----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 21:58:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.043960110000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.900044530000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.397382470000000 Atomic positions (fractional): *1 Rb 0.34096530910477 0.75000000000000 0.09486250245771 85.468 2 Rb 0.84096530910476 0.75000000000000 0.40513749754229 85.468 3 Rb 0.65903469089524 0.25000000000000 0.90513749754229 85.468 4 Rb 0.15903469089524 0.25000000000000 0.59486250245771 85.468 *5 Rb 0.01684989917323 0.75000000000000 0.81571372169801 85.468 6 Rb 0.51684989917323 0.75000000000000 0.68428627830199 85.468 7 Rb 0.98315010082677 0.25000000000000 0.18428627830199 85.468 8 Rb 0.48315010082677 0.25000000000000 0.31571372169801 85.468 *9 Zn 0.25761669016197 0.75000000000000 0.41698454602122 65.380 10 Zn 0.75761669016197 0.75000000000000 0.08301545397878 65.380 11 Zn 0.74238330983803 0.25000000000000 0.58301545397878 65.380 12 Zn 0.24238330983803 0.25000000000000 0.91698454602122 65.380 *13 H 0.18217440295490 0.97769075796624 0.34651473943548 1.008 14 H 0.68217440295490 0.52230924203376 0.15348526056452 1.008 15 H 0.81782559704510 0.47769075796624 0.65348526056453 1.008 16 H 0.31782559704510 0.02230924203376 0.84651473943547 1.008 17 H 0.81782559704510 0.02230924203376 0.65348526056453 1.008 18 H 0.31782559704510 0.47769075796624 0.84651473943547 1.008 19 H 0.18217440295490 0.52230924203376 0.34651473943548 1.008 20 H 0.68217440295490 0.97769075796624 0.15348526056452 1.008 *21 H 0.46143727997046 0.75000000000000 0.40537042304375 1.008 22 H 0.96143727997046 0.75000000000000 0.09462957695625 1.008 23 H 0.53856272002954 0.25000000000000 0.59462957695625 1.008 24 H 0.03856272002954 0.25000000000000 0.90537042304375 1.008 *25 H 0.69317640163548 0.75000000000000 0.93213182707521 1.008 26 H 0.19317640163548 0.75000000000000 0.56786817292479 1.008 27 H 0.30682359836452 0.25000000000000 0.06786817292479 1.008 28 H 0.80682359836452 0.25000000000000 0.43213182707520 1.008 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.043960110000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.900044530000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.397382470000000 Atomic positions (fractional): *1 Rb 0.34096530910477 0.75000000000000 0.09486250245771 85.468 > 1 2 Rb 0.84096530910476 0.75000000000000 0.40513749754229 85.468 > 2 3 Rb 0.65903469089524 0.25000000000000 0.90513749754229 85.468 > 3 4 Rb 0.15903469089524 0.25000000000000 0.59486250245771 85.468 > 4 *5 Rb 0.01684989917323 0.75000000000000 0.81571372169801 85.468 > 5 6 Rb 0.51684989917323 0.75000000000000 0.68428627830199 85.468 > 6 7 Rb 0.98315010082677 0.25000000000000 0.18428627830199 85.468 > 7 8 Rb 0.48315010082677 0.25000000000000 0.31571372169801 85.468 > 8 *9 Zn 0.25761669016197 0.75000000000000 0.41698454602122 65.380 > 9 10 Zn 0.75761669016197 0.75000000000000 0.08301545397878 65.380 > 10 11 Zn 0.74238330983803 0.25000000000000 0.58301545397878 65.380 > 11 12 Zn 0.24238330983803 0.25000000000000 0.91698454602122 65.380 > 12 *13 H 0.18217440295490 0.97769075796624 0.34651473943548 1.008 > 13 14 H 0.68217440295490 0.52230924203376 0.15348526056452 1.008 > 14 15 H 0.81782559704510 0.47769075796624 0.65348526056453 1.008 > 15 16 H 0.31782559704510 0.02230924203376 0.84651473943547 1.008 > 16 17 H 0.81782559704510 0.02230924203376 0.65348526056453 1.008 > 17 18 H 0.31782559704510 0.47769075796624 0.84651473943547 1.008 > 18 19 H 0.18217440295490 0.52230924203376 0.34651473943548 1.008 > 19 20 H 0.68217440295490 0.97769075796624 0.15348526056452 1.008 > 20 *21 H 0.46143727997046 0.75000000000000 0.40537042304375 1.008 > 21 22 H 0.96143727997046 0.75000000000000 0.09462957695625 1.008 > 22 23 H 0.53856272002954 0.25000000000000 0.59462957695625 1.008 > 23 24 H 0.03856272002954 0.25000000000000 0.90537042304375 1.008 > 24 *25 H 0.69317640163548 0.75000000000000 0.93213182707521 1.008 > 25 26 H 0.19317640163548 0.75000000000000 0.56786817292479 1.008 > 26 27 H 0.30682359836452 0.25000000000000 0.06786817292479 1.008 > 27 28 H 0.80682359836452 0.25000000000000 0.43213182707520 1.008 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.087920220000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.800089059999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.397382470000000 Atomic positions (fractional): *1 Rb 0.17048265455238 0.37500000000000 0.09486250245771 85.468 > 1 2 Rb 0.67048265455238 0.37500000000000 0.09486250245771 85.468 > 1 3 Rb 0.17048265455238 0.87500000000000 0.09486250245771 85.468 > 1 4 Rb 0.67048265455238 0.87500000000000 0.09486250245771 85.468 > 1 5 Rb 0.42048265455238 0.37500000000000 0.40513749754229 85.468 > 2 6 Rb 0.92048265455238 0.37500000000000 0.40513749754229 85.468 > 2 7 Rb 0.42048265455238 0.87500000000000 0.40513749754229 85.468 > 2 8 Rb 0.92048265455238 0.87500000000000 0.40513749754229 85.468 > 2 9 Rb 0.32951734544762 0.12500000000000 0.90513749754229 85.468 > 3 10 Rb 0.82951734544762 0.12500000000000 0.90513749754229 85.468 > 3 11 Rb 0.32951734544762 0.62500000000000 0.90513749754229 85.468 > 3 12 Rb 0.82951734544762 0.62500000000000 0.90513749754229 85.468 > 3 13 Rb 0.07951734544762 0.12500000000000 0.59486250245771 85.468 > 4 14 Rb 0.57951734544762 0.12500000000000 0.59486250245771 85.468 > 4 15 Rb 0.07951734544762 0.62500000000000 0.59486250245771 85.468 > 4 16 Rb 0.57951734544762 0.62500000000000 0.59486250245771 85.468 > 4 *17 Rb 0.00842494958662 0.37500000000000 0.81571372169801 85.468 > 5 18 Rb 0.50842494958662 0.37500000000000 0.81571372169801 85.468 > 5 19 Rb 0.00842494958662 0.87500000000000 0.81571372169801 85.468 > 5 20 Rb 0.50842494958662 0.87500000000000 0.81571372169801 85.468 > 5 21 Rb 0.25842494958662 0.37500000000000 0.68428627830199 85.468 > 6 22 Rb 0.75842494958662 0.37500000000000 0.68428627830199 85.468 > 6 23 Rb 0.25842494958662 0.87500000000000 0.68428627830199 85.468 > 6 24 Rb 0.75842494958662 0.87500000000000 0.68428627830199 85.468 > 6 25 Rb 0.49157505041338 0.12500000000000 0.18428627830199 85.468 > 7 26 Rb 0.99157505041338 0.12500000000000 0.18428627830199 85.468 > 7 27 Rb 0.49157505041338 0.62500000000000 0.18428627830199 85.468 > 7 28 Rb 0.99157505041338 0.62500000000000 0.18428627830199 85.468 > 7 29 Rb 0.24157505041338 0.12500000000000 0.31571372169801 85.468 > 8 30 Rb 0.74157505041338 0.12500000000000 0.31571372169801 85.468 > 8 31 Rb 0.24157505041338 0.62500000000000 0.31571372169801 85.468 > 8 32 Rb 0.74157505041338 0.62500000000000 0.31571372169801 85.468 > 8 *33 Zn 0.12880834508098 0.37500000000000 0.41698454602122 65.380 > 9 34 Zn 0.62880834508098 0.37500000000000 0.41698454602122 65.380 > 9 35 Zn 0.12880834508098 0.87500000000000 0.41698454602122 65.380 > 9 36 Zn 0.62880834508098 0.87500000000000 0.41698454602122 65.380 > 9 37 Zn 0.37880834508098 0.37500000000000 0.08301545397878 65.380 > 10 38 Zn 0.87880834508098 0.37500000000000 0.08301545397878 65.380 > 10 39 Zn 0.37880834508098 0.87500000000000 0.08301545397878 65.380 > 10 40 Zn 0.87880834508098 0.87500000000000 0.08301545397878 65.380 > 10 41 Zn 0.37119165491902 0.12500000000000 0.58301545397878 65.380 > 11 42 Zn 0.87119165491902 0.12500000000000 0.58301545397878 65.380 > 11 43 Zn 0.37119165491902 0.62500000000000 0.58301545397878 65.380 > 11 44 Zn 0.87119165491902 0.62500000000000 0.58301545397878 65.380 > 11 45 Zn 0.12119165491902 0.12500000000000 0.91698454602122 65.380 > 12 46 Zn 0.62119165491902 0.12500000000000 0.91698454602122 65.380 > 12 47 Zn 0.12119165491902 0.62500000000000 0.91698454602122 65.380 > 12 48 Zn 0.62119165491902 0.62500000000000 0.91698454602122 65.380 > 12 *49 H 0.09108720147745 0.48884537898312 0.34651473943548 1.008 > 13 50 H 0.59108720147745 0.48884537898312 0.34651473943548 1.008 > 13 51 H 0.09108720147745 0.98884537898312 0.34651473943548 1.008 > 13 52 H 0.59108720147745 0.98884537898312 0.34651473943548 1.008 > 13 53 H 0.34108720147745 0.26115462101688 0.15348526056452 1.008 > 14 54 H 0.84108720147745 0.26115462101688 0.15348526056452 1.008 > 14 55 H 0.34108720147745 0.76115462101688 0.15348526056452 1.008 > 14 56 H 0.84108720147745 0.76115462101688 0.15348526056452 1.008 > 14 57 H 0.40891279852255 0.23884537898312 0.65348526056453 1.008 > 15 58 H 0.90891279852255 0.23884537898312 0.65348526056453 1.008 > 15 59 H 0.40891279852255 0.73884537898312 0.65348526056453 1.008 > 15 60 H 0.90891279852255 0.73884537898312 0.65348526056453 1.008 > 15 61 H 0.15891279852255 0.01115462101688 0.84651473943547 1.008 > 16 62 H 0.65891279852255 0.01115462101688 0.84651473943547 1.008 > 16 63 H 0.15891279852255 0.51115462101688 0.84651473943547 1.008 > 16 64 H 0.65891279852255 0.51115462101688 0.84651473943547 1.008 > 16 65 H 0.40891279852255 0.01115462101688 0.65348526056453 1.008 > 17 66 H 0.90891279852255 0.01115462101688 0.65348526056453 1.008 > 17 67 H 0.40891279852255 0.51115462101688 0.65348526056453 1.008 > 17 68 H 0.90891279852255 0.51115462101688 0.65348526056453 1.008 > 17 69 H 0.15891279852255 0.23884537898312 0.84651473943547 1.008 > 18 70 H 0.65891279852255 0.23884537898312 0.84651473943547 1.008 > 18 71 H 0.15891279852255 0.73884537898312 0.84651473943547 1.008 > 18 72 H 0.65891279852255 0.73884537898312 0.84651473943547 1.008 > 18 73 H 0.09108720147745 0.26115462101688 0.34651473943548 1.008 > 19 74 H 0.59108720147745 0.26115462101688 0.34651473943548 1.008 > 19 75 H 0.09108720147745 0.76115462101688 0.34651473943548 1.008 > 19 76 H 0.59108720147745 0.76115462101688 0.34651473943548 1.008 > 19 77 H 0.34108720147745 0.48884537898312 0.15348526056452 1.008 > 20 78 H 0.84108720147745 0.48884537898312 0.15348526056452 1.008 > 20 79 H 0.34108720147745 0.98884537898312 0.15348526056452 1.008 > 20 80 H 0.84108720147745 0.98884537898312 0.15348526056452 1.008 > 20 *81 H 0.23071863998523 0.37500000000000 0.40537042304375 1.008 > 21 82 H 0.73071863998523 0.37500000000000 0.40537042304375 1.008 > 21 83 H 0.23071863998523 0.87500000000000 0.40537042304375 1.008 > 21 84 H 0.73071863998523 0.87500000000000 0.40537042304375 1.008 > 21 85 H 0.48071863998523 0.37500000000000 0.09462957695625 1.008 > 22 86 H 0.98071863998523 0.37500000000000 0.09462957695625 1.008 > 22 87 H 0.48071863998523 0.87500000000000 0.09462957695625 1.008 > 22 88 H 0.98071863998523 0.87500000000000 0.09462957695625 1.008 > 22 89 H 0.26928136001477 0.12500000000000 0.59462957695625 1.008 > 23 90 H 0.76928136001477 0.12500000000000 0.59462957695625 1.008 > 23 91 H 0.26928136001477 0.62500000000000 0.59462957695625 1.008 > 23 92 H 0.76928136001477 0.62500000000000 0.59462957695625 1.008 > 23 93 H 0.01928136001477 0.12500000000000 0.90537042304375 1.008 > 24 94 H 0.51928136001477 0.12500000000000 0.90537042304375 1.008 > 24 95 H 0.01928136001477 0.62500000000000 0.90537042304375 1.008 > 24 96 H 0.51928136001477 0.62500000000000 0.90537042304375 1.008 > 24 *97 H 0.34658820081774 0.37500000000000 0.93213182707521 1.008 > 25 98 H 0.84658820081774 0.37500000000000 0.93213182707521 1.008 > 25 99 H 0.34658820081774 0.87500000000000 0.93213182707521 1.008 > 25 100 H 0.84658820081774 0.87500000000000 0.93213182707521 1.008 > 25 101 H 0.09658820081774 0.37500000000000 0.56786817292479 1.008 > 26 102 H 0.59658820081774 0.37500000000000 0.56786817292479 1.008 > 26 103 H 0.09658820081774 0.87500000000000 0.56786817292479 1.008 > 26 104 H 0.59658820081774 0.87500000000000 0.56786817292479 1.008 > 26 105 H 0.15341179918226 0.12500000000000 0.06786817292479 1.008 > 27 106 H 0.65341179918226 0.12500000000000 0.06786817292479 1.008 > 27 107 H 0.15341179918226 0.62500000000000 0.06786817292479 1.008 > 27 108 H 0.65341179918226 0.62500000000000 0.06786817292479 1.008 > 27 109 H 0.40341179918226 0.12500000000000 0.43213182707520 1.008 > 28 110 H 0.90341179918226 0.12500000000000 0.43213182707520 1.008 > 28 111 H 0.40341179918226 0.62500000000000 0.43213182707520 1.008 > 28 112 H 0.90341179918226 0.62500000000000 0.43213182707520 1.008 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2965108 0.0000000 0.0000000 0.0000000 3.2723912 0.0000000 0.0000000 0.0000000 3.2328873 -------------------------- Born effective charges -------------------------- 1 Rb 1.1554924 0.0000000 0.0025558 0.0000000 1.0789642 0.0000000 -0.0175642 0.0000000 1.1115822 2 Rb 1.1554924 0.0000000 -0.0025558 0.0000000 1.0789642 0.0000000 0.0175642 0.0000000 1.1115822 3 Rb 1.1554924 0.0000000 0.0025558 0.0000000 1.0789642 0.0000000 -0.0175642 0.0000000 1.1115822 4 Rb 1.1554924 0.0000000 -0.0025558 0.0000000 1.0789642 0.0000000 0.0175642 0.0000000 1.1115822 5 Rb 1.0525065 0.0000000 -0.0167619 0.0000000 1.1555604 0.0000000 -0.0136493 0.0000000 1.1023155 6 Rb 1.0525065 0.0000000 0.0167619 0.0000000 1.1555604 0.0000000 0.0136493 0.0000000 1.1023155 7 Rb 1.0525065 0.0000000 -0.0167619 0.0000000 1.1555604 0.0000000 -0.0136493 0.0000000 1.1023155 8 Rb 1.0525065 0.0000000 0.0167619 0.0000000 1.1555604 0.0000000 0.0136493 0.0000000 1.1023155 9 Zn 0.8008608 0.0000000 -0.0294453 0.0000000 0.7374614 0.0000000 -0.0180887 0.0000000 0.7093674 10 Zn 0.8008608 0.0000000 0.0294453 0.0000000 0.7374614 0.0000000 0.0180887 0.0000000 0.7093674 11 Zn 0.8008608 0.0000000 -0.0294453 0.0000000 0.7374614 0.0000000 -0.0180887 0.0000000 0.7093674 12 Zn 0.8008608 0.0000000 0.0294453 0.0000000 0.7374614 0.0000000 0.0180887 0.0000000 0.7093674 13 H -0.6617409 0.1187272 -0.0725858 0.1337875 -0.8980021 0.1740621 -0.0414197 0.1615374 -0.6650451 14 H -0.6617409 -0.1187272 0.0725858 -0.1337875 -0.8980021 0.1740621 0.0414197 0.1615374 -0.6650451 15 H -0.6617409 -0.1187272 -0.0725858 -0.1337875 -0.8980021 -0.1740621 -0.0414197 -0.1615374 -0.6650451 16 H -0.6617409 0.1187272 0.0725858 0.1337875 -0.8980021 -0.1740621 0.0414197 -0.1615374 -0.6650451 17 H -0.6617409 0.1187272 -0.0725858 0.1337875 -0.8980021 0.1740621 -0.0414197 0.1615374 -0.6650451 18 H -0.6617409 -0.1187272 0.0725858 -0.1337875 -0.8980021 0.1740621 0.0414197 0.1615374 -0.6650451 19 H -0.6617409 -0.1187272 -0.0725858 -0.1337875 -0.8980021 -0.1740621 -0.0414197 -0.1615374 -0.6650451 20 H -0.6617409 0.1187272 0.0725858 0.1337875 -0.8980021 -0.1740621 0.0414197 -0.1615374 -0.6650451 21 H -1.0604662 0.0000000 0.0013531 0.0000000 -0.5847305 0.0000000 0.0111847 0.0000000 -0.5926331 22 H -1.0604662 0.0000000 -0.0013531 0.0000000 -0.5847305 0.0000000 -0.0111847 0.0000000 -0.5926331 23 H -1.0604662 0.0000000 0.0013531 0.0000000 -0.5847305 0.0000000 0.0111847 0.0000000 -0.5926331 24 H -1.0604662 0.0000000 -0.0013531 0.0000000 -0.5847305 0.0000000 -0.0111847 0.0000000 -0.5926331 25 H -0.6249117 0.0000000 -0.1280767 0.0000000 -0.5912511 0.0000000 -0.1229394 0.0000000 -1.0005418 26 H -0.6249117 0.0000000 0.1280767 0.0000000 -0.5912511 0.0000000 0.1229394 0.0000000 -1.0005418 27 H -0.6249117 0.0000000 -0.1280767 0.0000000 -0.5912511 0.0000000 -0.1229394 0.0000000 -1.0005418 28 H -0.6249117 0.0000000 0.1280767 0.0000000 -0.5912511 0.0000000 0.1229394 0.0000000 -1.0005418 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1898 Number of blocks in projector: 1898 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: 492 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 274 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 274 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 274 Use standard eigh solver. Tree of FC basis block matrices: - (1898, 1864), data: False |-- (274, 268), data: True |-- (274, 268), data: True |-- (274, 268), data: True |-- (292, 290), data: True |-- (292, 290), data: True |-- (492, 480), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 480 - Time: 3.018 Solver_block: 200 / 480 - Time: 3.034 Solver_block: 300 / 480 - Time: 3.033 Solver_block: 400 / 480 - Time: 3.033 Solver_block: 480 / 480 - Time: 2.451 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 14.618 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1898 Number of blocks in projector: 1898 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: 492 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 274 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 274 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 274 Use standard eigh solver. Tree of FC basis block matrices: - (1898, 1864), data: False |-- (274, 268), data: True |-- (274, 268), data: True |-- (274, 268), data: True |-- (292, 290), data: True |-- (292, 290), data: True |-- (492, 480), 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 21:59:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:59:09]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.043960110000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.900044530000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.397382470000000 Atomic positions (fractional): 1 Rb 0.34096530910477 0.75000000000000 0.09486250245771 85.468 2 Rb 0.84096530910476 0.75000000000000 0.40513749754229 85.468 3 Rb 0.65903469089524 0.25000000000000 0.90513749754229 85.468 4 Rb 0.15903469089524 0.25000000000000 0.59486250245771 85.468 5 Rb 0.01684989917323 0.75000000000000 0.81571372169801 85.468 6 Rb 0.51684989917323 0.75000000000000 0.68428627830199 85.468 7 Rb 0.98315010082677 0.25000000000000 0.18428627830199 85.468 8 Rb 0.48315010082677 0.25000000000000 0.31571372169801 85.468 9 Zn 0.25761669016197 0.75000000000000 0.41698454602122 65.380 10 Zn 0.75761669016197 0.75000000000000 0.08301545397878 65.380 11 Zn 0.74238330983803 0.25000000000000 0.58301545397878 65.380 12 Zn 0.24238330983803 0.25000000000000 0.91698454602122 65.380 13 H 0.18217440295490 0.97769075796624 0.34651473943548 1.008 14 H 0.68217440295490 0.52230924203376 0.15348526056452 1.008 15 H 0.81782559704510 0.47769075796624 0.65348526056453 1.008 16 H 0.31782559704510 0.02230924203376 0.84651473943547 1.008 17 H 0.81782559704510 0.02230924203376 0.65348526056453 1.008 18 H 0.31782559704510 0.47769075796624 0.84651473943547 1.008 19 H 0.18217440295490 0.52230924203376 0.34651473943548 1.008 20 H 0.68217440295490 0.97769075796624 0.15348526056452 1.008 21 H 0.46143727997046 0.75000000000000 0.40537042304375 1.008 22 H 0.96143727997046 0.75000000000000 0.09462957695625 1.008 23 H 0.53856272002954 0.25000000000000 0.59462957695625 1.008 24 H 0.03856272002954 0.25000000000000 0.90537042304375 1.008 25 H 0.69317640163548 0.75000000000000 0.93213182707521 1.008 26 H 0.19317640163548 0.75000000000000 0.56786817292479 1.008 27 H 0.30682359836452 0.25000000000000 0.06786817292479 1.008 28 H 0.80682359836452 0.25000000000000 0.43213182707520 1.008 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.087920220000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.800089059999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.397382470000000 Atomic positions (fractional): 1 Rb 0.17048265455238 0.37500000000000 0.09486250245771 85.468 > 1 2 Rb 0.67048265455238 0.37500000000000 0.09486250245771 85.468 > 1 3 Rb 0.17048265455238 0.87500000000000 0.09486250245771 85.468 > 1 4 Rb 0.67048265455238 0.87500000000000 0.09486250245771 85.468 > 1 5 Rb 0.42048265455238 0.37500000000000 0.40513749754229 85.468 > 5 6 Rb 0.92048265455238 0.37500000000000 0.40513749754229 85.468 > 5 7 Rb 0.42048265455238 0.87500000000000 0.40513749754229 85.468 > 5 8 Rb 0.92048265455238 0.87500000000000 0.40513749754229 85.468 > 5 9 Rb 0.32951734544762 0.12500000000000 0.90513749754229 85.468 > 9 10 Rb 0.82951734544762 0.12500000000000 0.90513749754229 85.468 > 9 11 Rb 0.32951734544762 0.62500000000000 0.90513749754229 85.468 > 9 12 Rb 0.82951734544762 0.62500000000000 0.90513749754229 85.468 > 9 13 Rb 0.07951734544762 0.12500000000000 0.59486250245771 85.468 > 13 14 Rb 0.57951734544762 0.12500000000000 0.59486250245771 85.468 > 13 15 Rb 0.07951734544762 0.62500000000000 0.59486250245771 85.468 > 13 16 Rb 0.57951734544762 0.62500000000000 0.59486250245771 85.468 > 13 17 Rb 0.00842494958662 0.37500000000000 0.81571372169801 85.468 > 17 18 Rb 0.50842494958662 0.37500000000000 0.81571372169801 85.468 > 17 19 Rb 0.00842494958662 0.87500000000000 0.81571372169801 85.468 > 17 20 Rb 0.50842494958662 0.87500000000000 0.81571372169801 85.468 > 17 21 Rb 0.25842494958662 0.37500000000000 0.68428627830199 85.468 > 21 22 Rb 0.75842494958662 0.37500000000000 0.68428627830199 85.468 > 21 23 Rb 0.25842494958662 0.87500000000000 0.68428627830199 85.468 > 21 24 Rb 0.75842494958662 0.87500000000000 0.68428627830199 85.468 > 21 25 Rb 0.49157505041338 0.12500000000000 0.18428627830199 85.468 > 25 26 Rb 0.99157505041338 0.12500000000000 0.18428627830199 85.468 > 25 27 Rb 0.49157505041338 0.62500000000000 0.18428627830199 85.468 > 25 28 Rb 0.99157505041338 0.62500000000000 0.18428627830199 85.468 > 25 29 Rb 0.24157505041338 0.12500000000000 0.31571372169801 85.468 > 29 30 Rb 0.74157505041338 0.12500000000000 0.31571372169801 85.468 > 29 31 Rb 0.24157505041338 0.62500000000000 0.31571372169801 85.468 > 29 32 Rb 0.74157505041338 0.62500000000000 0.31571372169801 85.468 > 29 33 Zn 0.12880834508098 0.37500000000000 0.41698454602122 65.380 > 33 34 Zn 0.62880834508098 0.37500000000000 0.41698454602122 65.380 > 33 35 Zn 0.12880834508098 0.87500000000000 0.41698454602122 65.380 > 33 36 Zn 0.62880834508098 0.87500000000000 0.41698454602122 65.380 > 33 37 Zn 0.37880834508098 0.37500000000000 0.08301545397878 65.380 > 37 38 Zn 0.87880834508098 0.37500000000000 0.08301545397878 65.380 > 37 39 Zn 0.37880834508098 0.87500000000000 0.08301545397878 65.380 > 37 40 Zn 0.87880834508098 0.87500000000000 0.08301545397878 65.380 > 37 41 Zn 0.37119165491902 0.12500000000000 0.58301545397878 65.380 > 41 42 Zn 0.87119165491902 0.12500000000000 0.58301545397878 65.380 > 41 43 Zn 0.37119165491902 0.62500000000000 0.58301545397878 65.380 > 41 44 Zn 0.87119165491902 0.62500000000000 0.58301545397878 65.380 > 41 45 Zn 0.12119165491902 0.12500000000000 0.91698454602122 65.380 > 45 46 Zn 0.62119165491902 0.12500000000000 0.91698454602122 65.380 > 45 47 Zn 0.12119165491902 0.62500000000000 0.91698454602122 65.380 > 45 48 Zn 0.62119165491902 0.62500000000000 0.91698454602122 65.380 > 45 49 H 0.09108720147745 0.48884537898312 0.34651473943548 1.008 > 49 50 H 0.59108720147745 0.48884537898312 0.34651473943548 1.008 > 49 51 H 0.09108720147745 0.98884537898312 0.34651473943548 1.008 > 49 52 H 0.59108720147745 0.98884537898312 0.34651473943548 1.008 > 49 53 H 0.34108720147745 0.26115462101688 0.15348526056452 1.008 > 53 54 H 0.84108720147745 0.26115462101688 0.15348526056452 1.008 > 53 55 H 0.34108720147745 0.76115462101688 0.15348526056452 1.008 > 53 56 H 0.84108720147745 0.76115462101688 0.15348526056452 1.008 > 53 57 H 0.40891279852255 0.23884537898312 0.65348526056453 1.008 > 57 58 H 0.90891279852255 0.23884537898312 0.65348526056453 1.008 > 57 59 H 0.40891279852255 0.73884537898312 0.65348526056453 1.008 > 57 60 H 0.90891279852255 0.73884537898312 0.65348526056453 1.008 > 57 61 H 0.15891279852255 0.01115462101688 0.84651473943547 1.008 > 61 62 H 0.65891279852255 0.01115462101688 0.84651473943547 1.008 > 61 63 H 0.15891279852255 0.51115462101688 0.84651473943547 1.008 > 61 64 H 0.65891279852255 0.51115462101688 0.84651473943547 1.008 > 61 65 H 0.40891279852255 0.01115462101688 0.65348526056453 1.008 > 65 66 H 0.90891279852255 0.01115462101688 0.65348526056453 1.008 > 65 67 H 0.40891279852255 0.51115462101688 0.65348526056453 1.008 > 65 68 H 0.90891279852255 0.51115462101688 0.65348526056453 1.008 > 65 69 H 0.15891279852255 0.23884537898312 0.84651473943547 1.008 > 69 70 H 0.65891279852255 0.23884537898312 0.84651473943547 1.008 > 69 71 H 0.15891279852255 0.73884537898312 0.84651473943547 1.008 > 69 72 H 0.65891279852255 0.73884537898312 0.84651473943547 1.008 > 69 73 H 0.09108720147745 0.26115462101688 0.34651473943548 1.008 > 73 74 H 0.59108720147745 0.26115462101688 0.34651473943548 1.008 > 73 75 H 0.09108720147745 0.76115462101688 0.34651473943548 1.008 > 73 76 H 0.59108720147745 0.76115462101688 0.34651473943548 1.008 > 73 77 H 0.34108720147745 0.48884537898312 0.15348526056452 1.008 > 77 78 H 0.84108720147745 0.48884537898312 0.15348526056452 1.008 > 77 79 H 0.34108720147745 0.98884537898312 0.15348526056452 1.008 > 77 80 H 0.84108720147745 0.98884537898312 0.15348526056452 1.008 > 77 81 H 0.23071863998523 0.37500000000000 0.40537042304375 1.008 > 81 82 H 0.73071863998523 0.37500000000000 0.40537042304375 1.008 > 81 83 H 0.23071863998523 0.87500000000000 0.40537042304375 1.008 > 81 84 H 0.73071863998523 0.87500000000000 0.40537042304375 1.008 > 81 85 H 0.48071863998523 0.37500000000000 0.09462957695625 1.008 > 85 86 H 0.98071863998523 0.37500000000000 0.09462957695625 1.008 > 85 87 H 0.48071863998523 0.87500000000000 0.09462957695625 1.008 > 85 88 H 0.98071863998523 0.87500000000000 0.09462957695625 1.008 > 85 89 H 0.26928136001477 0.12500000000000 0.59462957695625 1.008 > 89 90 H 0.76928136001477 0.12500000000000 0.59462957695625 1.008 > 89 91 H 0.26928136001477 0.62500000000000 0.59462957695625 1.008 > 89 92 H 0.76928136001477 0.62500000000000 0.59462957695625 1.008 > 89 93 H 0.01928136001477 0.12500000000000 0.90537042304375 1.008 > 93 94 H 0.51928136001477 0.12500000000000 0.90537042304375 1.008 > 93 95 H 0.01928136001477 0.62500000000000 0.90537042304375 1.008 > 93 96 H 0.51928136001477 0.62500000000000 0.90537042304375 1.008 > 93 97 H 0.34658820081774 0.37500000000000 0.93213182707521 1.008 > 97 98 H 0.84658820081774 0.37500000000000 0.93213182707521 1.008 > 97 99 H 0.34658820081774 0.87500000000000 0.93213182707521 1.008 > 97 100 H 0.84658820081774 0.87500000000000 0.93213182707521 1.008 > 97 101 H 0.09658820081774 0.37500000000000 0.56786817292479 1.008 > 101 102 H 0.59658820081774 0.37500000000000 0.56786817292479 1.008 > 101 103 H 0.09658820081774 0.87500000000000 0.56786817292479 1.008 > 101 104 H 0.59658820081774 0.87500000000000 0.56786817292479 1.008 > 101 105 H 0.15341179918226 0.12500000000000 0.06786817292479 1.008 > 105 106 H 0.65341179918226 0.12500000000000 0.06786817292479 1.008 > 105 107 H 0.15341179918226 0.62500000000000 0.06786817292479 1.008 > 105 108 H 0.65341179918226 0.62500000000000 0.06786817292479 1.008 > 105 109 H 0.40341179918226 0.12500000000000 0.43213182707520 1.008 > 109 110 H 0.90341179918226 0.12500000000000 0.43213182707520 1.008 > 109 111 H 0.40341179918226 0.62500000000000 0.43213182707520 1.008 > 109 112 H 0.90341179918226 0.62500000000000 0.43213182707520 1.008 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2965108 0.0000000 0.0000000 0.0000000 3.2723912 0.0000000 0.0000000 0.0000000 3.2328873 -------------------------- Born effective charges -------------------------- 1 Rb 1.1554924 0.0000000 0.0025558 0.0000000 1.0789642 0.0000000 -0.0175642 0.0000000 1.1115822 2 Rb 1.1554924 0.0000000 -0.0025558 0.0000000 1.0789642 0.0000000 0.0175642 0.0000000 1.1115822 3 Rb 1.1554924 0.0000000 0.0025558 0.0000000 1.0789642 0.0000000 -0.0175642 0.0000000 1.1115822 4 Rb 1.1554924 0.0000000 -0.0025558 0.0000000 1.0789642 0.0000000 0.0175642 0.0000000 1.1115822 5 Rb 1.0525065 0.0000000 -0.0167619 0.0000000 1.1555604 0.0000000 -0.0136493 0.0000000 1.1023155 6 Rb 1.0525065 0.0000000 0.0167619 0.0000000 1.1555604 0.0000000 0.0136493 0.0000000 1.1023155 7 Rb 1.0525065 0.0000000 -0.0167619 0.0000000 1.1555604 0.0000000 -0.0136493 0.0000000 1.1023155 8 Rb 1.0525065 0.0000000 0.0167619 0.0000000 1.1555604 0.0000000 0.0136493 0.0000000 1.1023155 9 Zn 0.8008608 0.0000000 -0.0294453 0.0000000 0.7374614 0.0000000 -0.0180887 0.0000000 0.7093674 10 Zn 0.8008608 0.0000000 0.0294453 0.0000000 0.7374614 0.0000000 0.0180887 0.0000000 0.7093674 11 Zn 0.8008608 0.0000000 -0.0294453 0.0000000 0.7374614 0.0000000 -0.0180887 0.0000000 0.7093674 12 Zn 0.8008608 0.0000000 0.0294453 0.0000000 0.7374614 0.0000000 0.0180887 0.0000000 0.7093674 13 H -0.6617409 0.1187272 -0.0725858 0.1337875 -0.8980021 0.1740621 -0.0414197 0.1615374 -0.6650451 14 H -0.6617409 -0.1187272 0.0725858 -0.1337875 -0.8980021 0.1740621 0.0414197 0.1615374 -0.6650451 15 H -0.6617409 -0.1187272 -0.0725858 -0.1337875 -0.8980021 -0.1740621 -0.0414197 -0.1615374 -0.6650451 16 H -0.6617409 0.1187272 0.0725858 0.1337875 -0.8980021 -0.1740621 0.0414197 -0.1615374 -0.6650451 17 H -0.6617409 0.1187272 -0.0725858 0.1337875 -0.8980021 0.1740621 -0.0414197 0.1615374 -0.6650451 18 H -0.6617409 -0.1187272 0.0725858 -0.1337875 -0.8980021 0.1740621 0.0414197 0.1615374 -0.6650451 19 H -0.6617409 -0.1187272 -0.0725858 -0.1337875 -0.8980021 -0.1740621 -0.0414197 -0.1615374 -0.6650451 20 H -0.6617409 0.1187272 0.0725858 0.1337875 -0.8980021 -0.1740621 0.0414197 -0.1615374 -0.6650451 21 H -1.0604662 0.0000000 0.0013531 0.0000000 -0.5847305 0.0000000 0.0111847 0.0000000 -0.5926331 22 H -1.0604662 0.0000000 -0.0013531 0.0000000 -0.5847305 0.0000000 -0.0111847 0.0000000 -0.5926331 23 H -1.0604662 0.0000000 0.0013531 0.0000000 -0.5847305 0.0000000 0.0111847 0.0000000 -0.5926331 24 H -1.0604662 0.0000000 -0.0013531 0.0000000 -0.5847305 0.0000000 -0.0111847 0.0000000 -0.5926331 25 H -0.6249117 0.0000000 -0.1280767 0.0000000 -0.5912511 0.0000000 -0.1229394 0.0000000 -1.0005418 26 H -0.6249117 0.0000000 0.1280767 0.0000000 -0.5912511 0.0000000 0.1229394 0.0000000 -1.0005418 27 H -0.6249117 0.0000000 -0.1280767 0.0000000 -0.5912511 0.0000000 -0.1229394 0.0000000 -1.0005418 28 H -0.6249117 0.0000000 0.1280767 0.0000000 -0.5912511 0.0000000 0.1229394 0.0000000 -1.0005418 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (yxy) 0.00000001 (yxy) 0.00000001 (yyx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zy) -0.00000000 (zy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 21:59:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:59:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.043960110000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.900044530000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.397382470000000 Atomic positions (fractional): 1 Rb 0.34096530910477 0.75000000000000 0.09486250245771 85.468 2 Rb 0.84096530910476 0.75000000000000 0.40513749754229 85.468 3 Rb 0.65903469089524 0.25000000000000 0.90513749754229 85.468 4 Rb 0.15903469089524 0.25000000000000 0.59486250245771 85.468 5 Rb 0.01684989917323 0.75000000000000 0.81571372169801 85.468 6 Rb 0.51684989917323 0.75000000000000 0.68428627830199 85.468 7 Rb 0.98315010082677 0.25000000000000 0.18428627830199 85.468 8 Rb 0.48315010082677 0.25000000000000 0.31571372169801 85.468 9 Zn 0.25761669016197 0.75000000000000 0.41698454602122 65.380 10 Zn 0.75761669016197 0.75000000000000 0.08301545397878 65.380 11 Zn 0.74238330983803 0.25000000000000 0.58301545397878 65.380 12 Zn 0.24238330983803 0.25000000000000 0.91698454602122 65.380 13 H 0.18217440295490 0.97769075796624 0.34651473943548 1.008 14 H 0.68217440295490 0.52230924203376 0.15348526056452 1.008 15 H 0.81782559704510 0.47769075796624 0.65348526056453 1.008 16 H 0.31782559704510 0.02230924203376 0.84651473943547 1.008 17 H 0.81782559704510 0.02230924203376 0.65348526056453 1.008 18 H 0.31782559704510 0.47769075796624 0.84651473943547 1.008 19 H 0.18217440295490 0.52230924203376 0.34651473943548 1.008 20 H 0.68217440295490 0.97769075796624 0.15348526056452 1.008 21 H 0.46143727997046 0.75000000000000 0.40537042304375 1.008 22 H 0.96143727997046 0.75000000000000 0.09462957695625 1.008 23 H 0.53856272002954 0.25000000000000 0.59462957695625 1.008 24 H 0.03856272002954 0.25000000000000 0.90537042304375 1.008 25 H 0.69317640163548 0.75000000000000 0.93213182707521 1.008 26 H 0.19317640163548 0.75000000000000 0.56786817292479 1.008 27 H 0.30682359836452 0.25000000000000 0.06786817292479 1.008 28 H 0.80682359836452 0.25000000000000 0.43213182707520 1.008 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.087920220000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.800089059999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.397382470000000 Atomic positions (fractional): 1 Rb 0.17048265455238 0.37500000000000 0.09486250245771 85.468 > 1 2 Rb 0.67048265455238 0.37500000000000 0.09486250245771 85.468 > 1 3 Rb 0.17048265455238 0.87500000000000 0.09486250245771 85.468 > 1 4 Rb 0.67048265455238 0.87500000000000 0.09486250245771 85.468 > 1 5 Rb 0.42048265455238 0.37500000000000 0.40513749754229 85.468 > 5 6 Rb 0.92048265455238 0.37500000000000 0.40513749754229 85.468 > 5 7 Rb 0.42048265455238 0.87500000000000 0.40513749754229 85.468 > 5 8 Rb 0.92048265455238 0.87500000000000 0.40513749754229 85.468 > 5 9 Rb 0.32951734544762 0.12500000000000 0.90513749754229 85.468 > 9 10 Rb 0.82951734544762 0.12500000000000 0.90513749754229 85.468 > 9 11 Rb 0.32951734544762 0.62500000000000 0.90513749754229 85.468 > 9 12 Rb 0.82951734544762 0.62500000000000 0.90513749754229 85.468 > 9 13 Rb 0.07951734544762 0.12500000000000 0.59486250245771 85.468 > 13 14 Rb 0.57951734544762 0.12500000000000 0.59486250245771 85.468 > 13 15 Rb 0.07951734544762 0.62500000000000 0.59486250245771 85.468 > 13 16 Rb 0.57951734544762 0.62500000000000 0.59486250245771 85.468 > 13 17 Rb 0.00842494958662 0.37500000000000 0.81571372169801 85.468 > 17 18 Rb 0.50842494958662 0.37500000000000 0.81571372169801 85.468 > 17 19 Rb 0.00842494958662 0.87500000000000 0.81571372169801 85.468 > 17 20 Rb 0.50842494958662 0.87500000000000 0.81571372169801 85.468 > 17 21 Rb 0.25842494958662 0.37500000000000 0.68428627830199 85.468 > 21 22 Rb 0.75842494958662 0.37500000000000 0.68428627830199 85.468 > 21 23 Rb 0.25842494958662 0.87500000000000 0.68428627830199 85.468 > 21 24 Rb 0.75842494958662 0.87500000000000 0.68428627830199 85.468 > 21 25 Rb 0.49157505041338 0.12500000000000 0.18428627830199 85.468 > 25 26 Rb 0.99157505041338 0.12500000000000 0.18428627830199 85.468 > 25 27 Rb 0.49157505041338 0.62500000000000 0.18428627830199 85.468 > 25 28 Rb 0.99157505041338 0.62500000000000 0.18428627830199 85.468 > 25 29 Rb 0.24157505041338 0.12500000000000 0.31571372169801 85.468 > 29 30 Rb 0.74157505041338 0.12500000000000 0.31571372169801 85.468 > 29 31 Rb 0.24157505041338 0.62500000000000 0.31571372169801 85.468 > 29 32 Rb 0.74157505041338 0.62500000000000 0.31571372169801 85.468 > 29 33 Zn 0.12880834508098 0.37500000000000 0.41698454602122 65.380 > 33 34 Zn 0.62880834508098 0.37500000000000 0.41698454602122 65.380 > 33 35 Zn 0.12880834508098 0.87500000000000 0.41698454602122 65.380 > 33 36 Zn 0.62880834508098 0.87500000000000 0.41698454602122 65.380 > 33 37 Zn 0.37880834508098 0.37500000000000 0.08301545397878 65.380 > 37 38 Zn 0.87880834508098 0.37500000000000 0.08301545397878 65.380 > 37 39 Zn 0.37880834508098 0.87500000000000 0.08301545397878 65.380 > 37 40 Zn 0.87880834508098 0.87500000000000 0.08301545397878 65.380 > 37 41 Zn 0.37119165491902 0.12500000000000 0.58301545397878 65.380 > 41 42 Zn 0.87119165491902 0.12500000000000 0.58301545397878 65.380 > 41 43 Zn 0.37119165491902 0.62500000000000 0.58301545397878 65.380 > 41 44 Zn 0.87119165491902 0.62500000000000 0.58301545397878 65.380 > 41 45 Zn 0.12119165491902 0.12500000000000 0.91698454602122 65.380 > 45 46 Zn 0.62119165491902 0.12500000000000 0.91698454602122 65.380 > 45 47 Zn 0.12119165491902 0.62500000000000 0.91698454602122 65.380 > 45 48 Zn 0.62119165491902 0.62500000000000 0.91698454602122 65.380 > 45 49 H 0.09108720147745 0.48884537898312 0.34651473943548 1.008 > 49 50 H 0.59108720147745 0.48884537898312 0.34651473943548 1.008 > 49 51 H 0.09108720147745 0.98884537898312 0.34651473943548 1.008 > 49 52 H 0.59108720147745 0.98884537898312 0.34651473943548 1.008 > 49 53 H 0.34108720147745 0.26115462101688 0.15348526056452 1.008 > 53 54 H 0.84108720147745 0.26115462101688 0.15348526056452 1.008 > 53 55 H 0.34108720147745 0.76115462101688 0.15348526056452 1.008 > 53 56 H 0.84108720147745 0.76115462101688 0.15348526056452 1.008 > 53 57 H 0.40891279852255 0.23884537898312 0.65348526056453 1.008 > 57 58 H 0.90891279852255 0.23884537898312 0.65348526056453 1.008 > 57 59 H 0.40891279852255 0.73884537898312 0.65348526056453 1.008 > 57 60 H 0.90891279852255 0.73884537898312 0.65348526056453 1.008 > 57 61 H 0.15891279852255 0.01115462101688 0.84651473943547 1.008 > 61 62 H 0.65891279852255 0.01115462101688 0.84651473943547 1.008 > 61 63 H 0.15891279852255 0.51115462101688 0.84651473943547 1.008 > 61 64 H 0.65891279852255 0.51115462101688 0.84651473943547 1.008 > 61 65 H 0.40891279852255 0.01115462101688 0.65348526056453 1.008 > 65 66 H 0.90891279852255 0.01115462101688 0.65348526056453 1.008 > 65 67 H 0.40891279852255 0.51115462101688 0.65348526056453 1.008 > 65 68 H 0.90891279852255 0.51115462101688 0.65348526056453 1.008 > 65 69 H 0.15891279852255 0.23884537898312 0.84651473943547 1.008 > 69 70 H 0.65891279852255 0.23884537898312 0.84651473943547 1.008 > 69 71 H 0.15891279852255 0.73884537898312 0.84651473943547 1.008 > 69 72 H 0.65891279852255 0.73884537898312 0.84651473943547 1.008 > 69 73 H 0.09108720147745 0.26115462101688 0.34651473943548 1.008 > 73 74 H 0.59108720147745 0.26115462101688 0.34651473943548 1.008 > 73 75 H 0.09108720147745 0.76115462101688 0.34651473943548 1.008 > 73 76 H 0.59108720147745 0.76115462101688 0.34651473943548 1.008 > 73 77 H 0.34108720147745 0.48884537898312 0.15348526056452 1.008 > 77 78 H 0.84108720147745 0.48884537898312 0.15348526056452 1.008 > 77 79 H 0.34108720147745 0.98884537898312 0.15348526056452 1.008 > 77 80 H 0.84108720147745 0.98884537898312 0.15348526056452 1.008 > 77 81 H 0.23071863998523 0.37500000000000 0.40537042304375 1.008 > 81 82 H 0.73071863998523 0.37500000000000 0.40537042304375 1.008 > 81 83 H 0.23071863998523 0.87500000000000 0.40537042304375 1.008 > 81 84 H 0.73071863998523 0.87500000000000 0.40537042304375 1.008 > 81 85 H 0.48071863998523 0.37500000000000 0.09462957695625 1.008 > 85 86 H 0.98071863998523 0.37500000000000 0.09462957695625 1.008 > 85 87 H 0.48071863998523 0.87500000000000 0.09462957695625 1.008 > 85 88 H 0.98071863998523 0.87500000000000 0.09462957695625 1.008 > 85 89 H 0.26928136001477 0.12500000000000 0.59462957695625 1.008 > 89 90 H 0.76928136001477 0.12500000000000 0.59462957695625 1.008 > 89 91 H 0.26928136001477 0.62500000000000 0.59462957695625 1.008 > 89 92 H 0.76928136001477 0.62500000000000 0.59462957695625 1.008 > 89 93 H 0.01928136001477 0.12500000000000 0.90537042304375 1.008 > 93 94 H 0.51928136001477 0.12500000000000 0.90537042304375 1.008 > 93 95 H 0.01928136001477 0.62500000000000 0.90537042304375 1.008 > 93 96 H 0.51928136001477 0.62500000000000 0.90537042304375 1.008 > 93 97 H 0.34658820081774 0.37500000000000 0.93213182707521 1.008 > 97 98 H 0.84658820081774 0.37500000000000 0.93213182707521 1.008 > 97 99 H 0.34658820081774 0.87500000000000 0.93213182707521 1.008 > 97 100 H 0.84658820081774 0.87500000000000 0.93213182707521 1.008 > 97 101 H 0.09658820081774 0.37500000000000 0.56786817292479 1.008 > 101 102 H 0.59658820081774 0.37500000000000 0.56786817292479 1.008 > 101 103 H 0.09658820081774 0.87500000000000 0.56786817292479 1.008 > 101 104 H 0.59658820081774 0.87500000000000 0.56786817292479 1.008 > 101 105 H 0.15341179918226 0.12500000000000 0.06786817292479 1.008 > 105 106 H 0.65341179918226 0.12500000000000 0.06786817292479 1.008 > 105 107 H 0.15341179918226 0.62500000000000 0.06786817292479 1.008 > 105 108 H 0.65341179918226 0.62500000000000 0.06786817292479 1.008 > 105 109 H 0.40341179918226 0.12500000000000 0.43213182707520 1.008 > 109 110 H 0.90341179918226 0.12500000000000 0.43213182707520 1.008 > 109 111 H 0.40341179918226 0.62500000000000 0.43213182707520 1.008 > 109 112 H 0.90341179918226 0.62500000000000 0.43213182707520 1.008 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.2965108 0.0000000 0.0000000 0.0000000 3.2723912 0.0000000 0.0000000 0.0000000 3.2328873 -------------------------- Born effective charges -------------------------- 1 Rb 1.1554924 0.0000000 0.0025558 0.0000000 1.0789642 0.0000000 -0.0175642 0.0000000 1.1115822 2 Rb 1.1554924 0.0000000 -0.0025558 0.0000000 1.0789642 0.0000000 0.0175642 0.0000000 1.1115822 3 Rb 1.1554924 0.0000000 0.0025558 0.0000000 1.0789642 0.0000000 -0.0175642 0.0000000 1.1115822 4 Rb 1.1554924 0.0000000 -0.0025558 0.0000000 1.0789642 0.0000000 0.0175642 0.0000000 1.1115822 5 Rb 1.0525065 0.0000000 -0.0167619 0.0000000 1.1555604 0.0000000 -0.0136493 0.0000000 1.1023155 6 Rb 1.0525065 0.0000000 0.0167619 0.0000000 1.1555604 0.0000000 0.0136493 0.0000000 1.1023155 7 Rb 1.0525065 0.0000000 -0.0167619 0.0000000 1.1555604 0.0000000 -0.0136493 0.0000000 1.1023155 8 Rb 1.0525065 0.0000000 0.0167619 0.0000000 1.1555604 0.0000000 0.0136493 0.0000000 1.1023155 9 Zn 0.8008608 0.0000000 -0.0294453 0.0000000 0.7374614 0.0000000 -0.0180887 0.0000000 0.7093674 10 Zn 0.8008608 0.0000000 0.0294453 0.0000000 0.7374614 0.0000000 0.0180887 0.0000000 0.7093674 11 Zn 0.8008608 0.0000000 -0.0294453 0.0000000 0.7374614 0.0000000 -0.0180887 0.0000000 0.7093674 12 Zn 0.8008608 0.0000000 0.0294453 0.0000000 0.7374614 0.0000000 0.0180887 0.0000000 0.7093674 13 H -0.6617409 0.1187272 -0.0725858 0.1337875 -0.8980021 0.1740621 -0.0414197 0.1615374 -0.6650451 14 H -0.6617409 -0.1187272 0.0725858 -0.1337875 -0.8980021 0.1740621 0.0414197 0.1615374 -0.6650451 15 H -0.6617409 -0.1187272 -0.0725858 -0.1337875 -0.8980021 -0.1740621 -0.0414197 -0.1615374 -0.6650451 16 H -0.6617409 0.1187272 0.0725858 0.1337875 -0.8980021 -0.1740621 0.0414197 -0.1615374 -0.6650451 17 H -0.6617409 0.1187272 -0.0725858 0.1337875 -0.8980021 0.1740621 -0.0414197 0.1615374 -0.6650451 18 H -0.6617409 -0.1187272 0.0725858 -0.1337875 -0.8980021 0.1740621 0.0414197 0.1615374 -0.6650451 19 H -0.6617409 -0.1187272 -0.0725858 -0.1337875 -0.8980021 -0.1740621 -0.0414197 -0.1615374 -0.6650451 20 H -0.6617409 0.1187272 0.0725858 0.1337875 -0.8980021 -0.1740621 0.0414197 -0.1615374 -0.6650451 21 H -1.0604662 0.0000000 0.0013531 0.0000000 -0.5847305 0.0000000 0.0111847 0.0000000 -0.5926331 22 H -1.0604662 0.0000000 -0.0013531 0.0000000 -0.5847305 0.0000000 -0.0111847 0.0000000 -0.5926331 23 H -1.0604662 0.0000000 0.0013531 0.0000000 -0.5847305 0.0000000 0.0111847 0.0000000 -0.5926331 24 H -1.0604662 0.0000000 -0.0013531 0.0000000 -0.5847305 0.0000000 -0.0111847 0.0000000 -0.5926331 25 H -0.6249117 0.0000000 -0.1280767 0.0000000 -0.5912511 0.0000000 -0.1229394 0.0000000 -1.0005418 26 H -0.6249117 0.0000000 0.1280767 0.0000000 -0.5912511 0.0000000 0.1229394 0.0000000 -1.0005418 27 H -0.6249117 0.0000000 -0.1280767 0.0000000 -0.5912511 0.0000000 -0.1229394 0.0000000 -1.0005418 28 H -0.6249117 0.0000000 0.1280767 0.0000000 -0.5912511 0.0000000 0.1229394 0.0000000 -1.0005418 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (yxy) 0.00000001 (yxy) 0.00000001 (yyx) 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 ... [ 6 8 5 ] 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: 0.53, Number of G-points: 301, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/60) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.425 ( 0.000 0.000 0.000) 0.000 1.431 ( 0.000 0.000 0.000) 0.000 1.629 ( 0.000 0.000 0.000) 0.000 1.676 ( 0.000 0.000 0.000) 0.000 1.696 ( 0.000 0.000 0.000) 0.000 1.783 ( 0.000 0.000 0.000) 0.000 1.894 ( 0.000 0.000 0.000) 0.000 1.897 ( 0.000 0.000 0.000) 0.000 1.905 ( 0.000 0.000 0.000) 0.000 1.975 ( 0.000 0.000 0.000) 0.000 2.000 ( 0.000 0.000 0.000) 0.000 2.023 ( 0.000 0.000 0.000) 0.000 2.195 ( 0.000 0.000 0.000) 0.000 2.209 ( 0.000 0.000 0.000) 0.000 2.245 ( 0.000 0.000 0.000) 0.000 2.263 ( 0.000 0.000 0.000) 0.000 2.358 ( 0.000 0.000 0.000) 0.000 2.406 ( 0.000 0.000 0.000) 0.000 2.434 ( 0.000 0.000 0.000) 0.000 2.652 ( 0.000 0.000 0.000) 0.000 2.908 ( 0.000 0.000 0.000) 0.000 3.090 ( 0.000 0.000 0.000) 0.000 3.161 ( 0.000 0.000 0.000) 0.000 3.187 ( 0.000 0.000 0.000) 0.000 3.188 ( 0.000 0.000 0.000) 0.000 3.263 ( 0.000 0.000 0.000) 0.000 3.344 ( 0.000 0.000 0.000) 0.000 3.392 ( 0.000 0.000 0.000) 0.000 3.394 ( 0.000 0.000 0.000) 0.000 3.554 ( 0.000 0.000 0.000) 0.000 3.556 ( 0.000 0.000 0.000) 0.000 3.559 ( 0.000 0.000 0.000) 0.000 3.584 ( 0.000 0.000 0.000) 0.000 8.946 ( 0.000 0.000 0.000) 0.000 9.144 ( 0.000 0.000 0.000) 0.000 9.702 ( 0.000 0.000 0.000) 0.000 9.814 ( 0.000 0.000 0.000) 0.000 10.375 ( 0.000 0.000 0.000) 0.000 10.389 ( 0.000 0.000 0.000) 0.000 10.528 ( 0.000 0.000 0.000) 0.000 10.647 ( 0.000 0.000 0.000) 0.000 10.813 ( 0.000 0.000 0.000) 0.000 10.903 ( 0.000 0.000 0.000) 0.000 11.204 ( 0.000 0.000 0.000) 0.000 11.254 ( 0.000 0.000 0.000) 0.000 17.816 ( 0.000 0.000 0.000) 0.000 18.415 ( 0.000 0.000 0.000) 0.000 18.689 ( 0.000 0.000 0.000) 0.000 18.725 ( 0.000 0.000 0.000) 0.000 18.870 ( 0.000 0.000 0.000) 0.000 19.073 ( 0.000 0.000 0.000) 0.000 19.202 ( 0.000 0.000 0.000) 0.000 19.210 ( 0.000 0.000 0.000) 0.000 19.518 ( 0.000 0.000 0.000) 0.000 19.976 ( 0.000 0.000 0.000) 0.000 20.596 ( 0.000 0.000 0.000) 0.000 20.748 ( 0.000 0.000 0.000) 0.000 20.808 ( 0.000 0.000 0.000) 0.000 20.860 ( 0.000 0.000 0.000) 0.000 20.912 ( 0.000 0.000 0.000) 0.000 20.921 ( 0.000 0.000 0.000) 0.000 21.022 ( 0.000 0.000 0.000) 0.000 21.145 ( 0.000 0.000 0.000) 0.000 21.393 ( 0.000 0.000 0.000) 0.000 21.513 ( 0.000 0.000 0.000) 0.000 43.525 ( 0.000 0.000 0.000) 0.000 43.798 ( 0.000 0.000 0.000) 0.000 43.924 ( 0.000 0.000 0.000) 0.000 43.993 ( 0.000 0.000 0.000) 0.000 44.150 ( 0.000 0.000 0.000) 0.000 44.391 ( 0.000 0.000 0.000) 0.000 44.552 ( 0.000 0.000 0.000) 0.000 44.559 ( 0.000 0.000 0.000) 0.000 44.581 ( 0.000 0.000 0.000) 0.000 44.592 ( 0.000 0.000 0.000) 0.000 44.598 ( 0.000 0.000 0.000) 0.000 44.959 ( 0.000 0.000 0.000) 0.000 46.433 ( 0.000 0.000 0.000) 0.000 46.526 ( 0.000 0.000 0.000) 0.000 46.580 ( 0.000 0.000 0.000) 0.000 46.632 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/60) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.401 ( 18.936 0.000 0.000) 18.936 0.410 ( 19.384 0.000 0.000) 19.384 0.621 ( 29.094 0.000 0.000) 29.094 1.426 ( -0.495 0.000 0.000) 0.495 1.432 ( 0.269 0.000 0.000) 0.269 1.590 ( -7.498 0.000 0.000) 7.498 1.655 ( 2.347 0.000 0.000) 2.347 1.711 ( 1.368 0.000 0.000) 1.368 1.778 ( -0.535 0.000 0.000) 0.535 1.839 ( -7.102 0.000 0.000) 7.102 1.898 ( -0.802 0.000 0.000) 0.802 1.901 ( -0.756 0.000 0.000) 0.756 1.949 ( -1.062 0.000 0.000) 1.062 1.975 ( -2.368 0.000 0.000) 2.368 1.996 ( -0.569 0.000 0.000) 0.569 2.186 ( 1.106 0.000 0.000) 1.106 2.237 ( 2.473 0.000 0.000) 2.473 2.267 ( 0.368 0.000 0.000) 0.368 2.310 ( 2.731 0.000 0.000) 2.731 2.403 ( -0.316 0.000 0.000) 0.316 2.429 ( -1.023 0.000 0.000) 1.023 2.486 ( 8.446 0.000 0.000) 8.446 2.656 ( -2.321 0.000 0.000) 2.321 2.780 ( -7.568 0.000 0.000) 7.568 3.109 ( 1.602 0.000 0.000) 1.602 3.161 ( -0.025 0.000 0.000) 0.025 3.191 ( 0.556 0.000 0.000) 0.556 3.205 ( 1.646 0.000 0.000) 1.646 3.267 ( 0.224 0.000 0.000) 0.224 3.379 ( -1.438 0.000 0.000) 1.438 3.419 ( -0.267 0.000 0.000) 0.267 3.420 ( -2.303 0.000 0.000) 2.303 3.552 ( -0.581 0.000 0.000) 0.581 3.559 ( -0.007 0.000 0.000) 0.007 3.582 ( 3.824 0.000 0.000) 3.824 4.033 ( -3.011 0.000 0.000) 3.011 8.947 ( 0.267 0.000 0.000) 0.267 9.119 ( -2.178 0.000 0.000) 2.178 9.776 ( 6.498 0.000 0.000) 6.498 9.852 ( 3.312 0.000 0.000) 3.312 10.356 ( -1.703 0.000 0.000) 1.703 10.396 ( 0.324 0.000 0.000) 0.324 10.522 ( -0.644 0.000 0.000) 0.644 10.534 ( -5.833 0.000 0.000) 5.833 10.939 ( 3.222 0.000 0.000) 3.222 10.972 ( 9.929 0.000 0.000) 9.929 11.192 ( -1.172 0.000 0.000) 1.172 11.268 ( 0.153 0.000 0.000) 0.153 17.873 ( 5.392 0.000 0.000) 5.392 18.442 ( 2.614 0.000 0.000) 2.614 18.657 ( -6.404 0.000 0.000) 6.404 18.693 ( 0.191 0.000 0.000) 0.191 18.941 ( -13.451 0.000 0.000) 13.451 19.050 ( -1.916 0.000 0.000) 1.916 19.174 ( -2.515 0.000 0.000) 2.515 19.675 ( -21.351 0.000 0.000) 21.351 19.853 ( 19.651 0.000 0.000) 19.651 20.576 ( -0.844 0.000 0.000) 0.844 20.719 ( 5.434 0.000 0.000) 5.434 20.817 ( 0.825 0.000 0.000) 0.825 20.867 ( 0.508 0.000 0.000) 0.508 20.936 ( 1.106 0.000 0.000) 1.106 21.023 ( 0.143 0.000 0.000) 0.143 21.070 ( 12.975 0.000 0.000) 12.975 21.134 ( -1.086 0.000 0.000) 1.086 21.436 ( 3.757 0.000 0.000) 3.757 21.541 ( 3.000 0.000 0.000) 3.000 22.102 ( -2.883 0.000 0.000) 2.883 43.538 ( 1.238 0.000 0.000) 1.238 43.764 ( -2.835 0.000 0.000) 2.835 43.948 ( 2.128 0.000 0.000) 2.128 44.137 ( -1.198 0.000 0.000) 1.198 44.463 ( 5.957 0.000 0.000) 5.957 44.555 ( 0.260 0.000 0.000) 0.260 44.582 ( 0.124 0.000 0.000) 0.124 44.590 ( -0.216 0.000 0.000) 0.216 44.596 ( -0.116 0.000 0.000) 0.116 44.618 ( 5.969 0.000 0.000) 5.969 44.922 ( -2.023 0.000 0.000) 2.023 45.456 ( -5.477 0.000 0.000) 5.477 46.453 ( 1.727 0.000 0.000) 1.727 46.529 ( 0.234 0.000 0.000) 0.234 46.590 ( -0.002 0.000 0.000) 0.002 46.629 ( -0.192 0.000 0.000) 0.192 ======================= Grid point 2 (3/60) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.777 ( 17.245 0.000 0.000) 17.245 0.795 ( 17.557 0.000 0.000) 17.557 1.174 ( 22.622 0.000 0.000) 22.622 1.358 ( -7.180 0.000 0.000) 7.180 1.387 ( -11.756 0.000 0.000) 11.756 1.445 ( 0.861 0.000 0.000) 0.861 1.716 ( -2.804 0.000 0.000) 2.804 1.722 ( 3.913 0.000 0.000) 3.913 1.750 ( 2.363 0.000 0.000) 2.363 1.777 ( 1.680 0.000 0.000) 1.680 1.832 ( -4.312 0.000 0.000) 4.312 1.868 ( -2.257 0.000 0.000) 2.257 1.908 ( -3.893 0.000 0.000) 3.893 1.969 ( 1.793 0.000 0.000) 1.793 2.000 ( 0.447 0.000 0.000) 0.447 2.234 ( 3.092 0.000 0.000) 3.092 2.250 ( -5.142 0.000 0.000) 5.142 2.298 ( 3.046 0.000 0.000) 3.046 2.352 ( 1.515 0.000 0.000) 1.515 2.368 ( -6.605 0.000 0.000) 6.605 2.389 ( -1.135 0.000 0.000) 1.135 2.444 ( -8.124 0.000 0.000) 8.124 2.670 ( 8.252 0.000 0.000) 8.252 2.786 ( 2.737 0.000 0.000) 2.737 3.142 ( 1.169 0.000 0.000) 1.169 3.160 ( -0.099 0.000 0.000) 0.099 3.218 ( 2.179 0.000 0.000) 2.179 3.241 ( 1.489 0.000 0.000) 1.489 3.268 ( -0.160 0.000 0.000) 0.160 3.337 ( -2.601 0.000 0.000) 2.601 3.373 ( -1.899 0.000 0.000) 1.899 3.378 ( -2.495 0.000 0.000) 2.495 3.532 ( -1.135 0.000 0.000) 1.135 3.541 ( -1.302 0.000 0.000) 1.302 3.702 ( 6.415 0.000 0.000) 6.415 3.948 ( -5.067 0.000 0.000) 5.067 8.964 ( 1.455 0.000 0.000) 1.455 9.064 ( -2.906 0.000 0.000) 2.906 9.926 ( 6.532 0.000 0.000) 6.532 9.934 ( 4.076 0.000 0.000) 4.076 10.320 ( -1.086 0.000 0.000) 1.086 10.386 ( -1.540 0.000 0.000) 1.540 10.458 ( -1.438 0.000 0.000) 1.438 10.498 ( -1.660 0.000 0.000) 1.660 11.021 ( 4.200 0.000 0.000) 4.200 11.151 ( 6.810 0.000 0.000) 6.810 11.157 ( -2.179 0.000 0.000) 2.179 11.270 ( -0.174 0.000 0.000) 0.174 18.029 ( 9.308 0.000 0.000) 9.308 18.476 ( -10.531 0.000 0.000) 10.531 18.518 ( 4.500 0.000 0.000) 4.500 18.682 ( -1.694 0.000 0.000) 1.694 18.786 ( -0.813 0.000 0.000) 0.813 19.016 ( -0.711 0.000 0.000) 0.711 19.107 ( -3.715 0.000 0.000) 3.715 19.236 ( -19.596 0.000 0.000) 19.596 20.195 ( 12.733 0.000 0.000) 12.733 20.497 ( -4.518 0.000 0.000) 4.518 20.839 ( 1.236 0.000 0.000) 1.236 20.856 ( 5.355 0.000 0.000) 5.355 20.874 ( -0.022 0.000 0.000) 0.022 20.952 ( 0.114 0.000 0.000) 0.114 21.033 ( 0.977 0.000 0.000) 0.977 21.103 ( -1.820 0.000 0.000) 1.820 21.330 ( 10.730 0.000 0.000) 10.730 21.503 ( 1.677 0.000 0.000) 1.677 21.658 ( 8.241 0.000 0.000) 8.241 22.008 ( -6.271 0.000 0.000) 6.271 43.575 ( 2.250 0.000 0.000) 2.250 43.697 ( -3.398 0.000 0.000) 3.398 44.001 ( 2.778 0.000 0.000) 2.778 44.104 ( -1.995 0.000 0.000) 1.995 44.562 ( 0.453 0.000 0.000) 0.453 44.583 ( -0.439 0.000 0.000) 0.439 44.586 ( 0.191 0.000 0.000) 0.191 44.593 ( -0.153 0.000 0.000) 0.153 44.597 ( 6.694 0.000 0.000) 6.694 44.808 ( 11.724 0.000 0.000) 11.724 44.853 ( -4.626 0.000 0.000) 4.626 45.297 ( -9.688 0.000 0.000) 9.688 46.491 ( 1.678 0.000 0.000) 1.678 46.531 ( -0.203 0.000 0.000) 0.203 46.597 ( 0.670 0.000 0.000) 0.670 46.624 ( -0.351 0.000 0.000) 0.351 ======================= Grid point 3 (4/60) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.110 ( -14.809 0.000 0.000) 14.809 1.110 ( 14.809 0.000 0.000) 14.809 1.127 ( -14.151 0.000 0.000) 14.151 1.127 ( 14.151 0.000 0.000) 14.151 1.443 ( -3.010 0.000 0.000) 3.010 1.443 ( 3.010 0.000 0.000) 3.010 1.745 ( -3.821 0.000 0.000) 3.821 1.745 ( 3.821 0.000 0.000) 3.821 1.793 ( -0.280 0.000 0.000) 0.280 1.793 ( 0.280 0.000 0.000) 0.280 1.832 ( -1.385 0.000 0.000) 1.385 1.832 ( 1.385 0.000 0.000) 1.385 1.951 ( -15.777 0.000 0.000) 15.777 1.951 ( 15.777 0.000 0.000) 15.777 1.999 ( -0.338 0.000 0.000) 0.338 1.999 ( 0.338 0.000 0.000) 0.338 2.293 ( -2.290 0.000 0.000) 2.290 2.293 ( 2.290 0.000 0.000) 2.290 2.354 ( -2.262 0.000 0.000) 2.262 2.354 ( 2.262 0.000 0.000) 2.262 2.380 ( -1.479 0.000 0.000) 1.479 2.380 ( 1.479 0.000 0.000) 1.479 2.793 ( -2.902 0.000 0.000) 2.902 2.793 ( 2.902 0.000 0.000) 2.902 3.156 ( -0.326 0.000 0.000) 0.326 3.156 ( 0.326 0.000 0.000) 0.326 3.261 ( -0.516 0.000 0.000) 0.516 3.261 ( 0.516 0.000 0.000) 0.516 3.276 ( -3.108 0.000 0.000) 3.108 3.276 ( 3.108 0.000 0.000) 3.108 3.349 ( -0.107 0.000 0.000) 0.107 3.349 ( 0.107 0.000 0.000) 0.107 3.521 ( -0.301 0.000 0.000) 0.301 3.521 ( 0.301 0.000 0.000) 0.301 3.831 ( -6.006 0.000 0.000) 6.006 3.831 ( 6.006 0.000 0.000) 6.006 9.006 ( -2.539 0.000 0.000) 2.539 9.006 ( 2.539 0.000 0.000) 2.539 9.992 ( -0.564 0.000 0.000) 0.564 9.992 ( 0.564 0.000 0.000) 0.564 10.336 ( -2.522 0.000 0.000) 2.522 10.336 ( 2.522 0.000 0.000) 2.522 10.462 ( -1.421 0.000 0.000) 1.421 10.462 ( 1.421 0.000 0.000) 1.421 11.100 ( -3.328 0.000 0.000) 3.328 11.100 ( 3.328 0.000 0.000) 3.328 11.246 ( -2.533 0.000 0.000) 2.533 11.246 ( 2.533 0.000 0.000) 2.533 18.245 ( -11.210 0.000 0.000) 11.210 18.245 ( 11.210 0.000 0.000) 11.210 18.615 ( -4.454 0.000 0.000) 4.454 18.615 ( 4.454 0.000 0.000) 4.454 18.904 ( -11.620 0.000 0.000) 11.620 18.904 ( 11.620 0.000 0.000) 11.620 19.037 ( -2.604 0.000 0.000) 2.604 19.037 ( 2.604 0.000 0.000) 2.604 20.388 ( -6.578 0.000 0.000) 6.578 20.388 ( 6.578 0.000 0.000) 6.578 20.863 ( -0.962 0.000 0.000) 0.962 20.863 ( 0.962 0.000 0.000) 0.962 20.932 ( -2.156 0.000 0.000) 2.156 20.932 ( 2.156 0.000 0.000) 2.156 21.063 ( -1.839 0.000 0.000) 1.839 21.063 ( 1.839 0.000 0.000) 1.839 21.484 ( -3.952 0.000 0.000) 3.952 21.484 ( 3.952 0.000 0.000) 3.952 21.846 ( -9.016 0.000 0.000) 9.016 21.846 ( 9.016 0.000 0.000) 9.016 43.630 ( -2.995 0.000 0.000) 2.995 43.630 ( 2.995 0.000 0.000) 2.995 44.057 ( -2.503 0.000 0.000) 2.503 44.057 ( 2.503 0.000 0.000) 2.503 44.572 ( -0.522 0.000 0.000) 0.522 44.572 ( 0.522 0.000 0.000) 0.522 44.590 ( -0.189 0.000 0.000) 0.189 44.590 ( 0.189 0.000 0.000) 0.189 44.736 ( -6.458 0.000 0.000) 6.458 44.736 ( 6.458 0.000 0.000) 6.458 45.065 ( -12.320 0.000 0.000) 12.320 45.065 ( 12.320 0.000 0.000) 12.320 46.519 ( -0.975 0.000 0.000) 0.975 46.519 ( 0.975 0.000 0.000) 0.975 46.613 ( -0.727 0.000 0.000) 0.727 46.613 ( 0.727 0.000 0.000) 0.727 ======================= Grid point 7 (5/60) ======================= q-point: ( 0.00 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.408 ( 0.000 19.022 0.000) 19.022 0.423 ( 0.000 19.728 0.000) 19.728 0.702 ( 0.000 32.339 0.000) 32.339 1.456 ( 0.000 2.469 0.000) 2.469 1.456 ( 0.000 2.889 0.000) 2.889 1.657 ( 0.000 2.206 0.000) 2.206 1.658 ( 0.000 -2.677 0.000) 2.677 1.743 ( 0.000 5.641 0.000) 5.641 1.780 ( 0.000 -0.357 0.000) 0.357 1.825 ( 0.000 -4.476 0.000) 4.476 1.895 ( 0.000 -0.530 0.000) 0.530 1.935 ( 0.000 1.860 0.000) 1.860 2.025 ( 0.000 0.239 0.000) 0.239 2.030 ( 0.000 2.866 0.000) 2.866 2.052 ( 0.000 4.335 0.000) 4.335 2.150 ( 0.000 -4.581 0.000) 4.581 2.152 ( 0.000 -3.687 0.000) 3.687 2.262 ( 0.000 -0.748 0.000) 0.748 2.283 ( 0.000 3.245 0.000) 3.245 2.393 ( 0.000 -1.388 0.000) 1.388 2.396 ( 0.000 4.140 0.000) 4.140 2.397 ( 0.000 -3.259 0.000) 3.259 2.673 ( 0.000 1.721 0.000) 1.721 2.885 ( 0.000 -2.396 0.000) 2.396 3.123 ( 0.000 2.643 0.000) 2.643 3.172 ( 0.000 0.091 0.000) 0.091 3.231 ( 0.000 2.584 0.000) 2.584 3.263 ( 0.000 -0.020 0.000) 0.020 3.310 ( 0.000 -2.789 0.000) 2.789 3.371 ( 0.000 -2.332 0.000) 2.332 3.378 ( 0.000 -1.414 0.000) 1.414 3.544 ( 0.000 -1.106 0.000) 1.106 3.548 ( 0.000 -0.580 0.000) 0.580 3.557 ( 0.000 0.269 0.000) 0.269 3.568 ( 0.000 -1.450 0.000) 1.450 3.899 ( 0.000 -3.337 0.000) 3.337 9.095 ( 0.000 13.169 0.000) 13.169 9.267 ( 0.000 8.810 0.000) 8.810 9.828 ( 0.000 11.089 0.000) 11.089 9.845 ( 0.000 2.346 0.000) 2.346 10.338 ( 0.000 -3.152 0.000) 3.152 10.405 ( 0.000 1.341 0.000) 1.341 10.597 ( 0.000 -3.350 0.000) 3.350 10.646 ( 0.000 10.110 0.000) 10.110 10.865 ( 0.000 4.429 0.000) 4.429 10.978 ( 0.000 5.461 0.000) 5.461 11.126 ( 0.000 -3.614 0.000) 3.614 11.367 ( 0.000 6.617 0.000) 6.617 17.844 ( 0.000 2.627 0.000) 2.627 18.654 ( 0.000 -3.373 0.000) 3.373 18.728 ( 0.000 0.378 0.000) 0.378 18.895 ( 0.000 2.328 0.000) 2.328 19.163 ( 0.000 7.598 0.000) 7.598 19.257 ( 0.000 4.953 0.000) 4.953 19.322 ( 0.000 10.481 0.000) 10.481 19.587 ( 0.000 6.261 0.000) 6.261 19.915 ( 0.000 -5.374 0.000) 5.374 20.391 ( 0.000 -15.739 0.000) 15.739 20.610 ( 0.000 -11.870 0.000) 11.870 20.651 ( 0.000 -2.897 0.000) 2.897 20.870 ( 0.000 7.312 0.000) 7.312 20.872 ( 0.000 0.204 0.000) 0.204 21.078 ( 0.000 6.951 0.000) 6.951 21.188 ( 0.000 3.953 0.000) 3.953 21.201 ( 0.000 9.926 0.000) 9.926 21.374 ( 0.000 -0.673 0.000) 0.673 21.478 ( 0.000 -3.310 0.000) 3.310 21.669 ( 0.000 -0.652 0.000) 0.652 43.536 ( 0.000 1.007 0.000) 1.007 43.779 ( 0.000 -1.610 0.000) 1.610 43.886 ( 0.000 -3.105 0.000) 3.105 43.983 ( 0.000 -0.968 0.000) 0.968 44.137 ( 0.000 -1.226 0.000) 1.226 44.288 ( 0.000 -5.660 0.000) 5.660 44.360 ( 0.000 -13.660 0.000) 13.660 44.473 ( 0.000 -3.792 0.000) 3.792 44.738 ( 0.000 8.853 0.000) 8.853 44.752 ( 0.000 10.290 0.000) 10.290 45.210 ( 0.000 16.528 0.000) 16.528 46.039 ( 0.000 0.633 0.000) 0.633 46.430 ( 0.000 -0.293 0.000) 0.293 46.509 ( 0.000 -1.533 0.000) 1.533 46.560 ( 0.000 -1.817 0.000) 1.817 46.595 ( 0.000 -3.262 0.000) 3.262 ======================= Grid point 8 (6/60) ======================= q-point: ( 0.17 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.497 ( 10.932 12.230 0.000) 16.404 0.585 ( 13.196 13.882 0.000) 19.153 0.970 ( 19.906 24.247 0.000) 31.371 1.449 ( -0.841 1.487 0.000) 1.708 1.460 ( -0.150 3.165 0.000) 3.169 1.635 ( -7.323 3.488 0.000) 8.111 1.681 ( 2.054 -2.724 0.000) 3.412 1.687 ( 2.483 2.491 0.000) 3.517 1.768 ( -1.300 -0.672 0.000) 1.463 1.825 ( -6.496 0.422 0.000) 6.509 1.854 ( 0.544 -1.458 0.000) 1.556 1.924 ( 0.534 -1.586 0.000) 1.673 1.953 ( -3.051 1.995 0.000) 3.645 2.017 ( -2.334 2.257 0.000) 3.247 2.047 ( -0.387 4.287 0.000) 4.305 2.149 ( 1.322 -3.232 0.000) 3.492 2.219 ( 3.916 -1.522 0.000) 4.201 2.263 ( 0.373 -0.672 0.000) 0.769 2.308 ( 0.474 1.511 0.000) 1.583 2.392 ( -0.282 -2.758 0.000) 2.773 2.392 ( 0.545 -1.250 0.000) 1.364 2.508 ( 8.175 2.310 0.000) 8.495 2.680 ( -2.320 1.874 0.000) 2.982 2.771 ( -6.711 -0.677 0.000) 6.746 3.121 ( 0.315 0.794 0.000) 0.854 3.202 ( 1.675 0.923 0.000) 1.912 3.233 ( 0.965 2.312 0.000) 2.505 3.254 ( -0.942 0.778 0.000) 1.222 3.270 ( -2.211 0.091 0.000) 2.213 3.355 ( -1.167 -1.647 0.000) 2.019 3.391 ( -0.433 -2.315 0.000) 2.355 3.451 ( -4.849 2.315 0.000) 5.373 3.543 ( -0.636 -0.745 0.000) 0.979 3.558 ( -0.318 -0.127 0.000) 0.343 3.576 ( 3.449 -0.383 0.000) 3.470 3.941 ( -0.221 -6.405 0.000) 6.409 9.096 ( 0.257 13.210 0.000) 13.212 9.237 ( -2.165 9.898 0.000) 10.132 9.890 ( 4.041 3.058 0.000) 5.068 9.902 ( 6.357 11.085 0.000) 12.779 10.322 ( -0.909 -2.469 0.000) 2.631 10.418 ( 1.248 2.012 0.000) 2.368 10.570 ( -2.622 2.057 0.000) 3.333 10.619 ( -2.285 9.011 0.000) 9.297 10.910 ( 4.662 -0.117 0.000) 4.663 11.038 ( 4.576 3.832 0.000) 5.968 11.126 ( -0.060 -3.643 0.000) 3.644 11.354 ( -1.418 5.646 0.000) 5.821 17.900 ( 5.279 2.534 0.000) 5.855 18.593 ( -8.565 4.796 0.000) 9.817 18.676 ( 2.165 -2.078 0.000) 3.001 18.728 ( -6.843 7.130 0.000) 9.883 18.976 ( -13.515 3.992 0.000) 14.092 19.151 ( -3.620 8.520 0.000) 9.257 19.266 ( -4.723 7.244 0.000) 8.648 19.712 ( -19.487 2.954 0.000) 19.709 19.891 ( 18.337 3.606 0.000) 18.688 20.360 ( 4.987 -16.172 0.000) 16.924 20.643 ( 2.799 -10.146 0.000) 10.525 20.742 ( -1.145 2.670 0.000) 2.905 20.915 ( 8.721 -3.670 0.000) 9.461 20.962 ( 3.305 5.322 0.000) 6.265 21.075 ( -0.254 6.179 0.000) 6.184 21.179 ( -0.905 4.277 0.000) 4.371 21.234 ( 3.937 8.180 0.000) 9.078 21.428 ( 4.758 -0.010 0.000) 4.758 21.497 ( 2.104 -4.057 0.000) 4.570 21.883 ( 8.236 -11.184 0.000) 13.890 43.543 ( 0.982 0.719 0.000) 1.217 43.749 ( -2.549 -1.308 0.000) 2.865 43.905 ( 1.611 -3.491 0.000) 3.845 44.055 ( -0.161 -7.259 0.000) 7.260 44.249 ( 9.415 -8.719 0.000) 12.833 44.333 ( 3.630 -6.757 0.000) 7.671 44.391 ( 2.666 -11.276 0.000) 11.587 44.485 ( 0.966 -4.130 0.000) 4.241 44.743 ( 1.300 9.633 0.000) 9.721 44.818 ( 5.887 11.007 0.000) 12.483 45.163 ( -4.154 15.777 0.000) 16.314 45.803 ( -14.921 12.803 0.000) 19.661 46.446 ( 1.498 -0.584 0.000) 1.608 46.513 ( 0.224 -1.544 0.000) 1.560 46.567 ( 0.279 -2.003 0.000) 2.022 46.595 ( 0.015 -3.060 0.000) 3.060 ======================= Grid point 9 (7/60) ======================= q-point: ( 0.33 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.792 ( 15.717 3.669 0.000) 16.140 0.890 ( 15.160 8.355 0.000) 17.310 1.366 ( -9.254 -1.014 0.000) 9.310 1.380 ( 15.895 15.824 0.000) 22.429 1.402 ( -6.207 4.131 0.000) 7.456 1.517 ( -1.632 5.794 0.000) 6.019 1.699 ( -0.916 -0.123 0.000) 0.924 1.740 ( 2.737 -2.360 0.000) 3.614 1.758 ( 3.971 2.495 0.000) 4.690 1.791 ( 2.973 1.662 0.000) 3.406 1.832 ( -3.380 0.349 0.000) 3.398 1.852 ( -2.368 -2.317 0.000) 3.313 1.948 ( -4.024 2.505 0.000) 4.740 1.988 ( 2.109 2.434 0.000) 3.221 2.037 ( -0.397 3.458 0.000) 3.481 2.202 ( 3.238 -2.749 0.000) 4.247 2.259 ( 0.020 -0.765 0.000) 0.765 2.287 ( 0.507 -0.080 0.000) 0.513 2.308 ( -0.210 -1.158 0.000) 1.177 2.375 ( -1.827 -0.679 0.000) 1.949 2.405 ( 0.195 0.003 0.000) 0.195 2.436 ( -13.855 1.151 0.000) 13.903 2.680 ( 7.550 1.083 0.000) 7.627 2.784 ( 2.470 -0.047 0.000) 2.471 3.141 ( 1.550 -0.507 0.000) 1.631 3.219 ( -1.937 1.517 0.000) 2.460 3.230 ( 1.357 1.507 0.000) 2.028 3.256 ( 0.093 0.090 0.000) 0.130 3.265 ( 1.543 1.612 0.000) 2.231 3.327 ( -1.553 -0.590 0.000) 1.661 3.358 ( -1.874 -1.588 0.000) 2.456 3.378 ( -2.685 0.605 0.000) 2.753 3.525 ( -0.921 -0.552 0.000) 1.074 3.540 ( -1.284 -0.080 0.000) 1.286 3.674 ( 5.333 -2.396 0.000) 5.846 3.887 ( -4.264 -5.180 0.000) 6.710 9.111 ( 1.265 13.146 0.000) 13.207 9.190 ( -2.263 11.153 0.000) 11.380 9.991 ( 5.093 4.698 0.000) 6.929 10.040 ( 5.339 9.920 0.000) 11.265 10.331 ( 2.374 0.934 0.000) 2.551 10.443 ( 0.705 3.821 0.000) 3.886 10.507 ( -2.792 4.278 0.000) 5.108 10.551 ( -4.276 6.219 0.000) 7.547 11.033 ( 6.051 0.618 0.000) 6.083 11.126 ( 0.006 -2.600 0.000) 2.600 11.130 ( 4.039 -1.515 0.000) 4.314 11.306 ( -3.299 2.881 0.000) 4.380 18.051 ( 8.994 2.168 0.000) 9.251 18.457 ( -7.637 0.384 0.000) 7.647 18.623 ( -1.423 6.560 0.000) 6.712 18.743 ( 1.982 4.392 0.000) 4.818 18.775 ( -3.342 -0.312 0.000) 3.356 19.088 ( -1.649 6.175 0.000) 6.391 19.133 ( -8.299 1.350 0.000) 8.408 19.321 ( -15.864 7.930 0.000) 17.735 20.208 ( 11.588 1.394 0.000) 11.672 20.417 ( 0.077 -7.942 0.000) 7.942 20.705 ( 2.749 -7.132 0.000) 7.644 20.747 ( 0.811 -1.603 0.000) 1.797 20.998 ( 2.271 3.992 0.000) 4.593 21.056 ( 3.449 2.600 0.000) 4.320 21.064 ( -0.854 4.890 0.000) 4.964 21.152 ( -1.673 4.718 0.000) 5.006 21.366 ( 7.482 2.679 0.000) 7.947 21.501 ( 1.327 -0.419 0.000) 1.392 21.609 ( 8.586 -3.892 0.000) 9.427 21.920 ( -3.166 -6.789 0.000) 7.491 43.576 ( 2.094 0.284 0.000) 2.113 43.688 ( -3.067 -0.660 0.000) 3.138 43.944 ( 2.009 -4.571 0.000) 4.993 44.025 ( -1.878 -6.559 0.000) 6.823 44.381 ( 3.536 -10.566 0.000) 11.141 44.402 ( 2.376 -8.360 0.000) 8.691 44.454 ( 2.894 -7.227 0.000) 7.785 44.501 ( 0.428 -4.421 0.000) 4.441 44.800 ( 4.255 10.826 0.000) 11.632 44.996 ( 10.970 11.916 0.000) 16.196 45.052 ( -6.263 13.602 0.000) 14.975 45.519 ( -13.028 13.458 0.000) 18.731 46.479 ( 1.443 -1.074 0.000) 1.799 46.514 ( -0.202 -1.571 0.000) 1.584 46.576 ( 0.697 -1.849 0.000) 1.976 46.595 ( -0.022 -2.518 0.000) 2.519 ======================= Grid point 10 (8/60) ======================= q-point: (-0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.106 ( -13.398 0.592 0.000) 13.411 1.106 ( 13.398 0.592 0.000) 13.411 1.190 ( -12.030 5.585 0.000) 13.264 1.190 ( 12.030 5.585 0.000) 13.264 1.519 ( -0.022 6.105 0.000) 6.105 1.519 ( 0.022 6.105 0.000) 6.105 1.748 ( -3.583 0.278 0.000) 3.594 1.748 ( 3.583 0.278 0.000) 3.594 1.800 ( -2.610 -1.433 0.000) 2.977 1.800 ( 2.610 -1.433 0.000) 2.977 1.858 ( -4.384 2.720 0.000) 5.159 1.858 ( 4.384 2.720 0.000) 5.159 2.008 ( -7.021 3.889 0.000) 8.026 2.008 ( 7.021 3.889 0.000) 8.026 2.040 ( -9.471 5.785 0.000) 11.098 2.040 ( 9.471 5.785 0.000) 11.098 2.262 ( -1.946 -2.335 0.000) 3.040 2.262 ( 1.946 -2.335 0.000) 3.040 2.305 ( -0.228 -2.482 0.000) 2.492 2.305 ( 0.228 -2.482 0.000) 2.492 2.398 ( -0.808 -0.299 0.000) 0.862 2.398 ( 0.808 -0.299 0.000) 0.862 2.790 ( -2.558 0.048 0.000) 2.558 2.790 ( 2.558 0.048 0.000) 2.558 3.178 ( -1.931 -0.334 0.000) 1.959 3.178 ( 1.931 -0.334 0.000) 1.959 3.254 ( -0.645 1.965 0.000) 2.068 3.254 ( 0.645 1.965 0.000) 2.068 3.294 ( -1.475 0.444 0.000) 1.541 3.294 ( 1.475 0.444 0.000) 1.541 3.341 ( -0.566 -0.711 0.000) 0.909 3.341 ( 0.566 -0.711 0.000) 0.909 3.518 ( -0.459 -0.185 0.000) 0.495 3.518 ( 0.459 -0.185 0.000) 0.495 3.785 ( -5.295 -4.074 0.000) 6.681 3.785 ( 5.295 -4.074 0.000) 6.681 9.146 ( -1.988 12.464 0.000) 12.621 9.146 ( 1.988 12.464 0.000) 12.621 10.073 ( -2.016 6.779 0.000) 7.072 10.073 ( 2.016 6.779 0.000) 7.072 10.418 ( -4.494 7.281 0.000) 8.556 10.418 ( 4.494 7.281 0.000) 8.556 10.477 ( -0.595 1.578 0.000) 1.687 10.477 ( 0.595 1.578 0.000) 1.687 11.116 ( -1.607 0.791 0.000) 1.792 11.116 ( 1.607 0.791 0.000) 1.792 11.219 ( -4.717 -2.041 0.000) 5.139 11.219 ( 4.717 -2.041 0.000) 5.139 18.257 ( -10.492 1.370 0.000) 10.581 18.257 ( 10.492 1.370 0.000) 10.581 18.661 ( -3.796 3.626 0.000) 5.250 18.661 ( 3.796 3.626 0.000) 5.250 18.918 ( -10.560 1.250 0.000) 10.633 18.918 ( 10.560 1.250 0.000) 10.633 19.115 ( -4.756 6.628 0.000) 8.158 19.115 ( 4.756 6.628 0.000) 8.158 20.371 ( -4.592 -1.633 0.000) 4.874 20.371 ( 4.592 -1.633 0.000) 4.874 20.746 ( -1.092 -4.762 0.000) 4.886 20.746 ( 1.092 -4.762 0.000) 4.886 21.039 ( -1.600 4.472 0.000) 4.750 21.039 ( 1.600 4.472 0.000) 4.750 21.111 ( -2.230 4.232 0.000) 4.783 21.111 ( 2.230 4.232 0.000) 4.783 21.484 ( -3.259 -0.193 0.000) 3.265 21.484 ( 3.259 -0.193 0.000) 3.265 21.794 ( -8.264 -4.249 0.000) 9.293 21.794 ( 8.264 -4.249 0.000) 9.293 43.627 ( -2.773 -0.109 0.000) 2.775 43.627 ( 2.773 -0.109 0.000) 2.775 43.986 ( -1.946 -5.746 0.000) 6.066 43.986 ( 1.946 -5.746 0.000) 6.066 44.421 ( -0.531 -9.278 0.000) 9.293 44.421 ( 0.531 -9.278 0.000) 9.293 44.496 ( -1.077 -5.011 0.000) 5.125 44.496 ( 1.077 -5.011 0.000) 5.125 44.915 ( -6.551 11.879 0.000) 13.565 44.915 ( 6.551 11.879 0.000) 13.565 45.250 ( -12.930 12.330 0.000) 17.867 45.250 ( 12.930 12.330 0.000) 17.867 46.503 ( -0.850 -1.446 0.000) 1.678 46.503 ( 0.850 -1.446 0.000) 1.678 46.590 ( -0.524 -2.002 0.000) 2.069 46.590 ( 0.524 -2.002 0.000) 2.069 ======================= Grid point 14 (9/60) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.799 ( 0.000 17.725 0.000) 17.725 0.829 ( 0.000 18.461 0.000) 18.461 1.353 ( 0.000 28.557 0.000) 28.557 1.533 ( 0.000 4.612 0.000) 4.612 1.540 ( 0.000 4.655 0.000) 4.655 1.617 ( 0.000 -0.702 0.000) 0.702 1.686 ( 0.000 -0.872 0.000) 0.872 1.755 ( 0.000 -0.964 0.000) 0.964 1.758 ( 0.000 -2.098 0.000) 2.098 1.873 ( 0.000 5.701 0.000) 5.701 1.874 ( 0.000 -1.604 0.000) 1.604 1.946 ( 0.000 -0.590 0.000) 0.590 2.019 ( 0.000 -2.321 0.000) 2.321 2.038 ( 0.000 -5.659 0.000) 5.659 2.073 ( 0.000 1.192 0.000) 1.192 2.076 ( 0.000 -1.403 0.000) 1.403 2.121 ( 0.000 1.342 0.000) 1.342 2.238 ( 0.000 -0.861 0.000) 0.861 2.315 ( 0.000 -3.772 0.000) 3.772 2.349 ( 0.000 -2.355 0.000) 2.355 2.352 ( 0.000 2.387 0.000) 2.387 2.553 ( 0.000 9.679 0.000) 9.679 2.699 ( 0.000 -0.138 0.000) 0.138 2.799 ( 0.000 -5.599 0.000) 5.599 3.184 ( 0.000 2.899 0.000) 2.899 3.194 ( 0.000 1.821 0.000) 1.821 3.238 ( 0.000 -3.993 0.000) 3.993 3.263 ( 0.000 -0.006 0.000) 0.006 3.289 ( 0.000 2.730 0.000) 2.730 3.305 ( 0.000 -3.117 0.000) 3.117 3.339 ( 0.000 -1.600 0.000) 1.600 3.514 ( 0.000 -1.576 0.000) 1.576 3.527 ( 0.000 -2.210 0.000) 2.210 3.548 ( 0.000 0.472 0.000) 0.472 3.564 ( 0.000 0.326 0.000) 0.326 3.793 ( 0.000 -6.699 0.000) 6.699 9.441 ( 0.000 17.705 0.000) 17.705 9.490 ( 0.000 10.905 0.000) 10.905 9.885 ( 0.000 0.835 0.000) 0.835 10.099 ( 0.000 10.476 0.000) 10.476 10.276 ( 0.000 0.062 0.000) 0.062 10.478 ( 0.000 5.889 0.000) 5.889 10.546 ( 0.000 -0.867 0.000) 0.867 10.919 ( 0.000 14.716 0.000) 14.716 10.971 ( 0.000 4.876 0.000) 4.876 11.064 ( 0.000 -2.538 0.000) 2.538 11.084 ( 0.000 3.845 0.000) 3.845 11.496 ( 0.000 4.887 0.000) 4.887 17.925 ( 0.000 5.032 0.000) 5.032 18.547 ( 0.000 -6.572 0.000) 6.572 18.749 ( 0.000 1.788 0.000) 1.788 18.962 ( 0.000 3.661 0.000) 3.661 19.322 ( 0.000 7.349 0.000) 7.349 19.461 ( 0.000 13.495 0.000) 13.495 19.554 ( 0.000 6.860 0.000) 6.860 19.757 ( 0.000 8.601 0.000) 8.601 19.770 ( 0.000 -7.836 0.000) 7.836 20.090 ( 0.000 -7.818 0.000) 7.818 20.351 ( 0.000 -12.207 0.000) 12.207 20.596 ( 0.000 -2.536 0.000) 2.536 20.911 ( 0.000 3.302 0.000) 3.302 21.028 ( 0.000 7.082 0.000) 7.082 21.109 ( 0.000 -3.459 0.000) 3.459 21.296 ( 0.000 4.407 0.000) 4.407 21.376 ( 0.000 6.359 0.000) 6.359 21.383 ( 0.000 -4.053 0.000) 4.053 21.434 ( 0.000 5.929 0.000) 5.929 21.640 ( 0.000 -2.241 0.000) 2.241 43.568 ( 0.000 2.034 0.000) 2.034 43.741 ( 0.000 -1.700 0.000) 1.700 43.814 ( 0.000 -3.351 0.000) 3.351 43.942 ( 0.000 -3.559 0.000) 3.559 44.102 ( 0.000 -1.936 0.000) 1.936 44.116 ( 0.000 -8.179 0.000) 8.179 44.205 ( 0.000 -2.008 0.000) 2.008 44.398 ( 0.000 -3.472 0.000) 3.472 44.933 ( 0.000 8.978 0.000) 8.978 44.963 ( 0.000 8.999 0.000) 8.999 45.550 ( 0.000 14.766 0.000) 14.766 46.054 ( 0.000 0.566 0.000) 0.566 46.420 ( 0.000 -0.605 0.000) 0.605 46.466 ( 0.000 -2.451 0.000) 2.451 46.508 ( 0.000 -4.467 0.000) 4.467 46.510 ( 0.000 -2.742 0.000) 2.742 ======================= Grid point 15 (10/60) ======================= q-point: ( 0.17 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.821 ( 3.282 16.482 0.000) 16.806 0.914 ( 7.634 16.181 0.000) 17.891 1.488 ( -4.161 1.936 0.000) 4.589 1.503 ( 12.120 24.075 0.000) 26.954 1.551 ( 0.671 5.020 0.000) 5.065 1.631 ( 1.663 -1.068 0.000) 1.976 1.696 ( -0.766 1.558 0.000) 1.736 1.737 ( 0.341 2.023 0.000) 2.051 1.753 ( -0.890 -0.976 0.000) 1.320 1.831 ( -1.570 -2.111 0.000) 2.631 1.850 ( -5.478 1.642 0.000) 5.718 1.892 ( -2.195 0.651 0.000) 2.289 2.007 ( 2.009 2.371 0.000) 3.107 2.028 ( -2.837 -2.301 0.000) 3.653 2.066 ( 2.464 -2.383 0.000) 3.428 2.109 ( -1.184 0.279 0.000) 1.216 2.172 ( 4.812 -2.942 0.000) 5.640 2.240 ( 0.407 -1.054 0.000) 1.130 2.309 ( -0.399 -3.789 0.000) 3.810 2.358 ( 0.181 0.876 0.000) 0.894 2.391 ( 1.774 1.391 0.000) 2.254 2.604 ( 4.940 6.885 0.000) 8.474 2.708 ( -1.457 0.035 0.000) 1.457 2.748 ( -2.771 -1.893 0.000) 3.356 3.145 ( -1.318 1.823 0.000) 2.249 3.218 ( 0.194 0.511 0.000) 0.546 3.223 ( -1.411 -3.567 0.000) 3.836 3.248 ( -0.701 -0.711 0.000) 0.998 3.287 ( 0.863 2.384 0.000) 2.535 3.303 ( -0.234 -2.750 0.000) 2.760 3.345 ( -0.317 -1.409 0.000) 1.444 3.473 ( -2.964 -0.309 0.000) 2.980 3.524 ( -0.393 -1.120 0.000) 1.187 3.554 ( -0.109 -0.101 0.000) 0.148 3.573 ( 1.405 -0.009 0.000) 1.405 3.797 ( -0.541 -7.315 0.000) 7.335 9.448 ( 0.734 18.355 0.000) 18.370 9.486 ( -0.185 12.329 0.000) 12.330 9.947 ( 5.547 1.520 0.000) 5.752 10.186 ( 7.418 12.653 0.000) 14.667 10.274 ( 0.266 -0.424 0.000) 0.500 10.493 ( 1.362 5.489 0.000) 5.656 10.585 ( 2.737 -0.314 0.000) 2.755 10.874 ( -3.939 14.097 0.000) 14.637 10.953 ( -0.318 3.516 0.000) 3.530 11.061 ( -0.244 -2.690 0.000) 2.701 11.106 ( 1.350 2.253 0.000) 2.626 11.465 ( -3.076 4.131 0.000) 5.150 17.979 ( 5.039 4.932 0.000) 7.051 18.593 ( 4.291 -5.774 0.000) 7.194 18.655 ( -7.516 2.699 0.000) 7.986 18.867 ( -6.743 5.302 0.000) 8.578 19.106 ( -13.407 7.654 0.000) 15.438 19.365 ( -7.352 10.367 0.000) 12.709 19.369 ( -11.229 0.493 0.000) 11.240 19.834 ( -15.948 5.628 0.000) 16.912 20.001 ( 15.512 6.317 0.000) 16.749 20.024 ( 13.388 -10.193 0.000) 16.827 20.449 ( 7.833 -7.318 0.000) 10.720 20.746 ( 6.422 -2.713 0.000) 6.972 20.917 ( 3.193 3.508 0.000) 4.743 21.068 ( 2.679 4.516 0.000) 5.251 21.105 ( -0.383 -3.025 0.000) 3.049 21.310 ( 0.433 7.379 0.000) 7.392 21.372 ( 0.440 -7.063 0.000) 7.077 21.378 ( 0.851 5.410 0.000) 5.477 21.483 ( 3.996 4.659 0.000) 6.138 21.724 ( 5.524 -5.016 0.000) 7.461 43.573 ( 0.618 2.079 0.000) 2.169 43.720 ( -1.721 -1.132 0.000) 2.060 43.825 ( 0.851 -3.683 0.000) 3.780 43.918 ( -1.827 -5.623 0.000) 5.912 44.129 ( 3.550 -4.640 0.000) 5.842 44.210 ( 6.206 -5.474 0.000) 8.275 44.229 ( 1.942 -2.856 0.000) 3.453 44.407 ( 0.771 -3.510 0.000) 3.594 44.952 ( 2.315 9.574 0.000) 9.849 45.037 ( 6.586 9.010 0.000) 11.161 45.491 ( -5.390 14.463 0.000) 15.435 45.953 ( -8.715 3.331 0.000) 9.330 46.431 ( 0.932 -0.822 0.000) 1.243 46.468 ( 0.164 -2.510 0.000) 2.516 46.514 ( 0.376 -2.787 0.000) 2.812 46.514 ( 0.589 -4.103 0.000) 4.146 ======================= Grid point 16 (11/60) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.954 ( 9.058 10.711 0.000) 14.027 1.113 ( 10.616 11.783 0.000) 15.860 1.365 ( -7.644 1.154 0.000) 7.731 1.516 ( -5.472 6.360 0.000) 8.390 1.642 ( 1.964 -0.921 0.000) 2.169 1.656 ( -1.466 5.879 0.000) 6.059 1.710 ( -1.643 3.077 0.000) 3.488 1.744 ( 3.023 6.382 0.000) 7.062 1.773 ( -2.740 -2.332 0.000) 3.598 1.788 ( 2.211 -0.885 0.000) 2.381 1.864 ( -0.555 2.082 0.000) 2.155 1.887 ( 12.692 9.624 0.000) 15.928 1.964 ( -3.053 -0.752 0.000) 3.144 2.055 ( 1.770 2.539 0.000) 3.095 2.096 ( 0.103 1.155 0.000) 1.160 2.126 ( 3.496 -3.868 0.000) 5.214 2.229 ( 0.493 -2.053 0.000) 2.112 2.257 ( 0.722 -2.136 0.000) 2.254 2.319 ( 1.871 -3.311 0.000) 3.803 2.338 ( -1.912 2.623 0.000) 3.246 2.399 ( -0.769 0.136 0.000) 0.781 2.534 ( -12.113 6.383 0.000) 13.692 2.726 ( 5.682 3.307 0.000) 6.574 2.781 ( 2.459 -0.725 0.000) 2.564 3.132 ( -0.053 0.323 0.000) 0.328 3.182 ( -2.266 -2.750 0.000) 3.563 3.241 ( 2.401 -1.036 0.000) 2.615 3.255 ( 1.214 -1.299 0.000) 1.778 3.298 ( -0.129 -2.184 0.000) 2.188 3.305 ( 0.373 1.872 0.000) 1.909 3.326 ( -1.050 -1.154 0.000) 1.560 3.409 ( -3.306 1.373 0.000) 3.580 3.513 ( -0.413 -0.440 0.000) 0.603 3.538 ( -1.211 -0.046 0.000) 1.212 3.617 ( 2.620 -2.549 0.000) 3.655 3.755 ( -3.271 -6.793 0.000) 7.539 9.469 ( 1.123 19.214 0.000) 19.246 9.487 ( 0.152 15.443 0.000) 15.443 10.087 ( 7.292 3.296 0.000) 8.002 10.262 ( -0.229 6.885 0.000) 6.888 10.387 ( 9.299 6.869 0.000) 11.561 10.524 ( 1.245 4.605 0.000) 4.770 10.609 ( -0.628 4.475 0.000) 4.519 10.766 ( -6.322 12.731 0.000) 14.214 11.013 ( 6.192 -2.272 0.000) 6.596 11.061 ( 0.493 -3.293 0.000) 3.330 11.121 ( 0.103 0.619 0.000) 0.627 11.366 ( -6.470 2.178 0.000) 6.827 18.122 ( 8.350 4.526 0.000) 9.498 18.493 ( -8.129 2.811 0.000) 8.601 18.707 ( 5.413 -4.434 0.000) 6.997 18.747 ( -3.782 4.565 0.000) 5.928 18.897 ( -5.168 7.682 0.000) 9.258 19.143 ( -10.157 -0.124 0.000) 10.158 19.231 ( -4.028 5.909 0.000) 7.152 19.495 ( -15.094 5.021 0.000) 15.907 20.263 ( 8.337 -2.464 0.000) 8.694 20.264 ( 8.888 4.284 0.000) 9.867 20.610 ( 6.783 -1.115 0.000) 6.874 20.774 ( -1.452 2.757 0.000) 3.116 21.035 ( 4.944 0.221 0.000) 4.949 21.094 ( -0.546 -1.974 0.000) 2.048 21.123 ( 3.016 1.949 0.000) 3.591 21.278 ( -2.894 4.668 0.000) 5.492 21.420 ( 2.855 2.612 0.000) 3.870 21.427 ( 3.417 -5.031 0.000) 6.082 21.589 ( 6.082 2.435 0.000) 6.551 21.786 ( -0.272 -5.071 0.000) 5.078 43.596 ( 1.550 1.697 0.000) 2.298 43.679 ( -2.144 -0.048 0.000) 2.145 43.843 ( 0.855 -4.458 0.000) 4.539 43.883 ( -1.366 -5.980 0.000) 6.134 44.209 ( 3.506 -5.620 0.000) 6.624 44.264 ( 0.991 -4.332 0.000) 4.444 44.332 ( 4.966 -4.735 0.000) 6.862 44.421 ( 0.243 -3.598 0.000) 3.606 45.033 ( 5.456 10.721 0.000) 12.030 45.224 ( 11.059 8.815 0.000) 14.142 45.345 ( -8.154 13.318 0.000) 15.616 45.733 ( -11.920 6.509 0.000) 13.581 46.450 ( 0.813 -1.471 0.000) 1.681 46.469 ( -0.094 -2.429 0.000) 2.431 46.526 ( 0.752 -2.654 0.000) 2.759 46.530 ( 0.712 -3.384 0.000) 3.458 ======================= Grid point 17 (12/60) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.160 ( -9.828 4.607 0.000) 10.854 1.160 ( 9.828 4.607 0.000) 10.854 1.346 ( -9.636 8.604 0.000) 12.918 1.346 ( 9.636 8.604 0.000) 12.918 1.651 ( -0.682 3.945 0.000) 4.004 1.651 ( 0.682 3.945 0.000) 4.004 1.718 ( -2.123 -1.171 0.000) 2.425 1.718 ( 2.123 -1.171 0.000) 2.425 1.789 ( -2.054 1.058 0.000) 2.311 1.789 ( 2.054 1.058 0.000) 2.311 1.894 ( -3.108 0.257 0.000) 3.119 1.894 ( 3.108 0.257 0.000) 3.119 2.074 ( -0.239 1.224 0.000) 1.247 2.074 ( 0.239 1.224 0.000) 1.247 2.188 ( -4.946 -2.643 0.000) 5.608 2.188 ( 4.946 -2.643 0.000) 5.608 2.241 ( -12.220 8.980 0.000) 15.165 2.241 ( 12.220 8.980 0.000) 15.165 2.293 ( -1.469 1.849 0.000) 2.361 2.293 ( 1.469 1.849 0.000) 2.361 2.369 ( -1.786 -1.302 0.000) 2.211 2.369 ( 1.786 -1.302 0.000) 2.211 2.802 ( -1.156 0.855 0.000) 1.437 2.802 ( 1.156 0.855 0.000) 1.437 3.143 ( -1.207 -1.596 0.000) 2.001 3.143 ( 1.207 -1.596 0.000) 2.001 3.279 ( -0.383 -1.554 0.000) 1.601 3.279 ( 0.383 -1.554 0.000) 1.601 3.300 ( -0.236 -0.516 0.000) 0.567 3.300 ( 0.236 -0.516 0.000) 0.567 3.338 ( -2.919 1.362 0.000) 3.221 3.338 ( 2.919 1.362 0.000) 3.221 3.515 ( -0.703 -0.034 0.000) 0.704 3.515 ( 0.703 -0.034 0.000) 0.704 3.680 ( -3.498 -5.186 0.000) 6.256 3.680 ( 3.498 -5.186 0.000) 6.256 9.486 ( -0.374 18.273 0.000) 18.277 9.486 ( 0.374 18.273 0.000) 18.277 10.217 ( -4.510 5.263 0.000) 6.931 10.217 ( 4.510 5.263 0.000) 6.931 10.528 ( -2.026 3.851 0.000) 4.351 10.528 ( 2.026 3.851 0.000) 4.351 10.630 ( -5.320 11.493 0.000) 12.664 10.630 ( 5.320 11.493 0.000) 12.664 11.081 ( -0.936 -4.243 0.000) 4.345 11.081 ( 0.936 -4.243 0.000) 4.345 11.205 ( -8.434 0.684 0.000) 8.462 11.205 ( 8.434 0.684 0.000) 8.462 18.309 ( -9.338 3.612 0.000) 10.012 18.309 ( 9.338 3.612 0.000) 10.012 18.727 ( -1.246 1.473 0.000) 1.929 18.727 ( 1.246 1.473 0.000) 1.929 18.955 ( -7.891 2.475 0.000) 8.270 18.955 ( 7.891 2.475 0.000) 8.270 19.254 ( -6.950 4.547 0.000) 8.305 19.254 ( 6.950 4.547 0.000) 8.305 20.354 ( -0.211 1.910 0.000) 1.922 20.354 ( 0.211 1.910 0.000) 1.922 20.719 ( -3.865 1.976 0.000) 4.341 20.719 ( 3.865 1.976 0.000) 4.341 21.083 ( -0.743 -0.362 0.000) 0.826 21.083 ( 0.743 -0.362 0.000) 0.826 21.204 ( -4.154 2.264 0.000) 4.731 21.204 ( 4.154 2.264 0.000) 4.731 21.463 ( -0.445 -1.086 0.000) 1.173 21.463 ( 0.445 -1.086 0.000) 1.173 21.718 ( -5.591 -1.831 0.000) 5.883 21.718 ( 5.591 -1.831 0.000) 5.883 43.634 ( -2.066 0.951 0.000) 2.274 43.634 ( 2.066 0.951 0.000) 2.274 43.861 ( -0.894 -5.334 0.000) 5.409 43.861 ( 0.894 -5.334 0.000) 5.409 44.261 ( -1.370 -5.307 0.000) 5.481 44.261 ( 1.370 -5.307 0.000) 5.481 44.405 ( -2.040 -3.980 0.000) 4.472 44.405 ( 2.040 -3.980 0.000) 4.472 45.174 ( -7.910 11.948 0.000) 14.329 45.174 ( 7.910 11.948 0.000) 14.329 45.475 ( -12.684 8.038 0.000) 15.016 45.475 ( 12.684 8.038 0.000) 15.016 46.463 ( -0.458 -2.025 0.000) 2.076 46.463 ( 0.458 -2.025 0.000) 2.076 46.537 ( -0.107 -2.837 0.000) 2.839 46.537 ( 0.107 -2.837 0.000) 2.839 ======================= Grid point 21 (13/60) ======================= q-point: ( 0.00 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.151 ( 0.000 15.296 0.000) 15.296 1.194 ( 0.000 15.667 0.000) 15.667 1.606 ( 0.000 -1.880 0.000) 1.880 1.627 ( 0.000 -4.163 0.000) 4.163 1.634 ( 0.000 2.220 0.000) 2.220 1.636 ( 0.000 4.594 0.000) 4.594 1.700 ( 0.000 -0.959 0.000) 0.959 1.755 ( 0.000 -1.031 0.000) 1.031 1.834 ( 0.000 -0.944 0.000) 0.944 1.838 ( 0.000 10.001 0.000) 10.001 1.917 ( 0.000 -2.076 0.000) 2.076 1.926 ( 0.000 -4.337 0.000) 4.337 1.954 ( 0.000 1.771 0.000) 1.771 1.972 ( 0.000 3.993 0.000) 3.993 2.064 ( 0.000 -2.558 0.000) 2.558 2.117 ( 0.000 -1.308 0.000) 1.308 2.124 ( 0.000 6.971 0.000) 6.971 2.256 ( 0.000 2.705 0.000) 2.705 2.277 ( 0.000 0.890 0.000) 0.890 2.322 ( 0.000 0.598 0.000) 0.598 2.366 ( 0.000 -1.143 0.000) 1.143 2.647 ( 0.000 -4.239 0.000) 4.239 2.666 ( 0.000 -6.313 0.000) 6.313 2.681 ( 0.000 -1.502 0.000) 1.502 3.187 ( 0.000 1.482 0.000) 1.482 3.236 ( 0.000 1.804 0.000) 1.804 3.239 ( 0.000 2.018 0.000) 2.018 3.259 ( 0.000 -0.485 0.000) 0.485 3.275 ( 0.000 0.919 0.000) 0.919 3.330 ( 0.000 0.651 0.000) 0.651 3.338 ( 0.000 1.596 0.000) 1.596 3.483 ( 0.000 -1.253 0.000) 1.253 3.486 ( 0.000 -1.417 0.000) 1.417 3.559 ( 0.000 0.397 0.000) 0.397 3.567 ( 0.000 -0.062 0.000) 0.062 3.619 ( 0.000 -9.561 0.000) 9.561 9.686 ( 0.000 7.230 0.000) 7.230 9.774 ( 0.000 12.603 0.000) 12.603 9.871 ( 0.000 -2.064 0.000) 2.064 10.098 ( 0.000 -4.921 0.000) 4.921 10.464 ( 0.000 10.831 0.000) 10.831 10.569 ( 0.000 2.642 0.000) 2.642 10.652 ( 0.000 9.888 0.000) 9.888 10.996 ( 0.000 -4.519 0.000) 4.519 11.051 ( 0.000 2.594 0.000) 2.594 11.124 ( 0.000 -0.103 0.000) 0.103 11.228 ( 0.000 13.561 0.000) 13.561 11.548 ( 0.000 -0.521 0.000) 0.521 18.053 ( 0.000 6.914 0.000) 6.914 18.388 ( 0.000 -8.152 0.000) 8.152 18.815 ( 0.000 4.684 0.000) 4.684 19.020 ( 0.000 0.410 0.000) 0.410 19.492 ( 0.000 -6.736 0.000) 6.736 19.499 ( 0.000 9.421 0.000) 9.421 19.600 ( 0.000 -7.774 0.000) 7.774 19.761 ( 0.000 13.669 0.000) 13.669 19.868 ( 0.000 -1.032 0.000) 1.032 20.128 ( 0.000 -7.279 0.000) 7.279 20.187 ( 0.000 11.576 0.000) 11.576 20.530 ( 0.000 -4.079 0.000) 4.079 21.009 ( 0.000 5.741 0.000) 5.741 21.026 ( 0.000 -2.411 0.000) 2.411 21.142 ( 0.000 2.954 0.000) 2.954 21.204 ( 0.000 -7.815 0.000) 7.815 21.465 ( 0.000 6.237 0.000) 6.237 21.471 ( 0.000 2.889 0.000) 2.889 21.547 ( 0.000 3.506 0.000) 3.506 21.576 ( 0.000 -3.481 0.000) 3.481 43.623 ( 0.000 3.202 0.000) 3.202 43.716 ( 0.000 -0.496 0.000) 0.496 43.754 ( 0.000 -2.234 0.000) 2.234 43.825 ( 0.000 -6.314 0.000) 6.314 44.030 ( 0.000 -1.155 0.000) 1.155 44.061 ( 0.000 -1.834 0.000) 1.834 44.199 ( 0.000 1.224 0.000) 1.224 44.322 ( 0.000 -3.663 0.000) 3.663 45.095 ( 0.000 5.822 0.000) 5.822 45.115 ( 0.000 4.990 0.000) 4.990 45.818 ( 0.000 10.394 0.000) 10.394 46.051 ( 0.000 -1.195 0.000) 1.195 46.408 ( 0.000 -0.366 0.000) 0.366 46.415 ( 0.000 -2.064 0.000) 2.064 46.425 ( 0.000 -3.022 0.000) 3.022 46.452 ( 0.000 -2.449 0.000) 2.449 ======================= Grid point 22 (14/60) ======================= q-point: ( 0.17 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.158 ( 0.979 14.858 0.000) 14.890 1.241 ( 4.269 14.070 0.000) 14.704 1.522 ( -5.603 1.018 0.000) 5.695 1.584 ( -1.244 -3.126 0.000) 3.364 1.657 ( 1.491 3.582 0.000) 3.880 1.700 ( 2.272 -0.966 0.000) 2.469 1.714 ( -3.191 -3.810 0.000) 4.969 1.721 ( 1.332 -0.449 0.000) 1.406 1.843 ( 2.073 3.628 0.000) 4.179 1.864 ( -0.109 1.330 0.000) 1.335 1.911 ( 1.057 0.199 0.000) 1.076 1.920 ( -1.704 0.753 0.000) 1.863 1.991 ( 1.671 5.078 0.000) 5.346 2.008 ( 3.205 -2.188 0.000) 3.881 2.065 ( -2.771 0.143 0.000) 2.775 2.095 ( 3.114 -4.353 0.000) 5.352 2.122 ( 1.325 8.359 0.000) 8.463 2.249 ( -0.407 2.194 0.000) 2.231 2.273 ( -0.354 0.741 0.000) 0.821 2.359 ( 1.870 0.169 0.000) 1.878 2.410 ( 2.682 0.168 0.000) 2.688 2.667 ( 1.485 -3.393 0.000) 3.704 2.682 ( 1.550 -3.967 0.000) 4.259 2.703 ( 2.313 -1.331 0.000) 2.668 3.171 ( -1.248 0.502 0.000) 1.345 3.199 ( -2.042 2.829 0.000) 3.489 3.228 ( -1.767 -0.980 0.000) 2.021 3.233 ( -1.527 0.940 0.000) 1.793 3.276 ( -0.377 0.862 0.000) 0.941 3.323 ( 0.012 0.972 0.000) 0.972 3.335 ( -0.794 0.113 0.000) 0.802 3.455 ( -1.779 -1.380 0.000) 2.252 3.500 ( 0.606 -0.862 0.000) 1.054 3.555 ( -0.427 0.165 0.000) 0.458 3.569 ( 0.223 -0.340 0.000) 0.407 3.629 ( 0.269 -8.295 0.000) 8.299 9.715 ( 2.784 8.793 0.000) 9.223 9.807 ( 2.918 14.383 0.000) 14.676 9.939 ( 6.213 -2.189 0.000) 6.588 10.180 ( 6.545 -4.689 0.000) 8.051 10.489 ( 2.871 10.477 0.000) 10.864 10.592 ( 2.167 1.459 0.000) 2.612 10.654 ( 0.213 9.264 0.000) 9.266 10.987 ( -0.833 -4.498 0.000) 4.574 11.024 ( -2.187 2.792 0.000) 3.547 11.123 ( -0.233 -0.808 0.000) 0.841 11.179 ( -4.546 13.266 0.000) 14.023 11.503 ( -4.291 -1.008 0.000) 4.408 18.106 ( 4.916 6.932 0.000) 8.498 18.443 ( 5.091 -8.013 0.000) 9.493 18.732 ( -6.906 4.735 0.000) 8.373 18.932 ( -7.109 -0.196 0.000) 7.112 19.282 ( -13.658 8.615 0.000) 16.148 19.341 ( -8.912 -0.341 0.000) 8.918 19.515 ( -13.822 2.103 0.000) 13.981 19.636 ( -4.027 -12.699 0.000) 13.322 20.138 ( 15.602 6.793 0.000) 17.017 20.215 ( 5.975 15.028 0.000) 16.172 20.360 ( 15.509 -1.768 0.000) 15.610 20.656 ( 9.094 -5.704 0.000) 10.735 21.014 ( 0.245 5.071 0.000) 5.077 21.019 ( -0.666 -3.082 0.000) 3.153 21.135 ( -0.775 1.296 0.000) 1.510 21.199 ( -0.678 -8.594 0.000) 8.621 21.471 ( 0.620 3.710 0.000) 3.762 21.471 ( 0.812 6.957 0.000) 7.004 21.575 ( 2.587 2.850 0.000) 3.849 21.631 ( 4.135 -4.098 0.000) 5.822 43.628 ( 0.502 3.089 0.000) 3.129 43.707 ( -0.757 -0.006 0.000) 0.757 43.759 ( 0.350 -2.492 0.000) 2.516 43.803 ( -1.493 -5.181 0.000) 5.391 44.066 ( 3.178 -1.099 0.000) 3.363 44.126 ( 5.259 -3.103 0.000) 6.106 44.210 ( 0.850 0.853 0.000) 1.204 44.331 ( 0.692 -3.720 0.000) 3.784 45.128 ( 3.412 6.562 0.000) 7.396 45.182 ( 6.062 4.394 0.000) 7.487 45.757 ( -5.781 10.352 0.000) 11.857 45.981 ( -6.412 -0.583 0.000) 6.438 46.415 ( 0.566 -0.476 0.000) 0.740 46.417 ( 0.275 -1.945 0.000) 1.964 46.437 ( 1.060 -2.891 0.000) 3.079 46.456 ( 0.443 -2.448 0.000) 2.488 ======================= Grid point 23 (15/60) ======================= q-point: ( 0.33 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.203 ( 3.383 11.884 0.000) 12.356 1.343 ( 3.305 8.446 0.000) 9.070 1.424 ( -1.995 4.513 0.000) 4.934 1.563 ( -1.106 -4.386 0.000) 4.523 1.647 ( -2.162 -2.893 0.000) 3.612 1.661 ( -1.918 5.910 0.000) 6.214 1.745 ( 1.625 1.056 0.000) 1.938 1.761 ( 2.470 -2.164 0.000) 3.284 1.844 ( -1.403 5.653 0.000) 5.824 1.848 ( -0.511 2.810 0.000) 2.856 1.910 ( -0.017 2.826 0.000) 2.826 1.919 ( -1.210 -1.166 0.000) 1.681 2.002 ( 0.652 -3.199 0.000) 3.265 2.030 ( -0.279 -4.356 0.000) 4.365 2.059 ( 1.728 -2.867 0.000) 3.347 2.160 ( 1.165 -4.796 0.000) 4.936 2.242 ( 8.461 12.156 0.000) 14.811 2.249 ( 0.975 1.559 0.000) 1.839 2.279 ( 1.543 -0.337 0.000) 1.580 2.362 ( -1.522 0.209 0.000) 1.536 2.434 ( 0.083 3.757 0.000) 3.758 2.651 ( -3.777 3.943 0.000) 5.460 2.743 ( 3.718 -2.440 0.000) 4.447 2.770 ( 3.322 -1.588 0.000) 3.682 3.145 ( -0.978 0.183 0.000) 0.995 3.165 ( -1.295 2.220 0.000) 2.570 3.210 ( 0.147 -1.036 0.000) 1.046 3.214 ( 0.431 -2.291 0.000) 2.331 3.267 ( -0.160 0.348 0.000) 0.383 3.305 ( -1.598 -0.712 0.000) 1.749 3.327 ( 0.159 -0.048 0.000) 0.166 3.410 ( -2.675 -1.495 0.000) 3.065 3.509 ( 0.304 0.129 0.000) 0.330 3.539 ( -1.048 0.230 0.000) 1.073 3.574 ( 0.271 -1.534 0.000) 1.558 3.615 ( -1.411 -5.943 0.000) 6.108 9.792 ( 4.143 12.477 0.000) 13.146 9.866 ( 1.916 17.079 0.000) 17.186 10.101 ( 8.627 -2.136 0.000) 8.888 10.289 ( 2.479 -2.414 0.000) 3.460 10.579 ( 4.017 7.196 0.000) 8.241 10.655 ( -0.316 7.714 0.000) 7.720 10.674 ( 6.868 1.620 0.000) 7.056 10.959 ( -2.320 -3.339 0.000) 4.065 10.989 ( -0.518 1.170 0.000) 1.280 11.060 ( -5.866 10.700 0.000) 12.202 11.122 ( 0.839 -1.140 0.000) 1.415 11.374 ( -7.922 -1.890 0.000) 8.145 18.243 ( 7.812 6.799 0.000) 10.356 18.575 ( -7.715 4.967 0.000) 9.175 18.577 ( 6.980 -7.576 0.000) 10.302 18.785 ( -6.011 -1.608 0.000) 6.222 19.061 ( -6.409 7.609 0.000) 9.948 19.164 ( -7.845 3.097 0.000) 8.434 19.288 ( -6.976 -0.916 0.000) 7.036 19.450 ( -11.210 -7.393 0.000) 13.429 20.395 ( 8.720 12.634 0.000) 15.351 20.410 ( 9.675 9.490 0.000) 13.552 20.647 ( 11.075 3.129 0.000) 11.509 20.812 ( 4.258 -0.875 0.000) 4.347 21.006 ( -0.186 -5.181 0.000) 5.184 21.020 ( 1.085 -0.962 0.000) 1.450 21.104 ( -2.246 -3.005 0.000) 3.752 21.167 ( -2.492 -9.995 0.000) 10.301 21.502 ( 1.891 7.197 0.000) 7.441 21.502 ( 1.961 5.156 0.000) 5.516 21.642 ( 3.455 1.406 0.000) 3.730 21.702 ( 1.930 -3.507 0.000) 4.003 43.643 ( 0.935 2.621 0.000) 2.783 43.688 ( -1.046 0.912 0.000) 1.387 43.765 ( 0.203 -2.944 0.000) 2.951 43.778 ( -0.786 -4.086 0.000) 4.161 44.142 ( 3.641 -0.816 0.000) 3.731 44.222 ( -0.005 0.210 0.000) 0.210 44.239 ( 5.072 -4.048 0.000) 6.489 44.341 ( 0.023 -3.912 0.000) 3.912 45.235 ( 6.792 7.939 0.000) 10.448 45.352 ( 10.002 3.138 0.000) 10.483 45.596 ( -9.145 9.992 0.000) 13.545 45.805 ( -10.133 0.485 0.000) 10.145 46.425 ( 0.398 -1.400 0.000) 1.455 46.426 ( 0.385 -0.634 0.000) 0.742 46.462 ( 1.136 -2.795 0.000) 3.017 46.470 ( 0.730 -2.450 0.000) 2.557 ======================= Grid point 24 (16/60) ======================= q-point: (-0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.289 ( -4.565 6.956 0.000) 8.320 1.289 ( 4.565 6.956 0.000) 8.320 1.505 ( -5.013 2.876 0.000) 5.779 1.505 ( 5.013 2.876 0.000) 5.779 1.626 ( -0.246 1.057 0.000) 1.085 1.626 ( 0.246 1.057 0.000) 1.085 1.777 ( -0.935 0.695 0.000) 1.165 1.777 ( 0.935 0.695 0.000) 1.165 1.839 ( -0.640 3.636 0.000) 3.692 1.839 ( 0.640 3.636 0.000) 3.692 1.899 ( -0.169 2.088 0.000) 2.094 1.899 ( 0.169 2.088 0.000) 2.094 2.018 ( -0.694 -5.364 0.000) 5.409 2.018 ( 0.694 -5.364 0.000) 5.409 2.121 ( -3.542 -3.752 0.000) 5.160 2.121 ( 3.542 -3.752 0.000) 5.160 2.302 ( -3.053 0.624 0.000) 3.116 2.302 ( 3.053 0.624 0.000) 3.116 2.325 ( -1.896 -0.306 0.000) 1.920 2.325 ( 1.896 -0.306 0.000) 1.920 2.516 ( -8.028 11.032 0.000) 13.643 2.516 ( 8.028 11.032 0.000) 13.643 2.800 ( -0.936 -1.759 0.000) 1.993 2.800 ( 0.936 -1.759 0.000) 1.993 3.141 ( -0.684 1.353 0.000) 1.516 3.141 ( 0.684 1.353 0.000) 1.516 3.224 ( -0.092 -3.098 0.000) 3.099 3.224 ( 0.092 -3.098 0.000) 3.099 3.277 ( -1.037 -0.594 0.000) 1.195 3.277 ( 1.037 -0.594 0.000) 1.195 3.350 ( -2.474 -0.892 0.000) 2.630 3.350 ( 2.474 -0.892 0.000) 2.630 3.519 ( -0.767 0.421 0.000) 0.875 3.519 ( 0.767 0.421 0.000) 0.875 3.586 ( -1.046 -3.416 0.000) 3.573 3.586 ( 1.046 -3.416 0.000) 3.573 9.863 ( -2.184 16.205 0.000) 16.352 9.863 ( 2.184 16.205 0.000) 16.352 10.258 ( -5.377 -1.740 0.000) 5.652 10.258 ( 5.377 -1.740 0.000) 5.652 10.634 ( -1.833 5.916 0.000) 6.193 10.634 ( 1.833 5.916 0.000) 6.193 10.845 ( -8.065 4.759 0.000) 9.365 10.845 ( 8.065 4.759 0.000) 9.365 10.997 ( -0.859 -0.104 0.000) 0.865 10.997 ( 0.859 -0.104 0.000) 0.865 11.203 ( -7.282 -1.613 0.000) 7.458 11.203 ( 7.282 -1.613 0.000) 7.458 18.411 ( -8.160 5.989 0.000) 10.122 18.411 ( 8.160 5.989 0.000) 10.122 18.691 ( -3.945 -4.761 0.000) 6.183 18.691 ( 3.945 -4.761 0.000) 6.183 19.038 ( -3.567 5.203 0.000) 6.308 19.038 ( 3.567 5.203 0.000) 6.308 19.263 ( -4.915 -3.226 0.000) 5.879 19.263 ( 4.915 -3.226 0.000) 5.879 20.506 ( -0.868 11.970 0.000) 12.002 20.506 ( 0.868 11.970 0.000) 12.002 20.803 ( -4.266 5.394 0.000) 6.878 20.803 ( 4.266 5.394 0.000) 6.878 21.030 ( -2.208 -4.515 0.000) 5.026 21.030 ( 2.208 -4.515 0.000) 5.026 21.099 ( -3.497 -10.812 0.000) 11.363 21.099 ( 3.497 -10.812 0.000) 11.363 21.527 ( -0.044 6.161 0.000) 6.162 21.527 ( 0.044 6.161 0.000) 6.162 21.701 ( -1.821 -0.925 0.000) 2.043 21.701 ( 1.821 -0.925 0.000) 2.043 43.665 ( -1.128 1.835 0.000) 2.153 43.665 ( 1.128 1.835 0.000) 2.153 43.769 ( -0.245 -3.443 0.000) 3.452 43.769 ( 0.245 -3.443 0.000) 3.452 44.202 ( -1.977 -0.313 0.000) 2.002 44.202 ( 1.977 -0.313 0.000) 2.002 44.319 ( -2.407 -4.141 0.000) 4.790 44.319 ( 2.407 -4.141 0.000) 4.790 45.402 ( -9.080 9.190 0.000) 12.919 45.402 ( 9.080 9.190 0.000) 12.919 45.578 ( -11.330 1.694 0.000) 11.456 45.578 ( 11.330 1.694 0.000) 11.456 46.430 ( -0.025 -0.860 0.000) 0.860 46.430 ( 0.025 -0.860 0.000) 0.860 46.477 ( -0.206 -2.634 0.000) 2.642 46.477 ( 0.206 -2.634 0.000) 2.642 ======================= Grid point 28 (17/60) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.438 ( 0.000 -11.505 0.000) 11.505 1.438 ( 0.000 11.505 0.000) 11.505 1.477 ( 0.000 -10.523 0.000) 10.523 1.477 ( 0.000 10.523 0.000) 10.523 1.692 ( 0.000 -2.255 0.000) 2.255 1.692 ( 0.000 2.255 0.000) 2.255 1.710 ( 0.000 -2.444 0.000) 2.444 1.710 ( 0.000 2.444 0.000) 2.444 1.857 ( 0.000 -2.308 0.000) 2.308 1.857 ( 0.000 2.308 0.000) 2.308 1.871 ( 0.000 -1.581 0.000) 1.581 1.871 ( 0.000 1.581 0.000) 1.581 1.994 ( 0.000 -2.854 0.000) 2.854 1.994 ( 0.000 2.854 0.000) 2.854 2.075 ( 0.000 -2.716 0.000) 2.716 2.075 ( 0.000 2.716 0.000) 2.716 2.306 ( 0.000 -0.294 0.000) 0.294 2.306 ( 0.000 0.294 0.000) 0.294 2.312 ( 0.000 -4.082 0.000) 4.082 2.312 ( 0.000 4.082 0.000) 4.082 2.476 ( 0.000 -14.383 0.000) 14.383 2.476 ( 0.000 14.383 0.000) 14.383 2.582 ( 0.000 -0.095 0.000) 0.095 2.582 ( 0.000 0.095 0.000) 0.095 3.240 ( 0.000 -1.466 0.000) 1.466 3.240 ( 0.000 1.466 0.000) 1.466 3.259 ( 0.000 -0.191 0.000) 0.191 3.259 ( 0.000 0.191 0.000) 0.191 3.349 ( 0.000 -0.547 0.000) 0.547 3.349 ( 0.000 0.547 0.000) 0.547 3.397 ( 0.000 -9.700 0.000) 9.700 3.397 ( 0.000 9.700 0.000) 9.700 3.473 ( 0.000 -0.354 0.000) 0.354 3.473 ( 0.000 0.354 0.000) 0.354 3.564 ( 0.000 -0.155 0.000) 0.155 3.564 ( 0.000 0.155 0.000) 0.155 9.804 ( 0.000 -4.200 0.000) 4.200 9.804 ( 0.000 4.200 0.000) 4.200 9.974 ( 0.000 -7.016 0.000) 7.016 9.974 ( 0.000 7.016 0.000) 7.016 10.601 ( 0.000 -1.527 0.000) 1.527 10.601 ( 0.000 1.527 0.000) 1.527 10.857 ( 0.000 -8.595 0.000) 8.595 10.857 ( 0.000 8.595 0.000) 8.595 11.095 ( 0.000 -1.960 0.000) 1.960 11.095 ( 0.000 1.960 0.000) 1.960 11.460 ( 0.000 -7.794 0.000) 7.794 11.460 ( 0.000 7.794 0.000) 7.794 18.213 ( 0.000 -8.074 0.000) 8.074 18.213 ( 0.000 8.074 0.000) 8.074 18.942 ( 0.000 -6.516 0.000) 6.516 18.942 ( 0.000 6.516 0.000) 6.516 19.464 ( 0.000 -4.020 0.000) 4.020 19.464 ( 0.000 4.020 0.000) 4.020 19.714 ( 0.000 -10.321 0.000) 10.321 19.714 ( 0.000 10.321 0.000) 10.321 19.999 ( 0.000 -8.044 0.000) 8.044 19.999 ( 0.000 8.044 0.000) 8.044 20.406 ( 0.000 -8.068 0.000) 8.068 20.406 ( 0.000 8.068 0.000) 8.068 21.055 ( 0.000 -5.109 0.000) 5.109 21.055 ( 0.000 5.109 0.000) 5.109 21.127 ( 0.000 -4.234 0.000) 4.234 21.127 ( 0.000 4.234 0.000) 4.234 21.516 ( 0.000 -1.967 0.000) 1.967 21.516 ( 0.000 1.967 0.000) 1.967 21.561 ( 0.000 -2.228 0.000) 2.228 21.561 ( 0.000 2.228 0.000) 2.228 43.706 ( 0.000 -4.727 0.000) 4.727 43.706 ( 0.000 4.727 0.000) 4.727 43.721 ( 0.000 -0.891 0.000) 0.891 43.721 ( 0.000 0.891 0.000) 0.891 44.030 ( 0.000 -0.895 0.000) 0.895 44.030 ( 0.000 0.895 0.000) 0.895 44.248 ( 0.000 -3.144 0.000) 3.144 44.248 ( 0.000 3.144 0.000) 3.144 45.164 ( 0.000 -0.473 0.000) 0.473 45.164 ( 0.000 0.473 0.000) 0.473 45.985 ( 0.000 -5.337 0.000) 5.337 45.985 ( 0.000 5.337 0.000) 5.337 46.391 ( 0.000 -0.101 0.000) 0.101 46.391 ( 0.000 0.101 0.000) 0.101 46.414 ( 0.000 -1.064 0.000) 1.064 46.414 ( 0.000 1.064 0.000) 1.064 ======================= Grid point 30 (18/60) ======================= q-point: ( 0.17 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.433 ( -0.412 -10.687 0.000) 10.695 1.433 ( -0.412 10.687 0.000) 10.695 1.477 ( -0.316 -7.069 0.000) 7.076 1.477 ( -0.316 7.069 0.000) 7.076 1.669 ( -1.621 -0.795 0.000) 1.806 1.669 ( -1.621 0.795 0.000) 1.806 1.712 ( 1.753 -1.848 0.000) 2.547 1.712 ( 1.753 1.848 0.000) 2.547 1.874 ( 0.379 -1.332 0.000) 1.384 1.874 ( 0.379 1.332 0.000) 1.384 1.910 ( 2.451 -1.768 0.000) 3.022 1.910 ( 2.451 1.768 0.000) 3.022 2.004 ( 1.444 -3.167 0.000) 3.481 2.004 ( 1.444 3.167 0.000) 3.481 2.037 ( -2.832 -1.467 0.000) 3.190 2.037 ( -2.832 1.467 0.000) 3.190 2.292 ( -1.180 -0.609 0.000) 1.328 2.292 ( -1.180 0.609 0.000) 1.328 2.340 ( 1.875 -3.552 0.000) 4.017 2.340 ( 1.875 3.552 0.000) 4.017 2.523 ( 4.070 -12.380 0.000) 13.032 2.523 ( 4.070 12.380 0.000) 13.032 2.622 ( 3.553 -0.505 0.000) 3.589 2.622 ( 3.553 0.505 0.000) 3.589 3.206 ( -2.416 -1.273 0.000) 2.731 3.206 ( -2.416 1.273 0.000) 2.731 3.241 ( -1.673 -0.736 0.000) 1.828 3.241 ( -1.673 0.736 0.000) 1.828 3.335 ( -1.208 -0.308 0.000) 1.246 3.335 ( -1.208 0.308 0.000) 1.246 3.374 ( -1.644 -6.896 0.000) 7.089 3.374 ( -1.644 6.896 0.000) 7.089 3.504 ( 1.831 -2.007 0.000) 2.717 3.504 ( 1.831 2.007 0.000) 2.717 3.561 ( -0.317 -0.369 0.000) 0.487 3.561 ( -0.317 0.369 0.000) 0.487 9.860 ( 5.237 -5.167 0.000) 7.357 9.860 ( 5.237 5.167 0.000) 7.357 10.044 ( 5.986 -8.385 0.000) 10.303 10.044 ( 5.986 8.385 0.000) 10.303 10.613 ( 1.290 -1.276 0.000) 1.814 10.613 ( 1.290 1.276 0.000) 1.814 10.850 ( -0.662 -8.341 0.000) 8.368 10.850 ( -0.662 8.341 0.000) 8.368 11.080 ( -1.252 -2.706 0.000) 2.982 11.080 ( -1.252 2.706 0.000) 2.982 11.409 ( -4.805 -7.917 0.000) 9.261 11.409 ( -4.805 7.917 0.000) 9.261 18.268 ( 5.044 -8.181 0.000) 9.611 18.268 ( 5.044 8.181 0.000) 9.611 18.852 ( -7.289 -6.012 0.000) 9.449 18.852 ( -7.289 6.012 0.000) 9.449 19.419 ( -4.737 -7.468 0.000) 8.844 19.419 ( -4.737 7.468 0.000) 8.844 19.452 ( -15.004 -6.727 0.000) 16.443 19.452 ( -15.004 6.727 0.000) 16.443 20.287 ( 17.576 -6.122 0.000) 18.611 20.287 ( 17.576 6.122 0.000) 18.611 20.491 ( 7.533 -10.347 0.000) 12.798 20.491 ( 7.533 10.347 0.000) 12.798 21.040 ( -1.573 -5.231 0.000) 5.463 21.040 ( -1.573 5.231 0.000) 5.463 21.111 ( -1.881 -3.428 0.000) 3.911 21.111 ( -1.881 3.428 0.000) 3.911 21.548 ( 2.870 -3.735 0.000) 4.711 21.548 ( 2.870 3.735 0.000) 4.711 21.579 ( 1.661 -2.677 0.000) 3.150 21.579 ( 1.661 2.677 0.000) 3.150 43.704 ( -0.136 -4.096 0.000) 4.098 43.704 ( -0.136 4.096 0.000) 4.098 43.720 ( -0.092 -1.196 0.000) 1.200 43.720 ( -0.092 1.196 0.000) 1.200 44.074 ( 3.835 -1.617 0.000) 4.162 44.074 ( 3.835 1.617 0.000) 4.162 44.255 ( 0.583 -3.140 0.000) 3.194 44.255 ( 0.583 3.140 0.000) 3.194 45.215 ( 4.776 -1.373 0.000) 4.969 45.215 ( 4.776 1.373 0.000) 4.969 45.922 ( -5.909 -5.187 0.000) 7.862 45.922 ( -5.909 5.187 0.000) 7.862 46.400 ( 0.803 -0.514 0.000) 0.953 46.400 ( 0.803 0.514 0.000) 0.953 46.419 ( 0.475 -0.963 0.000) 1.074 46.419 ( 0.475 0.963 0.000) 1.074 ======================= Grid point 32 (19/60) ======================= q-point: ( 0.33 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.426 ( -0.089 -8.689 0.000) 8.690 1.426 ( -0.089 8.689 0.000) 8.690 1.456 ( -1.411 -3.006 0.000) 3.321 1.456 ( -1.411 3.006 0.000) 3.321 1.680 ( 2.308 -5.197 0.000) 5.687 1.680 ( 2.308 5.197 0.000) 5.687 1.748 ( 1.031 -1.657 0.000) 1.951 1.748 ( 1.031 1.657 0.000) 1.951 1.886 ( 0.604 -2.908 0.000) 2.970 1.886 ( 0.604 2.908 0.000) 2.970 1.919 ( -0.872 -3.005 0.000) 3.129 1.919 ( -0.872 3.005 0.000) 3.129 1.992 ( -0.789 -2.943 0.000) 3.047 1.992 ( -0.789 2.943 0.000) 3.047 2.040 ( 0.674 -5.951 0.000) 5.990 2.040 ( 0.674 5.951 0.000) 5.990 2.277 ( 0.435 -0.533 0.000) 0.688 2.277 ( 0.435 0.533 0.000) 0.688 2.357 ( -0.675 -1.079 0.000) 1.273 2.357 ( -0.675 1.079 0.000) 1.273 2.624 ( 5.188 -10.849 0.000) 12.026 2.624 ( 5.188 10.849 0.000) 12.026 2.701 ( 3.063 -1.500 0.000) 3.411 2.701 ( 3.063 1.500 0.000) 3.411 3.171 ( -0.675 -1.603 0.000) 1.740 3.171 ( -0.675 1.603 0.000) 1.740 3.198 ( -2.002 -0.863 0.000) 2.180 3.198 ( -2.002 0.863 0.000) 2.180 3.309 ( -0.988 -1.124 0.000) 1.496 3.309 ( -0.988 1.124 0.000) 1.496 3.336 ( -1.953 -4.974 0.000) 5.344 3.336 ( -1.953 4.974 0.000) 5.344 3.528 ( 0.583 -2.090 0.000) 2.170 3.528 ( 0.583 2.090 0.000) 2.170 3.550 ( -0.693 -0.794 0.000) 1.054 3.550 ( -0.693 0.794 0.000) 1.054 10.001 ( 7.603 -7.272 0.000) 10.521 10.001 ( 7.603 7.272 0.000) 10.521 10.159 ( 3.246 -10.119 0.000) 10.627 10.159 ( 3.246 10.119 0.000) 10.627 10.668 ( 4.374 -2.197 0.000) 4.895 10.668 ( 4.374 2.197 0.000) 4.895 10.828 ( -1.621 -7.815 0.000) 7.981 10.828 ( -1.621 7.815 0.000) 7.981 11.062 ( 0.156 -4.251 0.000) 4.254 11.062 ( 0.156 4.251 0.000) 4.254 11.273 ( -7.869 -7.736 0.000) 11.035 11.273 ( -7.869 7.736 0.000) 11.035 18.405 ( 7.533 -8.257 0.000) 11.177 18.405 ( 7.533 8.257 0.000) 11.177 18.695 ( -7.155 -5.833 0.000) 9.231 18.695 ( -7.155 5.833 0.000) 9.231 19.208 ( -7.561 -5.904 0.000) 9.593 19.208 ( -7.561 5.904 0.000) 9.593 19.280 ( -7.643 -7.431 0.000) 10.660 19.280 ( -7.643 7.431 0.000) 10.660 20.618 ( 13.634 -7.733 0.000) 15.674 20.618 ( 13.634 7.733 0.000) 15.674 20.673 ( 8.950 -11.570 0.000) 14.628 20.673 ( 8.950 11.570 0.000) 14.628 20.986 ( -3.641 -5.302 0.000) 6.432 20.986 ( -3.641 5.302 0.000) 6.432 21.039 ( -5.074 -2.600 0.000) 5.702 21.039 ( -5.074 2.600 0.000) 5.702 21.615 ( 2.926 -4.903 0.000) 5.710 21.615 ( 2.926 4.903 0.000) 5.710 21.622 ( 2.135 -3.502 0.000) 4.102 21.622 ( 2.135 3.502 0.000) 4.102 43.704 ( 0.129 -3.092 0.000) 3.094 43.704 ( 0.129 3.092 0.000) 3.094 43.716 ( -0.288 -1.734 0.000) 1.758 43.716 ( -0.288 1.734 0.000) 1.758 44.165 ( 4.359 -2.676 0.000) 5.115 44.165 ( 4.359 2.676 0.000) 5.115 44.262 ( -0.202 -3.220 0.000) 3.226 44.262 ( -0.202 3.220 0.000) 3.226 45.354 ( 8.367 -2.964 0.000) 8.876 45.354 ( 8.367 2.964 0.000) 8.876 45.757 ( -9.525 -4.999 0.000) 10.757 45.757 ( -9.525 4.999 0.000) 10.757 46.420 ( 0.973 -0.989 0.000) 1.387 46.420 ( 0.973 0.989 0.000) 1.387 46.430 ( 0.514 -1.140 0.000) 1.250 46.430 ( 0.514 1.140 0.000) 1.250 ======================= Grid point 34 (20/60) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.433 ( -0.732 -6.161 0.000) 6.204 1.433 ( 0.732 -6.161 0.000) 6.204 1.433 ( -0.732 6.161 0.000) 6.204 1.433 ( 0.732 6.161 0.000) 6.204 1.735 ( -2.225 -4.750 0.000) 5.245 1.735 ( 2.225 -4.750 0.000) 5.245 1.735 ( -2.225 4.750 0.000) 5.245 1.735 ( 2.225 4.750 0.000) 5.245 1.898 ( -0.834 -3.813 0.000) 3.903 1.898 ( 0.834 -3.813 0.000) 3.903 1.898 ( -0.834 3.813 0.000) 3.903 1.898 ( 0.834 3.813 0.000) 3.903 2.015 ( -2.268 -5.788 0.000) 6.216 2.015 ( 2.268 -5.788 0.000) 6.216 2.015 ( -2.268 5.788 0.000) 6.216 2.015 ( 2.268 5.788 0.000) 6.216 2.316 ( -2.703 -0.622 0.000) 2.774 2.316 ( -2.703 0.622 0.000) 2.774 2.316 ( 2.703 -0.622 0.000) 2.774 2.316 ( 2.703 0.622 0.000) 2.774 2.711 ( -2.378 -6.830 0.000) 7.232 2.711 ( 2.378 -6.830 0.000) 7.232 2.711 ( -2.378 6.830 0.000) 7.232 2.711 ( 2.378 6.830 0.000) 7.232 3.172 ( -0.551 -1.598 0.000) 1.690 3.172 ( 0.551 -1.598 0.000) 1.690 3.172 ( -0.551 1.598 0.000) 1.690 3.172 ( 0.551 1.598 0.000) 1.690 3.304 ( -0.709 -2.739 0.000) 2.830 3.304 ( 0.709 -2.739 0.000) 2.830 3.304 ( -0.709 2.739 0.000) 2.830 3.304 ( 0.709 2.739 0.000) 2.830 3.537 ( -0.467 -1.412 0.000) 1.488 3.537 ( 0.467 -1.412 0.000) 1.488 3.537 ( -0.467 1.412 0.000) 1.488 3.537 ( 0.467 1.412 0.000) 1.488 10.139 ( -4.766 -9.439 0.000) 10.574 10.139 ( 4.766 -9.439 0.000) 10.574 10.139 ( -4.766 9.439 0.000) 10.574 10.139 ( 4.766 9.439 0.000) 10.574 10.771 ( -4.262 -6.648 0.000) 7.897 10.771 ( 4.262 -6.648 0.000) 7.897 10.771 ( -4.262 6.648 0.000) 7.897 10.771 ( 4.262 6.648 0.000) 7.897 11.119 ( -5.759 -6.346 0.000) 8.569 11.119 ( 5.759 -6.346 0.000) 8.569 11.119 ( -5.759 6.346 0.000) 8.569 11.119 ( 5.759 6.346 0.000) 8.569 18.555 ( -6.754 -7.225 0.000) 9.891 18.555 ( 6.754 -7.225 0.000) 9.891 18.555 ( -6.754 7.225 0.000) 9.891 18.555 ( 6.754 7.225 0.000) 9.891 19.159 ( -2.663 -5.828 0.000) 6.408 19.159 ( 2.663 -5.828 0.000) 6.408 19.159 ( -2.663 5.828 0.000) 6.408 19.159 ( 2.663 5.828 0.000) 6.408 20.804 ( -0.193 -14.766 0.000) 14.768 20.804 ( 0.193 -14.766 0.000) 14.768 20.804 ( -0.193 14.766 0.000) 14.768 20.804 ( 0.193 14.766 0.000) 14.768 20.928 ( -2.230 -6.016 0.000) 6.416 20.928 ( 2.230 -6.016 0.000) 6.416 20.928 ( -2.230 6.016 0.000) 6.416 20.928 ( 2.230 6.016 0.000) 6.416 21.648 ( -0.048 -4.360 0.000) 4.360 21.648 ( 0.048 -4.360 0.000) 4.360 21.648 ( -0.048 4.360 0.000) 4.360 21.648 ( 0.048 4.360 0.000) 4.360 43.709 ( -0.344 -2.326 0.000) 2.352 43.709 ( 0.344 -2.326 0.000) 2.352 43.709 ( -0.344 2.326 0.000) 2.352 43.709 ( 0.344 2.326 0.000) 2.352 44.237 ( -2.361 -3.209 0.000) 3.984 44.237 ( 2.361 -3.209 0.000) 3.984 44.237 ( -2.361 3.209 0.000) 3.984 44.237 ( 2.361 3.209 0.000) 3.984 45.549 ( -10.111 -4.358 0.000) 11.010 45.549 ( -10.111 4.358 0.000) 11.010 45.549 ( 10.111 -4.358 0.000) 11.010 45.549 ( 10.111 4.358 0.000) 11.010 46.434 ( -0.272 -1.254 0.000) 1.283 46.434 ( 0.272 -1.254 0.000) 1.283 46.434 ( -0.272 1.254 0.000) 1.283 46.434 ( 0.272 1.254 0.000) 1.283 ======================= Grid point 63 (21/60) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.368 ( 0.000 0.000 18.717) 18.717 0.377 ( 0.000 0.000 19.340) 19.340 0.608 ( 0.000 0.000 30.782) 30.782 1.259 ( 0.000 0.000 -10.012) 10.012 1.387 ( 0.000 0.000 -15.066) 15.066 1.573 ( 0.000 0.000 7.303) 7.303 1.690 ( 0.000 0.000 1.470) 1.470 1.798 ( 0.000 0.000 1.570) 1.570 1.848 ( 0.000 0.000 -1.271) 1.271 1.857 ( 0.000 0.000 -3.434) 3.434 1.912 ( 0.000 0.000 8.718) 8.718 1.916 ( 0.000 0.000 0.704) 0.704 1.964 ( 0.000 0.000 -1.134) 1.134 2.047 ( 0.000 0.000 3.779) 3.779 2.053 ( 0.000 0.000 2.841) 2.841 2.133 ( 0.000 0.000 -12.313) 12.313 2.152 ( 0.000 0.000 -3.525) 3.525 2.194 ( 0.000 0.000 -1.500) 1.500 2.273 ( 0.000 0.000 -2.827) 2.827 2.305 ( 0.000 0.000 1.250) 1.250 2.371 ( 0.000 0.000 -3.533) 3.533 2.436 ( 0.000 0.000 -4.725) 4.725 2.684 ( 0.000 0.000 5.088) 5.088 2.902 ( 0.000 0.000 -0.739) 0.739 3.092 ( 0.000 0.000 0.148) 0.148 3.130 ( 0.000 0.000 -1.595) 1.595 3.233 ( 0.000 0.000 3.130) 3.130 3.270 ( 0.000 0.000 0.732) 0.732 3.338 ( 0.000 0.000 -0.667) 0.667 3.355 ( 0.000 0.000 0.809) 0.809 3.382 ( 0.000 0.000 -1.274) 1.274 3.410 ( 0.000 0.000 0.702) 0.702 3.549 ( 0.000 0.000 -0.432) 0.432 3.553 ( 0.000 0.000 -0.268) 0.268 3.658 ( 0.000 0.000 6.959) 6.959 4.067 ( 0.000 0.000 -3.515) 3.515 9.025 ( 0.000 0.000 7.926) 7.926 9.247 ( 0.000 0.000 10.142) 10.142 9.665 ( 0.000 0.000 -5.455) 5.455 9.785 ( 0.000 0.000 -1.800) 1.800 10.302 ( 0.000 0.000 -6.767) 6.767 10.329 ( 0.000 0.000 -5.494) 5.494 10.558 ( 0.000 0.000 2.994) 2.994 10.729 ( 0.000 0.000 6.464) 6.464 10.788 ( 0.000 0.000 -2.488) 2.488 10.953 ( 0.000 0.000 4.492) 4.492 11.187 ( 0.000 0.000 -1.834) 1.834 11.206 ( 0.000 0.000 -4.929) 4.929 18.438 ( 0.000 0.000 2.397) 2.397 18.660 ( 0.000 0.000 -2.905) 2.905 18.764 ( 0.000 0.000 3.685) 3.685 18.874 ( 0.000 0.000 0.348) 0.348 19.083 ( 0.000 0.000 1.097) 1.097 19.167 ( 0.000 0.000 -0.347) 0.347 19.188 ( 0.000 0.000 -1.398) 1.398 19.452 ( 0.000 0.000 -6.393) 6.393 20.057 ( 0.000 0.000 8.039) 8.039 20.619 ( 0.000 0.000 1.648) 1.648 20.746 ( 0.000 0.000 -0.259) 0.259 20.777 ( 0.000 0.000 -9.491) 9.491 20.815 ( 0.000 0.000 0.719) 0.719 20.857 ( 0.000 0.000 -0.315) 0.315 20.962 ( 0.000 0.000 0.923) 0.923 21.013 ( 0.000 0.000 -0.983) 0.983 21.036 ( 0.000 0.000 1.405) 1.405 21.136 ( 0.000 0.000 -0.988) 0.988 21.428 ( 0.000 0.000 2.990) 2.990 21.545 ( 0.000 0.000 -0.670) 0.670 43.549 ( 0.000 0.000 2.489) 2.489 43.840 ( 0.000 0.000 -5.974) 5.974 44.050 ( 0.000 0.000 3.390) 3.390 44.146 ( 0.000 0.000 -0.452) 0.452 44.322 ( 0.000 0.000 2.155) 2.155 44.526 ( 0.000 0.000 -3.089) 3.089 44.554 ( 0.000 0.000 0.240) 0.240 44.577 ( 0.000 0.000 -0.359) 0.359 44.594 ( 0.000 0.000 0.148) 0.148 44.598 ( 0.000 0.000 -0.000) 0.000 44.996 ( 0.000 0.000 3.486) 3.486 45.209 ( 0.000 0.000 -1.963) 1.963 46.446 ( 0.000 0.000 1.293) 1.293 46.564 ( 0.000 0.000 -1.596) 1.596 46.614 ( 0.000 0.000 0.196) 0.196 46.631 ( 0.000 0.000 -0.122) 0.122 ======================= Grid point 64 (22/60) ======================= q-point: ( 0.17 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.450 ( 11.969 0.000 9.590) 15.336 0.546 ( 13.513 0.000 12.918) 18.694 0.909 ( 20.892 0.000 21.268) 29.813 1.252 ( 0.055 0.000 -9.806) 9.806 1.422 ( 3.236 0.000 -14.218) 14.582 1.567 ( -1.298 0.000 6.423) 6.553 1.610 ( -7.111 0.000 1.990) 7.384 1.780 ( -1.612 0.000 -0.283) 1.637 1.821 ( -4.953 0.000 -0.464) 4.975 1.828 ( -2.355 0.000 -3.881) 4.539 1.905 ( -0.282 0.000 0.357) 0.455 1.915 ( 0.595 0.000 9.693) 9.711 1.941 ( -1.372 0.000 -0.967) 1.678 1.989 ( -0.985 0.000 -1.676) 1.944 2.039 ( -0.854 0.000 4.439) 4.521 2.131 ( 0.944 0.000 -2.857) 3.009 2.222 ( 2.408 0.000 -1.483) 2.828 2.279 ( 6.802 0.000 -6.774) 9.600 2.289 ( 0.191 0.000 -1.214) 1.229 2.330 ( 3.950 0.000 -2.134) 4.489 2.370 ( -0.204 0.000 -3.402) 3.408 2.436 ( -0.764 0.000 -4.910) 4.969 2.721 ( 0.397 0.000 4.667) 4.684 2.779 ( -8.247 0.000 0.554) 8.265 3.109 ( 1.507 0.000 0.066) 1.509 3.139 ( 0.896 0.000 -1.187) 1.488 3.229 ( -0.305 0.000 2.762) 2.779 3.267 ( -0.849 0.000 3.469) 3.572 3.275 ( 0.121 0.000 1.055) 1.062 3.367 ( -1.380 0.000 -1.212) 1.837 3.396 ( 0.063 0.000 -1.600) 1.601 3.438 ( -0.070 0.000 0.403) 0.409 3.533 ( -0.965 0.000 0.386) 1.040 3.575 ( 3.452 0.000 -0.460) 3.482 3.655 ( -0.708 0.000 6.575) 6.613 4.012 ( -4.049 0.000 -2.621) 4.824 9.029 ( 0.554 0.000 8.246) 8.264 9.220 ( -2.316 0.000 9.944) 10.210 9.720 ( 4.657 0.000 -6.887) 8.314 9.827 ( 3.706 0.000 -1.957) 4.191 10.292 ( -0.830 0.000 -5.718) 5.778 10.346 ( 1.329 0.000 -4.552) 4.742 10.543 ( -1.953 0.000 2.344) 3.050 10.580 ( -5.524 0.000 3.442) 6.509 10.980 ( 2.386 0.000 3.689) 4.394 10.984 ( 10.157 0.000 1.047) 10.211 11.177 ( -0.900 0.000 -1.537) 1.781 11.227 ( 1.482 0.000 -3.940) 4.210 18.246 ( -17.932 0.000 22.272) 28.594 18.464 ( 2.463 0.000 2.239) 3.328 18.667 ( 0.567 0.000 -2.567) 2.629 18.685 ( -8.802 0.000 1.587) 8.944 18.981 ( -11.812 0.000 5.070) 12.854 19.059 ( -2.118 0.000 0.945) 2.319 19.160 ( -2.540 0.000 -1.426) 2.913 19.542 ( -8.635 0.000 -9.815) 13.073 20.000 ( 6.547 0.000 11.082) 12.872 20.590 ( -3.867 0.000 0.739) 3.937 20.659 ( 6.409 0.000 -5.329) 8.335 20.824 ( 0.836 0.000 0.733) 1.111 20.865 ( 0.614 0.000 -0.231) 0.656 20.868 ( 2.608 0.000 -5.871) 6.424 21.035 ( -0.053 0.000 1.225) 1.226 21.108 ( 13.255 0.000 3.549) 13.721 21.125 ( -1.012 0.000 -0.911) 1.362 21.464 ( 3.572 0.000 2.338) 4.269 21.512 ( 5.745 0.000 -3.967) 6.981 21.761 ( 16.692 0.000 -19.722) 25.837 43.563 ( 1.276 0.000 2.511) 2.816 43.790 ( -3.591 0.000 -1.174) 3.778 43.989 ( -0.385 0.000 4.593) 4.609 44.141 ( -1.223 0.000 0.109) 1.228 44.452 ( 7.796 0.000 -0.392) 7.805 44.557 ( 0.242 0.000 0.220) 0.327 44.578 ( 0.095 0.000 -0.355) 0.367 44.585 ( 5.958 0.000 -2.977) 6.660 44.592 ( -0.166 0.000 0.164) 0.234 44.596 ( -0.120 0.000 -0.002) 0.120 44.959 ( -2.655 0.000 3.526) 4.414 45.297 ( 1.032 0.000 -9.870) 9.924 46.458 ( 1.259 0.000 0.984) 1.597 46.563 ( -0.181 0.000 0.589) 0.616 46.579 ( -1.303 0.000 -0.151) 1.312 46.626 ( -0.374 0.000 -0.350) 0.513 ======================= Grid point 65 (23/60) ======================= q-point: ( 0.33 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.768 ( 16.493 0.000 0.186) 16.494 0.854 ( 15.253 0.000 7.505) 17.000 1.230 ( 0.279 0.000 -7.979) 7.984 1.347 ( 14.122 0.000 12.004) 18.535 1.417 ( -11.108 0.000 3.076) 11.526 1.488 ( -5.369 0.000 1.941) 5.709 1.513 ( 5.334 0.000 -12.084) 13.209 1.713 ( -1.478 0.000 -1.013) 1.792 1.749 ( -4.999 0.000 -6.814) 8.451 1.773 ( 0.136 0.000 1.967) 1.971 1.872 ( -0.807 0.000 3.039) 3.144 1.938 ( 1.546 0.000 9.213) 9.342 1.966 ( 2.217 0.000 -0.411) 2.255 1.992 ( 0.460 0.000 -1.375) 1.450 2.012 ( -1.620 0.000 5.933) 6.150 2.172 ( 1.627 0.000 -2.221) 2.753 2.279 ( 2.784 0.000 -1.826) 3.329 2.289 ( -0.408 0.000 -0.553) 0.687 2.346 ( 0.365 0.000 0.245) 0.440 2.359 ( -0.914 0.000 -3.024) 3.159 2.374 ( -2.876 0.000 -0.073) 2.877 2.438 ( -5.606 0.000 -1.382) 5.774 2.565 ( 2.457 0.000 -6.975) 7.395 2.781 ( -0.235 0.000 -1.609) 1.627 3.141 ( 1.337 0.000 0.134) 1.343 3.165 ( 1.074 0.000 0.178) 1.088 3.228 ( 0.746 0.000 1.189) 1.403 3.275 ( 0.614 0.000 2.451) 2.527 3.281 ( 0.537 0.000 1.702) 1.785 3.327 ( -2.476 0.000 -1.017) 2.677 3.381 ( -0.566 0.000 1.071) 1.211 3.413 ( -1.512 0.000 2.352) 2.796 3.526 ( 0.341 0.000 1.078) 1.131 3.615 ( -2.690 0.000 5.154) 5.813 3.680 ( 5.578 0.000 -1.939) 5.906 3.914 ( -5.271 0.000 -3.219) 6.177 9.053 ( 1.782 0.000 8.880) 9.057 9.162 ( -3.047 0.000 9.708) 10.175 9.826 ( 5.035 0.000 -8.796) 10.135 9.906 ( 2.805 0.000 -4.805) 5.564 10.285 ( 0.766 0.000 -2.549) 2.661 10.362 ( -0.313 0.000 -2.375) 2.395 10.485 ( -1.682 0.000 2.445) 2.968 10.521 ( -2.052 0.000 1.960) 2.838 11.041 ( 3.268 0.000 1.957) 3.809 11.150 ( -1.727 0.000 -0.761) 1.887 11.162 ( 6.565 0.000 0.971) 6.636 11.256 ( 0.975 0.000 -1.403) 1.708 18.149 ( 3.837 0.000 10.432) 11.115 18.498 ( -9.046 0.000 1.284) 9.137 18.535 ( 4.147 0.000 1.713) 4.487 18.670 ( -0.793 0.000 -1.304) 1.527 18.814 ( -3.108 0.000 3.417) 4.619 19.016 ( -1.306 0.000 0.194) 1.320 19.092 ( -3.670 0.000 -1.413) 3.932 19.199 ( -18.080 0.000 -3.917) 18.499 20.236 ( 10.861 0.000 4.224) 11.654 20.499 ( -4.076 0.000 -0.121) 4.078 20.809 ( 5.898 0.000 -4.084) 7.174 20.846 ( 1.213 0.000 0.724) 1.413 20.876 ( 0.213 0.000 0.108) 0.239 20.904 ( 0.776 0.000 -4.513) 4.580 21.039 ( 0.592 0.000 0.631) 0.866 21.096 ( -1.651 0.000 -0.655) 1.776 21.367 ( 10.330 0.000 3.651) 10.956 21.527 ( 1.722 0.000 2.365) 2.925 21.637 ( 7.548 0.000 -2.210) 7.865 21.894 ( -0.974 0.000 -9.966) 10.013 43.600 ( 2.262 0.000 2.487) 3.362 43.718 ( -3.271 0.000 1.310) 3.523 44.014 ( 1.990 0.000 1.442) 2.457 44.105 ( -2.094 0.000 0.010) 2.094 44.564 ( 0.412 0.000 0.160) 0.442 44.579 ( -0.091 0.000 -0.266) 0.281 44.588 ( -0.105 0.000 0.153) 0.185 44.593 ( -0.165 0.000 -0.020) 0.167 44.606 ( 7.220 0.000 0.995) 7.289 44.773 ( 11.208 0.000 -3.161) 11.645 44.882 ( -4.804 0.000 2.659) 5.490 45.219 ( -7.437 0.000 -6.987) 10.204 46.490 ( 1.581 0.000 0.286) 1.607 46.544 ( -1.117 0.000 0.855) 1.406 46.585 ( 1.013 0.000 -1.024) 1.441 46.618 ( -0.441 0.000 -0.621) 0.762 ======================= Grid point 66 (24/60) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.083 ( -12.905 0.000 -3.151) 13.284 1.083 ( 12.905 0.000 -3.151) 13.284 1.157 ( -13.789 0.000 4.731) 14.578 1.157 ( 13.789 0.000 4.731) 14.578 1.451 ( -1.154 0.000 -0.679) 1.339 1.451 ( 1.154 0.000 -0.679) 1.339 1.633 ( -5.939 0.000 -9.469) 11.178 1.633 ( 5.939 0.000 -9.469) 11.178 1.765 ( -2.141 0.000 3.026) 3.707 1.765 ( 2.141 0.000 3.026) 3.707 1.974 ( -4.928 0.000 -0.219) 4.933 1.974 ( 4.928 0.000 -0.219) 4.933 1.975 ( -1.880 0.000 7.685) 7.911 1.975 ( 1.880 0.000 7.685) 7.911 2.040 ( -10.400 0.000 5.755) 11.886 2.040 ( 10.400 0.000 5.755) 11.886 2.275 ( -1.086 0.000 -1.091) 1.539 2.275 ( 1.086 0.000 -1.091) 1.539 2.329 ( -1.963 0.000 -2.448) 3.138 2.329 ( 1.963 0.000 -2.448) 3.138 2.379 ( -1.041 0.000 -0.325) 1.091 2.379 ( 1.041 0.000 -0.325) 1.091 2.708 ( -6.493 0.000 -8.105) 10.385 2.708 ( 6.493 0.000 -8.105) 10.385 3.164 ( -0.847 0.000 0.827) 1.184 3.164 ( 0.847 0.000 0.827) 1.184 3.270 ( -2.783 0.000 -0.569) 2.840 3.270 ( 2.783 0.000 -0.569) 2.840 3.285 ( -0.407 0.000 2.460) 2.493 3.285 ( 0.407 0.000 2.460) 2.493 3.387 ( -0.986 0.000 2.927) 3.088 3.387 ( 0.986 0.000 2.927) 3.088 3.555 ( -2.481 0.000 3.149) 4.009 3.555 ( 2.481 0.000 3.149) 4.009 3.799 ( -5.729 0.000 -3.153) 6.540 3.799 ( 5.729 0.000 -3.153) 6.540 9.101 ( -2.766 0.000 9.408) 9.806 9.101 ( 2.766 0.000 9.408) 9.806 9.909 ( -2.457 0.000 -8.448) 8.798 9.909 ( 2.457 0.000 -8.448) 8.798 10.327 ( -2.618 0.000 -0.692) 2.708 10.327 ( 2.618 0.000 -0.692) 2.708 10.484 ( -1.234 0.000 1.882) 2.251 10.484 ( 1.235 0.000 1.882) 2.251 11.105 ( -2.679 0.000 0.369) 2.704 11.105 ( 2.679 0.000 0.369) 2.704 11.250 ( -1.979 0.000 0.282) 1.999 11.250 ( 1.979 0.000 0.282) 1.999 18.301 ( -9.436 0.000 5.131) 10.740 18.301 ( 9.436 0.000 5.131) 10.740 18.622 ( -3.721 0.000 0.569) 3.765 18.622 ( 3.721 0.000 0.569) 3.765 18.892 ( -10.283 0.000 -1.234) 10.357 18.892 ( 10.283 0.000 -1.234) 10.357 19.026 ( -2.227 0.000 -0.975) 2.431 19.026 ( 2.227 0.000 -0.975) 2.431 20.404 ( -5.711 0.000 1.540) 5.915 20.404 ( 5.711 0.000 1.540) 5.915 20.869 ( -0.819 0.000 0.545) 0.984 20.869 ( 0.819 0.000 0.545) 0.984 20.892 ( -2.180 0.000 -3.739) 4.328 20.892 ( 2.180 0.000 -3.739) 4.328 21.062 ( -1.527 0.000 -0.143) 1.534 21.062 ( 1.527 0.000 -0.143) 1.534 21.513 ( -3.645 0.000 2.842) 4.622 21.513 ( 3.645 0.000 2.842) 4.622 21.799 ( -7.139 0.000 -4.532) 8.456 21.799 ( 7.139 0.000 -4.532) 8.456 43.654 ( -2.898 0.000 2.208) 3.643 43.654 ( 2.898 0.000 2.208) 3.643 44.059 ( -2.286 0.000 0.196) 2.294 44.059 ( 2.286 0.000 0.196) 2.294 44.573 ( -0.434 0.000 0.032) 0.435 44.573 ( 0.434 0.000 0.032) 0.435 44.590 ( -0.166 0.000 -0.019) 0.168 44.590 ( 0.166 0.000 -0.019) 0.168 44.754 ( -6.813 0.000 1.934) 7.082 44.754 ( 6.813 0.000 1.934) 7.082 45.019 ( -11.280 0.000 -4.464) 12.131 45.019 ( 11.280 0.000 -4.464) 12.131 46.520 ( -1.278 0.000 0.147) 1.286 46.520 ( 1.278 0.000 0.147) 1.286 46.605 ( -0.828 0.000 -0.706) 1.088 46.605 ( 0.828 0.000 -0.706) 1.088 ======================= Grid point 70 (25/60) ======================= q-point: ( 0.00 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.545 ( 0.000 13.829 12.189) 18.434 0.553 ( 0.000 14.240 12.121) 18.700 0.925 ( 0.000 23.919 19.534) 30.882 1.296 ( 0.000 3.605 -8.905) 9.607 1.416 ( 0.000 2.358 -13.907) 14.105 1.595 ( 0.000 2.014 6.848) 7.138 1.743 ( 0.000 3.447 0.266) 3.457 1.775 ( 0.000 -3.376 0.719) 3.452 1.805 ( 0.000 1.416 2.321) 2.719 1.839 ( 0.000 -3.037 1.056) 3.215 1.899 ( 0.000 -0.218 0.686) 0.720 1.992 ( 0.000 2.141 5.271) 5.689 2.005 ( 0.000 4.285 -1.569) 4.563 2.045 ( 0.000 -0.549 1.360) 1.467 2.072 ( 0.000 2.608 1.852) 3.198 2.088 ( 0.000 -3.888 -2.756) 4.766 2.180 ( 0.000 -2.568 0.818) 2.695 2.182 ( 0.000 4.368 -11.494) 12.296 2.280 ( 0.000 -2.208 0.748) 2.331 2.304 ( 0.000 2.860 -2.784) 3.992 2.365 ( 0.000 -0.788 -2.857) 2.963 2.409 ( 0.000 -1.887 -4.577) 4.951 2.678 ( 0.000 -0.478 2.478) 2.523 2.877 ( 0.000 -1.867 -1.645) 2.488 3.135 ( 0.000 3.657 1.443) 3.932 3.197 ( 0.000 -1.056 2.308) 2.539 3.229 ( 0.000 3.730 -0.098) 3.732 3.273 ( 0.000 0.003 0.861) 0.861 3.319 ( 0.000 -2.110 0.183) 2.118 3.341 ( 0.000 -2.716 -1.696) 3.202 3.410 ( 0.000 -0.848 1.053) 1.352 3.448 ( 0.000 5.139 -5.167) 7.288 3.543 ( 0.000 -0.917 -0.128) 0.926 3.545 ( 0.000 -0.245 -0.241) 0.343 3.627 ( 0.000 -2.546 6.081) 6.592 3.949 ( 0.000 -7.405 0.505) 7.422 9.158 ( 0.000 11.616 6.542) 13.331 9.365 ( 0.000 9.497 9.708) 13.581 9.745 ( 0.000 5.263 -7.345) 9.036 9.871 ( 0.000 9.076 1.086) 9.141 10.278 ( 0.000 -2.258 -5.617) 6.054 10.368 ( 0.000 3.028 -4.250) 5.218 10.592 ( 0.000 1.392 1.276) 1.888 10.713 ( 0.000 2.528 5.996) 6.507 10.834 ( 0.000 3.975 -3.146) 5.070 11.034 ( 0.000 5.878 4.992) 7.712 11.096 ( 0.000 -3.637 -3.174) 4.827 11.333 ( 0.000 6.808 -3.386) 7.603 18.086 ( 0.000 -10.991 15.188) 18.748 18.609 ( 0.000 -4.394 -4.538) 6.317 18.808 ( 0.000 0.565 6.073) 6.099 18.901 ( 0.000 2.355 0.486) 2.404 19.170 ( 0.000 8.356 0.849) 8.399 19.264 ( 0.000 5.172 1.139) 5.296 19.300 ( 0.000 10.054 -2.132) 10.277 19.538 ( 0.000 6.860 -4.711) 8.322 19.990 ( 0.000 -6.012 7.340) 9.488 20.439 ( 0.000 -13.724 4.170) 14.344 20.561 ( 0.000 -11.679 -4.717) 12.595 20.682 ( 0.000 -3.956 2.729) 4.806 20.840 ( 0.000 6.042 -3.443) 6.954 20.841 ( 0.000 -0.126 -2.582) 2.585 21.070 ( 0.000 8.473 -0.862) 8.517 21.142 ( 0.000 4.964 -4.743) 6.865 21.203 ( 0.000 8.226 0.727) 8.258 21.375 ( 0.000 5.325 -8.380) 9.929 21.410 ( 0.000 -0.583 3.035) 3.091 21.557 ( 0.000 2.326 -3.507) 4.208 43.552 ( 0.000 0.480 2.065) 2.120 43.816 ( 0.000 -2.058 -5.388) 5.768 43.985 ( 0.000 -14.123 12.968) 19.174 44.030 ( 0.000 -1.792 3.083) 3.566 44.132 ( 0.000 -1.338 -0.414) 1.401 44.320 ( 0.000 -6.338 3.042) 7.030 44.338 ( 0.000 -13.170 -2.266) 13.364 44.465 ( 0.000 -4.549 -0.823) 4.623 44.736 ( 0.000 9.112 -0.216) 9.115 44.746 ( 0.000 10.284 -0.529) 10.298 45.244 ( 0.000 16.520 3.461) 16.879 45.752 ( 0.000 17.988 -17.962) 25.420 46.441 ( 0.000 -0.409 1.166) 1.236 46.546 ( 0.000 -1.612 -1.376) 2.119 46.551 ( 0.000 -4.044 1.797) 4.426 46.593 ( 0.000 -3.355 -0.236) 3.363 ======================= Grid point 71 (26/60) ======================= q-point: ( 0.17 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.587 ( 6.764 11.742 8.994) 16.264 0.681 ( 10.849 11.336 9.525) 18.356 1.141 ( 16.261 18.629 14.277) 28.554 1.292 ( 0.292 3.931 -7.912) 8.839 1.453 ( 3.425 2.500 -13.074) 13.745 1.588 ( -1.461 1.835 6.167) 6.598 1.651 ( -7.051 3.124 1.668) 7.891 1.766 ( -1.407 -2.024 0.309) 2.485 1.785 ( -1.475 -0.453 -0.543) 1.636 1.849 ( -1.220 -0.587 -0.837) 1.592 1.888 ( -3.334 0.141 5.098) 6.093 1.920 ( -2.304 -2.042 -0.571) 3.131 1.952 ( -0.394 3.688 1.741) 4.098 2.033 ( -1.305 1.168 0.314) 1.779 2.068 ( -0.611 3.036 1.432) 3.412 2.121 ( 2.403 -0.770 -0.717) 2.623 2.210 ( 3.106 -1.301 -1.693) 3.769 2.276 ( -0.240 -1.067 -0.375) 1.156 2.284 ( 3.237 0.603 -3.038) 4.480 2.315 ( 2.894 -0.549 -4.213) 5.141 2.377 ( 0.699 -0.060 -2.254) 2.360 2.428 ( 2.443 0.642 -7.228) 7.657 2.714 ( 1.244 -0.588 2.904) 3.214 2.771 ( -7.813 -0.642 0.371) 7.848 3.136 ( 0.155 1.873 1.383) 2.333 3.213 ( -0.567 3.946 -1.126) 4.143 3.217 ( 1.436 -0.184 1.568) 2.134 3.270 ( -0.327 -0.469 0.767) 0.957 3.295 ( -1.385 0.007 1.603) 2.118 3.341 ( -0.535 -1.379 -1.273) 1.951 3.390 ( -1.041 -0.801 -0.547) 1.423 3.447 ( -1.162 1.134 -0.546) 1.713 3.526 ( -0.695 -0.602 0.430) 1.015 3.571 ( 2.876 -0.417 -0.348) 2.927 3.629 ( -0.401 -2.061 5.408) 5.801 3.931 ( -2.180 -6.200 -1.581) 6.759 9.164 ( 0.644 11.795 6.952) 13.707 9.336 ( -2.333 9.823 9.595) 13.928 9.795 ( 4.316 5.291 -7.738) 10.320 9.924 ( 4.466 9.635 -0.264) 10.623 10.277 ( 0.405 -1.244 -4.051) 4.257 10.390 ( 1.919 3.500 -3.357) 5.215 10.573 ( -2.023 2.366 1.258) 3.357 10.640 ( -4.220 6.122 1.963) 7.691 10.923 ( 5.995 -1.174 0.965) 6.185 11.066 ( 2.607 2.746 1.938) 4.254 11.110 ( 1.342 -1.983 -0.853) 2.542 11.325 ( -0.942 5.836 -2.906) 6.588 18.080 ( 0.469 -5.335 13.648) 14.661 18.602 ( -3.451 -1.565 -2.767) 4.692 18.681 ( -5.541 4.915 2.779) 7.911 18.746 ( -6.482 5.175 1.636) 8.454 19.012 ( -12.519 3.501 4.287) 13.688 19.158 ( -3.624 8.376 0.745) 9.157 19.258 ( -4.551 7.834 -0.771) 9.093 19.575 ( -9.709 2.682 -9.850) 14.089 20.031 ( 8.660 2.948 10.308) 13.781 20.397 ( 3.216 -14.408 3.733) 15.228 20.595 ( 3.502 -9.730 -5.108) 11.534 20.703 ( -2.256 2.608 -3.929) 5.228 20.919 ( 9.051 -4.076 0.721) 9.953 20.962 ( 3.866 5.136 0.019) 6.429 21.071 ( 0.023 7.696 -0.536) 7.715 21.158 ( -0.058 3.734 -2.102) 4.286 21.244 ( 4.653 6.741 1.352) 8.302 21.452 ( 4.450 -0.697 1.627) 4.789 21.472 ( 3.584 -3.325 -2.438) 5.463 21.715 ( 11.188 -2.845 -11.840) 16.536 43.564 ( 1.141 0.296 2.185) 2.483 43.770 ( -3.212 -1.663 -1.007) 3.755 43.937 ( -0.112 -4.688 4.470) 6.478 44.071 ( -1.367 -6.634 1.201) 6.879 44.247 ( 8.221 -8.973 0.123) 12.170 44.348 ( 2.454 -9.730 0.206) 10.037 44.384 ( 3.728 -8.750 0.398) 9.520 44.480 ( 1.190 -4.658 -0.570) 4.841 44.747 ( 1.728 9.862 0.395) 10.020 44.806 ( 5.453 11.069 -1.131) 12.391 45.196 ( -4.283 15.815 3.405) 16.735 45.650 ( -8.373 16.955 -12.049) 22.422 46.452 ( 1.052 -0.567 0.878) 1.483 46.537 ( -0.699 -2.647 1.588) 3.165 46.552 ( 0.338 -1.786 -1.410) 2.300 46.591 ( -0.106 -3.093 -0.404) 3.121 ======================= Grid point 72 (27/60) ======================= q-point: ( 0.33 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.814 ( 13.549 5.319 2.782) 14.819 0.946 ( 13.740 7.673 5.997) 16.841 1.262 ( -2.776 2.455 -7.578) 8.435 1.460 ( -8.448 3.704 3.837) 9.990 1.480 ( 7.126 9.282 5.818) 13.068 1.520 ( -2.822 4.468 0.547) 5.313 1.557 ( 5.134 3.749 -8.329) 10.478 1.722 ( -1.028 0.300 -0.167) 1.084 1.763 ( 1.112 1.866 -1.927) 2.904 1.800 ( -2.328 1.564 -0.938) 2.957 1.866 ( 0.203 -0.785 2.690) 2.810 1.894 ( 1.628 -2.051 4.666) 5.351 1.958 ( -0.617 0.107 0.919) 1.112 2.030 ( 1.058 2.548 2.614) 3.800 2.057 ( -0.321 2.556 1.487) 2.975 2.172 ( 2.085 -0.164 -0.359) 2.122 2.257 ( 0.494 -1.665 -1.410) 2.237 2.276 ( 1.008 -0.877 -1.721) 2.178 2.308 ( -0.083 -1.181 0.688) 1.370 2.356 ( 0.643 -2.118 -1.865) 2.894 2.386 ( 0.123 0.496 -1.932) 1.998 2.470 ( -10.324 3.538 1.851) 11.069 2.576 ( 4.163 1.509 -7.660) 8.848 2.776 ( 0.303 -0.527 -1.439) 1.562 3.150 ( 1.191 -0.066 0.743) 1.405 3.207 ( -0.407 2.577 -0.984) 2.788 3.241 ( 0.420 0.949 0.871) 1.355 3.258 ( 0.084 -1.107 0.468) 1.205 3.293 ( 0.740 1.175 2.116) 2.531 3.324 ( -1.033 -0.078 -0.038) 1.037 3.368 ( -0.564 -1.453 0.971) 1.836 3.410 ( -2.041 -0.105 2.261) 3.047 3.522 ( 0.376 -0.338 1.003) 1.123 3.600 ( -2.326 -1.426 4.473) 5.239 3.654 ( 4.625 -2.160 -1.846) 5.428 3.858 ( -4.588 -4.833 -2.841) 7.244 9.188 ( 1.727 12.017 7.792) 14.426 9.283 ( -2.566 10.687 9.155) 14.304 9.900 ( 5.246 5.868 -8.378) 11.495 10.006 ( 2.138 8.807 -4.977) 10.339 10.318 ( 3.860 2.805 -0.761) 4.832 10.428 ( 1.218 5.091 -1.751) 5.520 10.519 ( -2.474 3.177 1.494) 4.295 10.560 ( -3.886 4.741 0.943) 6.202 11.049 ( 5.647 -0.045 1.375) 5.812 11.113 ( 1.625 -2.668 -0.810) 3.227 11.152 ( 2.477 -0.812 1.747) 3.138 11.289 ( -2.608 2.755 -1.670) 4.144 18.146 ( 6.054 0.339 8.574) 10.501 18.484 ( -6.797 0.393 1.726) 7.024 18.632 ( -0.977 6.148 0.824) 6.279 18.722 ( 3.090 3.278 -1.999) 4.929 18.804 ( -6.203 0.303 3.507) 7.133 19.082 ( -3.722 4.881 -0.631) 6.170 19.131 ( -7.260 2.757 -0.225) 7.769 19.271 ( -13.845 7.137 -4.797) 16.298 20.260 ( 9.754 2.260 5.060) 11.219 20.438 ( -0.022 -6.692 2.117) 7.018 20.673 ( 3.293 -7.577 -3.306) 8.899 20.707 ( 1.333 -2.094 -3.876) 4.602 20.999 ( 2.200 4.610 0.294) 5.116 21.053 ( 1.932 4.514 -0.517) 4.937 21.069 ( 0.549 4.414 0.584) 4.486 21.142 ( -1.318 4.430 -0.992) 4.728 21.388 ( 7.624 1.597 2.266) 8.112 21.516 ( 1.464 -1.364 1.476) 2.486 21.592 ( 7.805 -3.319 -1.647) 8.640 21.831 ( -0.001 -4.879 -7.917) 9.300 43.598 ( 2.101 -0.021 2.188) 3.033 43.706 ( -2.946 -0.967 1.069) 3.280 43.955 ( 1.442 -4.782 1.328) 5.168 44.031 ( -2.102 -6.283 0.406) 6.638 44.368 ( 3.598 -10.222 -0.874) 10.872 44.397 ( 1.749 -9.813 -0.842) 10.004 44.460 ( 3.004 -6.261 0.744) 6.985 44.502 ( 0.656 -4.547 -0.072) 4.595 44.813 ( 4.688 11.013 1.363) 12.047 44.970 ( 9.705 11.701 -2.456) 15.399 45.084 ( -5.950 14.141 3.140) 15.659 45.448 ( -10.783 14.312 -6.593) 19.094 46.478 ( 1.247 -1.107 0.172) 1.676 46.521 ( -0.840 -2.073 0.350) 2.264 46.567 ( 0.996 -1.565 -0.691) 1.979 46.590 ( -0.030 -2.415 -0.517) 2.470 ======================= Grid point 73 (28/60) ======================= q-point: (-0.50 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.091 ( -11.845 1.796 -1.179) 12.038 1.091 ( 11.845 1.796 -1.179) 12.038 1.229 ( -12.358 5.526 4.114) 14.149 1.229 ( 12.358 5.526 4.114) 14.149 1.500 ( -2.334 4.346 -2.247) 5.421 1.500 ( 2.334 4.346 -2.247) 5.421 1.669 ( -4.889 2.299 -8.227) 9.842 1.669 ( 4.889 2.299 -8.227) 9.842 1.784 ( -1.118 1.295 3.077) 3.521 1.784 ( 1.118 1.295 3.077) 3.521 1.924 ( -1.772 -1.802 2.222) 3.365 1.924 ( 1.772 -1.802 2.222) 3.365 2.038 ( -3.170 3.441 2.524) 5.316 2.038 ( 3.170 3.441 2.524) 5.316 2.093 ( -11.165 4.438 4.981) 13.007 2.093 ( 11.165 4.438 4.981) 13.007 2.252 ( -1.122 -0.983 0.234) 1.510 2.252 ( 1.122 -0.983 0.234) 1.510 2.311 ( -1.722 -1.566 0.253) 2.341 2.311 ( 1.722 -1.566 0.253) 2.341 2.378 ( -0.833 -0.429 -1.883) 2.103 2.378 ( 0.833 -0.429 -1.883) 2.103 2.716 ( -5.807 0.890 -7.141) 9.247 2.716 ( 5.807 0.890 -7.141) 9.247 3.181 ( -1.676 -0.068 0.224) 1.692 3.181 ( 1.676 -0.068 0.224) 1.692 3.257 ( -0.772 1.076 0.163) 1.334 3.257 ( 0.772 1.076 0.163) 1.334 3.307 ( -0.570 0.677 1.688) 1.906 3.307 ( 0.570 0.677 1.688) 1.906 3.374 ( -1.110 -1.148 2.594) 3.046 3.374 ( 1.110 -1.148 2.594) 3.046 3.548 ( -2.157 -0.586 2.727) 3.526 3.548 ( 2.157 -0.586 2.727) 3.526 3.755 ( -5.051 -3.804 -2.875) 6.946 3.755 ( 5.051 -3.804 -2.875) 6.946 9.232 ( -2.367 11.663 8.580) 14.671 9.232 ( 2.367 11.663 8.580) 14.671 9.992 ( -3.111 6.976 -8.189) 11.198 9.992 ( 3.111 6.976 -8.189) 11.198 10.413 ( -3.649 7.683 -0.413) 8.515 10.413 ( 3.649 7.683 -0.413) 8.515 10.496 ( -0.919 1.281 1.656) 2.286 10.496 ( 0.919 1.281 1.656) 2.286 11.123 ( -1.163 1.166 0.703) 1.790 11.123 ( 1.163 1.166 0.703) 1.790 11.218 ( -3.909 -2.534 -0.160) 4.661 11.218 ( 3.909 -2.534 -0.160) 4.661 18.311 ( -9.086 1.114 4.933) 10.398 18.311 ( 9.086 1.114 4.933) 10.398 18.671 ( -3.766 3.840 0.991) 5.469 18.671 ( 3.766 3.840 0.991) 5.469 18.896 ( -10.222 0.566 -2.389) 10.512 18.896 ( 10.222 0.566 -2.389) 10.512 19.102 ( -3.431 6.319 -1.086) 7.272 19.102 ( 3.431 6.319 -1.086) 7.272 20.399 ( -3.921 -0.642 2.746) 4.830 20.399 ( 3.921 -0.642 2.746) 4.830 20.717 ( -0.779 -5.444 -2.950) 6.241 20.717 ( 0.779 -5.444 -2.950) 6.241 21.039 ( -1.570 5.558 0.035) 5.776 21.039 ( 1.570 5.558 0.035) 5.776 21.108 ( -1.868 4.115 -0.276) 4.527 21.108 ( 1.868 4.115 -0.276) 4.527 21.504 ( -3.066 -0.861 2.048) 3.786 21.504 ( 3.066 -0.861 2.048) 3.786 21.752 ( -6.697 -3.744 -3.971) 8.639 21.752 ( 6.697 -3.744 -3.971) 8.639 43.648 ( -2.661 -0.415 1.898) 3.295 43.648 ( 2.661 -0.415 1.898) 3.295 43.990 ( -1.850 -5.641 0.386) 5.949 43.990 ( 1.850 -5.641 0.386) 5.949 44.410 ( -0.606 -9.736 -0.941) 9.800 44.410 ( 0.606 -9.736 -0.941) 9.800 44.500 ( -0.900 -4.738 0.340) 4.834 44.500 ( 0.900 -4.738 0.340) 4.834 44.935 ( -6.746 11.844 2.037) 13.781 44.935 ( 6.746 11.844 2.037) 13.781 45.211 ( -11.724 12.871 -3.679) 17.795 45.211 ( 11.724 12.871 -3.679) 17.795 46.501 ( -1.017 -1.644 -0.095) 1.935 46.501 ( 1.017 -1.644 -0.095) 1.935 46.585 ( -0.573 -1.799 -0.481) 1.948 46.585 ( 0.573 -1.799 -0.481) 1.948 ======================= Grid point 77 (29/60) ======================= q-point: ( 0.00 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.870 ( 0.000 15.859 6.882) 17.288 0.892 ( 0.000 16.660 6.231) 17.787 1.392 ( 0.000 8.519 -6.684) 10.828 1.479 ( 0.000 23.073 10.472) 25.338 1.479 ( 0.000 3.721 -10.292) 10.944 1.650 ( 0.000 2.787 5.317) 6.003 1.711 ( 0.000 -2.794 0.888) 2.932 1.759 ( 0.000 -1.354 -0.033) 1.354 1.779 ( 0.000 -2.242 1.274) 2.578 1.885 ( 0.000 -0.996 1.062) 1.456 1.885 ( 0.000 3.824 1.126) 3.986 1.991 ( 0.000 -4.145 -2.660) 4.925 1.996 ( 0.000 -1.093 3.107) 3.293 2.035 ( 0.000 -1.574 1.374) 2.090 2.052 ( 0.000 0.076 -1.099) 1.102 2.115 ( 0.000 -2.453 2.862) 3.770 2.144 ( 0.000 2.454 1.981) 3.153 2.230 ( 0.000 -1.789 -0.830) 1.972 2.271 ( 0.000 1.226 -4.737) 4.893 2.326 ( 0.000 0.514 -2.506) 2.558 2.338 ( 0.000 -1.329 -1.101) 1.725 2.473 ( 0.000 8.075 -9.062) 12.137 2.663 ( 0.000 -0.837 -0.873) 1.209 2.804 ( 0.000 -5.155 -0.534) 5.183 3.189 ( 0.000 0.601 0.149) 0.619 3.218 ( 0.000 2.384 2.782) 3.663 3.244 ( 0.000 -2.796 0.856) 2.924 3.266 ( 0.000 -0.118 0.136) 0.180 3.300 ( 0.000 2.389 1.033) 2.603 3.300 ( 0.000 -1.539 -0.803) 1.735 3.363 ( 0.000 -3.118 1.719) 3.561 3.517 ( 0.000 0.139 -0.805) 0.817 3.521 ( 0.000 0.571 -2.601) 2.663 3.535 ( 0.000 -1.121 0.152) 1.131 3.578 ( 0.000 -1.223 3.787) 3.979 3.794 ( 0.000 -7.513 -0.474) 7.528 9.441 ( 0.000 12.801 2.152) 12.980 9.610 ( 0.000 13.012 9.817) 16.300 9.820 ( 0.000 1.637 -6.049) 6.267 10.140 ( 0.000 11.887 3.643) 12.433 10.224 ( 0.000 -0.162 -5.239) 5.242 10.452 ( 0.000 4.834 -2.834) 5.604 10.593 ( 0.000 1.051 4.442) 4.565 10.886 ( 0.000 11.071 -1.297) 11.147 10.933 ( 0.000 4.673 -3.820) 6.036 11.039 ( 0.000 -1.827 -2.475) 3.077 11.160 ( 0.000 5.607 6.020) 8.227 11.466 ( 0.000 5.132 -3.006) 5.948 18.009 ( 0.000 1.214 7.627) 7.723 18.492 ( 0.000 -6.347 -5.451) 8.367 18.816 ( 0.000 0.719 5.923) 5.966 18.965 ( 0.000 3.337 0.168) 3.341 19.335 ( 0.000 6.475 1.566) 6.662 19.462 ( 0.000 13.730 0.372) 13.735 19.544 ( 0.000 7.848 -1.056) 7.918 19.663 ( 0.000 5.594 -7.371) 9.253 19.830 ( 0.000 -8.397 5.861) 10.240 20.190 ( 0.000 -8.080 5.043) 9.524 20.336 ( 0.000 -7.370 1.548) 7.531 20.622 ( 0.000 -2.398 2.533) 3.488 20.860 ( 0.000 1.638 -4.287) 4.589 20.982 ( 0.000 6.467 -5.678) 8.606 21.153 ( 0.000 -1.615 3.460) 3.818 21.274 ( 0.000 6.867 -2.464) 7.295 21.338 ( 0.000 6.195 -2.718) 6.765 21.338 ( 0.000 -5.083 -3.143) 5.977 21.468 ( 0.000 5.165 2.410) 5.700 21.603 ( 0.000 0.742 -2.744) 2.843 43.574 ( 0.000 1.633 1.038) 1.935 43.766 ( 0.000 -2.403 -4.020) 4.684 43.806 ( 0.000 -4.898 5.539) 7.394 43.966 ( 0.000 -5.077 1.522) 5.300 44.100 ( 0.000 -1.532 -0.242) 1.551 44.106 ( 0.000 -6.925 -0.904) 6.984 44.229 ( 0.000 -2.552 2.326) 3.453 44.384 ( 0.000 -3.524 -1.427) 3.802 44.934 ( 0.000 9.060 0.119) 9.061 44.958 ( 0.000 9.096 -0.478) 9.109 45.580 ( 0.000 14.371 3.140) 14.710 45.966 ( 0.000 5.153 -7.825) 9.370 46.428 ( 0.000 -0.802 0.834) 1.157 46.473 ( 0.000 -3.300 0.602) 3.354 46.499 ( 0.000 -3.139 -0.858) 3.254 46.507 ( 0.000 -3.835 -0.373) 3.853 ======================= Grid point 78 (30/60) ======================= q-point: ( 0.17 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.883 ( 2.363 15.104 6.163) 16.483 0.968 ( 6.870 14.751 5.437) 17.156 1.382 ( -1.339 5.725 -7.356) 9.418 1.509 ( 2.934 3.600 -8.871) 10.014 1.609 ( 9.981 20.023 8.769) 24.030 1.630 ( -1.787 2.056 4.670) 5.406 1.700 ( -2.512 0.658 0.449) 2.635 1.732 ( -0.538 0.064 1.006) 1.143 1.777 ( -0.173 -0.572 0.301) 0.669 1.829 ( -2.228 -2.016 -0.369) 3.028 1.876 ( -3.030 -0.683 -0.625) 3.168 1.913 ( -3.833 1.694 3.847) 5.689 2.019 ( 3.030 0.244 1.227) 3.278 2.037 ( -3.005 1.201 1.133) 3.429 2.074 ( 0.879 -1.633 -0.047) 1.855 2.107 ( 1.644 -2.112 0.728) 2.773 2.180 ( 2.493 -1.524 0.385) 2.948 2.233 ( 0.336 -1.914 -0.814) 2.107 2.282 ( 0.471 -1.725 -2.605) 3.160 2.341 ( 0.423 2.537 -1.642) 3.051 2.371 ( 2.104 0.188 -1.623) 2.663 2.516 ( 4.430 7.211 -9.728) 12.894 2.694 ( 2.543 -1.324 -0.192) 2.874 2.745 ( -5.298 -2.103 0.201) 5.703 3.173 ( -1.151 1.401 2.355) 2.972 3.216 ( -0.825 -1.748 -0.047) 1.933 3.238 ( -0.034 -1.061 1.295) 1.675 3.254 ( -0.950 0.190 0.625) 1.153 3.295 ( 0.773 1.586 0.639) 1.876 3.319 ( 0.697 -1.249 0.026) 1.430 3.349 ( -1.213 -2.512 1.037) 2.976 3.471 ( -2.859 0.297 -1.274) 3.144 3.515 ( -0.161 -0.278 0.057) 0.326 3.557 ( 0.868 -0.748 0.077) 1.148 3.588 ( 0.549 -1.484 2.393) 2.869 3.787 ( -1.180 -7.163 -1.236) 7.364 9.458 ( 1.671 13.886 2.863) 14.276 9.593 ( -1.143 13.687 8.734) 16.277 9.885 ( 5.535 2.657 -5.688) 8.370 10.201 ( 2.527 13.989 -2.063) 14.364 10.246 ( 4.765 -1.003 0.079) 4.870 10.480 ( 2.386 5.009 -1.828) 5.842 10.611 ( 1.211 1.470 2.981) 3.538 10.837 ( -3.594 11.137 -2.554) 11.978 10.947 ( 0.987 3.315 -1.008) 3.603 11.034 ( -0.045 -2.314 -2.326) 3.281 11.166 ( 0.253 3.531 5.033) 6.153 11.438 ( -2.772 4.272 -2.673) 5.751 18.054 ( 4.253 1.918 6.953) 8.373 18.526 ( 2.746 -4.926 -5.756) 8.058 18.728 ( -6.416 1.355 5.737) 8.713 18.869 ( -6.838 4.883 0.081) 8.403 19.127 ( -13.045 6.901 2.480) 14.965 19.357 ( -10.587 4.828 -0.762) 11.661 19.386 ( -8.261 6.173 1.428) 10.411 19.675 ( -6.914 5.803 -10.180) 13.606 20.053 ( 13.968 -5.442 3.516) 15.397 20.187 ( 4.857 1.342 11.951) 12.970 20.407 ( 7.923 -5.842 -3.589) 10.478 20.753 ( 2.698 -0.299 -0.162) 2.719 20.873 ( 6.561 0.786 -2.945) 7.234 21.045 ( 3.715 2.685 -2.355) 5.153 21.148 ( -0.498 -0.627 3.130) 3.230 21.289 ( 0.302 7.299 -2.237) 7.640 21.350 ( 2.203 -1.794 -1.586) 3.254 21.363 ( 2.078 0.250 -1.431) 2.535 21.500 ( 2.958 4.133 1.515) 5.304 21.668 ( 4.937 -1.812 -4.596) 6.984 43.583 ( 0.852 1.562 1.210) 2.152 43.732 ( -2.147 -1.589 -0.721) 2.767 43.826 ( 1.072 -4.771 1.925) 5.255 43.933 ( -2.273 -6.072 0.994) 6.559 44.129 ( 3.457 -4.216 -0.003) 5.452 44.182 ( 4.338 -4.545 -1.756) 6.524 44.264 ( 3.306 -3.615 2.500) 5.500 44.397 ( 1.060 -3.601 -1.099) 3.911 44.958 ( 2.691 9.578 0.631) 9.969 45.026 ( 6.147 9.138 -1.020) 11.060 45.522 ( -5.374 14.091 3.153) 15.407 45.883 ( -7.412 6.318 -6.490) 11.703 46.435 ( 0.580 -1.004 0.539) 1.279 46.472 ( -0.096 -3.109 0.268) 3.122 46.506 ( 0.637 -2.560 -0.655) 2.718 46.511 ( 0.542 -3.912 -0.363) 3.966 ======================= Grid point 79 (31/60) ======================= q-point: ( 0.33 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.990 ( 7.681 10.590 3.729) 13.604 1.149 ( 9.680 10.771 3.715) 14.950 1.327 ( -4.361 3.648 -3.606) 6.733 1.546 ( -6.227 4.768 2.791) 8.324 1.583 ( 3.032 2.833 -6.786) 7.954 1.617 ( -2.882 2.689 -1.681) 4.286 1.693 ( -1.037 1.363 -2.402) 2.950 1.724 ( -2.158 1.847 -0.600) 2.903 1.794 ( -0.681 -1.002 0.900) 1.509 1.829 ( -1.033 1.438 1.805) 2.529 1.874 ( 0.554 1.000 2.133) 2.420 1.944 ( 13.498 10.620 5.796) 18.127 1.970 ( -2.789 0.551 1.047) 3.030 2.074 ( 1.329 0.904 0.821) 1.805 2.091 ( 1.043 0.493 -0.730) 1.365 2.139 ( 2.059 -2.655 1.916) 3.868 2.217 ( -0.271 -2.486 -1.280) 2.809 2.244 ( 1.676 -1.742 -1.003) 2.617 2.299 ( 0.882 -1.394 -1.695) 2.365 2.340 ( 0.097 2.612 0.371) 2.640 2.388 ( -0.475 0.148 -0.958) 1.079 2.569 ( -9.658 5.022 2.813) 11.243 2.642 ( 5.429 4.460 -8.221) 10.814 2.755 ( 1.855 -1.410 -1.626) 2.841 3.153 ( -0.484 0.588 1.781) 1.937 3.187 ( -1.651 -2.274 0.530) 2.860 3.250 ( 1.284 -0.497 0.159) 1.386 3.264 ( 1.903 -0.654 1.094) 2.290 3.306 ( -0.063 -0.497 0.168) 0.529 3.324 ( -0.982 -1.048 1.313) 1.945 3.329 ( 0.253 -0.414 0.607) 0.777 3.411 ( -3.045 0.061 0.257) 3.056 3.515 ( 0.326 -0.235 0.677) 0.787 3.561 ( -0.854 -1.813 1.741) 2.655 3.606 ( 1.672 -2.251 -0.721) 2.895 3.736 ( -3.527 -6.117 -1.931) 7.321 9.503 ( 2.395 15.861 4.432) 16.642 9.573 ( -0.915 15.713 7.544) 17.454 10.020 ( 6.945 4.427 -6.332) 10.388 10.205 ( -1.080 7.156 -6.139) 9.490 10.413 ( 8.845 7.041 2.406) 11.559 10.530 ( 1.928 4.887 0.170) 5.256 10.613 ( -1.055 5.211 0.988) 5.407 10.748 ( -5.132 11.794 -1.758) 12.981 11.013 ( 5.879 -2.638 -0.021) 6.444 11.049 ( 1.544 -3.303 -1.041) 3.792 11.157 ( -1.105 1.008 3.267) 3.593 11.347 ( -6.006 2.144 -1.864) 6.644 18.180 ( 7.632 2.939 5.609) 9.917 18.510 ( -5.726 1.711 0.414) 5.991 18.700 ( 4.348 -3.578 -0.054) 5.631 18.750 ( -3.571 4.033 0.185) 5.391 18.906 ( -6.972 7.383 1.365) 10.246 19.126 ( -10.522 0.346 -1.807) 10.682 19.240 ( -4.945 5.557 0.914) 7.495 19.433 ( -12.787 5.137 -5.568) 14.863 20.295 ( 8.566 -1.766 3.199) 9.313 20.337 ( 6.354 3.567 6.628) 9.850 20.576 ( 7.164 -0.381 -3.183) 7.848 20.743 ( -1.649 3.705 -3.247) 5.196 21.030 ( 5.564 -0.931 0.223) 5.646 21.109 ( 2.185 -0.146 0.058) 2.190 21.136 ( 0.078 1.014 1.911) 2.164 21.263 ( -2.436 4.271 -1.516) 5.145 21.423 ( 3.357 0.958 0.210) 3.498 21.430 ( 4.172 -3.374 0.207) 5.369 21.583 ( 4.922 2.283 -0.376) 5.438 21.737 ( 0.639 -3.372 -4.481) 5.645 43.609 ( 1.628 1.211 1.355) 2.440 43.689 ( -2.036 -0.404 0.547) 2.146 43.846 ( 0.874 -4.952 0.613) 5.066 43.892 ( -1.631 -5.984 0.608) 6.233 44.204 ( 3.185 -5.274 -0.446) 6.177 44.244 ( 1.528 -4.497 -1.667) 5.033 44.349 ( 4.062 -4.495 1.469) 6.235 44.417 ( 0.607 -3.757 -0.395) 3.826 45.047 ( 5.799 10.637 1.455) 12.202 45.198 ( 9.633 9.155 -2.355) 13.496 45.379 ( -7.413 12.970 3.314) 15.302 45.687 ( -10.911 7.820 -4.447) 14.141 46.448 ( 0.568 -1.601 -0.129) 1.704 46.468 ( -0.319 -2.589 -0.216) 2.618 46.523 ( 0.933 -2.450 -0.226) 2.632 46.528 ( 0.814 -3.177 -0.174) 3.285 ======================= Grid point 80 (32/60) ======================= q-point: (-0.50 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.168 ( -8.390 5.278 0.777) 9.943 1.168 ( 8.390 5.278 0.777) 9.943 1.372 ( -9.484 7.735 2.744) 12.542 1.372 ( 9.484 7.735 2.744) 12.542 1.604 ( -1.510 4.041 -3.534) 5.576 1.604 ( 1.510 4.041 -3.534) 5.576 1.691 ( -1.885 -0.107 -4.207) 4.612 1.691 ( 1.885 -0.107 -4.207) 4.612 1.799 ( -1.238 0.938 1.526) 2.178 1.799 ( 1.238 0.938 1.526) 2.178 1.911 ( -2.561 -0.103 1.892) 3.186 1.911 ( 2.561 -0.103 1.892) 3.186 2.094 ( -0.741 1.038 0.458) 1.355 2.094 ( 0.741 1.038 0.458) 1.355 2.152 ( -3.380 -2.110 -1.418) 4.230 2.152 ( 3.380 -2.110 -1.418) 4.230 2.270 ( -4.298 2.878 0.998) 5.268 2.270 ( 4.298 2.878 0.998) 5.268 2.322 ( -8.238 3.744 3.150) 9.582 2.322 ( 8.238 3.744 3.150) 9.582 2.371 ( -2.727 1.535 0.740) 3.216 2.371 ( 2.727 1.535 0.740) 3.216 2.744 ( -3.140 1.517 -5.470) 6.487 2.744 ( 3.140 1.517 -5.470) 6.487 3.158 ( -0.972 -1.011 1.253) 1.880 3.158 ( 0.972 -1.011 1.253) 1.880 3.287 ( -1.689 -1.076 -0.594) 2.089 3.287 ( 1.689 -1.076 -0.594) 2.089 3.304 ( -1.366 -0.000 1.313) 1.895 3.304 ( 1.366 -0.000 1.313) 1.895 3.349 ( -2.399 -0.618 1.453) 2.872 3.349 ( 2.399 -0.618 1.453) 2.872 3.533 ( -1.353 -0.718 1.630) 2.236 3.533 ( 1.353 -0.718 1.630) 2.236 3.659 ( -3.415 -4.675 -2.043) 6.139 3.659 ( 3.415 -4.675 -2.043) 6.139 9.547 ( -1.689 16.770 6.149) 17.942 9.547 ( 1.689 16.770 6.149) 17.942 10.147 ( -4.702 6.196 -6.928) 10.416 10.147 ( 4.702 6.196 -6.928) 10.416 10.543 ( -1.813 3.614 1.309) 4.250 10.543 ( 1.813 3.614 1.309) 4.250 10.631 ( -4.952 11.754 0.071) 12.754 10.631 ( 4.952 11.754 0.071) 12.754 11.089 ( -1.547 -4.652 0.762) 4.961 11.089 ( 1.547 -4.652 0.762) 4.961 11.199 ( -7.376 0.886 -0.546) 7.449 11.199 ( 7.376 0.886 -0.546) 7.449 18.353 ( -8.584 2.977 4.138) 9.983 18.353 ( 8.584 2.977 4.138) 9.983 18.732 ( -1.277 0.642 0.463) 1.502 18.732 ( 1.277 0.642 0.463) 1.502 18.930 ( -7.954 3.167 -2.540) 8.930 18.930 ( 7.954 3.167 -2.540) 8.930 19.233 ( -5.033 4.366 -1.732) 6.884 19.233 ( 5.033 4.366 -1.732) 6.884 20.395 ( -1.023 1.964 4.017) 4.587 20.395 ( 1.023 1.964 4.017) 4.587 20.689 ( -3.821 2.554 -2.969) 5.471 20.689 ( 3.821 2.554 -2.969) 5.471 21.097 ( -1.806 -0.143 1.331) 2.249 21.097 ( 1.806 -0.143 1.331) 2.249 21.197 ( -3.755 2.039 -0.695) 4.329 21.197 ( 3.755 2.039 -0.695) 4.329 21.472 ( -0.554 -1.316 0.908) 1.692 21.472 ( 0.554 -1.316 0.908) 1.692 21.690 ( -4.596 -1.165 -2.655) 5.434 21.690 ( 4.596 -1.165 -2.655) 5.434 43.647 ( -1.980 0.547 1.178) 2.368 43.647 ( 1.980 0.547 1.178) 2.368 43.865 ( -1.049 -5.454 0.379) 5.567 43.865 ( 1.049 -5.454 0.379) 5.567 44.249 ( -1.035 -5.120 -1.077) 5.333 44.249 ( 1.035 -5.120 -1.077) 5.333 44.409 ( -1.584 -4.094 0.399) 4.408 44.409 ( 1.584 -4.094 0.399) 4.408 45.191 ( -7.683 11.725 1.700) 14.120 45.191 ( 7.683 11.725 1.700) 14.120 45.449 ( -11.513 8.689 -2.424) 14.626 45.449 ( 11.513 8.689 -2.424) 14.626 46.459 ( -0.513 -2.073 -0.387) 2.170 46.459 ( 0.513 -2.073 -0.387) 2.170 46.536 ( -0.129 -2.658 -0.074) 2.662 46.536 ( 0.129 -2.658 -0.074) 2.662 ======================= Grid point 84 (33/60) ======================= q-point: ( 0.00 0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.194 ( 0.000 14.364 4.252) 14.980 1.232 ( 0.000 14.912 3.706) 15.365 1.543 ( 0.000 6.465 -5.190) 8.290 1.570 ( 0.000 4.249 -5.200) 6.716 1.650 ( 0.000 -4.640 1.688) 4.937 1.652 ( 0.000 -2.943 1.515) 3.310 1.729 ( 0.000 -0.242 1.050) 1.078 1.742 ( 0.000 -1.855 -0.997) 2.106 1.838 ( 0.000 -2.142 0.859) 2.308 1.877 ( 0.000 4.958 2.850) 5.719 1.915 ( 0.000 -1.631 0.981) 1.903 1.938 ( 0.000 0.685 -1.328) 1.494 1.958 ( 0.000 -2.362 2.379) 3.352 2.021 ( 0.000 3.995 4.104) 5.728 2.024 ( 0.000 -2.507 -1.889) 3.139 2.134 ( 0.000 6.662 1.120) 6.756 2.141 ( 0.000 -2.209 0.993) 2.422 2.240 ( 0.000 3.894 -1.315) 4.110 2.283 ( 0.000 2.107 -0.626) 2.198 2.332 ( 0.000 0.992 1.047) 1.442 2.339 ( 0.000 -1.249 -1.518) 1.966 2.578 ( 0.000 -0.015 -6.814) 6.814 2.661 ( 0.000 -0.850 -1.736) 1.933 2.675 ( 0.000 -6.333 0.253) 6.338 3.187 ( 0.000 0.699 0.179) 0.722 3.210 ( 0.000 0.822 -1.403) 1.626 3.238 ( 0.000 -1.642 1.339) 2.119 3.260 ( 0.000 -0.310 -0.602) 0.677 3.279 ( 0.000 -0.509 -1.138) 1.247 3.336 ( 0.000 0.772 -0.163) 0.789 3.352 ( 0.000 2.557 2.373) 3.488 3.497 ( 0.000 -0.998 0.933) 1.366 3.507 ( 0.000 -1.016 1.639) 1.929 3.531 ( 0.000 -1.481 -2.817) 3.183 3.572 ( 0.000 0.117 1.435) 1.440 3.634 ( 0.000 -6.534 0.829) 6.587 9.647 ( 0.000 6.872 -1.551) 7.045 9.816 ( 0.000 -1.781 -4.742) 5.065 9.869 ( 0.000 10.109 7.253) 12.442 10.122 ( 0.000 -3.977 1.406) 4.218 10.456 ( 0.000 11.078 -0.539) 11.091 10.546 ( 0.000 3.796 -1.882) 4.237 10.694 ( 0.000 7.830 3.669) 8.647 10.966 ( 0.000 -2.669 -3.100) 4.091 11.044 ( 0.000 2.570 -0.595) 2.638 11.077 ( 0.000 4.780 -2.962) 5.623 11.291 ( 0.000 7.773 4.713) 9.091 11.525 ( 0.000 0.013 -2.248) 2.248 18.082 ( 0.000 5.012 2.898) 5.790 18.350 ( 0.000 -6.893 -3.697) 7.821 18.853 ( 0.000 3.042 3.519) 4.651 19.012 ( 0.000 -0.070 -0.889) 0.892 19.489 ( 0.000 8.167 -0.671) 8.195 19.491 ( 0.000 -4.692 -0.100) 4.694 19.640 ( 0.000 -6.845 3.758) 7.809 19.778 ( 0.000 12.611 1.713) 12.726 19.844 ( 0.000 2.459 -2.065) 3.211 20.026 ( 0.000 -4.359 -5.810) 7.263 20.349 ( 0.000 5.535 11.526) 12.786 20.563 ( 0.000 -3.456 3.301) 4.779 20.899 ( 0.000 1.968 -6.441) 6.735 21.064 ( 0.000 -0.620 -7.513) 7.539 21.115 ( 0.000 0.308 4.275) 4.286 21.219 ( 0.000 -3.881 0.583) 3.925 21.420 ( 0.000 5.682 -2.975) 6.413 21.447 ( 0.000 3.481 -2.066) 4.048 21.561 ( 0.000 2.914 1.139) 3.129 21.591 ( 0.000 -1.221 0.801) 1.461 43.620 ( 0.000 2.692 0.045) 2.693 43.722 ( 0.000 -1.700 -2.624) 3.127 43.740 ( 0.000 -1.625 2.068) 2.630 43.830 ( 0.000 -6.235 0.001) 6.235 44.041 ( 0.000 -0.795 1.048) 1.315 44.069 ( 0.000 -1.404 0.642) 1.544 44.207 ( 0.000 0.479 0.939) 1.054 44.310 ( 0.000 -3.439 -1.214) 3.647 45.097 ( 0.000 5.784 0.137) 5.785 45.112 ( 0.000 5.118 -0.244) 5.124 45.837 ( 0.000 9.643 1.851) 9.819 46.023 ( 0.000 0.525 -2.728) 2.778 46.406 ( 0.000 -1.559 -0.089) 1.562 46.419 ( 0.000 -1.214 0.376) 1.271 46.419 ( 0.000 -3.045 -0.486) 3.083 46.451 ( 0.000 -2.196 -0.217) 2.206 ======================= Grid point 85 (34/60) ======================= q-point: ( 0.17 0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.196 ( 0.547 13.949 3.833) 14.476 1.274 ( 3.829 13.432 3.275) 14.346 1.493 ( -3.931 4.037 -2.994) 6.381 1.583 ( 0.196 2.059 -2.468) 3.220 1.624 ( 0.518 -1.659 -0.844) 1.932 1.693 ( -1.466 -0.985 -1.354) 2.225 1.713 ( 2.103 -1.865 0.425) 2.843 1.724 ( -2.876 -2.290 0.743) 3.751 1.813 ( 0.422 1.048 -2.111) 2.394 1.879 ( -2.188 0.833 -0.923) 2.517 1.919 ( 1.076 2.089 2.151) 3.186 1.959 ( -0.094 -2.479 2.825) 3.759 1.982 ( 2.732 -3.672 0.234) 4.583 2.043 ( -0.039 -2.002 -0.573) 2.082 2.054 ( 1.727 2.650 2.676) 4.143 2.118 ( 1.410 1.430 2.290) 3.045 2.144 ( 1.778 6.995 1.619) 7.397 2.245 ( 0.292 4.044 -0.196) 4.059 2.277 ( -0.245 1.741 0.121) 1.762 2.362 ( 2.214 -0.427 -0.509) 2.311 2.382 ( 2.454 0.542 -1.603) 2.981 2.611 ( 2.887 -0.735 -5.836) 6.552 2.673 ( 0.392 -3.570 -0.941) 3.712 2.688 ( 1.951 -0.619 -1.407) 2.484 3.177 ( -0.834 0.173 0.631) 1.060 3.194 ( -1.103 0.502 0.617) 1.360 3.219 ( -1.049 -1.188 0.038) 1.586 3.250 ( -1.379 -0.336 0.929) 1.696 3.289 ( 0.765 -0.593 -0.587) 1.132 3.330 ( -0.733 -0.279 -0.425) 0.892 3.338 ( -1.050 2.526 1.857) 3.306 3.457 ( -2.674 -1.492 -0.678) 3.136 3.506 ( 0.162 -0.537 0.759) 0.944 3.545 ( 0.319 -1.124 -0.962) 1.514 3.567 ( -0.413 -0.367 0.991) 1.135 3.639 ( -0.046 -5.974 0.367) 5.985 9.693 ( 4.102 8.196 -0.737) 9.195 9.851 ( 2.996 5.814 -0.156) 6.542 9.922 ( 4.961 4.545 1.977) 7.012 10.186 ( 5.030 -3.616 -0.171) 6.197 10.487 ( 3.267 10.320 -0.020) 10.825 10.572 ( 2.509 2.969 -1.482) 4.160 10.696 ( 0.148 7.111 3.550) 7.949 10.960 ( -0.590 -2.336 -2.854) 3.735 11.018 ( -1.907 2.733 -0.463) 3.365 11.069 ( -1.136 5.320 -2.916) 6.173 11.250 ( -3.590 5.902 4.842) 8.437 11.482 ( -4.194 -0.597 -2.161) 4.756 18.133 ( 4.784 5.140 2.744) 7.538 18.402 ( 4.769 -6.564 -3.929) 9.015 18.773 ( -6.586 3.136 3.719) 8.187 18.926 ( -6.932 -0.288 -0.711) 6.974 19.287 ( -13.004 7.810 0.639) 15.182 19.347 ( -9.770 0.125 0.324) 9.776 19.521 ( -13.082 1.661 0.643) 13.203 19.619 ( -6.721 -8.861 -1.687) 11.249 20.108 ( 15.594 8.977 -0.541) 18.002 20.244 ( 13.178 3.061 -0.882) 13.558 20.422 ( 8.866 5.406 7.694) 12.923 20.690 ( 8.597 -4.915 3.360) 10.457 20.911 ( 1.255 1.491 -5.915) 6.228 21.058 ( -0.553 -1.365 -3.733) 4.013 21.124 ( 0.263 -0.786 2.297) 2.442 21.211 ( -0.932 -5.198 0.601) 5.315 21.445 ( 2.170 6.288 -2.085) 6.971 21.456 ( 1.178 4.023 -1.412) 4.424 21.581 ( 1.886 2.594 0.535) 3.251 21.626 ( 2.939 -2.159 -0.524) 3.684 43.628 ( 0.681 2.577 0.175) 2.672 43.710 ( -0.807 -0.536 -0.945) 1.353 43.749 ( 0.520 -2.536 0.535) 2.644 43.812 ( -1.331 -5.114 0.321) 5.294 44.074 ( 2.935 -0.833 0.813) 3.157 44.123 ( 4.297 -2.091 -0.322) 4.790 44.222 ( 1.296 -0.223 1.232) 1.802 44.321 ( 0.861 -3.572 -1.018) 3.813 45.132 ( 3.629 6.387 0.427) 7.358 45.176 ( 5.766 4.641 -0.624) 7.429 45.775 ( -5.760 9.579 1.853) 11.330 45.955 ( -6.206 0.880 -2.494) 6.746 46.413 ( 0.291 -1.091 -0.181) 1.143 46.415 ( 0.381 -2.024 -0.173) 2.067 46.439 ( 1.241 -2.344 0.114) 2.655 46.455 ( 0.462 -2.235 -0.158) 2.287 ======================= Grid point 86 (35/60) ======================= q-point: ( 0.33 0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.229 ( 2.721 11.218 2.656) 11.845 1.359 ( 1.443 7.497 1.334) 7.751 1.425 ( 0.207 5.932 0.280) 5.943 1.569 ( -1.210 -3.745 0.618) 3.984 1.637 ( -1.581 -1.633 -1.314) 2.625 1.665 ( -2.323 4.492 0.485) 5.080 1.676 ( 1.692 2.409 -4.819) 5.647 1.750 ( 0.117 -1.125 -1.840) 2.160 1.814 ( 0.405 2.375 -2.111) 3.204 1.855 ( -0.441 0.834 -1.003) 1.377 1.912 ( -0.428 3.013 1.270) 3.298 1.962 ( -1.260 -0.501 3.083) 3.368 2.005 ( 0.075 -4.119 0.157) 4.123 2.025 ( 0.114 -5.603 0.078) 5.605 2.066 ( 0.591 -1.714 0.199) 1.824 2.160 ( -0.096 -3.065 -0.263) 3.077 2.242 ( 3.158 2.929 0.021) 4.307 2.271 ( 3.813 4.882 1.554) 6.387 2.299 ( 3.845 5.152 2.654) 6.955 2.375 ( -0.988 0.424 1.010) 1.475 2.424 ( 1.923 4.661 -0.499) 5.066 2.651 ( -2.824 2.249 0.040) 3.610 2.688 ( 4.069 -1.695 -4.691) 6.437 2.747 ( 2.679 0.461 -2.741) 3.861 3.161 ( -0.443 0.451 1.375) 1.513 3.169 ( -0.811 0.580 0.944) 1.373 3.217 ( -0.720 -1.424 0.633) 1.717 3.228 ( 1.000 -2.185 1.474) 2.819 3.297 ( -0.187 -0.965 1.503) 1.796 3.304 ( -1.125 0.396 -0.273) 1.224 3.323 ( -0.416 -0.468 0.058) 0.629 3.402 ( -2.693 -1.059 -0.913) 3.034 3.510 ( 0.357 -0.240 0.258) 0.501 3.539 ( -0.743 -0.362 -0.091) 0.831 3.561 ( -0.047 -1.824 -0.430) 1.875 3.617 ( -1.967 -4.631 -0.339) 5.042 9.796 ( 5.304 11.279 1.010) 12.505 9.906 ( 1.382 14.236 3.307) 14.680 10.062 ( 7.959 -0.395 -3.279) 8.617 10.262 ( 1.104 -1.098 -3.081) 3.452 10.580 ( 4.309 6.488 0.399) 7.798 10.650 ( 3.286 5.460 -0.387) 6.385 10.711 ( 3.316 3.951 3.230) 6.086 10.942 ( -1.546 -0.924 -2.082) 2.753 10.990 ( -0.315 1.060 0.132) 1.114 11.026 ( -2.572 7.125 -1.858) 7.799 11.172 ( -2.768 0.617 3.657) 4.627 11.357 ( -7.589 -1.702 -1.751) 7.972 18.268 ( 7.879 5.306 2.636) 9.859 18.518 ( 4.127 -3.136 -3.687) 6.361 18.639 ( -4.372 0.440 3.873) 5.858 18.783 ( -5.963 -1.441 -0.374) 6.146 19.066 ( -6.986 7.376 0.611) 10.178 19.154 ( -8.235 3.145 -0.951) 8.866 19.294 ( -7.583 -0.850 0.610) 7.655 19.416 ( -10.904 -5.615 -3.150) 12.663 20.396 ( 11.095 10.273 1.483) 15.193 20.468 ( 7.760 8.633 3.475) 12.117 20.644 ( 9.994 4.921 0.440) 11.148 20.814 ( 2.126 1.507 -0.216) 2.615 20.963 ( 3.956 -4.815 -1.821) 6.492 21.048 ( 0.119 -4.541 -0.281) 4.551 21.105 ( -2.171 -3.336 1.082) 4.124 21.172 ( -2.867 -8.103 0.277) 8.599 21.492 ( 2.462 6.260 -0.566) 6.751 21.505 ( 2.529 5.386 -0.152) 5.952 21.634 ( 2.924 1.464 -0.657) 3.335 21.683 ( 1.785 -2.319 -1.703) 3.386 43.647 ( 1.110 2.192 0.432) 2.495 43.692 ( -0.923 0.668 0.078) 1.142 43.759 ( 0.460 -3.208 -0.009) 3.240 43.787 ( -1.005 -3.997 0.391) 4.140 44.143 ( 3.262 -0.569 0.199) 3.318 44.197 ( 1.731 -0.519 -1.594) 2.410 44.264 ( 2.954 -3.272 1.572) 4.680 44.335 ( 0.254 -3.953 -0.597) 4.006 45.244 ( 7.043 7.579 0.959) 10.391 45.338 ( 9.497 3.790 -1.363) 10.316 45.616 ( -8.942 9.103 1.981) 12.913 45.784 ( -9.878 1.528 -2.067) 10.207 46.419 ( 0.431 -0.860 -0.316) 1.013 46.425 ( 0.343 -1.146 -0.172) 1.209 46.465 ( 1.113 -2.587 0.201) 2.824 46.470 ( 0.793 -2.419 -0.049) 2.547 ======================= Grid point 87 (36/60) ======================= q-point: (-0.50 0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.301 ( -3.901 6.834 1.191) 7.959 1.301 ( 3.901 6.834 1.191) 7.959 1.514 ( -4.591 2.303 1.060) 5.245 1.514 ( 4.591 2.303 1.060) 5.245 1.620 ( -0.612 1.740 -0.485) 1.907 1.620 ( 0.612 1.740 -0.485) 1.907 1.724 ( -2.067 2.050 -3.987) 4.937 1.724 ( 2.067 2.050 -3.987) 4.937 1.837 ( -1.348 1.428 -1.527) 2.488 1.837 ( 1.348 1.428 -1.527) 2.488 1.925 ( -1.634 2.776 2.738) 4.228 1.925 ( 1.634 2.776 2.738) 4.228 2.015 ( -0.676 -6.580 -0.273) 6.620 2.015 ( 0.676 -6.580 -0.273) 6.620 2.113 ( -3.270 -2.486 -1.028) 4.234 2.113 ( 3.270 -2.486 -1.028) 4.234 2.300 ( -1.960 1.238 0.051) 2.319 2.300 ( 1.960 1.238 0.051) 2.319 2.347 ( -1.272 -0.206 1.794) 2.209 2.347 ( 1.272 -0.206 1.794) 2.209 2.536 ( -7.588 9.579 2.063) 12.393 2.536 ( 7.588 9.579 2.063) 12.393 2.759 ( -1.856 -0.682 -3.740) 4.231 2.759 ( 1.856 -0.682 -3.740) 4.231 3.161 ( -0.220 1.082 1.558) 1.909 3.161 ( 0.220 1.082 1.558) 1.909 3.226 ( -1.008 -3.314 -0.180) 3.469 3.226 ( 1.008 -3.314 -0.180) 3.469 3.293 ( -0.213 -0.689 1.611) 1.765 3.293 ( 0.213 -0.689 1.611) 1.765 3.345 ( -2.588 -0.634 -0.307) 2.682 3.345 ( 2.588 -0.634 -0.307) 2.682 3.523 ( -0.749 -0.186 0.343) 0.844 3.523 ( 0.749 -0.186 0.343) 0.844 3.575 ( -1.596 -3.098 -1.097) 3.653 3.575 ( 1.596 -3.098 -1.097) 3.653 9.888 ( -3.028 14.399 2.612) 14.944 9.888 ( 3.028 14.399 2.612) 14.944 10.213 ( -5.581 -0.330 -4.303) 7.055 10.213 ( 5.581 -0.330 -4.303) 7.055 10.644 ( -2.026 5.823 1.038) 6.252 10.644 ( 2.026 5.823 1.038) 6.252 10.850 ( -6.997 4.921 0.346) 8.561 10.850 ( 6.997 4.921 0.346) 8.562 10.999 ( -0.477 -0.331 0.200) 0.614 10.999 ( 0.477 -0.331 0.200) 0.614 11.200 ( -5.971 -1.534 -0.290) 6.171 11.200 ( 5.971 -1.534 -0.290) 6.171 18.438 ( -7.874 5.006 2.526) 9.667 18.438 ( 7.874 5.006 2.526) 9.667 18.683 ( -4.302 -4.719 -0.834) 6.440 18.683 ( 4.302 -4.719 -0.834) 6.440 19.029 ( -3.122 5.625 -0.852) 6.489 19.029 ( 3.122 5.625 -0.852) 6.489 19.247 ( -3.622 -2.751 -1.370) 4.751 19.247 ( 3.622 -2.751 -1.370) 4.751 20.536 ( -1.794 11.013 2.780) 11.499 20.536 ( 1.794 11.013 2.780) 11.499 20.790 ( -4.050 6.208 -1.317) 7.529 20.790 ( 4.050 6.208 -1.317) 7.529 21.040 ( -3.244 -5.239 0.940) 6.233 21.040 ( 3.244 -5.239 0.940) 6.233 21.098 ( -3.791 -9.928 -0.160) 10.629 21.098 ( 3.791 -9.928 -0.160) 10.629 21.529 ( -0.508 5.749 0.232) 5.776 21.529 ( 0.508 5.749 0.232) 5.776 21.685 ( -1.553 -0.423 -1.511) 2.208 21.685 ( 1.553 -0.423 -1.511) 2.208 43.671 ( -1.145 1.550 0.503) 1.992 43.671 ( 1.145 1.550 0.503) 1.992 43.770 ( -0.643 -3.537 0.115) 3.597 43.770 ( 0.643 -3.537 0.115) 3.597 44.195 ( -1.497 -0.062 -0.614) 1.619 44.195 ( 1.497 -0.062 -0.614) 1.619 44.320 ( -1.858 -4.315 0.125) 4.699 44.320 ( 1.858 -4.315 0.125) 4.699 45.412 ( -8.512 8.780 1.008) 12.270 45.412 ( 8.512 8.780 1.008) 12.270 45.566 ( -10.348 2.295 -1.137) 10.661 45.566 ( 10.348 2.295 -1.137) 10.661 46.427 ( -0.176 -0.712 -0.261) 0.779 46.427 ( 0.176 -0.712 -0.261) 0.779 46.479 ( -0.110 -2.621 0.104) 2.625 46.479 ( 0.110 -2.621 0.104) 2.625 ======================= Grid point 91 (37/60) ======================= q-point: ( 0.00 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.464 ( 0.000 -9.850 2.503) 10.163 1.464 ( 0.000 9.850 2.503) 10.163 1.504 ( 0.000 -8.823 2.640) 9.209 1.504 ( 0.000 8.823 2.640) 9.209 1.656 ( 0.000 -1.264 -2.801) 3.073 1.656 ( 0.000 1.264 -2.801) 3.073 1.704 ( 0.000 -0.855 -1.229) 1.498 1.704 ( 0.000 0.855 -1.229) 1.498 1.842 ( 0.000 -2.280 -0.616) 2.361 1.842 ( 0.000 2.280 -0.616) 2.361 1.910 ( 0.000 -1.287 1.350) 1.865 1.910 ( 0.000 1.287 1.350) 1.865 1.966 ( 0.000 -2.473 -0.318) 2.494 1.966 ( 0.000 2.473 -0.318) 2.494 2.090 ( 0.000 -2.371 0.954) 2.556 2.090 ( 0.000 2.371 0.954) 2.556 2.267 ( 0.000 -4.236 -3.661) 5.599 2.267 ( 0.000 4.236 -3.661) 5.599 2.336 ( 0.000 -0.767 2.025) 2.165 2.336 ( 0.000 0.767 2.025) 2.165 2.489 ( 0.000 -13.076 1.281) 13.139 2.489 ( 0.000 13.076 1.281) 13.139 2.581 ( 0.000 -1.193 -0.397) 1.258 2.581 ( 0.000 1.193 -0.397) 1.258 3.212 ( 0.000 -0.387 -1.473) 1.523 3.212 ( 0.000 0.387 -1.473) 1.523 3.257 ( 0.000 -0.376 -0.930) 1.003 3.257 ( 0.000 0.376 -0.930) 1.003 3.305 ( 0.000 -4.096 -3.156) 5.171 3.305 ( 0.000 4.096 -3.156) 5.171 3.422 ( 0.000 -4.506 1.476) 4.742 3.422 ( 0.000 4.506 1.476) 4.742 3.497 ( 0.000 -0.083 1.941) 1.943 3.497 ( 0.000 0.083 1.941) 1.943 3.577 ( 0.000 -0.479 1.113) 1.212 3.577 ( 0.000 0.479 1.113) 1.212 9.756 ( 0.000 -3.826 -3.508) 5.191 9.756 ( 0.000 3.826 -3.508) 5.191 10.026 ( 0.000 -5.341 3.924) 6.627 10.026 ( 0.000 5.341 3.924) 6.627 10.589 ( 0.000 -1.183 -1.009) 1.555 10.589 ( 0.000 1.183 -1.009) 1.555 10.861 ( 0.000 -6.944 0.286) 6.950 10.861 ( 0.000 6.944 0.286) 6.950 11.093 ( 0.000 -1.708 -0.109) 1.712 11.093 ( 0.000 1.708 -0.109) 1.712 11.457 ( 0.000 -6.320 -0.288) 6.327 11.457 ( 0.000 6.320 -0.288) 6.327 18.206 ( 0.000 -6.503 -0.617) 6.533 18.206 ( 0.000 6.503 -0.617) 6.533 18.944 ( 0.000 -5.036 0.234) 5.042 18.944 ( 0.000 5.036 0.234) 5.042 19.493 ( 0.000 -4.460 2.802) 5.267 19.493 ( 0.000 4.460 2.802) 5.267 19.697 ( 0.000 -9.981 -1.781) 10.138 19.697 ( 0.000 9.981 -1.781) 10.138 19.992 ( 0.000 -5.461 -0.541) 5.488 19.992 ( 0.000 5.461 -0.541) 5.488 20.469 ( 0.000 -5.325 6.080) 8.082 20.469 ( 0.000 5.325 6.080) 8.082 20.970 ( 0.000 -5.227 -6.768) 8.551 20.970 ( 0.000 5.227 -6.768) 8.551 21.166 ( 0.000 -2.934 2.075) 3.594 21.166 ( 0.000 2.934 2.075) 3.594 21.483 ( 0.000 -0.118 -2.155) 2.158 21.483 ( 0.000 0.118 -2.155) 2.158 21.583 ( 0.000 -0.339 1.280) 1.324 21.583 ( 0.000 0.339 1.280) 1.324 43.683 ( 0.000 -2.652 -1.396) 2.997 43.683 ( 0.000 2.652 -1.396) 2.997 43.737 ( 0.000 -1.844 0.771) 1.998 43.737 ( 0.000 1.844 0.771) 1.998 44.043 ( 0.000 -0.821 1.197) 1.451 44.043 ( 0.000 0.821 1.197) 1.451 44.243 ( 0.000 -2.667 -0.429) 2.701 44.243 ( 0.000 2.667 -0.429) 2.701 45.164 ( 0.000 -0.380 -0.011) 0.380 45.164 ( 0.000 0.380 -0.011) 0.380 45.985 ( 0.000 -4.313 -0.049) 4.314 45.985 ( 0.000 4.313 -0.049) 4.314 46.385 ( 0.000 -0.126 -0.451) 0.468 46.385 ( 0.000 0.126 -0.451) 0.468 46.417 ( 0.000 -0.846 0.203) 0.871 46.417 ( 0.000 0.846 0.203) 0.871 ======================= Grid point 93 (38/60) ======================= q-point: ( 0.17 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.455 ( -0.806 -9.760 2.156) 10.028 1.455 ( -0.806 9.760 2.156) 10.028 1.499 ( -0.791 -5.879 2.086) 6.288 1.499 ( -0.791 5.879 2.086) 6.288 1.647 ( -0.459 -0.260 -1.913) 1.984 1.647 ( -0.459 0.260 -1.913) 1.984 1.701 ( 0.996 -2.666 -1.283) 3.122 1.701 ( 0.996 2.666 -1.283) 3.122 1.863 ( 0.852 -4.069 -0.883) 4.250 1.863 ( 0.852 4.069 -0.883) 4.250 1.905 ( -0.296 -2.383 -1.809) 3.006 1.905 ( -0.296 2.383 -1.809) 3.006 1.981 ( 0.935 -3.073 0.680) 3.283 1.981 ( 0.935 3.073 0.680) 3.283 2.080 ( -0.423 -1.394 2.498) 2.892 2.080 ( -0.423 1.394 2.498) 2.892 2.286 ( 0.162 -3.139 -0.532) 3.188 2.286 ( 0.162 3.139 -0.532) 3.188 2.345 ( 1.723 -1.640 0.066) 2.380 2.345 ( 1.723 1.640 0.066) 2.380 2.517 ( 2.875 -10.708 0.022) 11.087 2.517 ( 2.875 10.708 0.022) 11.087 2.621 ( 3.349 -1.271 -0.425) 3.607 2.621 ( 3.349 1.271 -0.425) 3.607 3.194 ( -1.087 -0.742 -0.319) 1.354 3.194 ( -1.087 0.742 -0.319) 1.354 3.245 ( -1.493 -1.802 -0.445) 2.382 3.245 ( -1.493 1.802 -0.445) 2.382 3.295 ( -0.713 -2.121 -2.599) 3.429 3.295 ( -0.713 2.121 -2.599) 3.429 3.402 ( -1.641 -3.330 1.447) 3.985 3.402 ( -1.641 3.330 1.447) 3.985 3.506 ( 0.600 -0.979 0.699) 1.344 3.506 ( 0.600 0.979 0.699) 1.344 3.574 ( -0.378 -0.978 0.911) 1.389 3.574 ( -0.378 0.978 0.911) 1.389 9.821 ( 5.983 -4.242 -2.999) 7.924 9.821 ( 5.983 4.242 -2.999) 7.924 10.081 ( 4.633 -6.471 2.807) 8.439 10.081 ( 4.633 6.471 2.807) 8.439 10.605 ( 1.650 -0.906 -0.672) 1.999 10.605 ( 1.650 0.906 -0.672) 1.999 10.856 ( -0.542 -6.827 0.446) 6.863 10.856 ( -0.542 6.827 0.446) 6.863 11.081 ( -1.044 -2.413 0.101) 2.631 11.081 ( -1.044 2.413 0.101) 2.631 11.405 ( -4.917 -6.497 -0.416) 8.159 11.405 ( -4.917 6.497 -0.416) 8.159 18.260 ( 4.961 -6.580 -0.728) 8.272 18.260 ( 4.961 6.580 -0.728) 8.272 18.860 ( -6.892 -4.658 0.733) 8.351 18.860 ( -6.892 4.658 0.733) 8.351 19.407 ( -8.908 -2.696 -0.563) 9.324 19.407 ( -8.908 2.696 -0.563) 9.324 19.475 ( -11.673 -2.867 1.535) 12.117 19.475 ( -11.673 2.867 1.535) 12.117 20.264 ( 17.406 -3.956 -1.689) 17.930 20.264 ( 17.406 3.956 -1.689) 17.930 20.556 ( 7.358 -7.158 5.915) 11.847 20.556 ( 7.358 7.158 5.915) 11.847 20.971 ( -0.230 -4.945 -5.515) 7.411 20.971 ( -0.230 4.945 -5.515) 7.411 21.146 ( -2.233 -2.425 2.032) 3.872 21.146 ( -2.233 2.425 2.032) 3.872 21.515 ( 2.980 -0.824 -2.168) 3.776 21.515 ( 2.980 0.824 -2.168) 3.776 21.598 ( 1.393 -0.203 1.015) 1.736 21.598 ( 1.393 0.203 1.015) 1.736 43.686 ( 0.318 -2.465 -1.106) 2.721 43.686 ( 0.318 2.465 -1.106) 2.721 43.734 ( -0.321 -1.684 0.718) 1.858 43.734 ( -0.321 1.684 0.718) 1.858 44.083 ( 3.511 -1.416 0.854) 3.881 44.083 ( 3.511 1.416 0.854) 3.881 44.252 ( 0.637 -2.680 -0.357) 2.777 44.252 ( 0.637 2.680 -0.357) 2.777 45.214 ( 4.741 -1.106 -0.063) 4.869 45.214 ( 4.741 1.106 -0.063) 4.869 45.921 ( -5.898 -4.204 -0.049) 7.243 45.921 ( -5.898 4.204 -0.049) 7.243 46.394 ( 0.879 -0.174 -0.380) 0.973 46.394 ( 0.879 0.174 -0.380) 0.973 46.423 ( 0.483 -0.619 0.234) 0.819 46.423 ( 0.483 0.619 0.234) 0.819 ======================= Grid point 95 (39/60) ======================= q-point: ( 0.33 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.439 ( -0.484 -7.704 1.222) 7.816 1.439 ( -0.484 7.704 1.222) 7.816 1.468 ( -1.756 -2.768 1.139) 3.471 1.468 ( -1.756 2.768 1.139) 3.471 1.670 ( 2.353 -4.701 -0.896) 5.333 1.670 ( 2.353 4.701 -0.896) 5.333 1.728 ( 0.939 -0.699 -1.855) 2.194 1.728 ( 0.939 0.699 -1.855) 2.194 1.874 ( 0.200 -4.523 -1.052) 4.648 1.874 ( 0.200 4.523 -1.052) 4.648 1.896 ( -0.521 -3.993 -2.134) 4.558 1.896 ( -0.521 3.993 -2.134) 4.558 1.986 ( 0.346 -2.672 0.119) 2.697 1.986 ( 0.346 2.672 0.119) 2.697 2.076 ( -0.975 -3.773 2.529) 4.645 2.076 ( -0.975 3.773 2.529) 4.645 2.284 ( 0.869 -0.903 0.846) 1.512 2.284 ( 0.869 0.903 0.846) 1.512 2.370 ( -0.388 -0.934 0.963) 1.397 2.370 ( -0.388 0.934 0.963) 1.397 2.609 ( 5.396 -7.473 -1.304) 9.309 2.609 ( 5.396 7.473 -1.304) 9.309 2.691 ( 2.633 -2.864 -0.789) 3.969 2.691 ( 2.633 2.864 -0.789) 3.969 3.181 ( -0.225 -1.318 0.995) 1.666 3.181 ( -0.225 1.318 0.995) 1.666 3.205 ( -1.951 -1.526 0.053) 2.477 3.205 ( -1.951 1.526 0.053) 2.477 3.283 ( 0.003 -0.820 -0.979) 1.277 3.283 ( 0.003 0.820 -0.979) 1.277 3.362 ( -2.226 -2.688 1.192) 3.688 3.362 ( -2.226 2.688 1.192) 3.688 3.516 ( 0.444 -1.076 -0.587) 1.303 3.516 ( 0.444 1.076 -0.587) 1.303 3.557 ( -1.233 -1.248 0.232) 1.770 3.557 ( -1.233 1.248 0.232) 1.770 9.977 ( 8.264 -5.754 -1.949) 10.257 9.977 ( 8.264 5.754 -1.949) 10.257 10.165 ( 1.926 -8.005 0.404) 8.243 10.165 ( 1.926 8.005 0.404) 8.243 10.670 ( 4.831 -2.404 0.155) 5.398 10.670 ( 4.831 2.404 0.155) 5.398 10.836 ( -1.519 -6.659 0.752) 6.872 10.836 ( -1.519 6.659 0.752) 6.872 11.065 ( 0.163 -3.661 0.363) 3.682 11.065 ( 0.163 3.661 0.363) 3.682 11.267 ( -7.821 -6.502 -0.541) 10.185 11.267 ( -7.821 6.502 -0.541) 10.185 18.397 ( 7.818 -6.568 -0.621) 10.230 18.397 ( 7.818 6.568 -0.621) 10.230 18.709 ( -7.159 -4.500 1.217) 8.543 18.709 ( -7.159 4.500 1.217) 8.543 19.203 ( -7.432 -4.376 -0.371) 8.633 19.203 ( -7.432 4.376 -0.371) 8.633 19.278 ( -8.507 -5.368 -0.313) 10.064 19.278 ( -8.507 5.368 -0.313) 10.064 20.603 ( 14.445 -4.498 -0.688) 15.145 20.603 ( 14.445 4.498 -0.688) 15.145 20.721 ( 7.556 -7.231 3.876) 11.154 20.721 ( 7.556 7.231 3.876) 11.154 20.949 ( -2.025 -4.214 -2.930) 5.517 20.949 ( -2.025 4.214 -2.930) 5.517 21.064 ( -5.724 -1.546 1.605) 6.143 21.064 ( -5.724 1.546 1.605) 6.143 21.590 ( 3.621 -1.179 -1.561) 4.115 21.590 ( 3.621 1.179 -1.561) 4.115 21.632 ( 1.491 -0.822 0.297) 1.729 21.632 ( 1.491 0.822 0.297) 1.729 43.696 ( 0.631 -2.088 -0.474) 2.232 43.696 ( 0.631 2.088 -0.474) 2.232 43.724 ( -0.591 -1.583 0.515) 1.766 43.724 ( -0.591 1.583 0.515) 1.766 44.167 ( 4.041 -2.281 0.193) 4.644 44.167 ( 4.041 2.281 0.193) 4.644 44.259 ( -0.188 -2.741 -0.280) 2.762 44.259 ( -0.188 2.741 -0.280) 2.762 45.353 ( 8.407 -2.385 -0.060) 8.739 45.353 ( 8.407 2.385 -0.060) 8.739 45.757 ( -9.490 -4.049 0.005) 10.317 45.757 ( -9.490 4.049 0.005) 10.317 46.417 ( 1.117 -0.394 -0.201) 1.202 46.417 ( 1.117 0.394 -0.201) 1.202 46.433 ( 0.410 -0.455 0.179) 0.638 46.433 ( 0.410 0.455 0.179) 0.638 ======================= Grid point 97 (40/60) ======================= q-point: (-0.50 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.441 ( -0.662 -5.988 0.805) 6.078 1.441 ( 0.640 -5.987 0.805) 6.075 1.441 ( -0.640 5.987 0.805) 6.075 1.441 ( 0.662 5.988 0.805) 6.078 1.719 ( -1.833 -3.427 -1.354) 4.115 1.719 ( 1.826 -3.426 -1.354) 4.111 1.719 ( -1.826 3.426 -1.354) 4.111 1.719 ( 1.833 3.427 -1.354) 4.115 1.880 ( -0.694 -4.522 -1.564) 4.835 1.880 ( 0.677 -4.522 -1.564) 4.832 1.880 ( -0.677 4.522 -1.564) 4.832 1.880 ( 0.694 4.522 -1.564) 4.835 2.026 ( -2.645 -5.117 0.908) 5.832 2.026 ( 1.854 -5.030 0.908) 5.437 2.026 ( -1.854 5.030 0.908) 5.437 2.026 ( 2.645 5.117 0.908) 5.832 2.330 ( -2.552 -1.142 1.274) 3.072 2.330 ( -1.578 -0.545 1.274) 2.100 2.330 ( 1.578 0.545 1.274) 2.100 2.330 ( 2.552 1.142 1.274) 3.072 2.699 ( -2.311 -5.285 -1.044) 5.862 2.699 ( 2.267 -5.280 -1.044) 5.840 2.699 ( -2.267 5.280 -1.044) 5.840 2.699 ( 2.311 5.285 -1.044) 5.862 3.179 ( -0.350 -0.924 0.529) 1.121 3.179 ( 0.347 -0.924 0.529) 1.119 3.179 ( -0.347 0.924 0.529) 1.119 3.179 ( 0.350 0.924 0.529) 1.121 3.311 ( -2.392 -2.112 0.695) 3.266 3.311 ( 2.365 -2.104 0.695) 3.241 3.311 ( -2.365 2.104 0.695) 3.241 3.311 ( 2.392 2.112 0.695) 3.266 3.531 ( -1.006 -1.093 -0.565) 1.589 3.531 ( 0.595 -1.016 -0.565) 1.306 3.531 ( -0.595 1.016 -0.565) 1.306 3.531 ( 1.006 1.093 -0.565) 1.589 10.127 ( -5.210 -7.783 -1.053) 9.425 10.127 ( 4.903 -7.733 -1.053) 9.216 10.127 ( -4.903 7.733 -1.053) 9.216 10.127 ( 5.210 7.783 -1.053) 9.425 10.779 ( -4.220 -6.426 0.700) 7.720 10.779 ( 3.587 -6.330 0.700) 7.309 10.779 ( -3.587 6.330 0.700) 7.309 10.779 ( 4.220 6.426 0.700) 7.720 11.118 ( -5.009 -6.136 -0.080) 7.921 11.118 ( 3.464 -5.863 -0.080) 6.810 11.118 ( -3.464 5.863 -0.080) 6.810 11.118 ( 5.009 6.136 -0.080) 7.921 18.560 ( -7.211 -6.169 0.440) 9.500 18.560 ( 4.283 -5.444 0.440) 6.941 18.560 ( -4.283 5.444 0.440) 6.941 18.560 ( 7.211 6.169 0.440) 9.500 19.151 ( -2.195 -5.579 -0.693) 6.035 19.151 ( 1.778 -5.542 -0.693) 5.861 19.151 ( -1.778 5.542 -0.693) 5.861 19.151 ( 2.195 5.579 -0.693) 6.035 20.813 ( -0.935 -13.798 0.857) 13.857 20.813 ( 0.382 -13.792 0.857) 13.824 20.813 ( -0.382 13.792 0.857) 13.824 20.813 ( 0.935 13.798 0.857) 13.857 20.930 ( -2.806 -6.467 0.235) 7.053 20.930 ( 0.404 -6.316 0.235) 6.334 20.930 ( -0.404 6.316 0.235) 6.334 20.930 ( 2.806 6.467 0.235) 7.053 21.641 ( -0.406 -3.911 -0.593) 3.977 21.641 ( 0.193 -3.907 -0.593) 3.957 21.641 ( -0.193 3.907 -0.593) 3.957 21.641 ( 0.406 3.911 -0.593) 3.977 43.710 ( -0.615 -2.207 0.123) 2.295 43.710 ( 0.522 -2.201 0.123) 2.266 43.710 ( -0.522 2.201 0.123) 2.266 43.710 ( 0.615 2.207 0.123) 2.295 44.235 ( -1.998 -3.352 -0.207) 3.907 44.235 ( 1.378 -3.273 -0.207) 3.557 44.235 ( -1.378 3.273 -0.207) 3.557 44.235 ( 1.998 3.352 -0.207) 3.907 45.549 ( -9.983 -3.721 0.022) 10.654 45.549 ( -7.267 1.460 0.022) 7.412 45.549 ( 7.267 -1.460 0.022) 7.412 45.549 ( 9.983 3.721 0.022) 10.654 46.434 ( -0.212 -1.359 0.006) 1.376 46.434 ( 0.101 -1.356 0.006) 1.360 46.434 ( -0.101 1.356 0.006) 1.360 46.434 ( 0.212 1.359 0.006) 1.376 ======================= Grid point 126 (41/60) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.711 ( 0.000 0.000 16.700) 16.700 0.740 ( 0.000 0.000 18.333) 18.333 0.990 ( 0.000 0.000 -9.296) 9.296 1.079 ( 0.000 0.000 -16.876) 16.876 1.220 ( 0.000 0.000 23.681) 23.681 1.679 ( 0.000 0.000 -18.977) 18.977 1.712 ( 0.000 0.000 6.975) 6.975 1.730 ( 0.000 0.000 2.639) 2.639 1.788 ( 0.000 0.000 -3.321) 3.321 1.842 ( 0.000 0.000 2.895) 2.895 1.846 ( 0.000 0.000 -8.089) 8.089 1.900 ( 0.000 0.000 -2.590) 2.590 2.014 ( 0.000 0.000 1.817) 1.817 2.074 ( 0.000 0.000 -3.489) 3.489 2.075 ( 0.000 0.000 5.970) 5.970 2.127 ( 0.000 0.000 3.785) 3.785 2.140 ( 0.000 0.000 6.516) 6.516 2.152 ( 0.000 0.000 -2.897) 2.897 2.208 ( 0.000 0.000 -4.182) 4.182 2.274 ( 0.000 0.000 -6.390) 6.390 2.324 ( 0.000 0.000 0.797) 0.797 2.351 ( 0.000 0.000 -2.616) 2.616 2.794 ( 0.000 0.000 5.283) 5.283 2.871 ( 0.000 0.000 -2.683) 2.683 3.097 ( 0.000 0.000 0.368) 0.368 3.107 ( 0.000 0.000 -0.819) 0.819 3.291 ( 0.000 0.000 1.359) 1.359 3.293 ( 0.000 0.000 3.065) 3.065 3.318 ( 0.000 0.000 -1.340) 1.340 3.346 ( 0.000 0.000 -2.363) 2.363 3.377 ( 0.000 0.000 1.374) 1.374 3.403 ( 0.000 0.000 -1.155) 1.155 3.544 ( 0.000 0.000 -0.011) 0.011 3.547 ( 0.000 0.000 -0.291) 0.291 3.818 ( 0.000 0.000 8.696) 8.696 3.968 ( 0.000 0.000 -6.675) 6.675 9.231 ( 0.000 0.000 12.815) 12.815 9.483 ( 0.000 0.000 -12.338) 12.338 9.495 ( 0.000 0.000 14.214) 14.214 9.720 ( 0.000 0.000 -7.264) 7.264 10.185 ( 0.000 0.000 -2.954) 2.954 10.217 ( 0.000 0.000 -5.040) 5.040 10.634 ( 0.000 0.000 4.565) 4.565 10.722 ( 0.000 0.000 -4.265) 4.265 10.891 ( 0.000 0.000 9.617) 9.617 11.049 ( 0.000 0.000 4.976) 4.976 11.072 ( 0.000 0.000 -8.659) 8.659 11.134 ( 0.000 0.000 -3.663) 3.663 18.502 ( 0.000 0.000 4.093) 4.093 18.587 ( 0.000 0.000 -4.403) 4.403 18.841 ( 0.000 0.000 3.448) 3.448 18.877 ( 0.000 0.000 -0.442) 0.442 19.113 ( 0.000 0.000 1.903) 1.903 19.153 ( 0.000 0.000 -2.088) 2.088 19.189 ( 0.000 0.000 3.405) 3.405 19.304 ( 0.000 0.000 -7.915) 7.915 20.262 ( 0.000 0.000 12.664) 12.664 20.516 ( 0.000 0.000 -12.658) 12.658 20.699 ( 0.000 0.000 1.876) 1.876 20.733 ( 0.000 0.000 -1.216) 1.216 20.832 ( 0.000 0.000 0.933) 0.933 20.848 ( 0.000 0.000 -0.685) 0.685 20.973 ( 0.000 0.000 0.615) 0.615 20.991 ( 0.000 0.000 -1.185) 1.185 21.071 ( 0.000 0.000 2.030) 2.030 21.109 ( 0.000 0.000 -1.776) 1.776 21.485 ( 0.000 0.000 2.616) 2.616 21.524 ( 0.000 0.000 -1.522) 1.522 43.619 ( 0.000 0.000 4.634) 4.634 43.723 ( 0.000 0.000 -5.975) 5.975 44.103 ( 0.000 0.000 2.067) 2.067 44.132 ( 0.000 0.000 -1.047) 1.047 44.379 ( 0.000 0.000 3.613) 3.613 44.455 ( 0.000 0.000 -4.074) 4.074 44.560 ( 0.000 0.000 0.404) 0.404 44.569 ( 0.000 0.000 -0.450) 0.450 44.596 ( 0.000 0.000 0.095) 0.095 44.597 ( 0.000 0.000 -0.031) 0.031 45.076 ( 0.000 0.000 4.420) 4.420 45.155 ( 0.000 0.000 -3.614) 3.614 46.480 ( 0.000 0.000 2.173) 2.173 46.524 ( 0.000 0.000 -2.324) 2.324 46.619 ( 0.000 0.000 0.351) 0.351 46.626 ( 0.000 0.000 -0.342) 0.342 ======================= Grid point 127 (42/60) ======================= q-point: ( 0.17 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.712 ( 2.559 0.000 15.370) 15.582 0.831 ( 8.133 0.000 15.790) 17.761 0.993 ( 0.650 0.000 -12.962) 12.978 1.135 ( 5.107 0.000 -15.517) 16.336 1.378 ( 12.699 0.000 21.962) 25.369 1.664 ( -5.967 0.000 3.547) 6.941 1.673 ( -4.274 0.000 2.286) 4.847 1.728 ( 0.658 0.000 -4.883) 4.927 1.742 ( -4.372 0.000 -4.448) 6.237 1.818 ( -1.591 0.000 -6.835) 7.018 1.862 ( 2.587 0.000 -0.373) 2.614 1.916 ( 1.553 0.000 -3.408) 3.745 1.949 ( -2.490 0.000 2.483) 3.516 2.036 ( 0.395 0.000 -6.846) 6.857 2.079 ( 0.420 0.000 6.145) 6.159 2.123 ( -0.632 0.000 3.353) 3.412 2.187 ( 3.357 0.000 1.657) 3.743 2.191 ( 2.397 0.000 -0.280) 2.413 2.244 ( 1.676 0.000 -3.127) 3.548 2.278 ( 0.271 0.000 -5.899) 5.905 2.339 ( 1.341 0.000 0.729) 1.526 2.362 ( 0.559 0.000 -2.216) 2.286 2.790 ( -2.897 0.000 2.018) 3.530 2.798 ( -5.441 0.000 0.821) 5.503 3.113 ( 1.440 0.000 0.306) 1.472 3.122 ( 1.380 0.000 -0.655) 1.528 3.284 ( -0.868 0.000 2.840) 2.970 3.291 ( 0.298 0.000 1.103) 1.143 3.309 ( -0.201 0.000 -0.014) 0.202 3.334 ( -1.201 0.000 -2.231) 2.534 3.383 ( 0.686 0.000 1.137) 1.328 3.421 ( 1.115 0.000 -1.924) 2.224 3.548 ( 0.257 0.000 0.883) 0.920 3.564 ( 1.901 0.000 -0.697) 2.025 3.798 ( -2.067 0.000 7.656) 7.931 3.930 ( -3.528 0.000 -5.769) 6.762 9.243 ( 1.143 0.000 13.140) 13.190 9.442 ( -2.278 0.000 5.467) 5.922 9.547 ( 3.199 0.000 -3.864) 5.016 9.732 ( 0.783 0.000 -9.312) 9.345 10.207 ( 2.124 0.000 -1.187) 2.433 10.250 ( 2.794 0.000 -4.597) 5.380 10.598 ( -3.059 0.000 2.819) 4.159 10.626 ( -5.168 0.000 0.501) 5.192 11.028 ( 8.815 0.000 3.970) 9.668 11.060 ( 0.993 0.000 4.235) 4.350 11.129 ( 4.562 0.000 -5.820) 7.395 11.132 ( -0.148 0.000 -3.125) 3.129 18.524 ( 2.021 0.000 3.793) 4.297 18.536 ( -16.641 0.000 9.620) 19.222 18.602 ( 1.333 0.000 -4.007) 4.223 18.664 ( -12.895 0.000 -4.015) 13.506 19.086 ( -2.428 0.000 1.807) 3.026 19.125 ( -2.555 0.000 -2.087) 3.299 19.138 ( -7.865 0.000 10.093) 12.796 19.341 ( -5.832 0.000 -10.739) 12.220 20.232 ( 2.186 0.000 12.642) 12.829 20.467 ( -0.526 0.000 -11.127) 11.139 20.662 ( 1.989 0.000 3.612) 4.123 20.751 ( 2.237 0.000 -5.619) 6.048 20.841 ( 0.842 0.000 0.933) 1.256 20.857 ( 0.777 0.000 -0.634) 1.003 21.066 ( -0.447 0.000 1.827) 1.881 21.100 ( -0.794 0.000 -1.626) 1.810 21.201 ( 15.431 0.000 6.125) 16.602 21.350 ( 17.331 0.000 -9.454) 19.741 21.520 ( 3.164 0.000 2.723) 4.174 21.575 ( 5.522 0.000 -3.588) 6.586 43.631 ( 1.091 0.000 4.367) 4.501 43.722 ( -0.115 0.000 -4.757) 4.758 44.077 ( -1.458 0.000 3.793) 4.064 44.129 ( -1.018 0.000 -1.596) 1.894 44.466 ( 7.437 0.000 1.955) 7.690 44.520 ( 6.291 0.000 -3.403) 7.152 44.563 ( 0.193 0.000 0.373) 0.420 44.570 ( 0.133 0.000 -0.422) 0.442 44.595 ( -0.146 0.000 0.100) 0.177 44.596 ( -0.131 0.000 -0.035) 0.135 45.043 ( -2.925 0.000 4.982) 5.777 45.149 ( -1.431 0.000 -6.120) 6.285 46.489 ( 0.793 0.000 2.056) 2.204 46.532 ( 0.628 0.000 -2.275) 2.360 46.599 ( -1.474 0.000 1.045) 1.806 46.616 ( -0.814 0.000 -0.738) 1.098 ======================= Grid point 128 (43/60) ======================= q-point: ( 0.33 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.851 ( 9.794 0.000 8.012) 12.654 1.039 ( 3.337 0.000 -10.639) 11.150 1.042 ( 11.446 0.000 11.420) 16.168 1.275 ( 8.011 0.000 -12.491) 14.840 1.501 ( -9.467 0.000 5.383) 10.890 1.512 ( -7.116 0.000 2.152) 7.434 1.532 ( -6.122 0.000 1.780) 6.376 1.618 ( -7.313 0.000 -6.622) 9.866 1.756 ( 8.042 0.000 7.805) 11.207 1.838 ( 1.825 0.000 3.113) 3.609 1.903 ( 0.937 0.000 -1.673) 1.917 1.935 ( 0.972 0.000 -3.810) 3.932 1.989 ( 6.058 0.000 5.274) 8.032 2.090 ( 0.559 0.000 5.808) 5.835 2.113 ( -0.491 0.000 3.830) 3.862 2.137 ( 5.878 0.000 -5.067) 7.760 2.238 ( 1.986 0.000 -1.551) 2.520 2.251 ( 1.693 0.000 -1.961) 2.590 2.281 ( -0.114 0.000 -4.671) 4.673 2.285 ( 5.048 0.000 -5.850) 7.727 2.362 ( -0.141 0.000 -0.604) 0.620 2.365 ( 0.580 0.000 -0.698) 0.907 2.589 ( -11.829 0.000 6.092) 13.305 2.710 ( -7.100 0.000 -5.550) 9.012 3.149 ( 1.880 0.000 0.611) 1.977 3.161 ( 2.068 0.000 -0.532) 2.135 3.261 ( -1.159 0.000 2.011) 2.321 3.299 ( -2.062 0.000 -1.798) 2.735 3.310 ( 1.472 0.000 1.861) 2.372 3.325 ( 1.378 0.000 0.989) 1.696 3.408 ( 1.455 0.000 1.730) 2.261 3.434 ( 0.143 0.000 -0.415) 0.438 3.563 ( 1.549 0.000 2.638) 3.059 3.621 ( 3.331 0.000 -3.102) 4.552 3.731 ( -3.973 0.000 5.721) 6.965 3.835 ( -5.313 0.000 -4.862) 7.202 9.279 ( 2.303 0.000 13.501) 13.696 9.391 ( -2.640 0.000 10.533) 10.859 9.620 ( 3.719 0.000 -9.539) 10.238 9.734 ( -0.937 0.000 -12.368) 12.403 10.266 ( 3.211 0.000 0.887) 3.331 10.307 ( 2.067 0.000 -2.903) 3.563 10.533 ( -2.244 0.000 2.077) 3.058 10.550 ( -2.567 0.000 0.506) 2.616 11.086 ( 1.346 0.000 2.389) 2.743 11.126 ( -0.475 0.000 -1.725) 1.790 11.186 ( 5.798 0.000 1.560) 6.004 11.221 ( 3.590 0.000 -1.995) 4.107 18.349 ( -1.688 0.000 9.151) 9.305 18.478 ( -4.885 0.000 -3.917) 6.262 18.579 ( 3.056 0.000 2.738) 4.104 18.632 ( 1.227 0.000 -2.527) 2.809 18.930 ( -9.436 0.000 8.062) 12.411 19.028 ( -2.529 0.000 1.148) 2.777 19.059 ( -3.377 0.000 -1.855) 3.853 19.087 ( -14.447 0.000 -7.481) 16.269 20.348 ( 6.088 0.000 6.828) 9.148 20.465 ( -0.390 0.000 -4.227) 4.245 20.752 ( 4.883 0.000 -0.291) 4.892 20.805 ( 2.238 0.000 -4.909) 5.395 20.863 ( 1.080 0.000 0.823) 1.358 20.874 ( 0.714 0.000 -0.329) 0.786 21.056 ( -0.296 0.000 1.116) 1.155 21.079 ( -1.136 0.000 -1.116) 1.593 21.461 ( 9.150 0.000 5.853) 10.862 21.568 ( 6.310 0.000 -3.783) 7.357 21.593 ( 3.462 0.000 3.202) 4.716 21.705 ( 3.722 0.000 -8.257) 9.057 43.660 ( 1.669 0.000 3.414) 3.800 43.715 ( -0.605 0.000 -1.814) 1.912 44.056 ( -0.459 0.000 2.574) 2.614 44.095 ( -1.905 0.000 -1.259) 2.284 44.568 ( 0.298 0.000 0.269) 0.402 44.574 ( 0.129 0.000 -0.303) 0.329 44.591 ( -0.188 0.000 0.111) 0.219 44.592 ( -0.189 0.000 -0.061) 0.199 44.639 ( 8.669 0.000 2.517) 9.027 44.702 ( 10.387 0.000 -3.807) 11.063 44.955 ( -5.612 0.000 5.041) 7.544 45.074 ( -5.802 0.000 -7.229) 9.269 46.507 ( 0.857 0.000 1.413) 1.653 46.538 ( -0.359 0.000 -1.528) 1.569 46.581 ( 0.126 0.000 0.856) 0.865 46.601 ( -0.494 0.000 -1.044) 1.155 ======================= Grid point 129 (44/60) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( -5.851 0.000 -0.963) 5.930 1.042 ( 5.851 0.000 -0.963) 5.930 1.282 ( -11.353 0.000 7.897) 13.830 1.282 ( 11.353 0.000 7.897) 13.830 1.416 ( -1.914 0.000 -1.782) 2.615 1.416 ( 1.914 0.000 -1.782) 2.615 1.450 ( -8.554 0.000 -9.315) 12.647 1.450 ( 8.554 0.000 -9.315) 12.647 1.851 ( -1.063 0.000 4.875) 4.989 1.851 ( 1.063 0.000 4.875) 4.989 1.936 ( -1.122 0.000 -3.326) 3.510 1.936 ( 1.122 0.000 -3.326) 3.510 2.102 ( -0.566 0.000 4.848) 4.881 2.102 ( 0.566 0.000 4.848) 4.881 2.164 ( -5.320 0.000 4.321) 6.854 2.164 ( 5.320 0.000 4.321) 6.854 2.269 ( -1.016 0.000 -3.132) 3.293 2.269 ( 1.016 0.000 -3.132) 3.293 2.298 ( -6.275 0.000 4.941) 7.986 2.298 ( 6.275 0.000 4.941) 7.986 2.367 ( -1.037 0.000 -0.810) 1.316 2.367 ( 1.037 0.000 -0.810) 1.316 2.521 ( -9.492 0.000 -9.813) 13.653 2.521 ( 9.492 0.000 -9.813) 13.653 3.181 ( -0.713 0.000 0.654) 0.968 3.181 ( 0.713 0.000 0.654) 0.968 3.258 ( -1.373 0.000 -0.498) 1.461 3.258 ( 1.373 0.000 -0.498) 1.461 3.337 ( -0.571 0.000 2.098) 2.175 3.337 ( 0.571 0.000 2.098) 2.175 3.430 ( -0.554 0.000 1.146) 1.273 3.430 ( 0.554 0.000 1.146) 1.273 3.623 ( -3.799 0.000 3.355) 5.069 3.623 ( 3.799 0.000 3.355) 5.069 3.726 ( -4.578 0.000 -3.700) 5.886 3.726 ( 4.578 0.000 -3.700) 5.886 9.333 ( -2.806 0.000 12.906) 13.207 9.333 ( 2.806 0.000 12.906) 13.207 9.692 ( -2.968 0.000 -12.440) 12.789 9.692 ( 2.968 0.000 -12.440) 12.789 10.317 ( -1.219 0.000 -0.277) 1.250 10.317 ( 1.219 0.000 -0.277) 1.250 10.516 ( -0.542 0.000 1.077) 1.206 10.516 ( 0.542 0.000 1.077) 1.206 11.111 ( -1.016 0.000 0.204) 1.036 11.111 ( 1.016 0.000 0.204) 1.036 11.254 ( -0.739 0.000 0.160) 0.756 11.254 ( 0.739 0.000 0.160) 0.756 18.398 ( -4.216 0.000 3.565) 5.521 18.398 ( 4.216 0.000 3.565) 5.521 18.632 ( -1.507 0.000 0.382) 1.555 18.632 ( 1.507 0.000 0.382) 1.555 18.864 ( -4.808 0.000 -1.234) 4.964 18.864 ( 4.808 0.000 -1.234) 4.964 19.008 ( -0.938 0.000 -0.630) 1.130 19.008 ( 0.938 0.000 -0.630) 1.130 20.437 ( -2.568 0.000 1.389) 2.920 20.437 ( 2.568 0.000 1.389) 2.920 20.819 ( -1.224 0.000 -2.720) 2.983 20.819 ( 1.224 0.000 -2.720) 2.983 20.879 ( -0.341 0.000 0.344) 0.485 20.879 ( 0.341 0.000 0.344) 0.485 21.059 ( -0.611 0.000 -0.099) 0.619 21.059 ( 0.611 0.000 -0.099) 0.619 21.587 ( -2.999 0.000 4.669) 5.549 21.587 ( 2.999 0.000 4.669) 5.549 21.695 ( -3.948 0.000 -5.654) 6.896 21.695 ( 3.948 0.000 -5.654) 6.896 43.694 ( -1.423 0.000 1.372) 1.977 43.694 ( 1.423 0.000 1.372) 1.977 44.062 ( -1.066 0.000 0.088) 1.070 44.062 ( 1.066 0.000 0.088) 1.070 44.573 ( -0.174 0.000 0.021) 0.175 44.573 ( 0.174 0.000 0.021) 0.175 44.589 ( -0.073 0.000 -0.013) 0.074 44.589 ( 0.073 0.000 -0.013) 0.074 44.813 ( -7.816 0.000 4.299) 8.920 44.813 ( 7.816 0.000 4.299) 8.920 44.914 ( -9.364 0.000 -5.846) 11.039 44.914 ( 9.364 0.000 -5.846) 11.039 46.524 ( -0.794 0.000 0.199) 0.819 46.524 ( 0.794 0.000 0.199) 0.819 46.592 ( -0.540 0.000 -0.506) 0.740 46.592 ( 0.540 0.000 -0.506) 0.740 ======================= Grid point 133 (45/60) ======================= q-point: ( 0.00 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.808 ( 0.000 8.514 14.011) 16.395 0.828 ( 0.000 7.943 15.270) 17.212 1.067 ( 0.000 6.256 -11.108) 12.749 1.133 ( 0.000 4.699 -15.220) 15.929 1.382 ( 0.000 14.504 22.555) 26.816 1.722 ( 0.000 0.799 5.811) 5.866 1.745 ( 0.000 2.247 -6.843) 7.202 1.759 ( 0.000 1.410 1.882) 2.351 1.789 ( 0.000 1.750 -5.655) 5.920 1.861 ( 0.000 2.253 3.257) 3.961 1.886 ( 0.000 3.938 -12.320) 12.934 1.912 ( 0.000 0.825 -1.481) 1.695 1.980 ( 0.000 -0.318 -0.279) 0.422 2.014 ( 0.000 -3.376 -2.710) 4.329 2.091 ( 0.000 -0.571 2.530) 2.593 2.102 ( 0.000 -1.818 1.577) 2.407 2.156 ( 0.000 2.062 6.198) 6.532 2.186 ( 0.000 0.908 0.432) 1.005 2.242 ( 0.000 2.719 -3.365) 4.326 2.284 ( 0.000 -0.028 -4.211) 4.211 2.293 ( 0.000 -2.085 -0.177) 2.092 2.322 ( 0.000 -2.590 -2.792) 3.808 2.749 ( 0.000 -3.152 4.040) 5.124 2.823 ( 0.000 -2.826 -3.548) 4.535 3.174 ( 0.000 5.894 2.330) 6.338 3.212 ( 0.000 6.528 -1.218) 6.641 3.255 ( 0.000 -2.464 2.689) 3.647 3.291 ( 0.000 -0.393 1.044) 1.115 3.303 ( 0.000 -2.402 -2.223) 3.272 3.311 ( 0.000 -1.685 -0.911) 1.916 3.401 ( 0.000 1.751 -0.360) 1.788 3.409 ( 0.000 -0.012 -0.705) 0.706 3.541 ( 0.000 -0.597 -0.086) 0.603 3.541 ( 0.000 -0.298 -0.130) 0.325 3.771 ( 0.000 -4.046 7.756) 8.747 3.899 ( 0.000 -5.774 -5.115) 7.713 9.334 ( 0.000 8.667 11.183) 14.148 9.559 ( 0.000 6.055 -11.421) 12.927 9.604 ( 0.000 9.228 13.821) 16.619 9.829 ( 0.000 9.733 -7.430) 12.245 10.194 ( 0.000 0.763 -0.557) 0.944 10.260 ( 0.000 3.710 -5.838) 6.917 10.655 ( 0.000 1.949 4.704) 5.092 10.753 ( 0.000 2.923 -4.991) 5.784 10.855 ( 0.000 -0.991 8.161) 8.221 11.002 ( 0.000 -2.992 -6.549) 7.200 11.141 ( 0.000 6.550 5.746) 8.713 11.248 ( 0.000 6.947 -5.191) 8.673 18.319 ( 0.000 -10.220 9.955) 14.267 18.489 ( 0.000 -6.967 -7.707) 10.389 18.893 ( 0.000 2.136 2.338) 3.167 18.909 ( 0.000 2.382 0.156) 2.387 19.199 ( 0.000 9.190 2.147) 9.438 19.249 ( 0.000 9.459 -2.861) 9.882 19.317 ( 0.000 6.798 4.524) 8.166 19.427 ( 0.000 7.782 -6.316) 10.022 20.172 ( 0.000 -7.790 10.932) 13.423 20.382 ( 0.000 -10.559 -9.899) 14.473 20.585 ( 0.000 -7.458 7.038) 10.255 20.728 ( 0.000 0.479 -5.088) 5.110 20.741 ( 0.000 -4.379 0.607) 4.421 20.790 ( 0.000 -1.951 -2.579) 3.234 21.053 ( 0.000 8.679 -0.537) 8.696 21.064 ( 0.000 7.197 -2.163) 7.515 21.231 ( 0.000 7.032 1.949) 7.297 21.276 ( 0.000 6.934 -2.926) 7.526 21.469 ( 0.000 -0.566 2.785) 2.842 21.514 ( 0.000 -0.068 -1.990) 1.991 43.614 ( 0.000 -0.321 4.214) 4.226 43.709 ( 0.000 -1.149 -5.494) 5.612 44.080 ( 0.000 -2.194 2.016) 2.980 44.107 ( 0.000 -3.490 -0.609) 3.543 44.178 ( 0.000 -12.512 6.160) 13.947 44.276 ( 0.000 -12.691 -4.099) 13.336 44.386 ( 0.000 -7.031 3.360) 7.793 44.438 ( 0.000 -6.015 -2.017) 6.344 44.733 ( 0.000 9.599 -0.017) 9.599 44.736 ( 0.000 10.042 -0.379) 10.049 45.338 ( 0.000 17.140 6.246) 18.242 45.490 ( 0.000 19.097 -9.966) 21.541 46.472 ( 0.000 -0.721 1.943) 2.073 46.512 ( 0.000 -1.168 -2.045) 2.355 46.573 ( 0.000 -3.790 0.770) 3.867 46.585 ( 0.000 -3.539 -0.523) 3.578 ======================= Grid point 134 (46/60) ======================= q-point: ( 0.17 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.809 ( 1.897 8.507 12.980) 15.635 0.910 ( 7.118 7.051 12.803) 16.257 1.066 ( 0.572 6.127 -11.227) 12.803 1.189 ( 5.076 4.629 -14.005) 15.599 1.516 ( 10.266 12.186 18.628) 24.513 1.688 ( -3.950 1.141 3.350) 5.304 1.702 ( -5.561 2.374 3.679) 7.078 1.748 ( -2.625 0.235 -1.935) 3.270 1.751 ( -1.656 1.485 -2.883) 3.642 1.849 ( -2.048 0.183 1.089) 2.327 1.875 ( 0.034 1.278 -4.959) 5.121 1.925 ( 1.494 2.935 -7.367) 8.069 1.957 ( -0.474 1.568 2.772) 3.220 2.040 ( 2.297 0.460 -5.197) 5.701 2.066 ( 0.862 -0.133 1.795) 1.996 2.095 ( -0.549 -1.576 0.745) 1.828 2.189 ( 2.216 -0.743 1.409) 2.729 2.221 ( 1.489 0.762 -1.952) 2.571 2.241 ( 1.498 1.547 0.235) 2.166 2.306 ( 0.943 0.175 -2.546) 2.720 2.311 ( 1.576 -1.527 -1.126) 2.466 2.335 ( 0.769 -1.706 -2.210) 2.896 2.763 ( -0.029 -2.123 1.766) 2.762 2.778 ( -4.561 -1.381 0.036) 4.766 3.166 ( -0.595 3.874 1.490) 4.193 3.191 ( -1.075 4.870 -1.172) 5.123 3.254 ( 0.275 -1.601 1.995) 2.573 3.279 ( -0.899 -1.565 -0.101) 1.807 3.309 ( 0.027 -0.844 -0.132) 0.854 3.313 ( 0.609 -0.792 -1.202) 1.564 3.390 ( -0.286 0.315 1.163) 1.239 3.424 ( 0.562 0.039 -1.794) 1.881 3.544 ( 0.467 -0.387 1.057) 1.219 3.562 ( 1.793 -0.239 -0.704) 1.941 3.754 ( -1.778 -3.771 6.819) 7.993 3.869 ( -2.842 -5.120 -4.825) 7.588 9.348 ( 1.361 8.996 11.548) 14.702 9.535 ( -1.733 7.728 1.962) 8.160 9.641 ( 2.905 8.002 0.211) 8.516 9.838 ( 0.496 9.297 -9.537) 13.328 10.232 ( 3.585 2.256 0.958) 4.343 10.301 ( 3.524 4.366 -5.072) 7.563 10.622 ( -2.875 2.436 3.130) 4.899 10.663 ( -5.060 3.756 -0.458) 6.318 10.957 ( 6.222 -2.910 3.061) 7.520 11.032 ( 2.602 -3.601 -3.959) 5.950 11.163 ( 1.722 5.440 4.535) 7.289 11.251 ( 0.189 5.998 -4.451) 7.471 18.315 ( -0.394 -7.756 10.535) 13.088 18.491 ( -0.199 -5.723 -7.790) 9.668 18.737 ( -9.206 7.203 2.262) 11.906 18.764 ( -8.232 5.114 -0.309) 9.696 19.141 ( -8.830 2.745 7.109) 11.664 19.177 ( -4.167 7.510 1.015) 8.649 19.248 ( -5.084 8.213 1.088) 9.720 19.380 ( -8.211 3.105 -10.007) 13.311 20.241 ( 6.403 -0.006 11.203) 12.904 20.448 ( 5.413 -5.436 -9.662) 12.337 20.492 ( -0.553 -9.096 5.608) 10.700 20.606 ( -2.205 -2.485 -5.808) 6.691 20.944 ( 7.736 -1.495 1.468) 8.015 20.961 ( 5.307 3.435 -0.284) 6.328 21.066 ( 1.201 6.747 0.599) 6.879 21.104 ( 2.075 3.212 -3.013) 4.868 21.290 ( 6.237 4.319 3.338) 8.288 21.375 ( 8.248 0.513 -5.468) 9.910 21.505 ( 3.286 -0.586 2.722) 4.307 21.566 ( 5.267 -0.139 -4.170) 6.720 43.624 ( 0.983 -0.432 3.953) 4.096 43.707 ( -0.134 -1.173 -4.387) 4.543 44.030 ( -2.529 -4.560 3.978) 6.559 44.078 ( -2.282 -5.096 -0.941) 5.662 44.266 ( 5.540 -10.506 1.976) 12.040 44.315 ( 3.052 -11.360 -2.682) 12.065 44.422 ( 2.881 -6.705 2.389) 7.679 44.460 ( 1.797 -5.710 -1.507) 6.173 44.759 ( 2.837 10.392 0.906) 10.811 44.781 ( 4.264 10.904 -1.328) 11.784 45.290 ( -4.430 16.356 6.257) 18.063 45.438 ( -4.813 17.589 -9.331) 20.485 46.479 ( 0.579 -0.906 1.813) 2.108 46.517 ( 0.354 -1.387 -2.030) 2.484 46.562 ( -0.679 -3.046 1.075) 3.301 46.580 ( -0.376 -3.121 -0.779) 3.239 ======================= Grid point 135 (47/60) ======================= q-point: ( 0.33 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( 7.931 6.086 7.657) 12.593 1.070 ( 5.386 4.361 -2.972) 7.540 1.132 ( 7.647 6.176 3.792) 10.536 1.325 ( 7.563 4.107 -11.265) 14.176 1.536 ( -7.488 3.152 2.763) 8.581 1.553 ( -8.910 2.912 3.902) 10.153 1.575 ( -6.703 3.478 -0.829) 7.596 1.653 ( -6.303 2.341 -5.581) 8.738 1.810 ( 5.617 3.898 6.138) 9.188 1.855 ( 2.062 1.900 4.740) 5.507 1.880 ( 1.299 -1.733 -1.420) 2.590 1.938 ( 0.022 1.335 -2.564) 2.891 2.002 ( 6.006 0.835 6.656) 9.004 2.064 ( 0.859 -1.280 1.643) 2.253 2.087 ( 0.546 -0.946 1.106) 1.555 2.184 ( 6.016 3.269 -3.764) 7.813 2.234 ( 1.889 -0.658 0.623) 2.095 2.237 ( 0.966 -0.407 -1.030) 1.469 2.305 ( 2.369 0.485 -1.759) 2.990 2.322 ( 0.583 0.563 -2.474) 2.604 2.336 ( 0.980 -1.757 -2.230) 3.004 2.354 ( 3.223 1.665 -4.571) 5.836 2.608 ( -10.687 1.729 5.910) 12.334 2.716 ( -5.632 0.412 -4.703) 7.349 3.166 ( 0.720 0.866 0.916) 1.452 3.186 ( 0.330 2.042 -1.152) 2.368 3.258 ( -0.467 -0.199 0.767) 0.920 3.267 ( -0.206 -1.317 0.021) 1.333 3.320 ( 1.369 -0.001 1.187) 1.812 3.336 ( 1.630 0.414 0.266) 1.702 3.395 ( 0.593 -1.281 1.855) 2.331 3.426 ( -0.372 -0.728 -0.774) 1.126 3.559 ( 1.225 -0.410 2.571) 2.877 3.610 ( 2.734 -1.083 -2.582) 3.913 3.695 ( -3.705 -3.135 5.073) 7.021 3.787 ( -4.811 -4.139 -4.373) 7.708 9.389 ( 2.481 9.607 12.077) 15.630 9.495 ( -2.186 9.060 9.155) 13.064 9.712 ( 3.757 7.803 -7.834) 11.678 9.833 ( -1.259 8.513 -12.055) 14.812 10.328 ( 5.054 5.408 1.891) 7.640 10.379 ( 3.291 6.079 -2.999) 7.535 10.556 ( -2.878 2.447 1.885) 4.222 10.575 ( -3.570 2.917 0.091) 4.611 11.075 ( 4.868 -1.705 1.223) 5.301 11.096 ( 3.177 -2.619 -0.980) 4.232 11.194 ( 1.024 1.055 2.560) 2.952 11.246 ( -0.921 2.282 -2.633) 3.604 18.326 ( 2.309 -1.303 9.097) 9.476 18.465 ( -1.980 -0.604 -4.542) 4.991 18.653 ( -0.007 5.133 1.392) 5.318 18.683 ( 0.975 3.676 -1.758) 4.190 18.917 ( -10.598 -0.077 7.656) 13.074 19.047 ( -10.043 0.784 -4.198) 10.913 19.130 ( -5.252 5.937 0.472) 7.941 19.170 ( -7.603 7.358 -4.297) 11.420 20.384 ( 5.838 3.140 7.164) 9.761 20.478 ( 0.071 -0.439 0.105) 0.456 20.590 ( 5.112 -8.071 -3.226) 10.083 20.623 ( 2.264 -6.690 -4.270) 8.254 21.013 ( 1.876 6.045 1.051) 6.416 21.035 ( 1.490 6.645 -1.187) 6.913 21.088 ( 0.708 3.653 1.338) 3.954 21.117 ( -0.386 3.841 -1.496) 4.140 21.450 ( 7.467 -1.037 4.033) 8.550 21.524 ( 5.722 -3.978 -2.604) 7.440 21.582 ( 3.485 -0.652 2.557) 4.372 21.676 ( 3.027 -2.153 -7.031) 7.952 43.651 ( 1.532 -0.659 3.054) 3.480 43.701 ( -0.545 -1.114 -1.719) 2.119 43.995 ( -0.809 -5.133 2.429) 5.736 44.030 ( -2.129 -5.657 -0.858) 6.105 44.359 ( 3.091 -10.570 0.104) 11.013 44.374 ( 2.132 -10.602 -1.262) 10.888 44.479 ( 2.194 -5.385 1.041) 5.907 44.496 ( 1.262 -4.834 -0.596) 5.031 44.852 ( 5.986 11.404 2.688) 13.157 44.912 ( 7.890 11.640 -3.340) 14.454 45.171 ( -6.561 14.788 5.831) 17.197 45.303 ( -7.918 15.045 -7.672) 18.652 46.491 ( 0.459 -1.516 1.080) 1.917 46.514 ( -0.645 -2.168 -1.081) 2.506 46.563 ( 0.718 -1.556 0.431) 1.767 46.577 ( 0.096 -2.100 -0.809) 2.252 ======================= Grid point 136 (48/60) ======================= q-point: (-0.50 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.077 ( -5.253 3.519 -0.218) 6.326 1.077 ( 5.253 3.519 -0.218) 6.326 1.339 ( -10.622 4.499 6.940) 13.462 1.339 ( 10.622 4.499 6.940) 13.462 1.448 ( -2.540 3.428 -2.504) 4.947 1.448 ( 2.540 3.428 -2.504) 4.947 1.508 ( -6.385 4.162 -7.751) 10.870 1.508 ( 6.385 4.162 -7.751) 10.870 1.858 ( -0.877 -0.153 3.712) 3.818 1.858 ( 0.877 -0.153 3.712) 3.818 1.927 ( -1.285 0.333 -1.547) 2.038 1.927 ( 1.285 0.333 -1.547) 2.038 2.067 ( -0.663 -2.252 0.489) 2.398 2.067 ( 0.663 -2.252 0.489) 2.398 2.203 ( -4.191 2.460 5.380) 7.250 2.203 ( 4.191 2.460 5.380) 7.250 2.272 ( -0.633 0.481 -0.892) 1.195 2.272 ( 0.633 0.481 -0.892) 1.195 2.320 ( -1.703 -0.901 -0.389) 1.965 2.320 ( 1.703 -0.901 -0.389) 1.965 2.365 ( -6.103 2.409 4.373) 7.885 2.365 ( 6.103 2.409 4.373) 7.885 2.547 ( -9.328 2.421 -9.311) 13.400 2.547 ( 9.328 2.421 -9.311) 13.400 3.185 ( -0.700 0.068 0.087) 0.708 3.185 ( 0.700 0.068 0.087) 0.708 3.256 ( -0.506 0.137 -0.135) 0.541 3.256 ( 0.506 0.137 -0.135) 0.541 3.354 ( -0.729 1.077 2.236) 2.587 3.354 ( 0.729 1.077 2.236) 2.587 3.409 ( -0.920 -1.917 0.707) 2.240 3.409 ( 0.920 -1.917 0.707) 2.240 3.607 ( -3.391 -1.349 3.090) 4.782 3.607 ( 3.391 -1.349 3.090) 4.782 3.689 ( -4.151 -3.241 -3.517) 6.333 3.689 ( 4.151 -3.241 -3.517) 6.333 9.444 ( -2.651 9.761 11.733) 15.491 9.444 ( 2.651 9.761 11.733) 15.491 9.786 ( -3.138 8.082 -11.544) 14.437 9.786 ( 3.138 8.082 -11.544) 14.437 10.406 ( -1.465 8.052 -0.178) 8.186 10.406 ( 1.465 8.052 -0.178) 8.186 10.525 ( -0.494 0.966 0.972) 1.457 10.525 ( 0.494 0.966 0.972) 1.457 11.136 ( -0.396 2.003 0.445) 2.090 11.136 ( 0.396 2.003 0.445) 2.090 11.214 ( -1.589 -3.559 -0.146) 3.900 11.214 ( 1.589 -3.559 -0.146) 3.900 18.405 ( -4.171 0.833 3.496) 5.506 18.405 ( 4.171 0.833 3.496) 5.506 18.698 ( -3.157 5.223 1.497) 6.284 18.698 ( 3.157 5.223 1.497) 6.284 18.836 ( -6.551 -1.810 -2.975) 7.419 18.836 ( 6.551 -1.810 -2.975) 7.419 19.085 ( -1.030 6.011 -0.538) 6.122 19.085 ( 1.030 6.011 -0.538) 6.122 20.462 ( -1.920 2.156 2.991) 4.157 20.462 ( 1.920 2.156 2.991) 4.157 20.649 ( -0.493 -7.463 -3.204) 8.137 20.649 ( 0.493 -7.463 -3.204) 8.137 21.041 ( -0.737 7.123 0.113) 7.162 21.041 ( 0.737 7.123 0.113) 7.162 21.102 ( -0.791 3.774 -0.201) 3.861 21.102 ( 0.791 3.774 -0.201) 3.861 21.559 ( -2.495 -2.578 3.363) 4.918 21.559 ( 2.495 -2.578 3.363) 4.918 21.663 ( -3.628 -2.327 -4.489) 6.223 21.663 ( 3.628 -2.327 -4.489) 6.223 43.682 ( -1.295 -0.915 1.175) 1.974 43.682 ( 1.295 -0.915 1.175) 1.974 43.997 ( -0.910 -5.413 0.238) 5.495 43.997 ( 0.910 -5.413 0.238) 5.495 44.393 ( -0.300 -10.457 -0.553) 10.476 44.393 ( 0.300 -10.457 -0.553) 10.476 44.506 ( -0.355 -4.363 0.159) 4.380 44.506 ( 0.355 -4.363 0.159) 4.380 44.987 ( -5.616 11.180 2.821) 12.825 44.987 ( 5.616 11.180 2.821) 12.825 45.130 ( -7.409 14.341 -3.831) 16.590 45.130 ( 7.409 14.341 -3.831) 16.590 46.500 ( -0.560 -2.018 -0.009) 2.094 46.500 ( 0.560 -2.018 -0.009) 2.094 46.576 ( -0.328 -1.426 -0.312) 1.496 46.576 ( 0.328 -1.426 -0.312) 1.496 ======================= Grid point 140 (49/60) ======================= q-point: ( 0.00 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.037 ( 0.000 12.269 9.668) 15.621 1.052 ( 0.000 12.469 9.791) 15.854 1.231 ( 0.000 8.967 -9.120) 12.790 1.267 ( 0.000 7.841 -11.202) 13.674 1.726 ( 0.000 3.643 3.548) 5.085 1.726 ( 0.000 -1.736 0.801) 1.912 1.754 ( 0.000 2.672 3.336) 4.274 1.769 ( 0.000 10.806 12.809) 16.758 1.785 ( 0.000 -2.497 -0.774) 2.614 1.907 ( 0.000 -0.715 0.981) 1.214 1.910 ( 0.000 1.123 1.032) 1.525 1.962 ( 0.000 -1.540 -0.039) 1.541 1.988 ( 0.000 -0.682 -2.136) 2.242 2.050 ( 0.000 2.384 -5.222) 5.740 2.069 ( 0.000 -0.466 1.799) 1.858 2.114 ( 0.000 8.990 -8.223) 12.183 2.174 ( 0.000 -2.177 2.979) 3.690 2.192 ( 0.000 0.262 1.884) 1.902 2.216 ( 0.000 -3.218 0.007) 3.218 2.257 ( 0.000 -2.275 -4.219) 4.793 2.309 ( 0.000 1.670 -1.741) 2.412 2.313 ( 0.000 3.780 -3.951) 5.468 2.688 ( 0.000 -2.506 2.942) 3.864 2.759 ( 0.000 -3.781 -3.774) 5.342 3.208 ( 0.000 -1.422 1.473) 2.048 3.231 ( 0.000 -2.985 -0.656) 3.057 3.268 ( 0.000 -0.947 0.226) 0.974 3.279 ( 0.000 -1.068 -0.866) 1.375 3.306 ( 0.000 4.841 3.452) 5.945 3.324 ( 0.000 2.593 1.086) 2.811 3.383 ( 0.000 -2.872 0.856) 2.997 3.438 ( 0.000 1.534 -4.340) 4.603 3.527 ( 0.000 -0.466 0.419) 0.627 3.534 ( 0.000 -0.335 -0.220) 0.401 3.674 ( 0.000 -4.323 5.317) 6.853 3.759 ( 0.000 -6.792 -3.260) 7.533 9.529 ( 0.000 8.149 6.671) 10.531 9.677 ( 0.000 4.055 -8.166) 9.118 9.831 ( 0.000 10.886 12.446) 16.535 10.060 ( 0.000 8.120 -10.522) 13.291 10.244 ( 0.000 6.463 5.965) 8.795 10.364 ( 0.000 6.068 -5.950) 8.498 10.703 ( 0.000 2.569 6.601) 7.083 10.832 ( 0.000 3.807 -6.403) 7.450 10.904 ( 0.000 5.570 2.993) 6.323 10.976 ( 0.000 0.854 -3.873) 3.966 11.279 ( 0.000 5.939 6.066) 8.489 11.387 ( 0.000 5.623 -5.013) 7.533 18.178 ( 0.000 -3.227 9.310) 9.853 18.353 ( 0.000 -5.418 -8.539) 10.113 18.921 ( 0.000 0.649 3.937) 3.990 18.962 ( 0.000 2.271 -0.743) 2.389 19.396 ( 0.000 3.808 4.937) 6.235 19.482 ( 0.000 14.090 1.607) 14.181 19.508 ( 0.000 1.599 -4.222) 4.515 19.526 ( 0.000 13.143 -4.871) 14.017 19.973 ( 0.000 -10.176 8.398) 13.193 20.132 ( 0.000 -12.138 -7.450) 14.242 20.519 ( 0.000 1.982 13.655) 13.798 20.686 ( 0.000 -1.687 3.852) 4.205 20.772 ( 0.000 -0.242 -4.556) 4.562 20.791 ( 0.000 4.795 -13.106) 13.956 21.211 ( 0.000 2.209 2.146) 3.079 21.233 ( 0.000 7.391 -0.990) 7.457 21.294 ( 0.000 3.263 -1.337) 3.526 21.298 ( 0.000 -2.704 -1.358) 3.026 21.514 ( 0.000 4.037 2.277) 4.635 21.556 ( 0.000 2.932 -2.196) 3.664 43.613 ( 0.000 0.431 2.963) 2.994 43.684 ( 0.000 -0.997 -4.185) 4.302 43.910 ( 0.000 -8.556 4.648) 9.737 43.971 ( 0.000 -8.382 -1.428) 8.502 44.092 ( 0.000 -3.117 -0.322) 3.134 44.094 ( 0.000 -1.288 -0.329) 1.330 44.285 ( 0.000 -3.303 3.249) 4.633 44.344 ( 0.000 -3.571 -2.669) 4.459 44.939 ( 0.000 9.201 0.342) 9.207 44.947 ( 0.000 9.225 -0.556) 9.242 45.668 ( 0.000 13.179 5.898) 14.438 45.804 ( 0.000 10.599 -8.128) 13.357 46.450 ( 0.000 -1.346 1.361) 1.914 46.477 ( 0.000 -2.176 -1.348) 2.560 46.485 ( 0.000 -4.039 0.619) 4.086 46.497 ( 0.000 -4.155 -0.603) 4.198 ======================= Grid point 141 (50/60) ======================= q-point: ( 0.17 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.036 ( 0.744 12.091 9.077) 15.137 1.109 ( 4.999 11.170 8.163) 14.711 1.228 ( 0.164 8.724 -7.984) 11.827 1.315 ( 4.278 7.096 -10.431) 13.321 1.694 ( -2.893 -0.888 1.958) 3.605 1.712 ( -2.913 -0.926 0.185) 3.062 1.732 ( -2.019 1.560 2.124) 3.320 1.764 ( -2.860 0.040 -1.000) 3.030 1.826 ( -2.946 -1.925 0.447) 3.548 1.842 ( -0.184 1.469 1.071) 1.827 1.883 ( 6.583 11.832 10.842) 17.346 1.987 ( -1.966 0.633 3.492) 4.057 2.035 ( 0.815 2.684 -0.880) 2.940 2.056 ( -0.310 -1.428 -1.197) 1.889 2.067 ( 1.122 3.547 1.015) 3.856 2.128 ( 2.795 -1.382 -1.737) 3.569 2.163 ( 1.143 2.097 -1.397) 2.767 2.203 ( -0.869 -2.704 -2.488) 3.776 2.234 ( 2.277 -0.773 -0.845) 2.549 2.293 ( 4.012 2.015 -7.451) 8.699 2.323 ( 1.607 3.414 -0.397) 3.794 2.346 ( 1.860 1.038 -2.209) 3.069 2.712 ( 1.581 -2.637 1.543) 3.440 2.739 ( -2.190 -2.693 -1.020) 3.619 3.209 ( -0.469 -0.127 1.101) 1.203 3.217 ( -0.990 -1.874 0.053) 2.120 3.258 ( -0.259 -0.158 0.939) 0.987 3.281 ( -0.754 2.057 -0.127) 2.194 3.289 ( -0.208 -0.332 0.892) 0.975 3.317 ( -0.526 1.734 -0.432) 1.863 3.373 ( -0.670 -2.256 1.633) 2.864 3.420 ( -1.143 -0.376 -3.067) 3.295 3.534 ( 0.597 -0.449 1.203) 1.416 3.552 ( 1.196 -0.621 -0.602) 1.476 3.663 ( -1.176 -4.113 4.646) 6.316 3.743 ( -1.737 -6.158 -3.358) 7.226 9.559 ( 2.737 9.326 7.141) 12.061 9.700 ( 1.792 6.326 -5.007) 8.264 9.844 ( 1.382 10.276 8.732) 13.556 10.056 ( -0.430 8.571 -10.611) 13.646 10.317 ( 6.326 6.735 5.067) 10.538 10.415 ( 4.441 6.070 -4.703) 8.871 10.693 ( -1.120 3.833 5.068) 6.452 10.784 ( -3.562 6.839 -3.698) 8.552 10.938 ( 2.510 1.662 0.929) 3.150 10.981 ( 0.919 -0.789 -2.944) 3.184 11.271 ( -1.013 4.400 5.441) 7.070 11.367 ( -2.006 4.491 -4.499) 6.666 18.214 ( 3.411 -2.101 9.053) 9.900 18.386 ( 3.001 -4.220 -8.476) 9.933 18.826 ( -7.083 1.976 3.582) 8.179 18.864 ( -7.071 3.713 -0.784) 8.025 19.210 ( -12.301 3.802 5.953) 14.185 19.317 ( -11.964 2.110 -3.958) 12.777 19.424 ( -7.120 8.706 2.637) 11.552 19.506 ( -6.111 8.553 -6.620) 12.423 20.146 ( 12.372 -6.642 5.851) 15.212 20.262 ( 10.011 -7.996 -5.301) 13.866 20.471 ( 0.717 5.763 11.302) 12.707 20.672 ( -2.314 5.371 -8.348) 10.193 20.879 ( 11.087 -3.277 3.407) 12.053 20.969 ( 8.129 -1.020 -5.191) 9.699 21.201 ( -0.710 2.741 2.290) 3.641 21.241 ( 0.080 5.635 -2.201) 6.050 21.328 ( 3.657 0.478 -0.380) 3.707 21.337 ( 3.400 -0.782 -1.098) 3.657 21.536 ( 2.126 3.128 2.242) 4.396 21.588 ( 2.902 1.705 -3.353) 4.751 43.622 ( 0.802 0.375 2.762) 2.900 43.683 ( -0.035 -0.876 -3.372) 3.484 43.892 ( -1.268 -6.945 3.531) 7.893 43.937 ( -2.287 -7.156 -0.969) 7.575 44.132 ( 3.409 -3.484 0.471) 4.897 44.151 ( 3.698 -3.731 -1.425) 5.443 44.317 ( 2.720 -3.780 2.785) 5.427 44.365 ( 1.802 -3.762 -2.153) 4.695 44.976 ( 3.706 9.541 1.178) 10.303 45.002 ( 5.026 9.382 -1.415) 10.737 45.609 ( -5.402 12.937 5.836) 15.186 45.740 ( -5.873 10.558 -7.570) 14.257 46.451 ( -0.013 -1.697 1.070) 2.006 46.470 ( -0.507 -3.017 -0.640) 3.126 46.497 ( 1.009 -2.616 -0.068) 2.805 46.502 ( 0.713 -3.633 -0.486) 3.734 ======================= Grid point 142 (51/60) ======================= q-point: ( 0.33 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.090 ( 4.343 9.591 6.229) 12.233 1.203 ( 1.905 7.478 -3.472) 8.462 1.284 ( 6.631 8.031 4.544) 11.362 1.429 ( 6.192 5.540 -8.503) 11.889 1.605 ( -5.000 2.337 0.750) 5.570 1.613 ( -6.247 2.675 3.770) 7.771 1.640 ( -5.513 1.763 -2.523) 6.314 1.687 ( -4.289 1.081 -3.261) 5.495 1.810 ( 0.394 -1.729 0.851) 1.967 1.826 ( -0.388 -1.998 -0.840) 2.202 1.950 ( -0.300 1.038 4.423) 4.553 2.009 ( -2.145 3.089 2.725) 4.644 2.028 ( 0.097 -0.124 -3.044) 3.048 2.051 ( 2.921 5.553 0.450) 6.290 2.133 ( 3.979 0.323 4.754) 6.208 2.173 ( 0.486 -5.336 0.553) 5.387 2.204 ( 3.817 0.653 1.231) 4.063 2.231 ( 4.375 0.771 -0.542) 4.476 2.279 ( 2.387 0.851 1.216) 2.810 2.352 ( 0.997 3.138 0.585) 3.344 2.367 ( -0.036 1.436 -1.299) 1.936 2.434 ( 8.626 6.231 -10.665) 15.066 2.649 ( -6.851 1.518 3.889) 8.023 2.715 ( -2.127 -0.807 -2.771) 3.585 3.185 ( -0.959 0.933 1.338) 1.892 3.198 ( -0.854 -0.449 0.171) 0.980 3.251 ( -0.462 -0.256 0.668) 0.852 3.278 ( 0.098 1.060 -1.107) 1.535 3.302 ( 1.421 -1.692 0.957) 2.408 3.325 ( 1.664 -1.110 -0.748) 2.135 3.363 ( -0.275 -1.484 2.195) 2.663 3.401 ( -0.710 -1.732 -1.532) 2.418 3.546 ( 0.541 -0.844 2.066) 2.297 3.574 ( 0.978 -2.100 -0.685) 2.416 3.623 ( -2.461 -3.146 2.690) 4.816 3.684 ( -3.723 -4.910 -3.256) 6.969 9.631 ( 3.830 11.737 8.160) 14.799 9.726 ( 0.188 11.490 4.249) 12.252 9.897 ( 3.744 8.547 -2.264) 9.602 10.036 ( -1.686 9.096 -10.553) 14.033 10.467 ( 7.164 7.001 2.948) 10.442 10.515 ( 4.345 6.005 -1.776) 7.622 10.653 ( -2.466 6.712 2.764) 7.666 10.706 ( -3.823 9.286 -2.542) 10.359 11.015 ( 5.236 -3.064 0.347) 6.077 11.028 ( 3.600 -3.334 -0.987) 5.005 11.229 ( -3.093 1.605 3.842) 5.187 11.298 ( -4.793 1.986 -3.203) 6.097 18.315 ( 6.068 0.359 7.822) 9.906 18.455 ( 2.471 -0.541 -5.936) 6.453 18.725 ( -1.187 0.186 1.927) 2.271 18.749 ( -3.031 2.781 -0.497) 4.143 18.966 ( -10.356 4.779 4.857) 12.397 19.066 ( -11.537 1.532 -4.564) 12.501 19.266 ( -6.574 5.410 1.900) 8.723 19.326 ( -9.027 5.492 -4.616) 11.530 20.375 ( 8.672 -1.970 4.783) 10.097 20.449 ( 6.299 -2.458 0.213) 6.765 20.533 ( 4.054 6.489 2.946) 8.199 20.651 ( -0.698 5.609 -6.189) 8.381 21.052 ( 5.535 -1.456 1.948) 6.046 21.091 ( 4.104 -0.644 -1.710) 4.493 21.181 ( -1.294 1.998 2.395) 3.377 21.225 ( -1.644 3.349 -2.241) 4.352 21.427 ( 4.712 -0.934 0.259) 4.810 21.431 ( 5.368 -1.668 -0.097) 5.622 21.590 ( 2.584 1.604 1.451) 3.370 21.645 ( 1.604 -0.318 -4.249) 4.553 43.644 ( 1.254 0.204 2.106) 2.460 43.681 ( -0.269 -0.528 -1.418) 1.537 43.872 ( -0.542 -5.786 1.747) 6.069 43.895 ( -1.611 -6.150 -0.482) 6.376 44.199 ( 2.556 -4.678 0.105) 5.332 44.213 ( 1.990 -4.506 -1.353) 5.108 44.379 ( 2.796 -4.271 1.523) 5.327 44.404 ( 1.549 -4.046 -1.003) 4.447 45.087 ( 6.758 10.315 2.634) 12.610 45.144 ( 8.089 9.741 -3.078) 13.030 45.465 ( -7.742 12.073 5.425) 15.334 45.580 ( -9.067 10.269 -6.201) 15.037 46.450 ( -0.027 -2.049 0.383) 2.084 46.460 ( -0.457 -2.535 -0.555) 2.635 46.521 ( 1.134 -2.356 0.005) 2.615 46.524 ( 1.022 -2.723 -0.237) 2.918 ======================= Grid point 143 (52/60) ======================= q-point: (-0.50 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.185 ( -3.612 6.265 0.708) 7.266 1.185 ( 3.612 6.265 0.708) 7.266 1.449 ( -8.109 5.703 4.793) 11.012 1.449 ( 8.109 5.703 4.793) 11.012 1.542 ( -2.626 4.597 -2.678) 5.933 1.542 ( 2.626 4.597 -2.678) 5.933 1.589 ( -3.652 2.968 -5.040) 6.896 1.589 ( 3.652 2.968 -5.040) 6.896 1.819 ( -0.390 -2.292 0.435) 2.366 1.819 ( 0.390 -2.292 0.435) 2.366 1.968 ( -1.662 1.296 3.789) 4.336 1.968 ( 1.662 1.296 3.789) 4.336 2.046 ( -1.381 1.274 -3.932) 4.357 2.046 ( 1.381 1.274 -3.932) 4.357 2.168 ( -0.574 -5.880 1.255) 6.040 2.168 ( 0.574 -5.880 1.255) 6.040 2.279 ( -1.325 0.529 0.200) 1.440 2.279 ( 1.325 0.529 0.200) 1.440 2.343 ( -1.784 2.980 -0.227) 3.481 2.343 ( 1.784 2.980 -0.227) 3.481 2.459 ( -9.986 5.858 7.224) 13.646 2.459 ( 9.986 5.858 7.224) 13.646 2.613 ( -7.310 3.427 -7.706) 11.160 2.613 ( 7.310 3.427 -7.706) 11.160 3.183 ( -0.571 0.014 1.113) 1.251 3.183 ( 0.571 0.014 1.113) 1.251 3.260 ( -1.120 -0.588 -1.438) 1.915 3.260 ( 1.120 -0.588 -1.438) 1.915 3.341 ( -1.042 -2.222 1.595) 2.926 3.341 ( 1.042 -2.222 1.595) 2.926 3.377 ( -1.810 -0.786 0.895) 2.166 3.377 ( 1.810 -0.786 0.895) 2.166 3.569 ( -1.828 -2.164 1.947) 3.437 3.569 ( 1.828 -2.164 1.947) 3.437 3.612 ( -2.494 -3.403 -2.518) 4.913 3.612 ( 2.494 -3.403 -2.518) 4.913 9.701 ( -2.538 13.225 8.432) 15.888 9.701 ( 2.538 13.225 8.432) 15.888 9.980 ( -3.678 8.824 -8.872) 13.042 9.980 ( 3.678 8.824 -8.872) 13.042 10.567 ( -0.963 3.340 0.887) 3.587 10.567 ( 0.963 3.340 0.887) 3.587 10.631 ( -2.348 12.076 -0.062) 12.303 10.631 ( 2.348 12.076 -0.062) 12.303 11.104 ( -1.276 -5.634 0.553) 5.804 11.104 ( 1.276 -5.634 0.553) 5.804 11.188 ( -3.400 1.553 -0.446) 3.765 11.188 ( 3.400 1.553 -0.447) 3.765 18.436 ( -4.379 2.005 3.171) 5.766 18.436 ( 4.379 2.005 3.171) 5.766 18.743 ( -1.096 -2.587 0.562) 2.865 18.743 ( 1.096 -2.587 0.562) 2.865 18.872 ( -4.945 6.206 -2.627) 8.359 18.872 ( 4.945 6.206 -2.627) 8.359 19.205 ( -1.535 4.050 -0.848) 4.413 19.205 ( 1.535 4.050 -0.848) 4.413 20.488 ( -2.102 0.827 4.801) 5.306 20.488 ( 2.102 0.827 4.801) 5.306 20.615 ( -3.097 4.702 -4.182) 7.014 20.615 ( 3.097 4.702 -4.182) 7.014 21.126 ( -1.880 0.528 1.375) 2.388 21.126 ( 1.880 0.528 1.375) 2.388 21.179 ( -2.366 1.335 -0.996) 2.894 21.179 ( 2.366 1.335 -0.996) 2.894 21.493 ( -0.509 -2.135 0.967) 2.398 21.493 ( 0.509 -2.135 0.967) 2.398 21.637 ( -1.970 0.318 -2.059) 2.868 21.637 ( 1.970 0.318 -2.059) 2.868 43.669 ( -0.957 -0.107 0.725) 1.205 43.669 ( 0.957 -0.107 0.725) 1.205 43.872 ( -0.599 -5.657 0.265) 5.695 43.872 ( 0.599 -5.657 0.265) 5.695 44.230 ( -0.372 -4.844 -0.666) 4.904 44.230 ( 0.372 -4.844 -0.666) 4.904 44.416 ( -0.581 -4.230 0.211) 4.275 44.416 ( 0.581 -4.230 0.211) 4.275 45.229 ( -4.811 11.033 1.734) 12.160 45.229 ( 4.811 11.033 1.734) 12.160 45.398 ( -6.254 10.071 -2.186) 12.054 45.398 ( 6.254 10.071 -2.186) 12.054 46.452 ( -0.259 -2.147 -0.209) 2.172 46.452 ( 0.259 -2.147 -0.209) 2.172 46.535 ( -0.073 -2.393 -0.055) 2.395 46.535 ( 0.073 -2.393 -0.055) 2.395 ======================= Grid point 147 (53/60) ======================= q-point: ( 0.00 0.38 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.301 ( 0.000 12.136 6.387) 13.714 1.326 ( 0.000 12.677 5.703) 13.901 1.431 ( 0.000 9.352 -6.254) 11.251 1.452 ( 0.000 8.933 -6.559) 11.082 1.686 ( 0.000 -2.343 1.871) 2.998 1.689 ( 0.000 -4.832 2.072) 5.258 1.720 ( 0.000 -1.678 -1.517) 2.262 1.721 ( 0.000 -3.467 -1.242) 3.683 1.865 ( 0.000 -2.990 1.688) 3.433 1.893 ( 0.000 -2.452 -0.399) 2.484 1.908 ( 0.000 -2.461 -0.274) 2.476 1.939 ( 0.000 -3.609 -2.493) 4.386 2.020 ( 0.000 2.135 6.544) 6.883 2.054 ( 0.000 -0.130 2.704) 2.707 2.100 ( 0.000 0.426 3.156) 3.184 2.138 ( 0.000 -2.766 -1.358) 3.081 2.150 ( 0.000 -0.125 -0.044) 0.133 2.209 ( 0.000 -0.699 -5.540) 5.584 2.253 ( 0.000 12.743 4.638) 13.561 2.346 ( 0.000 3.442 0.288) 3.454 2.355 ( 0.000 2.033 1.046) 2.287 2.414 ( 0.000 8.006 -8.799) 11.896 2.638 ( 0.000 -2.630 -0.111) 2.633 2.659 ( 0.000 -5.197 -1.651) 5.452 3.195 ( 0.000 -0.069 0.537) 0.541 3.199 ( 0.000 0.225 0.090) 0.242 3.242 ( 0.000 -1.229 -0.737) 1.433 3.249 ( 0.000 -1.277 -1.360) 1.866 3.288 ( 0.000 -4.986 2.931) 5.783 3.327 ( 0.000 -2.271 -1.017) 2.488 3.397 ( 0.000 3.148 2.369) 3.940 3.455 ( 0.000 -0.031 -3.644) 3.644 3.525 ( 0.000 0.148 0.779) 0.793 3.529 ( 0.000 -0.083 0.468) 0.475 3.610 ( 0.000 -1.702 2.050) 2.665 3.637 ( 0.000 -4.035 -0.622) 4.082 9.652 ( 0.000 3.653 2.050) 4.189 9.720 ( 0.000 0.226 -4.709) 4.715 10.012 ( 0.000 5.657 6.996) 8.997 10.113 ( 0.000 -0.419 -2.913) 2.943 10.460 ( 0.000 9.749 1.303) 9.836 10.502 ( 0.000 6.072 -2.597) 6.604 10.780 ( 0.000 4.503 5.142) 6.835 10.883 ( 0.000 0.786 -5.234) 5.292 11.035 ( 0.000 3.826 -0.255) 3.834 11.039 ( 0.000 5.587 -0.936) 5.665 11.383 ( 0.000 3.913 4.655) 6.081 11.466 ( 0.000 1.503 -3.841) 4.125 18.159 ( 0.000 0.806 4.864) 4.930 18.259 ( 0.000 -3.588 -5.322) 6.418 18.927 ( 0.000 0.300 3.654) 3.666 18.983 ( 0.000 -0.656 -2.141) 2.239 19.482 ( 0.000 5.398 -0.022) 5.398 19.486 ( 0.000 0.388 -0.353) 0.525 19.726 ( 0.000 -3.400 4.594) 5.715 19.798 ( 0.000 3.650 -2.828) 4.618 19.826 ( 0.000 7.294 3.456) 8.071 19.916 ( 0.000 -2.560 -5.576) 6.136 20.595 ( 0.000 2.679 13.383) 13.649 20.649 ( 0.000 -1.961 5.317) 5.667 20.775 ( 0.000 0.843 -6.065) 6.124 20.865 ( 0.000 0.619 -12.478) 12.493 21.181 ( 0.000 -1.013 2.571) 2.764 21.215 ( 0.000 -2.256 -0.999) 2.467 21.389 ( 0.000 5.388 -0.148) 5.390 21.407 ( 0.000 4.463 -1.778) 4.804 21.582 ( 0.000 1.954 0.957) 2.176 21.595 ( 0.000 0.709 -0.331) 0.782 43.633 ( 0.000 1.381 1.336) 1.922 43.671 ( 0.000 -0.259 -2.467) 2.481 43.782 ( 0.000 -3.832 2.109) 4.374 43.817 ( 0.000 -5.552 -1.340) 5.712 44.063 ( 0.000 -0.350 1.075) 1.130 44.076 ( 0.000 -0.546 -0.108) 0.556 44.236 ( 0.000 -1.287 1.999) 2.378 44.277 ( 0.000 -2.710 -2.075) 3.413 45.100 ( 0.000 5.648 0.265) 5.654 45.106 ( 0.000 5.397 -0.330) 5.408 45.887 ( 0.000 7.475 3.279) 8.163 45.957 ( 0.000 4.145 -3.804) 5.626 46.406 ( 0.000 -2.425 0.074) 2.426 46.410 ( 0.000 -2.871 -0.372) 2.895 46.429 ( 0.000 -1.213 0.694) 1.398 46.443 ( 0.000 -1.708 -0.625) 1.819 ======================= Grid point 148 (54/60) ======================= q-point: ( 0.17 0.38 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.293 ( -0.449 11.619 5.784) 12.987 1.356 ( 2.341 11.359 4.192) 12.332 1.415 ( -0.840 8.448 -4.018) 9.393 1.483 ( 2.836 8.334 -6.187) 10.761 1.642 ( -2.482 -3.989 1.516) 4.936 1.670 ( -2.644 -2.826 -1.286) 4.079 1.723 ( 1.097 -2.731 0.864) 3.067 1.738 ( -1.254 -2.387 -0.104) 2.698 1.788 ( -2.118 0.218 0.670) 2.232 1.833 ( -2.755 -0.250 -3.073) 4.135 1.957 ( 1.336 -3.442 1.831) 4.122 1.989 ( 1.769 -6.146 -0.926) 6.462 2.018 ( -1.384 -2.278 2.274) 3.504 2.036 ( -0.457 -1.255 0.792) 1.553 2.111 ( -0.270 0.700 2.749) 2.850 2.151 ( 0.134 -0.897 -0.057) 0.909 2.179 ( 3.982 4.363 1.844) 6.188 2.239 ( 2.114 3.718 -3.433) 5.484 2.291 ( 3.106 9.936 5.501) 11.775 2.354 ( 1.825 0.457 1.251) 2.259 2.370 ( 1.467 1.961 -0.906) 2.612 2.462 ( 4.465 7.804 -8.715) 12.522 2.654 ( 1.098 -3.179 -0.404) 3.387 2.663 ( 0.552 -3.484 -1.122) 3.702 3.195 ( 0.037 0.098 1.270) 1.274 3.212 ( 0.264 0.248 0.223) 0.425 3.232 ( 0.154 -1.559 1.106) 1.918 3.261 ( 0.923 -1.079 -1.621) 2.155 3.273 ( -1.144 -3.636 1.744) 4.192 3.311 ( -1.636 -3.076 -1.583) 3.827 3.376 ( -1.670 2.769 1.866) 3.733 3.418 ( -2.606 0.448 -2.556) 3.678 3.528 ( 0.155 -0.215 1.076) 1.108 3.540 ( 0.363 -0.585 -0.159) 0.707 3.598 ( -1.109 -1.891 2.003) 2.969 3.631 ( -0.810 -3.899 -1.188) 4.156 9.709 ( 5.160 4.830 2.434) 7.475 9.780 ( 5.479 1.438 -4.568) 7.277 10.031 ( 1.551 6.633 6.767) 9.602 10.145 ( 2.314 0.752 -4.360) 4.993 10.500 ( 3.871 8.153 1.546) 9.156 10.539 ( 3.487 4.945 -2.050) 6.388 10.780 ( 0.012 4.398 5.069) 6.711 10.881 ( -0.184 1.297 -5.063) 5.229 11.014 ( -1.386 4.110 0.291) 4.347 11.030 ( -1.069 5.242 -1.285) 5.503 11.343 ( -3.727 2.569 4.607) 6.459 11.424 ( -3.964 0.574 -3.741) 5.480 18.207 ( 4.594 1.079 4.790) 6.724 18.308 ( 4.556 -3.231 -5.402) 7.770 18.848 ( -6.402 0.703 3.610) 7.384 18.902 ( -6.588 -0.294 -1.906) 6.865 19.309 ( -11.811 5.502 1.645) 13.133 19.340 ( -10.798 2.152 -1.205) 11.076 19.543 ( -12.240 0.339 1.645) 12.355 19.580 ( -10.694 -2.817 -2.132) 11.263 20.131 ( 16.989 5.628 2.567) 18.080 20.193 ( 16.572 2.029 -3.470) 17.052 20.609 ( 3.448 5.449 10.220) 12.084 20.766 ( 1.667 2.214 -0.850) 2.898 20.801 ( 7.876 -3.500 -0.441) 8.630 20.929 ( 4.393 -3.062 -8.135) 9.739 21.178 ( -0.620 -1.735 2.396) 3.023 21.210 ( -0.833 -3.152 -0.843) 3.367 21.417 ( 2.727 5.516 -0.486) 6.172 21.427 ( 2.094 4.655 -1.310) 5.270 21.595 ( 1.222 1.796 0.878) 2.343 21.612 ( 1.553 0.328 -0.896) 1.822 43.641 ( 0.745 1.363 1.257) 1.999 43.674 ( 0.343 -0.023 -2.070) 2.098 43.778 ( -0.355 -3.661 1.769) 4.082 43.806 ( -0.878 -4.848 -0.948) 5.017 44.093 ( 2.588 -0.432 1.072) 2.834 44.112 ( 2.942 -0.728 -0.796) 3.134 44.254 ( 1.601 -1.961 2.007) 3.231 44.293 ( 1.278 -3.055 -1.824) 3.780 45.144 ( 4.229 5.903 0.772) 7.302 45.160 ( 5.042 5.241 -0.892) 7.327 45.825 ( -5.746 7.381 3.253) 9.903 45.894 ( -5.876 4.150 -3.650) 8.066 46.411 ( 0.168 -1.865 -0.010) 1.873 46.412 ( 0.425 -2.071 -0.119) 2.117 46.442 ( 1.123 -1.823 0.304) 2.162 46.450 ( 0.700 -1.877 -0.389) 2.040 ======================= Grid point 149 (55/60) ======================= q-point: ( 0.33 0.38 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.296 ( 0.884 9.347 3.881) 10.160 1.359 ( -1.492 6.763 -2.049) 7.222 1.461 ( 4.536 7.837 3.956) 9.881 1.558 ( 4.018 6.273 -5.378) 9.188 1.589 ( -2.360 -3.623 0.969) 4.431 1.617 ( -1.986 -2.176 -1.760) 3.432 1.683 ( -3.125 2.909 1.389) 4.490 1.714 ( -2.248 0.608 -1.749) 2.912 1.787 ( 0.916 0.284 -0.209) 0.982 1.811 ( -0.226 0.147 -2.449) 2.464 1.956 ( -0.023 0.399 2.611) 2.642 1.997 ( -0.452 -2.364 -1.157) 2.671 2.007 ( -0.159 -6.771 1.119) 6.865 2.024 ( -0.343 -6.031 -0.524) 6.064 2.086 ( -1.743 1.663 2.430) 3.422 2.137 ( -2.124 0.427 -2.230) 3.109 2.253 ( 3.172 2.618 1.256) 4.301 2.278 ( 2.157 2.335 -0.832) 3.286 2.366 ( 2.407 1.992 2.575) 4.049 2.387 ( 0.280 0.518 -0.018) 0.590 2.453 ( 6.590 9.093 4.641) 12.151 2.576 ( 5.912 4.522 -6.777) 10.066 2.658 ( -0.796 -0.536 0.806) 1.253 2.689 ( 1.147 -0.473 -2.567) 2.851 3.191 ( -0.566 -0.623 1.802) 1.989 3.200 ( -0.519 -0.040 1.261) 1.365 3.228 ( -1.807 -1.201 0.465) 2.219 3.247 ( -1.908 -2.772 -0.566) 3.412 3.287 ( 1.857 -0.709 -0.183) 1.997 3.301 ( 1.907 -1.544 -0.596) 2.525 3.345 ( -1.179 0.592 1.437) 1.951 3.375 ( -1.386 -0.130 -1.688) 2.188 3.526 ( -0.218 -0.886 1.188) 1.498 3.539 ( -0.333 -1.310 -0.087) 1.354 3.567 ( -1.653 -1.928 0.967) 2.718 3.596 ( -2.486 -3.219 -1.700) 4.408 9.841 ( 6.824 7.574 3.556) 10.797 9.918 ( 6.656 5.288 -3.462) 9.179 10.058 ( 0.835 6.831 4.498) 8.222 10.171 ( -0.524 3.148 -6.019) 6.813 10.601 ( 4.799 5.178 1.658) 7.251 10.633 ( 4.441 4.713 -1.429) 6.632 10.789 ( 1.557 4.177 4.637) 6.432 10.878 ( -0.081 2.887 -4.291) 5.172 10.995 ( -0.153 2.116 0.403) 2.160 11.005 ( -0.869 4.062 -0.631) 4.201 11.244 ( -5.105 -0.235 3.694) 6.306 11.309 ( -6.638 -1.153 -3.044) 7.393 18.339 ( 7.750 1.830 4.544) 9.168 18.433 ( 6.740 -1.670 -4.902) 8.499 18.715 ( -5.811 -0.249 3.554) 6.817 18.765 ( -5.919 -1.053 -1.644) 6.233 19.089 ( -8.256 6.218 1.778) 10.487 19.127 ( -8.785 4.200 -1.862) 9.914 19.312 ( -8.822 -1.238 1.311) 9.004 19.352 ( -10.033 -2.743 -2.963) 10.815 20.443 ( 11.928 7.846 2.897) 14.568 20.489 ( 10.716 6.078 -1.350) 12.394 20.696 ( 3.987 7.551 4.646) 9.721 20.782 ( 0.208 5.908 -3.425) 6.832 20.960 ( 6.245 -7.101 1.617) 9.594 21.009 ( 3.408 -6.687 -2.891) 8.043 21.141 ( -2.981 -3.983 1.955) 5.346 21.169 ( -3.144 -5.727 -0.794) 6.582 21.486 ( 3.520 5.476 0.102) 6.511 21.495 ( 3.651 4.922 -0.701) 6.168 21.628 ( 1.738 1.240 0.332) 2.160 21.648 ( 1.423 -0.103 -1.638) 2.173 43.661 ( 1.077 1.285 1.014) 1.960 43.682 ( 0.288 0.559 -1.018) 1.197 43.771 ( -0.256 -3.573 1.007) 3.721 43.786 ( -0.885 -4.012 -0.456) 4.134 44.151 ( 2.497 -0.129 0.622) 2.577 44.169 ( 1.982 -0.112 -1.233) 2.337 44.293 ( 1.910 -3.676 1.463) 4.394 44.319 ( 0.931 -3.941 -1.113) 4.200 45.270 ( 7.702 6.576 1.673) 10.264 45.306 ( 8.575 5.170 -1.895) 10.191 45.667 ( -8.906 6.909 3.171) 11.709 45.731 ( -9.322 4.074 -3.258) 10.682 46.417 ( 0.365 -0.852 0.046) 0.928 46.420 ( 0.298 -1.014 -0.274) 1.092 46.468 ( 1.092 -2.388 0.089) 2.627 46.469 ( 0.955 -2.369 -0.051) 2.554 ======================= Grid point 150 (56/60) ======================= q-point: (-0.50 0.38 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.325 ( -1.680 6.605 0.918) 6.877 1.325 ( 1.680 6.605 0.918) 6.877 1.544 ( -2.450 -0.306 1.627) 2.957 1.544 ( 2.450 -0.306 1.627) 2.957 1.613 ( -2.667 3.840 0.033) 4.676 1.613 ( 2.667 3.840 0.033) 4.676 1.648 ( -3.827 3.817 -3.387) 6.378 1.648 ( 3.827 3.817 -3.387) 6.378 1.803 ( -0.606 0.576 -1.272) 1.522 1.803 ( 0.606 0.576 -1.272) 1.522 1.980 ( -1.801 0.951 2.427) 3.168 1.980 ( 1.801 0.951 2.427) 3.168 2.009 ( -0.696 -7.230 -0.416) 7.275 2.009 ( 0.696 -7.230 -0.416) 7.275 2.084 ( -1.953 -0.278 -1.469) 2.460 2.084 ( 1.953 -0.278 -1.469) 2.460 2.306 ( -0.873 2.070 0.337) 2.272 2.306 ( 0.873 2.070 0.337) 2.272 2.377 ( -0.362 0.081 0.904) 0.977 2.377 ( 0.362 0.081 0.904) 0.977 2.593 ( -5.480 5.889 3.752) 8.876 2.593 ( 5.480 5.889 3.752) 8.876 2.677 ( -2.846 2.134 -4.440) 5.689 2.677 ( 2.846 2.134 -4.440) 5.689 3.188 ( -0.563 0.042 1.254) 1.375 3.188 ( 0.563 0.042 1.254) 1.375 3.212 ( -0.720 -2.380 -1.152) 2.740 3.212 ( 0.720 -2.380 -1.152) 2.740 3.324 ( -0.538 -0.156 1.142) 1.272 3.324 ( 0.538 -0.156 1.142) 1.272 3.345 ( -1.934 -1.555 0.266) 2.496 3.345 ( 1.934 -1.555 0.266) 2.496 3.530 ( -0.566 -1.233 0.450) 1.430 3.530 ( 0.566 -1.233 0.450) 1.430 3.551 ( -0.853 -2.368 -1.101) 2.747 3.551 ( 0.853 -2.368 -1.101) 2.747 9.958 ( -3.452 10.190 3.973) 11.469 9.958 ( 3.452 10.190 3.973) 11.469 10.114 ( -4.430 3.252 -4.993) 7.425 10.114 ( 4.430 3.252 -4.993) 7.425 10.665 ( -1.133 5.628 0.759) 5.791 10.665 ( 1.133 5.628 0.759) 5.791 10.853 ( -3.039 5.103 0.027) 5.939 10.853 ( 3.039 5.103 0.027) 5.939 11.003 ( -0.062 -0.589 0.182) 0.620 11.003 ( 0.062 -0.589 0.182) 0.620 11.194 ( -2.335 -1.405 -0.192) 2.732 11.194 ( 2.335 -1.405 -0.192) 2.732 18.490 ( -4.522 3.136 2.086) 5.886 18.490 ( 4.522 3.136 2.086) 5.886 18.662 ( -3.068 -4.425 -1.009) 5.478 18.662 ( 3.068 -4.425 -1.009) 5.478 19.012 ( -1.369 6.469 -0.623) 6.641 19.012 ( 1.369 6.469 -0.623) 6.641 19.224 ( -1.145 -2.156 -0.748) 2.553 19.224 ( 1.145 -2.156 -0.748) 2.553 20.590 ( -1.546 8.945 2.085) 9.314 20.590 ( 1.546 8.945 2.085) 9.314 20.762 ( -2.264 8.098 -1.179) 8.491 20.762 ( 2.264 8.098 -1.179) 8.491 21.063 ( -4.134 -7.171 1.349) 8.386 21.063 ( 4.134 -7.171 1.349) 8.386 21.088 ( -4.154 -7.700 -0.891) 8.794 21.088 ( 4.154 -7.700 -0.891) 8.794 21.535 ( -0.432 4.945 0.273) 4.971 21.535 ( 0.432 4.945 0.273) 4.971 21.656 ( -0.709 0.501 -1.079) 1.385 21.656 ( 0.709 0.501 -1.079) 1.385 43.680 ( -0.580 1.090 0.307) 1.272 43.680 ( 0.580 1.090 0.307) 1.272 43.772 ( -0.425 -3.707 0.082) 3.732 43.772 ( 0.425 -3.707 0.082) 3.732 44.184 ( -0.521 0.344 -0.378) 0.730 44.184 ( 0.521 0.344 -0.378) 0.730 44.322 ( -0.666 -4.572 0.068) 4.621 44.322 ( 0.666 -4.572 0.068) 4.621 45.434 ( -4.741 7.874 0.906) 9.236 45.434 ( 4.741 7.874 0.906) 9.236 45.542 ( -5.452 3.513 -0.989) 6.560 45.542 ( 5.452 3.513 -0.989) 6.560 46.422 ( -0.115 -0.495 -0.141) 0.527 46.422 ( 0.115 -0.495 -0.141) 0.527 46.480 ( -0.015 -2.590 0.048) 2.590 46.480 ( 0.015 -2.590 0.048) 2.590 ======================= Grid point 154 (57/60) ======================= q-point: ( 0.00 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.523 ( 0.000 -5.109 3.358) 6.113 1.523 ( 0.000 5.109 3.358) 6.113 1.561 ( 0.000 -2.115 1.958) 2.882 1.561 ( 0.000 2.115 1.958) 2.882 1.601 ( 0.000 -4.800 -2.080) 5.232 1.601 ( 0.000 4.800 -2.080) 5.232 1.666 ( 0.000 -1.955 -2.324) 3.037 1.666 ( 0.000 1.955 -2.324) 3.037 1.839 ( 0.000 -1.686 0.444) 1.744 1.839 ( 0.000 1.686 0.444) 1.744 1.873 ( 0.000 -1.200 -2.440) 2.720 1.873 ( 0.000 1.200 -2.440) 2.720 2.043 ( 0.000 -0.956 5.495) 5.578 2.043 ( 0.000 0.956 5.495) 5.578 2.104 ( 0.000 -0.385 0.743) 0.837 2.104 ( 0.000 0.385 0.743) 0.837 2.175 ( 0.000 -2.257 -5.560) 6.001 2.175 ( 0.000 2.257 -5.560) 6.001 2.373 ( 0.000 -0.366 1.313) 1.363 2.373 ( 0.000 0.366 1.313) 1.363 2.517 ( 0.000 -7.241 1.262) 7.350 2.517 ( 0.000 7.241 1.262) 7.350 2.562 ( 0.000 -2.582 -1.201) 2.848 2.562 ( 0.000 2.582 -1.201) 2.848 3.200 ( 0.000 -0.081 0.102) 0.130 3.200 ( 0.000 0.081 0.102) 0.130 3.230 ( 0.000 -0.124 -1.347) 1.353 3.230 ( 0.000 0.124 -1.347) 1.353 3.258 ( 0.000 -2.660 -1.346) 2.981 3.258 ( 0.000 2.660 -1.346) 2.981 3.441 ( 0.000 -1.213 0.485) 1.307 3.441 ( 0.000 1.213 0.485) 1.307 3.528 ( 0.000 -0.081 0.968) 0.971 3.528 ( 0.000 0.081 0.968) 0.971 3.595 ( 0.000 -0.354 0.604) 0.701 3.595 ( 0.000 0.354 0.604) 0.701 9.703 ( 0.000 -1.549 -1.535) 2.181 9.703 ( 0.000 1.549 -1.535) 2.181 10.086 ( 0.000 -2.026 1.809) 2.716 10.086 ( 0.000 2.026 1.809) 2.716 10.572 ( 0.000 -0.499 -0.510) 0.713 10.572 ( 0.000 0.499 -0.510) 0.713 10.863 ( 0.000 -2.693 -0.060) 2.693 10.863 ( 0.000 2.693 -0.060) 2.693 11.093 ( 0.000 -0.718 0.072) 0.722 11.093 ( 0.000 0.718 0.072) 0.722 11.452 ( 0.000 -2.430 -0.206) 2.438 11.452 ( 0.000 2.430 -0.206) 2.438 18.196 ( 0.000 -2.466 -0.351) 2.491 18.196 ( 0.000 2.466 -0.351) 2.491 18.949 ( 0.000 -1.790 0.134) 1.795 18.949 ( 0.000 1.790 0.134) 1.795 19.558 ( 0.000 -4.999 3.271) 5.974 19.558 ( 0.000 4.999 3.271) 5.974 19.649 ( 0.000 -7.326 -2.730) 7.818 19.649 ( 0.000 7.326 -2.730) 7.818 19.985 ( 0.000 -1.639 -0.132) 1.645 19.985 ( 0.000 1.639 -0.132) 1.645 20.614 ( 0.000 -0.750 7.967) 8.002 20.614 ( 0.000 0.750 7.967) 8.002 20.822 ( 0.000 -3.188 -7.913) 8.531 20.822 ( 0.000 3.188 -7.913) 8.531 21.191 ( 0.000 -0.981 0.561) 1.130 21.191 ( 0.000 0.981 0.561) 1.130 21.453 ( 0.000 -0.376 -0.834) 0.915 21.453 ( 0.000 0.376 -0.834) 0.915 21.599 ( 0.000 -0.079 0.398) 0.405 21.599 ( 0.000 0.079 0.398) 0.405 43.663 ( 0.000 -0.947 -0.558) 1.099 43.663 ( 0.000 0.947 -0.558) 1.099 43.746 ( 0.000 -0.743 0.180) 0.764 43.746 ( 0.000 0.743 0.180) 0.764 44.066 ( 0.000 -0.406 0.791) 0.889 44.066 ( 0.000 0.406 0.791) 0.889 44.235 ( 0.000 -1.126 -0.327) 1.173 44.235 ( 0.000 1.126 -0.327) 1.173 45.164 ( 0.000 -0.144 -0.006) 0.144 45.164 ( 0.000 0.144 -0.006) 0.144 45.984 ( 0.000 -1.643 -0.034) 1.643 45.984 ( 0.000 1.643 -0.034) 1.643 46.378 ( 0.000 -0.033 -0.169) 0.172 46.378 ( 0.000 0.033 -0.169) 0.172 46.419 ( 0.000 -0.355 0.023) 0.355 46.419 ( 0.000 0.355 0.023) 0.355 ======================= Grid point 156 (58/60) ======================= q-point: ( 0.17 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.505 ( -1.866 -6.565 2.549) 7.285 1.505 ( -1.866 6.565 2.549) 7.285 1.540 ( -2.020 -0.385 1.097) 2.331 1.540 ( -2.020 0.385 1.097) 2.331 1.613 ( 1.432 -2.655 -0.796) 3.120 1.613 ( 1.432 2.655 -0.796) 3.120 1.665 ( 0.552 -3.840 -2.070) 4.397 1.665 ( 0.552 3.840 -2.070) 4.397 1.846 ( -0.052 -4.072 -0.819) 4.154 1.846 ( -0.052 4.072 -0.819) 4.154 1.864 ( 0.118 -2.544 -1.313) 2.866 1.864 ( 0.118 2.544 -1.313) 2.866 2.014 ( -1.663 -0.745 1.444) 2.325 2.014 ( -1.663 0.745 1.444) 2.325 2.123 ( 0.681 -0.909 1.743) 2.081 2.123 ( 0.681 0.909 1.743) 2.081 2.265 ( 6.464 -2.792 -1.487) 7.197 2.265 ( 6.464 2.792 -1.487) 7.197 2.346 ( -1.797 -2.203 0.197) 2.850 2.346 ( -1.797 2.203 0.197) 2.850 2.527 ( 1.080 -4.355 0.567) 4.523 2.527 ( 1.080 4.355 0.567) 4.523 2.606 ( 3.689 -1.796 -0.745) 4.170 2.606 ( 3.689 1.796 -0.745) 4.170 3.204 ( 0.085 -0.627 1.160) 1.321 3.204 ( 0.085 0.627 1.160) 1.321 3.227 ( -1.443 -2.125 -0.794) 2.688 3.227 ( -1.443 2.125 -0.794) 2.688 3.249 ( 0.862 -0.418 -2.045) 2.258 3.249 ( 0.862 0.418 -2.045) 2.258 3.419 ( -1.970 -0.928 0.404) 2.215 3.419 ( -1.970 0.928 0.404) 2.215 3.527 ( -0.273 -0.321 0.914) 1.006 3.527 ( -0.273 0.321 0.914) 1.006 3.585 ( -1.005 -0.660 0.219) 1.222 3.585 ( -1.005 0.660 0.219) 1.222 9.775 ( 6.548 -1.658 -1.386) 6.895 9.775 ( 6.548 1.658 -1.386) 6.895 10.123 ( 3.015 -2.484 1.238) 4.098 10.123 ( 3.015 2.484 1.238) 4.098 10.594 ( 2.224 -0.455 -0.293) 2.289 10.594 ( 2.224 0.455 -0.293) 2.289 10.862 ( -0.188 -2.730 0.122) 2.739 10.862 ( -0.188 2.730 0.122) 2.739 11.084 ( -0.779 -1.078 0.161) 1.340 11.084 ( -0.779 1.078 0.161) 1.340 11.397 ( -5.112 -2.552 -0.291) 5.721 11.397 ( -5.112 2.552 -0.291) 5.721 18.247 ( 4.849 -2.491 -0.410) 5.467 18.247 ( 4.849 2.491 -0.410) 5.467 18.873 ( -6.290 -1.658 0.406) 6.518 18.873 ( -6.290 1.658 0.406) 6.518 19.403 ( -10.997 -0.538 -0.027) 11.011 19.403 ( -10.997 0.538 -0.027) 11.011 19.496 ( -10.904 -0.990 0.590) 10.964 19.496 ( -10.904 0.990 0.590) 10.964 20.240 ( 17.741 -1.330 -0.613) 17.801 20.240 ( 17.741 1.330 -0.613) 17.801 20.689 ( 5.792 -3.796 7.215) 10.001 20.689 ( 5.792 3.796 7.215) 10.001 20.849 ( 2.103 -3.882 -6.808) 8.114 20.849 ( 2.103 3.882 -6.808) 8.114 21.172 ( -2.200 -0.844 0.658) 2.446 21.172 ( -2.200 0.844 0.658) 2.446 21.483 ( 3.002 -0.123 -0.940) 3.148 21.483 ( 3.002 0.123 -0.940) 3.148 21.610 ( 1.011 -0.169 0.274) 1.061 21.610 ( 1.011 0.169 0.274) 1.061 43.670 ( 0.693 -0.890 -0.433) 1.208 43.670 ( 0.693 0.890 -0.433) 1.208 43.742 ( -0.350 -0.701 0.188) 0.806 43.742 ( -0.350 0.701 0.188) 0.806 44.100 ( 2.974 -0.641 0.576) 3.096 44.100 ( 2.974 0.641 0.576) 3.096 44.245 ( 0.753 -1.140 -0.265) 1.392 44.245 ( 0.753 1.140 -0.265) 1.392 45.213 ( 4.686 -0.420 -0.038) 4.705 45.213 ( 4.686 0.420 -0.038) 4.705 45.920 ( -5.878 -1.610 -0.033) 6.095 45.920 ( -5.878 1.610 -0.033) 6.095 46.389 ( 0.988 -0.033 -0.127) 0.996 46.389 ( 0.988 0.033 -0.127) 0.996 46.425 ( 0.506 -0.233 0.041) 0.559 46.425 ( 0.506 0.233 0.041) 0.559 ======================= Grid point 158 (59/60) ======================= q-point: ( 0.33 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.465 ( -1.413 -3.991 1.084) 4.370 1.465 ( -1.413 3.991 1.084) 4.370 1.490 ( -2.295 -1.766 0.802) 3.005 1.490 ( -2.295 1.766 0.802) 3.005 1.657 ( 2.371 -3.910 -0.122) 4.574 1.657 ( 2.371 3.910 -0.122) 4.574 1.687 ( 1.174 -2.569 -1.931) 3.421 1.687 ( 1.174 2.569 -1.931) 3.421 1.853 ( 0.365 -3.953 -0.943) 4.080 1.853 ( 0.365 3.953 -0.943) 4.080 1.861 ( -0.449 -3.337 -0.911) 3.488 1.861 ( -0.449 3.337 -0.911) 3.488 1.992 ( 0.252 -1.191 0.264) 1.245 1.992 ( 0.252 1.191 0.264) 1.245 2.114 ( -2.219 -1.438 1.119) 2.871 2.114 ( -2.219 1.438 1.119) 2.871 2.308 ( 0.783 -1.088 1.255) 1.837 2.308 ( 0.783 1.088 1.255) 1.837 2.379 ( 1.396 -0.817 -0.091) 1.620 2.379 ( 1.396 0.817 -0.091) 1.620 2.585 ( 4.857 -2.041 -0.883) 5.342 2.585 ( 4.857 2.041 -0.883) 5.342 2.681 ( 2.583 -2.558 -0.207) 3.642 2.681 ( 2.583 2.558 -0.207) 3.642 3.184 ( -0.956 -1.471 -0.708) 1.892 3.184 ( -0.956 1.471 -0.708) 1.892 3.210 ( -0.821 -0.619 0.684) 1.235 3.210 ( -0.821 0.619 0.684) 1.235 3.283 ( 2.016 -0.533 0.392) 2.122 3.283 ( 2.016 0.533 0.392) 2.122 3.371 ( -2.364 -0.890 -0.032) 2.526 3.371 ( -2.364 0.890 -0.032) 2.526 3.516 ( -0.525 -0.333 0.383) 0.730 3.516 ( -0.525 0.333 0.383) 0.730 3.555 ( -1.849 -0.684 -0.341) 2.001 3.555 ( -1.849 0.684 -0.341) 2.001 9.945 ( 8.965 -2.172 -1.015) 9.280 9.945 ( 8.965 2.172 -1.015) 9.280 10.169 ( 0.264 -3.034 0.050) 3.046 10.169 ( 0.264 3.034 0.050) 3.046 10.673 ( 5.407 -1.273 0.131) 5.556 10.673 ( 5.407 1.273 0.131) 5.556 10.850 ( -1.265 -2.814 0.445) 3.117 10.850 ( -1.265 2.814 0.445) 3.117 11.073 ( 0.145 -1.586 0.275) 1.616 11.073 ( 0.145 1.586 0.275) 1.616 11.256 ( -7.750 -2.680 -0.387) 8.210 11.256 ( -7.750 2.680 -0.387) 8.210 18.387 ( 8.276 -2.459 -0.332) 8.640 18.387 ( 8.276 2.459 -0.332) 8.640 18.730 ( -7.126 -1.603 0.705) 7.338 18.730 ( -7.126 1.603 0.705) 7.338 19.199 ( -7.428 -1.657 -0.049) 7.611 19.199 ( -7.428 1.657 -0.049) 7.611 19.270 ( -9.699 -1.833 -0.389) 9.878 19.270 ( -9.699 1.833 -0.389) 9.878 20.597 ( 15.498 -1.619 -0.034) 15.582 20.597 ( 15.498 1.619 -0.034) 15.582 20.801 ( 4.411 -4.514 4.159) 7.558 20.801 ( 4.411 4.514 4.159) 7.558 20.885 ( 1.075 -3.815 -3.581) 5.342 20.885 ( 1.075 3.815 -3.581) 5.342 21.087 ( -6.122 -0.565 0.635) 6.181 21.087 ( -6.122 0.565 0.635) 6.181 21.566 ( 4.251 -0.360 -0.777) 4.337 21.566 ( 4.251 0.360 -0.777) 4.337 21.634 ( 0.914 -0.390 -0.024) 0.994 21.634 ( 0.914 0.390 -0.024) 0.994 43.690 ( 1.099 -0.785 -0.161) 1.360 43.690 ( 1.099 0.785 -0.161) 1.360 43.731 ( -0.727 -0.659 0.179) 0.998 43.731 ( -0.727 0.659 0.179) 0.998 44.171 ( 3.498 -0.968 0.143) 3.632 44.171 ( 3.498 0.968 0.143) 3.632 44.254 ( -0.143 -1.155 -0.188) 1.179 44.254 ( -0.143 1.155 -0.188) 1.179 45.352 ( 8.471 -0.903 -0.036) 8.519 45.352 ( 8.471 0.903 -0.036) 8.519 45.757 ( -9.433 -1.549 0.001) 9.559 45.757 ( -9.433 1.549 0.001) 9.559 46.414 ( 1.249 -0.128 -0.054) 1.257 46.414 ( 1.249 0.128 -0.054) 1.257 46.435 ( 0.344 -0.066 0.041) 0.353 46.435 ( 0.344 0.066 0.041) 0.353 ======================= Grid point 160 (60/60) ======================= q-point: (-0.50 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.457 ( -0.330 -5.723 0.636) 5.768 1.457 ( 0.258 -5.722 0.636) 5.763 1.457 ( -0.258 5.722 0.636) 5.763 1.457 ( 0.330 5.723 0.636) 5.768 1.694 ( -0.766 -1.376 -0.909) 1.818 1.694 ( 0.597 -1.355 -0.909) 1.737 1.694 ( -0.597 1.355 -0.909) 1.737 1.694 ( 0.766 1.376 -0.909) 1.818 1.853 ( -0.250 -5.586 -0.937) 5.670 1.853 ( 0.246 -5.586 -0.937) 5.670 1.853 ( -0.246 5.586 -0.937) 5.670 1.853 ( 0.250 5.586 -0.937) 5.670 2.041 ( -2.948 -3.070 0.449) 4.280 2.041 ( -0.527 -2.706 0.449) 2.793 2.041 ( 0.527 2.706 0.449) 2.793 2.041 ( 2.948 3.070 0.449) 4.280 2.354 ( -1.880 -1.749 0.852) 2.705 2.354 ( -1.141 -1.581 0.852) 2.128 2.354 ( 1.141 1.581 0.852) 2.128 2.354 ( 1.880 1.749 0.852) 2.705 2.680 ( -2.856 -2.043 -0.623) 3.567 2.680 ( 1.789 -1.714 -0.623) 2.555 2.680 ( -1.789 1.714 -0.623) 2.555 2.680 ( 2.856 2.043 -0.623) 3.567 3.186 ( -0.772 -0.717 0.158) 1.065 3.186 ( -0.300 -0.622 0.158) 0.709 3.186 ( 0.300 0.622 0.158) 0.709 3.186 ( 0.772 0.717 0.158) 1.065 3.326 ( -2.067 -0.752 0.578) 2.275 3.326 ( -1.687 0.457 0.578) 1.841 3.326 ( 1.687 -0.457 0.578) 1.841 3.326 ( 2.067 0.752 0.578) 2.275 3.520 ( -1.065 -0.374 -0.400) 1.198 3.520 ( -0.759 -0.008 -0.400) 0.858 3.520 ( 0.759 0.008 -0.400) 0.858 3.520 ( 1.065 0.374 -0.400) 1.198 10.109 ( -5.516 -3.592 -0.627) 6.612 10.109 ( -0.354 -2.308 -0.627) 2.418 10.109 ( 0.354 2.308 -0.627) 2.418 10.109 ( 5.516 3.592 -0.627) 6.612 10.791 ( -3.230 -5.665 0.413) 6.534 10.791 ( 0.128 -5.430 0.413) 5.448 10.791 ( -0.128 5.430 0.413) 5.448 10.791 ( 3.230 5.665 0.413) 6.534 11.117 ( -2.984 -5.684 -0.052) 6.419 11.117 ( -0.090 -5.484 -0.052) 5.485 11.117 ( 0.090 5.484 -0.052) 5.485 11.117 ( 2.984 5.684 -0.052) 6.419 18.568 ( -7.480 -3.632 0.282) 8.320 18.568 ( -4.493 -2.061 0.282) 4.952 18.568 ( 4.493 2.061 0.282) 4.952 18.568 ( 7.480 3.632 0.282) 8.320 19.139 ( -1.031 -5.268 -0.435) 5.385 19.139 ( 0.335 -5.245 -0.435) 5.274 19.139 ( -0.335 5.245 -0.435) 5.274 19.139 ( 1.031 5.268 -0.435) 5.385 20.828 ( -1.188 -12.205 0.513) 12.274 20.828 ( -0.314 -12.192 0.513) 12.207 20.828 ( 0.314 12.192 0.513) 12.207 20.828 ( 1.188 12.205 0.513) 12.274 20.935 ( -3.135 -7.250 0.172) 7.901 20.935 ( -1.918 -7.144 0.172) 7.399 20.935 ( 1.918 7.144 0.172) 7.399 20.935 ( 3.135 7.250 0.172) 7.901 21.630 ( -0.630 -3.047 -0.381) 3.135 21.630 ( -0.146 -3.032 -0.381) 3.059 21.630 ( 0.146 3.032 -0.381) 3.059 21.630 ( 0.630 3.047 -0.381) 3.135 43.713 ( -0.564 -1.995 0.075) 2.075 43.713 ( 0.092 -1.975 0.075) 1.979 43.713 ( -0.092 1.976 0.075) 1.979 43.713 ( 0.564 1.995 0.075) 2.075 44.231 ( -1.098 -3.579 -0.126) 3.746 44.231 ( 0.043 -3.537 -0.126) 3.539 44.231 ( -0.043 3.537 -0.126) 3.539 44.231 ( 1.098 3.579 -0.126) 3.746 45.549 ( -9.534 -2.088 0.013) 9.760 45.549 ( -8.577 -0.168 0.013) 8.579 45.549 ( 8.577 0.168 0.013) 8.579 45.549 ( 9.534 2.088 0.013) 9.760 46.434 ( -0.140 -1.514 0.004) 1.520 46.434 ( -0.044 -1.512 0.004) 1.513 46.434 ( 0.044 1.512 0.004) 1.513 46.434 ( 0.140 1.514 0.004) 1.520 =================== 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 3/20160 10.0 153.865 186.443 175.813 0.000 0.000 -0.000 3/20160 20.0 28.161 36.415 31.230 0.000 0.000 -0.000 3/20160 30.0 12.465 15.869 13.398 0.000 0.000 -0.000 3/20160 40.0 7.822 9.825 8.261 0.000 0.000 -0.000 3/20160 50.0 5.742 7.149 6.000 0.000 0.000 -0.000 3/20160 60.0 4.564 5.651 4.738 0.000 0.000 -0.000 3/20160 70.0 3.797 4.686 3.926 0.000 0.000 -0.000 3/20160 80.0 3.252 4.006 3.354 0.000 0.000 -0.000 3/20160 90.0 2.843 3.498 2.928 0.000 0.000 -0.000 3/20160 100.0 2.523 3.102 2.596 0.000 0.000 -0.000 3/20160 110.0 2.267 2.785 2.330 0.000 0.000 -0.000 3/20160 120.0 2.056 2.525 2.113 0.000 0.000 -0.000 3/20160 130.0 1.881 2.308 1.932 0.000 0.000 -0.000 3/20160 140.0 1.733 2.124 1.779 0.000 0.000 -0.000 3/20160 150.0 1.606 1.967 1.648 0.000 0.000 -0.000 3/20160 160.0 1.496 1.831 1.535 0.000 0.000 -0.000 3/20160 170.0 1.401 1.712 1.436 0.000 0.000 -0.000 3/20160 180.0 1.317 1.607 1.349 0.000 0.000 -0.000 3/20160 190.0 1.242 1.515 1.272 0.000 0.000 -0.000 3/20160 200.0 1.176 1.432 1.203 0.000 0.000 -0.000 3/20160 210.0 1.116 1.358 1.141 0.000 0.000 -0.000 3/20160 220.0 1.062 1.291 1.086 0.000 0.000 -0.000 3/20160 230.0 1.014 1.230 1.035 0.000 0.000 -0.000 3/20160 240.0 0.969 1.175 0.989 0.000 0.000 -0.000 3/20160 250.0 0.929 1.125 0.947 0.000 0.000 -0.000 3/20160 260.0 0.891 1.078 0.908 0.000 0.000 -0.000 3/20160 270.0 0.857 1.036 0.873 0.000 0.000 -0.000 3/20160 280.0 0.825 0.996 0.840 0.000 0.000 -0.000 3/20160 290.0 0.796 0.960 0.809 0.000 0.000 -0.000 3/20160 300.0 0.768 0.926 0.781 0.000 0.000 -0.000 3/20160 310.0 0.743 0.895 0.755 0.000 0.000 -0.000 3/20160 320.0 0.719 0.865 0.730 0.000 0.000 -0.000 3/20160 330.0 0.697 0.838 0.707 0.000 0.000 -0.000 3/20160 340.0 0.676 0.812 0.685 0.000 0.000 -0.000 3/20160 350.0 0.656 0.788 0.665 0.000 0.000 -0.000 3/20160 360.0 0.637 0.765 0.646 0.000 0.000 -0.000 3/20160 370.0 0.620 0.743 0.627 0.000 0.000 -0.000 3/20160 380.0 0.603 0.723 0.610 0.000 0.000 -0.000 3/20160 390.0 0.587 0.704 0.594 0.000 0.000 -0.000 3/20160 400.0 0.572 0.685 0.579 0.000 0.000 -0.000 3/20160 410.0 0.558 0.668 0.564 0.000 0.000 -0.000 3/20160 420.0 0.544 0.652 0.550 0.000 0.000 -0.000 3/20160 430.0 0.532 0.636 0.537 0.000 0.000 -0.000 3/20160 440.0 0.519 0.621 0.524 0.000 0.000 -0.000 3/20160 450.0 0.508 0.607 0.512 0.000 0.000 -0.000 3/20160 460.0 0.496 0.593 0.501 0.000 0.000 -0.000 3/20160 470.0 0.486 0.580 0.490 0.000 0.000 -0.000 3/20160 480.0 0.475 0.568 0.479 0.000 0.000 -0.000 3/20160 490.0 0.466 0.556 0.469 0.000 0.000 -0.000 3/20160 500.0 0.456 0.545 0.460 0.000 0.000 -0.000 3/20160 510.0 0.447 0.534 0.450 0.000 0.000 -0.000 3/20160 520.0 0.438 0.523 0.442 0.000 0.000 -0.000 3/20160 530.0 0.430 0.513 0.433 0.000 0.000 -0.000 3/20160 540.0 0.422 0.503 0.425 0.000 0.000 -0.000 3/20160 550.0 0.414 0.494 0.417 0.000 0.000 -0.000 3/20160 560.0 0.407 0.485 0.409 0.000 0.000 -0.000 3/20160 570.0 0.399 0.476 0.402 0.000 0.000 -0.000 3/20160 580.0 0.392 0.468 0.395 0.000 0.000 -0.000 3/20160 590.0 0.386 0.460 0.388 0.000 0.000 -0.000 3/20160 600.0 0.379 0.452 0.381 0.000 0.000 -0.000 3/20160 610.0 0.373 0.445 0.375 0.000 0.000 -0.000 3/20160 620.0 0.367 0.437 0.369 0.000 0.000 -0.000 3/20160 630.0 0.361 0.430 0.363 0.000 0.000 -0.000 3/20160 640.0 0.355 0.423 0.357 0.000 0.000 -0.000 3/20160 650.0 0.350 0.417 0.351 0.000 0.000 -0.000 3/20160 660.0 0.344 0.410 0.346 0.000 0.000 -0.000 3/20160 670.0 0.339 0.404 0.341 0.000 0.000 -0.000 3/20160 680.0 0.334 0.398 0.336 0.000 0.000 -0.000 3/20160 690.0 0.329 0.392 0.331 0.000 0.000 -0.000 3/20160 700.0 0.325 0.387 0.326 0.000 0.000 -0.000 3/20160 710.0 0.320 0.381 0.321 0.000 0.000 -0.000 3/20160 720.0 0.316 0.376 0.317 0.000 0.000 -0.000 3/20160 730.0 0.311 0.371 0.312 0.000 0.000 -0.000 3/20160 740.0 0.307 0.365 0.308 0.000 0.000 -0.000 3/20160 750.0 0.303 0.361 0.304 0.000 0.000 -0.000 3/20160 760.0 0.299 0.356 0.300 0.000 0.000 -0.000 3/20160 770.0 0.295 0.351 0.296 0.000 0.000 -0.000 3/20160 780.0 0.291 0.347 0.292 0.000 0.000 -0.000 3/20160 790.0 0.287 0.342 0.288 0.000 0.000 -0.000 3/20160 800.0 0.284 0.338 0.284 0.000 0.000 -0.000 3/20160 810.0 0.280 0.334 0.281 0.000 0.000 -0.000 3/20160 820.0 0.277 0.329 0.277 0.000 0.000 -0.000 3/20160 830.0 0.274 0.325 0.274 0.000 0.000 -0.000 3/20160 840.0 0.270 0.322 0.271 0.000 0.000 -0.000 3/20160 850.0 0.267 0.318 0.267 0.000 0.000 -0.000 3/20160 860.0 0.264 0.314 0.264 0.000 0.000 -0.000 3/20160 870.0 0.261 0.310 0.261 0.000 0.000 -0.000 3/20160 880.0 0.258 0.307 0.258 0.000 0.000 -0.000 3/20160 890.0 0.255 0.303 0.255 0.000 0.000 -0.000 3/20160 900.0 0.252 0.300 0.252 0.000 0.000 -0.000 3/20160 910.0 0.249 0.297 0.250 0.000 0.000 -0.000 3/20160 920.0 0.247 0.293 0.247 0.000 0.000 -0.000 3/20160 930.0 0.244 0.290 0.244 0.000 0.000 -0.000 3/20160 940.0 0.241 0.287 0.242 0.000 0.000 -0.000 3/20160 950.0 0.239 0.284 0.239 0.000 0.000 -0.000 3/20160 960.0 0.236 0.281 0.236 0.000 0.000 -0.000 3/20160 970.0 0.234 0.278 0.234 0.000 0.000 -0.000 3/20160 980.0 0.231 0.275 0.232 0.000 0.000 -0.000 3/20160 990.0 0.229 0.273 0.229 0.000 0.000 -0.000 3/20160 1000.0 0.227 0.270 0.227 0.000 0.000 -0.000 3/20160 Thermal conductivity related properties were written into "kappa-m685.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 22:04:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|