----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 00:24:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3mc (186) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.755074694620202 0.000000000000000 0.000000000000000 b -2.877537347310101 4.984040886218065 0.000000000000000 c 0.000000000000000 0.000000000000000 9.374616680000001 Atomic positions (fractional): *1 F 0.51867834765550 0.48132165234450 0.64325896799305 18.998 2 F 0.03735669531101 0.51867834765550 0.14325896799305 18.998 3 F 0.48132165234450 0.96264330468899 0.14325896799305 18.998 4 F 0.51867834765550 0.03735669531101 0.64325896799305 18.998 5 F 0.96264330468899 0.48132165234450 0.64325896799305 18.998 6 F 0.48132165234450 0.51867834765550 0.14325896799305 18.998 *7 F 0.18143431063833 0.81856568936167 0.36413919652010 18.998 8 F 0.36286862127667 0.18143431063833 0.86413919652010 18.998 9 F 0.81856568936167 0.63713137872333 0.86413919652010 18.998 10 F 0.18143431063833 0.36286862127667 0.36413919652010 18.998 11 F 0.63713137872333 0.81856568936167 0.36413919652010 18.998 12 F 0.81856568936167 0.18143431063833 0.86413919652010 18.998 *13 K 0.00000000000000 0.00000000000000 0.09759365446078 39.098 14 K 0.00000000000000 0.00000000000000 0.59759365446078 39.098 *15 K 0.66666666666667 0.33333333333333 0.37305445645900 39.098 16 K 0.33333333333333 0.66666666666667 0.87305445645900 39.098 *17 Ge 0.66666666666667 0.33333333333333 0.75715735554078 72.640 18 Ge 0.33333333333333 0.66666666666667 0.25715735554078 72.640 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.755074694620202 0.000000000000000 0.000000000000000 b -2.877537347310101 4.984040886218065 0.000000000000000 c 0.000000000000000 0.000000000000000 9.374616680000001 Atomic positions (fractional): *1 F 0.51867834765550 0.48132165234450 0.64325896799305 18.998 > 1 2 F 0.03735669531101 0.51867834765550 0.14325896799305 18.998 > 2 3 F 0.48132165234450 0.96264330468899 0.14325896799305 18.998 > 3 4 F 0.51867834765550 0.03735669531101 0.64325896799305 18.998 > 4 5 F 0.96264330468899 0.48132165234450 0.64325896799305 18.998 > 5 6 F 0.48132165234450 0.51867834765550 0.14325896799305 18.998 > 6 *7 F 0.18143431063833 0.81856568936167 0.36413919652010 18.998 > 7 8 F 0.36286862127667 0.18143431063833 0.86413919652010 18.998 > 8 9 F 0.81856568936167 0.63713137872333 0.86413919652010 18.998 > 9 10 F 0.18143431063833 0.36286862127667 0.36413919652010 18.998 > 10 11 F 0.63713137872333 0.81856568936167 0.36413919652010 18.998 > 11 12 F 0.81856568936167 0.18143431063833 0.86413919652010 18.998 > 12 *13 K 0.00000000000000 0.00000000000000 0.09759365446078 39.098 > 13 14 K 0.00000000000000 0.00000000000000 0.59759365446078 39.098 > 14 *15 K 0.66666666666667 0.33333333333333 0.37305445645900 39.098 > 15 16 K 0.33333333333333 0.66666666666667 0.87305445645900 39.098 > 16 *17 Ge 0.66666666666667 0.33333333333333 0.75715735554078 72.640 > 17 18 Ge 0.33333333333333 0.66666666666667 0.25715735554078 72.640 > 18 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.510149389240404 0.000000000000000 0.000000000000000 b -5.755074694620202 9.968081772436131 0.000000000000000 c 0.000000000000000 0.000000000000000 18.749233360000002 Atomic positions (fractional): *1 F 0.25933917382775 0.24066082617225 0.32162948399653 18.998 > 1 2 F 0.75933917382775 0.24066082617225 0.32162948399653 18.998 > 1 3 F 0.25933917382775 0.74066082617225 0.32162948399653 18.998 > 1 4 F 0.75933917382775 0.74066082617225 0.32162948399653 18.998 > 1 5 F 0.25933917382775 0.24066082617225 0.82162948399653 18.998 > 1 6 F 0.75933917382775 0.24066082617225 0.82162948399653 18.998 > 1 7 F 0.25933917382775 0.74066082617225 0.82162948399653 18.998 > 1 8 F 0.75933917382775 0.74066082617225 0.82162948399653 18.998 > 1 9 F 0.01867834765550 0.25933917382775 0.07162948399653 18.998 > 2 10 F 0.51867834765550 0.25933917382775 0.07162948399653 18.998 > 2 11 F 0.01867834765550 0.75933917382775 0.07162948399653 18.998 > 2 12 F 0.51867834765550 0.75933917382775 0.07162948399653 18.998 > 2 13 F 0.01867834765550 0.25933917382775 0.57162948399653 18.998 > 2 14 F 0.51867834765550 0.25933917382775 0.57162948399653 18.998 > 2 15 F 0.01867834765550 0.75933917382775 0.57162948399653 18.998 > 2 16 F 0.51867834765550 0.75933917382775 0.57162948399653 18.998 > 2 17 F 0.24066082617225 0.48132165234450 0.07162948399653 18.998 > 3 18 F 0.74066082617225 0.48132165234450 0.07162948399653 18.998 > 3 19 F 0.24066082617225 0.98132165234450 0.07162948399653 18.998 > 3 20 F 0.74066082617225 0.98132165234450 0.07162948399653 18.998 > 3 21 F 0.24066082617225 0.48132165234450 0.57162948399653 18.998 > 3 22 F 0.74066082617225 0.48132165234450 0.57162948399653 18.998 > 3 23 F 0.24066082617225 0.98132165234450 0.57162948399653 18.998 > 3 24 F 0.74066082617225 0.98132165234450 0.57162948399653 18.998 > 3 25 F 0.25933917382775 0.01867834765550 0.32162948399653 18.998 > 4 26 F 0.75933917382775 0.01867834765550 0.32162948399653 18.998 > 4 27 F 0.25933917382775 0.51867834765550 0.32162948399653 18.998 > 4 28 F 0.75933917382775 0.51867834765550 0.32162948399653 18.998 > 4 29 F 0.25933917382775 0.01867834765550 0.82162948399653 18.998 > 4 30 F 0.75933917382775 0.01867834765550 0.82162948399653 18.998 > 4 31 F 0.25933917382775 0.51867834765550 0.82162948399653 18.998 > 4 32 F 0.75933917382775 0.51867834765550 0.82162948399653 18.998 > 4 33 F 0.48132165234450 0.24066082617225 0.32162948399653 18.998 > 5 34 F 0.98132165234450 0.24066082617225 0.32162948399653 18.998 > 5 35 F 0.48132165234450 0.74066082617225 0.32162948399653 18.998 > 5 36 F 0.98132165234450 0.74066082617225 0.32162948399653 18.998 > 5 37 F 0.48132165234450 0.24066082617225 0.82162948399653 18.998 > 5 38 F 0.98132165234450 0.24066082617225 0.82162948399653 18.998 > 5 39 F 0.48132165234450 0.74066082617225 0.82162948399653 18.998 > 5 40 F 0.98132165234450 0.74066082617225 0.82162948399653 18.998 > 5 41 F 0.24066082617225 0.25933917382775 0.07162948399653 18.998 > 6 42 F 0.74066082617225 0.25933917382775 0.07162948399653 18.998 > 6 43 F 0.24066082617225 0.75933917382775 0.07162948399653 18.998 > 6 44 F 0.74066082617225 0.75933917382775 0.07162948399653 18.998 > 6 45 F 0.24066082617225 0.25933917382775 0.57162948399653 18.998 > 6 46 F 0.74066082617225 0.25933917382775 0.57162948399653 18.998 > 6 47 F 0.24066082617225 0.75933917382775 0.57162948399653 18.998 > 6 48 F 0.74066082617225 0.75933917382775 0.57162948399653 18.998 > 6 *49 F 0.09071715531917 0.40928284468083 0.18206959826005 18.998 > 7 50 F 0.59071715531917 0.40928284468083 0.18206959826005 18.998 > 7 51 F 0.09071715531917 0.90928284468083 0.18206959826005 18.998 > 7 52 F 0.59071715531917 0.90928284468083 0.18206959826005 18.998 > 7 53 F 0.09071715531917 0.40928284468083 0.68206959826005 18.998 > 7 54 F 0.59071715531917 0.40928284468083 0.68206959826005 18.998 > 7 55 F 0.09071715531917 0.90928284468083 0.68206959826005 18.998 > 7 56 F 0.59071715531917 0.90928284468083 0.68206959826005 18.998 > 7 57 F 0.18143431063833 0.09071715531917 0.43206959826005 18.998 > 8 58 F 0.68143431063833 0.09071715531917 0.43206959826005 18.998 > 8 59 F 0.18143431063833 0.59071715531917 0.43206959826005 18.998 > 8 60 F 0.68143431063833 0.59071715531917 0.43206959826005 18.998 > 8 61 F 0.18143431063833 0.09071715531917 0.93206959826005 18.998 > 8 62 F 0.68143431063833 0.09071715531917 0.93206959826005 18.998 > 8 63 F 0.18143431063833 0.59071715531917 0.93206959826005 18.998 > 8 64 F 0.68143431063833 0.59071715531917 0.93206959826005 18.998 > 8 65 F 0.40928284468083 0.31856568936167 0.43206959826005 18.998 > 9 66 F 0.90928284468083 0.31856568936167 0.43206959826005 18.998 > 9 67 F 0.40928284468083 0.81856568936167 0.43206959826005 18.998 > 9 68 F 0.90928284468083 0.81856568936167 0.43206959826005 18.998 > 9 69 F 0.40928284468083 0.31856568936167 0.93206959826005 18.998 > 9 70 F 0.90928284468083 0.31856568936167 0.93206959826005 18.998 > 9 71 F 0.40928284468083 0.81856568936167 0.93206959826005 18.998 > 9 72 F 0.90928284468083 0.81856568936167 0.93206959826005 18.998 > 9 73 F 0.09071715531917 0.18143431063833 0.18206959826005 18.998 > 10 74 F 0.59071715531917 0.18143431063833 0.18206959826005 18.998 > 10 75 F 0.09071715531917 0.68143431063833 0.18206959826005 18.998 > 10 76 F 0.59071715531917 0.68143431063833 0.18206959826005 18.998 > 10 77 F 0.09071715531917 0.18143431063833 0.68206959826005 18.998 > 10 78 F 0.59071715531917 0.18143431063833 0.68206959826005 18.998 > 10 79 F 0.09071715531917 0.68143431063833 0.68206959826005 18.998 > 10 80 F 0.59071715531917 0.68143431063833 0.68206959826005 18.998 > 10 81 F 0.31856568936167 0.40928284468083 0.18206959826005 18.998 > 11 82 F 0.81856568936167 0.40928284468083 0.18206959826005 18.998 > 11 83 F 0.31856568936167 0.90928284468083 0.18206959826005 18.998 > 11 84 F 0.81856568936167 0.90928284468083 0.18206959826005 18.998 > 11 85 F 0.31856568936167 0.40928284468083 0.68206959826005 18.998 > 11 86 F 0.81856568936167 0.40928284468083 0.68206959826005 18.998 > 11 87 F 0.31856568936167 0.90928284468083 0.68206959826005 18.998 > 11 88 F 0.81856568936167 0.90928284468083 0.68206959826005 18.998 > 11 89 F 0.40928284468083 0.09071715531917 0.43206959826005 18.998 > 12 90 F 0.90928284468083 0.09071715531917 0.43206959826005 18.998 > 12 91 F 0.40928284468083 0.59071715531917 0.43206959826005 18.998 > 12 92 F 0.90928284468083 0.59071715531917 0.43206959826005 18.998 > 12 93 F 0.40928284468083 0.09071715531917 0.93206959826005 18.998 > 12 94 F 0.90928284468083 0.09071715531917 0.93206959826005 18.998 > 12 95 F 0.40928284468083 0.59071715531917 0.93206959826005 18.998 > 12 96 F 0.90928284468083 0.59071715531917 0.93206959826005 18.998 > 12 *97 K 0.00000000000000 0.00000000000000 0.04879682723039 39.098 > 13 98 K 0.50000000000000 0.00000000000000 0.04879682723039 39.098 > 13 99 K 0.00000000000000 0.50000000000000 0.04879682723039 39.098 > 13 100 K 0.50000000000000 0.50000000000000 0.04879682723039 39.098 > 13 101 K 0.00000000000000 0.00000000000000 0.54879682723039 39.098 > 13 102 K 0.50000000000000 0.00000000000000 0.54879682723039 39.098 > 13 103 K 0.00000000000000 0.50000000000000 0.54879682723039 39.098 > 13 104 K 0.50000000000000 0.50000000000000 0.54879682723039 39.098 > 13 105 K 0.00000000000000 0.00000000000000 0.29879682723039 39.098 > 14 106 K 0.50000000000000 0.00000000000000 0.29879682723039 39.098 > 14 107 K 0.00000000000000 0.50000000000000 0.29879682723039 39.098 > 14 108 K 0.50000000000000 0.50000000000000 0.29879682723039 39.098 > 14 109 K 0.00000000000000 0.00000000000000 0.79879682723039 39.098 > 14 110 K 0.50000000000000 0.00000000000000 0.79879682723039 39.098 > 14 111 K 0.00000000000000 0.50000000000000 0.79879682723039 39.098 > 14 112 K 0.50000000000000 0.50000000000000 0.79879682723039 39.098 > 14 *113 K 0.33333333333333 0.16666666666667 0.18652722822950 39.098 > 15 114 K 0.83333333333333 0.16666666666667 0.18652722822950 39.098 > 15 115 K 0.33333333333333 0.66666666666667 0.18652722822950 39.098 > 15 116 K 0.83333333333333 0.66666666666667 0.18652722822950 39.098 > 15 117 K 0.33333333333333 0.16666666666667 0.68652722822950 39.098 > 15 118 K 0.83333333333333 0.16666666666667 0.68652722822950 39.098 > 15 119 K 0.33333333333333 0.66666666666667 0.68652722822950 39.098 > 15 120 K 0.83333333333333 0.66666666666667 0.68652722822950 39.098 > 15 121 K 0.16666666666667 0.33333333333333 0.43652722822950 39.098 > 16 122 K 0.66666666666667 0.33333333333333 0.43652722822950 39.098 > 16 123 K 0.16666666666667 0.83333333333333 0.43652722822950 39.098 > 16 124 K 0.66666666666667 0.83333333333333 0.43652722822950 39.098 > 16 125 K 0.16666666666667 0.33333333333333 0.93652722822950 39.098 > 16 126 K 0.66666666666667 0.33333333333333 0.93652722822950 39.098 > 16 127 K 0.16666666666667 0.83333333333333 0.93652722822950 39.098 > 16 128 K 0.66666666666667 0.83333333333333 0.93652722822950 39.098 > 16 *129 Ge 0.33333333333333 0.16666666666667 0.37857867777039 72.640 > 17 130 Ge 0.83333333333333 0.16666666666667 0.37857867777039 72.640 > 17 131 Ge 0.33333333333333 0.66666666666667 0.37857867777039 72.640 > 17 132 Ge 0.83333333333333 0.66666666666667 0.37857867777039 72.640 > 17 133 Ge 0.33333333333333 0.16666666666667 0.87857867777039 72.640 > 17 134 Ge 0.83333333333333 0.16666666666667 0.87857867777039 72.640 > 17 135 Ge 0.33333333333333 0.66666666666667 0.87857867777039 72.640 > 17 136 Ge 0.83333333333333 0.66666666666667 0.87857867777039 72.640 > 17 137 Ge 0.16666666666667 0.33333333333333 0.12857867777039 72.640 > 18 138 Ge 0.66666666666667 0.33333333333333 0.12857867777039 72.640 > 18 139 Ge 0.16666666666667 0.83333333333333 0.12857867777039 72.640 > 18 140 Ge 0.66666666666667 0.83333333333333 0.12857867777039 72.640 > 18 141 Ge 0.16666666666667 0.33333333333333 0.62857867777039 72.640 > 18 142 Ge 0.66666666666667 0.33333333333333 0.62857867777039 72.640 > 18 143 Ge 0.16666666666667 0.83333333333333 0.62857867777039 72.640 > 18 144 Ge 0.66666666666667 0.83333333333333 0.62857867777039 72.640 > 18 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.0482455 -0.0000000 0.0000000 -0.0000000 2.0482455 0.0000000 0.0000000 0.0000000 2.0221557 -------------------------- Born effective charges -------------------------- 1 F -1.0004863 0.1191427 -0.1655357 0.1191427 -0.8629121 0.0955721 -0.1545331 0.0892198 -0.9423048 2 F -1.0004863 -0.1191427 -0.1655357 -0.1191427 -0.8629121 -0.0955721 -0.1545331 -0.0892198 -0.9423048 3 F -0.7941251 0.0000000 0.0000000 0.0000000 -1.0692733 0.1911441 0.0000000 0.1784395 -0.9423048 4 F -0.7941251 0.0000000 -0.0000000 0.0000000 -1.0692733 -0.1911441 0.0000000 -0.1784395 -0.9423048 5 F -1.0004863 -0.1191427 0.1655357 -0.1191427 -0.8629121 0.0955721 0.1545331 0.0892198 -0.9423048 6 F -1.0004863 0.1191427 0.1655357 0.1191427 -0.8629121 -0.0955721 0.1545331 -0.0892198 -0.9423048 7 F -1.0653700 0.1378232 0.2680970 0.1378232 -0.9062256 -0.1547859 0.2639581 -0.1523963 -0.9142069 8 F -1.0653700 -0.1378232 0.2680970 -0.1378232 -0.9062256 0.1547859 0.2639581 0.1523963 -0.9142069 9 F -0.8266533 -0.0000000 -0.0000000 0.0000000 -1.1449423 -0.3095717 0.0000000 -0.3047925 -0.9142069 10 F -0.8266533 -0.0000000 0.0000000 0.0000000 -1.1449423 0.3095717 0.0000000 0.3047925 -0.9142069 11 F -1.0653700 -0.1378232 -0.2680970 -0.1378232 -0.9062256 -0.1547859 -0.2639581 -0.1523963 -0.9142069 12 F -1.0653700 0.1378232 -0.2680970 0.1378232 -0.9062256 0.1547859 -0.2639581 0.1523963 -0.9142069 13 K 1.2439276 -0.0000000 0.0000000 -0.0000000 1.2439276 0.0000000 0.0000000 -0.0000000 1.1850767 14 K 1.2439276 -0.0000000 0.0000000 -0.0000000 1.2439276 0.0000000 0.0000000 -0.0000000 1.1850767 15 K 1.1847864 -0.0000000 0.0000000 -0.0000000 1.1847864 0.0000000 0.0000000 -0.0000000 1.1838792 16 K 1.1847864 -0.0000000 0.0000000 -0.0000000 1.1847864 0.0000000 0.0000000 -0.0000000 1.1838792 17 Ge 3.3237769 -0.0000000 0.0000000 0.0000000 3.3237769 0.0000000 0.0000000 -0.0000000 3.2005790 18 Ge 3.3237769 -0.0000000 0.0000000 0.0000000 3.3237769 0.0000000 0.0000000 -0.0000000 3.2005790 ---------------------------------------------------------------------------- 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: 12204/12204 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1067 Number of blocks in projector: 652 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 11 --- Eigsh_solver_block: 1 / 11 --- Block_size: 467 Use standard eigh solver. --- Eigsh_solver_block: 2 / 11 --- Block_size: 412 Use standard eigh solver. --- Eigsh_solver_block: 3 / 11 --- Block_size: 180 Use standard eigh solver. --- Eigsh_solver_block: 4 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 5 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 9 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 10 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 11 / 11 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (1067, 1051), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (180, 175), data: True |-- (412, 408), data: True |-- (467, 460), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.085 Solver_block: 100 / 240 - Time: 1.520 Solver_block: 200 / 240 - Time: 1.464 Solver_block: 240 / 240 - Time: 0.669 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.935 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 12204/12204 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1067 Number of blocks in projector: 652 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 11 --- Eigsh_solver_block: 1 / 11 --- Block_size: 467 Use standard eigh solver. --- Eigsh_solver_block: 2 / 11 --- Block_size: 412 Use standard eigh solver. --- Eigsh_solver_block: 3 / 11 --- Block_size: 180 Use standard eigh solver. --- Eigsh_solver_block: 4 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 5 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 9 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 10 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 11 / 11 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (1067, 1051), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (180, 175), data: True |-- (412, 408), data: True |-- (467, 460), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 00:25:18]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:25:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3mc (186) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.755074694620202 0.000000000000000 0.000000000000000 b -2.877537347310101 4.984040886218065 0.000000000000000 c 0.000000000000000 0.000000000000000 9.374616680000001 Atomic positions (fractional): 1 F 0.51867834765550 0.48132165234450 0.64325896799305 18.998 2 F 0.03735669531101 0.51867834765550 0.14325896799305 18.998 3 F 0.48132165234450 0.96264330468899 0.14325896799305 18.998 4 F 0.51867834765550 0.03735669531101 0.64325896799305 18.998 5 F 0.96264330468899 0.48132165234450 0.64325896799305 18.998 6 F 0.48132165234450 0.51867834765550 0.14325896799305 18.998 7 F 0.18143431063833 0.81856568936167 0.36413919652010 18.998 8 F 0.36286862127667 0.18143431063833 0.86413919652010 18.998 9 F 0.81856568936167 0.63713137872333 0.86413919652010 18.998 10 F 0.18143431063833 0.36286862127667 0.36413919652010 18.998 11 F 0.63713137872333 0.81856568936167 0.36413919652010 18.998 12 F 0.81856568936167 0.18143431063833 0.86413919652010 18.998 13 K 0.00000000000000 0.00000000000000 0.09759365446078 39.098 14 K 0.00000000000000 0.00000000000000 0.59759365446078 39.098 15 K 0.66666666666667 0.33333333333333 0.37305445645900 39.098 16 K 0.33333333333333 0.66666666666667 0.87305445645900 39.098 17 Ge 0.66666666666667 0.33333333333333 0.75715735554078 72.640 18 Ge 0.33333333333333 0.66666666666667 0.25715735554078 72.640 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.510149389240404 0.000000000000000 0.000000000000000 b -5.755074694620202 9.968081772436131 0.000000000000000 c 0.000000000000000 0.000000000000000 18.749233360000002 Atomic positions (fractional): 1 F 0.25933917382775 0.24066082617225 0.32162948399653 18.998 > 1 2 F 0.75933917382775 0.24066082617225 0.32162948399653 18.998 > 1 3 F 0.25933917382775 0.74066082617225 0.32162948399653 18.998 > 1 4 F 0.75933917382775 0.74066082617225 0.32162948399653 18.998 > 1 5 F 0.25933917382775 0.24066082617225 0.82162948399653 18.998 > 1 6 F 0.75933917382775 0.24066082617225 0.82162948399653 18.998 > 1 7 F 0.25933917382775 0.74066082617225 0.82162948399653 18.998 > 1 8 F 0.75933917382775 0.74066082617225 0.82162948399653 18.998 > 1 9 F 0.01867834765550 0.25933917382775 0.07162948399653 18.998 > 9 10 F 0.51867834765550 0.25933917382775 0.07162948399653 18.998 > 9 11 F 0.01867834765550 0.75933917382775 0.07162948399653 18.998 > 9 12 F 0.51867834765550 0.75933917382775 0.07162948399653 18.998 > 9 13 F 0.01867834765550 0.25933917382775 0.57162948399653 18.998 > 9 14 F 0.51867834765550 0.25933917382775 0.57162948399653 18.998 > 9 15 F 0.01867834765550 0.75933917382775 0.57162948399653 18.998 > 9 16 F 0.51867834765550 0.75933917382775 0.57162948399653 18.998 > 9 17 F 0.24066082617225 0.48132165234450 0.07162948399653 18.998 > 17 18 F 0.74066082617225 0.48132165234450 0.07162948399653 18.998 > 17 19 F 0.24066082617225 0.98132165234450 0.07162948399653 18.998 > 17 20 F 0.74066082617225 0.98132165234450 0.07162948399653 18.998 > 17 21 F 0.24066082617225 0.48132165234450 0.57162948399653 18.998 > 17 22 F 0.74066082617225 0.48132165234450 0.57162948399653 18.998 > 17 23 F 0.24066082617225 0.98132165234450 0.57162948399653 18.998 > 17 24 F 0.74066082617225 0.98132165234450 0.57162948399653 18.998 > 17 25 F 0.25933917382775 0.01867834765550 0.32162948399653 18.998 > 25 26 F 0.75933917382775 0.01867834765550 0.32162948399653 18.998 > 25 27 F 0.25933917382775 0.51867834765550 0.32162948399653 18.998 > 25 28 F 0.75933917382775 0.51867834765550 0.32162948399653 18.998 > 25 29 F 0.25933917382775 0.01867834765550 0.82162948399653 18.998 > 25 30 F 0.75933917382775 0.01867834765550 0.82162948399653 18.998 > 25 31 F 0.25933917382775 0.51867834765550 0.82162948399653 18.998 > 25 32 F 0.75933917382775 0.51867834765550 0.82162948399653 18.998 > 25 33 F 0.48132165234450 0.24066082617225 0.32162948399653 18.998 > 33 34 F 0.98132165234450 0.24066082617225 0.32162948399653 18.998 > 33 35 F 0.48132165234450 0.74066082617225 0.32162948399653 18.998 > 33 36 F 0.98132165234450 0.74066082617225 0.32162948399653 18.998 > 33 37 F 0.48132165234450 0.24066082617225 0.82162948399653 18.998 > 33 38 F 0.98132165234450 0.24066082617225 0.82162948399653 18.998 > 33 39 F 0.48132165234450 0.74066082617225 0.82162948399653 18.998 > 33 40 F 0.98132165234450 0.74066082617225 0.82162948399653 18.998 > 33 41 F 0.24066082617225 0.25933917382775 0.07162948399653 18.998 > 41 42 F 0.74066082617225 0.25933917382775 0.07162948399653 18.998 > 41 43 F 0.24066082617225 0.75933917382775 0.07162948399653 18.998 > 41 44 F 0.74066082617225 0.75933917382775 0.07162948399653 18.998 > 41 45 F 0.24066082617225 0.25933917382775 0.57162948399653 18.998 > 41 46 F 0.74066082617225 0.25933917382775 0.57162948399653 18.998 > 41 47 F 0.24066082617225 0.75933917382775 0.57162948399653 18.998 > 41 48 F 0.74066082617225 0.75933917382775 0.57162948399653 18.998 > 41 49 F 0.09071715531917 0.40928284468083 0.18206959826005 18.998 > 49 50 F 0.59071715531917 0.40928284468083 0.18206959826005 18.998 > 49 51 F 0.09071715531917 0.90928284468083 0.18206959826005 18.998 > 49 52 F 0.59071715531917 0.90928284468083 0.18206959826005 18.998 > 49 53 F 0.09071715531917 0.40928284468083 0.68206959826005 18.998 > 49 54 F 0.59071715531917 0.40928284468083 0.68206959826005 18.998 > 49 55 F 0.09071715531917 0.90928284468083 0.68206959826005 18.998 > 49 56 F 0.59071715531917 0.90928284468083 0.68206959826005 18.998 > 49 57 F 0.18143431063833 0.09071715531917 0.43206959826005 18.998 > 57 58 F 0.68143431063833 0.09071715531917 0.43206959826005 18.998 > 57 59 F 0.18143431063833 0.59071715531917 0.43206959826005 18.998 > 57 60 F 0.68143431063833 0.59071715531917 0.43206959826005 18.998 > 57 61 F 0.18143431063833 0.09071715531917 0.93206959826005 18.998 > 57 62 F 0.68143431063833 0.09071715531917 0.93206959826005 18.998 > 57 63 F 0.18143431063833 0.59071715531917 0.93206959826005 18.998 > 57 64 F 0.68143431063833 0.59071715531917 0.93206959826005 18.998 > 57 65 F 0.40928284468083 0.31856568936167 0.43206959826005 18.998 > 65 66 F 0.90928284468083 0.31856568936167 0.43206959826005 18.998 > 65 67 F 0.40928284468083 0.81856568936167 0.43206959826005 18.998 > 65 68 F 0.90928284468083 0.81856568936167 0.43206959826005 18.998 > 65 69 F 0.40928284468083 0.31856568936167 0.93206959826005 18.998 > 65 70 F 0.90928284468083 0.31856568936167 0.93206959826005 18.998 > 65 71 F 0.40928284468083 0.81856568936167 0.93206959826005 18.998 > 65 72 F 0.90928284468083 0.81856568936167 0.93206959826005 18.998 > 65 73 F 0.09071715531917 0.18143431063833 0.18206959826005 18.998 > 73 74 F 0.59071715531917 0.18143431063833 0.18206959826005 18.998 > 73 75 F 0.09071715531917 0.68143431063833 0.18206959826005 18.998 > 73 76 F 0.59071715531917 0.68143431063833 0.18206959826005 18.998 > 73 77 F 0.09071715531917 0.18143431063833 0.68206959826005 18.998 > 73 78 F 0.59071715531917 0.18143431063833 0.68206959826005 18.998 > 73 79 F 0.09071715531917 0.68143431063833 0.68206959826005 18.998 > 73 80 F 0.59071715531917 0.68143431063833 0.68206959826005 18.998 > 73 81 F 0.31856568936167 0.40928284468083 0.18206959826005 18.998 > 81 82 F 0.81856568936167 0.40928284468083 0.18206959826005 18.998 > 81 83 F 0.31856568936167 0.90928284468083 0.18206959826005 18.998 > 81 84 F 0.81856568936167 0.90928284468083 0.18206959826005 18.998 > 81 85 F 0.31856568936167 0.40928284468083 0.68206959826005 18.998 > 81 86 F 0.81856568936167 0.40928284468083 0.68206959826005 18.998 > 81 87 F 0.31856568936167 0.90928284468083 0.68206959826005 18.998 > 81 88 F 0.81856568936167 0.90928284468083 0.68206959826005 18.998 > 81 89 F 0.40928284468083 0.09071715531917 0.43206959826005 18.998 > 89 90 F 0.90928284468083 0.09071715531917 0.43206959826005 18.998 > 89 91 F 0.40928284468083 0.59071715531917 0.43206959826005 18.998 > 89 92 F 0.90928284468083 0.59071715531917 0.43206959826005 18.998 > 89 93 F 0.40928284468083 0.09071715531917 0.93206959826005 18.998 > 89 94 F 0.90928284468083 0.09071715531917 0.93206959826005 18.998 > 89 95 F 0.40928284468083 0.59071715531917 0.93206959826005 18.998 > 89 96 F 0.90928284468083 0.59071715531917 0.93206959826005 18.998 > 89 97 K 0.00000000000000 0.00000000000000 0.04879682723039 39.098 > 97 98 K 0.50000000000000 0.00000000000000 0.04879682723039 39.098 > 97 99 K 0.00000000000000 0.50000000000000 0.04879682723039 39.098 > 97 100 K 0.50000000000000 0.50000000000000 0.04879682723039 39.098 > 97 101 K 0.00000000000000 0.00000000000000 0.54879682723039 39.098 > 97 102 K 0.50000000000000 0.00000000000000 0.54879682723039 39.098 > 97 103 K 0.00000000000000 0.50000000000000 0.54879682723039 39.098 > 97 104 K 0.50000000000000 0.50000000000000 0.54879682723039 39.098 > 97 105 K 0.00000000000000 0.00000000000000 0.29879682723039 39.098 > 105 106 K 0.50000000000000 0.00000000000000 0.29879682723039 39.098 > 105 107 K 0.00000000000000 0.50000000000000 0.29879682723039 39.098 > 105 108 K 0.50000000000000 0.50000000000000 0.29879682723039 39.098 > 105 109 K 0.00000000000000 0.00000000000000 0.79879682723039 39.098 > 105 110 K 0.50000000000000 0.00000000000000 0.79879682723039 39.098 > 105 111 K 0.00000000000000 0.50000000000000 0.79879682723039 39.098 > 105 112 K 0.50000000000000 0.50000000000000 0.79879682723039 39.098 > 105 113 K 0.33333333333333 0.16666666666667 0.18652722822950 39.098 > 113 114 K 0.83333333333333 0.16666666666667 0.18652722822950 39.098 > 113 115 K 0.33333333333333 0.66666666666667 0.18652722822950 39.098 > 113 116 K 0.83333333333333 0.66666666666667 0.18652722822950 39.098 > 113 117 K 0.33333333333333 0.16666666666667 0.68652722822950 39.098 > 113 118 K 0.83333333333333 0.16666666666667 0.68652722822950 39.098 > 113 119 K 0.33333333333333 0.66666666666667 0.68652722822950 39.098 > 113 120 K 0.83333333333333 0.66666666666667 0.68652722822950 39.098 > 113 121 K 0.16666666666667 0.33333333333333 0.43652722822950 39.098 > 121 122 K 0.66666666666667 0.33333333333333 0.43652722822950 39.098 > 121 123 K 0.16666666666667 0.83333333333333 0.43652722822950 39.098 > 121 124 K 0.66666666666667 0.83333333333333 0.43652722822950 39.098 > 121 125 K 0.16666666666667 0.33333333333333 0.93652722822950 39.098 > 121 126 K 0.66666666666667 0.33333333333333 0.93652722822950 39.098 > 121 127 K 0.16666666666667 0.83333333333333 0.93652722822950 39.098 > 121 128 K 0.66666666666667 0.83333333333333 0.93652722822950 39.098 > 121 129 Ge 0.33333333333333 0.16666666666667 0.37857867777039 72.640 > 129 130 Ge 0.83333333333333 0.16666666666667 0.37857867777039 72.640 > 129 131 Ge 0.33333333333333 0.66666666666667 0.37857867777039 72.640 > 129 132 Ge 0.83333333333333 0.66666666666667 0.37857867777039 72.640 > 129 133 Ge 0.33333333333333 0.16666666666667 0.87857867777039 72.640 > 129 134 Ge 0.83333333333333 0.16666666666667 0.87857867777039 72.640 > 129 135 Ge 0.33333333333333 0.66666666666667 0.87857867777039 72.640 > 129 136 Ge 0.83333333333333 0.66666666666667 0.87857867777039 72.640 > 129 137 Ge 0.16666666666667 0.33333333333333 0.12857867777039 72.640 > 137 138 Ge 0.66666666666667 0.33333333333333 0.12857867777039 72.640 > 137 139 Ge 0.16666666666667 0.83333333333333 0.12857867777039 72.640 > 137 140 Ge 0.66666666666667 0.83333333333333 0.12857867777039 72.640 > 137 141 Ge 0.16666666666667 0.33333333333333 0.62857867777039 72.640 > 137 142 Ge 0.66666666666667 0.33333333333333 0.62857867777039 72.640 > 137 143 Ge 0.16666666666667 0.83333333333333 0.62857867777039 72.640 > 137 144 Ge 0.66666666666667 0.83333333333333 0.62857867777039 72.640 > 137 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.0482455 -0.0000000 0.0000000 -0.0000000 2.0482455 0.0000000 0.0000000 0.0000000 2.0221557 -------------------------- Born effective charges -------------------------- 1 F -1.0004863 0.1191427 -0.1655357 0.1191427 -0.8629121 0.0955721 -0.1545331 0.0892198 -0.9423048 2 F -1.0004863 -0.1191427 -0.1655357 -0.1191427 -0.8629121 -0.0955721 -0.1545331 -0.0892198 -0.9423048 3 F -0.7941251 0.0000000 0.0000000 0.0000000 -1.0692733 0.1911441 0.0000000 0.1784395 -0.9423048 4 F -0.7941251 0.0000000 -0.0000000 0.0000000 -1.0692733 -0.1911441 0.0000000 -0.1784395 -0.9423048 5 F -1.0004863 -0.1191427 0.1655357 -0.1191427 -0.8629121 0.0955721 0.1545331 0.0892198 -0.9423048 6 F -1.0004863 0.1191427 0.1655357 0.1191427 -0.8629121 -0.0955721 0.1545331 -0.0892198 -0.9423048 7 F -1.0653700 0.1378232 0.2680970 0.1378232 -0.9062256 -0.1547859 0.2639581 -0.1523963 -0.9142069 8 F -1.0653700 -0.1378232 0.2680970 -0.1378232 -0.9062256 0.1547859 0.2639581 0.1523963 -0.9142069 9 F -0.8266533 -0.0000000 -0.0000000 0.0000000 -1.1449423 -0.3095717 0.0000000 -0.3047925 -0.9142069 10 F -0.8266533 -0.0000000 0.0000000 0.0000000 -1.1449423 0.3095717 0.0000000 0.3047925 -0.9142069 11 F -1.0653700 -0.1378232 -0.2680970 -0.1378232 -0.9062256 -0.1547859 -0.2639581 -0.1523963 -0.9142069 12 F -1.0653700 0.1378232 -0.2680970 0.1378232 -0.9062256 0.1547859 -0.2639581 0.1523963 -0.9142069 13 K 1.2439276 -0.0000000 0.0000000 -0.0000000 1.2439276 0.0000000 0.0000000 -0.0000000 1.1850767 14 K 1.2439276 -0.0000000 0.0000000 -0.0000000 1.2439276 0.0000000 0.0000000 -0.0000000 1.1850767 15 K 1.1847864 -0.0000000 0.0000000 -0.0000000 1.1847864 0.0000000 0.0000000 -0.0000000 1.1838792 16 K 1.1847864 -0.0000000 0.0000000 -0.0000000 1.1847864 0.0000000 0.0000000 -0.0000000 1.1838792 17 Ge 3.3237769 -0.0000000 0.0000000 0.0000000 3.3237769 0.0000000 0.0000000 -0.0000000 3.2005790 18 Ge 3.3237769 -0.0000000 0.0000000 0.0000000 3.3237769 0.0000000 0.0000000 -0.0000000 3.2005790 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 129, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000007 (xzx) -0.00000007 (xzx) -0.00000007 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zy) -0.00000000 (zy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:25:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:25:39]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3mc (186) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.755074694620202 0.000000000000000 0.000000000000000 b -2.877537347310101 4.984040886218065 0.000000000000000 c 0.000000000000000 0.000000000000000 9.374616680000001 Atomic positions (fractional): 1 F 0.51867834765550 0.48132165234450 0.64325896799305 18.998 2 F 0.03735669531101 0.51867834765550 0.14325896799305 18.998 3 F 0.48132165234450 0.96264330468899 0.14325896799305 18.998 4 F 0.51867834765550 0.03735669531101 0.64325896799305 18.998 5 F 0.96264330468899 0.48132165234450 0.64325896799305 18.998 6 F 0.48132165234450 0.51867834765550 0.14325896799305 18.998 7 F 0.18143431063833 0.81856568936167 0.36413919652010 18.998 8 F 0.36286862127667 0.18143431063833 0.86413919652010 18.998 9 F 0.81856568936167 0.63713137872333 0.86413919652010 18.998 10 F 0.18143431063833 0.36286862127667 0.36413919652010 18.998 11 F 0.63713137872333 0.81856568936167 0.36413919652010 18.998 12 F 0.81856568936167 0.18143431063833 0.86413919652010 18.998 13 K 0.00000000000000 0.00000000000000 0.09759365446078 39.098 14 K 0.00000000000000 0.00000000000000 0.59759365446078 39.098 15 K 0.66666666666667 0.33333333333333 0.37305445645900 39.098 16 K 0.33333333333333 0.66666666666667 0.87305445645900 39.098 17 Ge 0.66666666666667 0.33333333333333 0.75715735554078 72.640 18 Ge 0.33333333333333 0.66666666666667 0.25715735554078 72.640 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.510149389240404 0.000000000000000 0.000000000000000 b -5.755074694620202 9.968081772436131 0.000000000000000 c 0.000000000000000 0.000000000000000 18.749233360000002 Atomic positions (fractional): 1 F 0.25933917382775 0.24066082617225 0.32162948399653 18.998 > 1 2 F 0.75933917382775 0.24066082617225 0.32162948399653 18.998 > 1 3 F 0.25933917382775 0.74066082617225 0.32162948399653 18.998 > 1 4 F 0.75933917382775 0.74066082617225 0.32162948399653 18.998 > 1 5 F 0.25933917382775 0.24066082617225 0.82162948399653 18.998 > 1 6 F 0.75933917382775 0.24066082617225 0.82162948399653 18.998 > 1 7 F 0.25933917382775 0.74066082617225 0.82162948399653 18.998 > 1 8 F 0.75933917382775 0.74066082617225 0.82162948399653 18.998 > 1 9 F 0.01867834765550 0.25933917382775 0.07162948399653 18.998 > 9 10 F 0.51867834765550 0.25933917382775 0.07162948399653 18.998 > 9 11 F 0.01867834765550 0.75933917382775 0.07162948399653 18.998 > 9 12 F 0.51867834765550 0.75933917382775 0.07162948399653 18.998 > 9 13 F 0.01867834765550 0.25933917382775 0.57162948399653 18.998 > 9 14 F 0.51867834765550 0.25933917382775 0.57162948399653 18.998 > 9 15 F 0.01867834765550 0.75933917382775 0.57162948399653 18.998 > 9 16 F 0.51867834765550 0.75933917382775 0.57162948399653 18.998 > 9 17 F 0.24066082617225 0.48132165234450 0.07162948399653 18.998 > 17 18 F 0.74066082617225 0.48132165234450 0.07162948399653 18.998 > 17 19 F 0.24066082617225 0.98132165234450 0.07162948399653 18.998 > 17 20 F 0.74066082617225 0.98132165234450 0.07162948399653 18.998 > 17 21 F 0.24066082617225 0.48132165234450 0.57162948399653 18.998 > 17 22 F 0.74066082617225 0.48132165234450 0.57162948399653 18.998 > 17 23 F 0.24066082617225 0.98132165234450 0.57162948399653 18.998 > 17 24 F 0.74066082617225 0.98132165234450 0.57162948399653 18.998 > 17 25 F 0.25933917382775 0.01867834765550 0.32162948399653 18.998 > 25 26 F 0.75933917382775 0.01867834765550 0.32162948399653 18.998 > 25 27 F 0.25933917382775 0.51867834765550 0.32162948399653 18.998 > 25 28 F 0.75933917382775 0.51867834765550 0.32162948399653 18.998 > 25 29 F 0.25933917382775 0.01867834765550 0.82162948399653 18.998 > 25 30 F 0.75933917382775 0.01867834765550 0.82162948399653 18.998 > 25 31 F 0.25933917382775 0.51867834765550 0.82162948399653 18.998 > 25 32 F 0.75933917382775 0.51867834765550 0.82162948399653 18.998 > 25 33 F 0.48132165234450 0.24066082617225 0.32162948399653 18.998 > 33 34 F 0.98132165234450 0.24066082617225 0.32162948399653 18.998 > 33 35 F 0.48132165234450 0.74066082617225 0.32162948399653 18.998 > 33 36 F 0.98132165234450 0.74066082617225 0.32162948399653 18.998 > 33 37 F 0.48132165234450 0.24066082617225 0.82162948399653 18.998 > 33 38 F 0.98132165234450 0.24066082617225 0.82162948399653 18.998 > 33 39 F 0.48132165234450 0.74066082617225 0.82162948399653 18.998 > 33 40 F 0.98132165234450 0.74066082617225 0.82162948399653 18.998 > 33 41 F 0.24066082617225 0.25933917382775 0.07162948399653 18.998 > 41 42 F 0.74066082617225 0.25933917382775 0.07162948399653 18.998 > 41 43 F 0.24066082617225 0.75933917382775 0.07162948399653 18.998 > 41 44 F 0.74066082617225 0.75933917382775 0.07162948399653 18.998 > 41 45 F 0.24066082617225 0.25933917382775 0.57162948399653 18.998 > 41 46 F 0.74066082617225 0.25933917382775 0.57162948399653 18.998 > 41 47 F 0.24066082617225 0.75933917382775 0.57162948399653 18.998 > 41 48 F 0.74066082617225 0.75933917382775 0.57162948399653 18.998 > 41 49 F 0.09071715531917 0.40928284468083 0.18206959826005 18.998 > 49 50 F 0.59071715531917 0.40928284468083 0.18206959826005 18.998 > 49 51 F 0.09071715531917 0.90928284468083 0.18206959826005 18.998 > 49 52 F 0.59071715531917 0.90928284468083 0.18206959826005 18.998 > 49 53 F 0.09071715531917 0.40928284468083 0.68206959826005 18.998 > 49 54 F 0.59071715531917 0.40928284468083 0.68206959826005 18.998 > 49 55 F 0.09071715531917 0.90928284468083 0.68206959826005 18.998 > 49 56 F 0.59071715531917 0.90928284468083 0.68206959826005 18.998 > 49 57 F 0.18143431063833 0.09071715531917 0.43206959826005 18.998 > 57 58 F 0.68143431063833 0.09071715531917 0.43206959826005 18.998 > 57 59 F 0.18143431063833 0.59071715531917 0.43206959826005 18.998 > 57 60 F 0.68143431063833 0.59071715531917 0.43206959826005 18.998 > 57 61 F 0.18143431063833 0.09071715531917 0.93206959826005 18.998 > 57 62 F 0.68143431063833 0.09071715531917 0.93206959826005 18.998 > 57 63 F 0.18143431063833 0.59071715531917 0.93206959826005 18.998 > 57 64 F 0.68143431063833 0.59071715531917 0.93206959826005 18.998 > 57 65 F 0.40928284468083 0.31856568936167 0.43206959826005 18.998 > 65 66 F 0.90928284468083 0.31856568936167 0.43206959826005 18.998 > 65 67 F 0.40928284468083 0.81856568936167 0.43206959826005 18.998 > 65 68 F 0.90928284468083 0.81856568936167 0.43206959826005 18.998 > 65 69 F 0.40928284468083 0.31856568936167 0.93206959826005 18.998 > 65 70 F 0.90928284468083 0.31856568936167 0.93206959826005 18.998 > 65 71 F 0.40928284468083 0.81856568936167 0.93206959826005 18.998 > 65 72 F 0.90928284468083 0.81856568936167 0.93206959826005 18.998 > 65 73 F 0.09071715531917 0.18143431063833 0.18206959826005 18.998 > 73 74 F 0.59071715531917 0.18143431063833 0.18206959826005 18.998 > 73 75 F 0.09071715531917 0.68143431063833 0.18206959826005 18.998 > 73 76 F 0.59071715531917 0.68143431063833 0.18206959826005 18.998 > 73 77 F 0.09071715531917 0.18143431063833 0.68206959826005 18.998 > 73 78 F 0.59071715531917 0.18143431063833 0.68206959826005 18.998 > 73 79 F 0.09071715531917 0.68143431063833 0.68206959826005 18.998 > 73 80 F 0.59071715531917 0.68143431063833 0.68206959826005 18.998 > 73 81 F 0.31856568936167 0.40928284468083 0.18206959826005 18.998 > 81 82 F 0.81856568936167 0.40928284468083 0.18206959826005 18.998 > 81 83 F 0.31856568936167 0.90928284468083 0.18206959826005 18.998 > 81 84 F 0.81856568936167 0.90928284468083 0.18206959826005 18.998 > 81 85 F 0.31856568936167 0.40928284468083 0.68206959826005 18.998 > 81 86 F 0.81856568936167 0.40928284468083 0.68206959826005 18.998 > 81 87 F 0.31856568936167 0.90928284468083 0.68206959826005 18.998 > 81 88 F 0.81856568936167 0.90928284468083 0.68206959826005 18.998 > 81 89 F 0.40928284468083 0.09071715531917 0.43206959826005 18.998 > 89 90 F 0.90928284468083 0.09071715531917 0.43206959826005 18.998 > 89 91 F 0.40928284468083 0.59071715531917 0.43206959826005 18.998 > 89 92 F 0.90928284468083 0.59071715531917 0.43206959826005 18.998 > 89 93 F 0.40928284468083 0.09071715531917 0.93206959826005 18.998 > 89 94 F 0.90928284468083 0.09071715531917 0.93206959826005 18.998 > 89 95 F 0.40928284468083 0.59071715531917 0.93206959826005 18.998 > 89 96 F 0.90928284468083 0.59071715531917 0.93206959826005 18.998 > 89 97 K 0.00000000000000 0.00000000000000 0.04879682723039 39.098 > 97 98 K 0.50000000000000 0.00000000000000 0.04879682723039 39.098 > 97 99 K 0.00000000000000 0.50000000000000 0.04879682723039 39.098 > 97 100 K 0.50000000000000 0.50000000000000 0.04879682723039 39.098 > 97 101 K 0.00000000000000 0.00000000000000 0.54879682723039 39.098 > 97 102 K 0.50000000000000 0.00000000000000 0.54879682723039 39.098 > 97 103 K 0.00000000000000 0.50000000000000 0.54879682723039 39.098 > 97 104 K 0.50000000000000 0.50000000000000 0.54879682723039 39.098 > 97 105 K 0.00000000000000 0.00000000000000 0.29879682723039 39.098 > 105 106 K 0.50000000000000 0.00000000000000 0.29879682723039 39.098 > 105 107 K 0.00000000000000 0.50000000000000 0.29879682723039 39.098 > 105 108 K 0.50000000000000 0.50000000000000 0.29879682723039 39.098 > 105 109 K 0.00000000000000 0.00000000000000 0.79879682723039 39.098 > 105 110 K 0.50000000000000 0.00000000000000 0.79879682723039 39.098 > 105 111 K 0.00000000000000 0.50000000000000 0.79879682723039 39.098 > 105 112 K 0.50000000000000 0.50000000000000 0.79879682723039 39.098 > 105 113 K 0.33333333333333 0.16666666666667 0.18652722822950 39.098 > 113 114 K 0.83333333333333 0.16666666666667 0.18652722822950 39.098 > 113 115 K 0.33333333333333 0.66666666666667 0.18652722822950 39.098 > 113 116 K 0.83333333333333 0.66666666666667 0.18652722822950 39.098 > 113 117 K 0.33333333333333 0.16666666666667 0.68652722822950 39.098 > 113 118 K 0.83333333333333 0.16666666666667 0.68652722822950 39.098 > 113 119 K 0.33333333333333 0.66666666666667 0.68652722822950 39.098 > 113 120 K 0.83333333333333 0.66666666666667 0.68652722822950 39.098 > 113 121 K 0.16666666666667 0.33333333333333 0.43652722822950 39.098 > 121 122 K 0.66666666666667 0.33333333333333 0.43652722822950 39.098 > 121 123 K 0.16666666666667 0.83333333333333 0.43652722822950 39.098 > 121 124 K 0.66666666666667 0.83333333333333 0.43652722822950 39.098 > 121 125 K 0.16666666666667 0.33333333333333 0.93652722822950 39.098 > 121 126 K 0.66666666666667 0.33333333333333 0.93652722822950 39.098 > 121 127 K 0.16666666666667 0.83333333333333 0.93652722822950 39.098 > 121 128 K 0.66666666666667 0.83333333333333 0.93652722822950 39.098 > 121 129 Ge 0.33333333333333 0.16666666666667 0.37857867777039 72.640 > 129 130 Ge 0.83333333333333 0.16666666666667 0.37857867777039 72.640 > 129 131 Ge 0.33333333333333 0.66666666666667 0.37857867777039 72.640 > 129 132 Ge 0.83333333333333 0.66666666666667 0.37857867777039 72.640 > 129 133 Ge 0.33333333333333 0.16666666666667 0.87857867777039 72.640 > 129 134 Ge 0.83333333333333 0.16666666666667 0.87857867777039 72.640 > 129 135 Ge 0.33333333333333 0.66666666666667 0.87857867777039 72.640 > 129 136 Ge 0.83333333333333 0.66666666666667 0.87857867777039 72.640 > 129 137 Ge 0.16666666666667 0.33333333333333 0.12857867777039 72.640 > 137 138 Ge 0.66666666666667 0.33333333333333 0.12857867777039 72.640 > 137 139 Ge 0.16666666666667 0.83333333333333 0.12857867777039 72.640 > 137 140 Ge 0.66666666666667 0.83333333333333 0.12857867777039 72.640 > 137 141 Ge 0.16666666666667 0.33333333333333 0.62857867777039 72.640 > 137 142 Ge 0.66666666666667 0.33333333333333 0.62857867777039 72.640 > 137 143 Ge 0.16666666666667 0.83333333333333 0.62857867777039 72.640 > 137 144 Ge 0.66666666666667 0.83333333333333 0.62857867777039 72.640 > 137 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.0482455 -0.0000000 0.0000000 -0.0000000 2.0482455 0.0000000 0.0000000 0.0000000 2.0221557 -------------------------- Born effective charges -------------------------- 1 F -1.0004863 0.1191427 -0.1655357 0.1191427 -0.8629121 0.0955721 -0.1545331 0.0892198 -0.9423048 2 F -1.0004863 -0.1191427 -0.1655357 -0.1191427 -0.8629121 -0.0955721 -0.1545331 -0.0892198 -0.9423048 3 F -0.7941251 0.0000000 0.0000000 0.0000000 -1.0692733 0.1911441 0.0000000 0.1784395 -0.9423048 4 F -0.7941251 0.0000000 -0.0000000 0.0000000 -1.0692733 -0.1911441 0.0000000 -0.1784395 -0.9423048 5 F -1.0004863 -0.1191427 0.1655357 -0.1191427 -0.8629121 0.0955721 0.1545331 0.0892198 -0.9423048 6 F -1.0004863 0.1191427 0.1655357 0.1191427 -0.8629121 -0.0955721 0.1545331 -0.0892198 -0.9423048 7 F -1.0653700 0.1378232 0.2680970 0.1378232 -0.9062256 -0.1547859 0.2639581 -0.1523963 -0.9142069 8 F -1.0653700 -0.1378232 0.2680970 -0.1378232 -0.9062256 0.1547859 0.2639581 0.1523963 -0.9142069 9 F -0.8266533 -0.0000000 -0.0000000 0.0000000 -1.1449423 -0.3095717 0.0000000 -0.3047925 -0.9142069 10 F -0.8266533 -0.0000000 0.0000000 0.0000000 -1.1449423 0.3095717 0.0000000 0.3047925 -0.9142069 11 F -1.0653700 -0.1378232 -0.2680970 -0.1378232 -0.9062256 -0.1547859 -0.2639581 -0.1523963 -0.9142069 12 F -1.0653700 0.1378232 -0.2680970 0.1378232 -0.9062256 0.1547859 -0.2639581 0.1523963 -0.9142069 13 K 1.2439276 -0.0000000 0.0000000 -0.0000000 1.2439276 0.0000000 0.0000000 -0.0000000 1.1850767 14 K 1.2439276 -0.0000000 0.0000000 -0.0000000 1.2439276 0.0000000 0.0000000 -0.0000000 1.1850767 15 K 1.1847864 -0.0000000 0.0000000 -0.0000000 1.1847864 0.0000000 0.0000000 -0.0000000 1.1838792 16 K 1.1847864 -0.0000000 0.0000000 -0.0000000 1.1847864 0.0000000 0.0000000 -0.0000000 1.1838792 17 Ge 3.3237769 -0.0000000 0.0000000 0.0000000 3.3237769 0.0000000 0.0000000 -0.0000000 3.2005790 18 Ge 3.3237769 -0.0000000 0.0000000 0.0000000 3.3237769 0.0000000 0.0000000 -0.0000000 3.2005790 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000007 (xzx) -0.00000007 (xzx) -0.00000007 (xxz) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 10 10 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: 0.64, Number of G-points: 313, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/42) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.321 ( 0.000 -0.000 0.000) 0.000 1.321 ( 0.000 0.000 -0.000) 0.000 1.620 ( -0.000 0.000 -0.000) 0.000 1.734 ( 0.000 -0.000 -0.000) 0.000 1.734 ( -0.000 0.000 -0.000) 0.000 2.056 ( -0.000 -0.000 -0.000) 0.000 2.056 ( -0.000 -0.000 0.000) 0.000 2.135 ( -0.000 -0.000 -0.000) 0.000 2.655 ( 0.000 0.000 0.000) 0.000 2.776 ( 0.000 0.000 -0.000) 0.000 3.017 ( 0.000 0.000 0.000) 0.000 3.017 ( 0.000 0.000 0.000) 0.000 3.137 ( 0.000 0.000 0.000) 0.000 3.261 ( 0.000 0.000 -0.000) 0.000 3.261 ( 0.000 -0.000 0.000) 0.000 3.455 ( 0.000 0.000 -0.000) 0.000 3.810 ( -0.000 0.000 -0.000) 0.000 3.810 ( 0.000 -0.000 0.000) 0.000 3.818 ( 0.000 0.000 -0.000) 0.000 3.818 ( 0.000 -0.000 -0.000) 0.000 3.950 ( 0.000 0.000 0.000) 0.000 5.831 ( 0.000 0.000 0.000) 0.000 5.831 ( -0.000 0.000 -0.000) 0.000 6.038 ( 0.000 -0.000 -0.000) 0.000 6.038 ( -0.000 0.000 0.000) 0.000 6.106 ( -0.000 0.000 0.000) 0.000 6.238 ( 0.000 0.000 0.000) 0.000 8.972 ( 0.000 -0.000 0.000) 0.000 9.132 ( -0.000 0.000 -0.000) 0.000 9.184 ( 0.000 0.000 0.000) 0.000 9.184 ( 0.000 -0.000 0.000) 0.000 9.277 ( -0.000 0.000 -0.000) 0.000 9.277 ( 0.000 -0.000 -0.000) 0.000 9.658 ( 0.000 0.000 -0.000) 0.000 9.719 ( 0.000 0.000 -0.000) 0.000 9.719 ( 0.000 -0.000 -0.000) 0.000 9.781 ( 0.000 0.000 0.000) 0.000 9.781 ( 0.000 0.000 0.000) 0.000 10.494 ( -0.000 0.000 -0.000) 0.000 13.606 ( 0.000 0.000 0.000) 0.000 13.606 ( 0.000 0.000 0.000) 0.000 13.841 ( -0.000 0.000 -0.000) 0.000 13.841 ( 0.000 -0.000 -0.000) 0.000 16.895 ( 0.000 0.000 -0.000) 0.000 16.895 ( 0.000 -0.000 -0.000) 0.000 16.926 ( -0.000 0.000 0.000) 0.000 17.093 ( 0.000 -0.000 -0.000) 0.000 17.093 ( 0.000 -0.000 0.000) 0.000 17.424 ( 0.000 0.000 0.000) 0.000 17.443 ( 0.000 0.000 0.000) 0.000 18.276 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 1 (2/42) ======================= q-point: ( 0.10 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.386 ( 16.367 9.449 0.000) 18.899 0.408 ( 17.268 9.970 0.000) 19.939 0.781 ( 32.920 19.007 0.000) 38.013 1.361 ( 3.330 1.922 0.000) 3.845 1.423 ( 7.866 4.541 0.000) 9.083 1.665 ( 3.428 1.979 0.000) 3.959 1.779 ( 3.791 2.189 0.000) 4.377 1.833 ( 8.260 4.769 0.000) 9.538 2.057 ( 0.217 0.125 0.000) 0.250 2.139 ( 4.883 2.819 0.000) 5.638 2.174 ( 3.203 1.850 0.000) 3.699 2.643 ( -1.052 -0.608 0.000) 1.215 2.705 ( -5.495 -3.172 0.000) 6.345 2.943 ( -4.609 -2.661 0.000) 5.322 3.009 ( -0.703 -0.406 0.000) 0.812 3.188 ( 1.621 0.936 0.000) 1.871 3.232 ( -2.203 -1.272 0.000) 2.544 3.430 ( -2.412 -1.393 0.000) 2.785 3.542 ( -2.971 -1.715 0.000) 3.431 3.712 ( -3.747 -2.163 0.000) 4.326 3.811 ( -0.130 -0.075 0.000) 0.151 3.837 ( 1.716 0.991 0.000) 1.982 4.072 ( 5.951 3.436 0.000) 6.871 5.012 ( -3.374 -1.948 0.000) 3.896 5.818 ( -1.148 -0.663 0.000) 1.326 5.854 ( 0.886 0.511 0.000) 1.023 6.028 ( -0.740 -0.428 0.000) 0.855 6.051 ( 0.961 0.555 0.000) 1.110 6.132 ( 2.184 1.261 0.000) 2.522 6.263 ( 2.014 1.163 0.000) 2.326 8.963 ( -0.825 -0.476 0.000) 0.952 9.044 ( -6.096 -3.519 0.000) 7.039 9.164 ( -1.595 -0.921 0.000) 1.842 9.201 ( 1.364 0.788 0.000) 1.575 9.259 ( -1.460 -0.843 0.000) 1.685 9.300 ( 0.973 0.562 0.000) 1.124 9.659 ( 0.086 0.050 0.000) 0.099 9.730 ( 0.870 0.502 0.000) 1.004 9.797 ( 1.315 0.759 0.000) 1.518 9.893 ( 7.935 4.581 0.000) 9.162 10.469 ( -2.006 -1.158 0.000) 2.317 10.720 ( -0.558 -0.322 0.000) 0.644 13.601 ( -0.381 -0.220 0.000) 0.440 13.675 ( 5.733 3.310 0.000) 6.620 13.843 ( 0.204 0.118 0.000) 0.235 13.893 ( 4.015 2.318 0.000) 4.636 16.895 ( 0.022 0.012 0.000) 0.025 16.906 ( -1.689 -0.975 0.000) 1.950 17.100 ( 0.581 0.335 0.000) 0.671 17.146 ( 4.390 2.534 0.000) 5.069 17.420 ( -0.348 -0.201 0.000) 0.402 17.439 ( -0.335 -0.193 0.000) 0.387 18.177 ( -8.333 -4.811 0.000) 9.622 18.348 ( -0.708 -0.409 0.000) 0.818 ======================= Grid point 2 (3/42) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.752 ( 15.095 8.715 0.000) 17.431 0.792 ( 15.700 9.064 0.000) 18.128 1.463 ( 5.193 2.998 0.000) 5.996 1.502 ( 28.142 16.248 0.000) 32.495 1.635 ( 10.377 5.991 0.000) 11.983 1.752 ( 3.700 2.136 0.000) 4.273 1.896 ( 5.565 3.213 0.000) 6.426 2.073 ( 1.513 0.873 0.000) 1.747 2.088 ( 12.748 7.360 0.000) 14.720 2.270 ( 4.685 2.705 0.000) 5.410 2.279 ( 6.516 3.762 0.000) 7.523 2.555 ( -6.904 -3.986 0.000) 7.972 2.609 ( -1.857 -1.072 0.000) 2.144 2.830 ( -4.917 -2.839 0.000) 5.678 2.985 ( -1.249 -0.721 0.000) 1.442 3.135 ( -5.733 -3.310 0.000) 6.619 3.175 ( -2.380 -1.374 0.000) 2.748 3.372 ( -1.950 -1.126 0.000) 2.252 3.503 ( -0.618 -0.357 0.000) 0.714 3.671 ( -0.009 -0.005 0.000) 0.011 3.806 ( -0.320 -0.185 0.000) 0.369 3.883 ( 1.949 1.125 0.000) 2.250 4.168 ( 2.163 1.249 0.000) 2.497 4.905 ( -5.575 -3.219 0.000) 6.437 5.780 ( -2.059 -1.189 0.000) 2.377 5.885 ( 1.728 0.998 0.000) 1.995 6.009 ( -0.831 -0.480 0.000) 0.960 6.076 ( 1.032 0.596 0.000) 1.192 6.202 ( 3.638 2.101 0.000) 4.201 6.323 ( 2.982 1.722 0.000) 3.444 8.907 ( -5.093 -2.940 0.000) 5.881 8.936 ( -1.452 -0.838 0.000) 1.677 9.117 ( -2.281 -1.317 0.000) 2.634 9.215 ( -2.251 -1.299 0.000) 2.599 9.242 ( 2.013 1.162 0.000) 2.324 9.335 ( 1.850 1.068 0.000) 2.137 9.665 ( 0.548 0.316 0.000) 0.633 9.755 ( 1.209 0.698 0.000) 1.396 9.836 ( 1.915 1.105 0.000) 2.211 10.076 ( 6.692 3.864 0.000) 7.727 10.413 ( -2.247 -1.297 0.000) 2.595 10.702 ( -1.010 -0.583 0.000) 1.166 13.589 ( -0.586 -0.338 0.000) 0.677 13.849 ( 0.891 0.515 0.000) 1.029 13.849 ( 8.029 4.636 0.000) 9.271 14.028 ( 7.532 4.349 0.000) 8.697 16.853 ( -2.687 -1.552 0.000) 3.103 16.896 ( 0.048 0.028 0.000) 0.055 17.118 ( 0.919 0.530 0.000) 1.061 17.279 ( 6.453 3.726 0.000) 7.452 17.411 ( -0.188 -0.108 0.000) 0.217 17.429 ( -0.533 -0.308 0.000) 0.615 17.913 ( -13.778 -7.955 0.000) 15.910 18.324 ( -1.356 -0.783 0.000) 1.566 ======================= Grid point 3 (4/42) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.078 ( 12.827 7.406 0.000) 14.811 1.124 ( 12.676 7.319 0.000) 14.637 1.588 ( 5.318 3.070 0.000) 6.140 1.816 ( 7.525 4.344 0.000) 8.689 1.828 ( 2.718 1.569 0.000) 3.139 1.983 ( 1.500 0.866 0.000) 1.733 2.123 ( 21.524 12.427 0.000) 24.854 2.154 ( 5.309 3.065 0.000) 6.131 2.333 ( 2.245 1.296 0.000) 2.592 2.363 ( 2.679 1.547 0.000) 3.094 2.406 ( 5.033 2.906 0.000) 5.812 2.441 ( 1.521 0.878 0.000) 1.756 2.567 ( -1.141 -0.659 0.000) 1.317 2.733 ( -3.078 -1.777 0.000) 3.554 2.963 ( -0.273 -0.158 0.000) 0.316 2.999 ( -4.828 -2.788 0.000) 5.575 3.131 ( -1.444 -0.834 0.000) 1.668 3.326 ( -2.029 -1.171 0.000) 2.342 3.495 ( -0.249 -0.144 0.000) 0.287 3.694 ( 1.473 0.850 0.000) 1.701 3.797 ( -0.372 -0.215 0.000) 0.429 3.920 ( 1.150 0.664 0.000) 1.328 4.177 ( -1.021 -0.589 0.000) 1.179 4.768 ( -5.935 -3.426 0.000) 6.853 5.728 ( -2.241 -1.294 0.000) 2.588 5.930 ( 2.065 1.192 0.000) 2.385 5.992 ( -0.669 -0.386 0.000) 0.772 6.093 ( 0.395 0.228 0.000) 0.456 6.291 ( 3.839 2.216 0.000) 4.432 6.392 ( 2.785 1.608 0.000) 3.216 8.820 ( -2.330 -1.345 0.000) 2.691 8.898 ( -1.727 -0.997 0.000) 1.994 9.066 ( -1.982 -1.144 0.000) 2.288 9.161 ( -2.225 -1.285 0.000) 2.569 9.287 ( 1.759 1.016 0.000) 2.032 9.380 ( 1.883 1.087 0.000) 2.174 9.689 ( 1.598 0.923 0.000) 1.845 9.782 ( 1.045 0.603 0.000) 1.207 9.880 ( 1.746 1.008 0.000) 2.016 10.148 ( -1.006 -0.581 0.000) 1.161 10.408 ( 2.266 1.309 0.000) 2.617 10.675 ( -1.274 -0.735 0.000) 1.471 13.576 ( -0.560 -0.324 0.000) 0.647 13.855 ( 0.204 0.118 0.000) 0.236 14.047 ( 7.934 4.581 0.000) 9.162 14.227 ( 9.099 5.253 0.000) 10.507 16.795 ( -2.006 -1.158 0.000) 2.316 16.897 ( 0.059 0.034 0.000) 0.068 17.140 ( 0.898 0.518 0.000) 1.036 17.349 ( -2.150 -1.241 0.000) 2.483 17.416 ( -0.518 -0.299 0.000) 0.599 17.477 ( 6.290 3.631 0.000) 7.263 17.584 ( -12.974 -7.491 0.000) 14.981 18.286 ( -1.918 -1.107 0.000) 2.214 ======================= Grid point 4 (5/42) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.332 ( 8.626 4.980 0.000) 9.960 1.362 ( 7.440 4.296 0.000) 8.591 1.699 ( 3.973 2.294 0.000) 4.588 1.875 ( 1.361 0.786 0.000) 1.572 1.955 ( 4.117 2.377 0.000) 4.754 1.991 ( -0.327 -0.189 0.000) 0.378 2.211 ( -3.960 -2.286 0.000) 4.573 2.273 ( 4.329 2.500 0.000) 4.999 2.382 ( -0.770 -0.445 0.000) 0.889 2.405 ( -1.290 -0.745 0.000) 1.489 2.504 ( 0.363 0.210 0.000) 0.420 2.576 ( 6.049 3.492 0.000) 6.984 2.632 ( 8.074 4.661 0.000) 9.323 2.718 ( 2.831 1.634 0.000) 3.269 2.937 ( -0.655 -0.378 0.000) 0.756 2.979 ( 1.402 0.810 0.000) 1.619 3.105 ( -0.866 -0.500 0.000) 1.000 3.284 ( -1.517 -0.876 0.000) 1.752 3.490 ( -0.148 -0.085 0.000) 0.170 3.719 ( 0.483 0.279 0.000) 0.557 3.790 ( -0.253 -0.146 0.000) 0.293 3.936 ( 0.353 0.204 0.000) 0.408 4.143 ( -1.393 -0.804 0.000) 1.608 4.646 ( -4.167 -2.406 0.000) 4.811 5.683 ( -1.466 -0.847 0.000) 1.693 5.974 ( 1.551 0.896 0.000) 1.791 5.979 ( -0.387 -0.223 0.000) 0.447 6.094 ( -0.179 -0.103 0.000) 0.206 6.368 ( 2.576 1.487 0.000) 2.974 6.444 ( 1.559 0.900 0.000) 1.800 8.793 ( -0.244 -0.141 0.000) 0.282 8.860 ( -1.517 -0.876 0.000) 1.752 9.030 ( -1.073 -0.619 0.000) 1.239 9.118 ( -1.421 -0.820 0.000) 1.641 9.319 ( 0.935 0.540 0.000) 1.080 9.415 ( 1.096 0.633 0.000) 1.266 9.738 ( 2.369 1.368 0.000) 2.736 9.801 ( 0.588 0.339 0.000) 0.679 9.913 ( 1.022 0.590 0.000) 1.180 10.079 ( -3.617 -2.089 0.000) 4.177 10.478 ( 2.849 1.645 0.000) 3.290 10.645 ( -1.212 -0.700 0.000) 1.399 13.565 ( -0.338 -0.195 0.000) 0.390 13.858 ( 0.098 0.056 0.000) 0.113 14.199 ( 4.846 2.798 0.000) 5.595 14.415 ( 6.356 3.670 0.000) 7.340 16.778 ( 0.802 0.463 0.000) 0.926 16.898 ( 0.040 0.023 0.000) 0.046 17.157 ( 0.546 0.315 0.000) 0.630 17.175 ( -10.593 -6.116 0.000) 12.231 17.406 ( -0.315 -0.182 0.000) 0.364 17.424 ( -1.905 -1.100 0.000) 2.199 17.613 ( 4.705 2.717 0.000) 5.433 18.241 ( -1.724 -0.995 0.000) 1.990 ======================= Grid point 5 (6/42) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.441 ( 0.000 0.000 0.000) 0.000 1.451 ( 0.000 0.000 0.000) 0.000 1.751 ( 0.000 0.000 0.000) 0.000 1.892 ( 0.000 0.000 0.000) 0.000 1.983 ( 0.000 0.000 0.000) 0.000 1.994 ( 0.000 0.000 0.000) 0.000 2.172 ( 0.000 0.000 0.000) 0.000 2.341 ( 0.000 0.000 0.000) 0.000 2.351 ( -0.000 -0.000 0.000) 0.000 2.373 ( 0.000 0.000 0.000) 0.000 2.501 ( 0.000 0.000 0.000) 0.000 2.594 ( 0.000 0.000 0.000) 0.000 2.769 ( 0.000 0.000 0.000) 0.000 2.775 ( 0.000 0.000 0.000) 0.000 2.941 ( 0.000 0.000 0.000) 0.000 3.002 ( 0.000 0.000 0.000) 0.000 3.093 ( 0.000 0.000 0.000) 0.000 3.262 ( 0.000 0.000 0.000) 0.000 3.489 ( 0.000 0.000 0.000) 0.000 3.722 ( 0.000 0.000 0.000) 0.000 3.787 ( 0.000 0.000 0.000) 0.000 3.940 ( 0.000 0.000 0.000) 0.000 4.126 ( 0.000 0.000 0.000) 0.000 4.594 ( 0.000 0.000 0.000) 0.000 5.666 ( 0.000 0.000 0.000) 0.000 5.975 ( 0.000 0.000 0.000) 0.000 5.994 ( 0.000 0.000 0.000) 0.000 6.091 ( 0.000 0.000 0.000) 0.000 6.400 ( 0.000 0.000 0.000) 0.000 6.461 ( 0.000 0.000 0.000) 0.000 8.795 ( 0.000 0.000 0.000) 0.000 8.838 ( 0.000 0.000 0.000) 0.000 9.018 ( 0.000 0.000 0.000) 0.000 9.100 ( 0.000 0.000 0.000) 0.000 9.330 ( 0.000 0.000 0.000) 0.000 9.428 ( 0.000 0.000 0.000) 0.000 9.773 ( 0.000 0.000 0.000) 0.000 9.808 ( 0.000 0.000 0.000) 0.000 9.925 ( 0.000 0.000 0.000) 0.000 10.027 ( 0.000 0.000 0.000) 0.000 10.515 ( 0.000 0.000 0.000) 0.000 10.628 ( 0.000 0.000 0.000) 0.000 13.561 ( 0.000 0.000 0.000) 0.000 13.859 ( 0.000 0.000 0.000) 0.000 14.257 ( 0.000 0.000 0.000) 0.000 14.493 ( 0.000 0.000 0.000) 0.000 16.810 ( 0.000 0.000 0.000) 0.000 16.899 ( 0.000 0.000 0.000) 0.000 17.017 ( 0.000 0.000 0.000) 0.000 17.164 ( 0.000 0.000 0.000) 0.000 17.402 ( 0.000 0.000 0.000) 0.000 17.407 ( 0.000 0.000 0.000) 0.000 17.672 ( 0.000 0.000 0.000) 0.000 18.219 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 12 (7/42) ======================= q-point: ( 0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.654 ( 8.827 15.289 0.000) 17.654 0.711 ( 10.122 17.532 0.000) 20.244 1.306 ( 16.506 28.590 0.000) 33.012 1.462 ( 4.601 7.969 0.000) 9.202 1.552 ( 4.511 7.813 0.000) 9.022 1.739 ( 2.854 4.944 0.000) 5.709 1.873 ( 3.766 6.523 0.000) 7.532 1.990 ( 5.896 10.213 0.000) 11.793 2.065 ( 0.631 1.094 0.000) 1.263 2.241 ( 3.915 6.781 0.000) 7.830 2.242 ( 2.662 4.610 0.000) 5.323 2.594 ( -4.076 -7.060 0.000) 8.152 2.620 ( -0.978 -1.694 0.000) 1.956 2.861 ( -2.825 -4.893 0.000) 5.650 3.007 ( -0.341 -0.591 0.000) 0.682 3.156 ( -2.979 -5.159 0.000) 5.957 3.198 ( -0.485 -0.840 0.000) 0.970 3.359 ( -3.107 -5.381 0.000) 6.213 3.525 ( -0.305 -0.528 0.000) 0.610 3.659 ( -0.139 -0.241 0.000) 0.278 3.820 ( 0.319 0.552 0.000) 0.637 3.859 ( 0.579 1.003 0.000) 1.158 4.172 ( 2.708 4.690 0.000) 5.415 4.931 ( -3.397 -5.884 0.000) 6.794 5.800 ( -0.710 -1.229 0.000) 1.419 5.863 ( 0.277 0.479 0.000) 0.553 6.022 ( -0.047 -0.082 0.000) 0.095 6.064 ( 0.401 0.694 0.000) 0.801 6.180 ( 1.944 3.367 0.000) 3.888 6.305 ( 1.689 2.926 0.000) 3.379 8.940 ( -3.291 -5.700 0.000) 6.582 8.944 ( -0.757 -1.311 0.000) 1.514 9.160 ( -0.631 -1.094 0.000) 1.263 9.192 ( 0.070 0.121 0.000) 0.140 9.247 ( -0.684 -1.185 0.000) 1.368 9.299 ( 0.046 0.079 0.000) 0.091 9.660 ( 0.085 0.148 0.000) 0.170 9.765 ( 1.428 2.473 0.000) 2.855 9.831 ( 1.573 2.725 0.000) 3.147 10.025 ( 4.175 7.232 0.000) 8.351 10.430 ( -1.415 -2.451 0.000) 2.830 10.705 ( -0.655 -1.134 0.000) 1.309 13.626 ( 0.679 1.176 0.000) 1.358 13.743 ( 2.248 3.894 0.000) 4.497 13.882 ( 2.383 4.128 0.000) 4.767 13.968 ( 3.019 5.228 0.000) 6.037 16.868 ( -1.519 -2.631 0.000) 3.038 16.904 ( 0.421 0.729 0.000) 0.842 17.107 ( 0.613 1.062 0.000) 1.227 17.242 ( 3.477 6.023 0.000) 6.955 17.413 ( -0.251 -0.434 0.000) 0.501 17.432 ( -0.294 -0.509 0.000) 0.587 18.005 ( -7.001 -12.127 0.000) 14.003 18.321 ( -1.152 -1.995 0.000) 2.304 ======================= Grid point 13 (8/42) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.961 ( 10.514 11.366 0.000) 15.483 1.057 ( 9.696 15.964 0.000) 18.678 1.593 ( 2.710 9.532 0.000) 9.909 1.718 ( 7.769 4.589 0.000) 9.023 1.837 ( 2.653 6.596 0.000) 7.109 1.908 ( 18.211 18.918 0.000) 26.259 2.005 ( 1.661 7.205 0.000) 7.394 2.087 ( 4.147 0.922 0.000) 4.248 2.234 ( 9.079 5.759 0.000) 10.751 2.337 ( 2.672 3.131 0.000) 4.116 2.379 ( 3.655 5.603 0.000) 6.689 2.456 ( -3.184 -4.092 0.000) 5.185 2.579 ( -1.468 -1.863 0.000) 2.372 2.763 ( -3.150 -3.495 0.000) 4.705 2.978 ( -2.350 -0.747 0.000) 2.466 3.046 ( -2.604 -5.378 0.000) 5.975 3.143 ( -4.087 -0.963 0.000) 4.199 3.277 ( 1.608 -7.344 0.000) 7.517 3.521 ( -0.945 1.780 0.000) 2.015 3.684 ( 1.181 1.648 0.000) 2.028 3.834 ( -0.615 2.656 0.000) 2.727 3.879 ( 1.858 -1.163 0.000) 2.192 4.226 ( -1.325 3.296 0.000) 3.553 4.792 ( -4.145 -7.742 0.000) 8.782 5.765 ( -2.335 -0.240 0.000) 2.347 5.880 ( 2.149 -1.282 0.000) 2.503 6.023 ( -0.994 1.673 0.000) 1.946 6.076 ( 0.969 -0.595 0.000) 1.137 6.260 ( 2.993 3.547 0.000) 4.641 6.371 ( 2.232 2.945 0.000) 3.695 8.844 ( -2.498 -2.817 0.000) 3.765 8.912 ( -1.260 -1.471 0.000) 1.937 9.111 ( -3.494 0.332 0.000) 3.510 9.199 ( -2.465 -0.497 0.000) 2.514 9.225 ( 3.166 -2.231 0.000) 3.873 9.316 ( 2.883 -2.326 0.000) 3.705 9.669 ( 0.821 0.295 0.000) 0.873 9.817 ( 0.316 4.544 0.000) 4.555 9.895 ( 1.043 4.745 0.000) 4.858 10.133 ( 2.158 1.027 0.000) 2.390 10.396 ( 0.008 0.015 0.000) 0.017 10.676 ( -0.835 -1.946 0.000) 2.118 13.630 ( -2.671 3.828 0.000) 4.668 13.819 ( 4.176 -0.895 0.000) 4.271 13.999 ( 3.271 7.786 0.000) 8.445 14.109 ( 8.223 3.381 0.000) 8.892 16.811 ( -1.815 -2.314 0.000) 2.941 16.919 ( -0.385 2.067 0.000) 2.103 17.140 ( 1.053 2.125 0.000) 2.371 17.353 ( 1.877 2.150 0.000) 2.854 17.419 ( 1.420 0.925 0.000) 1.695 17.421 ( 0.681 0.204 0.000) 0.711 17.717 ( -11.546 -11.046 0.000) 15.979 18.274 ( -0.731 -3.966 0.000) 4.033 ======================= Grid point 14 (9/42) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.234 ( 9.313 8.120 0.000) 12.356 1.348 ( 5.907 14.004 0.000) 15.199 1.716 ( 0.999 8.532 0.000) 8.591 1.886 ( 5.084 3.967 0.000) 6.448 1.919 ( 0.796 6.389 0.000) 6.438 2.029 ( -2.002 2.812 0.000) 3.452 2.201 ( 5.654 2.019 0.000) 6.003 2.252 ( -2.350 -2.683 0.000) 3.567 2.349 ( 4.154 1.723 0.000) 4.497 2.414 ( 9.028 6.329 0.000) 11.026 2.467 ( 2.169 3.184 0.000) 3.852 2.504 ( 2.155 2.606 0.000) 3.382 2.567 ( 3.743 1.455 0.000) 4.016 2.699 ( -0.630 -1.377 0.000) 1.515 2.909 ( -1.392 -4.044 0.000) 4.277 3.003 ( 0.418 -0.163 0.000) 0.449 3.074 ( -1.240 -2.842 0.000) 3.101 3.246 ( 1.906 -5.530 0.000) 5.849 3.526 ( -1.432 3.151 0.000) 3.461 3.716 ( 0.533 1.180 0.000) 1.295 3.848 ( -1.884 4.448 0.000) 4.831 3.897 ( 2.112 -2.236 0.000) 3.075 4.202 ( -3.966 2.154 0.000) 4.513 4.651 ( -2.576 -7.913 0.000) 8.321 5.721 ( -2.724 0.632 0.000) 2.796 5.911 ( 3.198 -1.904 0.000) 3.722 6.015 ( -1.651 1.148 0.000) 2.011 6.086 ( 0.822 -0.512 0.000) 0.968 6.345 ( 2.687 3.072 0.000) 4.082 6.433 ( 1.581 2.307 0.000) 2.796 8.799 ( -0.804 -0.633 0.000) 1.023 8.874 ( -1.395 -1.355 0.000) 1.945 9.060 ( -2.607 0.303 0.000) 2.625 9.147 ( -2.593 -0.337 0.000) 2.615 9.262 ( 3.599 -2.974 0.000) 4.669 9.342 ( 3.587 -3.990 0.000) 5.365 9.697 ( 1.831 0.496 0.000) 1.897 9.865 ( -0.719 5.622 0.000) 5.668 9.949 ( -1.293 5.581 0.000) 5.729 10.118 ( -2.150 -1.464 0.000) 2.601 10.436 ( 2.936 0.984 0.000) 3.096 10.640 ( -0.528 -2.780 0.000) 2.830 13.620 ( -3.175 4.436 0.000) 5.455 13.866 ( 1.157 1.269 0.000) 1.717 14.127 ( 4.846 2.853 0.000) 5.623 14.296 ( 9.369 1.346 0.000) 9.465 16.774 ( -0.371 -0.650 0.000) 0.748 16.932 ( -1.102 3.183 0.000) 3.369 17.174 ( -0.741 2.728 0.000) 2.827 17.297 ( -7.511 -3.798 0.000) 8.417 17.409 ( -0.329 -0.419 0.000) 0.533 17.457 ( -4.533 -4.266 0.000) 6.224 17.538 ( 5.185 1.847 0.000) 5.505 18.218 ( -0.057 -5.477 0.000) 5.478 ======================= Grid point 15 (10/42) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.423 ( 3.891 4.658 0.000) 6.070 1.522 ( -0.582 10.470 0.000) 10.486 1.788 ( -0.724 4.609 0.000) 4.666 1.929 ( -2.100 4.062 0.000) 4.573 2.008 ( 0.407 3.713 0.000) 3.735 2.021 ( -1.639 3.045 0.000) 3.458 2.180 ( -1.011 -0.252 0.000) 1.042 2.303 ( 2.864 0.275 0.000) 2.877 2.351 ( -0.762 -0.772 0.000) 1.085 2.423 ( -2.722 0.915 0.000) 2.872 2.504 ( -0.561 0.195 0.000) 0.594 2.598 ( -0.012 0.295 0.000) 0.295 2.705 ( 7.254 0.939 0.000) 7.315 2.742 ( 3.654 0.249 0.000) 3.663 2.875 ( 2.060 -4.491 0.000) 4.941 3.020 ( 3.005 -4.618 0.000) 5.509 3.049 ( -0.770 1.850 0.000) 2.004 3.226 ( 1.473 -4.170 0.000) 4.423 3.533 ( -1.991 4.111 0.000) 4.568 3.723 ( -0.200 0.115 0.000) 0.230 3.857 ( -3.130 5.923 0.000) 6.699 3.906 ( 1.783 -2.688 0.000) 3.226 4.158 ( -2.548 1.565 0.000) 2.990 4.560 ( 0.509 -5.843 0.000) 5.865 5.691 ( -1.864 1.573 0.000) 2.439 5.950 ( 2.863 -1.078 0.000) 3.060 5.989 ( -1.144 -1.328 0.000) 1.752 6.094 ( 0.045 0.374 0.000) 0.377 6.403 ( 0.784 1.952 0.000) 2.104 6.467 ( 0.217 1.256 0.000) 1.275 8.795 ( 0.146 0.330 0.000) 0.361 8.842 ( -0.837 -0.843 0.000) 1.188 9.031 ( -1.205 0.606 0.000) 1.349 9.111 ( -1.184 0.119 0.000) 1.190 9.285 ( 2.655 -3.379 0.000) 4.297 9.358 ( 3.471 -5.242 0.000) 6.287 9.733 ( 1.459 0.181 0.000) 1.470 9.905 ( -0.168 4.016 0.000) 4.019 9.948 ( -4.202 4.118 0.000) 5.884 10.079 ( -2.896 3.417 0.000) 4.479 10.487 ( 2.417 -0.919 0.000) 2.586 10.608 ( 0.457 -2.975 0.000) 3.010 13.612 ( -2.956 4.697 0.000) 5.550 13.887 ( -1.054 2.828 0.000) 3.018 14.209 ( 3.741 -1.989 0.000) 4.237 14.427 ( 5.584 -2.393 0.000) 6.075 16.790 ( 1.623 0.746 0.000) 1.786 16.950 ( -0.714 4.622 0.000) 4.677 17.057 ( -7.793 -4.136 0.000) 8.823 17.217 ( -2.652 5.016 0.000) 5.674 17.402 ( -0.071 -0.246 0.000) 0.256 17.409 ( -0.466 -0.436 0.000) 0.639 17.627 ( 3.873 -1.536 0.000) 4.167 18.173 ( 1.654 -5.661 0.000) 5.898 ======================= Grid point 23 (11/42) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.191 ( 6.539 11.326 0.000) 13.078 1.381 ( 8.860 15.345 0.000) 17.719 1.793 ( 2.374 4.111 0.000) 4.747 1.813 ( 5.996 10.386 0.000) 11.992 1.979 ( 3.967 6.871 0.000) 7.934 2.072 ( -0.209 -0.363 0.000) 0.419 2.147 ( 3.907 6.766 0.000) 7.813 2.253 ( -2.191 -3.796 0.000) 4.383 2.298 ( 9.210 15.953 0.000) 18.421 2.350 ( 0.499 0.864 0.000) 0.998 2.481 ( 1.961 3.396 0.000) 3.921 2.498 ( 3.495 6.053 0.000) 6.990 2.541 ( -0.812 -1.407 0.000) 1.624 2.700 ( -1.456 -2.522 0.000) 2.913 2.918 ( -3.349 -5.800 0.000) 6.697 2.957 ( -1.340 -2.321 0.000) 2.680 3.134 ( -2.201 -3.813 0.000) 4.403 3.149 ( -0.451 -0.782 0.000) 0.903 3.561 ( 1.195 2.069 0.000) 2.389 3.723 ( 1.048 1.814 0.000) 2.095 3.850 ( -0.779 -1.350 0.000) 1.558 3.898 ( 1.895 3.282 0.000) 3.790 4.267 ( 0.239 0.415 0.000) 0.479 4.618 ( -5.111 -8.853 0.000) 10.222 5.764 ( -0.110 -0.190 0.000) 0.220 5.857 ( -0.213 -0.369 0.000) 0.426 6.049 ( -1.014 -1.756 0.000) 2.027 6.063 ( 0.962 1.666 0.000) 1.924 6.337 ( 2.280 3.949 0.000) 4.560 6.431 ( 1.613 2.794 0.000) 3.226 8.804 ( -0.654 -1.132 0.000) 1.307 8.880 ( -0.985 -1.705 0.000) 1.969 9.107 ( -0.764 -1.323 0.000) 1.528 9.183 ( -0.772 -1.338 0.000) 1.545 9.186 ( -0.492 -0.853 0.000) 0.985 9.271 ( -0.909 -1.574 0.000) 1.818 9.684 ( 0.744 1.289 0.000) 1.488 9.899 ( 1.750 3.031 0.000) 3.500 10.011 ( 3.505 6.070 0.000) 7.009 10.120 ( -0.803 -1.391 0.000) 1.606 10.414 ( 0.764 1.324 0.000) 1.528 10.626 ( -1.719 -2.977 0.000) 3.438 13.711 ( 1.833 3.174 0.000) 3.665 13.824 ( 1.201 2.080 0.000) 2.402 14.153 ( 1.356 2.349 0.000) 2.712 14.158 ( 3.614 6.259 0.000) 7.227 16.774 ( -0.624 -1.080 0.000) 1.247 16.964 ( 1.172 2.030 0.000) 2.344 17.206 ( 2.405 4.166 0.000) 4.810 17.340 ( -2.240 -3.880 0.000) 4.480 17.409 ( -0.309 -0.536 0.000) 0.618 17.447 ( -1.258 -2.179 0.000) 2.516 17.531 ( -1.841 -3.188 0.000) 3.682 18.179 ( -3.013 -5.219 0.000) 6.026 ======================= Grid point 24 (12/42) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.403 ( 5.782 8.618 0.000) 10.378 1.639 ( 3.017 13.747 0.000) 14.074 1.832 ( -0.963 0.492 0.000) 1.082 2.003 ( 2.668 7.821 0.000) 8.263 2.052 ( 0.172 3.180 0.000) 3.184 2.086 ( -1.261 6.563 0.000) 6.683 2.199 ( -0.592 -0.317 0.000) 0.672 2.261 ( 3.212 2.981 0.000) 4.382 2.351 ( -0.198 -1.089 0.000) 1.107 2.472 ( -2.448 -0.070 0.000) 2.449 2.521 ( 1.525 1.546 0.000) 2.171 2.571 ( 3.995 3.806 0.000) 5.518 2.615 ( 3.451 2.360 0.000) 4.181 2.676 ( 2.141 -1.216 0.000) 2.462 2.815 ( -1.264 -5.053 0.000) 5.209 2.913 ( 1.125 -6.103 0.000) 6.206 3.087 ( -1.048 1.732 0.000) 2.024 3.154 ( 1.751 -3.156 0.000) 3.609 3.602 ( -0.159 4.099 0.000) 4.102 3.739 ( -1.050 1.062 0.000) 1.493 3.836 ( 1.869 -3.077 0.000) 3.601 3.959 ( -0.181 5.627 0.000) 5.630 4.238 ( -4.115 1.201 0.000) 4.287 4.473 ( -0.314 -9.152 0.000) 9.157 5.752 ( -2.244 2.290 0.000) 3.207 5.877 ( 3.244 -1.279 0.000) 3.487 5.998 ( -1.942 -2.689 0.000) 3.317 6.094 ( 0.693 1.132 0.000) 1.327 6.409 ( 1.593 3.113 0.000) 3.497 6.475 ( 0.647 1.603 0.000) 1.729 8.796 ( 0.107 0.293 0.000) 0.312 8.847 ( -0.938 -1.261 0.000) 1.571 9.070 ( -2.285 0.565 0.000) 2.354 9.142 ( -2.064 -0.254 0.000) 2.079 9.197 ( 2.736 -2.831 0.000) 3.937 9.254 ( 1.916 -4.263 0.000) 4.674 9.720 ( 1.411 1.900 0.000) 2.367 9.914 ( -0.940 -1.402 0.000) 1.687 10.088 ( -2.652 7.286 0.000) 7.753 10.146 ( 1.734 5.129 0.000) 5.415 10.435 ( 1.444 -1.152 0.000) 1.847 10.564 ( -0.614 -4.734 0.000) 4.773 13.740 ( -3.763 7.235 0.000) 8.155 13.902 ( 4.071 2.119 0.000) 4.590 14.149 ( -0.875 -1.076 0.000) 1.387 14.288 ( 6.564 -1.490 0.000) 6.731 16.777 ( 1.009 1.109 0.000) 1.499 16.982 ( -0.794 -0.157 0.000) 0.810 17.188 ( -7.634 -0.290 0.000) 7.640 17.303 ( 0.954 5.525 0.000) 5.607 17.400 ( -0.162 -0.379 0.000) 0.412 17.408 ( 0.176 -1.210 0.000) 1.222 17.545 ( 2.096 -1.052 0.000) 2.345 18.079 ( -0.330 -7.952 0.000) 7.959 ======================= Grid point 25 (13/42) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.517 ( -2.539 4.398 0.000) 5.079 1.736 ( -5.498 9.523 0.000) 10.996 1.798 ( 1.579 -2.735 0.000) 3.158 2.056 ( -4.315 7.473 0.000) 8.629 2.090 ( -1.946 3.371 0.000) 3.892 2.115 ( -3.151 5.458 0.000) 6.302 2.198 ( -0.912 1.579 0.000) 1.823 2.307 ( -0.301 0.521 0.000) 0.602 2.340 ( 0.601 -1.042 0.000) 1.203 2.436 ( -0.596 1.031 0.000) 1.191 2.525 ( -1.018 1.764 0.000) 2.037 2.603 ( -0.051 0.089 0.000) 0.103 2.674 ( 1.711 -2.963 0.000) 3.422 2.715 ( 1.716 -2.972 0.000) 3.431 2.779 ( 2.365 -4.096 0.000) 4.730 2.889 ( 3.672 -6.360 0.000) 7.344 3.096 ( -0.782 1.354 0.000) 1.563 3.149 ( 1.740 -3.014 0.000) 3.480 3.626 ( -2.575 4.460 0.000) 5.150 3.728 ( -0.303 0.524 0.000) 0.606 3.840 ( 2.043 -3.539 0.000) 4.087 3.991 ( -3.670 6.357 0.000) 7.340 4.194 ( -1.248 2.161 0.000) 2.495 4.427 ( 4.063 -7.037 0.000) 8.126 5.742 ( -1.939 3.359 0.000) 3.878 5.928 ( 1.481 -2.565 0.000) 2.962 5.938 ( 0.970 -1.680 0.000) 1.940 6.106 ( -0.370 0.641 0.000) 0.741 6.442 ( -0.989 1.712 0.000) 1.977 6.486 ( -0.326 0.565 0.000) 0.653 8.803 ( -0.217 0.376 0.000) 0.434 8.829 ( 0.222 -0.385 0.000) 0.444 9.052 ( -0.850 1.473 0.000) 1.701 9.121 ( -0.486 0.841 0.000) 0.971 9.209 ( 2.108 -3.651 0.000) 4.216 9.248 ( 2.848 -4.934 0.000) 5.697 9.751 ( -0.766 1.327 0.000) 1.533 9.885 ( 1.354 -2.345 0.000) 2.708 10.104 ( -4.577 7.928 0.000) 9.154 10.196 ( -3.920 6.790 0.000) 7.840 10.442 ( 1.917 -3.321 0.000) 3.834 10.529 ( 2.693 -4.665 0.000) 5.386 13.743 ( -4.590 7.950 0.000) 9.180 13.960 ( -2.101 3.639 0.000) 4.202 14.126 ( 3.228 -5.591 0.000) 6.456 14.340 ( 3.137 -5.433 0.000) 6.273 16.807 ( -0.525 0.910 0.000) 1.050 16.949 ( 1.656 -2.868 0.000) 3.312 17.122 ( -4.544 7.870 0.000) 9.088 17.343 ( -3.547 6.144 0.000) 7.095 17.397 ( 0.116 -0.201 0.000) 0.232 17.409 ( -0.484 0.838 0.000) 0.968 17.558 ( 2.694 -4.666 0.000) 5.388 18.031 ( 4.413 -7.643 0.000) 8.826 ======================= Grid point 35 (14/42) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.572 ( 4.474 7.749 0.000) 8.948 1.754 ( -3.585 -6.209 0.000) 7.169 1.845 ( 3.183 5.514 0.000) 6.367 2.119 ( 2.801 4.852 0.000) 5.603 2.137 ( 2.026 3.509 0.000) 4.052 2.208 ( 0.903 1.564 0.000) 1.806 2.225 ( 2.214 3.834 0.000) 4.427 2.299 ( -1.957 -3.389 0.000) 3.913 2.313 ( 0.734 1.271 0.000) 1.467 2.464 ( -0.365 -0.632 0.000) 0.730 2.549 ( 1.139 1.973 0.000) 2.278 2.617 ( -0.095 -0.164 0.000) 0.189 2.636 ( -1.116 -1.934 0.000) 2.233 2.647 ( 0.370 0.640 0.000) 0.739 2.748 ( -0.299 -0.518 0.000) 0.598 2.807 ( -2.260 -3.915 0.000) 4.520 3.108 ( 0.200 0.347 0.000) 0.400 3.117 ( -0.472 -0.818 0.000) 0.945 3.680 ( 1.954 3.384 0.000) 3.907 3.745 ( -0.662 -1.146 0.000) 1.323 3.785 ( -0.719 -1.245 0.000) 1.437 4.065 ( 2.444 4.233 0.000) 4.888 4.246 ( -0.304 -0.526 0.000) 0.608 4.316 ( -2.944 -5.099 0.000) 5.888 5.798 ( 0.927 1.606 0.000) 1.855 5.871 ( 0.701 1.215 0.000) 1.403 5.930 ( -2.062 -3.571 0.000) 4.124 6.113 ( 0.322 0.558 0.000) 0.644 6.462 ( 1.139 1.973 0.000) 2.278 6.490 ( -0.059 -0.102 0.000) 0.118 8.807 ( 0.386 0.669 0.000) 0.773 8.826 ( -0.500 -0.866 0.000) 1.000 9.076 ( -0.006 -0.011 0.000) 0.013 9.136 ( -0.059 -0.103 0.000) 0.119 9.165 ( -0.265 -0.458 0.000) 0.529 9.187 ( -1.229 -2.129 0.000) 2.459 9.770 ( 1.652 2.861 0.000) 3.303 9.854 ( -1.997 -3.459 0.000) 3.994 10.206 ( 2.298 3.980 0.000) 4.595 10.285 ( 4.051 7.017 0.000) 8.102 10.395 ( -1.326 -2.297 0.000) 2.652 10.456 ( -3.200 -5.543 0.000) 6.401 13.883 ( 3.031 5.250 0.000) 6.062 13.951 ( 2.158 3.738 0.000) 4.316 14.073 ( -3.534 -6.121 0.000) 7.068 14.265 ( -0.298 -0.515 0.000) 0.595 16.820 ( 1.706 2.955 0.000) 3.412 16.916 ( -2.576 -4.461 0.000) 5.151 17.231 ( 1.486 2.574 0.000) 2.973 17.392 ( -0.081 -0.140 0.000) 0.162 17.394 ( -0.087 -0.151 0.000) 0.174 17.433 ( 3.175 5.499 0.000) 6.350 17.506 ( -1.404 -2.432 0.000) 2.808 17.932 ( -3.065 -5.308 0.000) 6.129 ======================= Grid point 109 (15/42) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.399 ( 0.000 -0.000 18.140) 18.140 0.399 ( 0.000 0.000 18.140) 18.140 0.742 ( 0.000 -0.000 34.229) 34.229 1.254 ( -0.000 0.000 -6.232) 6.232 1.254 ( 0.000 0.000 -6.232) 6.232 1.675 ( 0.000 0.000 4.888) 4.888 1.770 ( -0.000 0.000 3.257) 3.257 1.770 ( 0.000 -0.000 3.257) 3.257 2.032 ( 0.000 0.000 -2.228) 2.228 2.032 ( 0.000 0.000 -2.228) 2.228 2.090 ( 0.000 0.000 -4.091) 4.091 2.566 ( 0.000 -0.000 -18.013) 18.013 3.045 ( 0.000 -0.000 2.475) 2.475 3.045 ( -0.000 0.000 2.475) 2.475 3.126 ( 0.000 -0.000 0.156) 0.156 3.136 ( 0.000 0.000 -0.061) 0.061 3.241 ( 0.000 -0.000 -1.817) 1.817 3.241 ( 0.000 0.000 -1.817) 1.817 3.810 ( 0.000 0.000 -0.014) 0.014 3.810 ( 0.000 0.000 -0.014) 0.014 3.816 ( 0.000 0.000 -0.158) 0.158 3.816 ( 0.000 0.000 -0.158) 0.158 4.063 ( 0.000 -0.000 8.968) 8.968 4.544 ( 0.000 -0.000 -3.289) 3.289 5.850 ( 0.000 0.000 1.715) 1.715 5.850 ( 0.000 -0.000 1.715) 1.715 6.018 ( 0.000 0.000 -1.865) 1.865 6.018 ( 0.000 0.000 -1.865) 1.865 6.119 ( 0.000 -0.000 1.207) 1.207 6.226 ( 0.000 0.000 -1.074) 1.074 9.086 ( 0.000 0.000 0.386) 0.386 9.126 ( 0.000 0.000 -0.475) 0.475 9.192 ( 0.000 0.000 0.784) 0.784 9.192 ( 0.000 -0.000 0.784) 0.784 9.268 ( 0.000 0.000 -0.837) 0.837 9.268 ( 0.000 0.000 -0.837) 0.837 9.726 ( 0.000 0.000 0.603) 0.603 9.726 ( 0.000 0.000 0.603) 0.603 9.776 ( 0.000 -0.000 -0.485) 0.485 9.776 ( 0.000 0.000 -0.485) 0.485 10.500 ( 0.000 0.000 0.567) 0.567 10.554 ( 0.000 -0.000 -0.602) 0.602 13.627 ( 0.000 0.000 1.959) 1.959 13.627 ( 0.000 0.000 1.959) 1.959 13.817 ( 0.000 0.000 -2.117) 2.117 13.817 ( 0.000 0.000 -2.117) 2.117 16.915 ( 0.000 -0.000 1.799) 1.799 16.915 ( 0.000 0.000 1.799) 1.799 17.075 ( 0.000 -0.000 -1.642) 1.642 17.075 ( 0.000 -0.000 -1.642) 1.642 17.426 ( 0.000 0.000 0.189) 0.189 17.440 ( 0.000 -0.000 -0.105) 0.105 18.283 ( 0.000 -0.000 0.583) 0.583 18.342 ( 0.000 0.000 -0.681) 0.681 ======================= Grid point 110 (16/42) ======================= q-point: ( 0.10 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.563 ( 11.913 6.878 12.246) 18.418 0.576 ( 11.384 6.572 14.102) 19.278 1.048 ( 22.550 13.019 21.574) 33.814 1.296 ( 3.464 2.000 -5.927) 7.151 1.365 ( 8.600 4.965 -5.593) 11.397 1.698 ( 1.943 1.122 2.919) 3.682 1.831 ( 4.708 2.718 4.556) 7.093 1.856 ( 7.168 4.138 2.365) 8.608 2.017 ( -0.355 -0.205 -3.549) 3.572 2.098 ( 5.175 2.988 -2.748) 6.578 2.148 ( 4.187 2.418 -2.381) 5.390 2.537 ( -2.216 -1.280 -15.071) 15.287 2.835 ( -10.355 -5.979 8.824) 14.861 2.945 ( -5.737 -3.312 0.718) 6.664 3.034 ( -0.884 -0.511 2.278) 2.497 3.192 ( 1.324 0.764 0.471) 1.600 3.214 ( -2.090 -1.207 -1.657) 2.928 3.336 ( -0.101 -0.058 -4.440) 4.442 3.664 ( -6.048 -3.492 5.648) 8.982 3.741 ( -3.434 -1.983 1.692) 4.311 3.813 ( 0.061 0.035 0.145) 0.161 3.834 ( 1.559 0.900 -0.304) 1.826 4.145 ( 4.622 2.669 6.413) 8.343 4.755 ( 6.384 3.686 -14.283) 16.073 5.837 ( -1.090 -0.629 1.770) 2.172 5.863 ( 1.001 0.578 1.368) 1.790 6.008 ( -0.757 -0.437 -1.869) 2.064 6.029 ( 0.931 0.537 -1.912) 2.193 6.145 ( 2.139 1.235 1.164) 2.730 6.250 ( 2.000 1.155 -1.100) 2.558 8.984 ( -4.502 -2.599 1.160) 5.327 9.039 ( -6.043 -3.489 -0.465) 6.993 9.173 ( -1.569 -0.906 0.814) 1.986 9.207 ( 1.292 0.746 0.660) 1.631 9.250 ( -1.457 -0.841 -0.838) 1.879 9.287 ( 1.345 0.777 -1.053) 1.876 9.737 ( 0.897 0.518 0.635) 1.215 9.739 ( 0.258 0.149 4.228) 4.239 9.792 ( 1.262 0.729 -0.542) 1.555 9.883 ( 7.410 4.278 -0.951) 8.608 10.480 ( -1.584 -0.915 0.988) 2.079 10.630 ( 3.094 1.786 -4.658) 5.870 13.623 ( -0.324 -0.187 2.022) 2.057 13.695 ( 5.735 3.311 2.038) 6.929 13.819 ( 0.149 0.086 -2.178) 2.184 13.893 ( 5.251 3.032 -1.273) 6.196 16.915 ( 0.078 0.045 1.860) 1.862 16.925 ( -0.436 -0.252 1.956) 2.020 17.081 ( 0.530 0.306 -1.698) 1.805 17.125 ( 3.910 2.258 -2.068) 4.966 17.422 ( -0.317 -0.183 0.217) 0.425 17.438 ( -0.245 -0.141 -0.133) 0.312 18.189 ( -7.814 -4.512 0.999) 9.078 18.300 ( -2.074 -1.198 -2.564) 3.509 ======================= Grid point 111 (17/42) ======================= q-point: ( 0.20 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.861 ( 12.730 7.349 9.544) 17.526 0.869 ( 13.559 7.828 6.790) 17.065 1.402 ( 5.340 3.083 -5.282) 8.119 1.554 ( 12.779 7.378 -1.151) 14.801 1.658 ( 21.917 12.654 6.607) 26.156 1.758 ( 3.052 1.762 0.776) 3.609 1.937 ( 2.765 1.596 1.617) 3.579 2.051 ( 4.378 2.528 -0.256) 5.062 2.072 ( 10.328 5.963 -0.341) 11.931 2.241 ( 6.491 3.748 -3.124) 8.120 2.264 ( 5.343 3.085 -0.939) 6.241 2.486 ( -1.504 -0.868 -6.812) 7.030 2.683 ( -4.093 -2.363 5.085) 6.942 2.818 ( -4.998 -2.886 -0.369) 5.783 3.005 ( -1.536 -0.887 1.809) 2.533 3.134 ( -5.802 -3.350 0.034) 6.700 3.158 ( -2.408 -1.390 -1.519) 3.169 3.289 ( -2.773 -1.601 -4.948) 5.893 3.589 ( -1.103 -0.637 5.175) 5.329 3.695 ( -0.566 -0.327 1.601) 1.729 3.813 ( -0.021 -0.012 0.676) 0.677 3.876 ( 1.800 1.039 -0.661) 2.181 4.221 ( 1.665 0.962 4.832) 5.200 4.784 ( -2.250 -1.299 -9.672) 10.014 5.801 ( -1.926 -1.112 1.969) 2.971 5.894 ( 1.703 0.983 1.128) 2.267 5.987 ( -0.929 -0.536 -1.996) 2.266 6.054 ( 1.057 0.610 -1.932) 2.285 6.213 ( 3.548 2.048 1.029) 4.224 6.311 ( 3.020 1.744 -1.073) 3.649 8.902 ( -4.615 -2.664 -0.392) 5.343 8.916 ( -2.393 -1.381 -1.169) 3.000 9.127 ( -2.260 -1.305 0.867) 2.750 9.206 ( -2.234 -1.290 -0.824) 2.708 9.247 ( 2.061 1.190 0.616) 2.458 9.328 ( 2.060 1.190 -0.806) 2.512 9.737 ( -0.238 -0.138 5.440) 5.447 9.763 ( 1.260 0.728 0.724) 1.625 9.829 ( 1.832 1.058 -0.688) 2.224 10.044 ( 5.282 3.049 -2.897) 6.752 10.442 ( -1.153 -0.666 2.469) 2.805 10.664 ( 0.285 0.165 -3.063) 3.081 13.613 ( -0.503 -0.290 2.176) 2.253 13.823 ( 0.188 0.108 -2.327) 2.337 13.872 ( 8.907 5.142 2.228) 10.523 14.042 ( 7.607 4.392 0.331) 8.790 16.883 ( -2.853 -1.647 2.884) 4.378 16.918 ( 0.137 0.079 2.017) 2.023 17.098 ( 0.840 0.485 -1.840) 2.080 17.229 ( 4.217 2.435 -4.384) 6.552 17.414 ( -0.266 -0.154 0.240) 0.390 17.429 ( -0.480 -0.277 -0.067) 0.558 17.953 ( -11.415 -6.590 3.459) 13.627 18.263 ( -1.299 -0.750 -4.808) 5.037 ======================= Grid point 112 (18/42) ======================= q-point: ( 0.30 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.148 ( 11.758 6.788 6.388) 15.004 1.164 ( 11.458 6.615 3.653) 13.726 1.528 ( 5.218 3.013 -4.841) 7.729 1.764 ( 7.148 4.127 -5.152) 9.730 1.829 ( 2.883 1.664 0.046) 3.329 1.960 ( 0.160 0.092 -2.417) 2.424 2.127 ( 10.797 6.234 -1.415) 12.547 2.194 ( 6.534 3.772 3.800) 8.447 2.281 ( 10.109 5.837 0.538) 11.686 2.371 ( 5.121 2.957 -2.149) 6.292 2.371 ( 3.404 1.966 0.351) 3.947 2.512 ( 3.301 1.906 2.721) 4.683 2.621 ( -0.688 -0.397 3.874) 3.954 2.726 ( -2.447 -1.413 -0.306) 2.842 2.975 ( -0.714 -0.412 1.137) 1.405 2.996 ( -4.955 -2.861 -0.121) 5.723 3.111 ( -1.622 -0.936 -1.731) 2.550 3.222 ( -2.742 -1.583 -6.864) 7.560 3.577 ( -0.298 -0.172 4.944) 4.956 3.703 ( 0.836 0.483 0.543) 1.108 3.812 ( -0.112 -0.064 1.253) 1.260 3.910 ( 1.081 0.624 -0.903) 1.540 4.225 ( -1.009 -0.583 4.429) 4.580 4.700 ( -4.433 -2.559 -6.019) 7.901 5.753 ( -2.077 -1.199 2.290) 3.316 5.938 ( 1.939 1.120 0.848) 2.394 5.967 ( -0.799 -0.461 -2.256) 2.437 6.073 ( 0.516 0.298 -1.766) 1.864 6.300 ( 3.715 2.145 0.808) 4.365 6.381 ( 2.873 1.659 -0.934) 3.446 8.821 ( -2.207 -1.274 0.078) 2.550 8.875 ( -1.448 -0.836 -1.711) 2.392 9.076 ( -1.989 -1.148 0.879) 2.459 9.153 ( -2.187 -1.263 -0.770) 2.640 9.295 ( 1.952 1.127 0.778) 2.384 9.376 ( 1.936 1.118 -0.569) 2.307 9.738 ( 0.516 0.298 4.219) 4.261 9.791 ( 1.099 0.635 0.842) 1.523 9.871 ( 1.665 0.962 -0.862) 2.107 10.093 ( -0.965 -0.557 -4.525) 4.660 10.451 ( 1.914 1.105 3.402) 4.057 10.658 ( -0.688 -0.397 -1.611) 1.796 13.602 ( -0.486 -0.281 2.347) 2.413 13.827 ( 0.131 0.076 -2.494) 2.498 14.077 ( 8.276 4.778 2.717) 9.935 14.236 ( 8.697 5.021 0.346) 10.048 16.812 ( -2.838 -1.638 1.963) 3.820 16.921 ( 0.145 0.084 2.205) 2.211 17.118 ( 0.822 0.475 -2.008) 2.221 17.252 ( -3.591 -2.073 -8.369) 9.340 17.411 ( -0.308 -0.178 -0.372) 0.515 17.422 ( -0.150 -0.086 -0.842) 0.860 17.739 ( -4.950 -2.858 9.317) 10.931 18.233 ( -1.392 -0.804 -4.662) 4.932 ======================= Grid point 113 (19/42) ======================= q-point: ( 0.40 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.380 ( 6.752 3.898 1.660) 7.972 1.388 ( 8.358 4.825 4.839) 10.796 1.631 ( 3.376 1.949 -5.104) 6.423 1.885 ( 2.890 1.668 -6.513) 7.318 1.886 ( 1.991 1.149 0.333) 2.322 1.959 ( -0.270 -0.156 -2.380) 2.400 2.165 ( -1.001 -0.578 -1.929) 2.249 2.321 ( 4.186 2.417 3.813) 6.157 2.380 ( -0.559 -0.323 -2.936) 3.006 2.408 ( -0.050 -0.029 1.891) 1.892 2.522 ( -0.813 -0.470 1.808) 2.037 2.591 ( 2.945 1.700 0.464) 3.432 2.682 ( 7.910 4.567 4.353) 10.118 2.756 ( 4.513 2.605 2.909) 5.968 2.929 ( -0.866 -0.500 -0.566) 1.149 2.980 ( 0.982 0.567 0.193) 1.150 3.082 ( -0.951 -0.549 -1.969) 2.255 3.171 ( -1.702 -0.982 -7.783) 8.027 3.573 ( -0.047 -0.027 5.067) 5.067 3.718 ( 0.306 0.177 -0.207) 0.410 3.809 ( -0.118 -0.068 1.639) 1.644 3.926 ( 0.341 0.197 -0.988) 1.063 4.194 ( -1.274 -0.735 4.565) 4.796 4.602 ( -3.547 -2.048 -4.093) 5.790 5.712 ( -1.352 -0.780 2.594) 3.028 5.952 ( -0.474 -0.274 -2.503) 2.562 5.978 ( 1.416 0.817 0.502) 1.710 6.078 ( -0.037 -0.021 -1.454) 1.455 6.374 ( 2.462 1.421 0.555) 2.897 6.435 ( 1.654 0.955 -0.731) 2.044 8.795 ( -0.281 -0.162 0.175) 0.369 8.846 ( -1.110 -0.641 -1.136) 1.712 9.039 ( -1.097 -0.633 0.836) 1.518 9.110 ( -1.380 -0.797 -0.683) 1.734 9.332 ( 1.121 0.647 1.121) 1.712 9.411 ( 1.045 0.603 -0.458) 1.291 9.763 ( 1.543 0.891 2.354) 2.952 9.811 ( 0.623 0.360 0.941) 1.184 9.902 ( 0.973 0.562 -1.000) 1.504 10.035 ( -3.096 -1.787 -3.795) 5.213 10.505 ( 2.178 1.257 2.240) 3.368 10.638 ( -0.876 -0.506 -0.721) 1.242 13.592 ( -0.295 -0.171 2.472) 2.496 13.829 ( 0.056 0.032 -2.617) 2.618 14.236 ( 5.022 2.900 3.194) 6.621 14.415 ( 6.061 3.499 -0.233) 7.002 16.770 ( -0.419 -0.242 -0.084) 0.492 16.924 ( 0.093 0.054 2.354) 2.356 17.088 ( -8.378 -4.837 -6.922) 11.895 17.134 ( 0.501 0.289 -2.139) 2.215 17.403 ( -0.277 -0.160 -0.237) 0.398 17.410 ( -0.562 -0.324 -0.557) 0.855 17.728 ( 1.906 1.100 8.562) 8.840 18.201 ( -1.242 -0.717 -3.716) 3.983 ======================= Grid point 114 (20/42) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.461 ( 0.000 0.000 0.898) 0.898 1.496 ( -0.000 -0.000 4.538) 4.538 1.672 ( 0.000 0.000 -5.574) 5.574 1.906 ( 0.000 0.000 -7.108) 7.108 1.915 ( 0.000 0.000 0.938) 0.938 1.951 ( 0.000 0.000 -2.217) 2.217 2.160 ( 0.000 0.000 -0.377) 0.377 2.361 ( 0.000 0.000 -1.968) 1.968 2.386 ( -0.000 -0.000 3.335) 3.335 2.386 ( 0.000 0.000 2.854) 2.854 2.507 ( 0.000 0.000 1.228) 1.228 2.592 ( 0.000 0.000 -0.098) 0.098 2.811 ( -1.178 -0.680 2.664) 2.991 2.811 ( 1.178 0.680 2.972) 3.269 2.936 ( 0.000 0.000 -0.236) 0.236 2.998 ( 0.000 0.000 -0.300) 0.300 3.069 ( 0.000 0.000 -1.989) 1.989 3.145 ( 0.000 0.000 -7.965) 7.965 3.573 ( 0.000 0.000 5.225) 5.225 3.719 ( 0.000 0.000 -0.250) 0.250 3.807 ( 0.000 0.000 1.763) 1.763 3.929 ( 0.000 0.000 -0.998) 0.998 4.178 ( 0.000 0.000 4.603) 4.603 4.557 ( 0.000 0.000 -3.501) 3.501 5.696 ( 0.000 0.000 2.720) 2.720 5.946 ( 0.000 0.000 -2.602) 2.602 5.996 ( 0.000 0.000 0.317) 0.317 6.076 ( 0.000 0.000 -1.272) 1.272 6.404 ( 0.000 0.000 0.421) 0.421 6.455 ( 0.000 0.000 -0.613) 0.613 8.795 ( 0.000 0.000 0.062) 0.062 8.830 ( 0.000 0.000 -0.686) 0.686 9.027 ( 0.000 0.000 0.804) 0.804 9.093 ( 0.000 0.000 -0.635) 0.635 9.345 ( 0.000 0.000 1.318) 1.318 9.423 ( 0.000 0.000 -0.463) 0.463 9.789 ( 0.000 0.000 1.396) 1.396 9.819 ( 0.000 0.000 0.979) 0.979 9.914 ( 0.000 0.000 -1.053) 1.053 9.990 ( 0.000 0.000 -3.216) 3.216 10.533 ( 0.000 0.000 1.556) 1.556 10.625 ( 0.000 0.000 -0.320) 0.320 13.589 ( 0.000 0.000 2.517) 2.517 13.830 ( 0.000 0.000 -2.662) 2.662 14.296 ( 0.000 0.000 3.368) 3.368 14.490 ( 0.000 0.000 -0.510) 0.510 16.779 ( 0.000 0.000 -1.895) 1.895 16.925 ( 0.000 0.000 2.410) 2.410 16.967 ( 0.000 0.000 -4.453) 4.453 17.140 ( 0.000 0.000 -2.187) 2.187 17.400 ( 0.000 0.000 -0.164) 0.164 17.403 ( 0.000 0.000 -0.293) 0.293 17.757 ( 0.000 0.000 7.085) 7.085 18.184 ( 0.000 0.000 -3.195) 3.195 ======================= Grid point 121 (21/42) ======================= q-point: ( 0.10 0.10 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.777 ( 7.092 12.284 10.463) 17.626 0.802 ( 8.626 14.941 7.907) 18.978 1.370 ( 5.249 9.091 -2.551) 10.803 1.483 ( 13.015 22.542 9.815) 27.818 1.505 ( 4.847 8.396 -4.942) 10.881 1.751 ( 2.358 4.084 1.339) 4.902 1.937 ( 4.048 7.011 5.300) 9.676 1.984 ( 3.869 6.701 -0.616) 7.762 2.021 ( 1.356 2.349 -3.054) 4.085 2.204 ( 3.999 6.927 -2.781) 8.468 2.232 ( 3.143 5.444 -1.241) 6.407 2.496 ( -1.368 -2.370 -9.566) 9.950 2.709 ( -2.994 -5.187 6.056) 8.517 2.849 ( -3.019 -5.229 -0.266) 6.044 3.024 ( -0.715 -1.238 1.443) 2.031 3.134 ( -3.041 -5.268 -1.620) 6.295 3.204 ( -0.566 -0.981 0.311) 1.174 3.302 ( -2.085 -3.612 -3.501) 5.446 3.600 ( -1.535 -2.659 4.706) 5.619 3.684 ( -0.712 -1.233 1.578) 2.126 3.827 ( 0.621 1.076 0.665) 1.409 3.857 ( 0.672 1.164 -0.119) 1.349 4.222 ( 2.090 3.620 4.543) 6.174 4.787 ( -0.859 -1.488 -10.904) 11.038 5.820 ( -0.662 -1.147 1.866) 2.289 5.874 ( 0.297 0.514 1.195) 1.334 6.001 ( -0.063 -0.110 -1.877) 1.882 6.042 ( 0.398 0.690 -1.953) 2.109 6.192 ( 1.899 3.289 1.074) 3.947 6.293 ( 1.689 2.926 -1.112) 3.557 8.927 ( -1.428 -2.473 -0.899) 2.994 8.937 ( -3.214 -5.568 -0.328) 6.437 9.166 ( -0.611 -1.058 0.659) 1.388 9.201 ( 0.068 0.117 0.817) 0.828 9.239 ( -0.625 -1.082 -0.695) 1.430 9.292 ( 0.255 0.442 -0.827) 0.972 9.728 ( -0.452 -0.783 4.739) 4.824 9.771 ( 1.388 2.403 0.545) 2.828 9.831 ( 1.659 2.874 0.074) 3.320 10.000 ( 3.525 6.105 -2.217) 7.390 10.451 ( -0.905 -1.568 1.933) 2.648 10.659 ( 0.322 0.558 -3.563) 3.621 13.641 ( 0.632 1.094 1.586) 2.028 13.761 ( 1.626 2.817 1.266) 3.490 13.868 ( 3.093 5.358 -0.934) 6.257 13.982 ( 3.287 5.693 0.172) 6.576 16.894 ( -1.553 -2.690 2.533) 4.007 16.926 ( 0.451 0.781 1.936) 2.135 17.096 ( 0.744 1.289 -1.204) 1.915 17.200 ( 2.568 4.448 -3.687) 6.322 17.416 ( -0.226 -0.391 0.261) 0.522 17.431 ( -0.281 -0.487 -0.080) 0.568 18.031 ( -6.167 -10.681 2.223) 12.532 18.262 ( -1.253 -2.169 -4.334) 5.006 ======================= Grid point 122 (22/42) ======================= q-point: ( 0.20 0.10 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.036 ( 9.416 9.844 6.847) 15.246 1.110 ( 8.728 14.628 4.729) 17.678 1.530 ( 3.168 9.360 -5.086) 11.114 1.675 ( 7.148 4.785 -4.538) 9.725 1.834 ( 2.248 6.058 0.001) 6.461 1.964 ( 11.316 12.591 3.534) 17.294 2.007 ( 2.271 5.697 -1.371) 6.284 2.117 ( 7.218 5.990 4.171) 10.266 2.174 ( 7.218 3.497 -2.196) 8.316 2.340 ( 3.294 4.946 -1.557) 6.144 2.345 ( 3.492 4.666 -1.556) 6.032 2.478 ( 1.828 0.902 0.223) 2.051 2.629 ( -1.844 -2.685 3.706) 4.934 2.752 ( -2.912 -3.381 -0.662) 4.511 2.977 ( -2.689 -2.427 -0.095) 3.624 3.031 ( -1.078 -6.072 -1.348) 6.313 3.138 ( -5.561 -0.101 -0.132) 5.564 3.241 ( -0.004 -3.644 -2.534) 4.438 3.568 ( -0.443 -0.728 3.443) 3.547 3.686 ( 0.991 0.007 -0.039) 0.992 3.851 ( -0.574 3.071 1.274) 3.374 3.880 ( 1.573 -0.447 0.134) 1.641 4.261 ( -1.074 2.226 3.392) 4.197 4.713 ( -2.696 -5.660 -6.762) 9.221 5.788 ( -2.190 -0.197 2.065) 3.016 5.888 ( 1.940 -1.315 0.853) 2.494 6.001 ( -1.000 1.697 -1.867) 2.715 6.056 ( 1.044 -0.491 -1.834) 2.166 6.269 ( 2.901 3.433 0.890) 4.582 6.359 ( 2.302 2.946 -1.052) 3.883 8.844 ( -2.395 -2.687 -0.034) 3.599 8.887 ( -1.142 -1.449 -1.797) 2.575 9.120 ( -3.370 0.265 0.815) 3.477 9.192 ( -2.724 -0.372 -0.680) 2.832 9.234 ( 3.307 -2.010 0.825) 3.957 9.316 ( 2.954 -1.918 -0.405) 3.545 9.715 ( 0.147 -1.114 3.759) 3.923 9.823 ( 0.644 4.005 0.535) 4.092 9.894 ( 0.613 5.147 -0.052) 5.184 10.084 ( 1.540 0.646 -3.998) 4.333 10.437 ( 0.446 0.314 3.271) 3.316 10.654 ( -0.274 -1.302 -2.036) 2.432 13.650 ( -2.136 3.483 1.799) 4.464 13.810 ( 2.606 -0.215 -0.984) 2.794 14.012 ( 4.810 7.505 1.345) 9.015 14.124 ( 7.716 3.361 0.718) 8.447 16.829 ( -2.143 -3.159 1.986) 4.303 16.942 ( -0.238 1.920 1.997) 2.781 17.129 ( 0.431 2.774 -1.187) 3.048 17.265 ( 0.687 0.392 -7.114) 7.157 17.410 ( 0.038 -0.226 -0.104) 0.252 17.421 ( -0.250 -0.515 -0.085) 0.579 17.804 ( -7.409 -7.424 6.510) 12.345 18.218 ( -0.503 -3.583 -4.755) 5.975 ======================= Grid point 123 (23/42) ======================= q-point: ( 0.30 0.10 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.284 ( 8.802 7.121 4.492) 12.180 1.376 ( 5.369 13.073 2.550) 14.361 1.656 ( 0.575 8.671 -4.737) 9.897 1.834 ( 5.764 3.379 -5.578) 8.703 1.916 ( -0.045 6.746 0.064) 6.747 1.996 ( -1.594 3.105 -2.378) 4.223 2.168 ( -0.027 -0.472 -3.276) 3.310 2.251 ( 6.157 1.815 2.691) 6.960 2.381 ( 1.594 1.942 0.374) 2.540 2.402 ( 1.289 1.414 -1.422) 2.384 2.481 ( 10.760 7.100 3.445) 13.344 2.546 ( 0.091 1.374 2.248) 2.637 2.620 ( 3.364 0.381 3.645) 4.975 2.704 ( 1.539 -0.711 0.449) 1.754 2.904 ( -0.987 -3.931 -0.407) 4.073 2.985 ( 1.309 -4.359 -2.044) 4.989 3.059 ( -3.159 0.804 -0.372) 3.281 3.215 ( -0.570 -0.831 -2.642) 2.828 3.560 ( -0.131 -0.168 2.784) 2.792 3.706 ( 0.992 0.143 -0.836) 1.305 3.865 ( -1.433 3.507 1.117) 3.950 3.898 ( 1.045 -0.741 0.178) 1.293 4.239 ( -3.044 1.427 3.484) 4.841 4.605 ( -2.079 -6.482 -4.085) 7.939 5.747 ( -2.533 0.622 2.358) 3.516 5.913 ( 2.569 -1.785 0.019) 3.128 5.997 ( -1.344 1.362 -1.432) 2.390 6.068 ( 0.914 -0.590 -1.644) 1.971 6.352 ( 2.584 2.913 0.616) 3.942 6.423 ( 1.705 2.302 -0.894) 3.001 8.801 ( -0.775 -0.626 0.159) 1.009 8.856 ( -1.005 -1.053 -1.435) 2.044 9.069 ( -2.601 0.281 0.851) 2.751 9.140 ( -2.600 -0.216 -0.634) 2.685 9.273 ( 3.693 -2.812 0.996) 4.747 9.345 ( 3.428 -3.543 -0.007) 4.930 9.716 ( 1.228 -0.889 1.888) 2.422 9.868 ( -0.248 3.957 0.028) 3.965 9.943 ( -1.810 6.137 -0.310) 6.406 10.077 ( -1.691 0.056 -3.350) 3.753 10.469 ( 2.305 0.424 2.757) 3.618 10.630 ( -0.177 -2.468 -1.024) 2.678 13.644 ( -2.876 4.281 2.188) 5.603 13.845 ( 0.375 1.877 -1.974) 2.750 14.156 ( 5.586 2.586 2.591) 6.679 14.299 ( 8.993 0.998 0.052) 9.048 16.773 ( -1.043 -1.732 0.426) 2.066 16.954 ( -0.913 2.357 1.667) 3.028 17.140 ( -3.653 0.162 -4.119) 5.508 17.211 ( -4.107 0.605 -4.987) 6.489 17.405 ( -0.241 -0.422 -0.337) 0.591 17.414 ( -0.213 -0.578 -0.667) 0.908 17.695 ( 0.392 -1.970 9.393) 9.606 18.173 ( 0.391 -5.145 -4.108) 6.595 ======================= Grid point 124 (24/42) ======================= q-point: ( 0.40 0.10 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.458 ( 3.612 4.046 2.938) 6.168 1.543 ( 0.089 9.948 1.806) 10.111 1.710 ( -1.762 3.988 -5.230) 6.809 1.914 ( -0.110 2.847 -6.177) 6.803 1.971 ( -1.349 6.336 0.446) 6.493 2.003 ( -2.537 4.577 -1.243) 5.379 2.152 ( 0.321 -0.652 -1.126) 1.340 2.334 ( 1.900 -1.108 1.814) 2.851 2.379 ( 0.162 0.472 0.738) 0.891 2.402 ( -0.868 -0.551 -0.135) 1.037 2.525 ( -1.397 0.733 1.821) 2.409 2.595 ( -0.260 -0.247 -0.270) 0.449 2.743 ( 7.005 0.583 2.951) 7.623 2.781 ( 3.734 -0.510 2.688) 4.630 2.873 ( 1.748 -4.111 -0.158) 4.469 2.972 ( 3.124 -6.237 -3.756) 7.923 3.048 ( -1.337 3.473 0.174) 3.725 3.200 ( -1.186 0.918 -2.572) 2.977 3.559 ( 0.018 -0.002 2.386) 2.386 3.717 ( 0.263 -0.117 -0.685) 0.743 3.874 ( -2.459 4.971 1.157) 5.665 3.900 ( 0.958 -2.054 -0.293) 2.285 4.205 ( -2.019 1.482 4.151) 4.848 4.529 ( 0.298 -4.884 -2.903) 5.690 5.719 ( -1.741 1.498 2.578) 3.453 5.938 ( 1.436 -0.592 -1.500) 2.159 5.983 ( -0.142 -1.103 -0.074) 1.115 6.075 ( 0.232 0.025 -1.605) 1.622 6.407 ( 0.764 1.790 0.359) 1.979 6.459 ( 0.317 1.229 -0.713) 1.456 8.796 ( 0.077 0.248 0.080) 0.271 8.832 ( -0.581 -0.631 -0.780) 1.159 9.040 ( -1.221 0.608 0.821) 1.592 9.105 ( -1.224 0.242 -0.554) 1.365 9.300 ( 2.769 -3.334 1.243) 4.509 9.361 ( 3.160 -4.777 0.152) 5.730 9.734 ( 1.465 -0.843 0.346) 1.725 9.888 ( 0.487 -0.444 -2.078) 2.180 9.951 ( -4.483 7.267 0.756) 8.572 10.060 ( -3.051 4.930 -1.618) 6.020 10.507 ( 2.066 -1.168 1.702) 2.921 10.605 ( 0.640 -2.831 -0.395) 2.929 13.638 ( -2.842 4.620 2.399) 5.931 13.861 ( -1.370 3.178 -2.336) 4.176 14.245 ( 3.999 -2.168 3.106) 5.508 14.423 ( 5.512 -2.657 -0.524) 6.141 16.766 ( 0.907 -0.063 -1.578) 1.821 16.949 ( -0.670 -1.397 -2.464) 2.911 17.018 ( -6.395 2.533 -0.507) 6.897 17.205 ( -2.958 5.940 -1.389) 6.779 17.399 ( -0.027 -0.248 -0.182) 0.308 17.405 ( -0.257 -0.076 -0.266) 0.378 17.715 ( 2.884 -2.566 7.133) 8.111 18.136 ( 1.954 -5.599 -3.351) 6.812 ======================= Grid point 132 (25/42) ======================= q-point: ( 0.20 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.240 ( 5.895 10.210 4.619) 12.662 1.408 ( 8.149 14.115 2.518) 16.492 1.743 ( 5.894 10.208 -5.406) 12.968 1.757 ( 2.353 4.076 -4.153) 6.277 1.974 ( 4.028 6.976 -0.742) 8.090 2.035 ( 0.560 0.970 -2.676) 2.901 2.167 ( 3.759 6.511 2.075) 7.800 2.183 ( -0.507 -0.878 -3.420) 3.567 2.361 ( 6.889 11.932 3.646) 14.253 2.388 ( 0.430 0.745 1.468) 1.702 2.442 ( 2.491 4.314 -1.274) 5.142 2.543 ( 2.742 4.749 3.093) 6.296 2.586 ( -0.674 -1.168 2.911) 3.208 2.691 ( -1.403 -2.431 -0.904) 2.949 2.902 ( -2.791 -4.834 -1.287) 5.729 2.929 ( -1.936 -3.353 -2.128) 4.418 3.154 ( -0.421 -0.729 0.513) 0.985 3.157 ( -1.081 -1.872 1.584) 2.680 3.573 ( 0.462 0.799 0.953) 1.327 3.695 ( 0.447 0.775 -2.231) 2.404 3.859 ( -0.599 -1.037 0.961) 1.536 3.921 ( 1.829 3.167 1.391) 3.913 4.287 ( 0.038 0.066 2.082) 2.084 4.578 ( -4.055 -7.024 -3.545) 8.851 5.788 ( -0.073 -0.126 2.133) 2.138 5.865 ( -0.237 -0.411 0.757) 0.893 6.033 ( -0.824 -1.427 -1.396) 2.160 6.040 ( 0.879 1.523 -2.035) 2.689 6.344 ( 2.169 3.758 0.628) 4.384 6.420 ( 1.641 2.842 -1.004) 3.432 8.805 ( -0.633 -1.097 0.128) 1.273 8.859 ( -0.746 -1.292 -1.566) 2.163 9.115 ( -0.749 -1.298 0.719) 1.662 9.176 ( -0.865 -1.498 -0.558) 1.818 9.200 ( -0.309 -0.535 1.143) 1.299 9.278 ( -0.746 -1.293 0.217) 1.509 9.702 ( -0.001 -0.003 1.836) 1.836 9.889 ( 1.034 1.791 -1.110) 2.347 10.013 ( 3.500 6.062 0.170) 7.001 10.082 ( 0.104 0.181 -2.797) 2.805 10.450 ( 0.416 0.721 2.872) 2.991 10.614 ( -1.476 -2.556 -1.148) 3.167 13.726 ( 1.879 3.255 1.416) 4.016 13.826 ( 1.275 2.209 -0.043) 2.551 14.158 ( 3.404 5.897 0.195) 6.812 14.172 ( 1.325 2.294 1.300) 2.951 16.773 ( -1.201 -2.080 0.413) 2.437 16.975 ( 0.454 0.787 0.444) 1.011 17.207 ( 2.614 4.527 -0.240) 5.233 17.231 ( -1.915 -3.316 -7.413) 8.344 17.402 ( -0.311 -0.538 -0.449) 0.767 17.410 ( -0.260 -0.451 0.006) 0.520 17.688 ( -2.169 -3.757 8.779) 9.793 18.130 ( -2.821 -4.885 -4.262) 7.070 ======================= Grid point 133 (26/42) ======================= q-point: ( 0.30 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.432 ( 5.410 7.555 2.868) 9.725 1.641 ( 2.951 11.753 0.215) 12.120 1.787 ( -2.326 2.471 -3.474) 4.856 1.940 ( 4.391 7.767 -5.738) 10.608 2.057 ( -0.284 5.580 0.177) 5.590 2.091 ( -0.031 7.152 -0.066) 7.153 2.153 ( -0.995 -0.389 -2.287) 2.525 2.277 ( 3.842 0.958 1.581) 4.263 2.381 ( -0.612 -1.019 1.992) 2.319 2.428 ( -1.916 0.701 -3.010) 3.636 2.550 ( 0.290 0.394 1.790) 1.855 2.592 ( 0.774 2.100 0.890) 2.409 2.637 ( 4.503 1.204 1.913) 5.039 2.686 ( 4.510 -1.670 0.798) 4.875 2.826 ( -0.995 -3.444 0.745) 3.661 2.877 ( 0.705 -4.758 -2.351) 5.354 3.110 ( -2.345 2.559 1.584) 3.815 3.177 ( 2.213 -2.216 1.782) 3.604 3.588 ( -0.784 2.462 -1.022) 2.778 3.708 ( 0.502 -0.105 -2.675) 2.724 3.843 ( 0.880 -2.334 1.180) 2.759 3.972 ( -0.640 4.680 0.356) 4.737 4.266 ( -2.672 1.040 2.588) 3.862 4.461 ( -0.534 -7.262 -1.187) 7.378 5.777 ( -2.138 2.235 2.246) 3.823 5.883 ( 2.885 -1.113 0.467) 3.127 5.989 ( -1.779 -2.159 -0.737) 2.893 6.069 ( 0.793 0.783 -2.223) 2.487 6.411 ( 1.496 2.875 0.267) 3.252 6.465 ( 0.737 1.658 -0.851) 2.004 8.797 ( 0.057 0.210 0.088) 0.235 8.836 ( -0.653 -0.918 -0.935) 1.464 9.079 ( -2.226 0.543 0.800) 2.426 9.138 ( -2.007 -0.117 -0.410) 2.052 9.211 ( 2.739 -2.768 1.196) 4.073 9.264 ( 1.821 -4.028 0.639) 4.466 9.716 ( 0.935 0.853 -0.105) 1.270 9.879 ( -1.172 -2.323 -3.063) 4.019 10.092 ( -1.934 7.519 0.420) 7.775 10.141 ( 1.561 6.173 -0.496) 6.387 10.458 ( 1.065 -1.581 1.931) 2.713 10.559 ( -0.405 -4.507 -0.505) 4.553 13.762 ( -3.336 7.134 1.906) 8.103 13.898 ( 2.800 3.128 -0.577) 4.238 14.170 ( -0.027 -1.478 1.849) 2.367 14.281 ( 6.459 -2.247 -0.635) 6.868 16.755 ( 0.352 0.087 -1.414) 1.460 16.946 ( -2.100 -3.787 -4.133) 5.987 17.168 ( -4.479 4.652 0.164) 6.460 17.303 ( 0.688 6.576 -0.249) 6.617 17.395 ( 0.097 -0.524 -0.236) 0.582 17.407 ( 0.310 0.264 0.184) 0.447 17.643 ( 0.530 -3.369 7.019) 7.804 18.036 ( -0.017 -8.086 -3.806) 8.937 ======================= Grid point 134 (27/42) ======================= q-point: ( 0.40 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.536 ( -2.000 3.463 1.901) 4.428 1.733 ( 0.493 -0.855 -4.229) 4.342 1.751 ( -5.377 9.314 1.172) 10.818 2.019 ( -3.729 6.458 -6.041) 9.597 2.116 ( -3.054 5.290 2.017) 6.433 2.119 ( -3.918 6.785 1.284) 7.940 2.138 ( -0.117 0.202 -3.570) 3.578 2.304 ( 1.050 -1.819 0.880) 2.278 2.381 ( 0.791 -1.370 2.736) 3.160 2.397 ( -0.950 1.645 -3.228) 3.745 2.542 ( -0.485 0.841 1.066) 1.442 2.592 ( 0.074 -0.129 -0.898) 0.910 2.701 ( 2.345 -4.061 1.724) 4.996 2.733 ( 2.669 -4.623 1.122) 5.455 2.796 ( 1.165 -2.017 1.387) 2.711 2.860 ( 2.535 -4.391 -1.779) 5.374 3.106 ( -1.187 2.055 1.154) 2.639 3.186 ( 1.093 -1.893 2.298) 3.171 3.593 ( -1.699 2.943 -2.196) 4.046 3.711 ( 0.363 -0.628 -2.128) 2.248 3.841 ( 1.549 -2.683 0.942) 3.238 3.990 ( -2.947 5.105 -0.534) 5.918 4.242 ( -1.186 2.055 3.872) 4.541 4.421 ( 3.161 -5.476 -0.646) 6.356 5.768 ( -1.850 3.205 2.321) 4.368 5.928 ( 0.619 -1.073 -0.951) 1.561 5.937 ( 1.406 -2.436 0.832) 2.933 6.080 ( -0.184 0.318 -2.317) 2.346 6.442 ( -0.882 1.527 0.039) 1.764 6.478 ( -0.341 0.590 -0.710) 0.984 8.802 ( -0.183 0.316 -0.065) 0.371 8.822 ( 0.175 -0.303 -0.521) 0.627 9.062 ( -0.852 1.476 0.826) 1.894 9.118 ( -0.564 0.976 -0.322) 1.172 9.224 ( 2.118 -3.669 1.252) 4.418 9.258 ( 2.734 -4.736 0.730) 5.517 9.736 ( -0.402 0.697 -1.069) 1.338 9.846 ( 1.355 -2.346 -3.217) 4.206 10.115 ( -4.478 7.756 1.022) 9.014 10.192 ( -4.087 7.078 -0.490) 8.188 10.459 ( 1.932 -3.346 1.438) 4.123 10.528 ( 2.658 -4.604 -0.172) 5.319 13.767 ( -4.527 7.841 2.209) 9.319 13.946 ( -2.608 4.517 -1.398) 5.400 14.157 ( 3.421 -5.926 2.671) 7.345 14.328 ( 3.481 -6.029 -1.120) 7.051 16.770 ( -0.273 0.472 -2.686) 2.741 16.887 ( 1.621 -2.808 -4.997) 5.956 17.158 ( -4.909 8.502 3.231) 10.336 17.340 ( -3.191 5.528 -0.353) 6.392 17.393 ( 0.175 -0.304 -0.151) 0.382 17.420 ( -1.573 2.725 0.487) 3.184 17.630 ( 3.094 -5.359 5.740) 8.440 17.990 ( 4.742 -8.213 -3.601) 10.144 ======================= Grid point 144 (28/42) ======================= q-point: ( 0.30 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.578 ( 3.706 6.419 0.860) 7.462 1.713 ( -2.057 -3.563 -2.656) 4.897 1.864 ( 2.636 4.566 1.590) 5.506 2.084 ( 3.035 5.256 -5.134) 7.950 2.138 ( -0.393 -0.680 -4.202) 4.275 2.181 ( 3.827 6.629 3.493) 8.414 2.217 ( 1.837 3.181 -3.130) 4.827 2.286 ( -0.391 -0.678 1.273) 1.494 2.334 ( -1.910 -3.309 2.731) 4.696 2.443 ( 0.428 0.741 -2.030) 2.203 2.557 ( 0.643 1.113 0.276) 1.315 2.598 ( -0.806 -1.397 -2.145) 2.684 2.635 ( -0.849 -1.470 1.337) 2.161 2.654 ( -0.179 -0.311 0.412) 0.547 2.788 ( -0.318 -0.550 2.273) 2.361 2.808 ( -1.086 -1.881 0.162) 2.178 3.137 ( 0.003 0.005 2.008) 2.008 3.150 ( -0.111 -0.193 3.345) 3.352 3.639 ( 1.297 2.247 -3.375) 4.257 3.694 ( -0.741 -1.284 -4.113) 4.372 3.811 ( -0.425 -0.735 2.503) 2.643 4.048 ( 1.416 2.452 -1.947) 3.436 4.280 ( 0.275 0.477 2.889) 2.941 4.342 ( -2.234 -3.870 1.845) 4.835 5.824 ( 0.992 1.718 2.301) 3.038 5.877 ( 0.605 1.048 0.468) 1.297 5.930 ( -1.898 -3.287 0.009) 3.796 6.084 ( 0.263 0.455 -2.664) 2.716 6.460 ( 1.007 1.745 -0.171) 2.022 6.483 ( 0.030 0.052 -0.640) 0.642 8.806 ( 0.307 0.532 -0.113) 0.625 8.820 ( -0.371 -0.642 -0.467) 0.876 9.085 ( 0.011 0.019 0.793) 0.794 9.134 ( -0.052 -0.091 -0.216) 0.240 9.178 ( -0.245 -0.424 1.167) 1.266 9.200 ( -1.193 -2.066 1.015) 2.592 9.748 ( 1.239 2.146 -1.727) 3.020 9.817 ( -1.803 -3.122 -3.035) 4.713 10.214 ( 2.387 4.135 0.778) 4.838 10.284 ( 3.967 6.872 -0.237) 7.939 10.413 ( -1.416 -2.453 1.372) 3.147 10.455 ( -3.084 -5.341 -0.039) 6.168 13.906 ( 3.231 5.596 1.945) 6.749 13.963 ( 2.310 4.001 0.940) 4.715 14.089 ( -3.571 -6.185 1.464) 7.290 14.241 ( -0.685 -1.186 -2.130) 2.532 16.778 ( 1.192 2.065 -3.107) 3.917 16.856 ( -2.362 -4.091 -4.776) 6.718 17.275 ( 2.496 4.322 4.037) 6.419 17.380 ( 0.256 0.443 -0.568) 0.764 17.385 ( -0.191 -0.331 -0.164) 0.415 17.478 ( 3.518 6.094 2.671) 7.527 17.567 ( -2.099 -3.636 4.467) 6.131 17.877 ( -3.591 -6.219 -4.747) 8.609 ======================= Grid point 218 (29/42) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.763 ( 0.000 0.000 15.749) 15.749 0.763 ( 0.000 -0.000 15.749) 15.749 1.060 ( 0.000 -0.000 -11.795) 11.795 1.060 ( 0.000 0.000 -11.795) 11.795 1.448 ( 0.000 0.000 31.609) 31.609 1.811 ( 0.000 0.000 7.401) 7.401 1.862 ( 0.000 0.000 4.920) 4.920 1.862 ( 0.000 0.000 4.920) 4.920 1.962 ( 0.000 -0.000 -4.191) 4.191 1.962 ( 0.000 -0.000 -4.191) 4.191 1.969 ( 0.000 0.000 -6.921) 6.921 2.076 ( 0.000 0.000 -26.857) 26.857 3.112 ( 0.000 0.000 3.567) 3.567 3.112 ( 0.000 0.000 3.567) 3.567 3.130 ( 0.000 0.000 0.204) 0.204 3.134 ( 0.000 -0.000 -0.143) 0.143 3.186 ( -0.000 0.000 -3.179) 3.179 3.186 ( 0.000 -0.000 -3.179) 3.179 3.810 ( 0.000 -0.000 0.057) 0.057 3.810 ( 0.000 -0.000 0.057) 0.057 3.812 ( 0.000 -0.000 -0.165) 0.165 3.812 ( 0.000 -0.000 -0.165) 0.165 4.268 ( 0.000 -0.000 9.279) 9.279 4.439 ( 0.000 0.000 -6.576) 6.576 5.900 ( 0.000 0.000 2.853) 2.853 5.900 ( 0.000 -0.000 2.853) 2.853 5.964 ( -0.000 0.000 -2.945) 2.945 5.964 ( -0.000 -0.000 -2.945) 2.945 6.154 ( 0.000 0.000 1.882) 1.882 6.194 ( 0.000 -0.000 -1.800) 1.800 9.098 ( 0.000 -0.000 0.672) 0.672 9.113 ( 0.000 -0.000 -0.727) 0.727 9.215 ( -0.000 0.000 1.284) 1.284 9.215 ( 0.000 -0.000 1.284) 1.284 9.244 ( 0.000 0.000 -1.315) 1.315 9.244 ( 0.000 -0.000 -1.315) 1.315 9.742 ( 0.000 0.000 0.906) 0.906 9.742 ( 0.000 0.000 0.906) 0.906 9.762 ( 0.000 -0.000 -0.835) 0.835 9.762 ( 0.000 0.000 -0.835) 0.835 10.516 ( 0.000 -0.000 0.936) 0.936 10.537 ( 0.000 0.000 -0.957) 0.957 13.684 ( 0.000 -0.000 3.240) 3.240 13.684 ( 0.000 0.000 3.240) 3.240 13.757 ( -0.000 -0.000 -3.337) 3.337 13.757 ( 0.000 -0.000 -3.337) 3.337 16.966 ( 0.000 -0.000 2.823) 2.823 16.966 ( -0.000 -0.000 2.823) 2.823 17.027 ( 0.000 0.000 -2.727) 2.727 17.027 ( 0.000 0.000 -2.727) 2.727 17.431 ( 0.000 0.000 0.265) 0.265 17.436 ( 0.000 -0.000 -0.212) 0.212 18.300 ( 0.000 -0.000 0.992) 0.992 18.322 ( 0.000 0.000 -1.052) 1.052 ======================= Grid point 219 (30/42) ======================= q-point: ( 0.10 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.850 ( 6.994 4.038 13.586) 15.805 0.894 ( 9.239 5.334 14.735) 18.192 1.115 ( 4.557 2.631 -10.805) 12.018 1.178 ( 8.809 5.086 -11.351) 15.241 1.578 ( 11.025 6.365 25.947) 28.902 1.787 ( -0.413 -0.239 5.334) 5.355 1.906 ( -1.279 -0.739 -4.336) 4.580 1.932 ( 5.892 3.402 4.366) 8.084 1.960 ( 5.999 3.464 4.654) 8.346 2.023 ( 4.717 2.723 -4.580) 7.116 2.072 ( 5.661 3.268 -4.681) 8.040 2.117 ( 3.860 2.229 -22.738) 23.171 2.945 ( -8.785 -5.072 2.439) 10.433 2.963 ( -7.137 -4.121 0.416) 8.252 3.096 ( -1.312 -0.757 3.273) 3.607 3.164 ( -1.768 -1.021 -2.906) 3.551 3.213 ( 0.763 0.440 1.549) 1.782 3.260 ( 0.199 0.115 -2.852) 2.861 3.741 ( -4.071 -2.350 1.945) 5.087 3.760 ( -2.973 -1.717 0.026) 3.433 3.818 ( 0.551 0.318 0.321) 0.713 3.826 ( 1.126 0.650 -0.420) 1.366 4.314 ( 2.928 1.691 8.809) 9.436 4.509 ( 3.947 2.279 -9.667) 10.688 5.889 ( -0.954 -0.551 2.920) 3.121 5.910 ( 0.814 0.470 2.850) 3.001 5.954 ( -0.826 -0.477 -2.982) 3.131 5.975 ( 0.851 0.491 -3.011) 3.167 6.178 ( 2.049 1.183 1.844) 3.000 6.218 ( 1.995 1.152 -1.803) 2.925 9.006 ( -5.711 -3.297 0.946) 6.662 9.025 ( -5.944 -3.432 -0.809) 6.911 9.197 ( -1.512 -0.873 1.321) 2.189 9.226 ( -1.467 -0.847 -1.334) 2.157 9.229 ( 1.247 0.720 1.322) 1.955 9.259 ( 1.325 0.765 -1.451) 2.109 9.755 ( 0.989 0.571 0.977) 1.502 9.775 ( 1.131 0.653 -0.920) 1.598 9.808 ( 3.572 2.062 2.501) 4.823 9.853 ( 5.934 3.426 -1.777) 7.078 10.510 ( -0.397 -0.229 1.806) 1.864 10.556 ( 1.407 0.812 -2.613) 3.077 13.682 ( -0.176 -0.101 3.341) 3.347 13.757 ( 0.004 0.003 -3.436) 3.436 13.757 ( 6.017 3.474 3.606) 7.828 13.837 ( 6.257 3.612 -3.542) 8.046 16.968 ( 0.222 0.128 2.919) 2.930 16.985 ( 0.971 0.561 3.495) 3.670 17.032 ( 0.395 0.228 -2.820) 2.856 17.063 ( 2.593 1.497 -3.504) 4.609 17.428 ( -0.267 -0.154 0.296) 0.428 17.434 ( -0.233 -0.135 -0.242) 0.362 18.217 ( -6.538 -3.775 1.592) 7.716 18.254 ( -4.792 -2.766 -1.881) 5.844 ======================= Grid point 220 (31/42) ======================= q-point: ( 0.20 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.052 ( 9.690 5.594 9.604) 14.746 1.118 ( 9.659 5.577 13.578) 17.572 1.252 ( 6.740 3.891 -8.585) 11.588 1.396 ( 9.090 5.248 -11.446) 15.530 1.800 ( 1.327 0.766 3.263) 3.605 1.888 ( -0.188 -0.109 -4.449) 4.454 1.908 ( 15.155 8.750 13.740) 22.249 2.102 ( 7.195 4.154 1.557) 8.453 2.124 ( 7.569 4.370 5.137) 10.138 2.158 ( 7.687 4.438 -3.855) 9.677 2.219 ( 6.607 3.815 -3.385) 8.346 2.275 ( 9.600 5.542 -11.160) 15.729 2.777 ( -5.521 -3.188 3.251) 7.156 2.815 ( -5.385 -3.109 -0.484) 6.237 3.056 ( -2.063 -1.191 2.729) 3.622 3.114 ( -2.371 -1.369 -2.557) 3.746 3.146 ( -5.672 -3.274 1.381) 6.693 3.198 ( -4.550 -2.627 -3.421) 6.269 3.680 ( -1.251 -0.722 3.024) 3.352 3.714 ( -0.983 -0.568 -0.194) 1.152 3.833 ( 0.667 0.385 1.088) 1.332 3.857 ( 1.354 0.781 -1.079) 1.899 4.363 ( 0.935 0.540 8.184) 8.255 4.562 ( 0.370 0.213 -10.271) 10.280 5.859 ( -1.593 -0.920 3.209) 3.699 5.930 ( -1.210 -0.699 -3.229) 3.518 5.936 ( 1.387 0.801 2.670) 3.113 5.999 ( 1.154 0.666 -3.000) 3.283 6.243 ( 3.343 1.930 1.680) 4.210 6.280 ( 3.143 1.815 -1.705) 4.010 8.895 ( -3.839 -2.217 -0.073) 4.434 8.900 ( -4.037 -2.331 -0.453) 4.683 9.152 ( -2.222 -1.283 1.377) 2.912 9.182 ( -2.211 -1.277 -1.350) 2.888 9.269 ( 2.106 1.216 1.370) 2.791 9.301 ( 2.163 1.249 -1.514) 2.921 9.784 ( 1.411 0.815 1.155) 1.997 9.809 ( 1.630 0.941 -1.133) 2.197 9.856 ( 0.580 0.335 5.399) 5.440 9.962 ( 2.756 1.591 -4.517) 5.525 10.509 ( 0.472 0.273 3.598) 3.639 10.589 ( 1.170 0.676 -3.794) 4.027 13.677 ( -0.287 -0.165 3.585) 3.601 13.757 ( -0.024 -0.014 -3.678) 3.678 13.940 ( 9.088 5.247 3.795) 11.159 14.015 ( 8.635 4.985 -2.803) 10.357 16.975 ( 0.362 0.209 3.164) 3.191 16.976 ( -2.124 -1.226 5.669) 6.177 17.044 ( 0.630 0.364 -3.055) 3.141 17.109 ( 0.506 0.292 -6.402) 6.429 17.420 ( -0.422 -0.243 0.283) 0.563 17.425 ( -0.478 -0.276 -0.227) 0.597 18.045 ( -7.082 -4.089 4.842) 9.503 18.153 ( -3.351 -1.935 -5.223) 6.500 ======================= Grid point 221 (32/42) ======================= q-point: ( 0.30 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.270 ( 8.638 4.987 5.994) 11.637 1.336 ( 8.998 5.195 10.794) 14.982 1.406 ( 6.126 3.537 -6.340) 9.499 1.581 ( 6.802 3.927 -11.231) 13.705 1.841 ( 2.111 1.219 1.472) 2.847 1.894 ( 0.644 0.372 -3.210) 3.295 2.140 ( 4.397 2.539 3.442) 6.135 2.237 ( 4.424 2.554 -4.673) 6.923 2.289 ( 6.306 3.641 4.356) 8.485 2.358 ( 4.961 2.864 -1.892) 6.033 2.419 ( 13.119 7.574 4.981) 15.946 2.510 ( 8.290 4.786 -2.759) 9.962 2.694 ( -0.897 -0.518 2.685) 2.878 2.726 ( -1.637 -0.945 -0.231) 1.904 3.009 ( -5.226 -3.017 1.819) 6.303 3.011 ( -1.512 -0.873 2.192) 2.802 3.063 ( -1.827 -1.055 -2.548) 3.308 3.086 ( -4.448 -2.568 -5.319) 7.395 3.664 ( -0.349 -0.201 3.019) 3.046 3.704 ( -0.082 -0.048 -0.746) 0.752 3.846 ( 0.415 0.240 1.796) 1.859 3.883 ( 0.848 0.490 -1.588) 1.866 4.358 ( -1.139 -0.658 7.716) 7.828 4.537 ( -2.138 -1.235 -8.569) 8.917 5.820 ( -1.659 -0.958 3.707) 4.173 5.901 ( -1.167 -0.674 -3.692) 3.931 5.970 ( 1.453 0.839 2.159) 2.734 6.024 ( 0.887 0.512 -2.642) 2.833 6.324 ( 3.425 1.977 1.379) 4.188 6.355 ( 3.110 1.795 -1.450) 3.872 8.826 ( -1.875 -1.082 0.441) 2.209 8.843 ( -1.494 -0.862 -1.185) 2.093 9.101 ( -2.025 -1.169 1.364) 2.707 9.130 ( -2.101 -1.213 -1.297) 2.751 9.320 ( 2.136 1.233 1.457) 2.865 9.353 ( 2.126 1.227 -1.467) 2.860 9.815 ( 1.253 0.724 1.373) 1.995 9.846 ( 1.469 0.848 -1.386) 2.190 9.849 ( -0.763 -0.440 5.870) 5.936 9.978 ( -1.066 -0.615 -5.939) 6.065 10.532 ( 1.321 0.763 3.877) 4.166 10.607 ( 0.432 0.249 -3.065) 3.105 13.670 ( -0.293 -0.169 3.857) 3.872 13.756 ( -0.059 -0.034 -3.946) 3.947 14.151 ( 8.656 4.997 3.801) 10.693 14.219 ( 8.589 4.959 -2.153) 10.149 16.895 ( -4.338 -2.504 5.995) 7.812 16.984 ( 0.364 0.210 3.456) 3.481 17.059 ( -4.692 -2.709 -8.881) 10.403 17.059 ( 0.564 0.326 -3.395) 3.457 17.409 ( -0.471 -0.272 0.116) 0.556 17.413 ( -0.529 -0.305 -0.264) 0.665 17.933 ( -2.268 -1.309 8.672) 9.059 18.103 ( -1.144 -0.661 -7.179) 7.300 ======================= Grid point 222 (33/42) ======================= q-point: ( 0.40 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.432 ( 4.978 2.874 3.234) 6.596 1.519 ( 3.448 1.991 -4.895) 6.310 1.522 ( 6.581 3.799 7.567) 10.724 1.705 ( 3.603 2.080 -9.267) 10.159 1.890 ( 1.852 1.069 0.427) 2.181 1.913 ( 0.800 0.462 -1.718) 1.951 2.186 ( 0.511 0.295 3.660) 3.707 2.288 ( 0.298 0.172 -5.158) 5.170 2.402 ( 3.295 1.902 3.069) 4.888 2.435 ( 1.661 0.959 0.076) 1.919 2.564 ( -0.675 -0.390 1.806) 1.967 2.590 ( 0.579 0.334 -0.565) 0.875 2.777 ( 6.737 3.889 3.642) 8.589 2.805 ( 5.473 3.160 0.993) 6.397 2.929 ( -1.334 -0.770 1.328) 2.034 2.994 ( -0.046 -0.026 1.191) 1.192 3.013 ( -1.763 -1.018 -6.301) 6.622 3.033 ( -0.842 -0.486 -2.337) 2.531 3.661 ( 0.106 0.061 3.070) 3.072 3.705 ( 0.137 0.079 -1.163) 1.174 3.852 ( 0.124 0.071 2.190) 2.195 3.895 ( 0.281 0.162 -1.811) 1.840 4.324 ( -1.429 -0.825 7.220) 7.407 4.481 ( -2.302 -1.329 -6.929) 7.421 5.787 ( -1.062 -0.613 4.179) 4.355 5.879 ( -0.724 -0.418 -4.132) 4.216 5.999 ( 0.963 0.556 1.484) 1.854 6.039 ( 0.381 0.220 -2.042) 2.089 6.391 ( 2.194 1.267 1.022) 2.732 6.415 ( 1.894 1.093 -1.120) 2.457 8.802 ( -0.365 -0.211 0.578) 0.715 8.820 ( -0.580 -0.335 -1.090) 1.280 9.063 ( -1.170 -0.676 1.270) 1.854 9.090 ( -1.280 -0.739 -1.175) 1.888 9.362 ( 1.368 0.790 1.563) 2.222 9.393 ( 1.242 0.717 -1.231) 1.890 9.835 ( -0.323 -0.187 4.236) 4.252 9.839 ( 0.719 0.415 1.551) 1.759 9.873 ( 0.852 0.492 -1.587) 1.867 9.936 ( -1.987 -1.147 -5.030) 5.529 10.560 ( 1.019 0.588 2.706) 2.951 10.611 ( -0.046 -0.026 -1.881) 1.881 13.664 ( -0.186 -0.107 4.055) 4.061 13.755 ( -0.053 -0.030 -4.144) 4.144 14.319 ( 5.361 3.095 4.098) 7.424 14.391 ( 5.648 3.261 -2.323) 6.923 16.804 ( -2.938 -1.696 3.703) 5.022 16.927 ( -5.510 -3.181 -7.356) 9.726 16.991 ( 0.225 0.130 3.685) 3.694 17.071 ( 0.381 0.220 -3.553) 3.580 17.400 ( -0.267 -0.154 0.006) 0.308 17.403 ( -0.360 -0.208 -0.217) 0.469 17.920 ( 0.434 0.251 8.811) 8.825 18.088 ( -0.350 -0.202 -6.718) 6.731 ======================= Grid point 223 (34/42) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.491 ( 0.000 0.000 2.099) 2.099 1.560 ( 0.000 0.000 -4.437) 4.437 1.608 ( 0.000 0.000 5.673) 5.673 1.744 ( 0.000 0.000 -7.249) 7.249 1.918 ( -0.000 -0.000 -0.578) 0.578 1.919 ( 0.000 0.000 -0.292) 0.292 2.189 ( 0.000 0.000 3.377) 3.377 2.284 ( 0.000 0.000 -4.713) 4.713 2.444 ( -0.000 -0.000 1.820) 1.820 2.446 ( 0.000 0.000 1.649) 1.649 2.552 ( 0.000 0.000 2.332) 2.332 2.586 ( 0.000 0.000 -0.751) 0.751 2.852 ( 0.000 0.000 1.582) 1.582 2.868 ( 0.000 0.000 1.192) 1.192 2.942 ( 0.000 0.000 0.784) 0.784 2.993 ( 0.000 0.000 -5.178) 5.178 2.997 ( 0.000 0.000 0.435) 0.435 3.023 ( 0.000 0.000 -1.962) 1.962 3.664 ( 0.000 0.000 3.100) 3.100 3.707 ( 0.000 0.000 -1.084) 1.084 3.853 ( 0.000 0.000 2.299) 2.299 3.898 ( 0.000 0.000 -1.857) 1.857 4.306 ( 0.000 0.000 6.865) 6.865 4.450 ( 0.000 0.000 -6.234) 6.234 5.774 ( 0.000 0.000 4.372) 4.372 5.870 ( 0.000 0.000 -4.310) 4.310 6.011 ( 0.000 0.000 1.122) 1.122 6.043 ( 0.000 0.000 -1.699) 1.699 6.418 ( 0.000 0.000 0.831) 0.831 6.437 ( 0.000 0.000 -0.939) 0.939 8.800 ( 0.000 0.000 0.423) 0.423 8.813 ( 0.000 0.000 -0.783) 0.783 9.049 ( 0.000 0.000 1.207) 1.207 9.074 ( 0.000 0.000 -1.103) 1.103 9.379 ( 0.000 0.000 1.614) 1.614 9.408 ( 0.000 0.000 -1.036) 1.036 9.833 ( 0.000 0.000 2.842) 2.842 9.847 ( 0.000 0.000 1.619) 1.619 9.884 ( 0.000 0.000 -1.664) 1.664 9.908 ( 0.000 0.000 -3.996) 3.996 10.573 ( 0.000 0.000 1.973) 1.973 10.609 ( 0.000 0.000 -1.259) 1.259 13.662 ( 0.000 0.000 4.127) 4.127 13.754 ( 0.000 0.000 -4.215) 4.215 14.383 ( 0.000 0.000 4.296) 4.296 14.459 ( 0.000 0.000 -2.535) 2.535 16.771 ( 0.000 0.000 1.748) 1.748 16.853 ( 0.000 0.000 -5.362) 5.362 16.994 ( 0.000 0.000 3.771) 3.771 17.076 ( 0.000 0.000 -3.635) 3.635 17.397 ( 0.000 0.000 -0.057) 0.057 17.398 ( 0.000 0.000 -0.143) 0.143 17.929 ( 0.000 0.000 8.159) 8.159 18.084 ( 0.000 0.000 -6.141) 6.141 ======================= Grid point 230 (35/42) ======================= q-point: ( 0.10 0.10 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.009 ( 6.183 10.709 10.565) 16.264 1.047 ( 5.180 8.973 13.576) 17.078 1.228 ( 4.653 8.060 -8.759) 12.780 1.328 ( 5.052 8.751 -11.296) 15.156 1.775 ( 3.815 6.608 9.595) 12.259 1.838 ( 6.080 10.530 11.898) 17.012 1.901 ( 0.163 0.282 -5.458) 5.467 2.032 ( 3.308 5.730 2.250) 6.988 2.057 ( 3.936 6.818 4.585) 9.110 2.142 ( 4.433 7.678 -2.115) 9.114 2.171 ( 3.859 6.684 -6.775) 10.269 2.218 ( 4.449 7.706 -12.701) 15.508 2.814 ( -3.828 -6.630 3.325) 8.346 2.850 ( -3.487 -6.040 -0.320) 6.982 3.060 ( -1.744 -3.020 1.782) 3.916 3.097 ( -2.844 -4.926 -1.726) 5.945 3.212 ( -0.732 -1.268 0.689) 1.618 3.241 ( -1.372 -2.377 -2.097) 3.454 3.678 ( -1.812 -3.139 2.318) 4.303 3.702 ( -1.445 -2.504 -0.071) 2.892 3.844 ( 1.068 1.850 0.727) 2.257 3.854 ( 0.955 1.655 -0.242) 1.926 4.358 ( 1.065 1.844 7.924) 8.205 4.553 ( 0.585 1.012 -10.287) 10.353 5.874 ( -0.585 -1.014 2.957) 3.180 5.913 ( -0.203 -0.351 1.656) 1.705 5.952 ( 0.237 0.411 -1.961) 2.018 5.987 ( 0.440 0.762 -2.952) 3.081 6.223 ( 1.801 3.119 1.742) 4.001 6.261 ( 1.719 2.977 -1.758) 3.861 8.920 ( -2.421 -4.193 0.125) 4.844 8.927 ( -2.963 -5.132 -0.481) 5.946 9.187 ( -0.620 -1.074 1.187) 1.717 9.212 ( -0.575 -0.996 -0.793) 1.397 9.233 ( 0.157 0.272 1.086) 1.131 9.265 ( 0.331 0.574 -1.564) 1.699 9.786 ( 1.249 2.163 0.732) 2.603 9.794 ( 0.619 1.072 0.529) 1.346 9.859 ( 1.386 2.401 3.301) 4.311 9.937 ( 2.221 3.847 -3.510) 5.661 10.506 ( 0.031 0.054 3.097) 3.098 10.579 ( 0.662 1.147 -3.672) 3.903 13.692 ( 0.440 0.762 3.020) 3.145 13.755 ( 0.243 0.422 -2.259) 2.311 13.883 ( 4.609 7.982 2.746) 9.618 13.951 ( 4.204 7.281 -2.868) 8.883 16.972 ( -1.167 -2.022 4.155) 4.766 16.978 ( 0.355 0.616 2.659) 2.752 17.057 ( 1.083 1.876 -1.961) 2.922 17.101 ( 0.983 1.703 -5.048) 5.417 17.422 ( -0.229 -0.397 0.310) 0.554 17.428 ( -0.251 -0.435 -0.229) 0.552 18.092 ( -4.449 -7.706 3.364) 9.512 18.171 ( -2.648 -4.587 -4.000) 6.637 ======================= Grid point 231 (36/42) ======================= q-point: ( 0.20 0.10 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.223 ( 6.008 9.138 8.770) 14.018 1.252 ( 7.741 9.128 8.788) 14.849 1.403 ( 3.882 10.414 -6.136) 12.695 1.506 ( 6.917 5.507 -10.641) 13.835 1.848 ( 1.460 4.204 1.797) 4.799 1.915 ( -0.257 2.562 -4.050) 4.799 2.088 ( 5.585 6.906 4.807) 10.099 2.146 ( 5.883 1.825 -0.080) 6.160 2.249 ( 7.356 8.035 4.271) 11.701 2.303 ( 6.350 8.024 0.683) 10.255 2.318 ( 5.261 5.770 -1.196) 7.900 2.418 ( 8.378 8.157 -5.411) 12.885 2.705 ( -2.515 -3.672 2.919) 5.322 2.742 ( -2.817 -3.874 -0.654) 4.834 2.977 ( -2.573 -5.440 0.323) 6.026 2.998 ( -1.126 -6.766 -1.488) 7.018 3.150 ( -5.528 1.258 1.297) 5.816 3.189 ( -2.907 0.138 -2.223) 3.662 3.636 ( 0.270 -2.668 2.576) 3.718 3.675 ( 0.894 -2.285 -1.087) 2.684 3.875 ( -0.326 2.477 0.814) 2.628 3.883 ( 0.507 1.679 0.005) 1.754 4.372 ( -0.601 0.078 6.842) 6.869 4.541 ( -0.897 -2.353 -8.586) 8.948 5.847 ( -1.736 -0.246 3.172) 3.625 5.902 ( 0.056 -1.388 -0.875) 1.642 5.966 ( 0.197 1.489 -0.048) 1.503 6.006 ( 1.186 -0.080 -2.636) 2.891 6.296 ( 2.691 3.199 1.512) 4.446 6.330 ( 2.471 3.013 -1.601) 4.212 8.844 ( -2.039 -2.340 0.194) 3.110 8.856 ( -1.481 -1.861 -0.957) 2.563 9.144 ( -3.166 0.112 1.291) 3.421 9.171 ( -2.973 -0.115 -1.213) 3.213 9.260 ( 3.305 -1.684 1.536) 4.015 9.294 ( 3.162 -1.540 -1.494) 3.821 9.798 ( -0.170 -1.027 3.160) 3.327 9.831 ( 0.906 1.982 -0.188) 2.187 9.907 ( 0.097 4.675 1.970) 5.074 9.986 ( 0.665 1.071 -4.768) 4.932 10.516 ( 0.802 0.345 3.890) 3.987 10.595 ( 0.550 -0.245 -3.362) 3.416 13.704 ( -1.151 2.666 3.081) 4.233 13.769 ( 0.207 1.405 -2.775) 3.117 14.059 ( 6.885 6.120 2.886) 9.653 14.114 ( 7.438 4.455 -1.769) 8.849 16.906 ( -2.338 -4.497 5.092) 7.185 16.984 ( -0.204 -0.707 0.521) 0.902 17.087 ( -1.370 3.198 -2.364) 4.207 17.115 ( -0.422 1.146 -5.158) 5.301 17.412 ( -0.361 -0.458 0.211) 0.620 17.417 ( -0.392 -0.492 -0.209) 0.662 17.952 ( -3.437 -4.755 6.953) 9.097 18.095 ( -1.142 -3.645 -6.411) 7.463 ======================= Grid point 232 (37/42) ======================= q-point: ( 0.30 0.10 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.406 ( 5.663 6.540 5.933) 10.490 1.457 ( 4.903 8.692 4.452) 10.927 1.552 ( 1.453 9.310 -3.465) 10.039 1.665 ( 4.787 4.851 -9.272) 11.507 1.916 ( 0.353 5.923 0.380) 5.946 1.945 ( -0.364 4.495 -2.181) 5.009 2.169 ( 1.371 0.643 3.165) 3.509 2.257 ( 3.792 0.625 -3.701) 5.335 2.369 ( 2.465 2.745 2.081) 4.236 2.407 ( 2.367 1.451 -0.588) 2.838 2.555 ( 6.478 4.927 2.469) 8.505 2.577 ( 0.648 1.632 0.394) 1.800 2.685 ( 3.849 -0.533 2.340) 4.536 2.713 ( 5.498 -0.221 -0.063) 5.502 2.898 ( -0.299 -4.351 0.177) 4.365 2.926 ( 0.587 -6.087 -2.566) 6.632 3.082 ( -4.538 3.672 2.340) 6.289 3.147 ( -3.631 3.200 -3.443) 5.939 3.625 ( 1.307 -2.667 2.962) 4.194 3.678 ( 1.594 -1.837 -1.910) 3.092 3.886 ( -0.639 1.762 0.868) 2.066 3.900 ( -0.655 1.801 -0.286) 1.938 4.346 ( -1.688 -0.490 6.288) 6.529 4.488 ( -1.409 -3.377 -6.523) 7.480 5.814 ( -1.951 0.465 3.672) 4.184 5.888 ( -0.443 -0.449 -2.747) 2.819 5.985 ( 0.752 0.394 0.929) 1.259 6.024 ( 1.143 -0.479 -2.257) 2.575 6.371 ( 2.322 2.594 1.158) 3.669 6.398 ( 1.996 2.366 -1.315) 3.363 8.808 ( -0.678 -0.625 0.545) 1.071 8.826 ( -0.651 -0.719 -1.184) 1.530 9.093 ( -2.601 0.202 1.289) 2.909 9.120 ( -2.607 0.025 -1.160) 2.853 9.301 ( 3.734 -2.591 1.552) 4.802 9.333 ( 3.553 -2.771 -1.181) 4.658 9.776 ( 0.155 -2.634 3.461) 4.352 9.845 ( -0.084 -0.935 -2.471) 2.644 9.952 ( -1.872 7.077 1.393) 7.452 10.002 ( -1.364 4.128 -3.186) 5.390 10.536 ( 1.415 -0.579 3.137) 3.489 10.595 ( 0.590 -1.633 -2.267) 2.855 13.707 ( -2.125 3.816 3.560) 5.635 13.785 ( -1.021 2.987 -3.467) 4.689 14.224 ( 7.029 1.826 3.379) 8.010 14.283 ( 8.154 1.025 -1.805) 8.414 16.817 ( -2.342 -4.125 4.031) 6.225 16.932 ( -2.295 -5.269 -5.414) 7.896 17.074 ( -3.637 5.312 1.381) 6.584 17.135 ( -1.925 5.781 -3.229) 6.896 17.402 ( -0.280 -0.361 0.095) 0.467 17.406 ( -0.361 -0.330 -0.248) 0.548 17.889 ( 0.556 -3.324 8.566) 9.205 18.054 ( 0.874 -4.360 -6.777) 8.106 ======================= Grid point 233 (38/42) ======================= q-point: ( 0.40 0.10 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.528 ( 0.916 5.059 3.137) 6.022 1.586 ( 1.416 5.582 -0.561) 5.786 1.628 ( -1.436 5.578 1.189) 5.882 1.752 ( 0.303 3.463 -7.715) 8.462 1.971 ( -1.481 6.325 -0.070) 6.497 1.981 ( -2.163 6.077 -0.826) 6.503 2.180 ( 0.438 -0.618 3.741) 3.817 2.282 ( -0.095 -0.308 -5.026) 5.037 2.413 ( 1.858 -1.412 2.510) 3.427 2.436 ( 0.944 -0.407 0.727) 1.259 2.564 ( -0.943 0.075 1.470) 1.748 2.586 ( -0.381 -0.604 -0.662) 0.974 2.800 ( 5.819 -1.216 2.013) 6.276 2.820 ( 4.389 -1.817 0.471) 4.773 2.874 ( 1.631 -3.449 0.383) 3.834 2.898 ( 2.057 -4.525 -2.391) 5.516 3.068 ( -2.425 4.687 1.884) 5.603 3.129 ( -3.207 4.796 -3.557) 6.778 3.624 ( 1.689 -2.846 3.325) 4.691 3.686 ( 1.285 -1.722 -2.277) 3.131 3.892 ( -0.534 1.661 0.574) 1.836 3.900 ( -1.173 1.478 -0.024) 1.887 4.317 ( -1.119 0.181 5.913) 6.021 4.440 ( -0.294 -2.435 -5.230) 5.776 5.793 ( -1.362 1.208 4.057) 4.447 5.879 ( -0.582 0.508 -3.711) 3.791 5.997 ( 0.889 -0.884 1.302) 1.807 6.034 ( 0.644 -0.567 -2.022) 2.197 6.419 ( 0.687 1.463 0.805) 1.806 6.439 ( 0.522 1.252 -1.009) 1.690 8.800 ( -0.044 0.045 0.419) 0.423 8.814 ( -0.222 -0.253 -0.812) 0.879 9.063 ( -1.258 0.583 1.214) 1.843 9.088 ( -1.270 0.460 -1.055) 1.714 9.331 ( 2.919 -3.341 1.515) 4.688 9.356 ( 2.898 -3.840 -0.706) 4.863 9.760 ( 1.157 -2.665 2.183) 3.634 9.823 ( 0.631 -3.075 -3.444) 4.660 9.979 ( -3.827 8.100 1.717) 9.122 10.020 ( -3.401 7.109 -1.985) 8.127 10.550 ( 1.489 -1.736 2.062) 3.080 10.587 ( 1.023 -2.375 -1.315) 2.901 13.708 ( -2.515 4.356 3.884) 6.355 13.793 ( -1.989 3.845 -3.858) 5.799 14.325 ( 4.610 -2.583 3.938) 6.591 14.395 ( 5.196 -2.870 -2.335) 6.379 16.761 ( -0.341 -2.007 1.698) 2.651 16.841 ( -1.361 -3.997 -5.424) 6.874 17.072 ( -3.946 6.993 3.859) 8.908 17.153 ( -3.540 7.107 -3.364) 8.623 17.397 ( -0.057 -0.164 0.016) 0.174 17.399 ( -0.201 -0.038 -0.221) 0.301 17.883 ( 2.461 -4.035 7.895) 9.202 18.035 ( 2.370 -5.129 -6.063) 8.287 ======================= Grid point 241 (39/42) ======================= q-point: ( 0.20 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.380 ( 4.413 7.644 7.936) 11.870 1.475 ( 6.049 10.477 2.319) 12.318 1.620 ( 3.797 6.576 -6.711) 10.134 1.627 ( 5.986 10.368 -4.805) 12.900 1.951 ( 3.147 5.452 -0.594) 6.323 1.973 ( 1.733 3.002 -2.597) 4.332 2.171 ( 0.964 1.670 1.942) 2.737 2.208 ( 2.680 4.642 0.090) 5.361 2.366 ( 1.755 3.040 0.115) 3.512 2.392 ( 1.405 2.434 -1.036) 2.996 2.506 ( 5.457 9.453 4.488) 11.802 2.574 ( 3.732 6.463 -1.132) 7.549 2.642 ( -1.216 -2.107 2.057) 3.186 2.669 ( -1.758 -3.045 -0.827) 3.612 2.878 ( -2.178 -3.773 -0.563) 4.392 2.887 ( -2.246 -3.891 -1.414) 4.710 3.170 ( -0.108 -0.187 0.883) 0.909 3.180 ( 0.009 0.016 0.272) 0.273 3.600 ( -0.588 -1.018 1.600) 1.986 3.643 ( -0.436 -0.755 -2.407) 2.560 3.893 ( 0.064 0.111 1.999) 2.003 3.928 ( 1.058 1.832 -0.888) 2.294 4.362 ( -0.549 -0.951 4.878) 5.000 4.478 ( -2.001 -3.465 -5.496) 6.798 5.845 ( -0.059 -0.103 2.836) 2.838 5.880 ( -0.301 -0.521 0.038) 0.603 5.993 ( 0.545 0.945 -1.600) 1.936 5.997 ( -0.292 -0.505 -1.582) 1.686 6.364 ( 1.936 3.354 1.219) 4.060 6.393 ( 1.741 3.016 -1.431) 3.765 8.811 ( -0.572 -0.991 0.473) 1.238 8.828 ( -0.547 -0.947 -1.170) 1.602 9.136 ( -0.754 -1.305 1.116) 1.876 9.159 ( -0.811 -1.404 -0.995) 1.902 9.233 ( -0.216 -0.375 1.757) 1.809 9.267 ( -0.352 -0.610 -1.259) 1.442 9.763 ( -1.086 -1.881 3.687) 4.279 9.843 ( -0.728 -1.261 -3.271) 3.580 10.017 ( 3.277 5.677 0.241) 6.559 10.032 ( 2.183 3.781 -1.486) 4.612 10.517 ( -0.188 -0.325 3.151) 3.173 10.577 ( -0.874 -1.514 -2.330) 2.913 13.768 ( 1.832 3.173 2.276) 4.314 13.811 ( 1.558 2.699 -1.507) 3.462 14.172 ( 2.680 4.642 0.990) 5.450 14.187 ( 1.756 3.042 -0.103) 3.514 16.816 ( -2.413 -4.179 3.859) 6.179 16.926 ( -2.653 -4.596 -5.358) 7.541 17.150 ( 1.946 3.370 0.446) 3.917 17.185 ( 2.829 4.901 -1.767) 5.929 17.403 ( -0.270 -0.468 0.226) 0.586 17.408 ( -0.224 -0.387 -0.196) 0.488 17.864 ( -2.284 -3.957 7.619) 8.884 18.013 ( -2.508 -4.343 -6.402) 8.132 ======================= Grid point 242 (40/42) ======================= q-point: ( 0.30 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.524 ( 3.940 5.484 5.320) 8.596 1.625 ( 1.892 5.279 -2.993) 6.356 1.735 ( -0.251 9.521 0.345) 9.530 1.808 ( 2.218 9.038 -5.652) 10.888 2.031 ( 1.313 3.869 -0.809) 4.165 2.054 ( 1.836 5.248 -2.438) 6.071 2.191 ( -0.769 2.587 4.474) 5.225 2.287 ( 1.258 2.935 -3.124) 4.468 2.382 ( -0.518 -0.825 1.487) 1.777 2.415 ( 0.672 -0.629 -0.260) 0.956 2.578 ( -1.136 -1.015 0.845) 1.742 2.593 ( -1.627 -1.080 -0.528) 2.023 2.681 ( 5.141 -0.042 1.753) 5.431 2.700 ( 5.571 -1.454 0.081) 5.758 2.834 ( -0.122 -1.994 0.101) 2.000 2.842 ( 0.520 -2.423 -0.780) 2.598 3.153 ( -2.347 2.999 2.434) 4.519 3.194 ( -0.095 1.525 -0.763) 1.708 3.585 ( 0.013 -1.143 1.283) 1.718 3.640 ( 1.290 -1.941 -3.355) 4.085 3.891 ( 0.011 -0.278 2.962) 2.976 3.951 ( -0.620 2.203 -2.245) 3.206 4.340 ( -1.113 -0.060 3.996) 4.148 4.418 ( -0.759 -3.244 -2.939) 4.443 5.838 ( -1.605 1.788 3.044) 3.878 5.884 ( 0.794 0.011 -0.868) 1.177 5.978 ( -0.408 -1.245 0.283) 1.340 6.013 ( 0.985 -0.354 -2.619) 2.820 6.422 ( 1.251 2.342 0.762) 2.762 6.443 ( 0.966 1.881 -1.108) 2.387 8.802 ( -0.051 -0.005 0.396) 0.399 8.815 ( -0.252 -0.370 -0.852) 0.962 9.101 ( -2.105 0.432 1.138) 2.432 9.124 ( -2.008 0.181 -0.897) 2.207 9.242 ( 2.597 -2.754 1.545) 4.088 9.267 ( 2.122 -3.260 -0.549) 3.928 9.734 ( -0.216 -1.427 2.046) 2.504 9.800 ( -1.104 -2.804 -3.857) 4.894 10.106 ( -0.550 7.667 0.869) 7.736 10.126 ( 0.687 7.334 -0.899) 7.421 10.504 ( 0.513 -2.570 2.071) 3.340 10.540 ( 0.038 -3.714 -1.290) 3.932 13.815 ( -2.104 6.609 2.820) 7.487 13.870 ( 0.067 5.195 -2.089) 5.600 14.217 ( 2.566 -2.513 2.317) 4.274 14.259 ( 5.244 -3.095 -1.483) 6.268 16.751 ( -1.040 -2.279 1.621) 2.984 16.830 ( -2.313 -4.568 -5.424) 7.459 17.216 ( -1.573 8.269 3.406) 9.080 17.280 ( -0.210 8.022 -2.121) 8.300 17.396 ( -0.080 -0.170 0.316) 0.368 17.405 ( -0.082 0.621 -0.398) 0.742 17.795 ( 0.324 -6.017 6.864) 9.134 17.931 ( 0.426 -7.773 -5.785) 9.699 ======================= Grid point 243 (41/42) ======================= q-point: ( 0.40 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.597 ( -1.222 2.116 3.372) 4.165 1.660 ( -0.663 1.148 -2.692) 3.000 1.782 ( -5.244 9.083 2.064) 10.689 1.871 ( -4.324 7.490 -6.425) 10.774 2.073 ( -0.473 0.820 -0.725) 1.192 2.099 ( -1.974 3.419 -2.292) 4.565 2.202 ( -2.739 4.743 4.740) 7.243 2.306 ( -2.072 3.589 -4.594) 6.186 2.367 ( 1.295 -2.243 3.460) 4.322 2.416 ( 0.924 -1.601 -0.286) 1.871 2.558 ( 0.294 -0.508 0.409) 0.715 2.570 ( 0.515 -0.892 -0.926) 1.385 2.731 ( 2.909 -5.038 1.142) 5.928 2.747 ( 3.060 -5.300 -0.086) 6.121 2.822 ( 0.660 -1.143 0.893) 1.594 2.836 ( 1.180 -2.044 -0.603) 2.436 3.150 ( -1.922 3.329 2.758) 4.731 3.201 ( -1.208 2.091 -1.271) 2.729 3.578 ( 0.699 -1.210 1.427) 1.997 3.642 ( 1.465 -2.538 -3.775) 4.779 3.890 ( 0.190 -0.329 3.186) 3.208 3.956 ( -1.329 2.302 -2.610) 3.725 4.330 ( -0.518 0.897 3.867) 4.003 4.394 ( 1.145 -1.983 -2.061) 3.081 5.832 ( -1.451 2.512 3.300) 4.394 5.894 ( -0.406 0.703 -2.312) 2.450 5.966 ( 1.149 -1.991 1.918) 2.994 6.020 ( 0.455 -0.788 -2.991) 3.127 6.446 ( -0.638 1.104 0.441) 1.349 6.460 ( -0.428 0.741 -0.845) 1.203 8.803 ( -0.084 0.145 0.180) 0.246 8.810 ( 0.054 -0.093 -0.512) 0.523 9.084 ( -0.824 1.427 1.137) 2.002 9.106 ( -0.715 1.239 -0.838) 1.658 9.254 ( 2.192 -3.797 1.277) 4.566 9.268 ( 2.435 -4.218 -0.000) 4.870 9.727 ( 0.442 -0.766 0.699) 1.127 9.771 ( 1.134 -1.963 -3.229) 3.945 10.143 ( -4.352 7.538 1.431) 8.820 10.173 ( -4.275 7.404 -1.267) 8.643 10.493 ( 2.099 -3.636 1.550) 4.476 10.519 ( 2.428 -4.206 -0.795) 4.922 13.829 ( -4.250 7.362 3.367) 9.143 13.899 ( -3.579 6.200 -2.917) 7.730 14.226 ( 3.815 -6.608 3.452) 8.375 14.291 ( 3.925 -6.798 -2.425) 8.216 16.734 ( 0.404 -0.700 -0.033) 0.808 16.780 ( 1.209 -2.094 -4.156) 4.809 17.246 ( -5.424 9.395 4.434) 11.720 17.319 ( -4.278 7.410 -2.029) 8.794 17.395 ( -0.078 0.135 0.411) 0.439 17.412 ( -1.463 2.534 -1.021) 3.099 17.765 ( 4.187 -7.253 6.360) 10.516 17.891 ( 4.985 -8.635 -5.422) 11.349 ======================= Grid point 253 (42/42) ======================= q-point: ( 0.30 0.30 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.618 ( 2.039 3.532 2.659) 4.869 1.667 ( -0.134 -0.231 -1.804) 1.824 1.910 ( 3.616 6.263 2.257) 7.576 1.969 ( 3.386 5.865 -4.365) 8.057 2.048 ( -0.927 -1.606 -1.598) 2.448 2.105 ( 0.034 0.060 -5.470) 5.471 2.281 ( 2.906 5.034 4.739) 7.500 2.350 ( -0.146 -0.253 1.523) 1.551 2.384 ( -1.132 -1.961 1.163) 2.546 2.385 ( 1.703 2.950 -2.219) 4.066 2.553 ( -0.459 -0.794 -0.365) 0.987 2.560 ( -0.736 -1.275 -1.236) 1.923 2.660 ( -1.121 -1.941 0.756) 2.365 2.663 ( -0.762 -1.320 0.329) 1.559 2.814 ( -0.214 -0.370 0.284) 0.513 2.815 ( -0.289 -0.501 0.340) 0.671 3.194 ( 0.624 1.080 2.636) 2.916 3.212 ( 0.168 0.291 1.485) 1.523 3.576 ( 0.084 0.145 -1.401) 1.411 3.604 ( -0.805 -1.395 -3.554) 3.902 3.886 ( -0.066 -0.115 4.291) 4.293 3.980 ( 0.395 0.685 -4.167) 4.241 4.344 ( 0.220 0.382 2.480) 2.519 4.369 ( -0.864 -1.497 0.244) 1.746 5.879 ( 0.973 1.686 1.933) 2.743 5.888 ( 0.414 0.717 0.433) 0.935 5.940 ( -1.281 -2.218 1.654) 3.049 6.010 ( -0.026 -0.046 -3.961) 3.961 6.459 ( 0.670 1.161 0.152) 1.349 6.467 ( 0.291 0.505 -0.649) 0.872 8.805 ( 0.122 0.212 0.073) 0.255 8.810 ( -0.115 -0.199 -0.398) 0.460 9.106 ( 0.022 0.038 1.032) 1.033 9.125 ( -0.011 -0.019 -0.690) 0.690 9.206 ( -0.400 -0.692 1.161) 1.409 9.217 ( -0.872 -1.510 0.279) 1.766 9.722 ( 0.123 0.213 -0.185) 0.308 9.750 ( -1.112 -1.926 -2.676) 3.480 10.238 ( 2.730 4.729 1.372) 5.630 10.268 ( 3.383 5.859 -1.265) 6.883 10.441 ( -1.763 -3.053 1.051) 3.679 10.454 ( -2.447 -4.238 -0.195) 4.898 13.953 ( 3.455 5.985 2.054) 7.209 13.977 ( 2.900 5.022 -0.017) 5.799 14.129 ( -3.259 -5.645 2.222) 6.887 14.185 ( -1.919 -3.324 -2.867) 4.791 16.728 ( -0.009 -0.016 -0.793) 0.793 16.758 ( -1.385 -2.399 -3.505) 4.467 17.360 ( 1.873 3.244 1.598) 4.073 17.372 ( 0.409 0.709 -0.292) 0.869 17.416 ( 2.210 3.827 4.523) 6.324 17.500 ( 4.775 8.270 -1.516) 9.669 17.661 ( -3.731 -6.462 4.103) 8.515 17.758 ( -4.826 -8.359 -5.490) 11.104 =================== 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 3/27000 10.0 123.351 123.351 99.924 -0.000 -0.000 -0.000 3/27000 20.0 14.561 14.561 11.716 -0.000 -0.000 -0.000 3/27000 30.0 5.903 5.903 4.707 -0.000 -0.000 -0.000 3/27000 40.0 3.522 3.522 2.807 -0.000 -0.000 -0.000 3/27000 50.0 2.497 2.497 1.992 -0.000 -0.000 -0.000 3/27000 60.0 1.944 1.944 1.551 -0.000 -0.000 -0.000 3/27000 70.0 1.607 1.607 1.278 -0.000 -0.000 -0.000 3/27000 80.0 1.384 1.384 1.094 -0.000 -0.000 -0.000 3/27000 90.0 1.228 1.228 0.962 -0.000 -0.000 -0.000 3/27000 100.0 1.114 1.114 0.863 -0.000 -0.000 -0.000 3/27000 110.0 1.027 1.027 0.786 -0.000 -0.000 -0.000 3/27000 120.0 0.958 0.958 0.725 -0.000 -0.000 -0.000 3/27000 130.0 0.902 0.902 0.675 -0.000 -0.000 -0.000 3/27000 140.0 0.855 0.855 0.633 -0.000 -0.000 -0.000 3/27000 150.0 0.814 0.814 0.597 -0.000 -0.000 -0.000 3/27000 160.0 0.779 0.779 0.566 -0.000 -0.000 -0.000 3/27000 170.0 0.747 0.747 0.539 -0.000 -0.000 -0.000 3/27000 180.0 0.719 0.719 0.515 -0.000 -0.000 -0.000 3/27000 190.0 0.693 0.693 0.493 -0.000 -0.000 -0.000 3/27000 200.0 0.669 0.669 0.474 -0.000 -0.000 -0.000 3/27000 210.0 0.647 0.647 0.456 -0.000 -0.000 -0.000 3/27000 220.0 0.626 0.626 0.440 -0.000 -0.000 -0.000 3/27000 230.0 0.607 0.607 0.425 -0.000 -0.000 -0.000 3/27000 240.0 0.588 0.588 0.411 -0.000 -0.000 -0.000 3/27000 250.0 0.571 0.571 0.398 -0.000 -0.000 -0.000 3/27000 260.0 0.555 0.555 0.386 -0.000 -0.000 -0.000 3/27000 270.0 0.540 0.540 0.375 -0.000 -0.000 -0.000 3/27000 280.0 0.525 0.525 0.364 -0.000 -0.000 -0.000 3/27000 290.0 0.512 0.512 0.354 -0.000 -0.000 -0.000 3/27000 300.0 0.499 0.499 0.344 -0.000 -0.000 -0.000 3/27000 310.0 0.486 0.486 0.335 -0.000 -0.000 -0.000 3/27000 320.0 0.474 0.474 0.327 -0.000 -0.000 -0.000 3/27000 330.0 0.463 0.463 0.319 -0.000 -0.000 -0.000 3/27000 340.0 0.452 0.452 0.311 -0.000 -0.000 -0.000 3/27000 350.0 0.442 0.442 0.304 -0.000 -0.000 -0.000 3/27000 360.0 0.432 0.432 0.297 -0.000 -0.000 -0.000 3/27000 370.0 0.422 0.422 0.290 -0.000 -0.000 -0.000 3/27000 380.0 0.413 0.413 0.283 -0.000 -0.000 -0.000 3/27000 390.0 0.404 0.404 0.277 -0.000 -0.000 -0.000 3/27000 400.0 0.396 0.396 0.271 -0.000 -0.000 -0.000 3/27000 410.0 0.388 0.388 0.266 -0.000 -0.000 -0.000 3/27000 420.0 0.380 0.380 0.260 -0.000 -0.000 -0.000 3/27000 430.0 0.373 0.373 0.255 -0.000 -0.000 -0.000 3/27000 440.0 0.365 0.365 0.250 -0.000 -0.000 -0.000 3/27000 450.0 0.359 0.359 0.245 -0.000 -0.000 -0.000 3/27000 460.0 0.352 0.352 0.241 -0.000 -0.000 -0.000 3/27000 470.0 0.345 0.345 0.236 -0.000 -0.000 -0.000 3/27000 480.0 0.339 0.339 0.232 -0.000 -0.000 -0.000 3/27000 490.0 0.333 0.333 0.228 -0.000 -0.000 -0.000 3/27000 500.0 0.327 0.327 0.223 -0.000 -0.000 -0.000 3/27000 510.0 0.322 0.322 0.220 -0.000 -0.000 -0.000 3/27000 520.0 0.316 0.316 0.216 -0.000 -0.000 -0.000 3/27000 530.0 0.311 0.311 0.212 -0.000 -0.000 -0.000 3/27000 540.0 0.306 0.306 0.209 -0.000 -0.000 -0.000 3/27000 550.0 0.301 0.301 0.205 -0.000 -0.000 -0.000 3/27000 560.0 0.296 0.296 0.202 -0.000 -0.000 -0.000 3/27000 570.0 0.291 0.291 0.199 -0.000 -0.000 -0.000 3/27000 580.0 0.287 0.287 0.196 -0.000 -0.000 -0.000 3/27000 590.0 0.283 0.283 0.193 -0.000 -0.000 -0.000 3/27000 600.0 0.278 0.278 0.190 -0.000 -0.000 -0.000 3/27000 610.0 0.274 0.274 0.187 -0.000 -0.000 -0.000 3/27000 620.0 0.270 0.270 0.184 -0.000 -0.000 -0.000 3/27000 630.0 0.266 0.266 0.181 -0.000 -0.000 -0.000 3/27000 640.0 0.262 0.262 0.179 -0.000 -0.000 -0.000 3/27000 650.0 0.259 0.259 0.176 -0.000 -0.000 -0.000 3/27000 660.0 0.255 0.255 0.174 -0.000 -0.000 -0.000 3/27000 670.0 0.252 0.252 0.171 -0.000 -0.000 -0.000 3/27000 680.0 0.248 0.248 0.169 -0.000 -0.000 -0.000 3/27000 690.0 0.245 0.245 0.167 -0.000 -0.000 -0.000 3/27000 700.0 0.242 0.242 0.165 -0.000 -0.000 -0.000 3/27000 710.0 0.239 0.239 0.162 -0.000 -0.000 -0.000 3/27000 720.0 0.236 0.236 0.160 -0.000 -0.000 -0.000 3/27000 730.0 0.233 0.233 0.158 -0.000 -0.000 -0.000 3/27000 740.0 0.230 0.230 0.156 -0.000 -0.000 -0.000 3/27000 750.0 0.227 0.227 0.154 -0.000 -0.000 -0.000 3/27000 760.0 0.224 0.224 0.152 -0.000 -0.000 -0.000 3/27000 770.0 0.221 0.221 0.151 -0.000 -0.000 -0.000 3/27000 780.0 0.219 0.219 0.149 -0.000 -0.000 -0.000 3/27000 790.0 0.216 0.216 0.147 -0.000 -0.000 -0.000 3/27000 800.0 0.214 0.214 0.145 -0.000 -0.000 -0.000 3/27000 810.0 0.211 0.211 0.144 -0.000 -0.000 -0.000 3/27000 820.0 0.209 0.209 0.142 -0.000 -0.000 -0.000 3/27000 830.0 0.206 0.206 0.140 -0.000 -0.000 -0.000 3/27000 840.0 0.204 0.204 0.139 -0.000 -0.000 -0.000 3/27000 850.0 0.202 0.202 0.137 -0.000 -0.000 -0.000 3/27000 860.0 0.200 0.200 0.136 -0.000 -0.000 -0.000 3/27000 870.0 0.197 0.197 0.134 -0.000 -0.000 -0.000 3/27000 880.0 0.195 0.195 0.133 -0.000 -0.000 -0.000 3/27000 890.0 0.193 0.193 0.131 -0.000 -0.000 -0.000 3/27000 900.0 0.191 0.191 0.130 -0.000 -0.000 -0.000 3/27000 910.0 0.189 0.189 0.129 -0.000 -0.000 -0.000 3/27000 920.0 0.187 0.187 0.127 -0.000 -0.000 -0.000 3/27000 930.0 0.185 0.185 0.126 -0.000 -0.000 -0.000 3/27000 940.0 0.184 0.184 0.125 -0.000 -0.000 -0.000 3/27000 950.0 0.182 0.182 0.123 -0.000 -0.000 -0.000 3/27000 960.0 0.180 0.180 0.122 -0.000 -0.000 -0.000 3/27000 970.0 0.178 0.178 0.121 -0.000 -0.000 -0.000 3/27000 980.0 0.176 0.176 0.120 -0.000 -0.000 -0.000 3/27000 990.0 0.175 0.175 0.119 -0.000 -0.000 -0.000 3/27000 1000.0 0.173 0.173 0.117 -0.000 -0.000 -0.000 3/27000 Thermal conductivity related properties were written into "kappa-m10105.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:27:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|