----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 03:27:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbca (61) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.771347919999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.927323760000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.790645200000000 Atomic positions (fractional): *1 O 0.60630653311875 0.96235668743936 0.34580719898147 15.999 2 O 0.10630653311875 0.53764331256064 0.65419280101853 15.999 3 O 0.39369346688125 0.46235668743936 0.15419280101853 15.999 4 O 0.89369346688125 0.03764331256064 0.84580719898147 15.999 5 O 0.39369346688125 0.03764331256064 0.65419280101853 15.999 6 O 0.89369346688125 0.46235668743936 0.34580719898147 15.999 7 O 0.60630653311875 0.53764331256064 0.84580719898147 15.999 8 O 0.10630653311875 0.96235668743936 0.15419280101853 15.999 *9 O 0.79893124923906 0.20510249289170 0.54441560305457 15.999 10 O 0.29893124923906 0.29489750710830 0.45558439694543 15.999 11 O 0.20106875076094 0.70510249289170 0.95558439694543 15.999 12 O 0.70106875076094 0.79489750710830 0.04441560305457 15.999 13 O 0.29893124923906 0.20510249289170 0.95558439694543 15.999 14 O 0.79893124923906 0.29489750710830 0.04441560305457 15.999 15 O 0.70106875076094 0.70510249289170 0.54441560305457 15.999 16 O 0.20106875076094 0.79489750710830 0.45558439694543 15.999 *17 Na 0.99976120081697 0.05436969535850 0.33584530107649 22.990 18 Na 0.49976120081697 0.44563030464150 0.66415469892351 22.990 19 Na 0.00023879918303 0.55436969535850 0.16415469892351 22.990 20 Na 0.50023879918303 0.94563030464150 0.83584530107649 22.990 21 Na 0.49976120081697 0.05436969535850 0.16415469892351 22.990 22 Na 0.99976120081697 0.44563030464150 0.83584530107649 22.990 23 Na 0.50023879918303 0.55436969535850 0.33584530107649 22.990 24 Na 0.00023879918303 0.94563030464150 0.66415469892351 22.990 *25 U 0.00000000000000 0.00000000000000 0.00000000000000 238.029 26 U 0.50000000000000 0.50000000000000 0.00000000000000 238.029 27 U 0.00000000000000 0.50000000000000 0.50000000000000 238.029 28 U 0.50000000000000 0.00000000000000 0.50000000000000 238.029 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.771347919999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.927323760000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.790645200000000 Atomic positions (fractional): *1 O 0.60630653311875 0.96235668743936 0.34580719898147 15.999 > 1 2 O 0.10630653311875 0.53764331256064 0.65419280101853 15.999 > 2 3 O 0.39369346688125 0.46235668743936 0.15419280101853 15.999 > 3 4 O 0.89369346688125 0.03764331256064 0.84580719898147 15.999 > 4 5 O 0.39369346688125 0.03764331256064 0.65419280101853 15.999 > 5 6 O 0.89369346688125 0.46235668743936 0.34580719898147 15.999 > 6 7 O 0.60630653311875 0.53764331256064 0.84580719898147 15.999 > 7 8 O 0.10630653311875 0.96235668743936 0.15419280101853 15.999 > 8 *9 O 0.79893124923906 0.20510249289170 0.54441560305457 15.999 > 9 10 O 0.29893124923906 0.29489750710830 0.45558439694543 15.999 > 10 11 O 0.20106875076094 0.70510249289170 0.95558439694543 15.999 > 11 12 O 0.70106875076094 0.79489750710830 0.04441560305457 15.999 > 12 13 O 0.29893124923906 0.20510249289170 0.95558439694543 15.999 > 13 14 O 0.79893124923906 0.29489750710830 0.04441560305457 15.999 > 14 15 O 0.70106875076094 0.70510249289170 0.54441560305457 15.999 > 15 16 O 0.20106875076094 0.79489750710830 0.45558439694543 15.999 > 16 *17 Na 0.99976120081697 0.05436969535850 0.33584530107649 22.990 > 17 18 Na 0.49976120081697 0.44563030464150 0.66415469892351 22.990 > 18 19 Na 0.00023879918303 0.55436969535850 0.16415469892351 22.990 > 19 20 Na 0.50023879918303 0.94563030464150 0.83584530107649 22.990 > 20 21 Na 0.49976120081697 0.05436969535850 0.16415469892351 22.990 > 21 22 Na 0.99976120081697 0.44563030464150 0.83584530107649 22.990 > 22 23 Na 0.50023879918303 0.55436969535850 0.33584530107649 22.990 > 23 24 Na 0.00023879918303 0.94563030464150 0.66415469892351 22.990 > 24 *25 U 0.00000000000000 0.00000000000000 0.00000000000000 238.029 > 25 26 U 0.50000000000000 0.50000000000000 0.00000000000000 238.029 > 26 27 U 0.00000000000000 0.50000000000000 0.50000000000000 238.029 > 27 28 U 0.50000000000000 0.00000000000000 0.50000000000000 238.029 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.542695839999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.854647520000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.790645200000000 Atomic positions (fractional): *1 O 0.30315326655938 0.48117834371968 0.34580719898147 15.999 > 1 2 O 0.80315326655938 0.48117834371968 0.34580719898147 15.999 > 1 3 O 0.30315326655938 0.98117834371968 0.34580719898147 15.999 > 1 4 O 0.80315326655938 0.98117834371968 0.34580719898147 15.999 > 1 5 O 0.05315326655938 0.26882165628032 0.65419280101853 15.999 > 2 6 O 0.55315326655938 0.26882165628032 0.65419280101853 15.999 > 2 7 O 0.05315326655938 0.76882165628032 0.65419280101853 15.999 > 2 8 O 0.55315326655938 0.76882165628032 0.65419280101853 15.999 > 2 9 O 0.19684673344063 0.23117834371968 0.15419280101853 15.999 > 3 10 O 0.69684673344062 0.23117834371968 0.15419280101853 15.999 > 3 11 O 0.19684673344063 0.73117834371968 0.15419280101853 15.999 > 3 12 O 0.69684673344062 0.73117834371968 0.15419280101853 15.999 > 3 13 O 0.44684673344062 0.01882165628032 0.84580719898147 15.999 > 4 14 O 0.94684673344062 0.01882165628032 0.84580719898147 15.999 > 4 15 O 0.44684673344062 0.51882165628032 0.84580719898147 15.999 > 4 16 O 0.94684673344062 0.51882165628032 0.84580719898147 15.999 > 4 17 O 0.19684673344063 0.01882165628032 0.65419280101853 15.999 > 5 18 O 0.69684673344062 0.01882165628032 0.65419280101853 15.999 > 5 19 O 0.19684673344063 0.51882165628032 0.65419280101853 15.999 > 5 20 O 0.69684673344062 0.51882165628032 0.65419280101853 15.999 > 5 21 O 0.44684673344062 0.23117834371968 0.34580719898147 15.999 > 6 22 O 0.94684673344062 0.23117834371968 0.34580719898147 15.999 > 6 23 O 0.44684673344062 0.73117834371968 0.34580719898147 15.999 > 6 24 O 0.94684673344062 0.73117834371968 0.34580719898147 15.999 > 6 25 O 0.30315326655938 0.26882165628032 0.84580719898147 15.999 > 7 26 O 0.80315326655938 0.26882165628032 0.84580719898147 15.999 > 7 27 O 0.30315326655938 0.76882165628032 0.84580719898147 15.999 > 7 28 O 0.80315326655938 0.76882165628032 0.84580719898147 15.999 > 7 29 O 0.05315326655938 0.48117834371968 0.15419280101853 15.999 > 8 30 O 0.55315326655938 0.48117834371968 0.15419280101853 15.999 > 8 31 O 0.05315326655938 0.98117834371968 0.15419280101853 15.999 > 8 32 O 0.55315326655938 0.98117834371968 0.15419280101853 15.999 > 8 *33 O 0.39946562461953 0.10255124644585 0.54441560305457 15.999 > 9 34 O 0.89946562461953 0.10255124644585 0.54441560305457 15.999 > 9 35 O 0.39946562461953 0.60255124644585 0.54441560305457 15.999 > 9 36 O 0.89946562461953 0.60255124644585 0.54441560305457 15.999 > 9 37 O 0.14946562461953 0.14744875355415 0.45558439694543 15.999 > 10 38 O 0.64946562461953 0.14744875355415 0.45558439694543 15.999 > 10 39 O 0.14946562461953 0.64744875355415 0.45558439694543 15.999 > 10 40 O 0.64946562461953 0.64744875355415 0.45558439694543 15.999 > 10 41 O 0.10053437538047 0.35255124644585 0.95558439694543 15.999 > 11 42 O 0.60053437538047 0.35255124644585 0.95558439694543 15.999 > 11 43 O 0.10053437538047 0.85255124644585 0.95558439694543 15.999 > 11 44 O 0.60053437538047 0.85255124644585 0.95558439694543 15.999 > 11 45 O 0.35053437538047 0.39744875355415 0.04441560305457 15.999 > 12 46 O 0.85053437538047 0.39744875355415 0.04441560305457 15.999 > 12 47 O 0.35053437538047 0.89744875355415 0.04441560305457 15.999 > 12 48 O 0.85053437538047 0.89744875355415 0.04441560305457 15.999 > 12 49 O 0.14946562461953 0.10255124644585 0.95558439694543 15.999 > 13 50 O 0.64946562461953 0.10255124644585 0.95558439694543 15.999 > 13 51 O 0.14946562461953 0.60255124644585 0.95558439694543 15.999 > 13 52 O 0.64946562461953 0.60255124644585 0.95558439694543 15.999 > 13 53 O 0.39946562461953 0.14744875355415 0.04441560305457 15.999 > 14 54 O 0.89946562461953 0.14744875355415 0.04441560305457 15.999 > 14 55 O 0.39946562461953 0.64744875355415 0.04441560305457 15.999 > 14 56 O 0.89946562461953 0.64744875355415 0.04441560305457 15.999 > 14 57 O 0.35053437538047 0.35255124644585 0.54441560305457 15.999 > 15 58 O 0.85053437538047 0.35255124644585 0.54441560305457 15.999 > 15 59 O 0.35053437538047 0.85255124644585 0.54441560305457 15.999 > 15 60 O 0.85053437538047 0.85255124644585 0.54441560305457 15.999 > 15 61 O 0.10053437538047 0.39744875355415 0.45558439694543 15.999 > 16 62 O 0.60053437538047 0.39744875355415 0.45558439694543 15.999 > 16 63 O 0.10053437538047 0.89744875355415 0.45558439694543 15.999 > 16 64 O 0.60053437538047 0.89744875355415 0.45558439694543 15.999 > 16 *65 Na 0.49988060040849 0.02718484767925 0.33584530107649 22.990 > 17 66 Na 0.99988060040849 0.02718484767925 0.33584530107649 22.990 > 17 67 Na 0.49988060040849 0.52718484767925 0.33584530107649 22.990 > 17 68 Na 0.99988060040849 0.52718484767925 0.33584530107649 22.990 > 17 69 Na 0.24988060040849 0.22281515232075 0.66415469892351 22.990 > 18 70 Na 0.74988060040849 0.22281515232075 0.66415469892351 22.990 > 18 71 Na 0.24988060040849 0.72281515232075 0.66415469892351 22.990 > 18 72 Na 0.74988060040849 0.72281515232075 0.66415469892351 22.990 > 18 73 Na 0.00011939959151 0.27718484767925 0.16415469892351 22.990 > 19 74 Na 0.50011939959151 0.27718484767925 0.16415469892351 22.990 > 19 75 Na 0.00011939959151 0.77718484767925 0.16415469892351 22.990 > 19 76 Na 0.50011939959151 0.77718484767925 0.16415469892351 22.990 > 19 77 Na 0.25011939959151 0.47281515232075 0.83584530107649 22.990 > 20 78 Na 0.75011939959151 0.47281515232075 0.83584530107649 22.990 > 20 79 Na 0.25011939959151 0.97281515232075 0.83584530107649 22.990 > 20 80 Na 0.75011939959151 0.97281515232075 0.83584530107649 22.990 > 20 81 Na 0.24988060040849 0.02718484767925 0.16415469892351 22.990 > 21 82 Na 0.74988060040849 0.02718484767925 0.16415469892351 22.990 > 21 83 Na 0.24988060040849 0.52718484767925 0.16415469892351 22.990 > 21 84 Na 0.74988060040849 0.52718484767925 0.16415469892351 22.990 > 21 85 Na 0.49988060040849 0.22281515232075 0.83584530107649 22.990 > 22 86 Na 0.99988060040849 0.22281515232075 0.83584530107649 22.990 > 22 87 Na 0.49988060040849 0.72281515232075 0.83584530107649 22.990 > 22 88 Na 0.99988060040849 0.72281515232075 0.83584530107649 22.990 > 22 89 Na 0.25011939959151 0.27718484767925 0.33584530107649 22.990 > 23 90 Na 0.75011939959151 0.27718484767925 0.33584530107649 22.990 > 23 91 Na 0.25011939959151 0.77718484767925 0.33584530107649 22.990 > 23 92 Na 0.75011939959151 0.77718484767925 0.33584530107649 22.990 > 23 93 Na 0.00011939959151 0.47281515232075 0.66415469892351 22.990 > 24 94 Na 0.50011939959151 0.47281515232075 0.66415469892351 22.990 > 24 95 Na 0.00011939959151 0.97281515232075 0.66415469892351 22.990 > 24 96 Na 0.50011939959151 0.97281515232075 0.66415469892351 22.990 > 24 *97 U 0.00000000000000 0.00000000000000 0.00000000000000 238.029 > 25 98 U 0.50000000000000 0.00000000000000 0.00000000000000 238.029 > 25 99 U 0.00000000000000 0.50000000000000 0.00000000000000 238.029 > 25 100 U 0.50000000000000 0.50000000000000 0.00000000000000 238.029 > 25 101 U 0.25000000000000 0.25000000000000 0.00000000000000 238.029 > 26 102 U 0.75000000000000 0.25000000000000 0.00000000000000 238.029 > 26 103 U 0.25000000000000 0.75000000000000 0.00000000000000 238.029 > 26 104 U 0.75000000000000 0.75000000000000 0.00000000000000 238.029 > 26 105 U 0.00000000000000 0.25000000000000 0.50000000000000 238.029 > 27 106 U 0.50000000000000 0.25000000000000 0.50000000000000 238.029 > 27 107 U 0.00000000000000 0.75000000000000 0.50000000000000 238.029 > 27 108 U 0.50000000000000 0.75000000000000 0.50000000000000 238.029 > 27 109 U 0.25000000000000 0.00000000000000 0.50000000000000 238.029 > 28 110 U 0.75000000000000 0.00000000000000 0.50000000000000 238.029 > 28 111 U 0.25000000000000 0.50000000000000 0.50000000000000 238.029 > 28 112 U 0.75000000000000 0.50000000000000 0.50000000000000 238.029 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.4098508 0.0000000 0.0000000 0.0000000 4.4440010 0.0000000 0.0000000 0.0000000 3.1541584 -------------------------- Born effective charges -------------------------- 1 O -1.1847567 0.0958975 0.5643397 0.0106327 -0.9851822 -0.1742390 0.5124299 -0.1908053 -2.6393226 2 O -1.1847567 -0.0958975 -0.5643397 -0.0106327 -0.9851822 -0.1742390 -0.5124299 -0.1908053 -2.6393226 3 O -1.1847567 -0.0958975 0.5643397 -0.0106327 -0.9851822 0.1742390 0.5124299 0.1908053 -2.6393226 4 O -1.1847567 0.0958975 -0.5643397 0.0106327 -0.9851822 0.1742390 -0.5124299 0.1908053 -2.6393226 5 O -1.1847567 0.0958975 0.5643397 0.0106327 -0.9851822 -0.1742390 0.5124299 -0.1908053 -2.6393226 6 O -1.1847567 -0.0958975 -0.5643397 -0.0106327 -0.9851822 -0.1742390 -0.5124299 -0.1908053 -2.6393226 7 O -1.1847567 -0.0958975 0.5643397 -0.0106327 -0.9851822 0.1742390 0.5124299 0.1908053 -2.6393226 8 O -1.1847567 0.0958975 -0.5643397 0.0106327 -0.9851822 0.1742390 -0.5124299 0.1908053 -2.6393226 9 O -3.1799705 -2.2030025 -0.0425864 -2.2207362 -3.3505317 0.1028333 -0.0505803 0.0649216 -0.7394880 10 O -3.1799705 2.2030025 0.0425864 2.2207362 -3.3505317 0.1028333 0.0505803 0.0649216 -0.7394880 11 O -3.1799705 2.2030025 -0.0425864 2.2207362 -3.3505317 -0.1028333 -0.0505803 -0.0649216 -0.7394880 12 O -3.1799705 -2.2030025 0.0425864 -2.2207362 -3.3505317 -0.1028333 0.0505803 -0.0649216 -0.7394880 13 O -3.1799705 -2.2030025 0.0425864 -2.2207362 -3.3505317 -0.1028333 0.0505803 -0.0649216 -0.7394880 14 O -3.1799705 2.2030025 -0.0425864 2.2207362 -3.3505317 -0.1028333 -0.0505803 -0.0649216 -0.7394880 15 O -3.1799705 2.2030025 0.0425864 2.2207362 -3.3505317 0.1028333 0.0505803 0.0649216 -0.7394880 16 O -3.1799705 -2.2030025 -0.0425864 -2.2207362 -3.3505317 0.1028333 -0.0505803 0.0649216 -0.7394880 17 Na 1.0489522 0.0282192 0.0352922 -0.0523802 1.0479018 -0.0034887 -0.1686514 0.0777248 1.2515824 18 Na 1.0489522 -0.0282192 -0.0352922 0.0523802 1.0479018 -0.0034887 0.1686514 0.0777248 1.2515824 19 Na 1.0489522 -0.0282192 0.0352922 0.0523802 1.0479018 0.0034887 -0.1686514 -0.0777248 1.2515824 20 Na 1.0489522 0.0282192 -0.0352922 -0.0523802 1.0479018 0.0034887 0.1686514 -0.0777248 1.2515824 21 Na 1.0489522 0.0282192 -0.0352922 -0.0523802 1.0479018 0.0034887 0.1686514 -0.0777248 1.2515824 22 Na 1.0489522 -0.0282192 0.0352922 0.0523802 1.0479018 0.0034887 -0.1686514 -0.0777248 1.2515824 23 Na 1.0489522 -0.0282192 -0.0352922 0.0523802 1.0479018 -0.0034887 0.1686514 0.0777248 1.2515824 24 Na 1.0489522 0.0282192 0.0352922 -0.0523802 1.0479018 -0.0034887 -0.1686514 0.0777248 1.2515824 25 U 6.6315498 -0.6604715 -0.6896825 0.5846075 6.5756242 -0.1717805 0.4291463 -0.2572769 4.2544563 26 U 6.6315498 0.6604715 0.6896825 -0.5846075 6.5756242 -0.1717805 -0.4291463 -0.2572769 4.2544563 27 U 6.6315498 0.6604715 -0.6896825 -0.5846075 6.5756242 0.1717805 0.4291463 0.2572769 4.2544563 28 U 6.6315498 -0.6604715 0.6896825 0.5846075 6.5756242 0.1717805 -0.4291463 0.2572769 4.2544563 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1857 Number of blocks in projector: 1857 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 394 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 394 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 394 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 225 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 225 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 225 Use standard eigh solver. Tree of FC basis block matrices: - (1857, 1821), data: False |-- (225, 221), data: True |-- (225, 221), data: True |-- (225, 221), data: True |-- (394, 386), data: True |-- (394, 386), data: True |-- (394, 386), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 480 - Time: 2.987 Solver_block: 200 / 480 - Time: 3.001 Solver_block: 300 / 480 - Time: 2.996 Solver_block: 400 / 480 - Time: 2.997 Solver_block: 480 / 480 - Time: 2.423 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 14.454 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1857 Number of blocks in projector: 1857 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 394 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 394 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 394 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 225 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 225 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 225 Use standard eigh solver. Tree of FC basis block matrices: - (1857, 1821), data: False |-- (225, 221), data: True |-- (225, 221), data: True |-- (225, 221), data: True |-- (394, 386), data: True |-- (394, 386), data: True |-- (394, 386), 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 03:28:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:28:24]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbca (61) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.771347919999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.927323760000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.790645200000000 Atomic positions (fractional): 1 O 0.60630653311875 0.96235668743936 0.34580719898147 15.999 2 O 0.10630653311875 0.53764331256064 0.65419280101853 15.999 3 O 0.39369346688125 0.46235668743936 0.15419280101853 15.999 4 O 0.89369346688125 0.03764331256064 0.84580719898147 15.999 5 O 0.39369346688125 0.03764331256064 0.65419280101853 15.999 6 O 0.89369346688125 0.46235668743936 0.34580719898147 15.999 7 O 0.60630653311875 0.53764331256064 0.84580719898147 15.999 8 O 0.10630653311875 0.96235668743936 0.15419280101853 15.999 9 O 0.79893124923906 0.20510249289170 0.54441560305457 15.999 10 O 0.29893124923906 0.29489750710830 0.45558439694543 15.999 11 O 0.20106875076094 0.70510249289170 0.95558439694543 15.999 12 O 0.70106875076094 0.79489750710830 0.04441560305457 15.999 13 O 0.29893124923906 0.20510249289170 0.95558439694543 15.999 14 O 0.79893124923906 0.29489750710830 0.04441560305457 15.999 15 O 0.70106875076094 0.70510249289170 0.54441560305457 15.999 16 O 0.20106875076094 0.79489750710830 0.45558439694543 15.999 17 Na 0.99976120081697 0.05436969535850 0.33584530107649 22.990 18 Na 0.49976120081697 0.44563030464150 0.66415469892351 22.990 19 Na 0.00023879918303 0.55436969535850 0.16415469892351 22.990 20 Na 0.50023879918303 0.94563030464150 0.83584530107649 22.990 21 Na 0.49976120081697 0.05436969535850 0.16415469892351 22.990 22 Na 0.99976120081697 0.44563030464150 0.83584530107649 22.990 23 Na 0.50023879918303 0.55436969535850 0.33584530107649 22.990 24 Na 0.00023879918303 0.94563030464150 0.66415469892351 22.990 25 U 0.00000000000000 0.00000000000000 0.00000000000000 238.029 26 U 0.50000000000000 0.50000000000000 0.00000000000000 238.029 27 U 0.00000000000000 0.50000000000000 0.50000000000000 238.029 28 U 0.50000000000000 0.00000000000000 0.50000000000000 238.029 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.542695839999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.854647520000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.790645200000000 Atomic positions (fractional): 1 O 0.30315326655938 0.48117834371968 0.34580719898147 15.999 > 1 2 O 0.80315326655938 0.48117834371968 0.34580719898147 15.999 > 1 3 O 0.30315326655938 0.98117834371968 0.34580719898147 15.999 > 1 4 O 0.80315326655938 0.98117834371968 0.34580719898147 15.999 > 1 5 O 0.05315326655938 0.26882165628032 0.65419280101853 15.999 > 5 6 O 0.55315326655938 0.26882165628032 0.65419280101853 15.999 > 5 7 O 0.05315326655938 0.76882165628032 0.65419280101853 15.999 > 5 8 O 0.55315326655938 0.76882165628032 0.65419280101853 15.999 > 5 9 O 0.19684673344063 0.23117834371968 0.15419280101853 15.999 > 9 10 O 0.69684673344062 0.23117834371968 0.15419280101853 15.999 > 9 11 O 0.19684673344063 0.73117834371968 0.15419280101853 15.999 > 9 12 O 0.69684673344062 0.73117834371968 0.15419280101853 15.999 > 9 13 O 0.44684673344062 0.01882165628032 0.84580719898147 15.999 > 13 14 O 0.94684673344062 0.01882165628032 0.84580719898147 15.999 > 13 15 O 0.44684673344062 0.51882165628032 0.84580719898147 15.999 > 13 16 O 0.94684673344062 0.51882165628032 0.84580719898147 15.999 > 13 17 O 0.19684673344063 0.01882165628032 0.65419280101853 15.999 > 17 18 O 0.69684673344062 0.01882165628032 0.65419280101853 15.999 > 17 19 O 0.19684673344063 0.51882165628032 0.65419280101853 15.999 > 17 20 O 0.69684673344062 0.51882165628032 0.65419280101853 15.999 > 17 21 O 0.44684673344062 0.23117834371968 0.34580719898147 15.999 > 21 22 O 0.94684673344062 0.23117834371968 0.34580719898147 15.999 > 21 23 O 0.44684673344062 0.73117834371968 0.34580719898147 15.999 > 21 24 O 0.94684673344062 0.73117834371968 0.34580719898147 15.999 > 21 25 O 0.30315326655938 0.26882165628032 0.84580719898147 15.999 > 25 26 O 0.80315326655938 0.26882165628032 0.84580719898147 15.999 > 25 27 O 0.30315326655938 0.76882165628032 0.84580719898147 15.999 > 25 28 O 0.80315326655938 0.76882165628032 0.84580719898147 15.999 > 25 29 O 0.05315326655938 0.48117834371968 0.15419280101853 15.999 > 29 30 O 0.55315326655938 0.48117834371968 0.15419280101853 15.999 > 29 31 O 0.05315326655938 0.98117834371968 0.15419280101853 15.999 > 29 32 O 0.55315326655938 0.98117834371968 0.15419280101853 15.999 > 29 33 O 0.39946562461953 0.10255124644585 0.54441560305457 15.999 > 33 34 O 0.89946562461953 0.10255124644585 0.54441560305457 15.999 > 33 35 O 0.39946562461953 0.60255124644585 0.54441560305457 15.999 > 33 36 O 0.89946562461953 0.60255124644585 0.54441560305457 15.999 > 33 37 O 0.14946562461953 0.14744875355415 0.45558439694543 15.999 > 37 38 O 0.64946562461953 0.14744875355415 0.45558439694543 15.999 > 37 39 O 0.14946562461953 0.64744875355415 0.45558439694543 15.999 > 37 40 O 0.64946562461953 0.64744875355415 0.45558439694543 15.999 > 37 41 O 0.10053437538047 0.35255124644585 0.95558439694543 15.999 > 41 42 O 0.60053437538047 0.35255124644585 0.95558439694543 15.999 > 41 43 O 0.10053437538047 0.85255124644585 0.95558439694543 15.999 > 41 44 O 0.60053437538047 0.85255124644585 0.95558439694543 15.999 > 41 45 O 0.35053437538047 0.39744875355415 0.04441560305457 15.999 > 45 46 O 0.85053437538047 0.39744875355415 0.04441560305457 15.999 > 45 47 O 0.35053437538047 0.89744875355415 0.04441560305457 15.999 > 45 48 O 0.85053437538047 0.89744875355415 0.04441560305457 15.999 > 45 49 O 0.14946562461953 0.10255124644585 0.95558439694543 15.999 > 49 50 O 0.64946562461953 0.10255124644585 0.95558439694543 15.999 > 49 51 O 0.14946562461953 0.60255124644585 0.95558439694543 15.999 > 49 52 O 0.64946562461953 0.60255124644585 0.95558439694543 15.999 > 49 53 O 0.39946562461953 0.14744875355415 0.04441560305457 15.999 > 53 54 O 0.89946562461953 0.14744875355415 0.04441560305457 15.999 > 53 55 O 0.39946562461953 0.64744875355415 0.04441560305457 15.999 > 53 56 O 0.89946562461953 0.64744875355415 0.04441560305457 15.999 > 53 57 O 0.35053437538047 0.35255124644585 0.54441560305457 15.999 > 57 58 O 0.85053437538047 0.35255124644585 0.54441560305457 15.999 > 57 59 O 0.35053437538047 0.85255124644585 0.54441560305457 15.999 > 57 60 O 0.85053437538047 0.85255124644585 0.54441560305457 15.999 > 57 61 O 0.10053437538047 0.39744875355415 0.45558439694543 15.999 > 61 62 O 0.60053437538047 0.39744875355415 0.45558439694543 15.999 > 61 63 O 0.10053437538047 0.89744875355415 0.45558439694543 15.999 > 61 64 O 0.60053437538047 0.89744875355415 0.45558439694543 15.999 > 61 65 Na 0.49988060040849 0.02718484767925 0.33584530107649 22.990 > 65 66 Na 0.99988060040849 0.02718484767925 0.33584530107649 22.990 > 65 67 Na 0.49988060040849 0.52718484767925 0.33584530107649 22.990 > 65 68 Na 0.99988060040849 0.52718484767925 0.33584530107649 22.990 > 65 69 Na 0.24988060040849 0.22281515232075 0.66415469892351 22.990 > 69 70 Na 0.74988060040849 0.22281515232075 0.66415469892351 22.990 > 69 71 Na 0.24988060040849 0.72281515232075 0.66415469892351 22.990 > 69 72 Na 0.74988060040849 0.72281515232075 0.66415469892351 22.990 > 69 73 Na 0.00011939959151 0.27718484767925 0.16415469892351 22.990 > 73 74 Na 0.50011939959151 0.27718484767925 0.16415469892351 22.990 > 73 75 Na 0.00011939959151 0.77718484767925 0.16415469892351 22.990 > 73 76 Na 0.50011939959151 0.77718484767925 0.16415469892351 22.990 > 73 77 Na 0.25011939959151 0.47281515232075 0.83584530107649 22.990 > 77 78 Na 0.75011939959151 0.47281515232075 0.83584530107649 22.990 > 77 79 Na 0.25011939959151 0.97281515232075 0.83584530107649 22.990 > 77 80 Na 0.75011939959151 0.97281515232075 0.83584530107649 22.990 > 77 81 Na 0.24988060040849 0.02718484767925 0.16415469892351 22.990 > 81 82 Na 0.74988060040849 0.02718484767925 0.16415469892351 22.990 > 81 83 Na 0.24988060040849 0.52718484767925 0.16415469892351 22.990 > 81 84 Na 0.74988060040849 0.52718484767925 0.16415469892351 22.990 > 81 85 Na 0.49988060040849 0.22281515232075 0.83584530107649 22.990 > 85 86 Na 0.99988060040849 0.22281515232075 0.83584530107649 22.990 > 85 87 Na 0.49988060040849 0.72281515232075 0.83584530107649 22.990 > 85 88 Na 0.99988060040849 0.72281515232075 0.83584530107649 22.990 > 85 89 Na 0.25011939959151 0.27718484767925 0.33584530107649 22.990 > 89 90 Na 0.75011939959151 0.27718484767925 0.33584530107649 22.990 > 89 91 Na 0.25011939959151 0.77718484767925 0.33584530107649 22.990 > 89 92 Na 0.75011939959151 0.77718484767925 0.33584530107649 22.990 > 89 93 Na 0.00011939959151 0.47281515232075 0.66415469892351 22.990 > 93 94 Na 0.50011939959151 0.47281515232075 0.66415469892351 22.990 > 93 95 Na 0.00011939959151 0.97281515232075 0.66415469892351 22.990 > 93 96 Na 0.50011939959151 0.97281515232075 0.66415469892351 22.990 > 93 97 U 0.00000000000000 0.00000000000000 0.00000000000000 238.029 > 97 98 U 0.50000000000000 0.00000000000000 0.00000000000000 238.029 > 97 99 U 0.00000000000000 0.50000000000000 0.00000000000000 238.029 > 97 100 U 0.50000000000000 0.50000000000000 0.00000000000000 238.029 > 97 101 U 0.25000000000000 0.25000000000000 0.00000000000000 238.029 > 101 102 U 0.75000000000000 0.25000000000000 0.00000000000000 238.029 > 101 103 U 0.25000000000000 0.75000000000000 0.00000000000000 238.029 > 101 104 U 0.75000000000000 0.75000000000000 0.00000000000000 238.029 > 101 105 U 0.00000000000000 0.25000000000000 0.50000000000000 238.029 > 105 106 U 0.50000000000000 0.25000000000000 0.50000000000000 238.029 > 105 107 U 0.00000000000000 0.75000000000000 0.50000000000000 238.029 > 105 108 U 0.50000000000000 0.75000000000000 0.50000000000000 238.029 > 105 109 U 0.25000000000000 0.00000000000000 0.50000000000000 238.029 > 109 110 U 0.75000000000000 0.00000000000000 0.50000000000000 238.029 > 109 111 U 0.25000000000000 0.50000000000000 0.50000000000000 238.029 > 109 112 U 0.75000000000000 0.50000000000000 0.50000000000000 238.029 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.4098508 0.0000000 0.0000000 0.0000000 4.4440010 0.0000000 0.0000000 0.0000000 3.1541584 -------------------------- Born effective charges -------------------------- 1 O -1.1847567 0.0958975 0.5643397 0.0106327 -0.9851822 -0.1742390 0.5124299 -0.1908053 -2.6393226 2 O -1.1847567 -0.0958975 -0.5643397 -0.0106327 -0.9851822 -0.1742390 -0.5124299 -0.1908053 -2.6393226 3 O -1.1847567 -0.0958975 0.5643397 -0.0106327 -0.9851822 0.1742390 0.5124299 0.1908053 -2.6393226 4 O -1.1847567 0.0958975 -0.5643397 0.0106327 -0.9851822 0.1742390 -0.5124299 0.1908053 -2.6393226 5 O -1.1847567 0.0958975 0.5643397 0.0106327 -0.9851822 -0.1742390 0.5124299 -0.1908053 -2.6393226 6 O -1.1847567 -0.0958975 -0.5643397 -0.0106327 -0.9851822 -0.1742390 -0.5124299 -0.1908053 -2.6393226 7 O -1.1847567 -0.0958975 0.5643397 -0.0106327 -0.9851822 0.1742390 0.5124299 0.1908053 -2.6393226 8 O -1.1847567 0.0958975 -0.5643397 0.0106327 -0.9851822 0.1742390 -0.5124299 0.1908053 -2.6393226 9 O -3.1799705 -2.2030025 -0.0425864 -2.2207362 -3.3505317 0.1028333 -0.0505803 0.0649216 -0.7394880 10 O -3.1799705 2.2030025 0.0425864 2.2207362 -3.3505317 0.1028333 0.0505803 0.0649216 -0.7394880 11 O -3.1799705 2.2030025 -0.0425864 2.2207362 -3.3505317 -0.1028333 -0.0505803 -0.0649216 -0.7394880 12 O -3.1799705 -2.2030025 0.0425864 -2.2207362 -3.3505317 -0.1028333 0.0505803 -0.0649216 -0.7394880 13 O -3.1799705 -2.2030025 0.0425864 -2.2207362 -3.3505317 -0.1028333 0.0505803 -0.0649216 -0.7394880 14 O -3.1799705 2.2030025 -0.0425864 2.2207362 -3.3505317 -0.1028333 -0.0505803 -0.0649216 -0.7394880 15 O -3.1799705 2.2030025 0.0425864 2.2207362 -3.3505317 0.1028333 0.0505803 0.0649216 -0.7394880 16 O -3.1799705 -2.2030025 -0.0425864 -2.2207362 -3.3505317 0.1028333 -0.0505803 0.0649216 -0.7394880 17 Na 1.0489522 0.0282192 0.0352922 -0.0523802 1.0479018 -0.0034887 -0.1686514 0.0777248 1.2515824 18 Na 1.0489522 -0.0282192 -0.0352922 0.0523802 1.0479018 -0.0034887 0.1686514 0.0777248 1.2515824 19 Na 1.0489522 -0.0282192 0.0352922 0.0523802 1.0479018 0.0034887 -0.1686514 -0.0777248 1.2515824 20 Na 1.0489522 0.0282192 -0.0352922 -0.0523802 1.0479018 0.0034887 0.1686514 -0.0777248 1.2515824 21 Na 1.0489522 0.0282192 -0.0352922 -0.0523802 1.0479018 0.0034887 0.1686514 -0.0777248 1.2515824 22 Na 1.0489522 -0.0282192 0.0352922 0.0523802 1.0479018 0.0034887 -0.1686514 -0.0777248 1.2515824 23 Na 1.0489522 -0.0282192 -0.0352922 0.0523802 1.0479018 -0.0034887 0.1686514 0.0777248 1.2515824 24 Na 1.0489522 0.0282192 0.0352922 -0.0523802 1.0479018 -0.0034887 -0.1686514 0.0777248 1.2515824 25 U 6.6315498 -0.6604715 -0.6896825 0.5846075 6.5756242 -0.1717805 0.4291463 -0.2572769 4.2544563 26 U 6.6315498 0.6604715 0.6896825 -0.5846075 6.5756242 -0.1717805 -0.4291463 -0.2572769 4.2544563 27 U 6.6315498 0.6604715 -0.6896825 -0.5846075 6.5756242 0.1717805 0.4291463 0.2572769 4.2544563 28 U 6.6315498 -0.6604715 0.6896825 0.5846075 6.5756242 0.1717805 -0.4291463 0.2572769 4.2544563 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (yyy) 0.00000001 (yyy) 0.00000001 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000004 (xz) 0.00000004 (xz) 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 03:28:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:28:45]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbca (61) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.771347919999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.927323760000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.790645200000000 Atomic positions (fractional): 1 O 0.60630653311875 0.96235668743936 0.34580719898147 15.999 2 O 0.10630653311875 0.53764331256064 0.65419280101853 15.999 3 O 0.39369346688125 0.46235668743936 0.15419280101853 15.999 4 O 0.89369346688125 0.03764331256064 0.84580719898147 15.999 5 O 0.39369346688125 0.03764331256064 0.65419280101853 15.999 6 O 0.89369346688125 0.46235668743936 0.34580719898147 15.999 7 O 0.60630653311875 0.53764331256064 0.84580719898147 15.999 8 O 0.10630653311875 0.96235668743936 0.15419280101853 15.999 9 O 0.79893124923906 0.20510249289170 0.54441560305457 15.999 10 O 0.29893124923906 0.29489750710830 0.45558439694543 15.999 11 O 0.20106875076094 0.70510249289170 0.95558439694543 15.999 12 O 0.70106875076094 0.79489750710830 0.04441560305457 15.999 13 O 0.29893124923906 0.20510249289170 0.95558439694543 15.999 14 O 0.79893124923906 0.29489750710830 0.04441560305457 15.999 15 O 0.70106875076094 0.70510249289170 0.54441560305457 15.999 16 O 0.20106875076094 0.79489750710830 0.45558439694543 15.999 17 Na 0.99976120081697 0.05436969535850 0.33584530107649 22.990 18 Na 0.49976120081697 0.44563030464150 0.66415469892351 22.990 19 Na 0.00023879918303 0.55436969535850 0.16415469892351 22.990 20 Na 0.50023879918303 0.94563030464150 0.83584530107649 22.990 21 Na 0.49976120081697 0.05436969535850 0.16415469892351 22.990 22 Na 0.99976120081697 0.44563030464150 0.83584530107649 22.990 23 Na 0.50023879918303 0.55436969535850 0.33584530107649 22.990 24 Na 0.00023879918303 0.94563030464150 0.66415469892351 22.990 25 U 0.00000000000000 0.00000000000000 0.00000000000000 238.029 26 U 0.50000000000000 0.50000000000000 0.00000000000000 238.029 27 U 0.00000000000000 0.50000000000000 0.50000000000000 238.029 28 U 0.50000000000000 0.00000000000000 0.50000000000000 238.029 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.542695839999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.854647520000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.790645200000000 Atomic positions (fractional): 1 O 0.30315326655938 0.48117834371968 0.34580719898147 15.999 > 1 2 O 0.80315326655938 0.48117834371968 0.34580719898147 15.999 > 1 3 O 0.30315326655938 0.98117834371968 0.34580719898147 15.999 > 1 4 O 0.80315326655938 0.98117834371968 0.34580719898147 15.999 > 1 5 O 0.05315326655938 0.26882165628032 0.65419280101853 15.999 > 5 6 O 0.55315326655938 0.26882165628032 0.65419280101853 15.999 > 5 7 O 0.05315326655938 0.76882165628032 0.65419280101853 15.999 > 5 8 O 0.55315326655938 0.76882165628032 0.65419280101853 15.999 > 5 9 O 0.19684673344063 0.23117834371968 0.15419280101853 15.999 > 9 10 O 0.69684673344062 0.23117834371968 0.15419280101853 15.999 > 9 11 O 0.19684673344063 0.73117834371968 0.15419280101853 15.999 > 9 12 O 0.69684673344062 0.73117834371968 0.15419280101853 15.999 > 9 13 O 0.44684673344062 0.01882165628032 0.84580719898147 15.999 > 13 14 O 0.94684673344062 0.01882165628032 0.84580719898147 15.999 > 13 15 O 0.44684673344062 0.51882165628032 0.84580719898147 15.999 > 13 16 O 0.94684673344062 0.51882165628032 0.84580719898147 15.999 > 13 17 O 0.19684673344063 0.01882165628032 0.65419280101853 15.999 > 17 18 O 0.69684673344062 0.01882165628032 0.65419280101853 15.999 > 17 19 O 0.19684673344063 0.51882165628032 0.65419280101853 15.999 > 17 20 O 0.69684673344062 0.51882165628032 0.65419280101853 15.999 > 17 21 O 0.44684673344062 0.23117834371968 0.34580719898147 15.999 > 21 22 O 0.94684673344062 0.23117834371968 0.34580719898147 15.999 > 21 23 O 0.44684673344062 0.73117834371968 0.34580719898147 15.999 > 21 24 O 0.94684673344062 0.73117834371968 0.34580719898147 15.999 > 21 25 O 0.30315326655938 0.26882165628032 0.84580719898147 15.999 > 25 26 O 0.80315326655938 0.26882165628032 0.84580719898147 15.999 > 25 27 O 0.30315326655938 0.76882165628032 0.84580719898147 15.999 > 25 28 O 0.80315326655938 0.76882165628032 0.84580719898147 15.999 > 25 29 O 0.05315326655938 0.48117834371968 0.15419280101853 15.999 > 29 30 O 0.55315326655938 0.48117834371968 0.15419280101853 15.999 > 29 31 O 0.05315326655938 0.98117834371968 0.15419280101853 15.999 > 29 32 O 0.55315326655938 0.98117834371968 0.15419280101853 15.999 > 29 33 O 0.39946562461953 0.10255124644585 0.54441560305457 15.999 > 33 34 O 0.89946562461953 0.10255124644585 0.54441560305457 15.999 > 33 35 O 0.39946562461953 0.60255124644585 0.54441560305457 15.999 > 33 36 O 0.89946562461953 0.60255124644585 0.54441560305457 15.999 > 33 37 O 0.14946562461953 0.14744875355415 0.45558439694543 15.999 > 37 38 O 0.64946562461953 0.14744875355415 0.45558439694543 15.999 > 37 39 O 0.14946562461953 0.64744875355415 0.45558439694543 15.999 > 37 40 O 0.64946562461953 0.64744875355415 0.45558439694543 15.999 > 37 41 O 0.10053437538047 0.35255124644585 0.95558439694543 15.999 > 41 42 O 0.60053437538047 0.35255124644585 0.95558439694543 15.999 > 41 43 O 0.10053437538047 0.85255124644585 0.95558439694543 15.999 > 41 44 O 0.60053437538047 0.85255124644585 0.95558439694543 15.999 > 41 45 O 0.35053437538047 0.39744875355415 0.04441560305457 15.999 > 45 46 O 0.85053437538047 0.39744875355415 0.04441560305457 15.999 > 45 47 O 0.35053437538047 0.89744875355415 0.04441560305457 15.999 > 45 48 O 0.85053437538047 0.89744875355415 0.04441560305457 15.999 > 45 49 O 0.14946562461953 0.10255124644585 0.95558439694543 15.999 > 49 50 O 0.64946562461953 0.10255124644585 0.95558439694543 15.999 > 49 51 O 0.14946562461953 0.60255124644585 0.95558439694543 15.999 > 49 52 O 0.64946562461953 0.60255124644585 0.95558439694543 15.999 > 49 53 O 0.39946562461953 0.14744875355415 0.04441560305457 15.999 > 53 54 O 0.89946562461953 0.14744875355415 0.04441560305457 15.999 > 53 55 O 0.39946562461953 0.64744875355415 0.04441560305457 15.999 > 53 56 O 0.89946562461953 0.64744875355415 0.04441560305457 15.999 > 53 57 O 0.35053437538047 0.35255124644585 0.54441560305457 15.999 > 57 58 O 0.85053437538047 0.35255124644585 0.54441560305457 15.999 > 57 59 O 0.35053437538047 0.85255124644585 0.54441560305457 15.999 > 57 60 O 0.85053437538047 0.85255124644585 0.54441560305457 15.999 > 57 61 O 0.10053437538047 0.39744875355415 0.45558439694543 15.999 > 61 62 O 0.60053437538047 0.39744875355415 0.45558439694543 15.999 > 61 63 O 0.10053437538047 0.89744875355415 0.45558439694543 15.999 > 61 64 O 0.60053437538047 0.89744875355415 0.45558439694543 15.999 > 61 65 Na 0.49988060040849 0.02718484767925 0.33584530107649 22.990 > 65 66 Na 0.99988060040849 0.02718484767925 0.33584530107649 22.990 > 65 67 Na 0.49988060040849 0.52718484767925 0.33584530107649 22.990 > 65 68 Na 0.99988060040849 0.52718484767925 0.33584530107649 22.990 > 65 69 Na 0.24988060040849 0.22281515232075 0.66415469892351 22.990 > 69 70 Na 0.74988060040849 0.22281515232075 0.66415469892351 22.990 > 69 71 Na 0.24988060040849 0.72281515232075 0.66415469892351 22.990 > 69 72 Na 0.74988060040849 0.72281515232075 0.66415469892351 22.990 > 69 73 Na 0.00011939959151 0.27718484767925 0.16415469892351 22.990 > 73 74 Na 0.50011939959151 0.27718484767925 0.16415469892351 22.990 > 73 75 Na 0.00011939959151 0.77718484767925 0.16415469892351 22.990 > 73 76 Na 0.50011939959151 0.77718484767925 0.16415469892351 22.990 > 73 77 Na 0.25011939959151 0.47281515232075 0.83584530107649 22.990 > 77 78 Na 0.75011939959151 0.47281515232075 0.83584530107649 22.990 > 77 79 Na 0.25011939959151 0.97281515232075 0.83584530107649 22.990 > 77 80 Na 0.75011939959151 0.97281515232075 0.83584530107649 22.990 > 77 81 Na 0.24988060040849 0.02718484767925 0.16415469892351 22.990 > 81 82 Na 0.74988060040849 0.02718484767925 0.16415469892351 22.990 > 81 83 Na 0.24988060040849 0.52718484767925 0.16415469892351 22.990 > 81 84 Na 0.74988060040849 0.52718484767925 0.16415469892351 22.990 > 81 85 Na 0.49988060040849 0.22281515232075 0.83584530107649 22.990 > 85 86 Na 0.99988060040849 0.22281515232075 0.83584530107649 22.990 > 85 87 Na 0.49988060040849 0.72281515232075 0.83584530107649 22.990 > 85 88 Na 0.99988060040849 0.72281515232075 0.83584530107649 22.990 > 85 89 Na 0.25011939959151 0.27718484767925 0.33584530107649 22.990 > 89 90 Na 0.75011939959151 0.27718484767925 0.33584530107649 22.990 > 89 91 Na 0.25011939959151 0.77718484767925 0.33584530107649 22.990 > 89 92 Na 0.75011939959151 0.77718484767925 0.33584530107649 22.990 > 89 93 Na 0.00011939959151 0.47281515232075 0.66415469892351 22.990 > 93 94 Na 0.50011939959151 0.47281515232075 0.66415469892351 22.990 > 93 95 Na 0.00011939959151 0.97281515232075 0.66415469892351 22.990 > 93 96 Na 0.50011939959151 0.97281515232075 0.66415469892351 22.990 > 93 97 U 0.00000000000000 0.00000000000000 0.00000000000000 238.029 > 97 98 U 0.50000000000000 0.00000000000000 0.00000000000000 238.029 > 97 99 U 0.00000000000000 0.50000000000000 0.00000000000000 238.029 > 97 100 U 0.50000000000000 0.50000000000000 0.00000000000000 238.029 > 97 101 U 0.25000000000000 0.25000000000000 0.00000000000000 238.029 > 101 102 U 0.75000000000000 0.25000000000000 0.00000000000000 238.029 > 101 103 U 0.25000000000000 0.75000000000000 0.00000000000000 238.029 > 101 104 U 0.75000000000000 0.75000000000000 0.00000000000000 238.029 > 101 105 U 0.00000000000000 0.25000000000000 0.50000000000000 238.029 > 105 106 U 0.50000000000000 0.25000000000000 0.50000000000000 238.029 > 105 107 U 0.00000000000000 0.75000000000000 0.50000000000000 238.029 > 105 108 U 0.50000000000000 0.75000000000000 0.50000000000000 238.029 > 105 109 U 0.25000000000000 0.00000000000000 0.50000000000000 238.029 > 109 110 U 0.75000000000000 0.00000000000000 0.50000000000000 238.029 > 109 111 U 0.25000000000000 0.50000000000000 0.50000000000000 238.029 > 109 112 U 0.75000000000000 0.50000000000000 0.50000000000000 238.029 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.4098508 0.0000000 0.0000000 0.0000000 4.4440010 0.0000000 0.0000000 0.0000000 3.1541584 -------------------------- Born effective charges -------------------------- 1 O -1.1847567 0.0958975 0.5643397 0.0106327 -0.9851822 -0.1742390 0.5124299 -0.1908053 -2.6393226 2 O -1.1847567 -0.0958975 -0.5643397 -0.0106327 -0.9851822 -0.1742390 -0.5124299 -0.1908053 -2.6393226 3 O -1.1847567 -0.0958975 0.5643397 -0.0106327 -0.9851822 0.1742390 0.5124299 0.1908053 -2.6393226 4 O -1.1847567 0.0958975 -0.5643397 0.0106327 -0.9851822 0.1742390 -0.5124299 0.1908053 -2.6393226 5 O -1.1847567 0.0958975 0.5643397 0.0106327 -0.9851822 -0.1742390 0.5124299 -0.1908053 -2.6393226 6 O -1.1847567 -0.0958975 -0.5643397 -0.0106327 -0.9851822 -0.1742390 -0.5124299 -0.1908053 -2.6393226 7 O -1.1847567 -0.0958975 0.5643397 -0.0106327 -0.9851822 0.1742390 0.5124299 0.1908053 -2.6393226 8 O -1.1847567 0.0958975 -0.5643397 0.0106327 -0.9851822 0.1742390 -0.5124299 0.1908053 -2.6393226 9 O -3.1799705 -2.2030025 -0.0425864 -2.2207362 -3.3505317 0.1028333 -0.0505803 0.0649216 -0.7394880 10 O -3.1799705 2.2030025 0.0425864 2.2207362 -3.3505317 0.1028333 0.0505803 0.0649216 -0.7394880 11 O -3.1799705 2.2030025 -0.0425864 2.2207362 -3.3505317 -0.1028333 -0.0505803 -0.0649216 -0.7394880 12 O -3.1799705 -2.2030025 0.0425864 -2.2207362 -3.3505317 -0.1028333 0.0505803 -0.0649216 -0.7394880 13 O -3.1799705 -2.2030025 0.0425864 -2.2207362 -3.3505317 -0.1028333 0.0505803 -0.0649216 -0.7394880 14 O -3.1799705 2.2030025 -0.0425864 2.2207362 -3.3505317 -0.1028333 -0.0505803 -0.0649216 -0.7394880 15 O -3.1799705 2.2030025 0.0425864 2.2207362 -3.3505317 0.1028333 0.0505803 0.0649216 -0.7394880 16 O -3.1799705 -2.2030025 -0.0425864 -2.2207362 -3.3505317 0.1028333 -0.0505803 0.0649216 -0.7394880 17 Na 1.0489522 0.0282192 0.0352922 -0.0523802 1.0479018 -0.0034887 -0.1686514 0.0777248 1.2515824 18 Na 1.0489522 -0.0282192 -0.0352922 0.0523802 1.0479018 -0.0034887 0.1686514 0.0777248 1.2515824 19 Na 1.0489522 -0.0282192 0.0352922 0.0523802 1.0479018 0.0034887 -0.1686514 -0.0777248 1.2515824 20 Na 1.0489522 0.0282192 -0.0352922 -0.0523802 1.0479018 0.0034887 0.1686514 -0.0777248 1.2515824 21 Na 1.0489522 0.0282192 -0.0352922 -0.0523802 1.0479018 0.0034887 0.1686514 -0.0777248 1.2515824 22 Na 1.0489522 -0.0282192 0.0352922 0.0523802 1.0479018 0.0034887 -0.1686514 -0.0777248 1.2515824 23 Na 1.0489522 -0.0282192 -0.0352922 0.0523802 1.0479018 -0.0034887 0.1686514 0.0777248 1.2515824 24 Na 1.0489522 0.0282192 0.0352922 -0.0523802 1.0479018 -0.0034887 -0.1686514 0.0777248 1.2515824 25 U 6.6315498 -0.6604715 -0.6896825 0.5846075 6.5756242 -0.1717805 0.4291463 -0.2572769 4.2544563 26 U 6.6315498 0.6604715 0.6896825 -0.5846075 6.5756242 -0.1717805 -0.4291463 -0.2572769 4.2544563 27 U 6.6315498 0.6604715 -0.6896825 -0.5846075 6.5756242 0.1717805 0.4291463 0.2572769 4.2544563 28 U 6.6315498 -0.6604715 0.6896825 0.5846075 6.5756242 0.1717805 -0.4291463 0.2572769 4.2544563 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (yyy) 0.00000001 (yyy) 0.00000001 (yyy) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 9 8 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.56, Number of G-points: 305, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/75) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 75 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 1.086 ( 0.000 0.000 0.000) 0.000 1.290 ( 0.000 0.000 0.000) 0.000 1.932 ( 0.000 0.000 0.000) 0.000 2.321 ( 0.000 0.000 0.000) 0.000 3.060 ( 0.000 0.000 0.000) 0.000 3.077 ( 0.000 0.000 0.000) 0.000 3.177 ( 0.000 0.000 0.000) 0.000 3.268 ( 0.000 0.000 0.000) 0.000 3.324 ( 0.000 0.000 0.000) 0.000 3.829 ( 0.000 0.000 0.000) 0.000 3.903 ( 0.000 0.000 0.000) 0.000 3.941 ( 0.000 0.000 0.000) 0.000 4.038 ( 0.000 0.000 0.000) 0.000 4.196 ( 0.000 0.000 0.000) 0.000 4.283 ( 0.000 0.000 0.000) 0.000 4.377 ( 0.000 0.000 0.000) 0.000 4.652 ( 0.000 0.000 0.000) 0.000 4.738 ( 0.000 0.000 0.000) 0.000 4.802 ( 0.000 0.000 0.000) 0.000 4.935 ( 0.000 0.000 0.000) 0.000 4.970 ( 0.000 0.000 0.000) 0.000 5.181 ( 0.000 0.000 0.000) 0.000 5.277 ( 0.000 0.000 0.000) 0.000 5.387 ( 0.000 0.000 0.000) 0.000 5.409 ( 0.000 0.000 0.000) 0.000 5.422 ( 0.000 0.000 0.000) 0.000 5.427 ( 0.000 0.000 0.000) 0.000 5.520 ( 0.000 0.000 0.000) 0.000 5.566 ( 0.000 0.000 0.000) 0.000 5.628 ( 0.000 0.000 0.000) 0.000 5.708 ( 0.000 0.000 0.000) 0.000 5.870 ( 0.000 0.000 0.000) 0.000 6.122 ( 0.000 0.000 0.000) 0.000 6.233 ( 0.000 0.000 0.000) 0.000 6.345 ( 0.000 0.000 0.000) 0.000 6.406 ( 0.000 0.000 0.000) 0.000 6.421 ( 0.000 0.000 0.000) 0.000 6.642 ( 0.000 0.000 0.000) 0.000 6.688 ( 0.000 0.000 0.000) 0.000 6.819 ( 0.000 0.000 0.000) 0.000 6.906 ( 0.000 0.000 0.000) 0.000 6.988 ( 0.000 0.000 0.000) 0.000 6.993 ( 0.000 0.000 0.000) 0.000 7.748 ( 0.000 0.000 0.000) 0.000 7.787 ( 0.000 0.000 0.000) 0.000 8.000 ( 0.000 0.000 0.000) 0.000 8.079 ( 0.000 0.000 0.000) 0.000 8.216 ( 0.000 0.000 0.000) 0.000 8.321 ( 0.000 0.000 0.000) 0.000 8.529 ( 0.000 0.000 0.000) 0.000 8.670 ( 0.000 0.000 0.000) 0.000 8.915 ( 0.000 0.000 0.000) 0.000 8.944 ( 0.000 0.000 0.000) 0.000 9.052 ( 0.000 0.000 0.000) 0.000 9.107 ( 0.000 0.000 0.000) 0.000 9.222 ( 0.000 0.000 0.000) 0.000 9.545 ( 0.000 0.000 0.000) 0.000 9.642 ( 0.000 0.000 0.000) 0.000 9.936 ( 0.000 0.000 0.000) 0.000 9.939 ( 0.000 0.000 0.000) 0.000 10.063 ( 0.000 0.000 0.000) 0.000 10.693 ( 0.000 0.000 0.000) 0.000 10.753 ( 0.000 0.000 0.000) 0.000 10.764 ( 0.000 0.000 0.000) 0.000 11.080 ( 0.000 0.000 0.000) 0.000 11.163 ( 0.000 0.000 0.000) 0.000 11.167 ( 0.000 0.000 0.000) 0.000 13.185 ( 0.000 0.000 0.000) 0.000 13.195 ( 0.000 0.000 0.000) 0.000 13.626 ( 0.000 0.000 0.000) 0.000 13.640 ( 0.000 0.000 0.000) 0.000 15.479 ( 0.000 0.000 0.000) 0.000 16.168 ( 0.000 0.000 0.000) 0.000 20.519 ( 0.000 0.000 0.000) 0.000 20.913 ( 0.000 0.000 0.000) 0.000 20.960 ( 0.000 0.000 0.000) 0.000 21.333 ( 0.000 0.000 0.000) 0.000 21.994 ( 0.000 0.000 0.000) 0.000 22.867 ( 0.000 0.000 0.000) 0.000 22.869 ( 0.000 0.000 0.000) 0.000 23.593 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/75) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.416 ( 21.289 0.000 0.000) 21.289 0.581 ( 29.684 0.000 0.000) 29.684 0.702 ( 34.304 0.000 0.000) 34.304 1.273 ( 17.812 0.000 0.000) 17.812 1.472 ( 17.418 0.000 0.000) 17.418 2.078 ( 14.138 0.000 0.000) 14.138 2.219 ( -9.769 0.000 0.000) 9.769 2.773 ( -17.428 0.000 0.000) 17.428 3.061 ( -0.614 0.000 0.000) 0.614 3.168 ( -4.211 0.000 0.000) 4.211 3.274 ( -3.661 0.000 0.000) 3.661 3.594 ( 19.772 0.000 0.000) 19.772 3.674 ( -12.388 0.000 0.000) 12.388 3.961 ( 4.700 0.000 0.000) 4.700 3.970 ( 0.296 0.000 0.000) 0.296 4.027 ( -1.525 0.000 0.000) 1.525 4.183 ( -2.135 0.000 0.000) 2.135 4.325 ( 3.544 0.000 0.000) 3.544 4.389 ( 1.054 0.000 0.000) 1.054 4.599 ( -9.418 0.000 0.000) 9.418 4.752 ( 1.119 0.000 0.000) 1.119 4.812 ( 1.044 0.000 0.000) 1.044 4.873 ( -6.140 0.000 0.000) 6.140 4.929 ( -10.562 0.000 0.000) 10.562 5.087 ( -8.687 0.000 0.000) 8.687 5.096 ( -2.869 0.000 0.000) 2.869 5.258 ( -10.883 0.000 0.000) 10.883 5.320 ( -5.329 0.000 0.000) 5.329 5.424 ( -0.588 0.000 0.000) 0.588 5.487 ( -8.497 0.000 0.000) 8.497 5.544 ( -1.232 0.000 0.000) 1.232 5.570 ( 4.931 0.000 0.000) 4.931 5.574 ( -5.248 0.000 0.000) 5.248 5.726 ( 0.288 0.000 0.000) 0.288 6.042 ( 11.847 0.000 0.000) 11.847 6.100 ( -9.158 0.000 0.000) 9.158 6.164 ( 4.612 0.000 0.000) 4.612 6.374 ( -0.014 0.000 0.000) 0.014 6.389 ( -3.673 0.000 0.000) 3.673 6.406 ( -0.250 0.000 0.000) 0.250 6.639 ( -0.520 0.000 0.000) 0.520 6.647 ( -8.112 0.000 0.000) 8.112 6.938 ( -4.994 0.000 0.000) 4.994 6.953 ( 7.061 0.000 0.000) 7.061 7.024 ( 5.459 0.000 0.000) 5.459 7.226 ( 21.828 0.000 0.000) 21.828 7.774 ( -0.667 0.000 0.000) 0.667 7.802 ( 5.574 0.000 0.000) 5.574 7.985 ( -0.493 0.000 0.000) 0.493 8.077 ( -0.302 0.000 0.000) 0.302 8.239 ( 2.352 0.000 0.000) 2.352 8.355 ( 2.836 0.000 0.000) 2.836 8.477 ( -3.152 0.000 0.000) 3.152 8.647 ( -4.675 0.000 0.000) 4.675 9.005 ( 4.806 0.000 0.000) 4.806 9.150 ( 15.132 0.000 0.000) 15.132 9.213 ( -1.070 0.000 0.000) 1.070 9.269 ( 19.047 0.000 0.000) 19.047 9.495 ( 3.034 0.000 0.000) 3.034 9.525 ( -2.374 0.000 0.000) 2.374 9.593 ( -4.754 0.000 0.000) 4.754 9.892 ( -4.624 0.000 0.000) 4.624 10.045 ( 10.873 0.000 0.000) 10.873 10.630 ( 1.222 0.000 0.000) 1.222 10.710 ( -4.647 0.000 0.000) 4.647 10.731 ( -2.297 0.000 0.000) 2.297 10.737 ( 4.475 0.000 0.000) 4.475 11.103 ( 2.197 0.000 0.000) 2.197 11.158 ( -0.557 0.000 0.000) 0.557 11.207 ( 3.571 0.000 0.000) 3.571 13.108 ( -7.915 0.000 0.000) 7.915 13.115 ( -8.270 0.000 0.000) 8.270 13.917 ( 26.388 0.000 0.000) 26.388 15.581 ( 10.398 0.000 0.000) 10.398 16.182 ( 1.090 0.000 0.000) 1.090 18.764 ( -14.778 0.000 0.000) 14.778 20.589 ( 7.591 0.000 0.000) 7.591 20.932 ( 2.025 0.000 0.000) 2.025 21.371 ( 3.009 0.000 0.000) 3.009 21.914 ( 2.452 0.000 0.000) 2.452 22.072 ( 7.404 0.000 0.000) 7.404 22.834 ( -3.357 0.000 0.000) 3.357 22.843 ( -2.646 0.000 0.000) 2.646 23.450 ( -14.105 0.000 0.000) 14.105 ======================= Grid point 2 (3/75) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.815 ( 20.051 0.000 0.000) 20.051 1.135 ( 27.687 0.000 0.000) 27.687 1.284 ( 25.437 0.000 0.000) 25.437 1.698 ( 24.733 0.000 0.000) 24.733 1.888 ( 23.687 0.000 0.000) 23.687 2.002 ( -11.063 0.000 0.000) 11.063 2.387 ( 13.831 0.000 0.000) 13.831 2.480 ( -12.155 0.000 0.000) 12.155 3.088 ( 3.792 0.000 0.000) 3.792 3.093 ( -1.201 0.000 0.000) 1.201 3.156 ( -8.813 0.000 0.000) 8.813 3.397 ( -15.999 0.000 0.000) 15.999 3.949 ( 16.183 0.000 0.000) 16.183 3.959 ( -0.645 0.000 0.000) 0.645 3.962 ( -4.608 0.000 0.000) 4.608 4.039 ( 2.972 0.000 0.000) 2.972 4.162 ( 0.362 0.000 0.000) 0.362 4.367 ( -1.482 0.000 0.000) 1.482 4.403 ( 0.097 0.000 0.000) 0.097 4.406 ( -9.050 0.000 0.000) 9.050 4.665 ( -10.608 0.000 0.000) 10.608 4.711 ( -8.955 0.000 0.000) 8.955 4.758 ( -2.641 0.000 0.000) 2.641 4.840 ( 1.524 0.000 0.000) 1.524 4.898 ( -9.676 0.000 0.000) 9.676 5.082 ( -5.473 0.000 0.000) 5.473 5.164 ( 6.009 0.000 0.000) 6.009 5.191 ( -8.497 0.000 0.000) 8.497 5.329 ( -7.896 0.000 0.000) 7.896 5.413 ( -0.763 0.000 0.000) 0.763 5.464 ( -6.265 0.000 0.000) 6.265 5.467 ( -3.728 0.000 0.000) 3.728 5.550 ( -6.581 0.000 0.000) 6.581 5.705 ( -2.455 0.000 0.000) 2.455 5.939 ( -7.461 0.000 0.000) 7.461 6.214 ( -10.141 0.000 0.000) 10.141 6.262 ( 10.319 0.000 0.000) 10.319 6.318 ( 5.020 0.000 0.000) 5.020 6.324 ( -4.920 0.000 0.000) 4.920 6.387 ( -1.789 0.000 0.000) 1.789 6.528 ( -4.050 0.000 0.000) 4.050 6.615 ( -2.108 0.000 0.000) 2.108 6.849 ( -2.862 0.000 0.000) 2.862 6.997 ( -0.315 0.000 0.000) 0.315 7.267 ( 15.996 0.000 0.000) 15.996 7.673 ( 23.449 0.000 0.000) 23.449 7.786 ( 2.226 0.000 0.000) 2.226 7.962 ( 11.009 0.000 0.000) 11.009 8.005 ( 2.611 0.000 0.000) 2.611 8.061 ( -1.456 0.000 0.000) 1.456 8.308 ( 4.866 0.000 0.000) 4.866 8.399 ( 1.221 0.000 0.000) 1.221 8.451 ( 0.415 0.000 0.000) 0.415 8.630 ( 2.425 0.000 0.000) 2.425 9.070 ( 1.951 0.000 0.000) 1.951 9.175 ( -3.016 0.000 0.000) 3.016 9.297 ( -0.320 0.000 0.000) 0.320 9.415 ( -9.404 0.000 0.000) 9.404 9.501 ( -4.195 0.000 0.000) 4.195 9.703 ( 24.468 0.000 0.000) 24.468 9.718 ( 19.480 0.000 0.000) 19.480 9.770 ( -7.827 0.000 0.000) 7.827 10.316 ( 16.093 0.000 0.000) 16.093 10.617 ( -4.617 0.000 0.000) 4.617 10.669 ( -3.937 0.000 0.000) 3.937 10.682 ( 4.700 0.000 0.000) 4.700 10.864 ( 8.845 0.000 0.000) 8.845 11.147 ( 1.817 0.000 0.000) 1.817 11.164 ( 1.829 0.000 0.000) 1.829 11.262 ( 1.554 0.000 0.000) 1.554 12.880 ( -15.985 0.000 0.000) 15.985 12.883 ( -15.369 0.000 0.000) 15.369 14.523 ( 33.237 0.000 0.000) 33.237 15.866 ( 18.870 0.000 0.000) 18.870 16.183 ( -1.740 0.000 0.000) 1.740 18.383 ( -23.689 0.000 0.000) 23.689 20.821 ( 16.482 0.000 0.000) 16.482 20.989 ( 3.806 0.000 0.000) 3.806 21.409 ( 0.246 0.000 0.000) 0.246 21.997 ( 6.175 0.000 0.000) 6.175 22.242 ( 9.264 0.000 0.000) 9.264 22.743 ( -5.970 0.000 0.000) 5.970 22.774 ( -4.270 0.000 0.000) 4.270 23.094 ( -21.671 0.000 0.000) 21.671 ======================= Grid point 3 (4/75) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.185 ( 18.181 0.000 0.000) 18.181 1.638 ( 23.861 0.000 0.000) 23.861 1.657 ( 12.440 0.000 0.000) 12.440 1.856 ( -2.416 0.000 0.000) 2.416 2.143 ( -4.763 0.000 0.000) 4.763 2.184 ( 24.946 0.000 0.000) 24.946 2.484 ( -1.564 0.000 0.000) 1.564 2.490 ( 18.656 0.000 0.000) 18.656 2.934 ( -13.356 0.000 0.000) 13.356 3.070 ( -17.489 0.000 0.000) 17.489 3.145 ( 1.400 0.000 0.000) 1.400 3.193 ( 6.012 0.000 0.000) 6.012 3.933 ( 3.518 0.000 0.000) 3.518 3.965 ( 1.445 0.000 0.000) 1.445 4.067 ( -0.270 0.000 0.000) 0.270 4.169 ( 5.006 0.000 0.000) 5.006 4.174 ( -0.062 0.000 0.000) 0.062 4.232 ( -9.177 0.000 0.000) 9.177 4.308 ( 1.174 0.000 0.000) 1.174 4.396 ( -0.435 0.000 0.000) 0.435 4.544 ( -6.928 0.000 0.000) 6.928 4.609 ( 2.168 0.000 0.000) 2.168 4.677 ( -4.192 0.000 0.000) 4.192 4.756 ( -4.262 0.000 0.000) 4.262 4.827 ( -4.657 0.000 0.000) 4.657 5.051 ( -2.636 0.000 0.000) 2.636 5.070 ( 2.962 0.000 0.000) 2.962 5.193 ( -5.600 0.000 0.000) 5.600 5.283 ( 4.809 0.000 0.000) 4.809 5.329 ( -7.221 0.000 0.000) 7.221 5.347 ( -4.510 0.000 0.000) 4.510 5.351 ( -12.257 0.000 0.000) 12.257 5.493 ( 4.007 0.000 0.000) 4.007 5.637 ( -4.443 0.000 0.000) 4.443 5.803 ( -6.925 0.000 0.000) 6.925 5.874 ( -22.196 0.000 0.000) 22.196 6.228 ( -3.668 0.000 0.000) 3.668 6.336 ( -3.485 0.000 0.000) 3.485 6.428 ( 6.749 0.000 0.000) 6.749 6.447 ( 5.952 0.000 0.000) 5.952 6.481 ( -1.217 0.000 0.000) 1.217 6.560 ( -3.291 0.000 0.000) 3.291 6.840 ( 1.404 0.000 0.000) 1.404 6.972 ( -1.954 0.000 0.000) 1.954 7.563 ( 13.776 0.000 0.000) 13.776 7.859 ( 5.024 0.000 0.000) 5.024 7.997 ( 5.160 0.000 0.000) 5.160 8.016 ( -3.371 0.000 0.000) 3.371 8.155 ( 15.534 0.000 0.000) 15.534 8.218 ( 15.271 0.000 0.000) 15.271 8.400 ( -0.939 0.000 0.000) 0.939 8.425 ( 7.121 0.000 0.000) 7.121 8.489 ( 4.218 0.000 0.000) 4.218 8.705 ( 4.171 0.000 0.000) 4.171 9.088 ( -6.205 0.000 0.000) 6.205 9.109 ( 3.047 0.000 0.000) 3.047 9.192 ( -13.389 0.000 0.000) 13.389 9.243 ( -3.515 0.000 0.000) 3.515 9.410 ( -5.385 0.000 0.000) 5.385 9.597 ( -10.051 0.000 0.000) 10.051 10.093 ( 16.870 0.000 0.000) 16.870 10.139 ( 18.810 0.000 0.000) 18.810 10.535 ( -3.992 0.000 0.000) 3.992 10.589 ( -4.220 0.000 0.000) 4.220 10.641 ( 17.265 0.000 0.000) 17.265 10.823 ( 9.602 0.000 0.000) 9.602 11.096 ( 16.225 0.000 0.000) 16.225 11.157 ( -1.139 0.000 0.000) 1.139 11.255 ( -2.473 0.000 0.000) 2.473 11.261 ( 9.437 0.000 0.000) 9.437 12.506 ( -22.619 0.000 0.000) 22.619 12.522 ( -21.906 0.000 0.000) 21.906 15.114 ( 27.204 0.000 0.000) 27.204 16.096 ( -7.579 0.000 0.000) 7.579 16.289 ( 24.568 0.000 0.000) 24.568 17.884 ( -27.577 0.000 0.000) 27.577 21.076 ( 5.106 0.000 0.000) 5.106 21.208 ( 23.068 0.000 0.000) 23.068 21.375 ( -3.442 0.000 0.000) 3.442 22.139 ( 8.194 0.000 0.000) 8.194 22.403 ( 7.229 0.000 0.000) 7.229 22.611 ( -7.488 0.000 0.000) 7.488 22.641 ( -22.123 0.000 0.000) 22.123 22.695 ( -6.518 0.000 0.000) 6.518 ======================= Grid point 4 (5/75) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.507 ( 14.940 0.000 0.000) 14.940 1.723 ( -5.618 0.000 0.000) 5.618 1.847 ( 5.160 0.000 0.000) 5.160 1.986 ( -8.640 0.000 0.000) 8.640 2.124 ( 22.473 0.000 0.000) 22.473 2.509 ( 6.735 0.000 0.000) 6.735 2.530 ( -18.280 0.000 0.000) 18.280 2.623 ( 16.555 0.000 0.000) 16.555 2.761 ( -10.150 0.000 0.000) 10.150 2.989 ( 18.778 0.000 0.000) 18.778 3.007 ( -14.371 0.000 0.000) 14.371 3.237 ( -4.412 0.000 0.000) 4.412 4.001 ( 1.452 0.000 0.000) 1.452 4.004 ( 1.647 0.000 0.000) 1.647 4.052 ( 0.678 0.000 0.000) 0.678 4.109 ( -2.365 0.000 0.000) 2.365 4.132 ( -6.082 0.000 0.000) 6.082 4.139 ( -3.214 0.000 0.000) 3.214 4.404 ( 1.498 0.000 0.000) 1.498 4.453 ( -3.428 0.000 0.000) 3.428 4.548 ( 20.480 0.000 0.000) 20.480 4.654 ( 1.558 0.000 0.000) 1.558 4.667 ( 2.721 0.000 0.000) 2.721 4.713 ( -4.811 0.000 0.000) 4.811 4.736 ( 1.790 0.000 0.000) 1.790 5.023 ( -19.805 0.000 0.000) 19.805 5.089 ( 4.606 0.000 0.000) 4.606 5.153 ( 5.009 0.000 0.000) 5.009 5.164 ( 4.492 0.000 0.000) 4.492 5.198 ( -6.187 0.000 0.000) 6.187 5.255 ( -5.089 0.000 0.000) 5.089 5.367 ( -6.425 0.000 0.000) 6.425 5.478 ( -8.176 0.000 0.000) 8.176 5.541 ( -5.329 0.000 0.000) 5.329 5.578 ( 4.600 0.000 0.000) 4.600 5.677 ( -5.875 0.000 0.000) 5.875 6.206 ( 1.315 0.000 0.000) 1.315 6.262 ( -3.854 0.000 0.000) 3.854 6.475 ( 0.502 0.000 0.000) 0.502 6.502 ( -2.385 0.000 0.000) 2.385 6.518 ( 2.569 0.000 0.000) 2.569 6.525 ( 1.933 0.000 0.000) 1.933 6.881 ( 2.480 0.000 0.000) 2.480 6.929 ( -2.411 0.000 0.000) 2.411 7.784 ( 9.274 0.000 0.000) 9.274 7.928 ( -5.864 0.000 0.000) 5.864 7.960 ( 4.847 0.000 0.000) 4.847 8.022 ( -1.204 0.000 0.000) 1.204 8.341 ( 3.146 0.000 0.000) 3.146 8.374 ( -1.427 0.000 0.000) 1.427 8.518 ( 13.693 0.000 0.000) 13.693 8.564 ( 6.240 0.000 0.000) 6.240 8.678 ( 14.166 0.000 0.000) 14.166 8.748 ( 0.834 0.000 0.000) 0.834 8.915 ( -14.651 0.000 0.000) 14.651 8.927 ( -10.739 0.000 0.000) 10.739 9.211 ( 7.650 0.000 0.000) 7.650 9.217 ( 1.753 0.000 0.000) 1.753 9.299 ( -5.773 0.000 0.000) 5.773 9.393 ( -10.669 0.000 0.000) 10.669 10.332 ( 8.528 0.000 0.000) 8.528 10.394 ( 8.389 0.000 0.000) 8.389 10.454 ( -4.801 0.000 0.000) 4.801 10.508 ( -4.429 0.000 0.000) 4.429 10.932 ( 11.727 0.000 0.000) 11.727 11.014 ( 9.389 0.000 0.000) 9.389 11.094 ( -5.561 0.000 0.000) 5.561 11.168 ( -6.394 0.000 0.000) 6.394 11.507 ( 25.580 0.000 0.000) 25.580 11.571 ( 22.455 0.000 0.000) 22.455 12.024 ( -26.878 0.000 0.000) 26.878 12.055 ( -25.931 0.000 0.000) 25.931 15.565 ( 19.934 0.000 0.000) 19.934 15.889 ( -13.803 0.000 0.000) 13.803 16.795 ( 27.637 0.000 0.000) 27.637 17.340 ( -28.592 0.000 0.000) 28.592 21.181 ( 5.690 0.000 0.000) 5.690 21.289 ( -5.282 0.000 0.000) 5.282 21.681 ( 25.411 0.000 0.000) 25.411 22.170 ( -25.138 0.000 0.000) 25.138 22.301 ( 8.396 0.000 0.000) 8.396 22.460 ( -8.134 0.000 0.000) 8.134 22.520 ( 5.015 0.000 0.000) 5.015 22.607 ( -4.283 0.000 0.000) 4.283 ======================= Grid point 9 (6/75) ======================= q-point: ( 0.00 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.428 ( 0.000 19.471 0.000) 19.471 0.641 ( 0.000 29.543 0.000) 29.543 0.928 ( 0.000 42.011 0.000) 42.011 1.372 ( 0.000 23.498 0.000) 23.498 1.492 ( 0.000 17.253 0.000) 17.253 2.065 ( 0.000 11.978 0.000) 11.978 2.283 ( 0.000 -6.667 0.000) 6.667 2.809 ( 0.000 -20.609 0.000) 20.609 2.988 ( 0.000 -15.779 0.000) 15.779 3.029 ( 0.000 -6.271 0.000) 6.271 3.303 ( 0.000 0.007 0.000) 0.007 3.362 ( 0.000 7.780 0.000) 7.780 3.804 ( 0.000 -1.830 0.000) 1.830 3.891 ( 0.000 -1.638 0.000) 1.638 4.044 ( 0.000 -13.639 0.000) 13.639 4.088 ( 0.000 4.119 0.000) 4.119 4.094 ( 0.000 7.228 0.000) 7.228 4.247 ( 0.000 -0.948 0.000) 0.948 4.313 ( 0.000 -13.802 0.000) 13.802 4.639 ( 0.000 -10.139 0.000) 10.139 4.707 ( 0.000 3.437 0.000) 3.437 4.753 ( 0.000 -15.599 0.000) 15.599 4.892 ( 0.000 8.310 0.000) 8.310 4.923 ( 0.000 -1.258 0.000) 1.258 5.129 ( 0.000 -2.597 0.000) 2.597 5.221 ( 0.000 0.974 0.000) 0.974 5.330 ( 0.000 -6.836 0.000) 6.836 5.361 ( 0.000 -5.057 0.000) 5.057 5.516 ( 0.000 9.377 0.000) 9.377 5.549 ( 0.000 -1.200 0.000) 1.200 5.624 ( 0.000 7.424 0.000) 7.424 5.690 ( 0.000 4.251 0.000) 4.251 5.717 ( 0.000 14.340 0.000) 14.340 5.760 ( 0.000 6.533 0.000) 6.533 5.882 ( 0.000 1.095 0.000) 1.095 6.175 ( 0.000 4.874 0.000) 4.874 6.218 ( 0.000 -1.269 0.000) 1.269 6.352 ( 0.000 0.392 0.000) 0.392 6.425 ( 0.000 -2.920 0.000) 2.920 6.455 ( 0.000 3.153 0.000) 3.153 6.585 ( 0.000 -5.253 0.000) 5.253 6.682 ( 0.000 -0.324 0.000) 0.324 6.754 ( 0.000 -5.503 0.000) 5.503 6.903 ( 0.000 -0.593 0.000) 0.593 6.964 ( 0.000 -1.826 0.000) 1.826 7.145 ( 0.000 11.177 0.000) 11.177 7.776 ( 0.000 2.324 0.000) 2.324 7.805 ( 0.000 -5.304 0.000) 5.304 8.052 ( 0.000 -2.702 0.000) 2.702 8.280 ( 0.000 -3.888 0.000) 3.888 8.494 ( 0.000 -4.016 0.000) 4.016 8.593 ( 0.000 21.753 0.000) 21.753 8.623 ( 0.000 7.818 0.000) 7.818 8.709 ( 0.000 3.426 0.000) 3.426 8.972 ( 0.000 3.108 0.000) 3.108 8.999 ( 0.000 6.044 0.000) 6.044 9.068 ( 0.000 -4.075 0.000) 4.075 9.108 ( 0.000 4.420 0.000) 4.420 9.436 ( 0.000 12.324 0.000) 12.324 9.636 ( 0.000 0.188 0.000) 0.188 9.706 ( 0.000 14.719 0.000) 14.719 9.766 ( 0.000 -10.710 0.000) 10.710 9.973 ( 0.000 2.856 0.000) 2.856 10.155 ( 0.000 3.805 0.000) 3.805 10.671 ( 0.000 -0.500 0.000) 0.500 10.752 ( 0.000 -1.172 0.000) 1.172 10.789 ( 0.000 2.247 0.000) 2.247 11.045 ( 0.000 -3.184 0.000) 3.184 11.126 ( 0.000 -3.437 0.000) 3.437 11.127 ( 0.000 -3.079 0.000) 3.079 13.510 ( 0.000 -10.874 0.000) 10.874 13.530 ( 0.000 -10.367 0.000) 10.367 13.619 ( 0.000 35.520 0.000) 35.520 15.487 ( 0.000 0.701 0.000) 0.701 16.308 ( 0.000 13.035 0.000) 13.035 19.636 ( 0.000 -19.791 0.000) 19.791 20.530 ( 0.000 1.074 0.000) 1.074 20.895 ( 0.000 -1.612 0.000) 1.612 21.065 ( 0.000 9.716 0.000) 9.716 21.484 ( 0.000 12.202 0.000) 12.202 22.034 ( 0.000 3.748 0.000) 3.748 22.827 ( 0.000 -3.895 0.000) 3.895 22.837 ( 0.000 -2.769 0.000) 2.769 23.475 ( 0.000 -13.909 0.000) 13.909 ======================= Grid point 10 (7/75) ======================= q-point: ( 0.11 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.607 ( 15.668 14.610 0.000) 21.423 0.664 ( 10.811 21.268 0.000) 23.858 1.289 ( 26.370 33.945 0.000) 42.984 1.342 ( 4.707 10.671 0.000) 11.663 1.766 ( 20.056 21.462 0.000) 29.375 2.151 ( -10.319 -5.675 0.000) 11.776 2.198 ( 12.517 10.399 0.000) 16.273 2.681 ( -10.578 -10.956 0.000) 15.229 2.945 ( -2.744 -13.135 0.000) 13.419 3.042 ( 0.425 -7.652 0.000) 7.664 3.268 ( -3.814 -0.470 0.000) 3.843 3.421 ( 2.177 -3.037 0.000) 3.737 3.754 ( -2.958 0.322 0.000) 2.975 3.956 ( 1.153 -3.314 0.000) 3.508 4.006 ( 0.050 -7.711 0.000) 7.712 4.108 ( 1.446 5.791 0.000) 5.968 4.111 ( 1.609 1.562 0.000) 2.242 4.244 ( -2.964 -10.902 0.000) 11.298 4.307 ( 5.359 1.080 0.000) 5.466 4.603 ( -9.525 1.679 0.000) 9.672 4.655 ( 1.053 -7.968 0.000) 8.038 4.764 ( -1.622 -19.090 0.000) 19.158 4.865 ( -5.194 -1.212 0.000) 5.333 4.911 ( -1.577 7.080 0.000) 7.254 4.952 ( -9.786 0.547 0.000) 9.801 5.154 ( -5.721 3.811 0.000) 6.874 5.308 ( -7.147 -0.391 0.000) 7.158 5.327 ( -3.641 -6.664 0.000) 7.594 5.433 ( -6.932 1.698 0.000) 7.136 5.522 ( -1.228 7.386 0.000) 7.488 5.548 ( -4.369 1.859 0.000) 4.748 5.608 ( -7.150 2.707 0.000) 7.646 5.741 ( 0.196 3.568 0.000) 3.573 5.774 ( 2.791 12.510 0.000) 12.818 6.065 ( 12.154 2.144 0.000) 12.342 6.086 ( -8.477 -0.153 0.000) 8.478 6.239 ( 2.858 4.925 0.000) 5.694 6.360 ( -0.270 -1.027 0.000) 1.062 6.406 ( -0.813 -0.565 0.000) 0.990 6.430 ( -2.660 3.928 0.000) 4.744 6.579 ( -0.542 -4.741 0.000) 4.772 6.628 ( -7.373 -1.835 0.000) 7.598 6.842 ( 13.381 -4.669 0.000) 14.172 6.915 ( -3.153 -1.743 0.000) 3.603 7.132 ( -0.926 9.267 0.000) 9.313 7.165 ( 18.609 -4.891 0.000) 19.241 7.811 ( 4.005 2.094 0.000) 4.519 7.840 ( 3.481 -5.291 0.000) 6.334 8.050 ( -0.083 -2.465 0.000) 2.466 8.170 ( -13.636 17.428 0.000) 22.129 8.298 ( -3.144 -0.920 0.000) 3.276 8.370 ( -6.456 2.358 0.000) 6.874 8.612 ( -0.951 12.274 0.000) 12.311 8.743 ( -2.227 6.119 0.000) 6.512 8.965 ( 8.182 -5.857 0.000) 10.062 9.046 ( 5.329 4.836 0.000) 7.196 9.242 ( 10.663 -0.719 0.000) 10.687 9.354 ( 0.471 -5.360 0.000) 5.380 9.523 ( 12.369 13.968 0.000) 18.657 9.612 ( -3.264 1.875 0.000) 3.764 9.725 ( 3.247 15.624 0.000) 15.958 9.841 ( -0.090 -6.305 0.000) 6.305 10.071 ( 10.428 2.833 0.000) 10.806 10.316 ( 13.414 -9.677 0.000) 16.540 10.690 ( 1.123 -0.399 0.000) 1.192 10.705 ( -3.768 -0.363 0.000) 3.786 10.804 ( 2.449 3.764 0.000) 4.490 11.075 ( 2.777 -2.690 0.000) 3.866 11.128 ( 0.641 -2.269 0.000) 2.358 11.182 ( 4.453 -2.275 0.000) 5.000 13.362 ( -10.548 13.167 0.000) 16.870 13.419 ( -8.765 5.700 0.000) 10.455 13.954 ( 26.065 9.779 0.000) 27.839 15.584 ( 9.864 0.213 0.000) 9.866 16.310 ( -0.128 11.903 0.000) 11.904 18.963 ( -38.316 3.912 0.000) 38.515 20.602 ( 7.593 1.129 0.000) 7.676 20.916 ( 2.087 -1.547 0.000) 2.598 21.322 ( 6.796 -4.001 0.000) 7.887 21.708 ( 16.505 -0.779 0.000) 16.523 22.098 ( 6.135 2.529 0.000) 6.635 22.801 ( -2.596 -3.857 0.000) 4.649 22.804 ( -3.393 -2.795 0.000) 4.396 23.332 ( -13.664 -11.730 0.000) 18.008 ======================= Grid point 11 (8/75) ======================= q-point: ( 0.22 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.946 ( 18.496 11.165 0.000) 21.605 1.005 ( 21.353 4.016 0.000) 21.727 1.580 ( 18.729 -2.529 0.000) 18.899 1.773 ( 21.996 28.654 0.000) 36.123 1.938 ( -9.709 -5.191 0.000) 11.010 2.167 ( 18.596 18.118 0.000) 25.963 2.488 ( 12.305 9.315 0.000) 15.433 2.489 ( -6.404 -1.427 0.000) 6.561 2.913 ( 1.118 -12.207 0.000) 12.258 3.087 ( 6.031 -4.897 0.000) 7.769 3.135 ( -10.690 -2.601 0.000) 11.002 3.350 ( -8.329 -1.229 0.000) 8.419 3.755 ( 2.353 -5.724 0.000) 6.189 3.855 ( -7.137 -7.913 0.000) 10.656 4.071 ( 2.180 -0.873 0.000) 2.349 4.144 ( 1.898 0.936 0.000) 2.116 4.145 ( 1.544 1.285 0.000) 2.009 4.247 ( 2.611 -11.192 0.000) 11.493 4.388 ( -1.267 2.543 0.000) 2.841 4.407 ( -9.108 0.108 0.000) 9.109 4.573 ( -5.174 -6.732 0.000) 8.491 4.692 ( -1.205 -6.573 0.000) 6.683 4.770 ( -6.598 4.323 0.000) 7.888 4.792 ( -9.867 3.115 0.000) 10.347 4.930 ( 4.508 -7.780 0.000) 8.991 5.064 ( -3.051 7.935 0.000) 8.502 5.127 ( -8.132 -1.004 0.000) 8.194 5.241 ( -4.181 -6.272 0.000) 7.538 5.303 ( -8.601 2.812 0.000) 9.049 5.405 ( -7.779 0.199 0.000) 7.782 5.444 ( -6.597 -0.767 0.000) 6.641 5.552 ( 0.595 5.587 0.000) 5.619 5.730 ( -1.668 5.483 0.000) 5.731 5.777 ( -2.941 13.074 0.000) 13.400 5.903 ( -10.337 -2.468 0.000) 10.628 6.208 ( -8.278 -0.564 0.000) 8.297 6.279 ( 9.408 1.220 0.000) 9.487 6.333 ( -5.955 1.208 0.000) 6.076 6.393 ( -0.752 0.614 0.000) 0.971 6.408 ( 4.477 7.548 0.000) 8.776 6.506 ( -4.278 -2.138 0.000) 4.783 6.562 ( -1.308 -3.763 0.000) 3.984 6.867 ( -0.967 1.746 0.000) 1.996 7.082 ( 2.128 5.785 0.000) 6.164 7.150 ( 11.004 -6.530 0.000) 12.796 7.546 ( 19.517 -9.850 0.000) 21.862 7.914 ( 2.979 -6.058 0.000) 6.751 7.941 ( 9.077 3.707 0.000) 9.805 8.033 ( -1.137 12.683 0.000) 12.734 8.065 ( 2.443 -0.350 0.000) 2.468 8.305 ( 2.355 -5.417 0.000) 5.907 8.310 ( 0.346 0.058 0.000) 0.351 8.588 ( -0.924 8.662 0.000) 8.711 8.723 ( -0.560 4.334 0.000) 4.370 9.064 ( 1.800 -6.502 0.000) 6.747 9.116 ( 2.100 4.787 0.000) 5.227 9.300 ( -4.564 -2.496 0.000) 5.201 9.354 ( -2.283 -4.022 0.000) 4.625 9.511 ( -5.521 2.716 0.000) 6.152 9.712 ( -3.310 -2.959 0.000) 4.440 9.884 ( 15.404 12.485 0.000) 19.828 9.911 ( 15.843 13.992 0.000) 21.137 10.340 ( 15.872 2.843 0.000) 16.124 10.531 ( 8.251 -7.746 0.000) 11.317 10.644 ( -1.888 2.845 0.000) 3.415 10.695 ( 0.584 0.971 0.000) 1.133 10.924 ( 10.406 6.845 0.000) 12.456 11.131 ( 2.518 -1.550 0.000) 2.957 11.163 ( 3.351 0.233 0.000) 3.359 11.264 ( 3.863 0.664 0.000) 3.920 13.111 ( -15.978 17.642 0.000) 23.802 13.183 ( -15.724 18.199 0.000) 24.051 14.530 ( 31.541 2.054 0.000) 31.608 15.856 ( 17.950 -1.116 0.000) 17.985 16.282 ( -3.396 9.219 0.000) 9.824 18.342 ( -28.832 -4.683 0.000) 29.210 20.827 ( 15.662 0.441 0.000) 15.668 20.974 ( 3.978 -1.335 0.000) 4.196 21.384 ( 0.733 -1.586 0.000) 1.747 21.943 ( 9.320 -2.011 0.000) 9.535 22.241 ( 7.904 0.076 0.000) 7.904 22.712 ( -6.012 -2.847 0.000) 6.651 22.733 ( -4.319 -3.875 0.000) 5.803 22.995 ( -20.275 -9.063 0.000) 22.208 ======================= Grid point 12 (9/75) ======================= q-point: ( 0.33 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.296 ( 17.504 9.950 0.000) 20.134 1.418 ( 20.585 -2.965 0.000) 20.797 1.822 ( -1.208 -2.303 0.000) 2.600 2.003 ( 23.402 -9.722 0.000) 25.341 2.079 ( 7.547 19.931 0.000) 21.312 2.204 ( -8.274 4.770 0.000) 9.551 2.568 ( 1.385 8.738 0.000) 8.847 2.699 ( 21.382 11.395 0.000) 24.228 2.849 ( -18.500 -5.707 0.000) 19.360 2.979 ( 0.896 -10.269 0.000) 10.308 3.162 ( -10.503 7.632 0.000) 12.983 3.299 ( 11.988 3.295 0.000) 12.432 3.766 ( 0.798 -10.228 0.000) 10.259 3.813 ( 3.407 -8.902 0.000) 9.532 4.076 ( -1.294 -2.680 0.000) 2.976 4.125 ( -3.932 -4.857 0.000) 6.249 4.157 ( -1.949 -1.876 0.000) 2.706 4.242 ( -8.048 -2.496 0.000) 8.427 4.305 ( 1.539 -1.952 0.000) 2.486 4.333 ( 4.916 -3.960 0.000) 6.312 4.581 ( -4.392 -0.188 0.000) 4.396 4.589 ( -9.356 -1.562 0.000) 9.485 4.632 ( -2.806 -3.675 0.000) 4.624 4.683 ( 1.106 8.467 0.000) 8.539 5.000 ( 2.509 -6.043 0.000) 6.543 5.033 ( -0.315 5.106 0.000) 5.115 5.089 ( 2.573 -5.212 0.000) 5.812 5.093 ( -10.390 1.972 0.000) 10.576 5.194 ( -0.730 0.994 0.000) 1.233 5.305 ( -3.827 -2.913 0.000) 4.809 5.305 ( -7.113 0.155 0.000) 7.115 5.573 ( 1.020 3.084 0.000) 3.248 5.671 ( -9.808 -0.079 0.000) 9.808 5.683 ( -10.647 7.312 0.000) 12.916 5.684 ( -2.630 9.038 0.000) 9.412 5.948 ( -15.796 3.779 0.000) 16.242 6.232 ( -3.215 0.434 0.000) 3.244 6.336 ( -2.811 0.155 0.000) 2.815 6.443 ( 4.655 -0.033 0.000) 4.655 6.460 ( -0.706 -1.163 0.000) 1.360 6.511 ( 4.442 5.141 0.000) 6.795 6.536 ( -0.656 -0.382 0.000) 0.759 6.882 ( 2.135 3.647 0.000) 4.226 7.044 ( -2.879 5.921 0.000) 6.584 7.413 ( 12.974 -10.168 0.000) 16.483 7.852 ( 9.242 -11.345 0.000) 14.633 7.924 ( -0.177 -6.757 0.000) 6.759 8.023 ( 1.717 10.802 0.000) 10.938 8.158 ( 6.386 -0.750 0.000) 6.430 8.193 ( 13.104 -1.547 0.000) 13.195 8.364 ( 3.711 -2.252 0.000) 4.341 8.397 ( 9.127 -1.707 0.000) 9.285 8.583 ( 0.328 5.428 0.000) 5.437 8.709 ( -0.937 -1.903 0.000) 2.121 9.048 ( -3.739 -3.143 0.000) 4.885 9.146 ( -1.547 3.060 0.000) 3.429 9.195 ( -8.288 -0.189 0.000) 8.290 9.205 ( -4.057 -3.057 0.000) 5.080 9.416 ( -5.416 1.167 0.000) 5.540 9.572 ( -8.699 -2.559 0.000) 9.068 10.208 ( 14.338 9.737 0.000) 17.332 10.224 ( 14.009 6.376 0.000) 15.391 10.549 ( 1.635 2.241 0.000) 2.774 10.584 ( -1.597 0.171 0.000) 1.606 10.721 ( 12.556 6.028 0.000) 13.928 10.803 ( 9.766 -1.042 0.000) 9.821 11.148 ( 0.461 -0.073 0.000) 0.466 11.216 ( -0.254 -1.190 0.000) 1.217 11.227 ( 19.891 12.925 0.000) 23.721 11.402 ( 13.927 12.000 0.000) 18.384 12.741 ( -22.383 19.905 0.000) 29.953 12.816 ( -22.314 22.603 0.000) 31.762 15.105 ( 27.284 -0.478 0.000) 27.288 16.162 ( -9.282 6.153 0.000) 11.136 16.258 ( 23.420 -3.015 0.000) 23.613 17.800 ( -27.900 -7.855 0.000) 28.985 21.061 ( 5.348 -1.268 0.000) 5.496 21.195 ( 21.589 -1.292 0.000) 21.628 21.359 ( -3.052 -0.986 0.000) 3.207 22.107 ( 8.011 -2.257 0.000) 8.323 22.381 ( 6.417 -1.904 0.000) 6.693 22.561 ( -21.119 -7.294 0.000) 22.343 22.580 ( -7.464 -2.838 0.000) 7.985 22.662 ( -6.065 -3.097 0.000) 6.810 ======================= Grid point 13 (10/75) ======================= q-point: ( 0.44 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.604 ( 13.654 9.042 0.000) 16.376 1.714 ( 6.122 1.630 0.000) 6.335 1.898 ( 6.028 2.890 0.000) 6.685 2.018 ( -8.698 3.113 0.000) 9.239 2.116 ( 5.625 0.110 0.000) 5.626 2.396 ( -3.981 -9.325 0.000) 10.139 2.518 ( 4.279 -8.152 0.000) 9.207 2.683 ( 7.906 13.930 0.000) 16.017 2.862 ( -11.438 -9.996 0.000) 15.191 2.917 ( -9.037 12.068 0.000) 15.077 3.136 ( 16.815 10.486 0.000) 19.816 3.372 ( -4.729 9.221 0.000) 10.363 3.870 ( 5.206 -9.807 0.000) 11.103 3.877 ( 2.842 -9.202 0.000) 9.631 4.032 ( -2.062 -2.863 0.000) 3.528 4.053 ( -1.810 -5.019 0.000) 5.336 4.082 ( -3.901 -5.864 0.000) 7.044 4.099 ( -7.082 -3.382 0.000) 7.848 4.398 ( 5.371 -2.302 0.000) 5.843 4.460 ( 3.996 -1.075 0.000) 4.138 4.476 ( -4.446 1.482 0.000) 4.687 4.548 ( -4.824 -3.363 0.000) 5.880 4.573 ( 13.048 -5.503 0.000) 14.161 4.746 ( 1.280 -1.769 0.000) 2.183 4.926 ( -5.363 5.619 0.000) 7.767 4.972 ( -8.816 0.492 0.000) 8.830 5.086 ( 4.990 -3.319 0.000) 5.993 5.113 ( 1.963 -2.578 0.000) 3.241 5.202 ( 0.559 2.421 0.000) 2.485 5.244 ( 0.058 -0.720 0.000) 0.722 5.250 ( -0.826 1.082 0.000) 1.361 5.361 ( -16.106 -3.052 0.000) 16.393 5.567 ( -1.563 3.479 0.000) 3.814 5.569 ( -3.166 11.793 0.000) 12.211 5.661 ( 0.841 8.364 0.000) 8.406 5.725 ( -6.583 4.053 0.000) 7.731 6.214 ( 1.228 0.732 0.000) 1.430 6.266 ( -3.730 0.373 0.000) 3.748 6.456 ( 0.222 -1.172 0.000) 1.193 6.467 ( -0.738 -2.081 0.000) 2.208 6.563 ( 1.947 3.335 0.000) 3.862 6.570 ( 1.407 3.860 0.000) 4.108 6.933 ( 2.869 4.405 0.000) 5.257 6.988 ( -2.896 4.969 0.000) 5.751 7.636 ( 10.225 -10.315 0.000) 14.524 7.804 ( -7.111 -9.309 0.000) 11.714 8.016 ( 3.787 -3.103 0.000) 4.896 8.047 ( 0.236 4.018 0.000) 4.025 8.272 ( 4.748 -4.048 0.000) 6.240 8.324 ( -0.104 -2.901 0.000) 2.903 8.532 ( 11.554 0.490 0.000) 11.565 8.592 ( 1.975 1.624 0.000) 2.557 8.642 ( 13.050 -3.371 0.000) 13.478 8.697 ( 1.598 -4.597 0.000) 4.867 8.897 ( -11.237 -3.025 0.000) 11.637 8.905 ( -14.799 -0.927 0.000) 14.828 9.199 ( 3.230 -1.060 0.000) 3.399 9.250 ( 5.890 2.682 0.000) 6.471 9.300 ( -5.832 0.004 0.000) 5.832 9.401 ( -8.720 -0.192 0.000) 8.722 10.406 ( 6.568 6.603 0.000) 9.314 10.416 ( 5.984 2.987 0.000) 6.688 10.528 ( -2.294 5.820 0.000) 6.256 10.535 ( -2.922 2.839 0.000) 4.074 10.952 ( 9.664 1.469 0.000) 9.775 10.992 ( 8.664 -1.365 0.000) 8.770 11.103 ( -4.285 0.502 0.000) 4.314 11.152 ( -5.784 -1.034 0.000) 5.875 11.710 ( 28.122 19.065 0.000) 33.975 11.807 ( 26.087 20.947 0.000) 33.456 12.258 ( -27.308 20.746 0.000) 34.294 12.336 ( -27.011 23.493 0.000) 35.799 15.571 ( 21.197 0.585 0.000) 21.205 15.924 ( -15.428 3.162 0.000) 15.749 16.741 ( 26.425 -5.184 0.000) 26.929 17.264 ( -27.656 -7.154 0.000) 28.566 21.169 ( 5.775 -0.951 0.000) 5.853 21.277 ( -5.193 -0.801 0.000) 5.254 21.640 ( 23.997 -3.789 0.000) 24.294 22.097 ( -22.032 -6.460 0.000) 22.960 22.282 ( 6.209 -1.720 0.000) 6.442 22.429 ( -7.745 -2.722 0.000) 8.209 22.489 ( 4.523 -2.789 0.000) 5.313 22.573 ( -4.249 -3.122 0.000) 5.273 ======================= Grid point 18 (11/75) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.811 ( 0.000 16.751 0.000) 16.751 1.226 ( 0.000 25.406 0.000) 25.406 1.701 ( 0.000 27.884 0.000) 27.884 1.911 ( 0.000 18.765 0.000) 18.765 1.940 ( 0.000 28.434 0.000) 28.434 2.132 ( 0.000 -4.859 0.000) 4.859 2.343 ( 0.000 -19.750 0.000) 19.750 2.402 ( 0.000 18.642 0.000) 18.642 2.611 ( 0.000 -18.022 0.000) 18.022 2.872 ( 0.000 -6.853 0.000) 6.853 3.322 ( 0.000 1.408 0.000) 1.408 3.465 ( 0.000 -2.414 0.000) 2.414 3.660 ( 0.000 -20.277 0.000) 20.277 3.833 ( 0.000 -5.278 0.000) 5.278 3.839 ( 0.000 8.350 0.000) 8.350 4.031 ( 0.000 -8.255 0.000) 8.255 4.065 ( 0.000 -6.066 0.000) 6.066 4.223 ( 0.000 6.589 0.000) 6.589 4.303 ( 0.000 -16.685 0.000) 16.685 4.343 ( 0.000 4.094 0.000) 4.094 4.543 ( 0.000 -6.814 0.000) 6.814 4.751 ( 0.000 -0.117 0.000) 0.117 4.888 ( 0.000 -1.418 0.000) 1.418 4.998 ( 0.000 -3.294 0.000) 3.294 5.088 ( 0.000 -2.024 0.000) 2.024 5.156 ( 0.000 -9.506 0.000) 9.506 5.294 ( 0.000 6.549 0.000) 6.549 5.348 ( 0.000 8.106 0.000) 8.106 5.496 ( 0.000 -3.708 0.000) 3.708 5.609 ( 0.000 0.654 0.000) 0.654 5.760 ( 0.000 1.716 0.000) 1.716 5.805 ( 0.000 9.254 0.000) 9.254 5.919 ( 0.000 2.426 0.000) 2.426 5.933 ( 0.000 6.339 0.000) 6.339 5.981 ( 0.000 9.776 0.000) 9.776 6.186 ( 0.000 -1.529 0.000) 1.529 6.298 ( 0.000 5.438 0.000) 5.438 6.354 ( 0.000 -0.136 0.000) 0.136 6.363 ( 0.000 -2.538 0.000) 2.538 6.464 ( 0.000 -5.062 0.000) 5.062 6.534 ( 0.000 2.446 0.000) 2.446 6.637 ( 0.000 -3.131 0.000) 3.131 6.686 ( 0.000 0.707 0.000) 0.707 6.908 ( 0.000 1.643 0.000) 1.643 6.948 ( 0.000 1.254 0.000) 1.254 7.382 ( 0.000 11.049 0.000) 11.049 7.796 ( 0.000 2.663 0.000) 2.663 7.839 ( 0.000 3.807 0.000) 3.807 7.955 ( 0.000 -6.855 0.000) 6.855 8.161 ( 0.000 -7.134 0.000) 7.134 8.348 ( 0.000 -9.301 0.000) 9.301 8.799 ( 0.000 4.532 0.000) 4.532 8.821 ( 0.000 8.894 0.000) 8.894 8.907 ( 0.000 -11.758 0.000) 11.758 9.043 ( 0.000 20.396 0.000) 20.396 9.071 ( 0.000 5.583 0.000) 5.583 9.131 ( 0.000 7.587 0.000) 7.587 9.203 ( 0.000 4.504 0.000) 4.504 9.585 ( 0.000 -5.003 0.000) 5.003 9.678 ( 0.000 4.179 0.000) 4.179 9.761 ( 0.000 13.879 0.000) 13.879 10.027 ( 0.000 1.704 0.000) 1.704 10.080 ( 0.000 16.533 0.000) 16.533 10.180 ( 0.000 -1.659 0.000) 1.659 10.723 ( 0.000 4.818 0.000) 4.818 10.736 ( 0.000 0.869 0.000) 0.869 10.875 ( 0.000 9.227 0.000) 9.227 10.955 ( 0.000 -4.891 0.000) 4.891 11.021 ( 0.000 -6.261 0.000) 6.261 11.090 ( 0.000 2.101 0.000) 2.101 13.175 ( 0.000 -20.650 0.000) 20.650 13.210 ( 0.000 -19.738 0.000) 19.738 14.435 ( 0.000 36.718 0.000) 36.718 15.499 ( 0.000 0.115 0.000) 0.115 16.693 ( 0.000 22.769 0.000) 22.769 19.121 ( 0.000 -27.659 0.000) 27.659 20.565 ( 0.000 2.178 0.000) 2.178 20.847 ( 0.000 -2.917 0.000) 2.917 21.348 ( 0.000 16.435 0.000) 16.435 21.766 ( 0.000 13.384 0.000) 13.384 22.148 ( 0.000 6.786 0.000) 6.786 22.712 ( 0.000 -6.739 0.000) 6.739 22.754 ( 0.000 -5.023 0.000) 5.023 23.107 ( 0.000 -19.586 0.000) 19.586 ======================= Grid point 19 (12/75) ======================= q-point: ( 0.11 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 111 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.936 ( 11.984 15.616 0.000) 19.684 1.193 ( 0.214 25.044 0.000) 25.045 1.703 ( -7.606 21.489 0.000) 22.795 1.898 ( 8.987 9.594 0.000) 13.146 2.057 ( 0.755 9.984 0.000) 10.013 2.205 ( 13.216 7.302 0.000) 15.099 2.383 ( 4.606 -3.074 0.000) 5.537 2.479 ( 7.640 7.950 0.000) 11.025 2.635 ( 3.073 -6.788 0.000) 7.451 2.861 ( -0.720 -8.784 0.000) 8.814 3.242 ( -8.219 -3.573 0.000) 8.962 3.448 ( -1.329 2.025 0.000) 2.423 3.681 ( 0.399 -16.893 0.000) 16.898 3.791 ( -4.161 5.440 0.000) 6.849 3.886 ( 5.658 -6.406 0.000) 8.546 4.047 ( 1.133 -7.480 0.000) 7.565 4.060 ( -0.882 -4.778 0.000) 4.858 4.221 ( 0.310 6.988 0.000) 6.995 4.313 ( 2.497 -12.490 0.000) 12.737 4.427 ( 2.788 -3.513 0.000) 4.485 4.528 ( 0.236 -4.744 0.000) 4.750 4.649 ( -9.868 1.672 0.000) 10.009 4.835 ( -5.549 -1.791 0.000) 5.831 4.937 ( -4.222 -1.147 0.000) 4.375 4.994 ( -1.354 -3.990 0.000) 4.213 5.243 ( -4.994 4.340 0.000) 6.617 5.248 ( -7.833 3.060 0.000) 8.409 5.257 ( 1.148 -3.711 0.000) 3.884 5.422 ( -6.807 -2.001 0.000) 7.096 5.600 ( -0.621 2.529 0.000) 2.604 5.648 ( -12.693 7.359 0.000) 14.672 5.651 ( -9.878 0.811 0.000) 9.911 5.929 ( 2.829 9.814 0.000) 10.213 5.976 ( 2.356 6.239 0.000) 6.669 6.093 ( -8.653 0.591 0.000) 8.673 6.121 ( 9.801 2.668 0.000) 10.158 6.284 ( -5.228 -1.844 0.000) 5.544 6.361 ( 3.572 1.665 0.000) 3.941 6.383 ( 0.963 -2.693 0.000) 2.860 6.482 ( 1.822 -2.212 0.000) 2.866 6.541 ( -1.225 0.581 0.000) 1.356 6.589 ( -2.915 3.661 0.000) 4.680 6.777 ( 8.700 -1.921 0.000) 8.910 6.914 ( 0.626 3.298 0.000) 3.357 7.069 ( 11.271 -3.574 0.000) 11.824 7.350 ( -3.039 10.932 0.000) 11.347 7.803 ( 0.490 0.061 0.000) 0.494 7.865 ( 3.237 3.177 0.000) 4.536 7.972 ( 2.102 -4.852 0.000) 5.287 8.152 ( -0.164 -6.100 0.000) 6.102 8.298 ( -4.026 -7.588 0.000) 8.590 8.565 ( -14.836 12.507 0.000) 19.405 8.797 ( -4.211 -4.102 0.000) 5.879 8.875 ( -7.604 10.733 0.000) 13.154 8.904 ( 4.006 0.637 0.000) 4.056 9.222 ( 1.491 6.075 0.000) 6.255 9.246 ( 3.133 -1.648 0.000) 3.540 9.264 ( 8.401 7.718 0.000) 11.408 9.656 ( 1.938 -4.545 0.000) 4.941 9.673 ( -2.061 3.859 0.000) 4.375 9.899 ( 13.326 12.444 0.000) 18.233 10.015 ( 2.864 7.911 0.000) 8.414 10.197 ( 9.383 8.316 0.000) 12.538 10.229 ( 6.738 -1.995 0.000) 7.027 10.723 ( -0.244 3.067 0.000) 3.077 10.729 ( 0.450 3.437 0.000) 3.466 10.953 ( 8.369 13.621 0.000) 15.987 10.997 ( 3.887 -4.430 0.000) 5.893 11.074 ( 4.141 -4.172 0.000) 5.878 11.162 ( 7.740 4.717 0.000) 9.064 13.276 ( 7.936 -16.243 0.000) 18.078 13.294 ( 6.718 -15.563 0.000) 16.951 14.484 ( 6.027 31.990 0.000) 32.553 15.581 ( 8.377 -0.772 0.000) 8.412 16.664 ( -3.254 20.986 0.000) 21.237 18.784 ( -29.764 -18.032 0.000) 34.800 20.634 ( 7.141 1.827 0.000) 7.371 20.870 ( 2.364 -2.714 0.000) 3.599 21.386 ( 2.442 10.267 0.000) 10.553 21.844 ( 6.652 9.707 0.000) 11.768 22.180 ( 3.127 5.147 0.000) 6.022 22.686 ( -2.681 -6.881 0.000) 7.385 22.721 ( -3.392 -4.980 0.000) 6.026 23.005 ( -10.166 -17.757 0.000) 20.461 ======================= Grid point 20 (13/75) ======================= q-point: ( 0.22 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 111 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.226 ( 17.110 14.296 0.000) 22.297 1.285 ( 8.787 18.810 0.000) 20.761 1.670 ( 4.688 10.642 0.000) 11.629 1.806 ( -5.923 -5.632 0.000) 8.173 2.332 ( 13.067 19.299 0.000) 23.307 2.344 ( 1.250 -10.502 0.000) 10.576 2.577 ( 14.580 18.925 0.000) 23.890 2.616 ( 5.769 -12.873 0.000) 14.106 2.759 ( 5.672 12.364 0.000) 13.603 2.918 ( 12.519 -6.110 0.000) 13.930 3.019 ( -14.371 -8.606 0.000) 16.751 3.422 ( -1.674 6.448 0.000) 6.662 3.662 ( -1.812 -9.308 0.000) 9.483 3.716 ( -2.793 2.017 0.000) 3.445 3.997 ( 2.842 -9.612 0.000) 10.023 4.033 ( -0.278 -1.448 0.000) 1.474 4.050 ( -1.337 -7.438 0.000) 7.557 4.249 ( 2.625 5.929 0.000) 6.484 4.297 ( -10.000 -10.602 0.000) 14.574 4.398 ( 4.413 -8.963 0.000) 9.990 4.437 ( -10.232 2.507 0.000) 10.534 4.594 ( 2.088 -2.660 0.000) 3.382 4.813 ( 2.846 -4.447 0.000) 5.280 4.874 ( -12.186 2.034 0.000) 12.354 4.935 ( 4.128 8.846 0.000) 9.762 5.058 ( -6.565 -8.661 0.000) 10.868 5.135 ( -13.081 2.389 0.000) 13.297 5.218 ( -1.450 4.454 0.000) 4.684 5.281 ( -7.296 -3.884 0.000) 8.265 5.418 ( -11.291 1.128 0.000) 11.347 5.440 ( -7.181 0.870 0.000) 7.234 5.609 ( 0.799 3.144 0.000) 3.244 5.825 ( -16.481 -3.243 0.000) 16.797 5.980 ( 1.515 13.697 0.000) 13.780 6.015 ( -1.240 7.245 0.000) 7.350 6.187 ( -5.407 -1.506 0.000) 5.613 6.297 ( 7.713 0.068 0.000) 7.714 6.367 ( -5.435 1.743 0.000) 5.707 6.380 ( -1.243 -3.232 0.000) 3.463 6.445 ( -3.086 -3.132 0.000) 4.397 6.527 ( 2.723 2.180 0.000) 3.488 6.609 ( 2.769 10.729 0.000) 11.080 6.936 ( 1.745 5.284 0.000) 5.565 6.977 ( 10.989 -6.958 0.000) 13.007 7.280 ( -3.841 10.071 0.000) 10.779 7.332 ( 14.817 -9.578 0.000) 17.643 7.803 ( -0.915 -4.994 0.000) 5.078 7.979 ( 8.582 1.780 0.000) 8.764 8.044 ( 5.148 -1.494 0.000) 5.361 8.181 ( 3.197 -4.063 0.000) 5.170 8.241 ( -0.644 -6.251 0.000) 6.284 8.361 ( -6.392 11.931 0.000) 13.535 8.697 ( -6.147 -7.111 0.000) 9.399 8.760 ( -4.581 7.505 0.000) 8.793 8.971 ( 2.598 -1.709 0.000) 3.110 9.216 ( -1.410 0.050 0.000) 1.410 9.234 ( -3.643 -1.954 0.000) 4.134 9.337 ( -2.619 5.707 0.000) 6.279 9.585 ( -5.776 3.770 0.000) 6.897 9.614 ( -5.282 -5.478 0.000) 7.610 10.154 ( 10.241 8.158 0.000) 13.093 10.177 ( 14.485 11.517 0.000) 18.505 10.422 ( 13.227 3.646 0.000) 13.720 10.434 ( 12.428 -1.769 0.000) 12.553 10.739 ( 0.809 2.942 0.000) 3.051 10.748 ( 2.586 5.705 0.000) 6.264 11.075 ( 3.941 -3.237 0.000) 5.100 11.155 ( 3.638 -2.282 0.000) 4.295 11.218 ( 19.202 22.225 0.000) 29.371 11.393 ( 16.831 15.601 0.000) 22.949 13.359 ( -2.220 0.912 0.000) 2.401 13.371 ( 0.016 -1.909 0.000) 1.909 14.710 ( 17.746 16.307 0.000) 24.101 15.812 ( 15.283 -3.276 0.000) 15.630 16.558 ( -8.090 16.420 0.000) 18.304 18.159 ( -32.631 -12.759 0.000) 35.036 20.835 ( 13.426 0.250 0.000) 13.429 20.937 ( 4.689 -2.072 0.000) 5.126 21.409 ( -0.345 5.163 0.000) 5.175 21.971 ( 5.977 3.968 0.000) 7.175 22.255 ( 4.343 1.507 0.000) 4.597 22.607 ( -6.276 -8.520 0.000) 10.582 22.629 ( -5.924 -4.804 0.000) 7.627 22.751 ( -14.489 -12.424 0.000) 19.086 ======================= Grid point 21 (14/75) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 111 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.506 ( 13.843 9.598 0.000) 16.844 1.563 ( 17.289 14.298 0.000) 22.435 1.790 ( 4.442 0.214 0.000) 4.447 1.872 ( 15.352 -2.153 0.000) 15.502 2.288 ( -6.920 1.974 0.000) 7.196 2.373 ( -6.519 6.995 0.000) 9.562 2.678 ( -16.098 -8.012 0.000) 17.982 2.723 ( -1.499 -13.580 0.000) 13.662 2.846 ( 9.867 12.928 0.000) 16.264 2.918 ( 15.948 7.415 0.000) 17.588 3.301 ( 21.295 1.406 0.000) 21.341 3.363 ( -4.614 10.132 0.000) 11.133 3.638 ( -0.146 -2.331 0.000) 2.335 3.702 ( 1.132 -0.790 0.000) 1.380 3.972 ( -2.209 -6.373 0.000) 6.745 3.988 ( -4.516 -7.358 0.000) 8.633 4.035 ( -3.495 -6.004 0.000) 6.947 4.123 ( -7.285 -7.599 0.000) 10.527 4.304 ( 0.761 3.283 0.000) 3.370 4.339 ( 3.695 1.835 0.000) 4.126 4.486 ( 3.556 -7.524 0.000) 8.322 4.590 ( -2.032 -0.671 0.000) 2.140 4.617 ( -11.621 2.167 0.000) 11.822 4.822 ( -8.963 2.326 0.000) 9.260 4.877 ( -1.640 -4.939 0.000) 5.204 4.966 ( -3.465 -8.344 0.000) 9.034 5.101 ( -10.312 -4.599 0.000) 11.291 5.109 ( 9.029 6.424 0.000) 11.081 5.193 ( -0.228 0.968 0.000) 0.994 5.294 ( -2.742 -0.043 0.000) 2.743 5.318 ( -8.044 1.238 0.000) 8.138 5.485 ( -16.067 -8.888 0.000) 18.361 5.640 ( 2.646 6.269 0.000) 6.804 5.938 ( -6.623 7.007 0.000) 9.641 5.977 ( -1.856 15.036 0.000) 15.150 6.031 ( -10.195 5.070 0.000) 11.386 6.255 ( -3.065 2.100 0.000) 3.715 6.334 ( -3.110 -1.335 0.000) 3.385 6.404 ( 3.153 -1.741 0.000) 3.602 6.435 ( 0.258 -0.919 0.000) 0.954 6.588 ( 3.528 4.240 0.000) 5.515 6.658 ( 1.898 8.412 0.000) 8.623 6.984 ( 3.115 5.901 0.000) 6.673 7.143 ( 2.411 -3.708 0.000) 4.423 7.248 ( 4.383 1.917 0.000) 4.783 7.592 ( 10.091 -12.677 0.000) 16.203 7.763 ( -1.929 -8.187 0.000) 8.411 8.122 ( 0.697 -1.781 0.000) 1.913 8.142 ( 4.666 -0.586 0.000) 4.703 8.262 ( 7.744 4.771 0.000) 9.096 8.319 ( 8.935 -5.334 0.000) 10.406 8.340 ( 4.506 2.031 0.000) 4.943 8.581 ( -4.854 -8.709 0.000) 9.970 8.688 ( -3.272 4.664 0.000) 5.697 8.975 ( -4.064 -4.098 0.000) 5.771 9.136 ( -10.298 -3.830 0.000) 10.987 9.152 ( -2.460 -1.094 0.000) 2.693 9.241 ( -1.736 3.970 0.000) 4.333 9.460 ( -7.493 2.120 0.000) 7.787 9.491 ( -6.888 -4.920 0.000) 8.465 10.361 ( 10.228 6.647 0.000) 12.198 10.423 ( 10.586 9.047 0.000) 13.925 10.623 ( 4.644 3.631 0.000) 5.895 10.642 ( 7.213 6.185 0.000) 9.502 10.795 ( 6.870 0.195 0.000) 6.873 10.821 ( 6.002 2.464 0.000) 6.488 11.126 ( 0.930 -2.066 0.000) 2.266 11.188 ( -0.562 -1.862 0.000) 1.945 11.687 ( 28.474 29.615 0.000) 41.083 11.819 ( 26.684 27.072 0.000) 38.012 13.186 ( -15.264 17.897 0.000) 23.522 13.246 ( -12.922 14.485 0.000) 19.412 15.130 ( 24.278 4.154 0.000) 24.631 16.155 ( 20.059 -6.921 0.000) 21.219 16.345 ( -14.097 10.825 0.000) 17.773 17.566 ( -28.882 -13.820 0.000) 32.018 21.031 ( 6.162 -1.335 0.000) 6.305 21.154 ( 18.138 -2.525 0.000) 18.313 21.370 ( -3.629 2.767 0.000) 4.564 22.070 ( 3.659 -1.553 0.000) 3.975 22.337 ( 3.996 -1.944 0.000) 4.444 22.362 ( -16.701 -10.244 0.000) 19.592 22.501 ( -7.101 -4.349 0.000) 8.327 22.569 ( -5.306 -5.533 0.000) 7.666 ======================= Grid point 22 (15/75) ======================= q-point: ( 0.44 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 111 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.795 ( 14.497 4.324 0.000) 15.128 1.867 ( 12.698 14.881 0.000) 19.562 1.966 ( 13.731 4.795 0.000) 14.544 2.101 ( -9.319 2.733 0.000) 9.712 2.183 ( -11.593 6.955 0.000) 13.520 2.196 ( 10.559 -8.905 0.000) 13.812 2.349 ( -11.447 -5.169 0.000) 12.560 2.561 ( -13.624 -14.560 0.000) 19.940 3.056 ( 10.025 14.758 0.000) 17.841 3.195 ( 0.666 11.438 0.000) 11.457 3.313 ( 9.996 5.019 0.000) 11.186 3.540 ( -3.281 5.457 0.000) 6.367 3.680 ( 6.038 -6.332 0.000) 8.749 3.728 ( 0.593 -3.036 0.000) 3.094 3.892 ( -3.962 -9.259 0.000) 10.071 3.916 ( -2.813 -6.855 0.000) 7.409 3.966 ( -1.017 -3.379 0.000) 3.529 4.001 ( -5.208 -5.504 0.000) 7.577 4.381 ( 6.792 1.402 0.000) 6.935 4.473 ( 5.063 0.463 0.000) 5.084 4.492 ( -3.582 -0.850 0.000) 3.681 4.507 ( 4.432 -0.386 0.000) 4.449 4.522 ( -3.979 1.430 0.000) 4.229 4.673 ( -5.535 -3.610 0.000) 6.608 4.898 ( 0.882 -6.667 0.000) 6.725 4.932 ( -0.681 -4.750 0.000) 4.799 4.946 ( -3.971 -7.742 0.000) 8.700 5.056 ( -13.808 -5.911 0.000) 15.020 5.218 ( 1.866 -0.295 0.000) 1.890 5.220 ( 2.149 -1.161 0.000) 2.443 5.264 ( 0.101 -0.287 0.000) 0.304 5.326 ( -4.104 0.471 0.000) 4.131 5.714 ( 4.930 9.766 0.000) 10.939 5.812 ( -4.731 7.643 0.000) 8.989 5.879 ( -4.119 12.003 0.000) 12.690 5.910 ( -4.548 13.456 0.000) 14.204 6.238 ( 0.786 1.651 0.000) 1.828 6.274 ( -2.716 0.280 0.000) 2.730 6.436 ( 0.638 -0.691 0.000) 0.941 6.440 ( 0.127 -0.319 0.000) 0.343 6.649 ( 2.427 4.640 0.000) 5.236 6.675 ( -0.215 5.897 0.000) 5.901 7.047 ( 3.316 6.130 0.000) 6.969 7.108 ( -3.024 5.571 0.000) 6.339 7.411 ( 9.426 -10.008 0.000) 13.748 7.579 ( -7.472 -11.579 0.000) 13.780 7.868 ( 9.373 -9.795 0.000) 13.557 8.033 ( -7.340 -6.014 0.000) 9.489 8.236 ( 5.134 0.413 0.000) 5.150 8.323 ( -2.804 3.074 0.000) 4.161 8.528 ( 8.534 -0.824 0.000) 8.574 8.543 ( 13.084 -5.576 0.000) 14.222 8.589 ( 9.674 -4.445 0.000) 10.646 8.623 ( -3.651 1.518 0.000) 3.954 8.802 ( -12.031 -5.737 0.000) 13.329 8.875 ( -15.193 -2.006 0.000) 15.325 9.182 ( 4.569 -0.545 0.000) 4.602 9.263 ( 2.219 -1.215 0.000) 2.530 9.312 ( -6.454 0.527 0.000) 6.476 9.364 ( -5.955 -3.186 0.000) 6.754 10.525 ( 6.570 6.987 0.000) 9.590 10.578 ( 4.639 8.776 0.000) 9.927 10.631 ( -1.121 6.093 0.000) 6.195 10.676 ( -2.032 7.867 0.000) 8.125 10.970 ( 8.893 -0.954 0.000) 8.944 10.974 ( 7.761 0.244 0.000) 7.765 11.102 ( -3.267 -0.805 0.000) 3.365 11.129 ( -5.304 -1.275 0.000) 5.455 12.261 ( 29.802 31.066 0.000) 43.050 12.369 ( 28.895 30.011 0.000) 41.660 12.797 ( -24.481 27.247 0.000) 36.630 12.889 ( -23.517 25.616 0.000) 34.774 15.598 ( 23.580 2.358 0.000) 23.698 16.018 ( -19.673 5.671 0.000) 20.474 16.573 ( 23.118 -10.831 0.000) 25.529 17.042 ( -25.661 -13.591 0.000) 29.038 21.154 ( 6.542 -0.133 0.000) 6.544 21.276 ( -5.868 1.219 0.000) 5.993 21.531 ( 20.457 -6.229 0.000) 21.384 21.920 ( -18.912 -9.791 0.000) 21.296 22.242 ( 4.586 -1.565 0.000) 4.846 22.361 ( -6.644 -3.347 0.000) 7.439 22.412 ( 3.273 -4.129 0.000) 5.269 22.483 ( -3.953 -5.117 0.000) 6.466 ======================= Grid point 27 (16/75) ======================= q-point: ( 0.00 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.137 ( 0.000 14.528 0.000) 14.528 1.674 ( 0.000 15.418 0.000) 15.418 1.808 ( 0.000 -18.608 0.000) 18.608 1.867 ( 0.000 -3.625 0.000) 3.625 2.305 ( 0.000 -8.653 0.000) 8.653 2.313 ( 0.000 13.702 0.000) 13.702 2.442 ( 0.000 18.875 0.000) 18.875 2.513 ( 0.000 24.280 0.000) 24.280 2.602 ( 0.000 -1.430 0.000) 1.430 2.995 ( 0.000 20.406 0.000) 20.406 3.215 ( 0.000 -21.081 0.000) 21.081 3.286 ( 0.000 -11.452 0.000) 11.452 3.333 ( 0.000 -1.987 0.000) 1.987 3.676 ( 0.000 -9.868 0.000) 9.868 3.849 ( 0.000 -7.153 0.000) 7.153 3.993 ( 0.000 -9.400 0.000) 9.400 4.058 ( 0.000 5.989 0.000) 5.989 4.104 ( 0.000 9.584 0.000) 9.584 4.336 ( 0.000 -3.783 0.000) 3.783 4.406 ( 0.000 10.478 0.000) 10.478 4.460 ( 0.000 0.615 0.000) 0.615 4.620 ( 0.000 -12.784 0.000) 12.784 4.860 ( 0.000 -7.822 0.000) 7.822 4.861 ( 0.000 -5.409 0.000) 5.409 4.961 ( 0.000 -4.748 0.000) 4.748 5.041 ( 0.000 -2.391 0.000) 2.391 5.440 ( 0.000 0.026 0.000) 0.026 5.465 ( 0.000 8.426 0.000) 8.426 5.584 ( 0.000 9.242 0.000) 9.242 5.586 ( 0.000 -2.698 0.000) 2.698 5.787 ( 0.000 3.137 0.000) 3.137 5.969 ( 0.000 1.977 0.000) 1.977 5.985 ( 0.000 6.666 0.000) 6.666 6.015 ( 0.000 2.266 0.000) 2.266 6.049 ( 0.000 -1.837 0.000) 1.837 6.168 ( 0.000 0.578 0.000) 0.578 6.226 ( 0.000 -10.065 0.000) 10.065 6.320 ( 0.000 -2.293 0.000) 2.293 6.386 ( 0.000 1.854 0.000) 1.854 6.480 ( 0.000 -3.912 0.000) 3.912 6.514 ( 0.000 7.668 0.000) 7.668 6.698 ( 0.000 -0.135 0.000) 0.135 6.710 ( 0.000 6.182 0.000) 6.182 6.900 ( 0.000 -1.965 0.000) 1.965 7.109 ( 0.000 12.773 0.000) 12.773 7.609 ( 0.000 10.241 0.000) 10.241 7.748 ( 0.000 -12.946 0.000) 12.946 7.874 ( 0.000 4.439 0.000) 4.439 7.962 ( 0.000 8.676 0.000) 8.676 7.992 ( 0.000 -8.564 0.000) 8.564 8.145 ( 0.000 -8.978 0.000) 8.978 8.582 ( 0.000 -17.473 0.000) 17.473 8.888 ( 0.000 3.333 0.000) 3.333 8.933 ( 0.000 1.999 0.000) 1.999 9.178 ( 0.000 4.063 0.000) 4.063 9.239 ( 0.000 1.468 0.000) 1.468 9.358 ( 0.000 12.784 0.000) 12.784 9.485 ( 0.000 18.137 0.000) 18.137 9.561 ( 0.000 1.569 0.000) 1.569 9.805 ( 0.000 6.724 0.000) 6.724 9.904 ( 0.000 1.021 0.000) 1.021 10.028 ( 0.000 -1.489 0.000) 1.489 10.083 ( 0.000 -7.203 0.000) 7.203 10.217 ( 0.000 -3.023 0.000) 3.023 10.770 ( 0.000 0.521 0.000) 0.521 10.779 ( 0.000 1.133 0.000) 1.133 10.860 ( 0.000 -3.774 0.000) 3.774 10.882 ( 0.000 -6.262 0.000) 6.262 11.318 ( 0.000 29.944 0.000) 29.944 11.389 ( 0.000 26.885 0.000) 26.885 12.653 ( 0.000 -28.379 0.000) 28.379 12.705 ( 0.000 -27.883 0.000) 27.883 15.054 ( 0.000 21.490 0.000) 21.490 15.478 ( 0.000 -2.547 0.000) 2.547 17.239 ( 0.000 28.270 0.000) 28.270 18.505 ( 0.000 -30.235 0.000) 30.235 20.621 ( 0.000 3.179 0.000) 3.179 20.776 ( 0.000 -3.704 0.000) 3.704 21.727 ( 0.000 18.702 0.000) 18.702 22.018 ( 0.000 9.795 0.000) 9.795 22.308 ( 0.000 8.089 0.000) 8.089 22.555 ( 0.000 -7.712 0.000) 7.712 22.630 ( 0.000 -6.645 0.000) 6.645 22.695 ( 0.000 -18.574 0.000) 18.574 ======================= Grid point 28 (17/75) ======================= q-point: ( 0.11 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.250 ( 11.069 14.278 0.000) 18.066 1.636 ( -1.159 14.935 0.000) 14.980 1.826 ( -4.847 -3.299 0.000) 5.863 1.890 ( 8.108 -17.167 0.000) 18.986 2.189 ( -13.805 22.109 0.000) 26.065 2.228 ( -3.150 -7.311 0.000) 7.961 2.460 ( 9.028 3.656 0.000) 9.740 2.655 ( 5.698 1.710 0.000) 5.949 2.733 ( 9.767 14.238 0.000) 17.266 3.004 ( 4.328 16.514 0.000) 17.071 3.104 ( -10.839 -5.796 0.000) 12.291 3.345 ( 9.325 -12.086 0.000) 15.265 3.455 ( 5.506 -2.207 0.000) 5.932 3.722 ( 4.263 -9.399 0.000) 10.321 3.834 ( -1.771 -5.103 0.000) 5.402 4.012 ( -1.903 3.285 0.000) 3.796 4.041 ( -0.516 -6.482 0.000) 6.503 4.065 ( 0.499 5.850 0.000) 5.871 4.312 ( -4.760 -6.544 0.000) 8.092 4.401 ( -0.383 10.092 0.000) 10.099 4.492 ( 3.367 0.327 0.000) 3.383 4.584 ( -4.032 -9.821 0.000) 10.617 4.743 ( -6.774 -7.037 0.000) 9.767 4.838 ( -2.278 -7.869 0.000) 8.192 4.973 ( 4.315 4.290 0.000) 6.084 5.172 ( 6.053 -4.237 0.000) 7.389 5.264 ( -11.365 -1.786 0.000) 11.504 5.312 ( -16.570 0.601 0.000) 16.581 5.462 ( -4.202 5.892 0.000) 7.237 5.634 ( -7.471 -1.707 0.000) 7.663 5.734 ( -1.035 9.581 0.000) 9.637 5.827 ( -14.897 8.794 0.000) 17.299 6.044 ( -1.389 0.433 0.000) 1.455 6.059 ( 8.317 2.541 0.000) 8.697 6.107 ( -6.256 0.889 0.000) 6.319 6.142 ( 6.381 -0.907 0.000) 6.445 6.212 ( -5.711 -4.200 0.000) 7.089 6.247 ( 2.685 -8.055 0.000) 8.491 6.388 ( 0.430 0.824 0.000) 0.930 6.463 ( -2.544 -3.759 0.000) 4.539 6.558 ( 3.616 6.884 0.000) 7.776 6.746 ( 4.448 -1.556 0.000) 4.712 6.752 ( 3.780 7.667 0.000) 8.548 6.979 ( 7.186 -2.601 0.000) 7.642 7.112 ( 0.174 11.947 0.000) 11.948 7.591 ( -2.141 11.700 0.000) 11.894 7.719 ( -2.602 -10.578 0.000) 10.893 7.915 ( 3.915 1.454 0.000) 4.176 7.961 ( 1.053 6.256 0.000) 6.344 8.006 ( 1.528 -7.392 0.000) 7.548 8.122 ( -1.791 -7.748 0.000) 7.952 8.498 ( -7.376 -15.453 0.000) 17.124 8.818 ( -6.089 6.251 0.000) 8.726 8.940 ( 0.518 0.704 0.000) 0.874 9.053 ( -8.415 6.634 0.000) 10.716 9.226 ( -2.622 -1.609 0.000) 3.076 9.324 ( -2.373 7.831 0.000) 8.183 9.561 ( 3.076 14.064 0.000) 14.397 9.583 ( -1.726 -2.806 0.000) 3.295 9.760 ( -4.811 3.606 0.000) 6.012 10.041 ( 13.463 2.442 0.000) 13.682 10.107 ( 7.962 2.643 0.000) 8.389 10.177 ( 9.596 -3.452 0.000) 10.198 10.254 ( 5.524 -2.697 0.000) 6.148 10.785 ( 0.715 1.916 0.000) 2.045 10.785 ( 1.855 1.650 0.000) 2.483 10.900 ( 3.836 -4.229 0.000) 5.710 10.953 ( 6.014 -6.352 0.000) 8.747 11.457 ( 14.259 31.552 0.000) 34.624 11.532 ( 14.517 28.673 0.000) 32.139 12.807 ( 14.502 -27.234 0.000) 30.854 12.839 ( 12.933 -26.536 0.000) 29.520 15.066 ( 1.465 21.628 0.000) 21.678 15.537 ( 6.060 -3.798 0.000) 7.151 17.167 ( -7.479 26.045 0.000) 27.098 18.306 ( -19.516 -25.770 0.000) 32.326 20.678 ( 5.841 2.447 0.000) 6.332 20.806 ( 3.040 -3.274 0.000) 4.468 21.686 ( -3.679 16.602 0.000) 17.005 22.041 ( 1.596 7.584 0.000) 7.750 22.308 ( 0.046 6.810 0.000) 6.810 22.516 ( -4.271 -9.075 0.000) 10.030 22.600 ( -3.070 -6.370 0.000) 7.071 22.639 ( -5.176 -15.298 0.000) 16.150 ======================= Grid point 29 (18/75) ======================= q-point: ( 0.22 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.527 ( 16.643 13.987 0.000) 21.740 1.676 ( 4.650 15.138 0.000) 15.837 1.746 ( -1.058 2.005 0.000) 2.267 1.966 ( -7.260 13.326 0.000) 15.175 2.102 ( 11.724 -8.657 0.000) 14.574 2.226 ( 3.596 -13.609 0.000) 14.076 2.508 ( -3.050 -13.953 0.000) 14.283 2.716 ( -12.368 -13.492 0.000) 18.303 2.866 ( 13.075 15.405 0.000) 20.206 3.021 ( 3.378 16.568 0.000) 16.908 3.190 ( 13.905 14.539 0.000) 20.118 3.495 ( 6.066 -5.538 0.000) 8.214 3.524 ( 1.499 0.480 0.000) 1.574 3.781 ( -3.190 1.808 0.000) 3.667 3.805 ( 3.174 -9.475 0.000) 9.992 3.938 ( -2.991 0.357 0.000) 3.012 4.066 ( -0.597 6.195 0.000) 6.224 4.075 ( -2.541 -9.689 0.000) 10.016 4.206 ( -0.693 -8.836 0.000) 8.863 4.399 ( 0.398 8.413 0.000) 8.423 4.462 ( -7.760 -2.426 0.000) 8.131 4.549 ( 2.295 -0.850 0.000) 2.448 4.696 ( 0.892 -6.115 0.000) 6.180 4.785 ( -2.653 -8.118 0.000) 8.540 4.964 ( -17.699 -1.377 0.000) 17.753 5.086 ( -8.261 -9.401 0.000) 12.515 5.087 ( 5.845 5.782 0.000) 8.221 5.209 ( -3.235 2.378 0.000) 4.015 5.336 ( -7.525 3.805 0.000) 8.433 5.432 ( -10.657 -0.551 0.000) 10.671 5.502 ( -14.963 5.211 0.000) 15.844 5.746 ( -21.531 -4.432 0.000) 21.982 5.758 ( 2.927 10.442 0.000) 10.844 6.097 ( -1.293 1.185 0.000) 1.754 6.149 ( -2.698 -1.858 0.000) 3.276 6.198 ( 4.410 -0.136 0.000) 4.412 6.226 ( 3.214 -0.531 0.000) 3.258 6.334 ( 4.903 -0.413 0.000) 4.920 6.392 ( -3.992 0.324 0.000) 4.005 6.403 ( 0.993 -0.378 0.000) 1.062 6.626 ( 3.297 5.928 0.000) 6.784 6.826 ( 3.281 9.296 0.000) 9.858 6.849 ( 5.961 -5.206 0.000) 7.914 7.110 ( 0.475 11.321 0.000) 11.331 7.153 ( 9.753 -7.539 0.000) 12.327 7.523 ( -4.642 13.102 0.000) 13.900 7.654 ( -4.136 -10.066 0.000) 10.883 8.016 ( 6.374 -0.640 0.000) 6.406 8.026 ( 4.423 1.228 0.000) 4.591 8.070 ( 5.985 -5.411 0.000) 8.068 8.107 ( 1.141 -5.258 0.000) 5.381 8.351 ( -6.456 -12.178 0.000) 13.783 8.690 ( -6.804 8.015 0.000) 10.513 8.907 ( -6.693 6.525 0.000) 9.347 8.939 ( -1.169 -2.626 0.000) 2.874 9.149 ( -4.909 -4.607 0.000) 6.732 9.254 ( -4.921 3.779 0.000) 6.205 9.495 ( -6.142 -5.845 0.000) 8.479 9.498 ( -8.437 7.024 0.000) 10.978 9.643 ( -7.571 0.984 0.000) 7.635 10.293 ( 11.228 6.077 0.000) 12.767 10.329 ( 14.611 4.256 0.000) 15.219 10.422 ( 14.696 -0.317 0.000) 14.699 10.469 ( 14.830 0.305 0.000) 14.833 10.805 ( 1.249 3.334 0.000) 3.561 10.832 ( 2.459 3.350 0.000) 4.156 10.987 ( 4.574 -4.793 0.000) 6.626 11.067 ( 4.980 -5.669 0.000) 7.546 11.847 ( 25.325 34.450 0.000) 42.757 11.924 ( 25.291 31.418 0.000) 40.333 13.125 ( 16.005 -20.296 0.000) 25.848 13.137 ( 15.648 -19.850 0.000) 25.276 15.129 ( 5.791 20.196 0.000) 21.010 15.705 ( 11.113 -7.256 0.000) 13.272 16.952 ( -14.757 20.398 0.000) 25.176 17.820 ( -29.111 -18.720 0.000) 34.610 20.840 ( 10.527 0.361 0.000) 10.533 20.892 ( 6.074 -2.055 0.000) 6.412 21.602 ( -4.989 12.406 0.000) 13.371 22.053 ( -0.964 1.101 0.000) 1.463 22.310 ( 0.086 3.638 0.000) 3.639 22.383 ( -9.139 -9.460 0.000) 13.153 22.518 ( -5.198 -5.532 0.000) 7.591 22.532 ( -5.328 -8.660 0.000) 10.168 ======================= Grid point 30 (19/75) ======================= q-point: ( 0.33 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.755 ( 4.478 13.165 0.000) 13.905 1.857 ( 16.604 12.530 0.000) 20.802 1.859 ( 11.474 6.599 0.000) 13.236 1.911 ( 2.247 5.386 0.000) 5.836 2.273 ( -0.198 -2.890 0.000) 2.897 2.342 ( 5.806 -9.505 0.000) 11.138 2.405 ( -6.587 -15.866 0.000) 17.179 2.470 ( -7.108 -11.505 0.000) 13.524 3.058 ( 6.968 11.749 0.000) 13.660 3.097 ( 4.404 10.382 0.000) 11.277 3.477 ( 13.735 8.364 0.000) 16.081 3.502 ( -4.041 -0.404 0.000) 4.061 3.588 ( 3.307 -2.756 0.000) 4.305 3.738 ( -1.000 3.061 0.000) 3.220 3.807 ( -3.279 -8.732 0.000) 9.327 3.903 ( -0.581 2.434 0.000) 2.502 3.961 ( -5.832 -7.137 0.000) 9.217 4.038 ( -2.129 7.435 0.000) 7.734 4.296 ( 6.530 -10.265 0.000) 12.166 4.345 ( -2.112 0.384 0.000) 2.146 4.433 ( 2.850 5.930 0.000) 6.579 4.583 ( 1.082 0.267 0.000) 1.114 4.653 ( -11.937 1.201 0.000) 11.997 4.729 ( 2.022 -6.223 0.000) 6.544 4.760 ( -1.131 -9.716 0.000) 9.781 4.925 ( -16.893 6.153 0.000) 17.979 4.930 ( -8.056 -10.537 0.000) 13.264 5.218 ( -3.854 1.195 0.000) 4.035 5.220 ( -4.072 -0.149 0.000) 4.075 5.274 ( -5.347 -1.436 0.000) 5.537 5.328 ( -15.796 -2.465 0.000) 15.988 5.356 ( -2.465 0.733 0.000) 2.572 5.836 ( 4.987 11.085 0.000) 12.155 6.015 ( -5.477 2.687 0.000) 6.101 6.106 ( -1.584 0.618 0.000) 1.701 6.218 ( -2.009 0.455 0.000) 2.060 6.276 ( 1.783 2.917 0.000) 3.419 6.329 ( -2.530 4.292 0.000) 4.982 6.403 ( 2.242 0.500 0.000) 2.297 6.423 ( 0.856 -0.502 0.000) 0.992 6.690 ( 3.478 5.302 0.000) 6.341 6.856 ( -0.476 10.153 0.000) 10.164 6.970 ( 6.535 -8.485 0.000) 10.710 7.130 ( 2.060 7.571 0.000) 7.847 7.337 ( 7.132 -10.911 0.000) 13.035 7.429 ( -4.680 11.517 0.000) 12.432 7.574 ( -2.600 -9.903 0.000) 10.239 8.004 ( -7.077 -10.787 0.000) 12.902 8.135 ( 5.893 -0.051 0.000) 5.893 8.208 ( 9.375 -4.380 0.000) 10.347 8.261 ( 12.867 -0.622 0.000) 12.882 8.342 ( 6.120 -4.141 0.000) 7.389 8.559 ( -6.938 7.104 0.000) 9.930 8.789 ( -5.832 5.155 0.000) 7.783 8.864 ( -7.306 -6.228 0.000) 9.600 9.032 ( -8.083 -5.716 0.000) 9.900 9.171 ( -2.372 2.786 0.000) 3.660 9.324 ( -7.724 3.959 0.000) 8.679 9.376 ( -5.823 -5.758 0.000) 8.189 9.468 ( -9.866 -1.548 0.000) 9.987 10.514 ( 10.827 7.758 0.000) 13.320 10.575 ( 10.821 5.790 0.000) 12.273 10.699 ( 13.059 1.704 0.000) 13.169 10.749 ( 13.143 0.544 0.000) 13.154 10.823 ( 0.607 3.528 0.000) 3.580 10.862 ( 0.408 4.613 0.000) 4.631 11.056 ( 2.221 -4.558 0.000) 5.070 11.125 ( 0.710 -4.342 0.000) 4.400 12.385 ( 29.046 33.919 0.000) 44.656 12.458 ( 28.757 31.192 0.000) 42.425 13.345 ( 5.447 -5.716 0.000) 7.896 13.348 ( 4.273 -3.999 0.000) 5.852 15.324 ( 15.050 14.024 0.000) 20.571 15.959 ( 15.174 -11.865 0.000) 19.262 16.606 ( -20.859 13.686 0.000) 24.948 17.245 ( -29.468 -15.926 0.000) 33.497 21.016 ( 7.913 0.074 0.000) 7.913 21.094 ( 14.270 -3.008 0.000) 14.583 21.490 ( -6.733 8.495 0.000) 10.840 21.962 ( -9.796 -10.195 0.000) 14.139 22.236 ( -3.887 0.171 0.000) 3.891 22.313 ( 0.400 -0.038 0.000) 0.402 22.409 ( -5.807 -4.093 0.000) 7.104 22.439 ( -4.266 -6.488 0.000) 7.765 ======================= Grid point 31 (20/75) ======================= q-point: ( 0.44 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.868 ( 7.429 3.769 0.000) 8.331 2.021 ( 4.313 -5.413 0.000) 6.921 2.044 ( -2.459 -4.644 0.000) 5.254 2.133 ( 15.339 10.366 0.000) 18.513 2.207 ( 8.923 13.716 0.000) 16.364 2.225 ( -10.108 -11.556 0.000) 15.353 2.389 ( -4.037 4.333 0.000) 5.922 2.397 ( -7.714 6.012 0.000) 9.780 3.196 ( 8.492 0.941 0.000) 8.544 3.248 ( 11.476 -2.379 0.000) 11.720 3.378 ( -7.833 -2.509 0.000) 8.225 3.513 ( -11.415 -8.211 0.000) 14.061 3.679 ( 5.995 2.845 0.000) 6.636 3.730 ( -0.533 0.973 0.000) 1.109 3.764 ( 1.665 -2.655 0.000) 3.134 3.845 ( -5.226 -2.504 0.000) 5.795 3.937 ( 2.542 5.543 0.000) 6.098 3.993 ( -2.704 8.850 0.000) 9.254 4.394 ( 4.774 -2.210 0.000) 5.261 4.403 ( 3.598 -7.983 0.000) 8.756 4.512 ( 5.226 3.680 0.000) 6.391 4.525 ( -0.454 1.820 0.000) 1.876 4.580 ( -1.993 1.980 0.000) 2.809 4.648 ( -10.276 3.398 0.000) 10.823 4.760 ( 0.699 -6.235 0.000) 6.274 4.760 ( 0.521 -7.686 0.000) 7.704 4.803 ( -3.425 -8.108 0.000) 8.802 4.904 ( -14.752 -7.021 0.000) 16.338 5.187 ( -0.047 -0.810 0.000) 0.812 5.223 ( -3.636 1.144 0.000) 3.811 5.241 ( 2.464 -1.869 0.000) 3.092 5.324 ( -3.922 -1.535 0.000) 4.211 5.934 ( 4.449 10.175 0.000) 11.106 5.967 ( 0.494 7.193 0.000) 7.210 6.082 ( -0.559 5.109 0.000) 5.139 6.137 ( -5.360 5.356 0.000) 7.577 6.294 ( 0.115 3.006 0.000) 3.009 6.296 ( -0.698 4.265 0.000) 4.322 6.428 ( 0.660 -0.546 0.000) 0.857 6.433 ( 0.173 -0.722 0.000) 0.742 6.757 ( 3.431 5.834 0.000) 6.768 6.819 ( -2.848 8.004 0.000) 8.496 7.097 ( 6.243 -8.307 0.000) 10.392 7.165 ( 0.193 2.313 0.000) 2.321 7.351 ( -2.728 -6.961 0.000) 7.477 7.354 ( -2.806 6.737 0.000) 7.298 7.646 ( 8.568 -10.716 0.000) 13.720 7.829 ( -9.878 -12.127 0.000) 15.641 8.266 ( 7.661 2.215 0.000) 7.975 8.416 ( -7.444 5.187 0.000) 9.073 8.424 ( 12.387 -5.316 0.000) 13.480 8.506 ( 8.846 -0.590 0.000) 8.866 8.535 ( 14.795 -1.287 0.000) 14.851 8.668 ( -7.160 2.838 0.000) 7.702 8.670 ( -11.805 -6.456 0.000) 13.455 8.818 ( -13.619 -3.315 0.000) 14.016 9.179 ( 2.939 0.450 0.000) 2.973 9.241 ( -1.518 -0.414 0.000) 1.573 9.283 ( -3.446 -4.039 0.000) 5.309 9.296 ( -6.981 -1.828 0.000) 7.216 10.688 ( 7.040 7.958 0.000) 10.625 10.744 ( 6.753 6.653 0.000) 9.480 10.783 ( -2.674 7.763 0.000) 8.211 10.838 ( -2.943 6.589 0.000) 7.216 10.941 ( 9.347 -1.855 0.000) 9.529 10.954 ( 7.799 -1.754 0.000) 7.994 11.059 ( -2.122 -3.471 0.000) 4.069 11.087 ( -4.546 -2.915 0.000) 5.401 12.909 ( 24.044 27.582 0.000) 36.591 12.972 ( 23.084 25.007 0.000) 34.033 13.269 ( -12.055 14.636 0.000) 18.962 13.303 ( -9.971 11.621 0.000) 15.312 15.700 ( 23.030 8.138 0.000) 24.425 16.165 ( -24.318 8.605 0.000) 25.795 16.291 ( 19.485 -15.538 0.000) 24.921 16.717 ( -24.938 -16.346 0.000) 29.818 21.177 ( 8.716 2.499 0.000) 9.068 21.343 ( -8.337 5.299 0.000) 9.879 21.391 ( 16.194 -6.741 0.000) 17.541 21.702 ( -15.687 -10.473 0.000) 18.861 22.231 ( 2.327 0.733 0.000) 2.439 22.302 ( -4.613 -1.898 0.000) 4.989 22.331 ( 1.114 -3.196 0.000) 3.385 22.370 ( -2.829 -5.223 0.000) 5.940 ======================= Grid point 36 (21/75) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.446 ( 0.000 -15.435 0.000) 15.435 1.446 ( 0.000 15.435 0.000) 15.435 1.821 ( 0.000 -1.162 0.000) 1.162 1.821 ( 0.000 1.162 0.000) 1.162 2.320 ( 0.000 -7.261 0.000) 7.261 2.320 ( 0.000 7.261 0.000) 7.261 2.766 ( 0.000 -7.013 0.000) 7.013 2.766 ( 0.000 7.013 0.000) 7.013 2.799 ( 0.000 -17.609 0.000) 17.609 2.799 ( 0.000 17.609 0.000) 17.609 3.188 ( 0.000 -7.795 0.000) 7.795 3.188 ( 0.000 7.795 0.000) 7.795 3.405 ( 0.000 -16.239 0.000) 16.239 3.405 ( 0.000 16.239 0.000) 16.239 3.821 ( 0.000 -4.744 0.000) 4.744 3.821 ( 0.000 4.744 0.000) 4.744 4.246 ( 0.000 -4.171 0.000) 4.171 4.246 ( 0.000 4.171 0.000) 4.171 4.299 ( 0.000 -15.381 0.000) 15.381 4.299 ( 0.000 15.381 0.000) 15.381 4.622 ( 0.000 -12.566 0.000) 12.566 4.622 ( 0.000 12.566 0.000) 12.566 4.647 ( 0.000 -11.720 0.000) 11.720 4.647 ( 0.000 11.720 0.000) 11.720 4.985 ( 0.000 -2.840 0.000) 2.840 4.985 ( 0.000 2.840 0.000) 2.840 5.502 ( 0.000 -4.648 0.000) 4.648 5.502 ( 0.000 4.648 0.000) 4.648 5.609 ( 0.000 -4.451 0.000) 4.451 5.609 ( 0.000 4.451 0.000) 4.451 5.970 ( 0.000 -9.559 0.000) 9.559 5.970 ( 0.000 9.559 0.000) 9.559 6.015 ( 0.000 -4.548 0.000) 4.548 6.015 ( 0.000 4.548 0.000) 4.548 6.044 ( 0.000 -0.264 0.000) 0.264 6.044 ( 0.000 0.264 0.000) 0.264 6.239 ( 0.000 -4.945 0.000) 4.945 6.239 ( 0.000 4.945 0.000) 4.945 6.419 ( 0.000 -1.912 0.000) 1.912 6.419 ( 0.000 1.912 0.000) 1.912 6.654 ( 0.000 -4.495 0.000) 4.495 6.654 ( 0.000 4.495 0.000) 4.495 6.830 ( 0.000 -4.695 0.000) 4.695 6.830 ( 0.000 4.695 0.000) 4.695 7.429 ( 0.000 -16.300 0.000) 16.300 7.429 ( 0.000 16.300 0.000) 16.300 7.808 ( 0.000 -8.866 0.000) 8.866 7.808 ( 0.000 8.866 0.000) 8.866 7.985 ( 0.000 -6.248 0.000) 6.248 7.985 ( 0.000 6.248 0.000) 6.248 8.222 ( 0.000 -15.601 0.000) 15.601 8.222 ( 0.000 15.601 0.000) 15.601 8.936 ( 0.000 -1.248 0.000) 1.248 8.936 ( 0.000 1.248 0.000) 1.248 9.237 ( 0.000 -1.503 0.000) 1.503 9.237 ( 0.000 1.503 0.000) 1.503 9.565 ( 0.000 -4.182 0.000) 4.182 9.565 ( 0.000 4.182 0.000) 4.182 9.796 ( 0.000 -9.882 0.000) 9.882 9.796 ( 0.000 9.882 0.000) 9.882 9.932 ( 0.000 -4.599 0.000) 4.599 9.932 ( 0.000 4.599 0.000) 4.599 10.079 ( 0.000 -7.544 0.000) 7.544 10.079 ( 0.000 7.544 0.000) 7.544 10.788 ( 0.000 -2.295 0.000) 2.295 10.788 ( 0.000 2.295 0.000) 2.295 10.804 ( 0.000 -1.643 0.000) 1.643 10.804 ( 0.000 1.643 0.000) 1.643 12.000 ( 0.000 -32.837 0.000) 32.837 12.000 ( 0.000 32.837 0.000) 32.837 12.055 ( 0.000 -32.949 0.000) 32.949 12.055 ( 0.000 32.949 0.000) 32.949 15.365 ( 0.000 -9.023 0.000) 9.023 15.365 ( 0.000 9.023 0.000) 9.023 17.862 ( 0.000 -30.408 0.000) 30.408 17.862 ( 0.000 30.408 0.000) 30.408 20.696 ( 0.000 -3.780 0.000) 3.780 20.696 ( 0.000 3.780 0.000) 3.780 22.070 ( 0.000 -9.693 0.000) 9.693 22.070 ( 0.000 9.693 0.000) 9.693 22.440 ( 0.000 -0.664 0.000) 0.664 22.440 ( 0.000 0.664 0.000) 0.664 22.477 ( 0.000 -7.763 0.000) 7.763 22.477 ( 0.000 7.763 0.000) 7.763 ======================= Grid point 38 (22/75) ======================= q-point: ( 0.11 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.551 ( 10.377 -14.763 0.000) 18.045 1.551 ( 10.377 14.763 0.000) 18.045 1.784 ( -2.015 -3.192 0.000) 3.775 1.784 ( -2.015 3.192 0.000) 3.775 2.277 ( -3.896 -11.028 0.000) 11.696 2.277 ( -3.896 11.028 0.000) 11.696 2.621 ( -12.273 -17.566 0.000) 21.428 2.621 ( -12.273 17.566 0.000) 21.428 2.924 ( 11.561 -14.922 0.000) 18.877 2.924 ( 11.561 14.922 0.000) 18.877 3.274 ( 6.262 -14.109 0.000) 15.436 3.274 ( 6.262 14.109 0.000) 15.436 3.474 ( 6.035 -14.058 0.000) 15.299 3.474 ( 6.035 14.058 0.000) 15.299 3.839 ( 1.891 -6.060 0.000) 6.348 3.839 ( 1.891 6.060 0.000) 6.348 4.179 ( -6.789 -6.261 0.000) 9.235 4.179 ( -6.789 6.261 0.000) 9.235 4.297 ( -0.236 -14.629 0.000) 14.631 4.297 ( -0.236 14.629 0.000) 14.631 4.578 ( -1.862 -7.379 0.000) 7.611 4.578 ( -1.862 7.379 0.000) 7.611 4.634 ( -1.310 -11.323 0.000) 11.399 4.634 ( -1.310 11.323 0.000) 11.399 5.076 ( 6.950 -4.941 0.000) 8.528 5.076 ( 6.950 4.941 0.000) 8.528 5.279 ( -16.543 -2.588 0.000) 16.745 5.279 ( -16.543 2.588 0.000) 16.745 5.573 ( -6.722 -4.096 0.000) 7.872 5.573 ( -6.722 4.096 0.000) 7.872 5.963 ( 0.555 -10.582 0.000) 10.597 5.963 ( 0.555 10.582 0.000) 10.597 5.988 ( -11.549 -5.763 0.000) 12.907 5.988 ( -11.549 5.763 0.000) 12.907 6.138 ( -3.389 -2.304 0.000) 4.097 6.138 ( -3.389 2.304 0.000) 4.097 6.144 ( 9.832 -1.983 0.000) 10.030 6.144 ( 9.832 1.983 0.000) 10.030 6.409 ( -0.859 -1.496 0.000) 1.725 6.409 ( -0.859 1.496 0.000) 1.725 6.687 ( 2.828 -4.501 0.000) 5.316 6.687 ( 2.828 4.501 0.000) 5.316 6.891 ( 5.142 -5.444 0.000) 7.488 6.891 ( 5.142 5.444 0.000) 7.488 7.422 ( -0.860 -15.770 0.000) 15.793 7.422 ( -0.860 15.770 0.000) 15.793 7.822 ( 1.298 -9.772 0.000) 9.858 7.822 ( 1.298 9.772 0.000) 9.858 7.989 ( 0.751 -4.960 0.000) 5.016 7.989 ( 0.751 4.960 0.000) 5.016 8.172 ( -4.091 -13.563 0.000) 14.167 8.172 ( -4.091 13.563 0.000) 14.167 8.915 ( -2.255 -2.936 0.000) 3.702 8.915 ( -2.255 2.936 0.000) 3.702 9.166 ( -6.146 -4.075 0.000) 7.375 9.166 ( -6.146 4.075 0.000) 7.375 9.492 ( -6.018 -6.528 0.000) 8.879 9.492 ( -6.018 6.528 0.000) 8.879 9.768 ( -4.812 -4.400 0.000) 6.520 9.768 ( -4.812 4.400 0.000) 6.520 10.094 ( 14.201 -3.562 0.000) 14.641 10.094 ( 14.201 3.562 0.000) 14.641 10.167 ( 9.920 -3.858 0.000) 10.644 10.167 ( 9.920 3.858 0.000) 10.644 10.828 ( 2.419 -2.560 0.000) 3.522 10.828 ( 2.419 2.560 0.000) 3.522 10.837 ( 4.548 -4.076 0.000) 6.108 10.837 ( 4.548 4.076 0.000) 6.108 12.161 ( 15.948 -33.216 0.000) 36.846 12.161 ( 15.948 33.216 0.000) 36.846 12.206 ( 15.145 -32.563 0.000) 35.913 12.206 ( 15.145 32.563 0.000) 35.913 15.396 ( 3.215 -10.347 0.000) 10.835 15.396 ( 3.215 10.347 0.000) 10.835 17.737 ( -12.666 -27.557 0.000) 30.328 17.737 ( -12.666 27.557 0.000) 30.328 20.737 ( 4.250 -3.094 0.000) 5.257 20.737 ( 4.250 3.094 0.000) 5.257 22.019 ( -4.995 -12.251 0.000) 13.230 22.019 ( -4.995 12.251 0.000) 13.230 22.423 ( -1.852 -4.514 0.000) 4.880 22.423 ( -1.852 4.514 0.000) 4.880 22.457 ( -2.044 -7.055 0.000) 7.345 22.457 ( -2.044 7.055 0.000) 7.345 ======================= Grid point 40 (23/75) ======================= q-point: ( 0.22 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.810 ( 15.181 -12.825 0.000) 19.873 1.810 ( 15.181 12.825 0.000) 19.873 1.819 ( 6.720 -5.638 0.000) 8.772 1.819 ( 6.720 5.638 0.000) 8.772 2.191 ( -4.746 -12.854 0.000) 13.702 2.191 ( -4.746 12.854 0.000) 13.702 2.369 ( -12.512 -17.820 0.000) 21.773 2.369 ( -12.512 17.820 0.000) 21.773 3.180 ( 13.284 -12.006 0.000) 17.906 3.180 ( 13.284 12.006 0.000) 17.906 3.361 ( 1.951 -13.854 0.000) 13.991 3.361 ( 1.951 13.854 0.000) 13.991 3.587 ( 4.744 -10.758 0.000) 11.757 3.587 ( 4.744 10.758 0.000) 11.757 3.879 ( 0.847 -7.765 0.000) 7.811 3.879 ( 0.847 7.765 0.000) 7.811 4.042 ( -4.600 -6.542 0.000) 7.997 4.042 ( -4.600 6.542 0.000) 7.997 4.285 ( -1.138 -12.250 0.000) 12.303 4.285 ( -1.138 12.250 0.000) 12.303 4.582 ( 1.754 -3.957 0.000) 4.329 4.582 ( 1.754 3.957 0.000) 4.329 4.602 ( -1.909 -9.974 0.000) 10.154 4.602 ( -1.909 9.974 0.000) 10.154 4.960 ( -15.338 -2.283 0.000) 15.507 4.960 ( -15.338 2.283 0.000) 15.507 5.191 ( 3.797 -3.585 0.000) 5.222 5.191 ( 3.797 3.585 0.000) 5.222 5.400 ( -9.667 -2.315 0.000) 9.941 5.400 ( -9.667 2.315 0.000) 9.941 5.632 ( -21.179 -6.238 0.000) 22.078 5.632 ( -21.179 6.238 0.000) 22.078 5.998 ( 2.948 -11.379 0.000) 11.755 5.998 ( 2.948 11.379 0.000) 11.755 6.114 ( -1.697 -1.216 0.000) 2.087 6.114 ( -1.697 1.216 0.000) 2.087 6.311 ( 6.561 -2.311 0.000) 6.956 6.311 ( 6.561 2.311 0.000) 6.956 6.399 ( -0.040 -0.443 0.000) 0.445 6.399 ( -0.040 0.443 0.000) 0.445 6.745 ( 3.123 -5.122 0.000) 5.999 6.745 ( 3.123 5.122 0.000) 5.999 6.999 ( 5.748 -7.416 0.000) 9.383 6.999 ( 5.748 7.416 0.000) 9.383 7.388 ( -2.596 -14.056 0.000) 14.294 7.388 ( -2.596 14.056 0.000) 14.294 7.822 ( -2.855 -14.322 0.000) 14.604 7.822 ( -2.855 14.322 0.000) 14.604 8.031 ( 3.979 -2.098 0.000) 4.499 8.031 ( 3.979 2.098 0.000) 4.499 8.137 ( 2.594 -6.740 0.000) 7.222 8.137 ( 2.594 6.740 0.000) 7.222 8.846 ( -4.996 -6.083 0.000) 7.872 8.846 ( -4.996 6.083 0.000) 7.872 9.038 ( -6.713 -5.857 0.000) 8.908 9.038 ( -6.713 5.857 0.000) 8.908 9.367 ( -6.527 -6.147 0.000) 8.966 9.367 ( -6.527 6.147 0.000) 8.966 9.612 ( -10.322 -3.709 0.000) 10.968 9.612 ( -10.322 3.709 0.000) 10.968 10.396 ( 15.836 -2.274 0.000) 15.998 10.396 ( 15.836 2.274 0.000) 15.998 10.416 ( 14.189 -4.960 0.000) 15.031 10.416 ( 14.189 4.960 0.000) 15.031 10.886 ( 3.253 -4.420 0.000) 5.488 10.886 ( 3.253 4.420 0.000) 5.488 10.934 ( 4.891 -6.247 0.000) 7.934 10.934 ( 4.891 6.247 0.000) 7.934 12.564 ( 24.152 -31.701 0.000) 39.854 12.564 ( 24.152 31.701 0.000) 39.854 12.595 ( 23.675 -30.212 0.000) 38.383 12.595 ( 23.675 30.212 0.000) 38.383 15.489 ( 6.563 -13.538 0.000) 15.045 15.489 ( 6.563 13.538 0.000) 15.045 17.395 ( -22.224 -21.105 0.000) 30.648 17.395 ( -22.224 21.105 0.000) 30.648 20.856 ( 7.980 -1.277 0.000) 8.081 20.856 ( 7.980 1.277 0.000) 8.081 21.891 ( -8.128 -13.673 0.000) 15.907 21.891 ( -8.128 13.673 0.000) 15.907 22.371 ( -3.291 -6.031 0.000) 6.870 22.371 ( -3.291 6.031 0.000) 6.870 22.404 ( -3.285 -5.118 0.000) 6.081 22.404 ( -3.285 5.118 0.000) 6.081 ======================= Grid point 42 (24/75) ======================= q-point: ( 0.33 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.016 ( 8.560 -3.180 0.000) 9.131 2.016 ( 8.560 3.180 0.000) 9.131 2.020 ( 0.742 -1.327 0.000) 1.520 2.020 ( 0.742 1.327 0.000) 1.520 2.123 ( 1.923 -0.957 0.000) 2.148 2.123 ( 1.923 0.957 0.000) 2.148 2.254 ( 6.140 -5.639 0.000) 8.337 2.254 ( 6.140 5.639 0.000) 8.337 3.340 ( -3.739 -11.597 0.000) 12.185 3.340 ( -3.739 11.597 0.000) 12.185 3.354 ( 2.788 -13.956 0.000) 14.232 3.354 ( 2.788 13.956 0.000) 14.232 3.658 ( 3.337 -5.498 0.000) 6.432 3.658 ( 3.337 5.498 0.000) 6.432 3.831 ( -3.847 -5.227 0.000) 6.490 3.831 ( -3.847 5.227 0.000) 6.490 4.069 ( 5.150 -10.699 0.000) 11.874 4.069 ( 5.150 10.699 0.000) 11.874 4.263 ( -0.608 -9.553 0.000) 9.573 4.263 ( -0.608 9.553 0.000) 9.573 4.567 ( -1.557 -7.105 0.000) 7.274 4.567 ( -1.557 7.105 0.000) 7.274 4.621 ( 1.774 -3.576 0.000) 3.991 4.621 ( 1.774 3.576 0.000) 3.991 4.731 ( -7.564 -6.308 0.000) 9.849 4.731 ( -7.564 6.308 0.000) 9.849 5.087 ( -16.859 -8.433 0.000) 18.850 5.087 ( -16.859 8.433 0.000) 18.850 5.244 ( -5.712 -1.302 0.000) 5.858 5.244 ( -5.712 1.302 0.000) 5.858 5.353 ( -4.801 -1.512 0.000) 5.034 5.353 ( -4.801 1.512 0.000) 5.034 6.065 ( 3.556 -9.897 0.000) 10.517 6.065 ( 3.556 9.897 0.000) 10.517 6.076 ( -1.213 -2.762 0.000) 3.016 6.076 ( -1.213 2.762 0.000) 3.016 6.386 ( 1.400 -2.858 0.000) 3.182 6.386 ( 1.400 2.858 0.000) 3.182 6.399 ( -0.181 -2.067 0.000) 2.075 6.399 ( -0.181 2.067 0.000) 2.075 6.813 ( 4.095 -6.464 0.000) 7.652 6.813 ( 4.095 6.464 0.000) 7.652 7.076 ( 0.734 -10.468 0.000) 10.494 7.076 ( 0.734 10.468 0.000) 10.494 7.355 ( 0.705 -10.120 0.000) 10.145 7.355 ( 0.705 10.120 0.000) 10.145 7.712 ( -7.433 -14.838 0.000) 16.595 7.712 ( -7.433 14.838 0.000) 16.595 8.147 ( 7.974 -1.510 0.000) 8.115 8.147 ( 7.974 1.510 0.000) 8.115 8.279 ( 10.820 -2.003 0.000) 11.004 8.279 ( 10.820 2.003 0.000) 11.004 8.719 ( -8.223 -7.425 0.000) 11.080 8.719 ( -8.223 7.425 0.000) 11.080 8.907 ( -7.245 -5.912 0.000) 9.351 8.907 ( -7.245 5.912 0.000) 9.351 9.258 ( -4.368 -5.136 0.000) 6.742 9.258 ( -4.368 5.136 0.000) 6.742 9.407 ( -10.112 -3.775 0.000) 10.793 9.407 ( -10.112 3.775 0.000) 10.793 10.669 ( 11.331 -6.324 0.000) 12.977 10.669 ( 11.331 6.324 0.000) 12.977 10.673 ( 12.470 -3.368 0.000) 12.917 10.673 ( 12.470 3.368 0.000) 12.917 10.939 ( 1.912 -6.222 0.000) 6.509 10.939 ( 1.912 6.222 0.000) 6.509 11.004 ( 1.965 -6.911 0.000) 7.185 11.004 ( 1.965 6.911 0.000) 7.185 13.018 ( 21.282 -24.257 0.000) 32.270 13.018 ( 21.282 24.258 0.000) 32.270 13.047 ( 21.234 -22.825 0.000) 31.175 13.047 ( 21.234 22.825 0.000) 31.175 15.659 ( 11.535 -16.101 0.000) 19.807 15.659 ( 11.535 16.101 0.000) 19.807 16.913 ( -26.919 -15.311 0.000) 30.968 16.913 ( -26.919 15.311 0.000) 30.968 21.038 ( 10.731 -2.012 0.000) 10.918 21.038 ( 10.731 2.012 0.000) 10.918 21.712 ( -10.386 -12.011 0.000) 15.879 21.712 ( -10.386 12.011 0.000) 15.879 22.309 ( -2.749 -5.460 0.000) 6.113 22.309 ( -2.749 5.460 0.000) 6.113 22.339 ( -3.217 -2.398 0.000) 4.012 22.339 ( -3.217 2.398 0.000) 4.012 ======================= Grid point 44 (25/75) ======================= q-point: ( 0.44 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.972 ( -1.308 -0.911 0.000) 1.594 1.972 ( -1.308 0.911 0.000) 1.594 1.995 ( -3.117 -8.622 0.000) 9.168 1.995 ( -3.117 8.622 0.000) 9.168 2.353 ( 12.069 -8.331 0.000) 14.665 2.353 ( 12.069 8.331 0.000) 14.665 2.429 ( 5.260 -5.060 0.000) 7.298 2.429 ( 5.260 5.060 0.000) 7.298 3.260 ( -2.525 -4.808 0.000) 5.431 3.260 ( -2.525 4.808 0.000) 5.431 3.301 ( -5.497 -9.651 0.000) 11.106 3.301 ( -5.497 9.651 0.000) 11.106 3.718 ( 2.731 -1.923 0.000) 3.340 3.718 ( 2.731 1.923 0.000) 3.340 3.769 ( -2.727 -2.958 0.000) 4.023 3.769 ( -2.727 2.958 0.000) 4.023 4.177 ( 5.413 -12.688 0.000) 13.794 4.177 ( 5.413 12.688 0.000) 13.794 4.252 ( -1.804 -11.429 0.000) 11.571 4.252 ( -1.804 11.429 0.000) 11.571 4.569 ( 3.093 -2.119 0.000) 3.750 4.569 ( 3.093 2.119 0.000) 3.750 4.636 ( -0.770 -4.265 0.000) 4.333 4.636 ( -0.770 4.265 0.000) 4.333 4.668 ( 0.181 -2.436 0.000) 2.443 4.668 ( 0.181 2.436 0.000) 2.443 4.770 ( -12.584 -6.054 0.000) 13.965 4.770 ( -12.584 6.054 0.000) 13.965 5.199 ( 1.145 -1.668 0.000) 2.023 5.199 ( 1.145 1.668 0.000) 2.023 5.270 ( -5.024 -2.960 0.000) 5.831 5.270 ( -5.024 2.960 0.000) 5.831 6.088 ( 1.925 -3.531 0.000) 4.021 6.088 ( 1.925 3.531 0.000) 4.021 6.110 ( 0.507 -5.861 0.000) 5.883 6.110 ( 0.507 5.861 0.000) 5.883 6.389 ( -0.302 -3.690 0.000) 3.702 6.389 ( -0.302 3.690 0.000) 3.702 6.391 ( -0.489 -3.551 0.000) 3.585 6.391 ( -0.489 3.551 0.000) 3.585 6.906 ( 5.559 -8.407 0.000) 10.079 6.906 ( 5.559 8.407 0.000) 10.079 7.018 ( -5.503 -10.555 0.000) 11.904 7.018 ( -5.503 10.555 0.000) 11.904 7.431 ( 6.170 -9.205 0.000) 11.081 7.431 ( 6.170 9.205 0.000) 11.081 7.565 ( -7.489 -12.066 0.000) 14.201 7.565 ( -7.489 12.066 0.000) 14.201 8.328 ( 10.480 -3.717 0.000) 11.120 8.328 ( 10.480 3.717 0.000) 11.120 8.508 ( 9.514 -0.405 0.000) 9.522 8.508 ( 9.514 0.405 0.000) 9.522 8.539 ( -7.396 -5.330 0.000) 9.116 8.539 ( -7.396 5.330 0.000) 9.116 8.740 ( -10.387 -3.846 0.000) 11.077 8.740 ( -10.387 3.846 0.000) 11.077 9.210 ( -0.360 -2.579 0.000) 2.604 9.210 ( -0.360 2.579 0.000) 2.604 9.254 ( -5.211 -1.632 0.000) 5.460 9.254 ( -5.211 1.632 0.000) 5.460 10.837 ( 5.858 -5.549 0.000) 8.070 10.837 ( 5.858 5.549 0.000) 8.070 10.856 ( 5.426 -3.450 0.000) 6.430 10.856 ( 5.426 3.450 0.000) 6.430 10.958 ( 0.750 -5.536 0.000) 5.586 10.958 ( 0.750 5.536 0.000) 5.586 11.002 ( -2.134 -5.022 0.000) 5.456 11.002 ( -2.134 5.022 0.000) 5.456 13.324 ( 9.200 -10.058 0.000) 13.631 13.324 ( 9.200 10.058 0.000) 13.631 13.340 ( 7.785 -8.111 0.000) 11.243 13.340 ( 7.785 8.111 0.000) 11.243 15.953 ( 19.316 -15.232 0.000) 24.599 15.953 ( 19.316 15.232 0.000) 24.599 16.395 ( -25.892 -13.371 0.000) 29.141 16.395 ( -25.892 13.371 0.000) 29.141 21.261 ( 12.131 -5.310 0.000) 13.242 21.261 ( 12.131 5.310 0.000) 13.242 21.495 ( -11.951 -8.831 0.000) 14.860 21.495 ( -11.951 8.831 0.000) 14.860 22.276 ( -0.553 -3.465 0.000) 3.509 22.276 ( -0.553 3.465 0.000) 3.509 22.289 ( -1.788 -0.698 0.000) 1.920 22.289 ( -1.788 0.698 0.000) 1.920 ======================= Grid point 81 (26/75) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.414 ( 0.000 0.000 18.772) 18.772 0.450 ( 0.000 0.000 20.656) 20.656 0.849 ( 0.000 0.000 38.536) 38.536 1.036 ( 0.000 0.000 -8.696) 8.696 1.170 ( 0.000 0.000 -10.844) 10.844 2.095 ( 0.000 0.000 14.277) 14.277 2.129 ( 0.000 0.000 -17.790) 17.790 2.863 ( 0.000 0.000 -16.039) 16.039 3.122 ( 0.000 0.000 4.537) 4.537 3.176 ( 0.000 0.000 -0.119) 0.119 3.323 ( 0.000 0.000 1.869) 1.869 3.391 ( 0.000 0.000 8.281) 8.281 3.790 ( 0.000 0.000 -8.073) 8.073 3.811 ( 0.000 0.000 -15.506) 15.506 4.015 ( 0.000 0.000 8.932) 8.932 4.062 ( 0.000 0.000 4.406) 4.406 4.090 ( 0.000 0.000 4.382) 4.382 4.323 ( 0.000 0.000 -4.611) 4.611 4.550 ( 0.000 0.000 -0.135) 0.135 4.628 ( 0.000 0.000 -10.797) 10.797 4.651 ( 0.000 0.000 11.386) 11.386 4.792 ( 0.000 0.000 4.340) 4.340 4.964 ( 0.000 0.000 -2.507) 2.507 5.049 ( 0.000 0.000 4.636) 4.636 5.196 ( 0.000 0.000 0.577) 0.577 5.227 ( 0.000 0.000 -4.426) 4.426 5.357 ( 0.000 0.000 -5.690) 5.690 5.405 ( 0.000 0.000 -2.105) 2.105 5.468 ( 0.000 0.000 -2.336) 2.336 5.520 ( 0.000 0.000 -3.675) 3.675 5.670 ( 0.000 0.000 12.785) 12.785 5.685 ( 0.000 0.000 4.385) 4.385 5.729 ( 0.000 0.000 3.399) 3.399 5.847 ( 0.000 0.000 -2.155) 2.155 5.942 ( 0.000 0.000 3.437) 3.437 6.156 ( 0.000 0.000 -11.335) 11.335 6.297 ( 0.000 0.000 4.908) 4.908 6.336 ( 0.000 0.000 -0.414) 0.414 6.424 ( 0.000 0.000 -0.113) 0.113 6.448 ( 0.000 0.000 -1.304) 1.304 6.700 ( 0.000 0.000 1.211) 1.211 6.714 ( 0.000 0.000 5.343) 5.343 6.796 ( 0.000 0.000 -2.093) 2.093 6.879 ( 0.000 0.000 -0.874) 0.874 6.930 ( 0.000 0.000 -4.538) 4.538 6.981 ( 0.000 0.000 -2.239) 2.239 7.771 ( 0.000 0.000 2.014) 2.014 7.833 ( 0.000 0.000 2.147) 2.147 8.012 ( 0.000 0.000 2.325) 2.325 8.110 ( 0.000 0.000 2.720) 2.720 8.232 ( 0.000 0.000 -3.980) 3.980 8.266 ( 0.000 0.000 -3.867) 3.867 8.620 ( 0.000 0.000 7.099) 7.099 8.697 ( 0.000 0.000 2.512) 2.512 8.894 ( 0.000 0.000 -4.136) 4.136 8.931 ( 0.000 0.000 1.447) 1.447 9.008 ( 0.000 0.000 -8.035) 8.035 9.019 ( 0.000 0.000 -2.266) 2.266 9.315 ( 0.000 0.000 7.672) 7.672 9.704 ( 0.000 0.000 -7.456) 7.456 9.705 ( 0.000 0.000 4.744) 4.744 9.876 ( 0.000 0.000 -3.009) 3.009 9.995 ( 0.000 0.000 2.413) 2.413 10.056 ( 0.000 0.000 -0.673) 0.673 10.719 ( 0.000 0.000 1.954) 1.954 10.756 ( 0.000 0.000 0.116) 0.116 11.039 ( 0.000 0.000 1.394) 1.394 11.096 ( 0.000 0.000 1.422) 1.422 11.142 ( 0.000 0.000 -2.183) 2.183 11.156 ( 0.000 0.000 -0.716) 0.716 13.189 ( 0.000 0.000 0.371) 0.371 13.209 ( 0.000 0.000 -0.360) 0.360 13.628 ( 0.000 0.000 0.178) 0.178 13.638 ( 0.000 0.000 -0.208) 0.208 15.571 ( 0.000 0.000 8.388) 8.388 16.057 ( 0.000 0.000 -9.690) 9.690 20.591 ( 0.000 0.000 6.332) 6.332 20.902 ( 0.000 0.000 -5.258) 5.258 21.415 ( 0.000 0.000 7.466) 7.466 21.876 ( 0.000 0.000 -10.072) 10.072 22.868 ( 0.000 0.000 0.046) 0.046 22.869 ( 0.000 0.000 -0.006) 0.006 23.690 ( 0.000 0.000 8.150) 8.150 24.045 ( 0.000 0.000 -5.475) 5.475 ======================= Grid point 82 (27/75) ======================= q-point: ( 0.11 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.520 ( 11.799 0.000 16.537) 20.314 0.720 ( 24.667 0.000 11.367) 27.160 1.136 ( 22.038 0.000 26.512) 34.475 1.205 ( 17.756 0.000 -5.238) 18.512 1.315 ( 13.281 0.000 -13.733) 19.105 2.103 ( -1.731 0.000 -11.686) 11.814 2.189 ( 10.365 0.000 10.451) 14.719 2.718 ( -12.415 0.000 -6.773) 14.142 3.073 ( -1.666 0.000 1.979) 2.587 3.145 ( -3.809 0.000 -1.386) 4.053 3.293 ( -3.299 0.000 1.891) 3.802 3.576 ( 13.741 0.000 0.915) 13.771 3.639 ( -9.395 0.000 -6.890) 11.651 3.801 ( -3.665 0.000 -7.972) 8.774 4.038 ( 1.572 0.000 5.562) 5.780 4.081 ( 0.898 0.000 -1.816) 2.026 4.108 ( 1.809 0.000 4.777) 5.108 4.342 ( 2.227 0.000 -4.146) 4.706 4.547 ( -3.498 0.000 1.373) 3.757 4.618 ( -3.197 0.000 11.680) 12.110 4.624 ( -0.064 0.000 -9.267) 9.267 4.827 ( 2.205 0.000 4.451) 4.967 4.932 ( -13.822 0.000 0.269) 13.825 4.994 ( -4.959 0.000 4.814) 6.911 5.036 ( 1.095 0.000 -3.016) 3.209 5.061 ( -12.445 0.000 -7.845) 14.712 5.213 ( -14.399 0.000 4.514) 15.090 5.332 ( -2.814 0.000 -7.848) 8.337 5.442 ( -5.415 0.000 0.843) 5.480 5.460 ( -3.269 0.000 1.854) 3.758 5.565 ( -9.002 0.000 3.686) 9.728 5.658 ( -1.359 0.000 -1.896) 2.333 5.694 ( 0.268 0.000 10.163) 10.166 5.756 ( -6.672 0.000 7.045) 9.703 6.012 ( 8.488 0.000 -2.798) 8.938 6.037 ( -8.192 0.000 -6.052) 10.185 6.199 ( 3.672 0.000 3.334) 4.959 6.335 ( 2.412 0.000 -0.011) 2.412 6.412 ( -2.529 0.000 1.623) 3.005 6.474 ( 1.539 0.000 0.016) 1.539 6.597 ( -9.103 0.000 1.739) 9.268 6.731 ( -1.687 0.000 4.776) 5.066 6.883 ( -0.913 0.000 -6.034) 6.102 6.911 ( 1.926 0.000 -2.886) 3.470 7.023 ( 8.784 0.000 0.459) 8.796 7.154 ( 18.781 0.000 -5.163) 19.478 7.797 ( 4.965 0.000 0.495) 4.989 7.848 ( 2.564 0.000 3.551) 4.380 7.983 ( -1.533 0.000 1.542) 2.174 8.112 ( -0.285 0.000 2.850) 2.865 8.205 ( 1.689 0.000 -3.133) 3.559 8.288 ( 1.667 0.000 -4.300) 4.612 8.563 ( -3.285 0.000 5.576) 6.472 8.654 ( -4.675 0.000 0.569) 4.709 8.974 ( 5.516 0.000 -1.954) 5.851 9.084 ( 11.883 0.000 -5.151) 12.952 9.200 ( 10.626 0.000 -0.410) 10.634 9.313 ( 10.865 0.000 -8.027) 13.509 9.353 ( 7.687 0.000 6.552) 10.101 9.560 ( -3.429 0.000 0.076) 3.430 9.725 ( -3.290 0.000 6.333) 7.137 9.879 ( -2.962 0.000 -1.371) 3.264 10.080 ( 11.038 0.000 3.259) 11.509 10.411 ( 13.383 0.000 -12.295) 18.173 10.737 ( -2.060 0.000 0.490) 2.117 10.745 ( 1.801 0.000 0.486) 1.866 10.849 ( -7.672 0.000 6.577) 10.105 11.065 ( -1.543 0.000 -3.226) 3.576 11.176 ( 2.368 0.000 1.254) 2.679 11.209 ( 3.341 0.000 0.002) 3.341 13.111 ( -8.037 0.000 0.194) 8.039 13.116 ( -8.338 0.000 0.015) 8.338 14.020 ( 34.989 0.000 10.599) 36.559 15.606 ( 21.221 0.000 -11.020) 23.912 16.020 ( 101.496 0.000 -99.579) 142.188 16.089 ( 2.863 0.000 -8.166) 8.654 20.657 ( 7.068 0.000 5.960) 9.246 20.947 ( 4.351 0.000 -4.376) 6.171 21.488 ( 6.813 0.000 7.696) 10.278 21.952 ( 7.301 0.000 -10.162) 12.513 22.836 ( -3.218 0.000 0.195) 3.224 22.843 ( -2.647 0.000 -0.029) 2.647 23.192 ( -54.226 0.000 40.143) 67.468 23.509 ( -17.451 0.000 4.380) 17.992 ======================= Grid point 83 (28/75) ======================= q-point: ( 0.22 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.841 ( 19.058 0.000 7.330) 20.419 1.225 ( 26.610 0.000 7.915) 27.763 1.560 ( 20.497 0.000 17.368) 26.866 1.567 ( 9.497 0.000 -19.560) 21.744 1.628 ( 24.028 0.000 -3.692) 24.310 2.146 ( 9.124 0.000 2.034) 9.348 2.414 ( 9.210 0.000 2.147) 9.457 2.466 ( -12.849 0.000 -1.104) 12.897 3.075 ( -1.283 0.000 -1.005) 1.630 3.088 ( 3.024 0.000 -0.132) 3.026 3.185 ( -8.023 0.000 3.103) 8.602 3.434 ( -12.156 0.000 0.427) 12.164 3.722 ( -3.033 0.000 -7.877) 8.441 3.836 ( 12.590 0.000 -6.695) 14.260 4.043 ( -1.238 0.000 -1.360) 1.839 4.064 ( -1.893 0.000 -2.429) 3.080 4.170 ( 3.939 0.000 4.135) 5.711 4.406 ( 3.850 0.000 -1.446) 4.112 4.429 ( -7.385 0.000 5.872) 9.435 4.520 ( -7.232 0.000 6.736) 9.883 4.632 ( 0.708 0.000 -6.286) 6.326 4.704 ( -6.437 0.000 4.901) 8.090 4.744 ( -10.287 0.000 1.248) 10.362 4.860 ( -8.271 0.000 -7.127) 10.918 4.946 ( -12.754 0.000 2.695) 13.036 4.979 ( 4.097 0.000 3.239) 5.223 5.133 ( 6.234 0.000 -2.617) 6.761 5.211 ( -10.350 0.000 -6.047) 11.987 5.310 ( -7.729 0.000 -0.237) 7.732 5.360 ( -4.213 0.000 1.733) 4.556 5.405 ( -7.489 0.000 -1.691) 7.677 5.588 ( -6.712 0.000 0.613) 6.740 5.670 ( -4.004 0.000 -1.119) 4.157 5.672 ( -3.112 0.000 9.561) 10.055 5.918 ( -3.870 0.000 -0.893) 3.971 6.138 ( 0.471 0.000 -5.929) 5.948 6.255 ( -0.322 0.000 0.969) 1.021 6.353 ( -3.041 0.000 0.781) 3.140 6.381 ( 3.181 0.000 2.886) 4.295 6.409 ( -7.008 0.000 -1.485) 7.164 6.501 ( 0.744 0.000 4.683) 4.742 6.700 ( -1.797 0.000 5.290) 5.587 6.804 ( -2.830 0.000 -4.305) 5.152 6.942 ( 0.044 0.000 -4.873) 4.873 7.291 ( 16.181 0.000 2.312) 16.345 7.517 ( 17.264 0.000 -8.209) 19.116 7.940 ( 8.852 0.000 -1.050) 8.914 7.960 ( 8.994 0.000 9.178) 12.850 7.984 ( 2.258 0.000 -1.361) 2.637 8.107 ( 0.278 0.000 3.408) 3.420 8.274 ( 5.245 0.000 -3.125) 6.106 8.318 ( 1.412 0.000 -4.643) 4.853 8.529 ( -0.419 0.000 4.385) 4.405 8.629 ( 1.697 0.000 -0.239) 1.714 9.035 ( 1.013 0.000 -1.691) 1.972 9.162 ( -2.131 0.000 -7.602) 7.895 9.244 ( -1.780 0.000 4.935) 5.246 9.445 ( -1.548 0.000 -3.896) 4.193 9.529 ( -3.825 0.000 5.608) 6.788 9.670 ( 11.999 0.000 -2.040) 12.171 9.767 ( 14.831 0.000 3.365) 15.208 9.807 ( 3.669 0.000 1.911) 4.137 10.350 ( 15.041 0.000 3.257) 15.390 10.559 ( 3.029 0.000 -4.438) 5.373 10.678 ( -3.601 0.000 0.818) 3.692 10.705 ( -0.967 0.000 0.698) 1.193 10.886 ( 7.861 0.000 2.457) 8.236 11.068 ( 2.287 0.000 -4.553) 5.095 11.218 ( 1.737 0.000 2.211) 2.812 11.262 ( 1.578 0.000 -0.149) 1.585 12.881 ( -15.940 0.000 0.049) 15.940 12.883 ( -15.510 0.000 -0.017) 15.510 14.759 ( 37.155 0.000 22.984) 43.689 15.890 ( 16.360 0.000 1.570) 16.435 16.140 ( 1.567 0.000 -3.688) 4.007 17.152 ( 22.502 0.000 -81.829) 84.866 20.870 ( 14.950 0.000 4.284) 15.551 21.052 ( 6.162 0.000 -0.777) 6.211 21.624 ( 5.290 0.000 11.470) 12.632 22.120 ( 9.174 0.000 -10.233) 13.743 22.442 ( -23.848 0.000 31.961) 39.878 22.749 ( -5.710 0.000 0.580) 5.739 22.772 ( -4.504 0.000 -0.245) 4.510 23.090 ( -24.240 0.000 -1.643) 24.296 ======================= Grid point 84 (29/75) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.205 ( 18.255 0.000 4.128) 18.716 1.663 ( 6.085 0.000 -9.847) 11.576 1.732 ( 22.828 0.000 3.827) 23.147 1.846 ( 7.219 0.000 14.367) 16.078 2.103 ( 24.491 0.000 -7.106) 25.501 2.213 ( -11.633 0.000 2.667) 11.935 2.468 ( 18.737 0.000 -1.983) 18.841 2.473 ( 0.271 0.000 -0.969) 1.006 2.974 ( -12.400 0.000 3.393) 12.855 3.068 ( -4.925 0.000 -0.712) 4.976 3.179 ( 4.435 0.000 -0.828) 4.512 3.183 ( -12.832 0.000 2.713) 13.116 3.766 ( 9.059 0.000 -5.861) 10.790 3.985 ( -0.901 0.000 -8.970) 9.015 4.036 ( -0.735 0.000 -0.750) 1.050 4.062 ( 7.116 0.000 -4.349) 8.339 4.234 ( 1.583 0.000 6.303) 6.499 4.280 ( -7.400 0.000 5.843) 9.429 4.431 ( 0.904 0.000 7.888) 7.939 4.461 ( 1.111 0.000 1.004) 1.498 4.537 ( -10.265 0.000 1.318) 10.349 4.636 ( -0.921 0.000 -4.415) 4.510 4.653 ( -0.341 0.000 3.232) 3.250 4.747 ( -2.694 0.000 -7.561) 8.027 4.761 ( -5.483 0.000 0.875) 5.552 5.020 ( -7.014 0.000 -5.207) 8.735 5.076 ( 4.584 0.000 2.802) 5.373 5.152 ( -7.806 0.000 -1.899) 8.034 5.248 ( -6.990 0.000 -0.521) 7.009 5.262 ( 6.137 0.000 -1.957) 6.441 5.325 ( -1.357 0.000 -2.444) 2.795 5.412 ( -10.471 0.000 3.835) 11.151 5.579 ( -5.691 0.000 -4.387) 7.185 5.587 ( -4.634 0.000 2.723) 5.375 5.835 ( -6.994 0.000 3.206) 7.693 5.885 ( -19.809 0.000 0.648) 19.819 6.229 ( -3.342 0.000 -0.322) 3.357 6.362 ( 7.077 0.000 -4.380) 8.323 6.366 ( -1.807 0.000 3.133) 3.617 6.466 ( 3.708 0.000 -0.021) 3.708 6.520 ( 1.199 0.000 5.372) 5.504 6.655 ( -2.885 0.000 6.450) 7.066 6.796 ( 1.448 0.000 -4.148) 4.394 6.924 ( -1.638 0.000 -4.406) 4.701 7.585 ( 13.538 0.000 2.174) 13.711 7.775 ( 9.925 0.000 -5.775) 11.483 8.015 ( 1.481 0.000 0.452) 1.548 8.020 ( -1.730 0.000 0.120) 1.735 8.217 ( 11.587 0.000 0.555) 11.600 8.221 ( 14.159 0.000 5.365) 15.142 8.343 ( 1.525 0.000 -3.971) 4.254 8.408 ( 8.711 0.000 -1.833) 8.901 8.539 ( 1.993 0.000 3.506) 4.034 8.685 ( 2.823 0.000 -2.057) 3.493 9.035 ( -1.230 0.000 -2.111) 2.443 9.076 ( -5.990 0.000 -5.075) 7.851 9.192 ( -2.426 0.000 4.734) 5.320 9.334 ( -7.973 0.000 1.247) 8.070 9.424 ( -5.587 0.000 3.000) 6.341 9.577 ( -9.431 0.000 -1.905) 9.622 10.112 ( 16.172 0.000 1.565) 16.248 10.148 ( 17.571 0.000 0.494) 17.578 10.530 ( -3.666 0.000 -0.363) 3.684 10.551 ( -0.431 0.000 -1.842) 1.892 10.699 ( 12.276 0.000 3.740) 12.833 10.814 ( 10.073 0.000 -1.000) 10.123 11.104 ( 15.356 0.000 0.722) 15.372 11.148 ( 3.687 0.000 -0.807) 3.774 11.258 ( -1.977 0.000 0.214) 1.989 11.260 ( 5.741 0.000 -0.023) 5.741 12.508 ( -22.562 0.000 0.154) 22.563 12.519 ( -22.063 0.000 -0.257) 22.065 15.366 ( 25.635 0.000 23.685) 34.902 16.126 ( -3.344 0.000 2.981) 4.480 16.243 ( 19.842 0.000 -4.190) 20.280 17.248 ( -7.050 0.000 -49.310) 49.811 21.175 ( 6.600 0.000 4.247) 7.848 21.218 ( 20.576 0.000 0.684) 20.587 21.614 ( -6.250 0.000 19.001) 20.003 22.237 ( 0.421 0.000 9.327) 9.337 22.266 ( 4.146 0.000 -11.089) 11.839 22.624 ( -7.182 0.000 1.075) 7.262 22.626 ( -19.296 0.000 -2.658) 19.478 22.686 ( -6.858 0.000 -1.270) 6.975 ======================= Grid point 85 (30/75) ======================= q-point: ( 0.44 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.536 ( 15.939 0.000 3.309) 16.279 1.786 ( 8.517 0.000 -5.395) 10.082 1.800 ( -10.272 0.000 5.876) 11.834 1.982 ( -11.073 0.000 -0.957) 11.114 2.184 ( 21.732 0.000 5.635) 22.451 2.541 ( 19.602 0.000 -7.333) 20.929 2.561 ( -15.182 0.000 3.107) 15.497 2.569 ( 9.654 0.000 5.083) 10.910 2.850 ( -12.684 0.000 7.438) 14.704 2.935 ( -14.865 0.000 -5.395) 15.813 2.952 ( 14.536 0.000 -3.512) 14.954 3.182 ( -6.119 0.000 -4.894) 7.835 3.960 ( 7.180 0.000 -2.185) 7.505 3.999 ( 4.374 0.000 -3.855) 5.831 4.026 ( -0.968 0.000 1.122) 1.482 4.115 ( -3.944 0.000 -1.800) 4.336 4.186 ( -1.654 0.000 6.466) 6.675 4.212 ( -2.895 0.000 6.155) 6.802 4.401 ( -1.443 0.000 -0.859) 1.679 4.438 ( -2.962 0.000 -1.709) 3.420 4.596 ( 13.242 0.000 3.731) 13.757 4.646 ( 2.439 0.000 -1.214) 2.725 4.676 ( 1.985 0.000 0.381) 2.021 4.706 ( -2.937 0.000 -0.407) 2.965 4.736 ( 3.187 0.000 0.328) 3.204 4.970 ( -12.868 0.000 -2.055) 13.031 4.976 ( 2.360 0.000 -8.781) 9.092 5.067 ( -5.678 0.000 -6.108) 8.339 5.221 ( 4.215 0.000 4.144) 5.911 5.257 ( -2.050 0.000 6.084) 6.420 5.295 ( -2.555 0.000 1.369) 2.899 5.355 ( -2.609 0.000 -1.202) 2.872 5.441 ( -3.680 0.000 -2.676) 4.550 5.544 ( 1.562 0.000 -3.582) 3.908 5.551 ( -10.741 0.000 0.866) 10.776 5.658 ( -9.278 0.000 -2.408) 9.586 6.245 ( 3.366 0.000 4.057) 5.272 6.315 ( -3.352 0.000 4.710) 5.781 6.470 ( 3.814 0.000 -3.940) 5.483 6.505 ( 0.184 0.000 -2.402) 2.409 6.549 ( 1.964 0.000 6.702) 6.984 6.597 ( -2.909 0.000 7.166) 7.734 6.838 ( 2.511 0.000 -4.122) 4.827 6.885 ( -2.324 0.000 -4.146) 4.753 7.802 ( 9.141 0.000 1.741) 9.305 7.929 ( 6.297 0.000 -2.797) 6.890 7.944 ( -5.716 0.000 1.401) 5.885 8.013 ( -2.173 0.000 -0.974) 2.381 8.348 ( 2.314 0.000 0.226) 2.325 8.385 ( -0.464 0.000 2.104) 2.154 8.443 ( 10.456 0.000 -4.438) 11.359 8.559 ( 1.986 0.000 -2.808) 3.440 8.694 ( 13.469 0.000 1.266) 13.528 8.730 ( 5.706 0.000 -0.675) 5.746 8.925 ( -10.371 0.000 0.650) 10.391 8.932 ( -9.722 0.000 0.320) 9.727 9.224 ( 5.972 0.000 1.080) 6.069 9.240 ( 0.144 0.000 1.339) 1.347 9.312 ( -5.703 0.000 1.431) 5.880 9.385 ( -9.899 0.000 -0.816) 9.933 10.338 ( 7.949 0.000 0.633) 7.974 10.384 ( 7.688 0.000 -0.908) 7.741 10.452 ( -4.575 0.000 -0.032) 4.575 10.489 ( -4.151 0.000 -1.473) 4.405 10.958 ( 11.301 0.000 2.062) 11.487 11.015 ( 9.695 0.000 -0.108) 9.695 11.117 ( -5.428 0.000 1.891) 5.748 11.170 ( -6.207 0.000 -0.025) 6.207 11.511 ( 25.320 0.000 0.496) 25.325 11.557 ( 22.965 0.000 -1.154) 22.994 12.027 ( -26.828 0.000 0.260) 26.829 12.049 ( -26.157 0.000 -0.547) 26.163 15.762 ( 16.104 0.000 18.133) 24.252 16.004 ( -9.345 0.000 10.646) 14.165 16.634 ( 20.232 0.000 -14.001) 24.604 17.000 ( -17.041 0.000 -28.337) 33.066 21.308 ( 7.294 0.000 9.298) 11.817 21.459 ( -8.425 0.000 14.974) 17.182 21.640 ( 22.741 0.000 -4.035) 23.097 22.074 ( -21.350 0.000 -8.905) 23.132 22.331 ( 7.199 0.000 2.850) 7.743 22.478 ( -7.762 0.000 1.666) 7.938 22.490 ( 3.669 0.000 -2.706) 4.559 22.582 ( -5.165 0.000 -2.223) 5.623 ======================= Grid point 90 (31/75) ======================= q-point: ( 0.00 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.680 ( 0.000 14.452 17.278) 22.525 0.793 ( 0.000 24.770 12.648) 27.812 1.190 ( 0.000 29.366 21.728) 36.530 1.294 ( 0.000 21.586 -8.047) 23.037 1.378 ( 0.000 17.628 -10.137) 20.335 2.099 ( 0.000 -1.259 -13.462) 13.521 2.212 ( 0.000 9.590 11.140) 14.699 2.856 ( 0.000 -20.915 3.881) 21.272 2.890 ( 0.000 1.112 -12.630) 12.679 2.976 ( 0.000 -16.683 -1.146) 16.723 3.315 ( 0.000 -0.411 2.189) 2.228 3.412 ( 0.000 1.062 4.935) 5.048 3.722 ( 0.000 -7.247 -15.594) 17.195 3.732 ( 0.000 -3.412 -6.570) 7.404 4.021 ( 0.000 -0.810 10.407) 10.439 4.111 ( 0.000 2.232 2.077) 3.048 4.235 ( 0.000 11.072 5.955) 12.571 4.248 ( 0.000 -7.428 -4.039) 8.455 4.496 ( 0.000 -9.043 14.793) 17.338 4.601 ( 0.000 0.233 -8.435) 8.438 4.640 ( 0.000 -11.428 0.168) 11.429 4.712 ( 0.000 -13.659 -3.141) 14.016 4.725 ( 0.000 6.539 -7.646) 10.061 5.049 ( 0.000 0.826 2.600) 2.728 5.231 ( 0.000 -5.487 3.887) 6.724 5.248 ( 0.000 0.861 1.970) 2.150 5.281 ( 0.000 -6.226 -4.995) 7.982 5.349 ( 0.000 -4.090 0.966) 4.202 5.486 ( 0.000 1.061 -3.213) 3.384 5.556 ( 0.000 2.884 -4.639) 5.463 5.615 ( 0.000 2.959 9.428) 9.882 5.763 ( 0.000 6.175 3.855) 7.279 5.775 ( 0.000 6.878 6.278) 9.312 5.868 ( 0.000 1.723 -1.250) 2.128 5.904 ( 0.000 6.737 9.236) 11.432 6.152 ( 0.000 0.746 -9.930) 9.958 6.187 ( 0.000 1.549 -0.681) 1.692 6.280 ( 0.000 -1.490 5.023) 5.239 6.424 ( 0.000 -2.997 -5.546) 6.304 6.449 ( 0.000 2.158 -1.137) 2.439 6.650 ( 0.000 -3.431 6.644) 7.477 6.690 ( 0.000 -0.784 0.892) 1.188 6.747 ( 0.000 -3.915 -0.787) 3.993 6.927 ( 0.000 -1.478 -3.722) 4.005 6.953 ( 0.000 0.930 3.128) 3.264 7.111 ( 0.000 10.035 -3.229) 10.541 7.724 ( 0.000 1.536 -2.268) 2.739 7.790 ( 0.000 -1.675 -1.965) 2.582 8.079 ( 0.000 -3.040 2.373) 3.857 8.225 ( 0.000 -3.885 -3.824) 5.451 8.558 ( 0.000 17.159 -3.603) 17.533 8.568 ( 0.000 22.609 -2.158) 22.712 8.590 ( 0.000 -3.651 7.617) 8.447 8.736 ( 0.000 3.433 2.549) 4.276 8.920 ( 0.000 2.841 -4.381) 5.222 8.976 ( 0.000 -3.472 -7.735) 8.478 8.978 ( 0.000 4.856 0.044) 4.857 9.071 ( 0.000 4.872 -2.799) 5.619 9.513 ( 0.000 14.603 6.440) 15.960 9.670 ( 0.000 -2.079 2.598) 3.328 9.741 ( 0.000 10.047 -0.022) 10.047 9.759 ( 0.000 -8.258 -0.904) 8.308 10.010 ( 0.000 2.508 3.116) 3.999 10.137 ( 0.000 3.591 -1.696) 3.971 10.680 ( 0.000 -0.989 1.024) 1.424 10.748 ( 0.000 -1.760 -1.191) 2.125 10.865 ( 0.000 -1.220 6.746) 6.855 11.059 ( 0.000 -3.459 1.251) 3.678 11.102 ( 0.000 -3.403 -2.546) 4.250 11.119 ( 0.000 -3.474 -0.776) 3.559 13.513 ( 0.000 -10.741 0.301) 10.745 13.528 ( 0.000 -10.367 -0.207) 10.369 13.778 ( 0.000 46.545 16.143) 49.265 15.596 ( 0.000 2.227 9.895) 10.142 16.175 ( 0.000 10.855 -11.672) 15.939 16.257 ( 0.000 119.741 -136.683) 181.715 20.620 ( 0.000 2.731 7.823) 8.286 20.996 ( 0.000 8.742 -6.266) 10.755 21.494 ( 0.000 6.823 7.427) 10.086 21.922 ( 0.000 4.193 -9.044) 9.968 22.829 ( 0.000 -3.728 0.159) 3.731 22.836 ( 0.000 -2.930 -0.112) 2.932 22.943 ( 0.000 -58.178 52.580) 78.418 23.515 ( 0.000 -18.947 2.311) 19.087 ======================= Grid point 91 (32/75) ======================= q-point: ( 0.11 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.734 ( 3.488 17.728 13.059) 22.293 0.836 ( 13.503 12.260 12.661) 22.203 1.266 ( 4.340 11.214 -7.087) 13.958 1.504 ( 23.257 26.781 16.327) 39.047 1.567 ( 11.457 15.349 -15.125) 24.405 2.119 ( 3.680 3.365 -5.188) 7.195 2.302 ( 9.567 9.965 9.468) 16.747 2.696 ( -10.563 -6.319 -0.303) 12.313 2.925 ( -1.141 -12.716 -1.856) 12.902 2.993 ( 1.911 -10.244 -3.993) 11.159 3.279 ( -3.458 -1.021 1.579) 3.937 3.441 ( 0.702 -5.294 2.148) 5.756 3.641 ( -3.521 -2.107 -9.755) 10.583 3.756 ( -0.830 -5.435 -9.735) 11.180 4.048 ( 1.896 -0.159 6.010) 6.304 4.119 ( 1.097 1.499 1.671) 2.499 4.171 ( -2.218 -3.012 -0.455) 3.768 4.299 ( 1.768 4.548 0.551) 4.910 4.481 ( -2.550 -8.695 13.780) 16.492 4.540 ( -4.003 -2.302 -2.957) 5.483 4.634 ( -0.061 -6.113 -3.359) 6.975 4.718 ( -1.048 -8.922 -3.230) 9.547 4.757 ( 0.859 -1.897 -3.379) 3.969 5.008 ( -7.064 2.800 3.045) 8.186 5.028 ( -8.907 -0.706 4.114) 9.837 5.136 ( -7.983 2.250 -0.408) 8.304 5.250 ( -4.256 -4.649 -5.664) 8.473 5.323 ( -6.213 2.472 -1.708) 6.902 5.442 ( -5.420 -0.586 1.596) 5.680 5.530 ( -3.935 0.634 -1.154) 4.149 5.557 ( -3.718 2.041 3.475) 5.483 5.649 ( -9.106 2.970 1.916) 9.767 5.765 ( -0.894 6.156 4.013) 7.403 5.848 ( 1.612 7.371 5.228) 9.179 6.037 ( -6.949 0.511 -4.533) 8.313 6.045 ( 6.127 2.980 -2.280) 7.185 6.221 ( 4.286 2.146 -0.710) 4.845 6.340 ( 0.637 0.627 -1.844) 2.050 6.397 ( 1.641 -1.368 1.248) 2.474 6.499 ( 0.433 1.888 3.725) 4.199 6.569 ( -6.134 -1.046 1.144) 6.327 6.692 ( -2.295 -3.932 2.398) 5.146 6.847 ( 10.472 -2.697 0.835) 10.846 6.904 ( -1.367 0.331 -0.352) 1.450 7.077 ( 3.301 3.904 -3.597) 6.252 7.136 ( 10.771 -0.016 -3.934) 11.467 7.775 ( 5.387 0.999 -1.225) 5.614 7.830 ( 4.086 -2.078 -1.453) 4.809 8.076 ( -0.324 -3.117 2.245) 3.855 8.189 ( -4.665 3.394 -0.552) 5.796 8.270 ( -9.277 10.708 1.050) 14.206 8.403 ( -6.263 7.810 0.100) 10.012 8.626 ( -1.819 6.627 2.426) 7.288 8.746 ( -2.625 5.702 -0.085) 6.278 8.967 ( 7.234 -3.939 -0.242) 8.240 9.013 ( 6.353 3.193 -2.797) 7.641 9.185 ( 8.783 -0.629 -2.753) 9.226 9.279 ( 7.521 -2.037 -5.683) 9.644 9.579 ( 7.746 15.340 5.295) 17.982 9.683 ( 2.112 2.609 2.944) 4.464 9.732 ( 0.501 8.170 1.282) 8.285 9.843 ( 0.142 -2.952 -0.621) 3.020 10.100 ( 10.336 2.251 2.753) 10.931 10.277 ( 13.211 -5.337 -3.549) 14.683 10.682 ( -0.473 -0.973 0.350) 1.137 10.723 ( -2.529 -2.033 -0.123) 3.247 10.850 ( 0.926 2.476 4.572) 5.281 11.045 ( -0.169 -1.951 -2.642) 3.288 11.141 ( 3.205 -2.866 0.890) 4.391 11.178 ( 4.519 -2.644 -0.472) 5.257 13.382 ( -10.585 11.498 1.490) 15.700 13.418 ( -9.055 6.281 -0.186) 11.022 14.149 ( 30.832 19.259 19.965) 41.474 15.670 ( 8.178 2.677 7.019) 11.105 16.194 ( 1.817 9.907 -10.334) 14.431 16.795 ( 35.774 50.601 -115.995) 131.510 20.686 ( 6.884 2.607 7.273) 10.348 21.025 ( 2.826 7.262 -4.395) 8.946 21.548 ( 4.947 5.060 8.424) 11.002 21.984 ( 5.924 2.848 -8.994) 11.140 22.636 ( -23.976 -36.274 48.352) 65.027 22.803 ( -2.684 -3.697 0.115) 4.570 22.805 ( -3.244 -3.093 0.281) 4.491 23.344 ( -15.951 -15.434 -0.081) 22.196 ======================= Grid point 92 (33/75) ======================= q-point: ( 0.22 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.954 ( 16.884 10.262 5.755) 20.579 1.162 ( 19.057 2.490 10.181) 21.749 1.480 ( 15.810 -0.724 -9.549) 18.484 1.690 ( 4.047 1.444 -14.947) 15.553 1.949 ( 19.629 25.484 13.927) 35.053 2.308 ( 14.320 13.440 5.500) 20.395 2.487 ( -5.979 1.235 -0.082) 6.106 2.510 ( 4.494 7.465 1.160) 8.790 2.913 ( 1.911 -11.077 0.408) 11.248 3.053 ( 4.718 -6.133 -3.413) 8.457 3.164 ( -7.774 -2.960 3.319) 8.956 3.382 ( -6.235 -2.812 1.238) 6.951 3.612 ( -1.109 -3.991 -7.743) 8.782 3.737 ( 0.460 -8.119 -8.880) 12.041 4.067 ( 0.139 0.255 -0.043) 0.294 4.147 ( -1.168 -0.230 -2.250) 2.546 4.155 ( 2.015 -0.697 2.225) 3.082 4.289 ( -1.732 -7.053 -2.841) 7.798 4.396 ( -5.117 -6.885 9.481) 12.786 4.531 ( 1.599 3.250 4.467) 5.751 4.606 ( -6.748 -4.194 1.944) 8.180 4.624 ( -2.153 -2.791 -4.485) 5.704 4.727 ( -4.189 -0.342 -0.051) 4.203 4.826 ( -9.346 2.850 0.974) 9.819 4.963 ( -1.970 -0.222 1.528) 2.503 5.044 ( -0.663 -2.376 0.305) 2.485 5.123 ( -6.471 0.822 -2.146) 6.867 5.196 ( -6.540 0.272 -6.581) 9.281 5.306 ( -6.992 0.686 3.527) 7.861 5.396 ( -9.585 -0.328 -0.669) 9.614 5.432 ( -6.266 2.864 -0.691) 6.924 5.556 ( -2.435 -0.265 -0.600) 2.522 5.731 ( -3.274 7.373 1.480) 8.201 5.834 ( -5.241 8.731 2.651) 10.523 5.909 ( -3.882 0.329 1.746) 4.269 6.136 ( -2.318 -0.244 -6.005) 6.442 6.258 ( 1.950 0.506 -0.463) 2.067 6.351 ( -1.704 -0.879 -4.744) 5.116 6.400 ( -4.196 1.864 4.495) 6.426 6.422 ( -1.577 0.956 2.208) 2.876 6.526 ( 2.071 2.402 4.542) 5.540 6.674 ( -0.282 -0.945 5.627) 5.712 6.833 ( -1.720 2.702 -2.348) 3.971 7.025 ( 0.085 6.549 -5.195) 8.360 7.177 ( 13.299 -7.464 2.857) 15.516 7.443 ( 16.734 -7.238 -7.917) 19.877 7.913 ( 5.671 -4.179 0.703) 7.079 7.944 ( 9.082 -0.106 -0.829) 9.120 8.064 ( 0.134 3.310 2.496) 4.148 8.140 ( 1.899 6.219 5.415) 8.462 8.224 ( 1.236 -2.174 -3.073) 3.961 8.363 ( 1.240 1.846 0.115) 2.227 8.588 ( -1.537 5.217 1.165) 5.562 8.712 ( -1.367 3.572 -1.367) 4.062 9.039 ( 0.943 -1.732 -1.464) 2.456 9.096 ( 1.850 -0.868 -3.444) 4.005 9.240 ( -2.264 0.068 0.146) 2.270 9.357 ( -0.116 -4.785 -2.413) 5.360 9.589 ( -6.662 3.107 6.138) 9.576 9.740 ( -5.877 -1.572 1.065) 6.176 9.884 ( 16.261 11.308 0.275) 19.808 9.912 ( 16.044 12.364 -0.072) 20.256 10.371 ( 15.617 2.407 2.913) 16.068 10.518 ( 10.416 -4.280 -1.725) 11.393 10.643 ( -2.263 0.951 0.310) 2.474 10.687 ( -0.549 0.011 -0.831) 0.997 10.947 ( 9.331 6.326 2.137) 11.475 11.079 ( 3.899 1.020 -3.235) 5.168 11.203 ( 2.984 -1.125 2.010) 3.770 11.259 ( 3.672 0.116 -0.571) 3.718 13.128 ( -16.123 18.119 1.447) 24.297 13.178 ( -15.853 18.325 -0.527) 24.237 14.795 ( 33.165 4.782 25.714) 42.237 15.899 ( 15.071 0.659 3.576) 15.503 16.219 ( 0.069 7.347 -5.461) 9.155 17.225 ( 8.390 5.660 -77.170) 77.831 20.887 ( 13.944 1.535 5.200) 14.961 21.096 ( 4.347 4.164 0.093) 6.020 21.633 ( 1.879 0.015 14.521) 14.642 22.116 ( 6.181 -1.366 -6.458) 9.043 22.265 ( -10.821 -11.622 24.276) 29.009 22.717 ( -5.750 -3.001 0.441) 6.501 22.732 ( -4.640 -3.842 -0.182) 6.027 22.965 ( -21.876 -11.156 -3.896) 24.863 ======================= Grid point 93 (34/75) ======================= q-point: ( 0.33 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( 17.930 8.490 2.858) 20.043 1.539 ( 19.227 -3.991 8.998) 21.600 1.680 ( 5.742 0.579 -10.833) 12.274 1.935 ( 20.430 -8.564 -6.476) 23.079 2.173 ( 1.290 15.123 6.933) 16.687 2.256 ( -10.163 3.221 3.154) 11.118 2.576 ( 6.216 11.186 1.399) 12.873 2.702 ( 17.735 14.797 -0.837) 23.113 2.868 ( -13.501 -7.995 2.191) 15.843 2.968 ( -3.752 -8.597 -1.128) 9.448 3.216 ( -6.444 6.480 3.575) 9.813 3.288 ( 6.936 3.557 -0.405) 7.805 3.623 ( 5.820 -7.989 -6.266) 11.703 3.780 ( 3.268 -11.566 -7.035) 13.926 4.053 ( -2.027 -1.871 -0.917) 2.906 4.096 ( -3.451 -2.828 -4.254) 6.165 4.189 ( 0.619 -4.545 1.765) 4.915 4.245 ( -3.625 -2.198 8.518) 9.514 4.367 ( 3.599 -7.773 -0.223) 8.569 4.465 ( -2.751 -1.814 5.618) 6.513 4.519 ( -6.660 -1.112 -0.425) 6.765 4.601 ( -8.063 0.902 2.458) 8.478 4.649 ( 3.894 5.040 -1.194) 6.480 4.702 ( -1.631 0.817 2.378) 2.997 4.898 ( -2.996 -0.723 -6.692) 7.368 5.002 ( -7.173 -0.683 -6.464) 9.680 5.065 ( -0.699 -2.812 0.648) 2.969 5.132 ( 0.788 -1.611 0.722) 1.933 5.201 ( -4.786 2.772 0.041) 5.531 5.260 ( -2.308 -2.640 0.942) 3.631 5.330 ( -3.635 0.693 -0.031) 3.701 5.506 ( -2.685 4.076 -4.005) 6.313 5.624 ( -7.804 8.102 -0.539) 11.262 5.695 ( -7.660 3.396 0.696) 8.408 5.801 ( -9.658 2.777 4.704) 11.095 5.931 ( -14.191 2.618 -1.454) 14.504 6.234 ( -2.431 0.503 0.174) 2.489 6.360 ( 3.079 0.481 -1.045) 3.287 6.385 ( 1.261 0.431 -0.100) 1.336 6.444 ( 1.875 -1.149 0.070) 2.200 6.574 ( 2.309 3.988 5.026) 6.819 6.658 ( -1.454 1.631 7.920) 8.216 6.838 ( 1.878 3.743 -3.978) 5.775 6.991 ( -2.513 5.579 -4.958) 7.876 7.443 ( 12.977 -9.830 3.106) 16.573 7.727 ( 12.240 -7.252 -8.917) 16.790 7.934 ( -2.538 -6.559 2.251) 7.385 8.041 ( 0.238 1.790 -1.314) 2.233 8.213 ( 12.615 0.612 1.901) 12.772 8.236 ( 6.159 1.202 6.104) 8.755 8.306 ( 7.512 -1.265 -3.125) 8.234 8.432 ( 6.539 -0.438 0.384) 6.565 8.570 ( -0.259 2.794 -0.130) 2.809 8.683 ( -1.636 -2.124 -2.523) 3.681 9.028 ( -2.359 -1.139 -1.099) 2.841 9.077 ( -5.278 -0.211 -4.433) 6.896 9.188 ( -0.281 1.048 2.818) 3.019 9.276 ( -6.175 -4.226 0.359) 7.492 9.455 ( -6.857 2.373 4.149) 8.359 9.582 ( -9.173 -0.610 0.098) 9.194 10.204 ( 14.069 7.974 -0.071) 16.172 10.221 ( 13.631 5.755 -0.310) 14.799 10.548 ( -0.532 2.446 0.218) 2.512 10.588 ( -1.872 2.239 -0.416) 2.948 10.727 ( 13.165 2.752 1.178) 13.501 10.801 ( 11.078 -0.245 -0.614) 11.098 11.152 ( 2.095 0.507 0.502) 2.213 11.195 ( 7.484 3.824 -1.033) 8.468 11.273 ( 11.666 8.493 2.972) 14.733 11.385 ( 13.566 11.634 -1.554) 17.939 12.756 ( -22.509 20.691 1.292) 30.601 12.809 ( -22.407 22.505 -0.696) 31.765 15.359 ( 24.936 -0.312 23.887) 34.533 16.176 ( -4.747 4.552 1.388) 6.722 16.229 ( 18.485 -1.478 -2.677) 18.736 17.198 ( -8.996 -4.656 -47.209) 48.284 21.188 ( 5.609 1.217 4.835) 7.505 21.210 ( 18.660 -0.627 1.238) 18.712 21.575 ( -6.834 -3.767 19.331) 20.846 22.164 ( 2.935 -4.867 3.626) 6.742 22.268 ( 2.848 -0.694 -7.146) 7.724 22.538 ( -17.546 -7.795 -3.280) 19.477 22.591 ( -7.236 -2.983 0.936) 7.882 22.650 ( -5.994 -3.352 -1.320) 6.994 ======================= Grid point 94 (35/75) ======================= q-point: ( 0.44 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.621 ( 14.902 7.996 2.294) 17.066 1.775 ( 4.756 1.703 2.608) 5.685 1.856 ( 5.628 3.463 -1.356) 6.746 2.011 ( -10.310 2.933 -1.311) 10.799 2.148 ( 7.503 -1.900 3.109) 8.341 2.374 ( 14.246 -9.945 -3.649) 17.753 2.504 ( -14.057 -6.944 1.117) 15.718 2.713 ( -3.597 2.601 -1.285) 4.621 2.838 ( 0.197 2.436 2.163) 3.263 3.000 ( -5.842 11.715 6.439) 14.589 3.111 ( 11.523 11.967 -2.192) 16.757 3.321 ( -5.330 9.753 -4.636) 12.042 3.815 ( 9.541 -10.096 -2.583) 14.129 3.867 ( 5.806 -9.799 -3.005) 11.779 3.978 ( -4.783 -5.327 -2.081) 7.456 4.023 ( -5.013 -6.995 -2.228) 8.889 4.158 ( -1.537 -4.902 5.950) 7.861 4.186 ( -4.056 -2.755 6.513) 8.152 4.390 ( -0.306 -1.230 -3.140) 3.386 4.415 ( -1.980 -1.115 -2.608) 3.460 4.541 ( 3.120 -0.902 5.394) 6.296 4.580 ( 7.980 -2.354 5.211) 9.817 4.651 ( 0.291 -2.498 4.420) 5.086 4.738 ( 2.316 -0.747 -0.702) 2.533 4.871 ( -4.206 0.686 -4.305) 6.058 4.884 ( -1.789 3.374 -6.526) 7.561 5.012 ( -3.765 -4.115 -5.329) 7.714 5.046 ( -4.914 -3.158 -7.070) 9.171 5.224 ( 2.782 1.566 2.963) 4.356 5.263 ( -0.792 -1.262 3.667) 3.958 5.315 ( 2.935 0.129 3.414) 4.504 5.432 ( -9.360 6.921 3.398) 12.127 5.477 ( -0.256 6.008 -4.471) 7.493 5.548 ( -7.095 3.064 -1.019) 7.795 5.639 ( -2.556 7.868 -2.911) 8.770 5.705 ( -8.406 4.123 -2.917) 9.806 6.258 ( 3.304 0.915 4.152) 5.385 6.325 ( -3.234 0.667 4.561) 5.631 6.456 ( 2.409 -1.348 -2.700) 3.861 6.470 ( 0.599 -1.804 -0.164) 1.908 6.607 ( 1.259 4.108 4.874) 6.497 6.630 ( -1.269 3.576 6.663) 7.668 6.886 ( 2.784 4.215 -4.375) 6.683 6.940 ( -2.756 4.659 -4.583) 7.092 7.667 ( 10.279 -9.641 3.060) 14.421 7.836 ( -7.011 -8.356 2.872) 11.279 7.915 ( 7.173 -4.184 -6.997) 10.859 8.014 ( -3.141 -1.059 -3.629) 4.915 8.328 ( 3.233 -1.108 4.155) 5.380 8.347 ( 1.726 -1.024 2.046) 2.866 8.487 ( 7.416 1.906 -3.172) 8.288 8.559 ( -0.145 -0.089 -3.587) 3.591 8.654 ( 12.489 -3.654 1.025) 13.053 8.690 ( 6.313 -3.776 -0.439) 7.369 8.893 ( -11.544 -2.927 0.118) 11.910 8.909 ( -11.252 -2.290 -0.042) 11.483 9.223 ( 2.767 -0.731 1.678) 3.317 9.258 ( 5.641 2.001 0.327) 5.995 9.323 ( -6.574 0.920 2.324) 7.033 9.405 ( -8.870 0.674 -0.085) 8.896 10.399 ( 6.581 4.922 -0.294) 8.223 10.413 ( 6.586 3.952 -0.399) 7.692 10.505 ( -2.828 3.905 -1.021) 4.929 10.530 ( -3.815 4.375 -1.108) 5.909 10.963 ( 10.132 0.242 1.272) 10.214 11.006 ( 9.289 -0.330 0.502) 9.308 11.115 ( -4.883 -0.156 1.219) 5.035 11.158 ( -5.629 -0.627 0.186) 5.667 11.724 ( 27.975 19.695 1.339) 34.239 11.795 ( 26.477 20.996 -1.139) 33.811 12.271 ( -27.447 21.450 1.155) 34.854 12.326 ( -27.167 23.365 -0.872) 35.843 15.760 ( 17.033 -0.140 17.473) 24.402 16.026 ( -10.737 1.971 9.472) 14.453 16.595 ( 19.046 -3.737 -12.672) 23.180 16.942 ( -16.422 -5.423 -26.928) 32.003 21.298 ( 6.217 -0.793 9.019) 10.983 21.429 ( -7.406 -2.608 13.957) 16.014 21.603 ( 21.274 -3.307 -3.565) 21.823 22.013 ( -20.241 -5.569 -8.038) 22.479 22.304 ( 6.630 -2.262 2.291) 7.370 22.443 ( -4.506 -3.061 0.496) 5.470 22.458 ( 1.041 -2.866 -1.911) 3.599 22.547 ( -5.092 -3.166 -2.254) 6.406 ======================= Grid point 99 (36/75) ======================= q-point: ( 0.00 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.963 ( 0.000 12.814 13.536) 18.639 1.326 ( 0.000 24.061 8.797) 25.619 1.710 ( 0.000 11.386 -13.104) 17.359 1.804 ( 0.000 19.761 -9.358) 21.865 1.859 ( 0.000 29.715 7.408) 30.624 2.149 ( 0.000 11.603 -0.926) 11.640 2.387 ( 0.000 -20.695 3.970) 21.073 2.487 ( 0.000 14.969 8.195) 17.065 2.579 ( 0.000 -18.831 -3.029) 19.073 2.859 ( 0.000 -3.576 -2.469) 4.346 3.303 ( 0.000 -1.000 -0.276) 1.037 3.429 ( 0.000 -1.987 -1.822) 2.696 3.523 ( 0.000 -11.552 -9.899) 15.213 3.687 ( 0.000 1.961 -11.559) 11.724 3.947 ( 0.000 -5.725 12.303) 13.570 4.105 ( 0.000 -3.468 2.651) 4.365 4.174 ( 0.000 0.667 -1.718) 1.843 4.237 ( 0.000 -13.288 11.577) 17.624 4.387 ( 0.000 -6.901 4.292) 8.127 4.400 ( 0.000 1.659 4.980) 5.249 4.521 ( 0.000 -6.154 -2.009) 6.473 4.594 ( 0.000 -2.325 -12.269) 12.487 4.794 ( 0.000 0.467 -4.484) 4.508 5.107 ( 0.000 0.495 3.720) 3.753 5.121 ( 0.000 -8.326 -4.251) 9.348 5.123 ( 0.000 -3.731 3.419) 5.061 5.287 ( 0.000 3.004 -1.688) 3.446 5.298 ( 0.000 1.705 -2.487) 3.016 5.493 ( 0.000 0.549 0.778) 0.952 5.636 ( 0.000 4.104 -5.462) 6.832 5.666 ( 0.000 0.391 5.500) 5.514 5.906 ( 0.000 6.742 2.454) 7.174 5.918 ( 0.000 3.580 0.437) 3.607 5.931 ( 0.000 6.077 0.198) 6.080 6.050 ( 0.000 4.401 2.299) 4.965 6.167 ( 0.000 1.485 -4.970) 5.187 6.242 ( 0.000 -1.878 5.207) 5.535 6.288 ( 0.000 6.100 -1.159) 6.209 6.378 ( 0.000 -0.696 -4.696) 4.747 6.489 ( 0.000 0.209 -4.082) 4.088 6.584 ( 0.000 -2.979 9.113) 9.587 6.659 ( 0.000 -0.968 1.997) 2.219 6.702 ( 0.000 0.395 0.787) 0.881 6.896 ( 0.000 -1.387 -3.769) 4.016 6.998 ( 0.000 4.826 6.228) 7.879 7.319 ( 0.000 9.746 -5.840) 11.361 7.786 ( 0.000 4.302 -0.238) 4.308 7.829 ( 0.000 3.759 -0.998) 3.889 7.976 ( 0.000 -6.909 1.928) 7.173 8.107 ( 0.000 -7.084 -3.671) 7.979 8.447 ( 0.000 -9.561 7.783) 12.328 8.825 ( 0.000 -0.956 -1.441) 1.729 8.826 ( 0.000 -5.673 -3.160) 6.494 8.832 ( 0.000 9.638 1.350) 9.732 8.997 ( 0.000 14.732 -5.481) 15.718 9.012 ( 0.000 4.920 -4.837) 6.899 9.106 ( 0.000 10.234 1.907) 10.410 9.217 ( 0.000 9.153 -0.801) 9.188 9.614 ( 0.000 -2.617 2.325) 3.501 9.683 ( 0.000 2.527 -0.030) 2.527 9.841 ( 0.000 13.246 6.335) 14.683 10.055 ( 0.000 1.074 2.452) 2.677 10.058 ( 0.000 14.997 -2.261) 15.166 10.166 ( 0.000 -1.116 -1.427) 1.812 10.709 ( 0.000 3.311 -0.487) 3.347 10.736 ( 0.000 1.575 -0.671) 1.713 10.914 ( 0.000 8.172 3.446) 8.869 10.960 ( 0.000 -5.546 0.616) 5.580 11.014 ( 0.000 -6.250 -0.873) 6.311 11.066 ( 0.000 2.682 -2.233) 3.489 13.182 ( 0.000 -20.473 0.599) 20.482 13.207 ( 0.000 -19.821 -0.316) 19.824 14.761 ( 0.000 40.470 31.227) 51.117 15.653 ( 0.000 2.757 14.008) 14.277 16.491 ( 0.000 18.373 -17.498) 25.372 17.565 ( 0.000 22.489 -95.882) 98.484 20.706 ( 0.000 5.429 12.089) 13.252 21.254 ( 0.000 15.121 -8.664) 17.427 21.607 ( 0.000 -2.146 20.900) 21.010 21.991 ( 0.000 -2.739 8.274) 8.716 22.166 ( 0.000 -7.559 21.484) 22.775 22.719 ( 0.000 -6.510 0.564) 6.535 22.748 ( 0.000 -5.286 -0.524) 5.312 23.054 ( 0.000 -23.173 -5.995) 23.936 ======================= Grid point 100 (37/75) ======================= q-point: ( 0.11 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.036 ( 7.235 12.789 9.845) 17.687 1.276 ( -0.619 23.960 7.198) 25.026 1.634 ( -6.628 21.386 -6.186) 23.229 1.728 ( -3.172 0.952 -16.845) 17.167 2.093 ( 19.142 23.817 8.959) 31.842 2.290 ( 8.640 -0.335 3.009) 9.155 2.436 ( 5.894 -0.918 3.527) 6.930 2.550 ( 5.400 -1.964 5.590) 8.017 2.614 ( 5.112 1.246 -1.030) 5.362 2.856 ( -0.389 -6.192 -1.387) 6.358 3.237 ( -7.382 -4.043 0.242) 8.420 3.402 ( -0.754 0.218 -4.420) 4.490 3.540 ( 0.808 -7.380 -7.222) 10.358 3.673 ( -1.615 0.527 -10.314) 10.453 3.962 ( 1.559 -6.865 6.979) 9.912 4.057 ( -3.551 -4.111 2.688) 6.061 4.168 ( 0.100 1.051 -2.459) 2.676 4.240 ( -0.103 -11.923 10.030) 15.581 4.354 ( -4.295 -2.416 -1.429) 5.131 4.444 ( -2.492 -7.630 1.308) 8.133 4.513 ( 3.877 -2.602 0.012) 4.670 4.572 ( -0.412 -3.315 -4.135) 5.316 4.806 ( 1.096 2.520 -1.725) 3.244 4.977 ( -7.689 -3.048 4.471) 9.402 5.083 ( -3.374 -5.406 4.563) 7.838 5.140 ( -3.722 5.548 -6.816) 9.544 5.244 ( -7.064 3.855 -1.366) 8.163 5.297 ( 0.147 -2.147 -0.080) 2.154 5.415 ( -5.914 -1.239 1.685) 6.273 5.555 ( -7.195 1.952 -3.475) 8.225 5.591 ( -3.992 1.274 0.690) 4.247 5.738 ( -13.823 4.755 0.668) 14.633 5.920 ( 0.316 4.495 0.042) 4.506 5.989 ( 2.432 7.222 0.109) 7.621 6.063 ( -6.773 2.537 -0.582) 7.256 6.119 ( 4.578 2.548 0.003) 5.239 6.253 ( 1.310 0.291 -1.008) 1.678 6.330 ( -1.689 -1.810 -5.768) 6.277 6.419 ( 6.356 2.275 3.150) 7.450 6.498 ( -4.065 0.464 6.469) 7.655 6.576 ( -2.226 -6.244 0.028) 6.629 6.631 ( 3.992 5.565 0.851) 6.902 6.805 ( 8.532 -1.339 3.001) 9.143 6.950 ( 1.281 3.755 2.183) 4.528 7.037 ( 7.236 -1.502 -1.372) 7.516 7.291 ( -2.668 9.707 -5.633) 11.535 7.807 ( 1.787 1.866 0.610) 2.655 7.854 ( 2.999 3.076 -0.875) 4.384 7.985 ( 1.447 -5.457 1.195) 5.771 8.096 ( -0.482 -6.348 -3.637) 7.332 8.385 ( -4.824 -6.971 6.442) 10.648 8.570 ( -13.404 9.087 0.018) 16.194 8.777 ( -4.145 -3.674 -1.800) 5.824 8.814 ( -5.507 8.238 -3.259) 10.431 8.950 ( 1.910 3.044 2.110) 4.167 9.097 ( 2.875 2.129 -6.434) 7.362 9.254 ( 7.733 7.898 -0.120) 11.054 9.291 ( 3.332 5.666 0.310) 6.580 9.693 ( 2.725 -2.418 2.289) 4.303 9.706 ( 1.120 1.612 2.221) 2.964 9.919 ( 7.687 11.806 2.276) 14.271 10.030 ( 2.775 9.161 0.359) 9.579 10.175 ( 8.473 2.864 -0.242) 8.947 10.243 ( 9.683 1.614 -0.062) 9.817 10.707 ( -0.145 2.828 -0.689) 2.915 10.727 ( -0.343 2.667 -0.628) 2.761 10.973 ( 6.784 10.736 1.449) 12.782 10.994 ( 3.890 -2.793 0.028) 4.789 11.078 ( 5.368 -3.080 0.446) 6.204 11.144 ( 7.902 4.468 -1.591) 9.216 13.280 ( 7.755 -16.101 0.372) 17.875 13.294 ( 6.884 -15.606 -0.100) 17.057 14.816 ( 6.311 34.321 31.510) 47.017 15.719 ( 6.782 1.974 12.563) 14.412 16.483 ( -1.083 16.832 -15.702) 23.045 17.497 ( -6.869 15.037 -85.347) 86.933 20.764 ( 5.901 4.736 11.062) 13.402 21.238 ( -1.292 12.273 -3.567) 12.846 21.603 ( -0.820 -4.801 22.724) 23.240 22.001 ( 0.814 -3.817 9.575) 10.340 22.159 ( 0.236 -0.722 8.685) 8.718 22.691 ( -2.871 -6.771 0.405) 7.366 22.717 ( -3.208 -5.257 -0.348) 6.169 22.942 ( -10.892 -20.663 -6.686) 24.296 ======================= Grid point 101 (38/75) ======================= q-point: ( 0.22 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.231 ( 12.977 14.131 2.718) 19.377 1.368 ( 9.335 15.710 5.980) 19.228 1.587 ( 2.849 8.705 -7.681) 11.954 1.703 ( 1.672 2.475 -7.834) 8.384 2.361 ( 1.859 -7.278 2.484) 7.912 2.416 ( 5.595 4.460 3.863) 8.131 2.605 ( 11.311 7.473 5.067) 14.472 2.702 ( 11.436 5.908 4.911) 13.777 2.761 ( 5.408 9.616 0.422) 11.040 2.886 ( 4.661 -6.969 -2.929) 8.880 3.060 ( -6.279 -4.497 4.018) 8.706 3.414 ( 1.295 5.362 -2.666) 6.127 3.548 ( 0.179 -3.494 -5.431) 6.460 3.625 ( -2.815 -0.796 -9.014) 9.477 3.979 ( -1.226 -6.853 0.376) 6.972 4.024 ( 0.986 -6.529 2.848) 7.191 4.166 ( -4.112 -0.773 -4.136) 5.884 4.192 ( -3.943 -5.506 -1.479) 6.932 4.247 ( -0.879 -5.163 3.513) 6.307 4.434 ( 1.094 -5.662 5.109) 7.704 4.535 ( -4.287 -3.792 1.585) 5.938 4.576 ( 1.347 -3.768 -1.318) 4.214 4.796 ( -2.955 -0.892 0.813) 3.192 4.884 ( -2.916 5.237 0.220) 5.998 4.988 ( -5.426 -1.769 2.750) 6.335 5.019 ( -8.812 2.091 -5.742) 10.724 5.058 ( -8.352 -1.710 0.413) 8.535 5.250 ( -4.980 2.062 -1.935) 5.727 5.316 ( -4.042 -0.952 4.282) 5.964 5.382 ( -9.901 0.671 -1.060) 9.980 5.483 ( -9.274 2.347 1.284) 9.652 5.570 ( -0.323 2.588 -3.093) 4.046 5.841 ( -10.998 -1.492 1.621) 11.216 5.938 ( -1.090 7.442 -2.181) 7.831 6.053 ( -0.040 8.679 2.045) 8.917 6.140 ( -4.052 0.826 -3.806) 5.620 6.269 ( 2.479 0.342 -1.307) 2.823 6.325 ( -1.134 -1.958 -4.363) 4.915 6.391 ( -3.128 -1.378 2.250) 4.092 6.445 ( -4.013 -1.169 1.056) 4.312 6.594 ( 5.291 4.637 5.774) 9.101 6.727 ( 3.362 5.913 5.735) 8.897 6.925 ( 0.298 5.952 0.586) 5.988 7.018 ( 10.455 -5.191 3.664) 12.234 7.196 ( -0.039 5.467 -6.438) 8.446 7.284 ( 9.648 -4.144 -5.266) 11.747 7.828 ( -0.212 -4.033 2.570) 4.787 7.954 ( 6.580 0.951 -1.920) 6.920 8.056 ( 6.193 -1.563 0.602) 6.416 8.119 ( 3.674 -4.679 -3.380) 6.842 8.315 ( -1.780 -4.611 4.598) 6.751 8.393 ( -5.057 7.636 2.218) 9.424 8.677 ( -5.911 -5.507 -1.741) 8.264 8.718 ( -4.246 6.334 -3.197) 8.269 8.990 ( 1.432 -1.114 1.429) 2.310 9.113 ( -0.904 -0.478 -5.207) 5.306 9.282 ( -3.142 -0.162 1.288) 3.400 9.321 ( -2.049 5.999 -0.947) 6.410 9.638 ( -6.229 1.732 4.144) 7.679 9.672 ( -5.126 -3.659 3.617) 7.263 10.134 ( 12.818 9.681 -1.200) 16.108 10.160 ( 10.755 9.522 -1.705) 14.465 10.420 ( 14.863 0.595 1.547) 14.955 10.476 ( 12.415 1.168 1.527) 12.563 10.716 ( 1.083 3.085 -1.584) 3.633 10.731 ( 0.985 4.467 -1.479) 4.808 11.080 ( 4.701 -2.043 0.700) 5.174 11.142 ( 5.744 0.660 -1.164) 5.897 11.256 ( 17.160 18.372 3.018) 25.320 11.375 ( 16.835 15.798 -1.701) 23.150 13.365 ( -1.628 0.188 0.414) 1.690 13.372 ( -0.159 -1.651 0.085) 1.661 15.027 ( 15.669 17.166 29.794) 37.787 15.904 ( 12.098 -0.502 8.339) 14.703 16.436 ( -4.147 12.811 -10.553) 17.108 17.314 ( -11.649 1.301 -62.857) 63.941 20.930 ( 11.254 2.478 7.970) 14.011 21.219 ( -0.341 6.770 4.395) 8.078 21.561 ( -3.632 -6.967 21.215) 22.623 22.027 ( 2.257 -1.609 4.876) 5.609 22.196 ( 3.230 2.114 -3.229) 5.032 22.594 ( -9.294 -10.807 -2.185) 14.420 22.630 ( -5.620 -5.107 0.074) 7.594 22.690 ( -11.918 -11.685 -5.282) 17.506 ======================= Grid point 102 (39/75) ======================= q-point: ( 0.33 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.520 ( 16.424 11.030 1.438) 19.836 1.602 ( 14.399 9.234 3.752) 17.512 1.716 ( 9.163 3.398 -5.458) 11.194 1.837 ( 12.741 -0.232 -3.744) 13.282 2.305 ( -6.797 1.158 1.502) 7.057 2.372 ( -7.913 3.711 -0.580) 8.759 2.666 ( -11.136 -10.256 -0.064) 15.140 2.712 ( -8.852 -12.803 -1.795) 15.668 2.934 ( 11.164 16.157 7.811) 21.135 2.978 ( 15.798 8.797 5.255) 18.831 3.282 ( 18.215 1.572 -1.843) 18.375 3.410 ( -2.697 9.016 3.409) 10.010 3.553 ( 1.266 0.089 -7.113) 7.226 3.614 ( 1.960 -2.547 -6.782) 7.505 3.937 ( -2.763 -6.973 -0.728) 7.536 4.012 ( -6.565 -6.377 -1.973) 9.363 4.048 ( -1.740 -4.364 1.511) 4.935 4.157 ( -2.551 -5.781 7.059) 9.474 4.281 ( 3.430 -2.169 -4.683) 6.197 4.442 ( -1.573 -0.979 6.088) 6.363 4.463 ( -0.452 -2.428 1.434) 2.855 4.571 ( -2.046 -2.730 -0.700) 3.483 4.713 ( -6.490 -0.029 4.885) 8.123 4.766 ( -3.857 0.656 -3.805) 5.458 4.845 ( -6.043 -1.557 -2.480) 6.716 4.941 ( -4.161 -6.954 -1.368) 8.219 4.953 ( -2.898 -2.415 -6.193) 7.251 5.121 ( -9.274 -2.758 -7.244) 12.086 5.250 ( -0.237 4.438 4.594) 6.392 5.269 ( -2.327 0.210 3.063) 3.852 5.358 ( -4.773 2.186 2.194) 5.690 5.547 ( -5.205 -3.131 -1.239) 6.199 5.657 ( -3.400 4.719 5.395) 7.933 5.877 ( -5.577 8.901 -3.407) 11.043 5.982 ( -7.015 9.219 -1.554) 11.688 6.004 ( -8.431 6.538 -1.763) 10.814 6.250 ( -1.132 0.931 0.425) 1.526 6.357 ( 2.896 -2.401 -1.969) 4.246 6.376 ( -0.080 0.139 1.154) 1.165 6.424 ( 1.207 -0.836 -0.316) 1.502 6.670 ( 2.700 5.147 6.184) 8.487 6.755 ( -0.101 7.042 7.846) 10.543 6.945 ( 2.189 6.296 -3.361) 7.465 7.124 ( -3.248 5.044 -4.070) 7.250 7.245 ( 10.715 -6.697 2.301) 12.844 7.526 ( 12.321 -10.413 -6.648) 17.448 7.783 ( -4.596 -7.737 3.230) 9.561 8.019 ( -0.930 -3.077 -5.765) 6.600 8.215 ( 7.997 -0.724 2.603) 8.441 8.269 ( 11.785 -1.625 -0.956) 11.935 8.318 ( 3.050 0.906 2.755) 4.209 8.386 ( 4.171 -1.064 2.245) 4.855 8.567 ( -4.783 -6.481 -0.956) 8.111 8.648 ( -3.167 4.033 -3.273) 6.084 8.974 ( -4.656 -4.043 0.146) 6.168 9.054 ( -6.263 -2.238 -3.929) 7.725 9.203 ( -3.730 -1.632 1.901) 4.493 9.247 ( -1.960 3.646 0.251) 4.147 9.497 ( -8.043 0.795 3.265) 8.717 9.536 ( -8.117 -3.354 2.662) 9.178 10.353 ( 10.158 6.670 -0.481) 12.162 10.392 ( 10.938 8.717 -2.214) 14.161 10.629 ( 2.543 4.852 0.720) 5.526 10.665 ( 5.535 5.701 1.038) 8.014 10.764 ( 7.228 0.452 -1.314) 7.360 10.818 ( 9.100 0.686 -1.036) 9.185 11.139 ( 0.968 -1.804 1.339) 2.446 11.193 ( 0.001 -1.741 -0.007) 1.741 11.710 ( 28.201 29.275 2.036) 40.700 11.804 ( 26.951 27.388 -1.406) 38.450 13.203 ( -14.846 17.280 1.341) 22.821 13.244 ( -13.159 14.895 -0.303) 19.877 15.384 ( 20.110 3.709 23.694) 31.298 16.170 ( 15.067 -4.252 1.328) 15.712 16.311 ( -9.095 7.860 -2.856) 12.355 17.063 ( -14.221 -7.806 -40.609) 43.730 21.188 ( 14.940 -1.078 3.546) 15.393 21.233 ( 2.133 2.408 7.714) 8.358 21.472 ( -5.224 -4.770 14.301) 15.955 22.071 ( -0.236 -4.463 -1.251) 4.640 22.241 ( -2.087 -1.956 -5.747) 6.419 22.347 ( -7.271 -8.006 -3.051) 11.237 22.508 ( -6.836 -4.662 0.569) 8.294 22.552 ( -5.262 -5.639 -1.362) 7.832 ======================= Grid point 103 (40/75) ======================= q-point: ( 0.44 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.835 ( 14.433 6.675 2.844) 16.154 1.875 ( 12.161 10.610 1.511) 16.209 1.945 ( 15.440 5.772 -1.521) 16.553 2.097 ( -1.827 3.088 -2.123) 4.169 2.161 ( -0.105 -2.983 -0.616) 3.048 2.186 ( -3.892 0.509 -0.654) 3.980 2.347 ( -16.200 -5.655 0.420) 17.164 2.504 ( -14.578 -13.207 -4.804) 20.249 3.142 ( 9.509 14.733 7.313) 18.999 3.262 ( 5.254 10.033 5.074) 12.410 3.342 ( 3.751 8.064 2.859) 9.342 3.506 ( -1.480 6.288 -3.377) 7.289 3.631 ( 8.210 -5.661 -3.782) 10.665 3.678 ( 4.436 -5.789 -4.237) 8.435 3.842 ( -7.744 -6.545 -3.836) 10.841 3.870 ( -5.347 -6.129 -3.835) 8.992 4.036 ( 0.301 -5.374 6.281) 8.272 4.080 ( -4.380 -5.915 7.596) 10.577 4.354 ( 3.318 -2.249 -6.077) 7.280 4.400 ( -1.802 -0.980 -3.509) 4.065 4.535 ( 5.919 0.020 6.310) 8.651 4.553 ( 3.568 -0.141 3.082) 4.717 4.625 ( -4.052 -0.650 6.148) 7.392 4.684 ( -5.097 -2.514 1.618) 5.909 4.823 ( 1.661 -4.701 -6.555) 8.236 4.873 ( -1.661 -4.018 -4.708) 6.409 4.893 ( -3.214 -7.301 -4.705) 9.262 4.926 ( -8.877 -5.375 -7.790) 12.976 5.246 ( 0.483 -0.457 2.570) 2.655 5.283 ( -2.537 0.254 3.867) 4.631 5.297 ( 3.603 0.367 3.098) 4.765 5.411 ( -6.897 -4.476 3.525) 8.946 5.694 ( 4.155 12.834 -0.660) 13.506 5.771 ( -3.515 10.097 -2.707) 11.029 5.840 ( -4.705 11.712 -2.903) 12.951 5.873 ( -5.783 12.566 -3.190) 14.196 6.270 ( 2.404 0.047 3.178) 3.985 6.323 ( -2.813 -1.275 3.725) 4.839 6.430 ( 2.066 -0.760 -1.803) 2.845 6.445 ( 0.411 -0.707 -0.404) 0.912 6.710 ( 1.727 5.539 5.823) 8.221 6.739 ( -1.282 6.369 6.288) 9.042 6.998 ( 3.034 6.105 -4.550) 8.196 7.058 ( -3.262 6.122 -4.847) 8.463 7.451 ( 10.313 -10.159 4.041) 15.030 7.629 ( -7.132 -10.858 4.381) 13.709 7.767 ( 8.881 -8.831 -7.797) 14.753 7.933 ( -7.259 -6.679 -7.384) 12.322 8.310 ( 3.954 -0.428 5.004) 6.392 8.373 ( -1.275 2.817 3.763) 4.870 8.496 ( 6.588 -0.911 -2.613) 7.146 8.554 ( 12.412 -5.447 0.775) 13.576 8.558 ( 3.463 -0.835 -3.060) 4.696 8.604 ( 3.670 -2.237 -1.237) 4.473 8.801 ( -11.919 -5.523 0.155) 13.137 8.850 ( -13.579 -3.054 -1.794) 14.034 9.214 ( 4.294 -0.234 2.461) 4.955 9.273 ( 3.648 -0.420 0.499) 3.706 9.340 ( -7.524 0.126 2.402) 7.899 9.386 ( -7.027 -2.410 1.301) 7.542 10.515 ( 6.544 6.779 -0.466) 9.433 10.559 ( 6.140 8.006 -1.693) 10.231 10.614 ( -2.510 6.560 -0.779) 7.067 10.660 ( -3.119 7.233 -1.735) 8.066 10.961 ( 9.729 -0.387 0.932) 9.781 11.006 ( 8.720 -0.141 0.777) 8.755 11.107 ( -4.331 -0.806 0.958) 4.508 11.145 ( -4.867 -0.912 0.576) 4.985 12.282 ( 29.837 31.004 1.822) 43.068 12.359 ( 29.204 30.224 -0.983) 42.040 12.817 ( -24.561 27.122 1.699) 36.630 12.882 ( -23.767 25.938 -0.734) 35.188 15.763 ( 18.586 0.764 15.282) 24.074 16.083 ( -14.407 3.363 6.116) 16.008 16.471 ( 15.920 -8.106 -8.801) 19.915 16.775 ( -15.483 -10.176 -22.602) 29.226 21.285 ( 3.721 -0.221 8.786) 9.544 21.370 ( -4.930 -2.246 9.830) 11.224 21.510 ( 17.556 -5.174 -2.102) 18.423 21.855 ( -17.543 -8.899 -6.400) 20.686 22.254 ( 5.178 -2.062 1.318) 5.727 22.367 ( -1.590 -3.741 -0.678) 4.121 22.382 ( -1.250 -3.915 -1.238) 4.292 22.458 ( -4.599 -5.000 -2.136) 7.121 ======================= Grid point 108 (41/75) ======================= q-point: ( 0.00 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.226 ( 0.000 12.365 8.441) 14.971 1.735 ( 0.000 11.229 5.163) 12.359 1.761 ( 0.000 -0.678 -10.482) 10.503 1.841 ( 0.000 -15.286 2.353) 15.466 2.253 ( 0.000 -4.379 -3.595) 5.666 2.352 ( 0.000 14.115 5.195) 15.040 2.366 ( 0.000 13.676 -6.313) 15.063 2.554 ( 0.000 19.810 1.254) 19.850 2.660 ( 0.000 0.573 5.332) 5.363 2.922 ( 0.000 10.364 -5.544) 11.753 3.201 ( 0.000 -12.525 -0.254) 12.528 3.295 ( 0.000 -6.682 -3.511) 7.548 3.335 ( 0.000 -1.461 4.595) 4.821 3.789 ( 0.000 -9.461 10.916) 14.445 3.807 ( 0.000 5.275 -13.992) 14.954 3.965 ( 0.000 -11.129 8.192) 13.819 4.098 ( 0.000 0.675 1.139) 1.324 4.117 ( 0.000 1.290 1.840) 2.247 4.317 ( 0.000 -7.099 -2.631) 7.571 4.433 ( 0.000 3.773 2.197) 4.366 4.479 ( 0.000 -8.542 -12.825) 15.409 4.483 ( 0.000 6.867 1.293) 6.988 4.766 ( 0.000 -6.199 1.364) 6.348 4.953 ( 0.000 -6.677 -1.386) 6.819 5.007 ( 0.000 -6.009 6.014) 8.502 5.060 ( 0.000 -2.540 2.479) 3.549 5.365 ( 0.000 3.614 -8.700) 9.420 5.371 ( 0.000 2.755 -10.371) 10.731 5.558 ( 0.000 4.087 3.510) 5.387 5.650 ( 0.000 -1.594 6.033) 6.241 5.735 ( 0.000 6.342 -3.270) 7.135 5.978 ( 0.000 -1.543 -6.820) 6.992 5.990 ( 0.000 3.439 2.102) 4.030 6.069 ( 0.000 7.859 1.970) 8.102 6.092 ( 0.000 0.170 4.300) 4.303 6.181 ( 0.000 -0.075 2.833) 2.834 6.213 ( 0.000 -0.711 5.431) 5.477 6.349 ( 0.000 -1.241 -3.160) 3.394 6.392 ( 0.000 -0.628 -0.557) 0.840 6.442 ( 0.000 -3.183 -3.322) 4.600 6.575 ( 0.000 4.105 7.316) 8.389 6.694 ( 0.000 1.926 0.586) 2.013 6.729 ( 0.000 2.450 0.460) 2.493 6.863 ( 0.000 -1.983 -3.631) 4.138 7.182 ( 0.000 12.298 6.455) 13.889 7.530 ( 0.000 10.249 -6.822) 12.312 7.778 ( 0.000 -12.008 2.681) 12.303 7.890 ( 0.000 5.449 1.292) 5.600 7.939 ( 0.000 -8.686 -3.879) 9.513 7.950 ( 0.000 8.296 -1.064) 8.364 8.223 ( 0.000 -10.655 6.184) 12.320 8.523 ( 0.000 -16.312 -5.366) 17.171 8.910 ( 0.000 3.171 2.187) 3.852 8.949 ( 0.000 2.092 1.621) 2.647 9.101 ( 0.000 3.202 -5.734) 6.568 9.128 ( 0.000 2.432 -6.680) 7.109 9.424 ( 0.000 14.397 3.482) 14.812 9.501 ( 0.000 16.645 0.594) 16.656 9.631 ( 0.000 3.268 5.128) 6.080 9.791 ( 0.000 6.473 -1.522) 6.649 9.966 ( 0.000 -0.351 5.227) 5.239 10.037 ( 0.000 -2.822 0.998) 2.993 10.086 ( 0.000 -6.188 -0.110) 6.189 10.185 ( 0.000 -2.700 -3.073) 4.091 10.748 ( 0.000 0.655 -1.037) 1.226 10.772 ( 0.000 0.522 -1.030) 1.155 10.846 ( 0.000 -4.765 -0.544) 4.796 10.877 ( 0.000 -5.943 -0.816) 5.998 11.333 ( 0.000 29.335 1.282) 29.363 11.384 ( 0.000 27.333 -0.594) 27.340 12.663 ( 0.000 -28.288 0.860) 28.301 12.701 ( 0.000 -27.934 -0.484) 27.938 15.392 ( 0.000 19.805 31.382) 37.109 15.694 ( 0.000 0.611 19.718) 19.727 16.917 ( 0.000 21.188 -27.092) 34.394 17.656 ( 0.000 -8.371 -62.147) 62.709 20.850 ( 0.000 8.181 18.695) 20.406 21.339 ( 0.000 -15.569 36.624) 39.796 21.610 ( 0.000 18.088 -10.935) 21.136 22.049 ( 0.000 5.936 1.795) 6.202 22.274 ( 0.000 8.390 -2.194) 8.672 22.564 ( 0.000 -7.809 0.863) 7.856 22.596 ( 0.000 -18.629 -9.232) 20.791 22.618 ( 0.000 -6.948 -1.057) 7.028 ======================= Grid point 109 (42/75) ======================= q-point: ( 0.11 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.305 ( 7.987 12.764 5.540) 16.044 1.686 ( -2.302 7.259 -0.108) 7.616 1.740 ( -1.783 6.616 -3.089) 7.516 1.919 ( 7.069 -13.356 1.265) 15.164 2.108 ( -11.022 11.548 -4.126) 16.489 2.218 ( -4.459 -0.922 -2.817) 5.354 2.512 ( 7.634 -0.752 4.935) 9.121 2.697 ( 4.486 0.758 1.999) 4.970 2.775 ( 11.967 14.499 3.427) 19.109 2.923 ( 2.187 9.399 -4.396) 10.604 3.185 ( -4.264 4.255 5.054) 7.863 3.301 ( 8.228 -7.522 -2.306) 11.384 3.426 ( 4.351 -3.855 -1.599) 6.029 3.776 ( -2.223 1.115 -4.323) 4.987 3.810 ( 0.997 -2.602 -3.564) 4.524 3.949 ( -1.858 -8.674 7.429) 11.571 4.062 ( -1.888 -2.686 2.003) 3.845 4.118 ( 0.471 -0.861 1.200) 1.550 4.281 ( -8.121 -5.830 -4.240) 10.859 4.375 ( 0.160 -6.462 -7.537) 9.929 4.464 ( -0.844 6.662 2.453) 7.149 4.522 ( 1.872 -0.557 -2.043) 2.827 4.784 ( 0.420 -7.413 3.918) 8.395 4.894 ( -3.647 -6.228 1.810) 7.441 4.999 ( 0.247 0.721 3.560) 3.641 5.145 ( 2.951 -4.004 -0.270) 4.981 5.300 ( -6.788 2.995 -2.847) 7.947 5.331 ( -5.170 2.063 -5.146) 7.581 5.423 ( -10.818 1.815 6.028) 12.517 5.553 ( -6.971 -2.244 -2.935) 7.889 5.688 ( -2.414 7.678 -3.646) 8.836 5.837 ( -12.867 3.588 -5.143) 14.314 5.995 ( -1.491 4.050 1.826) 4.686 6.072 ( -8.013 1.973 -1.887) 8.465 6.131 ( 3.776 -0.948 0.412) 3.915 6.158 ( 4.791 3.674 4.460) 7.506 6.229 ( 1.368 -1.743 3.880) 4.468 6.287 ( -4.475 -3.121 -2.513) 6.007 6.392 ( -0.389 -2.105 1.290) 2.499 6.445 ( -2.012 -5.029 -1.706) 5.679 6.609 ( 4.575 6.772 4.952) 9.556 6.748 ( 5.829 3.729 0.434) 6.933 6.791 ( 4.996 0.932 2.471) 5.651 6.946 ( 7.327 -2.660 -3.130) 8.400 7.174 ( -1.038 12.347 5.787) 13.676 7.513 ( -1.982 11.230 -6.750) 13.251 7.754 ( -2.203 -9.841 3.152) 10.566 7.923 ( 3.220 1.304 0.137) 3.476 7.943 ( 0.269 -3.394 -3.654) 4.994 7.955 ( 1.876 3.107 -0.812) 3.719 8.196 ( -2.112 -9.316 5.488) 11.017 8.449 ( -6.455 -14.468 -4.402) 16.443 8.835 ( -6.351 5.863 1.655) 8.801 8.934 ( -2.250 2.866 -0.868) 3.745 9.017 ( -5.031 2.808 -2.233) 6.179 9.121 ( -1.568 -0.222 -6.156) 6.356 9.402 ( -2.374 8.830 4.686) 10.275 9.547 ( 0.860 12.427 -1.073) 12.503 9.665 ( -0.480 -0.321 5.351) 5.382 9.768 ( -3.299 2.671 0.493) 4.274 10.057 ( 10.941 3.247 1.118) 11.468 10.118 ( 6.381 0.514 0.112) 6.402 10.160 ( 9.439 -2.122 0.076) 9.675 10.256 ( 8.561 -2.684 -0.532) 8.987 10.757 ( 1.016 1.729 -1.342) 2.413 10.775 ( 0.795 1.408 -1.266) 2.053 10.895 ( 4.461 -4.862 -0.050) 6.598 10.943 ( 5.871 -6.332 -1.116) 8.707 11.473 ( 14.277 30.994 1.310) 34.149 11.525 ( 14.423 29.066 -0.647) 32.454 12.814 ( 14.273 -27.112 0.608) 30.645 12.837 ( 13.167 -26.619 -0.209) 29.698 15.393 ( 0.325 19.626 30.301) 36.103 15.739 ( 4.536 -0.625 18.394) 18.956 16.873 ( -4.602 19.442 -24.849) 31.885 17.544 ( -11.176 -7.605 -57.311) 58.884 20.886 ( 3.785 6.973 17.101) 18.851 21.303 ( -3.195 -11.791 32.976) 35.166 21.594 ( -1.650 14.525 -8.192) 16.757 22.052 ( 0.044 4.091 0.344) 4.106 22.273 ( -0.096 7.336 -2.567) 7.773 22.494 ( -6.852 -13.006 -4.681) 15.428 22.572 ( -2.501 -10.924 -3.485) 11.736 22.589 ( -2.931 -6.777 -0.939) 7.443 ======================= Grid point 110 (43/75) ======================= q-point: ( 0.22 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.521 ( 13.852 13.494 0.491) 19.344 1.686 ( 2.719 4.180 -4.373) 6.633 1.738 ( 2.435 17.065 4.260) 17.757 1.938 ( -5.267 14.994 -2.866) 16.149 2.103 ( 10.958 -12.780 0.837) 16.855 2.208 ( 3.555 -12.828 -1.867) 13.442 2.521 ( -4.564 -14.325 1.501) 15.109 2.666 ( -10.303 -12.705 -3.832) 16.800 2.973 ( 8.738 13.635 7.791) 17.971 3.072 ( 11.539 15.990 4.662) 20.263 3.235 ( 8.399 15.217 3.608) 17.752 3.452 ( 6.564 -3.664 -2.669) 7.977 3.497 ( 3.277 -1.678 -1.939) 4.161 3.705 ( -4.260 5.883 -9.447) 11.916 3.842 ( 1.571 -3.262 -1.774) 4.032 3.912 ( -1.269 -6.184 5.404) 8.310 4.053 ( 0.038 -6.306 1.833) 6.567 4.105 ( -7.122 -2.576 -3.084) 8.177 4.144 ( 1.872 -4.302 -1.331) 4.877 4.389 ( 0.257 -7.939 -6.954) 10.557 4.453 ( -0.134 5.598 3.594) 6.653 4.546 ( 0.491 0.907 0.228) 1.056 4.736 ( -4.798 -4.161 3.954) 7.481 4.826 ( -3.092 -7.822 2.145) 8.680 4.947 ( -8.222 -1.739 -1.976) 8.634 5.035 ( -13.066 -1.660 3.146) 13.542 5.135 ( -8.664 5.770 -6.978) 12.532 5.263 ( -2.327 0.060 -3.320) 4.055 5.282 ( -3.945 -0.849 8.519) 9.427 5.393 ( -7.019 -1.327 0.174) 7.146 5.553 ( -13.738 4.516 0.583) 14.473 5.660 ( -5.194 2.907 -5.430) 8.056 5.858 ( -7.845 5.145 5.313) 10.782 6.022 ( 1.786 2.063 -3.996) 4.839 6.143 ( -2.173 -1.128 -0.320) 2.469 6.209 ( -0.786 2.077 -1.504) 2.682 6.245 ( 1.642 -2.393 1.585) 3.307 6.291 ( 3.332 1.090 -1.893) 3.984 6.364 ( -2.699 -1.059 -1.439) 3.237 6.399 ( -0.918 -2.031 -0.746) 2.350 6.711 ( 4.886 5.678 6.315) 9.797 6.868 ( 4.894 6.588 1.941) 8.434 6.899 ( 6.558 -4.099 4.288) 8.843 7.111 ( 8.238 -5.510 -3.667) 10.568 7.142 ( -0.836 11.942 3.640) 12.512 7.450 ( -4.275 12.245 -6.411) 14.467 7.696 ( -4.032 -9.563 3.930) 11.098 7.947 ( 0.063 -5.078 -5.856) 7.751 8.024 ( 7.070 -0.380 0.384) 7.091 8.048 ( 7.812 0.660 -0.477) 7.855 8.177 ( 0.899 -6.494 3.928) 7.643 8.325 ( -5.032 -11.224 -2.341) 12.521 8.707 ( -6.546 7.226 1.710) 9.899 8.849 ( -5.509 5.841 -3.986) 8.964 8.954 ( -2.729 -3.010 0.721) 4.127 9.070 ( -3.656 -3.544 -4.954) 7.104 9.321 ( -5.648 4.635 4.629) 8.649 9.476 ( -7.181 6.732 -1.544) 9.964 9.574 ( -7.272 -4.825 5.157) 10.137 9.665 ( -7.644 -0.630 1.338) 7.786 10.286 ( 11.274 5.800 -0.436) 12.686 10.320 ( 13.832 6.202 -1.102) 15.199 10.419 ( 15.508 -0.526 1.283) 15.570 10.499 ( 14.960 -0.332 0.742) 14.982 10.780 ( 1.195 3.360 -1.545) 3.886 10.806 ( 1.952 3.472 -1.882) 4.405 10.994 ( 5.125 -5.251 0.792) 7.380 11.060 ( 5.396 -5.877 -0.947) 8.034 11.862 ( 25.268 33.931 1.281) 42.325 11.916 ( 25.248 31.819 -0.778) 40.626 13.129 ( 15.966 -20.211 0.339) 25.759 13.138 ( 15.678 -19.889 0.030) 25.325 15.421 ( 3.211 17.582 26.934) 32.324 15.861 ( 7.950 -4.017 14.300) 16.847 16.735 ( -9.852 14.891 -18.630) 25.805 17.253 ( -18.129 -7.048 -45.149) 49.160 20.994 ( 7.440 3.802 12.750) 15.244 21.246 ( -2.047 -6.312 25.263) 26.120 21.546 ( -3.292 9.218 -4.560) 10.798 22.033 ( -2.795 -2.756 -2.744) 4.789 22.269 ( -0.556 4.206 -3.418) 5.448 22.334 ( -8.126 -7.659 -4.552) 12.059 22.506 ( -4.143 -7.695 -1.361) 8.845 22.511 ( -4.975 -5.988 -0.595) 7.808 ======================= Grid point 111 (44/75) ======================= q-point: ( 0.33 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.760 ( 7.008 12.194 0.378) 14.070 1.821 ( 11.537 8.844 -2.426) 14.738 1.865 ( 12.566 11.496 0.855) 17.053 1.919 ( 4.280 7.415 -0.099) 8.562 2.265 ( 0.499 -5.256 -0.268) 5.286 2.320 ( 4.433 -8.885 -1.970) 10.123 2.398 ( -6.493 -14.349 -0.259) 15.752 2.446 ( -7.020 -11.620 -1.876) 13.705 3.099 ( 6.042 7.654 5.351) 11.123 3.217 ( 3.043 10.924 8.557) 14.206 3.441 ( 10.880 7.669 -3.798) 13.842 3.515 ( -1.656 -1.944 -0.918) 2.713 3.580 ( 6.270 1.311 1.325) 6.542 3.638 ( -2.596 3.713 -7.569) 8.821 3.861 ( 0.681 1.866 -1.456) 2.463 3.874 ( -4.276 -5.751 2.507) 7.593 3.990 ( -3.398 -4.053 3.910) 6.578 4.065 ( -0.974 0.805 1.326) 1.831 4.197 ( 3.449 -5.694 -4.625) 8.106 4.379 ( -1.015 -5.403 -3.744) 6.652 4.470 ( 2.201 2.581 2.941) 4.489 4.548 ( 0.562 1.896 0.049) 1.978 4.676 ( -3.468 -2.673 -0.797) 4.451 4.715 ( -7.470 -3.355 2.165) 8.470 4.774 ( -2.533 -6.963 0.399) 7.420 4.855 ( -8.760 -2.409 -1.068) 9.148 4.921 ( -10.265 1.734 -4.461) 11.326 5.068 ( -12.506 -2.342 -8.218) 15.146 5.256 ( -3.845 -0.458 3.010) 4.905 5.336 ( -3.843 2.665 3.723) 5.978 5.382 ( -2.664 -2.787 2.819) 4.776 5.437 ( -11.862 -2.217 3.845) 12.665 5.869 ( 4.706 11.828 2.950) 13.068 5.991 ( -3.477 4.670 -1.935) 6.136 6.104 ( -1.741 2.425 0.022) 2.985 6.199 ( -1.113 6.854 -2.895) 7.523 6.274 ( 0.730 -1.777 -0.133) 1.926 6.286 ( -1.758 0.273 -1.162) 2.125 6.374 ( 2.156 -0.687 -2.610) 3.454 6.401 ( 1.126 -1.573 -1.467) 2.428 6.783 ( 2.884 5.351 7.025) 9.290 6.924 ( 0.433 8.372 5.082) 9.804 7.026 ( 6.427 -6.912 4.615) 10.506 7.104 ( -0.105 7.708 -1.603) 7.874 7.302 ( 7.612 -4.706 -3.799) 9.722 7.372 ( -2.001 7.353 -5.295) 9.280 7.595 ( -6.001 -10.252 3.344) 12.341 7.897 ( -6.014 -9.633 -7.709) 13.725 8.184 ( 8.019 -1.657 2.360) 8.521 8.230 ( 6.984 -3.395 2.054) 8.032 8.251 ( 11.866 -1.321 -0.754) 11.963 8.329 ( 5.689 -4.465 -1.325) 7.352 8.584 ( -6.411 6.267 2.347) 9.268 8.743 ( -5.574 4.950 -3.809) 8.371 8.865 ( -7.205 -6.055 0.396) 9.420 8.972 ( -7.153 -5.133 -4.138) 9.728 9.224 ( -3.319 3.178 3.872) 6.009 9.328 ( -6.537 4.026 -0.094) 7.678 9.432 ( -7.056 -5.277 4.015) 9.682 9.490 ( -9.699 -2.472 1.442) 10.112 10.502 ( 10.384 7.151 -0.444) 12.616 10.557 ( 10.426 6.922 -1.747) 12.636 10.707 ( 13.285 -0.188 1.042) 13.327 10.779 ( 13.251 -0.158 0.997) 13.289 10.794 ( -0.028 4.334 -1.746) 4.673 10.835 ( 1.085 6.136 -1.612) 6.436 11.071 ( 2.442 -4.591 1.368) 5.377 11.129 ( 1.429 -4.470 -0.108) 4.694 12.399 ( 29.047 33.481 1.221) 44.342 12.451 ( 28.883 31.548 -0.720) 42.778 13.349 ( 5.420 -5.521 0.325) 7.744 13.351 ( 4.643 -4.363 0.271) 6.377 15.546 ( 10.384 11.369 20.483) 25.625 16.038 ( 10.247 -8.494 7.261) 15.162 16.494 ( -15.003 9.270 -9.697) 20.126 16.884 ( -19.355 -8.914 -30.214) 36.973 21.169 ( 10.526 -0.385 6.971) 12.631 21.237 ( 1.277 -2.612 16.449) 16.704 21.468 ( -4.707 5.593 -1.641) 7.492 21.903 ( -10.818 -11.364 -6.385) 16.939 22.217 ( -1.616 1.580 -1.027) 2.482 22.283 ( 0.419 0.448 -2.546) 2.619 22.407 ( -5.588 -4.623 -0.180) 7.254 22.423 ( -4.238 -6.349 -1.150) 7.720 ======================= Grid point 112 (45/75) ======================= q-point: ( 0.44 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.890 ( 7.781 2.396 1.936) 8.369 2.001 ( 8.857 -4.237 -2.085) 10.038 2.061 ( -6.134 -4.942 1.932) 8.111 2.135 ( 14.784 10.857 0.100) 18.343 2.182 ( 7.252 10.855 -1.812) 13.180 2.197 ( -8.496 -8.636 -2.443) 12.359 2.368 ( -4.773 4.731 -1.395) 6.864 2.378 ( -7.191 5.341 -1.513) 9.084 3.259 ( 9.717 -1.734 5.384) 11.244 3.300 ( 8.429 -1.939 4.207) 9.618 3.419 ( -6.928 -3.311 3.348) 8.377 3.518 ( -8.732 -5.894 -0.667) 10.556 3.648 ( 6.644 4.985 -4.586) 9.488 3.676 ( 3.861 3.412 -0.805) 5.215 3.758 ( -4.458 -0.801 -1.549) 4.787 3.829 ( -6.157 0.883 -2.408) 6.670 3.970 ( 2.201 0.940 4.624) 5.207 4.027 ( -2.811 3.409 3.278) 5.502 4.274 ( 4.236 -5.853 -7.621) 10.502 4.346 ( -2.913 -4.859 -6.806) 8.855 4.542 ( 5.094 0.658 2.092) 5.546 4.577 ( 1.766 2.127 1.932) 3.373 4.592 ( -0.489 -1.506 2.775) 3.196 4.668 ( -7.092 -0.414 1.451) 7.251 4.727 ( 1.815 -4.354 -1.979) 5.116 4.759 ( -0.915 -2.373 -0.237) 2.554 4.791 ( -3.197 -3.454 -1.634) 4.982 4.842 ( -9.246 -2.506 -3.628) 10.243 5.227 ( 1.016 -1.356 1.092) 2.015 5.246 ( -2.949 -1.606 2.325) 4.085 5.270 ( -3.279 -3.487 2.650) 5.471 5.334 ( -5.303 -2.790 0.499) 6.013 5.945 ( 2.716 10.604 1.319) 11.025 5.980 ( 1.049 9.597 1.330) 9.746 6.077 ( 0.533 9.297 -0.911) 9.357 6.146 ( -4.215 10.823 -1.993) 11.784 6.261 ( -0.026 -0.471 -0.327) 0.574 6.274 ( -0.968 -2.661 1.125) 3.047 6.411 ( 1.574 -1.712 -2.577) 3.472 6.423 ( 0.466 -1.896 -1.888) 2.716 6.835 ( 2.750 6.291 6.632) 9.546 6.891 ( -2.899 8.083 6.362) 10.687 7.124 ( 2.733 1.539 -1.687) 3.562 7.136 ( 2.084 0.251 -0.902) 2.284 7.318 ( 1.387 1.993 -1.266) 2.739 7.400 ( -4.339 -9.336 4.357) 11.180 7.569 ( 6.928 -9.594 -6.279) 13.396 7.740 ( -9.305 -11.157 -7.341) 16.278 8.314 ( 7.038 0.956 3.765) 8.038 8.431 ( 8.497 -2.188 1.289) 8.868 8.458 ( -2.425 1.642 2.833) 4.074 8.477 ( 7.931 -0.468 -2.630) 8.368 8.514 ( 13.943 -1.919 -1.696) 14.176 8.626 ( -6.779 2.634 -3.504) 8.072 8.676 ( -11.731 -5.985 0.889) 13.199 8.779 ( -12.578 -3.728 -3.072) 13.474 9.216 ( 2.466 0.646 2.876) 3.843 9.263 ( -0.357 -0.080 1.442) 1.488 9.315 ( -5.133 -3.012 2.191) 6.342 9.322 ( -6.516 -2.491 1.994) 7.256 10.669 ( 6.784 7.197 -0.981) 9.939 10.718 ( 6.263 6.623 -2.282) 9.397 10.763 ( -2.969 6.663 -1.270) 7.404 10.801 ( -2.257 4.840 -2.868) 6.062 10.952 ( 9.018 0.147 1.890) 9.215 10.990 ( 8.348 -1.047 1.404) 8.530 11.071 ( -2.748 -2.668 1.429) 4.088 11.108 ( -3.618 -2.779 0.891) 4.648 12.924 ( 24.090 27.193 1.269) 36.351 12.969 ( 23.420 25.366 -0.395) 34.527 13.281 ( -11.795 14.144 0.934) 18.440 13.304 ( -10.259 12.027 0.035) 15.808 15.819 ( 17.197 5.291 11.030) 21.105 16.169 ( -18.262 5.049 0.571) 18.956 16.257 ( 12.684 -11.910 -2.791) 17.622 16.535 ( -16.389 -11.811 -15.607) 25.528 21.285 ( 3.831 0.285 8.796) 9.598 21.372 ( -4.936 2.889 2.522) 6.251 21.400 ( 12.792 -4.927 0.605) 13.721 21.658 ( -13.618 -9.274 -4.373) 17.046 22.232 ( 2.600 0.201 0.324) 2.628 22.300 ( -0.869 -2.335 -1.103) 2.725 22.309 ( -2.152 -2.722 -0.888) 3.582 22.351 ( -3.159 -4.848 -1.600) 6.004 ======================= Grid point 117 (46/75) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.501 ( 0.000 -14.246 5.119) 15.137 1.501 ( 0.000 14.246 5.119) 15.137 1.785 ( 0.000 -2.890 -4.127) 5.038 1.785 ( 0.000 2.890 -4.127) 5.038 2.341 ( 0.000 -9.045 3.139) 9.574 2.341 ( 0.000 9.045 3.139) 9.574 2.653 ( 0.000 -7.277 -7.331) 10.330 2.653 ( 0.000 7.277 -7.331) 10.330 2.905 ( 0.000 -13.071 5.660) 14.244 2.905 ( 0.000 13.071 5.660) 14.244 3.104 ( 0.000 -11.653 -4.775) 12.594 3.104 ( 0.000 11.653 -4.775) 12.594 3.527 ( 0.000 -14.600 9.019) 17.161 3.527 ( 0.000 14.600 9.019) 17.161 3.837 ( 0.000 -1.037 0.364) 1.099 3.837 ( 0.000 1.037 0.364) 1.099 4.187 ( 0.000 -4.651 -3.610) 5.887 4.187 ( 0.000 4.651 -3.610) 5.887 4.252 ( 0.000 -11.600 -7.548) 13.840 4.252 ( 0.000 11.600 -7.548) 13.840 4.565 ( 0.000 -9.671 3.221) 10.193 4.565 ( 0.000 9.671 3.221) 10.193 4.720 ( 0.000 -12.761 0.807) 12.787 4.720 ( 0.000 12.761 0.807) 12.787 5.008 ( 0.000 -2.368 3.157) 3.946 5.008 ( 0.000 2.368 3.157) 3.946 5.407 ( 0.000 -0.118 -12.047) 12.047 5.407 ( 0.000 0.118 -12.047) 12.047 5.611 ( 0.000 -1.784 5.697) 5.970 5.611 ( 0.000 1.784 5.697) 5.970 5.888 ( 0.000 -6.627 -5.861) 8.846 5.888 ( 0.000 6.627 -5.861) 8.846 6.055 ( 0.000 -2.840 4.037) 4.936 6.055 ( 0.000 2.840 4.037) 4.936 6.187 ( 0.000 -0.489 8.764) 8.777 6.187 ( 0.000 0.489 8.764) 8.777 6.248 ( 0.000 -6.173 -1.195) 6.288 6.248 ( 0.000 6.173 -1.195) 6.288 6.392 ( 0.000 -1.260 -1.649) 2.075 6.392 ( 0.000 1.260 -1.649) 2.075 6.675 ( 0.000 -3.401 1.990) 3.940 6.675 ( 0.000 3.401 1.990) 3.940 6.804 ( 0.000 -3.601 -2.363) 4.307 6.804 ( 0.000 3.601 -2.363) 4.307 7.483 ( 0.000 -15.154 4.774) 15.888 7.483 ( 0.000 15.154 4.774) 15.888 7.743 ( 0.000 -9.792 -5.324) 11.146 7.743 ( 0.000 9.792 -5.324) 11.146 8.027 ( 0.000 -7.763 3.328) 8.447 8.027 ( 0.000 7.763 3.328) 8.447 8.190 ( 0.000 -14.256 -2.902) 14.549 8.190 ( 0.000 14.256 -2.902) 14.549 8.955 ( 0.000 -1.096 1.865) 2.164 8.955 ( 0.000 1.096 1.865) 2.164 9.143 ( 0.000 -0.788 -6.437) 6.485 9.143 ( 0.000 0.788 -6.437) 6.485 9.656 ( 0.000 -4.707 6.108) 7.711 9.656 ( 0.000 4.707 6.108) 7.711 9.797 ( 0.000 -9.241 -0.258) 9.245 9.797 ( 0.000 9.241 -0.258) 9.245 9.950 ( 0.000 -2.579 1.722) 3.101 9.950 ( 0.000 2.579 1.722) 3.101 10.059 ( 0.000 -6.400 -1.861) 6.665 10.059 ( 0.000 6.400 -1.861) 6.665 10.770 ( 0.000 -2.157 -0.988) 2.373 10.770 ( 0.000 2.157 -0.988) 2.373 10.792 ( 0.000 -2.059 -1.147) 2.357 10.792 ( 0.000 2.059 -1.147) 2.357 12.011 ( 0.000 -32.819 0.931) 32.832 12.011 ( 0.000 32.819 0.931) 32.832 12.050 ( 0.000 -32.876 -0.468) 32.879 12.050 ( 0.000 32.876 -0.468) 32.879 15.648 ( 0.000 -5.931 25.976) 26.644 15.648 ( 0.000 5.931 25.976) 26.644 17.349 ( 0.000 -18.816 -41.120) 45.221 17.349 ( 0.000 18.816 -41.120) 45.221 21.055 ( 0.000 -11.423 27.318) 29.610 21.055 ( 0.000 11.423 27.318) 29.610 21.978 ( 0.000 -14.663 -9.828) 17.652 21.978 ( 0.000 14.663 -9.828) 17.652 22.416 ( 0.000 -4.690 -1.060) 4.808 22.416 ( 0.000 4.690 -1.060) 4.808 22.461 ( 0.000 -7.323 -1.497) 7.474 22.461 ( 0.000 7.323 -1.497) 7.474 ======================= Grid point 119 (47/75) ======================= q-point: ( 0.11 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.584 ( 8.332 -14.013 3.210) 16.616 1.584 ( 8.332 14.013 3.210) 16.616 1.770 ( -0.169 -5.283 -2.152) 5.707 1.770 ( -0.169 5.283 -2.152) 5.707 2.288 ( -4.710 -13.440 2.125) 14.399 2.288 ( -4.710 13.440 2.125) 14.399 2.545 ( -9.650 -16.018 -6.217) 19.707 2.545 ( -9.650 16.018 -6.217) 19.707 3.018 ( 11.056 -11.413 6.795) 17.282 3.018 ( 11.056 11.413 6.795) 17.282 3.219 ( 8.570 -12.044 -3.483) 15.186 3.219 ( 8.570 12.044 -3.483) 15.186 3.545 ( 2.070 -14.848 5.675) 16.030 3.545 ( 2.070 14.848 5.675) 16.030 3.846 ( 0.883 -1.265 -1.000) 1.838 3.846 ( 0.883 1.265 -1.000) 1.838 4.124 ( -7.159 -5.188 -4.102) 9.747 4.124 ( -7.159 5.188 -4.102) 9.747 4.216 ( -1.094 -5.544 -6.184) 8.377 4.216 ( -1.094 5.544 -6.184) 8.377 4.586 ( 1.534 -6.482 3.743) 7.641 4.586 ( 1.534 6.482 3.743) 7.641 4.695 ( -2.119 -10.180 1.827) 10.557 4.695 ( -2.119 10.180 1.827) 10.557 5.062 ( 2.896 -3.724 1.092) 4.842 5.062 ( 2.896 3.724 1.092) 4.842 5.345 ( -7.221 -1.376 -1.891) 7.590 5.345 ( -7.221 1.376 -1.891) 7.590 5.482 ( -9.219 -3.814 -0.058) 9.977 5.482 ( -9.219 3.814 -0.058) 9.977 5.835 ( -4.800 -4.329 -8.526) 10.699 5.835 ( -4.800 4.329 -8.526) 10.699 6.078 ( -5.186 -2.179 3.938) 6.866 6.078 ( -5.186 2.179 3.938) 6.866 6.148 ( -1.871 -3.815 2.634) 4.999 6.148 ( -1.871 3.815 2.634) 4.999 6.222 ( 2.196 -0.962 3.622) 4.344 6.222 ( 2.196 0.962 3.622) 4.344 6.380 ( -0.683 -1.013 -2.307) 2.610 6.380 ( -0.683 1.013 -2.307) 2.610 6.725 ( 4.453 -3.758 3.418) 6.755 6.725 ( 4.453 3.758 3.418) 6.755 6.874 ( 5.877 -4.214 -1.769) 7.445 6.874 ( 5.877 4.214 -1.769) 7.445 7.474 ( -1.097 -14.972 4.673) 15.722 7.474 ( -1.097 14.972 4.673) 15.722 7.749 ( 0.379 -10.437 -5.920) 12.005 7.749 ( 0.379 10.437 -5.920) 12.005 8.027 ( 0.482 -6.417 2.814) 7.023 8.027 ( 0.482 6.417 2.814) 7.023 8.150 ( -3.181 -12.326 -2.040) 12.892 8.150 ( -3.181 12.326 -2.040) 12.892 8.927 ( -2.774 -2.739 1.307) 4.111 8.927 ( -2.774 2.739 1.307) 4.111 9.084 ( -5.184 -2.979 -5.637) 8.217 9.084 ( -5.184 2.979 -5.637) 8.217 9.580 ( -6.248 -6.426 6.255) 10.930 9.580 ( -6.248 6.426 6.255) 10.930 9.760 ( -5.211 -4.665 -1.200) 7.096 9.760 ( -5.211 4.665 -1.200) 7.096 10.103 ( 13.331 -0.845 1.077) 13.402 10.103 ( 13.331 0.845 1.077) 13.402 10.168 ( 11.339 -4.022 -0.364) 12.037 10.168 ( 11.339 4.022 -0.364) 12.037 10.801 ( 2.754 -1.897 -1.174) 3.544 10.801 ( 2.754 1.897 -1.174) 3.544 10.833 ( 4.082 -2.619 -1.145) 4.983 10.833 ( 4.082 2.619 -1.145) 4.983 12.170 ( 15.795 -32.383 0.809) 36.039 12.170 ( 15.795 32.383 0.809) 36.039 12.204 ( 15.274 -31.926 -0.346) 35.394 12.204 ( 15.274 31.926 -0.346) 35.394 15.665 ( 1.756 -7.204 24.682) 25.771 15.665 ( 1.756 7.204 24.682) 25.771 17.268 ( -8.325 -17.056 -38.095) 42.561 17.268 ( -8.325 17.056 -38.095) 42.561 21.063 ( 0.957 -9.920 25.209) 27.108 21.063 ( 0.957 9.920 25.209) 27.108 21.932 ( -4.580 -14.985 -9.296) 18.219 21.932 ( -4.580 14.985 -9.296) 18.219 22.399 ( -1.773 -5.171 -1.162) 5.589 22.399 ( -1.773 5.171 -1.162) 5.589 22.440 ( -2.116 -6.743 -1.529) 7.231 22.440 ( -2.116 6.743 -1.529) 7.231 ======================= Grid point 121 (48/75) ======================= q-point: ( 0.22 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.792 ( 11.414 -9.163 0.128) 14.638 1.792 ( 11.414 9.163 0.128) 14.638 1.848 ( 10.110 -7.289 0.354) 12.469 1.848 ( 10.110 7.289 0.354) 12.469 2.184 ( -5.795 -15.219 0.684) 16.299 2.184 ( -5.795 15.219 0.684) 16.299 2.339 ( -10.557 -16.367 -3.060) 19.715 2.339 ( -10.557 16.367 -3.060) 19.715 3.250 ( 9.506 -10.896 5.437) 15.448 3.250 ( 9.506 10.896 5.437) 15.448 3.355 ( 6.784 -10.312 0.097) 12.343 3.355 ( 6.784 10.312 0.097) 12.343 3.598 ( 1.953 -13.161 1.149) 13.355 3.598 ( 1.953 13.161 1.149) 13.355 3.870 ( 1.392 -1.268 -4.518) 4.895 3.870 ( 1.392 1.268 -4.518) 4.895 3.995 ( -3.930 -4.445 0.066) 5.934 3.995 ( -3.930 4.445 0.066) 5.934 4.214 ( 0.564 -7.601 -5.632) 9.477 4.214 ( 0.564 7.601 -5.632) 9.477 4.598 ( -0.789 -2.935 2.401) 3.873 4.598 ( -0.789 2.935 2.401) 3.873 4.651 ( -1.989 -5.317 2.088) 6.048 4.651 ( -1.989 5.317 2.088) 6.048 4.965 ( -12.133 -3.312 1.667) 12.687 4.965 ( -12.133 3.312 1.667) 12.687 5.233 ( -7.604 -3.095 -5.380) 9.815 5.233 ( -7.604 3.095 -5.380) 9.815 5.325 ( -3.582 -4.008 4.295) 6.881 5.325 ( -3.582 4.008 4.295) 6.881 5.644 ( -14.394 -3.270 -2.396) 14.954 5.644 ( -14.394 3.270 -2.396) 14.954 6.021 ( 2.082 -6.095 2.514) 6.914 6.021 ( 2.082 6.095 2.514) 6.914 6.113 ( -1.835 -0.805 -0.142) 2.009 6.113 ( -1.835 0.805 -0.142) 2.009 6.290 ( 3.168 -1.696 -1.089) 3.755 6.290 ( 3.168 1.696 -1.089) 3.755 6.368 ( -0.700 -1.231 -2.615) 2.974 6.368 ( -0.700 1.231 -2.615) 2.974 6.816 ( 4.415 -4.221 5.545) 8.250 6.816 ( 4.415 4.221 5.545) 8.250 6.995 ( 6.287 -5.537 -1.060) 8.445 6.995 ( 6.287 5.537 -1.060) 8.445 7.431 ( -3.440 -14.205 4.261) 15.224 7.431 ( -3.440 14.205 4.261) 15.224 7.733 ( -2.954 -13.311 -7.103) 15.374 7.733 ( -2.954 13.311 -7.103) 15.374 8.065 ( 3.688 -3.565 2.199) 5.581 8.065 ( 3.688 3.565 2.199) 5.581 8.129 ( 2.786 -6.234 -0.748) 6.869 8.129 ( 2.786 6.234 -0.748) 6.869 8.851 ( -5.152 -5.796 0.715) 7.788 8.851 ( -5.152 5.796 0.715) 7.788 8.974 ( -5.875 -5.195 -4.510) 9.047 8.974 ( -5.875 5.195 -4.510) 9.047 9.445 ( -7.341 -6.256 5.750) 11.229 9.445 ( -7.341 6.256 5.750) 11.229 9.607 ( -9.772 -4.590 -0.903) 10.834 9.607 ( -9.772 4.590 -0.903) 10.834 10.383 ( 14.477 -3.144 0.284) 14.817 10.383 ( 14.477 3.144 0.284) 14.817 10.440 ( 15.120 -4.896 0.319) 15.896 10.440 ( 15.120 4.896 0.319) 15.896 10.864 ( 3.565 -3.466 -0.686) 5.020 10.864 ( 3.565 3.466 -0.686) 5.020 10.929 ( 5.200 -4.827 -1.237) 7.202 10.929 ( 5.200 4.827 -1.237) 7.202 12.570 ( 24.041 -28.511 0.570) 37.299 12.570 ( 24.041 28.511 0.570) 37.299 12.594 ( 23.741 -27.489 -0.175) 36.323 12.594 ( 23.741 27.489 -0.175) 36.323 15.716 ( 3.593 -10.202 20.778) 23.424 15.716 ( 3.593 10.202 20.778) 23.424 17.036 ( -15.463 -12.940 -29.982) 36.131 17.036 ( -15.463 12.940 -29.982) 36.131 21.099 ( 2.974 -6.213 19.533) 20.712 21.099 ( 2.974 6.213 19.533) 20.712 21.814 ( -7.423 -14.046 -8.008) 17.791 21.814 ( -7.423 14.046 -8.008) 17.791 22.351 ( -2.948 -5.997 -1.066) 6.767 22.351 ( -2.948 5.997 -1.066) 6.767 22.386 ( -3.245 -5.393 -1.505) 6.472 22.386 ( -3.245 5.393 -1.505) 6.472 ======================= Grid point 123 (49/75) ======================= q-point: ( 0.33 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.992 ( 5.617 -1.199 -0.084) 5.744 1.992 ( 5.617 1.199 -0.084) 5.744 2.070 ( -5.274 -9.152 0.274) 10.566 2.070 ( -5.274 9.152 0.274) 10.566 2.098 ( 12.476 -8.068 0.258) 14.860 2.098 ( 12.476 8.068 0.259) 14.860 2.229 ( 4.155 -4.190 -2.286) 6.328 2.229 ( 4.155 4.190 -2.286) 6.328 3.299 ( -1.421 -8.651 1.224) 8.852 3.299 ( -1.421 8.651 1.224) 8.852 3.495 ( 0.359 -5.400 3.581) 6.490 3.495 ( 0.359 5.400 3.581) 6.490 3.598 ( 2.342 -3.416 -0.411) 4.162 3.598 ( 2.342 3.416 -0.411) 4.162 3.868 ( -2.006 -3.957 0.749) 4.499 3.868 ( -2.006 3.957 0.749) 4.499 4.014 ( 4.400 -7.476 -2.144) 8.935 4.014 ( 4.400 7.476 -2.144) 8.935 4.227 ( 0.177 -8.215 -4.944) 9.590 4.227 ( 0.177 8.215 -4.944) 9.590 4.558 ( -2.097 -4.725 1.009) 5.267 4.558 ( -2.097 4.725 1.009) 5.267 4.635 ( 0.266 -0.640 0.422) 0.811 4.635 ( 0.266 0.640 0.422) 0.811 4.757 ( -7.457 -4.028 2.545) 8.850 4.757 ( -7.457 4.028 2.545) 8.850 5.003 ( -13.011 -4.050 -6.958) 15.301 5.003 ( -13.011 4.050 -6.958) 15.301 5.279 ( -4.756 -3.071 4.385) 7.161 5.279 ( -4.756 3.071 4.385) 7.161 5.405 ( -8.599 -2.314 1.780) 9.081 5.405 ( -8.599 2.314 1.780) 9.081 6.081 ( 1.942 -3.019 1.462) 3.876 6.081 ( 1.942 3.019 1.462) 3.876 6.107 ( 2.571 -7.970 2.681) 8.793 6.107 ( 2.571 7.970 2.681) 8.793 6.328 ( 0.399 -1.817 -4.401) 4.779 6.328 ( 0.399 1.817 -4.401) 4.779 6.357 ( -0.127 -1.684 -3.221) 3.637 6.357 ( -0.127 1.684 -3.221) 3.637 6.894 ( 4.041 -5.432 6.410) 9.323 6.894 ( 4.041 5.432 6.410) 9.323 7.096 ( 3.164 -7.580 0.282) 8.219 7.096 ( 3.164 7.580 0.282) 8.219 7.360 ( -2.675 -10.945 1.714) 11.397 7.360 ( -2.675 10.945 1.714) 11.397 7.632 ( -6.824 -13.843 -6.785) 16.859 7.632 ( -6.824 13.843 -6.785) 16.859 8.175 ( 7.857 -1.037 2.221) 8.230 8.175 ( 7.857 1.037 2.221) 8.230 8.265 ( 10.155 -1.831 -1.325) 10.403 8.265 ( 10.155 1.831 -1.325) 10.403 8.727 ( -7.746 -6.870 1.054) 10.406 8.727 ( -7.746 6.870 1.054) 10.406 8.856 ( -6.815 -5.640 -3.936) 9.682 8.856 ( -6.815 5.640 -3.936) 9.682 9.317 ( -5.519 -5.261 4.377) 8.792 9.317 ( -5.519 5.261 4.377) 8.792 9.416 ( -9.228 -4.144 0.338) 10.122 9.416 ( -9.228 4.144 0.338) 10.122 10.631 ( 10.863 -4.032 -0.618) 11.603 10.631 ( 10.863 4.032 -0.618) 11.603 10.700 ( 11.000 -4.461 -0.799) 11.897 10.700 ( 11.000 4.461 -0.799) 11.897 10.928 ( 2.984 -4.966 0.741) 5.841 10.928 ( 2.984 4.966 0.741) 5.841 11.012 ( 3.017 -5.252 -0.381) 6.069 11.012 ( 3.017 5.252 -0.381) 6.069 13.025 ( 21.387 -21.588 0.572) 30.394 13.025 ( 21.387 21.588 0.572) 30.394 13.047 ( 21.323 -20.588 -0.099) 29.640 13.047 ( 21.323 20.588 -0.099) 29.641 15.812 ( 6.847 -12.514 14.089) 20.050 15.812 ( 6.847 12.514 14.089) 20.050 16.691 ( -19.637 -9.278 -19.023) 28.871 16.691 ( -19.637 9.278 -19.023) 28.871 21.182 ( 5.709 -1.765 12.035) 13.437 21.182 ( 5.709 1.765 12.035) 13.437 21.656 ( -8.807 -11.080 -5.677) 15.250 21.656 ( -8.807 11.080 -5.677) 15.250 22.296 ( -2.462 -5.215 -0.754) 5.816 22.296 ( -2.462 5.215 -0.754) 5.816 22.323 ( -3.066 -3.056 -1.296) 4.518 22.323 ( -3.066 3.056 -1.296) 4.518 ======================= Grid point 125 (50/75) ======================= q-point: ( 0.44 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.973 ( -1.471 -2.036 0.198) 2.519 1.973 ( -1.471 2.036 0.198) 2.519 1.991 ( -2.925 -7.277 -0.372) 7.852 1.991 ( -2.925 7.277 -0.372) 7.852 2.349 ( 10.625 -7.225 -0.191) 12.850 2.349 ( 10.625 7.225 -0.191) 12.850 2.399 ( 6.077 -5.106 -2.280) 8.259 2.399 ( 6.077 5.106 -2.280) 8.259 3.273 ( 0.540 -3.451 2.543) 4.321 3.273 ( 0.540 3.451 2.543) 4.321 3.368 ( -8.500 -5.351 3.019) 10.488 3.368 ( -8.500 5.351 3.019) 10.488 3.695 ( 5.269 -0.754 0.053) 5.323 3.695 ( 5.269 0.754 0.053) 5.323 3.796 ( -5.034 -2.630 1.017) 5.770 3.796 ( -5.034 2.630 1.017) 5.770 4.108 ( 4.900 -8.267 -4.317) 10.535 4.108 ( 4.900 8.267 -4.317) 10.535 4.194 ( -3.659 -8.511 -5.578) 10.814 4.194 ( -3.659 8.511 -5.578) 10.814 4.567 ( 2.800 -1.221 0.584) 3.110 4.567 ( 2.800 1.221 0.584) 3.110 4.623 ( -2.426 -2.172 -1.230) 3.481 4.623 ( -2.426 2.172 -1.230) 3.481 4.708 ( 2.062 -1.953 3.370) 4.407 4.708 ( 2.062 1.953 3.370) 4.407 4.798 ( -7.526 -2.218 1.034) 7.914 4.798 ( -7.526 2.218 1.034) 7.914 5.207 ( -0.432 -0.543 1.129) 1.325 5.207 ( -0.432 0.543 1.129) 1.325 5.272 ( -6.013 -2.542 -0.322) 6.536 5.272 ( -6.013 2.542 -0.322) 6.536 6.120 ( 2.465 -3.845 3.035) 5.484 6.120 ( 2.465 3.845 3.035) 5.484 6.150 ( 0.256 -5.364 3.530) 6.426 6.150 ( 0.256 5.364 3.530) 6.426 6.329 ( 0.660 -3.744 -4.676) 6.027 6.329 ( 0.660 3.744 -4.676) 6.027 6.351 ( -0.981 -3.812 -3.758) 5.442 6.351 ( -0.981 3.812 -3.758) 5.442 6.981 ( 5.028 -7.648 6.168) 11.037 6.981 ( 5.028 7.648 6.168) 11.037 7.078 ( -4.329 -8.979 4.719) 11.028 7.078 ( -4.329 8.979 4.719) 11.028 7.380 ( 4.526 -7.384 -3.986) 9.534 7.380 ( 4.526 7.384 -3.986) 9.534 7.496 ( -6.895 -11.140 -5.969) 14.397 7.496 ( -6.895 11.140 -5.969) 14.397 8.355 ( 10.308 -2.918 2.312) 10.959 8.355 ( 10.308 2.918 2.312) 10.960 8.483 ( 11.823 -0.939 -2.578) 12.137 8.483 ( 11.823 0.939 -2.578) 12.137 8.555 ( -9.978 -5.385 1.921) 11.500 8.555 ( -9.978 5.385 1.921) 11.500 8.697 ( -9.854 -3.839 -3.518) 11.146 8.697 ( -9.854 3.839 -3.518) 11.146 9.249 ( -1.195 -2.508 2.890) 4.009 9.249 ( -1.195 2.508 2.890) 4.009 9.279 ( -4.482 -1.587 1.708) 5.052 9.279 ( -4.482 1.587 1.708) 5.052 10.790 ( 5.499 -3.046 -2.013) 6.601 10.790 ( 5.499 3.046 -2.013) 6.600 10.830 ( 1.952 -1.048 -2.974) 3.709 10.830 ( 1.952 1.048 -2.974) 3.709 10.987 ( 3.348 -2.277 2.752) 4.895 10.987 ( 3.348 2.277 2.752) 4.895 11.034 ( -0.827 -3.050 1.363) 3.441 11.034 ( -0.827 3.050 1.363) 3.441 13.332 ( 9.166 -9.146 0.630) 12.964 13.332 ( 9.166 9.146 0.630) 12.964 13.344 ( 8.068 -7.777 0.247) 11.209 13.344 ( 8.068 7.777 0.247) 11.209 16.000 ( 13.011 -11.401 4.441) 17.860 16.000 ( 13.011 11.401 4.441) 17.860 16.312 ( -18.849 -8.771 -7.150) 21.985 16.312 ( -18.849 8.771 -7.150) 21.985 21.316 ( 7.991 -2.820 4.611) 9.647 21.316 ( 7.991 2.820 4.611) 9.647 21.482 ( -9.050 -7.112 -1.502) 11.608 21.482 ( -9.050 7.112 -1.502) 11.608 22.266 ( -0.559 -2.920 -0.704) 3.055 22.266 ( -0.559 2.920 -0.704) 3.055 22.277 ( -1.626 -0.188 -0.967) 1.901 22.277 ( -1.626 0.188 -0.967) 1.901 ======================= Grid point 162 (51/75) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.779 ( 0.000 0.000 -15.127) 15.127 0.779 ( 0.000 0.000 15.127) 15.127 0.860 ( 0.000 0.000 -17.606) 17.606 0.860 ( 0.000 0.000 17.606) 17.606 1.599 ( 0.000 0.000 -31.188) 31.188 1.599 ( 0.000 0.000 31.188) 31.188 2.472 ( 0.000 0.000 -19.593) 19.593 2.472 ( 0.000 0.000 19.593) 19.593 3.172 ( 0.000 0.000 -0.441) 0.441 3.172 ( 0.000 0.000 0.441) 0.441 3.489 ( 0.000 0.000 -13.114) 13.114 3.489 ( 0.000 0.000 13.114) 13.114 3.589 ( 0.000 0.000 -10.032) 10.032 3.589 ( 0.000 0.000 10.032) 10.032 4.161 ( 0.000 0.000 -0.394) 0.394 4.161 ( 0.000 0.000 0.394) 0.394 4.205 ( 0.000 0.000 -5.995) 5.995 4.205 ( 0.000 0.000 5.995) 5.995 4.465 ( 0.000 0.000 -0.662) 0.662 4.465 ( 0.000 0.000 0.662) 0.662 4.890 ( 0.000 0.000 -4.354) 4.354 4.890 ( 0.000 0.000 4.354) 4.354 4.962 ( 0.000 0.000 -12.659) 12.659 4.962 ( 0.000 0.000 12.659) 12.659 5.192 ( 0.000 0.000 -0.258) 0.258 5.192 ( 0.000 0.000 0.258) 0.258 5.333 ( 0.000 0.000 -3.879) 3.879 5.333 ( 0.000 0.000 3.879) 3.879 5.458 ( 0.000 0.000 -1.326) 1.326 5.458 ( 0.000 0.000 1.326) 1.326 5.780 ( 0.000 0.000 -4.067) 4.067 5.780 ( 0.000 0.000 4.067) 4.067 5.840 ( 0.000 0.000 -1.928) 1.928 5.840 ( 0.000 0.000 1.928) 1.928 5.965 ( 0.000 0.000 -1.999) 1.999 5.965 ( 0.000 0.000 1.999) 1.999 6.372 ( 0.000 0.000 -4.060) 4.060 6.372 ( 0.000 0.000 4.060) 4.060 6.392 ( 0.000 0.000 -3.252) 3.252 6.392 ( 0.000 0.000 3.252) 3.252 6.742 ( 0.000 0.000 -2.585) 2.585 6.742 ( 0.000 0.000 2.585) 2.585 6.823 ( 0.000 0.000 -5.060) 5.060 6.823 ( 0.000 0.000 5.060) 5.060 6.914 ( 0.000 0.000 -3.495) 3.495 6.914 ( 0.000 0.000 3.495) 3.495 7.822 ( 0.000 0.000 -2.313) 2.313 7.822 ( 0.000 0.000 2.313) 2.313 8.118 ( 0.000 0.000 -6.287) 6.287 8.118 ( 0.000 0.000 6.287) 6.287 8.182 ( 0.000 0.000 -3.868) 3.868 8.182 ( 0.000 0.000 3.868) 3.868 8.757 ( 0.000 0.000 -0.143) 0.143 8.757 ( 0.000 0.000 0.143) 0.143 8.835 ( 0.000 0.000 -4.461) 4.461 8.835 ( 0.000 0.000 4.461) 4.461 8.971 ( 0.000 0.000 -2.173) 2.173 8.971 ( 0.000 0.000 2.173) 2.173 9.510 ( 0.000 0.000 -9.957) 9.957 9.510 ( 0.000 0.000 9.957) 9.957 9.802 ( 0.000 0.000 -4.084) 4.084 9.802 ( 0.000 0.000 4.084) 4.084 10.035 ( 0.000 0.000 -1.345) 1.345 10.035 ( 0.000 0.000 1.345) 1.345 10.751 ( 0.000 0.000 -0.778) 0.778 10.751 ( 0.000 0.000 0.778) 0.778 11.085 ( 0.000 0.000 -2.794) 2.794 11.085 ( 0.000 0.000 2.794) 2.794 11.131 ( 0.000 0.000 -1.589) 1.589 11.131 ( 0.000 0.000 1.589) 1.589 13.199 ( 0.000 0.000 -0.516) 0.516 13.199 ( 0.000 0.000 0.516) 0.516 13.633 ( 0.000 0.000 -0.266) 0.266 13.633 ( 0.000 0.000 0.266) 0.266 15.806 ( 0.000 0.000 -12.710) 12.710 15.806 ( 0.000 0.000 12.710) 12.710 20.754 ( 0.000 0.000 -8.099) 8.099 20.754 ( 0.000 0.000 8.099) 8.099 21.629 ( 0.000 0.000 -11.894) 11.894 21.629 ( 0.000 0.000 11.894) 11.894 22.869 ( 0.000 0.000 -0.036) 0.036 22.869 ( 0.000 0.000 0.036) 0.036 23.885 ( 0.000 0.000 -9.128) 9.128 23.885 ( 0.000 0.000 9.128) 9.128 ======================= Grid point 164 (52/75) ======================= q-point: ( 0.11 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.935 ( 9.319 0.000 -16.800) 19.212 0.935 ( 9.319 0.000 16.800) 19.212 0.993 ( 18.040 0.000 -8.902) 20.117 0.993 ( 18.040 0.000 8.902) 20.117 1.716 ( 11.343 0.000 -24.080) 26.618 1.716 ( 11.343 0.000 24.080) 26.618 2.475 ( 0.395 0.000 -14.565) 14.571 2.475 ( 0.395 0.000 14.565) 14.571 3.119 ( -4.365 0.000 -1.413) 4.588 3.119 ( -4.365 0.000 1.413) 4.588 3.412 ( -4.619 0.000 -10.091) 11.098 3.412 ( -4.619 0.000 10.091) 11.098 3.667 ( 4.167 0.000 -6.339) 7.586 3.667 ( 4.167 0.000 6.339) 7.586 4.103 ( -5.082 0.000 -1.065) 5.192 4.103 ( -5.082 0.000 1.065) 5.192 4.230 ( 2.629 0.000 -6.010) 6.560 4.230 ( 2.629 0.000 6.010) 6.560 4.502 ( 2.620 0.000 -0.246) 2.632 4.502 ( 2.620 0.000 0.246) 2.632 4.900 ( -5.137 0.000 -6.113) 7.985 4.900 ( -5.137 0.000 6.113) 7.985 4.937 ( -5.312 0.000 -0.958) 5.398 4.937 ( -5.312 0.000 0.958) 5.398 4.991 ( -5.460 0.000 -2.078) 5.842 4.991 ( -5.460 0.000 2.078) 5.842 5.229 ( -9.790 0.000 -0.172) 9.792 5.229 ( -9.790 0.000 0.172) 9.792 5.488 ( -1.607 0.000 -0.067) 1.609 5.488 ( -1.607 0.000 0.067) 1.609 5.604 ( -10.132 0.000 -1.023) 10.184 5.604 ( -10.132 0.000 1.023) 10.184 5.885 ( -7.036 0.000 -1.144) 7.128 5.885 ( -7.036 0.000 1.144) 7.128 5.917 ( 3.256 0.000 -2.764) 4.271 5.917 ( 3.256 0.000 2.764) 4.271 6.296 ( 1.616 0.000 -4.647) 4.920 6.296 ( 1.616 0.000 4.647) 4.920 6.438 ( -1.043 0.000 -1.005) 1.448 6.438 ( -1.043 0.000 1.005) 1.448 6.721 ( -2.272 0.000 -7.938) 8.256 6.721 ( -2.272 0.000 7.938) 8.256 6.833 ( -1.274 0.000 -4.475) 4.652 6.833 ( -1.274 0.000 4.475) 4.652 7.059 ( 14.283 0.000 -3.214) 14.641 7.059 ( 14.283 0.000 3.214) 14.641 7.836 ( 3.329 0.000 -2.649) 4.254 7.836 ( 3.329 0.000 2.649) 4.254 8.091 ( -0.520 0.000 -6.099) 6.121 8.091 ( -0.520 0.000 6.099) 6.121 8.199 ( 1.348 0.000 -3.857) 4.086 8.199 ( 1.348 0.000 3.857) 4.086 8.651 ( -5.166 0.000 -1.841) 5.484 8.651 ( -5.166 0.000 1.841) 5.484 8.978 ( 8.087 0.000 -3.303) 8.735 8.978 ( 8.087 0.000 3.303) 8.735 9.211 ( 14.913 0.000 -1.977) 15.044 9.211 ( 14.913 0.000 1.977) 15.044 9.498 ( 0.999 0.000 -5.840) 5.925 9.498 ( 0.999 0.000 5.840) 5.925 9.828 ( -1.895 0.000 -3.542) 4.017 9.828 ( -1.895 0.000 3.542) 4.017 10.192 ( 14.523 0.000 -7.743) 16.459 10.192 ( 14.523 0.000 7.743) 16.459 10.747 ( -0.987 0.000 -0.325) 1.040 10.747 ( -0.987 0.000 0.325) 1.040 10.974 ( -5.039 0.000 -5.204) 7.244 10.974 ( -5.039 0.000 5.204) 7.244 11.200 ( 3.406 0.000 -0.863) 3.514 11.200 ( 3.406 0.000 0.863) 3.514 13.114 ( -8.282 0.000 -0.131) 8.283 13.114 ( -8.282 0.000 0.131) 8.283 14.464 ( 65.944 0.000 -35.788) 75.029 14.464 ( 65.944 0.000 35.788) 75.029 15.880 ( 7.474 0.000 -10.296) 12.723 15.880 ( 7.474 0.000 10.296) 12.723 20.811 ( 5.938 0.000 -7.645) 9.680 20.811 ( 5.938 0.000 7.645) 9.680 21.703 ( 7.175 0.000 -11.971) 13.956 21.703 ( 7.175 0.000 11.971) 13.956 22.840 ( -2.864 0.000 -0.183) 2.870 22.840 ( -2.864 0.000 0.183) 2.870 23.554 ( -29.537 0.000 -2.811) 29.670 23.554 ( -29.537 0.000 2.811) 29.670 ======================= Grid point 166 (53/75) ======================= q-point: ( 0.22 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.144 ( 12.159 0.000 -18.982) 22.542 1.144 ( 12.159 0.000 18.982) 22.542 1.429 ( 24.972 0.000 -10.219) 26.982 1.429 ( 24.972 0.000 10.219) 26.982 1.987 ( 15.103 0.000 -16.027) 22.022 1.987 ( 15.103 0.000 16.027) 22.022 2.451 ( -3.764 0.000 -0.887) 3.867 2.451 ( -3.764 0.000 0.887) 3.867 3.074 ( 0.496 0.000 -0.853) 0.986 3.074 ( 0.496 0.000 0.853) 0.986 3.311 ( -6.376 0.000 -8.421) 10.562 3.311 ( -6.376 0.000 8.421) 10.562 3.726 ( 2.253 0.000 -4.254) 4.814 3.726 ( 2.253 0.000 4.254) 4.814 4.009 ( -3.283 0.000 -0.032) 3.283 4.009 ( -3.283 0.000 0.032) 3.283 4.309 ( 5.421 0.000 -6.936) 8.803 4.309 ( 5.421 0.000 6.936) 8.803 4.527 ( -0.760 0.000 -4.127) 4.196 4.527 ( -0.760 0.000 4.127) 4.196 4.648 ( -11.310 0.000 -5.856) 12.736 4.648 ( -11.310 0.000 5.856) 12.736 4.829 ( -7.937 0.000 -1.808) 8.140 4.829 ( -7.937 0.000 1.808) 8.140 5.013 ( -8.889 0.000 -7.265) 11.480 5.013 ( -8.889 0.000 7.265) 11.480 5.066 ( 4.062 0.000 -3.460) 5.335 5.066 ( 4.062 0.000 3.460) 5.335 5.350 ( -8.916 0.000 -3.163) 9.460 5.350 ( -8.916 0.000 3.163) 9.460 5.484 ( -4.901 0.000 -7.323) 8.812 5.484 ( -4.901 0.000 7.323) 8.812 5.729 ( -8.399 0.000 -3.245) 9.004 5.729 ( -8.399 0.000 3.245) 9.004 5.995 ( 3.027 0.000 -7.148) 7.763 5.995 ( 3.027 0.000 7.148) 7.763 6.300 ( -5.196 0.000 -3.277) 6.143 6.300 ( -5.196 0.000 3.277) 6.143 6.409 ( 0.971 0.000 -0.258) 1.004 6.409 ( 0.971 0.000 0.258) 1.004 6.667 ( -1.744 0.000 -8.289) 8.471 6.667 ( -1.744 0.000 8.289) 8.471 6.819 ( -0.510 0.000 -5.960) 5.982 6.819 ( -0.510 0.000 5.960) 5.982 7.371 ( 16.677 0.000 -5.380) 17.523 7.371 ( 16.677 0.000 5.380) 17.523 7.943 ( 6.274 0.000 -1.365) 6.421 7.943 ( 6.274 0.000 1.365) 6.421 8.131 ( 5.319 0.000 -4.879) 7.218 8.131 ( 5.319 0.000 4.879) 7.218 8.230 ( 2.060 0.000 -2.503) 3.242 8.230 ( 2.060 0.000 2.503) 3.242 8.605 ( -0.091 0.000 -2.368) 2.370 8.605 ( -0.091 0.000 2.368) 2.370 9.042 ( -0.263 0.000 -3.016) 3.028 9.042 ( -0.263 0.000 3.016) 3.028 9.351 ( -0.661 0.000 -4.836) 4.881 9.351 ( -0.661 0.000 4.836) 4.881 9.620 ( 2.550 0.000 -3.005) 3.941 9.620 ( 2.550 0.000 3.005) 3.941 9.819 ( 10.087 0.000 -1.030) 10.140 9.819 ( 10.087 0.000 1.030) 10.140 10.448 ( 10.694 0.000 -5.533) 12.040 10.448 ( 10.694 0.000 5.533) 12.040 10.699 ( -2.728 0.000 -0.941) 2.886 10.699 ( -2.728 0.000 0.941) 2.886 10.967 ( 4.286 0.000 -4.730) 6.383 10.967 ( 4.286 0.000 4.730) 6.383 11.251 ( 1.635 0.000 -0.965) 1.899 11.251 ( 1.635 0.000 0.965) 1.899 12.882 ( -15.773 0.000 -0.055) 15.773 12.882 ( -15.773 0.000 0.055) 15.773 15.534 ( 39.566 0.000 -48.035) 62.232 15.534 ( 39.566 0.000 48.035) 62.232 16.076 ( 12.193 0.000 -2.127) 12.377 16.076 ( 12.193 0.000 2.127) 12.377 20.978 ( 11.122 0.000 -5.143) 12.253 20.978 ( 11.122 0.000 5.143) 12.253 21.869 ( 8.925 0.000 -12.254) 15.160 21.869 ( 8.925 0.000 12.254) 15.160 22.762 ( -5.150 0.000 -0.665) 5.193 22.762 ( -5.150 0.000 0.665) 5.193 22.946 ( -30.075 0.000 -13.966) 33.160 22.946 ( -30.075 0.000 13.966) 33.160 ======================= Grid point 168 (54/75) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.388 ( 13.097 0.000 -12.283) 17.956 1.388 ( 13.097 0.000 12.283) 17.956 1.911 ( 24.420 0.000 -9.762) 26.299 1.911 ( 24.420 0.000 9.762) 26.299 2.138 ( -5.240 0.000 -10.345) 11.596 2.138 ( -5.240 0.000 10.345) 11.596 2.450 ( 9.633 0.000 -0.788) 9.665 2.450 ( 9.633 0.000 0.788) 9.665 3.039 ( -7.860 0.000 -2.064) 8.126 3.039 ( -7.860 0.000 2.064) 8.126 3.192 ( -5.249 0.000 -1.742) 5.531 3.192 ( -5.249 0.000 1.742) 5.531 3.783 ( 5.299 0.000 -7.329) 9.044 3.783 ( 5.299 0.000 7.329) 9.044 4.016 ( 3.634 0.000 -0.213) 3.641 4.016 ( 3.634 0.000 0.213) 3.641 4.394 ( -0.878 0.000 -5.764) 5.831 4.394 ( -0.878 0.000 5.764) 5.831 4.443 ( -3.746 0.000 -10.654) 11.293 4.443 ( -3.746 0.000 10.654) 11.293 4.566 ( 1.644 0.000 -3.423) 3.797 4.566 ( 1.644 0.000 3.423) 3.797 4.663 ( -6.099 0.000 -1.138) 6.204 4.663 ( -6.099 0.000 1.138) 6.204 4.861 ( -6.013 0.000 -8.096) 10.085 4.861 ( -6.013 0.000 8.096) 10.085 5.134 ( -2.763 0.000 -1.185) 3.007 5.134 ( -2.763 0.000 1.185) 3.007 5.228 ( 0.338 0.000 -0.103) 0.354 5.228 ( 0.338 0.000 0.103) 0.354 5.387 ( -4.750 0.000 -6.055) 7.696 5.387 ( -4.750 0.000 6.055) 7.696 5.565 ( -8.314 0.000 -3.042) 8.853 5.565 ( -8.314 0.000 3.042) 8.853 5.887 ( -14.575 0.000 -0.834) 14.598 5.887 ( -14.575 0.000 0.834) 14.598 6.265 ( 4.055 0.000 -3.987) 5.687 6.265 ( 4.055 0.000 3.987) 5.687 6.436 ( 0.693 0.000 -2.720) 2.807 6.436 ( 0.693 0.000 2.720) 2.807 6.670 ( 1.573 0.000 -7.372) 7.538 6.670 ( 1.573 0.000 7.372) 7.538 6.799 ( -1.637 0.000 -6.839) 7.032 6.799 ( -1.637 0.000 6.839) 7.032 7.659 ( 12.645 0.000 -4.745) 13.506 7.659 ( 12.645 0.000 4.745) 13.506 8.018 ( 0.911 0.000 -0.129) 0.920 8.018 ( 0.911 0.000 0.129) 0.920 8.260 ( 5.091 0.000 -3.372) 6.107 8.260 ( 5.091 0.000 3.372) 6.107 8.337 ( 11.126 0.000 -4.836) 12.131 8.337 ( 11.126 0.000 4.836) 12.131 8.619 ( 1.045 0.000 -3.818) 3.958 8.619 ( 1.045 0.000 3.818) 3.959 9.015 ( -1.870 0.000 -0.631) 1.974 9.015 ( -1.870 0.000 0.631) 1.974 9.288 ( -4.578 0.000 -3.969) 6.059 9.288 ( -4.578 0.000 3.969) 6.059 9.514 ( -8.269 0.000 -4.002) 9.186 9.514 ( -8.269 0.000 4.002) 9.186 10.144 ( 15.959 0.000 -1.047) 15.993 10.144 ( 15.959 0.000 1.047) 15.993 10.528 ( -2.266 0.000 -0.354) 2.293 10.528 ( -2.266 0.000 0.354) 2.293 10.773 ( 11.158 0.000 -2.870) 11.522 10.773 ( 11.158 0.000 2.870) 11.522 11.125 ( 11.456 0.000 -1.197) 11.519 11.125 ( 11.456 0.000 1.197) 11.519 11.260 ( 0.328 0.000 -0.024) 0.328 11.260 ( 0.328 0.000 0.024) 0.328 12.513 ( -22.363 0.000 -0.290) 22.365 12.513 ( -22.363 0.000 0.290) 22.365 16.034 ( 16.283 0.000 -27.332) 31.815 16.034 ( 16.283 0.000 27.332) 31.815 16.289 ( 7.950 0.000 -23.106) 24.435 16.289 ( 7.950 0.000 23.106) 24.435 21.223 ( 13.947 0.000 -0.625) 13.961 21.223 ( 13.947 0.000 0.625) 13.961 21.985 ( 0.179 0.000 -15.134) 15.135 21.985 ( 0.179 0.000 15.134) 15.135 22.481 ( -15.211 0.000 -10.978) 18.758 22.481 ( -15.211 0.000 10.978) 18.758 22.652 ( -6.365 0.000 -1.565) 6.555 22.652 ( -6.365 0.000 1.565) 6.555 ======================= Grid point 170 (55/75) ======================= q-point: ( 0.44 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.648 ( 13.986 0.000 -6.724) 15.519 1.648 ( 13.986 0.000 6.724) 15.519 1.921 ( -13.882 0.000 -4.770) 14.678 1.921 ( -13.882 0.000 4.770) 14.678 2.351 ( 20.826 0.000 -9.404) 22.851 2.351 ( 20.826 0.000 9.404) 22.851 2.638 ( -1.092 0.000 -1.700) 2.020 2.638 ( -1.092 0.000 1.700) 2.020 2.864 ( -0.950 0.000 -2.370) 2.553 2.864 ( -0.950 0.000 2.370) 2.553 3.039 ( -10.893 0.000 -8.372) 13.738 3.039 ( -10.893 0.000 8.372) 13.738 3.939 ( 9.337 0.000 -0.978) 9.388 3.939 ( 9.337 0.000 0.978) 9.388 4.066 ( -1.576 0.000 -2.456) 2.919 4.066 ( -1.576 0.000 2.456) 2.919 4.331 ( -1.851 0.000 -5.837) 6.124 4.331 ( -1.851 0.000 5.837) 6.124 4.354 ( -4.048 0.000 -6.319) 7.504 4.354 ( -4.048 0.000 6.319) 7.504 4.638 ( 3.243 0.000 -0.833) 3.349 4.638 ( 3.243 0.000 0.833) 3.349 4.687 ( 3.200 0.000 -1.643) 3.597 4.687 ( 3.200 0.000 1.643) 3.597 4.795 ( 3.027 0.000 -6.281) 6.972 4.795 ( 3.027 0.000 6.281) 6.972 4.979 ( -10.483 0.000 -2.561) 10.791 4.979 ( -10.483 0.000 2.561) 10.791 5.307 ( 2.839 0.000 -3.302) 4.354 5.307 ( 2.839 0.000 3.302) 4.354 5.325 ( -0.779 0.000 -1.178) 1.413 5.325 ( -0.779 0.000 1.178) 1.413 5.445 ( -1.308 0.000 -4.581) 4.764 5.445 ( -1.308 0.000 4.581) 4.764 5.589 ( -13.570 0.000 -2.994) 13.896 5.589 ( -13.570 0.000 2.994) 13.896 6.361 ( 4.622 0.000 -5.939) 7.525 6.361 ( 4.622 0.000 5.939) 7.525 6.425 ( -1.907 0.000 -4.897) 5.255 6.425 ( -1.907 0.000 4.897) 5.255 6.711 ( 2.440 0.000 -7.481) 7.869 6.711 ( 2.440 0.000 7.481) 7.869 6.759 ( -2.407 0.000 -7.389) 7.771 6.759 ( -2.407 0.000 7.389) 7.771 7.858 ( 8.260 0.000 -3.376) 8.924 7.858 ( 8.260 0.000 3.376) 8.924 7.981 ( -4.414 0.000 -1.867) 4.793 7.981 ( -4.414 0.000 1.867) 4.793 8.369 ( 6.238 0.000 -2.234) 6.626 8.369 ( 6.238 0.000 2.234) 6.626 8.465 ( -1.701 0.000 -4.861) 5.150 8.465 ( -1.701 0.000 4.861) 5.150 8.719 ( 11.399 0.000 -0.823) 11.429 8.719 ( 11.399 0.000 0.823) 11.429 8.935 ( -8.334 0.000 -0.192) 8.336 8.935 ( -8.334 0.000 0.192) 8.336 9.246 ( 2.152 0.000 -0.703) 2.264 9.246 ( 2.152 0.000 0.703) 2.264 9.355 ( -7.792 0.000 -2.043) 8.055 9.355 ( -7.792 0.000 2.043) 8.055 10.360 ( 7.160 0.000 -1.251) 7.269 10.360 ( 7.160 0.000 1.251) 7.269 10.461 ( -4.109 0.000 -0.941) 4.216 10.461 ( -4.109 0.000 0.941) 4.216 11.000 ( 10.456 0.000 -1.502) 10.563 11.000 ( 10.456 0.000 1.502) 10.563 11.156 ( -5.665 0.000 -1.408) 5.837 11.156 ( -5.665 0.000 1.408) 5.837 11.530 ( 24.265 0.000 -1.226) 24.296 11.530 ( 24.265 0.000 1.226) 24.296 12.036 ( -26.583 0.000 -0.565) 26.589 12.036 ( -26.583 0.000 0.565) 26.589 16.260 ( 8.084 0.000 -22.403) 23.817 16.260 ( 8.084 0.000 22.403) 23.817 16.352 ( -1.200 0.000 -25.855) 25.882 16.352 ( -1.200 0.000 25.855) 25.882 21.506 ( 15.398 0.000 -8.407) 17.544 21.506 ( 15.398 0.000 8.407) 17.544 21.808 ( -15.152 0.000 -15.638) 21.774 21.808 ( -15.152 0.000 15.638) 21.774 22.412 ( 4.220 0.000 -4.274) 6.006 22.412 ( 4.220 0.000 4.274) 6.006 22.526 ( -6.629 0.000 -2.674) 7.148 22.526 ( -6.629 0.000 2.674) 7.148 ======================= Grid point 180 (56/75) ======================= q-point: ( 0.00 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.037 ( 0.000 18.006 -15.376) 23.678 1.037 ( 0.000 18.006 15.376) 23.678 1.101 ( 0.000 19.656 -14.950) 24.695 1.101 ( 0.000 19.656 14.950) 24.695 1.694 ( 0.000 10.136 -23.062) 25.191 1.694 ( 0.000 10.136 23.062) 25.191 2.548 ( 0.000 6.861 -17.879) 19.150 2.548 ( 0.000 6.861 17.879) 19.150 2.935 ( 0.000 -19.321 -2.883) 19.535 2.935 ( 0.000 -19.321 2.883) 19.535 3.440 ( 0.000 -3.472 -10.024) 10.608 3.440 ( 0.000 -3.472 10.024) 10.608 3.561 ( 0.000 -3.304 -8.479) 9.100 3.561 ( 0.000 -3.304 8.479) 9.100 4.170 ( 0.000 -2.068 -3.324) 3.915 4.170 ( 0.000 -2.068 3.324) 3.915 4.262 ( 0.000 4.442 -9.071) 10.100 4.262 ( 0.000 4.442 9.071) 10.100 4.500 ( 0.000 2.826 -5.577) 6.252 4.500 ( 0.000 2.826 5.577) 6.252 4.657 ( 0.000 -12.842 -1.693) 12.953 4.657 ( 0.000 -12.842 1.693) 12.953 4.883 ( 0.000 -5.472 -14.522) 15.519 4.883 ( 0.000 -5.472 14.522) 15.519 5.266 ( 0.000 0.217 -0.605) 0.643 5.266 ( 0.000 0.217 0.605) 0.643 5.313 ( 0.000 -2.037 -4.698) 5.120 5.313 ( 0.000 -2.037 4.698) 5.120 5.472 ( 0.000 1.670 -2.294) 2.837 5.472 ( 0.000 1.670 2.294) 2.837 5.829 ( 0.000 3.916 -2.437) 4.612 5.829 ( 0.000 3.916 2.437) 4.612 5.832 ( 0.000 -1.079 -7.893) 7.967 5.832 ( 0.000 -1.079 7.893) 7.967 5.991 ( 0.000 4.564 -2.841) 5.376 5.991 ( 0.000 4.564 2.841) 5.376 6.271 ( 0.000 -2.287 -7.683) 8.016 6.271 ( 0.000 -2.287 7.683) 8.016 6.389 ( 0.000 -0.284 -4.451) 4.460 6.389 ( 0.000 -0.284 4.451) 4.460 6.720 ( 0.000 -1.647 -1.631) 2.318 6.720 ( 0.000 -1.647 1.631) 2.318 6.801 ( 0.000 -1.497 -7.288) 7.440 6.801 ( 0.000 -1.497 7.288) 7.440 7.026 ( 0.000 6.125 -4.018) 7.325 7.026 ( 0.000 6.125 4.018) 7.325 7.734 ( 0.000 0.491 -2.611) 2.657 7.734 ( 0.000 0.491 2.611) 2.657 8.144 ( 0.000 -3.606 -3.618) 5.108 8.144 ( 0.000 -3.606 3.618) 5.108 8.530 ( 0.000 21.888 -0.874) 21.905 8.530 ( 0.000 21.888 0.874) 21.905 8.775 ( 0.000 -1.515 -8.044) 8.186 8.775 ( 0.000 -1.515 8.044) 8.186 8.822 ( 0.000 1.309 -3.118) 3.382 8.822 ( 0.000 1.309 3.118) 3.382 9.011 ( 0.000 4.234 -2.564) 4.950 9.011 ( 0.000 4.234 2.564) 4.950 9.662 ( 0.000 12.933 -6.510) 14.479 9.662 ( 0.000 12.933 6.510) 14.479 9.725 ( 0.000 -5.106 -2.263) 5.585 9.725 ( 0.000 -5.106 2.263) 5.585 10.083 ( 0.000 2.902 -3.313) 4.405 10.083 ( 0.000 2.902 3.313) 4.405 10.713 ( 0.000 -1.952 -1.862) 2.698 10.713 ( 0.000 -1.952 1.862) 2.698 11.011 ( 0.000 -3.564 -5.997) 6.976 11.011 ( 0.000 -3.564 5.997) 6.976 11.092 ( 0.000 -3.613 -1.649) 3.971 11.092 ( 0.000 -3.613 1.649) 3.971 13.521 ( 0.000 -10.489 -0.375) 10.495 13.521 ( 0.000 -10.489 0.375) 10.495 14.419 ( 0.000 82.384 -49.376) 96.047 14.419 ( 0.000 82.384 49.376) 96.047 15.874 ( 0.000 6.232 -15.116) 16.350 15.874 ( 0.000 6.232 15.116) 16.350 20.819 ( 0.000 6.062 -9.797) 11.521 20.819 ( 0.000 6.062 9.797) 11.521 21.696 ( 0.000 6.127 -11.039) 12.626 21.696 ( 0.000 6.127 11.039) 12.626 22.833 ( 0.000 -3.325 -0.194) 3.331 22.833 ( 0.000 -3.325 0.194) 3.331 23.479 ( 0.000 -32.113 -8.461) 33.209 23.479 ( 0.000 -32.113 8.461) 33.209 ======================= Grid point 182 (57/75) ======================= q-point: ( 0.11 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.039 ( 2.888 13.861 -12.183) 18.679 1.039 ( 2.888 13.861 12.183) 18.679 1.179 ( 8.123 10.281 -17.674) 22.002 1.179 ( 8.123 10.281 17.674) 22.002 1.888 ( 17.156 15.754 -16.084) 28.306 1.888 ( 17.156 15.754 16.084) 28.306 2.555 ( 0.115 6.682 -12.257) 13.960 2.555 ( 0.115 6.682 12.257) 13.960 2.923 ( -0.440 -16.105 -2.251) 16.268 2.923 ( -0.440 -16.105 2.251) 16.268 3.376 ( -4.622 -3.601 -7.716) 9.689 3.376 ( -4.622 -3.601 7.716) 9.689 3.591 ( 1.100 -4.687 -6.276) 7.910 3.591 ( 1.100 -4.687 6.276) 7.910 4.148 ( -1.936 -1.126 -1.897) 2.936 4.148 ( -1.936 -1.126 1.897) 2.936 4.220 ( -2.785 0.121 -7.204) 7.725 4.220 ( -2.785 0.121 7.204) 7.725 4.530 ( 1.959 1.753 -3.665) 4.510 4.530 ( 1.959 1.753 3.665) 4.510 4.668 ( -0.558 -9.708 -1.993) 9.926 4.668 ( -0.558 -9.708 1.993) 9.926 4.868 ( -1.726 -4.046 -12.324) 13.086 4.868 ( -1.726 -4.046 12.324) 13.086 5.118 ( -8.892 1.857 -3.835) 9.861 5.118 ( -8.892 1.857 3.835) 9.861 5.239 ( -7.326 1.116 -5.051) 8.968 5.239 ( -7.326 1.116 5.051) 8.968 5.494 ( -1.876 -0.501 -2.523) 3.183 5.494 ( -1.876 -0.501 2.523) 3.183 5.632 ( -10.827 1.967 -3.149) 11.446 5.632 ( -10.827 1.967 3.149) 11.446 5.898 ( -1.492 1.379 -5.736) 6.086 5.898 ( -1.492 1.379 5.736) 6.086 5.970 ( -0.102 5.749 -4.423) 7.254 5.970 ( -0.102 5.749 4.423) 7.254 6.259 ( 1.797 -2.003 -3.915) 4.750 6.259 ( 1.797 -2.003 3.915) 4.750 6.481 ( 3.273 3.672 -3.878) 6.263 6.481 ( 3.273 3.672 3.878) 6.263 6.657 ( -3.302 -4.591 -4.792) 7.413 6.657 ( -3.302 -4.591 4.792) 7.413 6.893 ( 3.745 2.502 -2.125) 4.980 6.893 ( 3.745 2.502 2.125) 4.980 7.044 ( 5.813 0.580 -2.303) 6.280 7.044 ( 5.813 0.580 2.303) 6.280 7.788 ( 5.534 -0.059 -1.948) 5.867 7.788 ( 5.534 -0.059 1.948) 5.867 8.136 ( -0.960 -3.872 -3.134) 5.074 8.136 ( -0.960 -3.872 3.134) 5.074 8.348 ( -8.094 14.502 -4.335) 17.164 8.348 ( -8.094 14.502 4.335) 17.164 8.710 ( -3.772 3.268 -3.834) 6.294 8.710 ( -3.772 3.268 3.834) 6.294 8.962 ( 6.895 -0.201 -0.841) 6.949 8.962 ( 6.895 -0.201 0.841) 6.949 9.185 ( 10.312 0.178 -2.608) 10.638 9.185 ( 10.312 0.178 2.608) 10.638 9.676 ( 4.997 12.012 -2.882) 13.325 9.676 ( 4.997 12.012 2.882) 13.325 9.796 ( 0.329 -1.180 -3.522) 3.729 9.796 ( 0.329 -1.180 3.522) 3.729 10.183 ( 11.673 0.240 -4.715) 12.592 10.183 ( 11.673 0.240 4.715) 12.592 10.703 ( -1.339 -2.039 -1.308) 2.768 10.703 ( -1.339 -2.039 1.308) 2.768 10.963 ( -1.473 -0.385 -5.060) 5.284 10.963 ( -1.473 -0.385 5.060) 5.284 11.161 ( 4.550 -3.169 -1.003) 5.635 11.161 ( 4.550 -3.169 1.003) 5.635 13.408 ( -9.862 8.237 -0.828) 12.876 13.408 ( -9.862 8.237 0.828) 12.876 14.919 ( 40.989 42.884 -56.301) 81.786 14.919 ( 40.989 42.884 56.301) 81.786 15.942 ( 6.774 5.667 -12.157) 15.027 15.942 ( 6.774 5.667 12.157) 15.027 20.870 ( 5.289 5.497 -9.060) 11.844 20.870 ( 5.289 5.497 9.060) 11.844 21.757 ( 5.890 4.916 -11.133) 13.520 21.757 ( 5.890 4.916 11.133) 13.520 22.804 ( -2.920 -3.387 -0.029) 4.472 22.804 ( -2.920 -3.387 0.029) 4.472 23.239 ( -22.046 -25.626 -12.670) 36.100 23.239 ( -22.046 -25.626 12.670) 36.100 ======================= Grid point 184 (58/75) ======================= q-point: ( 0.22 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.192 ( 11.929 5.158 -14.673) 19.601 1.192 ( 11.929 5.158 14.673) 19.601 1.405 ( 15.250 1.320 -11.950) 19.419 1.405 ( 15.250 1.320 11.950) 19.419 2.248 ( 17.466 19.199 -11.190) 28.265 2.248 ( 17.466 19.199 11.190) 28.265 2.508 ( -4.634 4.619 -1.549) 6.724 2.508 ( -4.634 4.619 1.549) 6.724 2.959 ( 3.551 -9.297 -4.193) 10.799 2.959 ( 3.551 -9.297 4.193) 10.799 3.290 ( -3.840 -2.916 -7.890) 9.246 3.290 ( -3.840 -2.916 7.890) 9.246 3.590 ( -0.545 -6.719 -4.542) 8.129 3.590 ( -0.545 -6.719 4.542) 8.129 4.087 ( -3.404 2.293 -2.233) 4.673 4.087 ( -3.404 2.293 2.233) 4.673 4.222 ( 2.517 -8.393 -3.698) 9.511 4.222 ( 2.517 -8.393 3.698) 9.511 4.533 ( -3.700 0.126 -3.686) 5.225 4.533 ( -3.700 0.126 3.686) 5.225 4.606 ( -2.794 -0.984 -2.864) 4.121 4.606 ( -2.794 -0.984 2.864) 4.121 4.807 ( -4.720 -2.154 -4.651) 6.968 4.807 ( -4.720 -2.154 4.651) 6.968 4.998 ( -7.531 -1.329 -4.282) 8.764 4.998 ( -7.531 -1.329 4.282) 8.764 5.102 ( -2.589 2.920 -2.134) 4.448 5.102 ( -2.589 2.920 2.134) 4.448 5.367 ( -8.680 0.498 -1.874) 8.894 5.367 ( -8.680 0.498 1.874) 8.894 5.485 ( -5.384 0.409 -4.905) 7.294 5.485 ( -5.384 0.409 4.905) 7.294 5.806 ( -6.521 6.043 -3.965) 9.735 5.806 ( -6.521 6.043 3.965) 9.735 6.006 ( 1.024 1.346 -5.780) 6.022 6.006 ( 1.024 1.346 5.780) 6.022 6.272 ( -1.921 -1.355 -2.120) 3.166 6.272 ( -1.921 -1.355 2.120) 3.166 6.452 ( -2.951 2.145 -0.414) 3.671 6.452 ( -2.951 2.145 0.414) 3.671 6.657 ( 2.310 0.327 -6.339) 6.755 6.657 ( 2.310 0.327 6.339) 6.755 6.887 ( -1.858 5.656 -6.796) 9.035 6.887 ( -1.858 5.656 6.796) 9.035 7.278 ( 14.901 -7.066 -6.649) 17.781 7.278 ( 14.901 -7.066 6.649) 17.781 7.928 ( 7.610 -1.434 -0.638) 7.770 7.928 ( 7.610 -1.434 0.638) 7.770 8.126 ( 1.477 -1.766 -3.367) 4.079 8.126 ( 1.477 -1.766 3.367) 4.079 8.295 ( 1.423 6.913 -5.642) 9.035 8.295 ( 1.423 6.913 5.642) 9.035 8.653 ( -2.394 1.934 -3.893) 4.963 8.653 ( -2.394 1.934 3.893) 4.963 9.031 ( 0.999 -0.370 -1.301) 1.681 9.031 ( 0.999 -0.370 1.301) 1.681 9.290 ( 0.434 -2.360 -3.304) 4.083 9.290 ( 0.434 -2.360 3.304) 4.083 9.707 ( -7.117 2.055 -4.155) 8.494 9.707 ( -7.117 2.055 4.155) 8.494 9.902 ( 16.357 9.712 -0.965) 19.048 9.902 ( 16.357 9.712 0.965) 19.048 10.452 ( 13.797 0.638 -4.099) 14.407 10.452 ( 13.797 0.638 4.099) 14.407 10.662 ( -1.957 -0.934 -1.284) 2.519 10.662 ( -1.957 -0.934 1.284) 2.520 11.008 ( 6.443 4.078 -3.303) 8.310 11.008 ( 6.443 4.078 3.303) 8.310 11.238 ( 3.297 -0.883 -1.343) 3.668 11.238 ( 3.297 -0.883 1.343) 3.668 13.159 ( -16.104 18.478 -1.254) 24.543 13.159 ( -16.104 18.478 1.254) 24.543 15.637 ( 29.353 9.840 -49.628) 58.492 15.637 ( 29.353 9.840 49.628) 58.492 16.113 ( 10.145 3.406 -2.631) 11.020 16.113 ( 10.145 3.406 2.631) 11.020 21.016 ( 9.635 3.540 -6.041) 11.910 21.016 ( 9.635 3.540 6.041) 11.910 21.893 ( 7.198 2.161 -11.632) 13.848 21.893 ( 7.198 2.161 11.632) 13.848 22.718 ( -8.256 -5.829 -2.771) 10.479 22.718 ( -8.256 -5.829 2.771) 10.479 22.770 ( -21.373 -13.129 -14.179) 28.813 22.770 ( -21.373 -13.128 14.179) 28.813 ======================= Grid point 186 (59/75) ======================= q-point: ( 0.33 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.444 ( 13.506 5.064 -10.049) 17.579 1.444 ( 13.506 5.064 10.049) 17.579 1.750 ( 19.311 -6.622 -10.126) 22.788 1.750 ( 19.311 -6.622 10.126) 22.788 2.279 ( -9.717 5.249 -1.836) 11.195 2.279 ( -9.717 5.249 1.836) 11.195 2.643 ( 14.200 16.920 -4.169) 22.479 2.643 ( 14.200 16.920 4.169) 22.479 2.926 ( -8.093 -8.431 -2.689) 11.992 2.926 ( -8.093 -8.431 2.689) 11.992 3.270 ( 0.222 5.052 -2.300) 5.555 3.270 ( 0.222 5.052 2.300) 5.555 3.617 ( 5.269 -10.038 -5.932) 12.795 3.617 ( 5.269 -10.038 5.932) 12.795 4.044 ( -1.504 -1.475 -0.617) 2.196 4.044 ( -1.504 -1.475 0.617) 2.196 4.275 ( 1.877 -9.485 -5.654) 11.200 4.275 ( 1.877 -9.485 5.654) 11.200 4.418 ( -5.610 0.091 -6.208) 8.368 4.418 ( -5.610 0.091 6.208) 8.368 4.609 ( 1.985 2.797 -2.447) 4.214 4.609 ( 1.985 2.797 2.447) 4.214 4.708 ( -3.893 -0.450 -5.208) 6.518 4.708 ( -3.893 -0.450 5.208) 6.518 4.840 ( -6.333 0.729 -6.013) 8.763 4.840 ( -6.333 0.729 6.013) 8.763 5.091 ( -3.602 -5.121 -2.384) 6.699 5.091 ( -3.602 -5.121 2.384) 6.699 5.247 ( -1.221 2.510 -2.966) 4.073 5.247 ( -1.221 2.510 2.966) 4.073 5.398 ( -3.464 1.381 -5.831) 6.922 5.398 ( -3.464 1.381 5.831) 6.922 5.665 ( -7.722 8.091 -3.044) 11.592 5.665 ( -7.722 8.091 3.044) 11.592 5.881 ( -13.661 -0.028 -3.267) 14.046 5.881 ( -13.661 -0.028 3.267) 14.046 6.277 ( 3.965 0.863 -3.821) 5.574 6.277 ( 3.965 0.863 3.821) 5.574 6.435 ( -0.031 -0.384 -1.609) 1.654 6.435 ( -0.031 -0.384 1.609) 1.654 6.706 ( 2.550 3.477 -6.421) 7.734 6.706 ( 2.550 3.477 6.421) 7.734 6.847 ( -2.280 4.381 -7.824) 9.253 6.847 ( -2.280 4.381 7.824) 9.253 7.551 ( 12.833 -8.465 -7.009) 16.896 7.551 ( 12.833 -8.465 7.009) 16.896 7.993 ( -1.123 -3.481 -2.823) 4.621 7.993 ( -1.123 -3.481 2.823) 4.621 8.249 ( 9.312 0.412 -1.984) 9.530 8.249 ( 9.312 0.412 1.984) 9.530 8.373 ( 6.635 2.198 -5.420) 8.845 8.373 ( 6.635 2.198 5.420) 8.845 8.612 ( -1.611 -1.592 -3.519) 4.185 8.612 ( -1.611 -1.592 3.519) 4.185 9.022 ( -2.202 0.208 -0.890) 2.384 9.022 ( -2.202 0.208 0.890) 2.384 9.246 ( -3.113 -2.328 -2.419) 4.578 9.246 ( -3.113 -2.328 2.419) 4.578 9.548 ( -8.827 1.747 -3.472) 9.645 9.548 ( -8.827 1.747 3.472) 9.645 10.211 ( 13.498 5.696 -0.581) 14.662 10.211 ( 13.498 5.696 0.581) 14.662 10.564 ( -2.065 3.103 -1.286) 3.943 10.564 ( -2.065 3.103 1.286) 3.943 10.769 ( 12.699 0.320 -2.218) 12.895 10.769 ( 12.699 0.320 2.218) 12.895 11.171 ( 5.258 2.292 -1.190) 5.858 11.171 ( 5.258 2.292 1.190) 5.858 11.337 ( 12.539 10.343 -2.828) 16.498 11.337 ( 12.539 10.343 2.828) 16.498 12.786 ( -22.558 21.934 -1.363) 31.493 12.786 ( -22.558 21.934 1.363) 31.493 16.043 ( 14.587 0.777 -29.408) 32.837 16.043 ( 14.587 0.777 29.408) 32.837 16.282 ( 6.157 -0.448 -18.343) 19.354 16.282 ( 6.157 -0.448 18.343) 19.354 21.230 ( 12.265 0.693 -0.102) 12.285 21.230 ( 12.265 0.693 0.102) 12.285 21.966 ( -2.766 -2.041 -15.477) 15.854 21.966 ( -2.766 -2.041 15.477) 15.854 22.391 ( -10.453 -7.463 -10.004) 16.280 22.391 ( -10.453 -7.463 10.004) 16.280 22.617 ( -6.340 -3.228 -1.459) 7.263 22.617 ( -6.340 -3.228 1.459) 7.263 ======================= Grid point 188 (60/75) ======================= q-point: ( 0.44 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.706 ( 13.617 5.529 -5.178) 15.582 1.706 ( 13.617 5.529 5.178) 15.582 1.941 ( -7.782 2.397 -5.171) 9.646 1.941 ( -7.782 2.397 5.171) 9.646 2.251 ( 15.168 -6.485 -6.307) 17.661 2.251 ( 15.168 -6.485 6.307) 17.661 2.597 ( -16.864 -7.394 -6.524) 19.536 2.597 ( -16.864 -7.394 6.524) 19.536 2.978 ( 12.402 13.230 -7.347) 19.566 2.978 ( 12.402 13.230 7.347) 19.566 3.189 ( -8.514 11.095 -7.434) 15.838 3.189 ( -8.514 11.095 7.434) 15.838 3.798 ( 11.317 -10.370 -1.653) 15.438 3.798 ( 11.317 -10.370 1.653) 15.438 3.980 ( -6.409 -7.638 -1.641) 10.105 3.980 ( -6.409 -7.638 1.641) 10.105 4.287 ( 0.641 -4.244 -5.810) 7.223 4.287 ( 0.641 -4.244 5.810) 7.223 4.329 ( -3.688 -1.433 -5.603) 6.859 4.329 ( -3.688 -1.433 5.603) 6.859 4.672 ( 3.392 1.725 -4.969) 6.259 4.672 ( 3.392 1.725 4.969) 6.259 4.718 ( 1.747 -0.560 -5.749) 6.035 4.718 ( 1.747 -0.560 5.749) 6.035 4.774 ( 2.490 -0.468 -3.796) 4.564 4.774 ( 2.490 -0.468 3.796) 4.564 4.941 ( -9.907 -4.470 -1.287) 10.944 4.941 ( -9.907 -4.470 1.287) 10.944 5.305 ( 4.516 0.403 -3.537) 5.750 5.305 ( 4.516 0.403 3.537) 5.750 5.358 ( -1.033 3.142 -4.764) 5.800 5.358 ( -1.033 3.142 4.764) 5.800 5.538 ( -3.809 7.871 -4.564) 9.863 5.538 ( -3.809 7.871 4.564) 9.863 5.612 ( -11.301 3.258 -4.466) 12.581 5.612 ( -11.301 3.258 4.466) 12.581 6.365 ( 4.168 0.125 -5.194) 6.660 6.365 ( 4.168 0.125 5.194) 6.660 6.422 ( -1.663 -0.427 -3.845) 4.211 6.422 ( -1.663 -0.427 3.845) 4.211 6.754 ( 2.438 3.882 -7.280) 8.603 6.754 ( 2.438 3.882 7.280) 8.603 6.801 ( -2.480 3.868 -7.858) 9.103 6.801 ( -2.480 3.868 7.858) 9.103 7.767 ( 9.635 -7.535 -6.224) 13.724 7.767 ( 9.635 -7.535 6.224) 13.724 7.920 ( -6.072 -5.490 -4.658) 9.418 7.920 ( -6.072 -5.490 4.658) 9.418 8.389 ( 5.519 1.483 -1.430) 5.891 8.389 ( 5.519 1.483 1.430) 5.891 8.466 ( -1.178 0.034 -3.628) 3.815 8.466 ( -1.178 0.034 3.628) 3.815 8.677 ( 10.644 -3.830 -0.937) 11.351 8.677 ( 10.644 -3.830 0.937) 11.351 8.902 ( -10.344 -3.100 -0.520) 10.811 8.902 ( -10.344 -3.100 0.520) 10.811 9.252 ( 4.273 0.638 -0.894) 4.412 9.252 ( 4.273 0.638 0.894) 4.412 9.380 ( -8.226 1.510 -2.308) 8.676 9.380 ( -8.226 1.510 2.308) 8.676 10.402 ( 6.946 4.020 -0.485) 8.040 10.402 ( 6.946 4.020 0.485) 8.040 10.503 ( -4.017 3.971 -0.892) 5.719 10.503 ( -4.017 3.971 0.892) 5.719 10.996 ( 10.045 -0.145 -1.379) 10.141 10.996 ( 10.045 -0.145 1.379) 10.141 11.146 ( -5.324 -0.488 -1.320) 5.507 11.146 ( -5.324 -0.488 1.320) 5.507 11.761 ( 27.313 20.684 -1.874) 34.313 11.761 ( 27.313 20.684 1.874) 34.313 12.301 ( -27.441 22.702 -1.469) 35.645 12.301 ( -27.441 22.702 1.469) 35.645 16.249 ( 7.311 -1.214 -22.273) 23.474 16.249 ( 7.311 -1.214 22.273) 23.474 16.330 ( -1.085 -1.905 -22.612) 22.718 16.330 ( -1.085 -1.905 22.612) 22.718 21.483 ( 13.979 -2.068 -7.668) 16.078 21.483 ( 13.979 -2.068 7.668) 16.078 21.763 ( -14.612 -4.137 -15.003) 21.347 21.763 ( -14.612 -4.137 15.003) 21.347 22.375 ( 4.884 -3.098 -4.012) 7.039 22.375 ( 4.884 -3.098 4.012) 7.039 22.492 ( -6.555 -3.064 -2.578) 7.681 22.492 ( -6.555 -3.064 2.578) 7.681 ======================= Grid point 198 (61/75) ======================= q-point: ( 0.00 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.328 ( 0.000 9.001 -19.399) 21.386 1.328 ( 0.000 9.001 19.399) 21.386 1.561 ( 0.000 21.632 -12.387) 24.927 1.561 ( 0.000 21.632 12.387) 24.927 2.057 ( 0.000 22.551 -7.737) 23.841 2.057 ( 0.000 22.551 7.737) 23.841 2.490 ( 0.000 -20.542 -5.045) 21.152 2.490 ( 0.000 -20.542 5.045) 21.152 2.712 ( 0.000 6.937 -10.931) 12.946 2.712 ( 0.000 6.937 10.931) 12.946 3.353 ( 0.000 -4.919 -5.313) 7.241 3.353 ( 0.000 -4.919 5.313) 7.241 3.472 ( 0.000 -3.264 -6.751) 7.498 3.472 ( 0.000 -3.264 6.751) 7.498 4.148 ( 0.000 -0.463 -1.282) 1.363 4.148 ( 0.000 -0.463 1.282) 1.363 4.255 ( 0.000 -4.790 -14.576) 15.343 4.255 ( 0.000 -4.790 14.576) 15.343 4.438 ( 0.000 -9.502 -3.936) 10.285 4.438 ( 0.000 -9.502 3.936) 10.285 4.464 ( 0.000 -4.790 -3.197) 5.759 4.464 ( 0.000 -4.790 3.197) 5.759 4.868 ( 0.000 3.547 -11.901) 12.418 4.868 ( 0.000 3.547 11.901) 12.418 5.215 ( 0.000 -2.985 -4.553) 5.444 5.215 ( 0.000 -2.985 4.553) 5.444 5.239 ( 0.000 -4.972 -4.490) 6.700 5.239 ( 0.000 -4.972 4.490) 6.700 5.540 ( 0.000 4.733 -3.546) 5.914 5.540 ( 0.000 4.733 3.546) 5.914 5.824 ( 0.000 -0.175 -8.441) 8.443 5.824 ( 0.000 -0.175 8.441) 8.443 5.924 ( 0.000 5.077 -0.546) 5.106 5.924 ( 0.000 5.077 0.546) 5.106 6.114 ( 0.000 5.689 -4.526) 7.269 6.114 ( 0.000 5.689 4.526) 7.269 6.294 ( 0.000 2.657 -2.740) 3.817 6.294 ( 0.000 2.657 2.740) 3.817 6.375 ( 0.000 -1.189 -6.356) 6.466 6.375 ( 0.000 -1.189 6.356) 6.466 6.699 ( 0.000 0.074 -1.217) 1.219 6.699 ( 0.000 0.074 1.217) 1.219 6.768 ( 0.000 -1.486 -7.881) 8.020 6.768 ( 0.000 -1.486 7.881) 8.020 7.159 ( 0.000 7.291 -8.303) 11.050 7.159 ( 0.000 7.291 8.303) 11.050 7.801 ( 0.000 4.626 -1.373) 4.825 7.801 ( 0.000 4.626 1.373) 4.825 8.032 ( 0.000 -6.989 -3.233) 7.701 8.032 ( 0.000 -6.989 3.233) 7.701 8.639 ( 0.000 -10.214 -9.669) 14.065 8.639 ( 0.000 -10.214 9.669) 14.065 8.888 ( 0.000 10.984 -4.036) 11.702 8.888 ( 0.000 10.984 4.036) 11.702 8.904 ( 0.000 4.500 -4.727) 6.527 8.904 ( 0.000 4.500 4.727) 6.527 9.169 ( 0.000 11.815 -3.193) 12.239 9.169 ( 0.000 11.815 3.193) 12.239 9.663 ( 0.000 0.241 -1.866) 1.881 9.663 ( 0.000 0.241 1.866) 1.881 9.976 ( 0.000 13.282 -5.522) 14.384 9.976 ( 0.000 13.282 5.522) 14.384 10.117 ( 0.000 -0.086 -3.006) 3.008 10.117 ( 0.000 -0.086 3.006) 3.008 10.714 ( 0.000 2.287 -0.961) 2.481 10.714 ( 0.000 2.287 0.961) 2.481 10.985 ( 0.000 -6.208 -1.586) 6.407 10.985 ( 0.000 -6.208 1.586) 6.407 10.999 ( 0.000 4.936 -3.980) 6.341 10.999 ( 0.000 4.936 3.980) 6.341 13.196 ( 0.000 -20.102 -0.680) 20.114 13.196 ( 0.000 -20.102 0.680) 20.114 15.794 ( 0.000 43.762 -66.935) 79.971 15.794 ( 0.000 43.762 66.935) 79.971 16.049 ( 0.000 9.779 -21.801) 23.893 16.049 ( 0.000 9.779 21.801) 23.893 21.003 ( 0.000 11.152 -14.167) 18.030 21.003 ( 0.000 11.152 14.167) 18.030 21.862 ( 0.000 8.493 -9.439) 12.698 21.862 ( 0.000 8.493 9.439) 12.698 22.734 ( 0.000 -5.915 -0.781) 5.966 22.734 ( 0.000 -5.915 0.781) 5.966 22.787 ( 0.000 -29.947 -21.118) 36.644 22.787 ( 0.000 -29.947 21.118) 36.644 ======================= Grid point 200 (62/75) ======================= q-point: ( 0.11 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 109 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.338 ( -0.236 7.655 -17.195) 18.823 1.338 ( -0.236 7.655 17.195) 18.823 1.465 ( -2.703 21.430 -8.805) 23.325 1.465 ( -2.703 21.430 8.805) 23.325 2.271 ( 15.164 12.536 -5.442) 20.414 2.271 ( 15.164 12.536 5.442) 20.414 2.520 ( 4.561 -9.274 -4.442) 11.248 2.520 ( 4.561 -9.274 4.442) 11.248 2.752 ( 3.277 4.371 -8.540) 10.138 2.752 ( 3.277 4.371 8.540) 10.138 3.285 ( -5.053 -3.416 -4.688) 7.693 3.285 ( -5.053 -3.416 4.688) 7.693 3.500 ( 1.514 -3.489 -3.821) 5.391 3.500 ( 1.514 -3.489 3.821) 5.391 4.101 ( -3.295 -2.843 -0.379) 4.369 4.101 ( -3.295 -2.843 0.379) 4.369 4.178 ( -5.999 -3.465 -8.323) 10.829 4.178 ( -5.999 -3.465 8.323) 10.829 4.458 ( 0.650 -11.408 -6.813) 13.304 4.458 ( 0.650 -11.408 6.813) 13.304 4.495 ( 2.145 -3.232 -2.669) 4.709 4.495 ( 2.145 -3.232 2.669) 4.709 4.898 ( 2.026 4.041 -9.580) 10.593 4.898 ( 2.026 4.041 9.580) 10.593 5.116 ( -8.637 -0.778 -4.546) 9.791 5.116 ( -8.637 -0.778 4.546) 9.791 5.245 ( -1.195 -0.868 -3.599) 3.890 5.245 ( -1.195 -0.868 3.599) 3.890 5.485 ( -4.586 1.105 -3.566) 5.913 5.485 ( -4.586 1.105 3.566) 5.913 5.666 ( -11.013 1.089 -5.423) 12.325 5.666 ( -11.013 1.089 5.423) 12.325 5.948 ( -1.668 3.086 -2.184) 4.133 5.948 ( -1.668 3.086 2.184) 4.133 6.113 ( -0.539 6.366 -3.181) 7.136 6.113 ( -0.539 6.366 3.181) 7.136 6.239 ( 0.476 0.084 -1.886) 1.947 6.239 ( 0.476 0.084 1.886) 1.947 6.521 ( 4.453 -4.268 -4.649) 7.724 6.521 ( 4.453 -4.268 4.649) 7.724 6.606 ( -1.792 4.125 -2.869) 5.335 6.606 ( -1.792 4.125 2.869) 5.335 6.894 ( 9.004 -1.386 -4.931) 10.359 6.894 ( 9.004 -1.386 4.931) 10.359 7.135 ( -2.319 7.393 -7.948) 11.100 7.135 ( -2.319 7.393 7.948) 11.100 7.830 ( 3.076 3.242 -1.312) 4.657 7.830 ( 3.076 3.242 1.312) 4.657 8.026 ( -0.035 -6.346 -2.722) 6.906 8.026 ( -0.035 -6.346 2.722) 6.906 8.521 ( -8.495 -2.483 -5.258) 10.294 8.521 ( -8.495 -2.483 5.258) 10.294 8.761 ( -5.694 4.840 -1.303) 7.586 8.761 ( -5.694 4.840 1.303) 7.586 8.996 ( 3.259 2.460 -2.961) 5.044 8.996 ( 3.259 2.460 2.961) 5.044 9.272 ( 5.644 8.257 -1.448) 10.106 9.272 ( 5.644 8.257 1.448) 10.106 9.725 ( 3.969 0.067 -0.515) 4.003 9.725 ( 3.969 0.067 0.515) 4.003 9.990 ( 1.732 9.859 -3.617) 10.643 9.990 ( 1.732 9.859 3.617) 10.643 10.211 ( 10.581 1.829 -2.634) 11.056 10.211 ( 10.581 1.829 2.634) 11.056 10.708 ( -0.517 2.363 -0.777) 2.540 10.708 ( -0.517 2.363 0.777) 2.540 10.994 ( 3.984 2.066 -0.451) 4.511 10.994 ( 3.984 2.066 0.451) 4.511 11.103 ( 7.828 2.290 -1.937) 8.383 11.103 ( 7.828 2.290 1.937) 8.383 13.289 ( 7.313 -15.806 -0.361) 17.420 13.289 ( 7.313 -15.806 0.361) 17.420 15.819 ( 3.064 33.626 -58.365) 67.428 15.819 ( 3.064 33.626 58.365) 67.428 16.104 ( 5.000 9.380 -14.636) 18.088 16.104 ( 5.000 9.380 14.636) 18.088 21.034 ( 3.226 9.880 -12.812) 16.498 21.034 ( 3.226 9.880 12.812) 16.498 21.890 ( 2.669 6.649 -9.667) 12.033 21.890 ( 2.669 6.649 9.667) 12.033 22.651 ( -11.127 -22.767 -17.136) 30.591 22.651 ( -11.127 -22.767 17.136) 30.591 22.716 ( -3.619 -8.809 -3.120) 10.022 22.716 ( -3.619 -8.810 3.120) 10.022 ======================= Grid point 202 (63/75) ======================= q-point: ( 0.22 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 109 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.365 ( 6.152 9.961 -8.992) 14.762 1.365 ( 6.152 9.961 8.992) 14.762 1.536 ( 7.756 11.257 -7.281) 15.488 1.536 ( 7.756 11.257 7.281) 15.488 2.421 ( 0.346 -8.285 -2.416) 8.637 2.421 ( 0.346 -8.285 2.416) 8.637 2.749 ( 16.514 19.164 -2.371) 25.408 2.749 ( 16.514 19.164 2.371) 25.408 2.789 ( -0.426 -6.145 -4.703) 7.749 2.789 ( -0.426 -6.145 4.703) 7.749 3.223 ( 0.077 0.128 -11.401) 11.402 3.223 ( 0.077 0.128 11.401) 11.402 3.515 ( 0.249 -1.471 -1.642) 2.219 3.515 ( 0.249 -1.471 1.642) 2.219 4.035 ( -4.124 -6.759 -4.369) 9.044 4.035 ( -4.124 -6.759 4.369) 9.044 4.104 ( -0.334 -1.156 -2.739) 2.992 4.104 ( -0.334 -1.156 2.739) 2.992 4.436 ( -2.796 -9.516 -8.511) 13.070 4.436 ( -2.796 -9.516 8.511) 13.070 4.532 ( 1.697 -3.503 -3.212) 5.047 4.532 ( 1.697 -3.503 3.212) 5.047 4.866 ( -7.471 4.189 -4.621) 9.732 4.866 ( -7.471 4.189 4.621) 9.732 4.959 ( -4.878 -2.065 -3.534) 6.368 4.959 ( -4.878 -2.065 3.534) 6.368 5.159 ( -8.601 1.605 -5.952) 10.582 5.159 ( -8.601 1.605 5.952) 10.582 5.377 ( -5.103 1.817 -0.658) 5.457 5.377 ( -5.103 1.817 0.658) 5.457 5.505 ( -5.145 1.293 -2.314) 5.787 5.505 ( -5.145 1.293 2.314) 5.787 5.891 ( -3.526 1.738 -2.654) 4.743 5.891 ( -3.526 1.738 2.654) 4.743 6.083 ( -3.337 5.397 -1.236) 6.465 6.083 ( -3.337 5.397 1.236) 6.465 6.262 ( 0.555 0.237 -1.137) 1.287 6.262 ( 0.555 0.237 1.137) 1.287 6.442 ( -4.148 -2.885 -1.646) 5.314 6.442 ( -4.148 -2.885 1.646) 5.314 6.720 ( 6.194 5.206 -5.001) 9.512 6.720 ( 6.194 5.206 5.001) 9.512 7.031 ( -0.266 6.706 -7.486) 10.054 7.031 ( -0.266 6.706 7.486) 10.054 7.140 ( 8.460 -4.066 -6.667) 11.513 7.140 ( 8.460 -4.066 6.667) 11.513 7.898 ( 2.583 -1.564 -3.384) 4.535 7.898 ( 2.583 -1.564 3.384) 4.535 8.070 ( 5.788 -3.066 -1.136) 6.647 8.070 ( 5.788 -3.066 1.136) 6.647 8.400 ( -3.640 -1.047 -2.432) 4.501 8.400 ( -3.640 -1.047 2.432) 4.501 8.661 ( -4.799 1.820 -1.299) 5.294 8.661 ( -4.799 1.820 1.299) 5.294 9.030 ( 0.275 -0.597 -2.591) 2.673 9.030 ( 0.275 -0.597 2.591) 2.673 9.303 ( -2.330 3.566 -0.917) 4.357 9.303 ( -2.330 3.566 0.917) 4.357 9.705 ( -5.843 -0.991 -1.150) 6.037 9.705 ( -5.843 -0.991 1.150) 6.037 10.126 ( 11.735 9.311 -0.828) 15.003 10.126 ( 11.735 9.311 0.828) 15.003 10.469 ( 14.287 0.673 -2.092) 14.455 10.469 ( 14.287 0.673 2.092) 14.455 10.702 ( 0.106 3.425 -0.660) 3.490 10.702 ( 0.106 3.425 0.660) 3.490 11.108 ( 5.865 0.085 -1.791) 6.133 11.108 ( 5.865 0.085 1.791) 6.133 11.324 ( 16.758 16.501 -3.005) 23.710 11.324 ( 16.758 16.501 3.005) 23.710 13.372 ( -0.706 -0.925 -0.168) 1.176 13.372 ( -0.706 -0.925 0.168) 1.176 15.918 ( 6.986 14.987 -44.853) 47.804 15.918 ( 6.986 14.987 44.853) 47.804 16.208 ( 5.058 5.124 -7.539) 10.425 16.208 ( 5.058 5.124 7.539) 10.425 21.123 ( 5.873 6.504 -8.774) 12.401 21.123 ( 5.873 6.504 8.775) 12.401 21.941 ( 1.456 1.012 -11.501) 11.637 21.941 ( 1.456 1.012 11.501) 11.637 22.391 ( -13.299 -15.906 -15.781) 26.055 22.391 ( -13.299 -15.906 15.781) 26.055 22.634 ( -5.103 -5.795 -0.453) 7.735 22.634 ( -5.103 -5.795 0.453) 7.735 ======================= Grid point 204 (64/75) ======================= q-point: ( 0.33 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 109 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.585 ( 15.240 7.878 -4.686) 17.784 1.585 ( 15.240 7.878 4.686) 17.784 1.727 ( 11.980 4.394 -5.852) 14.038 1.727 ( 11.980 4.394 5.852) 14.038 2.343 ( -7.598 0.892 -1.860) 7.873 2.343 ( -7.598 0.892 1.860) 7.873 2.677 ( -10.718 -12.260 -1.110) 16.322 2.677 ( -10.718 -12.260 1.110) 16.322 3.066 ( 14.699 17.932 -1.875) 23.262 3.066 ( 14.699 17.932 1.875) 23.262 3.310 ( 8.366 -1.535 -8.526) 12.043 3.310 ( 8.366 -1.535 8.526) 12.043 3.517 ( -0.021 1.636 -3.709) 4.054 3.517 ( -0.021 1.636 3.709) 4.054 3.951 ( -5.093 -5.372 -2.223) 7.729 3.951 ( -5.093 -5.372 2.223) 7.729 4.136 ( 2.720 -4.031 -5.036) 7.000 4.136 ( 2.720 -4.031 5.036) 7.000 4.363 ( -4.514 -5.446 -7.810) 10.537 4.363 ( -4.514 -5.446 7.810) 10.537 4.569 ( 2.531 -3.984 -2.576) 5.377 4.569 ( 2.531 -3.984 2.576) 5.377 4.725 ( -4.684 1.544 -3.603) 6.107 4.725 ( -4.684 1.544 3.603) 6.107 4.860 ( -6.254 -1.507 -3.392) 7.272 4.860 ( -6.254 -1.507 3.392) 7.272 4.972 ( -8.954 -4.407 -5.267) 11.284 4.972 ( -8.954 -4.407 5.267) 11.284 5.304 ( -2.769 2.153 -1.297) 3.739 5.304 ( -2.769 2.153 1.297) 3.739 5.450 ( -1.297 2.826 -5.860) 6.634 5.450 ( -1.297 2.826 5.860) 6.634 5.796 ( -6.178 3.917 -5.293) 9.029 5.796 ( -6.178 3.917 5.293) 9.029 5.963 ( -8.313 8.286 -1.019) 11.782 5.963 ( -8.313 8.286 1.019) 11.782 6.289 ( 3.038 0.072 -3.034) 4.294 6.289 ( 3.038 0.072 3.034) 4.294 6.413 ( -0.121 -1.692 -1.085) 2.013 6.413 ( -0.121 -1.692 1.085) 2.013 6.808 ( 3.324 5.735 -5.766) 8.786 6.808 ( 3.324 5.735 5.766) 8.786 6.975 ( -3.528 7.474 -8.352) 11.750 6.975 ( -3.528 7.474 8.352) 11.750 7.360 ( 11.989 -8.803 -7.588) 16.697 7.360 ( 11.989 -8.803 7.588) 16.697 7.890 ( -3.599 -5.925 -6.113) 9.243 7.890 ( -3.599 -5.925 6.113) 9.243 8.248 ( 11.215 -0.896 -0.963) 11.292 8.248 ( 11.215 -0.896 0.963) 11.292 8.387 ( 2.535 -2.817 -2.482) 4.530 8.387 ( 2.535 -2.817 2.482) 4.530 8.578 ( -3.712 0.798 -2.519) 4.556 8.578 ( -3.712 0.798 2.519) 4.556 8.992 ( -5.256 -3.325 -1.788) 6.471 8.992 ( -5.256 -3.325 1.788) 6.471 9.237 ( -2.219 1.627 -1.216) 3.009 9.237 ( -2.219 1.627 1.216) 3.009 9.556 ( -8.832 -1.243 -1.258) 9.007 9.556 ( -8.832 -1.243 1.258) 9.007 10.355 ( 10.680 7.541 -0.929) 13.107 10.355 ( 10.680 7.541 0.929) 13.107 10.653 ( 1.064 5.501 -1.464) 5.791 10.653 ( 1.064 5.501 1.464) 5.791 10.779 ( 11.009 -0.033 -2.120) 11.211 10.779 ( 11.009 -0.033 2.120) 11.211 11.175 ( 0.808 -1.579 -1.642) 2.417 11.175 ( 0.808 -1.579 1.642) 2.417 11.761 ( 27.555 28.277 -2.470) 39.560 11.761 ( 27.555 28.277 2.470) 39.560 13.230 ( -13.892 15.983 -1.018) 21.201 13.230 ( -13.892 15.983 1.018) 21.201 16.068 ( 7.885 1.799 -32.347) 33.343 16.068 ( 7.885 1.799 32.347) 33.343 16.279 ( 1.962 0.047 -7.776) 8.020 16.279 ( 1.962 0.047 7.776) 8.020 21.257 ( 8.030 2.092 -2.417) 8.643 21.257 ( 8.030 2.092 2.417) 8.643 21.869 ( -9.650 -7.813 -17.066) 21.105 21.869 ( -9.650 -7.813 17.066) 21.105 22.247 ( -0.520 -4.267 -4.984) 6.581 22.247 ( -0.520 -4.267 4.984) 6.581 22.525 ( -6.009 -5.282 -1.068) 8.071 22.525 ( -6.009 -5.282 1.068) 8.071 ======================= Grid point 206 (65/75) ======================= q-point: ( 0.44 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 109 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.879 ( 13.787 10.337 -1.890) 17.335 1.879 ( 13.787 10.337 1.890) 17.335 1.994 ( 12.656 0.187 -5.890) 13.961 1.994 ( 12.656 0.187 5.890) 13.961 2.173 ( -6.403 1.510 -0.769) 6.624 2.173 ( -6.403 1.510 0.769) 6.624 2.396 ( -17.314 -9.798 -4.338) 20.361 2.396 ( -17.314 -9.798 4.338) 20.361 3.298 ( 9.365 14.622 -4.577) 17.957 3.298 ( 9.365 14.622 4.577) 17.957 3.421 ( -2.198 8.026 -3.491) 9.025 3.421 ( -2.198 8.026 3.491) 9.025 3.585 ( 10.866 -7.765 -1.698) 13.463 3.585 ( 10.866 -7.765 1.698) 13.463 3.809 ( -10.098 -6.999 -1.083) 12.334 3.809 ( -10.098 -6.999 1.083) 12.334 4.192 ( 3.225 -4.532 -7.057) 8.986 4.192 ( 3.225 -4.532 7.057) 8.986 4.270 ( -4.803 -4.217 -7.523) 9.872 4.270 ( -4.803 -4.217 7.523) 9.872 4.642 ( 4.980 -3.204 -2.530) 6.440 4.642 ( 4.980 -3.204 2.530) 6.440 4.707 ( 1.613 -0.018 -0.927) 1.861 4.707 ( 1.613 -0.018 0.927) 1.861 4.751 ( -4.002 -2.694 -5.200) 7.093 4.751 ( -4.002 -2.694 5.200) 7.093 4.818 ( -7.141 -5.112 -2.819) 9.223 4.818 ( -7.141 -5.112 2.819) 9.223 5.299 ( 2.889 -1.438 -1.810) 3.701 5.299 ( 2.889 -1.438 1.810) 3.701 5.395 ( -5.299 -1.150 -4.305) 6.924 5.395 ( -5.299 -1.150 4.305) 6.924 5.723 ( 0.659 11.316 -2.387) 11.584 5.723 ( 0.659 11.316 2.387) 11.584 5.809 ( -7.010 12.991 -1.369) 14.825 5.809 ( -7.010 12.991 1.369) 14.825 6.357 ( 3.341 -0.994 -4.382) 5.599 6.357 ( 3.341 -0.994 4.382) 5.599 6.403 ( -1.319 -1.438 -3.260) 3.799 6.403 ( -1.319 -1.438 3.260) 3.799 6.862 ( 2.502 5.960 -6.977) 9.511 6.862 ( 2.502 5.960 6.977) 9.511 6.912 ( -2.885 6.404 -7.877) 10.553 6.912 ( -2.885 6.404 7.877) 10.553 7.581 ( 10.802 -9.517 -7.784) 16.366 7.581 ( 10.802 -9.517 7.784) 16.366 7.769 ( -8.463 -8.507 -7.390) 14.092 7.769 ( -8.463 -8.507 7.390) 14.092 8.408 ( 4.946 -0.002 -3.503) 6.061 8.408 ( 4.946 -0.002 3.503) 6.061 8.475 ( -0.546 1.133 -3.660) 3.870 8.475 ( -0.546 1.133 3.660) 3.870 8.577 ( 9.746 -4.841 -1.286) 10.958 8.577 ( 9.746 -4.841 1.286) 10.958 8.816 ( -12.080 -4.683 -1.258) 13.017 8.816 ( -12.080 -4.683 1.258) 13.017 9.263 ( 4.475 0.223 -1.644) 4.772 9.263 ( 4.475 0.223 1.644) 4.772 9.388 ( -8.069 -0.976 -1.377) 8.243 9.388 ( -8.069 -0.976 1.377) 8.243 10.522 ( 6.754 6.973 -1.270) 9.791 10.522 ( 6.754 6.973 1.270) 9.791 10.620 ( -3.509 6.713 -1.403) 7.704 10.620 ( -3.509 6.713 1.403) 7.704 10.994 ( 9.782 -0.134 -1.566) 9.908 10.994 ( 9.782 -0.134 1.566) 9.908 11.137 ( -4.786 -0.694 -1.304) 5.009 11.137 ( -4.786 -0.694 1.304) 5.009 12.326 ( 29.679 30.684 -2.026) 42.737 12.326 ( 29.679 30.684 2.026) 42.737 12.856 ( -24.307 26.626 -1.683) 36.092 12.856 ( -24.307 26.626 1.683) 36.092 16.202 ( 5.705 -3.112 -21.681) 22.634 16.202 ( 5.705 -3.112 21.681) 22.634 16.278 ( -2.049 -2.966 -13.154) 13.639 16.278 ( -2.049 -2.966 13.154) 13.639 21.432 ( 10.115 -2.407 -5.313) 11.676 21.432 ( 10.115 -2.407 5.313) 11.676 21.646 ( -11.971 -6.502 -12.921) 18.776 21.646 ( -11.971 -6.502 12.921) 18.776 22.303 ( 4.830 -3.221 -3.204) 6.631 22.303 ( 4.830 -3.221 3.204) 6.631 22.409 ( -5.903 -4.464 -2.130) 7.701 22.409 ( -5.903 -4.464 2.130) 7.701 ======================= Grid point 216 (66/75) ======================= q-point: ( 0.00 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.478 ( 0.000 6.609 -14.233) 15.692 1.478 ( 0.000 6.609 14.233) 15.692 1.843 ( 0.000 -2.328 -3.342) 4.073 1.843 ( 0.000 -2.328 3.342) 4.073 2.239 ( 0.000 4.227 -3.670) 5.598 2.239 ( 0.000 4.227 3.670) 5.598 2.495 ( 0.000 13.817 -6.349) 15.206 2.495 ( 0.000 13.817 6.349) 15.206 2.797 ( 0.000 3.579 -6.380) 7.315 2.797 ( 0.000 3.579 6.380) 7.315 3.224 ( 0.000 -7.664 -2.475) 8.054 3.224 ( 0.000 -7.664 2.475) 8.054 3.507 ( 0.000 7.290 -12.116) 14.140 3.507 ( 0.000 7.290 12.116) 14.140 4.048 ( 0.000 -13.953 -7.705) 15.939 4.048 ( 0.000 -13.953 7.705) 15.939 4.126 ( 0.000 -1.200 -0.961) 1.538 4.126 ( 0.000 -1.200 0.961) 1.538 4.247 ( 0.000 -7.051 -1.752) 7.265 4.247 ( 0.000 -7.051 1.752) 7.265 4.481 ( 0.000 6.128 -1.635) 6.343 4.481 ( 0.000 6.128 1.635) 6.343 4.873 ( 0.000 -5.500 -6.168) 8.264 4.873 ( 0.000 -5.500 6.168) 8.264 5.148 ( 0.000 -1.846 -8.461) 8.660 5.148 ( 0.000 -1.846 8.461) 8.660 5.172 ( 0.000 -1.265 -8.046) 8.145 5.172 ( 0.000 -1.265 8.046) 8.145 5.654 ( 0.000 5.472 -4.376) 7.006 5.654 ( 0.000 5.472 4.376) 7.006 5.806 ( 0.000 -1.631 -8.195) 8.356 5.806 ( 0.000 -1.631 8.195) 8.356 6.046 ( 0.000 6.269 -2.691) 6.822 6.046 ( 0.000 6.269 2.691) 6.822 6.196 ( 0.000 1.381 -4.170) 4.393 6.196 ( 0.000 1.381 4.170) 4.393 6.334 ( 0.000 0.861 -3.252) 3.364 6.334 ( 0.000 0.861 3.252) 3.364 6.346 ( 0.000 -1.108 -5.723) 5.829 6.346 ( 0.000 -1.108 5.723) 5.829 6.718 ( 0.000 1.288 -1.249) 1.794 6.718 ( 0.000 1.288 1.249) 1.794 6.745 ( 0.000 -0.611 -7.331) 7.357 6.745 ( 0.000 -0.611 7.331) 7.357 7.354 ( 0.000 11.131 -8.981) 14.303 7.354 ( 0.000 11.131 8.981) 14.303 7.852 ( 0.000 -10.084 -4.049) 10.866 7.852 ( 0.000 -10.084 4.049) 10.866 7.921 ( 0.000 7.053 -1.525) 7.216 7.921 ( 0.000 7.053 1.525) 7.216 8.377 ( 0.000 -13.573 -7.755) 15.632 8.377 ( 0.000 -13.573 7.755) 15.632 8.983 ( 0.000 2.856 -4.745) 5.538 8.983 ( 0.000 2.856 4.745) 5.538 9.009 ( 0.000 2.257 -4.235) 4.799 9.009 ( 0.000 2.257 4.235) 4.799 9.485 ( 0.000 15.963 -2.070) 16.097 9.485 ( 0.000 15.963 2.070) 16.097 9.733 ( 0.000 5.370 -4.002) 6.698 9.733 ( 0.000 5.370 4.002) 6.698 10.068 ( 0.000 -4.631 -1.521) 4.874 10.068 ( 0.000 -4.631 1.521) 4.874 10.090 ( 0.000 -1.901 -5.683) 5.992 10.090 ( 0.000 -1.901 5.683) 5.992 10.746 ( 0.000 0.350 -0.900) 0.966 10.746 ( 0.000 0.350 0.900) 0.966 10.852 ( 0.000 -5.700 -1.080) 5.801 10.852 ( 0.000 -5.700 1.080) 5.801 11.363 ( 0.000 28.257 -1.331) 28.288 11.363 ( 0.000 28.257 1.331) 28.288 12.685 ( 0.000 -28.092 -0.990) 28.109 12.685 ( 0.000 -28.092 0.990) 28.109 16.258 ( 0.000 9.323 -31.526) 32.875 16.258 ( 0.000 9.323 31.526) 32.875 16.342 ( 0.000 11.649 -56.456) 57.645 16.342 ( 0.000 11.649 56.456) 57.645 21.280 ( 0.000 14.911 -19.438) 24.499 21.280 ( 0.000 14.911 19.438) 24.499 21.938 ( 0.000 -7.005 -16.344) 17.782 21.938 ( 0.000 -7.005 16.344) 17.782 22.348 ( 0.000 -6.571 -10.884) 12.714 22.348 ( 0.000 -6.571 10.884) 12.714 22.590 ( 0.000 -7.548 -1.429) 7.683 22.590 ( 0.000 -7.548 1.429) 7.683 ======================= Grid point 218 (67/75) ======================= q-point: ( 0.11 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.487 ( 1.675 7.550 -10.913) 13.376 1.487 ( 1.675 7.550 10.913) 13.376 1.855 ( 0.578 6.451 -6.632) 9.270 1.855 ( 0.579 6.451 6.632) 9.270 2.123 ( -4.745 -1.907 -4.772) 6.995 2.123 ( -4.745 -1.907 4.772) 6.995 2.642 ( 4.394 -4.280 -6.106) 8.655 2.642 ( 4.394 -4.280 6.106) 8.655 2.857 ( 9.292 13.378 -2.987) 16.560 2.857 ( 9.292 13.378 2.987) 16.560 3.272 ( 4.874 -1.034 -1.724) 5.272 3.272 ( 4.874 -1.034 1.724) 5.272 3.491 ( -1.374 5.182 -10.270) 11.585 3.491 ( -1.374 5.182 10.270) 11.585 3.976 ( -5.286 -9.793 -7.378) 13.352 3.976 ( -5.286 -9.793 7.378) 13.352 4.117 ( -1.803 -2.245 -2.899) 4.086 4.117 ( -1.803 -2.245 2.899) 4.086 4.222 ( -1.183 -8.587 -5.327) 10.174 4.222 ( -1.183 -8.587 5.327) 10.174 4.508 ( 1.611 4.741 -0.767) 5.065 4.508 ( 1.611 4.741 0.767) 5.065 4.875 ( -0.626 -6.832 -3.536) 7.718 4.875 ( -0.626 -6.832 3.536) 7.718 5.121 ( -3.559 1.670 -7.384) 8.365 5.121 ( -3.559 1.670 7.384) 8.365 5.213 ( 2.104 -1.885 -5.659) 6.325 5.213 ( 2.104 -1.885 5.659) 6.325 5.555 ( -7.509 4.575 -4.443) 9.852 5.555 ( -7.509 4.575 4.443) 9.852 5.673 ( -10.156 -0.526 -7.119) 12.413 5.673 ( -10.156 -0.526 7.119) 12.413 6.036 ( -3.766 5.293 -1.577) 6.685 6.036 ( -3.766 5.293 1.577) 6.685 6.189 ( -1.541 0.371 -3.868) 4.180 6.189 ( -1.541 0.371 3.868) 4.180 6.261 ( 0.308 1.965 -2.601) 3.274 6.261 ( 0.308 1.965 2.601) 3.274 6.408 ( -1.041 -5.322 -1.086) 5.530 6.408 ( -1.041 -5.322 1.086) 5.530 6.720 ( 4.584 5.309 -3.853) 8.003 6.720 ( 4.584 5.309 3.853) 8.003 6.861 ( 7.509 -1.736 -4.211) 8.783 6.861 ( 7.509 -1.736 4.211) 8.783 7.338 ( -1.813 11.636 -8.876) 14.747 7.338 ( -1.813 11.636 8.876) 14.747 7.841 ( -1.052 -8.353 -4.688) 9.637 7.841 ( -1.052 -8.353 4.688) 9.637 7.940 ( 2.536 4.337 -0.673) 5.069 7.940 ( 2.536 4.337 0.673) 5.069 8.328 ( -4.196 -12.085 -6.510) 14.354 8.328 ( -4.196 -12.085 6.510) 14.354 8.887 ( -6.624 5.496 -2.989) 9.111 8.887 ( -6.624 5.496 2.989) 9.111 9.021 ( -0.639 -0.473 -2.826) 2.935 9.021 ( -0.639 -0.473 2.826) 2.935 9.495 ( -1.059 11.455 -3.732) 12.094 9.495 ( -1.059 11.455 3.732) 12.094 9.755 ( -0.762 1.225 -2.390) 2.792 9.755 ( -0.762 1.225 2.390) 2.792 10.086 ( 6.263 1.521 -1.819) 6.696 10.086 ( 6.263 1.521 1.819) 6.696 10.213 ( 10.527 -2.131 -3.262) 11.225 10.213 ( 10.527 -2.131 3.262) 11.225 10.750 ( 0.646 1.486 -0.733) 1.779 10.750 ( 0.646 1.486 0.733) 1.779 10.911 ( 5.331 -6.031 -1.498) 8.187 10.911 ( 5.331 -6.031 1.498) 8.187 11.504 ( 14.318 29.943 -1.359) 33.218 11.504 ( 14.318 29.943 1.359) 33.218 12.828 ( 13.724 -26.847 -0.623) 30.158 12.828 ( 13.724 -26.847 0.623) 30.158 16.247 ( -1.575 10.155 -19.072) 21.664 16.247 ( -1.575 10.155 19.072) 21.664 16.324 ( -1.340 8.916 -38.763) 39.797 16.324 ( -1.340 8.916 38.763) 39.798 21.281 ( 0.215 13.427 -17.734) 22.244 21.281 ( 0.215 13.427 17.734) 22.244 21.912 ( -2.959 -9.627 -17.744) 20.403 21.912 ( -2.959 -9.627 17.744) 20.403 22.306 ( -3.604 -2.955 -7.743) 9.038 22.306 ( -3.604 -2.955 7.743) 9.038 22.566 ( -2.485 -7.453 -1.037) 7.924 22.566 ( -2.485 -7.453 1.037) 7.924 ======================= Grid point 220 (68/75) ======================= q-point: ( 0.22 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.576 ( 8.076 10.438 -4.661) 13.996 1.576 ( 8.076 10.438 4.661) 13.996 1.848 ( -0.372 16.017 -5.232) 16.854 1.848 ( -0.372 16.017 5.232) 16.854 2.150 ( 6.505 -13.519 -3.142) 15.328 2.150 ( 6.505 -13.519 3.143) 15.328 2.579 ( -7.988 -13.826 -3.829) 16.420 2.579 ( -7.988 -13.826 3.829) 16.420 3.108 ( 12.321 13.813 -3.731) 18.881 3.108 ( 12.321 13.813 3.731) 18.881 3.384 ( 5.143 12.510 -9.128) 16.318 3.384 ( 5.143 12.510 9.128) 16.318 3.478 ( 1.414 -2.218 -2.921) 3.930 3.478 ( 1.414 -2.218 2.921) 3.930 3.899 ( -2.134 -6.933 -4.660) 8.622 3.899 ( -2.134 -6.933 4.660) 8.622 4.083 ( -1.072 -1.004 -2.194) 2.640 4.083 ( -1.072 -1.004 2.194) 2.640 4.212 ( -0.076 -9.648 -8.211) 12.669 4.212 ( -0.076 -9.648 8.211) 12.669 4.525 ( 0.329 3.079 -2.447) 3.947 4.525 ( 0.329 3.079 2.447) 3.947 4.824 ( -4.898 -6.953 -2.687) 8.919 4.824 ( -4.898 -6.953 2.687) 8.919 4.979 ( -9.864 3.320 -5.685) 11.859 4.979 ( -9.864 3.320 5.685) 11.859 5.141 ( -10.681 -2.917 -6.023) 12.604 5.141 ( -10.681 -2.917 6.023) 12.604 5.450 ( -4.103 3.733 -1.709) 5.805 5.450 ( -4.103 3.733 1.709) 5.805 5.525 ( -4.375 0.207 -3.572) 5.652 5.525 ( -4.375 0.207 3.572) 5.652 5.954 ( -2.825 5.231 -3.422) 6.859 5.954 ( -2.825 5.231 3.422) 6.859 6.156 ( -1.716 0.242 -1.996) 2.643 6.156 ( -1.716 0.242 1.996) 2.643 6.272 ( -0.170 0.792 -0.674) 1.054 6.272 ( -0.170 0.792 0.674) 1.054 6.368 ( -1.291 -3.488 -1.590) 4.045 6.368 ( -1.291 -3.488 1.590) 4.045 6.838 ( 5.956 5.334 -4.625) 9.237 6.838 ( 5.956 5.334 4.625) 9.237 7.009 ( 7.673 -3.775 -5.466) 10.149 7.009 ( 7.673 -3.775 5.466) 10.149 7.281 ( -3.770 12.220 -8.501) 15.356 7.281 ( -3.770 12.220 8.501) 15.356 7.811 ( -2.457 -8.144 -6.457) 10.680 7.811 ( -2.457 -8.144 6.457) 10.680 8.036 ( 7.530 0.889 -0.679) 7.613 8.036 ( 7.530 0.889 0.679) 7.613 8.259 ( -1.820 -8.846 -3.668) 9.748 8.259 ( -1.820 -8.846 3.668) 9.748 8.765 ( -5.968 6.190 -3.606) 9.324 8.765 ( -5.968 6.190 3.606) 9.324 8.986 ( -2.966 -3.507 -2.701) 5.329 8.986 ( -2.966 -3.507 2.701) 5.329 9.418 ( -6.267 6.585 -3.934) 9.904 9.418 ( -6.267 6.585 3.934) 9.904 9.661 ( -7.712 -3.534 -2.278) 8.784 9.661 ( -7.712 -3.534 2.278) 8.784 10.291 ( 12.609 6.822 -1.112) 14.379 10.291 ( 12.609 6.822 1.112) 14.379 10.471 ( 15.129 -0.914 -2.818) 15.416 10.471 ( 15.129 -0.914 2.818) 15.416 10.772 ( 1.497 3.840 -0.909) 4.220 10.772 ( 1.497 3.840 0.909) 4.220 11.025 ( 5.737 -6.083 -1.994) 8.596 11.025 ( 5.737 -6.083 1.994) 8.596 11.892 ( 25.204 32.817 -1.393) 41.402 11.892 ( 25.204 32.817 1.393) 41.402 13.136 ( 15.820 -20.030 -0.239) 25.525 13.136 ( 15.820 -20.030 0.239) 25.525 16.190 ( -3.820 9.716 -29.692) 31.474 16.190 ( -3.820 9.716 29.692) 31.474 16.304 ( -1.007 3.239 -15.032) 15.409 16.304 ( -1.007 3.239 15.032) 15.410 21.292 ( 1.049 9.605 -13.122) 16.296 21.292 ( 1.049 9.605 13.122) 16.296 21.815 ( -6.971 -12.836 -19.195) 24.121 21.815 ( -6.971 -12.836 19.195) 24.121 22.244 ( -2.233 2.152 -2.461) 3.959 22.244 ( -2.233 2.152 2.461) 3.959 22.498 ( -4.385 -6.868 -0.412) 8.159 22.498 ( -4.385 -6.868 0.412) 8.159 ======================= Grid point 222 (69/75) ======================= q-point: ( 0.33 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.777 ( 10.662 10.588 -1.448) 15.095 1.777 ( 10.662 10.588 1.448) 15.095 1.897 ( 7.353 10.462 -1.723) 12.904 1.897 ( 7.353 10.462 1.723) 12.904 2.277 ( 2.003 -7.961 -1.532) 8.351 2.277 ( 2.003 -7.961 1.532) 8.351 2.408 ( -6.552 -12.303 -1.321) 14.001 2.408 ( -6.552 -12.303 1.321) 14.001 3.261 ( 4.593 4.229 -8.588) 10.618 3.261 ( 4.593 4.229 8.588) 10.618 3.438 ( 1.947 7.679 -9.508) 12.375 3.438 ( 1.947 7.679 9.508) 12.375 3.565 ( 5.049 4.191 -3.106) 7.260 3.565 ( 5.049 4.191 3.106) 7.260 3.871 ( -2.486 -2.676 -1.524) 3.957 3.871 ( -2.486 -2.676 1.524) 3.957 4.078 ( 0.545 -1.652 -1.894) 2.572 4.078 ( 0.545 -1.652 1.894) 2.572 4.209 ( -0.836 -8.020 -8.012) 11.367 4.209 ( -0.836 -8.020 8.013) 11.367 4.537 ( 1.450 1.276 -2.616) 3.252 4.537 ( 1.450 1.276 2.616) 3.252 4.712 ( -5.066 -3.930 -2.857) 7.019 4.712 ( -5.066 -3.930 2.857) 7.019 4.810 ( -7.016 0.069 -3.986) 8.070 4.810 ( -7.016 0.069 3.986) 8.070 4.914 ( -10.146 -2.400 -5.807) 11.934 4.914 ( -10.146 -2.400 5.807) 11.934 5.334 ( -6.674 1.315 -2.918) 7.402 5.334 ( -6.674 1.315 2.918) 7.402 5.452 ( -5.234 -2.721 -2.204) 6.297 5.452 ( -5.234 -2.721 2.204) 6.297 5.941 ( 1.232 9.644 -3.057) 10.191 5.941 ( 1.232 9.644 3.057) 10.191 6.126 ( -1.872 5.654 -2.662) 6.524 6.126 ( -1.872 5.654 2.662) 6.524 6.276 ( 1.338 -1.201 -1.585) 2.397 6.276 ( 1.338 -1.201 1.585) 2.397 6.362 ( 0.065 -3.237 -1.852) 3.730 6.362 ( 0.065 -3.237 1.852) 3.730 6.928 ( 3.645 5.362 -5.425) 8.454 6.928 ( 3.645 5.362 5.425) 8.454 7.117 ( 0.439 0.803 -2.592) 2.748 7.117 ( 0.439 0.803 2.592) 2.748 7.245 ( 3.444 3.360 -3.451) 5.921 7.245 ( 3.444 3.360 3.451) 5.921 7.724 ( -6.745 -10.343 -7.931) 14.676 7.724 ( -6.745 -10.343 7.931) 14.676 8.222 ( 11.326 -0.991 -1.519) 11.470 8.222 ( 11.326 -0.991 1.519) 11.470 8.287 ( 4.773 -4.495 -2.472) 7.007 8.287 ( 4.773 -4.495 2.472) 7.007 8.654 ( -5.685 5.176 -4.081) 8.704 8.654 ( -5.685 5.176 4.082) 8.704 8.896 ( -6.867 -5.451 -2.653) 9.161 8.896 ( -6.867 -5.451 2.653) 9.161 9.300 ( -4.676 4.005 -2.726) 6.734 9.300 ( -4.676 4.005 2.726) 6.734 9.496 ( -8.752 -4.118 -1.421) 9.777 9.496 ( -8.752 -4.118 1.421) 9.777 10.515 ( 10.092 7.337 -1.670) 12.589 10.515 ( 10.092 7.337 1.670) 12.589 10.738 ( 8.871 -2.017 -2.041) 9.324 10.738 ( 8.871 -2.017 2.041) 9.324 10.810 ( 4.998 7.109 -1.147) 8.766 10.810 ( 4.998 7.109 1.147) 8.766 11.108 ( 2.411 -4.804 -1.746) 5.652 11.108 ( 2.411 -4.804 1.746) 5.652 12.428 ( 29.031 32.476 -1.354) 43.581 12.428 ( 29.031 32.476 1.354) 43.581 13.354 ( 5.201 -5.023 -0.072) 7.231 13.354 ( 5.201 -5.023 0.072) 7.231 16.131 ( -1.670 4.088 -28.524) 28.864 16.131 ( -1.670 4.088 28.524) 28.864 16.271 ( -2.589 -1.162 -9.180) 9.609 16.271 ( -2.589 -1.162 9.180) 9.609 21.326 ( 2.649 4.684 -6.533) 8.464 21.326 ( 2.649 4.684 6.533) 8.464 21.662 ( -8.367 -10.566 -15.855) 20.809 21.662 ( -8.367 -10.566 15.855) 20.809 22.227 ( 0.401 1.724 -2.070) 2.724 22.227 ( 0.401 1.724 2.070) 2.724 22.406 ( -4.893 -5.674 -0.291) 7.497 22.406 ( -4.893 -5.674 0.291) 7.497 ======================= Grid point 224 (70/75) ======================= q-point: ( 0.44 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.944 ( 8.609 -0.922 -2.934) 9.142 1.944 ( 8.609 -0.922 2.934) 9.142 2.116 ( 0.080 -2.375 -2.686) 3.587 2.116 ( 0.080 -2.375 2.687) 3.587 2.157 ( 3.606 6.504 -0.424) 7.449 2.157 ( 3.606 6.505 0.424) 7.449 2.353 ( -6.049 4.885 -0.338) 7.783 2.353 ( -6.049 4.885 0.338) 7.783 3.367 ( 6.971 -5.321 -1.685) 8.930 3.367 ( 6.971 -5.321 1.685) 8.930 3.459 ( -1.058 -2.544 -2.567) 3.766 3.459 ( -1.058 -2.544 2.567) 3.766 3.634 ( 3.555 7.709 -3.423) 9.153 3.634 ( 3.555 7.709 3.423) 9.153 3.759 ( -8.370 1.933 -2.709) 9.007 3.759 ( -8.370 1.933 2.709) 9.007 4.106 ( 2.346 -3.191 -5.205) 6.541 4.106 ( 2.346 -3.191 5.205) 6.541 4.163 ( -3.321 -5.320 -7.128) 9.494 4.163 ( -3.321 -5.320 7.128) 9.494 4.589 ( 3.430 -1.403 -1.838) 4.137 4.589 ( 3.430 -1.403 1.838) 4.137 4.649 ( -2.643 -3.754 -3.288) 5.647 4.649 ( -2.643 -3.754 3.288) 5.647 4.736 ( 0.004 1.521 -2.714) 3.111 4.736 ( 0.004 1.521 2.714) 3.111 4.783 ( -4.125 0.500 -2.316) 4.758 4.783 ( -4.125 0.500 2.316) 4.758 5.253 ( -0.414 -2.196 -0.990) 2.444 5.253 ( -0.414 -2.196 0.990) 2.444 5.325 ( -6.692 -4.540 -1.588) 8.241 5.325 ( -6.692 -4.540 1.588) 8.241 5.991 ( 3.700 12.580 -2.234) 13.302 5.991 ( 3.700 12.580 2.234) 13.302 6.069 ( -3.916 10.734 -2.940) 11.798 6.069 ( -3.916 10.734 2.940) 11.798 6.319 ( 2.504 -2.821 -4.126) 5.591 6.319 ( 2.504 -2.821 4.126) 5.591 6.355 ( -1.041 -3.384 -3.673) 5.102 6.355 ( -1.041 -3.384 3.673) 5.102 6.992 ( 3.217 6.181 -6.290) 9.387 6.992 ( 3.217 6.181 6.290) 9.387 7.060 ( -3.869 7.025 -6.104) 10.079 7.060 ( -3.869 7.025 6.104) 10.079 7.389 ( 9.086 -7.797 -6.680) 13.710 7.389 ( 9.086 -7.797 6.680) 13.710 7.567 ( -9.076 -10.445 -7.849) 15.908 7.567 ( -9.076 -10.445 7.849) 15.908 8.401 ( 7.286 -0.107 -4.112) 8.367 8.401 ( 7.286 -0.107 4.112) 8.367 8.468 ( 12.107 -2.849 -2.000) 12.598 8.468 ( 12.107 -2.849 2.000) 12.598 8.540 ( -5.713 2.433 -4.141) 7.464 8.540 ( -5.713 2.433 4.141) 7.464 8.714 ( -11.600 -4.825 -2.631) 12.836 8.714 ( -11.600 -4.825 2.631) 12.836 9.268 ( 1.438 0.551 -1.346) 2.046 9.268 ( 1.438 0.551 1.346) 2.046 9.346 ( -6.351 -2.608 -0.271) 6.871 9.346 ( -6.351 -2.608 0.271) 6.871 10.672 ( 6.204 6.686 -1.426) 9.232 10.672 ( 6.204 6.686 1.426) 9.232 10.755 ( -2.448 4.982 -0.916) 5.626 10.755 ( -2.448 4.982 0.916) 5.626 10.992 ( 8.690 0.320 -1.230) 8.782 10.992 ( 8.690 0.320 1.230) 8.782 11.105 ( -2.953 -2.501 -1.178) 4.045 11.105 ( -2.953 -2.501 1.178) 4.045 12.952 ( 23.946 26.268 -1.194) 35.565 12.952 ( 23.946 26.268 1.194) 35.565 13.299 ( -11.025 13.040 -0.594) 17.086 13.299 ( -11.025 13.040 0.594) 17.086 16.139 ( 2.415 -2.109 -16.668) 16.973 16.139 ( 2.415 -2.109 16.668) 16.973 16.206 ( -3.933 -3.769 -3.393) 6.417 16.206 ( -3.933 -3.769 3.393) 6.417 21.397 ( 4.783 -0.513 -1.226) 4.965 21.397 ( 4.783 -0.513 1.226) 4.965 21.511 ( -7.001 -5.729 -9.144) 12.863 21.511 ( -7.001 -5.729 9.144) 12.863 22.255 ( 2.432 -1.138 -1.896) 3.287 22.255 ( 2.432 -1.138 1.896) 3.287 22.318 ( -4.064 -3.788 -1.130) 5.669 22.318 ( -4.064 -3.788 1.130) 5.669 ======================= Grid point 234 (71/75) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.647 ( 0.000 -9.909 -7.829) 12.629 1.647 ( 0.000 9.909 -7.829) 12.629 1.647 ( 0.000 -9.909 7.829) 12.629 1.647 ( 0.000 9.909 7.829) 12.629 2.473 ( 0.000 -10.725 -8.575) 13.731 2.473 ( 0.000 10.725 -8.575) 13.731 2.473 ( 0.000 -10.725 8.575) 13.731 2.473 ( 0.000 10.725 8.575) 13.731 3.013 ( 0.000 -12.427 -4.429) 13.193 3.013 ( 0.000 -12.427 4.429) 13.193 3.013 ( 0.000 12.427 -4.429) 13.193 3.013 ( 0.000 12.427 4.429) 13.193 3.743 ( 0.000 -13.849 -9.734) 16.927 3.743 ( 0.000 13.849 -9.734) 16.927 3.743 ( 0.000 -13.849 9.734) 16.927 3.743 ( 0.000 13.849 9.734) 16.927 4.138 ( 0.000 -2.957 -1.028) 3.131 4.138 ( 0.000 -2.957 1.028) 3.131 4.138 ( 0.000 2.957 -1.028) 3.131 4.138 ( 0.000 2.957 1.028) 3.131 4.675 ( 0.000 -10.945 -4.651) 11.892 4.675 ( 0.000 -10.945 4.651) 11.892 4.675 ( 0.000 10.945 -4.651) 11.892 4.675 ( 0.000 10.945 4.651) 11.892 5.151 ( 0.000 -0.901 -10.303) 10.342 5.151 ( 0.000 0.901 -10.303) 10.342 5.151 ( 0.000 -0.901 10.303) 10.342 5.151 ( 0.000 0.901 10.303) 10.342 5.752 ( 0.000 -3.609 -6.783) 7.684 5.752 ( 0.000 3.609 -6.783) 7.684 5.752 ( 0.000 -3.609 6.783) 7.684 5.752 ( 0.000 3.609 6.783) 7.684 6.163 ( 0.000 -4.130 -5.520) 6.894 6.163 ( 0.000 4.130 -5.520) 6.894 6.163 ( 0.000 -4.130 5.520) 6.894 6.163 ( 0.000 4.130 5.520) 6.894 6.337 ( 0.000 -0.119 -4.644) 4.645 6.337 ( 0.000 0.119 -4.644) 4.645 6.337 ( 0.000 -0.119 4.644) 4.645 6.337 ( 0.000 0.119 4.644) 4.645 6.737 ( 0.000 -0.431 -3.557) 3.583 6.737 ( 0.000 0.431 -3.557) 3.583 6.737 ( 0.000 -0.431 3.557) 3.583 6.737 ( 0.000 0.431 3.557) 3.583 7.610 ( 0.000 -12.469 -6.702) 14.156 7.610 ( 0.000 -12.469 6.702) 14.156 7.610 ( 0.000 12.469 -6.702) 14.156 7.610 ( 0.000 12.469 6.702) 14.156 8.110 ( 0.000 -11.005 -4.226) 11.789 8.110 ( 0.000 -11.005 4.226) 11.789 8.110 ( 0.000 11.005 -4.226) 11.789 8.110 ( 0.000 11.005 4.226) 11.789 9.022 ( 0.000 -0.752 -4.538) 4.599 9.022 ( 0.000 0.752 -4.538) 4.599 9.022 ( 0.000 -0.752 4.538) 4.599 9.022 ( 0.000 0.752 4.538) 4.599 9.762 ( 0.000 -7.474 -3.423) 8.220 9.762 ( 0.000 -7.474 3.423) 8.220 9.762 ( 0.000 7.474 -3.423) 8.220 9.762 ( 0.000 7.474 3.423) 8.220 10.004 ( 0.000 -2.660 -3.047) 4.044 10.004 ( 0.000 2.660 -3.047) 4.044 10.004 ( 0.000 -2.660 3.047) 4.044 10.004 ( 0.000 2.660 3.047) 4.044 10.767 ( 0.000 -2.248 -0.803) 2.387 10.767 ( 0.000 -2.248 0.803) 2.387 10.767 ( 0.000 2.248 -0.803) 2.387 10.767 ( 0.000 2.248 0.803) 2.387 12.034 ( 0.000 -32.802 -1.047) 32.819 12.034 ( 0.000 -32.802 1.047) 32.819 12.034 ( 0.000 32.802 -1.047) 32.819 12.034 ( 0.000 32.802 1.047) 32.819 16.405 ( 0.000 -3.510 -43.266) 43.409 16.405 ( 0.000 3.510 -43.266) 43.409 16.405 ( 0.000 -3.510 43.266) 43.409 16.405 ( 0.000 3.510 43.266) 43.409 21.623 ( 0.000 -17.327 -23.281) 29.021 21.623 ( 0.000 17.327 -23.281) 29.021 21.623 ( 0.000 -17.327 23.281) 29.021 21.623 ( 0.000 17.327 23.281) 29.021 22.424 ( 0.000 -7.759 -1.574) 7.917 22.424 ( 0.000 -7.759 1.574) 7.917 22.424 ( 0.000 7.759 -1.574) 7.917 22.424 ( 0.000 7.759 1.574) 7.917 ======================= Grid point 238 (72/75) ======================= q-point: ( 0.11 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.682 ( 4.044 -11.095 -5.331) 12.956 1.682 ( 4.044 -10.286 4.554) 11.954 1.682 ( 4.044 10.286 -4.554) 11.954 1.682 ( 4.044 11.095 5.331) 12.956 2.393 ( -6.867 -15.672 -7.165) 18.550 2.393 ( -6.867 -15.361 6.859) 18.170 2.393 ( -6.868 15.361 -6.859) 18.170 2.393 ( -6.867 15.672 7.165) 18.550 3.142 ( 11.140 -10.498 -4.229) 15.880 3.142 ( 11.140 -9.117 2.417) 14.596 3.142 ( 11.140 9.117 -2.417) 14.596 3.142 ( 11.140 10.498 4.229) 15.880 3.715 ( -2.433 -13.374 -9.698) 16.698 3.715 ( -2.433 13.337 -9.675) 16.655 3.715 ( -2.433 -13.337 9.675) 16.655 3.715 ( -2.433 13.374 9.698) 16.698 4.111 ( -2.017 -2.015 -3.169) 4.263 4.111 ( -2.017 0.817 -2.921) 3.643 4.111 ( -2.017 -0.817 2.921) 3.643 4.111 ( -2.017 2.015 3.169) 4.263 4.677 ( -0.278 -9.979 -3.070) 10.444 4.677 ( -0.278 -9.248 1.785) 9.423 4.677 ( -0.278 9.248 -1.785) 9.423 4.677 ( -0.278 9.979 3.070) 10.444 5.168 ( -0.109 -2.378 -8.587) 8.911 5.168 ( -0.109 2.364 -8.586) 8.906 5.168 ( -0.109 -2.364 8.586) 8.906 5.168 ( -0.109 2.378 8.587) 8.911 5.638 ( -8.750 -2.320 -9.466) 13.098 5.638 ( -8.750 1.746 -9.411) 12.968 5.638 ( -8.750 -1.746 9.411) 12.968 5.638 ( -8.750 2.320 9.466) 13.098 6.146 ( -3.226 -4.031 -2.374) 5.683 6.146 ( -3.226 -1.926 -0.254) 3.766 6.146 ( -3.226 1.926 0.254) 3.766 6.146 ( -3.226 4.031 2.374) 5.683 6.313 ( -0.825 -2.481 -3.927) 4.718 6.313 ( -0.825 -0.340 -3.569) 3.679 6.313 ( -0.825 0.340 3.569) 3.679 6.313 ( -0.825 2.481 3.927) 4.718 6.811 ( 6.266 -3.072 -3.936) 8.012 6.811 ( 6.266 1.912 -3.595) 7.473 6.811 ( 6.266 -1.912 3.595) 7.473 6.811 ( 6.266 3.072 3.936) 8.012 7.604 ( -0.783 -12.822 -7.073) 14.664 7.604 ( -0.783 -11.756 6.195) 13.312 7.604 ( -0.783 11.756 -6.195) 13.312 7.604 ( -0.783 12.822 7.073) 14.664 8.092 ( -1.136 -9.431 -3.141) 10.005 8.092 ( -1.136 -9.361 3.047) 9.910 8.092 ( -1.136 9.361 -3.047) 9.910 8.092 ( -1.136 9.431 3.141) 10.005 8.980 ( -3.880 -2.920 -3.658) 6.079 8.980 ( -3.880 0.888 -3.153) 5.078 8.980 ( -3.880 -0.888 3.153) 5.078 8.980 ( -3.880 2.920 3.658) 6.079 9.701 ( -5.878 -6.703 -4.353) 9.921 9.701 ( -5.878 -1.983 -0.854) 6.262 9.701 ( -5.878 1.983 0.854) 6.262 9.701 ( -5.878 6.703 4.353) 9.921 10.140 ( 12.526 -3.708 -1.873) 13.197 10.140 ( 12.526 -2.431 -0.147) 12.761 10.140 ( 12.526 2.431 0.147) 12.761 10.140 ( 12.526 3.708 1.873) 13.197 10.801 ( 3.385 -3.720 -0.986) 5.125 10.801 ( 3.385 -3.430 0.223) 4.824 10.801 ( 3.385 3.430 -0.223) 4.824 10.801 ( 3.385 3.720 0.986) 5.125 12.190 ( 15.526 -32.816 -0.876) 36.314 12.190 ( 15.526 -32.816 0.871) 36.314 12.190 ( 15.526 32.816 -0.871) 36.314 12.190 ( 15.526 32.816 0.876) 36.314 16.383 ( -2.308 -2.421 -40.893) 41.029 16.383 ( -2.308 2.377 -40.891) 41.026 16.383 ( -2.308 -2.377 40.892) 41.026 16.383 ( -2.308 2.421 40.893) 41.029 21.595 ( -2.695 -16.093 -22.031) 27.415 21.595 ( -2.695 15.575 -21.865) 26.980 21.595 ( -2.695 -15.575 21.865) 26.980 21.595 ( -2.695 16.093 22.031) 27.415 22.404 ( -2.031 -7.581 -1.400) 7.972 22.404 ( -2.031 -7.535 1.285) 7.909 22.404 ( -2.031 7.535 -1.285) 7.909 22.404 ( -2.031 7.581 1.400) 7.972 ======================= Grid point 242 (73/75) ======================= q-point: ( 0.22 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.820 ( 10.361 -12.478 -1.921) 16.332 1.820 ( 10.361 -12.352 1.517) 16.193 1.820 ( 10.361 12.352 -1.517) 16.193 1.820 ( 10.361 12.478 1.921) 16.332 2.248 ( -7.536 -16.609 -4.639) 18.819 2.248 ( -7.536 -16.403 4.301) 18.557 2.248 ( -7.536 16.403 -4.301) 18.557 2.248 ( -7.536 16.609 4.639) 18.819 3.343 ( 7.203 -8.600 -2.450) 11.482 3.343 ( 7.203 -8.519 2.322) 11.396 3.343 ( 7.203 8.519 -2.322) 11.396 3.343 ( 7.203 8.600 2.450) 11.482 3.693 ( 1.646 -12.295 -8.048) 14.787 3.693 ( 1.646 -4.237 -2.359) 5.121 3.693 ( 1.646 4.237 2.359) 5.121 3.693 ( 1.646 12.295 8.048) 14.787 4.085 ( -0.591 -2.209 -6.049) 6.467 4.085 ( -0.591 2.114 -6.034) 6.421 4.085 ( -0.591 -2.114 6.034) 6.421 4.085 ( -0.591 2.209 6.049) 6.467 4.653 ( -2.201 -7.870 -1.198) 8.259 4.653 ( -2.201 -7.665 0.153) 7.977 4.653 ( -2.201 7.665 -0.153) 7.977 4.653 ( -2.201 7.870 1.198) 8.259 5.061 ( -10.724 -4.233 -7.264) 13.627 5.061 ( -10.724 4.233 -7.264) 13.627 5.061 ( -10.724 -4.233 7.264) 13.627 5.061 ( -10.724 4.233 7.264) 13.627 5.508 ( -5.323 -1.062 -9.077) 10.576 5.508 ( -5.323 0.710 -9.061) 10.533 5.508 ( -5.323 -0.710 9.061) 10.533 5.508 ( -5.323 1.062 9.077) 10.576 6.086 ( -0.862 -4.992 -1.539) 5.295 6.086 ( -0.862 -4.941 -1.463) 5.224 6.086 ( -0.862 4.941 1.463) 5.224 6.086 ( -0.862 4.992 1.539) 5.295 6.306 ( -0.552 -2.154 -2.521) 3.361 6.306 ( -0.552 0.684 -2.121) 2.296 6.306 ( -0.552 -0.684 2.121) 2.296 6.306 ( -0.552 2.154 2.521) 3.361 6.933 ( 5.867 -3.733 -4.724) 8.407 6.933 ( 5.867 3.641 -4.692) 8.348 6.933 ( 5.867 -3.641 4.692) 8.348 6.933 ( 5.867 3.733 4.724) 8.407 7.566 ( -3.638 -13.789 -7.863) 16.285 7.566 ( -3.638 -11.292 5.831) 13.220 7.566 ( -3.638 11.292 -5.831) 13.220 7.566 ( -3.638 13.789 7.863) 16.285 8.105 ( 3.313 -5.313 -1.434) 6.424 8.105 ( 3.313 -5.152 1.143) 6.231 8.105 ( 3.313 5.152 -1.143) 6.231 8.105 ( 3.313 5.313 1.434) 6.424 8.889 ( -5.304 -5.377 -3.009) 8.130 8.889 ( -5.304 -3.363 1.109) 6.377 8.889 ( -5.304 3.363 -1.109) 6.377 8.889 ( -5.304 5.377 3.009) 8.130 9.556 ( -8.531 -6.095 -4.007) 11.224 9.556 ( -8.531 -1.123 -0.326) 8.611 9.556 ( -8.531 1.123 0.326) 8.611 9.556 ( -8.531 6.095 4.007) 11.224 10.414 ( 14.354 -4.512 -2.152) 15.200 10.414 ( 14.354 -4.096 1.744) 15.029 10.414 ( 14.354 4.096 -1.744) 15.029 10.414 ( 14.354 4.512 2.152) 15.200 10.885 ( 4.897 -6.307 -1.893) 8.206 10.885 ( 4.897 -5.658 0.367) 7.492 10.885 ( 4.897 5.658 -0.367) 7.492 10.885 ( 4.897 6.307 1.893) 8.206 12.585 ( 23.869 -30.934 -0.583) 39.076 12.585 ( 23.869 -30.933 0.569) 39.076 12.585 ( 23.869 30.933 -0.569) 39.076 12.585 ( 23.869 30.934 0.583) 39.076 16.317 ( -4.473 -1.532 -33.931) 34.259 16.317 ( -4.473 1.379 -33.928) 34.249 16.317 ( -4.473 -1.379 33.928) 34.249 16.317 ( -4.473 1.532 33.931) 34.259 21.529 ( -3.828 -12.637 -18.327) 22.589 21.529 ( -3.828 11.353 -17.950) 21.581 21.529 ( -3.828 -11.353 17.950) 21.581 21.529 ( -3.828 12.637 18.327) 22.589 22.353 ( -3.017 -6.615 -1.158) 7.362 22.353 ( -3.017 -6.576 1.053) 7.311 22.353 ( -3.017 6.576 -1.053) 7.311 22.353 ( -3.017 6.615 1.158) 7.362 ======================= Grid point 246 (74/75) ======================= q-point: ( 0.33 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.018 ( 3.852 -9.727 -1.166) 10.527 2.018 ( 3.852 -9.589 -0.422) 10.343 2.018 ( 3.852 9.589 0.422) 10.343 2.018 ( 3.852 9.727 1.166) 10.527 2.164 ( 4.457 -8.827 -2.309) 10.154 2.164 ( 4.457 -8.262 -1.019) 9.442 2.164 ( 4.457 8.262 1.019) 9.442 2.164 ( 4.457 8.827 2.309) 10.154 3.389 ( -0.967 -6.532 -6.594) 9.332 3.389 ( -0.967 4.523 -5.797) 7.416 3.389 ( -0.967 -4.523 5.797) 7.416 3.389 ( -0.967 6.532 6.594) 9.332 3.761 ( 2.842 -7.291 -8.355) 11.447 3.761 ( 2.842 -1.185 -6.841) 7.502 3.761 ( 2.842 1.185 6.841) 7.502 3.761 ( 2.842 7.291 8.355) 11.447 4.083 ( 0.070 -2.289 -6.736) 7.114 4.083 ( 0.070 1.352 -6.622) 6.759 4.083 ( 0.070 -1.352 6.622) 6.759 4.083 ( 0.070 2.289 6.736) 7.114 4.609 ( -1.715 -4.410 -2.344) 5.281 4.609 ( -1.715 -2.864 -0.706) 3.413 4.609 ( -1.715 2.864 0.706) 3.413 4.609 ( -1.715 4.410 2.344) 5.281 4.853 ( -8.358 -2.998 -6.310) 10.894 4.853 ( -8.358 2.819 -6.274) 10.825 4.853 ( -8.358 -2.819 6.274) 10.825 4.853 ( -8.358 2.998 6.310) 10.894 5.380 ( -7.817 -3.167 -3.863) 9.277 5.380 ( -7.817 3.117 -3.845) 9.252 5.380 ( -7.817 -3.117 3.845) 9.252 5.380 ( -7.817 3.167 3.863) 9.277 6.128 ( 4.140 -6.183 -1.849) 7.667 6.128 ( 4.140 -5.929 1.433) 7.372 6.128 ( 4.140 5.929 -1.433) 7.372 6.128 ( 4.140 6.183 1.849) 7.667 6.287 ( -1.273 -2.843 -1.814) 3.605 6.287 ( -1.273 -1.346 -0.708) 1.983 6.287 ( -1.273 1.346 0.708) 1.983 6.287 ( -1.273 2.843 1.814) 3.605 7.034 ( 4.690 -4.840 -5.739) 8.852 7.034 ( 4.690 4.839 -5.739) 8.851 7.034 ( 4.690 -4.839 5.739) 8.851 7.034 ( 4.690 4.840 5.739) 8.852 7.467 ( -6.065 -12.970 -7.626) 16.222 7.467 ( -6.065 -9.454 4.808) 12.218 7.467 ( -6.065 9.454 -4.808) 12.218 7.467 ( -6.065 12.970 7.626) 16.222 8.225 ( 8.714 -1.434 -2.255) 9.115 8.225 ( 8.714 1.303 -2.220) 9.086 8.225 ( 8.714 -1.303 2.220) 9.086 8.225 ( 8.714 1.434 2.255) 9.115 8.774 ( -6.934 -5.931 -3.298) 9.702 8.774 ( -6.934 -5.798 3.191) 9.586 8.774 ( -6.934 5.798 -3.191) 9.586 8.774 ( -6.934 5.931 3.298) 9.702 9.397 ( -7.381 -4.950 -2.505) 9.233 9.397 ( -7.381 -4.795 2.367) 9.115 9.397 ( -7.381 4.795 -2.367) 9.115 9.397 ( -7.381 4.950 2.505) 9.233 10.653 ( 9.807 -5.276 -2.215) 11.354 10.653 ( 9.807 -4.135 0.366) 10.649 10.653 ( 9.807 4.135 -0.366) 10.649 10.653 ( 9.807 5.276 2.215) 11.354 10.975 ( 4.209 -7.212 -2.309) 8.664 10.975 ( 4.209 -6.363 0.458) 7.643 10.975 ( 4.209 6.363 -0.458) 7.643 10.975 ( 4.209 7.212 2.309) 8.664 13.039 ( 21.453 -23.573 -0.530) 31.878 13.039 ( 21.453 -23.572 0.512) 31.877 13.039 ( 21.453 23.572 -0.512) 31.877 13.039 ( 21.453 23.573 0.530) 31.878 16.219 ( -5.259 -3.222 -22.804) 23.623 16.219 ( -5.259 2.980 -22.789) 23.577 16.219 ( -5.259 -2.980 22.789) 23.577 16.219 ( -5.259 3.222 22.804) 23.623 21.461 ( -3.038 -7.844 -12.279) 14.884 21.461 ( -3.038 6.639 -11.959) 14.012 21.461 ( -3.038 -6.639 11.959) 14.012 21.461 ( -3.038 7.844 12.279) 14.884 22.296 ( -2.617 -4.505 -0.863) 5.281 22.296 ( -2.617 -4.490 0.827) 5.262 22.296 ( -2.617 4.490 -0.827) 5.262 22.296 ( -2.617 4.505 0.863) 5.281 ======================= Grid point 250 (75/75) ======================= q-point: ( 0.44 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.16e-06 1.16e-06 1.16e-06 1.16e-06 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.981 ( -2.188 -4.636 -0.472) 5.148 1.981 ( -2.188 -4.636 0.470) 5.148 1.981 ( -2.188 4.636 -0.470) 5.148 1.981 ( -2.188 4.636 0.472) 5.148 2.357 ( 8.092 -5.896 -1.212) 10.085 2.357 ( 8.092 -5.861 1.134) 10.056 2.357 ( 8.092 5.861 -1.134) 10.056 2.357 ( 8.092 5.896 1.212) 10.085 3.352 ( -1.958 -3.644 -3.622) 5.499 3.352 ( -1.958 0.060 -2.687) 3.325 3.352 ( -1.958 -0.060 2.687) 3.325 3.352 ( -1.958 3.644 3.622) 5.499 3.761 ( -1.511 -2.794 -4.312) 5.356 3.761 ( -1.511 1.243 -3.976) 4.432 3.761 ( -1.511 -1.243 3.976) 4.432 3.761 ( -1.511 2.794 4.312) 5.356 4.082 ( -0.028 -0.949 -2.885) 3.038 4.082 ( -0.028 0.157 -2.817) 2.822 4.082 ( -0.028 -0.157 2.817) 2.822 4.082 ( -0.028 0.949 2.886) 3.038 4.592 ( -0.436 -1.571 -1.516) 2.227 4.592 ( -0.436 1.484 -1.476) 2.138 4.592 ( -0.436 -1.484 1.476) 2.138 4.592 ( -0.436 1.571 1.516) 2.227 4.779 ( -0.154 -1.167 -2.577) 2.833 4.779 ( -0.154 0.357 -2.468) 2.499 4.779 ( -0.154 -0.357 2.468) 2.499 4.779 ( -0.154 1.167 2.577) 2.833 5.245 ( -4.788 -2.044 -1.979) 5.569 5.245 ( -4.788 1.589 -1.785) 5.351 5.245 ( -4.788 -1.589 1.785) 5.351 5.245 ( -4.788 2.044 1.979) 5.569 6.206 ( 3.387 -5.553 -3.578) 7.423 6.206 ( 3.387 -1.689 -0.602) 3.832 6.206 ( 3.387 1.689 0.602) 3.832 6.206 ( 3.387 5.553 3.578) 7.423 6.258 ( -1.887 -3.820 -3.153) 5.300 6.258 ( -1.887 -1.450 -2.095) 3.171 6.258 ( -1.887 1.450 2.095) 3.171 6.258 ( -1.887 3.820 3.153) 5.300 7.112 ( 2.906 -4.044 -4.057) 6.423 7.112 ( 2.906 3.984 -4.031) 6.369 7.112 ( 2.906 -3.984 4.031) 6.369 7.112 ( 2.906 4.044 4.057) 6.423 7.361 ( -3.894 -7.109 -4.558) 9.299 7.361 ( -3.894 -2.396 0.931) 4.665 7.361 ( -3.894 2.396 -0.931) 4.665 7.361 ( -3.894 7.109 4.558) 9.299 8.417 ( 10.545 -1.647 -3.301) 11.172 8.417 ( 10.545 1.629 -3.297) 11.168 8.417 ( 10.545 -1.629 3.297) 11.168 8.417 ( 10.545 1.647 3.301) 11.172 8.616 ( -9.376 -4.328 -3.659) 10.956 8.616 ( -9.376 3.802 -3.389) 10.670 8.616 ( -9.376 -3.802 3.389) 10.670 8.616 ( -9.376 4.328 3.659) 10.956 9.295 ( -2.847 -2.002 -0.779) 3.567 9.295 ( -2.847 -2.002 0.778) 3.567 9.295 ( -2.847 2.002 -0.778) 3.567 9.295 ( -2.847 2.002 0.779) 3.567 10.780 ( 3.300 -2.634 -1.012) 4.342 10.780 ( 3.300 -2.154 0.063) 3.941 10.780 ( 3.300 2.154 -0.063) 3.941 10.780 ( 3.300 2.634 1.012) 4.342 11.035 ( 1.720 -3.420 -1.106) 3.985 11.035 ( 1.720 -3.009 0.221) 3.473 11.035 ( 1.720 3.009 -0.221) 3.473 11.035 ( 1.720 3.420 1.106) 3.985 13.344 ( 8.750 -9.111 -0.316) 12.636 13.344 ( 8.750 -9.110 0.306) 12.635 13.344 ( 8.750 9.110 -0.306) 12.635 13.344 ( 8.750 9.111 0.316) 12.636 16.137 ( -2.577 -1.888 -8.152) 8.755 16.137 ( -2.577 1.748 -8.138) 8.713 16.137 ( -2.577 -1.748 8.138) 8.713 16.137 ( -2.577 1.888 8.152) 8.756 21.420 ( -1.110 -2.633 -4.343) 5.199 21.420 ( -1.110 2.178 -4.230) 4.885 21.420 ( -1.110 -2.178 4.230) 4.885 21.420 ( -1.110 2.633 4.343) 5.199 22.260 ( -1.035 -1.590 -0.329) 1.926 22.260 ( -1.035 -1.587 0.322) 1.922 22.260 ( -1.035 1.587 -0.322) 1.922 22.260 ( -1.035 1.590 0.329) 1.926 =================== 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 3/24192 10.0 953.083 905.809 709.686 0.000 0.000 -0.000 3/24192 20.0 231.042 249.757 150.093 0.000 0.000 -0.000 3/24192 30.0 95.037 100.583 55.835 0.000 0.000 -0.000 3/24192 40.0 50.366 52.422 28.028 0.000 0.000 -0.000 3/24192 50.0 31.497 32.491 17.017 0.000 0.000 -0.000 3/24192 60.0 22.018 22.587 11.694 0.000 0.000 -0.000 3/24192 70.0 16.616 16.974 8.728 0.000 0.000 -0.000 3/24192 80.0 13.236 13.475 6.899 0.000 0.000 -0.000 3/24192 90.0 10.969 11.135 5.684 0.000 0.000 -0.000 3/24192 100.0 9.365 9.482 4.830 0.000 0.000 -0.000 3/24192 110.0 8.179 8.263 4.205 0.000 0.000 -0.000 3/24192 120.0 7.272 7.333 3.732 0.000 0.000 -0.000 3/24192 130.0 6.558 6.602 3.364 0.000 0.000 -0.000 3/24192 140.0 5.983 6.013 3.072 0.000 0.000 -0.000 3/24192 150.0 5.510 5.530 2.836 0.000 0.000 -0.000 3/24192 160.0 5.114 5.125 2.641 0.000 0.000 -0.000 3/24192 170.0 4.778 4.782 2.479 0.000 0.000 -0.000 3/24192 180.0 4.488 4.487 2.342 0.000 0.000 -0.000 3/24192 190.0 4.236 4.230 2.224 0.000 0.000 -0.000 3/24192 200.0 4.015 4.004 2.121 0.000 0.000 -0.000 3/24192 210.0 3.818 3.804 2.031 0.000 0.000 -0.000 3/24192 220.0 3.642 3.625 1.951 0.000 0.000 -0.000 3/24192 230.0 3.484 3.464 1.879 0.000 0.000 -0.000 3/24192 240.0 3.340 3.318 1.814 0.000 0.000 -0.000 3/24192 250.0 3.210 3.185 1.755 0.000 0.000 -0.000 3/24192 260.0 3.090 3.063 1.701 0.000 0.000 -0.000 3/24192 270.0 2.979 2.951 1.651 0.000 0.000 -0.000 3/24192 280.0 2.877 2.848 1.604 0.000 0.000 -0.000 3/24192 290.0 2.783 2.752 1.561 0.000 0.000 -0.000 3/24192 300.0 2.695 2.663 1.520 0.000 0.000 -0.000 3/24192 310.0 2.612 2.580 1.481 0.000 0.000 -0.000 3/24192 320.0 2.535 2.502 1.445 0.000 0.000 -0.000 3/24192 330.0 2.463 2.429 1.411 0.000 0.000 -0.000 3/24192 340.0 2.395 2.361 1.378 0.000 0.000 -0.000 3/24192 350.0 2.331 2.296 1.347 0.000 0.000 -0.000 3/24192 360.0 2.270 2.235 1.318 0.000 0.000 -0.000 3/24192 370.0 2.212 2.177 1.290 0.000 0.000 -0.000 3/24192 380.0 2.158 2.122 1.262 0.000 0.000 -0.000 3/24192 390.0 2.106 2.070 1.237 0.000 0.000 -0.000 3/24192 400.0 2.056 2.021 1.212 0.000 0.000 -0.000 3/24192 410.0 2.009 1.973 1.188 0.000 0.000 -0.000 3/24192 420.0 1.964 1.928 1.165 0.000 0.000 -0.000 3/24192 430.0 1.921 1.886 1.143 0.000 0.000 -0.000 3/24192 440.0 1.880 1.845 1.121 0.000 0.000 -0.000 3/24192 450.0 1.841 1.805 1.101 0.000 0.000 -0.000 3/24192 460.0 1.803 1.768 1.081 0.000 0.000 -0.000 3/24192 470.0 1.767 1.732 1.062 0.000 0.000 -0.000 3/24192 480.0 1.732 1.697 1.043 0.000 0.000 -0.000 3/24192 490.0 1.699 1.664 1.025 0.000 0.000 -0.000 3/24192 500.0 1.667 1.632 1.008 0.000 0.000 -0.000 3/24192 510.0 1.636 1.601 0.991 0.000 0.000 -0.000 3/24192 520.0 1.606 1.572 0.975 0.000 0.000 -0.000 3/24192 530.0 1.577 1.543 0.959 0.000 0.000 -0.000 3/24192 540.0 1.549 1.516 0.944 0.000 0.000 -0.000 3/24192 550.0 1.522 1.489 0.929 0.000 0.000 -0.000 3/24192 560.0 1.497 1.464 0.915 0.000 0.000 -0.000 3/24192 570.0 1.472 1.439 0.901 0.000 0.000 -0.000 3/24192 580.0 1.447 1.415 0.887 0.000 0.000 -0.000 3/24192 590.0 1.424 1.392 0.874 0.000 0.000 -0.000 3/24192 600.0 1.401 1.369 0.861 0.000 0.000 -0.000 3/24192 610.0 1.379 1.348 0.849 0.000 0.000 -0.000 3/24192 620.0 1.358 1.327 0.837 0.000 0.000 -0.000 3/24192 630.0 1.337 1.306 0.825 0.000 0.000 -0.000 3/24192 640.0 1.317 1.286 0.813 0.000 0.000 -0.000 3/24192 650.0 1.298 1.267 0.802 0.000 0.000 -0.000 3/24192 660.0 1.279 1.249 0.791 0.000 0.000 -0.000 3/24192 670.0 1.261 1.230 0.781 0.000 0.000 -0.000 3/24192 680.0 1.243 1.213 0.770 0.000 0.000 -0.000 3/24192 690.0 1.225 1.196 0.760 0.000 0.000 -0.000 3/24192 700.0 1.208 1.179 0.750 0.000 0.000 -0.000 3/24192 710.0 1.192 1.163 0.741 0.000 0.000 -0.000 3/24192 720.0 1.176 1.147 0.731 0.000 0.000 -0.000 3/24192 730.0 1.161 1.132 0.722 0.000 0.000 -0.000 3/24192 740.0 1.145 1.117 0.713 0.000 0.000 -0.000 3/24192 750.0 1.131 1.103 0.705 0.000 0.000 -0.000 3/24192 760.0 1.116 1.088 0.696 0.000 0.000 -0.000 3/24192 770.0 1.102 1.075 0.688 0.000 0.000 -0.000 3/24192 780.0 1.088 1.061 0.680 0.000 0.000 -0.000 3/24192 790.0 1.075 1.048 0.672 0.000 0.000 -0.000 3/24192 800.0 1.062 1.035 0.664 0.000 0.000 -0.000 3/24192 810.0 1.049 1.023 0.657 0.000 0.000 -0.000 3/24192 820.0 1.037 1.011 0.649 0.000 0.000 -0.000 3/24192 830.0 1.025 0.999 0.642 0.000 0.000 -0.000 3/24192 840.0 1.013 0.987 0.635 0.000 0.000 -0.000 3/24192 850.0 1.001 0.976 0.628 0.000 0.000 -0.000 3/24192 860.0 0.990 0.965 0.621 0.000 0.000 -0.000 3/24192 870.0 0.979 0.954 0.614 0.000 0.000 -0.000 3/24192 880.0 0.968 0.943 0.608 0.000 0.000 -0.000 3/24192 890.0 0.957 0.933 0.601 0.000 0.000 -0.000 3/24192 900.0 0.947 0.923 0.595 0.000 0.000 -0.000 3/24192 910.0 0.937 0.913 0.589 0.000 0.000 -0.000 3/24192 920.0 0.927 0.903 0.583 0.000 0.000 -0.000 3/24192 930.0 0.917 0.893 0.577 0.000 0.000 -0.000 3/24192 940.0 0.908 0.884 0.571 0.000 0.000 -0.000 3/24192 950.0 0.898 0.875 0.566 0.000 0.000 -0.000 3/24192 960.0 0.889 0.866 0.560 0.000 0.000 -0.000 3/24192 970.0 0.880 0.857 0.555 0.000 0.000 -0.000 3/24192 980.0 0.871 0.849 0.549 0.000 0.000 -0.000 3/24192 990.0 0.863 0.840 0.544 0.000 0.000 -0.000 3/24192 1000.0 0.854 0.832 0.539 0.000 0.000 -0.000 3/24192 Thermal conductivity related properties were written into "kappa-m984.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 03:33:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|