ( 0.081 -6.883 -2.914) 7.475 1.945 ( -0.053 -4.755 2.023) 5.168 2.057 ( -2.937 -6.271 -1.183) 7.025 2.105 ( 0.912 -1.711 -0.095) 1.942 2.132 ( 0.886 2.668 1.508) 3.190 2.164 ( -2.552 0.196 1.384) 2.910 2.197 ( -5.561 -4.154 -0.337) 6.949 2.249 ( 1.788 -2.312 2.743) 4.008 2.284 ( 1.376 1.829 1.335) 2.650 2.342 ( 3.002 1.193 -0.036) 3.230 2.445 ( 0.221 -2.037 -0.820) 2.207 2.559 ( -3.143 4.052 -3.114) 6.000 2.592 ( 3.844 0.053 -1.245) 4.041 2.684 ( 4.687 -3.332 0.001) 5.751 2.774 ( 1.799 -2.657 -0.462) 3.242 2.792 ( 1.556 -1.787 3.066) 3.875 2.837 ( 3.084 -5.083 -1.238) 6.073 3.385 ( -1.351 1.936 0.469) 2.407 3.416 ( -0.513 1.738 0.179) 1.820 3.447 ( 1.355 -0.495 -0.316) 1.477 3.476 ( 0.354 0.237 0.135) 0.446 3.587 ( -1.638 3.081 -1.114) 3.662 3.608 ( -0.618 2.683 0.808) 2.869 3.649 ( 1.109 0.117 -0.693) 1.313 3.680 ( -1.558 0.616 -3.238) 3.646 3.724 ( -1.729 1.088 2.504) 3.231 3.789 ( -1.465 -0.329 3.580) 3.882 3.805 ( -1.009 3.199 0.391) 3.377 3.984 ( -3.843 -5.515 -1.899) 6.985 4.858 ( 0.101 2.818 0.399) 2.848 4.922 ( 0.173 3.509 -2.577) 4.357 4.986 ( -0.763 3.702 3.819) 5.373 5.092 ( -2.599 -4.384 -0.719) 5.147 5.174 ( 1.363 -5.074 -0.034) 5.255 5.219 ( -3.565 -5.148 1.161) 6.369 5.291 ( -0.115 -0.252 -1.670) 1.693 5.477 ( 3.425 -6.679 -1.195) 7.600 5.716 ( -6.260 8.563 0.394) 10.615 5.746 ( -3.941 3.582 0.256) 5.332 5.868 ( -2.550 -2.924 0.348) 3.895 5.890 ( -4.412 -0.855 -0.295) 4.504 ======================= Grid point 16 (11/44) ======================= q-point: ( 0.29 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.544 ( 1.495 2.146 -0.406) 2.647 0.549 ( 4.899 3.492 1.480) 6.196 0.576 ( 5.496 0.837 0.808) 5.618 0.608 ( 2.517 -0.469 -0.061) 2.561 0.664 ( 1.695 1.690 -0.950) 2.575 0.692 ( 1.650 0.750 -2.692) 3.245 0.710 ( 2.295 0.055 -0.897) 2.465 0.780 ( -1.336 1.198 2.473) 3.056 0.834 ( -0.996 1.131 -0.484) 1.583 0.841 ( -1.885 -0.746 1.385) 2.455 0.869 ( 0.526 3.606 -0.786) 3.728 0.889 ( -1.455 0.287 -1.854) 2.374 0.925 ( -3.361 -1.024 0.067) 3.514 0.946 ( -0.492 2.174 -1.410) 2.638 0.968 ( -0.927 -3.143 3.649) 4.904 1.010 ( -0.024 1.744 3.504) 3.914 1.041 ( -2.012 -3.361 0.789) 3.996 1.046 ( -1.079 -2.856 0.832) 3.165 1.131 ( -2.967 0.002 0.445) 3.000 1.133 ( -0.104 0.741 1.004) 1.252 1.151 ( -1.607 -2.287 -0.724) 2.888 1.188 ( -0.421 1.631 -1.212) 2.075 1.225 ( -0.988 -5.276 -0.087) 5.369 1.274 ( 0.427 -0.513 2.366) 2.458 1.326 ( -3.030 -1.515 0.654) 3.450 1.391 ( 3.030 3.329 1.112) 4.637 1.484 ( 4.088 1.855 -8.618) 9.717 1.602 ( -2.529 6.040 -5.258) 8.398 1.658 ( -0.095 -4.086 1.380) 4.314 1.715 ( -3.914 -9.862 -2.265) 10.850 1.859 ( -0.122 -1.688 1.125) 2.032 1.880 ( -0.787 -3.186 -0.462) 3.314 1.962 ( 3.299 2.219 8.184) 9.098 2.027 ( 0.662 0.906 1.027) 1.521 2.121 ( -0.936 1.999 0.710) 2.318 2.138 ( -1.349 1.215 1.051) 2.098 2.154 ( -0.193 -2.400 0.445) 2.449 2.237 ( -0.125 -2.463 -0.966) 2.648 2.269 ( 8.598 5.365 0.238) 10.137 2.321 ( -2.649 0.349 -4.849) 5.536 2.398 ( 4.919 6.346 -1.704) 8.208 2.471 ( 3.826 1.763 -1.303) 4.410 2.550 ( 3.308 -1.302 2.213) 4.188 2.598 ( -0.516 5.363 1.229) 5.527 2.689 ( -0.931 0.564 -0.829) 1.369 2.805 ( -0.767 -0.402 1.368) 1.619 2.880 ( -0.217 -0.006 0.076) 0.230 2.902 ( 5.229 -3.808 0.357) 6.479 3.357 ( -0.979 1.437 0.119) 1.743 3.387 ( -0.925 0.750 -0.064) 1.193 3.471 ( -0.589 -1.089 0.350) 1.286 3.495 ( 2.611 -1.762 -1.070) 3.327 3.531 ( -1.938 0.068 -2.355) 3.050 3.594 ( -2.547 -1.518 0.004) 2.965 3.625 ( -1.672 0.554 -1.157) 2.108 3.661 ( 0.430 -0.450 -0.922) 1.112 3.699 ( -1.848 1.610 1.878) 3.088 3.767 ( -1.208 1.594 -0.236) 2.014 3.801 ( -1.885 -2.396 4.282) 5.256 3.885 ( -4.134 -3.870 -1.569) 5.876 4.868 ( 0.621 2.536 0.540) 2.666 4.908 ( 0.228 3.083 -1.493) 3.433 4.994 ( -1.354 2.646 2.890) 4.146 5.038 ( -2.282 -0.739 -0.631) 2.480 5.160 ( -1.838 -2.829 -0.027) 3.373 5.221 ( 2.978 -4.761 0.020) 5.616 5.258 ( -1.788 0.072 -1.450) 2.303 5.511 ( -0.616 -8.614 -1.152) 8.712 5.600 ( -3.845 7.905 0.253) 8.794 5.657 ( -4.085 2.180 -0.463) 4.654 5.788 ( -5.439 -0.786 0.927) 5.573 5.799 ( -4.290 -5.742 0.425) 7.180 ======================= Grid point 17 (12/44) ======================= q-point: ( 0.43 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.579 ( 3.306 0.527 -0.954) 3.481 0.631 ( 0.015 -0.217 -0.027) 0.219 0.653 ( 1.945 0.850 1.343) 2.512 0.664 ( 0.169 1.554 -1.686) 2.299 0.668 ( 1.241 -2.099 -0.633) 2.519 0.719 ( -1.039 2.007 -0.433) 2.301 0.728 ( 3.427 3.097 -0.609) 4.659 0.754 ( -0.660 2.118 -0.978) 2.424 0.814 ( -0.973 -0.674 -0.275) 1.215 0.841 ( -2.617 0.597 -0.821) 2.807 0.854 ( 1.188 -3.317 1.238) 3.734 0.875 ( 3.952 0.238 -0.589) 4.002 0.893 ( 0.063 -2.381 -0.430) 2.421 0.922 ( 1.523 -1.152 -0.747) 2.050 0.959 ( -3.011 -3.331 3.563) 5.732 0.991 ( -3.053 -4.325 -1.402) 5.476 1.003 ( -0.662 -3.037 -1.447) 3.428 1.074 ( -5.451 -5.434 0.457) 7.711 1.100 ( 2.307 -3.167 2.325) 4.556 1.109 ( 0.462 -1.199 -0.121) 1.291 1.173 ( 1.112 -2.018 -0.186) 2.311 1.185 ( -0.363 0.350 0.268) 0.571 1.210 ( -0.266 -2.917 1.205) 3.167 1.240 ( -3.345 -2.921 -0.218) 4.446 1.385 ( 5.439 2.638 8.041) 10.060 1.451 ( 3.307 3.233 -5.438) 7.139 1.492 ( 0.272 1.459 5.049) 5.262 1.550 ( 0.843 5.304 -5.480) 7.672 1.571 ( -5.490 -0.210 3.125) 6.321 1.641 ( -4.702 -5.377 -5.711) 9.146 1.839 ( 3.448 2.311 -1.551) 4.431 1.900 ( -1.206 -6.724 -0.062) 6.832 2.052 ( 0.535 3.307 2.770) 4.347 2.070 ( 0.790 3.230 0.201) 3.331 2.088 ( -0.338 4.878 -0.029) 4.890 2.123 ( -1.540 1.640 1.053) 2.484 2.159 ( 0.235 -1.852 0.066) 1.868 2.179 ( -1.868 -1.395 -2.364) 3.320 2.319 ( 2.860 -5.459 1.390) 6.318 2.366 ( -0.176 -2.603 0.497) 2.656 2.455 ( 2.459 2.759 -2.114) 4.257 2.522 ( -1.097 8.522 -0.473) 8.605 2.608 ( 7.415 9.351 -0.012) 11.934 2.678 ( 4.579 -2.929 0.922) 5.513 2.752 ( 6.466 6.755 -0.441) 9.361 2.778 ( -2.413 1.242 0.650) 2.790 2.811 ( -7.100 8.557 2.313) 11.357 2.890 ( -5.037 2.337 -1.654) 5.794 3.383 ( 3.086 -4.378 -0.208) 5.361 3.407 ( 3.157 -3.973 -0.218) 5.080 3.442 ( -2.082 -3.441 -0.471) 4.049 3.492 ( -0.964 -1.088 -0.118) 1.459 3.502 ( -2.524 -1.691 -0.258) 3.049 3.554 ( -4.395 0.337 0.039) 4.408 3.583 ( 3.670 -5.275 0.035) 6.426 3.648 ( -1.939 -2.011 0.013) 2.793 3.712 ( 1.855 1.617 0.171) 2.467 3.747 ( -1.042 1.737 -0.287) 2.046 3.787 ( -1.254 -2.426 1.304) 3.026 3.810 ( -2.215 -2.688 -0.402) 3.506 4.890 ( 1.177 2.140 0.089) 2.444 4.906 ( -0.162 2.450 -0.102) 2.457 4.979 ( -1.085 1.051 0.855) 1.736 4.993 ( -1.460 0.230 -0.513) 1.565 5.159 ( 1.585 0.108 -0.186) 1.600 5.204 ( -2.547 0.535 -0.381) 2.631 5.300 ( 4.896 -2.321 0.074) 5.419 5.415 ( -6.315 -1.032 0.036) 6.399 5.595 ( 0.968 -0.680 -0.433) 1.260 5.604 ( -0.674 1.181 -0.722) 1.540 5.708 ( -2.348 -3.580 0.612) 4.325 5.725 ( -3.121 -7.384 0.588) 8.038 ======================= Grid point 21 (13/44) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.467 ( 0.000 -4.680 0.000) 4.680 0.467 ( 0.000 4.680 0.000) 4.680 0.511 ( 0.000 -2.527 0.000) 2.527 0.511 ( 0.000 2.527 0.000) 2.527 0.727 ( 0.000 -6.398 0.000) 6.398 0.727 ( 0.000 6.398 0.000) 6.398 0.766 ( 0.000 -0.102 0.000) 0.102 0.766 ( 0.000 0.102 0.000) 0.102 0.899 ( 0.000 -0.992 0.000) 0.992 0.899 ( 0.000 0.992 0.000) 0.992 0.961 ( 0.000 -7.758 0.000) 7.758 0.961 ( 0.000 7.758 0.000) 7.758 0.963 ( 0.000 -2.848 0.000) 2.848 0.963 ( 0.000 2.848 0.000) 2.848 1.013 ( 0.000 -8.236 0.000) 8.236 1.013 ( 0.000 8.236 0.000) 8.236 1.032 ( 0.000 -5.048 0.000) 5.048 1.032 ( 0.000 5.048 0.000) 5.048 1.218 ( 0.000 -3.287 0.000) 3.287 1.218 ( 0.000 3.287 0.000) 3.287 1.218 ( 0.000 -3.077 0.000) 3.077 1.218 ( 0.000 3.077 0.000) 3.077 1.243 ( 0.000 -5.049 0.000) 5.049 1.243 ( 0.000 5.049 0.000) 5.049 1.312 ( 0.000 -1.612 0.000) 1.612 1.312 ( 0.000 1.612 0.000) 1.612 1.581 ( 0.000 -14.917 0.000) 14.917 1.581 ( 0.000 14.917 0.000) 14.917 1.734 ( 0.000 -6.021 0.000) 6.021 1.734 ( 0.000 6.021 0.000) 6.021 1.937 ( 0.000 -16.420 0.000) 16.420 1.937 ( 0.000 16.420 0.000) 16.420 1.971 ( 0.000 -5.028 0.000) 5.028 1.971 ( 0.000 5.028 0.000) 5.028 2.002 ( 0.000 -10.321 0.000) 10.321 2.002 ( 0.000 10.321 0.000) 10.321 2.203 ( 0.000 -4.874 0.000) 4.874 2.203 ( 0.000 4.874 0.000) 4.874 2.217 ( 0.000 -0.786 0.000) 0.786 2.217 ( 0.000 0.786 0.000) 0.786 2.368 ( 0.000 -3.193 0.000) 3.193 2.368 ( 0.000 3.193 0.000) 3.193 2.453 ( 0.000 -10.891 0.000) 10.891 2.453 ( 0.000 10.891 0.000) 10.891 2.714 ( 0.000 -3.568 0.000) 3.568 2.714 ( 0.000 3.568 0.000) 3.568 2.801 ( 0.000 -2.236 0.000) 2.236 2.801 ( 0.000 2.236 0.000) 2.236 3.398 ( 0.000 -0.038 0.000) 0.038 3.398 ( 0.000 0.038 0.000) 0.038 3.467 ( 0.000 -0.589 0.000) 0.589 3.467 ( 0.000 0.589 0.000) 0.589 3.650 ( 0.000 -0.954 0.000) 0.954 3.650 ( 0.000 0.954 0.000) 0.954 3.673 ( 0.000 -1.849 0.000) 1.849 3.673 ( 0.000 1.849 0.000) 1.849 3.776 ( 0.000 -1.431 0.000) 1.431 3.776 ( 0.000 1.431 0.000) 1.431 3.928 ( 0.000 -4.594 0.000) 4.594 3.928 ( 0.000 4.594 0.000) 4.594 4.956 ( 0.000 -6.549 0.000) 6.549 4.956 ( 0.000 6.549 0.000) 6.549 5.017 ( 0.000 -2.949 0.000) 2.949 5.017 ( 0.000 2.949 0.000) 2.949 5.123 ( 0.000 -4.108 0.000) 4.108 5.123 ( 0.000 4.108 0.000) 4.108 5.355 ( 0.000 -3.798 0.000) 3.798 5.355 ( 0.000 3.798 0.000) 3.798 5.863 ( 0.000 -2.352 0.000) 2.352 5.863 ( 0.000 2.352 0.000) 2.352 5.890 ( 0.000 -3.165 0.000) 3.165 5.890 ( 0.000 3.165 0.000) 3.165 ======================= Grid point 23 (14/44) ======================= q-point: ( 0.14 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.515 ( 4.032 -3.688 0.318) 5.473 0.515 ( 4.032 3.688 0.318) 5.473 0.529 ( 1.896 -1.656 -0.064) 2.518 0.529 ( 1.896 1.656 -0.064) 2.518 0.708 ( -3.057 -0.486 -1.080) 3.279 0.708 ( -3.057 0.486 -1.080) 3.279 0.755 ( 0.590 -4.862 3.747) 6.166 0.755 ( 0.590 4.862 3.747) 6.166 0.866 ( -3.941 -2.004 -0.516) 4.452 0.866 ( -3.941 2.004 -0.516) 4.452 0.931 ( 0.396 -1.595 -0.389) 1.689 0.931 ( 0.396 1.595 -0.389) 1.689 0.953 ( -1.611 -3.576 0.697) 3.984 0.953 ( -1.611 3.576 0.697) 3.984 1.020 ( -0.077 -2.063 -2.187) 3.007 1.020 ( -0.077 2.063 -2.187) 3.007 1.060 ( 0.360 -4.189 1.885) 4.607 1.060 ( 0.360 4.189 1.885) 4.607 1.153 ( -2.845 -2.437 0.211) 3.752 1.153 ( -2.845 2.437 0.211) 3.752 1.215 ( -2.577 -1.934 -0.181) 3.227 1.215 ( -2.577 1.934 -0.181) 3.227 1.292 ( 1.453 -3.020 -3.953) 5.183 1.292 ( 1.453 3.020 -3.953) 5.183 1.349 ( 1.267 -3.060 3.565) 4.866 1.349 ( 1.267 3.060 3.565) 4.866 1.476 ( -0.806 -9.627 -0.407) 9.669 1.476 ( -0.806 9.627 -0.407) 9.669 1.744 ( -0.635 -7.499 -0.997) 7.592 1.744 ( -0.635 7.499 -0.997) 7.592 1.847 ( -7.203 -8.089 -5.906) 12.337 1.847 ( -7.203 8.089 -5.906) 12.337 1.987 ( -0.512 -4.509 5.441) 7.085 1.987 ( -0.512 4.509 5.441) 7.085 2.085 ( 5.978 -6.886 -0.337) 9.125 2.085 ( 5.978 6.886 -0.337) 9.125 2.168 ( -1.483 -0.995 2.561) 3.123 2.168 ( -1.483 0.995 2.561) 3.123 2.259 ( 6.398 -6.815 -0.025) 9.348 2.259 ( 6.398 6.815 -0.025) 9.348 2.402 ( 2.839 -3.517 0.671) 4.570 2.402 ( 2.839 3.517 0.671) 4.570 2.596 ( 7.458 -6.376 -4.585) 10.830 2.596 ( 7.458 6.376 -4.585) 10.830 2.677 ( -0.717 -4.645 -0.116) 4.701 2.677 ( -0.717 4.645 -0.116) 4.701 2.785 ( -1.160 -2.466 2.243) 3.530 2.785 ( -1.160 2.466 2.243) 3.530 3.412 ( 0.768 -0.903 0.734) 1.394 3.412 ( 0.768 0.903 0.734) 1.394 3.467 ( -0.258 -1.108 -0.514) 1.249 3.467 ( -0.258 1.108 -0.514) 1.249 3.635 ( -1.270 -0.469 -0.188) 1.367 3.635 ( -1.270 0.469 -0.188) 1.367 3.661 ( -1.146 -1.389 -1.413) 2.289 3.661 ( -1.146 1.389 -1.413) 2.289 3.761 ( -2.185 -1.658 2.846) 3.952 3.761 ( -2.185 1.658 2.846) 3.952 3.888 ( -2.998 -3.829 -1.306) 5.035 3.888 ( -2.998 3.829 -1.306) 5.035 4.955 ( -0.127 -6.032 0.103) 6.034 4.955 ( -0.127 6.032 0.103) 6.034 5.015 ( 0.106 -4.189 -1.440) 4.430 5.015 ( 0.106 4.189 -1.440) 4.430 5.117 ( -1.243 -3.042 3.132) 4.539 5.117 ( -1.243 3.042 3.132) 4.539 5.355 ( 0.399 -4.634 -1.892) 5.021 5.355 ( 0.399 4.634 -1.892) 5.021 5.812 ( -4.759 -2.595 0.087) 5.421 5.812 ( -4.759 2.595 0.087) 5.421 5.844 ( -4.226 -3.666 0.054) 5.594 5.844 ( -4.226 3.666 0.054) 5.594 ======================= Grid point 25 (15/44) ======================= q-point: ( 0.29 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.560 ( 1.612 -1.056 0.127) 1.931 0.560 ( 1.612 1.056 0.127) 1.931 0.624 ( 5.526 -1.541 0.215) 5.741 0.624 ( 5.526 1.541 0.215) 5.741 0.693 ( 2.544 -1.068 -0.844) 2.885 0.693 ( 2.544 1.068 -0.844) 2.885 0.722 ( -3.582 -4.608 -1.924) 6.146 0.722 ( -3.582 4.608 -1.924) 6.146 0.829 ( -2.675 -1.811 4.225) 5.319 0.829 ( -2.675 1.811 4.225) 5.319 0.927 ( -2.230 -1.345 -0.891) 2.752 0.927 ( -2.230 1.345 -0.891) 2.752 0.949 ( 0.697 -1.362 1.752) 2.326 0.949 ( 0.697 1.362 1.752) 2.326 0.981 ( -0.564 -2.156 -1.064) 2.469 0.981 ( -0.564 2.156 -1.064) 2.469 1.048 ( -2.900 -6.252 1.185) 6.993 1.048 ( -2.900 6.252 1.185) 6.993 1.081 ( -3.696 -3.898 -1.330) 5.534 1.081 ( -3.696 3.898 -1.330) 5.534 1.163 ( -1.834 -0.964 -0.196) 2.081 1.163 ( -1.834 0.964 -0.196) 2.081 1.246 ( -2.932 -3.392 -0.808) 4.555 1.246 ( -2.932 3.392 -0.808) 4.556 1.372 ( 0.929 -6.870 4.830) 8.449 1.372 ( 0.929 6.870 4.830) 8.449 1.533 ( 0.166 -1.777 -4.172) 4.538 1.533 ( 0.166 1.777 -4.172) 4.538 1.665 ( 1.579 -6.807 -1.868) 7.234 1.665 ( 1.579 6.807 -1.868) 7.234 1.791 ( 1.205 -6.185 -3.714) 7.314 1.791 ( 1.205 6.185 -3.714) 7.314 2.049 ( 1.409 -2.104 7.835) 8.234 2.049 ( 1.409 2.104 7.835) 8.234 2.128 ( 0.865 -1.909 -0.845) 2.260 2.128 ( 0.865 1.909 -0.845) 2.260 2.171 ( -0.772 -2.078 3.095) 3.807 2.171 ( -0.772 2.078 3.095) 3.807 2.340 ( -1.214 -1.752 -4.795) 5.247 2.340 ( -1.214 1.752 -4.795) 5.247 2.492 ( 4.126 -3.049 -2.520) 5.716 2.492 ( 4.126 3.049 -2.520) 5.716 2.607 ( 7.103 -6.837 -0.159) 9.860 2.607 ( 7.103 6.837 -0.159) 9.860 2.761 ( 0.744 -4.121 3.223) 5.284 2.761 ( 0.744 4.121 3.223) 5.284 2.827 ( 4.727 -1.197 -0.255) 4.883 2.827 ( 4.727 1.197 -0.255) 4.883 3.426 ( -0.540 -2.463 0.152) 2.526 3.426 ( -0.540 2.463 0.152) 2.526 3.434 ( -2.077 -1.999 -0.528) 2.931 3.434 ( -2.077 1.999 -0.528) 2.931 3.550 ( -5.143 -1.776 -1.693) 5.699 3.550 ( -5.143 1.776 -1.693) 5.699 3.646 ( -0.460 -1.029 -0.678) 1.316 3.646 ( -0.460 1.029 -0.678) 1.316 3.739 ( -2.368 -2.215 3.544) 4.804 3.739 ( -2.368 2.215 3.544) 4.804 3.820 ( -2.207 -2.370 -1.319) 3.497 3.820 ( -2.207 2.370 -1.319) 3.497 4.953 ( -0.038 -4.706 -0.040) 4.706 4.953 ( -0.038 4.706 -0.040) 4.706 4.995 ( -1.379 -4.298 0.103) 4.515 4.995 ( -1.379 4.298 0.103) 4.515 5.140 ( 1.936 -2.489 1.134) 3.351 5.140 ( 1.936 2.489 1.134) 3.351 5.332 ( -1.249 -6.368 -1.747) 6.721 5.332 ( -1.249 6.368 -1.747) 6.721 5.706 ( -5.129 -2.865 -0.030) 5.875 5.706 ( -5.129 2.865 -0.030) 5.875 5.742 ( -5.730 -4.261 0.549) 7.162 5.742 ( -5.730 4.261 0.549) 7.162 ======================= Grid point 27 (16/44) ======================= q-point: ( 0.43 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.602 ( 2.673 -2.092 -0.729) 3.471 0.602 ( 2.673 2.092 -0.729) 3.471 0.644 ( -0.831 -1.041 -1.635) 2.109 0.644 ( -0.831 1.041 -1.635) 2.109 0.731 ( 1.636 -1.874 0.027) 2.488 0.731 ( 1.636 1.874 0.027) 2.488 0.754 ( 1.300 -4.664 0.641) 4.885 0.754 ( 1.300 4.664 0.641) 4.885 0.802 ( 0.509 -0.587 0.493) 0.921 0.802 ( 0.509 0.587 0.493) 0.921 0.844 ( -1.644 -3.357 -0.762) 3.815 0.844 ( -1.644 3.357 -0.762) 3.815 0.925 ( -3.605 -3.484 2.179) 5.467 0.925 ( -3.605 3.484 2.179) 5.467 0.945 ( -4.283 -3.926 -3.528) 6.798 0.945 ( -4.283 3.926 -3.528) 6.798 1.010 ( 0.248 -3.892 -0.093) 3.901 1.010 ( 0.248 3.892 -0.093) 3.901 1.030 ( -0.540 -5.480 0.257) 5.513 1.030 ( -0.540 5.480 0.257) 5.513 1.163 ( 1.108 -0.885 0.891) 1.674 1.163 ( 1.108 0.885 0.891) 1.674 1.196 ( -2.103 -0.691 0.606) 2.295 1.196 ( -2.103 0.691 0.606) 2.295 1.467 ( 2.670 -4.358 6.172) 8.013 1.467 ( 2.670 4.358 6.172) 8.013 1.495 ( -0.486 -1.758 -0.756) 1.974 1.495 ( -0.486 1.758 -0.756) 1.974 1.712 ( 2.917 -8.994 -2.172) 9.701 1.712 ( 2.917 8.994 -2.172) 9.701 1.762 ( -1.259 -7.554 -3.776) 8.538 1.762 ( -1.259 7.554 -3.776) 8.538 2.119 ( 0.987 -1.520 1.202) 2.175 2.119 ( 0.987 1.520 1.202) 2.175 2.129 ( -0.043 -1.775 -0.613) 1.879 2.129 ( -0.043 1.775 -0.613) 1.879 2.196 ( 0.895 -3.803 2.594) 4.689 2.196 ( 0.895 3.803 2.594) 4.689 2.239 ( -3.112 -5.246 -1.946) 6.403 2.239 ( -3.112 5.246 -1.946) 6.403 2.573 ( 5.528 -5.791 -0.106) 8.007 2.573 ( 5.528 5.791 -0.106) 8.007 2.676 ( -3.424 -5.086 0.646) 6.166 2.676 ( -3.424 5.086 0.646) 6.166 2.848 ( 5.272 -5.209 2.011) 7.680 2.848 ( 5.272 5.209 2.011) 7.680 2.890 ( 2.192 -2.499 -2.308) 4.047 2.890 ( 2.192 2.499 -2.308) 4.047 3.371 ( -2.404 -1.583 -0.021) 2.879 3.371 ( -2.404 1.583 -0.021) 2.879 3.383 ( -3.191 -4.601 -0.077) 5.600 3.383 ( -3.191 4.601 -0.077) 5.600 3.514 ( 2.396 -1.471 -0.193) 2.818 3.514 ( 2.396 1.471 -0.193) 2.818 3.589 ( -4.380 -2.694 0.051) 5.142 3.589 ( -4.380 2.694 0.051) 5.142 3.745 ( 1.046 -1.474 0.687) 1.933 3.745 ( 1.046 1.474 0.687) 1.933 3.779 ( -1.480 -1.024 -0.464) 1.859 3.779 ( -1.480 1.024 -0.464) 1.859 4.956 ( 0.354 -3.133 0.029) 3.153 4.956 ( 0.354 3.133 0.029) 3.153 4.970 ( -1.088 -2.367 0.117) 2.608 4.970 ( -1.088 2.367 0.117) 2.608 5.205 ( 3.864 -4.482 0.040) 5.918 5.205 ( 3.864 4.482 0.040) 5.918 5.280 ( -3.154 -6.635 -0.417) 7.359 5.280 ( -3.154 6.635 -0.417) 7.359 5.631 ( -1.889 -1.753 -0.127) 2.580 5.631 ( -1.889 1.753 -0.127) 2.580 5.652 ( -2.992 -2.859 0.350) 4.153 5.652 ( -2.992 2.859 0.350) 4.153 ======================= Grid point 49 (17/44) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.175 ( 0.013 0.000 9.952) 9.952 0.192 ( 1.331 0.000 10.309) 10.395 0.344 ( -0.476 0.000 -5.443) 5.463 0.355 ( 0.118 0.000 -9.113) 9.114 0.461 ( -1.583 0.000 23.951) 24.003 0.496 ( 0.347 0.000 2.132) 2.161 0.571 ( -0.489 0.000 -6.342) 6.361 0.720 ( -0.903 0.000 3.954) 4.056 0.787 ( -0.258 0.000 0.057) 0.264 0.809 ( 0.303 0.000 -10.208) 10.213 0.881 ( 0.403 0.000 -1.069) 1.143 0.895 ( 0.190 0.000 5.514) 5.517 0.932 ( -0.169 0.000 1.178) 1.190 0.973 ( -0.270 0.000 -0.494) 0.563 0.987 ( 0.487 0.000 -6.869) 6.887 1.061 ( -0.580 0.000 4.220) 4.260 1.074 ( 0.170 0.000 -4.164) 4.167 1.081 ( 0.031 0.000 1.415) 1.415 1.120 ( -0.491 0.000 -4.664) 4.690 1.127 ( 1.052 0.000 -4.187) 4.317 1.181 ( 0.027 0.000 7.348) 7.348 1.195 ( 0.055 0.000 2.604) 2.604 1.213 ( 0.160 0.000 1.864) 1.871 1.221 ( 0.178 0.000 1.674) 1.683 1.253 ( -0.248 0.000 -1.749) 1.767 1.380 ( -0.186 0.000 1.997) 2.006 1.381 ( 0.028 0.000 -6.167) 6.167 1.454 ( 0.536 0.000 -10.290) 10.304 1.711 ( 0.201 0.000 7.415) 7.417 1.856 ( -0.172 0.000 -6.981) 6.983 1.898 ( -0.281 0.000 6.028) 6.035 1.979 ( 0.296 0.000 11.646) 11.650 2.003 ( 0.062 0.000 -4.493) 4.493 2.068 ( 0.056 0.000 6.374) 6.374 2.122 ( -0.045 0.000 -2.500) 2.501 2.171 ( 0.109 0.000 -6.002) 6.003 2.205 ( 0.261 0.000 0.820) 0.860 2.226 ( -0.329 0.000 -1.323) 1.363 2.296 ( -0.355 0.000 4.793) 4.806 2.325 ( 0.476 0.000 3.547) 3.579 2.404 ( 0.417 0.000 -4.585) 4.604 2.419 ( -0.710 0.000 -7.808) 7.840 2.639 ( -0.035 0.000 2.621) 2.621 2.677 ( 0.069 0.000 2.458) 2.459 2.724 ( -0.115 0.000 -3.517) 3.519 2.739 ( -0.026 0.000 -1.598) 1.598 2.988 ( 0.011 0.000 4.781) 4.781 3.064 ( -0.007 0.000 -3.160) 3.160 3.297 ( -0.280 0.000 0.317) 0.422 3.305 ( 0.219 0.000 -0.460) 0.509 3.347 ( 0.412 0.000 0.394) 0.570 3.352 ( -0.303 0.000 -0.005) 0.304 3.441 ( 0.097 0.000 3.162) 3.164 3.498 ( -0.140 0.000 -2.456) 2.460 3.531 ( -0.022 0.000 1.016) 1.016 3.553 ( 0.127 0.000 -1.171) 1.178 3.691 ( 0.183 0.000 2.764) 2.770 3.750 ( -0.230 0.000 -3.111) 3.120 4.245 ( -0.143 0.000 2.402) 2.406 4.289 ( 0.159 0.000 -1.981) 1.987 4.826 ( 0.256 0.000 0.824) 0.863 4.843 ( -0.235 0.000 -0.916) 0.946 4.871 ( 0.011 0.000 0.072) 0.073 4.871 ( -0.015 0.000 0.001) 0.015 5.364 ( 0.440 0.000 0.269) 0.516 5.369 ( -0.245 0.000 -0.281) 0.372 5.484 ( -1.647 0.000 2.629) 3.102 5.536 ( 1.227 0.000 -2.558) 2.837 5.552 ( 0.052 0.000 2.509) 2.510 5.602 ( -0.024 0.000 -2.419) 2.419 5.985 ( -0.011 0.000 0.277) 0.278 5.990 ( 0.127 0.000 -0.274) 0.302 ======================= Grid point 50 (18/44) ======================= q-point: ( 0.14 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.333 ( 5.446 0.000 8.343) 9.963 0.351 ( 7.038 0.000 -5.942) 9.211 0.382 ( 9.246 0.000 3.906) 10.037 0.392 ( 7.873 0.000 -4.366) 9.002 0.538 ( 2.531 0.000 2.863) 3.822 0.552 ( 2.637 0.000 -2.582) 3.691 0.692 ( 5.191 0.000 9.247) 10.604 0.731 ( 3.875 0.000 -9.533) 10.291 0.797 ( 0.460 0.000 0.465) 0.654 0.799 ( 1.790 0.000 0.162) 1.797 0.886 ( -0.486 0.000 2.380) 2.429 0.892 ( -0.439 0.000 -1.436) 1.501 0.943 ( -3.087 0.000 5.628) 6.419 0.968 ( -2.341 0.000 -5.672) 6.136 0.993 ( 2.191 0.000 -1.870) 2.880 0.997 ( 0.544 0.000 1.398) 1.500 1.080 ( -0.187 0.000 3.473) 3.478 1.100 ( -0.199 0.000 -2.244) 2.253 1.103 ( 1.908 0.000 4.057) 4.484 1.128 ( 3.239 0.000 -5.544) 6.421 1.233 ( 0.922 0.000 -0.376) 0.996 1.234 ( 1.191 0.000 0.440) 1.270 1.265 ( 3.697 0.000 1.415) 3.958 1.269 ( 3.721 0.000 -0.728) 3.792 1.340 ( 6.024 0.000 7.753) 9.819 1.363 ( 5.592 0.000 -8.789) 10.417 1.385 ( -0.009 0.000 2.355) 2.355 1.408 ( 0.664 0.000 -3.770) 3.828 1.686 ( -7.214 0.000 10.654) 12.867 1.709 ( -7.149 0.000 -10.823) 12.971 1.900 ( -5.646 0.000 7.913) 9.721 1.923 ( -5.353 0.000 -7.392) 9.127 2.074 ( -1.752 0.000 -1.684) 2.430 2.074 ( -0.985 0.000 1.729) 1.990 2.107 ( 1.174 0.000 3.383) 3.581 2.114 ( 0.034 0.000 -2.921) 2.922 2.181 ( -2.050 0.000 2.557) 3.277 2.195 ( -1.505 0.000 -2.832) 3.207 2.355 ( 4.484 0.000 7.756) 8.959 2.375 ( 4.164 0.000 -7.635) 8.697 2.440 ( 3.822 0.000 4.759) 6.104 2.444 ( 3.427 0.000 -4.497) 5.654 2.630 ( -4.453 0.000 0.868) 4.536 2.635 ( -4.559 0.000 -0.272) 4.567 2.700 ( -0.416 0.000 2.377) 2.413 2.704 ( 0.086 0.000 -2.736) 2.737 2.897 ( -10.025 0.000 1.940) 10.211 2.906 ( -10.073 0.000 -1.964) 10.263 3.382 ( 5.274 0.000 1.103) 5.388 3.395 ( 5.634 0.000 -0.909) 5.707 3.414 ( 4.539 0.000 -0.211) 4.543 3.423 ( 4.783 0.000 -0.034) 4.783 3.514 ( 2.624 0.000 0.628) 2.699 3.515 ( 3.239 0.000 -0.885) 3.358 3.537 ( 0.660 0.000 -0.895) 1.112 3.539 ( 2.246 0.000 0.361) 2.275 3.711 ( -1.019 0.000 -1.774) 2.046 3.716 ( -0.246 0.000 1.752) 1.769 4.136 ( -9.224 0.000 6.581) 11.331 4.159 ( -8.538 0.000 -5.612) 10.217 4.841 ( 0.721 0.000 -1.135) 1.345 4.849 ( 1.314 0.000 1.173) 1.761 4.878 ( 0.573 0.000 0.311) 0.652 4.880 ( 0.609 0.000 -0.490) 0.782 5.272 ( -4.687 0.000 0.936) 4.779 5.278 ( -4.242 0.000 -0.747) 4.307 5.514 ( -2.642 0.000 8.870) 9.255 5.557 ( -2.035 0.000 -7.518) 7.788 5.570 ( -0.404 0.000 2.445) 2.478 5.582 ( -0.312 0.000 -3.852) 3.865 5.962 ( -1.279 0.000 -5.024) 5.185 5.968 ( 0.272 0.000 5.447) 5.454 ======================= Grid point 51 (19/44) ======================= q-point: ( 0.29 0.00 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.484 ( 6.856 0.000 -0.902) 6.916 0.496 ( 4.235 0.000 5.583) 7.008 0.536 ( 4.474 0.000 -0.433) 4.495 0.547 ( 6.849 0.000 1.611) 7.036 0.618 ( 4.759 0.000 1.064) 4.877 0.625 ( 5.188 0.000 -0.674) 5.232 0.756 ( -0.984 0.000 0.614) 1.160 0.769 ( -0.013 0.000 0.481) 0.481 0.811 ( 1.086 0.000 -1.645) 1.971 0.812 ( -3.098 0.000 0.508) 3.139 0.823 ( -1.223 0.000 -6.778) 6.887 0.907 ( -0.925 0.000 2.200) 2.387 0.925 ( 3.282 0.000 -0.362) 3.302 0.927 ( 4.449 0.000 2.519) 5.112 0.989 ( -0.107 0.000 -7.367) 7.368 1.073 ( -0.124 0.000 -0.321) 0.345 1.079 ( 1.818 0.000 4.044) 4.434 1.097 ( 0.621 0.000 3.320) 3.378 1.146 ( 1.479 0.000 -2.768) 3.138 1.178 ( -1.071 0.000 3.148) 3.326 1.252 ( 0.666 0.000 -0.639) 0.924 1.254 ( 1.303 0.000 0.120) 1.309 1.313 ( 1.579 0.000 -0.254) 1.599 1.318 ( 1.670 0.000 -1.222) 2.070 1.412 ( 0.138 0.000 -3.488) 3.491 1.462 ( 7.193 0.000 -0.223) 7.196 1.484 ( 10.342 0.000 -3.655) 10.969 1.491 ( -3.836 0.000 -4.201) 5.689 1.583 ( 9.087 0.000 4.562) 10.168 1.626 ( -6.079 0.000 9.490) 11.270 1.742 ( -4.140 0.000 -3.592) 5.481 1.792 ( -9.219 0.000 5.304) 10.636 2.032 ( -1.991 0.000 -4.472) 4.895 2.064 ( 0.424 0.000 1.515) 1.573 2.102 ( -1.315 0.000 -3.321) 3.572 2.125 ( 0.752 0.000 1.757) 1.911 2.147 ( -0.606 0.000 -3.559) 3.610 2.209 ( 0.897 0.000 6.266) 6.330 2.397 ( 2.399 0.000 -5.271) 5.791 2.442 ( -4.350 0.000 -1.828) 4.719 2.442 ( -4.022 0.000 1.999) 4.491 2.483 ( -1.325 0.000 3.418) 3.666 2.532 ( -1.263 0.000 -1.142) 1.703 2.532 ( -2.564 0.000 -1.052) 2.771 2.646 ( -10.682 0.000 -3.288) 11.176 2.707 ( -8.576 0.000 4.004) 9.465 2.716 ( 0.706 0.000 -4.432) 4.488 2.783 ( 3.512 0.000 3.390) 4.881 3.457 ( 2.498 0.000 0.195) 2.505 3.460 ( 1.971 0.000 1.400) 2.418 3.511 ( 4.345 0.000 0.660) 4.395 3.512 ( 0.679 0.000 -0.583) 0.895 3.522 ( 0.117 0.000 0.165) 0.202 3.525 ( 3.995 0.000 -0.182) 3.999 3.627 ( 3.452 0.000 1.205) 3.656 3.629 ( 3.976 0.000 -0.425) 3.998 3.693 ( -0.659 0.000 0.988) 1.188 3.699 ( -1.736 0.000 -0.585) 1.832 3.981 ( -3.269 0.000 -5.781) 6.642 4.013 ( -6.966 0.000 3.059) 7.608 4.850 ( 1.132 0.000 -1.436) 1.829 4.887 ( 1.407 0.000 -0.040) 1.408 4.889 ( 0.614 0.000 0.123) 0.626 4.898 ( 0.930 0.000 1.298) 1.597 5.216 ( -1.749 0.000 0.516) 1.823 5.223 ( -1.107 0.000 -0.619) 1.268 5.381 ( -5.804 0.000 -7.847) 9.760 5.472 ( -8.921 0.000 9.745) 13.212 5.552 ( -0.397 0.000 -1.566) 1.615 5.569 ( -1.090 0.000 1.295) 1.693 5.917 ( 1.585 0.000 -5.066) 5.308 6.035 ( 0.440 0.000 3.755) 3.781 ======================= Grid point 52 (20/44) ======================= q-point: ( 0.43 0.00 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.587 ( 1.913 0.000 1.799) 2.626 0.591 ( 4.492 0.000 0.089) 4.492 0.612 ( 3.933 0.000 3.206) 5.075 0.628 ( 1.447 0.000 2.086) 2.538 0.639 ( -2.246 0.000 -0.943) 2.436 0.695 ( -2.014 0.000 1.688) 2.628 0.703 ( -5.082 0.000 4.076) 6.514 0.718 ( -3.259 0.000 0.532) 3.302 0.810 ( 5.434 0.000 -1.151) 5.555 0.827 ( 5.252 0.000 -5.737) 7.778 0.860 ( 3.205 0.000 -4.175) 5.264 0.896 ( -1.461 0.000 -6.732) 6.889 0.914 ( 0.442 0.000 -3.474) 3.502 0.956 ( -1.654 0.000 -0.308) 1.683 1.037 ( 3.061 0.000 0.347) 3.081 1.071 ( 0.160 0.000 -0.618) 0.638 1.087 ( -0.501 0.000 -0.218) 0.547 1.123 ( -1.817 0.000 1.105) 2.127 1.193 ( 1.496 0.000 4.278) 4.533 1.196 ( 0.617 0.000 6.182) 6.213 1.250 ( -0.653 0.000 -2.530) 2.612 1.253 ( 0.269 0.000 -1.134) 1.165 1.331 ( 0.774 0.000 0.022) 0.775 1.339 ( 0.977 0.000 -0.544) 1.118 1.366 ( 3.262 0.000 -0.683) 3.333 1.455 ( 2.512 0.000 -1.354) 2.854 1.501 ( -9.270 0.000 6.792) 11.492 1.544 ( -5.882 0.000 4.766) 7.570 1.712 ( 4.650 0.000 -1.445) 4.869 1.730 ( 1.904 0.000 -0.397) 1.945 1.757 ( 4.805 0.000 -1.074) 4.923 1.765 ( 9.229 0.000 -2.298) 9.511 1.965 ( 3.480 0.000 -5.668) 6.651 2.056 ( 2.237 0.000 -3.212) 3.914 2.083 ( -0.198 0.000 0.121) 0.232 2.119 ( -0.252 0.000 -1.200) 1.226 2.165 ( -3.443 0.000 6.112) 7.015 2.218 ( -13.528 0.000 1.644) 13.627 2.279 ( 0.619 0.000 2.741) 2.810 2.347 ( -5.107 0.000 4.188) 6.605 2.395 ( 0.452 0.000 -4.603) 4.625 2.433 ( -1.066 0.000 -3.317) 3.484 2.454 ( -4.066 0.000 -0.878) 4.160 2.465 ( -2.171 0.000 -1.168) 2.465 2.576 ( 2.371 0.000 4.536) 5.118 2.630 ( -3.840 0.000 5.845) 6.993 2.741 ( 4.680 0.000 -6.836) 8.284 2.821 ( -1.010 0.000 -3.512) 3.654 3.497 ( 0.784 0.000 1.288) 1.508 3.501 ( 0.430 0.000 1.321) 1.389 3.525 ( 1.050 0.000 0.455) 1.145 3.527 ( 0.231 0.000 0.100) 0.252 3.581 ( 1.535 0.000 1.520) 2.160 3.590 ( 1.883 0.000 0.498) 1.947 3.664 ( -0.347 0.000 -0.604) 0.697 3.670 ( 0.197 0.000 -0.006) 0.197 3.670 ( 0.645 0.000 1.324) 1.473 3.689 ( -0.762 0.000 1.915) 2.061 3.916 ( -3.289 0.000 -0.967) 3.428 3.925 ( 0.593 0.000 -4.617) 4.654 4.863 ( 1.025 0.000 -0.844) 1.328 4.898 ( -0.003 0.000 -0.561) 0.561 4.906 ( 0.628 0.000 0.487) 0.795 4.918 ( 0.182 0.000 -0.607) 0.633 5.207 ( 0.416 0.000 0.482) 0.637 5.233 ( 2.144 0.000 0.605) 2.228 5.263 ( -1.447 0.000 -2.133) 2.578 5.343 ( -8.649 0.000 4.732) 9.859 5.543 ( 0.308 0.000 -0.526) 0.610 5.553 ( -0.945 0.000 0.255) 0.979 5.943 ( 2.631 0.000 -0.476) 2.673 6.030 ( -1.681 0.000 -0.826) 1.873 ======================= Grid point 53 (21/44) ======================= q-point: (-0.43 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.582 ( -4.754 0.000 0.716) 4.807 0.600 ( -1.161 0.000 0.115) 1.167 0.622 ( 0.962 0.000 -0.351) 1.024 0.646 ( -1.175 0.000 1.023) 1.558 0.653 ( -4.504 0.000 6.546) 7.946 0.711 ( 4.589 0.000 0.502) 4.617 0.720 ( 0.776 0.000 -1.848) 2.004 0.736 ( 2.058 0.000 4.387) 4.846 0.765 ( -1.685 0.000 -5.661) 5.906 0.816 ( -4.607 0.000 -0.712) 4.662 0.842 ( -2.220 0.000 0.204) 2.230 0.850 ( 2.013 0.000 -7.793) 8.049 0.897 ( -0.774 0.000 -1.448) 1.642 0.952 ( 1.959 0.000 -0.239) 1.974 1.035 ( -2.810 0.000 -0.387) 2.836 1.067 ( -1.202 0.000 1.007) 1.568 1.077 ( 0.562 0.000 -0.715) 0.909 1.130 ( 2.058 0.000 0.479) 2.113 1.228 ( -1.292 0.000 2.849) 3.128 1.235 ( -0.703 0.000 -0.745) 1.024 1.237 ( 0.897 0.000 -0.586) 1.072 1.247 ( -0.497 0.000 3.262) 3.300 1.331 ( -1.066 0.000 0.212) 1.087 1.332 ( -5.738 0.000 0.064) 5.738 1.342 ( -1.300 0.000 -1.159) 1.741 1.458 ( -2.978 0.000 -0.307) 2.994 1.553 ( 10.593 0.000 3.190) 11.063 1.574 ( 8.733 0.000 1.833) 8.923 1.707 ( -7.630 0.000 1.253) 7.732 1.733 ( -2.433 0.000 -0.013) 2.433 1.735 ( -6.976 0.000 -2.917) 7.561 1.749 ( -2.886 0.000 -1.302) 3.166 1.931 ( -5.220 0.000 -2.584) 5.825 2.034 ( -4.226 0.000 -1.494) 4.482 2.085 ( 0.346 0.000 -0.180) 0.390 2.113 ( 0.195 0.000 -0.221) 0.294 2.191 ( 7.637 0.000 1.648) 7.813 2.238 ( 15.200 0.000 1.971) 15.327 2.310 ( -1.602 0.000 4.160) 4.458 2.361 ( -3.275 0.000 -4.696) 5.725 2.376 ( 4.322 0.000 2.544) 5.015 2.410 ( -0.583 0.000 -2.612) 2.676 2.446 ( 2.976 0.000 -0.469) 3.013 2.452 ( 4.095 0.000 -0.891) 4.191 2.615 ( -2.700 0.000 5.673) 6.283 2.676 ( 3.465 0.000 4.603) 5.762 2.698 ( -5.310 0.000 -7.576) 9.252 2.780 ( 2.982 0.000 -3.078) 4.285 3.509 ( -0.132 0.000 0.327) 0.352 3.510 ( -0.139 0.000 1.010) 1.019 3.524 ( -0.929 0.000 -0.590) 1.101 3.525 ( -1.107 0.000 0.599) 1.258 3.587 ( -2.300 0.000 1.417) 2.702 3.595 ( -1.929 0.000 0.166) 1.936 3.659 ( -0.110 0.000 -0.084) 0.139 3.667 ( -0.322 0.000 0.297) 0.438 3.692 ( -0.196 0.000 0.559) 0.592 3.704 ( 1.277 0.000 1.063) 1.662 3.869 ( -0.983 0.000 -0.867) 1.311 3.927 ( 3.571 0.000 -2.646) 4.444 4.873 ( -1.234 0.000 -1.722) 2.118 4.877 ( 0.306 0.000 0.661) 0.729 4.908 ( -0.687 0.000 0.054) 0.689 4.916 ( 0.114 0.000 0.185) 0.218 5.217 ( -0.509 0.000 -0.460) 0.686 5.230 ( -2.672 0.000 1.710) 3.172 5.241 ( 0.697 0.000 -0.251) 0.741 5.382 ( 9.710 0.000 1.125) 9.775 5.539 ( -0.488 0.000 -0.152) 0.511 5.556 ( 1.127 0.000 -0.012) 1.128 5.964 ( -3.527 0.000 -2.764) 4.481 6.001 ( 2.392 0.000 2.006) 3.122 ======================= Grid point 54 (22/44) ======================= q-point: (-0.29 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.474 ( -8.474 0.000 1.481) 8.602 0.544 ( -6.563 0.000 -0.085) 6.564 0.563 ( -4.636 0.000 -2.348) 5.197 0.591 ( -3.467 0.000 2.986) 4.576 0.607 ( -8.402 0.000 -1.958) 8.627 0.634 ( -0.369 0.000 -0.006) 0.369 0.697 ( -2.946 0.000 1.340) 3.236 0.777 ( -0.357 0.000 0.094) 0.369 0.803 ( -0.947 0.000 -2.680) 2.843 0.814 ( 2.642 0.000 0.109) 2.645 0.830 ( 3.783 0.000 -0.489) 3.815 0.860 ( 4.627 0.000 2.756) 5.385 0.919 ( -4.189 0.000 0.154) 4.192 0.928 ( 3.529 0.000 -0.547) 3.571 0.966 ( -3.078 0.000 -0.857) 3.195 1.059 ( -1.840 0.000 -0.584) 1.930 1.067 ( -2.579 0.000 3.283) 4.175 1.103 ( -1.624 0.000 0.928) 1.871 1.181 ( -3.144 0.000 -2.668) 4.124 1.225 ( -1.123 0.000 1.824) 2.142 1.249 ( -0.433 0.000 -1.931) 1.979 1.265 ( 0.458 0.000 -1.715) 1.775 1.299 ( -2.073 0.000 0.296) 2.094 1.309 ( -2.364 0.000 -0.195) 2.372 1.347 ( 6.072 0.000 3.394) 6.957 1.424 ( -12.274 0.000 0.948) 12.310 1.446 ( 2.062 0.000 -0.602) 2.148 1.465 ( -11.548 0.000 -0.055) 11.548 1.675 ( -3.274 0.000 -3.584) 4.855 1.689 ( -1.752 0.000 2.827) 3.325 1.804 ( 10.500 0.000 -7.386) 12.837 1.854 ( 12.281 0.000 3.759) 12.843 1.943 ( 3.932 0.000 0.549) 3.970 2.021 ( 1.796 0.000 2.456) 3.043 2.075 ( -0.949 0.000 -0.170) 0.964 2.125 ( 0.765 0.000 0.187) 0.787 2.163 ( -7.292 0.000 -1.291) 7.405 2.286 ( -1.628 0.000 0.660) 1.757 2.334 ( -1.449 0.000 -1.293) 1.942 2.418 ( -5.204 0.000 0.548) 5.233 2.475 ( 4.923 0.000 -0.986) 5.021 2.477 ( 7.821 0.000 1.598) 7.982 2.499 ( 2.115 0.000 0.904) 2.300 2.525 ( 2.955 0.000 -0.217) 2.963 2.637 ( 1.690 0.000 -0.678) 1.821 2.658 ( 11.695 0.000 0.841) 11.726 2.766 ( 4.604 0.000 -1.390) 4.809 2.799 ( -0.753 0.000 0.886) 1.163 3.476 ( -3.646 0.000 -0.769) 3.726 3.486 ( -2.407 0.000 -0.929) 2.580 3.501 ( -2.818 0.000 0.848) 2.943 3.512 ( -1.621 0.000 0.308) 1.650 3.518 ( -2.955 0.000 0.330) 2.974 3.529 ( -2.783 0.000 -0.337) 2.803 3.626 ( -3.851 0.000 0.105) 3.853 3.681 ( 0.039 0.000 -3.056) 3.057 3.690 ( 2.223 0.000 0.306) 2.244 3.711 ( -0.414 0.000 -0.624) 0.749 3.860 ( -0.799 0.000 4.343) 4.416 4.045 ( 8.645 0.000 -0.779) 8.680 4.840 ( -1.044 0.000 -0.482) 1.149 4.878 ( -0.895 0.000 0.942) 1.299 4.892 ( -0.859 0.000 -0.045) 0.860 4.913 ( -0.287 0.000 -0.367) 0.466 5.206 ( 0.541 0.000 0.734) 0.912 5.225 ( 1.713 0.000 -0.354) 1.750 5.294 ( 2.797 0.000 1.495) 3.171 5.533 ( -0.194 0.000 0.311) 0.366 5.583 ( 1.667 0.000 -0.258) 1.687 5.614 ( 12.938 0.000 -2.889) 13.257 5.852 ( -6.142 0.000 0.035) 6.143 6.060 ( 1.985 0.000 1.068) 2.254 ======================= Grid point 55 (23/44) ======================= q-point: (-0.14 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.270 ( -12.150 0.000 1.569) 12.251 0.324 ( -13.747 0.000 1.975) 13.888 0.447 ( -6.051 0.000 -2.573) 6.576 0.464 ( -6.305 0.000 -0.870) 6.365 0.490 ( -8.844 0.000 4.225) 9.802 0.569 ( -6.805 0.000 3.874) 7.830 0.626 ( 0.677 0.000 -5.750) 5.790 0.776 ( -0.730 0.000 1.867) 2.005 0.821 ( -3.606 0.000 -1.768) 4.017 0.850 ( 1.982 0.000 -5.244) 5.606 0.855 ( -1.074 0.000 2.539) 2.756 0.863 ( 2.965 0.000 1.938) 3.542 0.880 ( -1.347 0.000 0.650) 1.495 1.000 ( 4.888 0.000 -2.165) 5.345 1.013 ( 5.004 0.000 -1.298) 5.170 1.025 ( -2.097 0.000 1.551) 2.608 1.041 ( -0.638 0.000 4.015) 4.065 1.085 ( -2.902 0.000 -2.905) 4.106 1.124 ( 1.418 0.000 0.265) 1.442 1.179 ( -4.519 0.000 4.950) 6.703 1.204 ( -2.289 0.000 -3.831) 4.463 1.229 ( -2.246 0.000 -1.557) 2.733 1.249 ( -3.662 0.000 1.206) 3.855 1.251 ( -2.879 0.000 -0.183) 2.885 1.296 ( -4.574 0.000 0.679) 4.624 1.355 ( 0.412 0.000 2.083) 2.123 1.431 ( -0.757 0.000 -3.155) 3.244 1.543 ( 6.934 0.000 6.398) 9.435 1.548 ( -1.210 0.000 -12.451) 12.510 1.778 ( 5.060 0.000 8.395) 9.802 1.870 ( 3.976 0.000 -7.949) 8.888 2.008 ( 2.859 0.000 -2.840) 4.030 2.028 ( -7.404 0.000 5.047) 8.961 2.041 ( -2.349 0.000 1.569) 2.825 2.093 ( 7.490 0.000 -0.642) 7.518 2.126 ( 4.736 0.000 1.465) 4.958 2.154 ( 3.474 0.000 1.231) 3.686 2.235 ( -3.265 0.000 -2.768) 4.281 2.265 ( -1.397 0.000 2.374) 2.755 2.351 ( -3.811 0.000 5.326) 6.549 2.476 ( -2.402 0.000 -3.986) 4.654 2.514 ( -1.316 0.000 -3.891) 4.107 2.605 ( 2.645 0.000 1.490) 3.036 2.607 ( 4.018 0.000 2.918) 4.966 2.690 ( 4.301 0.000 -0.046) 4.302 2.763 ( -1.169 0.000 -2.759) 2.996 2.871 ( 6.216 0.000 1.381) 6.368 2.925 ( 12.345 0.000 -0.996) 12.385 3.379 ( -5.799 0.000 0.544) 5.825 3.403 ( -5.674 0.000 -0.950) 5.753 3.408 ( -4.169 0.000 1.232) 4.348 3.408 ( -5.414 0.000 0.084) 5.415 3.518 ( 0.514 0.000 0.438) 0.676 3.537 ( 0.431 0.000 -1.014) 1.102 3.547 ( -2.285 0.000 -0.249) 2.298 3.575 ( -6.534 0.000 -9.238) 11.315 3.690 ( -1.182 0.000 0.452) 1.265 3.744 ( 2.421 0.000 -0.883) 2.577 3.977 ( 7.491 0.000 15.608) 17.313 4.210 ( 8.011 0.000 -2.064) 8.272 4.824 ( -0.535 0.000 0.425) 0.683 4.861 ( -0.934 0.000 -0.060) 0.936 4.877 ( -0.548 0.000 0.004) 0.548 4.897 ( -0.808 0.000 -1.594) 1.787 5.254 ( 3.514 0.000 2.364) 4.235 5.285 ( 4.742 0.000 -0.436) 4.762 5.386 ( 3.224 0.000 8.197) 8.808 5.537 ( -0.071 0.000 1.550) 1.551 5.606 ( 1.097 0.000 -1.310) 1.709 5.656 ( -5.196 0.000 -6.038) 7.966 5.886 ( 7.442 0.000 3.219) 8.108 6.069 ( -0.861 0.000 -4.655) 4.734 ======================= Grid point 56 (24/44) ======================= q-point: ( 0.00 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.304 ( -1.895 7.536 3.841) 8.668 0.321 ( -0.021 5.990 4.192) 7.311 0.384 ( 0.672 4.517 -1.828) 4.919 0.450 ( -0.176 7.386 -6.488) 9.833 0.547 ( -0.296 4.681 1.822) 5.032 0.612 ( -0.308 2.983 -4.758) 5.624 0.645 ( 0.244 11.922 10.110) 15.634 0.750 ( 0.596 2.761 0.707) 2.912 0.802 ( -0.604 -0.784 1.336) 1.662 0.836 ( 0.304 4.162 1.562) 4.456 0.865 ( -0.288 -1.400 5.862) 6.034 0.906 ( -0.390 1.229 -1.196) 1.759 0.924 ( -0.067 -1.552 1.127) 1.919 0.969 ( -0.282 0.457 -2.219) 2.283 1.023 ( -0.118 -3.532 -3.364) 4.879 1.034 ( 0.701 0.484 -5.338) 5.406 1.047 ( -0.333 -2.706 5.060) 5.748 1.094 ( 0.343 2.827 -1.187) 3.085 1.103 ( -0.192 4.241 -2.551) 4.953 1.154 ( 0.385 0.583 -4.196) 4.254 1.192 ( 0.327 1.371 3.248) 3.540 1.208 ( 0.010 1.203 1.895) 2.244 1.232 ( -0.116 1.295 0.002) 1.301 1.249 ( -0.073 0.239 -1.916) 1.932 1.331 ( 0.342 6.344 2.059) 6.678 1.407 ( 0.077 4.687 3.756) 6.007 1.437 ( -0.178 5.461 -7.167) 9.012 1.490 ( 0.241 3.633 -8.269) 9.035 1.676 ( -0.066 -8.940 5.290) 10.388 1.706 ( -0.049 -8.157 5.830) 10.026 1.772 ( 0.046 -14.093 -3.378) 14.492 1.829 ( -0.091 -3.335 -6.366) 7.188 2.077 ( -0.005 3.758 9.402) 10.126 2.093 ( -0.016 0.884 4.009) 4.105 2.115 ( -0.016 -0.898 -0.491) 1.023 2.136 ( 0.269 -2.238 4.458) 4.995 2.160 ( -0.101 0.058 -2.977) 2.980 2.284 ( -0.013 1.224 3.190) 3.417 2.330 ( 0.237 1.756 -10.067) 10.222 2.340 ( -0.226 -2.840 -2.455) 3.761 2.444 ( 0.434 5.225 0.283) 5.251 2.447 ( -0.518 2.704 -0.243) 2.764 2.568 ( -0.002 -7.212 1.888) 7.455 2.610 ( -0.061 -4.232 -0.537) 4.267 2.681 ( -0.081 -5.502 -2.234) 5.939 2.703 ( 0.071 -1.390 -2.556) 2.910 2.888 ( -0.084 -5.295 4.930) 7.235 2.948 ( 0.019 -7.740 -1.595) 7.903 3.369 ( -0.112 3.731 0.724) 3.802 3.388 ( 0.086 3.782 -1.346) 4.015 3.415 ( -0.101 1.555 0.701) 1.709 3.420 ( 0.193 3.177 -0.007) 3.183 3.500 ( 0.041 6.626 2.577) 7.110 3.558 ( 0.127 2.347 1.048) 2.573 3.570 ( -0.114 5.539 -4.876) 7.380 3.581 ( -0.018 2.318 -1.279) 2.647 3.716 ( 0.107 2.674 1.466) 3.052 3.745 ( -0.165 -0.033 -1.443) 1.453 3.992 ( 0.025 -9.853 12.116) 15.616 4.147 ( 0.026 -9.179 -5.282) 10.591 4.833 ( 0.151 0.591 1.082) 1.242 4.856 ( -0.186 0.957 -1.252) 1.587 4.945 ( 0.097 4.955 3.876) 6.292 5.063 ( -0.121 6.540 -9.660) 11.666 5.298 ( 0.049 -4.846 1.837) 5.183 5.328 ( -0.412 -4.523 -0.788) 4.610 5.464 ( -0.294 -6.640 2.161) 6.989 5.499 ( 0.761 -5.147 -1.042) 5.306 5.625 ( -0.123 8.864 0.977) 8.919 5.652 ( 0.183 6.914 -1.949) 7.186 5.931 ( 0.006 -2.286 3.037) 3.801 5.963 ( -0.148 -1.558 -0.869) 1.791 ======================= Grid point 57 (25/44) ======================= q-point: ( 0.14 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.384 ( 5.212 4.203 5.040) 8.381 0.400 ( 5.674 3.078 -1.333) 6.591 0.428 ( 3.518 4.892 -0.369) 6.037 0.488 ( 6.225 5.756 -0.714) 8.509 0.565 ( 2.936 3.629 0.882) 4.751 0.583 ( -0.272 2.687 -0.980) 2.873 0.732 ( 2.190 4.234 5.219) 7.068 0.771 ( -0.376 -1.640 -0.312) 1.711 0.774 ( 1.270 2.018 -5.060) 5.594 0.808 ( -0.973 1.658 0.153) 1.928 0.854 ( -2.605 1.544 -0.331) 3.046 0.913 ( -1.840 -1.984 4.393) 5.159 0.930 ( -2.125 -1.507 -3.576) 4.424 0.999 ( 0.060 2.055 -0.517) 2.120 1.012 ( 2.158 -1.261 1.637) 2.988 1.027 ( 2.852 0.568 -1.317) 3.192 1.057 ( -0.013 1.670 -0.116) 1.674 1.083 ( -0.609 -1.104 4.935) 5.093 1.114 ( 0.883 -1.230 -3.634) 3.937 1.133 ( 0.857 3.665 -0.953) 3.882 1.185 ( -0.708 -1.054 -0.276) 1.299 1.196 ( 1.307 -3.543 0.101) 3.778 1.283 ( 1.547 0.350 0.022) 1.586 1.289 ( 2.833 1.155 -0.134) 3.062 1.351 ( 1.449 3.547 -0.372) 3.850 1.394 ( -1.610 1.400 0.526) 2.198 1.509 ( 4.569 8.046 -0.169) 9.254 1.532 ( 9.692 10.991 -1.542) 14.735 1.578 ( -7.374 -6.359 2.348) 10.016 1.594 ( -7.575 -11.612 -1.407) 13.935 1.842 ( 1.769 -8.071 -0.052) 8.263 1.855 ( 3.033 0.824 -1.021) 3.304 2.081 ( -3.549 -2.155 0.771) 4.223 2.090 ( -1.546 0.275 -0.385) 1.617 2.112 ( -0.551 2.182 0.295) 2.270 2.137 ( -0.126 1.709 0.821) 1.900 2.162 ( 0.898 2.297 -0.436) 2.505 2.287 ( 0.474 -5.694 -0.318) 5.723 2.306 ( -3.475 -2.308 0.113) 4.173 2.366 ( 2.795 -0.445 0.902) 2.970 2.430 ( 3.663 6.082 -0.689) 7.134 2.462 ( -7.650 -7.601 2.569) 11.086 2.471 ( -5.995 -7.270 -2.927) 9.867 2.528 ( 3.066 0.094 0.322) 3.085 2.734 ( -0.091 0.003 -0.011) 0.092 2.754 ( 4.646 2.313 -0.200) 5.194 2.885 ( -2.344 -2.223 0.303) 3.245 2.929 ( -2.785 -2.284 -0.120) 3.604 3.339 ( 0.609 1.036 0.223) 1.222 3.362 ( 0.454 1.708 -0.087) 1.770 3.466 ( 2.389 0.526 0.365) 2.473 3.472 ( 1.537 -0.469 -0.610) 1.719 3.529 ( 0.001 1.168 -0.027) 1.168 3.559 ( 2.355 4.519 0.887) 5.172 3.571 ( 2.391 3.154 -1.195) 4.134 3.605 ( 1.607 3.815 -0.159) 4.143 3.711 ( -1.294 1.026 -0.157) 1.659 3.734 ( -0.229 1.369 0.226) 1.406 4.015 ( -4.777 -7.342 4.887) 10.030 4.050 ( -4.206 -7.243 -4.131) 9.339 4.838 ( 0.029 0.491 -0.256) 0.554 4.856 ( 0.581 0.486 0.281) 0.808 4.955 ( -1.560 6.256 0.970) 6.520 4.996 ( -0.597 5.117 -1.287) 5.310 5.226 ( -3.108 -1.122 0.164) 3.309 5.365 ( -0.632 -5.628 0.856) 5.728 5.416 ( -3.430 -8.343 -0.022) 9.021 5.492 ( -6.252 9.544 0.036) 11.410 5.587 ( 4.263 -3.195 -0.904) 5.403 5.664 ( -2.518 4.559 -0.422) 5.225 5.899 ( -3.543 -1.724 0.036) 3.941 5.954 ( -0.247 -3.040 0.557) 3.100 ======================= Grid point 58 (26/44) ======================= q-point: ( 0.29 0.17 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.500 ( 2.999 1.737 0.790) 3.554 0.507 ( 6.985 1.171 -2.676) 7.571 0.541 ( 5.616 2.114 3.454) 6.924 0.581 ( 3.511 1.710 1.182) 4.081 0.613 ( 3.017 0.379 0.806) 3.145 0.679 ( 6.008 2.506 -0.535) 6.531 0.750 ( 0.232 -2.656 1.045) 2.863 0.770 ( -1.476 0.809 -0.131) 1.688 0.798 ( -0.809 -0.222 0.418) 0.937 0.812 ( -1.996 1.598 1.773) 3.111 0.826 ( 1.105 0.602 -5.591) 5.731 0.876 ( -0.397 0.815 -0.839) 1.235 0.898 ( 4.343 -2.114 1.908) 5.193 0.962 ( -0.593 0.303 -1.912) 2.024 1.027 ( -0.794 1.207 -1.320) 1.957 1.049 ( -0.086 -0.647 -0.025) 0.653 1.070 ( -0.787 -0.859 -2.487) 2.747 1.111 ( 0.510 -1.594 1.327) 2.136 1.128 ( 2.015 -2.423 0.397) 3.177 1.152 ( 1.163 0.705 0.504) 1.451 1.209 ( 1.074 -2.688 1.866) 3.444 1.249 ( 2.448 -4.874 -1.631) 5.693 1.287 ( -0.139 -1.350 0.865) 1.609 1.334 ( 0.646 -0.158 -0.601) 0.897 1.343 ( -2.757 -5.160 0.997) 5.935 1.363 ( -2.170 -1.317 -5.849) 6.376 1.424 ( 1.748 1.599 1.180) 2.647 1.513 ( -2.847 -3.010 8.102) 9.100 1.623 ( 4.940 7.182 0.059) 8.717 1.750 ( 5.952 8.992 -0.765) 10.811 1.835 ( -0.776 -2.747 1.510) 3.229 1.896 ( 0.929 9.166 -1.151) 9.285 1.998 ( -3.689 -6.752 -0.810) 7.736 2.041 ( -3.922 3.863 -1.062) 5.606 2.113 ( -1.687 -1.732 -4.723) 5.306 2.126 ( 0.497 2.598 -0.622) 2.717 2.165 ( -0.113 -2.362 1.665) 2.892 2.225 ( -0.360 2.413 3.901) 4.601 2.271 ( -3.615 -5.967 0.124) 6.978 2.322 ( -4.341 -6.489 2.247) 8.124 2.383 ( 2.622 -4.720 -0.617) 5.435 2.467 ( 3.192 2.681 -2.917) 5.087 2.494 ( -0.138 0.973 0.353) 1.044 2.597 ( 4.401 -0.644 -2.209) 4.966 2.692 ( -2.633 -0.486 -0.242) 2.688 2.772 ( -4.748 3.824 0.563) 6.122 2.793 ( -8.991 7.158 -0.221) 11.494 2.871 ( 0.528 5.343 1.012) 5.463 3.404 ( 4.459 -3.912 -0.218) 5.935 3.410 ( 3.851 -3.091 0.786) 5.000 3.478 ( 0.313 -0.076 -0.050) 0.325 3.500 ( 0.594 -0.205 0.908) 1.104 3.538 ( 0.559 0.220 0.477) 0.768 3.599 ( 0.295 1.773 0.218) 1.811 3.620 ( 2.707 -0.571 0.059) 2.767 3.644 ( 2.067 1.639 0.405) 2.669 3.685 ( -1.531 -0.001 0.453) 1.597 3.721 ( -0.856 1.469 -0.080) 1.702 3.914 ( -2.399 -4.690 -4.941) 7.223 3.961 ( -5.647 -4.149 2.322) 7.382 4.843 ( 0.875 0.088 -0.677) 1.110 4.874 ( 0.894 0.390 0.739) 1.224 4.934 ( 0.226 3.623 -2.102) 4.195 4.988 ( -1.482 4.165 2.373) 5.018 5.185 ( -1.373 -0.576 0.460) 1.558 5.316 ( -3.308 -3.581 -0.853) 4.949 5.341 ( -3.525 -3.878 -0.699) 5.287 5.384 ( -4.330 6.427 -0.127) 7.751 5.595 ( -3.096 3.059 0.963) 4.458 5.637 ( -0.313 0.354 1.787) 1.848 5.836 ( -0.750 -5.132 -2.986) 5.985 5.955 ( -1.017 -6.630 1.379) 6.848 ======================= Grid point 59 (27/44) ======================= q-point: ( 0.43 0.17 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.575 ( 3.774 0.053 1.122) 3.937 0.600 ( 3.649 0.432 -0.640) 3.730 0.638 ( 1.172 0.756 0.580) 1.510 0.650 ( 1.793 2.168 2.330) 3.653 0.671 ( 2.042 2.478 1.524) 3.555 0.698 ( -4.624 0.208 0.968) 4.729 0.722 ( -2.967 2.009 4.660) 5.878 0.737 ( -2.659 1.238 1.260) 3.192 0.802 ( 4.048 -0.833 -0.223) 4.139 0.822 ( 2.209 0.110 -2.162) 3.093 0.862 ( 2.260 -1.795 -1.209) 3.129 0.875 ( 3.131 0.163 -6.443) 7.166 0.952 ( -2.933 2.946 -5.961) 7.267 0.959 ( -0.681 0.674 -1.996) 2.214 0.996 ( 3.452 -3.029 0.872) 4.675 1.019 ( -0.618 -4.397 -1.405) 4.657 1.072 ( -2.298 -2.431 -0.548) 3.390 1.088 ( -1.837 -1.706 0.288) 2.523 1.155 ( 3.027 -3.699 3.624) 5.999 1.193 ( 1.092 -1.714 2.900) 3.541 1.221 ( 2.166 -1.928 -0.451) 2.935 1.262 ( -1.378 -0.449 -0.480) 1.527 1.287 ( 1.530 -6.861 -0.261) 7.034 1.325 ( 2.855 -3.522 -1.631) 4.818 1.339 ( 1.158 -3.733 -1.863) 4.330 1.378 ( 3.115 3.263 1.280) 4.690 1.451 ( -4.851 -1.229 4.372) 6.645 1.572 ( -12.263 -2.397 -4.350) 13.231 1.630 ( 7.534 -0.701 7.877) 10.922 1.731 ( 1.057 5.312 3.363) 6.375 1.837 ( -2.541 -2.825 -1.843) 4.223 1.891 ( -4.644 2.509 -4.673) 7.050 1.965 ( 6.593 3.898 -0.946) 7.717 1.987 ( 2.324 0.623 -0.425) 2.444 2.070 ( -1.719 -3.618 -0.131) 4.008 2.104 ( -3.006 -1.611 -1.690) 3.806 2.157 ( 2.479 2.647 -2.230) 4.258 2.237 ( -4.442 -0.285 2.487) 5.098 2.311 ( 3.947 0.942 2.356) 4.692 2.353 ( 3.775 4.038 2.646) 6.128 2.404 ( -1.569 0.453 -2.937) 3.360 2.473 ( -1.315 1.919 1.162) 2.600 2.517 ( 3.378 4.679 -0.466) 5.790 2.578 ( -4.110 5.168 2.257) 6.978 2.613 ( -2.743 5.198 0.689) 5.918 2.687 ( -6.917 6.408 3.994) 10.239 2.714 ( 6.158 -2.069 -5.862) 8.750 2.832 ( -3.783 1.110 -4.319) 5.848 3.481 ( 2.321 -2.059 0.817) 3.208 3.492 ( 0.771 -0.888 0.989) 1.536 3.503 ( 3.588 -3.661 1.719) 5.407 3.512 ( 0.412 -0.539 0.397) 0.787 3.540 ( -0.822 -1.334 0.573) 1.668 3.584 ( -2.229 -1.623 0.867) 2.891 3.659 ( 1.063 -1.413 0.001) 1.768 3.666 ( -0.197 0.154 -0.026) 0.251 3.685 ( 1.407 1.245 1.366) 2.322 3.709 ( -0.705 1.597 1.039) 2.032 3.858 ( -0.536 -4.771 -3.709) 6.067 3.867 ( -3.003 -4.138 -1.864) 5.442 4.861 ( 1.288 0.147 -0.307) 1.332 4.896 ( 0.045 0.011 -0.165) 0.172 4.927 ( 1.100 2.119 -1.205) 2.674 4.964 ( -2.130 2.454 0.572) 3.299 5.192 ( 1.562 -1.342 1.881) 2.789 5.252 ( -3.905 -2.733 2.447) 5.357 5.288 ( -0.143 1.556 -1.895) 2.456 5.312 ( -2.403 4.286 -1.160) 5.048 5.572 ( 0.175 2.027 0.853) 2.206 5.608 ( -2.818 3.044 1.345) 4.361 5.844 ( 2.597 -8.345 -1.066) 8.805 5.923 ( -2.332 -9.057 -0.808) 9.387 ======================= Grid point 60 (28/44) ======================= q-point: (-0.43 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.584 ( -4.040 0.147 0.801) 4.121 0.596 ( -3.653 0.369 -0.727) 3.743 0.634 ( 1.245 0.635 0.313) 1.432 0.664 ( -2.961 1.404 1.026) 3.435 0.695 ( -4.237 2.322 4.762) 6.784 0.703 ( 5.189 0.324 0.531) 5.227 0.747 ( 2.608 1.218 1.254) 3.139 0.768 ( 0.290 2.223 4.426) 4.961 0.782 ( -2.050 2.692 -5.353) 6.333 0.811 ( -3.328 -0.711 -1.303) 3.644 0.830 ( -0.244 -2.108 -1.375) 2.529 0.859 ( 1.025 1.445 -2.630) 3.171 0.907 ( -0.721 2.758 -4.473) 5.304 0.947 ( 1.279 -0.027 -0.201) 1.295 1.005 ( -2.451 -3.600 0.498) 4.383 1.017 ( -1.567 -3.517 -1.237) 4.044 1.074 ( 2.162 -0.467 -0.255) 2.226 1.075 ( 3.803 -4.494 0.397) 5.901 1.196 ( -3.650 -2.734 2.924) 5.417 1.200 ( -3.455 -3.463 1.094) 5.013 1.221 ( -3.722 -3.687 -0.363) 5.252 1.258 ( 1.540 0.804 -0.582) 1.832 1.278 ( -5.006 -3.826 -0.481) 6.319 1.294 ( -1.730 -5.838 -1.428) 6.254 1.342 ( 2.079 -5.103 -0.179) 5.513 1.386 ( -3.528 2.261 1.129) 4.340 1.479 ( 6.679 -0.592 4.168) 7.895 1.548 ( 13.465 -3.356 -4.471) 14.579 1.694 ( -6.376 -0.005 8.224) 10.406 1.747 ( -3.663 4.723 0.186) 5.979 1.808 ( 1.578 1.451 -4.166) 4.685 1.864 ( 5.110 2.677 -1.323) 5.919 1.962 ( -8.711 3.095 -0.972) 9.296 1.986 ( -2.808 -1.032 -0.577) 3.047 2.073 ( 4.179 -3.605 0.985) 5.606 2.088 ( 3.540 -1.951 -1.816) 4.431 2.146 ( -2.979 3.841 -0.837) 4.932 2.253 ( 6.490 -0.148 1.386) 6.638 2.330 ( -2.387 -1.175 2.194) 3.449 2.362 ( -3.932 3.284 0.128) 5.125 2.381 ( 2.067 -1.030 -1.736) 2.889 2.491 ( 3.227 7.264 1.565) 8.101 2.515 ( -4.240 7.567 -1.106) 8.745 2.595 ( -1.267 0.640 3.259) 3.555 2.617 ( 3.067 5.835 0.345) 6.602 2.676 ( -5.416 -1.295 -5.904) 8.116 2.728 ( 6.684 4.103 5.952) 9.845 2.785 ( 5.198 1.770 -5.569) 7.821 3.487 ( -2.755 -2.503 0.401) 3.744 3.499 ( -1.788 -1.424 -0.294) 2.305 3.510 ( -0.967 -0.546 0.873) 1.412 3.529 ( -0.100 -1.117 1.226) 1.662 3.531 ( -1.216 -3.115 0.236) 3.352 3.587 ( 1.824 -1.483 0.844) 2.498 3.657 ( -1.216 -1.210 0.123) 1.720 3.663 ( -0.114 0.222 0.085) 0.264 3.707 ( -0.614 0.979 1.232) 1.689 3.720 ( 0.924 1.472 0.557) 1.825 3.808 ( -0.688 -4.622 -1.746) 4.989 3.871 ( 4.284 -4.221 -2.260) 6.425 4.867 ( -1.512 -0.123 -0.859) 1.743 4.884 ( 0.650 0.669 0.594) 1.106 4.921 ( -1.838 1.775 -0.419) 2.589 4.966 ( 2.423 2.546 0.189) 3.520 5.205 ( -1.963 -1.704 1.608) 3.056 5.260 ( 0.928 0.644 1.100) 1.577 5.282 ( 2.529 -0.415 -0.322) 2.583 5.305 ( 2.905 2.732 -1.707) 4.338 5.580 ( -0.143 2.207 0.289) 2.231 5.616 ( 3.533 3.651 0.962) 5.171 5.851 ( -3.457 -9.487 -1.791) 10.255 5.903 ( 2.809 -8.379 0.666) 8.863 ======================= Grid point 61 (29/44) ======================= q-point: (-0.29 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.481 ( -8.441 -0.938 0.106) 8.493 0.501 ( -6.339 1.743 1.331) 6.707 0.584 ( -5.051 0.477 -1.585) 5.316 0.611 ( -4.941 2.127 0.493) 5.402 0.630 ( -0.412 0.097 -1.093) 1.172 0.655 ( -5.872 2.132 1.729) 6.482 0.705 ( -4.503 0.751 1.238) 4.730 0.785 ( 1.968 1.107 -0.201) 2.267 0.790 ( -0.008 -2.164 -1.131) 2.442 0.822 ( -2.257 2.078 -0.995) 3.225 0.841 ( 5.474 0.289 -0.097) 5.483 0.879 ( 2.571 -0.261 0.830) 2.714 0.895 ( -0.136 1.107 -1.609) 1.958 0.952 ( 1.180 1.648 2.496) 3.215 0.966 ( -0.174 0.779 -0.886) 1.193 1.043 ( 1.934 -2.618 0.615) 3.312 1.081 ( -0.823 1.049 -0.928) 1.624 1.116 ( -0.847 -5.223 -1.836) 5.600 1.122 ( -0.604 -0.500 2.474) 2.595 1.144 ( -4.085 -3.314 -0.178) 5.263 1.187 ( 0.487 -7.224 2.500) 7.659 1.245 ( 1.973 -1.107 -0.466) 2.309 1.281 ( 1.381 2.021 0.442) 2.487 1.309 ( -0.413 -1.037 -0.305) 1.157 1.330 ( -2.190 0.192 0.105) 2.201 1.363 ( 0.926 -5.329 -0.209) 5.413 1.486 ( -3.964 2.828 -1.391) 5.065 1.584 ( -11.035 9.503 -0.121) 14.563 1.677 ( -0.737 -0.085 -4.670) 4.729 1.716 ( -1.564 2.482 3.357) 4.458 1.856 ( 11.658 -2.060 0.408) 11.845 1.891 ( 1.066 0.094 -1.267) 1.659 1.971 ( 5.991 7.736 2.027) 9.992 1.981 ( 1.949 -3.671 0.406) 4.176 2.093 ( -1.005 0.430 -0.119) 1.099 2.116 ( -0.386 1.867 0.075) 1.908 2.174 ( 0.970 -6.784 -0.235) 6.857 2.290 ( -1.789 -1.598 -1.153) 2.662 2.292 ( -3.195 0.215 -1.069) 3.376 2.347 ( -1.689 0.188 1.494) 2.263 2.376 ( 2.381 -4.075 -1.079) 4.841 2.443 ( -3.790 1.666 -1.379) 4.364 2.466 ( 3.010 -2.368 2.039) 4.339 2.546 ( -2.607 -0.704 1.174) 2.944 2.695 ( 3.267 2.974 -0.180) 4.422 2.776 ( 9.625 7.169 -0.057) 12.001 2.801 ( 1.010 0.206 -0.262) 1.064 2.879 ( 3.629 5.937 0.146) 6.960 3.404 ( -5.492 -4.733 -0.038) 7.251 3.418 ( -3.929 -2.973 -0.011) 4.927 3.487 ( -0.871 -0.879 -0.345) 1.285 3.518 ( -1.589 0.616 -0.648) 1.823 3.540 ( 0.093 1.076 0.507) 1.193 3.603 ( 0.001 3.008 0.135) 3.011 3.613 ( -3.070 -1.000 0.105) 3.231 3.685 ( 0.210 0.118 -1.504) 1.523 3.688 ( 0.803 -0.261 -0.544) 1.004 3.730 ( 0.225 1.680 -0.818) 1.882 3.807 ( -0.174 -3.720 3.668) 5.227 3.988 ( 7.496 -4.442 -0.602) 8.734 4.837 ( -0.956 0.109 -0.212) 0.985 4.890 ( -0.571 1.590 -1.005) 1.966 4.895 ( -0.481 1.828 1.744) 2.572 5.019 ( 3.014 4.073 -0.309) 5.076 5.203 ( 1.094 -0.054 -0.681) 1.290 5.266 ( 0.730 0.029 1.543) 1.707 5.359 ( 3.955 7.992 -0.694) 8.944 5.371 ( 3.695 -7.681 0.343) 8.530 5.610 ( 2.725 2.109 -0.311) 3.460 5.720 ( 4.882 2.475 -4.986) 7.404 5.760 ( -2.880 -6.242 3.803) 7.856 5.960 ( 1.813 -7.810 0.794) 8.057 ======================= Grid point 62 (30/44) ======================= q-point: (-0.14 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.330 ( -4.803 7.231 3.329) 9.297 0.381 ( -7.319 5.387 4.385) 10.090 0.453 ( -5.421 1.167 -1.472) 5.737 0.530 ( -2.638 4.046 -2.832) 5.599 0.556 ( -4.357 3.717 -0.028) 5.727 0.633 ( -3.358 5.104 4.156) 7.389 0.641 ( 0.308 1.552 -3.229) 3.596 0.770 ( -2.625 0.439 1.419) 3.017 0.777 ( 1.298 -2.132 1.498) 2.911 0.829 ( -2.784 -1.828 -0.428) 3.358 0.866 ( 3.942 1.021 0.321) 4.085 0.893 ( 0.098 4.291 -3.405) 5.478 0.921 ( -1.179 0.777 1.487) 2.051 0.983 ( 0.008 -1.685 5.325) 5.586 1.014 ( 2.932 0.198 -1.914) 3.507 1.044 ( -1.248 -4.056 -1.765) 4.596 1.065 ( 0.907 2.881 -0.519) 3.065 1.085 ( -1.314 0.636 -3.259) 3.572 1.110 ( 2.199 2.543 0.182) 3.366 1.160 ( 0.631 1.121 1.789) 2.203 1.184 ( -1.530 -3.068 0.829) 3.527 1.218 ( -2.349 2.013 -4.140) 5.168 1.272 ( -2.420 0.691 1.111) 2.751 1.291 ( -2.277 0.603 -0.142) 2.360 1.335 ( -2.533 3.832 1.024) 4.707 1.351 ( 1.090 0.366 4.908) 5.041 1.472 ( 4.532 0.283 -2.045) 4.980 1.535 ( 4.482 -2.434 2.732) 5.786 1.628 ( -2.798 -0.330 -1.507) 3.195 1.636 ( -2.460 1.895 -6.894) 7.561 1.876 ( -2.004 -6.343 -2.929) 7.268 1.921 ( -2.650 -1.866 -5.765) 6.614 2.013 ( -2.587 1.891 7.077) 7.768 2.064 ( -0.245 -0.011 4.162) 4.170 2.094 ( 2.508 0.633 0.109) 2.589 2.118 ( 0.060 -0.724 0.323) 0.796 2.166 ( 2.143 1.634 -0.030) 2.695 2.288 ( -0.691 0.402 2.332) 2.465 2.299 ( 1.895 -4.905 0.499) 5.282 2.330 ( 1.590 0.646 -0.373) 1.756 2.427 ( 6.476 -7.120 1.004) 9.677 2.475 ( 0.474 -1.825 -2.184) 2.885 2.511 ( -0.251 -0.586 1.101) 1.272 2.524 ( 2.847 -1.441 -2.563) 4.093 2.734 ( 0.326 1.228 -0.010) 1.271 2.777 ( -2.083 1.149 -1.006) 2.583 2.874 ( -2.428 -3.176 0.588) 4.040 2.935 ( 3.814 -1.932 -0.272) 4.284 3.339 ( -0.468 1.106 0.278) 1.233 3.362 ( -0.476 1.664 -0.147) 1.736 3.461 ( -2.149 0.788 0.165) 2.295 3.469 ( -2.584 -0.441 -0.214) 2.630 3.535 ( -0.743 1.359 -0.552) 1.644 3.546 ( -2.973 2.865 0.595) 4.172 3.603 ( -0.243 4.731 -0.465) 4.760 3.629 ( -1.480 2.215 -4.984) 5.651 3.712 ( -0.187 2.152 -0.486) 2.214 3.737 ( 1.385 -0.153 0.162) 1.402 3.870 ( 1.197 -4.897 10.880) 11.991 4.116 ( 5.764 -6.829 -2.660) 9.324 4.826 ( -0.213 0.497 0.458) 0.709 4.872 ( -0.464 1.236 -1.043) 1.682 4.911 ( 0.575 3.583 2.309) 4.301 5.079 ( 4.725 5.692 -5.836) 9.423 5.226 ( 2.242 -0.873 -0.426) 2.443 5.324 ( 1.591 -4.888 5.173) 7.293 5.418 ( 2.464 -6.501 -0.771) 6.994 5.477 ( 7.065 11.350 1.618) 13.467 5.604 ( -6.239 -4.928 -2.507) 8.337 5.664 ( 1.763 3.624 0.044) 4.030 5.891 ( 6.291 0.317 0.562) 6.324 5.966 ( -1.757 -5.731 -0.236) 5.999 ======================= Grid point 63 (31/44) ======================= q-point: ( 0.00 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.395 ( -0.135 3.210 0.946) 3.349 0.415 ( -0.174 3.719 -1.345) 3.959 0.522 ( -0.324 4.040 3.002) 5.044 0.554 ( 0.138 -0.934 -0.852) 1.272 0.664 ( 0.033 3.700 1.155) 3.876 0.686 ( -0.112 8.137 -0.960) 8.194 0.770 ( 0.197 1.527 1.891) 2.439 0.805 ( -0.401 2.482 1.007) 2.709 0.808 ( 0.246 2.915 -0.790) 3.030 0.877 ( -0.599 -1.918 -3.717) 4.225 0.884 ( 0.302 1.496 1.020) 1.836 0.911 ( 0.206 -0.321 -0.959) 1.032 0.928 ( -0.494 -2.250 6.030) 6.455 0.984 ( 0.154 1.582 2.608) 3.054 1.019 ( 0.150 3.964 3.089) 5.027 1.027 ( 0.171 1.033 -3.044) 3.219 1.071 ( -0.133 4.172 -5.379) 6.809 1.109 ( 0.118 -4.316 -5.321) 6.853 1.152 ( -0.009 0.626 1.843) 1.946 1.177 ( 0.142 2.830 -1.168) 3.065 1.211 ( -0.251 -0.228 2.183) 2.209 1.242 ( 0.133 2.132 -1.299) 2.500 1.276 ( 0.089 3.492 2.092) 4.072 1.304 ( -0.004 0.722 -1.327) 1.510 1.356 ( -0.319 -5.654 6.411) 8.554 1.415 ( 0.650 -3.709 7.904) 8.755 1.447 ( -0.073 -13.476 -3.761) 13.991 1.602 ( 0.791 8.333 -2.814) 8.831 1.630 ( 0.027 5.829 -8.470) 10.282 1.653 ( -0.894 13.892 -2.808) 14.201 1.670 ( -0.152 4.838 2.453) 5.426 1.739 ( 0.127 -1.523 -4.522) 4.773 2.017 ( 0.065 -6.056 4.384) 7.477 2.083 ( -0.087 -3.108 -2.747) 4.149 2.127 ( 0.031 1.192 2.084) 2.401 2.149 ( -0.168 -3.184 6.402) 7.152 2.155 ( 0.265 -0.498 -1.370) 1.481 2.243 ( 0.031 -6.068 -3.359) 6.936 2.279 ( 0.056 -0.818 0.972) 1.272 2.312 ( -0.010 -4.453 -2.960) 5.347 2.400 ( -0.053 -3.981 3.703) 5.437 2.429 ( 0.039 -2.921 1.860) 3.463 2.497 ( -0.123 -7.138 5.695) 9.132 2.578 ( 0.038 5.418 0.615) 5.453 2.625 ( -0.346 -5.795 -7.299) 9.326 2.642 ( 0.262 5.871 -5.869) 8.306 2.815 ( 0.012 -4.424 2.334) 5.002 2.830 ( -0.086 -1.738 0.671) 1.865 3.410 ( 0.248 0.715 1.419) 1.608 3.427 ( 0.052 -0.016 2.098) 2.098 3.436 ( -0.170 1.228 -1.179) 1.711 3.458 ( 0.013 0.543 -1.072) 1.202 3.610 ( 0.050 2.423 0.581) 2.492 3.626 ( -0.209 2.458 -0.346) 2.491 3.628 ( 0.201 3.028 0.285) 3.048 3.662 ( -0.020 2.057 -2.868) 3.529 3.768 ( -0.165 2.239 2.432) 3.310 3.803 ( 0.077 4.725 -1.375) 4.922 3.868 ( 0.113 -3.064 6.937) 7.584 3.987 ( -0.095 -5.532 -5.146) 7.556 4.866 ( -0.020 2.826 1.122) 3.041 4.896 ( -0.064 3.024 -2.111) 3.688 5.039 ( 0.127 2.907 4.362) 5.244 5.102 ( -0.063 -4.385 -2.357) 4.978 5.180 ( 0.046 -4.961 1.890) 5.309 5.241 ( -0.259 0.229 -3.944) 3.959 5.316 ( -0.056 -6.387 4.405) 7.759 5.398 ( 0.328 -4.371 -3.851) 5.835 5.789 ( -0.092 5.197 0.159) 5.200 5.791 ( 0.204 5.989 -0.054) 5.993 5.903 ( -0.014 -0.977 1.424) 1.726 5.929 ( -0.145 -1.707 -1.197) 2.090 ======================= Grid point 64 (32/44) ======================= q-point: ( 0.14 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.452 ( 5.214 2.637 0.516) 5.865 0.468 ( 4.744 3.255 0.067) 5.754 0.544 ( 0.102 2.966 1.515) 3.333 0.561 ( 1.518 0.619 -1.007) 1.924 0.653 ( -0.878 2.748 -0.394) 2.912 0.689 ( -0.466 6.032 0.741) 6.095 0.719 ( -2.719 -0.938 0.183) 2.882 0.801 ( 0.333 2.508 0.107) 2.532 0.834 ( -1.679 -0.436 0.285) 1.758 0.846 ( 0.180 4.200 -0.561) 4.241 0.893 ( 1.806 1.673 0.369) 2.489 0.902 ( -1.460 1.839 -1.053) 2.573 0.959 ( -1.608 0.484 2.042) 2.644 0.967 ( -1.013 0.702 -0.465) 1.317 1.031 ( -1.339 -3.902 1.481) 4.383 1.046 ( 0.922 2.314 1.188) 2.760 1.052 ( 1.044 0.442 -1.968) 2.271 1.071 ( -0.982 -0.518 -0.896) 1.427 1.121 ( -0.869 2.923 -0.753) 3.141 1.154 ( -1.105 1.065 0.446) 1.598 1.189 ( -2.822 -2.347 -0.055) 3.671 1.227 ( -2.621 1.248 1.685) 3.357 1.242 ( -2.809 -0.207 -2.563) 3.808 1.308 ( -3.181 -4.572 0.590) 5.600 1.318 ( 2.100 1.922 0.034) 2.846 1.419 ( -2.249 -6.795 -0.068) 7.157 1.447 ( -2.526 2.011 0.399) 3.253 1.520 ( 1.494 5.673 -1.019) 5.954 1.655 ( 3.519 -5.041 2.404) 6.601 1.681 ( 2.819 -0.112 -3.253) 4.306 1.814 ( 8.518 11.308 0.071) 14.158 1.869 ( 9.565 6.849 0.351) 11.769 1.977 ( -5.089 -7.593 0.262) 9.144 2.034 ( -5.407 -12.248 -0.323) 13.392 2.101 ( 1.235 -0.856 -0.065) 1.504 2.154 ( 1.510 2.590 0.234) 3.007 2.189 ( 1.274 0.687 0.082) 1.450 2.192 ( -3.309 -2.203 -0.096) 3.977 2.308 ( -2.054 -0.543 0.293) 2.145 2.336 ( -0.226 -1.298 0.939) 1.618 2.349 ( -1.401 -0.797 4.165) 4.466 2.374 ( -1.428 2.256 -5.053) 5.715 2.526 ( 1.242 -0.768 0.054) 1.461 2.561 ( 3.522 0.442 -0.446) 3.577 2.697 ( 2.329 -2.783 0.213) 3.635 2.771 ( 8.875 -0.154 0.146) 8.878 2.809 ( 2.151 -7.153 -0.334) 7.477 2.836 ( -0.817 -0.518 0.413) 1.052 3.393 ( -1.875 2.275 -0.004) 2.948 3.418 ( -1.228 2.443 -0.059) 2.735 3.445 ( 1.153 -1.087 0.017) 1.585 3.476 ( 1.032 -0.199 -0.157) 1.062 3.572 ( -3.124 2.913 -0.067) 4.272 3.626 ( -0.630 2.035 1.072) 2.385 3.635 ( -0.947 1.603 -1.318) 2.281 3.640 ( 0.885 0.259 0.017) 0.922 3.768 ( -1.576 2.902 2.122) 3.925 3.779 ( -1.341 3.057 -1.872) 3.827 3.895 ( -2.494 -3.830 2.756) 5.337 3.920 ( -2.055 -4.746 -2.483) 5.737 4.870 ( -0.182 2.764 0.289) 2.785 4.890 ( 0.516 3.073 -0.245) 3.125 5.049 ( -1.367 -1.062 0.740) 1.882 5.070 ( -1.796 3.477 -0.422) 3.936 5.176 ( 0.733 -4.814 0.020) 4.869 5.245 ( -4.492 -4.694 1.040) 6.580 5.257 ( 0.209 -2.290 -0.927) 2.479 5.448 ( 3.804 -6.931 -0.696) 7.937 5.722 ( -5.611 8.355 -0.024) 10.064 5.748 ( -4.413 3.298 -0.129) 5.511 5.879 ( -3.156 -3.399 0.185) 4.642 5.885 ( -3.363 -0.588 0.181) 3.419 ======================= Grid point 65 (33/44) ======================= q-point: ( 0.29 0.33 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.543 ( 0.389 1.463 0.662) 1.653 0.556 ( 4.175 2.878 -2.100) 5.489 0.581 ( 6.172 1.110 0.148) 6.273 0.609 ( 2.958 0.731 0.191) 3.053 0.662 ( 0.836 2.572 0.365) 2.728 0.679 ( 1.084 -0.752 1.269) 1.831 0.697 ( 1.324 -0.957 1.388) 2.144 0.794 ( -1.932 0.844 -3.246) 3.871 0.825 ( -0.382 1.766 -0.108) 1.810 0.841 ( -0.121 -1.588 -0.468) 1.660 0.865 ( -1.616 3.175 0.856) 3.664 0.874 ( -0.949 2.883 1.181) 3.256 0.919 ( -3.244 -2.034 0.204) 3.834 0.940 ( -2.565 3.677 1.684) 4.789 0.992 ( -0.266 -4.161 -2.628) 4.928 1.026 ( 0.652 -0.194 -4.469) 4.521 1.049 ( -2.525 -2.867 0.378) 3.839 1.060 ( -0.835 -2.177 -0.871) 2.488 1.129 ( -1.248 0.385 0.543) 1.415 1.138 ( -0.607 -2.066 0.737) 2.276 1.158 ( -0.561 0.032 -0.658) 0.865 1.186 ( -1.138 0.573 1.214) 1.760 1.212 ( -0.019 -3.940 -0.270) 3.949 1.295 ( 2.088 1.102 -2.985) 3.806 1.330 ( -3.361 -2.314 -0.221) 4.087 1.384 ( 2.378 2.890 3.045) 4.825 1.455 ( 2.630 0.758 3.222) 4.228 1.577 ( 0.261 7.859 4.687) 9.155 1.669 ( -0.713 -4.546 -2.542) 5.258 1.700 ( -3.337 -9.192 1.782) 9.940 1.853 ( -3.500 -0.829 1.027) 3.741 1.888 ( 0.181 -7.132 -0.970) 7.200 2.000 ( 3.778 3.721 -5.239) 7.454 2.029 ( 2.257 2.169 -0.331) 3.147 2.124 ( -0.449 1.209 -0.261) 1.316 2.145 ( -1.487 1.642 -1.501) 2.676 2.158 ( -1.067 -2.010 -2.594) 3.451 2.221 ( 0.311 0.227 3.700) 3.720 2.273 ( 4.903 1.789 -0.879) 5.293 2.299 ( -1.266 1.382 3.094) 3.618 2.391 ( 6.712 8.868 1.305) 11.198 2.462 ( 2.072 -1.556 0.865) 2.732 2.558 ( 3.886 -2.449 -1.427) 4.809 2.602 ( -0.464 5.404 -0.880) 5.495 2.687 ( -0.289 1.307 0.392) 1.395 2.809 ( -1.028 0.182 -0.712) 1.264 2.883 ( 0.953 -0.772 0.027) 1.227 2.901 ( 3.911 -3.047 -0.421) 4.976 3.359 ( -0.880 1.142 -0.012) 1.442 3.387 ( -1.025 0.902 0.027) 1.366 3.468 ( -0.776 -0.969 -0.669) 1.410 3.489 ( 2.376 -1.494 1.003) 2.981 3.528 ( -1.373 -0.360 1.939) 2.403 3.594 ( -3.013 -2.042 0.245) 3.648 3.621 ( -1.024 1.049 0.543) 1.563 3.659 ( 0.628 -0.228 0.566) 0.876 3.712 ( -2.618 1.982 -1.141) 3.477 3.759 ( -0.768 2.064 0.366) 2.233 3.822 ( -2.258 -3.622 -4.179) 5.973 3.874 ( -3.933 -3.593 2.012) 5.694 4.871 ( 0.526 2.779 -0.432) 2.861 4.905 ( 0.424 2.845 1.308) 3.160 5.007 ( -1.418 1.724 -2.751) 3.542 5.034 ( -2.523 0.274 1.112) 2.770 5.160 ( -2.021 -2.296 0.052) 3.059 5.220 ( 3.005 -4.930 -0.182) 5.776 5.253 ( -1.699 -0.301 1.272) 2.144 5.500 ( -0.014 -8.785 0.484) 8.798 5.602 ( -4.257 8.327 -0.336) 9.358 5.652 ( -4.240 2.282 0.212) 4.820 5.794 ( -5.294 -0.682 -0.529) 5.364 5.804 ( -4.223 -6.263 -0.059) 7.554 ======================= Grid point 66 (34/44) ======================= q-point: ( 0.43 0.33 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.587 ( 2.962 0.938 1.635) 3.511 0.613 ( 3.236 0.993 -1.001) 3.530 0.651 ( 0.578 0.497 0.485) 0.903 0.671 ( 3.056 -0.555 0.646) 3.172 0.695 ( -1.645 -0.065 1.922) 2.531 0.726 ( -0.183 0.436 1.201) 1.291 0.753 ( 2.707 2.318 1.429) 3.840 0.764 ( -0.949 0.374 1.538) 1.846 0.799 ( 0.568 1.757 -0.545) 1.925 0.831 ( 2.584 -2.879 0.393) 3.888 0.860 ( -0.456 0.773 0.468) 1.012 0.886 ( 0.107 1.943 0.720) 2.074 0.901 ( 1.013 -3.760 1.247) 4.089 0.928 ( -0.692 -0.291 0.944) 1.206 0.943 ( -2.366 -4.548 -2.410) 5.665 0.979 ( -2.544 -3.391 -0.878) 4.330 1.016 ( 0.102 -2.697 0.358) 2.722 1.034 ( -0.250 -0.155 -4.154) 4.165 1.089 ( 0.442 -0.638 -1.779) 1.941 1.124 ( -0.387 -5.344 0.997) 5.450 1.160 ( 0.562 -1.925 -0.375) 2.040 1.191 ( -1.053 -1.195 0.491) 1.667 1.194 ( -0.529 -4.370 -2.052) 4.857 1.246 ( -4.185 -3.241 0.049) 5.293 1.322 ( 4.501 1.527 -5.417) 7.207 1.446 ( -6.121 -0.399 -4.228) 7.450 1.465 ( 0.680 1.233 -1.279) 1.902 1.540 ( -5.800 -1.768 -2.525) 6.568 1.631 ( 5.995 3.627 10.149) 12.333 1.725 ( -2.000 -0.885 8.546) 8.821 1.854 ( 1.285 2.647 1.881) 3.492 1.907 ( -1.535 -3.051 -1.227) 3.630 2.014 ( 5.021 3.205 -3.825) 7.079 2.049 ( 3.734 3.034 -3.202) 5.780 2.085 ( -2.454 4.054 0.320) 4.750 2.113 ( -1.521 1.978 -1.037) 2.702 2.160 ( 1.093 -2.020 0.560) 2.364 2.209 ( -2.942 -1.696 3.556) 4.917 2.292 ( 0.975 -3.309 -2.386) 4.194 2.355 ( -3.681 -3.770 -2.858) 5.994 2.498 ( 4.656 3.804 6.231) 8.659 2.537 ( 2.519 7.450 1.601) 8.026 2.603 ( 4.273 5.407 -0.238) 6.895 2.655 ( 5.633 -1.942 -3.181) 6.755 2.740 ( -5.048 -0.748 -5.046) 7.177 2.757 ( 7.416 8.503 0.738) 11.307 2.796 ( -6.487 8.658 -0.702) 10.842 2.912 ( -4.619 4.438 1.838) 6.664 3.388 ( 3.665 -4.980 0.538) 6.207 3.411 ( 3.315 -3.996 0.344) 5.203 3.451 ( -1.376 -3.585 1.214) 4.027 3.496 ( -3.541 -2.378 0.354) 4.280 3.516 ( -1.685 -1.022 1.271) 2.345 3.554 ( -4.655 0.285 0.024) 4.663 3.584 ( 3.599 -4.893 0.046) 6.074 3.651 ( -2.501 -2.162 0.287) 3.318 3.714 ( 2.347 1.335 0.290) 2.716 3.745 ( -0.520 1.386 -0.007) 1.480 3.770 ( 0.127 -2.071 -2.609) 3.334 3.801 ( -3.521 -1.706 -0.379) 3.931 4.887 ( 1.300 2.588 -0.187) 2.902 4.916 ( -0.944 2.128 0.829) 2.471 4.968 ( 0.257 1.290 -1.475) 1.976 4.992 ( -2.044 0.015 0.253) 2.059 5.164 ( 1.752 -0.616 0.495) 1.922 5.213 ( -2.831 0.538 1.022) 3.058 5.299 ( 4.820 -1.858 -0.187) 5.169 5.409 ( -6.163 -0.139 -0.495) 6.185 5.606 ( 0.345 0.439 1.148) 1.276 5.613 ( 0.732 -1.752 1.922) 2.701 5.692 ( -2.746 -2.432 -2.152) 4.253 5.720 ( -3.579 -7.609 -0.946) 8.461 ======================= Grid point 67 (35/44) ======================= q-point: (-0.43 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.603 ( -3.177 1.852 0.487) 3.710 0.622 ( -2.855 2.160 -1.031) 3.725 0.638 ( -1.283 0.027 0.528) 1.388 0.676 ( -3.686 -0.189 0.379) 3.711 0.704 ( 3.113 -0.159 1.635) 3.520 0.740 ( 0.250 -0.713 0.619) 0.977 0.760 ( -1.730 1.553 0.526) 2.384 0.774 ( 0.641 -1.216 0.500) 1.463 0.810 ( -1.643 2.787 0.270) 3.247 0.833 ( -4.125 -2.733 -0.883) 5.027 0.866 ( -1.380 3.662 0.743) 3.983 0.885 ( -0.553 -4.461 -0.093) 4.496 0.909 ( 2.701 0.518 1.794) 3.284 0.919 ( 0.749 -0.326 -0.017) 0.817 0.948 ( 4.329 -2.937 0.734) 5.283 0.986 ( -1.404 1.316 -2.840) 3.431 0.996 ( 0.794 -0.349 -1.202) 1.482 1.017 ( 2.610 -3.606 -1.652) 4.748 1.066 ( -4.148 -3.614 -0.790) 5.558 1.136 ( -0.115 -2.931 3.035) 4.221 1.160 ( -2.356 -2.818 -1.855) 4.115 1.162 ( 1.709 -3.190 -1.738) 4.014 1.205 ( 2.790 -4.629 1.576) 5.630 1.241 ( 4.411 -3.583 -0.611) 5.715 1.289 ( -3.452 2.042 -1.823) 4.405 1.420 ( 8.307 -1.989 -1.302) 8.640 1.448 ( -1.325 -0.099 -1.308) 1.864 1.533 ( 5.629 -2.654 -1.352) 6.369 1.706 ( -6.310 3.582 6.660) 9.849 1.781 ( 0.937 0.067 7.609) 7.666 1.856 ( 0.180 3.229 -3.211) 4.558 1.882 ( 1.192 0.626 -2.511) 2.849 1.998 ( -6.956 1.590 0.677) 7.167 2.029 ( -4.779 2.666 -3.336) 6.409 2.091 ( 3.065 3.702 0.184) 4.809 2.105 ( 1.431 2.260 -0.550) 2.731 2.166 ( -1.576 -2.172 0.261) 2.697 2.239 ( 3.101 -1.973 3.636) 5.170 2.273 ( 0.689 -2.808 -2.962) 4.139 2.331 ( 4.633 -2.856 -1.834) 5.744 2.542 ( -8.513 10.840 1.772) 13.896 2.554 ( -3.272 1.363 6.001) 6.970 2.602 ( -1.726 0.480 -1.279) 2.201 2.629 ( -3.711 0.118 -3.664) 5.216 2.704 ( 5.422 -1.212 -3.637) 6.640 2.764 ( -8.958 8.806 0.317) 12.565 2.792 ( 7.558 8.453 -0.051) 11.339 2.922 ( 4.717 5.704 0.778) 7.443 3.391 ( -4.427 -5.663 0.315) 7.194 3.413 ( -3.218 -3.909 0.170) 5.066 3.459 ( 1.183 -3.870 0.712) 4.109 3.499 ( 4.354 -2.888 0.247) 5.230 3.519 ( 1.361 -0.314 0.944) 1.686 3.555 ( 4.531 0.047 0.124) 4.533 3.584 ( -3.377 -4.826 0.083) 5.891 3.651 ( 2.687 -2.272 0.313) 3.533 3.718 ( -2.563 0.187 1.325) 2.891 3.739 ( -1.313 -0.573 -2.053) 2.504 3.758 ( 1.027 1.484 -0.462) 1.863 3.802 ( 4.140 -1.666 -0.747) 4.524 4.886 ( -1.516 2.317 -0.115) 2.771 4.918 ( 1.385 2.531 0.787) 2.991 4.960 ( -0.874 1.397 -0.816) 1.838 4.995 ( 2.194 -0.052 -0.108) 2.198 5.167 ( -1.930 -1.231 0.311) 2.310 5.219 ( 2.952 0.521 0.650) 3.068 5.297 ( -4.661 -1.500 -0.120) 4.898 5.408 ( 6.251 0.586 -0.459) 6.295 5.616 ( -0.374 0.581 0.700) 0.984 5.630 ( -1.699 -4.006 1.917) 4.755 5.675 ( 3.290 -1.215 -2.213) 4.147 5.710 ( 4.052 -7.415 -0.388) 8.459 ======================= Grid point 68 (36/44) ======================= q-point: (-0.29 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.525 ( -4.173 4.174 0.147) 5.904 0.556 ( -3.188 2.251 -0.225) 3.909 0.575 ( -4.208 -0.393 0.755) 4.293 0.611 ( -1.964 -1.196 0.024) 2.300 0.682 ( -3.202 2.446 -0.646) 4.081 0.695 ( -3.763 1.497 -0.482) 4.079 0.731 ( -1.995 -0.693 -0.102) 2.114 0.753 ( -1.462 1.739 -0.235) 2.284 0.809 ( 3.618 -0.973 0.882) 3.849 0.843 ( 4.957 -0.433 -2.105) 5.403 0.878 ( -0.045 2.701 -0.192) 2.708 0.897 ( -0.707 2.717 -0.300) 2.824 0.907 ( 1.197 0.078 1.105) 1.631 0.927 ( -2.190 0.588 1.822) 2.909 0.959 ( 0.644 -4.772 0.020) 4.816 1.017 ( 1.642 -2.286 -0.579) 2.874 1.038 ( 2.969 -0.904 -0.389) 3.128 1.056 ( 3.289 0.189 -1.347) 3.560 1.088 ( 2.941 2.491 3.624) 5.291 1.145 ( 0.429 0.706 -0.110) 0.833 1.156 ( 2.604 -0.645 0.099) 2.684 1.194 ( 1.755 -4.186 -0.669) 4.588 1.228 ( -0.684 -0.915 -0.269) 1.174 1.255 ( 1.574 -3.184 0.778) 3.636 1.314 ( 1.948 0.357 0.485) 2.038 1.385 ( -3.383 1.881 0.453) 3.897 1.572 ( -6.227 5.433 -2.366) 8.596 1.638 ( 5.344 -6.822 0.489) 8.679 1.673 ( 6.936 -3.504 -2.739) 8.239 1.778 ( -2.456 -2.373 -7.949) 8.652 1.812 ( -5.880 0.786 2.545) 6.455 1.832 ( -0.905 2.099 9.139) 9.420 1.915 ( 2.119 -0.841 -0.764) 2.404 2.009 ( 2.497 -2.704 0.487) 3.713 2.115 ( 0.450 1.688 0.090) 1.749 2.133 ( 1.168 1.867 -0.027) 2.202 2.151 ( -0.458 -3.314 -0.072) 3.346 2.236 ( -0.152 -5.121 0.044) 5.124 2.268 ( -11.174 7.013 -0.051) 13.193 2.377 ( -0.128 2.345 -1.759) 2.934 2.417 ( 2.314 -1.001 -0.503) 2.571 2.481 ( -10.267 8.348 -0.656) 13.249 2.515 ( 0.115 3.617 1.319) 3.852 2.584 ( 0.228 4.133 0.333) 4.153 2.709 ( 1.789 -0.733 -0.786) 2.087 2.781 ( 2.445 -2.175 0.987) 3.418 2.882 ( 0.613 1.294 0.037) 1.432 2.896 ( -6.806 -5.254 -0.007) 8.598 3.358 ( 0.838 1.407 0.108) 1.641 3.388 ( 0.788 0.611 -0.034) 0.998 3.468 ( 0.436 -0.945 -0.214) 1.062 3.504 ( -3.319 -2.119 -0.251) 3.945 3.563 ( 1.942 0.782 -0.509) 2.154 3.590 ( 2.114 -1.082 0.382) 2.405 3.646 ( 3.417 1.224 -1.153) 3.809 3.673 ( 0.828 -0.503 1.016) 1.404 3.687 ( -1.879 -0.087 -0.852) 2.065 3.735 ( 2.210 -2.585 2.214) 4.058 3.776 ( 1.336 2.260 -0.421) 2.659 3.895 ( 5.168 -3.782 -0.326) 6.412 4.864 ( -0.695 2.802 0.157) 2.891 4.942 ( 0.176 3.079 -2.587) 4.026 4.950 ( 0.477 3.084 2.979) 4.315 5.042 ( 2.563 -1.747 -0.000) 3.102 5.160 ( 1.444 -4.417 0.029) 4.647 5.220 ( -3.070 -3.900 -0.127) 4.965 5.275 ( 2.126 0.811 -0.221) 2.287 5.515 ( 2.276 -6.344 -0.619) 6.768 5.602 ( 1.964 5.408 -0.149) 5.755 5.658 ( 3.956 2.089 -0.236) 4.480 5.780 ( 6.068 0.084 0.402) 6.082 5.797 ( 4.383 -6.095 0.363) 7.516 ======================= Grid point 69 (37/44) ======================= q-point: (-0.14 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.444 ( -4.832 3.098 0.815) 5.797 0.479 ( -4.234 2.806 -1.042) 5.185 0.517 ( -1.736 4.090 3.071) 5.401 0.574 ( -1.407 -1.108 -0.909) 2.008 0.661 ( 0.880 3.558 -0.991) 3.797 0.692 ( -0.043 -0.534 1.250) 1.360 0.698 ( 1.465 3.405 0.854) 3.804 0.800 ( 3.963 7.393 2.138) 8.656 0.806 ( -1.541 1.875 -1.249) 2.730 0.865 ( -1.270 2.921 0.504) 3.224 0.892 ( 2.192 -0.699 1.138) 2.566 0.912 ( -0.104 -0.546 0.567) 0.794 0.925 ( 0.459 -0.107 -1.771) 1.832 0.962 ( -0.737 -0.232 1.148) 1.384 0.982 ( 2.323 0.920 2.364) 3.440 1.025 ( 0.742 0.624 -1.198) 1.542 1.091 ( 2.839 -1.954 0.951) 3.575 1.099 ( 2.668 0.429 -1.378) 3.034 1.143 ( 0.661 0.232 0.323) 0.771 1.152 ( 0.286 3.002 -1.244) 3.262 1.200 ( -0.283 0.005 -3.054) 3.067 1.224 ( 2.484 -3.608 -0.995) 4.492 1.266 ( 2.425 -0.338 0.473) 2.494 1.286 ( 2.296 -2.256 1.534) 3.566 1.325 ( -1.702 0.916 -0.319) 1.959 1.366 ( 1.619 -1.642 5.214) 5.701 1.481 ( -2.460 1.515 -4.286) 5.169 1.525 ( -1.818 3.176 -0.031) 3.660 1.657 ( -2.140 2.653 -4.757) 5.852 1.757 ( -2.637 1.410 -1.040) 3.166 1.831 ( -1.569 -2.114 -3.205) 4.148 1.849 ( -6.412 5.878 2.810) 9.141 1.949 ( 1.076 -5.572 2.141) 6.066 2.053 ( 3.663 -7.000 -1.410) 8.026 2.104 ( -0.960 -1.928 -0.161) 2.160 2.136 ( -1.105 2.639 1.657) 3.307 2.166 ( 2.270 -0.045 1.486) 2.714 2.195 ( 4.955 -3.639 -0.337) 6.157 2.259 ( -1.615 -0.935 3.711) 4.153 2.287 ( -0.091 0.784 1.565) 1.753 2.342 ( -3.289 0.562 -0.086) 3.338 2.441 ( 0.479 -1.338 -1.532) 2.089 2.551 ( 2.826 3.325 -3.352) 5.503 2.588 ( -3.646 0.232 -1.590) 3.985 2.684 ( -5.223 -3.389 0.406) 6.239 2.775 ( -2.383 -2.558 -0.535) 3.537 2.800 ( -0.953 -1.610 3.434) 3.911 2.835 ( -3.151 -5.107 -1.471) 6.179 3.385 ( 1.322 1.781 0.469) 2.267 3.415 ( 0.413 1.556 0.119) 1.614 3.447 ( -1.059 -0.190 -0.310) 1.120 3.474 ( -0.300 0.350 -0.011) 0.461 3.585 ( 1.675 3.018 -1.085) 3.618 3.612 ( 0.508 2.633 0.985) 2.857 3.645 ( -1.034 0.174 -0.775) 1.304 3.672 ( 1.549 0.751 -3.084) 3.532 3.735 ( 1.507 1.182 2.765) 3.364 3.796 ( 1.546 3.145 0.364) 3.523 3.806 ( 1.190 -0.729 3.753) 4.004 3.980 ( 3.717 -5.397 -2.362) 6.966 4.860 ( -0.106 2.911 0.576) 2.969 4.919 ( -0.356 3.337 -2.530) 4.203 4.992 ( 0.953 3.549 3.993) 5.426 5.093 ( 2.447 -3.910 -0.748) 4.673 5.173 ( -1.300 -5.061 -0.057) 5.226 5.224 ( 3.924 -5.197 1.617) 6.710 5.289 ( -0.097 -0.451 -1.992) 2.044 5.467 ( -3.378 -6.464 -1.873) 7.530 5.716 ( 6.201 8.607 0.367) 10.614 5.745 ( 4.048 3.541 0.128) 5.379 5.871 ( 2.541 -2.875 0.543) 3.876 5.892 ( 4.239 -1.098 -0.125) 4.381 ======================= Grid point 70 (38/44) ======================= q-point: ( 0.00 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.477 ( 0.090 -4.453 1.001) 4.565 0.477 ( 0.090 4.453 1.001) 4.565 0.498 ( -0.114 -3.744 -1.134) 3.914 0.498 ( -0.114 3.744 -1.134) 3.914 0.780 ( 0.255 -1.343 1.643) 2.137 0.780 ( 0.255 1.343 1.643) 2.137 0.799 ( -0.651 -6.616 4.299) 7.917 0.799 ( -0.651 6.616 4.299) 7.917 0.853 ( 0.072 -1.409 -0.643) 1.550 0.853 ( 0.072 1.409 -0.643) 1.550 0.944 ( 0.140 -4.676 -3.593) 5.898 0.944 ( 0.140 4.676 -3.593) 5.898 0.961 ( -0.082 -4.387 0.244) 4.395 0.961 ( -0.082 4.387 0.244) 4.395 0.977 ( 0.191 -1.673 -2.260) 2.818 0.977 ( 0.191 1.673 -2.260) 2.818 1.102 ( 0.223 -2.476 4.603) 5.232 1.102 ( 0.223 2.476 4.603) 5.232 1.178 ( -0.154 -5.243 -3.867) 6.517 1.178 ( -0.154 5.243 -3.867) 6.517 1.239 ( -0.106 -1.657 1.243) 2.074 1.239 ( -0.106 1.657 1.243) 2.074 1.243 ( -0.001 -2.434 0.304) 2.453 1.243 ( -0.001 2.434 0.304) 2.453 1.347 ( 0.078 -3.012 4.947) 5.792 1.347 ( 0.078 3.012 4.947) 5.792 1.482 ( -0.096 -10.774 -8.191) 13.534 1.482 ( -0.096 10.774 -8.191) 13.534 1.813 ( -0.052 -8.208 6.326) 10.363 1.813 ( -0.052 8.208 6.326) 10.363 1.931 ( 0.344 -3.443 -5.618) 6.598 1.931 ( 0.344 3.443 -5.618) 6.598 1.946 ( -0.035 -8.545 0.159) 8.546 1.946 ( -0.035 8.545 0.159) 8.546 1.961 ( -0.093 -9.594 -0.865) 9.633 1.961 ( -0.093 9.594 -0.865) 9.633 2.202 ( 0.007 -4.199 0.222) 4.205 2.202 ( 0.007 4.199 0.222) 4.205 2.212 ( 0.001 -3.289 -0.593) 3.342 2.212 ( 0.001 3.289 -0.593) 3.342 2.420 ( -0.042 -1.572 4.304) 4.582 2.420 ( -0.042 1.572 4.304) 4.582 2.468 ( -0.001 -6.735 -0.085) 6.735 2.468 ( -0.001 6.735 -0.085) 6.735 2.714 ( -0.061 -5.613 1.065) 5.714 2.714 ( -0.061 5.613 1.065) 5.714 2.765 ( -0.025 -4.672 -3.450) 5.807 2.765 ( -0.025 4.672 -3.450) 5.807 3.421 ( 0.279 -0.433 2.047) 2.111 3.421 ( 0.279 0.433 2.047) 2.111 3.454 ( -0.210 -0.602 -1.361) 1.503 3.454 ( -0.210 0.602 -1.361) 1.503 3.651 ( -0.063 -1.021 0.232) 1.048 3.651 ( -0.063 1.021 0.232) 1.048 3.661 ( 0.069 -1.339 -0.815) 1.569 3.661 ( 0.069 1.339 -0.815) 1.569 3.820 ( 0.018 -2.147 4.055) 4.589 3.820 ( 0.018 2.147 4.055) 4.589 3.894 ( -0.048 -3.771 -3.461) 5.119 3.894 ( -0.048 3.771 -3.461) 5.119 4.963 ( -0.018 -6.223 0.834) 6.279 4.963 ( -0.018 6.223 0.834) 6.279 4.988 ( -0.033 -5.303 -1.883) 5.628 4.988 ( -0.033 5.303 -1.883) 5.628 5.196 ( 0.062 -4.705 6.220) 7.799 5.196 ( 0.062 4.705 6.220) 7.799 5.306 ( 0.005 -4.128 -5.022) 6.501 5.306 ( 0.005 4.128 -5.022) 6.501 5.869 ( 0.053 -2.425 0.635) 2.507 5.869 ( 0.053 2.425 0.635) 2.507 5.883 ( -0.068 -2.866 -0.670) 2.944 5.883 ( -0.068 2.866 -0.670) 2.944 ======================= Grid point 72 (39/44) ======================= q-point: ( 0.14 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.519 ( 2.780 -3.387 -0.108) 4.383 0.519 ( 2.780 3.387 -0.108) 4.383 0.530 ( 3.836 -2.462 0.191) 4.562 0.530 ( 3.836 2.462 0.191) 4.562 0.698 ( -3.946 -1.478 -0.004) 4.213 0.698 ( -3.946 1.478 -0.004) 4.213 0.808 ( -4.375 -4.967 0.181) 6.621 0.808 ( -4.375 4.967 0.181) 6.621 0.898 ( 0.908 -3.062 3.983) 5.106 0.898 ( 0.908 3.062 3.983) 5.106 0.914 ( 1.804 -3.102 -2.353) 4.291 0.914 ( 1.804 3.102 -2.353) 4.291 0.944 ( -0.822 -2.238 -1.194) 2.667 0.944 ( -0.822 2.238 -1.194) 2.667 0.989 ( 0.052 -4.502 -0.146) 4.504 0.989 ( 0.052 4.502 -0.146) 4.504 1.082 ( -1.491 -2.223 -0.128) 2.680 1.082 ( -1.491 2.223 -0.128) 2.680 1.157 ( -2.924 -6.307 0.232) 6.956 1.157 ( -2.924 6.307 0.232) 6.956 1.212 ( -2.893 -3.840 0.062) 4.808 1.212 ( -2.893 3.840 0.062) 4.808 1.244 ( 1.332 -4.983 -0.392) 5.172 1.244 ( 1.332 4.983 -0.392) 5.172 1.419 ( 0.998 -8.901 2.997) 9.444 1.419 ( 0.998 8.901 2.997) 9.444 1.437 ( 1.015 -3.133 -2.875) 4.372 1.437 ( 1.015 3.133 -2.875) 4.372 1.727 ( -6.224 -11.269 -0.289) 12.877 1.727 ( -6.224 11.269 -0.289) 12.877 1.779 ( -3.550 -9.788 -0.469) 10.422 1.779 ( -3.550 9.788 -0.469) 10.422 2.042 ( 4.233 -5.596 0.224) 7.020 2.042 ( 4.233 5.596 0.224) 7.020 2.081 ( 4.026 -8.071 0.050) 9.020 2.081 ( 4.026 8.071 0.050) 9.020 2.234 ( 2.179 -3.725 2.921) 5.212 2.234 ( 2.179 3.725 2.921) 5.212 2.242 ( 2.387 -3.874 -2.446) 5.166 2.242 ( 2.387 3.874 -2.446) 5.166 2.446 ( 4.429 -6.858 2.012) 8.409 2.446 ( 4.429 6.858 2.012) 8.409 2.489 ( -1.178 -3.516 -2.556) 4.504 2.489 ( -1.178 3.516 -2.556) 4.504 2.681 ( 1.715 -3.017 0.097) 3.472 2.681 ( 1.715 3.017 0.097) 3.472 2.815 ( 2.526 -2.275 0.262) 3.410 2.815 ( 2.526 2.275 0.262) 3.410 3.423 ( -0.232 -0.956 -0.242) 1.013 3.423 ( -0.232 0.956 -0.242) 1.013 3.458 ( 0.134 -1.391 0.183) 1.409 3.458 ( 0.134 1.391 0.183) 1.409 3.629 ( -2.976 -1.793 -0.052) 3.475 3.629 ( -2.976 1.793 -0.052) 3.475 3.645 ( -0.446 -0.202 -0.103) 0.500 3.645 ( -0.446 0.202 -0.103) 0.500 3.830 ( -2.072 -2.771 3.533) 4.945 3.830 ( -2.072 2.771 3.533) 4.945 3.841 ( -2.186 -2.496 -3.330) 4.700 3.841 ( -2.186 2.496 -3.330) 4.700 4.958 ( -0.458 -5.215 0.089) 5.236 4.958 ( -0.458 5.215 0.089) 5.236 4.997 ( 1.014 -6.685 -0.094) 6.763 4.997 ( 1.014 6.685 -0.094) 6.763 5.173 ( -3.453 -3.013 0.610) 4.623 5.173 ( -3.453 3.013 0.610) 4.623 5.312 ( 1.678 -5.361 -0.639) 5.653 5.312 ( 1.678 5.361 -0.639) 5.653 5.812 ( -4.962 -2.870 -0.063) 5.733 5.812 ( -4.962 2.870 -0.063) 5.733 5.847 ( -3.747 -3.466 0.111) 5.106 5.847 ( -3.747 3.466 0.111) 5.106 ======================= Grid point 74 (40/44) ======================= q-point: ( 0.29 -0.50 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.563 ( 1.347 -1.381 -0.101) 1.932 0.563 ( 1.347 1.381 -0.101) 1.932 0.620 ( 4.773 -1.966 -0.389) 5.177 0.620 ( 4.773 1.966 -0.389) 5.177 0.685 ( 2.238 -1.417 0.190) 2.656 0.685 ( 2.238 1.417 0.190) 2.656 0.712 ( -3.245 -5.558 1.195) 6.546 0.712 ( -3.245 5.558 1.195) 6.546 0.852 ( -3.613 -1.888 -3.537) 5.397 0.852 ( -3.613 1.888 -3.537) 5.397 0.916 ( -2.622 -1.190 1.209) 3.123 0.916 ( -2.622 1.190 1.209) 3.123 0.957 ( 0.893 -1.919 -0.281) 2.135 0.957 ( 0.893 1.919 -0.281) 2.135 0.980 ( -0.159 -1.500 0.309) 1.540 0.980 ( -0.159 1.500 0.309) 1.540 1.049 ( -3.446 -4.756 -1.422) 6.043 1.049 ( -3.446 4.756 -1.422) 6.043 1.083 ( -3.502 -4.604 1.700) 6.029 1.083 ( -3.502 4.604 1.700) 6.029 1.163 ( -1.547 -1.317 -0.254) 2.047 1.163 ( -1.547 1.317 -0.254) 2.047 1.242 ( -2.169 -3.574 0.590) 4.223 1.242 ( -2.169 3.574 0.590) 4.223 1.399 ( 1.149 -7.201 -6.070) 9.488 1.399 ( 1.149 7.201 -6.070) 9.488 1.504 ( 2.095 -4.157 7.665) 8.968 1.504 ( 2.095 4.157 7.665) 8.968 1.668 ( 0.580 -5.749 -1.651) 6.010 1.668 ( 0.580 5.749 -1.651) 6.010 1.772 ( 0.636 -7.014 3.421) 7.830 1.772 ( 0.636 7.014 3.421) 7.830 2.079 ( 1.570 -1.381 -5.093) 5.505 2.079 ( 1.570 1.381 -5.093) 5.505 2.125 ( 0.923 -2.230 1.021) 2.621 2.125 ( 0.923 2.230 1.021) 2.621 2.191 ( -1.252 -2.349 -4.424) 5.163 2.191 ( -1.252 2.349 -4.424) 5.163 2.312 ( -1.398 -4.125 5.409) 6.945 2.312 ( -1.398 4.125 5.409) 6.945 2.481 ( 3.170 -4.222 1.478) 5.483 2.481 ( 3.170 4.222 1.478) 5.483 2.605 ( 8.261 -7.365 -0.169) 11.068 2.605 ( 8.261 7.365 -0.169) 11.068 2.773 ( 4.019 -5.035 -1.999) 6.745 2.773 ( 4.019 5.035 -1.999) 6.745 2.825 ( 1.468 -0.741 0.098) 1.647 2.825 ( 1.468 0.741 0.098) 1.647 3.424 ( -0.320 -1.793 -0.194) 1.831 3.424 ( -0.320 1.793 -0.194) 1.831 3.434 ( -2.319 -0.617 0.440) 2.439 3.434 ( -2.319 0.617 0.440) 2.439 3.545 ( -4.958 -1.898 1.265) 5.457 3.545 ( -4.958 1.898 1.265) 5.457 3.646 ( -0.323 -1.006 0.520) 1.178 3.646 ( -0.323 1.006 0.520) 1.178 3.757 ( -2.856 -2.448 -2.885) 4.741 3.757 ( -2.856 2.448 -2.885) 4.741 3.809 ( -1.956 -2.563 1.339) 3.491 3.809 ( -1.956 2.563 1.339) 3.491 4.954 ( -0.057 -4.388 0.096) 4.390 4.954 ( -0.057 4.388 0.096) 4.390 4.997 ( -1.233 -4.890 0.027) 5.043 4.997 ( -1.233 4.890 0.027) 5.043 5.144 ( 1.551 -2.136 -0.941) 2.802 5.144 ( 1.551 2.136 -0.941) 2.802 5.323 ( -1.024 -6.313 1.218) 6.511 5.323 ( -1.024 6.313 1.218) 6.511 5.703 ( -5.168 -2.868 -0.136) 5.912 5.703 ( -5.168 2.868 -0.136) 5.912 5.746 ( -5.664 -4.125 -0.225) 7.011 5.746 ( -5.664 4.125 -0.225) 7.011 ======================= Grid point 76 (41/44) ======================= q-point: ( 0.43 -0.50 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.618 ( 3.855 -2.211 2.149) 4.936 0.618 ( 3.855 2.211 2.149) 4.936 0.660 ( -0.304 -0.876 2.800) 2.950 0.660 ( -0.304 0.876 2.800) 2.950 0.729 ( 2.112 -1.325 -0.362) 2.520 0.729 ( 2.112 1.325 -0.362) 2.520 0.737 ( -0.223 -3.256 -1.857) 3.755 0.737 ( -0.223 3.256 -1.857) 3.755 0.792 ( 1.551 -2.212 -1.013) 2.885 0.792 ( 1.551 2.212 -1.013) 2.885 0.854 ( -2.518 -1.170 0.949) 2.934 0.854 ( -2.518 1.170 0.949) 2.934 0.910 ( -2.231 -2.039 -0.278) 3.035 0.910 ( -2.231 2.039 -0.278) 3.035 0.981 ( -2.940 -3.269 2.852) 5.240 0.981 ( -2.940 3.269 2.852) 5.240 1.014 ( 0.437 -1.104 1.254) 1.726 1.014 ( 0.437 1.104 1.254) 1.727 1.036 ( -1.293 -3.328 0.198) 3.575 1.036 ( -1.293 3.328 0.198) 3.575 1.144 ( 0.529 -0.782 -2.213) 2.405 1.144 ( 0.529 0.782 -2.213) 2.405 1.185 ( -2.817 -0.671 -1.969) 3.502 1.185 ( -2.817 0.671 -1.969) 3.502 1.403 ( 2.891 -5.061 -4.665) 7.466 1.403 ( 2.891 5.061 -4.665) 7.466 1.472 ( -3.922 -2.403 -4.900) 6.721 1.472 ( -3.922 2.403 -4.900) 6.721 1.779 ( 3.629 -7.780 7.708) 11.537 1.779 ( 3.629 7.780 7.708) 11.537 1.812 ( -0.478 -5.262 5.411) 7.563 1.812 ( -0.478 5.262 5.411) 7.563 2.088 ( 5.070 -1.101 -4.201) 6.676 2.088 ( 5.070 1.101 -4.201) 6.676 2.137 ( -0.230 -1.333 0.538) 1.456 2.137 ( -0.230 1.333 0.538) 1.456 2.166 ( 1.283 -3.033 -2.325) 4.031 2.166 ( 1.283 3.033 -2.325) 4.031 2.259 ( -6.494 -3.147 1.676) 7.409 2.259 ( -6.494 3.147 1.676) 7.409 2.575 ( 3.940 -3.427 0.464) 5.243 2.575 ( 3.940 3.427 0.464) 5.243 2.655 ( -3.637 -4.561 -2.346) 6.287 2.655 ( -3.637 4.561 -2.346) 6.287 2.823 ( 8.795 -6.706 -1.586) 11.173 2.823 ( 8.795 6.706 -1.586) 11.173 2.921 ( 0.754 -1.876 2.412) 3.148 2.921 ( 0.754 1.876 2.412) 3.148 3.372 ( -2.416 -1.882 0.047) 3.063 3.372 ( -2.416 1.882 0.047) 3.063 3.385 ( -3.370 -4.877 0.199) 5.931 3.385 ( -3.370 4.877 0.199) 5.931 3.522 ( 1.881 -1.269 0.796) 2.404 3.522 ( 1.881 1.269 0.796) 2.404 3.591 ( -4.494 -2.684 0.053) 5.235 3.591 ( -4.494 2.684 0.053) 5.235 3.739 ( 2.104 -0.949 -1.086) 2.551 3.739 ( 2.104 0.949 -1.086) 2.551 3.777 ( -1.996 -0.962 0.266) 2.231 3.777 ( -1.996 0.962 0.266) 2.231 4.957 ( 0.257 -2.944 0.034) 2.955 4.957 ( 0.257 2.944 0.034) 2.955 4.969 ( -1.044 -1.795 -0.207) 2.087 4.969 ( -1.044 1.795 -0.207) 2.087 5.205 ( 4.240 -4.681 -0.026) 6.316 5.205 ( 4.240 4.681 -0.026) 6.316 5.285 ( -3.547 -6.335 0.778) 7.301 5.285 ( -3.547 6.335 0.778) 7.301 5.629 ( -1.794 -1.032 -0.068) 2.071 5.629 ( -1.794 1.032 -0.068) 2.071 5.650 ( -3.037 -2.344 -0.469) 3.865 5.650 ( -3.037 2.344 -0.469) 3.865 ======================= Grid point 78 (42/44) ======================= q-point: (-0.43 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.634 ( -4.715 -1.344 1.569) 5.148 0.634 ( -4.715 1.344 1.569) 5.148 0.689 ( 0.587 -1.367 1.715) 2.270 0.689 ( 0.587 1.367 1.715) 2.270 0.718 ( 1.061 -0.834 -1.856) 2.295 0.718 ( 1.061 0.834 -1.856) 2.295 0.732 ( -2.710 -2.155 -0.296) 3.475 0.732 ( -2.710 2.155 -0.296) 3.475 0.785 ( -0.549 -1.265 -0.732) 1.561 0.785 ( -0.549 1.265 -0.732) 1.561 0.865 ( 3.212 -1.239 0.266) 3.453 0.865 ( 3.212 1.239 0.266) 3.453 0.910 ( 0.582 -0.964 0.233) 1.150 0.910 ( 0.582 0.964 0.233) 1.150 0.997 ( -1.996 -1.557 0.411) 2.565 0.997 ( -1.996 1.557 0.411) 2.565 1.013 ( 3.702 -0.615 1.031) 3.892 1.013 ( 3.702 0.615 1.031) 3.892 1.046 ( -0.258 -2.644 1.306) 2.960 1.046 ( -0.258 2.644 1.306) 2.960 1.135 ( 1.183 -0.742 -0.074) 1.398 1.135 ( 1.183 0.742 -0.074) 1.398 1.159 ( 3.548 -1.052 -2.732) 4.600 1.159 ( 3.548 1.052 -2.732) 4.600 1.375 ( -2.469 -5.408 -1.841) 6.223 1.375 ( -2.469 5.408 -1.841) 6.223 1.440 ( 4.085 -2.961 -2.506) 5.634 1.440 ( 4.085 2.961 -2.506) 5.634 1.825 ( -2.391 -5.076 4.246) 7.037 1.825 ( -2.391 5.076 4.246) 7.037 1.848 ( 0.063 -3.688 3.839) 5.324 1.848 ( 0.063 3.688 3.839) 5.324 2.057 ( -9.076 -1.611 -4.018) 10.055 2.057 ( -9.076 1.611 -4.018) 10.055 2.140 ( 0.134 -0.565 0.308) 0.657 2.140 ( 0.134 0.565 0.308) 0.657 2.155 ( -0.645 -3.070 -0.756) 3.227 2.155 ( -0.645 3.070 -0.756) 3.227 2.268 ( 8.477 -2.123 0.693) 8.766 2.268 ( 8.477 2.123 0.693) 8.766 2.580 ( -2.309 -1.085 0.534) 2.606 2.580 ( -2.309 1.085 0.534) 2.606 2.640 ( 3.453 -3.316 -1.853) 5.134 2.640 ( 3.453 3.316 -1.853) 5.134 2.816 ( -10.613 -7.918 -0.646) 13.257 2.816 ( -10.613 7.918 -0.646) 13.257 2.934 ( -0.218 -2.605 1.150) 2.856 2.934 ( -0.218 2.605 1.150) 2.856 3.372 ( 2.466 -1.699 0.026) 2.994 3.372 ( 2.466 1.699 0.026) 2.994 3.386 ( 3.464 -4.953 0.123) 6.046 3.386 ( 3.464 4.953 0.123) 6.046 3.525 ( -1.639 -1.097 0.606) 2.063 3.525 ( -1.639 1.097 0.606) 2.063 3.590 ( 4.247 -2.650 0.103) 5.007 3.590 ( 4.247 2.650 0.103) 5.007 3.730 ( -2.554 -0.623 -0.420) 2.663 3.730 ( -2.554 0.623 -0.420) 2.663 3.782 ( 2.302 -0.768 -0.179) 2.433 3.782 ( 2.302 0.768 -0.179) 2.433 4.956 ( -0.255 -3.172 0.064) 3.183 4.956 ( -0.255 3.172 0.064) 3.183 4.967 ( 0.914 -1.311 -0.093) 1.601 4.967 ( 0.914 1.311 -0.093) 1.601 5.205 ( -4.413 -4.843 0.012) 6.552 5.205 ( -4.413 4.843 0.012) 6.552 5.292 ( 3.868 -6.322 0.363) 7.421 5.292 ( 3.868 6.322 0.363) 7.421 5.632 ( 1.769 -0.916 -0.208) 2.003 5.632 ( 1.769 0.916 -0.208) 2.003 5.643 ( 3.033 -2.511 -0.106) 3.939 5.643 ( 3.033 2.511 -0.106) 3.939 ======================= Grid point 80 (43/44) ======================= q-point: (-0.29 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.561 ( -2.226 -0.562 0.033) 2.296 0.561 ( -2.226 0.562 0.033) 2.296 0.618 ( -5.651 -1.852 -0.177) 5.949 0.618 ( -5.651 1.852 -0.177) 5.949 0.698 ( -1.334 -0.868 -0.814) 1.787 0.698 ( -1.334 0.868 -0.814) 1.787 0.744 ( 1.492 -0.623 -0.837) 1.820 0.744 ( 1.492 0.623 -0.837) 1.820 0.785 ( 2.800 -0.814 1.504) 3.281 0.785 ( 2.800 0.814 1.504) 3.281 0.923 ( -0.322 -0.505 0.115) 0.610 0.923 ( -0.322 0.505 0.115) 0.610 0.940 ( 1.178 -0.811 0.656) 1.574 0.940 ( 1.178 0.811 0.656) 1.574 0.993 ( 2.587 -1.261 -0.436) 2.911 0.993 ( 2.587 1.261 -0.436) 2.911 1.036 ( 2.148 -8.025 0.094) 8.308 1.036 ( 2.148 8.025 0.094) 8.308 1.095 ( 2.915 -1.640 0.084) 3.346 1.095 ( 2.915 1.640 0.084) 3.346 1.169 ( 1.639 -0.460 -0.293) 1.728 1.169 ( 1.639 0.460 -0.293) 1.728 1.252 ( 4.572 -1.951 -0.318) 4.981 1.252 ( 4.572 1.951 -0.318) 4.981 1.339 ( -0.928 -5.722 0.954) 5.875 1.339 ( -0.928 5.722 0.954) 5.875 1.533 ( 3.224 -0.173 0.706) 3.305 1.533 ( 3.224 0.173 0.706) 3.305 1.735 ( -5.865 -7.759 -2.811) 10.125 1.735 ( -5.865 7.759 -2.811) 10.125 1.839 ( -1.797 -4.343 -2.410) 5.282 1.839 ( -1.797 4.343 -2.410) 5.282 1.936 ( 0.126 -4.029 4.702) 6.194 1.936 ( 0.126 4.029 4.702) 6.194 2.136 ( -0.571 -1.825 -0.165) 1.919 2.136 ( -0.571 1.825 -0.165) 1.919 2.149 ( -0.069 -1.795 0.417) 1.845 2.149 ( -0.069 1.795 0.417) 1.845 2.378 ( 0.588 -2.141 -0.724) 2.335 2.378 ( 0.588 2.141 -0.724) 2.335 2.518 ( -8.868 -6.343 -0.920) 10.942 2.518 ( -8.868 6.343 -0.920) 10.942 2.619 ( -0.939 -5.256 -0.913) 5.417 2.619 ( -0.939 5.256 -0.913) 5.417 2.713 ( 3.238 -2.820 1.656) 4.602 2.713 ( 3.238 2.820 1.656) 4.602 2.831 ( -8.928 -3.942 -0.105) 9.760 2.831 ( -8.928 3.942 -0.105) 9.760 3.424 ( 0.274 -1.274 -0.102) 1.307 3.424 ( 0.274 1.274 -0.102) 1.307 3.440 ( 2.253 -0.549 -0.029) 2.319 3.440 ( 2.253 0.549 -0.029) 2.319 3.571 ( 5.116 -0.482 -0.429) 5.156 3.571 ( 5.116 0.482 -0.429) 5.156 3.668 ( 0.238 -0.609 -1.316) 1.470 3.668 ( 0.238 0.609 -1.316) 1.470 3.692 ( 1.945 -1.180 2.252) 3.201 3.692 ( 1.945 1.180 2.252) 3.201 3.828 ( 2.781 -2.614 -0.414) 3.839 3.828 ( 2.781 2.614 -0.414) 3.839 4.955 ( -0.017 -4.925 0.056) 4.925 4.955 ( -0.017 4.925 0.056) 4.925 4.996 ( 1.864 -0.860 0.131) 2.057 4.996 ( 1.864 0.860 0.131) 2.057 5.128 ( -2.974 -3.096 0.212) 4.298 5.128 ( -2.974 3.096 0.212) 4.298 5.349 ( 1.716 -5.858 -0.549) 6.129 5.349 ( 1.716 5.858 -0.549) 6.129 5.703 ( 5.222 -2.327 -0.168) 5.719 5.703 ( 5.222 2.327 -0.168) 5.719 5.738 ( 5.750 -3.957 0.326) 6.988 5.738 ( 5.750 3.957 0.326) 6.988 ======================= Grid point 82 (44/44) ======================= q-point: (-0.14 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.514 ( -3.878 -3.518 0.224) 5.241 0.514 ( -3.878 3.518 0.224) 5.241 0.531 ( -2.154 -1.862 0.112) 2.849 0.531 ( -2.154 1.862 0.112) 2.849 0.705 ( 3.341 -0.723 -0.774) 3.505 0.705 ( 3.341 0.723 -0.774) 3.505 0.770 ( -0.039 -4.272 4.184) 5.980 0.770 ( -0.039 4.272 4.184) 5.980 0.863 ( 3.353 -1.947 -0.111) 3.879 0.863 ( 3.353 1.947 -0.111) 3.879 0.929 ( -0.718 -1.755 -0.370) 1.932 0.929 ( -0.718 1.755 -0.370) 1.932 0.955 ( 1.720 -3.997 0.462) 4.376 0.955 ( 1.720 3.997 0.462) 4.376 1.013 ( -0.120 -2.700 -2.486) 3.672 1.013 ( -0.120 2.700 -2.486) 3.672 1.062 ( -0.089 -3.061 1.603) 3.457 1.062 ( -0.089 3.061 1.603) 3.457 1.157 ( 2.876 -2.880 0.493) 4.100 1.157 ( 2.876 2.880 0.493) 4.100 1.216 ( 2.543 -2.252 -0.188) 3.402 1.216 ( 2.543 2.252 -0.188) 3.402 1.282 ( -1.250 -3.398 -3.702) 5.178 1.282 ( -1.250 3.398 -3.702) 5.178 1.361 ( -1.764 -3.316 3.656) 5.242 1.361 ( -1.764 3.316 3.656) 5.242 1.470 ( 1.013 -9.178 -1.003) 9.288 1.470 ( 1.013 9.178 -1.003) 9.288 1.740 ( 1.503 -8.182 -1.301) 8.420 1.740 ( 1.503 8.182 -1.301) 8.420 1.832 ( 6.538 -8.633 -5.627) 12.204 1.832 ( 6.538 8.633 -5.627) 12.204 2.000 ( -0.270 -4.166 4.903) 6.440 2.000 ( -0.270 4.166 4.903) 6.440 2.085 ( -5.803 -6.769 -0.299) 8.921 2.085 ( -5.803 6.769 -0.299) 8.921 2.175 ( 1.397 -1.308 3.250) 3.772 2.175 ( 1.397 1.308 3.250) 3.772 2.259 ( -5.999 -6.425 -0.184) 8.792 2.259 ( -5.999 6.425 -0.184) 8.792 2.405 ( -2.876 -3.576 1.105) 4.721 2.405 ( -2.876 3.576 1.105) 4.721 2.583 ( -5.755 -5.021 -5.512) 9.419 2.583 ( -5.755 5.021 -5.512) 9.419 2.679 ( -0.120 -4.513 0.005) 4.514 2.679 ( -0.120 4.513 0.005) 4.514 2.791 ( 0.509 -2.230 2.408) 3.321 2.791 ( 0.509 2.230 2.408) 3.321 3.410 ( -0.646 -0.838 0.535) 1.186 3.410 ( -0.646 0.838 0.535) 1.186 3.468 ( 0.207 -0.992 -0.375) 1.080 3.468 ( 0.207 0.992 -0.375) 1.080 3.636 ( 1.399 -0.785 -0.172) 1.613 3.636 ( 1.399 0.785 -0.172) 1.613 3.656 ( 1.132 -1.294 -1.488) 2.274 3.656 ( 1.132 1.294 -1.488) 2.274 3.770 ( 2.042 -1.596 3.352) 4.237 3.770 ( 2.042 1.596 3.352) 4.237 3.884 ( 2.997 -3.886 -1.704) 5.195 3.884 ( 2.997 3.886 -1.704) 5.195 4.956 ( 0.131 -5.826 0.187) 5.831 4.956 ( 0.131 5.826 0.187) 5.831 5.013 ( -0.343 -4.730 -1.484) 4.969 5.013 ( -0.343 4.730 -1.484) 4.969 5.123 ( 1.589 -3.277 3.583) 5.109 5.123 ( 1.589 3.277 3.583) 5.109 5.349 ( -0.473 -4.476 -2.417) 5.109 5.349 ( -0.473 4.476 -2.417) 5.109 5.811 ( 4.855 -2.685 0.025) 5.548 5.811 ( 4.855 2.685 0.025) 5.548 5.846 ( 4.093 -3.618 0.164) 5.465 5.846 ( 4.093 3.618 0.164) 5.465 =================== 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 3/9072 10.0 4.693 3.318 3.152 0.000 -0.131 0.000 3/9072 20.0 1.808 1.564 1.395 0.000 -0.043 0.000 3/9072 30.0 1.268 1.190 0.989 0.000 -0.023 0.000 3/9072 40.0 1.024 0.998 0.789 0.000 -0.015 0.000 3/9072 50.0 0.867 0.864 0.659 0.000 -0.011 0.000 3/9072 60.0 0.752 0.761 0.566 0.000 -0.009 0.000 3/9072 70.0 0.664 0.680 0.496 0.000 -0.007 0.000 3/9072 80.0 0.594 0.614 0.441 0.000 -0.006 0.000 3/9072 90.0 0.537 0.559 0.397 0.000 -0.005 0.000 3/9072 100.0 0.490 0.513 0.361 0.000 -0.005 0.000 3/9072 110.0 0.450 0.474 0.331 0.000 -0.004 0.000 3/9072 120.0 0.416 0.440 0.305 0.000 -0.004 0.000 3/9072 130.0 0.387 0.411 0.283 0.000 -0.004 0.000 3/9072 140.0 0.361 0.385 0.264 0.000 -0.004 0.000 3/9072 150.0 0.339 0.362 0.247 0.000 -0.003 0.000 3/9072 160.0 0.319 0.341 0.232 0.000 -0.003 0.000 3/9072 170.0 0.301 0.323 0.219 0.000 -0.003 0.000 3/9072 180.0 0.285 0.306 0.207 0.000 -0.003 0.000 3/9072 190.0 0.271 0.291 0.197 0.000 -0.003 0.000 3/9072 200.0 0.258 0.278 0.187 0.000 -0.002 0.000 3/9072 210.0 0.246 0.265 0.179 0.000 -0.002 0.000 3/9072 220.0 0.235 0.254 0.171 0.000 -0.002 0.000 3/9072 230.0 0.226 0.244 0.163 0.000 -0.002 0.000 3/9072 240.0 0.216 0.234 0.157 0.000 -0.002 0.000 3/9072 250.0 0.208 0.225 0.151 0.000 -0.002 0.000 3/9072 260.0 0.200 0.217 0.145 0.000 -0.002 0.000 3/9072 270.0 0.193 0.209 0.140 0.000 -0.002 0.000 3/9072 280.0 0.186 0.202 0.135 0.000 -0.002 0.000 3/9072 290.0 0.180 0.195 0.130 0.000 -0.002 0.000 3/9072 300.0 0.174 0.189 0.126 0.000 -0.002 0.000 3/9072 310.0 0.169 0.183 0.122 0.000 -0.002 0.000 3/9072 320.0 0.164 0.178 0.118 0.000 -0.002 0.000 3/9072 330.0 0.159 0.172 0.115 0.000 -0.002 0.000 3/9072 340.0 0.154 0.168 0.111 0.000 -0.001 0.000 3/9072 350.0 0.150 0.163 0.108 0.000 -0.001 0.000 3/9072 360.0 0.146 0.158 0.105 0.000 -0.001 0.000 3/9072 370.0 0.142 0.154 0.102 0.000 -0.001 0.000 3/9072 380.0 0.138 0.150 0.100 0.000 -0.001 0.000 3/9072 390.0 0.135 0.147 0.097 0.000 -0.001 0.000 3/9072 400.0 0.131 0.143 0.095 0.000 -0.001 0.000 3/9072 410.0 0.128 0.140 0.093 0.000 -0.001 0.000 3/9072 420.0 0.125 0.136 0.090 0.000 -0.001 0.000 3/9072 430.0 0.122 0.133 0.088 0.000 -0.001 0.000 3/9072 440.0 0.120 0.130 0.086 0.000 -0.001 0.000 3/9072 450.0 0.117 0.127 0.084 0.000 -0.001 0.000 3/9072 460.0 0.114 0.125 0.083 0.000 -0.001 0.000 3/9072 470.0 0.112 0.122 0.081 0.000 -0.001 0.000 3/9072 480.0 0.110 0.120 0.079 0.000 -0.001 0.000 3/9072 490.0 0.108 0.117 0.078 0.000 -0.001 0.000 3/9072 500.0 0.105 0.115 0.076 0.000 -0.001 0.000 3/9072 510.0 0.103 0.113 0.075 0.000 -0.001 0.000 3/9072 520.0 0.101 0.111 0.073 0.000 -0.001 0.000 3/9072 530.0 0.099 0.109 0.072 0.000 -0.001 0.000 3/9072 540.0 0.098 0.107 0.070 0.000 -0.001 0.000 3/9072 550.0 0.096 0.105 0.069 0.000 -0.001 0.000 3/9072 560.0 0.094 0.103 0.068 0.000 -0.001 0.000 3/9072 570.0 0.093 0.101 0.067 0.000 -0.001 0.000 3/9072 580.0 0.091 0.099 0.066 0.000 -0.001 0.000 3/9072 590.0 0.089 0.098 0.064 0.000 -0.001 0.000 3/9072 600.0 0.088 0.096 0.063 0.000 -0.001 0.000 3/9072 610.0 0.087 0.094 0.062 0.000 -0.001 0.000 3/9072 620.0 0.085 0.093 0.061 0.000 -0.001 0.000 3/9072 630.0 0.084 0.092 0.060 0.000 -0.001 0.000 3/9072 640.0 0.083 0.090 0.059 0.000 -0.001 0.000 3/9072 650.0 0.081 0.089 0.059 0.000 -0.001 0.000 3/9072 660.0 0.080 0.087 0.058 0.000 -0.001 0.000 3/9072 670.0 0.079 0.086 0.057 0.000 -0.001 0.000 3/9072 680.0 0.078 0.085 0.056 0.000 -0.001 0.000 3/9072 690.0 0.077 0.084 0.055 0.000 -0.001 0.000 3/9072 700.0 0.075 0.082 0.054 0.000 -0.001 0.000 3/9072 710.0 0.074 0.081 0.054 0.000 -0.001 0.000 3/9072 720.0 0.073 0.080 0.053 0.000 -0.001 0.000 3/9072 730.0 0.072 0.079 0.052 0.000 -0.001 0.000 3/9072 740.0 0.071 0.078 0.051 0.000 -0.001 0.000 3/9072 750.0 0.070 0.077 0.051 0.000 -0.001 0.000 3/9072 760.0 0.070 0.076 0.050 0.000 -0.001 0.000 3/9072 770.0 0.069 0.075 0.049 0.000 -0.001 0.000 3/9072 780.0 0.068 0.074 0.049 0.000 -0.001 0.000 3/9072 790.0 0.067 0.073 0.048 0.000 -0.001 0.000 3/9072 800.0 0.066 0.072 0.048 0.000 -0.001 0.000 3/9072 810.0 0.065 0.071 0.047 0.000 -0.001 0.000 3/9072 820.0 0.065 0.070 0.046 0.000 -0.001 0.000 3/9072 830.0 0.064 0.070 0.046 0.000 -0.001 0.000 3/9072 840.0 0.063 0.069 0.045 0.000 -0.001 0.000 3/9072 850.0 0.062 0.068 0.045 0.000 -0.001 0.000 3/9072 860.0 0.062 0.067 0.044 0.000 -0.001 0.000 3/9072 870.0 0.061 0.066 0.044 0.000 -0.001 0.000 3/9072 880.0 0.060 0.066 0.043 0.000 -0.001 0.000 3/9072 890.0 0.059 0.065 0.043 0.000 -0.001 0.000 3/9072 900.0 0.059 0.064 0.042 0.000 -0.001 0.000 3/9072 910.0 0.058 0.064 0.042 0.000 -0.001 0.000 3/9072 920.0 0.058 0.063 0.041 0.000 -0.001 0.000 3/9072 930.0 0.057 0.062 0.041 0.000 -0.001 0.000 3/9072 940.0 0.056 0.062 0.041 0.000 -0.001 0.000 3/9072 950.0 0.056 0.061 0.040 0.000 -0.001 0.000 3/9072 960.0 0.055 0.060 0.040 0.000 -0.001 0.000 3/9072 970.0 0.055 0.060 0.039 0.000 -0.001 0.000 3/9072 980.0 0.054 0.059 0.039 0.000 -0.001 0.000 3/9072 990.0 0.053 0.058 0.039 0.000 -0.001 0.000 3/9072 1000.0 0.053 0.058 0.038 0.000 -0.001 0.000 3/9072 Thermal conductivity related properties were written into "kappa-m763.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:53:47]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|