----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 02:38:18]------------------------- 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 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnna (52) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.917810090000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.232684860000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.469336849999998 Atomic positions (fractional): *1 N 0.49411902056544 0.40501162309765 0.16792101442332 14.007 2 N 0.49411902056544 0.09498837690235 0.33207898557668 14.007 3 N 0.00588097943456 0.59498837690235 0.16792101442332 14.007 4 N 0.00588097943456 0.90501162309765 0.33207898557668 14.007 5 N 0.50588097943456 0.59498837690235 0.83207898557668 14.007 6 N 0.50588097943456 0.90501162309765 0.66792101442332 14.007 7 N 0.99411902056544 0.40501162309765 0.83207898557668 14.007 8 N 0.99411902056544 0.09498837690235 0.66792101442332 14.007 *9 N 0.12419087266686 0.35292228195735 0.37625937762213 14.007 10 N 0.12419087266686 0.14707771804265 0.12374062237787 14.007 11 N 0.37580912733314 0.64707771804265 0.37625937762213 14.007 12 N 0.37580912733314 0.85292228195735 0.12374062237787 14.007 13 N 0.87580912733314 0.85292228195735 0.87625937762213 14.007 14 N 0.62419087266686 0.35292228195735 0.62374062237787 14.007 15 N 0.62419087266686 0.14707771804265 0.87625937762213 14.007 16 N 0.87580912733314 0.64707771804265 0.62374062237787 14.007 *17 Ga 0.84053336833216 0.25000000000000 0.75000000000000 69.723 18 Ga 0.65946663166784 0.75000000000000 0.75000000000000 69.723 19 Ga 0.15946663166784 0.75000000000000 0.25000000000000 69.723 20 Ga 0.34053336833217 0.25000000000000 0.25000000000000 69.723 *21 Ga 0.25000000000000 0.00000000000000 0.22956574464543 69.723 22 Ga 0.75000000000000 0.50000000000000 0.72956574464543 69.723 23 Ga 0.75000000000000 0.00000000000000 0.77043425535457 69.723 24 Ga 0.25000000000000 0.50000000000000 0.27043425535457 69.723 *25 Sr 0.25000000000000 0.50000000000000 0.59601574319120 87.620 26 Sr 0.25000000000000 0.00000000000000 0.90398425680880 87.620 27 Sr 0.75000000000000 0.50000000000000 0.40398425680880 87.620 28 Sr 0.75000000000000 0.00000000000000 0.09601574319120 87.620 *29 Sr 0.39169317691694 0.15398973772602 0.58791972464306 87.620 30 Sr 0.39169317691694 0.34601026227398 0.91208027535694 87.620 31 Sr 0.10830682308306 0.84601026227398 0.58791972464306 87.620 32 Sr 0.10830682308306 0.65398973772602 0.91208027535694 87.620 33 Sr 0.60830682308306 0.84601026227398 0.41208027535694 87.620 34 Sr 0.60830682308306 0.65398973772602 0.08791972464306 87.620 35 Sr 0.89169317691694 0.15398973772602 0.41208027535694 87.620 36 Sr 0.89169317691694 0.34601026227398 0.08791972464306 87.620 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.917810090000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.232684860000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.469336849999998 Atomic positions (fractional): *1 N 0.49411902056544 0.40501162309765 0.16792101442332 14.007 > 1 2 N 0.49411902056544 0.09498837690235 0.33207898557668 14.007 > 2 3 N 0.00588097943456 0.59498837690235 0.16792101442332 14.007 > 3 4 N 0.00588097943456 0.90501162309765 0.33207898557668 14.007 > 4 5 N 0.50588097943456 0.59498837690235 0.83207898557668 14.007 > 5 6 N 0.50588097943456 0.90501162309765 0.66792101442332 14.007 > 6 7 N 0.99411902056544 0.40501162309765 0.83207898557668 14.007 > 7 8 N 0.99411902056544 0.09498837690235 0.66792101442332 14.007 > 8 *9 N 0.12419087266686 0.35292228195735 0.37625937762213 14.007 > 9 10 N 0.12419087266686 0.14707771804265 0.12374062237787 14.007 > 10 11 N 0.37580912733314 0.64707771804265 0.37625937762213 14.007 > 11 12 N 0.37580912733314 0.85292228195735 0.12374062237787 14.007 > 12 13 N 0.87580912733314 0.85292228195735 0.87625937762213 14.007 > 13 14 N 0.62419087266686 0.35292228195735 0.62374062237787 14.007 > 14 15 N 0.62419087266686 0.14707771804265 0.87625937762213 14.007 > 15 16 N 0.87580912733314 0.64707771804265 0.62374062237787 14.007 > 16 *17 Ga 0.84053336833216 0.25000000000000 0.75000000000000 69.723 > 17 18 Ga 0.65946663166784 0.75000000000000 0.75000000000000 69.723 > 18 19 Ga 0.15946663166784 0.75000000000000 0.25000000000000 69.723 > 19 20 Ga 0.34053336833217 0.25000000000000 0.25000000000000 69.723 > 20 *21 Ga 0.25000000000000 0.00000000000000 0.22956574464543 69.723 > 21 22 Ga 0.75000000000000 0.50000000000000 0.72956574464543 69.723 > 22 23 Ga 0.75000000000000 0.00000000000000 0.77043425535457 69.723 > 23 24 Ga 0.25000000000000 0.50000000000000 0.27043425535457 69.723 > 24 *25 Sr 0.25000000000000 0.50000000000000 0.59601574319120 87.620 > 25 26 Sr 0.25000000000000 0.00000000000000 0.90398425680880 87.620 > 26 27 Sr 0.75000000000000 0.50000000000000 0.40398425680880 87.620 > 27 28 Sr 0.75000000000000 0.00000000000000 0.09601574319120 87.620 > 28 *29 Sr 0.39169317691694 0.15398973772602 0.58791972464306 87.620 > 29 30 Sr 0.39169317691694 0.34601026227398 0.91208027535694 87.620 > 30 31 Sr 0.10830682308306 0.84601026227398 0.58791972464306 87.620 > 31 32 Sr 0.10830682308306 0.65398973772602 0.91208027535694 87.620 > 32 33 Sr 0.60830682308306 0.84601026227398 0.41208027535694 87.620 > 33 34 Sr 0.60830682308306 0.65398973772602 0.08791972464306 87.620 > 34 35 Sr 0.89169317691694 0.15398973772602 0.41208027535694 87.620 > 35 36 Sr 0.89169317691694 0.34601026227398 0.08791972464306 87.620 > 36 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.835620179999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.232684860000001 0.000000000000000 c 0.000000000000000 0.000000000000000 18.938673699999995 Atomic positions (fractional): *1 N 0.24705951028272 0.40501162309765 0.08396050721166 14.007 > 1 2 N 0.74705951028272 0.40501162309765 0.08396050721166 14.007 > 1 3 N 0.24705951028272 0.40501162309765 0.58396050721166 14.007 > 1 4 N 0.74705951028272 0.40501162309765 0.58396050721166 14.007 > 1 5 N 0.24705951028272 0.09498837690235 0.16603949278834 14.007 > 2 6 N 0.74705951028272 0.09498837690235 0.16603949278834 14.007 > 2 7 N 0.24705951028272 0.09498837690235 0.66603949278834 14.007 > 2 8 N 0.74705951028272 0.09498837690235 0.66603949278834 14.007 > 2 9 N 0.00294048971728 0.59498837690235 0.08396050721166 14.007 > 3 10 N 0.50294048971728 0.59498837690235 0.08396050721166 14.007 > 3 11 N 0.00294048971728 0.59498837690235 0.58396050721166 14.007 > 3 12 N 0.50294048971728 0.59498837690235 0.58396050721166 14.007 > 3 13 N 0.00294048971728 0.90501162309765 0.16603949278834 14.007 > 4 14 N 0.50294048971728 0.90501162309765 0.16603949278834 14.007 > 4 15 N 0.00294048971728 0.90501162309765 0.66603949278834 14.007 > 4 16 N 0.50294048971728 0.90501162309765 0.66603949278834 14.007 > 4 17 N 0.25294048971728 0.59498837690235 0.41603949278834 14.007 > 5 18 N 0.75294048971728 0.59498837690235 0.41603949278834 14.007 > 5 19 N 0.25294048971728 0.59498837690235 0.91603949278834 14.007 > 5 20 N 0.75294048971728 0.59498837690235 0.91603949278834 14.007 > 5 21 N 0.25294048971728 0.90501162309765 0.33396050721166 14.007 > 6 22 N 0.75294048971728 0.90501162309765 0.33396050721166 14.007 > 6 23 N 0.25294048971728 0.90501162309765 0.83396050721166 14.007 > 6 24 N 0.75294048971728 0.90501162309765 0.83396050721166 14.007 > 6 25 N 0.49705951028272 0.40501162309765 0.41603949278834 14.007 > 7 26 N 0.99705951028272 0.40501162309765 0.41603949278834 14.007 > 7 27 N 0.49705951028272 0.40501162309765 0.91603949278834 14.007 > 7 28 N 0.99705951028272 0.40501162309765 0.91603949278834 14.007 > 7 29 N 0.49705951028272 0.09498837690235 0.33396050721166 14.007 > 8 30 N 0.99705951028272 0.09498837690235 0.33396050721166 14.007 > 8 31 N 0.49705951028272 0.09498837690235 0.83396050721166 14.007 > 8 32 N 0.99705951028272 0.09498837690235 0.83396050721166 14.007 > 8 *33 N 0.06209543633343 0.35292228195735 0.18812968881107 14.007 > 9 34 N 0.56209543633343 0.35292228195735 0.18812968881107 14.007 > 9 35 N 0.06209543633343 0.35292228195735 0.68812968881107 14.007 > 9 36 N 0.56209543633343 0.35292228195735 0.68812968881107 14.007 > 9 37 N 0.06209543633343 0.14707771804265 0.06187031118893 14.007 > 10 38 N 0.56209543633343 0.14707771804265 0.06187031118893 14.007 > 10 39 N 0.06209543633343 0.14707771804265 0.56187031118893 14.007 > 10 40 N 0.56209543633343 0.14707771804265 0.56187031118893 14.007 > 10 41 N 0.18790456366657 0.64707771804265 0.18812968881107 14.007 > 11 42 N 0.68790456366657 0.64707771804265 0.18812968881107 14.007 > 11 43 N 0.18790456366657 0.64707771804265 0.68812968881107 14.007 > 11 44 N 0.68790456366657 0.64707771804265 0.68812968881107 14.007 > 11 45 N 0.18790456366657 0.85292228195735 0.06187031118893 14.007 > 12 46 N 0.68790456366657 0.85292228195735 0.06187031118893 14.007 > 12 47 N 0.18790456366657 0.85292228195735 0.56187031118893 14.007 > 12 48 N 0.68790456366657 0.85292228195735 0.56187031118893 14.007 > 12 49 N 0.43790456366657 0.85292228195735 0.43812968881107 14.007 > 13 50 N 0.93790456366657 0.85292228195735 0.43812968881107 14.007 > 13 51 N 0.43790456366657 0.85292228195735 0.93812968881107 14.007 > 13 52 N 0.93790456366657 0.85292228195735 0.93812968881107 14.007 > 13 53 N 0.31209543633343 0.35292228195735 0.31187031118893 14.007 > 14 54 N 0.81209543633343 0.35292228195735 0.31187031118893 14.007 > 14 55 N 0.31209543633343 0.35292228195735 0.81187031118893 14.007 > 14 56 N 0.81209543633343 0.35292228195735 0.81187031118893 14.007 > 14 57 N 0.31209543633343 0.14707771804265 0.43812968881107 14.007 > 15 58 N 0.81209543633343 0.14707771804265 0.43812968881107 14.007 > 15 59 N 0.31209543633343 0.14707771804265 0.93812968881107 14.007 > 15 60 N 0.81209543633343 0.14707771804265 0.93812968881107 14.007 > 15 61 N 0.43790456366657 0.64707771804265 0.31187031118893 14.007 > 16 62 N 0.93790456366657 0.64707771804265 0.31187031118893 14.007 > 16 63 N 0.43790456366657 0.64707771804265 0.81187031118893 14.007 > 16 64 N 0.93790456366657 0.64707771804265 0.81187031118893 14.007 > 16 *65 Ga 0.42026668416608 0.25000000000000 0.37500000000000 69.723 > 17 66 Ga 0.92026668416608 0.25000000000000 0.37500000000000 69.723 > 17 67 Ga 0.42026668416608 0.25000000000000 0.87500000000000 69.723 > 17 68 Ga 0.92026668416608 0.25000000000000 0.87500000000000 69.723 > 17 69 Ga 0.32973331583392 0.75000000000000 0.37500000000000 69.723 > 18 70 Ga 0.82973331583392 0.75000000000000 0.37500000000000 69.723 > 18 71 Ga 0.32973331583392 0.75000000000000 0.87500000000000 69.723 > 18 72 Ga 0.82973331583392 0.75000000000000 0.87500000000000 69.723 > 18 73 Ga 0.07973331583392 0.75000000000000 0.12500000000000 69.723 > 19 74 Ga 0.57973331583392 0.75000000000000 0.12500000000000 69.723 > 19 75 Ga 0.07973331583392 0.75000000000000 0.62500000000000 69.723 > 19 76 Ga 0.57973331583392 0.75000000000000 0.62500000000000 69.723 > 19 77 Ga 0.17026668416608 0.25000000000000 0.12500000000000 69.723 > 20 78 Ga 0.67026668416608 0.25000000000000 0.12500000000000 69.723 > 20 79 Ga 0.17026668416608 0.25000000000000 0.62500000000000 69.723 > 20 80 Ga 0.67026668416608 0.25000000000000 0.62500000000000 69.723 > 20 *81 Ga 0.12500000000000 0.00000000000000 0.11478287232272 69.723 > 21 82 Ga 0.62500000000000 0.00000000000000 0.11478287232272 69.723 > 21 83 Ga 0.12500000000000 0.00000000000000 0.61478287232272 69.723 > 21 84 Ga 0.62500000000000 0.00000000000000 0.61478287232272 69.723 > 21 85 Ga 0.37500000000000 0.50000000000000 0.36478287232272 69.723 > 22 86 Ga 0.87500000000000 0.50000000000000 0.36478287232272 69.723 > 22 87 Ga 0.37500000000000 0.50000000000000 0.86478287232272 69.723 > 22 88 Ga 0.87500000000000 0.50000000000000 0.86478287232272 69.723 > 22 89 Ga 0.37500000000000 0.00000000000000 0.38521712767728 69.723 > 23 90 Ga 0.87500000000000 0.00000000000000 0.38521712767728 69.723 > 23 91 Ga 0.37500000000000 0.00000000000000 0.88521712767728 69.723 > 23 92 Ga 0.87500000000000 0.00000000000000 0.88521712767728 69.723 > 23 93 Ga 0.12500000000000 0.50000000000000 0.13521712767728 69.723 > 24 94 Ga 0.62500000000000 0.50000000000000 0.13521712767728 69.723 > 24 95 Ga 0.12500000000000 0.50000000000000 0.63521712767728 69.723 > 24 96 Ga 0.62500000000000 0.50000000000000 0.63521712767728 69.723 > 24 *97 Sr 0.12500000000000 0.50000000000000 0.29800787159560 87.620 > 25 98 Sr 0.62500000000000 0.50000000000000 0.29800787159560 87.620 > 25 99 Sr 0.12500000000000 0.50000000000000 0.79800787159560 87.620 > 25 100 Sr 0.62500000000000 0.50000000000000 0.79800787159560 87.620 > 25 101 Sr 0.12500000000000 0.00000000000000 0.45199212840440 87.620 > 26 102 Sr 0.62500000000000 0.00000000000000 0.45199212840440 87.620 > 26 103 Sr 0.12500000000000 0.00000000000000 0.95199212840440 87.620 > 26 104 Sr 0.62500000000000 0.00000000000000 0.95199212840440 87.620 > 26 105 Sr 0.37500000000000 0.50000000000000 0.20199212840440 87.620 > 27 106 Sr 0.87500000000000 0.50000000000000 0.20199212840440 87.620 > 27 107 Sr 0.37500000000000 0.50000000000000 0.70199212840440 87.620 > 27 108 Sr 0.87500000000000 0.50000000000000 0.70199212840440 87.620 > 27 109 Sr 0.37500000000000 0.00000000000000 0.04800787159560 87.620 > 28 110 Sr 0.87500000000000 0.00000000000000 0.04800787159560 87.620 > 28 111 Sr 0.37500000000000 0.00000000000000 0.54800787159560 87.620 > 28 112 Sr 0.87500000000000 0.00000000000000 0.54800787159560 87.620 > 28 *113 Sr 0.19584658845847 0.15398973772602 0.29395986232153 87.620 > 29 114 Sr 0.69584658845847 0.15398973772602 0.29395986232153 87.620 > 29 115 Sr 0.19584658845847 0.15398973772602 0.79395986232153 87.620 > 29 116 Sr 0.69584658845847 0.15398973772602 0.79395986232153 87.620 > 29 117 Sr 0.19584658845847 0.34601026227398 0.45604013767847 87.620 > 30 118 Sr 0.69584658845847 0.34601026227398 0.45604013767847 87.620 > 30 119 Sr 0.19584658845847 0.34601026227398 0.95604013767847 87.620 > 30 120 Sr 0.69584658845847 0.34601026227398 0.95604013767847 87.620 > 30 121 Sr 0.05415341154153 0.84601026227398 0.29395986232153 87.620 > 31 122 Sr 0.55415341154153 0.84601026227398 0.29395986232153 87.620 > 31 123 Sr 0.05415341154153 0.84601026227398 0.79395986232153 87.620 > 31 124 Sr 0.55415341154153 0.84601026227398 0.79395986232153 87.620 > 31 125 Sr 0.05415341154153 0.65398973772602 0.45604013767847 87.620 > 32 126 Sr 0.55415341154153 0.65398973772602 0.45604013767847 87.620 > 32 127 Sr 0.05415341154153 0.65398973772602 0.95604013767847 87.620 > 32 128 Sr 0.55415341154153 0.65398973772602 0.95604013767847 87.620 > 32 129 Sr 0.30415341154153 0.84601026227398 0.20604013767847 87.620 > 33 130 Sr 0.80415341154153 0.84601026227398 0.20604013767847 87.620 > 33 131 Sr 0.30415341154153 0.84601026227398 0.70604013767847 87.620 > 33 132 Sr 0.80415341154153 0.84601026227398 0.70604013767847 87.620 > 33 133 Sr 0.30415341154153 0.65398973772602 0.04395986232153 87.620 > 34 134 Sr 0.80415341154153 0.65398973772602 0.04395986232153 87.620 > 34 135 Sr 0.30415341154153 0.65398973772602 0.54395986232153 87.620 > 34 136 Sr 0.80415341154153 0.65398973772602 0.54395986232153 87.620 > 34 137 Sr 0.44584658845847 0.15398973772602 0.20604013767847 87.620 > 35 138 Sr 0.94584658845847 0.15398973772602 0.20604013767847 87.620 > 35 139 Sr 0.44584658845847 0.15398973772602 0.70604013767847 87.620 > 35 140 Sr 0.94584658845847 0.15398973772602 0.70604013767847 87.620 > 35 141 Sr 0.44584658845847 0.34601026227398 0.04395986232153 87.620 > 36 142 Sr 0.94584658845847 0.34601026227398 0.04395986232153 87.620 > 36 143 Sr 0.44584658845847 0.34601026227398 0.54395986232153 87.620 > 36 144 Sr 0.94584658845847 0.34601026227398 0.54395986232153 87.620 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.0910006 0.0000000 0.0000000 0.0000000 6.6585625 0.0000000 0.0000000 0.0000000 6.1648166 -------------------------- Born effective charges -------------------------- 1 N -2.9422727 -0.2268702 0.5137420 0.0075136 -3.1833618 -0.0498317 0.4549276 -0.0855308 -2.6764312 2 N -2.9422727 0.2268702 -0.5137420 -0.0075136 -3.1833618 -0.0498317 -0.4549276 -0.0855308 -2.6764312 3 N -2.9422727 -0.2268702 -0.5137420 0.0075136 -3.1833618 0.0498317 -0.4549276 0.0855308 -2.6764312 4 N -2.9422727 0.2268702 0.5137420 -0.0075136 -3.1833618 0.0498317 0.4549276 0.0855308 -2.6764312 5 N -2.9422727 -0.2268702 0.5137420 0.0075136 -3.1833618 -0.0498317 0.4549276 -0.0855308 -2.6764312 6 N -2.9422727 0.2268702 -0.5137420 -0.0075136 -3.1833618 -0.0498317 -0.4549276 -0.0855308 -2.6764312 7 N -2.9422727 -0.2268702 -0.5137420 0.0075136 -3.1833618 0.0498317 -0.4549276 0.0855308 -2.6764312 8 N -2.9422727 0.2268702 0.5137420 -0.0075136 -3.1833618 0.0498317 0.4549276 0.0855308 -2.6764312 9 N -2.6308562 -0.1685358 0.3826002 -0.0013830 -3.3712297 0.0254402 0.3760900 -0.0541666 -2.6816310 10 N -2.6308562 0.1685358 -0.3826002 0.0013830 -3.3712297 0.0254402 -0.3760900 -0.0541666 -2.6816310 11 N -2.6308562 -0.1685358 -0.3826002 -0.0013830 -3.3712297 -0.0254402 -0.3760900 0.0541666 -2.6816310 12 N -2.6308562 0.1685358 0.3826002 0.0013830 -3.3712297 -0.0254402 0.3760900 0.0541666 -2.6816310 13 N -2.6308562 0.1685358 -0.3826002 0.0013830 -3.3712297 0.0254402 -0.3760900 -0.0541666 -2.6816310 14 N -2.6308562 -0.1685358 -0.3826002 -0.0013830 -3.3712297 -0.0254402 -0.3760900 0.0541666 -2.6816310 15 N -2.6308562 0.1685358 0.3826002 0.0013830 -3.3712297 -0.0254402 0.3760900 0.0541666 -2.6816310 16 N -2.6308562 -0.1685358 0.3826002 -0.0013830 -3.3712297 0.0254402 0.3760900 -0.0541666 -2.6816310 17 Ga 1.8561337 0.0000000 0.0000000 0.0000000 3.1615398 -0.1633193 0.0000000 -0.1340039 1.7157284 18 Ga 1.8561337 0.0000000 0.0000000 0.0000000 3.1615398 0.1633193 0.0000000 0.1340039 1.7157284 19 Ga 1.8561337 0.0000000 0.0000000 0.0000000 3.1615398 -0.1633193 0.0000000 -0.1340039 1.7157284 20 Ga 1.8561337 0.0000000 0.0000000 0.0000000 3.1615398 0.1633193 0.0000000 0.1340039 1.7157284 21 Ga 1.8327008 0.0328418 0.0000000 0.2568768 2.9320676 0.0000000 0.0000000 0.0000000 1.5224889 22 Ga 1.8327008 -0.0328418 0.0000000 -0.2568768 2.9320676 0.0000000 0.0000000 0.0000000 1.5224889 23 Ga 1.8327008 0.0328418 0.0000000 0.2568768 2.9320676 0.0000000 0.0000000 0.0000000 1.5224889 24 Ga 1.8327008 -0.0328418 0.0000000 -0.2568768 2.9320676 0.0000000 0.0000000 0.0000000 1.5224889 25 Sr 2.7647658 -0.0748713 0.0000000 -0.1133180 2.0848749 0.0000000 0.0000000 0.0000000 2.6221860 26 Sr 2.7647658 0.0748713 0.0000000 0.1133180 2.0848749 0.0000000 0.0000000 0.0000000 2.6221860 27 Sr 2.7647658 -0.0748713 0.0000000 -0.1133180 2.0848749 0.0000000 0.0000000 0.0000000 2.6221860 28 Sr 2.7647658 0.0748713 0.0000000 0.1133180 2.0848749 0.0000000 0.0000000 0.0000000 2.6221860 29 Sr 2.3463288 0.1887479 0.2342788 0.2248407 2.4653503 -0.1945064 0.1531257 -0.1970618 2.4278606 30 Sr 2.3463288 -0.1887479 -0.2342788 -0.2248407 2.4653503 -0.1945064 -0.1531257 -0.1970618 2.4278606 31 Sr 2.3463288 0.1887479 -0.2342788 0.2248407 2.4653503 0.1945064 -0.1531257 0.1970618 2.4278606 32 Sr 2.3463288 -0.1887479 0.2342788 -0.2248407 2.4653503 0.1945064 0.1531257 0.1970618 2.4278606 33 Sr 2.3463288 0.1887479 0.2342788 0.2248407 2.4653503 -0.1945064 0.1531257 -0.1970618 2.4278606 34 Sr 2.3463288 -0.1887479 -0.2342788 -0.2248407 2.4653503 -0.1945064 -0.1531257 -0.1970618 2.4278606 35 Sr 2.3463288 0.1887479 -0.2342788 0.2248407 2.4653503 0.1945064 -0.1531257 0.1970618 2.4278606 36 Sr 2.3463288 -0.1887479 0.2342788 -0.2248407 2.4653503 0.1945064 0.1531257 0.1970618 2.4278606 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3061 Number of blocks in projector: 3061 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: 660 Use submatrix version of eigh solver. (1) Block: 500 / 660 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 660 / 660 (1) 152 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 636 Use submatrix version of eigh solver. (1) Block: 500 / 636 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 492 eigenvectors found. (1) Block: 636 / 636 (1) 130 eigenvectors found. (1) Complementary block size: 14 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 628 Use submatrix version of eigh solver. (1) Block: 500 / 628 (2) Block: 250 / 500 (2) 244 eigenvectors found. (2) Block: 500 / 500 (2) 244 eigenvectors found. (2) Complementary block size: 12 (2) Compute compressed projector. (2) Use standard solver. (2) 6 eigenvectors found. (1) 494 eigenvectors found. (1) Block: 628 / 628 (1) 124 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 4 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 379 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 379 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 379 Use standard eigh solver. Tree of FC basis block matrices: - (3061, 3019), data: False |-- (379, 373), data: True |-- (379, 373), data: True |-- (379, 373), data: True |-- (628, 622), data: False |-- (628, 4), data: (628, 10) @ (10, 4) |-- (128, 124), data: True |-- (500, 494), data: False |-- (500, 6), data: (500, 12) @ (12, 6) |-- (250, 244), data: True |-- (250, 244), data: True |-- (636, 628), data: False |-- (636, 6), data: (636, 14) @ (14, 6) |-- (136, 130), data: True |-- (500, 492), data: False |-- (500, 8), data: (500, 16) @ (16, 8) |-- (250, 242), data: True |-- (250, 242), data: True |-- (660, 650), data: False |-- (660, 8), data: (660, 18) @ (18, 8) |-- (160, 152), data: True |-- (500, 490), data: False |-- (500, 10), data: (500, 20) @ (20, 10) |-- (250, 240), data: True |-- (250, 240), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.006 Solver_block: 100 / 560 - Time: 2.274 Solver_block: 200 / 560 - Time: 2.527 Solver_block: 300 / 560 - Time: 1.105 Solver_block: 400 / 560 - Time: 1.049 Solver_block: 500 / 560 - Time: 0.980 Solver_block: 560 / 560 - Time: 0.672 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 8.837 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3061 Number of blocks in projector: 3061 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: 660 Use submatrix version of eigh solver. (1) Block: 500 / 660 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 660 / 660 (1) 152 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 636 Use submatrix version of eigh solver. (1) Block: 500 / 636 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 492 eigenvectors found. (1) Block: 636 / 636 (1) 130 eigenvectors found. (1) Complementary block size: 14 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 628 Use submatrix version of eigh solver. (1) Block: 500 / 628 (2) Block: 250 / 500 (2) 244 eigenvectors found. (2) Block: 500 / 500 (2) 244 eigenvectors found. (2) Complementary block size: 12 (2) Compute compressed projector. (2) Use standard solver. (2) 6 eigenvectors found. (1) 494 eigenvectors found. (1) Block: 628 / 628 (1) 124 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 4 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 379 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 379 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 379 Use standard eigh solver. Tree of FC basis block matrices: - (3061, 3019), data: False |-- (379, 373), data: True |-- (379, 373), data: True |-- (379, 373), data: True |-- (628, 622), data: False |-- (628, 4), data: (628, 10) @ (10, 4) |-- (128, 124), data: True |-- (500, 494), data: False |-- (500, 6), data: (500, 12) @ (12, 6) |-- (250, 244), data: True |-- (250, 244), data: True |-- (636, 628), data: False |-- (636, 6), data: (636, 14) @ (14, 6) |-- (136, 130), data: True |-- (500, 492), data: False |-- (500, 8), data: (500, 16) @ (16, 8) |-- (250, 242), data: True |-- (250, 242), data: True |-- (660, 650), data: False |-- (660, 8), data: (660, 18) @ (18, 8) |-- (160, 152), data: True |-- (500, 490), data: False |-- (500, 10), data: (500, 20) @ (20, 10) |-- (250, 240), data: True |-- (250, 240), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 02:39:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 02:39:14]------------------------- 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 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnna (52) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.917810090000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.232684860000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.469336849999998 Atomic positions (fractional): 1 N 0.49411902056544 0.40501162309765 0.16792101442332 14.007 2 N 0.49411902056544 0.09498837690235 0.33207898557668 14.007 3 N 0.00588097943456 0.59498837690235 0.16792101442332 14.007 4 N 0.00588097943456 0.90501162309765 0.33207898557668 14.007 5 N 0.50588097943456 0.59498837690235 0.83207898557668 14.007 6 N 0.50588097943456 0.90501162309765 0.66792101442332 14.007 7 N 0.99411902056544 0.40501162309765 0.83207898557668 14.007 8 N 0.99411902056544 0.09498837690235 0.66792101442332 14.007 9 N 0.12419087266686 0.35292228195735 0.37625937762213 14.007 10 N 0.12419087266686 0.14707771804265 0.12374062237787 14.007 11 N 0.37580912733314 0.64707771804265 0.37625937762213 14.007 12 N 0.37580912733314 0.85292228195735 0.12374062237787 14.007 13 N 0.87580912733314 0.85292228195735 0.87625937762213 14.007 14 N 0.62419087266686 0.35292228195735 0.62374062237787 14.007 15 N 0.62419087266686 0.14707771804265 0.87625937762213 14.007 16 N 0.87580912733314 0.64707771804265 0.62374062237787 14.007 17 Ga 0.84053336833216 0.25000000000000 0.75000000000000 69.723 18 Ga 0.65946663166784 0.75000000000000 0.75000000000000 69.723 19 Ga 0.15946663166784 0.75000000000000 0.25000000000000 69.723 20 Ga 0.34053336833217 0.25000000000000 0.25000000000000 69.723 21 Ga 0.25000000000000 0.00000000000000 0.22956574464543 69.723 22 Ga 0.75000000000000 0.50000000000000 0.72956574464543 69.723 23 Ga 0.75000000000000 0.00000000000000 0.77043425535457 69.723 24 Ga 0.25000000000000 0.50000000000000 0.27043425535457 69.723 25 Sr 0.25000000000000 0.50000000000000 0.59601574319120 87.620 26 Sr 0.25000000000000 0.00000000000000 0.90398425680880 87.620 27 Sr 0.75000000000000 0.50000000000000 0.40398425680880 87.620 28 Sr 0.75000000000000 0.00000000000000 0.09601574319120 87.620 29 Sr 0.39169317691694 0.15398973772602 0.58791972464306 87.620 30 Sr 0.39169317691694 0.34601026227398 0.91208027535694 87.620 31 Sr 0.10830682308306 0.84601026227398 0.58791972464306 87.620 32 Sr 0.10830682308306 0.65398973772602 0.91208027535694 87.620 33 Sr 0.60830682308306 0.84601026227398 0.41208027535694 87.620 34 Sr 0.60830682308306 0.65398973772602 0.08791972464306 87.620 35 Sr 0.89169317691694 0.15398973772602 0.41208027535694 87.620 36 Sr 0.89169317691694 0.34601026227398 0.08791972464306 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.835620179999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.232684860000001 0.000000000000000 c 0.000000000000000 0.000000000000000 18.938673699999995 Atomic positions (fractional): 1 N 0.24705951028272 0.40501162309765 0.08396050721166 14.007 > 1 2 N 0.74705951028272 0.40501162309765 0.08396050721166 14.007 > 1 3 N 0.24705951028272 0.40501162309765 0.58396050721166 14.007 > 1 4 N 0.74705951028272 0.40501162309765 0.58396050721166 14.007 > 1 5 N 0.24705951028272 0.09498837690235 0.16603949278834 14.007 > 5 6 N 0.74705951028272 0.09498837690235 0.16603949278834 14.007 > 5 7 N 0.24705951028272 0.09498837690235 0.66603949278834 14.007 > 5 8 N 0.74705951028272 0.09498837690235 0.66603949278834 14.007 > 5 9 N 0.00294048971728 0.59498837690235 0.08396050721166 14.007 > 9 10 N 0.50294048971728 0.59498837690235 0.08396050721166 14.007 > 9 11 N 0.00294048971728 0.59498837690235 0.58396050721166 14.007 > 9 12 N 0.50294048971728 0.59498837690235 0.58396050721166 14.007 > 9 13 N 0.00294048971728 0.90501162309765 0.16603949278834 14.007 > 13 14 N 0.50294048971728 0.90501162309765 0.16603949278834 14.007 > 13 15 N 0.00294048971728 0.90501162309765 0.66603949278834 14.007 > 13 16 N 0.50294048971728 0.90501162309765 0.66603949278834 14.007 > 13 17 N 0.25294048971728 0.59498837690235 0.41603949278834 14.007 > 17 18 N 0.75294048971728 0.59498837690235 0.41603949278834 14.007 > 17 19 N 0.25294048971728 0.59498837690235 0.91603949278834 14.007 > 17 20 N 0.75294048971728 0.59498837690235 0.91603949278834 14.007 > 17 21 N 0.25294048971728 0.90501162309765 0.33396050721166 14.007 > 21 22 N 0.75294048971728 0.90501162309765 0.33396050721166 14.007 > 21 23 N 0.25294048971728 0.90501162309765 0.83396050721166 14.007 > 21 24 N 0.75294048971728 0.90501162309765 0.83396050721166 14.007 > 21 25 N 0.49705951028272 0.40501162309765 0.41603949278834 14.007 > 25 26 N 0.99705951028272 0.40501162309765 0.41603949278834 14.007 > 25 27 N 0.49705951028272 0.40501162309765 0.91603949278834 14.007 > 25 28 N 0.99705951028272 0.40501162309765 0.91603949278834 14.007 > 25 29 N 0.49705951028272 0.09498837690235 0.33396050721166 14.007 > 29 30 N 0.99705951028272 0.09498837690235 0.33396050721166 14.007 > 29 31 N 0.49705951028272 0.09498837690235 0.83396050721166 14.007 > 29 32 N 0.99705951028272 0.09498837690235 0.83396050721166 14.007 > 29 33 N 0.06209543633343 0.35292228195735 0.18812968881107 14.007 > 33 34 N 0.56209543633343 0.35292228195735 0.18812968881107 14.007 > 33 35 N 0.06209543633343 0.35292228195735 0.68812968881107 14.007 > 33 36 N 0.56209543633343 0.35292228195735 0.68812968881107 14.007 > 33 37 N 0.06209543633343 0.14707771804265 0.06187031118893 14.007 > 37 38 N 0.56209543633343 0.14707771804265 0.06187031118893 14.007 > 37 39 N 0.06209543633343 0.14707771804265 0.56187031118893 14.007 > 37 40 N 0.56209543633343 0.14707771804265 0.56187031118893 14.007 > 37 41 N 0.18790456366657 0.64707771804265 0.18812968881107 14.007 > 41 42 N 0.68790456366657 0.64707771804265 0.18812968881107 14.007 > 41 43 N 0.18790456366657 0.64707771804265 0.68812968881107 14.007 > 41 44 N 0.68790456366657 0.64707771804265 0.68812968881107 14.007 > 41 45 N 0.18790456366657 0.85292228195735 0.06187031118893 14.007 > 45 46 N 0.68790456366657 0.85292228195735 0.06187031118893 14.007 > 45 47 N 0.18790456366657 0.85292228195735 0.56187031118893 14.007 > 45 48 N 0.68790456366657 0.85292228195735 0.56187031118893 14.007 > 45 49 N 0.43790456366657 0.85292228195735 0.43812968881107 14.007 > 49 50 N 0.93790456366657 0.85292228195735 0.43812968881107 14.007 > 49 51 N 0.43790456366657 0.85292228195735 0.93812968881107 14.007 > 49 52 N 0.93790456366657 0.85292228195735 0.93812968881107 14.007 > 49 53 N 0.31209543633343 0.35292228195735 0.31187031118893 14.007 > 53 54 N 0.81209543633343 0.35292228195735 0.31187031118893 14.007 > 53 55 N 0.31209543633343 0.35292228195735 0.81187031118893 14.007 > 53 56 N 0.81209543633343 0.35292228195735 0.81187031118893 14.007 > 53 57 N 0.31209543633343 0.14707771804265 0.43812968881107 14.007 > 57 58 N 0.81209543633343 0.14707771804265 0.43812968881107 14.007 > 57 59 N 0.31209543633343 0.14707771804265 0.93812968881107 14.007 > 57 60 N 0.81209543633343 0.14707771804265 0.93812968881107 14.007 > 57 61 N 0.43790456366657 0.64707771804265 0.31187031118893 14.007 > 61 62 N 0.93790456366657 0.64707771804265 0.31187031118893 14.007 > 61 63 N 0.43790456366657 0.64707771804265 0.81187031118893 14.007 > 61 64 N 0.93790456366657 0.64707771804265 0.81187031118893 14.007 > 61 65 Ga 0.42026668416608 0.25000000000000 0.37500000000000 69.723 > 65 66 Ga 0.92026668416608 0.25000000000000 0.37500000000000 69.723 > 65 67 Ga 0.42026668416608 0.25000000000000 0.87500000000000 69.723 > 65 68 Ga 0.92026668416608 0.25000000000000 0.87500000000000 69.723 > 65 69 Ga 0.32973331583392 0.75000000000000 0.37500000000000 69.723 > 69 70 Ga 0.82973331583392 0.75000000000000 0.37500000000000 69.723 > 69 71 Ga 0.32973331583392 0.75000000000000 0.87500000000000 69.723 > 69 72 Ga 0.82973331583392 0.75000000000000 0.87500000000000 69.723 > 69 73 Ga 0.07973331583392 0.75000000000000 0.12500000000000 69.723 > 73 74 Ga 0.57973331583392 0.75000000000000 0.12500000000000 69.723 > 73 75 Ga 0.07973331583392 0.75000000000000 0.62500000000000 69.723 > 73 76 Ga 0.57973331583392 0.75000000000000 0.62500000000000 69.723 > 73 77 Ga 0.17026668416608 0.25000000000000 0.12500000000000 69.723 > 77 78 Ga 0.67026668416608 0.25000000000000 0.12500000000000 69.723 > 77 79 Ga 0.17026668416608 0.25000000000000 0.62500000000000 69.723 > 77 80 Ga 0.67026668416608 0.25000000000000 0.62500000000000 69.723 > 77 81 Ga 0.12500000000000 0.00000000000000 0.11478287232272 69.723 > 81 82 Ga 0.62500000000000 0.00000000000000 0.11478287232272 69.723 > 81 83 Ga 0.12500000000000 0.00000000000000 0.61478287232272 69.723 > 81 84 Ga 0.62500000000000 0.00000000000000 0.61478287232272 69.723 > 81 85 Ga 0.37500000000000 0.50000000000000 0.36478287232272 69.723 > 85 86 Ga 0.87500000000000 0.50000000000000 0.36478287232272 69.723 > 85 87 Ga 0.37500000000000 0.50000000000000 0.86478287232272 69.723 > 85 88 Ga 0.87500000000000 0.50000000000000 0.86478287232272 69.723 > 85 89 Ga 0.37500000000000 0.00000000000000 0.38521712767728 69.723 > 89 90 Ga 0.87500000000000 0.00000000000000 0.38521712767728 69.723 > 89 91 Ga 0.37500000000000 0.00000000000000 0.88521712767728 69.723 > 89 92 Ga 0.87500000000000 0.00000000000000 0.88521712767728 69.723 > 89 93 Ga 0.12500000000000 0.50000000000000 0.13521712767728 69.723 > 93 94 Ga 0.62500000000000 0.50000000000000 0.13521712767728 69.723 > 93 95 Ga 0.12500000000000 0.50000000000000 0.63521712767728 69.723 > 93 96 Ga 0.62500000000000 0.50000000000000 0.63521712767728 69.723 > 93 97 Sr 0.12500000000000 0.50000000000000 0.29800787159560 87.620 > 97 98 Sr 0.62500000000000 0.50000000000000 0.29800787159560 87.620 > 97 99 Sr 0.12500000000000 0.50000000000000 0.79800787159560 87.620 > 97 100 Sr 0.62500000000000 0.50000000000000 0.79800787159560 87.620 > 97 101 Sr 0.12500000000000 0.00000000000000 0.45199212840440 87.620 > 101 102 Sr 0.62500000000000 0.00000000000000 0.45199212840440 87.620 > 101 103 Sr 0.12500000000000 0.00000000000000 0.95199212840440 87.620 > 101 104 Sr 0.62500000000000 0.00000000000000 0.95199212840440 87.620 > 101 105 Sr 0.37500000000000 0.50000000000000 0.20199212840440 87.620 > 105 106 Sr 0.87500000000000 0.50000000000000 0.20199212840440 87.620 > 105 107 Sr 0.37500000000000 0.50000000000000 0.70199212840440 87.620 > 105 108 Sr 0.87500000000000 0.50000000000000 0.70199212840440 87.620 > 105 109 Sr 0.37500000000000 0.00000000000000 0.04800787159560 87.620 > 109 110 Sr 0.87500000000000 0.00000000000000 0.04800787159560 87.620 > 109 111 Sr 0.37500000000000 0.00000000000000 0.54800787159560 87.620 > 109 112 Sr 0.87500000000000 0.00000000000000 0.54800787159560 87.620 > 109 113 Sr 0.19584658845847 0.15398973772602 0.29395986232153 87.620 > 113 114 Sr 0.69584658845847 0.15398973772602 0.29395986232153 87.620 > 113 115 Sr 0.19584658845847 0.15398973772602 0.79395986232153 87.620 > 113 116 Sr 0.69584658845847 0.15398973772602 0.79395986232153 87.620 > 113 117 Sr 0.19584658845847 0.34601026227398 0.45604013767847 87.620 > 117 118 Sr 0.69584658845847 0.34601026227398 0.45604013767847 87.620 > 117 119 Sr 0.19584658845847 0.34601026227398 0.95604013767847 87.620 > 117 120 Sr 0.69584658845847 0.34601026227398 0.95604013767847 87.620 > 117 121 Sr 0.05415341154153 0.84601026227398 0.29395986232153 87.620 > 121 122 Sr 0.55415341154153 0.84601026227398 0.29395986232153 87.620 > 121 123 Sr 0.05415341154153 0.84601026227398 0.79395986232153 87.620 > 121 124 Sr 0.55415341154153 0.84601026227398 0.79395986232153 87.620 > 121 125 Sr 0.05415341154153 0.65398973772602 0.45604013767847 87.620 > 125 126 Sr 0.55415341154153 0.65398973772602 0.45604013767847 87.620 > 125 127 Sr 0.05415341154153 0.65398973772602 0.95604013767847 87.620 > 125 128 Sr 0.55415341154153 0.65398973772602 0.95604013767847 87.620 > 125 129 Sr 0.30415341154153 0.84601026227398 0.20604013767847 87.620 > 129 130 Sr 0.80415341154153 0.84601026227398 0.20604013767847 87.620 > 129 131 Sr 0.30415341154153 0.84601026227398 0.70604013767847 87.620 > 129 132 Sr 0.80415341154153 0.84601026227398 0.70604013767847 87.620 > 129 133 Sr 0.30415341154153 0.65398973772602 0.04395986232153 87.620 > 133 134 Sr 0.80415341154153 0.65398973772602 0.04395986232153 87.620 > 133 135 Sr 0.30415341154153 0.65398973772602 0.54395986232153 87.620 > 133 136 Sr 0.80415341154153 0.65398973772602 0.54395986232153 87.620 > 133 137 Sr 0.44584658845847 0.15398973772602 0.20604013767847 87.620 > 137 138 Sr 0.94584658845847 0.15398973772602 0.20604013767847 87.620 > 137 139 Sr 0.44584658845847 0.15398973772602 0.70604013767847 87.620 > 137 140 Sr 0.94584658845847 0.15398973772602 0.70604013767847 87.620 > 137 141 Sr 0.44584658845847 0.34601026227398 0.04395986232153 87.620 > 141 142 Sr 0.94584658845847 0.34601026227398 0.04395986232153 87.620 > 141 143 Sr 0.44584658845847 0.34601026227398 0.54395986232153 87.620 > 141 144 Sr 0.94584658845847 0.34601026227398 0.54395986232153 87.620 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.0910006 0.0000000 0.0000000 0.0000000 6.6585625 0.0000000 0.0000000 0.0000000 6.1648166 -------------------------- Born effective charges -------------------------- 1 N -2.9422727 -0.2268702 0.5137420 0.0075136 -3.1833618 -0.0498317 0.4549276 -0.0855308 -2.6764312 2 N -2.9422727 0.2268702 -0.5137420 -0.0075136 -3.1833618 -0.0498317 -0.4549276 -0.0855308 -2.6764312 3 N -2.9422727 -0.2268702 -0.5137420 0.0075136 -3.1833618 0.0498317 -0.4549276 0.0855308 -2.6764312 4 N -2.9422727 0.2268702 0.5137420 -0.0075136 -3.1833618 0.0498317 0.4549276 0.0855308 -2.6764312 5 N -2.9422727 -0.2268702 0.5137420 0.0075136 -3.1833618 -0.0498317 0.4549276 -0.0855308 -2.6764312 6 N -2.9422727 0.2268702 -0.5137420 -0.0075136 -3.1833618 -0.0498317 -0.4549276 -0.0855308 -2.6764312 7 N -2.9422727 -0.2268702 -0.5137420 0.0075136 -3.1833618 0.0498317 -0.4549276 0.0855308 -2.6764312 8 N -2.9422727 0.2268702 0.5137420 -0.0075136 -3.1833618 0.0498317 0.4549276 0.0855308 -2.6764312 9 N -2.6308562 -0.1685358 0.3826002 -0.0013830 -3.3712297 0.0254402 0.3760900 -0.0541666 -2.6816310 10 N -2.6308562 0.1685358 -0.3826002 0.0013830 -3.3712297 0.0254402 -0.3760900 -0.0541666 -2.6816310 11 N -2.6308562 -0.1685358 -0.3826002 -0.0013830 -3.3712297 -0.0254402 -0.3760900 0.0541666 -2.6816310 12 N -2.6308562 0.1685358 0.3826002 0.0013830 -3.3712297 -0.0254402 0.3760900 0.0541666 -2.6816310 13 N -2.6308562 0.1685358 -0.3826002 0.0013830 -3.3712297 0.0254402 -0.3760900 -0.0541666 -2.6816310 14 N -2.6308562 -0.1685358 -0.3826002 -0.0013830 -3.3712297 -0.0254402 -0.3760900 0.0541666 -2.6816310 15 N -2.6308562 0.1685358 0.3826002 0.0013830 -3.3712297 -0.0254402 0.3760900 0.0541666 -2.6816310 16 N -2.6308562 -0.1685358 0.3826002 -0.0013830 -3.3712297 0.0254402 0.3760900 -0.0541666 -2.6816310 17 Ga 1.8561337 0.0000000 0.0000000 0.0000000 3.1615398 -0.1633193 0.0000000 -0.1340039 1.7157284 18 Ga 1.8561337 0.0000000 0.0000000 0.0000000 3.1615398 0.1633193 0.0000000 0.1340039 1.7157284 19 Ga 1.8561337 0.0000000 0.0000000 0.0000000 3.1615398 -0.1633193 0.0000000 -0.1340039 1.7157284 20 Ga 1.8561337 0.0000000 0.0000000 0.0000000 3.1615398 0.1633193 0.0000000 0.1340039 1.7157284 21 Ga 1.8327008 0.0328418 0.0000000 0.2568768 2.9320676 0.0000000 0.0000000 0.0000000 1.5224889 22 Ga 1.8327008 -0.0328418 0.0000000 -0.2568768 2.9320676 0.0000000 0.0000000 0.0000000 1.5224889 23 Ga 1.8327008 0.0328418 0.0000000 0.2568768 2.9320676 0.0000000 0.0000000 0.0000000 1.5224889 24 Ga 1.8327008 -0.0328418 0.0000000 -0.2568768 2.9320676 0.0000000 0.0000000 0.0000000 1.5224889 25 Sr 2.7647658 -0.0748713 0.0000000 -0.1133180 2.0848749 0.0000000 0.0000000 0.0000000 2.6221860 26 Sr 2.7647658 0.0748713 0.0000000 0.1133180 2.0848749 0.0000000 0.0000000 0.0000000 2.6221860 27 Sr 2.7647658 -0.0748713 0.0000000 -0.1133180 2.0848749 0.0000000 0.0000000 0.0000000 2.6221860 28 Sr 2.7647658 0.0748713 0.0000000 0.1133180 2.0848749 0.0000000 0.0000000 0.0000000 2.6221860 29 Sr 2.3463288 0.1887479 0.2342788 0.2248407 2.4653503 -0.1945064 0.1531257 -0.1970618 2.4278606 30 Sr 2.3463288 -0.1887479 -0.2342788 -0.2248407 2.4653503 -0.1945064 -0.1531257 -0.1970618 2.4278606 31 Sr 2.3463288 0.1887479 -0.2342788 0.2248407 2.4653503 0.1945064 -0.1531257 0.1970618 2.4278606 32 Sr 2.3463288 -0.1887479 0.2342788 -0.2248407 2.4653503 0.1945064 0.1531257 0.1970618 2.4278606 33 Sr 2.3463288 0.1887479 0.2342788 0.2248407 2.4653503 -0.1945064 0.1531257 -0.1970618 2.4278606 34 Sr 2.3463288 -0.1887479 -0.2342788 -0.2248407 2.4653503 -0.1945064 -0.1531257 -0.1970618 2.4278606 35 Sr 2.3463288 0.1887479 -0.2342788 0.2248407 2.4653503 0.1945064 -0.1531257 0.1970618 2.4278606 36 Sr 2.3463288 -0.1887479 0.2342788 -0.2248407 2.4653503 0.1945064 0.1531257 0.1970618 2.4278606 ---------------------------------------------------------------------------- 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[ 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[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 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] Computing fc3[ 113, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yx) -0.00000000 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 02:39:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 02:39:57]------------------------- 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 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnna (52) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.917810090000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.232684860000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.469336849999998 Atomic positions (fractional): 1 N 0.49411902056544 0.40501162309765 0.16792101442332 14.007 2 N 0.49411902056544 0.09498837690235 0.33207898557668 14.007 3 N 0.00588097943456 0.59498837690235 0.16792101442332 14.007 4 N 0.00588097943456 0.90501162309765 0.33207898557668 14.007 5 N 0.50588097943456 0.59498837690235 0.83207898557668 14.007 6 N 0.50588097943456 0.90501162309765 0.66792101442332 14.007 7 N 0.99411902056544 0.40501162309765 0.83207898557668 14.007 8 N 0.99411902056544 0.09498837690235 0.66792101442332 14.007 9 N 0.12419087266686 0.35292228195735 0.37625937762213 14.007 10 N 0.12419087266686 0.14707771804265 0.12374062237787 14.007 11 N 0.37580912733314 0.64707771804265 0.37625937762213 14.007 12 N 0.37580912733314 0.85292228195735 0.12374062237787 14.007 13 N 0.87580912733314 0.85292228195735 0.87625937762213 14.007 14 N 0.62419087266686 0.35292228195735 0.62374062237787 14.007 15 N 0.62419087266686 0.14707771804265 0.87625937762213 14.007 16 N 0.87580912733314 0.64707771804265 0.62374062237787 14.007 17 Ga 0.84053336833216 0.25000000000000 0.75000000000000 69.723 18 Ga 0.65946663166784 0.75000000000000 0.75000000000000 69.723 19 Ga 0.15946663166784 0.75000000000000 0.25000000000000 69.723 20 Ga 0.34053336833217 0.25000000000000 0.25000000000000 69.723 21 Ga 0.25000000000000 0.00000000000000 0.22956574464543 69.723 22 Ga 0.75000000000000 0.50000000000000 0.72956574464543 69.723 23 Ga 0.75000000000000 0.00000000000000 0.77043425535457 69.723 24 Ga 0.25000000000000 0.50000000000000 0.27043425535457 69.723 25 Sr 0.25000000000000 0.50000000000000 0.59601574319120 87.620 26 Sr 0.25000000000000 0.00000000000000 0.90398425680880 87.620 27 Sr 0.75000000000000 0.50000000000000 0.40398425680880 87.620 28 Sr 0.75000000000000 0.00000000000000 0.09601574319120 87.620 29 Sr 0.39169317691694 0.15398973772602 0.58791972464306 87.620 30 Sr 0.39169317691694 0.34601026227398 0.91208027535694 87.620 31 Sr 0.10830682308306 0.84601026227398 0.58791972464306 87.620 32 Sr 0.10830682308306 0.65398973772602 0.91208027535694 87.620 33 Sr 0.60830682308306 0.84601026227398 0.41208027535694 87.620 34 Sr 0.60830682308306 0.65398973772602 0.08791972464306 87.620 35 Sr 0.89169317691694 0.15398973772602 0.41208027535694 87.620 36 Sr 0.89169317691694 0.34601026227398 0.08791972464306 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.835620179999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.232684860000001 0.000000000000000 c 0.000000000000000 0.000000000000000 18.938673699999995 Atomic positions (fractional): 1 N 0.24705951028272 0.40501162309765 0.08396050721166 14.007 > 1 2 N 0.74705951028272 0.40501162309765 0.08396050721166 14.007 > 1 3 N 0.24705951028272 0.40501162309765 0.58396050721166 14.007 > 1 4 N 0.74705951028272 0.40501162309765 0.58396050721166 14.007 > 1 5 N 0.24705951028272 0.09498837690235 0.16603949278834 14.007 > 5 6 N 0.74705951028272 0.09498837690235 0.16603949278834 14.007 > 5 7 N 0.24705951028272 0.09498837690235 0.66603949278834 14.007 > 5 8 N 0.74705951028272 0.09498837690235 0.66603949278834 14.007 > 5 9 N 0.00294048971728 0.59498837690235 0.08396050721166 14.007 > 9 10 N 0.50294048971728 0.59498837690235 0.08396050721166 14.007 > 9 11 N 0.00294048971728 0.59498837690235 0.58396050721166 14.007 > 9 12 N 0.50294048971728 0.59498837690235 0.58396050721166 14.007 > 9 13 N 0.00294048971728 0.90501162309765 0.16603949278834 14.007 > 13 14 N 0.50294048971728 0.90501162309765 0.16603949278834 14.007 > 13 15 N 0.00294048971728 0.90501162309765 0.66603949278834 14.007 > 13 16 N 0.50294048971728 0.90501162309765 0.66603949278834 14.007 > 13 17 N 0.25294048971728 0.59498837690235 0.41603949278834 14.007 > 17 18 N 0.75294048971728 0.59498837690235 0.41603949278834 14.007 > 17 19 N 0.25294048971728 0.59498837690235 0.91603949278834 14.007 > 17 20 N 0.75294048971728 0.59498837690235 0.91603949278834 14.007 > 17 21 N 0.25294048971728 0.90501162309765 0.33396050721166 14.007 > 21 22 N 0.75294048971728 0.90501162309765 0.33396050721166 14.007 > 21 23 N 0.25294048971728 0.90501162309765 0.83396050721166 14.007 > 21 24 N 0.75294048971728 0.90501162309765 0.83396050721166 14.007 > 21 25 N 0.49705951028272 0.40501162309765 0.41603949278834 14.007 > 25 26 N 0.99705951028272 0.40501162309765 0.41603949278834 14.007 > 25 27 N 0.49705951028272 0.40501162309765 0.91603949278834 14.007 > 25 28 N 0.99705951028272 0.40501162309765 0.91603949278834 14.007 > 25 29 N 0.49705951028272 0.09498837690235 0.33396050721166 14.007 > 29 30 N 0.99705951028272 0.09498837690235 0.33396050721166 14.007 > 29 31 N 0.49705951028272 0.09498837690235 0.83396050721166 14.007 > 29 32 N 0.99705951028272 0.09498837690235 0.83396050721166 14.007 > 29 33 N 0.06209543633343 0.35292228195735 0.18812968881107 14.007 > 33 34 N 0.56209543633343 0.35292228195735 0.18812968881107 14.007 > 33 35 N 0.06209543633343 0.35292228195735 0.68812968881107 14.007 > 33 36 N 0.56209543633343 0.35292228195735 0.68812968881107 14.007 > 33 37 N 0.06209543633343 0.14707771804265 0.06187031118893 14.007 > 37 38 N 0.56209543633343 0.14707771804265 0.06187031118893 14.007 > 37 39 N 0.06209543633343 0.14707771804265 0.56187031118893 14.007 > 37 40 N 0.56209543633343 0.14707771804265 0.56187031118893 14.007 > 37 41 N 0.18790456366657 0.64707771804265 0.18812968881107 14.007 > 41 42 N 0.68790456366657 0.64707771804265 0.18812968881107 14.007 > 41 43 N 0.18790456366657 0.64707771804265 0.68812968881107 14.007 > 41 44 N 0.68790456366657 0.64707771804265 0.68812968881107 14.007 > 41 45 N 0.18790456366657 0.85292228195735 0.06187031118893 14.007 > 45 46 N 0.68790456366657 0.85292228195735 0.06187031118893 14.007 > 45 47 N 0.18790456366657 0.85292228195735 0.56187031118893 14.007 > 45 48 N 0.68790456366657 0.85292228195735 0.56187031118893 14.007 > 45 49 N 0.43790456366657 0.85292228195735 0.43812968881107 14.007 > 49 50 N 0.93790456366657 0.85292228195735 0.43812968881107 14.007 > 49 51 N 0.43790456366657 0.85292228195735 0.93812968881107 14.007 > 49 52 N 0.93790456366657 0.85292228195735 0.93812968881107 14.007 > 49 53 N 0.31209543633343 0.35292228195735 0.31187031118893 14.007 > 53 54 N 0.81209543633343 0.35292228195735 0.31187031118893 14.007 > 53 55 N 0.31209543633343 0.35292228195735 0.81187031118893 14.007 > 53 56 N 0.81209543633343 0.35292228195735 0.81187031118893 14.007 > 53 57 N 0.31209543633343 0.14707771804265 0.43812968881107 14.007 > 57 58 N 0.81209543633343 0.14707771804265 0.43812968881107 14.007 > 57 59 N 0.31209543633343 0.14707771804265 0.93812968881107 14.007 > 57 60 N 0.81209543633343 0.14707771804265 0.93812968881107 14.007 > 57 61 N 0.43790456366657 0.64707771804265 0.31187031118893 14.007 > 61 62 N 0.93790456366657 0.64707771804265 0.31187031118893 14.007 > 61 63 N 0.43790456366657 0.64707771804265 0.81187031118893 14.007 > 61 64 N 0.93790456366657 0.64707771804265 0.81187031118893 14.007 > 61 65 Ga 0.42026668416608 0.25000000000000 0.37500000000000 69.723 > 65 66 Ga 0.92026668416608 0.25000000000000 0.37500000000000 69.723 > 65 67 Ga 0.42026668416608 0.25000000000000 0.87500000000000 69.723 > 65 68 Ga 0.92026668416608 0.25000000000000 0.87500000000000 69.723 > 65 69 Ga 0.32973331583392 0.75000000000000 0.37500000000000 69.723 > 69 70 Ga 0.82973331583392 0.75000000000000 0.37500000000000 69.723 > 69 71 Ga 0.32973331583392 0.75000000000000 0.87500000000000 69.723 > 69 72 Ga 0.82973331583392 0.75000000000000 0.87500000000000 69.723 > 69 73 Ga 0.07973331583392 0.75000000000000 0.12500000000000 69.723 > 73 74 Ga 0.57973331583392 0.75000000000000 0.12500000000000 69.723 > 73 75 Ga 0.07973331583392 0.75000000000000 0.62500000000000 69.723 > 73 76 Ga 0.57973331583392 0.75000000000000 0.62500000000000 69.723 > 73 77 Ga 0.17026668416608 0.25000000000000 0.12500000000000 69.723 > 77 78 Ga 0.67026668416608 0.25000000000000 0.12500000000000 69.723 > 77 79 Ga 0.17026668416608 0.25000000000000 0.62500000000000 69.723 > 77 80 Ga 0.67026668416608 0.25000000000000 0.62500000000000 69.723 > 77 81 Ga 0.12500000000000 0.00000000000000 0.11478287232272 69.723 > 81 82 Ga 0.62500000000000 0.00000000000000 0.11478287232272 69.723 > 81 83 Ga 0.12500000000000 0.00000000000000 0.61478287232272 69.723 > 81 84 Ga 0.62500000000000 0.00000000000000 0.61478287232272 69.723 > 81 85 Ga 0.37500000000000 0.50000000000000 0.36478287232272 69.723 > 85 86 Ga 0.87500000000000 0.50000000000000 0.36478287232272 69.723 > 85 87 Ga 0.37500000000000 0.50000000000000 0.86478287232272 69.723 > 85 88 Ga 0.87500000000000 0.50000000000000 0.86478287232272 69.723 > 85 89 Ga 0.37500000000000 0.00000000000000 0.38521712767728 69.723 > 89 90 Ga 0.87500000000000 0.00000000000000 0.38521712767728 69.723 > 89 91 Ga 0.37500000000000 0.00000000000000 0.88521712767728 69.723 > 89 92 Ga 0.87500000000000 0.00000000000000 0.88521712767728 69.723 > 89 93 Ga 0.12500000000000 0.50000000000000 0.13521712767728 69.723 > 93 94 Ga 0.62500000000000 0.50000000000000 0.13521712767728 69.723 > 93 95 Ga 0.12500000000000 0.50000000000000 0.63521712767728 69.723 > 93 96 Ga 0.62500000000000 0.50000000000000 0.63521712767728 69.723 > 93 97 Sr 0.12500000000000 0.50000000000000 0.29800787159560 87.620 > 97 98 Sr 0.62500000000000 0.50000000000000 0.29800787159560 87.620 > 97 99 Sr 0.12500000000000 0.50000000000000 0.79800787159560 87.620 > 97 100 Sr 0.62500000000000 0.50000000000000 0.79800787159560 87.620 > 97 101 Sr 0.12500000000000 0.00000000000000 0.45199212840440 87.620 > 101 102 Sr 0.62500000000000 0.00000000000000 0.45199212840440 87.620 > 101 103 Sr 0.12500000000000 0.00000000000000 0.95199212840440 87.620 > 101 104 Sr 0.62500000000000 0.00000000000000 0.95199212840440 87.620 > 101 105 Sr 0.37500000000000 0.50000000000000 0.20199212840440 87.620 > 105 106 Sr 0.87500000000000 0.50000000000000 0.20199212840440 87.620 > 105 107 Sr 0.37500000000000 0.50000000000000 0.70199212840440 87.620 > 105 108 Sr 0.87500000000000 0.50000000000000 0.70199212840440 87.620 > 105 109 Sr 0.37500000000000 0.00000000000000 0.04800787159560 87.620 > 109 110 Sr 0.87500000000000 0.00000000000000 0.04800787159560 87.620 > 109 111 Sr 0.37500000000000 0.00000000000000 0.54800787159560 87.620 > 109 112 Sr 0.87500000000000 0.00000000000000 0.54800787159560 87.620 > 109 113 Sr 0.19584658845847 0.15398973772602 0.29395986232153 87.620 > 113 114 Sr 0.69584658845847 0.15398973772602 0.29395986232153 87.620 > 113 115 Sr 0.19584658845847 0.15398973772602 0.79395986232153 87.620 > 113 116 Sr 0.69584658845847 0.15398973772602 0.79395986232153 87.620 > 113 117 Sr 0.19584658845847 0.34601026227398 0.45604013767847 87.620 > 117 118 Sr 0.69584658845847 0.34601026227398 0.45604013767847 87.620 > 117 119 Sr 0.19584658845847 0.34601026227398 0.95604013767847 87.620 > 117 120 Sr 0.69584658845847 0.34601026227398 0.95604013767847 87.620 > 117 121 Sr 0.05415341154153 0.84601026227398 0.29395986232153 87.620 > 121 122 Sr 0.55415341154153 0.84601026227398 0.29395986232153 87.620 > 121 123 Sr 0.05415341154153 0.84601026227398 0.79395986232153 87.620 > 121 124 Sr 0.55415341154153 0.84601026227398 0.79395986232153 87.620 > 121 125 Sr 0.05415341154153 0.65398973772602 0.45604013767847 87.620 > 125 126 Sr 0.55415341154153 0.65398973772602 0.45604013767847 87.620 > 125 127 Sr 0.05415341154153 0.65398973772602 0.95604013767847 87.620 > 125 128 Sr 0.55415341154153 0.65398973772602 0.95604013767847 87.620 > 125 129 Sr 0.30415341154153 0.84601026227398 0.20604013767847 87.620 > 129 130 Sr 0.80415341154153 0.84601026227398 0.20604013767847 87.620 > 129 131 Sr 0.30415341154153 0.84601026227398 0.70604013767847 87.620 > 129 132 Sr 0.80415341154153 0.84601026227398 0.70604013767847 87.620 > 129 133 Sr 0.30415341154153 0.65398973772602 0.04395986232153 87.620 > 133 134 Sr 0.80415341154153 0.65398973772602 0.04395986232153 87.620 > 133 135 Sr 0.30415341154153 0.65398973772602 0.54395986232153 87.620 > 133 136 Sr 0.80415341154153 0.65398973772602 0.54395986232153 87.620 > 133 137 Sr 0.44584658845847 0.15398973772602 0.20604013767847 87.620 > 137 138 Sr 0.94584658845847 0.15398973772602 0.20604013767847 87.620 > 137 139 Sr 0.44584658845847 0.15398973772602 0.70604013767847 87.620 > 137 140 Sr 0.94584658845847 0.15398973772602 0.70604013767847 87.620 > 137 141 Sr 0.44584658845847 0.34601026227398 0.04395986232153 87.620 > 141 142 Sr 0.94584658845847 0.34601026227398 0.04395986232153 87.620 > 141 143 Sr 0.44584658845847 0.34601026227398 0.54395986232153 87.620 > 141 144 Sr 0.94584658845847 0.34601026227398 0.54395986232153 87.620 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.0910006 0.0000000 0.0000000 0.0000000 6.6585625 0.0000000 0.0000000 0.0000000 6.1648166 -------------------------- Born effective charges -------------------------- 1 N -2.9422727 -0.2268702 0.5137420 0.0075136 -3.1833618 -0.0498317 0.4549276 -0.0855308 -2.6764312 2 N -2.9422727 0.2268702 -0.5137420 -0.0075136 -3.1833618 -0.0498317 -0.4549276 -0.0855308 -2.6764312 3 N -2.9422727 -0.2268702 -0.5137420 0.0075136 -3.1833618 0.0498317 -0.4549276 0.0855308 -2.6764312 4 N -2.9422727 0.2268702 0.5137420 -0.0075136 -3.1833618 0.0498317 0.4549276 0.0855308 -2.6764312 5 N -2.9422727 -0.2268702 0.5137420 0.0075136 -3.1833618 -0.0498317 0.4549276 -0.0855308 -2.6764312 6 N -2.9422727 0.2268702 -0.5137420 -0.0075136 -3.1833618 -0.0498317 -0.4549276 -0.0855308 -2.6764312 7 N -2.9422727 -0.2268702 -0.5137420 0.0075136 -3.1833618 0.0498317 -0.4549276 0.0855308 -2.6764312 8 N -2.9422727 0.2268702 0.5137420 -0.0075136 -3.1833618 0.0498317 0.4549276 0.0855308 -2.6764312 9 N -2.6308562 -0.1685358 0.3826002 -0.0013830 -3.3712297 0.0254402 0.3760900 -0.0541666 -2.6816310 10 N -2.6308562 0.1685358 -0.3826002 0.0013830 -3.3712297 0.0254402 -0.3760900 -0.0541666 -2.6816310 11 N -2.6308562 -0.1685358 -0.3826002 -0.0013830 -3.3712297 -0.0254402 -0.3760900 0.0541666 -2.6816310 12 N -2.6308562 0.1685358 0.3826002 0.0013830 -3.3712297 -0.0254402 0.3760900 0.0541666 -2.6816310 13 N -2.6308562 0.1685358 -0.3826002 0.0013830 -3.3712297 0.0254402 -0.3760900 -0.0541666 -2.6816310 14 N -2.6308562 -0.1685358 -0.3826002 -0.0013830 -3.3712297 -0.0254402 -0.3760900 0.0541666 -2.6816310 15 N -2.6308562 0.1685358 0.3826002 0.0013830 -3.3712297 -0.0254402 0.3760900 0.0541666 -2.6816310 16 N -2.6308562 -0.1685358 0.3826002 -0.0013830 -3.3712297 0.0254402 0.3760900 -0.0541666 -2.6816310 17 Ga 1.8561337 0.0000000 0.0000000 0.0000000 3.1615398 -0.1633193 0.0000000 -0.1340039 1.7157284 18 Ga 1.8561337 0.0000000 0.0000000 0.0000000 3.1615398 0.1633193 0.0000000 0.1340039 1.7157284 19 Ga 1.8561337 0.0000000 0.0000000 0.0000000 3.1615398 -0.1633193 0.0000000 -0.1340039 1.7157284 20 Ga 1.8561337 0.0000000 0.0000000 0.0000000 3.1615398 0.1633193 0.0000000 0.1340039 1.7157284 21 Ga 1.8327008 0.0328418 0.0000000 0.2568768 2.9320676 0.0000000 0.0000000 0.0000000 1.5224889 22 Ga 1.8327008 -0.0328418 0.0000000 -0.2568768 2.9320676 0.0000000 0.0000000 0.0000000 1.5224889 23 Ga 1.8327008 0.0328418 0.0000000 0.2568768 2.9320676 0.0000000 0.0000000 0.0000000 1.5224889 24 Ga 1.8327008 -0.0328418 0.0000000 -0.2568768 2.9320676 0.0000000 0.0000000 0.0000000 1.5224889 25 Sr 2.7647658 -0.0748713 0.0000000 -0.1133180 2.0848749 0.0000000 0.0000000 0.0000000 2.6221860 26 Sr 2.7647658 0.0748713 0.0000000 0.1133180 2.0848749 0.0000000 0.0000000 0.0000000 2.6221860 27 Sr 2.7647658 -0.0748713 0.0000000 -0.1133180 2.0848749 0.0000000 0.0000000 0.0000000 2.6221860 28 Sr 2.7647658 0.0748713 0.0000000 0.1133180 2.0848749 0.0000000 0.0000000 0.0000000 2.6221860 29 Sr 2.3463288 0.1887479 0.2342788 0.2248407 2.4653503 -0.1945064 0.1531257 -0.1970618 2.4278606 30 Sr 2.3463288 -0.1887479 -0.2342788 -0.2248407 2.4653503 -0.1945064 -0.1531257 -0.1970618 2.4278606 31 Sr 2.3463288 0.1887479 -0.2342788 0.2248407 2.4653503 0.1945064 -0.1531257 0.1970618 2.4278606 32 Sr 2.3463288 -0.1887479 0.2342788 -0.2248407 2.4653503 0.1945064 0.1531257 0.1970618 2.4278606 33 Sr 2.3463288 0.1887479 0.2342788 0.2248407 2.4653503 -0.1945064 0.1531257 -0.1970618 2.4278606 34 Sr 2.3463288 -0.1887479 -0.2342788 -0.2248407 2.4653503 -0.1945064 -0.1531257 -0.1970618 2.4278606 35 Sr 2.3463288 0.1887479 -0.2342788 0.2248407 2.4653503 0.1945064 -0.1531257 0.1970618 2.4278606 36 Sr 2.3463288 -0.1887479 0.2342788 -0.2248407 2.4653503 0.1945064 0.1531257 0.1970618 2.4278606 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 5 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: 0.50, Number of G-points: 291, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/45) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.979 ( 0.000 0.000 0.000) 0.000 1.232 ( 0.000 0.000 0.000) 0.000 1.592 ( 0.000 0.000 0.000) 0.000 2.056 ( 0.000 0.000 0.000) 0.000 2.210 ( 0.000 0.000 0.000) 0.000 2.430 ( 0.000 0.000 0.000) 0.000 2.567 ( 0.000 0.000 0.000) 0.000 2.640 ( 0.000 0.000 0.000) 0.000 2.659 ( 0.000 0.000 0.000) 0.000 2.687 ( 0.000 0.000 0.000) 0.000 2.800 ( 0.000 0.000 0.000) 0.000 2.970 ( 0.000 0.000 0.000) 0.000 2.996 ( 0.000 0.000 0.000) 0.000 3.032 ( 0.000 0.000 0.000) 0.000 3.055 ( 0.000 0.000 0.000) 0.000 3.330 ( 0.000 0.000 0.000) 0.000 3.336 ( 0.000 0.000 0.000) 0.000 3.378 ( 0.000 0.000 0.000) 0.000 3.571 ( 0.000 0.000 0.000) 0.000 3.663 ( 0.000 0.000 0.000) 0.000 3.682 ( 0.000 0.000 0.000) 0.000 3.746 ( 0.000 0.000 0.000) 0.000 4.002 ( 0.000 0.000 0.000) 0.000 4.094 ( 0.000 0.000 0.000) 0.000 4.144 ( 0.000 0.000 0.000) 0.000 4.167 ( 0.000 0.000 0.000) 0.000 4.373 ( 0.000 0.000 0.000) 0.000 4.436 ( 0.000 0.000 0.000) 0.000 4.464 ( 0.000 0.000 0.000) 0.000 4.537 ( 0.000 0.000 0.000) 0.000 4.615 ( 0.000 0.000 0.000) 0.000 4.689 ( 0.000 0.000 0.000) 0.000 4.729 ( 0.000 0.000 0.000) 0.000 4.747 ( 0.000 0.000 0.000) 0.000 4.761 ( 0.000 0.000 0.000) 0.000 4.835 ( 0.000 0.000 0.000) 0.000 4.908 ( 0.000 0.000 0.000) 0.000 5.041 ( 0.000 0.000 0.000) 0.000 5.192 ( 0.000 0.000 0.000) 0.000 5.229 ( 0.000 0.000 0.000) 0.000 5.317 ( 0.000 0.000 0.000) 0.000 5.487 ( 0.000 0.000 0.000) 0.000 5.514 ( 0.000 0.000 0.000) 0.000 5.712 ( 0.000 0.000 0.000) 0.000 5.831 ( 0.000 0.000 0.000) 0.000 5.857 ( 0.000 0.000 0.000) 0.000 6.096 ( 0.000 0.000 0.000) 0.000 6.143 ( 0.000 0.000 0.000) 0.000 6.173 ( 0.000 0.000 0.000) 0.000 6.224 ( 0.000 0.000 0.000) 0.000 6.265 ( 0.000 0.000 0.000) 0.000 6.405 ( 0.000 0.000 0.000) 0.000 6.900 ( 0.000 0.000 0.000) 0.000 6.962 ( 0.000 0.000 0.000) 0.000 6.992 ( 0.000 0.000 0.000) 0.000 7.234 ( 0.000 0.000 0.000) 0.000 7.341 ( 0.000 0.000 0.000) 0.000 7.675 ( 0.000 0.000 0.000) 0.000 7.699 ( 0.000 0.000 0.000) 0.000 8.231 ( 0.000 0.000 0.000) 0.000 8.619 ( 0.000 0.000 0.000) 0.000 8.667 ( 0.000 0.000 0.000) 0.000 8.953 ( 0.000 0.000 0.000) 0.000 8.992 ( 0.000 0.000 0.000) 0.000 9.073 ( 0.000 0.000 0.000) 0.000 9.713 ( 0.000 0.000 0.000) 0.000 9.802 ( 0.000 0.000 0.000) 0.000 9.917 ( 0.000 0.000 0.000) 0.000 10.037 ( 0.000 0.000 0.000) 0.000 10.072 ( 0.000 0.000 0.000) 0.000 10.179 ( 0.000 0.000 0.000) 0.000 10.220 ( 0.000 0.000 0.000) 0.000 11.030 ( 0.000 0.000 0.000) 0.000 11.561 ( 0.000 0.000 0.000) 0.000 11.737 ( 0.000 0.000 0.000) 0.000 12.240 ( 0.000 0.000 0.000) 0.000 12.594 ( 0.000 0.000 0.000) 0.000 12.855 ( 0.000 0.000 0.000) 0.000 12.906 ( 0.000 0.000 0.000) 0.000 13.176 ( 0.000 0.000 0.000) 0.000 13.213 ( 0.000 0.000 0.000) 0.000 13.300 ( 0.000 0.000 0.000) 0.000 13.823 ( 0.000 0.000 0.000) 0.000 13.904 ( 0.000 0.000 0.000) 0.000 14.472 ( 0.000 0.000 0.000) 0.000 14.541 ( 0.000 0.000 0.000) 0.000 14.584 ( 0.000 0.000 0.000) 0.000 15.036 ( 0.000 0.000 0.000) 0.000 15.318 ( 0.000 0.000 0.000) 0.000 15.321 ( 0.000 0.000 0.000) 0.000 15.618 ( 0.000 0.000 0.000) 0.000 15.934 ( 0.000 0.000 0.000) 0.000 16.115 ( 0.000 0.000 0.000) 0.000 16.271 ( 0.000 0.000 0.000) 0.000 16.301 ( 0.000 0.000 0.000) 0.000 16.434 ( 0.000 0.000 0.000) 0.000 17.068 ( 0.000 0.000 0.000) 0.000 17.325 ( 0.000 0.000 0.000) 0.000 17.329 ( 0.000 0.000 0.000) 0.000 17.440 ( 0.000 0.000 0.000) 0.000 17.950 ( 0.000 0.000 0.000) 0.000 18.427 ( 0.000 0.000 0.000) 0.000 18.480 ( 0.000 0.000 0.000) 0.000 18.566 ( 0.000 0.000 0.000) 0.000 18.749 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/45) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.552 ( 24.604 0.000 0.000) 24.604 0.618 ( 28.671 0.000 0.000) 28.671 1.117 ( 11.616 0.000 0.000) 11.616 1.190 ( 55.408 0.000 0.000) 55.408 1.428 ( 16.003 0.000 0.000) 16.003 1.639 ( 4.293 0.000 0.000) 4.293 2.032 ( -1.786 0.000 0.000) 1.786 2.172 ( -1.741 0.000 0.000) 1.741 2.417 ( -1.257 0.000 0.000) 1.257 2.519 ( -4.165 0.000 0.000) 4.165 2.585 ( -4.864 0.000 0.000) 4.864 2.605 ( -6.293 0.000 0.000) 6.293 2.694 ( 3.588 0.000 0.000) 3.588 2.763 ( -3.254 0.000 0.000) 3.254 2.967 ( -2.689 0.000 0.000) 2.689 2.993 ( 1.419 0.000 0.000) 1.419 3.054 ( 3.824 0.000 0.000) 3.824 3.284 ( 8.846 0.000 0.000) 8.846 3.332 ( 0.299 0.000 0.000) 0.299 3.347 ( -3.379 0.000 0.000) 3.379 3.519 ( -7.178 0.000 0.000) 7.178 3.557 ( -0.495 0.000 0.000) 0.495 3.675 ( -2.311 0.000 0.000) 2.311 3.699 ( 2.577 0.000 0.000) 2.577 3.781 ( -0.638 0.000 0.000) 0.638 3.967 ( -3.055 0.000 0.000) 3.055 4.071 ( -4.359 0.000 0.000) 4.359 4.168 ( -0.230 0.000 0.000) 0.230 4.196 ( 7.125 0.000 0.000) 7.125 4.293 ( -8.447 0.000 0.000) 8.447 4.365 ( -2.337 0.000 0.000) 2.337 4.452 ( 0.271 0.000 0.000) 0.271 4.583 ( -3.522 0.000 0.000) 3.522 4.637 ( 5.059 0.000 0.000) 5.059 4.673 ( -4.611 0.000 0.000) 4.611 4.721 ( -0.159 0.000 0.000) 0.159 4.737 ( 4.191 0.000 0.000) 4.191 4.786 ( 0.212 0.000 0.000) 0.212 4.842 ( -0.660 0.000 0.000) 0.660 4.930 ( 1.725 0.000 0.000) 1.725 5.077 ( -9.071 0.000 0.000) 9.071 5.140 ( -3.507 0.000 0.000) 3.507 5.238 ( -0.276 0.000 0.000) 0.276 5.271 ( -6.991 0.000 0.000) 6.991 5.438 ( 1.735 0.000 0.000) 1.735 5.629 ( -4.006 0.000 0.000) 4.006 5.680 ( 7.949 0.000 0.000) 7.949 5.740 ( -6.420 0.000 0.000) 6.420 5.989 ( -8.313 0.000 0.000) 8.313 6.167 ( -0.995 0.000 0.000) 0.995 6.188 ( -4.438 0.000 0.000) 4.438 6.230 ( 5.339 0.000 0.000) 5.339 6.355 ( 6.313 0.000 0.000) 6.313 6.410 ( 1.088 0.000 0.000) 1.088 6.432 ( -2.555 0.000 0.000) 2.555 6.870 ( -5.664 0.000 0.000) 5.664 6.939 ( -1.523 0.000 0.000) 1.523 6.967 ( 0.474 0.000 0.000) 0.474 7.284 ( 1.013 0.000 0.000) 1.013 7.372 ( 2.875 0.000 0.000) 2.875 7.657 ( -3.408 0.000 0.000) 3.408 7.781 ( 2.910 0.000 0.000) 2.910 8.243 ( 1.099 0.000 0.000) 1.099 8.591 ( -6.610 0.000 0.000) 6.610 8.698 ( 6.840 0.000 0.000) 6.840 8.754 ( -14.187 0.000 0.000) 14.187 8.973 ( -2.370 0.000 0.000) 2.370 9.156 ( 3.396 0.000 0.000) 3.396 9.700 ( -1.167 0.000 0.000) 1.167 9.769 ( -2.906 0.000 0.000) 2.906 9.908 ( -0.852 0.000 0.000) 0.852 10.016 ( -1.893 0.000 0.000) 1.893 10.204 ( 2.351 0.000 0.000) 2.351 10.246 ( 3.106 0.000 0.000) 3.106 10.592 ( -0.612 0.000 0.000) 0.612 10.905 ( -9.942 0.000 0.000) 9.942 11.605 ( 3.978 0.000 0.000) 3.978 11.862 ( 10.364 0.000 0.000) 10.364 12.195 ( -3.947 0.000 0.000) 3.947 12.846 ( -4.457 0.000 0.000) 4.457 12.870 ( 0.954 0.000 0.000) 0.954 13.257 ( 7.610 0.000 0.000) 7.610 13.288 ( -0.661 0.000 0.000) 0.661 13.369 ( 12.254 0.000 0.000) 12.254 13.607 ( 0.194 0.000 0.000) 0.194 13.813 ( -0.915 0.000 0.000) 0.915 13.860 ( -3.614 0.000 0.000) 3.614 14.460 ( 1.580 0.000 0.000) 1.580 14.507 ( -5.678 0.000 0.000) 5.678 14.652 ( 7.162 0.000 0.000) 7.162 15.204 ( -10.671 0.000 0.000) 10.671 15.291 ( -2.287 0.000 0.000) 2.287 15.501 ( -10.097 0.000 0.000) 10.097 15.967 ( 3.380 0.000 0.000) 3.380 16.055 ( -4.075 0.000 0.000) 4.075 16.159 ( -12.777 0.000 0.000) 12.777 16.205 ( 6.549 0.000 0.000) 6.549 16.387 ( 10.684 0.000 0.000) 10.684 16.849 ( -26.224 0.000 0.000) 26.224 17.063 ( -0.492 0.000 0.000) 0.492 17.418 ( 7.725 0.000 0.000) 7.725 17.621 ( -5.461 0.000 0.000) 5.461 17.798 ( 15.376 0.000 0.000) 15.376 18.068 ( -3.101 0.000 0.000) 3.101 18.447 ( 1.823 0.000 0.000) 1.823 18.481 ( 0.090 0.000 0.000) 0.090 18.547 ( -1.695 0.000 0.000) 1.695 18.753 ( 0.127 0.000 0.000) 0.127 ======================= Grid point 2 (3/45) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.022 ( 19.726 0.000 0.000) 19.726 1.193 ( 24.969 0.000 0.000) 24.969 1.401 ( 14.153 0.000 0.000) 14.153 1.759 ( 12.818 0.000 0.000) 12.818 1.763 ( 7.075 0.000 0.000) 7.075 1.987 ( 0.499 0.000 0.000) 0.499 2.230 ( 7.294 0.000 0.000) 7.294 2.327 ( 44.394 0.000 0.000) 44.394 2.368 ( -3.608 0.000 0.000) 3.608 2.416 ( -4.996 0.000 0.000) 4.996 2.467 ( -1.270 0.000 0.000) 1.270 2.482 ( -3.471 0.000 0.000) 3.471 2.661 ( -6.191 0.000 0.000) 6.191 2.828 ( 9.290 0.000 0.000) 9.290 2.939 ( -0.066 0.000 0.000) 0.066 3.021 ( 1.571 0.000 0.000) 1.571 3.106 ( 0.066 0.000 0.000) 0.066 3.245 ( -4.715 0.000 0.000) 4.715 3.319 ( -3.143 0.000 0.000) 3.143 3.434 ( -1.183 0.000 0.000) 1.183 3.481 ( 9.690 0.000 0.000) 9.690 3.557 ( -0.256 0.000 0.000) 0.256 3.587 ( -2.744 0.000 0.000) 2.744 3.712 ( -5.765 0.000 0.000) 5.765 3.739 ( 0.249 0.000 0.000) 0.249 3.897 ( -2.648 0.000 0.000) 2.648 3.997 ( -3.596 0.000 0.000) 3.596 4.142 ( -2.358 0.000 0.000) 2.358 4.161 ( -3.853 0.000 0.000) 3.853 4.271 ( -5.503 0.000 0.000) 5.503 4.287 ( -0.613 0.000 0.000) 0.613 4.482 ( 1.767 0.000 0.000) 1.767 4.488 ( -3.460 0.000 0.000) 3.460 4.555 ( -7.005 0.000 0.000) 7.005 4.717 ( 2.528 0.000 0.000) 2.528 4.720 ( -2.061 0.000 0.000) 2.061 4.786 ( -2.339 0.000 0.000) 2.339 4.800 ( -2.489 0.000 0.000) 2.489 4.840 ( 4.890 0.000 0.000) 4.890 4.849 ( -8.333 0.000 0.000) 8.333 4.968 ( 1.949 0.000 0.000) 1.949 5.000 ( -11.155 0.000 0.000) 11.155 5.109 ( -2.739 0.000 0.000) 2.739 5.235 ( 0.281 0.000 0.000) 0.281 5.539 ( 4.292 0.000 0.000) 4.292 5.595 ( -0.620 0.000 0.000) 0.620 5.613 ( -5.176 0.000 0.000) 5.176 5.633 ( -11.009 0.000 0.000) 11.009 5.936 ( 0.226 0.000 0.000) 0.226 6.024 ( -7.323 0.000 0.000) 7.323 6.114 ( -4.083 0.000 0.000) 4.083 6.286 ( 0.186 0.000 0.000) 0.186 6.365 ( -3.522 0.000 0.000) 3.522 6.451 ( 0.803 0.000 0.000) 0.803 6.480 ( 4.888 0.000 0.000) 4.888 6.705 ( -6.332 0.000 0.000) 6.332 6.943 ( 0.768 0.000 0.000) 0.768 6.983 ( 1.037 0.000 0.000) 1.037 7.333 ( 3.705 0.000 0.000) 3.705 7.453 ( 4.355 0.000 0.000) 4.355 7.590 ( -2.161 0.000 0.000) 2.161 7.872 ( 5.525 0.000 0.000) 5.525 8.273 ( 1.808 0.000 0.000) 1.808 8.403 ( -18.195 0.000 0.000) 18.195 8.417 ( -9.284 0.000 0.000) 9.284 8.872 ( -7.219 0.000 0.000) 7.219 8.874 ( 8.977 0.000 0.000) 8.977 9.201 ( 1.288 0.000 0.000) 1.288 9.669 ( -1.611 0.000 0.000) 1.611 9.700 ( -3.114 0.000 0.000) 3.114 9.886 ( -1.008 0.000 0.000) 1.008 9.966 ( -2.593 0.000 0.000) 2.593 10.274 ( 4.105 0.000 0.000) 4.105 10.350 ( 5.887 0.000 0.000) 5.887 10.573 ( -1.136 0.000 0.000) 1.136 10.698 ( -8.280 0.000 0.000) 8.280 11.714 ( 5.876 0.000 0.000) 5.876 12.053 ( -0.491 0.000 0.000) 0.491 12.146 ( 6.865 0.000 0.000) 6.865 12.758 ( -3.025 0.000 0.000) 3.025 12.858 ( -3.085 0.000 0.000) 3.085 13.308 ( 3.437 0.000 0.000) 3.437 13.490 ( -12.269 0.000 0.000) 12.269 13.495 ( 14.613 0.000 0.000) 14.613 13.635 ( 11.391 0.000 0.000) 11.391 13.785 ( -1.755 0.000 0.000) 1.755 13.838 ( 2.498 0.000 0.000) 2.498 14.422 ( -1.281 0.000 0.000) 1.281 14.569 ( 8.809 0.000 0.000) 8.809 14.771 ( 3.247 0.000 0.000) 3.247 14.906 ( -16.423 0.000 0.000) 16.423 15.217 ( -8.436 0.000 0.000) 8.436 15.276 ( -5.247 0.000 0.000) 5.247 15.803 ( -19.838 0.000 0.000) 19.838 15.912 ( -9.877 0.000 0.000) 9.877 16.093 ( 8.829 0.000 0.000) 8.829 16.300 ( -25.047 0.000 0.000) 25.047 16.362 ( 7.639 0.000 0.000) 7.639 16.699 ( 18.003 0.000 0.000) 18.003 17.044 ( -1.312 0.000 0.000) 1.312 17.445 ( -10.815 0.000 0.000) 10.815 17.617 ( 10.380 0.000 0.000) 10.380 17.982 ( -5.336 0.000 0.000) 5.336 18.032 ( 6.744 0.000 0.000) 6.744 18.482 ( -0.078 0.000 0.000) 0.078 18.498 ( 2.846 0.000 0.000) 2.846 18.502 ( -2.235 0.000 0.000) 2.235 18.742 ( -1.333 0.000 0.000) 1.333 ======================= Grid point 3 (4/45) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.378 ( 13.878 0.000 0.000) 13.878 1.569 ( 8.365 0.000 0.000) 8.365 1.738 ( 17.881 0.000 0.000) 17.881 1.924 ( 7.851 0.000 0.000) 7.851 1.971 ( 7.335 0.000 0.000) 7.335 2.012 ( 2.550 0.000 0.000) 2.550 2.267 ( -5.628 0.000 0.000) 5.628 2.297 ( -7.269 0.000 0.000) 7.269 2.305 ( -0.352 0.000 0.000) 0.352 2.326 ( -3.127 0.000 0.000) 3.127 2.538 ( 4.535 0.000 0.000) 4.535 2.542 ( -3.856 0.000 0.000) 3.856 2.934 ( 1.969 0.000 0.000) 1.969 3.041 ( 6.095 0.000 0.000) 6.095 3.049 ( -2.384 0.000 0.000) 2.384 3.065 ( 2.274 0.000 0.000) 2.274 3.223 ( -0.019 0.000 0.000) 0.019 3.228 ( 2.831 0.000 0.000) 2.831 3.318 ( 33.098 0.000 0.000) 33.098 3.416 ( -2.155 0.000 0.000) 2.155 3.512 ( -3.949 0.000 0.000) 3.949 3.553 ( -7.890 0.000 0.000) 7.890 3.645 ( 7.453 0.000 0.000) 7.453 3.666 ( 4.111 0.000 0.000) 4.111 3.751 ( 9.376 0.000 0.000) 9.376 3.906 ( 4.477 0.000 0.000) 4.477 3.942 ( -0.700 0.000 0.000) 0.700 4.061 ( -6.727 0.000 0.000) 6.727 4.064 ( -5.357 0.000 0.000) 5.357 4.168 ( -3.615 0.000 0.000) 3.615 4.197 ( -5.065 0.000 0.000) 5.065 4.329 ( -13.573 0.000 0.000) 13.573 4.403 ( -11.011 0.000 0.000) 11.011 4.509 ( 0.674 0.000 0.000) 0.674 4.547 ( -6.070 0.000 0.000) 6.070 4.661 ( -1.117 0.000 0.000) 1.117 4.735 ( -2.865 0.000 0.000) 2.865 4.747 ( -2.625 0.000 0.000) 2.625 4.878 ( 4.161 0.000 0.000) 4.161 4.924 ( 2.987 0.000 0.000) 2.987 4.928 ( 2.064 0.000 0.000) 2.064 5.015 ( 2.221 0.000 0.000) 2.221 5.075 ( -1.240 0.000 0.000) 1.240 5.251 ( -17.920 0.000 0.000) 17.920 5.255 ( 1.822 0.000 0.000) 1.822 5.531 ( -2.340 0.000 0.000) 2.340 5.567 ( -2.165 0.000 0.000) 2.165 5.636 ( -15.990 0.000 0.000) 15.990 5.737 ( 6.298 0.000 0.000) 6.298 6.009 ( -5.504 0.000 0.000) 5.504 6.096 ( 5.101 0.000 0.000) 5.101 6.276 ( -0.603 0.000 0.000) 0.603 6.284 ( -4.200 0.000 0.000) 4.200 6.366 ( -5.876 0.000 0.000) 5.876 6.577 ( 3.989 0.000 0.000) 3.989 6.665 ( 0.136 0.000 0.000) 0.136 6.965 ( 1.411 0.000 0.000) 1.411 7.003 ( 0.556 0.000 0.000) 0.556 7.432 ( 5.246 0.000 0.000) 5.246 7.531 ( 2.324 0.000 0.000) 2.324 7.595 ( 3.210 0.000 0.000) 3.210 7.995 ( 5.479 0.000 0.000) 5.479 8.028 ( -16.422 0.000 0.000) 16.422 8.227 ( -7.959 0.000 0.000) 7.959 8.335 ( 4.628 0.000 0.000) 4.628 8.686 ( -9.790 0.000 0.000) 9.790 9.051 ( 7.309 0.000 0.000) 7.309 9.212 ( -0.475 0.000 0.000) 0.475 9.639 ( -1.073 0.000 0.000) 1.073 9.648 ( -1.698 0.000 0.000) 1.698 9.871 ( -0.278 0.000 0.000) 0.278 9.914 ( -2.199 0.000 0.000) 2.199 10.369 ( 4.622 0.000 0.000) 4.622 10.449 ( 2.647 0.000 0.000) 2.647 10.548 ( -1.063 0.000 0.000) 1.063 10.574 ( -3.545 0.000 0.000) 3.545 11.832 ( 4.835 0.000 0.000) 4.835 11.973 ( -3.583 0.000 0.000) 3.583 12.354 ( 9.698 0.000 0.000) 9.698 12.735 ( -7.920 0.000 0.000) 7.920 12.752 ( 3.010 0.000 0.000) 3.010 13.177 ( -15.345 0.000 0.000) 15.345 13.436 ( 7.925 0.000 0.000) 7.925 13.724 ( -3.405 0.000 0.000) 3.405 13.820 ( 6.150 0.000 0.000) 6.150 13.855 ( 17.597 0.000 0.000) 17.597 13.900 ( 2.063 0.000 0.000) 2.063 14.461 ( 4.714 0.000 0.000) 4.714 14.555 ( -16.115 0.000 0.000) 16.115 14.714 ( -1.944 0.000 0.000) 1.944 14.887 ( 14.201 0.000 0.000) 14.201 15.021 ( -5.803 0.000 0.000) 5.803 15.289 ( 4.430 0.000 0.000) 4.430 15.372 ( -19.521 0.000 0.000) 19.521 15.634 ( -16.082 0.000 0.000) 16.082 15.817 ( -20.160 0.000 0.000) 20.160 16.323 ( 11.886 0.000 0.000) 11.886 16.504 ( 5.102 0.000 0.000) 5.102 16.988 ( -0.127 0.000 0.000) 0.127 17.131 ( 18.444 0.000 0.000) 18.444 17.195 ( -11.897 0.000 0.000) 11.897 17.817 ( -10.792 0.000 0.000) 10.792 17.833 ( 9.608 0.000 0.000) 9.608 18.090 ( -0.943 0.000 0.000) 0.943 18.468 ( -0.768 0.000 0.000) 0.768 18.477 ( -0.425 0.000 0.000) 0.425 18.562 ( 3.190 0.000 0.000) 3.190 18.697 ( -2.821 0.000 0.000) 2.821 ======================= Grid point 4 (5/45) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.592 ( -5.491 0.000 0.000) 5.491 1.592 ( 5.491 0.000 0.000) 5.491 2.010 ( -5.486 0.000 0.000) 5.486 2.010 ( 5.486 0.000 0.000) 5.486 2.057 ( -1.862 0.000 0.000) 1.862 2.057 ( 1.862 0.000 0.000) 1.862 2.179 ( -0.577 0.000 0.000) 0.577 2.179 ( 0.577 0.000 0.000) 0.577 2.295 ( -0.010 0.000 0.000) 0.010 2.295 ( 0.010 0.000 0.000) 0.010 2.531 ( -2.534 0.000 0.000) 2.534 2.531 ( 2.534 0.000 0.000) 2.534 2.995 ( -4.138 0.000 0.000) 4.138 2.995 ( 4.138 0.000 0.000) 4.138 3.073 ( -2.356 0.000 0.000) 2.356 3.073 ( 2.356 0.000 0.000) 2.356 3.323 ( -5.057 0.000 0.000) 5.057 3.323 ( 5.057 0.000 0.000) 5.057 3.408 ( -10.025 0.000 0.000) 10.025 3.408 ( 10.025 0.000 0.000) 10.025 3.456 ( -0.682 0.000 0.000) 0.682 3.456 ( 0.682 0.000 0.000) 0.682 3.869 ( -6.321 0.000 0.000) 6.321 3.869 ( 6.321 0.000 0.000) 6.321 3.877 ( -4.144 0.000 0.000) 4.144 3.877 ( 4.144 0.000 0.000) 4.144 3.969 ( -1.734 0.000 0.000) 1.734 3.969 ( 1.734 0.000 0.000) 1.734 4.093 ( -12.110 0.000 0.000) 12.110 4.093 ( 12.110 0.000 0.000) 12.110 4.137 ( -1.736 0.000 0.000) 1.736 4.137 ( 1.736 0.000 0.000) 1.736 4.411 ( -25.000 0.000 0.000) 25.000 4.411 ( 25.000 0.000 0.000) 25.000 4.515 ( -0.141 0.000 0.000) 0.141 4.515 ( 0.141 0.000 0.000) 0.141 4.702 ( -2.923 0.000 0.000) 2.923 4.702 ( 2.923 0.000 0.000) 2.923 4.961 ( -0.047 0.000 0.000) 0.047 4.961 ( 0.047 0.000 0.000) 0.047 4.986 ( -6.715 0.000 0.000) 6.715 4.986 ( 6.715 0.000 0.000) 6.715 5.050 ( -1.160 0.000 0.000) 1.160 5.050 ( 1.160 0.000 0.000) 1.160 5.348 ( -8.536 0.000 0.000) 8.536 5.348 ( 8.536 0.000 0.000) 8.536 5.522 ( -1.372 0.000 0.000) 1.372 5.522 ( 1.372 0.000 0.000) 1.372 5.884 ( -6.419 0.000 0.000) 6.419 5.884 ( 6.419 0.000 0.000) 6.419 6.193 ( -4.337 0.000 0.000) 4.337 6.193 ( 4.337 0.000 0.000) 4.337 6.282 ( -1.791 0.000 0.000) 1.791 6.282 ( 1.791 0.000 0.000) 1.791 6.644 ( -2.254 0.000 0.000) 2.254 6.644 ( 2.254 0.000 0.000) 2.254 6.997 ( -1.177 0.000 0.000) 1.177 6.997 ( 1.177 0.000 0.000) 1.177 7.526 ( -2.861 0.000 0.000) 2.861 7.526 ( 2.861 0.000 0.000) 2.861 7.739 ( -10.464 0.000 0.000) 10.464 7.739 ( 10.464 0.000 0.000) 10.464 8.096 ( -4.705 0.000 0.000) 4.705 8.096 ( 4.705 0.000 0.000) 4.705 8.482 ( -8.952 0.000 0.000) 8.952 8.482 ( 8.952 0.000 0.000) 8.952 9.169 ( -3.789 0.000 0.000) 3.789 9.169 ( 3.789 0.000 0.000) 3.789 9.628 ( -0.191 0.000 0.000) 0.191 9.628 ( 0.191 0.000 0.000) 0.191 9.879 ( -1.025 0.000 0.000) 1.025 9.879 ( 1.025 0.000 0.000) 1.025 10.449 ( -2.383 0.000 0.000) 2.383 10.449 ( 2.383 0.000 0.000) 2.383 10.537 ( -0.321 0.000 0.000) 0.321 10.537 ( 0.321 0.000 0.000) 0.321 11.911 ( -2.862 0.000 0.000) 2.862 11.911 ( 2.862 0.000 0.000) 2.862 12.551 ( -9.110 0.000 0.000) 9.110 12.551 ( 9.110 0.000 0.000) 9.110 12.896 ( -10.516 0.000 0.000) 10.516 12.896 ( 10.516 0.000 0.000) 10.516 13.606 ( -7.377 0.000 0.000) 7.377 13.606 ( 7.377 0.000 0.000) 7.377 13.903 ( -1.855 0.000 0.000) 1.855 13.903 ( 1.855 0.000 0.000) 1.855 14.221 ( -16.218 0.000 0.000) 16.218 14.221 ( 16.218 0.000 0.000) 16.218 14.596 ( -7.124 0.000 0.000) 7.124 14.596 ( 7.124 0.000 0.000) 7.124 15.050 ( -9.177 0.000 0.000) 9.177 15.050 ( 9.177 0.000 0.000) 9.177 15.257 ( -18.807 0.000 0.000) 18.807 15.257 ( 18.807 0.000 0.000) 18.807 15.467 ( -12.621 0.000 0.000) 12.621 15.467 ( 12.621 0.000 0.000) 12.621 16.523 ( -4.820 0.000 0.000) 4.820 16.523 ( 4.820 0.000 0.000) 4.820 17.004 ( -4.501 0.000 0.000) 4.501 17.004 ( 4.501 0.000 0.000) 4.501 17.522 ( -16.862 0.000 0.000) 16.862 17.522 ( 16.862 0.000 0.000) 16.862 18.007 ( -6.513 0.000 0.000) 6.513 18.007 ( 6.513 0.000 0.000) 6.513 18.467 ( -0.406 0.000 0.000) 0.406 18.467 ( 0.406 0.000 0.000) 0.406 18.631 ( -3.257 0.000 0.000) 3.257 18.631 ( 3.257 0.000 0.000) 3.257 ======================= Grid point 9 (6/45) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.443 ( 0.000 22.279 0.000) 22.279 0.540 ( 0.000 26.927 0.000) 26.927 1.187 ( 0.000 57.469 0.000) 57.469 1.206 ( 0.000 14.477 0.000) 14.477 1.557 ( 0.000 -0.693 0.000) 0.693 1.601 ( 0.000 -3.068 0.000) 3.068 2.094 ( 0.000 3.718 0.000) 3.718 2.310 ( 0.000 2.205 0.000) 2.205 2.438 ( 0.000 -13.564 0.000) 13.564 2.455 ( 0.000 -0.393 0.000) 0.393 2.669 ( 0.000 3.184 0.000) 3.184 2.709 ( 0.000 2.216 0.000) 2.216 2.798 ( 0.000 11.286 0.000) 11.286 2.828 ( 0.000 -0.251 0.000) 0.251 2.937 ( 0.000 -2.992 0.000) 2.992 3.102 ( 0.000 6.871 0.000) 6.871 3.117 ( 0.000 0.913 0.000) 0.913 3.144 ( 0.000 11.375 0.000) 11.375 3.218 ( 0.000 -10.987 0.000) 10.987 3.319 ( 0.000 0.182 0.000) 0.182 3.393 ( 0.000 2.513 0.000) 2.513 3.627 ( 0.000 -3.957 0.000) 3.957 3.750 ( 0.000 7.237 0.000) 7.237 3.809 ( 0.000 4.176 0.000) 4.176 3.891 ( 0.000 -9.031 0.000) 9.031 3.950 ( 0.000 13.160 0.000) 13.160 4.106 ( 0.000 1.586 0.000) 1.586 4.151 ( 0.000 0.775 0.000) 0.775 4.225 ( 0.000 -20.575 0.000) 20.575 4.271 ( 0.000 7.709 0.000) 7.709 4.373 ( 0.000 -5.314 0.000) 5.314 4.381 ( 0.000 -0.478 0.000) 0.478 4.488 ( 0.000 -4.440 0.000) 4.440 4.616 ( 0.000 -2.992 0.000) 2.992 4.618 ( 0.000 0.461 0.000) 0.461 4.672 ( 0.000 -4.517 0.000) 4.517 4.743 ( 0.000 0.787 0.000) 0.787 4.802 ( 0.000 -2.669 0.000) 2.669 4.881 ( 0.000 6.061 0.000) 6.061 5.000 ( 0.000 5.235 0.000) 5.235 5.052 ( 0.000 -0.118 0.000) 0.118 5.222 ( 0.000 -0.103 0.000) 0.103 5.247 ( 0.000 4.845 0.000) 4.845 5.327 ( 0.000 -0.072 0.000) 0.072 5.500 ( 0.000 -4.278 0.000) 4.278 5.506 ( 0.000 1.620 0.000) 1.620 5.675 ( 0.000 -3.548 0.000) 3.548 5.721 ( 0.000 -5.849 0.000) 5.849 5.878 ( 0.000 -17.575 0.000) 17.575 5.889 ( 0.000 -7.219 0.000) 7.219 5.985 ( 0.000 -9.820 0.000) 9.820 6.114 ( 0.000 -8.143 0.000) 8.143 6.316 ( 0.000 4.759 0.000) 4.759 6.347 ( 0.000 5.250 0.000) 5.250 6.453 ( 0.000 -21.407 0.000) 21.407 6.487 ( 0.000 7.680 0.000) 7.680 6.645 ( 0.000 -10.555 0.000) 10.555 7.097 ( 0.000 10.770 0.000) 10.770 7.276 ( 0.000 -13.745 0.000) 13.745 7.783 ( 0.000 27.249 0.000) 27.249 7.888 ( 0.000 16.979 0.000) 16.979 7.982 ( 0.000 26.789 0.000) 26.789 8.224 ( 0.000 -0.791 0.000) 0.791 8.568 ( 0.000 -23.121 0.000) 23.121 8.703 ( 0.000 7.626 0.000) 7.626 8.721 ( 0.000 5.021 0.000) 5.021 9.022 ( 0.000 6.166 0.000) 6.166 9.294 ( 0.000 3.944 0.000) 3.944 9.741 ( 0.000 2.756 0.000) 2.756 9.795 ( 0.000 -1.340 0.000) 1.340 9.801 ( 0.000 -10.652 0.000) 10.652 9.918 ( 0.000 -11.357 0.000) 11.357 9.958 ( 0.000 -10.705 0.000) 10.705 10.126 ( 0.000 -5.347 0.000) 5.347 10.249 ( 0.000 4.737 0.000) 4.737 10.936 ( 0.000 -8.794 0.000) 8.794 11.833 ( 0.000 8.448 0.000) 8.448 12.226 ( 0.000 2.716 0.000) 2.716 12.227 ( 0.000 -1.691 0.000) 1.691 12.532 ( 0.000 -5.472 0.000) 5.472 12.893 ( 0.000 -0.969 0.000) 0.969 13.012 ( 0.000 -6.939 0.000) 6.939 13.390 ( 0.000 8.214 0.000) 8.214 13.451 ( 0.000 13.866 0.000) 13.866 13.843 ( 0.000 1.412 0.000) 1.412 13.866 ( 0.000 -3.889 0.000) 3.889 14.459 ( 0.000 -1.192 0.000) 1.192 14.514 ( 0.000 -2.594 0.000) 2.594 14.603 ( 0.000 1.957 0.000) 1.957 14.927 ( 0.000 -8.062 0.000) 8.062 15.353 ( 0.000 3.326 0.000) 3.326 15.443 ( 0.000 9.303 0.000) 9.303 15.591 ( 0.000 -2.549 0.000) 2.549 15.876 ( 0.000 -4.043 0.000) 4.043 15.958 ( 0.000 2.438 0.000) 2.438 16.191 ( 0.000 5.938 0.000) 5.938 16.232 ( 0.000 -3.840 0.000) 3.840 16.399 ( 0.000 6.962 0.000) 6.962 16.419 ( 0.000 -1.568 0.000) 1.568 17.103 ( 0.000 3.445 0.000) 3.445 17.260 ( 0.000 -14.960 0.000) 14.960 17.316 ( 0.000 -1.441 0.000) 1.441 18.085 ( 0.000 10.471 0.000) 10.471 18.423 ( 0.000 -0.338 0.000) 0.338 18.464 ( 0.000 -1.445 0.000) 1.445 18.534 ( 0.000 -3.232 0.000) 3.232 18.754 ( 0.000 0.493 0.000) 0.493 18.813 ( 0.000 -0.869 0.000) 0.869 ======================= Grid point 10 (7/45) ======================= q-point: ( 0.12 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.755 ( 22.911 12.243 0.000) 25.977 0.972 ( 21.531 23.806 0.000) 32.099 1.292 ( 7.618 11.708 0.000) 13.968 1.518 ( 31.362 31.393 0.000) 44.375 1.619 ( 5.552 -0.012 0.000) 5.552 1.646 ( 11.152 12.062 0.000) 16.427 2.073 ( -1.316 4.092 0.000) 4.299 2.206 ( -4.772 2.371 0.000) 5.328 2.407 ( -3.456 0.175 0.000) 3.460 2.458 ( 1.276 -15.137 0.000) 15.191 2.552 ( -6.101 -0.662 0.000) 6.137 2.719 ( 0.781 6.811 0.000) 6.856 2.723 ( -4.852 3.733 0.000) 6.122 2.777 ( -1.666 9.322 0.000) 9.470 2.948 ( -4.398 4.405 0.000) 6.224 3.051 ( 4.175 -1.095 0.000) 4.316 3.146 ( -0.956 8.752 0.000) 8.804 3.225 ( 4.034 -4.542 0.000) 6.075 3.278 ( -2.306 -1.646 0.000) 2.833 3.403 ( 0.707 4.859 0.000) 4.910 3.457 ( 9.972 -13.111 0.000) 16.472 3.549 ( -5.539 0.013 0.000) 5.539 3.706 ( -4.539 3.726 0.000) 5.873 3.797 ( -7.137 15.246 0.000) 16.834 3.807 ( -0.900 1.883 0.000) 2.087 3.912 ( 1.318 -5.462 0.000) 5.619 4.040 ( -4.105 -1.477 0.000) 4.363 4.169 ( -3.585 -6.780 0.000) 7.669 4.233 ( 4.653 3.284 0.000) 5.695 4.288 ( 0.042 -5.483 0.000) 5.483 4.295 ( -3.783 0.268 0.000) 3.793 4.393 ( 0.454 -0.278 0.000) 0.532 4.567 ( 4.921 -6.365 0.000) 8.045 4.615 ( -1.068 2.409 0.000) 2.635 4.618 ( -1.967 -2.279 0.000) 3.010 4.702 ( 3.256 -4.474 0.000) 5.533 4.712 ( -1.752 -1.082 0.000) 2.059 4.821 ( 0.446 -1.432 0.000) 1.500 4.872 ( -0.712 5.848 0.000) 5.891 5.006 ( -1.627 1.211 0.000) 2.028 5.045 ( -4.032 1.615 0.000) 4.343 5.154 ( -6.106 1.291 0.000) 6.241 5.230 ( 0.863 -1.375 0.000) 1.624 5.276 ( -7.556 0.030 0.000) 7.556 5.476 ( 3.341 1.650 0.000) 3.726 5.611 ( -1.942 -1.191 0.000) 2.278 5.689 ( 7.143 -0.152 0.000) 7.144 5.716 ( -5.051 -2.023 0.000) 5.441 5.828 ( -3.499 -15.029 0.000) 15.431 5.842 ( 0.405 -24.061 0.000) 24.065 6.113 ( -1.553 -7.175 0.000) 7.341 6.124 ( 6.963 -13.136 0.000) 14.867 6.309 ( 1.543 3.665 0.000) 3.976 6.358 ( 1.124 0.899 0.000) 1.440 6.499 ( 1.467 7.131 0.000) 7.280 6.629 ( -1.393 -12.619 0.000) 12.696 6.632 ( 7.546 -18.485 0.000) 19.966 7.012 ( -7.253 11.544 0.000) 13.633 7.284 ( 0.509 -13.284 0.000) 13.293 7.796 ( 1.048 25.313 0.000) 25.334 7.914 ( 2.223 12.640 0.000) 12.834 7.971 ( -0.719 29.793 0.000) 29.801 8.234 ( 1.045 -0.856 0.000) 1.351 8.437 ( -10.485 -17.864 0.000) 20.713 8.677 ( -4.575 4.318 0.000) 6.291 8.776 ( 6.295 7.085 0.000) 9.478 9.037 ( -0.681 4.649 0.000) 4.699 9.268 ( -1.795 3.696 0.000) 4.109 9.719 ( -1.396 2.074 0.000) 2.500 9.789 ( -1.084 1.448 0.000) 1.809 9.798 ( -0.305 -9.642 0.000) 9.646 9.900 ( -1.357 -10.353 0.000) 10.441 10.093 ( 5.324 -15.821 0.000) 16.692 10.183 ( 6.630 -11.643 0.000) 13.399 10.229 ( -0.146 0.029 0.000) 0.149 10.811 ( -10.122 -8.928 0.000) 13.497 11.944 ( 9.171 7.265 0.000) 11.700 12.080 ( -6.948 17.969 0.000) 19.265 12.204 ( -2.269 0.471 0.000) 2.318 12.666 ( 7.543 -11.016 0.000) 13.351 12.857 ( -2.463 1.245 0.000) 2.760 13.139 ( 10.247 -7.779 0.000) 12.865 13.362 ( -2.340 7.042 0.000) 7.421 13.492 ( 4.022 8.665 0.000) 9.553 13.784 ( -8.487 -2.731 0.000) 8.915 13.837 ( -0.494 1.259 0.000) 1.353 14.227 ( -27.952 25.301 0.000) 37.702 14.458 ( 2.579 0.173 0.000) 2.585 14.505 ( -7.673 -0.104 0.000) 7.674 14.626 ( 7.240 -2.495 0.000) 7.658 15.323 ( -8.786 11.467 0.000) 14.446 15.325 ( -2.453 3.147 0.000) 3.990 15.490 ( -8.753 -1.061 0.000) 8.817 15.983 ( -2.003 -6.534 0.000) 6.834 15.998 ( 4.098 3.195 0.000) 5.197 16.215 ( -8.850 3.658 0.000) 9.576 16.277 ( 2.026 8.012 0.000) 8.264 16.341 ( 10.175 -4.505 0.000) 11.128 16.617 ( -5.247 -12.899 0.000) 13.925 17.101 ( -0.274 3.751 0.000) 3.761 17.277 ( 8.562 -21.394 0.000) 23.044 17.392 ( 6.594 -2.681 0.000) 7.118 17.901 ( -14.270 13.056 0.000) 19.341 18.437 ( -9.601 2.228 0.000) 9.856 18.441 ( 1.584 -0.426 0.000) 1.640 18.474 ( 0.929 -0.777 0.000) 1.211 18.594 ( -4.108 10.915 0.000) 11.663 18.763 ( 0.486 0.799 0.000) 0.935 ======================= Grid point 11 (8/45) ======================= q-point: ( 0.25 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.256 ( 22.831 5.709 0.000) 23.534 1.314 ( 13.086 24.199 0.000) 27.511 1.495 ( 10.837 7.266 0.000) 13.048 1.772 ( 8.423 1.066 0.000) 8.490 1.892 ( 10.938 10.682 0.000) 15.289 2.047 ( -1.135 5.835 0.000) 5.944 2.150 ( 6.251 -1.381 0.000) 6.401 2.322 ( -4.190 1.389 0.000) 4.415 2.424 ( 35.928 3.687 0.000) 36.117 2.466 ( -1.749 -2.617 0.000) 3.147 2.484 ( 0.329 -12.963 0.000) 12.967 2.667 ( 3.311 8.660 0.000) 9.272 2.709 ( -3.166 18.331 0.000) 18.602 2.776 ( 3.799 -0.952 0.000) 3.917 2.876 ( -1.832 5.788 0.000) 6.071 3.105 ( -0.875 1.351 0.000) 1.609 3.115 ( 0.509 0.481 0.000) 0.700 3.252 ( -0.239 -5.280 0.000) 5.286 3.258 ( -1.168 -2.072 0.000) 2.379 3.409 ( -7.117 -3.060 0.000) 7.747 3.420 ( 1.464 0.651 0.000) 1.602 3.591 ( 3.099 -6.490 0.000) 7.192 3.604 ( -3.851 3.212 0.000) 5.015 3.708 ( -2.154 8.475 0.000) 8.744 3.773 ( -1.813 3.647 0.000) 4.073 3.938 ( 1.432 1.361 0.000) 1.976 3.974 ( -2.117 -0.305 0.000) 2.138 4.116 ( -1.970 -4.371 0.000) 4.795 4.190 ( -4.367 2.554 0.000) 5.059 4.240 ( -3.154 -1.318 0.000) 3.419 4.304 ( -1.984 1.144 0.000) 2.290 4.415 ( 1.517 -3.686 0.000) 3.986 4.560 ( -2.938 5.052 0.000) 5.845 4.563 ( -3.449 -0.352 0.000) 3.467 4.647 ( 2.244 -6.954 0.000) 7.307 4.693 ( -2.009 -2.471 0.000) 3.185 4.728 ( -5.439 -6.712 0.000) 8.638 4.811 ( -3.142 0.201 0.000) 3.149 4.814 ( -0.492 2.208 0.000) 2.262 4.911 ( 0.149 2.876 0.000) 2.880 4.997 ( -9.723 -0.299 0.000) 9.727 5.033 ( 0.165 6.576 0.000) 6.578 5.088 ( -5.049 -1.131 0.000) 5.175 5.242 ( 0.532 -1.680 0.000) 1.762 5.546 ( -6.378 -6.800 0.000) 9.323 5.588 ( -1.882 0.870 0.000) 2.074 5.622 ( -2.995 2.473 0.000) 3.883 5.646 ( 1.959 4.748 0.000) 5.136 5.808 ( -2.533 -25.590 0.000) 25.715 5.908 ( 6.117 -4.155 0.000) 7.395 6.003 ( -9.436 0.786 0.000) 9.469 6.246 ( 3.630 -9.435 0.000) 10.109 6.342 ( 1.141 2.825 0.000) 3.047 6.395 ( 1.784 -6.563 0.000) 6.802 6.528 ( 0.623 5.039 0.000) 5.078 6.598 ( -0.863 -18.312 0.000) 18.333 6.716 ( 2.562 -12.520 0.000) 12.780 6.844 ( -7.153 12.147 0.000) 14.097 7.299 ( 1.282 -11.941 0.000) 12.010 7.810 ( -0.602 16.485 0.000) 16.496 7.951 ( 0.426 20.847 0.000) 20.851 7.995 ( 3.891 20.224 0.000) 20.595 8.190 ( -11.527 -7.450 0.000) 13.725 8.268 ( 2.322 -0.730 0.000) 2.434 8.532 ( -8.701 6.707 0.000) 10.986 8.930 ( -8.794 3.179 0.000) 9.351 8.937 ( 8.199 5.716 0.000) 9.995 9.257 ( 0.456 3.194 0.000) 3.226 9.685 ( -1.724 0.867 0.000) 1.930 9.731 ( -3.720 2.774 0.000) 4.640 9.797 ( 0.152 -6.704 0.000) 6.705 9.867 ( -1.666 -7.840 0.000) 8.015 10.169 ( 3.395 -12.368 0.000) 12.826 10.284 ( 4.582 -6.028 0.000) 7.572 10.316 ( 4.541 -16.250 0.000) 16.872 10.592 ( -9.314 -10.042 0.000) 13.696 12.014 ( -0.056 20.743 0.000) 20.744 12.107 ( -0.230 4.852 0.000) 4.858 12.188 ( 6.819 3.424 0.000) 7.630 12.776 ( 2.051 -7.550 0.000) 7.824 12.809 ( -1.500 5.279 0.000) 5.488 13.319 ( -0.987 2.523 0.000) 2.709 13.397 ( 13.167 -9.662 0.000) 16.332 13.526 ( -14.096 0.701 0.000) 14.113 13.606 ( 6.084 0.782 0.000) 6.134 13.832 ( 0.446 0.894 0.000) 0.999 13.935 ( -5.034 8.663 0.000) 10.019 14.350 ( -6.292 -5.550 0.000) 8.390 14.582 ( 8.874 1.644 0.000) 9.025 14.757 ( 4.458 -1.575 0.000) 4.728 15.089 ( -12.204 15.673 0.000) 19.864 15.242 ( -7.553 2.396 0.000) 7.924 15.299 ( -5.083 1.876 0.000) 5.418 15.804 ( -16.229 -1.612 0.000) 16.309 15.917 ( -13.366 1.488 0.000) 13.449 16.146 ( 10.000 5.287 0.000) 11.311 16.209 ( -20.338 -6.310 0.000) 21.295 16.462 ( 5.799 8.331 0.000) 10.151 16.642 ( 17.562 -5.809 0.000) 18.498 17.088 ( -1.013 4.690 0.000) 4.798 17.495 ( 6.498 -17.888 0.000) 19.031 17.559 ( 8.464 -5.793 0.000) 10.257 17.604 ( -12.216 4.293 0.000) 12.949 18.237 ( -9.763 -0.608 0.000) 9.782 18.477 ( 1.553 0.068 0.000) 1.554 18.509 ( 2.496 0.471 0.000) 2.540 18.571 ( -0.012 8.162 0.000) 8.162 18.759 ( -1.090 1.213 0.000) 1.631 ======================= Grid point 12 (9/45) ======================= q-point: ( 0.38 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.551 ( 9.274 15.719 0.000) 18.251 1.626 ( 9.566 4.952 0.000) 10.771 1.751 ( 13.454 2.565 0.000) 13.696 1.960 ( 9.171 0.936 0.000) 9.219 2.035 ( 2.738 5.260 0.000) 5.930 2.045 ( 1.090 1.810 0.000) 2.112 2.200 ( -0.406 3.574 0.000) 3.597 2.238 ( -3.816 4.820 0.000) 6.148 2.469 ( -0.160 -5.733 0.000) 5.735 2.471 ( 1.492 1.805 0.000) 2.341 2.624 ( -4.230 15.924 0.000) 16.477 2.733 ( 1.164 18.597 0.000) 18.633 2.826 ( 3.419 -10.217 0.000) 10.774 2.905 ( 6.462 -2.178 0.000) 6.820 2.990 ( 3.555 -6.272 0.000) 7.209 3.140 ( -0.941 0.069 0.000) 0.943 3.180 ( 0.065 -4.810 0.000) 4.810 3.181 ( 1.332 -1.036 0.000) 1.688 3.331 ( -1.048 -6.141 0.000) 6.230 3.396 ( 12.887 5.565 0.000) 14.037 3.489 ( 7.589 -6.498 0.000) 9.991 3.541 ( -2.034 2.548 0.000) 3.260 3.651 ( 5.436 4.447 0.000) 7.023 3.666 ( 3.876 -2.893 0.000) 4.837 3.742 ( -0.893 5.176 0.000) 5.252 3.950 ( -0.761 0.935 0.000) 1.206 3.982 ( -3.575 -4.059 0.000) 5.409 4.058 ( 2.394 6.383 0.000) 6.817 4.059 ( -7.756 1.293 0.000) 7.863 4.206 ( 0.134 2.069 0.000) 2.073 4.211 ( -4.199 0.479 0.000) 4.226 4.398 ( -10.498 4.043 0.000) 11.250 4.463 ( 1.438 0.288 0.000) 1.466 4.476 ( -13.357 3.814 0.000) 13.891 4.523 ( -3.632 -1.585 0.000) 3.963 4.613 ( 1.696 -6.501 0.000) 6.718 4.661 ( -1.798 -6.886 0.000) 7.117 4.805 ( -0.642 5.641 0.000) 5.677 4.841 ( 2.646 -2.096 0.000) 3.376 4.927 ( 1.607 -1.652 0.000) 2.305 4.954 ( 2.660 -2.346 0.000) 3.547 5.022 ( -3.362 -1.229 0.000) 3.579 5.030 ( -0.323 5.857 0.000) 5.866 5.251 ( 0.485 -2.364 0.000) 2.413 5.262 ( -14.965 -1.500 0.000) 15.040 5.488 ( -8.552 -4.106 0.000) 9.486 5.595 ( 0.349 7.292 0.000) 7.300 5.749 ( -4.315 7.926 0.000) 9.024 5.777 ( -0.009 -20.494 0.000) 20.494 5.784 ( -1.372 2.892 0.000) 3.201 6.017 ( 5.511 -4.695 0.000) 7.240 6.267 ( -1.035 -3.745 0.000) 3.886 6.320 ( -3.723 2.830 0.000) 4.677 6.363 ( -4.180 -2.127 0.000) 4.690 6.558 ( 3.139 -0.527 0.000) 3.183 6.643 ( 3.727 -21.541 0.000) 21.861 6.743 ( -2.294 8.879 0.000) 9.171 6.769 ( 1.732 -9.928 0.000) 10.078 7.358 ( 4.740 -11.488 0.000) 12.427 7.712 ( -8.975 -6.356 0.000) 10.997 7.969 ( 1.407 28.059 0.000) 28.094 8.028 ( -3.006 17.338 0.000) 17.597 8.088 ( 4.286 9.444 0.000) 10.371 8.338 ( -8.878 8.266 0.000) 12.130 8.346 ( 5.531 1.097 0.000) 5.639 8.718 ( -10.479 2.302 0.000) 10.729 9.099 ( 6.741 4.121 0.000) 7.901 9.258 ( -0.795 2.765 0.000) 2.877 9.651 ( -1.363 -0.672 0.000) 1.519 9.662 ( -2.429 0.274 0.000) 2.445 9.803 ( 0.404 -3.828 0.000) 3.849 9.835 ( -1.269 -4.775 0.000) 4.940 10.248 ( 3.983 -13.531 0.000) 14.105 10.371 ( 2.595 -7.558 0.000) 7.991 10.381 ( 1.964 -12.250 0.000) 12.407 10.438 ( -5.210 -12.546 0.000) 13.585 12.035 ( 1.239 16.959 0.000) 17.004 12.063 ( -1.515 8.052 0.000) 8.194 12.373 ( 8.805 0.960 0.000) 8.858 12.729 ( -6.082 -1.794 0.000) 6.341 12.820 ( 2.922 7.211 0.000) 7.781 13.186 ( -13.327 1.463 0.000) 13.407 13.401 ( 4.603 -3.046 0.000) 5.519 13.580 ( 1.444 -11.847 0.000) 11.935 13.778 ( 10.494 -2.358 0.000) 10.756 13.877 ( 4.564 -0.875 0.000) 4.647 13.895 ( -0.174 -0.061 0.000) 0.184 14.227 ( -6.123 -11.214 0.000) 12.776 14.763 ( 3.550 3.395 0.000) 4.912 14.855 ( 8.407 -1.001 0.000) 8.466 14.867 ( -7.546 18.085 0.000) 19.596 15.109 ( -0.686 6.413 0.000) 6.450 15.284 ( 2.800 -0.264 0.000) 2.812 15.398 ( -19.379 1.997 0.000) 19.482 15.625 ( -15.293 -1.111 0.000) 15.333 15.769 ( -19.083 -3.940 0.000) 19.486 16.399 ( 12.812 7.419 0.000) 14.805 16.597 ( 5.077 9.032 0.000) 10.361 17.038 ( 15.073 -2.448 0.000) 15.270 17.065 ( 3.062 1.141 0.000) 3.267 17.294 ( -13.122 9.519 0.000) 16.211 17.591 ( -1.692 -18.521 0.000) 18.598 17.727 ( 7.167 -9.860 0.000) 12.189 18.024 ( -9.655 -7.675 0.000) 12.334 18.509 ( 1.557 2.647 0.000) 3.071 18.566 ( -0.663 7.411 0.000) 7.441 18.572 ( 3.290 0.746 0.000) 3.373 18.715 ( -2.930 1.396 0.000) 3.245 ======================= Grid point 13 (10/45) ======================= q-point: (-0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.687 ( -1.520 9.002 0.000) 9.130 1.687 ( 1.520 9.002 0.000) 9.130 1.971 ( -3.124 0.030 0.000) 3.124 1.971 ( 3.124 0.030 0.000) 3.124 2.092 ( -0.022 -2.446 0.000) 2.446 2.092 ( 0.022 -2.446 0.000) 2.446 2.182 ( -0.013 8.832 0.000) 8.832 2.182 ( 0.013 8.832 0.000) 8.832 2.513 ( -0.251 1.866 0.000) 1.883 2.513 ( 0.251 1.866 0.000) 1.883 2.587 ( -1.649 11.380 0.000) 11.499 2.587 ( 1.649 11.380 0.000) 11.499 2.955 ( -1.193 1.858 0.000) 2.208 2.955 ( 1.193 1.858 0.000) 2.208 3.060 ( -2.756 -2.031 0.000) 3.424 3.060 ( 2.756 -2.031 0.000) 3.424 3.217 ( -0.629 -7.743 0.000) 7.769 3.217 ( 0.629 -7.743 0.000) 7.769 3.358 ( -2.267 -1.921 0.000) 2.972 3.358 ( 2.267 -1.921 0.000) 2.972 3.541 ( -0.221 2.989 0.000) 2.997 3.541 ( 0.221 2.989 0.000) 2.997 3.772 ( -0.234 -5.580 0.000) 5.585 3.772 ( 0.234 -5.580 0.000) 5.585 3.825 ( -0.987 -3.098 0.000) 3.251 3.825 ( 0.987 -3.098 0.000) 3.251 3.996 ( -1.259 3.289 0.000) 3.521 3.996 ( 1.259 3.289 0.000) 3.521 4.137 ( -5.119 1.892 0.000) 5.457 4.137 ( 5.119 1.892 0.000) 5.457 4.243 ( -0.008 5.061 0.000) 5.061 4.243 ( 0.008 5.061 0.000) 5.061 4.416 ( -12.405 0.460 0.000) 12.413 4.416 ( 12.405 0.460 0.000) 12.413 4.522 ( -3.066 1.700 0.000) 3.506 4.522 ( 3.066 1.700 0.000) 3.506 4.743 ( -4.170 1.429 0.000) 4.408 4.743 ( 4.170 1.429 0.000) 4.408 4.888 ( -0.702 -2.283 0.000) 2.389 4.888 ( 0.702 -2.283 0.000) 2.389 4.974 ( -0.170 -0.721 0.000) 0.741 4.974 ( 0.170 -0.721 0.000) 0.741 5.066 ( -4.323 -0.897 0.000) 4.415 5.066 ( 4.323 -0.897 0.000) 4.415 5.302 ( -4.879 -2.927 0.000) 5.690 5.302 ( 4.879 -2.927 0.000) 5.690 5.633 ( -2.036 9.708 0.000) 9.919 5.633 ( 2.036 9.708 0.000) 9.919 5.797 ( -0.411 -10.811 0.000) 10.819 5.797 ( 0.411 -10.811 0.000) 10.819 6.162 ( -6.720 0.081 0.000) 6.720 6.162 ( 6.720 0.081 0.000) 6.720 6.294 ( -0.411 -0.950 0.000) 1.036 6.294 ( 0.411 -0.950 0.000) 1.036 6.635 ( -0.740 -4.268 0.000) 4.331 6.635 ( 0.740 -4.268 0.000) 4.331 6.766 ( -0.765 -7.961 0.000) 7.998 6.766 ( 0.765 -7.961 0.000) 7.998 7.506 ( -4.165 -11.688 0.000) 12.408 7.506 ( 4.165 -11.688 0.000) 12.408 7.999 ( -0.150 26.626 0.000) 26.627 7.999 ( 0.150 26.626 0.000) 26.627 8.183 ( -2.278 7.146 0.000) 7.500 8.183 ( 2.278 7.146 0.000) 7.500 8.506 ( -6.647 2.277 0.000) 7.026 8.506 ( 6.647 2.277 0.000) 7.026 9.211 ( -2.133 3.071 0.000) 3.739 9.211 ( 2.133 3.071 0.000) 3.739 9.636 ( -0.010 -1.283 0.000) 1.283 9.636 ( 0.010 -1.283 0.000) 1.283 9.814 ( -0.224 -3.089 0.000) 3.097 9.814 ( 0.224 -3.089 0.000) 3.097 10.332 ( -2.663 -13.024 0.000) 13.293 10.332 ( 2.663 -13.024 0.000) 13.293 10.406 ( -0.010 -9.976 0.000) 9.976 10.406 ( 0.010 -9.976 0.000) 9.976 12.050 ( -0.003 12.259 0.000) 12.259 12.050 ( 0.003 12.259 0.000) 12.259 12.561 ( -3.429 -0.131 0.000) 3.432 12.561 ( 3.429 -0.131 0.000) 3.432 12.942 ( -6.263 5.304 0.000) 8.207 12.942 ( 6.263 5.304 0.000) 8.207 13.523 ( -4.666 -7.665 0.000) 8.973 13.523 ( 4.666 -7.665 0.000) 8.973 13.886 ( -0.423 -1.963 0.000) 2.008 13.886 ( 0.423 -1.963 0.000) 2.008 14.064 ( -8.838 -9.979 0.000) 13.330 14.064 ( 8.838 -9.979 0.000) 13.330 14.784 ( -0.039 12.612 0.000) 12.612 14.784 ( 0.039 12.612 0.000) 12.612 15.056 ( -7.036 0.933 0.000) 7.098 15.056 ( 7.036 0.933 0.000) 7.098 15.293 ( -14.534 2.746 0.000) 14.791 15.293 ( 14.534 2.746 0.000) 14.791 15.436 ( -8.609 -2.514 0.000) 8.968 15.436 ( 8.609 -2.514 0.000) 8.968 16.613 ( -2.297 8.777 0.000) 9.072 16.613 ( 2.297 8.777 0.000) 9.072 17.082 ( -5.208 7.658 0.000) 9.261 17.082 ( 5.208 7.658 0.000) 9.261 17.415 ( -11.627 -10.292 0.000) 15.528 17.415 ( 11.627 -10.292 0.000) 15.528 17.862 ( -6.021 -12.517 0.000) 13.890 17.862 ( 6.021 -12.517 0.000) 13.890 18.542 ( -0.458 5.530 0.000) 5.549 18.542 ( 0.458 5.530 0.000) 5.549 18.645 ( -2.346 1.112 0.000) 2.596 18.645 ( 2.346 1.112 0.000) 2.596 ======================= Grid point 18 (11/45) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.859 ( 0.000 19.795 0.000) 19.795 1.035 ( 0.000 23.163 0.000) 23.163 1.189 ( 0.000 -12.796 0.000) 12.796 1.416 ( 0.000 -14.883 0.000) 14.883 1.764 ( 0.000 17.482 0.000) 17.482 2.108 ( 0.000 -17.407 0.000) 17.407 2.188 ( 0.000 36.897 0.000) 36.897 2.189 ( 0.000 5.576 0.000) 5.576 2.314 ( 0.000 2.601 0.000) 2.601 2.515 ( 0.000 4.175 0.000) 4.175 2.616 ( 0.000 -5.942 0.000) 5.942 2.820 ( 0.000 11.963 0.000) 11.963 2.855 ( 0.000 -20.037 0.000) 20.037 2.858 ( 0.000 2.633 0.000) 2.633 2.904 ( 0.000 -5.648 0.000) 5.648 3.049 ( 0.000 -9.142 0.000) 9.142 3.170 ( 0.000 16.152 0.000) 16.152 3.292 ( 0.000 1.968 0.000) 1.968 3.312 ( 0.000 15.778 0.000) 15.778 3.387 ( 0.000 6.809 0.000) 6.809 3.514 ( 0.000 8.799 0.000) 8.799 3.523 ( 0.000 -6.617 0.000) 6.617 3.701 ( 0.000 -9.843 0.000) 9.843 3.742 ( 0.000 -26.229 0.000) 26.229 3.875 ( 0.000 4.081 0.000) 4.081 3.885 ( 0.000 2.740 0.000) 2.740 4.166 ( 0.000 3.764 0.000) 3.764 4.175 ( 0.000 1.538 0.000) 1.538 4.248 ( 0.000 12.217 0.000) 12.217 4.297 ( 0.000 -0.245 0.000) 0.245 4.363 ( 0.000 -1.950 0.000) 1.950 4.383 ( 0.000 -5.960 0.000) 5.960 4.467 ( 0.000 12.779 0.000) 12.779 4.568 ( 0.000 -2.100 0.000) 2.100 4.629 ( 0.000 3.350 0.000) 3.350 4.664 ( 0.000 6.177 0.000) 6.177 4.745 ( 0.000 -0.691 0.000) 0.691 4.769 ( 0.000 0.515 0.000) 0.515 4.934 ( 0.000 -14.020 0.000) 14.020 4.979 ( 0.000 2.850 0.000) 2.850 5.035 ( 0.000 -1.507 0.000) 1.507 5.049 ( 0.000 -26.719 0.000) 26.719 5.263 ( 0.000 4.704 0.000) 4.704 5.343 ( 0.000 4.061 0.000) 4.061 5.387 ( 0.000 -1.106 0.000) 1.106 5.452 ( 0.000 -17.565 0.000) 17.565 5.546 ( 0.000 2.707 0.000) 2.707 5.615 ( 0.000 -3.807 0.000) 3.807 5.741 ( 0.000 0.336 0.000) 0.336 5.768 ( 0.000 5.232 0.000) 5.232 5.818 ( 0.000 -6.728 0.000) 6.728 5.932 ( 0.000 -9.817 0.000) 9.817 6.338 ( 0.000 1.885 0.000) 1.885 6.365 ( 0.000 0.208 0.000) 0.208 6.445 ( 0.000 4.464 0.000) 4.464 6.524 ( 0.000 -4.002 0.000) 4.002 6.690 ( 0.000 12.795 0.000) 12.795 6.973 ( 0.000 -15.710 0.000) 15.710 7.410 ( 0.000 20.865 0.000) 20.865 7.859 ( 0.000 -21.473 0.000) 21.473 8.091 ( 0.000 7.262 0.000) 7.262 8.190 ( 0.000 -3.052 0.000) 3.052 8.529 ( 0.000 20.037 0.000) 20.037 8.561 ( 0.000 25.547 0.000) 25.547 8.796 ( 0.000 -1.755 0.000) 1.755 8.826 ( 0.000 0.261 0.000) 0.261 9.123 ( 0.000 3.217 0.000) 3.217 9.234 ( 0.000 -7.225 0.000) 7.225 9.624 ( 0.000 -2.722 0.000) 2.722 9.666 ( 0.000 -8.175 0.000) 8.175 9.706 ( 0.000 -7.156 0.000) 7.156 9.717 ( 0.000 -11.322 0.000) 11.322 9.844 ( 0.000 6.057 0.000) 6.057 9.988 ( 0.000 -7.978 0.000) 7.978 10.441 ( 0.000 13.581 0.000) 13.581 10.715 ( 0.000 -13.337 0.000) 13.337 12.014 ( 0.000 9.005 0.000) 9.005 12.159 ( 0.000 -5.503 0.000) 5.503 12.302 ( 0.000 4.917 0.000) 4.917 12.413 ( 0.000 -6.201 0.000) 6.201 12.884 ( 0.000 0.404 0.000) 0.404 12.916 ( 0.000 -3.060 0.000) 3.060 13.576 ( 0.000 9.885 0.000) 9.885 13.703 ( 0.000 10.849 0.000) 10.849 13.752 ( 0.000 -7.698 0.000) 7.698 13.840 ( 0.000 -2.892 0.000) 2.892 14.438 ( 0.000 -0.453 0.000) 0.453 14.457 ( 0.000 -2.467 0.000) 2.467 14.665 ( 0.000 4.470 0.000) 4.470 14.777 ( 0.000 -6.902 0.000) 6.902 15.435 ( 0.000 4.728 0.000) 4.728 15.525 ( 0.000 -4.153 0.000) 4.153 15.624 ( 0.000 8.744 0.000) 8.744 15.774 ( 0.000 -6.431 0.000) 6.431 16.028 ( 0.000 4.695 0.000) 4.695 16.134 ( 0.000 -5.709 0.000) 5.709 16.296 ( 0.000 4.624 0.000) 4.624 16.373 ( 0.000 -3.177 0.000) 3.177 16.617 ( 0.000 14.672 0.000) 14.672 16.937 ( 0.000 -17.205 0.000) 17.205 17.187 ( 0.000 4.676 0.000) 4.676 17.269 ( 0.000 -3.379 0.000) 3.379 18.285 ( 0.000 9.332 0.000) 9.332 18.420 ( 0.000 0.191 0.000) 0.191 18.434 ( 0.000 -1.324 0.000) 1.324 18.440 ( 0.000 -6.394 0.000) 6.394 18.769 ( 0.000 1.009 0.000) 1.009 18.791 ( 0.000 -1.242 0.000) 1.242 ======================= Grid point 19 (12/45) ======================= q-point: ( 0.12 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.033 ( 14.716 14.936 0.000) 20.967 1.293 ( 9.130 -10.050 0.000) 13.578 1.363 ( 24.737 17.635 0.000) 30.379 1.635 ( 18.852 -8.366 0.000) 20.625 1.795 ( 2.961 15.700 0.000) 15.976 2.107 ( -2.875 9.258 0.000) 9.694 2.122 ( 1.472 -17.219 0.000) 17.282 2.207 ( -5.676 -2.954 0.000) 6.399 2.295 ( 4.665 25.357 0.000) 25.783 2.481 ( -2.415 6.230 0.000) 6.681 2.557 ( -12.399 -0.708 0.000) 12.420 2.631 ( 1.099 -7.942 0.000) 8.018 2.798 ( -2.890 6.486 0.000) 7.100 2.997 ( 5.524 -3.892 0.000) 6.758 3.062 ( 1.852 -5.086 0.000) 5.412 3.076 ( 7.781 -8.237 0.000) 11.331 3.153 ( -1.436 16.227 0.000) 16.291 3.240 ( -4.924 3.281 0.000) 5.918 3.312 ( 0.461 12.145 0.000) 12.154 3.336 ( -4.060 3.960 0.000) 5.672 3.463 ( -5.801 -7.598 0.000) 9.560 3.575 ( 3.973 7.818 0.000) 8.770 3.715 ( 2.777 -16.045 0.000) 16.284 3.811 ( -4.449 4.348 0.000) 6.221 3.814 ( 4.740 -15.102 0.000) 15.828 3.835 ( -2.654 0.727 0.000) 2.751 4.088 ( -3.324 8.943 0.000) 9.541 4.173 ( -5.313 15.226 0.000) 16.126 4.294 ( 4.573 -0.925 0.000) 4.665 4.302 ( -1.481 1.400 0.000) 2.038 4.349 ( -2.154 -4.672 0.000) 5.144 4.381 ( 1.869 -10.840 0.000) 11.000 4.416 ( -3.117 13.545 0.000) 13.899 4.599 ( -0.069 -4.611 0.000) 4.611 4.621 ( 0.367 3.622 0.000) 3.641 4.666 ( 0.171 1.408 0.000) 1.418 4.685 ( -3.039 -1.052 0.000) 3.216 4.852 ( 5.243 7.183 0.000) 8.893 4.892 ( -3.442 -12.347 0.000) 12.818 4.973 ( -0.149 3.337 0.000) 3.340 5.062 ( 0.433 -5.983 0.000) 5.999 5.111 ( 0.825 -12.710 0.000) 12.737 5.225 ( -2.667 4.939 0.000) 5.613 5.258 ( -7.000 -0.125 0.000) 7.001 5.322 ( -5.047 -8.402 0.000) 9.801 5.411 ( -3.044 -16.161 0.000) 16.445 5.595 ( 2.765 1.685 0.000) 3.238 5.645 ( 7.095 -2.795 0.000) 7.626 5.732 ( -0.095 4.403 0.000) 4.404 5.774 ( -0.009 7.160 0.000) 7.160 5.879 ( 5.132 -10.364 0.000) 11.565 5.946 ( 0.326 -9.308 0.000) 9.314 6.377 ( 2.689 3.438 0.000) 4.364 6.403 ( -4.178 3.432 0.000) 5.406 6.444 ( 5.276 -3.961 0.000) 6.598 6.482 ( -3.763 -4.727 0.000) 6.042 6.703 ( 1.272 12.766 0.000) 12.829 6.985 ( 1.115 -15.592 0.000) 15.632 7.338 ( -6.315 21.132 0.000) 22.055 7.789 ( -6.362 -22.345 0.000) 23.233 8.093 ( 0.503 7.222 0.000) 7.240 8.195 ( 0.749 -3.281 0.000) 3.366 8.509 ( -1.516 21.127 0.000) 21.181 8.578 ( 1.268 26.789 0.000) 26.819 8.759 ( -3.366 -0.482 0.000) 3.401 8.880 ( 4.538 -1.524 0.000) 4.787 9.095 ( -3.476 1.654 0.000) 3.850 9.212 ( -1.780 -8.301 0.000) 8.489 9.651 ( -1.177 -5.499 0.000) 5.624 9.658 ( 3.070 -0.262 0.000) 3.081 9.753 ( 3.724 -5.938 0.000) 7.009 9.760 ( 3.374 -13.907 0.000) 14.311 9.851 ( 0.614 5.776 0.000) 5.809 10.008 ( 1.980 -8.917 0.000) 9.134 10.336 ( -8.137 10.951 0.000) 13.643 10.587 ( -10.412 -13.191 0.000) 16.806 12.094 ( 6.299 6.992 0.000) 9.411 12.189 ( 1.868 -2.531 0.000) 3.145 12.313 ( 1.409 8.883 0.000) 8.994 12.479 ( 5.307 -8.617 0.000) 10.120 12.902 ( 2.018 3.503 0.000) 4.043 12.998 ( 7.087 -6.255 0.000) 9.453 13.526 ( -4.593 8.840 0.000) 9.962 13.670 ( -1.913 8.986 0.000) 9.187 13.684 ( -6.436 -6.964 0.000) 9.483 13.811 ( -2.192 -4.571 0.000) 5.069 14.473 ( -20.791 4.231 0.000) 21.218 14.487 ( 5.458 2.965 0.000) 6.212 14.504 ( -12.684 -0.213 0.000) 12.686 14.560 ( 7.123 -3.991 0.000) 8.164 15.397 ( -3.510 3.722 0.000) 5.116 15.458 ( -5.885 -2.377 0.000) 6.347 15.580 ( -4.687 13.208 0.000) 14.015 15.814 ( -0.995 -10.529 0.000) 10.576 16.090 ( 6.103 6.091 0.000) 8.623 16.223 ( 8.523 -7.033 0.000) 11.050 16.294 ( -5.824 4.433 0.000) 7.320 16.381 ( -4.975 -3.219 0.000) 5.926 16.571 ( 0.337 12.084 0.000) 12.089 16.889 ( 1.256 -18.473 0.000) 18.515 17.200 ( 1.059 5.949 0.000) 6.042 17.314 ( 3.795 -5.242 0.000) 6.471 18.148 ( -11.902 11.545 0.000) 16.582 18.341 ( -8.901 -8.054 0.000) 12.004 18.439 ( 1.751 0.347 0.000) 1.785 18.454 ( 1.817 -1.073 0.000) 2.110 18.744 ( -2.289 3.530 0.000) 4.207 18.773 ( 0.198 -0.066 0.000) 0.209 ======================= Grid point 20 (13/45) ======================= q-point: ( 0.25 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.395 ( 17.900 8.014 0.000) 19.612 1.535 ( 12.869 -4.595 0.000) 13.665 1.794 ( 11.250 22.920 0.000) 25.532 1.884 ( 5.265 11.713 0.000) 12.842 2.054 ( 11.083 4.521 0.000) 11.969 2.110 ( -1.039 -1.614 0.000) 1.920 2.172 ( 3.075 -16.479 0.000) 16.764 2.181 ( 14.934 -5.491 0.000) 15.912 2.334 ( -6.644 0.152 0.000) 6.646 2.441 ( 8.570 -3.513 0.000) 9.262 2.442 ( -0.874 10.086 0.000) 10.123 2.660 ( 1.685 -10.311 0.000) 10.448 2.773 ( 1.141 10.331 0.000) 10.394 3.023 ( -3.368 -12.343 0.000) 12.795 3.112 ( -3.191 15.683 0.000) 16.004 3.123 ( -3.899 4.610 0.000) 6.038 3.126 ( 2.258 5.011 0.000) 5.497 3.228 ( -5.991 -3.918 0.000) 7.158 3.230 ( 8.245 0.331 0.000) 8.251 3.317 ( -6.312 -5.864 0.000) 8.616 3.367 ( 6.077 10.271 0.000) 11.935 3.625 ( 1.895 0.236 0.000) 1.910 3.728 ( -3.162 7.915 0.000) 8.523 3.813 ( 0.287 -0.285 0.000) 0.404 3.819 ( 4.475 -4.117 0.000) 6.081 3.901 ( 2.271 -3.446 0.000) 4.127 4.042 ( -1.078 8.672 0.000) 8.738 4.077 ( -2.293 8.799 0.000) 9.093 4.221 ( -4.910 -1.880 0.000) 5.258 4.251 ( -5.927 -3.497 0.000) 6.881 4.320 ( -3.452 0.659 0.000) 3.514 4.398 ( 1.808 5.975 0.000) 6.242 4.417 ( -0.239 -12.866 0.000) 12.868 4.560 ( -3.702 -5.344 0.000) 6.501 4.611 ( -1.718 4.562 0.000) 4.874 4.623 ( -3.076 1.093 0.000) 3.264 4.655 ( -2.286 -1.956 0.000) 3.008 4.822 ( -2.452 -2.759 0.000) 3.692 4.942 ( 2.662 10.440 0.000) 10.774 4.946 ( -2.373 0.357 0.000) 2.400 5.011 ( -6.865 1.706 0.000) 7.074 5.035 ( -1.958 -13.530 0.000) 13.671 5.068 ( -7.345 -0.339 0.000) 7.353 5.199 ( 0.505 5.267 0.000) 5.292 5.271 ( -2.802 -17.131 0.000) 17.359 5.366 ( -0.677 -14.064 0.000) 14.080 5.651 ( -2.194 5.135 0.000) 5.584 5.753 ( 1.968 10.278 0.000) 10.465 5.758 ( 0.680 -1.968 0.000) 2.082 5.827 ( 6.607 4.672 0.000) 8.092 5.994 ( 5.029 -13.835 0.000) 14.721 5.996 ( 7.198 -6.536 0.000) 9.723 6.268 ( -7.625 0.562 0.000) 7.645 6.375 ( -6.206 -7.547 0.000) 9.771 6.419 ( 0.874 4.550 0.000) 4.633 6.515 ( 1.100 -5.385 0.000) 5.497 6.743 ( 2.487 12.082 0.000) 12.335 7.019 ( 2.108 -15.162 0.000) 15.307 7.176 ( -8.217 20.682 0.000) 22.255 7.611 ( -9.923 -22.239 0.000) 24.353 8.125 ( 2.685 6.958 0.000) 7.458 8.229 ( 2.439 -3.504 0.000) 4.269 8.477 ( -1.529 20.453 0.000) 20.510 8.604 ( 1.198 28.852 0.000) 28.877 8.656 ( -6.353 2.892 0.000) 6.980 8.967 ( -8.001 3.218 0.000) 8.624 8.988 ( 5.066 -6.470 0.000) 8.217 9.171 ( -1.842 -12.955 0.000) 13.085 9.622 ( -1.371 -0.515 0.000) 1.465 9.730 ( 2.714 4.037 0.000) 4.864 9.811 ( 0.750 0.108 0.000) 0.758 9.824 ( 1.616 -16.177 0.000) 16.258 9.879 ( 2.795 6.263 0.000) 6.858 10.071 ( 3.709 -11.114 0.000) 11.716 10.196 ( -3.320 0.824 0.000) 3.421 10.356 ( -10.139 -12.529 0.000) 16.117 12.202 ( 1.517 3.927 0.000) 4.210 12.237 ( 4.773 0.637 0.000) 4.816 12.356 ( 2.037 14.201 0.000) 14.347 12.594 ( 4.494 -10.675 0.000) 11.583 12.962 ( 3.317 10.074 0.000) 10.606 13.180 ( 8.839 -11.633 0.000) 14.610 13.401 ( -6.420 5.103 0.000) 8.201 13.492 ( -10.822 -3.668 0.000) 11.427 13.668 ( 2.289 5.119 0.000) 5.608 13.781 ( 0.025 -5.338 0.000) 5.338 14.105 ( -12.736 7.786 0.000) 14.928 14.237 ( -11.197 -6.032 0.000) 12.719 14.637 ( 8.139 3.666 0.000) 8.927 14.709 ( 6.494 -3.280 0.000) 7.276 15.297 ( -5.846 2.596 0.000) 6.397 15.324 ( -4.899 0.087 0.000) 4.900 15.416 ( -10.230 16.187 0.000) 19.149 15.683 ( -10.931 -10.494 0.000) 15.152 15.989 ( -18.215 5.049 0.000) 18.902 16.092 ( -19.276 -5.481 0.000) 20.040 16.292 ( 12.700 9.220 0.000) 15.694 16.484 ( 15.546 -9.733 0.000) 18.341 16.689 ( 8.277 15.081 0.000) 17.203 17.049 ( 9.537 -21.439 0.000) 23.465 17.223 ( 0.979 8.748 0.000) 8.803 17.406 ( 4.491 -9.261 0.000) 10.292 17.851 ( -15.068 13.973 0.000) 20.550 18.100 ( -13.131 -10.887 0.000) 17.057 18.489 ( 2.887 1.007 0.000) 3.058 18.507 ( 3.082 -0.653 0.000) 3.151 18.716 ( -0.967 5.079 0.000) 5.170 18.768 ( -0.920 -0.709 0.000) 1.162 ======================= Grid point 21 (14/45) ======================= q-point: ( 0.38 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.728 ( 12.386 5.210 0.000) 13.437 1.805 ( 12.094 -0.826 0.000) 12.122 1.898 ( 1.542 17.233 0.000) 17.302 1.999 ( 4.972 7.597 0.000) 9.079 2.076 ( -0.212 -0.047 0.000) 0.217 2.130 ( -2.121 4.165 0.000) 4.674 2.235 ( 2.362 -13.623 0.000) 13.826 2.253 ( -0.627 -4.554 0.000) 4.597 2.450 ( 1.790 12.966 0.000) 13.089 2.519 ( 8.030 4.996 0.000) 9.457 2.638 ( 5.617 -6.514 0.000) 8.601 2.686 ( 0.056 -8.301 0.000) 8.301 2.877 ( 7.333 -1.006 0.000) 7.402 2.958 ( 2.379 -2.108 0.000) 3.179 3.033 ( -2.152 3.284 0.000) 3.927 3.102 ( -4.484 -3.443 0.000) 5.653 3.138 ( 3.364 6.515 0.000) 7.332 3.148 ( -0.581 3.341 0.000) 3.391 3.243 ( -0.177 -3.678 0.000) 3.682 3.305 ( 2.387 -9.768 0.000) 10.055 3.631 ( 10.180 14.021 0.000) 17.327 3.683 ( -1.273 11.943 0.000) 12.010 3.703 ( 3.816 5.444 0.000) 6.648 3.791 ( 1.188 5.958 0.000) 6.075 3.808 ( -2.340 0.618 0.000) 2.420 3.869 ( -6.302 -6.328 0.000) 8.931 3.991 ( -6.790 3.940 0.000) 7.850 4.094 ( -5.017 -0.797 0.000) 5.080 4.100 ( 1.964 -0.115 0.000) 1.967 4.196 ( 1.193 -4.720 0.000) 4.869 4.199 ( -5.133 0.218 0.000) 5.137 4.344 ( -6.904 -13.288 0.000) 14.975 4.438 ( -3.087 -0.241 0.000) 3.097 4.491 ( 2.901 -4.184 0.000) 5.091 4.554 ( -3.824 0.901 0.000) 3.929 4.566 ( -3.466 -1.132 0.000) 3.646 4.611 ( 4.836 15.226 0.000) 15.976 4.809 ( 1.124 -0.082 0.000) 1.127 4.905 ( -3.383 4.403 0.000) 5.553 4.912 ( -0.111 -2.746 0.000) 2.748 4.971 ( 0.605 5.941 0.000) 5.972 4.999 ( -1.252 -1.757 0.000) 2.157 5.012 ( -0.283 -12.926 0.000) 12.929 5.145 ( -9.102 -9.191 0.000) 12.935 5.230 ( 2.151 4.444 0.000) 4.937 5.390 ( 3.219 -13.803 0.000) 14.173 5.503 ( -10.216 6.041 0.000) 11.868 5.675 ( -7.018 -10.072 0.000) 12.276 5.805 ( 2.836 13.214 0.000) 13.515 5.959 ( -1.370 12.608 0.000) 12.682 6.077 ( 2.837 -13.517 0.000) 13.811 6.086 ( 4.949 9.243 0.000) 10.485 6.237 ( -4.503 -13.177 0.000) 13.925 6.281 ( 7.882 -12.136 0.000) 14.471 6.397 ( -3.375 4.999 0.000) 6.032 6.504 ( -1.661 -5.461 0.000) 5.708 6.807 ( 3.535 11.469 0.000) 12.002 7.016 ( -6.734 17.884 0.000) 19.110 7.084 ( 4.352 -15.266 0.000) 15.874 7.396 ( -9.882 -19.817 0.000) 22.144 8.206 ( 4.852 6.537 0.000) 8.141 8.295 ( 3.797 -1.892 0.000) 4.242 8.433 ( -3.166 13.546 0.000) 13.911 8.505 ( -7.185 6.301 0.000) 9.557 8.632 ( 1.642 28.381 0.000) 28.429 8.798 ( -7.124 10.729 0.000) 12.879 9.077 ( 3.181 -12.584 0.000) 12.980 9.142 ( -0.950 -16.595 0.000) 16.622 9.606 ( 0.203 4.497 0.000) 4.501 9.713 ( -3.701 8.407 0.000) 9.186 9.824 ( 0.986 1.739 0.000) 1.999 9.834 ( 0.014 -8.020 0.000) 8.020 9.963 ( 4.584 -1.331 0.000) 4.773 10.147 ( 3.115 -12.068 0.000) 12.464 10.172 ( -4.244 -9.958 0.000) 10.825 10.197 ( -1.355 -9.168 0.000) 9.268 12.233 ( 2.414 8.143 0.000) 8.493 12.352 ( 6.095 -3.612 0.000) 7.085 12.369 ( -1.272 15.637 0.000) 15.688 12.620 ( -2.782 -9.585 0.000) 9.980 13.031 ( 3.218 13.702 0.000) 14.075 13.249 ( -8.419 4.463 0.000) 9.529 13.316 ( 3.391 -14.591 0.000) 14.980 13.333 ( -2.061 -3.868 0.000) 4.383 13.762 ( 5.690 1.138 0.000) 5.803 13.819 ( 3.172 -4.033 0.000) 5.131 13.926 ( -5.001 3.776 0.000) 6.266 14.044 ( -7.388 -7.868 0.000) 10.793 14.813 ( 8.006 2.182 0.000) 8.298 14.847 ( 7.639 -0.901 0.000) 7.692 15.184 ( -10.897 13.664 0.000) 17.477 15.223 ( 0.693 4.623 0.000) 4.674 15.277 ( 0.937 -1.007 0.000) 1.375 15.382 ( -16.192 -5.706 0.000) 17.168 15.623 ( -15.742 2.361 0.000) 15.918 15.693 ( -17.130 -3.837 0.000) 17.555 16.595 ( 14.835 12.039 0.000) 19.106 16.841 ( 5.023 15.679 0.000) 16.464 16.841 ( 17.105 -12.397 0.000) 21.125 17.196 ( 3.275 -19.982 0.000) 20.248 17.239 ( 0.827 11.690 0.000) 11.719 17.491 ( 3.536 -13.346 0.000) 13.806 17.539 ( -13.927 13.982 0.000) 19.735 17.812 ( -13.484 -13.160 0.000) 18.842 18.557 ( 3.495 1.978 0.000) 4.016 18.579 ( 3.659 -0.252 0.000) 3.668 18.686 ( -2.016 4.219 0.000) 4.676 18.729 ( -2.752 -0.417 0.000) 2.783 ======================= Grid point 22 (15/45) ======================= q-point: (-0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.890 ( -1.285 9.734 0.000) 9.819 1.890 ( 1.285 9.734 0.000) 9.819 2.014 ( -4.695 -1.331 0.000) 4.880 2.014 ( 4.695 -1.331 0.000) 4.880 2.075 ( -0.469 5.442 0.000) 5.462 2.075 ( 0.469 5.442 0.000) 5.462 2.257 ( -0.004 -6.516 0.000) 6.516 2.257 ( 0.004 -6.516 0.000) 6.516 2.532 ( -3.611 6.449 0.000) 7.391 2.532 ( 3.611 6.449 0.000) 7.391 2.657 ( -0.242 -2.221 0.000) 2.234 2.657 ( 0.242 -2.221 0.000) 2.234 2.997 ( -4.332 -2.521 0.000) 5.012 2.997 ( 4.332 -2.521 0.000) 5.012 3.043 ( -0.097 -6.089 0.000) 6.089 3.043 ( 0.097 -6.089 0.000) 6.089 3.181 ( -1.111 10.144 0.000) 10.204 3.181 ( 1.111 10.144 0.000) 10.204 3.318 ( -3.653 -4.050 0.000) 5.454 3.318 ( 3.653 -4.050 0.000) 5.454 3.647 ( -0.277 8.512 0.000) 8.517 3.647 ( 0.277 8.512 0.000) 8.517 3.738 ( -0.000 -0.375 0.000) 0.375 3.738 ( 0.000 -0.375 0.000) 0.375 3.796 ( -5.346 5.318 0.000) 7.540 3.796 ( 5.346 5.318 0.000) 7.540 4.028 ( -3.164 -4.462 0.000) 5.470 4.028 ( 3.164 -4.462 0.000) 5.470 4.145 ( -0.677 -0.554 0.000) 0.875 4.145 ( 0.677 -0.554 0.000) 0.875 4.189 ( -1.145 -7.097 0.000) 7.189 4.189 ( 1.145 -7.097 0.000) 7.189 4.474 ( -2.590 3.693 0.000) 4.511 4.474 ( 2.590 3.693 0.000) 4.511 4.520 ( -0.089 -1.369 0.000) 1.372 4.520 ( 0.089 -1.369 0.000) 1.372 4.815 ( -6.672 6.890 0.000) 9.591 4.815 ( 6.672 6.890 0.000) 9.591 4.888 ( -4.379 1.849 0.000) 4.753 4.888 ( 4.379 1.849 0.000) 4.753 4.953 ( -0.853 -3.173 0.000) 3.286 4.953 ( 0.853 -3.173 0.000) 3.286 5.004 ( -0.111 -5.042 0.000) 5.044 5.004 ( 0.111 -5.042 0.000) 5.044 5.307 ( -5.670 5.253 0.000) 7.729 5.307 ( 5.670 5.253 0.000) 7.729 5.509 ( -6.361 -14.549 0.000) 15.879 5.509 ( 6.361 -14.549 0.000) 15.879 5.873 ( -3.749 13.711 0.000) 14.214 5.873 ( 3.749 13.711 0.000) 14.214 6.129 ( -0.608 -10.243 0.000) 10.261 6.129 ( 0.608 -10.243 0.000) 10.261 6.277 ( -6.213 5.504 0.000) 8.300 6.277 ( 6.213 5.504 0.000) 8.300 6.438 ( -2.411 -9.940 0.000) 10.228 6.438 ( 2.411 -9.940 0.000) 10.228 6.894 ( -1.910 13.988 0.000) 14.118 6.894 ( 1.910 13.988 0.000) 14.118 7.209 ( -3.021 -16.909 0.000) 17.177 7.209 ( 3.021 -16.909 0.000) 17.177 8.325 ( -2.783 6.501 0.000) 7.071 8.325 ( 2.783 6.501 0.000) 7.071 8.385 ( -3.236 3.883 0.000) 5.055 8.385 ( 3.236 3.883 0.000) 5.055 8.684 ( -2.484 22.120 0.000) 22.259 8.684 ( 2.484 22.120 0.000) 22.259 9.122 ( -0.321 -16.557 0.000) 16.560 9.122 ( 0.321 -16.557 0.000) 16.560 9.638 ( -2.104 7.981 0.000) 8.254 9.638 ( 2.104 7.981 0.000) 8.254 9.834 ( -0.007 -2.645 0.000) 2.645 9.834 ( 0.007 -2.645 0.000) 2.645 10.063 ( -3.649 -5.940 0.000) 6.972 10.063 ( 3.649 -5.940 0.000) 6.972 10.193 ( -0.163 -11.487 0.000) 11.488 10.193 ( 0.163 -11.487 0.000) 11.488 12.306 ( -0.590 12.420 0.000) 12.434 12.306 ( 0.590 12.420 0.000) 12.434 12.498 ( -1.743 -6.697 0.000) 6.920 12.498 ( 1.743 -6.697 0.000) 6.920 13.110 ( -2.161 11.136 0.000) 11.344 13.110 ( 2.161 11.136 0.000) 11.344 13.335 ( -0.202 -11.071 0.000) 11.073 13.335 ( 0.202 -11.071 0.000) 11.073 13.854 ( -1.664 0.051 0.000) 1.664 13.854 ( 1.664 0.051 0.000) 1.664 13.911 ( -4.918 -5.601 0.000) 7.454 13.911 ( 4.918 -5.601 0.000) 7.454 14.978 ( -1.959 7.007 0.000) 7.276 14.978 ( 1.959 7.007 0.000) 7.276 15.064 ( -4.670 -1.527 0.000) 4.913 15.064 ( 4.670 -1.527 0.000) 4.913 15.345 ( -6.132 2.788 0.000) 6.736 15.345 ( 6.132 2.788 0.000) 6.736 15.394 ( -6.148 -1.950 0.000) 6.450 15.394 ( 6.148 -1.950 0.000) 6.450 16.844 ( -2.316 14.241 0.000) 14.428 16.844 ( 2.316 14.241 0.000) 14.428 17.138 ( -4.744 -14.201 0.000) 14.973 17.138 ( 4.744 -14.201 0.000) 14.973 17.306 ( -7.106 12.001 0.000) 13.947 17.306 ( 7.106 12.001 0.000) 13.947 17.584 ( -6.668 -14.997 0.000) 16.413 17.584 ( 6.668 -14.997 0.000) 16.413 18.630 ( -1.443 3.020 0.000) 3.347 18.630 ( 1.443 3.020 0.000) 3.347 18.659 ( -1.959 -0.082 0.000) 1.961 18.659 ( 1.959 -0.082 0.000) 1.961 ======================= Grid point 45 (16/45) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.482 ( 0.000 0.000 21.447) 21.447 0.606 ( 0.000 0.000 28.210) 28.210 1.062 ( 0.000 0.000 6.064) 6.064 1.077 ( 0.000 0.000 49.801) 49.801 1.359 ( 0.000 0.000 10.818) 10.818 1.718 ( 0.000 0.000 11.520) 11.520 1.979 ( 0.000 0.000 -6.408) 6.408 2.140 ( 0.000 0.000 -8.428) 8.428 2.306 ( 0.000 0.000 -9.236) 9.236 2.483 ( 0.000 0.000 -7.002) 7.002 2.517 ( 0.000 0.000 -2.709) 2.709 2.640 ( 0.000 0.000 -0.761) 0.761 2.678 ( 0.000 0.000 -8.526) 8.526 2.940 ( 0.000 0.000 12.136) 12.136 2.967 ( 0.000 0.000 -2.782) 2.782 3.098 ( 0.000 0.000 4.915) 4.915 3.101 ( 0.000 0.000 3.410) 3.410 3.155 ( 0.000 0.000 1.366) 1.366 3.261 ( 0.000 0.000 -2.788) 2.788 3.429 ( 0.000 0.000 -17.044) 17.044 3.442 ( 0.000 0.000 5.636) 5.636 3.477 ( 0.000 0.000 5.396) 5.396 3.586 ( 0.000 0.000 -4.028) 4.028 3.655 ( 0.000 0.000 3.414) 3.414 3.710 ( 0.000 0.000 -2.242) 2.242 3.911 ( 0.000 0.000 -28.526) 28.526 3.924 ( 0.000 0.000 -1.280) 1.280 4.077 ( 0.000 0.000 -1.522) 1.522 4.218 ( 0.000 0.000 -19.282) 19.282 4.227 ( 0.000 0.000 3.717) 3.717 4.283 ( 0.000 0.000 2.915) 2.915 4.571 ( 0.000 0.000 -4.439) 4.439 4.605 ( 0.000 0.000 5.826) 5.826 4.643 ( 0.000 0.000 1.553) 1.553 4.710 ( 0.000 0.000 -4.178) 4.178 4.746 ( 0.000 0.000 15.645) 15.645 4.868 ( 0.000 0.000 -3.507) 3.507 4.872 ( 0.000 0.000 6.476) 6.476 4.937 ( 0.000 0.000 -4.600) 4.600 5.044 ( 0.000 0.000 -6.575) 6.575 5.059 ( 0.000 0.000 9.724) 9.724 5.163 ( 0.000 0.000 0.314) 0.314 5.300 ( 0.000 0.000 5.647) 5.647 5.489 ( 0.000 0.000 -1.982) 1.982 5.553 ( 0.000 0.000 0.397) 0.397 5.578 ( 0.000 0.000 7.335) 7.335 5.808 ( 0.000 0.000 -2.278) 2.278 5.894 ( 0.000 0.000 3.191) 3.191 6.086 ( 0.000 0.000 -1.076) 1.076 6.091 ( 0.000 0.000 -5.519) 5.519 6.172 ( 0.000 0.000 2.158) 2.158 6.221 ( 0.000 0.000 0.020) 0.020 6.253 ( 0.000 0.000 -1.001) 1.001 6.283 ( 0.000 0.000 0.705) 0.705 6.424 ( 0.000 0.000 1.931) 1.931 6.834 ( 0.000 0.000 -10.368) 10.368 6.965 ( 0.000 0.000 0.317) 0.317 6.999 ( 0.000 0.000 -0.343) 0.343 7.288 ( 0.000 0.000 2.394) 2.394 7.340 ( 0.000 0.000 -0.086) 0.086 7.810 ( 0.000 0.000 9.489) 9.489 7.848 ( 0.000 0.000 13.978) 13.978 8.239 ( 0.000 0.000 0.076) 0.076 8.565 ( 0.000 0.000 -4.899) 4.899 8.694 ( 0.000 0.000 2.647) 2.647 8.953 ( 0.000 0.000 0.179) 0.179 9.006 ( 0.000 0.000 0.772) 0.772 9.098 ( 0.000 0.000 -5.360) 5.360 9.765 ( 0.000 0.000 -2.463) 2.463 9.803 ( 0.000 0.000 8.101) 8.101 9.894 ( 0.000 0.000 -2.367) 2.367 10.047 ( 0.000 0.000 0.512) 0.512 10.058 ( 0.000 0.000 -0.969) 0.969 10.194 ( 0.000 0.000 0.901) 0.901 11.003 ( 0.000 0.000 -2.356) 2.356 11.073 ( 0.000 0.000 -3.310) 3.310 11.583 ( 0.000 0.000 1.910) 1.910 11.722 ( 0.000 0.000 -1.358) 1.358 12.619 ( 0.000 0.000 2.288) 2.288 12.840 ( 0.000 0.000 -2.072) 2.072 12.921 ( 0.000 0.000 2.109) 2.109 12.963 ( 0.000 0.000 3.332) 3.332 13.151 ( 0.000 0.000 -2.375) 2.375 13.229 ( 0.000 0.000 1.701) 1.701 13.270 ( 0.000 0.000 -2.593) 2.593 13.759 ( 0.000 0.000 -11.187) 11.187 14.346 ( 0.000 0.000 1.601) 1.601 14.462 ( 0.000 0.000 -0.909) 0.909 14.561 ( 0.000 0.000 1.928) 1.928 14.728 ( 0.000 0.000 11.063) 11.063 14.916 ( 0.000 0.000 -8.292) 8.292 15.287 ( 0.000 0.000 -3.372) 3.372 15.443 ( 0.000 0.000 8.881) 8.881 15.950 ( 0.000 0.000 1.472) 1.472 16.073 ( 0.000 0.000 -10.442) 10.442 16.097 ( 0.000 0.000 -1.623) 1.623 16.444 ( 0.000 0.000 5.215) 5.215 16.452 ( 0.000 0.000 1.554) 1.554 17.109 ( 0.000 0.000 3.677) 3.677 17.234 ( 0.000 0.000 3.571) 3.571 17.314 ( 0.000 0.000 -1.373) 1.373 17.366 ( 0.000 0.000 3.987) 3.987 17.434 ( 0.000 0.000 -0.723) 0.723 17.881 ( 0.000 0.000 -6.312) 6.312 18.438 ( 0.000 0.000 0.092) 0.092 18.473 ( 0.000 0.000 -0.676) 0.676 18.581 ( 0.000 0.000 1.376) 1.376 18.726 ( 0.000 0.000 -1.981) 1.981 ======================= Grid point 46 (17/45) ======================= q-point: ( 0.12 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.727 ( 18.312 0.000 13.778) 22.916 0.849 ( 20.476 0.000 19.294) 28.134 1.179 ( 11.237 0.000 5.125) 12.351 1.476 ( 8.721 0.000 5.553) 10.338 1.611 ( 39.991 0.000 32.588) 51.587 1.821 ( 10.058 0.000 14.491) 17.639 1.958 ( -1.644 0.000 -5.984) 6.206 2.140 ( 0.564 0.000 -3.749) 3.791 2.297 ( -0.312 0.000 -10.843) 10.847 2.440 ( -3.729 0.000 -6.455) 7.455 2.468 ( -3.967 0.000 -3.803) 5.495 2.562 ( -4.223 0.000 -3.127) 5.255 2.696 ( -0.785 0.000 -4.296) 4.368 2.912 ( -1.697 0.000 11.107) 11.236 2.997 ( -2.155 0.000 1.517) 2.636 3.017 ( 3.771 0.000 -3.628) 5.233 3.072 ( -3.874 0.000 7.424) 8.374 3.219 ( -3.431 0.000 -3.085) 4.614 3.341 ( 7.234 0.000 -2.265) 7.581 3.389 ( 2.072 0.000 -6.200) 6.537 3.497 ( 0.130 0.000 7.621) 7.623 3.545 ( 5.154 0.000 -4.482) 6.830 3.573 ( -1.218 0.000 -6.245) 6.363 3.616 ( -2.991 0.000 3.076) 4.290 3.749 ( 2.040 0.000 -2.958) 3.593 3.867 ( 0.964 0.000 -8.248) 8.304 4.064 ( 0.566 0.000 -3.962) 4.002 4.072 ( 6.536 0.000 -14.289) 15.713 4.136 ( -4.424 0.000 -4.001) 5.965 4.215 ( -5.533 0.000 -3.189) 6.386 4.241 ( 0.183 0.000 -11.279) 11.281 4.403 ( -10.966 0.000 4.546) 11.871 4.587 ( -7.970 0.000 -0.338) 7.977 4.607 ( -4.773 0.000 -6.283) 7.891 4.682 ( -1.039 0.000 4.725) 4.838 4.712 ( -4.306 0.000 -3.714) 5.687 4.812 ( 1.927 0.000 4.563) 4.953 4.876 ( 2.088 0.000 2.591) 3.328 4.931 ( -1.522 0.000 10.705) 10.813 5.009 ( -3.737 0.000 0.292) 3.749 5.031 ( -1.360 0.000 5.719) 5.878 5.140 ( -1.443 0.000 -0.394) 1.496 5.282 ( -1.040 0.000 3.927) 4.062 5.402 ( -11.970 0.000 0.332) 11.975 5.477 ( 0.365 0.000 0.933) 1.002 5.653 ( 1.641 0.000 1.339) 2.118 5.720 ( -3.427 0.000 6.642) 7.474 5.758 ( -2.053 0.000 -0.992) 2.280 6.002 ( -6.066 0.000 1.318) 6.207 6.140 ( -0.199 0.000 -2.285) 2.293 6.189 ( -2.355 0.000 0.519) 2.412 6.261 ( 4.694 0.000 2.277) 5.217 6.329 ( 4.678 0.000 -1.437) 4.893 6.418 ( 3.473 0.000 -2.138) 4.079 6.427 ( 0.891 0.000 1.850) 2.053 6.782 ( -4.721 0.000 -8.318) 9.565 6.949 ( -2.540 0.000 2.031) 3.252 6.967 ( 0.054 0.000 -0.010) 0.055 7.327 ( 1.815 0.000 1.766) 2.532 7.372 ( 2.885 0.000 -0.065) 2.886 7.756 ( -4.257 0.000 8.473) 9.483 7.878 ( 2.124 0.000 9.929) 10.154 8.226 ( -0.514 0.000 -1.355) 1.449 8.547 ( -4.545 0.000 -4.590) 6.459 8.709 ( 3.926 0.000 1.900) 4.362 8.798 ( -13.548 0.000 2.967) 13.869 9.001 ( -1.034 0.000 1.812) 2.087 9.120 ( 3.215 0.000 -3.379) 4.664 9.740 ( -2.141 0.000 -1.886) 2.854 9.743 ( -2.553 0.000 4.399) 5.086 9.896 ( -0.282 0.000 -0.894) 0.938 10.016 ( -2.443 0.000 -0.161) 2.448 10.123 ( 4.243 0.000 -4.087) 5.892 10.215 ( 1.917 0.000 0.535) 1.991 10.829 ( -11.537 0.000 7.984) 14.030 10.881 ( -9.590 0.000 -1.951) 9.786 11.629 ( 4.084 0.000 2.172) 4.626 11.837 ( 9.638 0.000 -2.431) 9.940 12.324 ( -10.242 0.000 9.624) 14.054 12.815 ( -3.379 0.000 -2.268) 4.070 12.902 ( -1.169 0.000 1.672) 2.040 13.202 ( 6.948 0.000 -5.099) 8.618 13.251 ( 1.365 0.000 -1.235) 1.841 13.385 ( 10.742 0.000 0.325) 10.747 13.398 ( 15.731 0.000 -7.822) 17.569 13.641 ( -8.543 0.000 -8.401) 11.981 14.219 ( -6.620 0.000 14.164) 15.634 14.460 ( 1.380 0.000 -0.108) 1.385 14.511 ( -7.186 0.000 1.927) 7.439 14.636 ( 4.683 0.000 -1.153) 4.822 15.180 ( 4.122 0.000 -10.044) 10.857 15.185 ( -8.969 0.000 -2.020) 9.194 15.472 ( -2.111 0.000 5.108) 5.527 15.975 ( 2.726 0.000 0.618) 2.795 16.027 ( -6.852 0.000 -8.859) 11.200 16.078 ( -2.597 0.000 -0.465) 2.638 16.337 ( -3.956 0.000 8.746) 9.599 16.485 ( 5.839 0.000 5.505) 8.025 16.839 ( -23.454 0.000 -0.405) 23.457 17.134 ( -3.241 0.000 6.363) 7.141 17.139 ( 6.044 0.000 -14.205) 15.438 17.631 ( 0.778 0.000 -2.213) 2.346 17.805 ( 15.434 0.000 0.618) 15.447 17.945 ( 7.156 0.000 -6.262) 9.509 18.460 ( 1.813 0.000 0.533) 1.890 18.478 ( 0.341 0.000 -0.329) 0.474 18.562 ( -1.676 0.000 1.600) 2.317 18.730 ( 0.170 0.000 -2.012) 2.019 ======================= Grid point 47 (18/45) ======================= q-point: ( 0.25 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.126 ( 18.177 0.000 8.899) 20.238 1.327 ( 22.103 0.000 11.480) 24.906 1.467 ( 15.219 0.000 5.238) 16.095 1.655 ( 8.258 0.000 0.309) 8.264 1.931 ( -0.184 0.000 -4.548) 4.552 2.060 ( 7.966 0.000 16.393) 18.226 2.220 ( 8.133 0.000 0.017) 8.133 2.309 ( -0.337 0.000 -5.857) 5.867 2.349 ( -3.946 0.000 -5.858) 7.063 2.396 ( 0.937 0.000 -7.054) 7.116 2.456 ( -1.168 0.000 1.956) 2.278 2.542 ( 39.102 0.000 15.264) 41.976 2.645 ( -3.516 0.000 -2.571) 4.356 2.920 ( 3.478 0.000 6.388) 7.274 2.962 ( -3.982 0.000 4.603) 6.087 3.005 ( 1.797 0.000 -1.156) 2.136 3.061 ( -3.920 0.000 -9.155) 9.959 3.145 ( 0.521 0.000 3.469) 3.508 3.406 ( 2.623 0.000 -2.637) 3.719 3.433 ( -6.729 0.000 4.562) 8.130 3.541 ( -1.235 0.000 -1.550) 1.982 3.547 ( 8.711 0.000 3.082) 9.240 3.576 ( -0.179 0.000 -0.635) 0.660 3.630 ( 2.520 0.000 -6.282) 6.768 3.712 ( -6.040 0.000 -1.172) 6.153 3.889 ( -0.525 0.000 -2.412) 2.468 4.025 ( -3.045 0.000 -2.116) 3.708 4.084 ( -6.289 0.000 -8.263) 10.384 4.141 ( -1.586 0.000 1.231) 2.007 4.150 ( 6.391 0.000 -8.155) 10.361 4.169 ( -7.132 0.000 -3.053) 7.758 4.314 ( -10.991 0.000 -6.816) 12.933 4.377 ( 8.885 0.000 -13.510) 16.170 4.562 ( -10.504 0.000 -4.765) 11.534 4.617 ( -0.275 0.000 -3.339) 3.350 4.626 ( -2.824 0.000 -3.254) 4.308 4.787 ( -8.680 0.000 1.790) 8.863 4.816 ( -0.156 0.000 1.439) 1.447 4.935 ( 1.827 0.000 6.264) 6.525 5.019 ( 0.019 0.000 3.033) 3.033 5.020 ( -8.589 0.000 4.969) 9.923 5.026 ( 0.201 0.000 9.610) 9.612 5.204 ( -2.995 0.000 -0.282) 3.008 5.270 ( -0.599 0.000 3.933) 3.979 5.485 ( -0.594 0.000 -4.910) 4.945 5.592 ( -11.126 0.000 -0.678) 11.146 5.660 ( -1.673 0.000 1.430) 2.201 5.695 ( -1.147 0.000 6.965) 7.059 5.966 ( 0.152 0.000 2.378) 2.383 6.054 ( -9.409 0.000 3.057) 9.893 6.095 ( -4.410 0.000 -1.507) 4.660 6.316 ( -5.716 0.000 -3.339) 6.620 6.333 ( 2.207 0.000 3.478) 4.119 6.460 ( 0.736 0.000 -0.131) 0.748 6.495 ( 5.094 0.000 1.392) 5.281 6.674 ( -3.237 0.000 -2.742) 4.243 6.924 ( -0.040 0.000 -0.920) 0.921 6.967 ( 0.000 0.000 -1.368) 1.368 7.373 ( 3.041 0.000 2.614) 4.010 7.450 ( 4.056 0.000 -0.227) 4.062 7.671 ( -3.022 0.000 6.707) 7.356 7.920 ( 1.288 0.000 3.447) 3.680 8.223 ( 0.059 0.000 -2.363) 2.363 8.397 ( -8.166 0.000 -1.964) 8.398 8.496 ( -13.143 0.000 7.033) 14.907 8.789 ( -0.233 0.000 -2.603) 2.613 8.981 ( 1.654 0.000 4.767) 5.046 9.181 ( 2.183 0.000 -1.866) 2.872 9.690 ( -2.121 0.000 -0.489) 2.177 9.703 ( -1.583 0.000 2.939) 3.338 9.886 ( -0.553 0.000 0.066) 0.557 9.962 ( -2.413 0.000 -0.473) 2.459 10.230 ( 5.705 0.000 -6.954) 8.995 10.270 ( 3.172 0.000 -0.764) 3.263 10.671 ( -4.886 0.000 4.765) 6.825 10.682 ( -8.017 0.000 -1.082) 8.090 11.739 ( 5.865 0.000 2.445) 6.355 12.064 ( 9.731 0.000 -2.768) 10.117 12.155 ( -5.634 0.000 4.681) 7.325 12.716 ( -4.849 0.000 -4.393) 6.543 12.849 ( -4.338 0.000 -0.314) 4.350 13.289 ( -5.733 0.000 -12.009) 13.308 13.326 ( 6.141 0.000 2.222) 6.531 13.548 ( 7.100 0.000 -0.194) 7.103 13.635 ( 11.259 0.000 -0.207) 11.261 13.641 ( 7.989 0.000 -4.451) 9.145 14.086 ( -5.975 0.000 12.970) 14.280 14.431 ( -0.221 0.000 0.913) 0.939 14.540 ( 4.802 0.000 -2.387) 5.363 14.674 ( -1.378 0.000 -6.464) 6.609 14.974 ( -8.828 0.000 3.559) 9.518 15.192 ( -0.823 0.000 -6.025) 6.081 15.293 ( -11.797 0.000 6.254) 13.352 15.752 ( -17.620 0.000 -4.417) 18.165 15.947 ( -9.855 0.000 2.418) 10.147 16.065 ( 3.208 0.000 -2.333) 3.967 16.326 ( -18.336 0.000 2.221) 18.470 16.372 ( 5.369 0.000 0.851) 5.436 16.762 ( 15.949 0.000 5.260) 16.794 17.079 ( -2.281 0.000 3.529) 4.201 17.286 ( 2.323 0.000 -11.404) 11.638 17.550 ( -1.486 0.000 -6.193) 6.369 18.029 ( 0.008 0.000 2.586) 2.586 18.038 ( 6.571 0.000 0.527) 6.592 18.481 ( -0.078 0.000 -0.078) 0.110 18.488 ( -0.408 0.000 -0.431) 0.593 18.534 ( 0.572 0.000 2.516) 2.580 18.722 ( -1.113 0.000 -1.815) 2.129 ======================= Grid point 48 (19/45) ======================= q-point: ( 0.38 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.463 ( 13.160 0.000 7.311) 15.054 1.644 ( 7.067 0.000 6.449) 9.567 1.830 ( 15.997 0.000 5.813) 17.021 1.841 ( 9.270 0.000 -0.484) 9.282 1.983 ( 6.727 0.000 -0.138) 6.729 2.170 ( 3.618 0.000 8.098) 8.869 2.218 ( -5.531 0.000 -3.598) 6.598 2.268 ( -4.593 0.000 -3.021) 5.497 2.327 ( 2.077 0.000 3.552) 4.115 2.342 ( -4.726 0.000 1.782) 5.051 2.565 ( -2.770 0.000 0.009) 2.770 2.583 ( 8.175 0.000 3.148) 8.761 2.903 ( 0.740 0.000 -0.158) 0.756 2.910 ( -5.065 0.000 -8.145) 9.591 3.033 ( 2.315 0.000 -3.025) 3.809 3.052 ( 5.497 0.000 -1.806) 5.786 3.216 ( 3.044 0.000 1.201) 3.273 3.279 ( -3.713 0.000 3.119) 4.849 3.310 ( 10.453 0.000 -1.112) 10.512 3.460 ( 1.959 0.000 1.968) 2.777 3.483 ( -3.183 0.000 -3.434) 4.683 3.562 ( -3.084 0.000 0.430) 3.114 3.633 ( 5.166 0.000 -1.453) 5.367 3.675 ( 7.049 0.000 0.008) 7.049 3.766 ( 15.428 0.000 2.632) 15.651 3.892 ( 1.670 0.000 -1.233) 2.076 3.957 ( -5.982 0.000 -8.711) 10.567 3.983 ( 0.147 0.000 2.132) 2.137 4.041 ( -4.957 0.000 -0.925) 5.042 4.117 ( -5.834 0.000 -5.645) 8.118 4.118 ( -1.283 0.000 -1.553) 2.015 4.241 ( -2.967 0.000 -7.515) 8.080 4.339 ( -8.239 0.000 -2.518) 8.615 4.501 ( 1.827 0.000 -0.691) 1.953 4.575 ( -7.445 0.000 4.103) 8.501 4.619 ( 0.787 0.000 -1.831) 1.993 4.653 ( 3.776 0.000 -8.274) 9.095 4.782 ( -3.708 0.000 1.261) 3.916 4.897 ( -0.263 0.000 -0.430) 0.504 4.952 ( -0.077 0.000 -0.084) 0.114 5.021 ( 0.104 0.000 3.757) 3.758 5.045 ( -0.348 0.000 9.208) 9.215 5.176 ( -1.519 0.000 3.268) 3.604 5.261 ( 0.154 0.000 1.815) 1.821 5.267 ( -15.474 0.000 0.991) 15.506 5.454 ( -2.394 0.000 -4.643) 5.224 5.632 ( -4.446 0.000 5.814) 7.319 5.720 ( -15.507 0.000 5.344) 16.402 5.725 ( 5.228 0.000 -0.716) 5.277 5.972 ( -6.181 0.000 -3.326) 7.019 6.009 ( 0.130 0.000 -4.308) 4.310 6.167 ( -7.501 0.000 -7.029) 10.280 6.383 ( 2.189 0.000 6.309) 6.678 6.430 ( -1.673 0.000 3.006) 3.440 6.600 ( 4.402 0.000 1.836) 4.770 6.676 ( 1.251 0.000 0.506) 1.350 6.935 ( 0.974 0.000 -2.484) 2.668 6.967 ( -0.034 0.000 -3.080) 3.080 7.453 ( 4.176 0.000 1.648) 4.489 7.520 ( 2.213 0.000 -0.623) 2.299 7.651 ( 1.289 0.000 4.234) 4.426 7.879 ( -5.994 0.000 -4.934) 7.764 8.201 ( -2.543 0.000 9.542) 9.875 8.242 ( -5.773 0.000 1.395) 5.939 8.357 ( 1.931 0.000 2.181) 2.913 8.673 ( -8.360 0.000 -1.202) 8.446 9.083 ( 5.679 0.000 2.606) 6.248 9.207 ( 0.094 0.000 -0.564) 0.572 9.660 ( -0.750 0.000 1.285) 1.487 9.673 ( -1.171 0.000 3.080) 3.295 9.879 ( -0.031 0.000 0.682) 0.682 9.918 ( -1.795 0.000 0.238) 1.811 10.338 ( 3.877 0.000 -7.668) 8.592 10.341 ( 3.142 0.000 -3.018) 4.357 10.561 ( -3.368 0.000 -0.732) 3.446 10.589 ( -3.149 0.000 1.589) 3.527 11.856 ( 4.897 0.000 2.609) 5.548 12.020 ( -4.555 0.000 4.487) 6.394 12.291 ( 9.188 0.000 -5.797) 10.864 12.624 ( -5.091 0.000 -8.964) 10.309 12.755 ( -2.096 0.000 -0.094) 2.098 13.051 ( -12.725 0.000 -9.404) 15.823 13.495 ( 9.111 0.000 5.009) 10.398 13.739 ( 0.930 0.000 0.083) 0.934 13.825 ( 6.572 0.000 0.275) 6.578 13.841 ( 16.173 0.000 -1.101) 16.210 13.987 ( -3.162 0.000 7.282) 7.939 14.428 ( -11.509 0.000 -7.537) 13.757 14.493 ( 5.900 0.000 2.692) 6.485 14.816 ( 5.463 0.000 -4.138) 6.854 14.836 ( 0.841 0.000 5.269) 5.336 15.038 ( -8.702 0.000 1.188) 8.782 15.239 ( 4.122 0.000 -3.138) 5.180 15.365 ( -16.474 0.000 -1.083) 16.510 15.675 ( -15.167 0.000 2.874) 15.437 15.799 ( -18.746 0.000 -1.527) 18.808 16.346 ( 10.205 0.000 2.026) 10.404 16.494 ( 5.001 0.000 -0.990) 5.098 16.996 ( -0.787 0.000 0.824) 1.140 17.158 ( -9.791 0.000 -3.106) 10.271 17.175 ( 17.128 0.000 3.999) 17.589 17.638 ( 3.668 0.000 -9.054) 9.769 17.975 ( -2.972 0.000 5.619) 6.357 18.091 ( -1.240 0.000 -0.003) 1.240 18.465 ( -0.708 0.000 -0.196) 0.734 18.474 ( -0.513 0.000 -0.236) 0.565 18.576 ( 2.493 0.000 1.218) 2.775 18.684 ( -2.354 0.000 -1.157) 2.623 ======================= Grid point 49 (20/45) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.659 ( -4.527 0.000 5.838) 7.388 1.659 ( 4.527 0.000 5.838) 7.388 1.999 ( -0.200 0.000 0.521) 0.559 1.999 ( 0.200 0.000 0.521) 0.559 2.112 ( -0.594 0.000 -2.006) 2.092 2.112 ( 0.594 0.000 -2.006) 2.092 2.214 ( -0.169 0.000 8.719) 8.721 2.214 ( 0.169 0.000 8.719) 8.721 2.315 ( -0.203 0.000 1.307) 1.323 2.315 ( 0.203 0.000 1.307) 1.323 2.569 ( -2.092 0.000 2.718) 3.430 2.569 ( 2.092 0.000 2.718) 3.430 2.955 ( -0.177 0.000 -2.816) 2.822 2.955 ( 0.177 0.000 -2.816) 2.822 3.018 ( -0.030 0.000 -4.795) 4.795 3.018 ( 0.030 0.000 -4.795) 4.795 3.254 ( -2.760 0.000 -5.357) 6.026 3.254 ( 2.760 0.000 -5.357) 6.026 3.398 ( -3.603 0.000 1.807) 4.031 3.398 ( 3.603 0.000 1.807) 4.031 3.476 ( -1.641 0.000 -2.670) 3.134 3.476 ( 1.641 0.000 -2.670) 3.134 3.782 ( -7.152 0.000 -6.939) 9.965 3.782 ( 7.152 0.000 -6.939) 9.965 3.878 ( -2.727 0.000 0.117) 2.730 3.878 ( 2.727 0.000 0.117) 2.730 3.955 ( -0.350 0.000 -0.288) 0.453 3.955 ( 0.350 0.000 -0.288) 0.453 4.106 ( -2.547 0.000 -2.012) 3.245 4.106 ( 2.547 0.000 -2.012) 3.245 4.125 ( -7.105 0.000 1.869) 7.347 4.125 ( 7.105 0.000 1.869) 7.347 4.438 ( -23.545 0.000 1.998) 23.630 4.438 ( 23.545 0.000 1.998) 23.630 4.529 ( -0.027 0.000 2.785) 2.785 4.529 ( 0.027 0.000 2.785) 2.785 4.689 ( -3.184 0.000 -0.532) 3.229 4.689 ( 3.184 0.000 -0.532) 3.229 4.931 ( -0.141 0.000 -4.796) 4.798 4.931 ( 0.141 0.000 -4.796) 4.798 5.042 ( -0.129 0.000 5.090) 5.091 5.042 ( 0.129 0.000 5.090) 5.091 5.106 ( -0.967 0.000 4.542) 4.644 5.106 ( 0.967 0.000 4.542) 4.644 5.329 ( -5.579 0.000 -1.472) 5.770 5.329 ( 5.579 0.000 -1.472) 5.770 5.562 ( -0.066 0.000 3.358) 3.359 5.562 ( 0.066 0.000 3.358) 3.359 5.848 ( -4.353 0.000 -3.163) 5.381 5.848 ( 4.353 0.000 -3.163) 5.381 6.039 ( -3.651 0.000 -7.944) 8.743 6.039 ( 3.651 0.000 -7.944) 8.743 6.411 ( -0.437 0.000 6.384) 6.399 6.411 ( 0.437 0.000 6.384) 6.399 6.671 ( -0.820 0.000 1.853) 2.026 6.671 ( 0.820 0.000 1.853) 2.026 6.958 ( -0.125 0.000 -3.386) 3.388 6.958 ( 0.125 0.000 -3.386) 3.388 7.526 ( -0.277 0.000 -0.032) 0.279 7.526 ( 0.277 0.000 -0.032) 0.279 7.729 ( -2.366 0.000 -0.711) 2.471 7.729 ( 2.366 0.000 -0.711) 2.471 8.174 ( -0.032 0.000 6.764) 6.764 8.174 ( 0.032 0.000 6.764) 6.764 8.488 ( -6.509 0.000 0.153) 6.511 8.488 ( 6.509 0.000 0.153) 6.511 9.178 ( -1.831 0.000 0.660) 1.947 9.178 ( 1.831 0.000 0.660) 1.947 9.657 ( -0.045 0.000 2.657) 2.658 9.657 ( 0.045 0.000 2.657) 2.658 9.888 ( -0.319 0.000 0.796) 0.858 9.888 ( 0.319 0.000 0.796) 0.858 10.380 ( -0.000 0.000 -5.967) 5.967 10.380 ( 0.000 0.000 -5.967) 5.967 10.539 ( -0.156 0.000 -0.010) 0.156 10.539 ( 0.156 0.000 -0.010) 0.156 11.941 ( -0.835 0.000 3.136) 3.246 11.941 ( 0.835 0.000 3.136) 3.246 12.474 ( -3.811 0.000 -7.319) 8.252 12.474 ( 3.811 0.000 -7.319) 8.252 12.823 ( -5.948 0.000 -5.005) 7.774 12.823 ( 5.948 0.000 -5.005) 7.774 13.672 ( -5.194 0.000 4.845) 7.103 13.672 ( 5.194 0.000 4.845) 7.103 13.923 ( -1.369 0.000 1.914) 2.353 13.923 ( 1.369 0.000 1.914) 2.353 14.168 ( -11.519 0.000 -3.933) 12.172 14.168 ( 11.519 0.000 -3.933) 12.172 14.664 ( -3.051 0.000 5.019) 5.874 14.664 ( 3.051 0.000 5.019) 5.874 14.962 ( -0.079 0.000 -6.244) 6.244 14.962 ( 0.079 0.000 -6.244) 6.244 15.280 ( -8.040 0.000 0.776) 8.077 15.280 ( 8.040 0.000 0.776) 8.077 15.481 ( -6.217 0.000 1.208) 6.334 15.481 ( 6.217 0.000 1.208) 6.334 16.521 ( -1.852 0.000 -0.194) 1.862 16.521 ( 1.852 0.000 -0.194) 1.862 16.998 ( -3.494 0.000 -0.522) 3.533 16.998 ( 3.494 0.000 -0.522) 3.533 17.523 ( -11.705 0.000 0.068) 11.705 17.523 ( 11.705 0.000 0.068) 11.705 18.012 ( -5.019 0.000 0.371) 5.032 18.012 ( 5.019 0.000 0.371) 5.032 18.464 ( -0.032 0.000 -0.259) 0.261 18.464 ( 0.032 0.000 -0.259) 0.261 18.630 ( -1.726 0.000 -0.047) 1.727 18.630 ( 1.726 0.000 -0.047) 1.727 ======================= Grid point 54 (21/45) ======================= q-point: ( 0.00 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.805 ( 0.000 17.254 20.708) 26.954 0.992 ( 0.000 16.417 27.770) 32.260 1.330 ( 0.000 19.844 9.195) 21.871 1.372 ( 0.000 38.988 21.539) 44.542 1.556 ( 0.000 8.320 2.947) 8.827 1.669 ( 0.000 -3.409 10.811) 11.335 2.023 ( 0.000 4.137 -5.755) 7.088 2.190 ( 0.000 3.649 -10.531) 11.146 2.365 ( 0.000 1.295 -7.885) 7.991 2.480 ( 0.000 -4.069 1.605) 4.375 2.619 ( 0.000 -3.246 -7.441) 8.118 2.646 ( 0.000 12.614 -10.298) 16.283 2.653 ( 0.000 2.071 -1.947) 2.843 2.796 ( 0.000 -4.088 4.826) 6.324 2.925 ( 0.000 -1.577 -2.316) 2.802 3.107 ( 0.000 2.777 3.762) 4.676 3.162 ( 0.000 2.151 3.348) 3.979 3.291 ( 0.000 6.081 -0.154) 6.083 3.312 ( 0.000 5.308 3.320) 6.261 3.317 ( 0.000 -11.176 5.125) 12.295 3.465 ( 0.000 3.342 -15.204) 15.567 3.486 ( 0.000 1.186 6.190) 6.303 3.580 ( 0.000 -1.613 -4.959) 5.215 3.686 ( 0.000 -2.720 -5.701) 6.316 3.785 ( 0.000 9.421 -4.724) 10.539 3.920 ( 0.000 2.440 -21.286) 21.426 3.941 ( 0.000 4.617 2.949) 5.479 4.119 ( 0.000 3.236 -4.189) 5.293 4.209 ( 0.000 -0.548 -13.011) 13.023 4.215 ( 0.000 -0.764 2.975) 3.071 4.322 ( 0.000 2.812 -0.661) 2.889 4.382 ( 0.000 -15.230 -0.448) 15.236 4.541 ( 0.000 -7.303 -0.200) 7.306 4.567 ( 0.000 -3.341 6.587) 7.386 4.761 ( 0.000 -6.017 4.715) 7.645 4.763 ( 0.000 4.096 7.054) 8.157 4.797 ( 0.000 2.635 -0.294) 2.651 4.811 ( 0.000 -8.915 -5.189) 10.315 4.946 ( 0.000 -0.552 -0.716) 0.904 5.051 ( 0.000 -0.293 6.718) 6.725 5.055 ( 0.000 3.758 3.366) 5.045 5.150 ( 0.000 -1.281 0.380) 1.336 5.345 ( 0.000 3.431 5.139) 6.180 5.470 ( 0.000 -4.275 -2.657) 5.034 5.538 ( 0.000 -1.566 2.662) 3.088 5.587 ( 0.000 0.402 5.591) 5.605 5.742 ( 0.000 -4.656 2.054) 5.089 5.821 ( 0.000 -12.290 10.261) 16.010 5.866 ( 0.000 -9.545 -1.765) 9.707 5.869 ( 0.000 -18.697 -0.567) 18.706 6.076 ( 0.000 -10.943 6.427) 12.690 6.119 ( 0.000 -7.434 0.691) 7.466 6.312 ( 0.000 5.009 -0.132) 5.011 6.326 ( 0.000 4.077 -1.730) 4.429 6.466 ( 0.000 -18.685 1.031) 18.714 6.473 ( 0.000 4.377 -0.845) 4.458 6.682 ( 0.000 -10.211 2.194) 10.444 6.916 ( 0.000 3.794 -9.393) 10.130 7.505 ( 0.000 -4.162 13.464) 14.092 7.783 ( 0.000 25.933 0.036) 25.933 7.944 ( 0.000 23.416 3.601) 23.692 8.043 ( 0.000 14.945 6.536) 16.311 8.248 ( 0.000 1.039 1.577) 1.888 8.487 ( 0.000 -14.459 -6.772) 15.966 8.738 ( 0.000 4.279 1.567) 4.557 8.752 ( 0.000 -0.601 2.913) 2.974 9.041 ( 0.000 7.665 2.082) 7.943 9.323 ( 0.000 5.596 1.064) 5.696 9.729 ( 0.000 -2.152 -3.634) 4.223 9.784 ( 0.000 -10.060 -1.753) 10.212 9.834 ( 0.000 1.523 5.879) 6.073 9.943 ( 0.000 -9.101 1.417) 9.211 9.944 ( 0.000 -10.736 -1.020) 10.784 10.144 ( 0.000 -4.901 1.358) 5.085 10.441 ( 0.000 -16.772 12.691) 21.033 10.889 ( 0.000 -10.247 -4.401) 11.152 11.827 ( 0.000 8.837 -0.471) 8.850 11.987 ( 0.000 10.465 -9.053) 13.838 12.477 ( 0.000 -7.781 10.126) 12.770 12.554 ( 0.000 -5.553 1.938) 5.881 12.883 ( 0.000 -0.102 -0.505) 0.515 13.016 ( 0.000 -5.980 0.273) 5.987 13.327 ( 0.000 6.822 -4.202) 8.013 13.483 ( 0.000 15.181 1.989) 15.310 13.582 ( 0.000 6.653 -13.766) 15.289 13.912 ( 0.000 7.161 -5.785) 9.206 14.453 ( 0.000 -0.826 -0.576) 1.007 14.512 ( 0.000 5.380 -7.504) 9.233 14.541 ( 0.000 0.626 -0.567) 0.845 14.857 ( 0.000 -5.300 -5.891) 7.924 14.959 ( 0.000 21.091 -8.720) 22.822 15.277 ( 0.000 0.332 -4.470) 4.483 15.563 ( 0.000 9.777 7.859) 12.544 15.971 ( 0.000 2.130 1.324) 2.508 16.045 ( 0.000 -1.650 -5.283) 5.534 16.167 ( 0.000 3.847 -3.553) 5.236 16.442 ( 0.000 -1.039 1.947) 2.207 16.454 ( 0.000 1.283 5.653) 5.797 16.566 ( 0.000 -21.027 19.778) 28.868 17.135 ( 0.000 2.564 2.908) 3.877 17.228 ( 0.000 -15.401 -3.135) 15.717 17.308 ( 0.000 -1.758 -0.774) 1.921 18.039 ( 0.000 11.717 -4.064) 12.402 18.202 ( 0.000 28.551 -25.168) 38.060 18.435 ( 0.000 0.068 -0.893) 0.896 18.458 ( 0.000 -1.356 -0.602) 1.484 18.557 ( 0.000 -1.865 0.987) 2.110 18.719 ( 0.000 -0.815 -2.900) 3.013 ======================= Grid point 55 (22/45) ======================= q-point: ( 0.12 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.945 ( 15.648 10.881 16.357) 25.116 1.157 ( 10.298 25.901 12.292) 30.464 1.405 ( 6.819 16.911 8.531) 20.131 1.574 ( 3.596 4.912 2.058) 6.426 1.765 ( 31.171 15.553 21.036) 40.694 1.838 ( 13.933 2.747 12.834) 19.141 2.007 ( 0.161 5.670 -4.341) 7.143 2.177 ( -1.370 2.653 -3.390) 4.517 2.324 ( -1.472 1.693 -8.786) 9.067 2.441 ( -2.833 -1.451 -0.770) 3.275 2.531 ( -3.915 -3.730 -2.960) 6.164 2.646 ( -0.580 13.255 -8.983) 16.022 2.682 ( -1.778 0.328 0.237) 1.823 2.758 ( -0.051 -3.143 1.268) 3.390 2.944 ( -0.205 -1.458 -1.708) 2.255 3.073 ( -0.945 1.479 4.126) 4.484 3.181 ( -6.573 0.019 -0.406) 6.585 3.236 ( 3.460 5.365 1.894) 6.659 3.362 ( 4.303 2.378 6.325) 8.010 3.397 ( -4.325 1.137 -7.972) 9.140 3.435 ( 5.146 -8.330 -3.638) 10.446 3.517 ( 1.073 2.152 4.897) 5.456 3.587 ( 0.223 0.400 -7.701) 7.714 3.675 ( -1.240 -1.680 -3.032) 3.681 3.784 ( 0.034 8.526 -4.247) 9.525 3.903 ( 0.893 3.838 -3.439) 5.230 3.983 ( 0.931 -1.726 -5.438) 5.780 4.129 ( -1.242 1.273 -5.273) 5.564 4.173 ( 1.341 1.213 -10.917) 11.065 4.206 ( -4.205 0.164 -0.263) 4.216 4.251 ( -1.501 1.441 -8.854) 9.095 4.357 ( -8.026 -3.986 2.615) 9.335 4.410 ( -0.640 -11.807 -2.756) 12.141 4.587 ( -8.306 -0.136 -2.125) 8.575 4.698 ( 2.360 -4.084 -0.294) 4.726 4.739 ( -2.049 0.210 -0.229) 2.073 4.782 ( -0.869 -0.252 1.503) 1.755 4.836 ( 0.811 0.708 8.293) 8.362 4.944 ( -4.509 -3.495 4.449) 7.235 5.038 ( 1.459 1.770 3.035) 3.805 5.054 ( -2.131 3.029 2.897) 4.702 5.138 ( -0.668 -0.373 -1.196) 1.420 5.284 ( -3.194 0.120 4.900) 5.850 5.406 ( -10.704 -0.148 2.580) 11.011 5.476 ( 0.565 -0.699 -2.467) 2.626 5.668 ( 3.479 1.169 2.440) 4.407 5.699 ( -0.288 -1.944 5.422) 5.767 5.758 ( -4.885 -3.741 -0.643) 6.187 5.851 ( -0.357 -12.874 2.086) 13.047 5.895 ( -0.007 -22.387 5.201) 22.983 6.091 ( 0.927 -10.842 -0.076) 10.882 6.171 ( 2.385 -9.400 2.921) 10.128 6.320 ( 1.524 3.111 0.676) 3.529 6.357 ( 2.184 0.450 -0.460) 2.276 6.478 ( 0.989 3.199 -0.911) 3.470 6.594 ( 6.022 -12.898 -2.472) 14.447 6.670 ( -1.123 -11.077 2.048) 11.320 6.889 ( -2.815 4.379 -7.360) 9.015 7.459 ( -3.648 -5.675 11.524) 13.354 7.792 ( 0.496 23.323 0.133) 23.328 7.962 ( 1.488 25.172 2.388) 25.328 8.026 ( -0.785 13.862 6.076) 15.156 8.243 ( -0.339 1.912 0.341) 1.972 8.396 ( -7.903 -15.358 -3.813) 17.688 8.696 ( -4.366 3.773 1.777) 6.037 8.802 ( 5.061 4.594 2.406) 7.246 9.060 ( -0.076 5.570 2.073) 5.944 9.273 ( -3.122 5.972 0.103) 6.740 9.717 ( -1.207 -0.994 -2.696) 3.117 9.769 ( -1.003 -2.382 -0.475) 2.628 9.800 ( -1.104 -5.226 1.819) 5.642 9.909 ( -1.963 -9.164 0.277) 9.376 10.022 ( 3.693 -9.707 -2.829) 10.764 10.159 ( 1.404 -5.426 0.724) 5.651 10.445 ( 0.497 -17.388 10.786) 20.468 10.777 ( -9.068 -9.981 -3.090) 13.834 11.918 ( 6.300 7.806 -2.155) 10.260 11.955 ( -0.260 13.326 -6.235) 14.715 12.351 ( -5.836 2.499 8.557) 10.655 12.717 ( 7.678 -9.772 4.379) 13.176 12.852 ( -2.635 1.914 -0.874) 3.372 13.104 ( 7.796 -6.576 -2.982) 10.626 13.315 ( -0.678 5.515 -3.323) 6.474 13.468 ( -0.844 6.026 -3.917) 7.236 13.628 ( 3.074 6.070 -6.191) 9.199 13.806 ( -7.875 12.802 -6.360) 16.320 14.281 ( -13.533 6.056 3.566) 15.249 14.471 ( -0.090 0.986 0.180) 1.006 14.519 ( -8.242 0.937 2.910) 8.790 14.613 ( 5.206 -2.315 -1.125) 5.807 15.227 ( 3.402 4.398 -9.453) 10.967 15.238 ( -4.324 4.763 -3.873) 7.509 15.530 ( -5.047 6.022 6.747) 10.356 15.998 ( 1.750 1.668 -0.143) 2.422 16.017 ( -3.466 -0.815 -2.798) 4.528 16.131 ( -5.706 3.601 -3.053) 7.406 16.347 ( -0.764 1.981 6.831) 7.154 16.453 ( 3.048 -3.222 5.841) 7.334 16.643 ( -5.922 -11.494 2.170) 13.111 17.051 ( -0.010 -2.836 -5.272) 5.986 17.222 ( -1.403 -3.378 -0.630) 3.712 17.444 ( 12.046 -12.444 2.357) 17.479 17.828 ( -11.930 13.985 -5.825) 19.283 18.307 ( 1.462 12.377 -8.703) 15.201 18.448 ( 1.182 -0.804 0.083) 1.432 18.483 ( 1.789 0.005 0.214) 1.801 18.542 ( -0.301 0.958 -0.660) 1.201 18.736 ( 1.071 0.262 -2.202) 2.462 ======================= Grid point 56 (23/45) ======================= q-point: ( 0.25 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.364 ( 20.174 9.337 8.190) 23.691 1.392 ( 12.545 15.595 8.014) 21.559 1.586 ( 9.351 10.744 6.950) 15.849 1.698 ( 7.705 3.031 -1.170) 8.362 1.985 ( 1.401 3.864 -2.092) 4.612 2.123 ( 7.656 5.869 11.550) 15.049 2.170 ( 2.878 -1.536 0.922) 3.390 2.287 ( 0.075 2.241 -3.245) 3.944 2.393 ( 0.364 0.296 -5.324) 5.345 2.528 ( 12.348 -1.042 1.160) 12.446 2.561 ( 10.715 -3.817 6.296) 13.001 2.606 ( -1.709 8.142 -2.285) 8.627 2.650 ( 13.496 11.286 1.017) 17.622 2.800 ( 1.793 1.193 1.627) 2.700 2.902 ( -0.640 -1.231 0.731) 1.568 3.048 ( -4.327 -0.963 -0.912) 4.526 3.113 ( 1.362 3.270 -2.930) 4.597 3.234 ( -1.349 6.037 5.522) 8.292 3.344 ( 0.644 -2.544 -2.054) 3.333 3.401 ( -6.278 -5.139 2.721) 8.558 3.463 ( 1.709 -2.614 1.802) 3.605 3.520 ( 0.284 -4.712 -6.629) 8.138 3.623 ( -1.112 0.760 0.134) 1.353 3.635 ( 0.933 2.918 -0.948) 3.207 3.765 ( -2.153 7.148 -2.643) 7.919 3.921 ( -0.787 2.332 -3.572) 4.338 4.014 ( -0.007 -2.612 1.769) 3.155 4.064 ( 0.337 -0.955 -7.204) 7.275 4.097 ( -3.739 0.165 -5.157) 6.372 4.185 ( -4.717 2.641 -4.801) 7.230 4.228 ( -0.823 2.331 -1.808) 3.063 4.333 ( -4.435 -2.025 -6.440) 8.078 4.345 ( 3.832 -1.560 -8.774) 9.701 4.475 ( -0.986 -3.083 -9.777) 10.298 4.583 ( -7.836 0.643 -4.285) 8.954 4.730 ( -2.994 1.078 -1.621) 3.571 4.772 ( -3.228 -2.113 1.462) 4.125 4.796 ( -2.536 -0.756 4.289) 5.040 4.885 ( 0.695 -1.627 5.916) 6.175 5.001 ( -1.156 -0.620 4.187) 4.387 5.041 ( -6.413 2.156 2.983) 7.394 5.088 ( -1.524 2.816 6.531) 7.274 5.215 ( -4.192 -0.919 1.167) 4.447 5.249 ( -0.464 -1.543 4.534) 4.812 5.489 ( 0.580 1.268 -5.760) 5.927 5.578 ( -11.770 -2.844 -0.402) 12.116 5.674 ( -1.741 -1.442 3.982) 4.579 5.730 ( 2.525 4.218 4.814) 6.881 5.829 ( -4.192 -21.952 3.429) 22.610 5.926 ( 3.611 -3.912 1.386) 5.501 6.041 ( -7.162 -1.125 3.105) 7.887 6.225 ( 3.094 -10.540 -1.856) 11.141 6.329 ( -1.512 1.421 -0.340) 2.102 6.405 ( 1.843 -5.338 -0.353) 5.659 6.506 ( 1.272 -1.446 -0.271) 1.945 6.628 ( -2.051 -12.292 1.747) 12.583 6.676 ( 2.881 -7.639 -3.120) 8.740 6.814 ( -2.971 5.815 -2.671) 7.055 7.386 ( -2.634 -9.130 6.674) 11.612 7.784 ( -1.811 13.629 -0.912) 13.779 7.988 ( 0.748 31.121 0.875) 31.142 8.043 ( 2.126 11.393 4.447) 12.414 8.180 ( -7.155 -4.494 -0.280) 8.454 8.278 ( 0.355 -2.816 0.431) 2.871 8.562 ( -7.728 6.648 2.766) 10.563 8.901 ( -1.226 7.296 0.385) 7.409 9.003 ( 0.084 1.506 3.129) 3.473 9.252 ( 0.648 4.534 -0.446) 4.602 9.686 ( -1.504 0.030 -1.057) 1.838 9.741 ( -2.140 2.424 2.008) 3.806 9.787 ( 0.059 -8.111 -0.805) 8.151 9.868 ( -1.551 -7.127 -0.020) 7.294 10.107 ( 4.494 -12.074 -4.951) 13.802 10.206 ( 3.015 -6.372 -1.264) 7.162 10.451 ( -0.396 -14.493 5.207) 15.405 10.582 ( -7.999 -10.552 -0.363) 13.246 11.931 ( 0.430 11.975 -3.737) 12.552 12.116 ( 8.714 3.630 -5.032) 10.697 12.244 ( -4.162 9.698 8.035) 13.264 12.778 ( -2.038 4.114 -2.010) 5.012 12.814 ( -0.736 -1.932 1.657) 2.650 13.281 ( 4.182 -3.359 -1.742) 5.640 13.312 ( -1.893 1.206 -10.091) 10.337 13.436 ( 3.665 -6.051 -1.143) 7.166 13.674 ( 3.135 3.288 1.902) 4.925 13.763 ( 3.556 6.739 -3.254) 8.286 14.074 ( -7.020 -0.816 8.684) 11.196 14.359 ( -5.743 -5.461 0.823) 7.968 14.548 ( 4.934 1.141 -2.736) 5.756 14.694 ( 2.396 -0.024 -4.676) 5.254 15.101 ( -6.714 11.138 1.031) 13.046 15.228 ( -1.343 3.206 -4.916) 6.021 15.330 ( -11.792 4.195 6.491) 14.099 15.783 ( -16.510 2.169 -2.850) 16.894 15.930 ( -10.911 -1.551 1.755) 11.159 16.082 ( -3.387 0.066 -3.863) 5.138 16.266 ( -6.818 -1.278 3.347) 7.702 16.467 ( 4.561 7.546 0.446) 8.829 16.709 ( 15.463 -5.529 5.639) 17.363 17.093 ( -0.091 2.387 0.033) 2.389 17.300 ( 7.787 -6.359 -9.941) 14.138 17.556 ( -10.418 2.918 -4.044) 11.550 17.683 ( 6.503 -11.753 4.614) 14.202 18.230 ( -7.549 -0.770 -0.543) 7.608 18.476 ( 1.209 0.210 -0.118) 1.233 18.525 ( 2.326 -0.179 1.359) 2.700 18.559 ( 1.100 7.167 -0.872) 7.303 18.743 ( -0.669 1.390 -1.371) 2.064 ======================= Grid point 57 (24/45) ======================= q-point: ( 0.38 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.604 ( 8.663 12.263 5.351) 15.939 1.715 ( 6.771 7.008 6.688) 11.819 1.792 ( 11.339 0.953 1.719) 11.508 1.907 ( 12.344 1.309 1.818) 12.545 2.042 ( 4.278 3.596 0.804) 5.646 2.171 ( -1.864 2.167 -1.718) 3.335 2.185 ( -1.353 1.208 4.148) 4.527 2.281 ( 1.187 7.085 5.522) 9.061 2.420 ( -0.498 2.380 -2.759) 3.677 2.545 ( -0.948 -1.159 1.074) 1.842 2.563 ( -1.325 7.447 -1.080) 7.640 2.768 ( 8.944 16.583 1.605) 18.910 2.802 ( 0.608 -1.262 -1.168) 1.824 2.913 ( -3.449 -4.281 -1.568) 5.716 2.951 ( 5.500 -1.560 -0.816) 5.775 3.062 ( 4.072 -4.736 -2.984) 6.922 3.186 ( 2.841 0.248 0.534) 2.901 3.217 ( -7.246 -4.859 0.780) 8.759 3.336 ( -1.147 0.136 -0.611) 1.306 3.401 ( 5.855 -2.947 1.042) 6.637 3.484 ( 0.954 -3.717 -4.937) 6.253 3.503 ( -3.446 -1.362 -1.369) 3.950 3.661 ( 4.065 -2.192 2.047) 5.051 3.687 ( 15.004 2.601 3.341) 15.590 3.720 ( -1.697 4.114 -3.777) 5.837 3.862 ( -3.841 -1.362 -7.207) 8.279 4.003 ( -3.360 -0.992 1.180) 3.697 4.054 ( -4.216 1.528 -0.137) 4.487 4.073 ( -1.759 -0.031 -3.041) 3.513 4.099 ( 5.861 6.961 -2.486) 9.434 4.169 ( -4.102 3.938 -3.245) 6.547 4.268 ( -2.432 1.768 -7.818) 8.377 4.367 ( -1.360 0.784 -4.362) 4.636 4.480 ( 3.253 0.691 1.228) 3.546 4.543 ( -3.832 -4.088 -0.692) 5.646 4.627 ( -1.404 -0.787 -2.669) 3.116 4.674 ( -1.279 2.331 -0.206) 2.667 4.778 ( -1.107 -1.638 0.760) 2.119 4.890 ( -3.100 1.854 0.535) 3.651 4.949 ( 0.257 -0.952 4.040) 4.158 4.984 ( -0.116 -2.791 1.395) 3.122 5.038 ( -3.790 -1.730 4.349) 6.023 5.164 ( -2.663 -0.057 4.876) 5.556 5.246 ( -0.456 -1.372 1.120) 1.829 5.297 ( -11.897 0.721 2.337) 12.146 5.484 ( -4.109 1.842 -3.040) 5.433 5.600 ( -3.110 0.666 3.435) 4.681 5.758 ( -3.730 -10.035 1.538) 10.816 5.782 ( 0.486 2.710 0.617) 2.821 5.846 ( -5.043 2.583 4.110) 7.000 5.975 ( 2.007 -2.501 -2.434) 4.026 6.215 ( -5.914 3.951 -6.677) 9.756 6.310 ( 0.834 -8.796 2.227) 9.112 6.388 ( -2.463 -2.189 1.112) 3.478 6.540 ( 2.450 -11.809 -0.638) 12.078 6.642 ( 2.919 -14.196 -1.660) 14.588 6.737 ( 2.392 -4.143 -2.068) 5.212 6.782 ( -0.645 4.757 2.258) 5.305 7.363 ( 0.460 -12.158 0.060) 12.167 7.701 ( -5.624 -2.985 -0.013) 6.367 7.979 ( -1.701 26.291 -0.350) 26.348 8.054 ( 0.173 22.598 2.223) 22.707 8.130 ( 1.448 2.435 3.674) 4.640 8.328 ( 2.799 3.667 0.390) 4.630 8.413 ( -4.130 6.102 4.560) 8.665 8.738 ( -9.509 4.400 1.918) 10.652 9.107 ( 5.403 1.999 0.591) 5.791 9.262 ( -0.123 3.626 0.338) 3.643 9.660 ( -0.868 0.360 0.747) 1.200 9.693 ( -1.953 -2.368 2.915) 4.233 9.797 ( 0.661 -3.480 -0.420) 3.567 9.845 ( -0.776 -4.795 0.711) 4.909 10.199 ( 3.991 -13.212 -4.911) 14.649 10.274 ( 2.712 -7.373 -4.314) 8.963 10.401 ( -3.996 -11.709 -0.756) 12.395 10.482 ( -1.636 -11.501 2.761) 11.941 11.942 ( 0.332 7.418 -3.443) 8.185 12.186 ( -1.308 14.011 6.745) 15.605 12.275 ( 6.102 -1.092 -8.011) 10.129 12.730 ( -4.954 7.300 -2.344) 9.129 12.768 ( 0.507 2.921 -2.791) 4.072 13.090 ( -11.002 4.275 -6.897) 13.671 13.435 ( 7.527 -5.335 3.274) 9.790 13.602 ( 4.694 -11.641 0.818) 12.579 13.796 ( 7.288 -0.578 1.087) 7.392 13.864 ( 6.570 -0.751 -0.203) 6.616 13.968 ( -3.052 -1.959 5.248) 6.379 14.238 ( -6.482 -10.418 0.509) 12.280 14.610 ( 0.271 5.174 -6.803) 8.551 14.784 ( 6.371 -2.003 -5.895) 8.908 15.015 ( -1.408 14.152 6.163) 15.500 15.104 ( -6.401 4.898 0.007) 8.060 15.243 ( 2.776 0.706 -2.325) 3.690 15.415 ( -15.559 4.441 0.821) 16.201 15.650 ( -15.139 -2.792 1.797) 15.499 15.758 ( -17.190 -3.211 -0.823) 17.507 16.404 ( 10.497 6.403 0.469) 12.304 16.598 ( 6.193 9.590 0.054) 11.416 17.055 ( 4.428 4.430 0.911) 6.330 17.090 ( 11.771 -6.575 2.868) 13.785 17.266 ( -11.331 10.098 -2.324) 15.354 17.491 ( 4.026 -13.872 -6.799) 15.964 17.793 ( 3.400 -13.523 3.540) 14.386 18.032 ( -10.081 -7.754 0.736) 12.739 18.497 ( 0.809 2.687 -0.864) 2.936 18.571 ( 0.190 6.989 0.315) 6.998 18.578 ( 2.440 0.476 0.456) 2.527 18.709 ( -2.324 1.820 -0.527) 2.998 ======================= Grid point 58 (25/45) ======================= q-point: (-0.50 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.719 ( -0.000 6.660 4.585) 8.085 1.753 ( 0.000 8.276 4.171) 9.268 1.950 ( 0.000 0.104 1.464) 1.467 2.073 ( -0.000 -3.037 -0.695) 3.116 2.083 ( 0.000 0.432 -0.195) 0.474 2.126 ( -0.000 4.739 3.887) 6.129 2.195 ( -0.000 5.346 7.817) 9.470 2.266 ( 0.000 3.392 3.529) 4.895 2.475 ( 0.000 16.047 -3.366) 16.396 2.485 ( -0.000 2.793 -2.588) 3.808 2.542 ( 0.000 -0.414 3.653) 3.677 2.748 ( 0.000 0.448 8.261) 8.273 2.863 ( 0.000 7.123 -6.176) 9.427 2.970 ( 0.000 0.136 0.130) 0.188 3.004 ( 0.000 5.211 -5.019) 7.235 3.057 ( 0.000 -1.667 -0.601) 1.772 3.164 ( 0.000 -7.229 -2.891) 7.786 3.242 ( 0.000 -5.002 -2.669) 5.669 3.294 ( 0.000 -0.582 -1.195) 1.329 3.397 ( 0.000 -4.304 0.660) 4.355 3.455 ( 0.000 1.087 -2.963) 3.156 3.516 ( -0.000 0.133 -6.610) 6.611 3.670 ( 0.000 -7.281 -6.313) 9.637 3.775 ( 0.000 -2.657 -2.215) 3.459 3.781 ( -0.000 -0.035 -4.089) 4.089 3.836 ( 0.000 -4.921 1.448) 5.130 3.969 ( 0.000 -0.524 -0.693) 0.869 4.046 ( 0.000 0.210 -3.747) 3.753 4.048 ( 0.000 6.423 2.691) 6.964 4.153 ( 0.000 1.521 0.066) 1.522 4.213 ( -0.000 4.398 -3.794) 5.808 4.276 ( 0.000 10.758 2.137) 10.968 4.399 ( 0.000 -4.916 2.259) 5.410 4.439 ( 0.000 0.751 -0.112) 0.759 4.534 ( 0.000 -2.560 4.542) 5.214 4.586 ( 0.000 6.809 2.275) 7.179 4.693 ( 0.000 2.765 -0.907) 2.910 4.755 ( 0.000 1.307 -3.245) 3.498 4.852 ( 0.000 -5.037 -3.488) 6.127 4.906 ( 0.000 -4.489 3.694) 5.814 4.976 ( 0.000 2.006 0.160) 2.012 4.998 ( 0.000 -3.596 1.831) 4.035 5.129 ( 0.000 0.951 4.358) 4.460 5.144 ( -0.000 -1.555 5.052) 5.286 5.292 ( 0.000 -0.068 0.559) 0.563 5.334 ( -0.000 -2.258 1.135) 2.527 5.603 ( 0.000 7.318 -1.270) 7.427 5.678 ( 0.000 6.874 3.140) 7.557 5.775 ( 0.000 -4.512 -1.985) 4.929 5.838 ( 0.000 -6.989 3.313) 7.735 6.059 ( 0.000 4.186 -6.143) 7.434 6.077 ( -0.000 4.311 -6.962) 8.188 6.308 ( 0.000 -9.862 2.027) 10.068 6.366 ( 0.000 -2.278 3.954) 4.563 6.576 ( 0.000 -13.513 -1.159) 13.562 6.683 ( 0.000 -15.622 -4.469) 16.249 6.764 ( 0.000 -6.221 -1.835) 6.487 6.773 ( 0.000 8.469 5.499) 10.098 7.381 ( 0.000 -13.763 -5.758) 14.919 7.618 ( 0.000 -8.356 4.511) 9.496 7.960 ( 0.000 27.233 -1.050) 27.253 8.062 ( 0.000 24.217 2.739) 24.371 8.149 ( 0.000 6.808 0.941) 6.872 8.310 ( 0.000 7.510 7.413) 10.552 8.463 ( 0.000 0.482 -1.205) 1.298 8.585 ( 0.000 5.225 4.101) 6.643 9.177 ( 0.000 0.777 -1.387) 1.589 9.251 ( -0.000 4.280 1.810) 4.647 9.651 ( 0.000 0.192 1.728) 1.739 9.670 ( 0.000 -4.056 2.920) 4.998 9.806 ( 0.000 -1.564 0.033) 1.565 9.835 ( 0.000 -4.171 1.168) 4.331 10.264 ( 0.000 -10.489 -5.073) 11.651 10.287 ( 0.000 -11.974 -6.072) 13.426 10.351 ( 0.000 -11.275 -0.126) 11.276 10.467 ( 0.000 -10.264 1.757) 10.413 11.945 ( 0.000 5.913 -3.571) 6.907 12.175 ( 0.000 15.373 6.433) 16.665 12.353 ( 0.000 -5.036 -11.945) 12.964 12.651 ( 0.000 7.621 1.304) 7.732 12.806 ( 0.000 3.324 -8.735) 9.346 12.938 ( 0.000 8.679 -1.939) 8.893 13.561 ( -0.000 -7.638 3.477) 8.393 13.603 ( 0.000 -9.778 5.495) 11.217 13.868 ( 0.000 -1.712 -0.236) 1.728 13.935 ( 0.000 -2.070 2.855) 3.527 14.049 ( -0.000 -5.930 -0.033) 5.930 14.087 ( 0.000 -10.261 -0.023) 10.261 14.610 ( 0.000 5.422 -5.038) 7.401 14.880 ( 0.000 -3.496 -9.348) 9.980 14.976 ( 0.000 14.088 6.505) 15.518 15.050 ( 0.000 6.464 -3.871) 7.534 15.317 ( 0.000 3.502 0.679) 3.567 15.336 ( -0.000 4.210 1.623) 4.512 15.384 ( 0.000 -6.497 1.023) 6.577 15.501 ( 0.000 -0.437 2.236) 2.278 16.543 ( 0.000 5.941 -2.968) 6.641 16.682 ( 0.000 11.871 2.796) 12.196 17.069 ( -0.000 7.382 -0.784) 7.424 17.081 ( 0.000 7.863 -0.317) 7.870 17.351 ( 0.000 -12.921 -2.428) 13.147 17.486 ( 0.000 -7.225 2.927) 7.795 17.862 ( -0.000 -13.165 0.261) 13.167 17.868 ( 0.000 -12.212 0.301) 12.216 18.507 ( 0.000 4.550 -1.643) 4.837 18.570 ( 0.000 6.432 0.967) 6.505 18.618 ( 0.000 0.032 -1.124) 1.125 18.669 ( 0.000 2.091 0.934) 2.290 ======================= Grid point 63 (26/45) ======================= q-point: ( 0.00 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.172 ( 0.000 18.031 12.187) 21.763 1.215 ( 0.000 10.333 26.020) 27.996 1.436 ( 0.000 -7.386 20.479) 21.770 1.497 ( 0.000 -10.041 8.929) 13.436 1.822 ( 0.000 17.114 4.828) 17.782 2.124 ( 0.000 5.857 -5.225) 7.849 2.135 ( 0.000 -12.753 -0.740) 12.775 2.160 ( 0.000 23.265 -2.900) 23.445 2.257 ( 0.000 -0.906 -3.140) 3.268 2.481 ( 0.000 -9.031 -8.721) 12.554 2.577 ( 0.000 15.750 3.824) 16.207 2.738 ( 0.000 6.346 -4.269) 7.648 2.791 ( 0.000 -2.629 -8.483) 8.881 2.878 ( 0.000 10.545 2.481) 10.833 3.015 ( 0.000 -17.139 8.285) 19.036 3.081 ( 0.000 9.336 -4.713) 10.458 3.112 ( 0.000 -3.272 2.055) 3.864 3.217 ( 0.000 6.629 -2.487) 7.080 3.351 ( 0.000 -0.093 -3.666) 3.667 3.392 ( 0.000 2.628 -6.397) 6.915 3.453 ( 0.000 -6.060 -9.814) 11.534 3.510 ( 0.000 -8.459 -0.103) 8.460 3.547 ( 0.000 5.235 -0.065) 5.236 3.626 ( 0.000 -1.838 -1.040) 2.112 3.883 ( 0.000 4.119 -0.542) 4.155 4.017 ( 0.000 -10.477 5.755) 11.953 4.038 ( 0.000 8.385 -10.225) 13.223 4.156 ( 0.000 3.644 -3.456) 5.022 4.194 ( 0.000 1.464 -1.147) 1.860 4.217 ( 0.000 0.695 -8.134) 8.164 4.313 ( 0.000 9.252 -5.154) 10.591 4.394 ( 0.000 3.358 -1.253) 3.585 4.449 ( 0.000 1.250 -2.480) 2.777 4.516 ( 0.000 3.598 -0.911) 3.712 4.642 ( 0.000 -1.822 3.118) 3.611 4.762 ( 0.000 0.177 2.617) 2.623 4.770 ( 0.000 -1.499 6.514) 6.684 4.842 ( 0.000 -1.433 2.781) 3.129 4.904 ( 0.000 -8.264 -1.038) 8.329 5.007 ( 0.000 -18.295 -1.429) 18.351 5.028 ( 0.000 -0.270 4.895) 4.903 5.080 ( 0.000 -2.541 2.676) 3.690 5.249 ( 0.000 -4.499 1.054) 4.620 5.321 ( 0.000 -10.069 -2.103) 10.286 5.507 ( 0.000 -4.386 2.652) 5.125 5.515 ( 0.000 -1.110 4.141) 4.287 5.585 ( 0.000 -0.135 1.445) 1.452 5.613 ( 0.000 -4.065 -1.833) 4.459 5.783 ( 0.000 2.668 4.907) 5.585 5.797 ( 0.000 4.078 6.149) 7.379 5.900 ( 0.000 -6.691 5.524) 8.677 5.954 ( 0.000 -8.623 2.147) 8.886 6.339 ( 0.000 1.383 0.271) 1.409 6.361 ( 0.000 0.197 -0.273) 0.337 6.432 ( 0.000 3.957 -1.325) 4.173 6.494 ( 0.000 -2.235 -2.774) 3.563 6.714 ( 0.000 9.751 2.069) 9.968 6.907 ( 0.000 -7.048 -4.644) 8.440 7.527 ( 0.000 11.152 9.113) 14.402 7.863 ( 0.000 -18.032 0.056) 18.032 8.151 ( 0.000 5.640 4.750) 7.374 8.221 ( 0.000 -2.103 2.493) 3.262 8.535 ( 0.000 19.875 0.407) 19.879 8.553 ( 0.000 24.472 -0.603) 24.480 8.802 ( 0.000 -1.624 0.438) 1.682 8.821 ( 0.000 -0.114 -0.399) 0.415 9.169 ( 0.000 3.967 4.526) 6.018 9.279 ( 0.000 -7.011 4.114) 8.129 9.613 ( 0.000 -3.830 -1.540) 4.128 9.617 ( 0.000 -6.866 -3.410) 7.666 9.714 ( 0.000 -8.810 0.306) 8.816 9.765 ( 0.000 -8.556 3.172) 9.125 9.891 ( 0.000 5.079 4.784) 6.977 10.019 ( 0.000 -7.222 2.714) 7.716 10.409 ( 0.000 9.098 -2.823) 9.526 10.649 ( 0.000 -13.396 -6.175) 14.751 12.000 ( 0.000 7.585 -0.952) 7.645 12.080 ( 0.000 0.121 -4.435) 4.437 12.401 ( 0.000 -0.768 5.949) 5.999 12.445 ( 0.000 -4.725 2.521) 5.356 12.893 ( 0.000 1.279 1.222) 1.769 12.933 ( 0.000 -2.874 1.710) 3.344 13.476 ( 0.000 7.490 -7.024) 10.268 13.590 ( 0.000 -3.479 -10.078) 10.661 13.763 ( 0.000 12.154 3.808) 12.737 13.924 ( 0.000 -4.132 3.097) 5.164 14.442 ( 0.000 0.125 0.296) 0.321 14.471 ( 0.000 -2.808 1.208) 3.057 14.635 ( 0.000 4.982 -3.677) 6.192 14.742 ( 0.000 -5.922 -3.495) 6.876 15.242 ( 0.000 7.034 -12.804) 14.608 15.292 ( 0.000 0.324 -7.963) 7.970 15.773 ( 0.000 11.084 8.438) 13.930 15.968 ( 0.000 -7.539 3.957) 8.514 16.030 ( 0.000 3.810 0.892) 3.913 16.124 ( 0.000 -6.164 3.229) 6.959 16.387 ( 0.000 0.185 7.167) 7.170 16.414 ( 0.000 -1.720 3.326) 3.745 16.598 ( 0.000 12.287 -1.679) 12.402 16.898 ( 0.000 -17.087 -3.728) 17.489 17.201 ( 0.000 3.741 1.215) 3.934 17.267 ( 0.000 -2.814 -0.173) 2.819 18.255 ( 0.000 9.715 -2.783) 10.106 18.391 ( 0.000 -2.158 -4.438) 4.935 18.430 ( 0.000 -1.107 -0.382) 1.171 18.431 ( 0.000 -2.172 -1.091) 2.431 18.608 ( 0.000 6.243 -10.019) 11.805 18.690 ( 0.000 -2.415 -5.918) 6.392 ======================= Grid point 64 (27/45) ======================= q-point: ( 0.12 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.189 ( 8.927 12.867 12.841) 20.252 1.395 ( 6.278 -5.488 8.981) 12.256 1.589 ( 18.326 11.248 17.594) 27.784 1.766 ( 16.055 -0.040 11.766) 19.905 1.847 ( 4.389 10.558 4.772) 12.390 2.020 ( -2.694 4.245 -5.694) 7.596 2.160 ( -5.858 -5.814 -1.626) 8.412 2.175 ( 3.300 -9.174 0.389) 9.757 2.298 ( 6.772 13.311 -1.383) 14.999 2.457 ( -3.040 -0.794 -6.211) 6.961 2.544 ( -1.863 8.772 4.845) 10.193 2.644 ( -3.994 -1.914 -0.527) 4.460 2.801 ( -2.757 8.121 0.920) 8.626 2.882 ( 2.867 3.647 -8.010) 9.256 3.070 ( 1.739 5.034 -1.765) 5.611 3.081 ( -2.593 -4.269 1.212) 5.140 3.134 ( 3.045 0.009 -1.501) 3.395 3.210 ( 0.506 1.912 -2.100) 2.884 3.366 ( -1.479 1.980 2.333) 3.399 3.391 ( 0.787 0.401 -4.464) 4.551 3.435 ( -2.181 -1.366 2.566) 3.634 3.519 ( 2.777 -7.347 -5.399) 9.531 3.589 ( 3.834 1.083 -6.079) 7.268 3.607 ( -1.869 -0.785 -2.698) 3.375 3.878 ( 0.433 2.372 0.792) 2.538 3.995 ( -0.976 -10.686 5.600) 12.104 4.061 ( 0.550 10.338 -5.120) 11.550 4.106 ( -5.599 8.466 -3.861) 10.860 4.176 ( -2.683 -0.540 -6.182) 6.761 4.225 ( 1.669 -4.226 -6.576) 7.993 4.281 ( -1.390 3.380 -6.775) 7.698 4.304 ( -4.661 0.664 -1.377) 4.906 4.420 ( -3.117 15.299 -2.877) 15.876 4.551 ( 2.242 -1.753 -4.852) 5.625 4.663 ( 0.459 1.317 5.008) 5.199 4.707 ( -4.157 -1.881 1.710) 4.873 4.767 ( -2.305 -3.256 -1.814) 4.382 4.841 ( -3.445 -4.382 5.551) 7.866 4.879 ( 1.407 -1.092 3.021) 3.507 4.949 ( 0.301 -14.267 -0.656) 14.285 5.068 ( -1.057 0.542 1.878) 2.222 5.151 ( 3.171 -0.007 0.283) 3.184 5.264 ( -2.122 -3.018 2.941) 4.718 5.308 ( 2.432 -13.280 1.161) 13.550 5.387 ( -9.926 -1.408 3.721) 10.694 5.429 ( -4.508 -10.834 1.499) 11.830 5.595 ( 0.261 0.951 -1.321) 1.649 5.652 ( 4.514 -3.281 -0.733) 5.629 5.796 ( 0.240 3.126 5.801) 6.594 5.817 ( 2.237 6.512 5.045) 8.536 5.913 ( 0.808 -6.862 3.282) 7.649 5.992 ( 2.866 -9.061 3.737) 10.211 6.375 ( 1.989 2.711 -0.118) 3.365 6.401 ( -2.890 3.368 -0.587) 4.476 6.432 ( 3.880 -3.487 -0.819) 5.281 6.471 ( -1.396 -3.754 -1.261) 4.199 6.718 ( 0.346 10.284 1.499) 10.398 6.911 ( 0.314 -6.284 -5.008) 8.042 7.454 ( -6.388 10.651 8.663) 15.142 7.791 ( -6.461 -19.000 0.037) 20.069 8.148 ( 0.060 5.399 4.238) 6.864 8.219 ( 0.235 -1.963 1.827) 2.692 8.520 ( -1.019 21.280 0.865) 21.322 8.573 ( 1.317 25.983 -0.276) 26.018 8.775 ( -2.594 -0.656 1.429) 3.033 8.871 ( 4.315 -2.074 -0.731) 4.844 9.136 ( -3.844 1.725 3.933) 5.764 9.243 ( -2.775 -7.711 2.848) 8.676 9.620 ( 0.019 -5.257 -2.883) 5.996 9.644 ( 2.683 -2.450 -1.945) 4.121 9.729 ( 1.933 -6.651 -0.384) 6.937 9.794 ( 1.936 -7.340 1.160) 7.679 9.893 ( 0.007 4.033 4.181) 5.809 10.027 ( 0.728 -7.664 1.675) 7.879 10.335 ( -5.580 5.454 -0.182) 7.805 10.541 ( -8.841 -12.928 -4.334) 16.251 12.055 ( 3.936 5.372 -2.872) 7.252 12.095 ( 1.263 1.893 -5.277) 5.747 12.421 ( 2.492 4.958 6.561) 8.593 12.547 ( 7.263 -7.656 5.325) 11.821 12.905 ( 1.238 3.403 0.244) 3.629 12.987 ( 5.259 -5.093 -0.748) 7.359 13.440 ( -3.182 6.330 -6.169) 9.395 13.526 ( -5.425 -1.371 -8.685) 10.332 13.747 ( -1.343 7.373 3.090) 8.106 13.872 ( -4.035 -3.695 2.646) 6.078 14.401 ( -11.213 5.527 -4.081) 13.150 14.476 ( -8.597 -1.323 -1.457) 8.819 14.537 ( -5.389 0.502 1.583) 5.639 14.558 ( 4.355 -2.494 -0.659) 5.061 15.302 ( 0.506 2.921 -6.307) 6.969 15.319 ( 1.020 1.722 -6.923) 7.207 15.707 ( -6.692 11.240 7.585) 15.121 15.915 ( -5.417 -8.670 4.760) 11.277 16.071 ( 3.345 4.039 -0.942) 5.328 16.142 ( 0.030 -2.500 -2.326) 3.415 16.400 ( -1.187 -0.492 5.035) 5.197 16.415 ( -2.322 0.508 2.462) 3.422 16.576 ( 0.635 7.714 0.819) 7.784 16.843 ( 0.109 -15.825 -4.026) 16.330 17.212 ( 0.681 3.798 0.914) 3.965 17.306 ( 4.133 -5.155 -0.647) 6.638 18.100 ( -11.681 12.681 -4.069) 17.714 18.304 ( -8.145 -7.642 -3.316) 11.651 18.441 ( 1.895 0.318 0.127) 1.926 18.458 ( 2.121 -1.299 0.330) 2.509 18.658 ( 2.913 5.878 -5.612) 8.633 18.727 ( 2.228 -1.585 -3.489) 4.432 ======================= Grid point 65 (28/45) ======================= q-point: ( 0.25 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.481 ( 16.379 6.631 7.257) 19.103 1.596 ( 12.002 -3.239 5.433) 13.567 1.827 ( 3.481 14.760 -0.284) 15.168 1.896 ( 4.475 17.429 4.792) 18.621 2.025 ( -0.191 -2.242 -3.228) 3.935 2.140 ( 6.937 -1.592 2.465) 7.532 2.188 ( 12.798 -2.861 3.099) 13.475 2.259 ( 4.583 -15.076 3.089) 16.057 2.365 ( -0.740 6.253 0.440) 6.312 2.471 ( 7.411 5.270 4.465) 10.131 2.528 ( 0.619 -2.183 7.079) 7.434 2.658 ( 5.054 -7.222 0.921) 8.862 2.748 ( 0.482 9.538 -1.110) 9.615 2.930 ( 0.985 -3.896 -7.947) 8.906 2.980 ( -4.082 4.274 -4.158) 7.226 3.073 ( -3.352 9.177 -1.672) 9.912 3.179 ( -0.308 -7.221 -0.116) 7.228 3.223 ( -2.040 -0.861 -3.174) 3.870 3.318 ( 0.796 4.664 6.183) 7.785 3.384 ( 0.066 -1.798 4.247) 4.612 3.432 ( 2.060 6.854 2.064) 7.448 3.567 ( -0.247 6.264 -4.320) 7.613 3.573 ( 0.525 -4.824 -4.615) 6.697 3.685 ( 3.446 -2.241 -7.065) 8.174 3.911 ( -0.314 3.907 -3.177) 5.046 3.998 ( -0.860 1.816 2.973) 3.588 4.002 ( -0.640 0.362 0.930) 1.185 4.017 ( -2.306 4.301 -5.708) 7.509 4.115 ( -0.792 0.060 -6.259) 6.309 4.204 ( -4.969 -0.954 -1.493) 5.276 4.243 ( -1.182 -0.133 -3.573) 3.765 4.292 ( 0.937 -4.981 -8.178) 9.621 4.370 ( -0.682 11.173 -3.082) 11.610 4.497 ( -7.942 1.581 -4.593) 9.309 4.602 ( -4.944 3.222 -0.958) 5.978 4.673 ( 1.798 -3.026 -1.984) 4.040 4.702 ( -2.160 -3.513 1.079) 4.263 4.822 ( -1.856 0.169 5.920) 6.206 4.859 ( -0.803 -2.098 -1.371) 2.632 4.955 ( -0.349 -16.147 -0.118) 16.152 5.054 ( -1.303 5.673 3.529) 6.807 5.113 ( -5.796 4.145 2.696) 7.618 5.153 ( -8.704 -3.509 2.256) 9.652 5.243 ( 1.042 -1.270 5.174) 5.429 5.354 ( -1.235 -11.395 5.784) 12.839 5.384 ( 0.277 -12.043 2.058) 12.220 5.634 ( 3.330 8.293 -5.702) 10.601 5.710 ( -3.465 3.569 2.690) 5.655 5.821 ( 3.125 -4.488 2.103) 5.859 5.885 ( 2.579 -1.539 0.335) 3.022 5.916 ( 3.844 -1.332 2.260) 4.653 6.078 ( 3.853 -6.863 3.869) 8.770 6.284 ( -6.769 0.466 1.293) 6.908 6.376 ( -5.088 -5.625 0.330) 7.592 6.411 ( -0.533 3.128 -1.665) 3.583 6.501 ( 0.246 -5.293 -1.588) 5.532 6.736 ( 1.717 10.305 -0.308) 10.452 6.922 ( 1.000 -3.761 -5.482) 6.723 7.294 ( -7.878 7.825 7.439) 13.365 7.616 ( -9.432 -19.462 0.489) 21.633 8.168 ( 2.021 5.344 3.143) 6.520 8.245 ( 2.266 -2.124 1.077) 3.287 8.499 ( -0.977 21.268 1.947) 21.379 8.599 ( 1.100 28.251 -0.506) 28.277 8.690 ( -5.306 3.047 3.308) 6.956 8.973 ( 4.009 -5.871 -0.807) 7.155 9.001 ( -7.514 1.477 2.750) 8.137 9.187 ( -2.273 -12.800 1.289) 13.064 9.616 ( -0.077 -0.970 -0.620) 1.154 9.709 ( 2.555 0.972 -2.080) 3.435 9.783 ( 1.851 -2.606 -2.261) 3.915 9.826 ( 1.802 -7.702 -0.752) 7.945 9.891 ( 0.021 5.672 2.316) 6.127 10.051 ( 1.671 -8.490 -0.943) 8.704 10.243 ( -2.390 -4.366 2.878) 5.749 10.342 ( -8.899 -11.810 -1.157) 14.832 12.094 ( 0.189 5.304 -6.286) 8.227 12.151 ( 3.200 -0.462 -6.373) 7.146 12.478 ( 2.000 11.900 7.957) 14.454 12.677 ( 3.765 -8.407 6.250) 11.132 12.952 ( 3.023 9.549 -1.545) 10.134 13.141 ( 8.173 -9.359 -3.506) 12.910 13.359 ( -4.911 2.628 -4.732) 7.309 13.390 ( -5.451 -0.623 -4.358) 7.007 13.728 ( 0.465 3.299 2.859) 4.390 13.806 ( -1.229 -3.028 1.442) 3.572 14.116 ( -10.993 5.670 1.145) 12.422 14.243 ( -10.395 -6.446 0.386) 12.238 14.593 ( 4.986 3.276 -3.499) 6.916 14.660 ( 4.313 -3.071 -3.866) 6.556 15.262 ( -3.601 3.813 -1.709) 5.516 15.283 ( -3.132 1.361 -2.761) 4.392 15.502 ( -11.497 12.819 5.712) 18.142 15.732 ( -11.818 -8.768 3.418) 15.107 15.945 ( -15.078 3.724 -2.986) 15.816 16.028 ( -14.072 -4.242 -4.320) 15.320 16.355 ( 7.574 8.895 4.351) 12.467 16.550 ( 12.790 -9.822 5.298) 16.974 16.673 ( 7.690 13.352 -1.415) 15.473 16.984 ( 9.608 -17.115 -5.424) 20.363 17.229 ( 0.847 7.336 0.301) 7.391 17.410 ( 4.740 -10.194 0.248) 11.245 17.829 ( -13.410 14.082 -1.694) 19.520 18.087 ( -11.907 -11.395 -1.000) 16.511 18.491 ( 2.643 1.209 0.158) 2.911 18.514 ( 2.934 -0.942 0.554) 3.131 18.696 ( 0.601 5.179 -1.505) 5.427 18.752 ( -0.005 -0.863 -1.292) 1.553 ======================= Grid point 66 (29/45) ======================= q-point: ( 0.38 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.787 ( 10.524 5.211 5.059) 12.787 1.858 ( 11.341 0.226 4.526) 12.213 1.904 ( 4.348 7.322 -1.403) 8.631 1.954 ( 2.362 12.103 0.718) 12.353 2.047 ( 1.677 -2.879 -0.605) 3.386 2.207 ( -0.095 -7.944 -1.207) 8.036 2.272 ( 0.783 6.072 8.571) 10.533 2.331 ( -1.427 1.131 1.545) 2.388 2.437 ( 7.347 -0.562 -1.215) 7.467 2.513 ( 0.773 3.010 3.150) 4.425 2.680 ( -0.414 2.710 -1.284) 3.027 2.709 ( 3.720 -5.310 5.645) 8.597 2.864 ( 4.752 -0.216 -2.213) 5.247 2.966 ( 6.573 -5.724 -1.568) 8.856 3.000 ( 3.201 7.240 -3.873) 8.813 3.010 ( -0.347 0.892 -2.510) 2.686 3.065 ( -5.260 -4.548 -0.662) 6.985 3.213 ( 1.651 -4.823 2.725) 5.780 3.293 ( -2.872 3.301 3.825) 5.811 3.376 ( -2.057 -4.500 2.655) 5.615 3.511 ( 1.658 5.623 -8.993) 10.735 3.551 ( 0.061 7.980 -7.030) 10.636 3.677 ( 5.267 -0.061 -3.674) 6.422 3.710 ( -0.223 -2.427 -6.463) 6.907 3.830 ( -1.567 8.108 -1.674) 8.426 3.897 ( -4.715 4.323 -2.558) 6.889 3.985 ( -2.396 1.443 2.218) 3.570 4.030 ( -7.281 -0.862 -1.658) 7.517 4.146 ( -0.249 1.465 -1.588) 2.175 4.153 ( 5.127 1.763 1.148) 5.542 4.223 ( 2.878 1.589 -0.435) 3.316 4.302 ( -1.882 -2.667 -3.892) 5.079 4.343 ( 0.060 -2.637 -2.605) 3.707 4.380 ( -1.035 -7.573 -2.673) 8.097 4.587 ( 2.222 9.142 -0.455) 9.420 4.650 ( -1.283 3.613 2.055) 4.350 4.708 ( 0.331 -3.557 -0.175) 3.576 4.732 ( -2.932 2.831 2.917) 5.012 4.875 ( -1.212 -5.351 -1.161) 5.608 4.916 ( -3.320 -6.203 -1.540) 7.202 4.946 ( -2.712 2.071 -0.255) 3.422 5.044 ( -2.062 -6.240 1.187) 6.678 5.073 ( -1.538 2.538 4.537) 5.422 5.208 ( -6.550 -6.956 4.755) 10.672 5.300 ( -0.169 3.632 5.217) 6.359 5.443 ( 4.695 -11.776 5.171) 13.692 5.552 ( -8.846 7.459 3.321) 12.038 5.707 ( -2.788 -2.288 0.647) 3.664 5.784 ( 1.527 5.708 0.591) 5.938 5.971 ( -3.284 9.088 1.409) 9.765 6.030 ( 5.359 -9.806 -4.969) 12.230 6.100 ( 3.477 4.600 1.093) 5.869 6.199 ( -3.229 -11.369 -2.336) 12.047 6.284 ( -0.129 -6.731 1.885) 6.991 6.368 ( -3.131 2.454 -3.468) 5.278 6.472 ( -2.358 -6.130 -3.397) 7.394 6.788 ( 2.679 9.263 -2.045) 9.857 6.962 ( 2.586 1.756 -3.207) 4.478 7.148 ( -5.485 -0.194 3.971) 6.774 7.425 ( -7.814 -18.425 2.582) 20.180 8.230 ( 3.413 6.183 1.550) 7.231 8.312 ( 3.897 -1.307 1.393) 4.340 8.475 ( -1.391 16.964 3.176) 17.315 8.553 ( -6.290 6.995 4.254) 10.324 8.633 ( 1.398 26.658 0.396) 26.697 8.824 ( -7.433 8.382 2.503) 11.479 9.055 ( 2.613 -11.956 -1.682) 12.353 9.154 ( -0.817 -17.453 0.762) 17.488 9.623 ( 0.781 4.180 1.518) 4.515 9.707 ( -2.090 6.834 -0.491) 7.163 9.815 ( 1.778 0.516 -0.723) 1.988 9.860 ( -0.271 -9.001 1.927) 9.209 9.925 ( 4.113 1.813 -3.067) 5.442 10.094 ( 1.695 -9.217 -2.957) 9.827 10.177 ( -5.817 -9.234 -0.878) 10.949 10.226 ( -0.504 -11.726 2.151) 11.932 12.095 ( 0.215 7.365 -8.153) 10.990 12.212 ( 2.646 -4.325 -9.776) 11.012 12.486 ( -1.058 13.555 6.682) 15.149 12.688 ( -2.146 -6.778 3.779) 8.051 13.008 ( 1.919 15.187 -2.692) 15.542 13.211 ( -4.756 6.781 -1.412) 8.402 13.291 ( 3.879 -10.507 -1.770) 11.339 13.372 ( 1.438 -9.675 2.378) 10.066 13.788 ( 4.521 0.479 1.699) 4.854 13.827 ( 2.843 -2.942 0.534) 4.126 13.954 ( -4.768 2.281 2.408) 5.808 14.060 ( -7.104 -7.761 1.269) 10.598 14.692 ( 3.644 3.517 -8.007) 9.474 14.748 ( 4.548 -2.128 -7.242) 8.813 15.191 ( -3.768 3.702 -2.329) 5.773 15.226 ( -1.545 1.746 -3.046) 3.836 15.301 ( -4.451 9.006 6.395) 11.909 15.455 ( -12.302 -3.900 5.143) 13.892 15.616 ( -14.451 2.459 -0.586) 14.671 15.694 ( -14.829 -3.699 0.147) 15.284 16.594 ( 11.744 12.489 -0.074) 17.143 16.836 ( 8.401 9.893 -0.082) 12.979 16.865 ( 13.581 -8.624 1.577) 16.165 17.165 ( 6.729 -17.592 -2.592) 19.013 17.242 ( 0.681 11.547 0.264) 11.570 17.467 ( -2.293 -2.405 -1.382) 3.599 17.566 ( -8.014 2.773 1.678) 8.644 17.815 ( -13.319 -13.489 0.291) 18.959 18.548 ( 2.633 2.201 -0.712) 3.505 18.576 ( 2.827 -0.621 -0.269) 2.907 18.688 ( -1.133 4.116 0.152) 4.271 18.729 ( -1.958 -0.230 -0.031) 1.971 ======================= Grid point 67 (30/45) ======================= q-point: (-0.50 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.887 ( -0.000 9.403 2.173) 9.651 1.954 ( 0.000 10.003 2.630) 10.343 1.983 ( 0.000 2.497 1.536) 2.932 2.045 ( -0.000 -5.706 1.054) 5.803 2.049 ( 0.000 1.089 -0.165) 1.101 2.218 ( 0.000 -9.427 -0.285) 9.431 2.231 ( -0.000 7.584 8.679) 11.526 2.324 ( 0.000 2.517 1.973) 3.198 2.524 ( 0.000 1.752 -2.982) 3.458 2.587 ( -0.000 -6.897 2.235) 7.250 2.598 ( 0.000 7.657 4.011) 8.644 2.713 ( 0.000 2.361 1.353) 2.721 2.928 ( 0.000 0.872 -4.795) 4.874 2.949 ( 0.000 0.543 -2.813) 2.865 3.010 ( 0.000 -7.259 -1.514) 7.416 3.056 ( 0.000 -3.304 -1.613) 3.676 3.141 ( 0.000 2.571 -0.278) 2.586 3.257 ( 0.000 5.791 3.093) 6.565 3.261 ( -0.000 -5.401 -3.747) 6.573 3.322 ( 0.000 -2.501 -0.266) 2.515 3.521 ( 0.000 6.162 -7.455) 9.672 3.596 ( -0.000 -1.781 -8.632) 8.814 3.615 ( 0.000 11.155 -6.817) 13.073 3.765 ( -0.000 -2.204 -0.986) 2.414 3.779 ( 0.000 -0.035 -0.114) 0.119 3.833 ( 0.000 12.552 1.965) 12.705 3.891 ( 0.000 -7.373 -6.885) 10.088 4.087 ( 0.000 -5.985 1.784) 6.245 4.103 ( -0.000 4.330 0.764) 4.396 4.193 ( 0.000 4.600 2.920) 5.449 4.233 ( 0.000 -9.291 2.649) 9.662 4.280 ( 0.000 0.037 1.050) 1.051 4.412 ( 0.000 -5.993 0.265) 5.999 4.423 ( 0.000 -2.728 -2.938) 4.009 4.505 ( 0.000 10.575 1.297) 10.654 4.659 ( 0.000 -3.802 5.185) 6.430 4.740 ( 0.000 1.218 -4.435) 4.600 4.791 ( 0.000 7.053 -2.379) 7.444 4.815 ( -0.000 -1.701 -0.732) 1.852 4.862 ( -0.000 3.805 -2.127) 4.359 4.930 ( 0.000 -5.269 -3.195) 6.162 5.026 ( 0.000 2.900 4.340) 5.219 5.034 ( 0.000 -9.062 0.443) 9.073 5.097 ( 0.000 -3.794 6.150) 7.226 5.341 ( 0.000 5.578 3.532) 6.602 5.392 ( -0.000 10.013 6.712) 12.054 5.547 ( 0.000 -13.906 4.597) 14.646 5.604 ( -0.000 -10.037 6.399) 11.903 5.858 ( 0.000 13.568 -1.580) 13.659 5.873 ( -0.000 9.890 0.536) 9.905 6.074 ( 0.000 -10.108 -1.597) 10.233 6.157 ( 0.000 -11.718 -6.362) 13.333 6.223 ( 0.000 3.939 2.652) 4.749 6.228 ( -0.000 7.924 -5.962) 9.916 6.370 ( 0.000 -6.214 -1.029) 6.298 6.424 ( 0.000 -11.440 -5.010) 12.489 6.822 ( 0.000 9.705 -3.721) 10.394 7.002 ( 0.000 14.821 5.819) 15.922 7.083 ( 0.000 -15.459 -6.283) 16.687 7.330 ( 0.000 -17.677 5.518) 18.518 8.278 ( 0.000 7.761 -0.683) 7.791 8.387 ( 0.000 -1.721 1.345) 2.184 8.447 ( -0.000 12.490 4.498) 13.275 8.454 ( 0.000 7.097 6.915) 9.909 8.666 ( 0.000 24.639 -0.414) 24.643 8.723 ( 0.000 15.314 2.471) 15.512 9.083 ( 0.000 -14.157 -1.950) 14.291 9.147 ( 0.000 -18.910 0.707) 18.923 9.641 ( -0.000 8.605 0.992) 8.662 9.672 ( 0.000 6.226 2.183) 6.598 9.840 ( 0.000 -0.791 0.680) 1.043 9.848 ( 0.000 -3.701 1.043) 3.846 10.010 ( 0.000 -7.698 -3.297) 8.374 10.058 ( -0.000 -2.589 -1.954) 3.243 10.136 ( 0.000 -11.395 -2.782) 11.730 10.223 ( 0.000 -12.919 0.706) 12.939 12.101 ( 0.000 8.486 -9.541) 12.769 12.247 ( 0.000 -6.301 -12.632) 14.116 12.465 ( 0.000 12.867 6.205) 14.285 12.649 ( 0.000 -5.707 3.938) 6.934 13.030 ( 0.000 16.093 -4.017) 16.587 13.153 ( 0.000 12.469 1.345) 12.541 13.347 ( -0.000 -15.369 1.543) 15.446 13.385 ( 0.000 -10.553 3.215) 11.032 13.847 ( 0.000 0.170 0.344) 0.384 13.900 ( 0.000 -0.173 2.611) 2.617 13.909 ( 0.000 -6.510 0.458) 6.526 13.945 ( 0.000 -4.469 2.017) 4.903 14.732 ( 0.000 5.682 -10.071) 11.563 14.819 ( 0.000 -3.345 -11.004) 11.502 15.113 ( 0.000 5.620 -1.487) 5.814 15.236 ( 0.000 -5.238 -5.138) 7.338 15.273 ( 0.000 7.599 8.170) 11.158 15.365 ( 0.000 -0.432 4.216) 4.238 15.419 ( -0.000 3.854 2.406) 4.543 15.477 ( -0.000 -2.024 2.678) 3.356 16.738 ( 0.000 13.477 -4.298) 14.146 16.954 ( 0.000 15.263 4.609) 15.943 17.039 ( 0.000 -16.206 -3.942) 16.679 17.223 ( 0.000 -4.251 2.169) 4.773 17.308 ( -0.000 13.161 -0.017) 13.161 17.318 ( 0.000 3.129 1.707) 3.565 17.573 ( -0.000 -15.301 -0.401) 15.306 17.593 ( 0.000 -15.075 0.289) 15.078 18.585 ( 0.000 2.903 -2.018) 3.535 18.617 ( 0.000 -0.544 -1.779) 1.860 18.668 ( 0.000 3.245 1.384) 3.528 18.696 ( 0.000 0.231 1.388) 1.408 ======================= Grid point 90 (31/45) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.877 ( 0.000 0.000 15.118) 15.118 1.061 ( 0.000 0.000 1.828) 1.828 1.245 ( 0.000 0.000 21.785) 21.785 1.611 ( 0.000 0.000 10.701) 10.701 1.768 ( 0.000 0.000 -22.221) 22.221 1.826 ( 0.000 0.000 -7.937) 7.937 2.045 ( 0.000 0.000 17.764) 17.764 2.046 ( 0.000 0.000 36.925) 36.925 2.292 ( 0.000 0.000 5.154) 5.154 2.358 ( 0.000 0.000 -2.648) 2.648 2.430 ( 0.000 0.000 -4.656) 4.656 2.489 ( 0.000 0.000 -9.041) 9.041 2.542 ( 0.000 0.000 -6.943) 6.943 2.847 ( 0.000 0.000 -12.511) 12.511 3.028 ( 0.000 0.000 -3.855) 3.855 3.132 ( 0.000 0.000 4.574) 4.574 3.159 ( 0.000 0.000 1.304) 1.304 3.229 ( 0.000 0.000 4.935) 4.935 3.230 ( 0.000 0.000 -27.671) 27.671 3.296 ( 0.000 0.000 6.118) 6.118 3.362 ( 0.000 0.000 -7.707) 7.707 3.420 ( 0.000 0.000 13.128) 13.128 3.434 ( 0.000 0.000 -5.447) 5.447 3.676 ( 0.000 0.000 0.880) 0.880 3.701 ( 0.000 0.000 -0.108) 0.108 3.754 ( 0.000 0.000 -10.379) 10.379 3.878 ( 0.000 0.000 7.394) 7.394 3.981 ( 0.000 0.000 3.712) 3.712 4.036 ( 0.000 0.000 -2.104) 2.104 4.186 ( 0.000 0.000 -12.152) 12.152 4.301 ( 0.000 0.000 4.494) 4.494 4.433 ( 0.000 0.000 -7.465) 7.465 4.664 ( 0.000 0.000 0.724) 0.724 4.678 ( 0.000 0.000 1.665) 1.665 4.705 ( 0.000 0.000 0.209) 0.209 4.747 ( 0.000 0.000 -6.316) 6.316 4.805 ( 0.000 0.000 0.611) 0.611 4.868 ( 0.000 0.000 -3.031) 3.031 5.041 ( 0.000 0.000 9.801) 9.801 5.128 ( 0.000 0.000 0.027) 0.027 5.224 ( 0.000 0.000 8.525) 8.525 5.295 ( 0.000 0.000 13.395) 13.395 5.390 ( 0.000 0.000 3.133) 3.133 5.444 ( 0.000 0.000 -2.214) 2.214 5.458 ( 0.000 0.000 -8.118) 8.118 5.587 ( 0.000 0.000 -9.211) 9.211 5.848 ( 0.000 0.000 7.071) 7.071 5.975 ( 0.000 0.000 4.001) 4.001 5.980 ( 0.000 0.000 -5.172) 5.172 6.047 ( 0.000 0.000 -2.659) 2.659 6.209 ( 0.000 0.000 1.118) 1.118 6.229 ( 0.000 0.000 -1.060) 1.060 6.237 ( 0.000 0.000 1.531) 1.531 6.274 ( 0.000 0.000 -1.432) 1.432 6.496 ( 0.000 0.000 5.006) 5.006 6.635 ( 0.000 0.000 -8.107) 8.107 6.975 ( 0.000 0.000 0.590) 0.590 6.988 ( 0.000 0.000 -0.602) 0.602 7.322 ( 0.000 0.000 1.045) 1.045 7.336 ( 0.000 0.000 -0.350) 0.350 8.035 ( 0.000 0.000 10.260) 10.260 8.164 ( 0.000 0.000 14.281) 14.281 8.197 ( 0.000 0.000 -4.670) 4.670 8.416 ( 0.000 0.000 -9.398) 9.398 8.787 ( 0.000 0.000 6.325) 6.325 8.948 ( 0.000 0.000 -8.180) 8.180 8.968 ( 0.000 0.000 1.305) 1.305 9.001 ( 0.000 0.000 -1.346) 1.346 9.748 ( 0.000 0.000 1.516) 1.516 9.818 ( 0.000 0.000 -4.307) 4.307 10.014 ( 0.000 0.000 10.351) 10.351 10.047 ( 0.000 0.000 -0.029) 0.029 10.050 ( 0.000 0.000 -0.157) 0.157 10.174 ( 0.000 0.000 -3.926) 3.926 10.959 ( 0.000 0.000 -0.739) 0.739 10.993 ( 0.000 0.000 -3.521) 3.521 11.632 ( 0.000 0.000 2.543) 2.543 11.683 ( 0.000 0.000 -2.242) 2.242 12.686 ( 0.000 0.000 3.863) 3.863 12.772 ( 0.000 0.000 -4.006) 4.006 12.991 ( 0.000 0.000 4.155) 4.155 13.059 ( 0.000 0.000 5.411) 5.411 13.081 ( 0.000 0.000 -4.042) 4.042 13.175 ( 0.000 0.000 -5.206) 5.206 13.324 ( 0.000 0.000 6.628) 6.628 13.513 ( 0.000 0.000 -10.957) 10.957 14.388 ( 0.000 0.000 2.244) 2.244 14.433 ( 0.000 0.000 -1.843) 1.843 14.626 ( 0.000 0.000 4.388) 4.388 14.748 ( 0.000 0.000 -7.094) 7.094 14.972 ( 0.000 0.000 11.085) 11.085 15.172 ( 0.000 0.000 -7.555) 7.555 15.642 ( 0.000 0.000 9.766) 9.766 15.853 ( 0.000 0.000 -10.218) 10.218 15.994 ( 0.000 0.000 2.567) 2.567 16.051 ( 0.000 0.000 -2.629) 2.629 16.489 ( 0.000 0.000 1.590) 1.590 16.503 ( 0.000 0.000 0.662) 0.662 17.198 ( 0.000 0.000 4.111) 4.111 17.271 ( 0.000 0.000 -2.746) 2.746 17.324 ( 0.000 0.000 4.392) 4.392 17.401 ( 0.000 0.000 -2.612) 2.612 17.500 ( 0.000 0.000 8.603) 8.603 17.704 ( 0.000 0.000 -9.787) 9.787 18.443 ( 0.000 0.000 0.406) 0.406 18.456 ( 0.000 0.000 -0.799) 0.799 18.621 ( 0.000 0.000 2.332) 2.332 18.675 ( 0.000 0.000 -2.679) 2.679 ======================= Grid point 91 (32/45) ======================= q-point: ( 0.12 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( 12.754 0.000 12.953) 18.178 1.207 ( 12.461 0.000 -1.510) 12.552 1.337 ( 9.335 0.000 21.969) 23.870 1.642 ( 1.811 0.000 7.821) 8.028 1.822 ( 1.076 0.000 -6.224) 6.317 1.830 ( 8.743 0.000 -19.310) 21.197 2.160 ( 7.231 0.000 12.086) 14.084 2.241 ( 5.999 0.000 8.347) 10.279 2.279 ( -0.249 0.000 6.341) 6.346 2.385 ( 2.173 0.000 -4.169) 4.701 2.387 ( -3.265 0.000 -0.685) 3.336 2.467 ( 9.477 0.000 14.994) 17.738 2.611 ( 3.515 0.000 -3.780) 5.162 2.929 ( 4.466 0.000 -4.569) 6.389 2.994 ( -3.027 0.000 -2.621) 4.004 3.071 ( -3.599 0.000 -1.883) 4.062 3.139 ( -0.463 0.000 -6.494) 6.511 3.146 ( 3.110 0.000 -4.018) 5.081 3.274 ( -3.942 0.000 10.401) 11.123 3.380 ( 4.260 0.000 0.735) 4.323 3.421 ( 4.827 0.000 -5.351) 7.206 3.501 ( 10.006 0.000 -14.816) 17.879 3.540 ( 5.487 0.000 0.945) 5.568 3.633 ( -3.200 0.000 -3.325) 4.615 3.699 ( -4.153 0.000 2.925) 5.079 3.711 ( 0.723 0.000 -0.583) 0.928 3.859 ( -0.744 0.000 -2.057) 2.187 3.986 ( 0.245 0.000 1.545) 1.565 4.006 ( -2.993 0.000 -2.974) 4.219 4.064 ( -7.565 0.000 -9.369) 12.042 4.266 ( -3.905 0.000 5.331) 6.608 4.431 ( -5.613 0.000 -9.386) 10.936 4.515 ( -8.949 0.000 4.539) 10.034 4.583 ( -5.940 0.000 -1.318) 6.084 4.641 ( -3.076 0.000 -0.207) 3.083 4.700 ( -3.461 0.000 -3.505) 4.926 4.866 ( 1.604 0.000 4.555) 4.830 4.951 ( -0.142 0.000 -3.108) 3.111 5.044 ( -0.026 0.000 8.073) 8.073 5.086 ( -2.209 0.000 1.199) 2.514 5.107 ( -5.568 0.000 3.150) 6.397 5.258 ( -7.997 0.000 -2.238) 8.304 5.272 ( -1.887 0.000 4.372) 4.762 5.420 ( -2.753 0.000 -5.150) 5.839 5.454 ( -1.683 0.000 8.225) 8.396 5.644 ( 1.483 0.000 -7.445) 7.591 5.765 ( -4.486 0.000 4.266) 6.190 5.804 ( -4.655 0.000 1.046) 4.771 6.037 ( -1.453 0.000 1.780) 2.298 6.084 ( 0.846 0.000 -2.717) 2.845 6.228 ( 0.392 0.000 3.261) 3.285 6.296 ( 3.456 0.000 -2.186) 4.089 6.304 ( 4.994 0.000 1.698) 5.275 6.352 ( 4.902 0.000 -3.331) 5.926 6.495 ( 0.271 0.000 4.579) 4.587 6.616 ( -1.438 0.000 -6.848) 6.997 6.968 ( -0.829 0.000 0.191) 0.850 6.971 ( -1.831 0.000 0.165) 1.838 7.352 ( 2.506 0.000 0.912) 2.666 7.367 ( 2.761 0.000 -0.447) 2.797 7.956 ( -6.202 0.000 9.044) 10.966 8.073 ( -6.087 0.000 1.749) 6.334 8.220 ( 0.650 0.000 5.333) 5.372 8.405 ( -2.020 0.000 -8.499) 8.735 8.783 ( -0.146 0.000 4.501) 4.504 8.843 ( -7.889 0.000 0.166) 7.890 9.019 ( 1.277 0.000 -0.186) 1.290 9.038 ( 4.364 0.000 -3.145) 5.379 9.730 ( -1.534 0.000 1.512) 2.154 9.787 ( -2.680 0.000 -2.367) 3.576 9.934 ( -2.785 0.000 4.982) 5.707 10.001 ( -3.410 0.000 -1.461) 3.710 10.102 ( 2.043 0.000 2.312) 3.085 10.190 ( 1.076 0.000 -3.653) 3.808 10.852 ( -8.241 0.000 0.022) 8.241 10.877 ( -8.379 0.000 -1.220) 8.467 11.690 ( 5.044 0.000 3.493) 6.135 11.769 ( 7.295 0.000 -3.733) 8.195 12.532 ( -9.938 0.000 9.595) 13.814 12.716 ( -5.853 0.000 -7.315) 9.369 12.959 ( -1.439 0.000 4.322) 4.555 13.076 ( 2.745 0.000 -6.197) 6.778 13.280 ( 4.128 0.000 3.301) 5.286 13.321 ( 13.818 0.000 -1.103) 13.862 13.379 ( 8.980 0.000 0.060) 8.980 13.461 ( -2.760 0.000 -7.485) 7.978 14.392 ( 0.484 0.000 4.027) 4.056 14.447 ( 1.630 0.000 -1.435) 2.171 14.591 ( -10.605 0.000 3.322) 11.113 14.618 ( -2.095 0.000 -0.415) 2.135 15.055 ( 3.396 0.000 -0.618) 3.452 15.114 ( -4.499 0.000 -4.291) 6.217 15.633 ( -2.940 0.000 8.819) 9.296 15.826 ( -3.947 0.000 -9.380) 10.177 16.007 ( 1.111 0.000 1.828) 2.139 16.049 ( -0.358 0.000 -1.953) 1.986 16.486 ( -3.686 0.000 5.144) 6.328 16.546 ( 1.949 0.000 -0.162) 1.955 16.856 ( -16.517 0.000 2.318) 16.679 16.940 ( -4.915 0.000 -5.843) 7.635 17.311 ( -5.370 0.000 9.763) 11.142 17.514 ( -3.942 0.000 -8.468) 9.340 17.823 ( 15.516 0.000 1.007) 15.549 17.855 ( 13.865 0.000 -2.428) 14.076 18.466 ( 1.597 0.000 0.149) 1.604 18.470 ( 0.959 0.000 -0.302) 1.005 18.611 ( -0.773 0.000 2.894) 2.995 18.675 ( -0.011 0.000 -3.005) 3.005 ======================= Grid point 92 (33/45) ======================= q-point: ( 0.25 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.343 ( 15.682 0.000 10.312) 18.769 1.498 ( 13.775 0.000 -2.002) 13.920 1.641 ( 17.423 0.000 12.488) 21.436 1.726 ( 6.604 0.000 3.703) 7.571 1.882 ( 4.759 0.000 2.973) 5.611 2.103 ( 14.982 0.000 -13.539) 20.193 2.201 ( -2.124 0.000 -1.460) 2.577 2.218 ( -2.854 0.000 -4.997) 5.754 2.250 ( -2.649 0.000 -0.884) 2.792 2.360 ( -1.178 0.000 -7.946) 8.033 2.441 ( 7.598 0.000 14.689) 16.538 2.615 ( -1.756 0.000 -1.707) 2.449 2.912 ( 8.603 0.000 7.875) 11.664 2.936 ( -2.389 0.000 -2.209) 3.254 3.001 ( 9.957 0.000 5.004) 11.143 3.039 ( -0.043 0.000 4.080) 4.080 3.166 ( -1.274 0.000 13.833) 13.891 3.206 ( 3.699 0.000 0.248) 3.708 3.282 ( 10.750 0.000 -6.293) 12.457 3.460 ( -4.768 0.000 -5.879) 7.570 3.479 ( 3.416 0.000 -0.688) 3.484 3.510 ( 0.196 0.000 -1.038) 1.056 3.580 ( -6.520 0.000 5.200) 8.339 3.648 ( 4.305 0.000 0.379) 4.321 3.703 ( -2.781 0.000 -0.245) 2.792 3.805 ( 9.572 0.000 -8.979) 13.124 3.862 ( -6.142 0.000 -7.424) 9.635 3.881 ( 5.442 0.000 -9.800) 11.210 4.019 ( 4.796 0.000 -5.196) 7.071 4.029 ( 2.556 0.000 -3.912) 4.673 4.146 ( -5.942 0.000 2.376) 6.400 4.219 ( -10.178 0.000 -3.619) 10.802 4.337 ( -7.936 0.000 7.361) 10.825 4.472 ( -9.201 0.000 -5.013) 10.478 4.566 ( -1.238 0.000 -0.655) 1.401 4.587 ( -5.172 0.000 -1.837) 5.489 4.836 ( -6.571 0.000 2.175) 6.922 4.845 ( -2.066 0.000 1.365) 2.476 5.010 ( -3.578 0.000 1.739) 3.979 5.049 ( -10.175 0.000 -0.149) 10.176 5.087 ( 1.737 0.000 2.359) 2.929 5.115 ( 2.290 0.000 -2.089) 3.100 5.271 ( 0.746 0.000 4.429) 4.491 5.367 ( -1.328 0.000 -5.457) 5.617 5.385 ( -4.859 0.000 8.670) 9.938 5.539 ( -10.538 0.000 -4.895) 11.619 5.715 ( -0.399 0.000 3.426) 3.450 5.767 ( -0.162 0.000 -0.469) 0.497 6.019 ( -1.907 0.000 2.396) 3.063 6.061 ( -3.726 0.000 -1.665) 4.081 6.147 ( -8.839 0.000 5.186) 10.248 6.245 ( -8.355 0.000 -3.744) 9.155 6.395 ( 3.560 0.000 2.108) 4.137 6.435 ( 2.279 0.000 -1.878) 2.953 6.540 ( 4.314 0.000 2.814) 5.150 6.606 ( 1.675 0.000 -3.344) 3.741 6.920 ( -2.366 0.000 0.395) 2.399 6.937 ( -1.959 0.000 -1.222) 2.309 7.416 ( 3.426 0.000 1.494) 3.737 7.440 ( 3.757 0.000 -0.770) 3.836 7.824 ( -5.564 0.000 6.875) 8.844 7.935 ( -6.810 0.000 -2.954) 7.423 8.241 ( 1.895 0.000 3.889) 4.326 8.332 ( -3.877 0.000 -4.015) 5.582 8.652 ( -9.204 0.000 6.683) 11.375 8.748 ( -4.067 0.000 -2.388) 4.716 9.063 ( 3.268 0.000 3.142) 4.533 9.127 ( 3.720 0.000 -2.995) 4.776 9.702 ( -0.615 0.000 1.901) 1.998 9.744 ( -0.954 0.000 -0.542) 1.097 9.905 ( -0.557 0.000 2.043) 2.118 9.944 ( -1.828 0.000 -1.295) 2.240 10.145 ( 2.421 0.000 0.066) 2.422 10.215 ( 1.350 0.000 -4.452) 4.652 10.682 ( -7.108 0.000 1.338) 7.233 10.713 ( -6.750 0.000 -0.547) 6.772 11.821 ( 6.740 0.000 5.287) 8.566 11.951 ( 9.057 0.000 -6.509) 11.154 12.329 ( -8.933 0.000 10.357) 13.677 12.556 ( -8.292 0.000 -10.171) 13.122 12.890 ( -5.324 0.000 4.650) 7.069 13.046 ( -6.665 0.000 -9.967) 11.991 13.403 ( 8.711 0.000 4.583) 9.843 13.498 ( 8.883 0.000 -3.956) 9.724 13.603 ( 10.922 0.000 0.112) 10.922 13.620 ( 11.373 0.000 -1.094) 11.425 14.330 ( -9.081 0.000 9.721) 13.302 14.463 ( 2.184 0.000 2.092) 3.024 14.480 ( -6.040 0.000 -3.860) 7.168 14.537 ( 2.718 0.000 -5.862) 6.461 15.025 ( -3.584 0.000 1.739) 3.984 15.078 ( -0.408 0.000 -3.906) 3.927 15.457 ( -12.771 0.000 8.476) 15.328 15.627 ( -14.438 0.000 -7.252) 16.157 15.988 ( -7.633 0.000 1.400) 7.760 16.018 ( -3.443 0.000 -1.777) 3.875 16.372 ( -8.940 0.000 1.656) 9.092 16.387 ( -0.771 0.000 0.227) 0.804 16.893 ( 12.850 0.000 6.962) 14.615 17.061 ( 9.527 0.000 -9.237) 13.270 17.198 ( -4.281 0.000 7.598) 8.721 17.381 ( -5.173 0.000 -9.054) 10.427 18.052 ( 6.027 0.000 0.645) 6.061 18.058 ( 4.467 0.000 0.277) 4.476 18.480 ( -0.182 0.000 -0.015) 0.183 18.482 ( -0.428 0.000 -0.195) 0.470 18.599 ( -0.031 0.000 3.420) 3.420 18.670 ( -0.622 0.000 -3.058) 3.120 ======================= Grid point 93 (34/45) ======================= q-point: ( 0.38 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.640 ( 11.401 0.000 8.239) 14.066 1.771 ( 11.381 0.000 -1.158) 11.440 1.845 ( 0.773 0.000 4.020) 4.094 1.902 ( 9.090 0.000 3.914) 9.897 2.100 ( -4.553 0.000 -4.761) 6.588 2.111 ( 13.591 0.000 2.279) 13.781 2.215 ( 4.585 0.000 4.196) 6.215 2.251 ( 2.309 0.000 1.841) 2.953 2.342 ( -0.952 0.000 -3.375) 3.507 2.422 ( 9.501 0.000 -3.273) 10.049 2.546 ( -3.032 0.000 1.540) 3.401 2.579 ( 7.914 0.000 -1.533) 8.061 2.834 ( -7.642 0.000 2.640) 8.085 2.935 ( -1.354 0.000 -4.848) 5.033 3.012 ( -1.971 0.000 7.549) 7.802 3.046 ( -0.476 0.000 2.968) 3.006 3.226 ( -2.586 0.000 -3.876) 4.660 3.229 ( -1.383 0.000 -6.581) 6.725 3.353 ( -6.587 0.000 3.209) 7.327 3.423 ( 0.715 0.000 3.571) 3.642 3.449 ( -7.029 0.000 -5.341) 8.828 3.511 ( -0.964 0.000 1.308) 1.625 3.575 ( 2.333 0.000 -3.595) 4.286 3.613 ( 2.896 0.000 -10.294) 10.693 3.833 ( 3.704 0.000 2.322) 4.372 3.874 ( 1.457 0.000 -1.015) 1.776 3.933 ( 16.263 0.000 9.190) 18.679 3.991 ( 1.170 0.000 0.176) 1.184 4.044 ( -1.038 0.000 1.334) 1.690 4.068 ( 0.522 0.000 1.185) 1.295 4.105 ( 2.801 0.000 -4.065) 4.937 4.158 ( -2.984 0.000 2.173) 3.692 4.287 ( -5.995 0.000 -2.576) 6.525 4.357 ( 15.992 0.000 -12.624) 20.374 4.546 ( 1.604 0.000 0.500) 1.680 4.578 ( 2.611 0.000 -1.855) 3.203 4.697 ( -5.857 0.000 5.626) 8.122 4.778 ( -4.850 0.000 -1.739) 5.152 4.887 ( -4.967 0.000 0.318) 4.978 4.915 ( -5.198 0.000 -2.087) 5.601 5.120 ( 1.310 0.000 2.977) 3.252 5.154 ( 1.233 0.000 -0.965) 1.566 5.238 ( -4.634 0.000 5.731) 7.370 5.279 ( -11.033 0.000 0.361) 11.039 5.305 ( -1.533 0.000 1.360) 2.049 5.366 ( -0.853 0.000 -3.830) 3.924 5.732 ( 1.730 0.000 1.829) 2.517 5.746 ( -3.500 0.000 2.866) 4.524 5.824 ( -15.815 0.000 3.660) 16.233 5.886 ( -10.622 0.000 -3.899) 11.315 5.969 ( -4.993 0.000 0.697) 5.041 6.036 ( -8.694 0.000 -5.055) 10.056 6.477 ( 3.557 0.000 2.170) 4.167 6.479 ( 2.425 0.000 1.502) 2.853 6.641 ( 4.369 0.000 1.876) 4.755 6.672 ( 3.111 0.000 -0.898) 3.238 6.886 ( -0.823 0.000 -1.391) 1.616 6.899 ( -1.383 0.000 -2.556) 2.906 7.486 ( 2.853 0.000 1.259) 3.118 7.506 ( 2.165 0.000 -0.745) 2.290 7.735 ( -2.712 0.000 3.300) 4.271 7.797 ( -5.726 0.000 -3.009) 6.469 8.285 ( 0.042 0.000 2.382) 2.383 8.316 ( 5.233 0.000 0.384) 5.247 8.476 ( -7.308 0.000 8.598) 11.284 8.621 ( -7.275 0.000 -4.410) 8.508 9.141 ( 3.399 0.000 2.556) 4.253 9.185 ( 1.580 0.000 -1.589) 2.241 9.708 ( 0.879 0.000 2.926) 3.055 9.736 ( -0.181 0.000 1.403) 1.414 9.900 ( 0.040 0.000 1.294) 1.294 9.918 ( -0.774 0.000 -0.291) 0.827 10.202 ( 2.626 0.000 -3.206) 4.145 10.242 ( 0.881 0.000 -5.363) 5.435 10.566 ( -3.597 0.000 1.239) 3.804 10.595 ( -4.365 0.000 -0.903) 4.457 11.954 ( 5.580 0.000 6.755) 8.762 12.126 ( 6.967 0.000 -8.256) 10.803 12.168 ( -5.857 0.000 8.646) 10.443 12.395 ( -6.668 0.000 -11.726) 13.490 12.774 ( -4.435 0.000 2.335) 5.012 12.868 ( -8.344 0.000 -6.816) 10.774 13.614 ( 9.786 0.000 5.517) 11.234 13.708 ( 7.099 0.000 -3.086) 7.741 13.823 ( 11.608 0.000 -0.302) 11.612 13.825 ( 8.134 0.000 -0.214) 8.136 14.148 ( -7.454 0.000 7.128) 10.313 14.285 ( -9.505 0.000 -6.194) 11.345 14.567 ( 7.083 0.000 4.418) 8.348 14.682 ( 7.970 0.000 -6.352) 10.191 14.954 ( -4.280 0.000 4.558) 6.252 15.030 ( -6.955 0.000 -2.458) 7.376 15.231 ( -2.970 0.000 2.923) 4.167 15.314 ( -11.254 0.000 -3.736) 11.857 15.728 ( -14.934 0.000 2.002) 15.067 15.764 ( -16.210 0.000 -1.592) 16.288 16.401 ( 7.052 0.000 2.958) 7.647 16.459 ( 5.234 0.000 -2.332) 5.730 17.026 ( -2.621 0.000 2.088) 3.351 17.085 ( -5.794 0.000 -3.415) 6.725 17.290 ( 13.616 0.000 6.722) 15.185 17.452 ( 8.899 0.000 -8.395) 12.234 18.059 ( -3.254 0.000 2.399) 4.043 18.087 ( -2.137 0.000 -0.526) 2.201 18.463 ( -0.728 0.000 0.059) 0.731 18.468 ( -0.691 0.000 -0.323) 0.763 18.610 ( 0.823 0.000 1.888) 2.060 18.651 ( -1.029 0.000 -1.873) 2.137 ======================= Grid point 94 (35/45) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.802 ( -4.238 0.000 6.561) 7.811 1.802 ( 4.238 0.000 6.561) 7.811 1.954 ( -3.190 0.000 -4.725) 5.701 1.954 ( 3.190 0.000 -4.725) 5.701 2.136 ( -6.359 0.000 3.753) 7.384 2.136 ( 6.359 0.000 3.753) 7.384 2.294 ( -0.158 0.000 0.014) 0.159 2.294 ( 0.158 0.000 0.014) 0.159 2.427 ( -3.263 0.000 3.373) 4.693 2.427 ( 3.263 0.000 3.373) 4.693 2.622 ( -8.785 0.000 5.916) 10.591 2.622 ( 8.785 0.000 5.916) 10.591 2.833 ( -8.238 0.000 -9.788) 12.793 2.833 ( 8.238 0.000 -9.788) 12.793 2.999 ( -0.480 0.000 4.609) 4.634 2.999 ( 0.480 0.000 4.609) 4.634 3.159 ( -0.123 0.000 -3.548) 3.551 3.159 ( 0.123 0.000 -3.548) 3.551 3.330 ( -1.672 0.000 -7.245) 7.436 3.330 ( 1.672 0.000 -7.245) 7.436 3.480 ( -2.710 0.000 5.084) 5.761 3.480 ( 2.710 0.000 5.084) 5.761 3.623 ( -0.392 0.000 -7.458) 7.468 3.623 ( 0.392 0.000 -7.458) 7.468 3.881 ( -0.053 0.000 0.244) 0.250 3.881 ( 0.053 0.000 0.244) 0.250 3.972 ( -0.418 0.000 1.057) 1.137 3.972 ( 0.418 0.000 1.057) 1.137 4.069 ( -0.330 0.000 -1.050) 1.101 4.069 ( 0.330 0.000 -1.050) 1.101 4.163 ( -3.395 0.000 1.260) 3.622 4.163 ( 3.395 0.000 1.260) 3.622 4.484 ( -10.994 0.000 2.229) 11.218 4.484 ( 10.994 0.000 2.229) 11.218 4.615 ( -0.860 0.000 3.365) 3.473 4.615 ( 0.860 0.000 3.365) 3.473 4.684 ( -4.232 0.000 -0.386) 4.249 4.684 ( 4.232 0.000 -0.386) 4.249 4.810 ( -0.090 0.000 -4.618) 4.619 4.810 ( 0.090 0.000 -4.618) 4.619 5.144 ( -0.279 0.000 2.094) 2.112 5.144 ( 0.279 0.000 2.094) 2.112 5.181 ( -4.209 0.000 3.868) 5.716 5.181 ( 4.209 0.000 3.868) 5.716 5.290 ( -4.371 0.000 -2.357) 4.966 5.290 ( 4.371 0.000 -2.357) 4.966 5.631 ( -0.062 0.000 2.164) 2.165 5.631 ( 0.062 0.000 2.164) 2.165 5.781 ( -0.425 0.000 -2.116) 2.158 5.781 ( 0.425 0.000 -2.116) 2.158 5.919 ( -1.410 0.000 -3.082) 3.389 5.919 ( 1.410 0.000 -3.082) 3.389 6.514 ( -0.019 0.000 2.937) 2.937 6.514 ( 0.020 0.000 2.937) 2.937 6.700 ( -0.071 0.000 0.738) 0.742 6.700 ( 0.071 0.000 0.738) 0.742 6.881 ( -0.010 0.000 -2.798) 2.798 6.881 ( 0.010 0.000 -2.798) 2.798 7.524 ( -0.015 0.000 -0.097) 0.098 7.524 ( 0.015 0.000 -0.097) 0.098 7.718 ( -0.080 0.000 -0.257) 0.269 7.718 ( 0.080 0.000 -0.257) 0.269 8.339 ( -1.283 0.000 7.690) 7.796 8.339 ( 1.283 0.000 7.690) 7.796 8.461 ( -3.737 0.000 -3.343) 5.014 8.461 ( 3.737 0.000 -3.343) 5.014 9.190 ( -0.186 0.000 0.378) 0.421 9.190 ( 0.186 0.000 0.378) 0.421 9.727 ( -0.089 0.000 3.007) 3.008 9.727 ( 0.089 0.000 3.007) 3.008 9.906 ( -0.044 0.000 0.677) 0.678 9.906 ( 0.044 0.000 0.677) 0.678 10.242 ( -0.408 0.000 -5.232) 5.248 10.242 ( 0.408 0.000 -5.232) 5.248 10.537 ( -0.076 0.000 -0.126) 0.147 10.537 ( 0.076 0.000 -0.126) 0.147 12.056 ( -0.900 0.000 7.918) 7.969 12.056 ( 0.900 0.000 7.918) 7.969 12.266 ( -1.445 0.000 -10.994) 11.088 12.266 ( 1.445 0.000 -10.994) 11.088 12.746 ( -0.598 0.000 -1.842) 1.937 12.746 ( 0.598 0.000 -1.842) 1.937 13.752 ( -0.557 0.000 2.029) 2.104 13.752 ( 0.557 0.000 2.029) 2.104 13.980 ( -2.412 0.000 3.036) 3.878 13.980 ( 2.412 0.000 3.036) 3.878 14.088 ( -8.179 0.000 -3.230) 8.794 14.088 ( 8.179 0.000 -3.230) 8.794 14.762 ( -3.904 0.000 3.898) 5.517 14.762 ( 3.904 0.000 3.898) 5.517 14.844 ( -2.881 0.000 -4.461) 5.311 14.844 ( 2.881 0.000 -4.461) 5.311 15.280 ( -0.378 0.000 -0.301) 0.483 15.280 ( 0.378 0.000 -0.301) 0.483 15.505 ( -0.536 0.000 0.730) 0.906 15.505 ( 0.536 0.000 0.730) 0.906 16.516 ( -0.205 0.000 -0.174) 0.269 16.516 ( 0.205 0.000 -0.174) 0.269 16.988 ( -1.034 0.000 -0.311) 1.080 16.988 ( 1.034 0.000 -0.311) 1.080 17.524 ( -1.949 0.000 0.019) 1.949 17.524 ( 1.949 0.000 0.019) 1.949 18.019 ( -1.482 0.000 0.215) 1.498 18.019 ( 1.482 0.000 0.215) 1.498 18.458 ( -0.004 0.000 -0.182) 0.182 18.458 ( 0.004 0.000 -0.182) 0.182 18.629 ( -0.202 0.000 -0.032) 0.204 18.629 ( 0.202 0.000 -0.032) 0.204 ======================= Grid point 99 (36/45) ======================= q-point: ( 0.00 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.273 ( 0.000 11.444 19.856) 22.918 1.318 ( 0.000 29.037 8.533) 30.265 1.476 ( 0.000 24.078 4.877) 24.567 1.701 ( 0.000 9.785 6.983) 12.021 1.831 ( 0.000 5.909 -19.365) 20.247 1.844 ( 0.000 1.644 -3.589) 3.948 2.035 ( 0.000 -1.715 27.034) 27.088 2.057 ( 0.000 1.442 16.654) 16.716 2.331 ( 0.000 2.728 3.228) 4.226 2.435 ( 0.000 -5.062 -9.287) 10.577 2.452 ( 0.000 8.465 -6.604) 10.736 2.527 ( 0.000 5.025 -10.458) 11.602 2.541 ( 0.000 5.227 7.344) 9.014 2.835 ( 0.000 -0.489 -6.934) 6.951 2.867 ( 0.000 -9.298 2.587) 9.651 3.120 ( 0.000 -2.189 1.066) 2.435 3.188 ( 0.000 -0.332 -24.321) 24.323 3.198 ( 0.000 -2.380 -6.907) 7.306 3.246 ( 0.000 0.043 0.475) 0.477 3.298 ( 0.000 -6.117 -5.011) 7.908 3.397 ( 0.000 5.867 6.258) 8.578 3.473 ( 0.000 6.433 -2.749) 6.996 3.490 ( 0.000 8.355 11.085) 13.881 3.684 ( 0.000 -1.489 2.186) 2.645 3.717 ( 0.000 3.776 -1.617) 4.108 3.823 ( 0.000 5.530 -13.868) 14.930 3.859 ( 0.000 -0.919 9.389) 9.434 4.034 ( 0.000 5.556 3.501) 6.567 4.080 ( 0.000 4.148 -1.616) 4.452 4.163 ( 0.000 -1.455 -11.936) 12.024 4.292 ( 0.000 -1.160 3.368) 3.562 4.383 ( 0.000 -4.713 -2.894) 5.531 4.516 ( 0.000 -12.690 0.284) 12.693 4.591 ( 0.000 -11.559 -5.675) 12.877 4.729 ( 0.000 4.619 0.286) 4.628 4.739 ( 0.000 0.894 1.842) 2.047 4.803 ( 0.000 -0.015 0.861) 0.861 4.867 ( 0.000 -0.011 -2.746) 2.746 5.049 ( 0.000 0.177 7.393) 7.395 5.118 ( 0.000 -1.091 -0.221) 1.113 5.193 ( 0.000 -2.422 7.423) 7.808 5.267 ( 0.000 -3.910 7.399) 8.369 5.411 ( 0.000 -0.651 -0.682) 0.943 5.429 ( 0.000 2.165 3.282) 3.932 5.505 ( 0.000 1.797 -3.630) 4.051 5.564 ( 0.000 -1.897 -7.837) 8.063 5.830 ( 0.000 -13.376 2.675) 13.641 5.851 ( 0.000 -21.157 -0.822) 21.173 5.863 ( 0.000 -3.895 3.470) 5.216 5.922 ( 0.000 -3.481 0.103) 3.482 6.142 ( 0.000 -6.218 1.129) 6.319 6.149 ( 0.000 -6.776 0.806) 6.824 6.296 ( 0.000 3.646 -0.596) 3.695 6.305 ( 0.000 3.815 -0.866) 3.912 6.472 ( 0.000 -3.510 0.768) 3.593 6.483 ( 0.000 -12.809 0.194) 12.811 6.714 ( 0.000 -5.351 1.304) 5.508 6.768 ( 0.000 1.049 -4.477) 4.599 7.725 ( 0.000 11.162 5.965) 12.656 7.781 ( 0.000 22.791 -0.609) 22.799 8.060 ( 0.000 12.604 8.365) 15.127 8.203 ( 0.000 4.001 6.844) 7.928 8.234 ( 0.000 5.239 -4.817) 7.116 8.327 ( 0.000 -7.861 -6.774) 10.377 8.776 ( 0.000 1.483 1.545) 2.141 8.789 ( 0.000 -1.437 0.489) 1.518 9.132 ( 0.000 12.175 6.722) 13.907 9.283 ( 0.000 13.294 -5.625) 14.435 9.670 ( 0.000 -7.189 0.011) 7.189 9.723 ( 0.000 -8.933 -3.687) 9.664 9.931 ( 0.000 -10.582 -0.046) 10.582 9.932 ( 0.000 -9.233 0.494) 9.246 10.029 ( 0.000 0.178 7.990) 7.992 10.148 ( 0.000 -2.651 -2.188) 3.437 10.640 ( 0.000 -21.986 6.482) 22.921 10.768 ( 0.000 -15.435 -6.285) 16.666 11.822 ( 0.000 10.287 0.348) 10.293 11.857 ( 0.000 12.203 -3.450) 12.681 12.602 ( 0.000 -6.658 2.189) 7.008 12.615 ( 0.000 -9.201 2.248) 9.472 12.910 ( 0.000 0.985 3.751) 3.878 12.999 ( 0.000 -2.109 -2.867) 3.559 13.269 ( 0.000 3.989 0.134) 3.991 13.352 ( 0.000 6.893 -7.445) 10.146 13.544 ( 0.000 17.837 4.559) 18.411 13.701 ( 0.000 18.015 -10.261) 20.733 14.414 ( 0.000 2.838 -0.201) 2.845 14.433 ( 0.000 0.155 -1.219) 1.229 14.602 ( 0.000 -2.384 4.347) 4.957 14.718 ( 0.000 -2.963 -6.482) 7.127 15.022 ( 0.000 4.725 7.197) 8.610 15.168 ( 0.000 -0.085 -6.086) 6.087 15.734 ( 0.000 8.223 8.067) 11.519 15.900 ( 0.000 3.722 -7.591) 8.454 16.017 ( 0.000 2.401 2.990) 3.834 16.091 ( 0.000 4.211 -3.755) 5.642 16.487 ( 0.000 -0.172 1.924) 1.932 16.507 ( 0.000 0.553 0.396) 0.680 16.909 ( 0.000 -21.540 12.730) 25.021 17.120 ( 0.000 -17.978 -7.370) 19.430 17.211 ( 0.000 0.707 3.762) 3.828 17.277 ( 0.000 -1.008 -2.296) 2.507 17.922 ( 0.000 21.965 -3.884) 22.306 17.942 ( 0.000 15.201 -4.100) 15.744 18.433 ( 0.000 -0.863 0.229) 0.892 18.443 ( 0.000 -1.158 -0.680) 1.343 18.594 ( 0.000 -2.591 2.299) 3.464 18.652 ( 0.000 -2.380 -3.118) 3.923 ======================= Grid point 100 (37/45) ======================= q-point: ( 0.12 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.324 ( 6.493 16.222 13.776) 22.250 1.407 ( 7.284 14.375 13.750) 21.184 1.523 ( 5.008 22.186 1.378) 22.786 1.660 ( -0.933 1.693 0.885) 2.126 1.863 ( 7.845 5.706 -7.726) 12.401 1.950 ( 2.535 7.573 -5.674) 9.796 2.119 ( 7.885 -0.663 4.881) 9.297 2.259 ( 5.687 -2.123 12.909) 14.265 2.309 ( 4.218 3.537 6.817) 8.762 2.420 ( -0.993 -0.413 -4.844) 4.962 2.467 ( -0.157 8.835 -5.947) 10.652 2.541 ( 8.008 8.435 12.369) 16.978 2.616 ( 4.066 0.911 -3.791) 5.633 2.814 ( -0.247 -8.278 2.356) 8.611 2.901 ( 1.711 -3.041 -0.495) 3.525 3.068 ( -0.623 -3.618 -5.883) 6.934 3.124 ( -0.608 0.358 -11.361) 11.383 3.256 ( -1.389 0.875 4.310) 4.612 3.312 ( -2.733 7.449 0.613) 7.958 3.361 ( 7.924 -2.264 -1.560) 8.387 3.424 ( 5.745 -4.026 -5.513) 8.922 3.482 ( 0.471 4.852 2.157) 5.331 3.526 ( 2.765 0.179 -6.016) 6.623 3.674 ( -2.732 3.074 -5.546) 6.905 3.710 ( 1.650 0.465 3.466) 3.867 3.793 ( -2.308 7.163 2.942) 8.080 3.857 ( 0.651 0.365 -6.304) 6.348 4.007 ( -2.932 4.517 1.242) 5.526 4.063 ( -5.731 3.416 -8.254) 10.613 4.080 ( -0.847 2.474 -2.380) 3.536 4.240 ( -5.072 -2.415 2.040) 5.976 4.373 ( -2.982 -4.681 -1.443) 5.735 4.408 ( -6.156 -10.188 0.134) 11.904 4.530 ( -5.456 -6.678 -2.214) 8.903 4.643 ( -5.503 3.104 -1.396) 6.471 4.722 ( -1.758 0.081 -1.100) 2.076 4.832 ( 2.243 -2.377 3.103) 4.507 4.954 ( 0.584 -0.556 -1.778) 1.952 5.045 ( -1.737 1.443 6.972) 7.329 5.082 ( -4.301 -2.351 1.693) 5.186 5.096 ( -3.885 0.650 0.971) 4.057 5.248 ( -1.877 -1.850 6.209) 6.745 5.295 ( -3.318 1.614 -2.597) 4.512 5.416 ( -3.185 -0.830 -2.482) 4.122 5.468 ( -3.492 0.767 5.910) 6.907 5.627 ( 2.280 -1.653 -6.932) 7.482 5.745 ( -4.498 -9.566 0.010) 10.571 5.784 ( -1.146 -3.669 2.204) 4.431 5.885 ( -1.358 -9.188 1.356) 9.387 5.979 ( 2.725 -11.981 1.694) 12.404 6.119 ( 0.271 -10.608 1.705) 10.747 6.230 ( 2.384 -6.396 2.286) 7.198 6.315 ( 0.433 1.026 -1.382) 1.774 6.336 ( 3.601 0.823 -0.794) 3.779 6.489 ( 1.544 -1.959 1.728) 3.034 6.536 ( 3.297 -8.062 -2.590) 9.086 6.707 ( -0.392 -4.262 1.518) 4.541 6.768 ( -0.877 -1.408 -3.771) 4.120 7.649 ( -5.860 6.025 4.772) 9.665 7.807 ( 0.850 19.146 0.952) 19.188 8.034 ( -1.748 18.462 5.159) 19.249 8.136 ( -4.057 7.442 0.072) 8.476 8.233 ( -0.958 2.332 0.986) 2.707 8.306 ( -1.995 -7.634 -3.991) 8.842 8.738 ( -3.586 2.852 1.491) 4.818 8.854 ( 5.098 0.672 1.711) 5.419 9.129 ( -1.340 10.052 4.579) 11.127 9.242 ( -2.629 11.332 -3.632) 12.187 9.667 ( -0.211 -5.780 -0.101) 5.784 9.719 ( -0.027 -7.283 -3.421) 8.047 9.871 ( -3.424 -6.362 2.463) 7.634 9.902 ( -2.631 -8.591 -0.888) 9.029 10.043 ( 0.849 -3.872 4.835) 6.253 10.150 ( 0.126 -3.820 -2.631) 4.640 10.598 ( -3.727 -18.028 3.551) 18.748 10.705 ( -5.036 -14.544 -2.732) 15.632 11.865 ( 1.628 11.154 -1.870) 11.426 11.878 ( 4.285 8.207 -1.451) 9.372 12.510 ( -3.372 -0.688 5.465) 6.458 12.777 ( 0.633 0.993 -1.761) 2.118 12.854 ( 3.071 -4.412 3.966) 6.680 13.024 ( 1.556 -3.106 -4.250) 5.489 13.277 ( 1.040 2.134 0.589) 2.446 13.349 ( -1.568 1.078 -5.112) 5.455 13.586 ( 4.662 14.460 0.640) 15.206 13.660 ( -1.787 15.281 -5.549) 16.355 14.338 ( -4.079 -3.257 1.559) 5.447 14.472 ( -0.304 1.022 0.043) 1.067 14.580 ( -8.242 -1.213 1.512) 8.467 14.593 ( -0.514 -2.678 -0.448) 2.763 15.107 ( 3.752 4.639 -1.438) 6.138 15.169 ( -0.824 4.653 -2.722) 5.453 15.687 ( -5.415 5.609 7.198) 10.611 15.878 ( -3.587 4.262 -6.919) 8.883 16.028 ( 0.776 2.080 1.841) 2.884 16.081 ( -1.068 3.300 -2.390) 4.212 16.475 ( -1.932 -0.434 3.770) 4.259 16.540 ( -4.377 -2.393 2.122) 5.421 16.688 ( -3.543 -9.310 1.504) 10.074 16.944 ( -7.255 -4.849 -3.280) 9.322 17.253 ( -2.949 -3.257 2.037) 4.843 17.469 ( 13.301 -14.599 0.161) 19.750 17.715 ( -8.506 15.468 -3.526) 18.001 18.184 ( 8.497 12.371 -2.747) 15.257 18.447 ( 1.316 -0.869 -0.078) 1.579 18.482 ( 2.939 0.478 -0.130) 2.981 18.557 ( -1.722 -3.497 1.074) 4.043 18.689 ( 2.030 0.190 -1.688) 2.647 ======================= Grid point 101 (38/45) ======================= q-point: ( 0.25 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.538 ( 12.122 15.011 7.936) 20.863 1.593 ( 9.451 1.327 6.041) 11.295 1.669 ( 8.345 13.650 -0.237) 16.000 1.772 ( 11.042 0.873 7.132) 13.174 1.967 ( 2.644 5.555 2.201) 6.534 2.119 ( 9.461 0.006 -9.114) 13.137 2.159 ( 1.551 2.420 -3.769) 4.740 2.273 ( 0.135 2.544 2.471) 3.549 2.356 ( -3.809 5.540 -2.488) 7.169 2.435 ( -0.953 6.269 -6.264) 8.913 2.533 ( 11.770 9.301 6.835) 16.486 2.645 ( -0.173 3.230 -1.031) 3.395 2.843 ( 2.330 -4.977 4.458) 7.077 2.869 ( 8.620 -8.588 0.740) 12.191 2.963 ( 5.971 0.349 11.085) 12.596 3.045 ( -2.421 0.413 -0.168) 2.462 3.175 ( 3.276 -4.428 -5.418) 7.726 3.216 ( 1.027 3.714 3.356) 5.110 3.315 ( 2.162 5.931 2.998) 6.989 3.406 ( -0.250 -3.541 0.425) 3.575 3.459 ( -4.898 -3.459 0.479) 6.015 3.482 ( 1.631 -1.272 0.353) 2.098 3.592 ( 1.661 -2.344 -2.786) 4.002 3.674 ( 2.067 3.434 -5.491) 6.798 3.706 ( -2.405 -0.746 3.961) 4.693 3.806 ( -2.177 3.835 -3.572) 5.675 3.896 ( 5.894 1.275 -13.324) 14.625 3.937 ( -0.024 4.752 -5.382) 7.180 3.980 ( 0.632 1.621 -2.254) 2.848 4.101 ( 1.804 3.279 -3.168) 4.903 4.141 ( -1.370 1.051 -0.043) 1.727 4.244 ( -6.562 1.954 -2.171) 7.183 4.302 ( -5.393 -3.251 3.029) 6.988 4.410 ( -6.420 -5.850 -0.447) 8.697 4.523 ( -3.656 1.841 -1.472) 4.350 4.676 ( -2.106 -1.656 -2.204) 3.469 4.776 ( -8.519 1.737 -0.146) 8.696 4.870 ( -0.541 -0.334 2.614) 2.691 4.996 ( -2.178 -4.688 2.481) 5.734 5.037 ( -0.907 2.542 0.695) 2.787 5.101 ( -5.833 1.655 2.401) 6.521 5.148 ( -2.162 -0.802 -1.826) 2.942 5.245 ( -2.529 -2.741 2.864) 4.702 5.351 ( 0.805 0.804 -1.348) 1.764 5.421 ( -4.164 2.223 4.623) 6.607 5.551 ( -8.064 0.401 -2.515) 8.457 5.694 ( -1.223 -3.389 -0.305) 3.616 5.803 ( 2.292 -3.373 3.083) 5.112 5.891 ( 1.211 -5.345 -1.729) 5.747 5.976 ( -3.589 -10.574 3.523) 11.709 6.102 ( -3.353 -6.596 2.020) 7.670 6.215 ( -3.733 -2.441 1.097) 4.593 6.294 ( -1.777 -2.782 -2.648) 4.232 6.398 ( 2.017 -5.153 0.074) 5.534 6.535 ( 2.064 -5.878 2.468) 6.700 6.602 ( 3.006 -6.264 -3.484) 7.773 6.654 ( -4.729 -8.100 0.498) 9.393 6.760 ( 1.664 2.859 -1.635) 3.690 7.502 ( -7.443 -4.302 3.117) 9.144 7.788 ( -2.678 8.438 0.800) 8.889 8.004 ( -1.539 25.565 0.711) 25.621 8.076 ( -0.782 17.664 -0.781) 17.698 8.216 ( -0.582 -3.705 2.755) 4.654 8.271 ( 0.028 -1.988 -1.068) 2.257 8.625 ( -6.290 6.211 2.230) 9.117 8.941 ( -1.333 8.560 2.192) 8.936 9.051 ( -1.282 0.723 1.216) 1.909 9.238 ( 1.477 7.197 -0.744) 7.384 9.667 ( 0.453 -2.791 0.160) 2.832 9.739 ( 2.003 -3.211 -2.233) 4.394 9.804 ( -2.804 -7.572 1.416) 8.198 9.864 ( -0.807 -5.972 -0.194) 6.029 10.067 ( 1.512 -6.903 2.283) 7.426 10.157 ( 0.661 -5.518 -4.140) 6.930 10.498 ( -5.306 -13.441 0.354) 14.455 10.598 ( -4.529 -12.446 1.068) 13.287 11.905 ( 2.010 6.174 1.487) 6.661 11.990 ( 5.183 2.985 -5.756) 8.302 12.433 ( -3.911 9.816 9.013) 13.888 12.662 ( -5.974 8.997 -7.793) 13.318 12.880 ( -4.276 -0.460 3.693) 5.669 13.109 ( -2.247 4.205 -7.290) 8.710 13.279 ( 8.024 -8.799 0.909) 11.943 13.413 ( 6.936 -4.201 -1.145) 8.189 13.687 ( 5.114 4.495 0.071) 6.809 13.718 ( 6.199 7.291 -1.118) 9.635 14.228 ( -6.991 -7.094 4.825) 11.067 14.374 ( -6.473 -5.579 0.192) 8.548 14.497 ( -0.165 0.739 -1.485) 1.667 14.605 ( 1.544 1.707 -2.888) 3.693 15.118 ( -2.329 7.435 0.098) 7.792 15.143 ( -0.648 6.329 -2.036) 6.680 15.471 ( -13.904 2.521 5.581) 15.193 15.697 ( -12.923 5.978 -4.216) 14.850 15.969 ( -8.682 -1.786 1.365) 8.969 16.018 ( -8.835 -1.736 -1.913) 9.205 16.321 ( -2.344 -0.025 1.517) 2.792 16.476 ( 1.768 6.135 0.253) 6.389 16.849 ( 13.577 -4.528 6.986) 15.927 17.022 ( 9.514 -4.813 -6.823) 12.658 17.196 ( -1.016 -1.760 0.010) 2.032 17.464 ( -10.030 8.603 -3.462) 13.661 17.742 ( 7.132 -13.516 1.262) 15.334 18.220 ( -4.574 -0.929 -0.301) 4.677 18.473 ( 0.896 0.377 -0.077) 0.975 18.543 ( 2.346 5.854 -0.276) 6.312 18.557 ( 1.414 -1.771 1.007) 2.480 18.713 ( 0.068 2.190 -1.095) 2.450 ======================= Grid point 102 (39/45) ======================= q-point: ( 0.38 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.749 ( 7.268 9.461 6.421) 13.549 1.799 ( 8.931 0.502 0.054) 8.945 1.848 ( 6.168 5.796 5.236) 9.952 2.005 ( 7.671 -3.293 0.575) 8.368 2.010 ( 3.819 7.624 -1.257) 8.619 2.181 ( -1.971 -0.676 0.410) 2.124 2.238 ( 5.018 6.291 5.816) 9.929 2.339 ( 4.577 3.210 -1.605) 5.816 2.382 ( 3.625 2.695 -3.891) 5.962 2.433 ( 0.784 1.115 -2.009) 2.428 2.629 ( 4.696 6.029 -1.921) 7.880 2.752 ( 3.713 12.583 0.340) 13.124 2.823 ( -2.372 4.095 4.168) 6.306 2.945 ( 1.205 0.785 -0.602) 1.559 2.973 ( -2.639 -4.630 6.055) 8.066 3.037 ( 1.386 -4.014 0.502) 4.276 3.191 ( -1.251 -0.386 -0.829) 1.549 3.234 ( -7.973 -1.121 -2.620) 8.467 3.270 ( -3.825 -2.946 -1.946) 5.205 3.312 ( 2.135 -4.539 -5.880) 7.729 3.431 ( -0.247 -4.643 0.599) 4.688 3.500 ( -8.905 1.448 0.322) 9.027 3.594 ( -2.514 -6.072 -5.670) 8.680 3.676 ( 0.422 3.830 -4.440) 5.879 3.745 ( -0.078 1.098 3.360) 3.536 3.808 ( 10.738 -4.407 3.224) 12.047 3.951 ( 0.468 -2.295 -2.560) 3.470 4.013 ( 1.159 0.362 -2.899) 3.143 4.085 ( 4.081 3.263 2.047) 5.612 4.114 ( 4.931 5.885 5.131) 9.234 4.134 ( 0.461 2.648 -1.346) 3.006 4.204 ( -0.391 3.250 0.671) 3.341 4.286 ( 2.101 -0.004 -5.969) 6.328 4.356 ( 8.999 -0.102 -7.418) 11.663 4.535 ( 4.354 1.710 1.050) 4.794 4.643 ( -0.996 -1.921 0.816) 2.312 4.664 ( -1.826 3.597 -0.144) 4.037 4.810 ( -5.667 1.547 1.616) 6.093 4.889 ( -8.092 1.648 -0.065) 8.258 4.988 ( -0.148 -5.596 0.906) 5.671 5.010 ( -1.588 2.890 -0.165) 3.302 5.127 ( -6.836 -5.402 1.458) 8.834 5.189 ( -0.414 -4.100 1.166) 4.283 5.298 ( -3.529 -0.320 1.288) 3.770 5.357 ( -7.000 5.219 2.689) 9.136 5.406 ( -0.421 3.135 -2.667) 4.137 5.668 ( -2.198 -1.428 1.133) 2.855 5.775 ( -10.155 -6.092 0.957) 11.881 5.835 ( -3.523 0.576 2.939) 4.624 5.898 ( 0.068 6.914 -0.182) 6.917 5.983 ( -5.448 0.925 3.548) 6.567 6.081 ( -7.487 3.351 -5.371) 9.805 6.326 ( 3.332 -12.517 -0.242) 12.955 6.417 ( 0.642 -3.461 1.042) 3.671 6.545 ( 0.048 -19.775 0.920) 19.796 6.590 ( -0.476 -16.245 -2.165) 16.396 6.680 ( 2.740 -0.806 -2.348) 3.697 6.818 ( 3.222 7.610 0.800) 8.302 7.356 ( -5.951 -12.321 -0.430) 13.689 7.718 ( -3.171 -0.454 0.896) 3.326 7.966 ( -1.587 27.314 -0.443) 27.363 8.092 ( 1.306 21.159 1.133) 21.229 8.199 ( -0.691 0.457 1.959) 2.127 8.339 ( 5.763 1.826 0.301) 6.053 8.507 ( -4.314 6.972 3.126) 8.774 8.787 ( -9.009 8.936 1.871) 12.826 9.116 ( 3.488 -1.354 0.174) 3.746 9.269 ( 1.091 4.964 0.179) 5.086 9.684 ( 0.895 -0.760 1.287) 1.743 9.757 ( -1.548 -9.227 1.858) 9.539 9.792 ( 2.535 1.031 0.212) 2.745 9.857 ( -0.083 -4.952 0.332) 4.964 10.105 ( 1.921 -9.272 -1.787) 9.636 10.172 ( 0.361 -6.776 -5.121) 8.501 10.394 ( -3.999 -12.704 0.093) 13.319 10.519 ( -2.846 -10.292 0.770) 10.706 11.933 ( 0.589 0.412 3.075) 3.158 12.073 ( 2.525 -3.053 -9.011) 9.844 12.361 ( -2.495 15.181 9.270) 17.962 12.570 ( -2.529 13.945 -9.910) 17.294 12.766 ( -5.165 0.501 0.430) 5.207 12.974 ( -6.201 9.368 -3.076) 11.648 13.520 ( 9.687 -8.256 4.147) 13.387 13.589 ( 8.808 -10.274 -2.099) 13.695 13.817 ( 4.762 1.124 0.895) 4.974 13.856 ( 8.459 -0.616 -0.622) 8.504 14.075 ( -6.563 -5.407 3.704) 9.275 14.226 ( -7.467 -6.269 -1.384) 9.847 14.548 ( 3.587 -0.363 0.785) 3.690 14.652 ( 2.979 -1.981 -5.413) 6.488 15.074 ( -2.780 7.643 0.903) 8.182 15.094 ( -6.160 4.267 -1.246) 7.596 15.249 ( -0.915 4.594 1.823) 5.027 15.414 ( -10.911 8.212 -0.568) 13.667 15.680 ( -15.927 -4.732 0.814) 16.635 15.746 ( -13.831 -1.520 -0.235) 13.916 16.414 ( 6.568 4.547 0.323) 7.995 16.597 ( 8.146 10.574 -0.085) 13.349 17.071 ( -0.194 5.653 0.561) 5.684 17.171 ( 10.520 -7.970 3.405) 13.630 17.225 ( -8.108 8.531 -0.322) 11.773 17.349 ( 10.158 -9.657 -5.960) 15.230 17.843 ( 2.518 -14.680 1.147) 14.939 18.047 ( -10.526 -7.980 0.479) 13.218 18.482 ( -0.015 2.551 -0.433) 2.588 18.575 ( 0.805 7.225 0.084) 7.270 18.587 ( 1.163 -0.911 0.313) 1.510 18.698 ( -1.127 2.732 -0.377) 2.979 ======================= Grid point 103 (40/45) ======================= q-point: (-0.50 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.849 ( -0.000 5.083 4.642) 6.884 1.853 ( 0.000 4.924 6.320) 8.012 1.937 ( 0.000 2.005 -3.104) 3.695 2.051 ( 0.000 4.841 -2.399) 5.403 2.113 ( 0.000 -1.718 3.299) 3.719 2.167 ( -0.000 2.686 1.748) 3.204 2.267 ( 0.000 4.117 -1.905) 4.536 2.361 ( -0.000 2.666 -2.441) 3.615 2.447 ( 0.000 3.045 -0.401) 3.071 2.486 ( 0.000 -3.920 9.825) 10.578 2.706 ( 0.000 4.926 10.112) 11.248 2.752 ( 0.000 8.014 -4.469) 9.176 2.829 ( 0.000 7.945 -5.498) 9.662 2.940 ( -0.000 5.394 -4.164) 6.814 2.952 ( 0.000 2.255 6.380) 6.767 3.066 ( 0.000 -1.692 2.207) 2.781 3.091 ( -0.000 -2.920 -4.042) 4.987 3.135 ( 0.000 0.493 -4.340) 4.367 3.260 ( 0.000 -5.178 -5.689) 7.693 3.355 ( 0.000 1.223 -3.703) 3.900 3.371 ( 0.000 -4.625 -2.148) 5.099 3.427 ( 0.000 -3.438 -0.232) 3.446 3.575 ( 0.000 -11.424 -1.678) 11.546 3.675 ( 0.000 4.750 -3.886) 6.137 3.740 ( 0.000 -0.100 -1.105) 1.109 3.867 ( 0.000 -4.941 1.282) 5.104 3.935 ( 0.000 -8.061 -1.786) 8.256 4.034 ( 0.000 4.388 0.950) 4.489 4.079 ( 0.000 9.086 0.574) 9.104 4.117 ( 0.000 0.858 -2.299) 2.454 4.210 ( 0.000 2.573 2.235) 3.408 4.306 ( 0.000 10.543 0.970) 10.587 4.425 ( -0.000 -3.947 -0.765) 4.021 4.459 ( 0.000 -6.082 1.205) 6.200 4.634 ( 0.000 3.488 2.513) 4.299 4.635 ( 0.000 -0.089 3.681) 3.683 4.688 ( 0.000 0.246 -0.239) 0.342 4.696 ( -0.000 1.683 -1.985) 2.602 4.778 ( -0.000 0.842 -1.853) 2.035 4.943 ( 0.000 8.260 -1.562) 8.407 5.004 ( 0.000 -9.451 2.936) 9.897 5.011 ( 0.000 -7.709 -0.550) 7.729 5.203 ( 0.000 -4.147 0.621) 4.194 5.228 ( 0.000 1.750 4.516) 4.843 5.317 ( -0.000 0.590 -2.654) 2.719 5.346 ( 0.000 6.612 3.606) 7.531 5.595 ( 0.000 1.171 0.280) 1.204 5.692 ( 0.000 0.126 -4.057) 4.059 5.759 ( 0.000 7.414 2.666) 7.879 5.912 ( 0.000 1.441 2.764) 3.117 5.954 ( 0.000 3.584 -3.441) 4.969 5.961 ( -0.000 6.635 -2.748) 7.181 6.365 ( 0.000 -11.931 2.915) 12.282 6.434 ( 0.000 -5.201 1.825) 5.512 6.567 ( 0.000 -18.601 -4.998) 19.261 6.569 ( -0.000 -22.147 0.226) 22.148 6.711 ( 0.000 -1.039 -2.191) 2.425 6.862 ( 0.000 10.183 2.241) 10.427 7.283 ( 0.000 -16.356 -2.767) 16.589 7.681 ( 0.000 -3.071 1.320) 3.343 7.948 ( 0.000 28.011 -0.194) 28.012 8.108 ( 0.000 17.320 1.415) 17.377 8.192 ( 0.000 7.491 1.876) 7.722 8.447 ( 0.000 1.240 -0.436) 1.315 8.453 ( -0.000 6.667 4.667) 8.138 8.652 ( 0.000 8.960 1.676) 9.115 9.155 ( 0.000 -1.270 -0.572) 1.393 9.280 ( 0.000 4.378 0.742) 4.440 9.695 ( 0.000 -0.019 1.814) 1.814 9.740 ( 0.000 -9.826 2.396) 10.114 9.824 ( 0.000 3.376 1.838) 3.844 9.856 ( 0.000 -4.897 0.648) 4.940 10.135 ( 0.000 -9.205 -5.598) 10.774 10.166 ( 0.000 -8.813 -4.013) 9.684 10.349 ( 0.000 -12.842 -0.046) 12.842 10.487 ( 0.000 -9.479 0.327) 9.484 11.937 ( 0.000 -1.642 3.466) 3.835 12.099 ( 0.000 -5.565 -10.778) 12.129 12.334 ( 0.000 15.563 8.796) 17.877 12.546 ( 0.000 16.315 -10.097) 19.186 12.705 ( 0.000 0.382 -0.567) 0.683 12.904 ( 0.000 11.483 -0.891) 11.518 13.622 ( -0.000 -7.670 1.678) 7.851 13.709 ( 0.000 -12.971 3.419) 13.414 13.868 ( 0.000 -0.978 0.077) 0.981 13.988 ( 0.000 -3.235 1.598) 3.608 14.055 ( -0.000 -5.999 -2.012) 6.327 14.055 ( 0.000 -2.335 0.333) 2.358 14.593 ( 0.000 -3.025 2.872) 4.171 14.702 ( 0.000 -5.285 -7.050) 8.811 14.967 ( 0.000 4.742 -2.163) 5.211 15.044 ( 0.000 11.867 0.150) 11.868 15.329 ( 0.000 5.468 1.131) 5.584 15.353 ( 0.000 5.041 0.231) 5.046 15.432 ( 0.000 -3.167 1.515) 3.510 15.530 ( 0.000 -0.038 0.634) 0.635 16.496 ( 0.000 4.285 -1.262) 4.467 16.723 ( 0.000 13.946 1.027) 13.983 17.055 ( -0.000 7.177 -0.407) 7.189 17.074 ( 0.000 7.878 -0.265) 7.882 17.316 ( 0.000 -14.247 -0.827) 14.271 17.529 ( 0.000 -5.265 1.033) 5.366 17.869 ( 0.000 -13.637 0.270) 13.639 17.872 ( -0.000 -12.177 0.118) 12.178 18.480 ( 0.000 3.922 -0.747) 3.993 18.583 ( 0.000 6.953 0.283) 6.959 18.601 ( 0.000 -0.655 -0.432) 0.785 18.683 ( 0.000 2.622 0.313) 2.640 ======================= Grid point 108 (41/45) ======================= q-point: ( 0.00 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.485 ( 0.000 9.388 15.084) 17.766 1.574 ( 0.000 1.185 7.928) 8.016 1.824 ( 0.000 6.195 4.514) 7.665 1.916 ( 0.000 -2.457 21.667) 21.806 1.935 ( 0.000 8.633 7.745) 11.598 1.955 ( 0.000 5.176 -9.800) 11.083 2.070 ( 0.000 12.622 -5.152) 13.633 2.115 ( 0.000 5.637 11.531) 12.836 2.293 ( 0.000 -8.710 -8.555) 12.209 2.295 ( 0.000 -7.524 5.697) 9.437 2.524 ( 0.000 0.360 -9.264) 9.271 2.561 ( 0.000 -0.835 -12.894) 12.921 2.820 ( 0.000 8.553 -0.029) 8.553 2.883 ( 0.000 19.866 6.502) 20.903 2.903 ( 0.000 6.354 -9.075) 11.078 3.064 ( 0.000 -8.129 -4.804) 9.443 3.077 ( 0.000 -2.764 -4.526) 5.303 3.180 ( 0.000 -0.851 -6.919) 6.971 3.197 ( 0.000 -5.767 -2.521) 6.294 3.209 ( 0.000 -2.186 0.116) 2.189 3.489 ( 0.000 2.424 7.668) 8.043 3.570 ( 0.000 -4.809 0.786) 4.873 3.635 ( 0.000 4.765 5.899) 7.583 3.644 ( 0.000 2.410 5.724) 6.210 3.818 ( 0.000 5.540 -6.129) 8.262 3.851 ( 0.000 1.380 -10.624) 10.713 3.970 ( 0.000 5.762 -2.274) 6.195 4.043 ( 0.000 -4.396 -6.331) 7.708 4.156 ( 0.000 -2.243 4.987) 5.468 4.224 ( 0.000 -6.650 3.056) 7.318 4.315 ( 0.000 6.201 1.682) 6.425 4.349 ( 0.000 16.170 -6.875) 17.571 4.367 ( 0.000 3.098 -4.639) 5.578 4.371 ( 0.000 -2.863 -3.856) 4.803 4.759 ( 0.000 -3.882 5.748) 6.936 4.811 ( 0.000 2.134 0.979) 2.348 4.813 ( 0.000 0.256 0.184) 0.315 4.849 ( 0.000 -2.391 -2.119) 3.195 4.981 ( 0.000 -10.844 3.672) 11.449 5.014 ( 0.000 -14.666 0.166) 14.667 5.134 ( 0.000 -3.308 2.103) 3.919 5.140 ( 0.000 -2.630 3.273) 4.199 5.309 ( 0.000 -11.300 3.510) 11.832 5.324 ( 0.000 -7.977 5.746) 9.831 5.504 ( 0.000 -0.685 -5.213) 5.258 5.519 ( 0.000 -1.570 -3.669) 3.991 5.550 ( 0.000 -1.257 -1.267) 1.785 5.555 ( 0.000 -1.614 -0.897) 1.846 5.899 ( 0.000 3.695 3.687) 5.220 5.911 ( 0.000 2.401 2.539) 3.495 6.008 ( 0.000 -6.636 3.192) 7.364 6.010 ( 0.000 -6.466 2.358) 6.883 6.356 ( 0.000 1.414 1.261) 1.895 6.361 ( 0.000 1.065 0.364) 1.126 6.398 ( 0.000 1.107 -1.320) 1.723 6.423 ( 0.000 -1.166 -3.253) 3.456 6.763 ( 0.000 5.565 2.406) 6.063 6.821 ( 0.000 1.030 -3.291) 3.448 7.721 ( 0.000 -0.186 8.053) 8.055 7.839 ( 0.000 -9.829 -2.975) 10.269 8.241 ( 0.000 2.559 2.914) 3.878 8.263 ( 0.000 -0.126 0.785) 0.795 8.540 ( 0.000 20.752 0.045) 20.752 8.542 ( 0.000 22.509 -0.291) 22.511 8.809 ( 0.000 -1.627 0.237) 1.645 8.814 ( 0.000 -1.101 -0.230) 1.125 9.310 ( 0.000 3.530 7.869) 8.625 9.381 ( 0.000 -3.749 3.839) 5.366 9.526 ( 0.000 -5.513 -4.389) 7.046 9.547 ( 0.000 -6.516 -4.223) 7.765 9.744 ( 0.000 -3.542 2.285) 4.215 9.788 ( 0.000 -3.637 -1.075) 3.792 10.039 ( 0.000 0.713 7.165) 7.201 10.082 ( 0.000 -3.528 2.310) 4.217 10.355 ( 0.000 -4.433 -0.410) 4.451 10.471 ( 0.000 -13.091 -9.550) 16.204 11.988 ( 0.000 5.566 0.116) 5.568 12.011 ( 0.000 3.503 -2.090) 4.079 12.490 ( 0.000 -3.459 2.004) 3.998 12.492 ( 0.000 -3.569 1.426) 3.843 12.947 ( 0.000 2.163 3.479) 4.096 12.978 ( 0.000 -0.929 1.444) 1.717 13.346 ( 0.000 3.593 -3.511) 5.024 13.392 ( 0.000 -0.781 -7.335) 7.376 13.849 ( 0.000 11.117 4.416) 11.962 13.932 ( 0.000 3.380 -2.451) 4.175 14.449 ( 0.000 1.724 0.544) 1.808 14.480 ( 0.000 1.230 -1.878) 2.245 14.560 ( 0.000 0.646 0.557) 0.853 14.639 ( 0.000 -4.847 -5.346) 7.216 15.121 ( 0.000 4.248 -0.179) 4.252 15.166 ( 0.000 -0.621 -3.967) 4.015 15.897 ( 0.000 6.342 3.241) 7.122 15.949 ( 0.000 0.481 -2.287) 2.337 16.097 ( 0.000 6.159 5.086) 7.987 16.179 ( 0.000 1.542 -1.097) 1.893 16.489 ( 0.000 0.764 3.367) 3.452 16.547 ( 0.000 2.979 -1.146) 3.192 16.585 ( 0.000 -7.993 8.757) 11.856 16.777 ( 0.000 -15.832 -7.741) 17.623 17.233 ( 0.000 1.369 1.593) 2.100 17.259 ( 0.000 -1.147 -0.760) 1.376 18.191 ( 0.000 9.159 -2.068) 9.390 18.226 ( 0.000 7.558 -6.248) 9.806 18.418 ( 0.000 -0.428 -0.173) 0.461 18.421 ( 0.000 -0.792 -0.401) 0.887 18.541 ( 0.000 -1.338 0.703) 1.511 18.584 ( 0.000 -4.164 -3.445) 5.405 ======================= Grid point 109 (42/45) ======================= q-point: ( 0.12 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.501 ( 3.114 7.046 14.961) 16.828 1.590 ( 2.267 -1.038 7.584) 7.983 1.790 ( -0.240 9.044 -5.907) 10.804 1.871 ( 2.001 5.289 -2.854) 6.334 2.002 ( 2.063 9.567 8.304) 12.835 2.048 ( 1.087 6.936 -0.943) 7.084 2.185 ( 7.052 -3.999 14.924) 16.984 2.218 ( 7.180 5.988 -2.469) 9.670 2.285 ( 7.134 -6.729 11.001) 14.737 2.355 ( 2.745 -5.376 -2.679) 6.604 2.556 ( 2.010 -0.169 -5.971) 6.302 2.584 ( 2.483 -2.690 -7.514) 8.359 2.785 ( -0.590 7.478 0.469) 7.515 2.834 ( -1.589 16.179 -4.304) 16.817 2.929 ( -0.048 -3.748 -7.172) 8.092 3.025 ( 1.687 6.981 1.133) 7.270 3.130 ( -1.875 -2.256 -2.414) 3.799 3.140 ( 1.861 -7.153 -2.088) 7.681 3.289 ( 6.209 -3.538 -3.767) 8.078 3.352 ( 6.274 -5.691 1.301) 8.570 3.475 ( 0.774 6.622 4.344) 7.958 3.560 ( -2.325 1.701 -0.096) 2.882 3.582 ( -4.046 5.259 1.597) 6.825 3.656 ( 0.885 -4.619 10.147) 11.184 3.785 ( -1.702 5.894 -11.849) 13.343 3.862 ( -0.279 -1.299 -9.552) 9.644 3.971 ( 0.609 9.284 -0.381) 9.311 4.044 ( -0.498 -1.465 -4.117) 4.398 4.128 ( -3.257 -6.077 2.434) 7.312 4.177 ( -4.082 -3.341 -0.053) 5.276 4.227 ( -3.697 8.546 -0.201) 9.314 4.275 ( -3.352 1.183 -3.891) 5.270 4.355 ( -0.097 13.680 0.482) 13.689 4.430 ( 0.811 1.979 -4.936) 5.379 4.702 ( -6.793 1.640 -0.297) 6.995 4.725 ( -6.749 -0.060 -0.603) 6.776 4.765 ( -1.071 -6.728 2.984) 7.437 4.912 ( 1.552 -15.458 -1.635) 15.621 4.935 ( -1.957 -2.974 1.420) 3.833 5.019 ( -1.564 -8.574 6.132) 10.656 5.142 ( -0.904 2.791 3.057) 4.237 5.167 ( 4.098 -3.771 1.180) 5.693 5.258 ( -2.845 -4.330 -1.796) 5.483 5.340 ( -3.504 -7.774 1.331) 8.630 5.437 ( -2.560 -3.137 2.283) 4.647 5.465 ( -0.500 -8.047 1.391) 8.182 5.545 ( -0.846 -0.140 -2.161) 2.325 5.585 ( 1.644 -2.638 -4.535) 5.498 5.892 ( -1.664 4.111 2.495) 5.089 5.935 ( 2.306 4.795 3.411) 6.320 5.985 ( -0.360 -5.322 2.486) 5.886 6.072 ( 3.825 -8.238 2.808) 9.507 6.363 ( -0.010 3.012 -1.174) 3.233 6.373 ( -0.297 2.028 -1.062) 2.308 6.426 ( 1.596 -2.534 0.077) 2.995 6.443 ( 1.531 -3.142 -0.756) 3.576 6.760 ( -0.595 6.009 2.242) 6.441 6.822 ( 0.196 1.386 -3.176) 3.471 7.627 ( -8.124 0.782 6.247) 10.278 7.777 ( -5.637 -12.120 -1.527) 13.454 8.225 ( -1.073 2.291 2.275) 3.403 8.247 ( -0.734 0.026 0.479) 0.877 8.533 ( 0.639 22.970 0.198) 22.980 8.573 ( 0.691 24.398 0.179) 24.409 8.814 ( 0.093 -1.643 2.023) 2.608 8.850 ( 3.261 -3.066 -1.291) 4.659 9.252 ( -5.545 0.666 6.099) 8.270 9.311 ( -5.442 -5.183 2.021) 7.782 9.546 ( 1.866 -4.276 -2.881) 5.483 9.573 ( 2.392 -5.262 -3.780) 6.906 9.745 ( 0.122 -1.375 1.493) 2.033 9.791 ( 0.334 -2.277 -1.195) 2.593 10.011 ( -2.174 0.541 5.561) 5.995 10.062 ( -1.644 -4.323 0.899) 4.712 10.334 ( -1.904 -5.883 0.720) 6.225 10.419 ( -4.206 -12.329 -6.107) 14.388 12.006 ( 0.973 3.983 -1.339) 4.313 12.014 ( 0.407 3.553 -2.103) 4.149 12.535 ( 5.611 3.525 3.353) 7.426 12.647 ( 10.825 -7.695 2.953) 13.606 12.913 ( -2.613 4.194 0.651) 4.984 12.976 ( -0.201 -2.350 -0.395) 2.391 13.331 ( -1.188 2.774 -2.685) 4.039 13.364 ( -2.488 -0.280 -5.524) 6.065 13.808 ( -3.098 8.523 2.628) 9.441 13.881 ( -3.826 3.354 -1.513) 5.308 14.334 ( -8.669 4.320 -1.627) 9.821 14.453 ( -9.234 -4.690 -0.717) 10.382 14.536 ( 2.708 -0.988 -0.802) 2.992 14.551 ( -3.148 -1.591 -0.017) 3.528 15.200 ( 4.043 4.034 -2.246) 6.137 15.235 ( 3.734 0.967 -1.812) 4.261 15.836 ( -6.659 8.207 3.985) 11.295 15.929 ( -3.052 -0.424 -1.666) 3.503 16.081 ( -2.437 3.361 1.758) 4.509 16.142 ( -4.945 -0.097 0.019) 4.946 16.451 ( -7.506 -0.867 1.469) 7.697 16.480 ( 2.612 -0.375 1.891) 3.247 16.611 ( 3.537 0.578 1.998) 4.103 16.748 ( -2.076 -12.199 -3.927) 12.982 17.228 ( -0.654 1.246 0.487) 1.490 17.292 ( 5.086 -5.150 -0.436) 7.251 18.018 ( -9.799 14.238 -2.582) 17.476 18.235 ( -4.855 -6.579 -2.210) 8.470 18.442 ( 2.258 0.460 -0.016) 2.304 18.464 ( 2.884 -1.717 0.161) 3.361 18.582 ( 4.956 5.158 -1.532) 7.315 18.665 ( 4.388 -2.778 -1.715) 5.469 ======================= Grid point 110 (43/45) ======================= q-point: ( 0.25 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.631 ( 8.788 4.401 4.237) 10.703 1.717 ( 9.474 -3.163 5.005) 11.172 1.854 ( 5.356 10.503 3.077) 12.184 1.964 ( 3.561 12.661 -0.327) 13.157 1.987 ( 2.043 -2.003 0.310) 2.878 2.127 ( 4.167 -0.718 -2.809) 5.076 2.245 ( 2.745 2.233 -0.300) 3.551 2.314 ( 0.233 -6.189 2.100) 6.540 2.360 ( 3.032 7.995 1.923) 8.764 2.564 ( -0.391 -2.602 -2.614) 3.710 2.609 ( 13.459 0.345 7.566) 15.444 2.708 ( 8.930 -5.029 -1.425) 10.347 2.772 ( -2.714 11.145 3.123) 11.889 2.845 ( 4.606 5.665 -0.970) 7.366 2.968 ( -2.816 -1.926 3.995) 5.254 3.028 ( 1.544 -7.015 -6.368) 9.599 3.076 ( -0.938 2.584 -2.396) 3.646 3.217 ( 1.958 -11.818 -0.417) 11.986 3.348 ( 0.539 1.474 3.368) 3.716 3.385 ( -3.369 -1.262 -0.836) 3.693 3.488 ( -2.453 7.085 1.548) 7.656 3.508 ( -0.251 6.398 -4.676) 7.928 3.567 ( 3.748 0.049 -0.329) 3.763 3.631 ( -2.017 -5.434 2.947) 6.502 3.767 ( -1.250 4.470 -4.658) 6.576 3.843 ( -3.622 -2.160 -8.653) 9.626 3.992 ( 0.951 2.586 -0.921) 2.905 4.024 ( 2.408 9.375 -2.911) 10.107 4.044 ( -2.051 0.612 0.644) 2.235 4.162 ( 2.012 2.079 -2.600) 3.890 4.190 ( -0.818 -1.388 0.111) 1.615 4.224 ( -1.381 -4.395 -0.909) 4.696 4.335 ( -2.014 13.767 1.123) 13.959 4.399 ( -4.545 7.182 -4.139) 9.453 4.574 ( -2.212 3.571 -0.220) 4.207 4.613 ( -2.524 -0.967 -2.502) 3.683 4.743 ( -1.861 -11.243 2.784) 11.731 4.815 ( -2.944 -8.311 -3.018) 9.319 4.952 ( -3.483 -0.766 4.574) 5.800 5.002 ( -0.227 -7.219 2.071) 7.513 5.096 ( -3.035 2.743 0.957) 4.201 5.132 ( -5.303 2.384 -0.090) 5.815 5.165 ( -6.555 -3.529 -0.629) 7.471 5.340 ( 4.858 -11.055 2.809) 12.398 5.450 ( -1.034 -6.974 3.317) 7.791 5.479 ( 2.065 -1.560 6.139) 6.662 5.530 ( 0.346 3.157 -3.250) 4.544 5.644 ( 4.458 -5.869 -7.157) 10.273 5.843 ( -1.590 3.236 1.003) 3.743 5.945 ( -3.755 -5.135 2.730) 6.922 5.999 ( 2.843 5.411 3.008) 6.813 6.158 ( 3.350 -7.837 2.955) 9.021 6.307 ( -4.817 2.464 0.517) 5.436 6.345 ( -3.569 4.134 -2.696) 6.091 6.399 ( -3.681 -5.684 1.209) 6.879 6.451 ( -1.965 -6.076 -2.475) 6.848 6.734 ( -1.024 7.875 -0.034) 7.941 6.842 ( 1.865 -0.145 -1.883) 2.654 7.421 ( -10.448 2.174 3.629) 11.272 7.626 ( -7.793 -15.243 0.340) 17.123 8.218 ( 0.751 3.052 1.185) 3.359 8.259 ( 2.182 -0.544 0.241) 2.262 8.546 ( -0.056 24.169 2.092) 24.259 8.581 ( 0.844 26.520 -1.225) 26.561 8.778 ( -3.434 4.751 3.755) 6.962 8.941 ( 4.409 -8.799 -1.704) 9.989 9.083 ( -9.410 0.486 3.616) 10.092 9.211 ( -3.526 -12.414 0.548) 12.916 9.599 ( 3.023 -1.433 -0.629) 3.404 9.648 ( 4.319 -2.500 -2.728) 5.687 9.744 ( -0.191 1.489 -1.048) 1.831 9.808 ( 1.361 -0.943 -0.538) 1.741 9.966 ( -2.086 -0.804 3.904) 4.499 10.033 ( -0.651 -6.032 -1.396) 6.225 10.271 ( -4.368 -7.042 -0.343) 8.294 10.327 ( -3.871 -11.966 0.097) 12.577 12.001 ( -1.045 3.273 -1.855) 3.904 12.029 ( 0.315 0.445 -4.160) 4.196 12.648 ( 2.581 10.449 7.572) 13.160 12.785 ( -0.987 -1.241 0.543) 1.676 12.901 ( 1.227 5.257 -0.111) 5.399 13.040 ( 9.786 -7.965 -5.566) 13.791 13.271 ( -4.074 4.836 -1.716) 6.553 13.349 ( 1.635 -3.063 -0.873) 3.581 13.761 ( -0.272 3.958 0.526) 4.002 13.819 ( -1.342 0.507 -0.004) 1.435 14.147 ( -8.176 0.930 1.266) 8.326 14.247 ( -9.094 -7.022 -0.046) 11.490 14.529 ( 0.787 2.582 -1.851) 3.273 14.586 ( 1.692 -2.710 -2.263) 3.915 15.225 ( -1.777 3.909 -1.371) 4.507 15.254 ( -2.029 1.837 -0.277) 2.751 15.602 ( -13.531 10.569 2.992) 17.428 15.778 ( -10.786 -2.371 0.487) 11.055 15.908 ( -14.269 -1.491 -0.097) 14.347 15.954 ( -11.021 -3.269 -2.287) 11.721 16.434 ( 5.857 10.850 2.462) 12.574 16.624 ( 9.140 6.696 -0.834) 11.361 16.691 ( 7.498 -9.078 5.637) 13.054 16.850 ( 10.217 -11.495 -6.505) 16.698 17.233 ( 0.833 6.588 0.059) 6.641 17.413 ( 4.862 -10.721 0.047) 11.772 17.798 ( -10.934 14.260 -0.901) 17.992 18.069 ( -10.073 -12.130 -0.501) 15.775 18.494 ( 2.327 1.542 0.068) 2.792 18.525 ( 2.644 -1.504 0.337) 3.060 18.669 ( 2.478 5.114 -0.774) 5.735 18.727 ( 1.300 -0.944 -0.777) 1.784 ======================= Grid point 111 (44/45) ======================= q-point: ( 0.38 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.844 ( 10.268 4.013 -0.523) 11.037 1.910 ( 6.105 -0.647 1.785) 6.393 1.975 ( 5.609 8.107 3.712) 10.534 2.000 ( 3.446 6.149 5.179) 8.747 2.100 ( 2.834 -1.916 3.293) 4.749 2.159 ( 1.099 -1.510 -2.595) 3.197 2.313 ( -1.181 -2.542 -1.329) 3.102 2.335 ( 3.194 -2.078 -4.689) 6.042 2.431 ( 4.357 9.819 3.945) 11.444 2.568 ( 2.412 5.796 -3.536) 7.206 2.737 ( -0.473 2.919 8.117) 8.639 2.797 ( 3.720 -0.823 -0.605) 3.857 2.851 ( -4.592 0.476 4.256) 6.279 2.893 ( 6.361 -4.133 -0.861) 7.635 2.955 ( 2.539 -4.476 -1.920) 5.493 2.980 ( -0.990 -3.184 -0.455) 3.366 3.118 ( -0.065 0.789 1.256) 1.485 3.191 ( -1.878 -4.480 -6.762) 8.326 3.330 ( -1.950 2.253 -0.362) 3.001 3.345 ( -0.286 -2.999 0.737) 3.101 3.418 ( -1.343 5.224 -1.401) 5.573 3.461 ( -4.444 6.324 -3.021) 8.299 3.558 ( -7.433 0.319 -0.183) 7.442 3.667 ( 2.308 -4.887 0.283) 5.412 3.746 ( 2.180 -0.250 -4.836) 5.310 3.782 ( 0.840 -1.566 -5.680) 5.952 3.992 ( -5.012 9.459 -1.288) 10.782 4.059 ( 3.560 2.899 2.695) 5.323 4.123 ( 1.422 -2.082 -0.313) 2.540 4.140 ( 3.098 0.928 -2.283) 3.958 4.225 ( 3.410 3.366 1.358) 4.980 4.263 ( 2.093 2.692 0.079) 3.411 4.316 ( 0.181 0.675 -2.295) 2.399 4.346 ( 4.549 0.163 0.023) 4.552 4.596 ( 2.119 4.210 0.806) 4.782 4.624 ( 2.878 1.151 -1.493) 3.441 4.709 ( -0.293 -0.658 1.588) 1.744 4.792 ( -2.559 -6.525 -1.548) 7.177 4.845 ( -4.313 -2.091 0.256) 4.800 4.926 ( -5.523 -7.439 1.593) 9.401 4.947 ( -6.598 0.524 -0.210) 6.622 5.048 ( -3.077 -5.678 -0.160) 6.460 5.145 ( -0.998 5.430 1.928) 5.848 5.303 ( -6.791 -7.583 3.355) 10.718 5.393 ( -1.081 7.572 2.521) 8.053 5.534 ( 2.679 4.182 -0.354) 4.979 5.626 ( 4.556 -3.461 6.674) 8.791 5.702 ( 0.427 1.909 0.010) 1.956 5.839 ( -3.679 -1.747 1.596) 4.375 5.891 ( 5.077 -9.506 -6.170) 12.418 6.017 ( -2.409 5.534 2.381) 6.488 6.125 ( -6.241 6.211 0.056) 8.805 6.182 ( -6.006 -9.511 1.623) 11.365 6.272 ( -1.219 -4.549 -5.112) 6.951 6.327 ( -2.339 -3.237 1.217) 4.175 6.395 ( -1.828 -3.396 -2.091) 4.387 6.737 ( 0.772 6.664 -1.870) 6.965 6.901 ( 3.591 -5.082 -2.074) 6.559 7.215 ( -8.588 5.150 1.864) 10.186 7.480 ( -5.383 -17.127 1.828) 18.045 8.251 ( 1.968 6.320 0.477) 6.637 8.339 ( 5.010 -1.912 0.840) 5.428 8.532 ( -0.949 24.954 1.675) 25.028 8.604 ( 0.714 19.913 0.202) 19.926 8.693 ( -3.613 12.453 3.915) 13.544 8.885 ( -8.091 2.774 2.065) 8.799 9.022 ( 2.447 -11.071 -0.941) 11.377 9.164 ( -1.137 -18.533 0.089) 18.568 9.662 ( 2.058 3.399 1.840) 4.379 9.693 ( 0.362 5.135 -0.931) 5.232 9.798 ( 5.053 -3.223 -0.683) 6.032 9.849 ( 2.815 -3.155 -2.023) 4.687 9.919 ( -2.330 -1.307 1.994) 3.333 10.034 ( 0.047 -5.270 -2.459) 5.816 10.158 ( -5.607 -7.923 -0.579) 9.723 10.260 ( -2.554 -13.409 0.844) 13.676 11.973 ( -1.287 2.854 -2.389) 3.938 12.025 ( -0.430 -2.351 -6.394) 6.826 12.619 ( -3.214 9.386 5.491) 11.339 12.721 ( -3.934 -1.253 -1.198) 4.299 12.940 ( 2.125 17.813 -2.391) 18.097 13.191 ( -1.408 10.923 -0.707) 11.036 13.281 ( 8.421 -14.449 0.514) 16.732 13.407 ( 2.994 -9.291 0.810) 9.795 13.814 ( 4.204 -0.560 0.832) 4.322 13.830 ( 2.584 -1.694 -0.328) 3.107 14.004 ( -5.072 -0.131 1.677) 5.343 14.082 ( -6.547 -7.016 0.564) 9.613 14.569 ( 2.327 2.188 -2.856) 4.284 14.615 ( 1.281 -2.142 -4.136) 4.831 15.147 ( -7.404 2.012 -1.261) 7.775 15.161 ( -3.001 1.162 -2.032) 3.806 15.405 ( -2.836 8.786 2.631) 9.600 15.543 ( -9.627 -2.775 2.424) 10.309 15.603 ( -12.607 3.715 -0.451) 13.151 15.700 ( -12.121 -3.560 0.272) 12.636 16.592 ( 6.982 13.192 -0.064) 14.926 16.833 ( 10.865 11.710 -0.131) 15.975 16.899 ( 8.954 -14.578 1.268) 17.155 17.109 ( 13.451 -13.575 -1.942) 19.209 17.248 ( 0.741 11.493 0.197) 11.519 17.446 ( -4.343 2.487 -0.558) 5.035 17.592 ( -5.576 -2.004 0.672) 5.963 17.821 ( -13.056 -14.013 0.208) 19.153 18.535 ( 1.514 2.482 -0.398) 2.934 18.571 ( 1.632 -1.155 -0.173) 2.007 18.690 ( -0.011 4.010 0.047) 4.010 18.728 ( -0.798 0.031 -0.034) 0.799 ======================= Grid point 112 (45/45) ======================= q-point: (-0.50 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.970 ( -0.000 6.328 4.473) 7.749 1.995 ( 0.000 7.783 1.705) 7.967 2.019 ( 0.000 6.630 0.068) 6.630 2.071 ( 0.000 -3.020 1.088) 3.210 2.081 ( 0.000 -1.796 2.572) 3.137 2.220 ( 0.000 -9.078 0.068) 9.078 2.260 ( -0.000 6.017 -2.990) 6.719 2.360 ( 0.000 -3.788 -2.752) 4.682 2.507 ( 0.000 7.677 5.188) 9.265 2.606 ( 0.000 12.118 -2.572) 12.388 2.711 ( 0.000 -11.319 4.567) 12.205 2.796 ( 0.000 -0.788 6.125) 6.176 2.854 ( 0.000 5.695 -0.781) 5.748 2.939 ( 0.000 -2.828 1.435) 3.172 2.965 ( 0.000 -4.074 -2.691) 4.882 3.009 ( 0.000 -2.277 -2.036) 3.055 3.117 ( -0.000 -0.260 -2.475) 2.489 3.167 ( 0.000 -4.069 -4.262) 5.892 3.295 ( 0.000 7.025 0.793) 7.069 3.336 ( 0.000 -3.347 1.444) 3.645 3.382 ( 0.000 0.646 -4.267) 4.315 3.417 ( 0.000 -2.059 -6.812) 7.116 3.470 ( 0.000 12.593 -4.251) 13.291 3.699 ( 0.000 -6.902 -3.270) 7.637 3.777 ( 0.000 -0.672 0.326) 0.747 3.813 ( -0.000 -3.580 -1.424) 3.853 3.879 ( 0.000 15.426 1.921) 15.545 4.102 ( 0.000 -3.598 -0.366) 3.616 4.128 ( 0.000 5.435 0.878) 5.505 4.229 ( -0.000 2.936 -1.676) 3.381 4.271 ( -0.000 5.435 3.350) 6.384 4.278 ( 0.000 -10.098 1.245) 10.174 4.341 ( 0.000 -2.621 -3.711) 4.543 4.511 ( -0.000 -12.044 4.254) 12.773 4.526 ( 0.000 11.549 0.569) 11.563 4.675 ( 0.000 -0.615 -0.948) 1.130 4.740 ( 0.000 4.602 -1.987) 5.012 4.746 ( -0.000 0.263 1.990) 2.007 4.817 ( 0.000 -8.507 0.237) 8.511 4.838 ( 0.000 7.639 -0.438) 7.651 4.855 ( -0.000 -7.174 -2.598) 7.630 5.031 ( 0.000 -10.920 -0.312) 10.925 5.089 ( 0.000 5.651 1.485) 5.843 5.199 ( 0.000 -5.549 2.963) 6.291 5.415 ( 0.000 12.056 2.455) 12.304 5.550 ( 0.000 12.579 6.497) 14.158 5.630 ( 0.000 -3.292 1.566) 3.645 5.717 ( 0.000 -1.785 2.457) 3.037 5.854 ( 0.000 -1.248 3.184) 3.419 5.909 ( -0.000 7.780 2.849) 8.285 5.989 ( 0.000 -9.253 -7.950) 12.199 6.050 ( 0.000 4.242 -4.500) 6.185 6.109 ( 0.000 -9.653 1.385) 9.752 6.260 ( 0.000 -12.846 -9.128) 15.759 6.298 ( 0.000 2.054 3.018) 3.651 6.384 ( 0.000 -2.553 0.845) 2.689 6.747 ( 0.000 5.781 -2.471) 6.287 6.964 ( 0.000 -15.138 -3.869) 15.625 7.097 ( 0.000 14.335 2.544) 14.558 7.420 ( 0.000 -17.787 2.459) 17.956 8.278 ( 0.000 9.164 0.221) 9.166 8.419 ( 0.000 -4.210 1.154) 4.365 8.513 ( 0.000 23.594 1.646) 23.652 8.598 ( 0.000 6.378 4.589) 7.857 8.665 ( 0.000 24.535 0.112) 24.535 8.780 ( 0.000 7.479 2.138) 7.778 9.049 ( 0.000 -12.579 -0.988) 12.618 9.153 ( 0.000 -20.285 -0.007) 20.285 9.668 ( 0.000 7.264 1.059) 7.341 9.715 ( 0.000 4.527 1.385) 4.734 9.863 ( 0.000 3.348 1.443) 3.646 9.874 ( -0.000 -8.762 1.192) 8.842 9.936 ( 0.000 -9.620 -3.155) 10.124 9.996 ( -0.000 5.847 -2.900) 6.527 10.093 ( 0.000 -12.657 -1.073) 12.702 10.229 ( 0.000 -14.633 0.078) 14.633 11.958 ( 0.000 2.748 -2.796) 3.921 12.019 ( 0.000 -3.338 -7.532) 8.238 12.577 ( 0.000 8.436 4.286) 9.462 12.671 ( 0.000 -1.613 -1.331) 2.091 12.964 ( 0.000 22.002 -1.826) 22.078 13.174 ( 0.000 15.019 0.594) 15.030 13.380 ( 0.000 -19.535 1.081) 19.565 13.442 ( 0.000 -11.449 1.611) 11.562 13.855 ( 0.000 0.182 0.259) 0.316 13.916 ( 0.000 -6.154 0.072) 6.154 13.945 ( 0.000 -0.433 1.288) 1.359 13.981 ( 0.000 -3.862 1.059) 4.005 14.595 ( 0.000 1.805 -2.354) 2.966 14.636 ( 0.000 -2.243 -5.696) 6.121 15.049 ( 0.000 4.368 -2.276) 4.925 15.130 ( 0.000 -2.646 -3.121) 4.092 15.422 ( 0.000 4.225 4.455) 6.140 15.449 ( 0.000 4.261 0.576) 4.300 15.449 ( -0.000 2.032 1.926) 2.800 15.510 ( -0.000 -2.033 0.683) 2.145 16.672 ( 0.000 13.252 -1.686) 13.359 16.981 ( 0.000 -17.089 -1.457) 17.151 17.024 ( 0.000 15.922 1.784) 16.021 17.237 ( -0.000 6.517 -0.073) 6.518 17.306 ( 0.000 13.519 -0.074) 13.519 17.361 ( 0.000 -6.650 1.410) 6.798 17.568 ( 0.000 -15.827 -0.086) 15.827 17.596 ( 0.000 -15.250 0.070) 15.250 18.553 ( 0.000 2.952 -0.855) 3.073 18.589 ( 0.000 -0.937 -0.705) 1.172 18.687 ( 0.000 3.409 0.441) 3.437 18.715 ( 0.000 0.367 0.460) 0.588 =================== 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 3/21600 10.0 711.826 1003.670 785.996 0.000 0.000 -0.000 3/21600 20.0 111.084 109.284 104.406 0.000 0.000 -0.000 3/21600 30.0 42.425 39.468 37.538 0.000 0.000 -0.000 3/21600 40.0 23.669 22.042 20.513 0.000 0.000 -0.000 3/21600 50.0 15.938 15.101 13.709 0.000 0.000 -0.000 3/21600 60.0 11.928 11.570 10.225 0.000 0.000 -0.000 3/21600 70.0 9.525 9.483 8.146 0.000 0.000 -0.000 3/21600 80.0 7.934 8.113 6.772 0.000 0.000 -0.000 3/21600 90.0 6.806 7.139 5.797 0.000 0.000 -0.000 3/21600 100.0 5.964 6.405 5.070 0.000 0.000 -0.000 3/21600 110.0 5.310 5.825 4.505 0.000 0.000 -0.000 3/21600 120.0 4.788 5.351 4.054 0.000 0.000 -0.000 3/21600 130.0 4.361 4.954 3.686 0.000 0.000 -0.000 3/21600 140.0 4.006 4.614 3.379 0.000 0.000 -0.000 3/21600 150.0 3.705 4.320 3.119 0.000 0.000 -0.000 3/21600 160.0 3.447 4.062 2.897 0.000 0.000 -0.000 3/21600 170.0 3.223 3.833 2.704 0.000 0.000 -0.000 3/21600 180.0 3.027 3.629 2.536 0.000 0.000 -0.000 3/21600 190.0 2.855 3.446 2.387 0.000 0.000 -0.000 3/21600 200.0 2.701 3.280 2.256 0.000 0.000 -0.000 3/21600 210.0 2.563 3.130 2.138 0.000 0.000 -0.000 3/21600 220.0 2.439 2.993 2.032 0.000 0.000 -0.000 3/21600 230.0 2.327 2.867 1.936 0.000 0.000 -0.000 3/21600 240.0 2.225 2.751 1.848 0.000 0.000 -0.000 3/21600 250.0 2.132 2.645 1.769 0.000 0.000 -0.000 3/21600 260.0 2.046 2.546 1.696 0.000 0.000 -0.000 3/21600 270.0 1.967 2.455 1.629 0.000 0.000 -0.000 3/21600 280.0 1.894 2.369 1.567 0.000 0.000 -0.000 3/21600 290.0 1.827 2.290 1.510 0.000 0.000 -0.000 3/21600 300.0 1.764 2.215 1.457 0.000 0.000 -0.000 3/21600 310.0 1.705 2.146 1.407 0.000 0.000 -0.000 3/21600 320.0 1.651 2.080 1.361 0.000 0.000 -0.000 3/21600 330.0 1.599 2.018 1.318 0.000 0.000 -0.000 3/21600 340.0 1.551 1.960 1.277 0.000 0.000 -0.000 3/21600 350.0 1.506 1.905 1.239 0.000 0.000 -0.000 3/21600 360.0 1.463 1.854 1.203 0.000 0.000 -0.000 3/21600 370.0 1.423 1.804 1.169 0.000 0.000 -0.000 3/21600 380.0 1.385 1.758 1.137 0.000 0.000 -0.000 3/21600 390.0 1.349 1.714 1.107 0.000 0.000 -0.000 3/21600 400.0 1.314 1.671 1.079 0.000 0.000 -0.000 3/21600 410.0 1.282 1.631 1.051 0.000 0.000 -0.000 3/21600 420.0 1.251 1.593 1.026 0.000 0.000 -0.000 3/21600 430.0 1.221 1.557 1.001 0.000 0.000 -0.000 3/21600 440.0 1.193 1.522 0.978 0.000 0.000 -0.000 3/21600 450.0 1.167 1.489 0.955 0.000 0.000 -0.000 3/21600 460.0 1.141 1.457 0.934 0.000 0.000 -0.000 3/21600 470.0 1.116 1.426 0.914 0.000 0.000 -0.000 3/21600 480.0 1.093 1.397 0.894 0.000 0.000 -0.000 3/21600 490.0 1.070 1.369 0.875 0.000 0.000 -0.000 3/21600 500.0 1.049 1.342 0.858 0.000 0.000 -0.000 3/21600 510.0 1.028 1.316 0.840 0.000 0.000 -0.000 3/21600 520.0 1.008 1.291 0.824 0.000 0.000 -0.000 3/21600 530.0 0.989 1.267 0.808 0.000 0.000 -0.000 3/21600 540.0 0.970 1.243 0.793 0.000 0.000 -0.000 3/21600 550.0 0.953 1.221 0.778 0.000 0.000 -0.000 3/21600 560.0 0.936 1.199 0.764 0.000 0.000 -0.000 3/21600 570.0 0.919 1.179 0.750 0.000 0.000 -0.000 3/21600 580.0 0.903 1.159 0.737 0.000 0.000 -0.000 3/21600 590.0 0.888 1.139 0.724 0.000 0.000 -0.000 3/21600 600.0 0.873 1.120 0.712 0.000 0.000 -0.000 3/21600 610.0 0.858 1.102 0.700 0.000 0.000 -0.000 3/21600 620.0 0.844 1.084 0.689 0.000 0.000 -0.000 3/21600 630.0 0.831 1.067 0.678 0.000 0.000 -0.000 3/21600 640.0 0.818 1.051 0.667 0.000 0.000 -0.000 3/21600 650.0 0.805 1.035 0.657 0.000 0.000 -0.000 3/21600 660.0 0.793 1.019 0.647 0.000 0.000 -0.000 3/21600 670.0 0.781 1.004 0.637 0.000 0.000 -0.000 3/21600 680.0 0.770 0.990 0.627 0.000 0.000 -0.000 3/21600 690.0 0.758 0.975 0.618 0.000 0.000 -0.000 3/21600 700.0 0.748 0.962 0.609 0.000 0.000 -0.000 3/21600 710.0 0.737 0.948 0.601 0.000 0.000 -0.000 3/21600 720.0 0.727 0.935 0.592 0.000 0.000 -0.000 3/21600 730.0 0.717 0.922 0.584 0.000 0.000 -0.000 3/21600 740.0 0.707 0.910 0.576 0.000 0.000 -0.000 3/21600 750.0 0.698 0.898 0.568 0.000 0.000 -0.000 3/21600 760.0 0.688 0.886 0.561 0.000 0.000 -0.000 3/21600 770.0 0.679 0.875 0.553 0.000 0.000 -0.000 3/21600 780.0 0.671 0.864 0.546 0.000 0.000 -0.000 3/21600 790.0 0.662 0.853 0.539 0.000 0.000 -0.000 3/21600 800.0 0.654 0.842 0.532 0.000 0.000 -0.000 3/21600 810.0 0.646 0.832 0.526 0.000 0.000 -0.000 3/21600 820.0 0.638 0.822 0.519 0.000 0.000 -0.000 3/21600 830.0 0.630 0.812 0.513 0.000 0.000 -0.000 3/21600 840.0 0.623 0.802 0.507 0.000 0.000 -0.000 3/21600 850.0 0.615 0.793 0.501 0.000 0.000 -0.000 3/21600 860.0 0.608 0.784 0.495 0.000 0.000 -0.000 3/21600 870.0 0.601 0.775 0.489 0.000 0.000 -0.000 3/21600 880.0 0.594 0.766 0.484 0.000 0.000 -0.000 3/21600 890.0 0.588 0.757 0.478 0.000 0.000 -0.000 3/21600 900.0 0.581 0.749 0.473 0.000 0.000 -0.000 3/21600 910.0 0.575 0.741 0.468 0.000 0.000 -0.000 3/21600 920.0 0.568 0.733 0.462 0.000 0.000 -0.000 3/21600 930.0 0.562 0.725 0.457 0.000 0.000 -0.000 3/21600 940.0 0.556 0.717 0.452 0.000 0.000 -0.000 3/21600 950.0 0.550 0.710 0.448 0.000 0.000 -0.000 3/21600 960.0 0.545 0.702 0.443 0.000 0.000 -0.000 3/21600 970.0 0.539 0.695 0.438 0.000 0.000 -0.000 3/21600 980.0 0.534 0.688 0.434 0.000 0.000 -0.000 3/21600 990.0 0.528 0.681 0.430 0.000 0.000 -0.000 3/21600 1000.0 0.523 0.675 0.425 0.000 0.000 -0.000 3/21600 Thermal conductivity related properties were written into "kappa-m855.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 02:50:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|