----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:52:49]------------------------- 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: P6_3/m (176) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.639935917306316 0.000000000000000 0.000000000000000 b -3.319967958653158 5.750353183887999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.585791779999999 Atomic positions (fractional): *1 O 0.02177181268290 0.79004282274912 0.60563939184036 15.999 2 O 0.79004282274912 0.76827101006622 0.10563939184036 15.999 3 O 0.23172898993378 0.02177181268290 0.10563939184036 15.999 4 O 0.76827101006622 0.97822818731710 0.60563939184036 15.999 5 O 0.20995717725088 0.23172898993378 0.60563939184036 15.999 6 O 0.97822818731710 0.20995717725088 0.10563939184036 15.999 7 O 0.97822818731710 0.20995717725088 0.39436060815964 15.999 8 O 0.20995717725088 0.23172898993378 0.89436060815964 15.999 9 O 0.76827101006622 0.97822818731710 0.89436060815964 15.999 10 O 0.23172898993378 0.02177181268290 0.39436060815964 15.999 11 O 0.79004282274912 0.76827101006622 0.39436060815964 15.999 12 O 0.02177181268290 0.79004282274912 0.89436060815964 15.999 *13 O 0.41876695949037 0.92782921790936 0.75000000000000 15.999 14 O 0.92782921790936 0.50906225841899 0.25000000000000 15.999 15 O 0.49093774158101 0.41876695949037 0.25000000000000 15.999 16 O 0.50906225841899 0.58123304050963 0.75000000000000 15.999 17 O 0.07217078209064 0.49093774158101 0.75000000000000 15.999 18 O 0.58123304050963 0.07217078209064 0.25000000000000 15.999 *19 Si 0.86843656268646 0.23307105350270 0.25000000000000 28.085 20 Si 0.23307105350270 0.36463449081624 0.75000000000000 28.085 21 Si 0.63536550918376 0.86843656268646 0.75000000000000 28.085 22 Si 0.36463449081624 0.13156343731354 0.25000000000000 28.085 23 Si 0.76692894649730 0.63536550918376 0.25000000000000 28.085 24 Si 0.13156343731354 0.76692894649730 0.75000000000000 28.085 *25 Si 0.00000000000000 0.00000000000000 0.50000000000000 28.085 26 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 *27 K 0.66666666666667 0.33333333333333 0.55686993704005 39.098 28 K 0.33333333333333 0.66666666666667 0.05686993704005 39.098 29 K 0.33333333333333 0.66666666666667 0.44313006295995 39.098 30 K 0.66666666666667 0.33333333333333 0.94313006295995 39.098 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.639935917306316 0.000000000000000 0.000000000000000 b -3.319967958653158 5.750353183887999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.585791779999999 Atomic positions (fractional): *1 O 0.02177181268290 0.79004282274912 0.60563939184036 15.999 > 1 2 O 0.79004282274912 0.76827101006622 0.10563939184036 15.999 > 2 3 O 0.23172898993378 0.02177181268290 0.10563939184036 15.999 > 3 4 O 0.76827101006622 0.97822818731710 0.60563939184036 15.999 > 4 5 O 0.20995717725088 0.23172898993378 0.60563939184036 15.999 > 5 6 O 0.97822818731710 0.20995717725088 0.10563939184036 15.999 > 6 7 O 0.97822818731710 0.20995717725088 0.39436060815964 15.999 > 7 8 O 0.20995717725088 0.23172898993378 0.89436060815964 15.999 > 8 9 O 0.76827101006622 0.97822818731710 0.89436060815964 15.999 > 9 10 O 0.23172898993378 0.02177181268290 0.39436060815964 15.999 > 10 11 O 0.79004282274912 0.76827101006622 0.39436060815964 15.999 > 11 12 O 0.02177181268290 0.79004282274912 0.89436060815964 15.999 > 12 *13 O 0.41876695949037 0.92782921790936 0.75000000000000 15.999 > 13 14 O 0.92782921790936 0.50906225841899 0.25000000000000 15.999 > 14 15 O 0.49093774158101 0.41876695949037 0.25000000000000 15.999 > 15 16 O 0.50906225841899 0.58123304050963 0.75000000000000 15.999 > 16 17 O 0.07217078209064 0.49093774158101 0.75000000000000 15.999 > 17 18 O 0.58123304050963 0.07217078209064 0.25000000000000 15.999 > 18 *19 Si 0.86843656268646 0.23307105350270 0.25000000000000 28.085 > 19 20 Si 0.23307105350270 0.36463449081624 0.75000000000000 28.085 > 20 21 Si 0.63536550918376 0.86843656268646 0.75000000000000 28.085 > 21 22 Si 0.36463449081624 0.13156343731354 0.25000000000000 28.085 > 22 23 Si 0.76692894649730 0.63536550918376 0.25000000000000 28.085 > 23 24 Si 0.13156343731354 0.76692894649730 0.75000000000000 28.085 > 24 *25 Si 0.00000000000000 0.00000000000000 0.50000000000000 28.085 > 25 26 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 > 26 *27 K 0.66666666666667 0.33333333333333 0.55686993704005 39.098 > 27 28 K 0.33333333333333 0.66666666666667 0.05686993704005 39.098 > 28 29 K 0.33333333333333 0.66666666666667 0.44313006295995 39.098 > 29 30 K 0.66666666666667 0.33333333333333 0.94313006295995 39.098 > 30 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.279871834612631 0.000000000000000 0.000000000000000 b -6.639935917306316 11.500706367775997 0.000000000000000 c 0.000000000000000 0.000000000000000 9.585791779999999 Atomic positions (fractional): *1 O 0.01088590634145 0.39502141137456 0.60563939184036 15.999 > 1 2 O 0.51088590634145 0.39502141137456 0.60563939184036 15.999 > 1 3 O 0.01088590634145 0.89502141137456 0.60563939184036 15.999 > 1 4 O 0.51088590634145 0.89502141137456 0.60563939184036 15.999 > 1 5 O 0.39502141137456 0.38413550503311 0.10563939184036 15.999 > 2 6 O 0.89502141137456 0.38413550503311 0.10563939184036 15.999 > 2 7 O 0.39502141137456 0.88413550503311 0.10563939184036 15.999 > 2 8 O 0.89502141137456 0.88413550503311 0.10563939184036 15.999 > 2 9 O 0.11586449496689 0.01088590634145 0.10563939184036 15.999 > 3 10 O 0.61586449496689 0.01088590634145 0.10563939184036 15.999 > 3 11 O 0.11586449496689 0.51088590634145 0.10563939184036 15.999 > 3 12 O 0.61586449496689 0.51088590634145 0.10563939184036 15.999 > 3 13 O 0.38413550503311 0.48911409365855 0.60563939184036 15.999 > 4 14 O 0.88413550503311 0.48911409365855 0.60563939184036 15.999 > 4 15 O 0.38413550503311 0.98911409365855 0.60563939184036 15.999 > 4 16 O 0.88413550503311 0.98911409365855 0.60563939184036 15.999 > 4 17 O 0.10497858862544 0.11586449496689 0.60563939184036 15.999 > 5 18 O 0.60497858862544 0.11586449496689 0.60563939184036 15.999 > 5 19 O 0.10497858862544 0.61586449496689 0.60563939184036 15.999 > 5 20 O 0.60497858862544 0.61586449496689 0.60563939184036 15.999 > 5 21 O 0.48911409365855 0.10497858862544 0.10563939184036 15.999 > 6 22 O 0.98911409365855 0.10497858862544 0.10563939184036 15.999 > 6 23 O 0.48911409365855 0.60497858862544 0.10563939184036 15.999 > 6 24 O 0.98911409365855 0.60497858862544 0.10563939184036 15.999 > 6 25 O 0.48911409365855 0.10497858862544 0.39436060815964 15.999 > 7 26 O 0.98911409365855 0.10497858862544 0.39436060815964 15.999 > 7 27 O 0.48911409365855 0.60497858862544 0.39436060815964 15.999 > 7 28 O 0.98911409365855 0.60497858862544 0.39436060815964 15.999 > 7 29 O 0.10497858862544 0.11586449496689 0.89436060815964 15.999 > 8 30 O 0.60497858862544 0.11586449496689 0.89436060815964 15.999 > 8 31 O 0.10497858862544 0.61586449496689 0.89436060815964 15.999 > 8 32 O 0.60497858862544 0.61586449496689 0.89436060815964 15.999 > 8 33 O 0.38413550503311 0.48911409365855 0.89436060815964 15.999 > 9 34 O 0.88413550503311 0.48911409365855 0.89436060815964 15.999 > 9 35 O 0.38413550503311 0.98911409365855 0.89436060815964 15.999 > 9 36 O 0.88413550503311 0.98911409365855 0.89436060815964 15.999 > 9 37 O 0.11586449496689 0.01088590634145 0.39436060815964 15.999 > 10 38 O 0.61586449496689 0.01088590634145 0.39436060815964 15.999 > 10 39 O 0.11586449496689 0.51088590634145 0.39436060815964 15.999 > 10 40 O 0.61586449496689 0.51088590634145 0.39436060815964 15.999 > 10 41 O 0.39502141137456 0.38413550503311 0.39436060815964 15.999 > 11 42 O 0.89502141137456 0.38413550503311 0.39436060815964 15.999 > 11 43 O 0.39502141137456 0.88413550503311 0.39436060815964 15.999 > 11 44 O 0.89502141137456 0.88413550503311 0.39436060815964 15.999 > 11 45 O 0.01088590634145 0.39502141137456 0.89436060815964 15.999 > 12 46 O 0.51088590634145 0.39502141137456 0.89436060815964 15.999 > 12 47 O 0.01088590634145 0.89502141137456 0.89436060815964 15.999 > 12 48 O 0.51088590634145 0.89502141137456 0.89436060815964 15.999 > 12 *49 O 0.20938347974518 0.46391460895468 0.75000000000000 15.999 > 13 50 O 0.70938347974518 0.46391460895468 0.75000000000000 15.999 > 13 51 O 0.20938347974518 0.96391460895468 0.75000000000000 15.999 > 13 52 O 0.70938347974518 0.96391460895468 0.75000000000000 15.999 > 13 53 O 0.46391460895468 0.25453112920950 0.25000000000000 15.999 > 14 54 O 0.96391460895468 0.25453112920950 0.25000000000000 15.999 > 14 55 O 0.46391460895468 0.75453112920950 0.25000000000000 15.999 > 14 56 O 0.96391460895468 0.75453112920950 0.25000000000000 15.999 > 14 57 O 0.24546887079050 0.20938347974518 0.25000000000000 15.999 > 15 58 O 0.74546887079050 0.20938347974518 0.25000000000000 15.999 > 15 59 O 0.24546887079050 0.70938347974518 0.25000000000000 15.999 > 15 60 O 0.74546887079050 0.70938347974518 0.25000000000000 15.999 > 15 61 O 0.25453112920950 0.29061652025482 0.75000000000000 15.999 > 16 62 O 0.75453112920950 0.29061652025482 0.75000000000000 15.999 > 16 63 O 0.25453112920950 0.79061652025482 0.75000000000000 15.999 > 16 64 O 0.75453112920950 0.79061652025482 0.75000000000000 15.999 > 16 65 O 0.03608539104532 0.24546887079050 0.75000000000000 15.999 > 17 66 O 0.53608539104532 0.24546887079050 0.75000000000000 15.999 > 17 67 O 0.03608539104532 0.74546887079050 0.75000000000000 15.999 > 17 68 O 0.53608539104532 0.74546887079050 0.75000000000000 15.999 > 17 69 O 0.29061652025482 0.03608539104532 0.25000000000000 15.999 > 18 70 O 0.79061652025482 0.03608539104532 0.25000000000000 15.999 > 18 71 O 0.29061652025482 0.53608539104532 0.25000000000000 15.999 > 18 72 O 0.79061652025482 0.53608539104532 0.25000000000000 15.999 > 18 *73 Si 0.43421828134323 0.11653552675135 0.25000000000000 28.085 > 19 74 Si 0.93421828134323 0.11653552675135 0.25000000000000 28.085 > 19 75 Si 0.43421828134323 0.61653552675135 0.25000000000000 28.085 > 19 76 Si 0.93421828134323 0.61653552675135 0.25000000000000 28.085 > 19 77 Si 0.11653552675135 0.18231724540812 0.75000000000000 28.085 > 20 78 Si 0.61653552675135 0.18231724540812 0.75000000000000 28.085 > 20 79 Si 0.11653552675135 0.68231724540812 0.75000000000000 28.085 > 20 80 Si 0.61653552675135 0.68231724540812 0.75000000000000 28.085 > 20 81 Si 0.31768275459188 0.43421828134323 0.75000000000000 28.085 > 21 82 Si 0.81768275459188 0.43421828134323 0.75000000000000 28.085 > 21 83 Si 0.31768275459188 0.93421828134323 0.75000000000000 28.085 > 21 84 Si 0.81768275459188 0.93421828134323 0.75000000000000 28.085 > 21 85 Si 0.18231724540812 0.06578171865677 0.25000000000000 28.085 > 22 86 Si 0.68231724540812 0.06578171865677 0.25000000000000 28.085 > 22 87 Si 0.18231724540812 0.56578171865677 0.25000000000000 28.085 > 22 88 Si 0.68231724540812 0.56578171865677 0.25000000000000 28.085 > 22 89 Si 0.38346447324865 0.31768275459188 0.25000000000000 28.085 > 23 90 Si 0.88346447324865 0.31768275459188 0.25000000000000 28.085 > 23 91 Si 0.38346447324865 0.81768275459188 0.25000000000000 28.085 > 23 92 Si 0.88346447324865 0.81768275459188 0.25000000000000 28.085 > 23 93 Si 0.06578171865677 0.38346447324865 0.75000000000000 28.085 > 24 94 Si 0.56578171865677 0.38346447324865 0.75000000000000 28.085 > 24 95 Si 0.06578171865677 0.88346447324865 0.75000000000000 28.085 > 24 96 Si 0.56578171865677 0.88346447324865 0.75000000000000 28.085 > 24 *97 Si 0.00000000000000 0.00000000000000 0.50000000000000 28.085 > 25 98 Si 0.50000000000000 0.00000000000000 0.50000000000000 28.085 > 25 99 Si 0.00000000000000 0.50000000000000 0.50000000000000 28.085 > 25 100 Si 0.50000000000000 0.50000000000000 0.50000000000000 28.085 > 25 101 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 > 26 102 Si 0.50000000000000 0.00000000000000 0.00000000000000 28.085 > 26 103 Si 0.00000000000000 0.50000000000000 0.00000000000000 28.085 > 26 104 Si 0.50000000000000 0.50000000000000 0.00000000000000 28.085 > 26 *105 K 0.33333333333333 0.16666666666667 0.55686993704005 39.098 > 27 106 K 0.83333333333333 0.16666666666667 0.55686993704005 39.098 > 27 107 K 0.33333333333333 0.66666666666667 0.55686993704005 39.098 > 27 108 K 0.83333333333333 0.66666666666667 0.55686993704005 39.098 > 27 109 K 0.16666666666667 0.33333333333333 0.05686993704005 39.098 > 28 110 K 0.66666666666667 0.33333333333333 0.05686993704005 39.098 > 28 111 K 0.16666666666667 0.83333333333333 0.05686993704005 39.098 > 28 112 K 0.66666666666667 0.83333333333333 0.05686993704005 39.098 > 28 113 K 0.16666666666667 0.33333333333333 0.44313006295995 39.098 > 29 114 K 0.66666666666667 0.33333333333333 0.44313006295995 39.098 > 29 115 K 0.16666666666667 0.83333333333333 0.44313006295995 39.098 > 29 116 K 0.66666666666667 0.83333333333333 0.44313006295995 39.098 > 29 117 K 0.33333333333333 0.16666666666667 0.94313006295995 39.098 > 30 118 K 0.83333333333333 0.16666666666667 0.94313006295995 39.098 > 30 119 K 0.33333333333333 0.66666666666667 0.94313006295995 39.098 > 30 120 K 0.83333333333333 0.66666666666667 0.94313006295995 39.098 > 30 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.7480088 -0.0000005 0.0000000 0.0000005 2.7480088 0.0000000 0.0000000 0.0000000 2.7890652 -------------------------- Born effective charges -------------------------- 1 O -1.6889081 0.3612419 -0.5582186 0.3202705 -1.5596556 0.3561504 -0.4975245 0.2785729 -2.1054483 2 O -1.2968652 -0.0939245 0.0293260 -0.1348958 -1.9516985 0.6615067 -0.0075110 0.5701553 -2.1054483 3 O -1.8870723 -0.2058604 -0.5875446 -0.2468317 -1.3614914 -0.3053563 -0.4900134 -0.2915824 -2.1054483 4 O -1.8870723 -0.2058604 0.5875446 -0.2468317 -1.3614914 0.3053563 0.4900134 0.2915824 -2.1054483 5 O -1.2968652 -0.0939245 -0.0293260 -0.1348958 -1.9516985 -0.6615067 0.0075110 -0.5701553 -2.1054483 6 O -1.6889081 0.3612419 0.5582186 0.3202705 -1.5596556 -0.3561504 0.4975245 -0.2785729 -2.1054483 7 O -1.6889081 0.3612419 -0.5582186 0.3202705 -1.5596556 0.3561504 -0.4975245 0.2785729 -2.1054483 8 O -1.2968652 -0.0939245 0.0293260 -0.1348958 -1.9516985 0.6615067 -0.0075110 0.5701553 -2.1054483 9 O -1.8870723 -0.2058604 -0.5875446 -0.2468317 -1.3614914 -0.3053563 -0.4900134 -0.2915824 -2.1054483 10 O -1.8870723 -0.2058604 0.5875446 -0.2468317 -1.3614914 0.3053563 0.4900134 0.2915824 -2.1054483 11 O -1.2968652 -0.0939245 -0.0293260 -0.1348958 -1.9516985 -0.6615067 0.0075110 -0.5701553 -2.1054483 12 O -1.6889081 0.3612419 0.5582186 0.3202705 -1.5596556 -0.3561504 0.4975245 -0.2785729 -2.1054483 13 O -2.7057017 -0.2557712 0.0000000 -0.2048977 -1.3998748 0.0000000 -0.0000000 0.0000000 -1.1076001 14 O -1.9258070 0.6551702 0.0000000 0.7060436 -2.1797695 0.0000000 -0.0000000 0.0000000 -1.1076001 15 O -1.5268560 -0.4757092 0.0000000 -0.4248357 -2.5787205 0.0000000 -0.0000000 0.0000000 -1.1076001 16 O -1.5268560 -0.4757092 0.0000000 -0.4248357 -2.5787205 0.0000000 -0.0000000 0.0000000 -1.1076001 17 O -1.9258070 0.6551702 0.0000000 0.7060436 -2.1797695 0.0000000 -0.0000000 0.0000000 -1.1076001 18 O -2.7057017 -0.2557712 0.0000000 -0.2048977 -1.3998748 0.0000000 -0.0000000 0.0000000 -1.1076001 19 Si 3.3704117 -0.2295283 0.0000000 -0.4140887 2.9618404 0.0000000 -0.0000000 0.0000000 2.9899328 20 Si 2.7852889 0.0762679 0.0000000 -0.1082925 3.5469632 0.0000000 -0.0000000 0.0000000 2.9899328 21 Si 3.3426776 0.4301010 0.0000000 0.2455406 2.9895745 0.0000000 -0.0000000 0.0000000 2.9899328 22 Si 3.3426776 0.4301010 0.0000000 0.2455406 2.9895745 0.0000000 -0.0000000 0.0000000 2.9899328 23 Si 2.7852889 0.0762679 0.0000000 -0.1082925 3.5469632 0.0000000 -0.0000000 0.0000000 2.9899328 24 Si 3.3704117 -0.2295283 0.0000000 -0.4140887 2.9618404 0.0000000 -0.0000000 0.0000000 2.9899328 25 Si 3.8239841 -0.3537795 0.0000000 0.3537795 3.8239841 0.0000000 -0.0000000 0.0000000 4.7096217 26 Si 3.8239841 -0.3537795 0.0000000 0.3537795 3.8239841 0.0000000 -0.0000000 0.0000000 4.7096217 27 K 1.2908468 0.0151675 0.0000000 -0.0151675 1.2908468 0.0000000 -0.0000000 0.0000000 1.1380350 28 K 1.2908468 0.0151675 0.0000000 -0.0151675 1.2908468 0.0000000 -0.0000000 0.0000000 1.1380350 29 K 1.2908468 0.0151675 0.0000000 -0.0151675 1.2908468 0.0000000 -0.0000000 0.0000000 1.1380350 30 K 1.2908468 0.0151675 0.0000000 -0.0151675 1.2908468 0.0000000 -0.0000000 0.0000000 1.1380350 ---------------------------------------------------------------------------- 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: 360/360 Permutation basis: 16560/16560 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1440 Number of blocks in projector: 686 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 740 Use submatrix version of eigh solver. (1) Block: 500 / 740 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 740 / 740 (1) 229 eigenvectors found. (1) Complementary block size: 26 (1) Compute compressed projector. (1) Use standard solver. (1) 11 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 500 Use submatrix version of eigh solver. (1) Block: 500 / 500 (2) Block: 250 / 500 (2) 246 eigenvectors found. (2) Block: 500 / 500 (2) 246 eigenvectors found. (2) Complementary block size: 8 (2) Compute compressed projector. (2) Use standard solver. (2) 4 eigenvectors found. (1) 496 eigenvectors found. (1) Complementary block size: 4 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 200 Use standard eigh solver. Tree of FC basis block matrices: - (1440, 1416), data: False |-- (200, 195), data: True |-- (500, 496), data: False |-- (500, 496), data: False |-- (500, 4), data: (500, 8) @ (8, 4) |-- (250, 246), data: True |-- (250, 246), data: True |-- (740, 725), data: False |-- (740, 11), data: (740, 26) @ (26, 11) |-- (240, 229), data: True |-- (500, 485), data: False |-- (500, 11), data: (500, 26) @ (26, 11) |-- (250, 236), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.007 Solver_block: 100 / 320 - Time: 1.988 Solver_block: 200 / 320 - Time: 2.013 Solver_block: 300 / 320 - Time: 2.010 Solver_block: 320 / 320 - Time: 0.469 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.514 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 360/360 Permutation basis: 16560/16560 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1440 Number of blocks in projector: 686 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 740 Use submatrix version of eigh solver. (1) Block: 500 / 740 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 740 / 740 (1) 229 eigenvectors found. (1) Complementary block size: 26 (1) Compute compressed projector. (1) Use standard solver. (1) 11 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 500 Use submatrix version of eigh solver. (1) Block: 500 / 500 (2) Block: 250 / 500 (2) 246 eigenvectors found. (2) Block: 500 / 500 (2) 246 eigenvectors found. (2) Complementary block size: 8 (2) Compute compressed projector. (2) Use standard solver. (2) 4 eigenvectors found. (1) 496 eigenvectors found. (1) Complementary block size: 4 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 200 Use standard eigh solver. Tree of FC basis block matrices: - (1440, 1416), data: False |-- (200, 195), data: True |-- (500, 496), data: False |-- (500, 496), data: False |-- (500, 4), data: (500, 8) @ (8, 4) |-- (250, 246), data: True |-- (250, 246), data: True |-- (740, 725), data: False |-- (740, 11), data: (740, 26) @ (26, 11) |-- (240, 229), data: True |-- (500, 485), data: False |-- (500, 11), data: (500, 26) @ (26, 11) |-- (250, 236), data: True |-- (250, 238), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:53:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:53:11]------------------------- 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: P6_3/m (176) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.639935917306316 0.000000000000000 0.000000000000000 b -3.319967958653158 5.750353183887999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.585791779999999 Atomic positions (fractional): 1 O 0.02177181268290 0.79004282274912 0.60563939184036 15.999 2 O 0.79004282274912 0.76827101006622 0.10563939184036 15.999 3 O 0.23172898993378 0.02177181268290 0.10563939184036 15.999 4 O 0.76827101006622 0.97822818731710 0.60563939184036 15.999 5 O 0.20995717725088 0.23172898993378 0.60563939184036 15.999 6 O 0.97822818731710 0.20995717725088 0.10563939184036 15.999 7 O 0.97822818731710 0.20995717725088 0.39436060815964 15.999 8 O 0.20995717725088 0.23172898993378 0.89436060815964 15.999 9 O 0.76827101006622 0.97822818731710 0.89436060815964 15.999 10 O 0.23172898993378 0.02177181268290 0.39436060815964 15.999 11 O 0.79004282274912 0.76827101006622 0.39436060815964 15.999 12 O 0.02177181268290 0.79004282274912 0.89436060815964 15.999 13 O 0.41876695949037 0.92782921790936 0.75000000000000 15.999 14 O 0.92782921790936 0.50906225841899 0.25000000000000 15.999 15 O 0.49093774158101 0.41876695949037 0.25000000000000 15.999 16 O 0.50906225841899 0.58123304050963 0.75000000000000 15.999 17 O 0.07217078209064 0.49093774158101 0.75000000000000 15.999 18 O 0.58123304050963 0.07217078209064 0.25000000000000 15.999 19 Si 0.86843656268646 0.23307105350270 0.25000000000000 28.085 20 Si 0.23307105350270 0.36463449081624 0.75000000000000 28.085 21 Si 0.63536550918376 0.86843656268646 0.75000000000000 28.085 22 Si 0.36463449081624 0.13156343731354 0.25000000000000 28.085 23 Si 0.76692894649730 0.63536550918376 0.25000000000000 28.085 24 Si 0.13156343731354 0.76692894649730 0.75000000000000 28.085 25 Si 0.00000000000000 0.00000000000000 0.50000000000000 28.085 26 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 27 K 0.66666666666667 0.33333333333333 0.55686993704005 39.098 28 K 0.33333333333333 0.66666666666667 0.05686993704005 39.098 29 K 0.33333333333333 0.66666666666667 0.44313006295995 39.098 30 K 0.66666666666667 0.33333333333333 0.94313006295995 39.098 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.279871834612631 0.000000000000000 0.000000000000000 b -6.639935917306316 11.500706367775997 0.000000000000000 c 0.000000000000000 0.000000000000000 9.585791779999999 Atomic positions (fractional): 1 O 0.01088590634145 0.39502141137456 0.60563939184036 15.999 > 1 2 O 0.51088590634145 0.39502141137456 0.60563939184036 15.999 > 1 3 O 0.01088590634145 0.89502141137456 0.60563939184036 15.999 > 1 4 O 0.51088590634145 0.89502141137456 0.60563939184036 15.999 > 1 5 O 0.39502141137456 0.38413550503311 0.10563939184036 15.999 > 5 6 O 0.89502141137456 0.38413550503311 0.10563939184036 15.999 > 5 7 O 0.39502141137456 0.88413550503311 0.10563939184036 15.999 > 5 8 O 0.89502141137456 0.88413550503311 0.10563939184036 15.999 > 5 9 O 0.11586449496689 0.01088590634145 0.10563939184036 15.999 > 9 10 O 0.61586449496689 0.01088590634145 0.10563939184036 15.999 > 9 11 O 0.11586449496689 0.51088590634145 0.10563939184036 15.999 > 9 12 O 0.61586449496689 0.51088590634145 0.10563939184036 15.999 > 9 13 O 0.38413550503311 0.48911409365855 0.60563939184036 15.999 > 13 14 O 0.88413550503311 0.48911409365855 0.60563939184036 15.999 > 13 15 O 0.38413550503311 0.98911409365855 0.60563939184036 15.999 > 13 16 O 0.88413550503311 0.98911409365855 0.60563939184036 15.999 > 13 17 O 0.10497858862544 0.11586449496689 0.60563939184036 15.999 > 17 18 O 0.60497858862544 0.11586449496689 0.60563939184036 15.999 > 17 19 O 0.10497858862544 0.61586449496689 0.60563939184036 15.999 > 17 20 O 0.60497858862544 0.61586449496689 0.60563939184036 15.999 > 17 21 O 0.48911409365855 0.10497858862544 0.10563939184036 15.999 > 21 22 O 0.98911409365855 0.10497858862544 0.10563939184036 15.999 > 21 23 O 0.48911409365855 0.60497858862544 0.10563939184036 15.999 > 21 24 O 0.98911409365855 0.60497858862544 0.10563939184036 15.999 > 21 25 O 0.48911409365855 0.10497858862544 0.39436060815964 15.999 > 25 26 O 0.98911409365855 0.10497858862544 0.39436060815964 15.999 > 25 27 O 0.48911409365855 0.60497858862544 0.39436060815964 15.999 > 25 28 O 0.98911409365855 0.60497858862544 0.39436060815964 15.999 > 25 29 O 0.10497858862544 0.11586449496689 0.89436060815964 15.999 > 29 30 O 0.60497858862544 0.11586449496689 0.89436060815964 15.999 > 29 31 O 0.10497858862544 0.61586449496689 0.89436060815964 15.999 > 29 32 O 0.60497858862544 0.61586449496689 0.89436060815964 15.999 > 29 33 O 0.38413550503311 0.48911409365855 0.89436060815964 15.999 > 33 34 O 0.88413550503311 0.48911409365855 0.89436060815964 15.999 > 33 35 O 0.38413550503311 0.98911409365855 0.89436060815964 15.999 > 33 36 O 0.88413550503311 0.98911409365855 0.89436060815964 15.999 > 33 37 O 0.11586449496689 0.01088590634145 0.39436060815964 15.999 > 37 38 O 0.61586449496689 0.01088590634145 0.39436060815964 15.999 > 37 39 O 0.11586449496689 0.51088590634145 0.39436060815964 15.999 > 37 40 O 0.61586449496689 0.51088590634145 0.39436060815964 15.999 > 37 41 O 0.39502141137456 0.38413550503311 0.39436060815964 15.999 > 41 42 O 0.89502141137456 0.38413550503311 0.39436060815964 15.999 > 41 43 O 0.39502141137456 0.88413550503311 0.39436060815964 15.999 > 41 44 O 0.89502141137456 0.88413550503311 0.39436060815964 15.999 > 41 45 O 0.01088590634145 0.39502141137456 0.89436060815964 15.999 > 45 46 O 0.51088590634145 0.39502141137456 0.89436060815964 15.999 > 45 47 O 0.01088590634145 0.89502141137456 0.89436060815964 15.999 > 45 48 O 0.51088590634145 0.89502141137456 0.89436060815964 15.999 > 45 49 O 0.20938347974518 0.46391460895468 0.75000000000000 15.999 > 49 50 O 0.70938347974518 0.46391460895468 0.75000000000000 15.999 > 49 51 O 0.20938347974518 0.96391460895468 0.75000000000000 15.999 > 49 52 O 0.70938347974518 0.96391460895468 0.75000000000000 15.999 > 49 53 O 0.46391460895468 0.25453112920950 0.25000000000000 15.999 > 53 54 O 0.96391460895468 0.25453112920950 0.25000000000000 15.999 > 53 55 O 0.46391460895468 0.75453112920950 0.25000000000000 15.999 > 53 56 O 0.96391460895468 0.75453112920950 0.25000000000000 15.999 > 53 57 O 0.24546887079050 0.20938347974518 0.25000000000000 15.999 > 57 58 O 0.74546887079050 0.20938347974518 0.25000000000000 15.999 > 57 59 O 0.24546887079050 0.70938347974518 0.25000000000000 15.999 > 57 60 O 0.74546887079050 0.70938347974518 0.25000000000000 15.999 > 57 61 O 0.25453112920950 0.29061652025482 0.75000000000000 15.999 > 61 62 O 0.75453112920950 0.29061652025482 0.75000000000000 15.999 > 61 63 O 0.25453112920950 0.79061652025482 0.75000000000000 15.999 > 61 64 O 0.75453112920950 0.79061652025482 0.75000000000000 15.999 > 61 65 O 0.03608539104532 0.24546887079050 0.75000000000000 15.999 > 65 66 O 0.53608539104532 0.24546887079050 0.75000000000000 15.999 > 65 67 O 0.03608539104532 0.74546887079050 0.75000000000000 15.999 > 65 68 O 0.53608539104532 0.74546887079050 0.75000000000000 15.999 > 65 69 O 0.29061652025482 0.03608539104532 0.25000000000000 15.999 > 69 70 O 0.79061652025482 0.03608539104532 0.25000000000000 15.999 > 69 71 O 0.29061652025482 0.53608539104532 0.25000000000000 15.999 > 69 72 O 0.79061652025482 0.53608539104532 0.25000000000000 15.999 > 69 73 Si 0.43421828134323 0.11653552675135 0.25000000000000 28.085 > 73 74 Si 0.93421828134323 0.11653552675135 0.25000000000000 28.085 > 73 75 Si 0.43421828134323 0.61653552675135 0.25000000000000 28.085 > 73 76 Si 0.93421828134323 0.61653552675135 0.25000000000000 28.085 > 73 77 Si 0.11653552675135 0.18231724540812 0.75000000000000 28.085 > 77 78 Si 0.61653552675135 0.18231724540812 0.75000000000000 28.085 > 77 79 Si 0.11653552675135 0.68231724540812 0.75000000000000 28.085 > 77 80 Si 0.61653552675135 0.68231724540812 0.75000000000000 28.085 > 77 81 Si 0.31768275459188 0.43421828134323 0.75000000000000 28.085 > 81 82 Si 0.81768275459188 0.43421828134323 0.75000000000000 28.085 > 81 83 Si 0.31768275459188 0.93421828134323 0.75000000000000 28.085 > 81 84 Si 0.81768275459188 0.93421828134323 0.75000000000000 28.085 > 81 85 Si 0.18231724540812 0.06578171865677 0.25000000000000 28.085 > 85 86 Si 0.68231724540812 0.06578171865677 0.25000000000000 28.085 > 85 87 Si 0.18231724540812 0.56578171865677 0.25000000000000 28.085 > 85 88 Si 0.68231724540812 0.56578171865677 0.25000000000000 28.085 > 85 89 Si 0.38346447324865 0.31768275459188 0.25000000000000 28.085 > 89 90 Si 0.88346447324865 0.31768275459188 0.25000000000000 28.085 > 89 91 Si 0.38346447324865 0.81768275459188 0.25000000000000 28.085 > 89 92 Si 0.88346447324865 0.81768275459188 0.25000000000000 28.085 > 89 93 Si 0.06578171865677 0.38346447324865 0.75000000000000 28.085 > 93 94 Si 0.56578171865677 0.38346447324865 0.75000000000000 28.085 > 93 95 Si 0.06578171865677 0.88346447324865 0.75000000000000 28.085 > 93 96 Si 0.56578171865677 0.88346447324865 0.75000000000000 28.085 > 93 97 Si 0.00000000000000 0.00000000000000 0.50000000000000 28.085 > 97 98 Si 0.50000000000000 0.00000000000000 0.50000000000000 28.085 > 97 99 Si 0.00000000000000 0.50000000000000 0.50000000000000 28.085 > 97 100 Si 0.50000000000000 0.50000000000000 0.50000000000000 28.085 > 97 101 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 > 101 102 Si 0.50000000000000 0.00000000000000 0.00000000000000 28.085 > 101 103 Si 0.00000000000000 0.50000000000000 0.00000000000000 28.085 > 101 104 Si 0.50000000000000 0.50000000000000 0.00000000000000 28.085 > 101 105 K 0.33333333333333 0.16666666666667 0.55686993704005 39.098 > 105 106 K 0.83333333333333 0.16666666666667 0.55686993704005 39.098 > 105 107 K 0.33333333333333 0.66666666666667 0.55686993704005 39.098 > 105 108 K 0.83333333333333 0.66666666666667 0.55686993704005 39.098 > 105 109 K 0.16666666666667 0.33333333333333 0.05686993704005 39.098 > 109 110 K 0.66666666666667 0.33333333333333 0.05686993704005 39.098 > 109 111 K 0.16666666666667 0.83333333333333 0.05686993704005 39.098 > 109 112 K 0.66666666666667 0.83333333333333 0.05686993704005 39.098 > 109 113 K 0.16666666666667 0.33333333333333 0.44313006295995 39.098 > 113 114 K 0.66666666666667 0.33333333333333 0.44313006295995 39.098 > 113 115 K 0.16666666666667 0.83333333333333 0.44313006295995 39.098 > 113 116 K 0.66666666666667 0.83333333333333 0.44313006295995 39.098 > 113 117 K 0.33333333333333 0.16666666666667 0.94313006295995 39.098 > 117 118 K 0.83333333333333 0.16666666666667 0.94313006295995 39.098 > 117 119 K 0.33333333333333 0.66666666666667 0.94313006295995 39.098 > 117 120 K 0.83333333333333 0.66666666666667 0.94313006295995 39.098 > 117 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.7480088 -0.0000005 0.0000000 0.0000005 2.7480088 0.0000000 0.0000000 0.0000000 2.7890652 -------------------------- Born effective charges -------------------------- 1 O -1.6889081 0.3612419 -0.5582186 0.3202705 -1.5596556 0.3561504 -0.4975245 0.2785729 -2.1054483 2 O -1.2968652 -0.0939245 0.0293260 -0.1348958 -1.9516985 0.6615067 -0.0075110 0.5701553 -2.1054483 3 O -1.8870723 -0.2058604 -0.5875446 -0.2468317 -1.3614914 -0.3053563 -0.4900134 -0.2915824 -2.1054483 4 O -1.8870723 -0.2058604 0.5875446 -0.2468317 -1.3614914 0.3053563 0.4900134 0.2915824 -2.1054483 5 O -1.2968652 -0.0939245 -0.0293260 -0.1348958 -1.9516985 -0.6615067 0.0075110 -0.5701553 -2.1054483 6 O -1.6889081 0.3612419 0.5582186 0.3202705 -1.5596556 -0.3561504 0.4975245 -0.2785729 -2.1054483 7 O -1.6889081 0.3612419 -0.5582186 0.3202705 -1.5596556 0.3561504 -0.4975245 0.2785729 -2.1054483 8 O -1.2968652 -0.0939245 0.0293260 -0.1348958 -1.9516985 0.6615067 -0.0075110 0.5701553 -2.1054483 9 O -1.8870723 -0.2058604 -0.5875446 -0.2468317 -1.3614914 -0.3053563 -0.4900134 -0.2915824 -2.1054483 10 O -1.8870723 -0.2058604 0.5875446 -0.2468317 -1.3614914 0.3053563 0.4900134 0.2915824 -2.1054483 11 O -1.2968652 -0.0939245 -0.0293260 -0.1348958 -1.9516985 -0.6615067 0.0075110 -0.5701553 -2.1054483 12 O -1.6889081 0.3612419 0.5582186 0.3202705 -1.5596556 -0.3561504 0.4975245 -0.2785729 -2.1054483 13 O -2.7057017 -0.2557712 0.0000000 -0.2048977 -1.3998748 0.0000000 -0.0000000 0.0000000 -1.1076001 14 O -1.9258070 0.6551702 0.0000000 0.7060436 -2.1797695 0.0000000 -0.0000000 0.0000000 -1.1076001 15 O -1.5268560 -0.4757092 0.0000000 -0.4248357 -2.5787205 0.0000000 -0.0000000 0.0000000 -1.1076001 16 O -1.5268560 -0.4757092 0.0000000 -0.4248357 -2.5787205 0.0000000 -0.0000000 0.0000000 -1.1076001 17 O -1.9258070 0.6551702 0.0000000 0.7060436 -2.1797695 0.0000000 -0.0000000 0.0000000 -1.1076001 18 O -2.7057017 -0.2557712 0.0000000 -0.2048977 -1.3998748 0.0000000 -0.0000000 0.0000000 -1.1076001 19 Si 3.3704117 -0.2295283 0.0000000 -0.4140887 2.9618404 0.0000000 -0.0000000 0.0000000 2.9899328 20 Si 2.7852889 0.0762679 0.0000000 -0.1082925 3.5469632 0.0000000 -0.0000000 0.0000000 2.9899328 21 Si 3.3426776 0.4301010 0.0000000 0.2455406 2.9895745 0.0000000 -0.0000000 0.0000000 2.9899328 22 Si 3.3426776 0.4301010 0.0000000 0.2455406 2.9895745 0.0000000 -0.0000000 0.0000000 2.9899328 23 Si 2.7852889 0.0762679 0.0000000 -0.1082925 3.5469632 0.0000000 -0.0000000 0.0000000 2.9899328 24 Si 3.3704117 -0.2295283 0.0000000 -0.4140887 2.9618404 0.0000000 -0.0000000 0.0000000 2.9899328 25 Si 3.8239841 -0.3537795 0.0000000 0.3537795 3.8239841 0.0000000 -0.0000000 0.0000000 4.7096217 26 Si 3.8239841 -0.3537795 0.0000000 0.3537795 3.8239841 0.0000000 -0.0000000 0.0000000 4.7096217 27 K 1.2908468 0.0151675 0.0000000 -0.0151675 1.2908468 0.0000000 -0.0000000 0.0000000 1.1380350 28 K 1.2908468 0.0151675 0.0000000 -0.0151675 1.2908468 0.0000000 -0.0000000 0.0000000 1.1380350 29 K 1.2908468 0.0151675 0.0000000 -0.0151675 1.2908468 0.0000000 -0.0000000 0.0000000 1.1380350 30 K 1.2908468 0.0151675 0.0000000 -0.0151675 1.2908468 0.0000000 -0.0000000 0.0000000 1.1380350 ---------------------------------------------------------------------------- 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] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 105, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000475 (xxx) 0.00000475 (xxx) 0.00000475 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000170 (xz) -0.00000170 (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 2026-01-07 22:53:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:53:32]------------------------- 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: P6_3/m (176) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.639935917306316 0.000000000000000 0.000000000000000 b -3.319967958653158 5.750353183887999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.585791779999999 Atomic positions (fractional): 1 O 0.02177181268290 0.79004282274912 0.60563939184036 15.999 2 O 0.79004282274912 0.76827101006622 0.10563939184036 15.999 3 O 0.23172898993378 0.02177181268290 0.10563939184036 15.999 4 O 0.76827101006622 0.97822818731710 0.60563939184036 15.999 5 O 0.20995717725088 0.23172898993378 0.60563939184036 15.999 6 O 0.97822818731710 0.20995717725088 0.10563939184036 15.999 7 O 0.97822818731710 0.20995717725088 0.39436060815964 15.999 8 O 0.20995717725088 0.23172898993378 0.89436060815964 15.999 9 O 0.76827101006622 0.97822818731710 0.89436060815964 15.999 10 O 0.23172898993378 0.02177181268290 0.39436060815964 15.999 11 O 0.79004282274912 0.76827101006622 0.39436060815964 15.999 12 O 0.02177181268290 0.79004282274912 0.89436060815964 15.999 13 O 0.41876695949037 0.92782921790936 0.75000000000000 15.999 14 O 0.92782921790936 0.50906225841899 0.25000000000000 15.999 15 O 0.49093774158101 0.41876695949037 0.25000000000000 15.999 16 O 0.50906225841899 0.58123304050963 0.75000000000000 15.999 17 O 0.07217078209064 0.49093774158101 0.75000000000000 15.999 18 O 0.58123304050963 0.07217078209064 0.25000000000000 15.999 19 Si 0.86843656268646 0.23307105350270 0.25000000000000 28.085 20 Si 0.23307105350270 0.36463449081624 0.75000000000000 28.085 21 Si 0.63536550918376 0.86843656268646 0.75000000000000 28.085 22 Si 0.36463449081624 0.13156343731354 0.25000000000000 28.085 23 Si 0.76692894649730 0.63536550918376 0.25000000000000 28.085 24 Si 0.13156343731354 0.76692894649730 0.75000000000000 28.085 25 Si 0.00000000000000 0.00000000000000 0.50000000000000 28.085 26 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 27 K 0.66666666666667 0.33333333333333 0.55686993704005 39.098 28 K 0.33333333333333 0.66666666666667 0.05686993704005 39.098 29 K 0.33333333333333 0.66666666666667 0.44313006295995 39.098 30 K 0.66666666666667 0.33333333333333 0.94313006295995 39.098 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.279871834612631 0.000000000000000 0.000000000000000 b -6.639935917306316 11.500706367775997 0.000000000000000 c 0.000000000000000 0.000000000000000 9.585791779999999 Atomic positions (fractional): 1 O 0.01088590634145 0.39502141137456 0.60563939184036 15.999 > 1 2 O 0.51088590634145 0.39502141137456 0.60563939184036 15.999 > 1 3 O 0.01088590634145 0.89502141137456 0.60563939184036 15.999 > 1 4 O 0.51088590634145 0.89502141137456 0.60563939184036 15.999 > 1 5 O 0.39502141137456 0.38413550503311 0.10563939184036 15.999 > 5 6 O 0.89502141137456 0.38413550503311 0.10563939184036 15.999 > 5 7 O 0.39502141137456 0.88413550503311 0.10563939184036 15.999 > 5 8 O 0.89502141137456 0.88413550503311 0.10563939184036 15.999 > 5 9 O 0.11586449496689 0.01088590634145 0.10563939184036 15.999 > 9 10 O 0.61586449496689 0.01088590634145 0.10563939184036 15.999 > 9 11 O 0.11586449496689 0.51088590634145 0.10563939184036 15.999 > 9 12 O 0.61586449496689 0.51088590634145 0.10563939184036 15.999 > 9 13 O 0.38413550503311 0.48911409365855 0.60563939184036 15.999 > 13 14 O 0.88413550503311 0.48911409365855 0.60563939184036 15.999 > 13 15 O 0.38413550503311 0.98911409365855 0.60563939184036 15.999 > 13 16 O 0.88413550503311 0.98911409365855 0.60563939184036 15.999 > 13 17 O 0.10497858862544 0.11586449496689 0.60563939184036 15.999 > 17 18 O 0.60497858862544 0.11586449496689 0.60563939184036 15.999 > 17 19 O 0.10497858862544 0.61586449496689 0.60563939184036 15.999 > 17 20 O 0.60497858862544 0.61586449496689 0.60563939184036 15.999 > 17 21 O 0.48911409365855 0.10497858862544 0.10563939184036 15.999 > 21 22 O 0.98911409365855 0.10497858862544 0.10563939184036 15.999 > 21 23 O 0.48911409365855 0.60497858862544 0.10563939184036 15.999 > 21 24 O 0.98911409365855 0.60497858862544 0.10563939184036 15.999 > 21 25 O 0.48911409365855 0.10497858862544 0.39436060815964 15.999 > 25 26 O 0.98911409365855 0.10497858862544 0.39436060815964 15.999 > 25 27 O 0.48911409365855 0.60497858862544 0.39436060815964 15.999 > 25 28 O 0.98911409365855 0.60497858862544 0.39436060815964 15.999 > 25 29 O 0.10497858862544 0.11586449496689 0.89436060815964 15.999 > 29 30 O 0.60497858862544 0.11586449496689 0.89436060815964 15.999 > 29 31 O 0.10497858862544 0.61586449496689 0.89436060815964 15.999 > 29 32 O 0.60497858862544 0.61586449496689 0.89436060815964 15.999 > 29 33 O 0.38413550503311 0.48911409365855 0.89436060815964 15.999 > 33 34 O 0.88413550503311 0.48911409365855 0.89436060815964 15.999 > 33 35 O 0.38413550503311 0.98911409365855 0.89436060815964 15.999 > 33 36 O 0.88413550503311 0.98911409365855 0.89436060815964 15.999 > 33 37 O 0.11586449496689 0.01088590634145 0.39436060815964 15.999 > 37 38 O 0.61586449496689 0.01088590634145 0.39436060815964 15.999 > 37 39 O 0.11586449496689 0.51088590634145 0.39436060815964 15.999 > 37 40 O 0.61586449496689 0.51088590634145 0.39436060815964 15.999 > 37 41 O 0.39502141137456 0.38413550503311 0.39436060815964 15.999 > 41 42 O 0.89502141137456 0.38413550503311 0.39436060815964 15.999 > 41 43 O 0.39502141137456 0.88413550503311 0.39436060815964 15.999 > 41 44 O 0.89502141137456 0.88413550503311 0.39436060815964 15.999 > 41 45 O 0.01088590634145 0.39502141137456 0.89436060815964 15.999 > 45 46 O 0.51088590634145 0.39502141137456 0.89436060815964 15.999 > 45 47 O 0.01088590634145 0.89502141137456 0.89436060815964 15.999 > 45 48 O 0.51088590634145 0.89502141137456 0.89436060815964 15.999 > 45 49 O 0.20938347974518 0.46391460895468 0.75000000000000 15.999 > 49 50 O 0.70938347974518 0.46391460895468 0.75000000000000 15.999 > 49 51 O 0.20938347974518 0.96391460895468 0.75000000000000 15.999 > 49 52 O 0.70938347974518 0.96391460895468 0.75000000000000 15.999 > 49 53 O 0.46391460895468 0.25453112920950 0.25000000000000 15.999 > 53 54 O 0.96391460895468 0.25453112920950 0.25000000000000 15.999 > 53 55 O 0.46391460895468 0.75453112920950 0.25000000000000 15.999 > 53 56 O 0.96391460895468 0.75453112920950 0.25000000000000 15.999 > 53 57 O 0.24546887079050 0.20938347974518 0.25000000000000 15.999 > 57 58 O 0.74546887079050 0.20938347974518 0.25000000000000 15.999 > 57 59 O 0.24546887079050 0.70938347974518 0.25000000000000 15.999 > 57 60 O 0.74546887079050 0.70938347974518 0.25000000000000 15.999 > 57 61 O 0.25453112920950 0.29061652025482 0.75000000000000 15.999 > 61 62 O 0.75453112920950 0.29061652025482 0.75000000000000 15.999 > 61 63 O 0.25453112920950 0.79061652025482 0.75000000000000 15.999 > 61 64 O 0.75453112920950 0.79061652025482 0.75000000000000 15.999 > 61 65 O 0.03608539104532 0.24546887079050 0.75000000000000 15.999 > 65 66 O 0.53608539104532 0.24546887079050 0.75000000000000 15.999 > 65 67 O 0.03608539104532 0.74546887079050 0.75000000000000 15.999 > 65 68 O 0.53608539104532 0.74546887079050 0.75000000000000 15.999 > 65 69 O 0.29061652025482 0.03608539104532 0.25000000000000 15.999 > 69 70 O 0.79061652025482 0.03608539104532 0.25000000000000 15.999 > 69 71 O 0.29061652025482 0.53608539104532 0.25000000000000 15.999 > 69 72 O 0.79061652025482 0.53608539104532 0.25000000000000 15.999 > 69 73 Si 0.43421828134323 0.11653552675135 0.25000000000000 28.085 > 73 74 Si 0.93421828134323 0.11653552675135 0.25000000000000 28.085 > 73 75 Si 0.43421828134323 0.61653552675135 0.25000000000000 28.085 > 73 76 Si 0.93421828134323 0.61653552675135 0.25000000000000 28.085 > 73 77 Si 0.11653552675135 0.18231724540812 0.75000000000000 28.085 > 77 78 Si 0.61653552675135 0.18231724540812 0.75000000000000 28.085 > 77 79 Si 0.11653552675135 0.68231724540812 0.75000000000000 28.085 > 77 80 Si 0.61653552675135 0.68231724540812 0.75000000000000 28.085 > 77 81 Si 0.31768275459188 0.43421828134323 0.75000000000000 28.085 > 81 82 Si 0.81768275459188 0.43421828134323 0.75000000000000 28.085 > 81 83 Si 0.31768275459188 0.93421828134323 0.75000000000000 28.085 > 81 84 Si 0.81768275459188 0.93421828134323 0.75000000000000 28.085 > 81 85 Si 0.18231724540812 0.06578171865677 0.25000000000000 28.085 > 85 86 Si 0.68231724540812 0.06578171865677 0.25000000000000 28.085 > 85 87 Si 0.18231724540812 0.56578171865677 0.25000000000000 28.085 > 85 88 Si 0.68231724540812 0.56578171865677 0.25000000000000 28.085 > 85 89 Si 0.38346447324865 0.31768275459188 0.25000000000000 28.085 > 89 90 Si 0.88346447324865 0.31768275459188 0.25000000000000 28.085 > 89 91 Si 0.38346447324865 0.81768275459188 0.25000000000000 28.085 > 89 92 Si 0.88346447324865 0.81768275459188 0.25000000000000 28.085 > 89 93 Si 0.06578171865677 0.38346447324865 0.75000000000000 28.085 > 93 94 Si 0.56578171865677 0.38346447324865 0.75000000000000 28.085 > 93 95 Si 0.06578171865677 0.88346447324865 0.75000000000000 28.085 > 93 96 Si 0.56578171865677 0.88346447324865 0.75000000000000 28.085 > 93 97 Si 0.00000000000000 0.00000000000000 0.50000000000000 28.085 > 97 98 Si 0.50000000000000 0.00000000000000 0.50000000000000 28.085 > 97 99 Si 0.00000000000000 0.50000000000000 0.50000000000000 28.085 > 97 100 Si 0.50000000000000 0.50000000000000 0.50000000000000 28.085 > 97 101 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 > 101 102 Si 0.50000000000000 0.00000000000000 0.00000000000000 28.085 > 101 103 Si 0.00000000000000 0.50000000000000 0.00000000000000 28.085 > 101 104 Si 0.50000000000000 0.50000000000000 0.00000000000000 28.085 > 101 105 K 0.33333333333333 0.16666666666667 0.55686993704005 39.098 > 105 106 K 0.83333333333333 0.16666666666667 0.55686993704005 39.098 > 105 107 K 0.33333333333333 0.66666666666667 0.55686993704005 39.098 > 105 108 K 0.83333333333333 0.66666666666667 0.55686993704005 39.098 > 105 109 K 0.16666666666667 0.33333333333333 0.05686993704005 39.098 > 109 110 K 0.66666666666667 0.33333333333333 0.05686993704005 39.098 > 109 111 K 0.16666666666667 0.83333333333333 0.05686993704005 39.098 > 109 112 K 0.66666666666667 0.83333333333333 0.05686993704005 39.098 > 109 113 K 0.16666666666667 0.33333333333333 0.44313006295995 39.098 > 113 114 K 0.66666666666667 0.33333333333333 0.44313006295995 39.098 > 113 115 K 0.16666666666667 0.83333333333333 0.44313006295995 39.098 > 113 116 K 0.66666666666667 0.83333333333333 0.44313006295995 39.098 > 113 117 K 0.33333333333333 0.16666666666667 0.94313006295995 39.098 > 117 118 K 0.83333333333333 0.16666666666667 0.94313006295995 39.098 > 117 119 K 0.33333333333333 0.66666666666667 0.94313006295995 39.098 > 117 120 K 0.83333333333333 0.66666666666667 0.94313006295995 39.098 > 117 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.7480088 -0.0000005 0.0000000 0.0000005 2.7480088 0.0000000 0.0000000 0.0000000 2.7890652 -------------------------- Born effective charges -------------------------- 1 O -1.6889081 0.3612419 -0.5582186 0.3202705 -1.5596556 0.3561504 -0.4975245 0.2785729 -2.1054483 2 O -1.2968652 -0.0939245 0.0293260 -0.1348958 -1.9516985 0.6615067 -0.0075110 0.5701553 -2.1054483 3 O -1.8870723 -0.2058604 -0.5875446 -0.2468317 -1.3614914 -0.3053563 -0.4900134 -0.2915824 -2.1054483 4 O -1.8870723 -0.2058604 0.5875446 -0.2468317 -1.3614914 0.3053563 0.4900134 0.2915824 -2.1054483 5 O -1.2968652 -0.0939245 -0.0293260 -0.1348958 -1.9516985 -0.6615067 0.0075110 -0.5701553 -2.1054483 6 O -1.6889081 0.3612419 0.5582186 0.3202705 -1.5596556 -0.3561504 0.4975245 -0.2785729 -2.1054483 7 O -1.6889081 0.3612419 -0.5582186 0.3202705 -1.5596556 0.3561504 -0.4975245 0.2785729 -2.1054483 8 O -1.2968652 -0.0939245 0.0293260 -0.1348958 -1.9516985 0.6615067 -0.0075110 0.5701553 -2.1054483 9 O -1.8870723 -0.2058604 -0.5875446 -0.2468317 -1.3614914 -0.3053563 -0.4900134 -0.2915824 -2.1054483 10 O -1.8870723 -0.2058604 0.5875446 -0.2468317 -1.3614914 0.3053563 0.4900134 0.2915824 -2.1054483 11 O -1.2968652 -0.0939245 -0.0293260 -0.1348958 -1.9516985 -0.6615067 0.0075110 -0.5701553 -2.1054483 12 O -1.6889081 0.3612419 0.5582186 0.3202705 -1.5596556 -0.3561504 0.4975245 -0.2785729 -2.1054483 13 O -2.7057017 -0.2557712 0.0000000 -0.2048977 -1.3998748 0.0000000 -0.0000000 0.0000000 -1.1076001 14 O -1.9258070 0.6551702 0.0000000 0.7060436 -2.1797695 0.0000000 -0.0000000 0.0000000 -1.1076001 15 O -1.5268560 -0.4757092 0.0000000 -0.4248357 -2.5787205 0.0000000 -0.0000000 0.0000000 -1.1076001 16 O -1.5268560 -0.4757092 0.0000000 -0.4248357 -2.5787205 0.0000000 -0.0000000 0.0000000 -1.1076001 17 O -1.9258070 0.6551702 0.0000000 0.7060436 -2.1797695 0.0000000 -0.0000000 0.0000000 -1.1076001 18 O -2.7057017 -0.2557712 0.0000000 -0.2048977 -1.3998748 0.0000000 -0.0000000 0.0000000 -1.1076001 19 Si 3.3704117 -0.2295283 0.0000000 -0.4140887 2.9618404 0.0000000 -0.0000000 0.0000000 2.9899328 20 Si 2.7852889 0.0762679 0.0000000 -0.1082925 3.5469632 0.0000000 -0.0000000 0.0000000 2.9899328 21 Si 3.3426776 0.4301010 0.0000000 0.2455406 2.9895745 0.0000000 -0.0000000 0.0000000 2.9899328 22 Si 3.3426776 0.4301010 0.0000000 0.2455406 2.9895745 0.0000000 -0.0000000 0.0000000 2.9899328 23 Si 2.7852889 0.0762679 0.0000000 -0.1082925 3.5469632 0.0000000 -0.0000000 0.0000000 2.9899328 24 Si 3.3704117 -0.2295283 0.0000000 -0.4140887 2.9618404 0.0000000 -0.0000000 0.0000000 2.9899328 25 Si 3.8239841 -0.3537795 0.0000000 0.3537795 3.8239841 0.0000000 -0.0000000 0.0000000 4.7096217 26 Si 3.8239841 -0.3537795 0.0000000 0.3537795 3.8239841 0.0000000 -0.0000000 0.0000000 4.7096217 27 K 1.2908468 0.0151675 0.0000000 -0.0151675 1.2908468 0.0000000 -0.0000000 0.0000000 1.1380350 28 K 1.2908468 0.0151675 0.0000000 -0.0151675 1.2908468 0.0000000 -0.0000000 0.0000000 1.1380350 29 K 1.2908468 0.0151675 0.0000000 -0.0151675 1.2908468 0.0000000 -0.0000000 0.0000000 1.1380350 30 K 1.2908468 0.0151675 0.0000000 -0.0151675 1.2908468 0.0000000 -0.0000000 0.0000000 1.1380350 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000475 (xxx) 0.00000475 (xxx) 0.00000475 (xxx) 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 9 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.58, Number of G-points: 299, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/45) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 2.489 ( 0.000 0.000 0.000) 0.000 2.489 ( 0.000 0.000 0.000) 0.000 3.161 ( 0.000 0.000 0.000) 0.000 3.161 ( 0.000 0.000 0.000) 0.000 3.275 ( 0.000 0.000 0.000) 0.000 3.510 ( 0.000 0.000 0.000) 0.000 3.510 ( 0.000 0.000 0.000) 0.000 3.765 ( 0.000 0.000 0.000) 0.000 3.844 ( 0.000 0.000 0.000) 0.000 3.879 ( 0.000 0.000 0.000) 0.000 3.879 ( 0.000 0.000 0.000) 0.000 3.945 ( 0.000 0.000 0.000) 0.000 3.945 ( 0.000 0.000 0.000) 0.000 4.213 ( 0.000 0.000 0.000) 0.000 4.427 ( 0.000 0.000 0.000) 0.000 5.197 ( 0.000 0.000 0.000) 0.000 5.197 ( 0.000 0.000 0.000) 0.000 5.626 ( 0.000 0.000 0.000) 0.000 5.626 ( 0.000 0.000 0.000) 0.000 5.711 ( 0.000 0.000 0.000) 0.000 7.079 ( 0.000 0.000 0.000) 0.000 7.079 ( 0.000 0.000 0.000) 0.000 7.131 ( 0.000 0.000 0.000) 0.000 7.131 ( 0.000 0.000 0.000) 0.000 7.277 ( 0.000 0.000 0.000) 0.000 7.486 ( 0.000 0.000 0.000) 0.000 7.486 ( 0.000 0.000 0.000) 0.000 7.517 ( 0.000 0.000 0.000) 0.000 8.447 ( 0.000 0.000 0.000) 0.000 8.447 ( 0.000 0.000 0.000) 0.000 8.625 ( 0.000 0.000 0.000) 0.000 8.625 ( 0.000 0.000 0.000) 0.000 9.245 ( 0.000 0.000 0.000) 0.000 10.402 ( 0.000 0.000 0.000) 0.000 10.724 ( 0.000 0.000 0.000) 0.000 11.498 ( 0.000 0.000 0.000) 0.000 11.498 ( 0.000 0.000 0.000) 0.000 11.550 ( 0.000 0.000 0.000) 0.000 11.642 ( 0.000 0.000 0.000) 0.000 11.642 ( 0.000 0.000 0.000) 0.000 11.919 ( 0.000 0.000 0.000) 0.000 12.398 ( 0.000 0.000 0.000) 0.000 12.398 ( 0.000 0.000 0.000) 0.000 12.842 ( 0.000 0.000 0.000) 0.000 12.842 ( 0.000 0.000 0.000) 0.000 12.906 ( 0.000 0.000 0.000) 0.000 13.209 ( 0.000 0.000 0.000) 0.000 13.209 ( 0.000 0.000 0.000) 0.000 13.633 ( 0.000 0.000 0.000) 0.000 13.633 ( 0.000 0.000 0.000) 0.000 13.770 ( 0.000 0.000 0.000) 0.000 15.106 ( 0.000 0.000 0.000) 0.000 15.106 ( 0.000 0.000 0.000) 0.000 15.579 ( 0.000 0.000 0.000) 0.000 15.590 ( 0.000 0.000 0.000) 0.000 16.123 ( 0.000 0.000 0.000) 0.000 16.495 ( 0.000 0.000 0.000) 0.000 16.495 ( 0.000 0.000 0.000) 0.000 16.509 ( 0.000 0.000 0.000) 0.000 17.909 ( 0.000 0.000 0.000) 0.000 18.614 ( 0.000 0.000 0.000) 0.000 18.614 ( 0.000 0.000 0.000) 0.000 18.633 ( 0.000 0.000 0.000) 0.000 19.008 ( 0.000 0.000 0.000) 0.000 20.710 ( 0.000 0.000 0.000) 0.000 21.244 ( 0.000 0.000 0.000) 0.000 21.244 ( 0.000 0.000 0.000) 0.000 21.514 ( 0.000 0.000 0.000) 0.000 21.514 ( 0.000 0.000 0.000) 0.000 27.529 ( 0.000 0.000 0.000) 0.000 27.529 ( 0.000 0.000 0.000) 0.000 27.734 ( 0.000 0.000 0.000) 0.000 27.794 ( 0.000 0.000 0.000) 0.000 28.873 ( 0.000 0.000 0.000) 0.000 28.873 ( 0.000 0.000 0.000) 0.000 29.774 ( 0.000 0.000 0.000) 0.000 29.774 ( 0.000 0.000 0.000) 0.000 29.790 ( 0.000 0.000 0.000) 0.000 29.790 ( 0.000 0.000 0.000) 0.000 30.173 ( 0.000 0.000 0.000) 0.000 30.173 ( 0.000 0.000 0.000) 0.000 30.513 ( 0.000 0.000 0.000) 0.000 30.839 ( 0.000 0.000 0.000) 0.000 31.353 ( 0.000 0.000 0.000) 0.000 31.353 ( 0.000 0.000 0.000) 0.000 32.205 ( 0.000 0.000 0.000) 0.000 35.145 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/45) ======================= 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 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.661 ( 28.878 16.687 0.000) 33.352 0.893 ( 39.020 22.892 0.000) 45.239 1.382 ( 61.181 35.110 0.000) 70.540 2.382 ( -9.643 -4.794 0.000) 10.769 2.549 ( 5.580 2.162 0.000) 5.984 3.008 ( -12.021 -6.877 0.000) 13.849 3.162 ( 0.030 0.151 0.000) 0.154 3.323 ( 2.146 1.233 0.000) 2.475 3.527 ( 1.982 -0.817 0.000) 2.144 3.543 ( 1.757 2.961 0.000) 3.443 3.787 ( -0.272 0.616 0.000) 0.674 3.808 ( -2.847 -1.625 0.000) 3.278 3.906 ( 2.480 0.701 0.000) 2.577 3.914 ( -1.976 -2.396 0.000) 3.106 3.941 ( -0.313 0.698 0.000) 0.765 4.156 ( -16.036 -9.632 0.000) 18.706 4.209 ( -1.068 0.490 0.000) 1.175 4.493 ( -6.043 -3.819 0.000) 7.149 5.221 ( 2.981 -0.224 0.000) 2.990 5.242 ( 2.560 3.350 0.000) 4.216 5.548 ( -7.991 -4.825 0.000) 9.335 5.823 ( 9.190 5.304 0.000) 10.611 5.834 ( 8.195 5.522 0.000) 9.882 6.558 ( -21.389 -14.612 0.000) 25.903 6.636 ( -18.344 -9.332 0.000) 20.581 7.201 ( -1.108 0.723 0.000) 1.323 7.408 ( -7.988 -5.221 0.000) 9.543 7.411 ( 8.787 4.251 0.000) 9.761 7.473 ( -1.629 0.353 0.000) 1.667 7.546 ( 5.316 2.327 0.000) 5.803 7.605 ( 12.660 7.257 0.000) 14.593 8.469 ( 1.884 1.279 0.000) 2.277 8.559 ( 8.680 4.835 0.000) 9.936 8.649 ( 3.106 0.810 0.000) 3.210 8.716 ( 8.187 5.786 0.000) 10.026 9.425 ( 14.701 8.415 0.000) 16.939 10.158 ( -19.561 -11.291 0.000) 22.586 10.658 ( -6.042 -3.475 0.000) 6.970 11.118 ( -24.411 -15.809 0.000) 29.084 11.392 ( -12.462 -7.198 0.000) 14.392 11.435 ( -6.070 4.670 0.000) 7.658 11.689 ( 4.618 -8.445 0.000) 9.625 11.897 ( -2.035 -1.161 0.000) 2.343 12.033 ( 9.003 11.358 0.000) 14.494 12.403 ( 1.465 -0.823 0.000) 1.680 12.837 ( -0.510 -0.199 0.000) 0.547 12.904 ( 4.547 2.479 0.000) 5.179 13.117 ( -13.821 -6.630 0.000) 15.329 13.188 ( -1.740 -1.259 0.000) 2.147 13.227 ( 1.253 1.023 0.000) 1.618 13.294 ( 24.697 14.716 0.000) 28.749 13.710 ( 9.130 0.151 0.000) 9.131 13.781 ( 1.043 0.599 0.000) 1.203 13.859 ( 10.721 9.602 0.000) 14.392 15.094 ( -1.000 -0.600 0.000) 1.166 15.193 ( 7.355 4.268 0.000) 8.503 15.504 ( -5.632 -3.301 0.000) 6.528 15.584 ( -0.514 -0.258 0.000) 0.576 16.087 ( -2.161 -1.253 0.000) 2.498 16.521 ( 2.093 -0.980 0.000) 2.311 16.622 ( 7.981 7.356 0.000) 10.854 17.542 ( -4.817 -3.305 0.000) 5.842 17.662 ( -16.860 -9.739 0.000) 19.470 18.628 ( 1.197 0.706 0.000) 1.390 18.717 ( 7.064 4.078 0.000) 8.157 18.841 ( 14.957 8.611 0.000) 17.259 18.979 ( -2.435 -1.393 0.000) 2.805 20.451 ( -20.986 -12.056 0.000) 24.203 21.229 ( -4.190 1.972 0.000) 4.630 21.310 ( 6.463 -0.146 0.000) 6.465 21.485 ( -1.787 -1.937 0.000) 2.635 22.846 ( -5.910 -2.981 0.000) 6.619 27.535 ( -0.007 1.003 0.000) 1.003 27.579 ( 4.574 1.704 0.000) 4.881 27.728 ( -0.442 -0.250 0.000) 0.508 27.790 ( -0.320 -0.199 0.000) 0.377 28.848 ( -1.688 -1.210 0.000) 2.077 29.760 ( -0.269 -4.263 0.000) 4.271 29.774 ( 0.008 0.003 0.000) 0.009 29.780 ( 0.503 0.292 0.000) 0.582 29.883 ( 4.495 8.898 0.000) 9.969 30.109 ( 8.104 1.977 0.000) 8.342 30.203 ( 2.432 2.082 0.000) 3.202 30.508 ( -0.476 -0.275 0.000) 0.549 30.811 ( -2.261 -1.355 0.000) 2.637 31.355 ( 0.208 0.119 0.000) 0.240 31.375 ( 1.894 1.094 0.000) 2.187 32.004 ( -6.397 -3.684 0.000) 7.382 32.268 ( 3.350 1.940 0.000) 3.871 35.076 ( -5.865 -3.386 0.000) 6.772 ======================= Grid point 2 (3/45) ======================= 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 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.271 ( 25.047 14.708 0.000) 29.046 1.727 ( 34.386 21.181 0.000) 40.386 2.063 ( -21.483 -8.548 0.000) 23.121 2.584 ( -3.570 -18.058 0.000) 18.408 2.683 ( 53.694 30.176 0.000) 61.592 2.799 ( -0.637 10.626 0.000) 10.645 3.164 ( -0.102 0.353 0.000) 0.367 3.336 ( -1.172 -0.853 0.000) 1.449 3.536 ( -0.022 -1.496 0.000) 1.496 3.605 ( 2.375 2.520 0.000) 3.462 3.653 ( -10.462 -0.898 0.000) 10.500 3.745 ( -2.295 -0.096 0.000) 2.297 3.851 ( -5.025 -0.899 0.000) 5.105 3.941 ( -2.520 -6.326 0.000) 6.809 3.959 ( 4.290 -3.108 0.000) 5.298 4.001 ( 5.627 0.952 0.000) 5.707 4.163 ( -5.833 2.532 0.000) 6.359 4.397 ( -1.361 -1.265 0.000) 1.858 5.207 ( -21.116 -13.979 0.000) 25.324 5.278 ( 6.214 -4.893 0.000) 7.909 5.349 ( 3.443 9.613 0.000) 10.211 5.563 ( -30.360 -10.235 0.000) 32.039 6.070 ( 11.743 6.840 0.000) 13.590 6.229 ( -3.058 -10.672 0.000) 11.102 6.655 ( 13.159 10.492 0.000) 16.830 7.181 ( -2.335 1.623 0.000) 2.844 7.205 ( -8.697 -5.845 0.000) 10.478 7.443 ( -2.448 0.741 0.000) 2.558 7.506 ( 0.968 -0.609 0.000) 1.144 7.692 ( 8.109 3.048 0.000) 8.663 7.698 ( -2.597 -2.003 0.000) 3.280 8.534 ( 3.974 1.692 0.000) 4.319 8.742 ( 6.102 1.105 0.000) 6.201 8.767 ( 8.667 5.614 0.000) 10.326 8.996 ( 13.333 10.676 0.000) 17.080 9.638 ( -24.948 -14.697 0.000) 28.955 9.825 ( 20.129 10.982 0.000) 22.930 10.410 ( -18.832 -9.933 0.000) 21.291 10.603 ( -16.266 -10.585 0.000) 19.407 11.091 ( -12.631 -7.272 0.000) 14.575 11.401 ( -6.144 8.660 0.000) 10.618 11.647 ( 4.154 -13.628 0.000) 14.247 11.824 ( -4.729 -2.581 0.000) 5.388 12.199 ( -1.841 7.242 0.000) 7.473 12.479 ( 8.419 -1.917 0.000) 8.635 12.789 ( -15.169 -3.361 0.000) 15.537 12.822 ( -0.946 -0.139 0.000) 0.956 13.002 ( 4.502 1.448 0.000) 4.729 13.129 ( -2.727 -3.056 0.000) 4.096 13.256 ( -0.133 2.087 0.000) 2.091 13.815 ( 1.850 1.036 0.000) 2.121 13.922 ( 29.032 3.911 0.000) 29.294 13.938 ( 12.517 13.998 0.000) 18.778 14.101 ( 8.850 8.340 0.000) 12.160 15.066 ( -1.342 -0.908 0.000) 1.620 15.383 ( -4.147 -2.529 0.000) 4.857 15.404 ( 10.599 6.250 0.000) 12.304 15.574 ( -0.166 0.216 0.000) 0.272 16.042 ( -1.970 -1.168 0.000) 2.290 16.548 ( 2.537 -3.243 0.000) 4.118 16.826 ( 4.370 11.830 0.000) 12.611 17.291 ( -15.011 -8.740 0.000) 17.370 17.441 ( -0.375 -5.099 0.000) 5.112 18.663 ( 1.736 1.142 0.000) 2.078 18.895 ( -4.250 -2.643 0.000) 5.005 18.921 ( 10.161 6.352 0.000) 11.983 19.165 ( 12.584 7.345 0.000) 14.570 19.863 ( -30.195 -16.675 0.000) 34.493 21.136 ( -7.848 1.252 0.000) 7.947 21.344 ( -1.601 -9.380 0.000) 9.515 21.495 ( 5.485 3.408 0.000) 6.457 22.690 ( -8.392 -2.809 0.000) 8.849 27.542 ( -0.756 1.544 0.000) 1.719 27.680 ( 3.397 0.888 0.000) 3.511 27.730 ( 1.372 0.820 0.000) 1.599 27.790 ( 1.596 0.164 0.000) 1.605 28.811 ( -0.900 -1.462 0.000) 1.717 29.718 ( -0.022 -3.624 0.000) 3.624 29.775 ( 0.032 0.010 0.000) 0.033 29.795 ( 0.796 0.469 0.000) 0.924 30.050 ( 3.168 9.844 0.000) 10.341 30.249 ( 5.626 -0.827 0.000) 5.687 30.340 ( 9.970 6.262 0.000) 11.773 30.494 ( -0.763 -0.441 0.000) 0.881 30.753 ( -2.240 -1.619 0.000) 2.763 31.361 ( 0.319 0.181 0.000) 0.366 31.431 ( 2.934 1.698 0.000) 3.390 31.850 ( -7.188 -4.124 0.000) 8.287 32.326 ( 1.757 1.056 0.000) 2.050 34.907 ( -8.673 -5.007 0.000) 10.015 ======================= Grid point 3 (4/45) ======================= 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 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.477 ( -19.166 -8.893 0.000) 21.129 1.852 ( 16.170 9.541 0.000) 18.775 2.324 ( -6.519 -12.660 0.000) 14.240 2.429 ( 26.221 17.993 0.000) 31.801 2.994 ( 6.972 8.654 0.000) 11.113 3.165 ( -0.339 1.544 0.000) 1.581 3.287 ( -1.933 -0.925 0.000) 2.143 3.369 ( 3.252 -3.534 0.000) 4.802 3.523 ( -0.157 0.263 0.000) 0.306 3.544 ( -3.733 2.203 0.000) 4.334 3.706 ( -9.720 -3.989 0.000) 10.507 3.729 ( 0.048 3.214 0.000) 3.214 3.839 ( -2.551 -6.993 0.000) 7.444 3.886 ( 11.475 8.317 0.000) 14.172 3.955 ( 9.385 -0.716 0.000) 9.412 4.069 ( -0.803 -1.411 0.000) 1.624 4.208 ( 11.109 8.574 0.000) 14.033 4.387 ( -2.043 3.744 0.000) 4.265 4.700 ( -17.540 -14.536 0.000) 22.781 4.977 ( -24.378 -7.001 0.000) 25.363 5.350 ( 9.059 -4.676 0.000) 10.195 5.545 ( 7.981 11.112 0.000) 13.681 6.191 ( 4.096 -2.502 0.000) 4.800 6.299 ( 7.570 4.405 0.000) 8.758 6.982 ( 12.724 7.014 0.000) 14.529 7.027 ( -6.360 -4.287 0.000) 7.670 7.160 ( -2.987 3.984 0.000) 4.979 7.405 ( -3.187 0.863 0.000) 3.302 7.419 ( -6.927 -6.958 0.000) 9.818 7.595 ( -4.350 -2.531 0.000) 5.033 7.832 ( 4.531 1.020 0.000) 4.644 8.623 ( 6.295 -3.127 0.000) 7.029 8.852 ( 5.198 1.105 0.000) 5.314 8.893 ( -4.707 7.294 0.000) 8.681 9.160 ( -9.843 -11.814 0.000) 15.377 9.278 ( 8.168 7.449 0.000) 11.055 9.949 ( -21.290 -7.981 0.000) 22.737 10.266 ( 19.194 10.000 0.000) 21.643 10.321 ( -9.753 -7.421 0.000) 12.255 10.886 ( -5.371 -2.861 0.000) 6.085 11.388 ( -6.456 10.387 0.000) 12.230 11.583 ( 4.466 -14.068 0.000) 14.760 11.687 ( -7.562 -4.092 0.000) 8.598 12.184 ( -3.393 2.029 0.000) 3.953 12.423 ( -8.490 -6.296 0.000) 10.569 12.718 ( 4.024 3.121 0.000) 5.093 12.809 ( -0.411 0.276 0.000) 0.495 13.042 ( -3.677 -3.146 0.000) 4.839 13.083 ( 4.951 -1.421 0.000) 5.151 13.256 ( -2.758 3.060 0.000) 4.120 13.856 ( 1.682 0.929 0.000) 1.921 14.182 ( -0.426 8.155 0.000) 8.166 14.251 ( 18.916 0.154 0.000) 18.917 14.484 ( 16.209 10.011 0.000) 19.051 15.038 ( -0.963 -0.793 0.000) 1.248 15.341 ( 0.540 0.259 0.000) 0.599 15.605 ( 3.101 2.352 0.000) 3.892 15.625 ( 8.180 5.012 0.000) 9.593 15.988 ( -3.145 -1.885 0.000) 3.666 16.505 ( -2.206 -6.312 0.000) 6.687 17.008 ( 0.107 18.903 0.000) 18.904 17.023 ( -8.520 -5.150 0.000) 9.956 17.478 ( 13.693 -9.054 0.000) 16.416 18.701 ( 1.107 1.315 0.000) 1.719 18.795 ( -3.884 -2.934 0.000) 4.867 18.979 ( -24.102 -3.680 0.000) 24.382 19.360 ( 2.252 -4.566 0.000) 5.091 19.389 ( 7.315 4.306 0.000) 8.489 21.015 ( -7.032 -0.584 0.000) 7.056 21.155 ( -7.418 -9.785 0.000) 12.279 21.637 ( 6.438 2.507 0.000) 6.909 22.538 ( -6.832 -1.127 0.000) 6.924 27.539 ( -1.190 1.368 0.000) 1.813 27.694 ( -0.003 -0.312 0.000) 0.312 27.745 ( -0.486 0.293 0.000) 0.567 27.891 ( 6.984 1.722 0.000) 7.193 28.792 ( -0.015 -1.125 0.000) 1.125 29.689 ( -0.303 -1.850 0.000) 1.875 29.775 ( 0.047 0.014 0.000) 0.049 29.813 ( 0.729 0.434 0.000) 0.848 30.154 ( 0.781 4.627 0.000) 4.692 30.318 ( 3.154 0.006 0.000) 3.154 30.476 ( -0.708 -0.410 0.000) 0.819 30.567 ( 8.620 5.769 0.000) 10.372 30.729 ( 0.768 -0.250 0.000) 0.808 31.368 ( 0.281 0.157 0.000) 0.322 31.495 ( 2.618 1.518 0.000) 3.026 31.695 ( -6.331 -3.684 0.000) 7.325 32.350 ( 0.416 0.316 0.000) 0.522 34.721 ( -7.338 -4.237 0.000) 8.474 ======================= Grid point 4 (5/45) ======================= 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 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( -2.818 -2.434 0.000) 3.724 2.101 ( -6.057 -3.347 0.000) 6.920 2.175 ( 7.276 2.383 0.000) 7.656 2.935 ( 15.708 13.654 0.000) 20.813 3.122 ( 5.692 -0.286 0.000) 5.699 3.222 ( -2.710 5.360 0.000) 6.007 3.240 ( -7.255 -9.362 0.000) 11.844 3.298 ( 3.372 5.304 0.000) 6.285 3.474 ( -3.157 -8.664 0.000) 9.222 3.514 ( -0.144 -0.524 0.000) 0.544 3.549 ( -2.837 -0.701 0.000) 2.922 3.725 ( -2.077 1.099 0.000) 2.350 3.743 ( -1.288 -1.678 0.000) 2.115 3.855 ( -0.334 -2.004 0.000) 2.032 3.869 ( -14.018 -3.892 0.000) 14.548 4.180 ( 10.310 -2.636 0.000) 10.642 4.308 ( -8.470 5.642 0.000) 10.177 4.491 ( 1.719 -6.246 0.000) 6.478 4.623 ( 9.778 6.531 0.000) 11.758 4.678 ( -8.540 0.685 0.000) 8.567 5.483 ( 5.863 0.920 0.000) 5.935 5.849 ( 15.027 8.589 0.000) 17.309 6.262 ( 3.609 0.394 0.000) 3.630 6.351 ( -3.199 -2.251 0.000) 3.911 6.921 ( -2.749 -1.196 0.000) 2.998 7.094 ( -2.784 1.410 0.000) 3.121 7.200 ( 0.881 -3.014 0.000) 3.140 7.286 ( 1.302 2.720 0.000) 3.016 7.352 ( -2.812 -0.205 0.000) 2.820 7.507 ( -3.262 -2.362 0.000) 4.027 7.836 ( -2.030 -1.102 0.000) 2.310 8.596 ( -0.712 -6.891 0.000) 6.928 8.894 ( -0.406 11.082 0.000) 11.089 8.922 ( 1.982 0.482 0.000) 2.040 9.085 ( 2.957 -7.957 0.000) 8.488 9.404 ( 1.966 2.146 0.000) 2.910 9.616 ( -11.153 -1.224 0.000) 11.220 10.144 ( -3.967 -3.529 0.000) 5.310 10.604 ( 9.937 4.995 0.000) 11.122 10.835 ( -0.514 0.135 0.000) 0.531 11.386 ( -3.204 5.851 0.000) 6.671 11.524 ( -5.593 -3.096 0.000) 6.393 11.533 ( 2.292 -7.219 0.000) 7.574 12.155 ( -0.783 -0.160 0.000) 0.799 12.265 ( -4.468 -1.533 0.000) 4.724 12.798 ( 2.293 0.606 0.000) 2.371 12.817 ( 0.486 0.618 0.000) 0.786 12.959 ( -2.177 -2.243 0.000) 3.125 13.144 ( 3.681 -1.601 0.000) 4.015 13.229 ( -3.218 2.436 0.000) 4.036 13.882 ( 0.650 0.361 0.000) 0.744 14.211 ( -0.843 1.928 0.000) 2.104 14.530 ( 11.521 2.050 0.000) 11.702 14.672 ( -0.028 1.786 0.000) 1.786 15.021 ( -0.318 -0.314 0.000) 0.447 15.380 ( 1.710 1.144 0.000) 2.057 15.731 ( 7.266 4.275 0.000) 8.430 15.751 ( 2.709 1.757 0.000) 3.229 15.888 ( -5.976 -3.517 0.000) 6.934 16.403 ( -2.395 -3.273 0.000) 4.056 16.905 ( -2.255 -1.474 0.000) 2.694 17.151 ( -1.786 10.867 0.000) 11.013 17.756 ( 27.377 -4.938 0.000) 27.819 18.354 ( -33.605 -5.766 0.000) 34.096 18.707 ( -1.523 0.235 0.000) 1.541 18.741 ( 0.246 -0.971 0.000) 1.002 19.495 ( 2.293 1.364 0.000) 2.668 19.535 ( 8.079 2.135 0.000) 8.356 20.868 ( -6.101 -3.246 0.000) 6.910 21.010 ( -2.148 -2.130 0.000) 3.025 21.732 ( 2.577 0.832 0.000) 2.708 22.452 ( -2.595 -0.157 0.000) 2.599 27.532 ( -0.562 0.543 0.000) 0.782 27.691 ( -0.038 -0.129 0.000) 0.134 27.739 ( -0.289 0.076 0.000) 0.299 27.996 ( 3.217 0.754 0.000) 3.304 28.786 ( 0.099 -0.413 0.000) 0.424 29.672 ( -0.323 -0.474 0.000) 0.574 29.776 ( 0.023 0.007 0.000) 0.025 29.825 ( 0.296 0.178 0.000) 0.345 30.179 ( -0.282 0.904 0.000) 0.947 30.353 ( 1.086 -0.096 0.000) 1.090 30.465 ( -0.290 -0.169 0.000) 0.336 30.710 ( 3.131 2.657 0.000) 4.106 30.757 ( 1.381 0.353 0.000) 1.425 31.373 ( 0.111 0.061 0.000) 0.127 31.538 ( 1.045 0.607 0.000) 1.208 31.587 ( -2.802 -1.688 0.000) 3.271 32.353 ( -0.030 0.024 0.000) 0.038 34.603 ( -2.829 -1.634 0.000) 3.267 ======================= Grid point 10 (6/45) ======================= q-point: ( 0.11 0.11 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 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.116 ( 15.522 26.658 0.000) 30.847 1.544 ( 23.051 38.088 0.000) 44.520 2.211 ( -3.751 -13.875 0.000) 14.373 2.332 ( 31.599 55.783 0.000) 64.111 2.567 ( -14.133 -4.838 0.000) 14.938 2.816 ( 2.529 -6.405 0.000) 6.886 3.155 ( -0.151 -0.843 0.000) 0.857 3.341 ( -0.258 -0.260 0.000) 0.366 3.532 ( -0.573 1.530 0.000) 1.634 3.594 ( 2.177 1.572 0.000) 2.686 3.750 ( 3.333 -10.699 0.000) 11.206 3.754 ( -1.472 -3.424 0.000) 3.727 3.809 ( -8.210 -3.529 0.000) 8.937 3.953 ( -0.876 4.542 0.000) 4.626 3.974 ( 2.004 3.151 0.000) 3.734 4.003 ( -4.474 -1.749 0.000) 4.804 4.227 ( 5.357 -0.738 0.000) 5.407 4.370 ( -5.816 -6.195 0.000) 8.498 5.215 ( -1.715 1.635 0.000) 2.369 5.361 ( 6.144 6.881 0.000) 9.225 5.372 ( -10.698 -14.751 0.000) 18.222 5.650 ( -8.914 -26.713 0.000) 28.161 5.990 ( 6.217 10.732 0.000) 12.403 6.388 ( -15.163 -3.150 0.000) 15.486 6.566 ( 12.199 6.626 0.000) 13.883 7.018 ( -3.659 -9.559 0.000) 10.235 7.246 ( -6.314 -9.864 0.000) 11.712 7.483 ( 1.711 -0.829 0.000) 1.902 7.597 ( 2.414 4.156 0.000) 4.806 7.628 ( 2.079 6.735 0.000) 7.049 7.700 ( 0.293 1.739 0.000) 1.763 8.517 ( 1.878 3.563 0.000) 4.028 8.707 ( 5.439 9.088 0.000) 10.591 8.742 ( 2.054 8.820 0.000) 9.056 8.894 ( 10.606 12.391 0.000) 16.310 9.700 ( 10.094 18.289 0.000) 20.889 9.788 ( -14.129 -24.289 0.000) 28.099 10.512 ( -6.928 -12.660 0.000) 14.431 10.759 ( -13.150 -20.297 0.000) 24.184 11.170 ( -7.845 -13.593 0.000) 15.694 11.250 ( -0.935 -11.207 0.000) 11.246 11.783 ( -6.136 6.384 0.000) 8.855 11.851 ( -2.070 -3.761 0.000) 4.293 12.187 ( 12.638 4.402 0.000) 13.382 12.431 ( -3.105 5.186 0.000) 6.044 12.833 ( 0.167 -0.383 0.000) 0.418 12.963 ( -2.136 -12.510 0.000) 12.691 12.965 ( 1.016 3.238 0.000) 3.394 13.153 ( -2.223 -1.952 0.000) 2.958 13.249 ( 1.776 0.441 0.000) 1.830 13.596 ( 2.987 12.184 0.000) 12.544 13.804 ( 0.985 1.744 0.000) 2.003 13.851 ( 12.074 23.062 0.000) 26.031 14.125 ( 8.614 12.395 0.000) 15.094 15.085 ( -0.246 -0.248 0.000) 0.350 15.333 ( 5.627 9.576 0.000) 11.106 15.407 ( -3.283 -5.483 0.000) 6.391 15.577 ( 0.030 -0.302 0.000) 0.304 16.054 ( -1.120 -1.903 0.000) 2.208 16.532 ( -1.844 2.618 0.000) 3.202 16.804 ( 10.793 7.520 0.000) 13.155 17.380 ( -9.711 -16.746 0.000) 19.358 17.453 ( -4.918 -3.015 0.000) 5.769 18.661 ( 1.530 2.496 0.000) 2.928 18.857 ( 5.741 9.653 0.000) 11.231 18.926 ( -2.281 -3.654 0.000) 4.307 19.076 ( 7.646 13.067 0.000) 15.140 20.021 ( -16.627 -29.842 0.000) 34.161 21.192 ( 2.813 -6.230 0.000) 6.835 21.388 ( -5.789 7.547 0.000) 9.512 21.461 ( 1.293 -0.944 0.000) 1.601 22.708 ( -4.513 -10.684 0.000) 11.598 27.547 ( 1.939 0.181 0.000) 1.947 27.659 ( 1.784 5.451 0.000) 5.735 27.725 ( 0.235 0.387 0.000) 0.453 27.785 ( -0.319 -0.005 0.000) 0.319 28.791 ( -2.864 -3.677 0.000) 4.661 29.775 ( 0.051 0.100 0.000) 0.112 29.790 ( 0.393 0.668 0.000) 0.775 29.826 ( -7.578 8.092 0.000) 11.086 29.935 ( 15.102 -1.838 0.000) 15.213 30.225 ( 0.133 8.703 0.000) 8.704 30.287 ( 5.403 6.615 0.000) 8.541 30.498 ( -0.414 -0.717 0.000) 0.828 30.767 ( -1.846 -2.799 0.000) 3.353 31.361 ( 0.302 0.527 0.000) 0.608 31.411 ( 1.483 2.562 0.000) 2.960 31.890 ( -4.244 -7.394 0.000) 8.526 32.313 ( 1.213 2.051 0.000) 2.382 34.958 ( -4.815 -8.339 0.000) 9.630 ======================= Grid point 11 (7/45) ======================= q-point: ( 0.22 0.11 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 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.611 ( 13.352 18.405 0.000) 22.738 1.927 ( -23.799 -4.762 0.000) 24.271 2.150 ( 0.363 -24.305 0.000) 24.307 2.274 ( 22.300 31.151 0.000) 38.310 2.975 ( 7.438 7.770 0.000) 10.756 3.145 ( 1.140 -1.887 0.000) 2.205 3.236 ( 16.996 18.668 0.000) 25.246 3.301 ( -2.164 -2.596 0.000) 3.379 3.535 ( -0.682 0.190 0.000) 0.708 3.652 ( -6.292 -1.607 0.000) 6.494 3.683 ( 6.353 4.489 0.000) 7.779 3.724 ( 3.707 -9.607 0.000) 10.298 3.779 ( 10.649 10.542 0.000) 14.985 3.869 ( -10.790 -2.176 0.000) 11.007 3.949 ( -3.938 2.879 0.000) 4.878 4.046 ( 1.973 2.729 0.000) 3.367 4.217 ( -4.062 1.352 0.000) 4.281 4.382 ( 8.663 2.905 0.000) 9.137 4.904 ( -21.526 -17.657 0.000) 27.841 5.216 ( 1.455 -0.145 0.000) 1.462 5.248 ( -13.559 -15.663 0.000) 20.717 5.546 ( 5.781 9.627 0.000) 11.230 6.174 ( -6.422 1.683 0.000) 6.639 6.199 ( 8.220 5.627 0.000) 9.962 6.872 ( 7.213 7.330 0.000) 10.284 6.946 ( 12.240 -13.102 0.000) 17.930 7.045 ( -5.826 -9.969 0.000) 11.546 7.494 ( -1.868 3.025 0.000) 3.556 7.543 ( -9.297 -4.763 0.000) 10.446 7.649 ( -2.860 -2.269 0.000) 3.651 7.729 ( 4.922 0.741 0.000) 4.977 8.567 ( -0.253 0.701 0.000) 0.746 8.873 ( 1.305 11.556 0.000) 11.629 8.878 ( 6.455 3.497 0.000) 7.341 9.239 ( 11.604 14.481 0.000) 18.557 9.320 ( -16.270 -13.401 0.000) 21.079 10.059 ( 14.588 11.767 0.000) 18.743 10.173 ( -14.893 -13.741 0.000) 20.263 10.414 ( -11.010 -9.610 0.000) 14.614 10.943 ( -5.979 -6.542 0.000) 8.862 11.170 ( 6.834 -17.377 0.000) 18.673 11.713 ( -7.714 4.771 0.000) 9.071 11.750 ( -4.923 -5.155 0.000) 7.128 12.312 ( -5.562 5.705 0.000) 7.968 12.471 ( 4.781 1.903 0.000) 5.146 12.790 ( -9.624 0.374 0.000) 9.632 12.832 ( -0.685 0.981 0.000) 1.196 12.982 ( 0.976 -3.121 0.000) 3.270 13.093 ( -2.739 -0.307 0.000) 2.756 13.282 ( 1.456 -0.100 0.000) 1.459 13.828 ( 19.676 -0.964 0.000) 19.699 13.843 ( 1.359 1.722 0.000) 2.193 14.307 ( 2.367 10.785 0.000) 11.042 14.342 ( 14.583 17.285 0.000) 22.615 15.083 ( -1.499 2.972 0.000) 3.329 15.330 ( -0.751 -2.315 0.000) 2.434 15.534 ( 7.992 6.391 0.000) 10.233 15.591 ( 1.408 1.676 0.000) 2.189 16.011 ( -1.936 -2.071 0.000) 2.835 16.517 ( -2.723 0.918 0.000) 2.874 17.055 ( 13.151 2.395 0.000) 13.367 17.079 ( -8.463 -12.104 0.000) 14.769 17.369 ( -6.206 6.074 0.000) 8.683 18.718 ( 1.176 3.848 0.000) 4.024 18.841 ( -3.956 -2.314 0.000) 4.583 19.079 ( 9.836 8.678 0.000) 13.118 19.298 ( 7.541 5.512 0.000) 9.341 19.409 ( -21.672 -26.984 0.000) 34.609 21.143 ( -2.265 -5.353 0.000) 5.813 21.241 ( -13.522 2.106 0.000) 13.685 21.554 ( 5.523 3.166 0.000) 6.366 22.529 ( -2.219 -13.426 0.000) 13.608 27.583 ( 0.487 2.074 0.000) 2.131 27.693 ( -0.262 0.244 0.000) 0.358 27.776 ( -1.615 3.240 0.000) 3.621 27.798 ( 5.433 1.918 0.000) 5.761 28.710 ( 0.209 -7.679 0.000) 7.682 29.777 ( -0.025 0.281 0.000) 0.282 29.801 ( -5.793 9.709 0.000) 11.306 29.804 ( 0.665 0.440 0.000) 0.797 30.129 ( 8.271 -0.303 0.000) 8.276 30.300 ( 0.618 4.588 0.000) 4.629 30.482 ( -0.588 -0.694 0.000) 0.909 30.487 ( 8.759 9.249 0.000) 12.738 30.714 ( -1.003 -2.200 0.000) 2.418 31.373 ( 0.114 1.075 0.000) 1.081 31.466 ( 2.320 1.798 0.000) 2.935 31.736 ( -5.254 -7.436 0.000) 9.105 32.339 ( 0.686 0.054 0.000) 0.688 34.782 ( -6.265 -7.341 0.000) 9.651 ======================= Grid point 12 (8/45) ======================= q-point: ( 0.33 0.11 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 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.393 ( -19.382 1.289 0.000) 19.425 2.001 ( 8.134 -13.301 0.000) 15.591 2.113 ( 8.252 11.246 0.000) 13.949 2.852 ( 15.832 20.876 0.000) 26.200 3.070 ( 0.679 0.032 0.000) 0.679 3.221 ( 4.231 0.573 0.000) 4.270 3.275 ( 3.473 2.756 0.000) 4.433 3.293 ( -6.346 -1.153 0.000) 6.450 3.517 ( -0.453 -0.406 0.000) 0.608 3.520 ( -9.280 -6.455 0.000) 11.304 3.607 ( -8.579 -6.209 0.000) 10.590 3.696 ( 1.857 -6.427 0.000) 6.690 3.743 ( 2.467 -2.415 0.000) 3.452 3.869 ( -5.744 0.464 0.000) 5.763 4.044 ( -6.856 -1.618 0.000) 7.045 4.049 ( 4.311 0.020 0.000) 4.311 4.427 ( -11.022 -14.874 0.000) 18.513 4.457 ( 5.794 13.521 0.000) 14.710 4.601 ( 6.588 19.951 0.000) 21.011 4.996 ( -13.805 12.081 0.000) 18.344 5.344 ( 14.853 5.269 0.000) 15.760 5.722 ( 6.028 6.997 0.000) 9.235 6.189 ( 4.622 1.494 0.000) 4.857 6.326 ( 2.993 -2.126 0.000) 3.672 6.865 ( -2.218 -12.934 0.000) 13.123 6.885 ( 9.636 -17.887 0.000) 20.317 7.159 ( 6.353 1.734 0.000) 6.586 7.286 ( -7.484 -7.880 0.000) 10.868 7.468 ( -5.932 4.664 0.000) 7.546 7.574 ( -3.508 -2.452 0.000) 4.280 7.792 ( 4.630 -4.458 0.000) 6.428 8.457 ( -2.936 -14.086 0.000) 14.389 8.952 ( 3.756 -4.309 0.000) 5.717 8.989 ( -1.275 11.543 0.000) 11.614 9.124 ( -7.115 11.894 0.000) 13.859 9.482 ( 0.217 14.072 0.000) 14.074 9.857 ( -13.398 -1.690 0.000) 13.504 10.180 ( -6.530 -6.664 0.000) 9.330 10.400 ( 16.682 3.239 0.000) 16.994 10.852 ( -1.797 -1.049 0.000) 2.081 11.126 ( 8.301 -18.319 0.000) 20.112 11.597 ( -6.655 -4.827 0.000) 8.221 11.632 ( -3.453 -1.032 0.000) 3.604 12.246 ( -8.243 8.137 0.000) 11.583 12.480 ( -8.882 7.621 0.000) 11.703 12.742 ( 2.731 0.759 0.000) 2.834 12.829 ( -0.987 1.513 0.000) 1.807 12.951 ( 0.566 -4.391 0.000) 4.428 13.073 ( 0.615 -0.298 0.000) 0.684 13.284 ( -0.949 -0.608 0.000) 1.127 13.876 ( 0.878 1.057 0.000) 1.374 14.139 ( 14.201 -1.684 0.000) 14.300 14.383 ( 3.013 4.493 0.000) 5.409 14.648 ( 6.159 5.077 0.000) 7.982 15.091 ( -3.117 6.494 0.000) 7.203 15.339 ( 2.693 -0.431 0.000) 2.728 15.673 ( 4.787 4.566 0.000) 6.616 15.690 ( 5.685 1.133 0.000) 5.797 15.940 ( -3.915 -3.012 0.000) 4.940 16.458 ( -4.634 1.878 0.000) 5.000 16.888 ( -2.391 -8.282 0.000) 8.620 17.237 ( 5.352 -13.004 0.000) 14.062 17.415 ( 6.665 18.096 0.000) 19.284 18.736 ( -1.387 -2.173 0.000) 2.578 18.792 ( -2.975 7.132 0.000) 7.728 18.811 ( -26.911 -9.887 0.000) 28.669 19.352 ( 14.260 2.968 0.000) 14.566 19.428 ( 5.267 -0.731 0.000) 5.318 21.008 ( -9.729 -3.292 0.000) 10.271 21.061 ( -6.948 2.231 0.000) 7.297 21.669 ( 5.146 1.082 0.000) 5.258 22.387 ( 1.268 -13.868 0.000) 13.926 27.594 ( -2.417 3.734 0.000) 4.448 27.689 ( -0.065 -0.188 0.000) 0.199 27.767 ( -2.254 2.468 0.000) 3.342 27.927 ( 6.341 2.061 0.000) 6.667 28.653 ( 4.258 -11.700 0.000) 12.450 29.779 ( -0.133 0.403 0.000) 0.424 29.810 ( -5.994 11.964 0.000) 13.381 29.818 ( 0.600 0.035 0.000) 0.601 30.208 ( 0.482 2.014 0.000) 2.071 30.336 ( 0.868 1.264 0.000) 1.533 30.468 ( -0.405 -0.465 0.000) 0.617 30.701 ( 1.706 -0.642 0.000) 1.823 30.707 ( 5.897 6.542 0.000) 8.808 31.384 ( -0.373 1.495 0.000) 1.541 31.515 ( 1.998 0.351 0.000) 2.028 31.586 ( -3.192 -7.651 0.000) 8.290 32.341 ( 0.444 -1.230 0.000) 1.307 34.633 ( -4.044 -4.449 0.000) 6.012 ======================= Grid point 13 (9/45) ======================= q-point: ( 0.44 0.11 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 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.286 ( -3.601 8.519 0.000) 9.248 1.963 ( 6.679 -9.181 0.000) 11.353 2.290 ( -3.966 8.756 0.000) 9.613 3.080 ( 2.696 -6.338 0.000) 6.888 3.081 ( -7.638 -6.167 0.000) 9.816 3.208 ( -3.511 -2.280 0.000) 4.186 3.239 ( 3.109 14.799 0.000) 15.122 3.300 ( -3.756 -4.536 0.000) 5.889 3.462 ( 10.153 2.103 0.000) 10.368 3.525 ( 0.364 1.699 0.000) 1.738 3.526 ( 0.966 3.933 0.000) 4.050 3.702 ( -1.886 -3.840 0.000) 4.278 3.708 ( 5.675 -3.479 0.000) 6.657 3.792 ( -10.691 -2.956 0.000) 11.092 3.853 ( 1.607 2.359 0.000) 2.855 4.122 ( 6.652 -3.349 0.000) 7.447 4.348 ( 8.755 -6.947 0.000) 11.177 4.478 ( -14.689 13.025 0.000) 19.632 4.741 ( -4.795 5.184 0.000) 7.061 4.940 ( -14.950 22.068 0.000) 26.655 5.592 ( -2.430 9.177 0.000) 9.493 5.924 ( 2.950 -1.952 0.000) 3.537 6.265 ( 4.148 -5.300 0.000) 6.730 6.282 ( 2.161 1.594 0.000) 2.685 6.751 ( 6.341 -14.761 0.000) 16.065 6.858 ( 8.585 -20.594 0.000) 22.312 7.091 ( 6.913 -7.902 0.000) 10.499 7.303 ( -1.826 0.015 0.000) 1.826 7.413 ( -5.010 5.439 0.000) 7.395 7.520 ( 0.757 -0.019 0.000) 0.757 7.802 ( 1.208 -2.128 0.000) 2.447 8.381 ( 12.257 -13.481 0.000) 18.220 8.929 ( -3.062 -3.655 0.000) 4.768 9.043 ( -4.990 10.097 0.000) 11.263 9.202 ( -0.705 15.037 0.000) 15.054 9.534 ( -7.836 11.174 0.000) 13.648 9.664 ( -10.694 4.463 0.000) 11.588 10.110 ( 2.156 -0.045 0.000) 2.156 10.602 ( 4.282 -5.386 0.000) 6.881 10.818 ( 0.431 -1.951 0.000) 1.998 11.091 ( 7.888 -16.817 0.000) 18.575 11.499 ( -0.533 0.642 0.000) 0.835 11.611 ( 4.342 -3.450 0.000) 5.546 12.214 ( -6.386 10.259 0.000) 12.084 12.422 ( -7.960 12.480 0.000) 14.803 12.794 ( 1.563 -0.481 0.000) 1.636 12.825 ( -0.678 0.114 0.000) 0.687 12.946 ( 1.600 0.224 0.000) 1.615 13.098 ( 3.366 -2.031 0.000) 3.932 13.244 ( -2.673 -0.903 0.000) 2.821 13.889 ( -0.149 0.282 0.000) 0.319 14.189 ( -1.797 -3.099 0.000) 3.583 14.537 ( 7.768 -1.615 0.000) 7.934 14.674 ( -2.047 -1.487 0.000) 2.530 15.099 ( -4.365 7.890 0.000) 9.017 15.365 ( 0.990 -2.317 0.000) 2.520 15.740 ( 1.438 -3.010 0.000) 3.336 15.809 ( 0.101 -0.009 0.000) 0.102 15.828 ( -0.581 1.049 0.000) 1.200 16.449 ( -1.210 8.011 0.000) 8.102 16.833 ( 3.325 -5.341 0.000) 6.291 17.063 ( -5.806 -14.381 0.000) 15.509 17.857 ( 28.682 3.332 0.000) 28.875 18.325 ( -29.692 9.451 0.000) 31.160 18.702 ( -0.135 -0.571 0.000) 0.587 18.813 ( -3.968 7.699 0.000) 8.661 19.466 ( 2.400 -4.266 0.000) 4.895 19.543 ( 4.995 -1.772 0.000) 5.300 20.884 ( -2.743 4.194 0.000) 5.011 21.023 ( -0.828 3.126 0.000) 3.233 21.731 ( 1.550 -0.614 0.000) 1.667 22.311 ( 5.617 -13.321 0.000) 14.457 27.580 ( -3.430 3.892 0.000) 5.187 27.688 ( 0.198 -0.094 0.000) 0.219 27.754 ( -1.699 1.847 0.000) 2.509 28.014 ( 1.334 1.066 0.000) 1.708 28.633 ( 7.875 -13.088 0.000) 15.275 29.780 ( -0.231 0.416 0.000) 0.476 29.823 ( 0.193 -0.353 0.000) 0.402 29.823 ( -7.127 13.514 0.000) 15.278 30.202 ( -2.530 1.377 0.000) 2.880 30.361 ( 0.737 0.664 0.000) 0.992 30.462 ( 0.077 -0.132 0.000) 0.153 30.710 ( 1.984 -3.630 0.000) 4.137 30.796 ( -3.223 4.778 0.000) 5.763 31.388 ( -0.865 1.506 0.000) 1.737 31.516 ( 3.293 -5.455 0.000) 6.372 31.534 ( 0.573 -1.002 0.000) 1.155 32.337 ( 0.804 -1.483 0.000) 1.687 34.576 ( 0.640 -1.107 0.000) 1.278 ======================= Grid point 15 (10/45) ======================= q-point: (-0.44 0.11 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 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.378 ( 5.455 13.541 0.000) 14.599 2.069 ( -3.082 -3.228 0.000) 4.463 2.145 ( 1.032 -6.628 0.000) 6.708 2.768 ( -22.990 -3.386 0.000) 23.238 3.063 ( 0.018 -5.483 0.000) 5.483 3.118 ( -3.839 -0.669 0.000) 3.897 3.255 ( 1.126 -0.135 0.000) 1.134 3.403 ( 3.147 6.233 0.000) 6.982 3.535 ( -2.487 0.895 0.000) 2.643 3.537 ( -1.590 1.227 0.000) 2.009 3.597 ( 7.249 1.498 0.000) 7.403 3.660 ( 2.250 -4.795 0.000) 5.296 3.810 ( 6.959 2.049 0.000) 7.255 3.926 ( 15.490 4.102 0.000) 16.024 3.928 ( 2.091 4.407 0.000) 4.878 4.178 ( 2.726 -4.724 0.000) 5.454 4.287 ( -18.517 6.386 0.000) 19.587 4.520 ( -21.326 -3.501 0.000) 21.612 4.533 ( 18.372 0.799 0.000) 18.390 4.913 ( -8.696 17.629 0.000) 19.657 5.538 ( -8.328 1.059 0.000) 8.396 5.629 ( -14.570 -9.019 0.000) 17.135 6.274 ( -2.849 1.509 0.000) 3.223 6.339 ( -1.285 -3.369 0.000) 3.606 6.830 ( 12.037 -19.947 0.000) 23.297 6.851 ( 15.002 -5.021 0.000) 15.820 7.153 ( -10.227 -4.975 0.000) 11.373 7.288 ( 15.261 2.318 0.000) 15.436 7.417 ( -1.464 5.575 0.000) 5.764 7.583 ( 3.539 1.927 0.000) 4.030 7.815 ( 2.616 -3.699 0.000) 4.531 8.576 ( 19.971 -7.247 0.000) 21.245 8.801 ( -8.931 1.834 0.000) 9.117 9.016 ( -8.470 7.703 0.000) 11.449 9.261 ( -6.426 7.401 0.000) 9.801 9.440 ( -13.362 5.292 0.000) 14.372 9.725 ( 12.136 9.289 0.000) 15.283 10.223 ( 8.491 3.438 0.000) 9.161 10.422 ( -11.139 -12.192 0.000) 16.515 10.845 ( 2.036 1.117 0.000) 2.322 11.075 ( 8.914 -14.844 0.000) 17.315 11.592 ( 7.417 3.262 0.000) 8.102 11.700 ( 6.805 0.516 0.000) 6.824 12.216 ( -5.140 9.594 0.000) 10.884 12.481 ( -0.540 14.717 0.000) 14.727 12.757 ( -4.092 -3.146 0.000) 5.161 12.816 ( -0.613 0.777 0.000) 0.990 12.993 ( 3.368 -0.778 0.000) 3.457 13.133 ( 2.193 -2.103 0.000) 3.038 13.199 ( -1.279 0.934 0.000) 1.583 13.876 ( -1.332 -0.224 0.000) 1.350 14.078 ( -3.496 -11.198 0.000) 11.731 14.481 ( -7.634 -2.386 0.000) 7.998 14.628 ( -6.247 -2.238 0.000) 6.636 15.096 ( -4.044 6.082 0.000) 7.304 15.335 ( -0.610 -2.636 0.000) 2.706 15.668 ( -6.868 -1.992 0.000) 7.151 15.684 ( -3.789 -4.534 0.000) 5.908 15.942 ( 4.541 1.894 0.000) 4.921 16.563 ( 1.286 12.365 0.000) 12.432 16.849 ( -1.046 -14.652 0.000) 14.689 16.893 ( 8.351 -1.999 0.000) 8.587 17.850 ( -20.292 -2.527 0.000) 20.449 18.533 ( 29.631 14.671 0.000) 33.065 18.719 ( 1.134 0.969 0.000) 1.492 18.809 ( -3.253 5.334 0.000) 6.248 19.426 ( -2.009 -4.985 0.000) 5.375 19.463 ( -7.671 -5.622 0.000) 9.510 20.971 ( 3.548 5.395 0.000) 6.457 21.124 ( 6.803 9.214 0.000) 11.453 21.698 ( -3.694 -2.510 0.000) 4.466 22.334 ( 10.995 -9.971 0.000) 14.843 27.561 ( -2.759 3.115 0.000) 4.161 27.693 ( 0.299 0.068 0.000) 0.307 27.749 ( -0.699 1.318 0.000) 1.492 27.978 ( -4.952 -1.655 0.000) 5.221 28.665 ( 8.711 -9.641 0.000) 12.993 29.780 ( -0.280 0.326 0.000) 0.430 29.818 ( -0.332 -0.511 0.000) 0.610 29.839 ( -6.579 13.786 0.000) 15.276 30.148 ( -3.523 -2.983 0.000) 4.616 30.365 ( -1.277 0.742 0.000) 1.477 30.468 ( 0.605 0.119 0.000) 0.617 30.668 ( -6.301 -1.681 0.000) 6.521 30.730 ( -2.286 -1.877 0.000) 2.957 31.384 ( -1.108 1.075 0.000) 1.544 31.515 ( -1.303 -1.559 0.000) 2.032 31.588 ( 8.109 -1.040 0.000) 8.176 32.340 ( 0.824 -1.018 0.000) 1.310 34.633 ( 5.875 1.278 0.000) 6.013 ======================= Grid point 16 (11/45) ======================= q-point: (-0.33 0.11 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 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.587 ( -16.829 0.212 0.000) 16.830 1.853 ( 10.094 11.227 0.000) 15.098 2.242 ( -36.530 -1.837 0.000) 36.576 2.339 ( 22.702 -14.083 0.000) 26.716 2.898 ( -12.609 2.512 0.000) 12.857 3.134 ( 2.262 -1.093 0.000) 2.512 3.290 ( -30.880 -9.482 0.000) 32.303 3.303 ( 3.433 0.558 0.000) 3.478 3.532 ( 1.872 1.279 0.000) 2.267 3.569 ( 3.436 5.405 0.000) 6.405 3.669 ( -2.176 -1.898 0.000) 2.888 3.725 ( 7.456 -1.718 0.000) 7.651 3.737 ( -14.613 -0.743 0.000) 14.632 3.935 ( 4.078 2.186 0.000) 4.627 4.069 ( -3.239 -6.449 0.000) 7.217 4.072 ( -0.337 -1.906 0.000) 1.935 4.145 ( -2.894 12.321 0.000) 12.656 4.331 ( 0.718 -3.357 0.000) 3.433 4.964 ( 24.797 7.585 0.000) 25.932 5.126 ( 20.229 8.970 0.000) 22.128 5.320 ( -5.092 -10.406 0.000) 11.585 5.478 ( -9.736 6.619 0.000) 11.773 6.198 ( -9.090 -4.217 0.000) 10.021 6.283 ( 2.162 3.345 0.000) 3.983 6.822 ( -5.493 -7.888 0.000) 9.612 6.924 ( 0.926 -9.697 0.000) 9.741 7.053 ( 11.879 -0.487 0.000) 11.889 7.453 ( -0.551 4.805 0.000) 4.837 7.549 ( 8.453 4.454 0.000) 9.554 7.655 ( 3.673 1.304 0.000) 3.898 7.764 ( -3.911 -4.953 0.000) 6.311 8.611 ( -5.167 -2.950 0.000) 5.950 8.828 ( -0.178 0.480 0.000) 0.512 8.911 ( -10.389 3.359 0.000) 10.919 9.188 ( -18.133 -0.890 0.000) 18.155 9.346 ( 16.153 5.021 0.000) 16.916 10.075 ( -18.077 -7.532 0.000) 19.583 10.132 ( 22.559 8.729 0.000) 24.189 10.439 ( 12.988 3.516 0.000) 13.456 10.942 ( 8.834 2.040 0.000) 9.066 11.114 ( 10.127 -9.679 0.000) 14.009 11.747 ( 7.035 1.892 0.000) 7.285 11.802 ( 2.867 1.587 0.000) 3.277 12.223 ( -5.192 8.977 0.000) 10.371 12.591 ( -3.807 -9.872 0.000) 10.581 12.696 ( 3.851 16.947 0.000) 17.379 12.821 ( -0.052 1.350 0.000) 1.351 13.012 ( 0.958 -3.758 0.000) 3.878 13.128 ( 0.512 -0.439 0.000) 0.675 13.230 ( 1.202 2.335 0.000) 2.627 13.843 ( -2.174 -0.351 0.000) 2.202 13.853 ( -5.938 -17.413 0.000) 18.397 14.319 ( -13.262 0.259 0.000) 13.264 14.342 ( -21.712 -2.149 0.000) 21.818 15.086 ( -1.944 2.615 0.000) 3.259 15.330 ( 2.520 -0.569 0.000) 2.583 15.530 ( -9.349 -3.528 0.000) 9.993 15.585 ( -1.997 0.056 0.000) 1.998 16.012 ( 2.728 0.594 0.000) 2.792 16.603 ( -2.620 -2.748 0.000) 3.797 16.826 ( 1.019 6.187 0.000) 6.270 17.081 ( 14.573 1.120 0.000) 14.616 17.535 ( -11.398 -4.116 0.000) 12.118 18.712 ( -3.344 1.305 0.000) 3.589 18.847 ( 3.406 1.858 0.000) 3.879 19.007 ( 1.423 1.936 0.000) 2.403 19.297 ( -8.516 -3.715 0.000) 9.291 19.440 ( 23.290 1.867 0.000) 23.364 21.074 ( 3.702 4.683 0.000) 5.970 21.343 ( 7.355 5.942 0.000) 9.455 21.570 ( -7.073 -4.252 0.000) 8.253 22.486 ( 13.972 -2.706 0.000) 14.232 27.550 ( -1.667 2.276 0.000) 2.821 27.698 ( 0.138 0.035 0.000) 0.142 27.752 ( -0.790 1.080 0.000) 1.338 27.848 ( -6.373 -3.113 0.000) 7.093 28.724 ( 6.551 -4.891 0.000) 8.175 29.778 ( -0.237 0.153 0.000) 0.282 29.804 ( -0.707 -0.346 0.000) 0.787 29.873 ( -5.046 13.289 0.000) 14.214 30.016 ( -5.309 -8.337 0.000) 9.884 30.328 ( -3.628 0.045 0.000) 3.628 30.482 ( 0.894 0.161 0.000) 0.908 30.483 ( -11.526 -2.576 0.000) 11.811 30.722 ( 1.998 -0.729 0.000) 2.127 31.373 ( -0.991 0.435 0.000) 1.082 31.466 ( -2.714 -1.105 0.000) 2.930 31.736 ( 9.017 0.823 0.000) 9.054 32.338 ( -0.361 -0.511 0.000) 0.626 34.782 ( 9.489 1.755 0.000) 9.650 ======================= Grid point 21 (12/45) ======================= q-point: ( 0.22 0.22 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 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.681 ( 9.370 -16.861 0.000) 19.290 1.805 ( -25.670 -1.815 0.000) 25.734 2.085 ( 11.850 18.823 0.000) 22.242 2.779 ( 14.846 18.848 0.000) 23.993 3.046 ( 0.611 -2.314 0.000) 2.393 3.147 ( 6.097 3.135 0.000) 6.856 3.258 ( -0.535 -1.074 0.000) 1.200 3.423 ( -3.978 5.143 0.000) 6.502 3.517 ( -0.489 0.025 0.000) 0.489 3.584 ( -3.233 -4.823 0.000) 5.806 3.588 ( 1.438 -3.285 0.000) 3.586 3.651 ( 2.494 -3.874 0.000) 4.607 3.741 ( -14.348 -10.901 0.000) 18.019 3.984 ( 1.489 1.382 0.000) 2.031 4.036 ( -8.222 0.347 0.000) 8.230 4.039 ( 2.772 -4.481 0.000) 5.269 4.458 ( 15.712 25.185 0.000) 29.684 4.510 ( -16.982 -21.872 0.000) 27.691 4.548 ( 21.271 14.397 0.000) 25.685 5.166 ( 9.011 7.480 0.000) 11.711 5.311 ( -5.589 10.905 0.000) 12.254 5.703 ( 8.168 6.815 0.000) 10.637 6.230 ( -6.311 3.899 0.000) 7.419 6.275 ( 0.546 2.260 0.000) 2.325 6.626 ( -1.445 -12.430 0.000) 12.513 6.807 ( -8.227 -15.759 0.000) 17.777 7.098 ( 4.705 7.580 0.000) 8.921 7.317 ( -8.680 -15.175 0.000) 17.483 7.533 ( 5.305 0.930 0.000) 5.386 7.585 ( -2.854 -4.125 0.000) 5.016 7.721 ( -4.486 -1.044 0.000) 4.606 8.459 ( -12.257 -13.752 0.000) 18.421 8.862 ( 4.326 -0.348 0.000) 4.340 9.092 ( 3.553 9.110 0.000) 9.778 9.297 ( -0.127 8.239 0.000) 8.240 9.552 ( 12.743 16.748 0.000) 21.044 9.905 ( -0.458 -13.022 0.000) 13.030 10.233 ( -7.635 -8.609 0.000) 11.507 10.251 ( 3.178 8.318 0.000) 8.905 10.862 ( -1.173 -2.566 0.000) 2.822 10.936 ( -1.792 -6.239 0.000) 6.491 11.630 ( -3.652 -6.768 0.000) 7.691 11.655 ( -7.758 -9.176 0.000) 12.016 12.411 ( 6.988 2.520 0.000) 7.428 12.540 ( -3.474 4.874 0.000) 5.986 12.787 ( 1.497 0.479 0.000) 1.572 12.846 ( 1.870 -0.014 0.000) 1.870 12.928 ( -4.607 -1.751 0.000) 4.929 13.099 ( -1.862 0.659 0.000) 1.975 13.251 ( 2.283 -2.613 0.000) 3.470 13.874 ( 0.777 1.390 0.000) 1.592 13.929 ( 7.435 9.839 0.000) 12.333 14.434 ( -1.227 4.035 0.000) 4.218 14.605 ( 5.106 7.526 0.000) 9.095 15.174 ( 3.045 5.829 0.000) 6.577 15.308 ( 0.293 0.093 0.000) 0.307 15.627 ( 2.103 2.889 0.000) 3.573 15.653 ( 3.180 5.009 0.000) 5.933 15.959 ( -2.055 -3.414 0.000) 3.984 16.590 ( -5.944 6.901 0.000) 9.108 16.864 ( -5.629 -9.274 0.000) 10.848 16.900 ( 13.606 -11.790 0.000) 18.003 17.657 ( -8.223 14.638 0.000) 16.790 18.733 ( -0.781 -2.208 0.000) 2.342 18.853 ( 4.012 -21.239 0.000) 21.614 18.877 ( 2.752 5.722 0.000) 6.349 19.318 ( -3.650 9.641 0.000) 10.309 19.361 ( 0.725 1.049 0.000) 1.275 21.040 ( -1.062 -4.546 0.000) 4.668 21.229 ( -5.877 -4.896 0.000) 7.649 21.640 ( 0.631 5.592 0.000) 5.627 22.236 ( -4.552 -14.698 0.000) 15.387 27.617 ( 2.774 1.596 0.000) 3.201 27.692 ( -0.351 -0.220 0.000) 0.414 27.799 ( 4.378 1.143 0.000) 4.525 27.909 ( -1.661 6.984 0.000) 7.179 28.545 ( -5.697 -9.146 0.000) 10.775 29.784 ( 0.204 0.386 0.000) 0.437 29.811 ( 0.159 0.240 0.000) 0.288 30.003 ( -1.362 9.310 0.000) 9.409 30.128 ( 9.417 1.328 0.000) 9.510 30.359 ( -0.816 1.532 0.000) 1.735 30.469 ( -0.365 -0.629 0.000) 0.727 30.651 ( 1.218 0.901 0.000) 1.515 30.709 ( 4.258 8.004 0.000) 9.066 31.399 ( 0.844 1.477 0.000) 1.701 31.495 ( 0.606 1.033 0.000) 1.198 31.572 ( -5.425 -9.228 0.000) 10.705 32.328 ( -0.524 -1.027 0.000) 1.153 34.646 ( -3.538 -6.127 0.000) 7.076 ======================= Grid point 22 (13/45) ======================= q-point: ( 0.33 0.22 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 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.473 ( -10.810 4.506 0.000) 11.712 1.719 ( 7.922 -12.441 0.000) 14.749 2.449 ( 4.787 22.070 0.000) 22.583 3.046 ( 4.811 1.490 0.000) 5.037 3.054 ( 1.126 -2.209 0.000) 2.479 3.183 ( -1.192 -2.115 0.000) 2.428 3.286 ( 5.139 -7.238 0.000) 8.877 3.386 ( -10.879 -4.910 0.000) 11.936 3.402 ( -4.582 8.314 0.000) 9.493 3.491 ( 1.168 -5.495 0.000) 5.618 3.521 ( 1.039 0.802 0.000) 1.313 3.638 ( 2.900 3.931 0.000) 4.885 3.666 ( 2.042 -4.338 0.000) 4.794 3.906 ( -5.207 2.671 0.000) 5.852 3.989 ( -14.518 -4.496 0.000) 15.199 4.015 ( 3.061 -2.884 0.000) 4.206 4.124 ( 5.103 -14.923 0.000) 15.772 4.775 ( 3.021 16.630 0.000) 16.902 4.983 ( -9.496 21.499 0.000) 23.503 5.396 ( -5.591 25.568 0.000) 26.172 5.551 ( 26.298 12.508 0.000) 29.121 5.830 ( -0.988 4.864 0.000) 4.963 6.197 ( -6.931 -11.505 0.000) 13.431 6.229 ( 3.823 2.476 0.000) 4.555 6.524 ( -0.385 -20.522 0.000) 20.526 6.539 ( 5.487 -16.342 0.000) 17.238 6.920 ( -4.471 -19.219 0.000) 19.733 7.311 ( 3.394 4.968 0.000) 6.017 7.496 ( -1.919 -4.656 0.000) 5.036 7.577 ( -6.624 6.729 0.000) 9.442 7.712 ( 7.678 -2.369 0.000) 8.035 8.130 ( -3.666 -18.119 0.000) 18.486 8.902 ( 1.210 -1.327 0.000) 1.796 9.197 ( -1.078 8.009 0.000) 8.081 9.399 ( -2.413 15.260 0.000) 15.449 9.820 ( -4.125 20.101 0.000) 20.520 9.824 ( -3.175 -4.079 0.000) 5.169 10.076 ( -1.489 -4.118 0.000) 4.379 10.392 ( 11.124 -4.285 0.000) 11.921 10.801 ( -2.147 -4.560 0.000) 5.041 10.919 ( 2.160 -0.652 0.000) 2.257 11.437 ( -0.253 -16.235 0.000) 16.237 11.527 ( -2.502 -1.882 0.000) 3.131 12.451 ( -6.259 9.736 0.000) 11.574 12.589 ( 1.120 2.399 0.000) 2.648 12.799 ( -1.502 5.091 0.000) 5.308 12.849 ( -2.372 0.179 0.000) 2.379 12.885 ( 2.948 -2.445 0.000) 3.830 13.092 ( -0.878 2.681 0.000) 2.821 13.240 ( 0.195 -3.537 0.000) 3.542 13.893 ( 0.230 0.608 0.000) 0.650 14.175 ( 7.005 5.311 0.000) 8.791 14.413 ( 0.608 -0.993 0.000) 1.164 14.658 ( 0.362 -3.369 0.000) 3.388 15.272 ( -2.478 11.360 0.000) 11.627 15.325 ( 1.307 -0.877 0.000) 1.574 15.652 ( 2.816 -5.267 0.000) 5.972 15.769 ( 4.157 4.704 0.000) 6.278 15.880 ( -3.499 -2.859 0.000) 4.519 16.584 ( -3.699 10.912 0.000) 11.522 16.738 ( -0.123 -6.200 0.000) 6.201 16.987 ( 4.721 -11.711 0.000) 12.626 17.563 ( 0.618 -4.702 0.000) 4.743 18.697 ( -0.595 -1.508 0.000) 1.621 18.823 ( -9.949 13.387 0.000) 16.679 18.977 ( -2.184 10.995 0.000) 11.210 19.356 ( 2.713 -6.501 0.000) 7.045 19.381 ( 7.178 -2.403 0.000) 7.569 20.966 ( -3.217 -0.907 0.000) 3.342 21.105 ( -5.098 1.128 0.000) 5.221 21.703 ( 1.690 3.173 0.000) 3.595 22.068 ( 2.933 -16.891 0.000) 17.143 27.651 ( -0.497 1.820 0.000) 1.886 27.685 ( -0.079 -0.321 0.000) 0.331 27.870 ( -4.947 8.534 0.000) 9.864 27.970 ( 5.443 2.334 0.000) 5.923 28.386 ( 1.977 -15.237 0.000) 15.364 29.790 ( -0.169 0.659 0.000) 0.680 29.814 ( 0.311 -0.412 0.000) 0.516 30.068 ( -4.383 13.311 0.000) 14.014 30.250 ( 1.619 2.104 0.000) 2.655 30.347 ( -0.088 -0.491 0.000) 0.499 30.460 ( -0.119 -0.302 0.000) 0.324 30.619 ( 1.566 -5.320 0.000) 5.546 30.906 ( 1.933 12.025 0.000) 12.180 31.402 ( -1.203 -11.322 0.000) 11.386 31.423 ( -0.510 2.401 0.000) 2.455 31.506 ( 0.976 -1.241 0.000) 1.579 32.310 ( 0.197 -1.644 0.000) 1.656 34.562 ( -1.146 -2.687 0.000) 2.921 ======================= Grid point 23 (14/45) ======================= q-point: (-0.56 0.22 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 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.467 ( 0.222 9.896 0.000) 9.898 1.748 ( 10.846 -12.777 0.000) 16.760 2.473 ( -22.384 6.475 0.000) 23.301 2.965 ( 3.093 -0.375 0.000) 3.115 3.013 ( -7.424 -0.683 0.000) 7.455 3.189 ( -0.889 0.816 0.000) 1.207 3.262 ( -1.666 -2.230 0.000) 2.783 3.432 ( -0.623 5.008 0.000) 5.047 3.438 ( 13.614 -0.222 0.000) 13.616 3.543 ( 10.428 -6.799 0.000) 12.449 3.570 ( 3.457 -0.137 0.000) 3.460 3.601 ( -4.019 -2.650 0.000) 4.814 3.654 ( -7.782 -1.642 0.000) 7.954 3.863 ( 5.500 11.455 0.000) 12.707 3.931 ( 2.219 4.367 0.000) 4.898 4.035 ( 3.976 -5.777 0.000) 7.013 4.199 ( 15.019 -8.979 0.000) 17.498 4.806 ( -14.054 1.712 0.000) 14.157 4.855 ( -25.481 23.846 0.000) 34.899 5.376 ( -21.211 18.133 0.000) 27.905 5.631 ( -12.365 -15.717 0.000) 19.997 5.840 ( -10.628 2.637 0.000) 10.950 6.226 ( 16.606 0.393 0.000) 16.611 6.311 ( -1.328 -1.223 0.000) 1.805 6.469 ( 10.052 -13.666 0.000) 16.965 6.474 ( 16.281 -9.141 0.000) 18.672 6.929 ( 19.367 -6.403 0.000) 20.398 7.302 ( -6.770 0.201 0.000) 6.773 7.502 ( 5.296 -1.037 0.000) 5.396 7.542 ( -5.293 7.908 0.000) 9.516 7.735 ( 0.137 -5.688 0.000) 5.690 8.156 ( 20.031 -7.752 0.000) 21.479 8.889 ( -1.453 -0.558 0.000) 1.556 9.204 ( -5.579 4.530 0.000) 7.187 9.453 ( -8.060 7.189 0.000) 10.801 9.738 ( -1.095 4.368 0.000) 4.503 9.804 ( -16.909 14.079 0.000) 22.003 10.102 ( 6.438 -1.894 0.000) 6.711 10.405 ( -0.894 -12.084 0.000) 12.117 10.797 ( 4.755 -0.126 0.000) 4.756 10.911 ( -1.385 -1.661 0.000) 2.163 11.449 ( 15.408 -8.603 0.000) 17.647 11.526 ( 2.730 1.301 0.000) 3.024 12.436 ( -6.744 9.903 0.000) 11.981 12.595 ( -1.851 1.357 0.000) 2.295 12.814 ( -2.674 2.920 0.000) 3.959 12.835 ( -0.292 1.361 0.000) 1.392 12.909 ( 3.109 -3.636 0.000) 4.784 13.107 ( -0.570 1.600 0.000) 1.698 13.215 ( 0.624 -0.851 0.000) 1.055 13.893 ( -0.630 0.099 0.000) 0.638 14.131 ( -9.956 -1.259 0.000) 10.035 14.476 ( 3.519 -4.392 0.000) 5.628 14.640 ( 1.906 -0.925 0.000) 2.119 15.274 ( -8.408 7.768 0.000) 11.447 15.322 ( -0.182 -1.383 0.000) 1.395 15.649 ( 2.858 -4.954 0.000) 5.719 15.770 ( -6.213 -1.294 0.000) 6.347 15.881 ( 4.324 1.577 0.000) 4.603 16.693 ( 1.142 15.495 0.000) 15.537 16.741 ( 5.639 -3.111 0.000) 6.441 16.791 ( -8.569 -11.835 0.000) 14.612 17.705 ( 18.308 -12.574 0.000) 22.210 18.695 ( 1.377 -0.108 0.000) 1.381 18.704 ( -18.677 21.218 0.000) 28.267 18.979 ( -8.174 7.262 0.000) 10.934 19.355 ( 4.205 -5.581 0.000) 6.988 19.443 ( 3.218 -8.437 0.000) 9.029 20.964 ( 1.941 2.559 0.000) 3.212 21.111 ( 2.733 4.428 0.000) 5.204 21.726 ( -2.097 -0.154 0.000) 2.103 22.038 ( 10.875 -10.263 0.000) 14.953 27.644 ( -2.296 1.902 0.000) 2.981 27.686 ( 0.443 -0.155 0.000) 0.469 27.834 ( -6.497 6.442 0.000) 9.149 28.020 ( -2.206 -1.912 0.000) 2.919 28.382 ( 12.546 -9.606 0.000) 15.801 29.790 ( -0.475 0.473 0.000) 0.670 29.814 ( 0.190 -0.472 0.000) 0.509 30.093 ( -7.556 11.767 0.000) 13.985 30.208 ( -5.320 -1.299 0.000) 5.476 30.364 ( 1.398 -0.612 0.000) 1.526 30.460 ( 0.322 -0.049 0.000) 0.325 30.622 ( 3.948 -4.033 0.000) 5.644 30.900 ( -11.858 4.644 0.000) 12.734 31.404 ( 10.479 -4.686 0.000) 11.479 31.423 ( -1.820 1.641 0.000) 2.450 31.506 ( 0.581 -1.464 0.000) 1.575 32.310 ( 1.281 -0.968 0.000) 1.606 34.562 ( 2.901 -0.352 0.000) 2.922 ======================= Grid point 31 (15/45) ======================= q-point: ( 0.33 0.33 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 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.550 ( -2.350 -4.700 0.000) 5.254 1.550 ( 2.350 4.700 0.000) 5.254 2.932 ( -9.992 -19.984 0.000) 22.343 2.932 ( 9.992 19.984 0.000) 22.343 2.990 ( 0.000 -0.000 0.000) 0.000 3.053 ( -0.000 -0.000 0.000) 0.000 3.221 ( -0.000 -0.000 0.000) 0.000 3.381 ( -2.088 -4.177 0.000) 4.670 3.381 ( 2.088 4.177 0.000) 4.670 3.503 ( -1.534 -3.069 0.000) 3.431 3.503 ( 1.534 3.069 0.000) 3.431 3.627 ( -0.000 -0.000 0.000) 0.000 3.821 ( -4.669 -9.338 0.000) 10.440 3.821 ( 4.669 9.338 0.000) 10.440 3.955 ( -1.154 -2.308 0.000) 2.580 3.955 ( 1.154 2.308 0.000) 2.580 3.974 ( -0.000 -0.000 0.000) 0.000 4.922 ( -0.000 -0.000 0.000) 0.000 5.543 ( -12.694 -25.387 0.000) 28.384 5.543 ( 12.694 25.387 0.000) 28.384 5.719 ( 0.000 0.000 0.000) 0.000 5.755 ( -0.000 -0.000 0.000) 0.000 6.193 ( -5.888 -11.777 0.000) 13.167 6.193 ( 5.888 11.777 0.000) 13.167 6.286 ( -1.436 -2.871 0.000) 3.210 6.286 ( 1.436 2.871 0.000) 3.210 6.682 ( -0.000 -0.000 0.000) 0.000 7.405 ( -2.157 -4.314 0.000) 4.823 7.405 ( 2.157 4.314 0.000) 4.823 7.654 ( 0.000 0.000 0.000) 0.000 7.809 ( -6.021 -12.042 0.000) 13.463 7.809 ( 6.021 12.042 0.000) 13.463 8.890 ( -0.000 -0.000 0.000) 0.000 9.274 ( -0.000 -0.000 0.000) 0.000 9.669 ( -4.879 -9.758 0.000) 10.910 9.669 ( 4.879 9.758 0.000) 10.910 10.029 ( -0.000 -0.000 0.000) 0.000 10.194 ( -7.416 -14.832 0.000) 16.583 10.194 ( 7.416 14.832 0.000) 16.583 10.739 ( -0.000 0.000 0.000) 0.000 11.097 ( -7.382 -14.764 0.000) 16.507 11.097 ( 7.382 14.764 0.000) 16.507 11.514 ( -0.000 -0.000 0.000) 0.000 12.578 ( -1.622 -3.243 0.000) 3.626 12.578 ( 1.622 3.243 0.000) 3.626 12.853 ( -0.491 -0.981 0.000) 1.097 12.853 ( 0.491 0.981 0.000) 1.097 12.862 ( -0.000 -0.000 0.000) 0.000 13.164 ( -1.750 -3.500 0.000) 3.913 13.164 ( 1.750 3.500 0.000) 3.913 13.899 ( -0.000 -0.000 0.000) 0.000 14.323 ( -4.060 -8.121 0.000) 9.079 14.323 ( 4.060 8.121 0.000) 9.079 14.602 ( -0.000 -0.000 0.000) 0.000 15.315 ( -0.000 -0.000 0.000) 0.000 15.493 ( -4.744 -9.488 0.000) 10.608 15.493 ( 4.744 9.488 0.000) 10.608 15.834 ( -0.995 -1.991 0.000) 2.226 15.834 ( 0.995 1.991 0.000) 2.226 16.675 ( -0.000 -0.000 0.000) 0.000 16.805 ( -3.117 -6.235 0.000) 6.971 16.805 ( 3.117 6.235 0.000) 6.971 17.434 ( 0.000 -0.000 0.000) 0.000 18.682 ( -0.000 -0.000 0.000) 0.000 19.182 ( -8.461 -16.921 0.000) 18.919 19.182 ( 8.461 16.921 0.000) 18.919 19.189 ( -4.626 -9.252 0.000) 10.344 19.189 ( 4.626 9.252 0.000) 10.344 20.960 ( -0.000 -0.000 0.000) 0.000 21.111 ( -0.000 -0.000 0.000) 0.000 21.812 ( -3.803 -7.606 0.000) 8.504 21.812 ( 3.803 7.606 0.000) 8.504 27.674 ( -0.363 -0.725 0.000) 0.811 27.674 ( 0.363 0.725 0.000) 0.811 27.996 ( -0.000 -0.000 0.000) 0.000 28.094 ( -5.997 -11.995 0.000) 13.411 28.094 ( 5.997 11.995 0.000) 13.411 29.803 ( -0.295 -0.591 0.000) 0.661 29.803 ( 0.295 0.591 0.000) 0.661 30.265 ( -0.673 -1.346 0.000) 1.505 30.265 ( 0.673 1.346 0.000) 1.505 30.306 ( -0.000 -0.000 0.000) 0.000 30.457 ( -0.000 -0.000 0.000) 0.000 30.547 ( -0.000 -0.000 0.000) 0.000 31.158 ( -6.036 -12.072 0.000) 13.497 31.158 ( 6.036 12.072 0.000) 13.497 31.470 ( -1.040 -2.080 0.000) 2.325 31.470 ( 1.040 2.080 0.000) 2.325 32.292 ( -0.000 -0.000 0.000) 0.000 34.535 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 91 (16/45) ======================= q-point: ( 0.00 0.00 0.20) 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 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.890 ( 0.000 0.000 45.977) 45.977 0.890 ( 0.000 0.000 45.977) 45.977 1.866 ( 0.000 0.000 81.648) 81.648 2.955 ( 0.000 0.000 33.644) 33.644 2.955 ( -0.000 0.000 33.644) 33.644 3.072 ( 0.000 0.000 -10.019) 10.019 3.072 ( 0.000 0.000 -10.019) 10.019 3.293 ( 0.000 -0.000 1.726) 1.726 3.489 ( -0.000 0.000 -1.511) 1.511 3.489 ( 0.000 -0.000 -1.511) 1.511 3.793 ( 0.000 -0.000 -3.702) 3.702 3.904 ( -0.000 0.000 3.900) 3.900 3.904 ( -0.000 0.000 3.900) 3.900 4.053 ( 0.000 0.000 12.227) 12.227 4.053 ( 0.000 0.000 12.227) 12.227 4.198 ( 0.000 0.000 -1.888) 1.888 4.380 ( 0.000 0.000 2.189) 2.189 4.429 ( 0.000 0.000 0.117) 0.117 4.823 ( -0.000 0.000 -26.161) 26.161 4.823 ( 0.000 0.000 -26.161) 26.161 5.719 ( 0.000 0.000 0.635) 0.635 5.719 ( 0.000 0.000 0.635) 0.635 5.811 ( 0.000 -0.000 11.328) 11.328 7.014 ( 0.000 0.000 -5.388) 5.388 7.014 ( 0.000 -0.000 -5.388) 5.388 7.088 ( 0.000 0.000 -6.288) 6.288 7.088 ( 0.000 0.000 -6.288) 6.288 7.356 ( -0.000 0.000 3.297) 3.297 7.506 ( 0.000 0.000 -1.309) 1.309 7.523 ( -0.000 0.000 2.914) 2.914 7.523 ( -0.000 0.000 2.914) 2.914 7.907 ( -0.000 0.000 -21.973) 21.973 7.907 ( -0.000 -0.000 -21.973) 21.973 8.712 ( 0.000 0.000 -47.226) 47.226 9.347 ( 0.000 0.000 41.268) 41.268 9.347 ( -0.000 0.000 41.268) 41.268 10.406 ( -0.000 0.000 0.520) 0.520 10.628 ( -0.000 0.000 -6.804) 6.804 11.523 ( 0.000 0.000 -12.708) 12.708 11.523 ( 0.000 -0.000 -12.708) 12.708 11.544 ( -0.000 0.000 4.240) 4.240 11.544 ( 0.000 0.000 4.240) 4.240 11.858 ( 0.000 0.000 -0.707) 0.707 12.132 ( 0.000 -0.000 -3.310) 3.310 12.157 ( -0.000 0.000 -17.096) 17.096 12.157 ( 0.000 0.000 -17.096) 17.096 12.974 ( -0.000 0.000 8.387) 8.387 12.974 ( 0.000 -0.000 8.387) 8.387 13.217 ( -0.000 0.000 0.251) 0.251 13.217 ( 0.000 0.000 0.251) 0.251 13.445 ( -0.000 0.000 40.853) 40.853 13.703 ( 0.000 0.000 6.977) 6.977 13.703 ( 0.000 0.000 6.977) 6.977 14.806 ( 0.000 0.000 -22.865) 22.865 14.806 ( 0.000 0.000 -22.865) 22.865 15.558 ( 0.000 0.000 -4.034) 4.034 15.587 ( 0.000 0.000 -0.277) 0.277 15.692 ( 0.000 0.000 -16.098) 16.098 16.246 ( -0.000 0.000 7.005) 7.005 16.496 ( -0.000 0.000 -1.280) 1.280 16.840 ( -0.000 0.000 27.188) 27.188 16.840 ( 0.000 -0.000 27.188) 27.188 17.912 ( 0.000 0.000 0.464) 0.464 18.373 ( -0.000 0.000 -16.985) 16.985 18.457 ( -0.000 0.000 -14.615) 14.615 18.457 ( 0.000 0.000 -14.615) 14.615 19.644 ( 0.000 -0.000 21.904) 21.904 20.643 ( -0.000 0.000 -6.451) 6.451 21.285 ( -0.000 0.000 3.533) 3.533 21.285 ( 0.000 0.000 3.533) 3.533 21.498 ( 0.000 0.000 -1.530) 1.530 21.498 ( 0.000 0.000 -1.530) 1.530 27.612 ( 0.000 0.000 7.928) 7.928 27.612 ( -0.000 -0.000 7.928) 7.928 27.741 ( 0.000 -0.000 0.606) 0.606 27.789 ( 0.000 0.000 -0.454) 0.454 28.623 ( 0.000 0.000 -18.961) 18.961 28.623 ( 0.000 -0.000 -18.961) 18.961 29.818 ( 0.000 0.000 2.544) 2.544 29.818 ( 0.000 -0.000 2.544) 2.544 29.951 ( 0.000 0.000 8.131) 8.131 29.951 ( 0.000 0.000 8.131) 8.131 30.233 ( 0.000 0.000 9.693) 9.693 30.233 ( 0.000 0.000 9.693) 9.693 30.934 ( 0.000 -0.000 9.052) 9.052 31.258 ( 0.000 0.000 -8.988) 8.988 31.258 ( -0.000 0.000 -8.988) 8.988 32.012 ( 0.000 0.000 -16.554) 16.554 34.299 ( 0.000 0.000 13.003) 13.003 35.081 ( -0.000 0.000 -6.139) 6.139 ======================= Grid point 92 (17/45) ======================= q-point: ( 0.11 0.00 0.20) 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 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.237 ( 25.803 15.146 30.893) 43.007 1.408 ( 32.167 18.365 29.861) 47.578 2.103 ( 22.665 13.122 66.868) 71.814 2.886 ( -8.201 -3.839 36.110) 37.228 2.945 ( -9.330 -6.507 -0.909) 11.412 2.984 ( 0.843 1.045 23.011) 23.051 3.092 ( 1.680 0.330 -5.841) 6.087 3.330 ( 2.226 1.552 0.658) 2.792 3.504 ( 1.501 0.233 -1.482) 2.122 3.516 ( 1.686 1.608 -1.111) 2.582 3.649 ( -1.911 -0.924 -1.334) 2.507 3.898 ( -1.291 -2.362 2.718) 3.825 3.960 ( -1.652 -1.173 6.322) 6.639 4.018 ( -2.096 -0.120 8.342) 8.602 4.099 ( 2.559 1.962 9.564) 10.093 4.179 ( -7.164 -5.035 0.076) 8.757 4.204 ( -6.932 -1.378 1.068) 7.148 4.395 ( -1.135 -2.538 -0.404) 2.809 4.831 ( 0.343 0.043 -26.287) 26.289 4.907 ( 4.690 2.924 -23.042) 23.696 5.688 ( -3.189 -1.762 1.522) 3.949 5.836 ( 3.480 4.385 -5.125) 7.590 5.870 ( 5.577 1.329 6.564) 8.715 6.607 ( -17.286 -10.905 3.628) 20.758 6.672 ( -15.715 -9.785 3.005) 18.755 7.171 ( -1.080 -1.305 -5.997) 6.232 7.234 ( -7.140 6.098 -13.899) 16.774 7.338 ( -0.444 -10.091 -9.157) 13.634 7.439 ( 3.856 3.149 -4.670) 6.826 7.514 ( -1.612 1.033 2.497) 3.146 7.701 ( 12.677 3.841 5.669) 14.409 7.978 ( 4.972 6.122 -19.692) 21.213 8.169 ( 17.508 8.984 -12.065) 23.083 8.769 ( 4.720 2.682 -39.281) 39.654 9.390 ( 3.698 2.486 40.087) 40.333 9.455 ( 9.209 5.003 31.012) 32.735 10.174 ( -18.562 -10.727 1.544) 21.494 10.567 ( -5.651 -3.246 -6.259) 9.036 11.138 ( -22.240 -13.927 2.859) 26.396 11.448 ( -5.344 3.974 0.529) 6.681 11.466 ( -19.097 -7.536 -1.843) 20.613 11.596 ( 3.973 -14.025 -7.330) 16.316 11.798 ( 4.535 11.065 -18.910) 22.374 12.021 ( 6.292 2.566 7.497) 10.118 12.160 ( 0.335 -0.464 -19.630) 19.639 12.569 ( 8.540 5.311 -14.807) 17.900 13.016 ( 2.931 1.004 8.021) 8.599 13.065 ( 5.672 3.505 7.213) 9.823 13.202 ( -0.376 0.541 2.460) 2.546 13.261 ( 3.782 1.680 2.258) 4.714 13.671 ( 10.533 6.269 25.850) 28.609 13.717 ( 7.325 4.482 10.377) 13.470 13.758 ( 6.240 3.100 6.013) 9.203 14.623 ( -15.818 -9.142 0.516) 18.277 14.865 ( 4.010 2.388 -22.104) 22.591 15.060 ( -15.876 -9.250 10.553) 21.189 15.567 ( -1.833 -1.039 3.466) 4.056 15.581 ( -0.406 -0.235 -0.191) 0.506 16.076 ( -3.194 -1.843 0.079) 3.688 16.501 ( 0.439 -0.143 -2.355) 2.399 16.907 ( 4.761 3.735 23.539) 24.305 17.355 ( 12.033 6.347 -5.397) 14.636 17.630 ( -17.508 -10.148 -3.120) 20.476 18.466 ( 5.438 3.711 -13.790) 15.281 18.480 ( 4.072 1.926 -13.922) 14.632 18.710 ( 15.451 8.832 -11.530) 21.205 19.411 ( -10.206 -5.917 26.477) 28.986 20.414 ( -18.681 -10.678 -4.175) 21.919 21.272 ( -3.525 0.866 3.736) 5.209 21.344 ( 6.018 1.001 3.376) 6.973 21.471 ( -1.729 -2.041 -1.387) 3.013 22.117 ( 24.481 14.700 -34.156) 44.520 27.615 ( 0.036 0.488 7.692) 7.708 27.667 ( 4.562 2.205 8.333) 9.753 27.737 ( -0.131 -0.075 0.926) 0.939 27.785 ( -0.289 -0.198 -0.449) 0.570 28.607 ( -1.179 -0.792 -18.489) 18.544 29.031 ( 22.466 12.950 -42.292) 49.609 29.826 ( 0.661 0.919 2.924) 3.136 29.895 ( 5.423 3.836 3.668) 7.588 29.985 ( 4.751 -0.124 6.885) 8.366 30.026 ( 4.917 4.478 9.266) 11.406 30.247 ( 1.175 0.976 8.305) 8.445 30.283 ( 4.696 2.512 5.858) 7.917 30.899 ( -2.917 -1.693 8.195) 8.862 31.263 ( 0.468 0.258 -8.520) 8.537 31.279 ( 1.800 1.053 -9.058) 9.295 31.940 ( -6.225 -3.595 -15.076) 16.702 33.622 ( -36.833 -21.262 53.232) 68.135 35.000 ( -6.859 -3.960 -7.354) 10.808 ======================= Grid point 93 (18/45) ======================= q-point: ( 0.22 0.00 0.20) 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 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.854 ( 26.048 14.653 14.976) 33.429 1.982 ( 20.431 12.008 40.074) 46.557 2.496 ( -24.696 -9.287 24.678) 36.126 2.718 ( 5.665 1.288 22.061) 22.813 2.827 ( 16.671 5.322 14.069) 22.454 3.096 ( 6.583 4.676 12.212) 14.640 3.138 ( 9.103 4.890 3.303) 10.848 3.345 ( -1.603 -1.050 1.080) 2.200 3.521 ( 0.170 -0.198 0.461) 0.530 3.576 ( 3.077 3.298 -1.306) 4.696 3.684 ( 2.773 3.327 1.518) 4.590 3.732 ( -9.276 -5.225 4.101) 11.409 3.923 ( -9.016 0.935 3.903) 9.869 3.956 ( 0.579 -2.596 2.361) 3.556 4.011 ( -0.779 -6.075 5.962) 8.547 4.165 ( -3.442 4.658 3.864) 6.962 4.219 ( 8.208 -0.789 12.587) 15.048 4.332 ( -1.176 -3.216 -2.580) 4.287 4.817 ( -1.531 -1.435 -17.761) 17.884 5.014 ( 3.474 3.256 -16.956) 17.612 5.567 ( -6.207 -4.760 4.826) 9.191 5.667 ( -20.207 -2.619 -3.320) 20.645 5.946 ( 3.496 -2.156 -2.796) 4.969 6.390 ( 1.495 -11.012 11.865) 16.257 6.576 ( 4.117 11.091 -6.793) 13.642 6.980 ( -12.834 -7.274 -19.225) 24.233 7.145 ( -4.227 3.389 -1.340) 5.581 7.315 ( 0.707 -4.622 -17.405) 18.022 7.486 ( -4.059 2.677 0.162) 4.865 7.518 ( 3.327 -1.640 -3.770) 5.288 7.926 ( 13.604 -0.568 6.546) 15.107 8.143 ( 3.520 9.231 -12.654) 16.053 8.530 ( 14.414 7.629 -9.115) 18.683 8.890 ( 5.378 2.828 -23.473) 24.246 9.500 ( 2.538 3.092 31.248) 31.503 9.690 ( -17.891 -7.199 7.994) 20.876 9.704 ( 9.289 0.747 9.166) 13.071 10.349 ( -14.668 -7.788 -3.500) 16.973 10.717 ( -11.623 -7.388 9.458) 16.707 11.055 ( -15.424 -8.752 -4.990) 18.423 11.421 ( -6.972 10.396 0.983) 12.557 11.557 ( 6.290 -15.610 -6.619) 18.084 11.963 ( 0.279 8.802 -15.379) 17.722 12.066 ( -0.560 -0.975 10.819) 10.877 12.168 ( 2.482 -1.531 -23.471) 23.651 12.594 ( -5.465 -2.025 -5.913) 8.303 13.061 ( 2.535 -1.301 4.496) 5.323 13.143 ( -1.298 0.966 12.199) 12.306 13.226 ( 3.632 1.617 9.730) 10.511 13.338 ( 2.511 1.962 7.502) 8.150 13.713 ( 1.103 1.740 -0.392) 2.098 13.940 ( 12.063 5.874 1.059) 13.458 14.175 ( 21.428 11.987 17.820) 30.338 14.400 ( -3.203 -1.750 14.714) 15.160 14.828 ( -4.235 -2.096 -13.626) 14.422 15.065 ( 7.570 3.709 -22.404) 23.937 15.527 ( -1.616 -0.589 5.025) 5.311 15.577 ( 0.391 0.305 0.261) 0.560 16.017 ( -2.586 -1.518 -3.003) 4.243 16.485 ( -1.846 -2.608 -6.945) 7.645 17.023 ( 1.863 6.628 16.211) 17.612 17.278 ( -10.290 -6.611 -0.731) 12.252 17.478 ( 4.302 -1.484 4.002) 6.060 18.526 ( 2.357 2.174 -12.516) 12.920 18.662 ( 7.518 4.325 -9.359) 12.760 18.998 ( 8.594 5.087 -12.532) 16.025 19.261 ( -2.968 -2.141 18.316) 18.678 19.911 ( -24.294 -13.167 2.131) 27.715 21.174 ( -7.767 -0.107 3.386) 8.474 21.360 ( -3.199 -9.165 0.813) 9.741 21.506 ( 6.808 4.365 1.962) 8.322 22.372 ( 1.643 2.975 -23.728) 23.971 27.618 ( -0.661 1.017 7.223) 7.324 27.713 ( -0.141 -0.340 1.561) 1.604 27.761 ( -0.382 0.343 1.068) 1.185 27.831 ( 7.289 2.430 7.536) 10.762 28.581 ( -0.752 -0.760 -17.710) 17.742 29.359 ( 8.518 3.862 -34.532) 35.776 29.862 ( 1.453 2.743 3.716) 4.841 29.974 ( 0.347 3.269 11.850) 12.298 30.122 ( 5.918 -0.871 3.923) 7.153 30.158 ( 8.726 2.583 4.382) 10.100 30.295 ( 1.583 4.598 5.620) 7.432 30.432 ( 8.245 4.352 0.281) 9.327 30.822 ( -3.356 -2.158 6.288) 7.447 31.275 ( 0.573 0.270 -7.807) 7.832 31.331 ( 2.644 1.633 -9.350) 9.853 31.766 ( -8.457 -4.917 -11.933) 15.431 33.054 ( -15.573 -8.958 48.861) 52.059 34.804 ( -9.841 -5.683 -9.869) 15.051 ======================= Grid point 94 (19/45) ======================= q-point: ( 0.33 0.00 0.20) 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 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.938 ( -15.595 -9.632 28.425) 33.822 2.321 ( 8.833 4.718 29.626) 31.273 2.452 ( 17.620 9.929 21.135) 29.253 2.655 ( -0.134 0.026 17.728) 17.728 3.073 ( 5.990 6.424 2.178) 9.050 3.113 ( -1.208 0.702 -5.022) 5.212 3.244 ( -5.305 -2.238 -2.429) 6.250 3.419 ( 0.760 -2.584 3.245) 4.217 3.509 ( -1.183 -2.922 2.334) 3.923 3.597 ( -2.946 -0.829 1.778) 3.539 3.702 ( 1.363 3.873 -0.143) 4.109 3.742 ( -9.778 -1.161 0.593) 9.865 3.809 ( -5.554 -6.404 -0.403) 8.487 3.905 ( 12.241 8.018 1.589) 14.719 4.011 ( 4.517 -5.173 9.078) 11.383 4.254 ( 3.873 4.210 -0.681) 5.761 4.280 ( -2.485 4.934 -0.952) 5.606 4.362 ( 9.928 -2.513 19.424) 21.959 4.772 ( -1.568 0.525 11.613) 11.730 4.991 ( -3.969 -0.950 3.613) 5.451 5.431 ( -2.686 -4.185 0.975) 5.068 5.538 ( 5.495 6.972 -2.961) 9.358 5.971 ( 1.206 0.821 -10.946) 11.042 6.380 ( 1.799 -1.975 3.860) 4.694 6.698 ( -11.213 -6.255 -23.908) 27.137 6.788 ( 5.996 6.673 -17.950) 20.066 7.115 ( -1.224 -0.711 -4.215) 4.446 7.273 ( 0.528 -3.693 -13.577) 14.080 7.429 ( -6.296 4.310 -3.847) 8.545 7.522 ( 1.903 -4.822 2.137) 5.607 8.125 ( 3.149 0.484 19.698) 19.954 8.247 ( 6.338 3.043 -19.360) 20.597 8.761 ( 5.945 2.272 -11.138) 12.828 8.963 ( -1.800 3.818 -8.893) 9.844 9.205 ( -10.489 -9.908 3.729) 14.903 9.620 ( -2.877 0.986 21.259) 21.475 9.872 ( 3.206 -0.229 -11.369) 11.814 10.030 ( -11.192 -3.310 13.167) 17.595 10.636 ( 4.089 1.077 15.893) 16.446 10.818 ( -5.769 -3.280 -6.852) 9.539 11.412 ( -7.291 12.469 1.389) 14.511 11.502 ( 5.744 -16.268 -4.267) 17.772 11.958 ( -4.891 -0.220 12.132) 13.083 12.036 ( -2.241 1.825 -8.984) 9.437 12.217 ( 3.697 -0.420 -27.473) 27.724 12.429 ( -8.175 -4.322 0.219) 9.250 13.043 ( -3.164 -2.388 7.410) 8.403 13.117 ( 0.794 -1.084 5.092) 5.266 13.315 ( 3.782 1.547 17.020) 17.503 13.377 ( 0.316 1.391 12.831) 12.910 13.753 ( 1.307 1.790 -5.492) 5.922 14.229 ( 11.645 9.062 -0.712) 14.772 14.387 ( 2.219 -1.815 12.514) 12.838 14.560 ( 11.558 6.729 6.450) 14.849 14.783 ( 0.079 0.659 -18.032) 18.044 15.213 ( 6.558 1.763 -20.518) 21.612 15.502 ( -1.791 0.372 -0.781) 1.989 15.622 ( 3.700 2.552 0.449) 4.517 15.951 ( -3.356 -2.021 -3.685) 5.379 16.367 ( -6.809 -5.194 -13.860) 16.292 17.037 ( -2.366 -1.269 9.606) 9.974 17.259 ( 2.698 14.568 11.271) 18.616 17.562 ( 11.637 -8.567 8.561) 16.796 18.583 ( 1.059 2.399 -10.094) 10.429 18.735 ( -2.237 -0.408 -4.393) 4.947 18.948 ( -16.764 -4.735 -5.820) 18.366 19.320 ( 9.394 1.721 4.450) 10.536 19.533 ( -6.050 -3.108 5.973) 9.052 21.038 ( -7.071 -1.671 2.084) 7.559 21.161 ( -8.116 -9.612 0.278) 12.583 21.659 ( 6.326 2.930 2.597) 7.440 22.363 ( -2.912 0.947 -14.684) 14.999 27.613 ( -1.033 0.988 6.893) 7.040 27.706 ( -0.211 -0.351 1.137) 1.208 27.750 ( -0.806 0.102 0.023) 0.813 27.988 ( 7.673 1.983 9.632) 12.474 28.570 ( -0.164 -0.121 -16.863) 16.864 29.467 ( 3.357 0.400 -23.443) 23.685 29.920 ( 1.600 3.574 6.200) 7.333 29.999 ( 0.010 1.745 14.841) 14.943 30.149 ( -0.091 -1.280 4.419) 4.602 30.288 ( 7.266 -4.403 -0.621) 8.519 30.380 ( -0.279 7.744 3.676) 8.577 30.611 ( 7.286 4.415 -0.186) 8.522 30.772 ( -0.185 -0.983 4.076) 4.197 31.286 ( 0.415 0.111 -7.472) 7.484 31.390 ( 2.206 1.666 -9.797) 10.179 31.592 ( -6.534 -4.023 -10.173) 12.742 32.828 ( -6.198 -3.515 36.979) 37.659 34.597 ( -8.068 -4.661 -11.909) 15.121 ======================= Grid point 95 (20/45) ======================= q-point: ( 0.44 0.00 0.20) 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 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.740 ( -1.567 -1.488 39.663) 39.722 2.427 ( 1.136 -0.558 22.735) 22.770 2.515 ( -2.421 -2.911 23.804) 24.103 2.868 ( 9.592 7.580 0.130) 12.226 3.063 ( -5.982 1.608 -11.078) 12.692 3.173 ( 0.676 0.514 -1.268) 1.526 3.252 ( 5.169 3.800 0.984) 6.490 3.370 ( -0.511 1.347 1.873) 2.363 3.393 ( -6.418 -5.186 2.674) 8.674 3.512 ( -1.319 -7.474 1.690) 7.776 3.601 ( -3.978 -1.443 -5.295) 6.778 3.678 ( -1.409 -0.100 7.087) 7.226 3.784 ( 1.140 0.903 0.808) 1.663 4.037 ( 4.334 -3.290 12.489) 13.623 4.070 ( 3.065 1.755 -2.230) 4.177 4.182 ( -6.575 2.521 6.736) 9.745 4.255 ( -6.369 -1.419 7.731) 10.117 4.500 ( 4.887 0.002 10.051) 11.176 4.878 ( 11.097 -1.239 19.576) 22.537 4.993 ( -5.481 7.600 23.102) 24.930 5.430 ( 4.738 -3.226 -6.288) 8.509 5.802 ( 12.179 8.171 -3.994) 15.201 6.000 ( -0.985 2.622 -16.469) 16.705 6.345 ( -3.682 -2.022 -0.471) 4.227 6.495 ( -4.236 -4.714 -29.544) 30.216 6.881 ( -0.031 2.313 -21.241) 21.367 7.079 ( -0.810 -2.129 -17.924) 18.068 7.315 ( 4.770 1.003 1.592) 5.127 7.377 ( -4.544 3.836 -5.700) 8.237 7.526 ( 5.052 -4.645 7.656) 10.282 7.948 ( -13.430 -3.297 8.522) 16.244 8.458 ( 9.825 1.467 -10.292) 14.304 8.769 ( -0.359 -2.483 -0.818) 2.639 8.915 ( -5.196 2.621 -6.931) 9.050 9.192 ( 7.845 0.292 -1.385) 7.971 9.438 ( -12.028 -3.262 -0.636) 12.479 9.887 ( 2.167 -1.358 0.907) 2.713 9.932 ( -3.521 1.089 19.755) 20.096 10.759 ( 0.593 3.489 2.076) 4.103 10.774 ( 4.361 -1.177 4.738) 6.546 11.419 ( -6.051 11.801 1.898) 13.397 11.446 ( 5.100 -13.235 -2.956) 14.488 11.865 ( -3.286 -1.533 20.197) 20.520 12.023 ( -0.993 1.032 -12.236) 12.320 12.261 ( 1.359 0.247 -29.181) 29.214 12.293 ( -3.176 -2.403 2.520) 4.712 12.972 ( -1.951 -1.207 11.280) 11.511 13.123 ( 0.492 -0.533 -1.426) 1.600 13.369 ( 1.208 0.910 18.705) 18.766 13.384 ( 0.041 -0.116 15.789) 15.789 13.782 ( 0.550 0.706 -6.891) 6.948 14.344 ( -1.624 2.597 9.220) 9.716 14.525 ( 10.398 1.058 0.423) 10.461 14.679 ( -0.297 1.061 -0.973) 1.470 14.808 ( 0.402 0.897 -16.001) 16.031 15.336 ( 6.644 1.167 -13.119) 14.752 15.451 ( -4.591 -0.499 -12.847) 13.652 15.738 ( 5.708 3.734 -0.973) 6.890 15.861 ( -4.720 -2.895 -2.529) 6.088 16.224 ( -3.798 -2.603 -16.509) 17.139 17.006 ( -0.166 -0.754 12.695) 12.718 17.453 ( -1.430 14.310 20.319) 24.893 17.741 ( 20.917 -9.917 -2.560) 23.290 18.399 ( -22.171 -3.031 5.402) 23.020 18.656 ( 0.354 -0.175 -7.998) 8.008 18.735 ( -2.877 -0.924 0.960) 3.171 19.485 ( 4.249 0.386 -0.256) 4.274 19.537 ( 3.537 2.118 -0.093) 4.123 20.894 ( -5.634 -3.320 2.153) 6.885 20.997 ( -2.751 -2.468 -1.061) 3.845 21.754 ( 2.438 0.994 2.492) 3.625 22.329 ( -1.423 0.403 -10.611) 10.714 27.606 ( -0.474 0.410 6.843) 6.872 27.700 ( -0.082 -0.144 1.046) 1.059 27.740 ( -0.336 0.055 -0.072) 0.348 28.098 ( 3.320 0.618 9.439) 10.024 28.570 ( -0.009 0.181 -15.946) 15.947 29.502 ( 0.927 -0.103 -18.373) 18.397 29.970 ( 0.641 1.823 11.289) 11.453 30.015 ( 0.259 1.172 16.840) 16.882 30.120 ( -0.715 -1.830 -2.220) 2.965 30.342 ( 3.424 -2.752 0.257) 4.401 30.406 ( -2.159 3.354 2.166) 4.539 30.734 ( 2.863 2.167 -0.447) 3.618 30.786 ( 1.221 0.047 2.937) 3.181 31.291 ( 0.166 -0.017 -7.510) 7.511 31.433 ( 1.149 1.638 -9.777) 9.979 31.480 ( -2.916 -2.558 -9.424) 10.192 32.743 ( -1.797 -1.003 31.493) 31.561 34.468 ( -3.051 -1.763 -12.854) 13.328 ======================= Grid point 101 (21/45) ======================= q-point: ( 0.11 0.11 0.20) 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 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.728 ( 18.213 30.945 19.062) 40.653 1.845 ( 12.621 22.399 37.071) 45.114 2.569 ( 16.028 23.293 25.812) 38.285 2.667 ( -3.226 -14.599 24.056) 28.324 2.772 ( -12.417 -5.819 23.882) 27.539 3.063 ( 6.029 7.970 19.125) 21.579 3.108 ( -0.300 1.430 -3.353) 3.658 3.352 ( 0.113 -0.228 0.929) 0.964 3.514 ( -0.694 0.356 -1.171) 1.407 3.547 ( 2.773 1.856 -1.907) 3.843 3.660 ( 1.755 1.443 -0.242) 2.285 3.841 ( -7.744 -3.133 2.196) 8.637 3.888 ( 0.867 -13.528 6.882) 15.203 3.972 ( -0.844 2.703 6.444) 7.039 4.056 ( -1.828 -1.509 5.635) 6.113 4.146 ( 1.600 2.164 5.588) 6.202 4.221 ( 3.545 1.659 0.949) 4.028 4.364 ( -5.000 -0.343 5.621) 7.530 4.838 ( -1.960 -0.617 -24.767) 24.852 4.923 ( 1.683 -1.178 -20.357) 20.461 5.625 ( -4.931 -5.682 0.272) 7.528 5.726 ( -1.582 -14.442 -1.010) 14.563 6.029 ( 5.566 9.848 3.654) 11.887 6.336 ( -13.432 -5.787 -2.322) 14.809 6.635 ( 4.496 0.516 7.261) 8.555 6.954 ( -3.262 -11.155 -7.571) 13.871 7.111 ( -5.021 -11.529 -12.634) 17.825 7.369 ( -6.867 -2.326 -7.684) 10.565 7.462 ( 4.547 -1.205 -12.713) 13.555 7.563 ( 2.994 5.962 -1.393) 6.815 7.851 ( -1.081 11.315 9.713) 14.951 8.129 ( 10.444 7.276 -16.540) 20.871 8.440 ( 8.569 16.751 -8.409) 20.609 8.850 ( 2.427 4.691 -28.900) 29.379 9.474 ( 4.749 5.801 37.083) 37.833 9.623 ( 4.554 9.548 15.630) 18.873 9.835 ( -11.829 -19.986 3.998) 23.566 10.432 ( -6.154 -11.192 -4.790) 13.641 10.835 ( -10.174 -16.079 6.860) 20.226 11.157 ( -8.825 -16.290 -3.213) 18.803 11.265 ( -2.525 -10.603 0.236) 10.902 11.702 ( -7.011 7.134 -8.079) 12.857 11.924 ( 13.132 3.170 -14.927) 20.133 12.063 ( -0.810 0.118 8.484) 8.523 12.139 ( -2.641 0.029 -22.775) 22.927 12.675 ( 2.672 2.888 -8.566) 9.426 13.078 ( -2.172 4.287 7.945) 9.286 13.119 ( 4.750 1.973 10.667) 11.843 13.196 ( -0.318 -0.926 4.168) 4.282 13.315 ( 1.671 3.014 5.875) 6.811 13.706 ( 2.055 1.285 6.543) 6.978 13.831 ( 1.809 5.398 2.816) 6.351 14.046 ( 12.293 21.914 20.095) 32.173 14.443 ( -2.545 -4.563 13.478) 14.455 14.857 ( -1.950 -4.014 -12.761) 13.519 15.019 ( 2.966 6.059 -20.145) 21.244 15.535 ( -0.927 -1.910 5.201) 5.617 15.577 ( 0.006 -0.076 0.029) 0.082 16.032 ( -1.464 -2.510 -2.540) 3.859 16.495 ( -1.475 -0.371 -4.790) 5.026 17.005 ( 5.943 2.974 16.631) 17.910 17.351 ( -9.377 -14.568 -2.460) 17.499 17.455 ( 0.565 5.043 2.206) 5.533 18.527 ( 2.839 3.546 -12.661) 13.451 18.609 ( 4.606 8.403 -10.564) 14.263 18.927 ( 6.074 10.724 -12.187) 17.333 19.286 ( -3.212 -5.240 20.876) 21.762 20.046 ( -13.683 -24.796 0.532) 28.326 21.239 ( 2.170 -6.397 4.156) 7.931 21.388 ( -6.301 4.841 -0.035) 7.946 21.472 ( 2.132 1.691 1.578) 3.146 22.321 ( 3.371 2.818 -27.053) 27.408 27.621 ( 1.152 -0.022 7.047) 7.141 27.715 ( -0.125 0.222 2.039) 2.054 27.770 ( 2.606 1.795 4.184) 5.246 27.787 ( 0.050 4.418 3.810) 5.834 28.567 ( -1.844 -2.689 -17.381) 17.685 29.326 ( 6.983 13.403 -39.947) 42.710 29.879 ( 3.321 2.560 2.854) 5.072 29.934 ( 4.022 1.078 6.375) 7.615 30.042 ( -2.028 5.481 12.121) 13.457 30.152 ( 3.401 6.947 5.161) 9.299 30.295 ( 4.738 4.083 3.524) 7.179 30.372 ( 3.068 6.621 2.219) 7.627 30.842 ( -2.288 -3.759 6.858) 8.149 31.273 ( 0.344 0.677 -8.052) 8.087 31.314 ( 1.489 2.454 -9.167) 9.606 31.815 ( -4.939 -8.525 -12.647) 16.032 33.159 ( -11.651 -20.219 52.504) 57.456 34.862 ( -5.516 -9.552 -9.187) 14.355 ======================= Grid point 102 (22/45) ======================= q-point: ( 0.22 0.11 0.20) 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 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.112 ( -5.955 3.999 17.703) 19.101 2.276 ( 7.573 7.193 29.165) 30.978 2.379 ( 0.364 9.553 27.007) 28.649 2.564 ( 5.928 -5.137 26.091) 27.244 3.029 ( 8.301 9.920 6.976) 14.696 3.112 ( 0.716 0.050 -3.079) 3.162 3.296 ( -2.436 -3.689 -0.352) 4.435 3.363 ( 6.439 8.629 6.419) 12.535 3.496 ( -1.094 -1.747 0.177) 2.069 3.664 ( 3.465 2.670 -1.394) 4.591 3.683 ( -5.941 -2.432 0.720) 6.460 3.776 ( 11.051 8.455 2.131) 14.077 3.824 ( 3.562 -9.451 8.486) 13.192 3.921 ( -5.887 2.774 0.188) 6.510 3.954 ( -10.562 -0.697 5.918) 12.126 4.211 ( 4.895 0.080 8.472) 9.785 4.299 ( -1.686 9.770 11.223) 14.975 4.353 ( 3.461 5.758 -2.376) 7.126 4.733 ( -1.934 -7.830 -4.858) 9.415 4.946 ( 2.999 -8.076 -9.711) 12.982 5.486 ( -0.560 -5.493 1.325) 5.678 5.581 ( -6.289 0.916 -2.409) 6.796 6.082 ( -9.193 11.522 -5.867) 15.865 6.265 ( 8.856 -2.765 7.217) 11.754 6.758 ( -1.049 2.701 -12.557) 12.887 6.837 ( -6.692 -1.570 -11.242) 13.177 6.907 ( 7.059 -18.187 -1.846) 19.596 7.208 ( -2.766 -11.698 -19.252) 22.697 7.495 ( 0.488 -1.556 -7.084) 7.269 7.630 ( -4.296 9.846 -1.195) 10.809 7.962 ( 6.915 2.034 12.172) 14.147 8.300 ( 0.683 6.089 -10.817) 12.432 8.742 ( 6.673 13.445 -12.359) 19.443 8.889 ( 2.829 -5.481 -13.872) 15.182 9.386 ( -14.438 -9.570 4.905) 18.002 9.629 ( 4.840 4.179 25.862) 26.640 9.836 ( 3.494 6.432 -1.723) 7.520 10.177 ( -9.471 -8.302 3.690) 13.124 10.602 ( -3.938 -5.007 12.921) 14.406 10.905 ( -7.211 -5.353 -4.488) 10.040 11.175 ( 5.659 -15.998 0.812) 16.989 11.640 ( -6.047 2.961 -6.309) 9.227 12.000 ( -2.640 -4.570 17.401) 18.184 12.100 ( 1.444 -1.619 -24.850) 24.945 12.117 ( 1.567 5.835 -18.449) 19.413 12.658 ( -9.040 5.863 -4.394) 11.636 13.065 ( -1.997 0.470 7.149) 7.438 13.140 ( -3.241 0.200 11.434) 11.886 13.227 ( 5.397 -1.034 12.432) 13.593 13.370 ( 1.921 0.903 8.758) 9.012 13.781 ( 0.576 5.820 0.074) 5.849 13.964 ( 14.867 -1.820 5.524) 15.964 14.424 ( 3.168 5.764 10.218) 12.152 14.454 ( 7.857 11.484 9.528) 16.864 14.813 ( -0.734 1.561 -18.861) 18.940 15.144 ( 4.251 4.228 -21.852) 22.660 15.513 ( -0.024 -1.020 2.532) 2.729 15.595 ( 1.948 1.756 0.464) 2.663 15.977 ( -2.301 -2.495 -3.678) 5.005 16.429 ( -5.029 -2.904 -10.769) 12.235 17.038 ( -2.516 -7.314 4.886) 9.149 17.195 ( 6.172 -4.068 4.944) 8.893 17.536 ( -0.877 12.817 14.390) 19.290 18.616 ( 1.610 6.482 -9.906) 11.948 18.736 ( 2.510 2.299 -6.069) 6.958 19.025 ( -0.205 -5.835 -14.406) 15.544 19.248 ( 1.103 2.601 11.969) 12.298 19.608 ( -11.001 -14.285 7.748) 19.624 21.169 ( -3.828 -5.299 2.277) 6.922 21.241 ( -12.387 0.784 0.004) 12.412 21.575 ( 5.677 3.029 2.477) 6.895 22.321 ( 1.707 -8.355 -16.941) 18.966 27.642 ( 0.392 1.052 5.563) 5.675 27.707 ( -0.444 -0.308 1.047) 1.178 27.778 ( -0.675 1.119 -0.108) 1.312 27.902 ( 4.726 5.297 10.557) 12.722 28.515 ( 0.610 -5.362 -15.229) 16.156 29.491 ( 1.142 8.813 -28.405) 29.763 29.938 ( 0.951 3.634 8.013) 8.850 30.025 ( 1.822 0.176 12.830) 12.960 30.086 ( 4.439 1.081 -0.304) 4.579 30.204 ( 0.287 2.017 5.455) 5.823 30.451 ( 1.990 9.456 3.693) 10.345 30.515 ( 8.756 4.068 -1.171) 9.726 30.767 ( -2.098 -3.261 4.754) 6.135 31.285 ( 0.220 0.673 -7.948) 7.979 31.368 ( 2.157 1.962 -9.210) 9.661 31.641 ( -5.890 -7.518 -10.384) 14.108 32.882 ( -6.423 -7.942 40.595) 41.860 34.664 ( -6.960 -8.176 -11.333) 15.612 ======================= Grid point 103 (23/45) ======================= q-point: ( 0.33 0.11 0.20) 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 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.864 ( -11.229 2.680 33.036) 34.995 2.390 ( 2.260 -1.984 25.807) 25.981 2.468 ( 4.925 1.226 30.347) 30.768 2.881 ( 8.386 16.497 4.276) 18.993 3.137 ( 0.500 1.933 -0.319) 2.022 3.199 ( 2.721 2.200 -1.203) 3.700 3.211 ( -1.331 1.153 0.669) 1.884 3.394 ( -4.147 -0.199 3.604) 5.498 3.435 ( -1.516 -1.238 -1.843) 2.689 3.537 ( -7.740 -3.644 -0.135) 8.556 3.669 ( -6.146 -3.721 -0.259) 7.189 3.713 ( -6.064 -4.986 6.410) 10.135 3.744 ( 0.576 -2.489 0.852) 2.693 3.897 ( 4.067 -1.467 0.484) 4.350 4.040 ( 5.179 -0.514 5.049) 7.251 4.307 ( 2.224 -1.599 20.736) 20.916 4.367 ( -7.076 5.830 -5.061) 10.473 4.408 ( -2.504 4.577 -1.807) 5.522 4.778 ( 6.469 3.340 19.361) 20.685 5.007 ( 16.653 6.247 -0.672) 17.799 5.423 ( -5.867 5.357 2.858) 8.444 5.711 ( 11.153 9.092 -4.895) 15.199 6.084 ( -5.364 8.449 -5.691) 11.513 6.336 ( 1.109 -3.722 1.338) 4.108 6.518 ( -8.279 -10.776 -22.970) 26.688 6.746 ( 3.203 -15.464 -11.403) 19.479 7.000 ( 2.267 -3.672 -20.436) 20.887 7.147 ( 12.538 -6.989 -6.207) 15.639 7.449 ( -2.854 -3.193 1.402) 4.506 7.620 ( -8.326 11.081 -1.355) 13.926 8.050 ( 0.391 -8.193 19.689) 21.329 8.288 ( 1.970 -1.657 -12.125) 12.395 8.710 ( -3.205 -7.571 -18.028) 19.814 9.036 ( 5.823 7.531 -0.950) 9.567 9.205 ( -7.000 7.277 0.480) 10.108 9.611 ( -8.197 -1.251 -0.270) 8.296 9.883 ( -0.632 2.008 -1.678) 2.692 10.058 ( -5.399 5.888 18.992) 20.603 10.618 ( 8.867 -2.347 12.116) 15.197 10.807 ( -3.219 0.293 -2.791) 4.270 11.132 ( 8.033 -16.460 1.495) 18.377 11.567 ( -1.862 -3.360 -5.038) 6.336 11.891 ( -4.021 -4.569 20.553) 21.435 12.097 ( -2.554 4.233 -16.051) 16.795 12.177 ( 0.307 2.206 -24.180) 24.282 12.556 ( -11.186 11.162 -2.566) 16.009 13.006 ( -3.272 -1.240 10.517) 11.084 13.121 ( -0.241 1.017 5.938) 6.029 13.297 ( 4.703 -2.022 16.864) 17.624 13.388 ( 0.152 -0.403 11.004) 11.013 13.821 ( -1.682 5.080 -3.071) 6.170 14.248 ( 17.818 -3.284 6.901) 19.388 14.412 ( -2.357 1.660 4.245) 5.132 14.670 ( 3.909 3.091 1.529) 5.212 14.859 ( -0.464 7.245 -18.201) 19.596 15.238 ( 5.031 1.064 -16.986) 17.747 15.493 ( -1.553 -1.847 -6.997) 7.401 15.686 ( 4.968 3.883 0.044) 6.306 15.905 ( -3.455 -2.556 -3.184) 5.348 16.291 ( -6.544 -2.507 -16.862) 18.260 16.953 ( 0.945 -5.437 9.832) 11.274 17.313 ( 12.583 -12.015 4.297) 17.921 17.665 ( -0.277 19.494 18.957) 27.193 18.679 ( -9.341 1.651 -5.398) 10.915 18.699 ( -2.432 0.947 -5.122) 5.749 18.814 ( -8.979 -5.304 -2.788) 10.795 19.366 ( 7.834 2.940 3.134) 8.935 19.492 ( 2.694 -1.466 3.486) 4.643 21.020 ( -9.435 -3.460 1.003) 10.099 21.057 ( -7.464 1.361 -0.365) 7.596 21.688 ( 5.276 0.235 2.178) 5.712 22.258 ( 2.744 -11.303 -11.111) 16.086 27.648 ( -1.416 2.084 4.850) 5.465 27.699 ( -0.113 -0.298 0.930) 0.984 27.773 ( -2.197 2.667 0.463) 3.486 28.030 ( 5.717 2.457 9.725) 11.545 28.484 ( 3.163 -8.009 -12.742) 15.379 29.567 ( -1.734 8.597 -22.016) 23.699 29.976 ( 0.393 0.896 13.152) 13.188 30.036 ( -0.536 1.005 15.933) 15.974 30.125 ( 0.131 0.676 -5.798) 5.838 30.251 ( 2.840 1.090 2.187) 3.747 30.517 ( -2.369 5.613 4.423) 7.529 30.696 ( 4.726 4.536 -1.934) 6.829 30.734 ( 3.076 -2.566 2.738) 4.852 31.291 ( -0.015 0.141 -8.438) 8.439 31.418 ( 1.895 0.989 -9.027) 9.276 31.490 ( -3.695 -6.206 -8.806) 11.390 32.756 ( -2.495 -3.770 33.053) 33.361 34.500 ( -4.370 -4.863 -12.673) 14.260 ======================= Grid point 104 (24/45) ======================= q-point: ( 0.44 0.11 0.20) 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 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.824 ( -4.124 8.903 40.886) 42.047 2.394 ( 2.902 -3.889 31.714) 32.083 2.541 ( -0.507 6.905 17.298) 18.633 3.003 ( -1.814 3.827 -6.843) 8.047 3.052 ( -10.570 -2.345 -0.969) 10.870 3.204 ( -1.976 1.413 -2.399) 3.414 3.271 ( -2.564 -5.644 0.205) 6.202 3.323 ( 5.101 5.115 -0.560) 7.246 3.381 ( -1.260 0.869 5.474) 5.684 3.545 ( 4.883 6.611 2.943) 8.730 3.581 ( -2.029 -0.657 -5.787) 6.168 3.647 ( 1.138 -0.990 7.462) 7.613 3.755 ( 2.294 -3.129 1.176) 4.054 3.964 ( 5.456 -2.513 6.103) 8.563 4.105 ( 6.172 -2.375 4.531) 8.016 4.141 ( -6.671 -5.661 21.800) 23.490 4.340 ( -11.834 11.992 -7.019) 18.252 4.430 ( 6.630 -4.524 10.060) 12.870 4.885 ( 2.391 0.011 15.143) 15.331 5.218 ( -15.536 14.102 16.776) 26.864 5.504 ( 6.463 9.733 -10.803) 15.912 5.915 ( -1.974 3.821 1.908) 4.705 5.962 ( -4.418 -8.679 -16.986) 19.580 6.264 ( 2.405 -5.459 -2.856) 6.614 6.458 ( 3.616 0.418 -23.546) 23.826 6.678 ( 8.070 -14.924 -18.864) 25.371 6.982 ( 4.473 -6.464 -23.348) 24.635 7.280 ( 0.927 -7.514 10.491) 12.938 7.417 ( 5.703 -1.383 -1.491) 6.055 7.609 ( -2.966 9.728 5.284) 11.460 7.856 ( -5.317 -3.869 6.271) 9.087 8.433 ( 15.244 -6.504 0.377) 16.578 8.606 ( -3.314 -5.465 -15.237) 16.524 9.087 ( -7.072 8.236 -7.471) 13.178 9.263 ( 2.555 6.429 -4.209) 8.098 9.453 ( -9.156 5.156 -2.000) 10.697 9.899 ( 0.581 1.899 2.831) 3.458 10.024 ( -7.317 8.172 20.099) 22.898 10.741 ( -1.518 -5.525 6.545) 8.699 10.760 ( 5.695 0.104 0.754) 5.746 11.119 ( 8.232 -15.332 2.274) 17.550 11.541 ( 4.278 -4.839 -4.543) 7.897 11.819 ( -0.004 -1.635 21.633) 21.695 12.089 ( -4.937 7.121 -11.963) 14.772 12.189 ( -0.274 1.145 -25.140) 25.168 12.522 ( -7.678 14.139 -4.157) 16.618 12.970 ( -0.399 0.961 11.816) 11.861 13.135 ( 0.514 1.323 2.776) 3.118 13.328 ( 1.547 -3.818 17.649) 18.123 13.387 ( 0.523 0.007 14.288) 14.297 13.827 ( -2.760 3.836 -3.885) 6.117 14.298 ( -1.248 -6.044 8.452) 10.465 14.524 ( 7.976 -1.539 -0.696) 8.152 14.676 ( -1.266 -1.728 -0.475) 2.194 14.883 ( -4.872 6.497 -17.550) 19.338 15.347 ( 6.300 0.167 -6.801) 9.272 15.418 ( -3.799 -3.033 -19.178) 19.784 15.800 ( -2.063 -1.217 -0.675) 2.489 15.814 ( 1.359 1.953 -2.635) 3.550 16.220 ( -0.469 1.849 -19.483) 19.576 16.948 ( 3.291 -4.082 13.057) 14.071 17.279 ( 1.322 -16.573 12.010) 20.510 17.993 ( 18.466 15.099 9.548) 25.693 18.333 ( -24.102 1.825 3.473) 24.420 18.709 ( 0.216 -0.046 -1.658) 1.672 18.749 ( -4.957 7.025 -5.095) 9.994 19.458 ( 3.382 -3.003 0.420) 4.542 19.559 ( 1.720 -0.404 0.372) 1.805 20.904 ( -2.006 3.767 1.707) 4.597 21.007 ( -0.810 3.128 -1.315) 3.488 21.742 ( 1.845 -1.793 1.492) 2.974 22.207 ( 5.034 -11.999 -8.969) 15.803 27.639 ( -2.188 2.372 5.179) 6.102 27.697 ( 0.208 -0.143 0.898) 0.933 27.760 ( -2.030 2.357 0.549) 3.158 28.118 ( 1.568 1.409 9.516) 9.747 28.464 ( 5.012 -9.874 -12.592) 16.768 29.603 ( -4.024 8.770 -20.853) 22.977 29.966 ( -0.947 -1.662 11.260) 11.422 30.019 ( -0.873 -1.068 15.391) 15.453 30.152 ( -0.388 4.830 -0.781) 4.908 30.292 ( 1.781 -0.844 1.647) 2.569 30.505 ( -4.490 4.913 2.422) 7.083 30.721 ( 1.617 -3.644 0.371) 4.004 30.797 ( -0.478 1.912 0.331) 1.999 31.291 ( 0.490 -0.419 -8.952) 8.975 31.412 ( 0.251 -3.751 -8.690) 9.468 31.450 ( 1.667 0.048 -8.179) 8.347 32.717 ( 0.867 -1.578 30.787) 30.839 34.439 ( 0.714 -1.233 -13.081) 13.159 ======================= Grid point 106 (25/45) ======================= q-point: (-0.44 0.11 0.20) 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 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.875 ( 2.641 10.820 34.934) 36.667 2.448 ( -1.220 0.619 28.406) 28.439 2.507 ( 0.635 -5.729 28.879) 29.449 2.773 ( -20.253 -1.677 2.839) 20.520 3.066 ( 3.531 1.567 -4.609) 6.014 3.149 ( -5.359 -0.081 0.691) 5.404 3.207 ( 0.910 1.377 -2.823) 3.270 3.431 ( 2.470 4.566 0.897) 5.268 3.479 ( 4.392 2.992 1.326) 5.477 3.590 ( -0.812 -1.149 3.133) 3.434 3.613 ( 5.638 -0.762 0.362) 5.701 3.675 ( 1.643 -1.079 2.505) 3.184 3.811 ( 3.823 7.257 -0.214) 8.206 3.977 ( -2.132 -2.840 7.651) 8.435 4.107 ( 4.704 -3.493 5.453) 8.004 4.177 ( -0.345 -0.083 -0.429) 0.556 4.291 ( -1.724 7.502 4.760) 9.051 4.486 ( 0.602 1.631 10.828) 10.966 4.761 ( -7.419 -11.150 14.952) 20.073 5.011 ( -13.959 1.483 6.836) 15.614 5.517 ( -6.365 -0.902 -4.536) 7.868 5.674 ( -15.440 -0.191 2.471) 15.638 5.986 ( 3.512 4.515 -13.007) 14.209 6.360 ( 6.124 0.509 -3.165) 6.913 6.550 ( 8.277 -4.126 -21.687) 23.577 6.726 ( 7.248 -3.397 -22.720) 24.089 7.000 ( 2.108 -5.980 -12.692) 14.188 7.196 ( 6.514 -13.384 9.894) 17.873 7.426 ( -3.901 4.331 -13.788) 14.969 7.630 ( -3.461 5.232 8.730) 10.751 7.979 ( 12.953 -0.195 11.912) 17.598 8.456 ( -10.797 0.738 -17.626) 20.683 8.638 ( 16.764 -6.425 2.457) 18.120 8.988 ( -11.248 2.838 -18.425) 21.773 9.287 ( -4.482 7.646 1.519) 8.992 9.533 ( 7.921 5.926 4.235) 10.761 9.926 ( -0.576 1.229 -3.627) 3.872 9.987 ( -3.390 6.483 21.270) 22.493 10.638 ( -1.513 -7.069 10.356) 12.629 10.816 ( 0.403 2.619 -0.576) 2.712 11.109 ( 8.539 -14.638 2.456) 17.124 11.617 ( 7.215 -1.112 -5.762) 9.300 11.864 ( 4.889 0.902 17.900) 18.577 12.072 ( -4.842 6.223 -12.944) 15.156 12.190 ( -0.300 -0.527 -25.111) 25.118 12.562 ( -4.377 14.928 -3.035) 15.850 13.011 ( 2.840 2.603 10.662) 11.337 13.158 ( -0.430 2.673 3.035) 4.067 13.289 ( 0.299 -6.263 17.951) 19.014 13.386 ( -1.022 -0.251 15.146) 15.183 13.802 ( -4.105 2.908 -3.660) 6.221 14.181 ( -2.413 -12.742 6.169) 14.361 14.504 ( -4.571 -0.998 3.158) 5.645 14.651 ( -3.321 -1.741 0.685) 3.812 14.838 ( -5.395 3.345 -18.517) 19.575 15.298 ( -5.458 -2.989 -16.468) 17.604 15.451 ( 4.069 0.137 -6.290) 7.492 15.676 ( -5.849 -2.343 -0.149) 6.303 15.907 ( 3.850 1.698 -3.085) 5.217 16.310 ( 5.906 5.144 -19.424) 20.943 16.970 ( 3.390 -3.719 13.351) 14.268 17.136 ( 0.570 -11.457 12.596) 17.036 17.959 ( -23.226 3.524 8.546) 24.998 18.483 ( 20.997 9.211 -2.122) 23.027 18.724 ( -3.881 5.038 -7.175) 9.587 18.748 ( 5.409 0.358 -0.035) 5.421 19.447 ( -4.946 -3.162 1.760) 6.129 19.487 ( -1.555 -2.978 2.228) 4.031 20.994 ( 3.879 5.302 2.018) 6.873 21.119 ( 7.458 9.321 -0.533) 11.949 21.707 ( -3.086 -3.443 1.244) 4.788 22.208 ( 8.019 -9.891 -10.690) 16.625 27.625 ( -1.783 1.998 5.816) 6.403 27.702 ( 0.382 0.010 0.925) 1.001 27.755 ( -0.864 1.708 0.421) 1.960 28.085 ( -5.370 -1.249 10.587) 11.936 28.474 ( 6.180 -7.372 -14.925) 17.757 29.596 ( -6.276 7.040 -24.557) 26.306 29.926 ( -1.568 -1.296 7.974) 8.229 29.999 ( -0.889 -0.460 15.193) 15.226 30.179 ( -1.694 3.247 6.135) 7.145 30.292 ( 1.155 -4.329 1.976) 4.897 30.467 ( -6.196 5.494 -0.493) 8.296 30.673 ( -4.346 -3.499 -0.369) 5.592 30.766 ( -0.695 -1.947 3.397) 3.976 31.295 ( -0.256 0.208 -8.240) 8.247 31.399 ( -0.281 -1.314 -10.118) 10.207 31.505 ( 5.804 0.128 -8.192) 10.040 32.755 ( 4.497 0.259 33.089) 33.395 34.500 ( 6.397 1.354 -12.671) 14.259 ======================= Grid point 107 (26/45) ======================= q-point: (-0.33 0.11 0.20) 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 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.182 ( 14.508 12.260 28.309) 34.091 2.225 ( -11.714 -5.329 31.705) 34.217 2.316 ( -31.006 0.001 12.005) 33.249 2.613 ( 11.355 -6.993 24.554) 27.941 3.001 ( -9.460 -0.121 5.109) 10.752 3.130 ( -0.548 0.124 1.796) 1.882 3.276 ( 2.036 0.701 -0.394) 2.189 3.400 ( -10.736 -4.362 4.868) 12.569 3.504 ( 1.145 -0.414 0.989) 1.569 3.639 ( -1.114 0.065 -0.450) 1.203 3.663 ( 1.865 5.616 4.766) 7.598 3.726 ( -7.897 -1.108 2.190) 8.270 3.760 ( 3.129 -3.098 3.474) 5.609 3.993 ( 3.714 5.711 4.027) 7.914 4.093 ( -3.488 -9.445 4.403) 10.989 4.125 ( -1.711 6.343 2.715) 7.109 4.280 ( -3.098 1.625 -0.397) 3.521 4.426 ( -7.441 -0.356 24.282) 25.399 4.752 ( 7.990 0.681 -13.789) 15.951 4.896 ( 5.593 -7.806 -10.531) 14.252 5.440 ( 4.451 0.481 -1.714) 4.794 5.585 ( -1.387 5.599 2.637) 6.342 6.073 ( -1.602 9.345 -1.415) 9.587 6.375 ( 0.776 -9.441 -3.288) 10.027 6.631 ( 0.609 4.130 -8.150) 9.157 6.829 ( 4.979 -0.045 -16.324) 17.067 6.950 ( 5.947 -7.092 -5.161) 10.597 7.271 ( 12.477 -9.055 -3.504) 15.809 7.430 ( -1.589 5.549 -16.724) 17.692 7.626 ( -3.826 5.195 2.907) 7.077 8.036 ( -1.609 -7.774 14.949) 16.926 8.278 ( -12.455 4.346 -16.989) 21.509 8.731 ( -12.941 0.257 -5.205) 13.951 8.883 ( 4.846 -3.282 -22.334) 23.088 9.399 ( 12.797 6.335 4.281) 14.907 9.600 ( -4.385 -0.222 27.712) 28.057 9.860 ( -7.959 -1.301 -1.117) 8.142 10.146 ( 14.462 6.127 3.764) 16.151 10.619 ( 5.389 -0.012 12.723) 13.817 10.904 ( 8.132 3.597 -4.379) 9.912 11.141 ( 9.653 -9.799 1.793) 13.871 11.719 ( 4.217 0.275 -6.820) 8.023 11.950 ( 0.536 3.922 6.698) 7.780 12.049 ( -1.852 1.797 -10.536) 10.847 12.165 ( -0.618 -2.571 -23.417) 23.566 12.651 ( -1.222 10.982 -3.232) 11.512 13.089 ( 3.027 1.539 9.442) 10.034 13.155 ( -3.363 2.524 6.387) 7.646 13.225 ( -0.390 -6.277 15.238) 16.485 13.357 ( -1.713 -0.353 10.662) 10.804 13.750 ( -4.475 1.876 -0.361) 4.866 13.984 ( -4.862 -12.310 4.148) 13.870 14.409 ( -10.368 -0.480 7.144) 12.600 14.478 ( -11.223 -1.269 11.490) 16.111 14.804 ( -0.464 1.822 -18.770) 18.864 15.164 ( -7.228 -2.855 -22.056) 23.385 15.499 ( 1.892 0.435 3.177) 3.723 15.592 ( -2.227 -0.565 0.484) 2.348 15.978 ( 3.262 0.692 -3.661) 4.952 16.452 ( 4.978 1.825 -13.504) 14.507 16.988 ( 2.603 -0.512 12.720) 12.994 17.146 ( 7.276 -0.663 4.791) 8.737 17.642 ( -15.182 -1.447 9.621) 18.032 18.599 ( -5.421 2.880 -10.333) 12.019 18.729 ( -2.579 -0.454 -7.125) 7.591 18.984 ( 10.240 0.656 -8.937) 13.607 19.281 ( -5.975 -2.301 8.475) 10.621 19.599 ( 17.093 2.761 7.360) 18.814 21.111 ( 4.522 4.888 3.409) 7.481 21.340 ( 7.394 5.139 -0.648) 9.028 21.584 ( -6.549 -4.072 1.870) 7.936 22.280 ( 7.486 -3.734 -16.739) 18.713 27.620 ( -0.914 1.492 6.433) 6.667 27.709 ( 0.473 0.025 0.993) 1.100 27.762 ( -0.084 1.338 0.357) 1.387 27.942 ( -8.239 -3.070 9.993) 13.310 28.517 ( 4.779 -3.298 -16.278) 17.282 29.516 ( -8.933 2.234 -31.543) 32.860 29.899 ( -2.521 2.935 5.598) 6.805 29.972 ( -1.725 -0.893 12.238) 12.391 30.142 ( -2.993 -2.996 12.408) 13.111 30.249 ( -1.166 -4.500 2.263) 5.171 30.394 ( -9.311 6.041 -2.077) 11.291 30.524 ( -7.556 -4.187 1.326) 8.739 30.776 ( 3.078 -0.415 4.983) 5.871 31.286 ( -0.785 0.058 -7.819) 7.859 31.365 ( -2.478 -0.649 -9.529) 9.867 31.643 ( 9.251 1.204 -10.295) 13.893 32.881 ( 10.114 1.638 40.626) 41.898 34.664 ( 10.559 1.938 -11.332) 15.610 ======================= Grid point 112 (27/45) ======================= q-point: ( 0.22 0.22 0.20) 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 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.032 ( -2.140 -3.782 22.992) 23.399 2.344 ( -7.286 -4.662 42.712) 43.579 2.455 ( 4.948 10.239 28.969) 31.121 2.815 ( 14.823 15.171 3.802) 21.549 3.091 ( 2.384 -1.563 -1.364) 3.160 3.203 ( 4.735 5.701 6.182) 9.651 3.228 ( -1.301 -2.267 -1.886) 3.223 3.460 ( -1.868 1.889 -2.067) 3.366 3.471 ( -2.071 0.266 3.052) 3.698 3.602 ( -3.063 -4.141 1.971) 5.515 3.635 ( 0.024 -3.396 2.932) 4.487 3.652 ( 2.149 -6.343 2.186) 7.045 3.898 ( -12.025 -4.075 9.615) 15.926 3.924 ( 2.182 2.198 -3.226) 4.472 3.981 ( -7.449 -1.556 -1.603) 7.777 4.208 ( 5.066 -2.633 10.877) 12.284 4.520 ( 5.031 9.617 0.445) 10.863 4.529 ( -6.182 -6.231 3.003) 9.277 4.576 ( 17.071 12.008 11.590) 23.874 4.916 ( -0.891 11.382 -7.736) 13.791 5.514 ( 7.958 8.492 -0.230) 11.640 5.654 ( -0.488 6.131 -7.143) 9.426 6.170 ( 8.551 -2.616 0.751) 8.974 6.319 ( -3.547 5.304 -6.151) 8.862 6.513 ( -5.031 -20.341 -3.606) 21.262 6.695 ( -10.253 -1.775 -6.681) 12.366 6.929 ( -3.271 -11.726 -21.235) 24.477 6.977 ( -0.947 3.592 -10.129) 10.789 7.468 ( -0.847 -1.422 -5.258) 5.512 7.739 ( 5.317 1.886 4.784) 7.397 7.939 ( -4.204 -5.304 16.522) 17.854 8.370 ( -8.213 -0.233 -6.905) 10.732 8.662 ( -1.044 -10.885 -18.002) 21.062 9.013 ( 7.291 11.498 -12.155) 18.251 9.350 ( -1.043 3.791 1.313) 4.145 9.639 ( 1.579 -4.198 1.633) 4.773 9.922 ( -0.700 2.232 -1.134) 2.599 10.110 ( 5.854 2.544 19.687) 20.696 10.537 ( -2.608 -0.736 12.598) 12.886 10.847 ( -1.414 -1.963 -0.821) 2.555 10.957 ( -2.643 -6.181 2.210) 7.076 11.545 ( -7.536 -10.016 -8.919) 15.384 11.896 ( -1.911 -5.382 19.445) 20.267 12.145 ( 1.965 4.319 -24.945) 25.392 12.206 ( 2.776 3.229 -18.118) 18.612 12.739 ( 1.199 1.965 -3.638) 4.305 13.048 ( -1.811 -1.991 10.264) 10.611 13.145 ( -3.707 -0.663 15.820) 16.263 13.229 ( 2.525 1.811 10.326) 10.783 13.382 ( 0.382 0.736 10.938) 10.970 13.934 ( 13.495 -0.233 4.722) 14.299 13.946 ( -4.559 10.216 2.796) 11.531 14.473 ( -2.558 0.982 4.149) 4.972 14.634 ( 3.468 4.389 2.132) 5.986 14.897 ( 5.144 6.355 -20.121) 21.718 15.228 ( -0.706 4.665 -18.145) 18.748 15.473 ( 0.064 -3.591 -3.569) 5.064 15.656 ( 3.140 4.717 0.344) 5.677 15.923 ( -1.844 -3.004 -3.321) 4.843 16.358 ( -4.100 -4.760 -20.078) 21.038 16.919 ( -2.304 -3.079 10.505) 11.187 17.078 ( 3.193 -5.810 8.455) 10.744 17.866 ( -1.822 16.329 16.430) 23.236 18.700 ( 5.022 -3.383 -4.256) 7.401 18.760 ( -2.489 -7.399 -5.331) 9.453 18.790 ( 3.101 0.108 -7.605) 8.213 19.371 ( -0.092 8.504 4.424) 9.587 19.449 ( -1.848 -3.779 5.749) 7.123 21.062 ( -1.835 -4.972 2.013) 5.669 21.220 ( -6.236 -4.984 -1.005) 8.046 21.644 ( 0.702 4.339 0.815) 4.470 22.110 ( -2.785 -11.288 -10.658) 15.772 27.659 ( 1.509 0.757 3.692) 4.060 27.701 ( -0.337 -0.294 0.811) 0.926 27.803 ( 3.297 1.661 0.457) 3.720 28.025 ( -0.690 6.840 11.147) 13.096 28.394 ( -3.069 -6.960 -11.775) 14.018 29.656 ( 2.119 7.440 -27.042) 28.127 29.957 ( 2.641 -1.652 10.640) 11.087 30.003 ( 1.684 -0.420 10.014) 10.163 30.179 ( -1.308 6.386 5.868) 8.771 30.246 ( 1.477 2.107 3.538) 4.374 30.550 ( 2.782 1.491 1.892) 3.680 30.643 ( 5.580 5.594 -1.190) 7.990 30.720 ( -1.982 1.226 2.612) 3.500 31.294 ( -0.392 -0.231 -9.409) 9.420 31.396 ( 1.234 0.471 -8.955) 9.052 31.497 ( -4.440 -6.478 -7.611) 10.936 32.757 ( -2.810 -4.971 33.977) 34.454 34.514 ( -3.865 -6.690 -12.603) 14.783 ======================= Grid point 113 (28/45) ======================= q-point: ( 0.33 0.22 0.20) 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 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.005 ( -5.206 9.173 39.582) 40.963 2.275 ( 3.692 -6.595 41.658) 42.338 2.635 ( 2.714 14.771 15.050) 21.262 3.041 ( 2.361 1.235 0.181) 2.671 3.142 ( 5.840 -3.453 0.535) 6.806 3.174 ( -6.509 -0.878 -0.791) 6.615 3.303 ( 2.958 1.568 4.146) 5.329 3.365 ( -6.399 1.209 -2.530) 6.987 3.463 ( -7.119 -2.037 4.697) 8.769 3.518 ( -0.640 3.349 2.060) 3.984 3.570 ( 0.543 -8.181 5.079) 9.645 3.661 ( 4.605 -1.739 0.418) 4.940 3.686 ( -5.239 2.718 4.348) 7.330 3.888 ( -0.009 -3.197 1.904) 3.721 3.974 ( 4.132 -1.185 -1.529) 4.563 4.241 ( -11.008 -9.226 15.860) 21.397 4.256 ( 6.952 -5.622 16.488) 18.756 4.730 ( -7.047 23.832 -6.154) 25.602 4.912 ( -5.297 8.731 1.706) 10.353 5.200 ( 31.451 10.749 -11.942) 35.318 5.642 ( -8.578 15.013 -4.748) 17.931 5.860 ( 14.536 3.822 -10.929) 18.583 6.020 ( -17.772 -22.064 -2.835) 28.473 6.295 ( -7.252 -0.312 9.734) 12.142 6.362 ( 8.478 4.301 -5.939) 11.209 6.509 ( -4.607 -7.446 -10.891) 13.975 6.796 ( 5.614 -13.355 -24.746) 28.675 7.117 ( 9.682 -0.362 -6.489) 11.661 7.342 ( -6.121 -9.062 6.997) 12.982 7.771 ( -4.885 4.650 7.684) 10.224 7.896 ( 1.975 -4.002 11.147) 12.007 8.160 ( -0.493 -10.103 -0.295) 10.120 8.623 ( -0.384 -1.219 -20.679) 20.719 9.161 ( 1.612 3.473 -15.214) 15.688 9.388 ( -3.207 10.932 -2.040) 11.574 9.616 ( -2.800 0.953 -7.132) 7.721 9.918 ( -0.593 1.105 3.056) 3.303 10.235 ( -3.439 11.386 22.346) 25.314 10.577 ( 9.202 -2.013 13.013) 16.065 10.766 ( -4.403 -4.663 -1.074) 6.502 10.924 ( 2.889 -3.595 0.699) 4.665 11.344 ( 1.032 -16.147 -7.292) 17.747 11.827 ( -1.558 -1.826 22.295) 22.424 12.211 ( -0.059 5.656 -23.486) 24.158 12.248 ( -1.934 3.458 -19.988) 20.377 12.750 ( -4.552 7.670 -3.150) 9.459 12.999 ( -2.127 0.642 12.541) 12.737 13.110 ( 1.328 -3.091 14.378) 14.767 13.289 ( 1.572 1.939 12.105) 12.360 13.379 ( -0.252 -0.437 11.545) 11.556 13.930 ( -3.243 5.138 3.538) 7.031 14.214 ( 10.949 1.119 4.384) 11.847 14.405 ( -1.519 -1.924 -0.442) 2.491 14.652 ( 0.014 -4.473 -0.795) 4.543 15.039 ( -0.844 10.490 -19.127) 21.831 15.259 ( 2.797 1.058 -13.389) 13.718 15.417 ( -1.232 -6.053 -10.642) 12.304 15.767 ( 3.956 4.132 -0.508) 5.743 15.860 ( -2.962 -1.963 -2.065) 4.110 16.257 ( -2.944 -1.402 -24.710) 24.925 16.884 ( 0.285 -0.548 12.182) 12.198 17.089 ( 4.846 -10.197 7.378) 13.487 17.881 ( 0.102 0.219 22.343) 22.345 18.671 ( -3.477 1.938 -3.235) 5.129 18.749 ( -4.110 6.530 -3.935) 8.661 18.898 ( -0.233 8.617 -7.603) 11.494 19.382 ( -0.067 -1.598 4.602) 4.872 19.475 ( 5.230 -1.162 4.470) 6.977 20.976 ( -3.289 -1.031 0.969) 3.581 21.088 ( -5.193 0.783 -1.493) 5.460 21.695 ( 1.916 1.451 -0.335) 2.427 21.987 ( 3.181 -14.562 -6.982) 16.460 27.676 ( -0.180 0.795 2.169) 2.317 27.694 ( -0.095 -0.259 0.843) 0.887 27.868 ( -2.735 7.213 -0.180) 7.716 28.079 ( 3.424 2.372 9.119) 10.025 28.291 ( 1.300 -11.299 -5.775) 12.756 29.738 ( -1.202 7.915 -24.422) 25.701 29.966 ( -0.015 -1.146 13.537) 13.585 29.992 ( 0.528 -3.703 6.037) 7.102 30.227 ( -1.056 7.829 4.498) 9.090 30.309 ( 0.398 3.688 4.765) 6.039 30.571 ( -0.448 0.329 3.502) 3.546 30.636 ( 1.169 -5.909 1.610) 6.235 30.851 ( 2.168 10.010 -4.426) 11.158 31.247 ( -0.422 -6.516 -10.995) 12.788 31.394 ( -1.063 -1.627 -5.461) 5.797 31.425 ( 0.724 -0.502 -7.597) 7.648 32.692 ( -0.548 -2.587 30.919) 31.032 34.423 ( -1.221 -2.925 -13.245) 13.619 ======================= Grid point 114 (29/45) ======================= q-point: (-0.56 0.22 0.20) 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 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.012 ( -4.855 8.495 40.088) 41.265 2.285 ( 5.603 -6.799 40.742) 41.684 2.678 ( -14.008 3.117 17.128) 22.345 3.002 ( -3.762 1.269 -0.260) 3.979 3.049 ( -1.790 0.793 1.727) 2.611 3.197 ( 2.409 2.191 -1.475) 3.575 3.249 ( -4.818 0.794 2.008) 5.279 3.416 ( 3.700 1.607 -1.187) 4.205 3.455 ( 4.080 5.365 3.469) 7.581 3.532 ( 0.191 -2.653 -0.483) 2.704 3.586 ( 3.298 -0.075 2.708) 4.268 3.634 ( 0.162 -3.731 1.759) 4.128 3.797 ( 5.961 6.049 0.303) 8.498 3.873 ( 5.515 -8.620 7.303) 12.572 4.013 ( -1.492 -5.574 3.056) 6.529 4.090 ( 3.437 4.078 14.367) 15.325 4.346 ( 10.082 -4.444 14.265) 18.025 4.700 ( -21.288 23.602 -8.497) 32.900 4.859 ( -8.718 -1.887 5.751) 10.613 5.317 ( -21.909 -15.687 -6.829) 27.798 5.636 ( -6.977 8.534 -8.739) 14.067 5.812 ( 9.290 -3.290 -18.647) 21.091 6.061 ( -9.607 11.146 15.872) 21.643 6.142 ( 14.076 -3.978 -4.340) 15.257 6.409 ( 1.145 -4.118 -10.300) 11.151 6.606 ( 8.838 6.218 -22.021) 24.530 6.784 ( 9.070 -16.635 -7.489) 20.373 7.083 ( -4.456 -6.435 -2.061) 8.094 7.382 ( 11.918 -2.356 2.839) 12.476 7.751 ( -4.311 7.079 8.832) 12.112 7.839 ( 0.507 -0.533 7.160) 7.198 8.249 ( 16.230 -9.421 4.315) 19.256 8.597 ( -2.542 1.835 -21.445) 21.673 9.157 ( -4.464 0.875 -17.968) 18.535 9.429 ( -4.729 6.407 -2.884) 8.470 9.564 ( -3.273 5.024 -4.462) 7.474 9.929 ( 0.500 0.450 2.399) 2.491 10.206 ( -10.763 9.344 22.405) 26.554 10.593 ( -1.848 -8.471 12.446) 15.168 10.772 ( 6.972 0.708 0.032) 7.008 10.919 ( 1.114 -3.940 0.719) 4.157 11.351 ( 14.308 -9.441 -7.592) 18.748 11.821 ( 1.688 0.827 22.015) 22.095 12.217 ( -4.805 2.703 -21.327) 22.028 12.239 ( -2.315 3.700 -21.586) 22.023 12.750 ( -4.215 7.510 -3.750) 9.393 13.005 ( 0.802 2.251 12.410) 12.638 13.121 ( 3.645 -3.637 14.546) 15.431 13.279 ( -3.090 0.099 10.965) 11.392 13.389 ( 0.811 -0.248 13.472) 13.499 13.929 ( -3.446 6.107 3.812) 7.981 14.158 ( -7.961 -6.170 2.833) 10.463 14.474 ( 4.727 -3.821 0.510) 6.100 14.633 ( 3.016 -1.275 -1.244) 3.503 15.019 ( -9.557 6.168 -19.426) 22.512 15.324 ( -2.576 -5.724 -12.889) 14.336 15.368 ( 6.780 1.819 -10.645) 12.751 15.764 ( -5.810 -1.091 -0.796) 5.965 15.861 ( 3.240 1.424 -1.928) 4.031 16.264 ( 3.407 1.534 -25.744) 26.014 16.901 ( 1.216 -0.402 12.560) 12.625 17.033 ( 1.382 -6.788 10.689) 12.737 17.975 ( 11.083 -7.733 20.049) 24.179 18.622 ( -14.167 17.012 -4.745) 22.641 18.698 ( -0.475 0.184 -1.339) 1.433 18.896 ( -7.710 5.182 -7.574) 11.986 19.396 ( 3.427 -1.901 4.378) 5.876 19.500 ( -0.257 -5.515 3.221) 6.392 20.978 ( 2.446 2.315 1.268) 3.599 21.096 ( 3.236 4.337 -1.355) 5.578 21.713 ( -1.159 -1.035 -0.860) 1.776 21.959 ( 8.876 -9.390 -6.714) 14.561 27.672 ( -1.125 0.867 2.400) 2.789 27.695 ( 0.371 -0.108 0.831) 0.917 27.845 ( -6.144 5.762 0.655) 8.449 28.135 ( -2.188 -1.680 11.775) 12.094 28.264 ( 9.524 -7.064 -9.577) 15.242 29.753 ( -4.977 4.558 -27.032) 27.861 29.937 ( -0.608 -0.221 10.675) 10.694 29.993 ( 1.510 -1.213 11.199) 11.365 30.266 ( -2.954 5.718 5.833) 8.686 30.290 ( -4.097 -0.870 4.614) 6.231 30.563 ( -1.044 1.214 2.359) 2.851 30.634 ( 3.970 -3.853 0.947) 5.613 30.853 ( -9.159 2.919 -3.185) 10.127 31.249 ( 6.107 -3.042 -11.267) 13.172 31.382 ( 0.191 0.624 -6.261) 6.295 31.437 ( 1.576 -1.260 -6.773) 7.067 32.691 ( 2.476 -0.799 30.929) 31.038 34.423 ( 3.145 -0.406 -13.244) 13.618 ======================= Grid point 122 (30/45) ======================= q-point: ( 0.33 0.33 0.20) 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 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 73 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.151 ( -2.844 -5.688 45.507) 45.949 2.151 ( 2.844 5.688 45.507) 45.949 2.990 ( -7.013 -14.027 5.092) 16.488 2.990 ( 7.013 14.027 5.092) 16.488 3.043 ( -0.000 -0.000 0.250) 0.250 3.097 ( 0.000 -0.000 0.880) 0.880 3.370 ( -1.195 -2.391 0.054) 2.673 3.370 ( 1.195 2.391 0.054) 2.673 3.379 ( -0.000 -0.000 14.694) 14.694 3.524 ( -1.282 -2.564 1.659) 3.312 3.524 ( 1.282 2.564 1.659) 3.312 3.623 ( -0.000 -0.000 -0.258) 0.258 3.781 ( -1.471 -2.942 -3.140) 4.547 3.781 ( 1.471 2.942 -3.140) 4.547 4.063 ( -2.921 -5.843 8.595) 10.795 4.063 ( 2.921 5.843 8.595) 10.795 4.196 ( -0.000 -0.000 23.977) 23.977 4.932 ( -0.000 -0.000 1.867) 1.867 5.332 ( -0.000 -0.000 -16.314) 16.314 5.372 ( -10.843 -21.687 -14.633) 28.320 5.372 ( 10.844 21.687 -14.633) 28.320 5.901 ( -4.361 -8.721 -10.748) 14.512 5.901 ( 4.361 8.721 -10.748) 14.512 6.287 ( -0.000 -0.000 30.322) 30.322 6.437 ( -0.000 -0.000 -20.781) 20.781 6.541 ( -3.745 -7.490 -4.272) 9.401 6.541 ( 3.745 7.490 -4.272) 9.401 7.158 ( -3.262 -6.523 -2.692) 7.774 7.158 ( 3.262 6.523 -2.692) 7.774 7.820 ( 0.000 0.000 13.017) 13.017 7.955 ( -4.578 -9.155 4.777) 11.296 7.955 ( 4.578 9.155 4.777) 11.296 8.620 ( -0.000 -0.000 -20.847) 20.847 9.187 ( -0.000 -0.000 -20.888) 20.888 9.572 ( -2.681 -5.361 -5.877) 8.394 9.572 ( 2.681 5.361 -5.877) 8.394 9.926 ( -0.000 -0.000 4.333) 4.333 10.466 ( -5.021 -10.042 21.363) 24.133 10.466 ( 5.021 10.042 21.363) 24.133 10.689 ( -0.000 0.000 -5.222) 5.222 11.036 ( -6.039 -12.079 -4.534) 14.245 11.036 ( 6.039 12.079 -4.534) 14.245 11.813 ( -0.000 -0.000 22.612) 22.612 12.277 ( -0.367 -0.734 -22.491) 22.506 12.277 ( 0.367 0.734 -22.491) 22.506 12.827 ( -0.000 -0.000 -4.145) 4.145 13.035 ( -1.420 -2.840 15.052) 15.383 13.035 ( 1.420 2.840 15.052) 15.383 13.348 ( -1.427 -2.854 11.991) 12.409 13.348 ( 1.427 2.854 11.991) 12.409 13.979 ( -0.000 -0.000 7.959) 7.959 14.317 ( -3.833 -7.666 -0.083) 8.571 14.317 ( 3.833 7.666 -0.083) 8.571 14.581 ( -0.000 -0.000 -2.400) 2.400 15.230 ( -3.779 -7.559 -21.685) 23.273 15.230 ( 3.779 7.559 -21.685) 23.273 15.314 ( -0.000 -0.000 0.448) 0.448 15.826 ( -0.873 -1.747 -0.946) 2.170 15.826 ( 0.873 1.747 -0.946) 2.170 16.239 ( -0.000 -0.000 -29.130) 29.130 16.939 ( -2.263 -4.527 9.945) 11.159 16.939 ( 2.263 4.527 9.945) 11.159 17.831 ( 0.000 -0.000 25.667) 25.667 18.671 ( -0.000 -0.000 -1.628) 1.628 18.953 ( -2.970 -5.940 -10.151) 12.131 18.953 ( 2.970 5.940 -10.151) 12.131 19.397 ( -2.331 -4.662 8.381) 9.869 19.397 ( 2.331 4.662 8.381) 9.869 20.968 ( -0.000 -0.000 0.770) 0.770 21.091 ( -0.000 -0.000 -1.825) 1.825 21.771 ( -3.021 -6.043 -3.433) 7.579 21.771 ( 3.021 6.043 -3.433) 7.579 27.687 ( -0.211 -0.422 1.162) 1.254 27.687 ( 0.211 0.422 1.162) 1.254 28.042 ( -4.708 -9.416 -4.098) 11.297 28.042 ( 4.708 9.416 -4.098) 11.297 28.137 ( 0.000 -0.000 13.308) 13.308 29.831 ( -0.000 -0.000 -31.986) 31.986 29.947 ( -0.323 -0.645 12.073) 12.094 29.947 ( 0.323 0.645 12.073) 12.094 30.345 ( -0.458 -0.916 7.092) 7.165 30.345 ( 0.458 0.916 7.092) 7.165 30.549 ( -0.000 -0.000 0.340) 0.340 30.566 ( -0.000 -0.000 2.213) 2.213 31.063 ( -4.987 -9.973 -7.946) 13.692 31.063 ( 4.987 9.973 -7.946) 13.692 31.404 ( -0.662 -1.324 -6.424) 6.592 31.404 ( 0.662 1.324 -6.424) 6.592 32.665 ( -0.000 -0.000 30.363) 30.363 34.394 ( -0.000 -0.000 -13.450) 13.450 ======================= Grid point 182 (31/45) ======================= q-point: ( 0.00 0.00 0.40) 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 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.855 ( 0.000 -0.000 44.524) 44.524 1.855 ( 0.000 0.000 44.524) 44.524 2.660 ( 0.000 -0.000 -30.363) 30.363 2.660 ( 0.000 -0.000 -30.363) 30.363 3.142 ( 0.000 0.000 32.093) 32.093 3.334 ( -0.000 0.000 1.202) 1.202 3.407 ( 0.000 -0.000 7.894) 7.894 3.407 ( 0.000 0.000 7.894) 7.894 3.467 ( -0.000 0.000 -0.742) 0.742 3.467 ( -0.000 0.000 -0.742) 0.742 3.801 ( 0.000 0.000 9.616) 9.616 4.048 ( 0.000 0.000 9.426) 9.426 4.048 ( 0.000 0.000 9.426) 9.426 4.090 ( 0.000 0.000 -10.107) 10.107 4.329 ( 0.000 0.000 -18.701) 18.701 4.329 ( 0.000 -0.000 -18.701) 18.701 4.418 ( 0.000 -0.000 1.127) 1.127 4.429 ( -0.000 0.000 -0.154) 0.154 4.645 ( 0.000 0.000 42.179) 42.179 4.645 ( -0.000 0.000 42.179) 42.179 5.455 ( 0.000 0.000 -28.382) 28.382 5.455 ( 0.000 -0.000 -28.382) 28.382 6.319 ( 0.000 0.000 40.420) 40.420 6.898 ( 0.000 0.000 -4.446) 4.446 6.898 ( 0.000 0.000 -4.446) 4.446 6.901 ( 0.000 0.000 -6.421) 6.421 6.901 ( 0.000 0.000 -6.421) 6.421 7.353 ( 0.000 -0.000 -33.951) 33.951 7.439 ( -0.000 0.000 4.339) 4.339 7.585 ( 0.000 0.000 2.836) 2.836 7.585 ( 0.000 0.000 2.836) 2.836 7.615 ( 0.000 -0.000 -31.316) 31.316 7.654 ( 0.000 0.000 -4.967) 4.967 7.654 ( 0.000 -0.000 -4.967) 4.967 10.235 ( -0.000 0.000 42.428) 42.428 10.235 ( 0.000 0.000 42.428) 42.428 10.432 ( 0.000 0.000 2.133) 2.133 10.503 ( 0.000 0.000 -4.767) 4.767 11.044 ( 0.000 0.000 -32.935) 32.935 11.044 ( -0.000 0.000 -32.935) 32.935 11.666 ( -0.000 0.000 7.244) 7.244 11.666 ( 0.000 -0.000 7.244) 7.244 11.852 ( 0.000 0.000 -11.146) 11.146 11.852 ( 0.000 0.000 -11.146) 11.146 11.917 ( -0.000 0.000 5.234) 5.234 12.037 ( -0.000 0.000 -5.573) 5.573 13.121 ( 0.000 0.000 5.421) 5.421 13.121 ( 0.000 -0.000 5.421) 5.421 13.200 ( 0.000 -0.000 -2.164) 2.164 13.200 ( 0.000 0.000 -2.164) 2.164 13.933 ( -0.000 0.000 15.069) 15.069 13.933 ( 0.000 0.000 15.069) 15.069 14.322 ( 0.000 0.000 -21.764) 21.764 14.322 ( -0.000 -0.000 -21.764) 21.764 14.337 ( -0.000 0.000 41.750) 41.750 15.117 ( 0.000 0.000 -31.877) 31.877 15.581 ( 0.000 0.000 -0.172) 0.172 15.583 ( 0.000 0.000 -0.555) 0.555 16.371 ( 0.000 0.000 4.961) 4.961 16.453 ( 0.000 -0.000 -2.901) 2.901 17.457 ( 0.000 -0.000 29.884) 29.884 17.457 ( 0.000 0.000 29.884) 29.884 17.945 ( -0.000 0.000 3.345) 3.345 18.036 ( 0.000 -0.000 -24.808) 24.808 18.036 ( -0.000 0.000 -24.808) 24.808 18.080 ( 0.000 0.000 -10.180) 10.180 20.091 ( 0.000 0.000 19.657) 19.657 20.438 ( 0.000 0.000 -13.300) 13.300 21.371 ( -0.000 0.000 4.262) 4.262 21.371 ( -0.000 0.000 4.262) 4.262 21.449 ( -0.000 0.000 -3.111) 3.111 21.449 ( 0.000 0.000 -3.111) 3.111 27.758 ( -0.000 0.000 0.898) 0.898 27.776 ( -0.000 0.000 -0.804) 0.804 27.851 ( -0.000 0.000 14.701) 14.701 27.851 ( -0.000 0.000 14.701) 14.701 28.211 ( 0.000 -0.000 -19.260) 19.260 28.211 ( 0.000 0.000 -19.260) 19.260 29.889 ( 0.000 0.000 4.026) 4.026 29.889 ( 0.000 0.000 4.026) 4.026 29.969 ( 0.000 0.000 -3.096) 3.096 29.969 ( -0.000 0.000 -3.096) 3.096 30.594 ( 0.000 0.000 20.333) 20.333 30.594 ( -0.000 -0.000 20.333) 20.333 30.988 ( -0.000 0.000 -16.490) 16.490 30.988 ( 0.000 0.000 -16.490) 16.490 31.207 ( 0.000 0.000 16.709) 16.709 31.606 ( -0.000 0.000 -20.609) 20.609 34.608 ( 0.000 0.000 15.157) 15.157 34.893 ( -0.000 0.000 -11.651) 11.651 ======================= Grid point 183 (32/45) ======================= q-point: ( 0.11 0.00 0.40) 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 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.999 ( 11.549 6.748 38.215) 40.488 2.073 ( 17.302 9.845 32.933) 38.482 2.670 ( 0.338 0.402 -21.643) 21.649 2.703 ( 3.121 1.756 -26.208) 26.452 3.181 ( 5.316 3.044 20.927) 21.805 3.310 ( -0.661 -0.806 0.836) 1.336 3.405 ( -0.053 0.212 8.220) 8.223 3.457 ( -0.572 -0.357 9.796) 9.819 3.483 ( 1.692 1.013 -0.999) 2.211 3.514 ( 1.692 1.334 0.592) 2.234 3.786 ( 0.979 0.717 16.308) 16.353 4.026 ( -1.538 -4.069 7.711) 8.853 4.045 ( -2.206 -0.309 4.597) 5.108 4.088 ( -0.598 1.302 -6.516) 6.672 4.197 ( -9.869 -0.294 -4.144) 10.707 4.260 ( -3.490 -10.741 -2.924) 11.666 4.385 ( -0.024 5.384 -4.448) 6.984 4.476 ( 3.188 -0.573 -4.640) 5.659 4.645 ( -0.591 3.495 30.905) 31.107 4.680 ( 3.795 -1.337 33.244) 33.486 5.408 ( -4.343 -1.988 -29.768) 30.148 5.461 ( -0.468 -0.598 -30.994) 31.003 6.262 ( -4.297 -2.823 31.803) 32.216 6.671 ( -15.684 -1.554 2.333) 15.933 6.745 ( -2.830 -13.193 0.467) 13.502 6.905 ( -2.931 -2.661 -16.117) 16.596 6.938 ( -5.535 4.070 -2.849) 7.438 7.244 ( -7.077 -2.544 -5.322) 9.213 7.355 ( 1.188 -1.347 -2.932) 3.439 7.529 ( 1.558 -7.773 -14.700) 16.701 7.647 ( 1.368 9.637 -7.290) 12.160 7.780 ( 11.679 3.647 -26.592) 29.272 7.890 ( 16.601 11.919 5.885) 21.267 8.017 ( 21.192 11.424 -6.010) 24.814 10.134 ( -8.745 -4.748 20.902) 23.149 10.200 ( -13.911 -9.442 10.673) 19.915 10.273 ( -0.822 0.868 32.887) 32.909 10.545 ( 2.668 1.250 13.200) 13.524 11.036 ( -1.737 -1.314 -28.965) 29.046 11.147 ( 2.195 2.710 -29.170) 29.377 11.301 ( -15.368 -10.506 0.822) 18.634 11.421 ( -18.249 -10.311 -5.971) 21.794 11.648 ( -1.504 -0.440 4.848) 5.095 11.815 ( -2.707 -1.686 -11.385) 11.823 12.182 ( 10.556 6.187 7.839) 14.531 12.350 ( 11.364 6.550 -8.434) 15.594 13.160 ( 2.579 0.927 5.136) 5.821 13.208 ( 4.600 3.539 3.659) 6.860 13.234 ( 5.081 2.547 1.232) 5.816 13.287 ( 7.627 4.376 -0.655) 8.818 13.898 ( -2.609 -1.429 13.929) 14.243 13.964 ( 2.858 1.558 15.261) 15.604 14.268 ( -3.877 -1.941 -19.992) 20.456 14.370 ( 4.304 2.119 -22.703) 23.204 14.437 ( 7.740 4.592 34.918) 36.059 15.042 ( -6.430 -3.721 -18.695) 20.117 15.579 ( -0.048 -0.020 0.116) 0.127 15.591 ( 0.795 0.463 -0.953) 1.325 16.219 ( -10.539 -6.064 11.434) 16.690 16.413 ( -3.969 -2.327 -6.484) 7.951 17.344 ( -5.967 -3.297 11.628) 13.479 17.520 ( -10.974 -6.908 3.226) 13.362 17.546 ( 0.134 0.397 14.497) 14.503 18.072 ( 3.001 1.982 -23.723) 23.994 18.302 ( 14.028 8.025 -0.824) 16.182 18.438 ( 16.998 9.751 -12.166) 23.066 19.909 ( -12.727 -7.353 20.461) 25.193 20.249 ( -14.914 -8.561 -11.990) 20.963 21.357 ( -2.117 -1.077 3.880) 4.549 21.426 ( -2.096 -0.461 -2.532) 3.319 21.460 ( 7.190 2.662 7.397) 10.653 21.668 ( 13.762 8.498 -13.256) 20.913 27.750 ( -0.635 -0.357 1.073) 1.297 27.770 ( -0.522 -0.300 -0.829) 1.025 27.850 ( -0.171 0.049 14.349) 14.350 27.937 ( 7.098 3.870 16.593) 18.458 28.203 ( -0.557 -0.263 -18.863) 18.873 28.368 ( 12.098 6.985 -24.869) 28.524 29.905 ( 1.439 0.894 4.442) 4.754 29.974 ( 6.525 4.677 4.083) 9.006 29.995 ( 2.844 0.384 -3.354) 4.414 30.057 ( 7.169 4.423 -3.138) 8.989 30.591 ( -0.295 -0.197 19.894) 19.897 30.611 ( 1.430 0.869 20.209) 20.278 30.968 ( -1.837 -1.112 -13.967) 14.131 31.007 ( 1.571 0.952 -16.617) 16.719 31.187 ( -1.494 -0.863 13.646) 13.755 31.558 ( -4.063 -2.348 -19.594) 20.148 34.363 ( -18.711 -10.802 24.720) 32.831 34.768 ( -10.335 -5.967 -14.930) 19.113 ======================= Grid point 184 (33/45) ======================= q-point: ( 0.22 0.00 0.40) 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 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.265 ( 9.690 3.818 22.312) 24.623 2.480 ( 15.955 8.115 10.618) 20.813 2.693 ( 1.839 4.773 0.309) 5.125 2.788 ( 5.340 3.977 -15.069) 16.475 3.264 ( -6.979 -1.911 16.467) 17.987 3.295 ( -4.508 -2.742 6.229) 8.163 3.369 ( -0.824 -2.732 1.001) 3.024 3.398 ( 5.476 -0.212 7.818) 9.547 3.526 ( -0.623 2.593 -1.336) 2.983 3.540 ( 1.968 2.901 -1.979) 4.026 3.818 ( -6.564 -3.248 7.273) 10.321 3.918 ( -8.899 0.301 -1.095) 8.972 3.936 ( 3.736 -8.328 11.195) 14.445 4.043 ( -6.599 5.274 6.249) 10.507 4.115 ( 1.977 -12.055 -2.053) 12.388 4.190 ( 1.623 5.084 -5.057) 7.352 4.449 ( 2.103 1.319 18.666) 18.831 4.529 ( 2.707 3.292 13.828) 14.470 4.771 ( 12.286 8.250 7.984) 16.815 4.830 ( 13.458 4.396 11.845) 18.460 5.296 ( -5.451 -1.640 -29.524) 30.068 5.392 ( -5.273 -3.140 -22.742) 23.555 6.149 ( -3.402 -6.157 24.721) 25.702 6.455 ( -10.435 3.235 -1.721) 11.060 6.570 ( -7.114 -7.387 -7.032) 12.435 6.761 ( -9.278 -4.117 11.018) 14.980 6.836 ( -5.081 -3.473 -23.379) 24.176 7.122 ( -10.268 6.047 -7.058) 13.850 7.395 ( 5.420 -6.783 -2.439) 9.018 7.498 ( 5.999 -9.874 -5.853) 12.952 7.810 ( 5.239 11.252 -3.740) 12.963 8.026 ( 11.600 4.587 -28.260) 30.891 8.273 ( 14.575 11.001 11.378) 21.516 8.482 ( 19.068 11.992 -8.640) 24.126 9.754 ( -21.980 -12.614 6.349) 26.126 9.871 ( -14.477 -9.753 -2.349) 17.613 10.300 ( -2.026 1.376 33.771) 33.859 10.552 ( -0.581 -2.234 24.905) 25.012 10.836 ( -15.907 -7.719 -16.411) 24.123 10.973 ( -1.205 -1.865 14.347) 14.518 11.178 ( -0.921 2.020 -24.348) 24.449 11.409 ( 8.775 -0.553 -18.398) 20.391 11.619 ( -2.621 2.027 -1.650) 3.702 11.757 ( -1.759 -1.583 -12.366) 12.590 12.310 ( 1.197 1.559 9.506) 9.707 12.472 ( 0.373 0.214 -6.403) 6.417 13.175 ( -0.803 -0.816 5.591) 5.707 13.249 ( 0.167 0.358 -0.524) 0.657 13.438 ( 10.296 4.404 8.156) 13.854 13.508 ( 10.762 5.611 3.571) 12.651 13.837 ( -3.071 -0.497 13.294) 13.653 14.062 ( 6.404 2.928 12.684) 14.507 14.217 ( -0.688 1.873 -18.900) 19.005 14.492 ( 6.726 2.910 -24.548) 25.619 14.619 ( 7.193 4.090 19.569) 21.246 14.869 ( -7.780 -4.750 -1.490) 9.236 15.589 ( 0.969 0.701 1.290) 1.759 15.609 ( 0.266 0.276 1.112) 1.177 16.003 ( -8.045 -4.637 6.099) 11.110 16.257 ( -9.699 -5.652 -14.024) 17.963 17.266 ( -2.424 -2.000 3.458) 4.672 17.277 ( -2.219 -1.309 0.738) 2.680 17.712 ( 8.267 4.479 19.876) 21.988 18.168 ( 4.733 3.863 -20.988) 21.859 18.573 ( 9.453 5.485 1.928) 11.098 18.727 ( 8.500 4.705 -11.600) 15.131 19.632 ( -10.803 -6.346 15.675) 20.067 19.872 ( -17.089 -9.509 -6.693) 20.670 21.260 ( -6.748 -3.026 4.412) 8.612 21.339 ( -5.060 -5.990 -2.784) 8.321 21.626 ( 7.406 4.572 9.926) 13.202 21.917 ( 7.047 5.604 -18.095) 20.211 27.733 ( -0.832 -0.392 1.302) 1.595 27.755 ( -0.737 -0.410 -0.841) 1.191 27.846 ( -0.467 0.223 13.510) 13.519 28.104 ( 6.448 1.271 10.684) 12.543 28.214 ( 2.672 3.295 -9.180) 10.113 28.652 ( 11.902 6.806 -29.802) 32.805 29.952 ( 2.421 1.962 4.977) 5.872 30.051 ( 2.501 2.208 -3.525) 4.854 30.169 ( 10.114 3.517 4.585) 11.649 30.251 ( 8.535 5.744 -2.095) 10.499 30.581 ( -0.476 -0.165 17.844) 17.851 30.649 ( 1.418 1.333 19.108) 19.207 30.905 ( -3.178 -2.458 -7.070) 8.132 31.051 ( 2.016 1.512 -16.971) 17.157 31.157 ( -0.931 -0.551 5.490) 5.595 31.443 ( -5.680 -3.332 -16.896) 18.134 33.929 ( -17.918 -10.337 33.904) 39.717 34.490 ( -13.280 -7.668 -20.531) 25.625 ======================= Grid point 185 (34/45) ======================= q-point: ( 0.33 0.00 0.40) 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 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.341 ( 2.382 -2.354 15.443) 15.802 2.645 ( 3.581 -3.636 -9.276) 10.587 2.839 ( 1.462 12.319 13.911) 18.639 3.008 ( 3.215 8.013 -0.171) 8.636 3.066 ( -1.041 -2.955 11.377) 11.801 3.211 ( -8.659 -3.759 -2.605) 9.792 3.246 ( -0.675 -0.477 17.337) 17.357 3.485 ( 1.985 -2.396 2.659) 4.093 3.504 ( -4.427 -0.625 -5.328) 6.955 3.605 ( -0.342 -1.339 -4.624) 4.826 3.637 ( -2.813 -3.531 3.212) 5.541 3.743 ( -8.119 -0.822 -3.542) 8.896 3.905 ( -4.651 -4.793 7.108) 9.754 3.963 ( 1.783 -7.100 3.319) 8.037 4.150 ( 2.936 3.203 0.284) 4.354 4.248 ( -0.169 2.877 -3.026) 4.179 4.532 ( 2.615 4.432 29.704) 30.146 4.656 ( 11.370 2.847 16.174) 19.975 5.123 ( 6.927 4.430 -22.740) 24.181 5.176 ( 21.213 2.281 11.086) 24.044 5.279 ( 3.097 5.090 -22.045) 22.836 5.318 ( 7.860 6.814 16.929) 19.869 6.030 ( -3.169 -7.999 19.884) 21.665 6.294 ( -14.349 -4.327 -9.902) 17.963 6.386 ( -12.221 11.065 -11.470) 20.084 6.563 ( -8.438 -4.470 11.580) 15.009 6.732 ( 2.545 -13.476 -26.433) 29.779 7.002 ( -14.016 12.275 -20.444) 27.660 7.419 ( 7.866 -8.744 4.616) 12.635 7.526 ( 7.158 -8.902 -3.012) 11.813 7.996 ( 4.119 8.948 -1.982) 10.047 8.239 ( 9.892 2.326 -25.228) 27.198 8.536 ( 5.205 4.822 18.287) 19.616 8.826 ( 6.673 9.840 -8.271) 14.483 9.310 ( -14.076 -9.852 6.813) 18.483 9.504 ( -15.077 -9.785 -11.875) 21.543 10.207 ( -5.601 -1.918 21.082) 21.897 10.510 ( -7.035 -2.907 12.220) 14.397 10.639 ( 2.052 0.050 5.348) 5.729 11.042 ( 5.577 2.584 22.603) 23.424 11.205 ( 0.280 2.832 -22.224) 22.405 11.509 ( 6.741 -7.060 -2.668) 10.120 11.610 ( -3.129 7.088 -16.444) 18.178 11.731 ( 0.112 -1.234 -15.188) 15.239 12.290 ( -3.321 -0.020 10.495) 11.008 12.417 ( -4.083 -2.382 -2.412) 5.307 13.141 ( -1.934 -0.330 5.205) 5.563 13.225 ( -1.842 -1.885 -0.131) 2.638 13.603 ( 6.433 -0.323 9.485) 11.465 13.663 ( 4.079 -1.720 4.106) 6.038 13.818 ( -0.566 4.289 19.331) 19.809 14.230 ( 7.160 6.282 -5.892) 11.200 14.295 ( 4.904 5.900 -8.114) 11.167 14.615 ( 3.401 1.302 -17.363) 17.741 14.721 ( 0.048 1.006 4.324) 4.440 14.745 ( 1.529 -2.641 -1.902) 3.596 15.564 ( -4.215 -1.950 5.535) 7.225 15.636 ( 1.893 1.618 0.084) 2.492 15.873 ( -3.592 -2.269 -1.405) 4.475 16.028 ( -9.293 -5.442 -15.464) 18.844 17.253 ( 3.061 -0.958 8.813) 9.378 17.365 ( 6.993 5.981 -1.205) 9.280 17.874 ( 6.671 1.679 19.770) 20.932 18.287 ( 4.271 4.214 -18.101) 19.069 18.689 ( -0.799 1.061 1.341) 1.888 18.788 ( -3.109 -0.873 -7.403) 8.077 19.476 ( -1.775 -2.041 7.910) 8.359 19.584 ( -7.360 -4.170 -1.565) 8.603 21.094 ( -7.856 -4.571 3.022) 9.578 21.148 ( -8.608 -7.875 -1.744) 11.797 21.774 ( 5.202 3.483 8.936) 10.911 22.031 ( 2.320 3.178 -15.192) 15.693 27.718 ( -0.604 -0.204 1.403) 1.541 27.740 ( -0.584 -0.301 -0.808) 1.042 27.838 ( -0.642 0.206 12.892) 12.910 28.138 ( 0.888 -1.778 -11.484) 11.655 28.368 ( 6.962 5.369 14.823) 17.234 28.871 ( 7.710 4.241 -28.911) 30.220 30.019 ( 2.532 2.888 4.642) 6.025 30.109 ( 2.118 1.449 -2.947) 3.908 30.332 ( 5.389 0.661 7.504) 9.263 30.396 ( 4.365 0.762 4.156) 6.075 30.586 ( -1.283 3.475 11.612) 12.188 30.666 ( 0.146 0.138 9.971) 9.973 30.857 ( 1.034 -1.490 1.467) 2.333 31.089 ( 0.437 1.196 -14.944) 14.999 31.153 ( 0.733 0.457 -2.891) 3.018 31.326 ( -4.294 -2.826 -13.509) 14.454 33.609 ( -10.605 -6.105 34.744) 36.836 34.224 ( -9.810 -5.665 -23.804) 26.362 ======================= Grid point 186 (35/45) ======================= q-point: ( 0.44 0.00 0.40) 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 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.422 ( 7.558 3.656 15.881) 17.964 2.605 ( -3.283 -6.120 -3.416) 7.739 2.823 ( -6.983 0.669 6.264) 9.405 2.880 ( -4.928 -3.474 8.555) 10.466 3.149 ( 2.223 3.113 1.769) 4.214 3.248 ( 1.777 5.896 9.101) 10.989 3.307 ( 5.505 4.630 4.763) 8.627 3.386 ( -4.404 -2.140 1.740) 5.196 3.474 ( -4.038 -1.697 4.696) 6.422 3.510 ( 1.313 -3.864 1.373) 4.306 3.535 ( -5.313 -5.448 -2.884) 8.138 3.766 ( 3.682 5.577 -9.942) 11.979 3.814 ( -1.491 -1.732 5.716) 6.156 3.903 ( -1.854 -6.902 -2.166) 7.468 4.199 ( 0.259 1.892 1.138) 2.223 4.253 ( -0.564 0.329 -3.257) 3.322 4.578 ( 0.404 1.206 30.362) 30.389 4.916 ( 9.409 4.647 11.475) 15.550 5.149 ( 2.271 0.516 -6.531) 6.934 5.302 ( 1.536 -1.890 -8.883) 9.211 5.517 ( 12.327 4.047 22.162) 25.680 5.749 ( 14.019 8.861 5.617) 17.510 5.888 ( -5.830 -6.124 5.901) 10.311 6.012 ( -9.092 0.061 -1.210) 9.173 6.318 ( -4.089 3.242 -13.665) 14.628 6.389 ( -8.707 -2.133 -8.259) 12.189 6.663 ( 1.410 -6.792 -16.384) 17.792 6.921 ( -6.089 6.386 -30.280) 31.539 7.475 ( 3.034 -1.669 5.326) 6.353 7.571 ( 6.965 -5.918 -3.116) 9.657 8.087 ( -1.036 3.864 8.370) 9.277 8.363 ( 0.433 -0.678 -10.846) 10.875 8.572 ( 6.980 -0.398 0.606) 7.018 8.799 ( -13.583 -0.012 -12.103) 18.194 9.156 ( -0.669 -2.078 7.262) 7.583 9.336 ( 0.043 -0.058 -6.423) 6.423 10.130 ( -1.861 -0.788 17.090) 17.209 10.393 ( -2.826 -1.379 1.588) 3.522 10.704 ( 2.019 1.187 16.448) 16.614 11.147 ( 3.249 1.763 21.323) 21.641 11.224 ( -0.186 0.583 -18.831) 18.841 11.517 ( 1.231 -2.644 5.571) 6.288 11.640 ( -0.092 2.675 -21.692) 21.856 11.727 ( 0.374 -0.793 -17.913) 17.934 12.235 ( -2.289 0.003 11.328) 11.557 12.336 ( -2.260 -1.437 0.252) 2.690 13.120 ( -0.568 0.647 3.440) 3.546 13.172 ( -1.432 -1.868 2.377) 3.346 13.657 ( 1.367 -0.395 6.789) 6.937 13.670 ( 0.952 -2.293 1.633) 2.972 13.858 ( 0.291 2.162 24.926) 25.021 14.356 ( 1.751 3.511 -20.725) 21.093 14.441 ( 3.468 4.043 2.897) 6.063 14.633 ( 2.998 -1.570 1.750) 3.810 14.694 ( -3.206 0.132 -3.740) 4.928 14.825 ( 4.388 0.476 -17.186) 17.744 15.459 ( -3.909 -1.870 6.359) 7.695 15.662 ( -0.296 0.385 -9.019) 9.032 15.815 ( -1.469 -1.142 -0.118) 1.865 15.900 ( -1.939 -1.215 -9.974) 10.233 17.305 ( 2.341 0.150 13.999) 14.194 17.558 ( 6.222 5.322 -9.667) 12.669 17.951 ( 2.779 -2.056 21.699) 21.972 18.372 ( 1.749 2.148 -17.105) 17.328 18.575 ( -7.232 -1.917 8.197) 11.098 18.712 ( -2.780 -0.545 -3.893) 4.815 19.499 ( 2.283 -0.159 1.415) 2.691 19.527 ( 0.483 0.553 -0.955) 1.205 20.939 ( -4.808 -3.311 1.836) 6.120 20.971 ( -3.966 -3.085 -1.376) 5.210 21.858 ( 1.847 1.260 7.765) 8.080 22.074 ( 0.536 1.139 -12.368) 12.431 27.710 ( -0.203 -0.049 1.375) 1.391 27.731 ( -0.214 -0.101 -0.775) 0.810 27.831 ( -0.312 0.072 12.734) 12.738 28.134 ( 0.261 -0.705 -14.094) 14.114 28.493 ( 2.937 2.106 17.668) 18.034 28.987 ( 2.724 1.439 -26.850) 27.027 30.083 ( 1.508 2.366 2.895) 4.032 30.140 ( 0.646 -0.133 -0.970) 1.173 30.347 ( -0.695 -1.130 12.132) 12.205 30.463 ( 4.557 -2.371 3.925) 6.465 30.549 ( -5.177 3.000 12.454) 13.817 30.703 ( 2.018 0.724 -1.635) 2.696 30.888 ( 1.911 -0.010 7.035) 7.290 31.091 ( -0.522 0.299 -10.742) 10.759 31.188 ( 1.837 1.694 -9.431) 9.757 31.246 ( -2.558 -2.246 -11.196) 11.702 33.454 ( -3.420 -1.964 33.580) 33.811 34.073 ( -3.499 -2.021 -24.832) 25.159 ======================= Grid point 192 (36/45) ======================= q-point: ( 0.11 0.11 0.40) 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 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.255 ( 8.718 17.353 28.139) 34.189 2.350 ( 9.585 16.630 17.718) 26.122 2.626 ( -0.606 -3.786 -7.176) 8.136 2.792 ( 3.679 5.128 -19.918) 20.894 3.274 ( 3.986 4.662 9.266) 11.113 3.324 ( -2.720 -2.123 4.840) 5.944 3.393 ( -4.041 -3.408 10.967) 12.175 3.403 ( 0.129 1.125 9.171) 9.241 3.502 ( 2.024 0.096 -1.252) 2.381 3.525 ( 1.738 0.104 -0.797) 1.914 3.836 ( 2.400 0.834 13.480) 13.717 3.904 ( -8.431 -4.444 5.618) 11.063 3.980 ( -0.032 -10.204 -1.852) 10.371 4.059 ( -4.448 2.248 -1.021) 5.088 4.160 ( 5.767 1.049 2.749) 6.474 4.293 ( -7.457 7.909 10.459) 15.085 4.381 ( 7.401 -1.694 -6.906) 10.264 4.580 ( 8.868 -3.194 9.753) 13.563 4.602 ( -5.857 7.277 15.658) 18.233 4.718 ( 1.300 4.515 21.957) 22.454 5.339 ( -1.799 -5.288 -27.408) 27.971 5.405 ( -3.428 -5.266 -31.306) 31.930 6.223 ( -4.555 -0.425 23.006) 23.456 6.443 ( 0.041 -13.677 9.449) 16.624 6.654 ( -8.542 -6.682 -11.452) 15.772 6.755 ( -4.922 -5.256 -16.552) 18.050 6.931 ( 5.510 -6.073 9.013) 12.185 7.213 ( 5.821 -8.970 -10.261) 14.821 7.295 ( -12.182 3.995 2.965) 13.159 7.576 ( -7.370 9.364 -2.808) 12.243 7.778 ( 13.286 3.854 -16.534) 21.558 7.850 ( 1.337 6.474 -24.391) 25.271 8.199 ( 11.554 16.996 6.258) 21.483 8.368 ( 11.772 20.082 -7.644) 24.501 9.892 ( -10.855 -19.541 5.971) 23.137 9.969 ( -9.152 -13.015 1.897) 16.023 10.292 ( 2.801 0.972 37.817) 37.933 10.569 ( -1.889 -0.494 22.916) 22.999 10.943 ( -5.047 -12.392 -19.792) 23.891 11.028 ( -7.129 -9.350 10.942) 16.061 11.106 ( -1.260 -4.512 -19.565) 20.118 11.380 ( 0.813 6.557 -21.348) 22.347 11.637 ( 1.696 -0.396 -3.679) 4.071 11.732 ( -3.466 -5.472 -10.841) 12.628 12.305 ( 2.933 4.273 10.546) 11.750 12.501 ( 3.572 6.057 -8.559) 11.077 13.221 ( 0.170 4.213 4.379) 6.079 13.249 ( 2.678 -0.114 1.808) 3.234 13.341 ( 3.229 8.224 7.442) 11.552 13.419 ( 4.709 8.395 1.188) 9.699 13.880 ( 0.662 -0.358 12.463) 12.486 14.006 ( 1.154 3.268 15.312) 15.699 14.236 ( 1.085 -0.874 -19.310) 19.360 14.432 ( 1.920 4.991 -20.184) 20.880 14.582 ( 4.930 8.485 20.292) 22.541 14.917 ( -4.848 -8.171 -4.890) 10.685 15.583 ( 0.462 0.661 0.888) 1.200 15.606 ( 0.438 0.647 0.168) 0.799 16.054 ( -5.209 -9.073 8.583) 13.532 16.314 ( -4.744 -8.095 -12.312) 15.480 17.253 ( -2.112 -4.867 4.266) 6.808 17.300 ( -6.260 -8.831 -2.019) 11.011 17.689 ( 6.162 10.820 20.897) 24.326 18.160 ( 4.618 6.515 -21.550) 22.982 18.506 ( 6.019 10.574 1.636) 12.277 18.659 ( 5.688 10.225 -11.663) 16.521 19.701 ( -7.012 -12.059 17.425) 22.321 19.974 ( -9.981 -17.761 -8.252) 21.981 21.329 ( -0.617 -4.731 3.523) 5.930 21.377 ( -4.410 -0.938 -1.262) 4.682 21.568 ( 3.420 5.840 8.628) 10.965 21.842 ( 5.440 6.908 -17.781) 19.836 27.738 ( -0.391 -0.788 1.207) 1.493 27.758 ( -0.486 -0.858 -0.414) 1.070 27.850 ( 0.359 -0.095 13.037) 13.043 28.073 ( 3.731 9.435 18.406) 21.017 28.186 ( 0.437 -1.243 -17.077) 17.127 28.585 ( 7.623 13.256 -29.671) 33.380 29.956 ( 2.448 3.416 4.266) 5.988 30.013 ( 2.306 3.050 0.471) 3.853 30.134 ( 3.051 9.822 0.730) 10.311 30.181 ( 5.969 7.674 -2.456) 10.028 30.578 ( -0.610 -1.063 18.945) 18.985 30.645 ( 1.652 2.363 19.581) 19.792 30.922 ( -2.393 -3.531 -9.292) 10.224 31.039 ( 1.471 2.167 -16.758) 16.961 31.164 ( -0.703 -1.204 7.803) 7.926 31.477 ( -3.265 -5.610 -17.715) 18.867 34.040 ( -11.194 -19.396 32.474) 39.447 34.569 ( -7.683 -13.307 -19.168) 24.567 ======================= Grid point 193 (37/45) ======================= q-point: ( 0.22 0.11 0.40) 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 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.382 ( -4.772 5.943 13.918) 15.868 2.611 ( 1.756 6.712 -3.068) 7.586 2.772 ( 17.624 6.364 11.956) 22.227 2.941 ( 8.451 6.535 -3.205) 11.154 3.191 ( -7.100 -4.693 10.882) 13.815 3.262 ( -5.931 -3.063 6.346) 9.210 3.312 ( -2.922 1.146 7.376) 8.016 3.427 ( 1.566 1.608 0.650) 2.336 3.555 ( 1.596 0.385 1.617) 2.305 3.599 ( 2.611 2.548 -4.268) 5.615 3.691 ( -10.140 -5.468 3.965) 12.184 3.795 ( 0.245 -6.903 -2.278) 7.273 3.949 ( -8.105 0.207 3.034) 8.656 3.990 ( -2.024 0.255 0.436) 2.086 4.212 ( -8.694 8.394 9.770) 15.540 4.304 ( 2.312 7.374 -1.438) 7.861 4.463 ( 6.914 1.787 25.998) 26.961 4.574 ( 1.051 -0.251 22.748) 22.774 4.784 ( 17.270 -3.031 1.947) 17.641 4.966 ( 17.799 9.480 -0.666) 20.177 5.253 ( -0.837 -3.396 -23.086) 23.349 5.293 ( -2.828 -5.088 -19.986) 20.816 6.048 ( -7.539 -6.188 12.929) 16.195 6.438 ( 0.750 -5.738 3.161) 6.594 6.539 ( -4.759 6.541 -5.605) 9.841 6.597 ( -1.909 -11.755 -21.324) 24.424 6.892 ( -18.604 9.637 14.242) 25.334 7.091 ( 6.810 -16.516 10.405) 20.675 7.267 ( 4.192 -2.537 -13.800) 14.644 7.511 ( -12.706 12.443 -17.179) 24.726 7.953 ( 7.202 3.635 -6.160) 10.151 8.041 ( 12.526 -0.382 -21.999) 25.318 8.495 ( 6.708 7.747 12.266) 15.984 8.732 ( 12.412 10.130 -7.845) 17.839 9.498 ( -15.342 -11.206 6.573) 20.104 9.659 ( -13.121 -10.811 -8.245) 18.895 10.288 ( -4.391 -2.924 24.624) 25.183 10.542 ( 2.771 1.993 27.460) 27.672 10.672 ( -10.130 -8.003 -12.125) 17.710 10.996 ( 2.718 3.127 17.579) 18.061 11.101 ( 5.034 -7.606 -12.630) 15.579 11.431 ( 0.217 1.973 -14.733) 14.866 11.639 ( 0.993 -6.760 -11.842) 13.672 11.694 ( 1.271 3.585 -16.668) 17.097 12.338 ( -1.367 0.399 13.127) 13.204 12.546 ( -4.219 5.125 -7.158) 9.762 13.224 ( -3.839 4.384 6.031) 8.386 13.264 ( -2.249 1.599 2.102) 3.469 13.468 ( 6.385 0.112 8.786) 10.861 13.563 ( 5.427 1.163 2.570) 6.116 13.911 ( -1.824 7.028 15.537) 17.150 14.109 ( 10.071 1.808 11.584) 15.455 14.309 ( 3.295 6.561 -19.336) 20.683 14.528 ( 5.451 1.390 -21.233) 21.966 14.697 ( 0.919 1.288 8.178) 8.330 14.768 ( -3.872 -3.387 0.519) 5.170 15.595 ( -1.690 -1.613 4.271) 4.868 15.618 ( 2.045 1.583 1.513) 2.996 15.906 ( -4.003 -4.584 0.326) 6.095 16.113 ( -8.276 -8.828 -16.514) 20.473 17.174 ( 0.411 -4.296 5.892) 7.303 17.246 ( 4.328 -3.058 -0.579) 5.330 17.911 ( 4.046 15.133 20.278) 25.623 18.322 ( 3.594 10.948 -17.812) 21.214 18.665 ( 4.414 2.858 0.446) 5.278 18.769 ( 1.874 -1.589 -9.230) 9.552 19.504 ( -4.852 -5.330 11.103) 13.237 19.660 ( -8.856 -10.504 -2.910) 14.043 21.217 ( -7.339 -4.053 1.864) 8.589 21.239 ( -9.857 -2.092 -0.360) 10.083 21.688 ( 6.159 1.426 8.986) 10.987 21.954 ( 5.521 -2.214 -16.160) 17.220 27.724 ( -0.465 -0.454 1.200) 1.365 27.741 ( -0.382 -0.874 0.070) 0.956 27.856 ( -0.095 0.679 10.720) 10.741 28.115 ( -1.209 -0.495 -7.480) 7.593 28.300 ( 7.392 5.774 13.104) 16.115 28.821 ( 6.589 9.696 -30.823) 32.977 30.036 ( 1.598 5.857 4.008) 7.275 30.101 ( 3.404 3.445 -1.065) 4.958 30.261 ( 3.357 5.101 6.278) 8.758 30.343 ( 4.491 2.985 0.347) 5.404 30.570 ( 1.986 -0.495 12.584) 12.749 30.703 ( 1.119 3.728 18.030) 18.445 30.831 ( -2.804 -4.690 -4.618) 7.154 31.085 ( 1.347 1.214 -15.683) 15.788 31.151 ( 0.081 0.303 -0.047) 0.318 31.361 ( -3.990 -4.619 -14.469) 15.703 33.701 ( -10.066 -11.931 35.018) 38.340 34.307 ( -8.743 -10.306 -23.001) 26.678 ======================= Grid point 194 (38/45) ======================= q-point: ( 0.33 0.11 0.40) 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 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.412 ( 2.052 9.408 17.540) 20.010 2.650 ( -2.436 5.267 -4.247) 7.191 2.961 ( -4.597 -0.912 10.514) 11.511 3.039 ( -10.009 4.578 8.303) 13.787 3.120 ( 4.925 1.145 1.314) 5.224 3.247 ( 6.765 4.174 4.417) 9.094 3.309 ( -0.055 5.921 6.285) 8.635 3.404 ( -2.580 -7.153 -3.329) 8.301 3.489 ( -5.252 2.438 6.692) 8.849 3.533 ( -4.261 -0.656 2.310) 4.891 3.621 ( -6.322 -2.070 -2.236) 7.018 3.768 ( 1.247 2.081 -10.347) 10.627 3.827 ( -3.239 -4.297 6.431) 8.386 3.872 ( -4.577 -1.481 4.194) 6.382 4.216 ( 1.531 0.139 3.365) 3.700 4.322 ( -6.156 5.542 -3.756) 9.095 4.561 ( 1.406 -0.857 27.544) 27.593 4.749 ( 14.886 6.022 20.370) 25.938 5.050 ( 17.573 -7.086 3.277) 19.229 5.166 ( -2.907 1.738 -19.867) 20.154 5.312 ( 11.681 -1.075 4.391) 12.525 5.464 ( 23.187 4.248 -9.004) 25.234 5.904 ( -3.429 -5.879 -2.753) 7.341 6.284 ( -15.272 -0.936 5.632) 16.304 6.393 ( -2.575 -13.423 -25.351) 28.800 6.512 ( -10.351 -4.427 -13.427) 17.522 6.645 ( -11.525 9.063 24.310) 28.389 7.216 ( 9.184 -2.005 3.940) 10.192 7.283 ( -1.207 8.739 -17.186) 19.318 7.470 ( -0.258 4.327 -10.594) 11.446 8.098 ( 5.214 2.176 -4.215) 7.049 8.216 ( 10.797 -3.201 -18.663) 21.797 8.496 ( -3.422 -10.323 20.423) 23.138 8.874 ( -0.883 -6.542 -14.506) 15.938 9.268 ( -7.849 5.205 6.161) 11.254 9.421 ( -6.647 2.172 -8.189) 10.768 10.183 ( -4.262 -0.484 17.513) 18.031 10.474 ( -7.090 -0.141 -2.168) 7.415 10.666 ( 5.088 2.316 18.112) 18.955 11.082 ( 4.043 0.695 21.929) 22.310 11.108 ( 5.959 -9.893 -9.324) 14.843 11.431 ( 2.146 -5.266 -8.984) 10.632 11.633 ( 3.435 -2.873 -15.102) 15.752 11.736 ( -1.506 5.047 -19.638) 20.332 12.288 ( -3.767 -0.310 14.872) 15.345 12.495 ( -7.839 7.260 -5.291) 11.923 13.202 ( -3.668 5.028 5.629) 8.391 13.219 ( -4.993 2.781 3.442) 6.672 13.553 ( 5.562 -2.814 7.645) 9.864 13.626 ( 3.687 -1.687 2.872) 4.969 13.934 ( -3.639 6.893 20.163) 21.617 14.346 ( 12.657 2.030 5.661) 14.013 14.413 ( -0.382 8.501 -20.627) 22.313 14.566 ( -0.419 -5.851 0.996) 5.950 14.711 ( 4.984 -1.955 -3.209) 6.242 14.740 ( 0.179 1.597 -15.528) 15.611 15.506 ( -4.577 -4.022 6.275) 8.746 15.668 ( 1.066 1.448 -3.971) 4.359 15.831 ( -2.212 -1.846 -2.357) 3.723 15.923 ( -4.363 -5.064 -13.413) 14.986 17.189 ( 5.404 -4.530 10.341) 12.516 17.335 ( 10.538 -6.872 -3.064) 12.949 18.082 ( -1.953 16.529 19.739) 25.820 18.455 ( -1.345 11.141 -15.346) 19.011 18.662 ( -4.881 -3.660 1.775) 6.354 18.736 ( -0.619 -3.317 -4.310) 5.474 19.460 ( 1.334 0.629 4.661) 4.889 19.523 ( -0.601 -1.617 -0.890) 1.941 21.040 ( -9.106 -2.864 0.743) 9.574 21.050 ( -8.471 -0.833 -0.307) 8.518 21.783 ( 5.423 -2.403 7.416) 9.497 21.996 ( 4.746 -6.547 -12.432) 14.831 27.715 ( -0.381 -0.104 1.164) 1.229 27.730 ( -0.097 -0.639 0.182) 0.672 27.856 ( -1.204 1.566 9.530) 9.732 28.097 ( 1.145 -2.499 -10.871) 11.213 28.455 ( 4.758 3.711 18.437) 19.399 28.982 ( 2.992 6.553 -29.280) 30.153 30.114 ( 0.290 5.756 3.253) 6.618 30.169 ( -0.314 4.918 -0.046) 4.928 30.336 ( 2.359 0.089 9.941) 10.217 30.367 ( 1.024 -2.506 8.564) 8.982 30.645 ( 4.574 0.819 -0.194) 4.650 30.685 ( -6.151 1.833 5.944) 8.748 30.819 ( 4.876 -1.615 7.542) 9.125 31.091 ( -0.194 -1.455 -10.229) 10.334 31.179 ( 1.450 2.007 -8.916) 9.253 31.267 ( -2.878 -2.892 -10.979) 11.713 33.488 ( -5.018 -5.915 34.048) 34.920 34.109 ( -5.062 -5.744 -24.678) 25.838 ======================= Grid point 195 (39/45) ======================= q-point: ( 0.44 0.11 0.40) 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 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.575 ( -4.493 7.877 18.508) 20.610 2.665 ( 0.180 14.266 -0.684) 14.284 2.847 ( -6.829 2.608 8.819) 11.455 2.913 ( -4.621 5.468 4.071) 8.235 3.158 ( -1.386 -2.335 3.445) 4.387 3.271 ( -5.125 -4.939 2.706) 7.614 3.332 ( -1.719 -1.660 3.813) 4.500 3.396 ( -1.386 2.460 11.054) 11.409 3.407 ( 2.002 1.943 -0.536) 2.841 3.503 ( -0.177 1.396 -1.099) 1.786 3.571 ( 2.397 5.244 0.666) 5.804 3.763 ( -1.101 -4.491 -0.814) 4.695 3.793 ( 1.428 -1.595 0.629) 2.231 3.908 ( 4.404 7.154 -5.530) 10.057 4.232 ( 0.744 -1.364 -0.162) 1.563 4.248 ( -4.311 -0.181 -1.440) 4.549 4.566 ( -0.585 -0.004 30.669) 30.675 4.952 ( 2.628 -2.095 20.593) 20.865 5.155 ( 7.034 -5.294 -5.427) 10.342 5.191 ( 0.050 1.529 -6.954) 7.120 5.537 ( 7.093 -4.196 19.928) 21.565 5.719 ( 6.551 -12.221 -8.930) 16.493 5.807 ( -1.027 -3.213 -22.142) 22.398 6.051 ( -3.174 -1.541 -7.387) 8.186 6.261 ( 2.001 -5.113 -7.201) 9.055 6.357 ( -6.112 5.132 -0.038) 7.981 6.582 ( -0.426 -0.888 2.804) 2.972 7.137 ( -14.872 11.625 -26.436) 32.484 7.479 ( 3.764 0.485 6.973) 7.939 7.610 ( 10.460 9.682 -4.932) 15.082 8.083 ( -5.891 -4.515 12.966) 14.940 8.274 ( 4.859 -7.310 -6.094) 10.685 8.497 ( 14.659 -7.567 -1.604) 16.574 8.679 ( -7.459 -6.382 -21.219) 23.380 9.250 ( -3.960 8.075 6.652) 11.187 9.408 ( -3.451 5.432 -5.416) 8.411 10.145 ( -1.414 2.150 16.242) 16.444 10.412 ( -2.223 3.043 -1.833) 4.190 10.724 ( -0.469 0.899 17.135) 17.165 11.094 ( 4.478 -9.525 1.101) 10.582 11.139 ( 3.165 -3.707 12.013) 12.964 11.426 ( 5.526 -7.999 -6.881) 11.911 11.665 ( 1.769 -1.099 -17.157) 17.283 11.740 ( -3.560 4.626 -18.196) 19.109 12.240 ( -1.825 1.608 15.845) 16.030 12.456 ( -5.918 9.535 -5.263) 12.395 13.171 ( -3.875 3.505 5.073) 7.283 13.209 ( -1.971 6.072 3.146) 7.117 13.604 ( 3.669 -2.522 7.680) 8.877 13.677 ( 3.552 -0.726 4.802) 6.017 13.918 ( -5.228 5.258 20.362) 21.670 14.394 ( -3.092 -2.120 -13.446) 13.959 14.459 ( -4.005 -0.204 -2.831) 4.909 14.593 ( 8.459 -1.177 4.435) 9.624 14.666 ( -1.957 -3.243 -5.108) 6.360 14.835 ( 2.883 0.097 -20.754) 20.953 15.427 ( 0.114 -1.210 6.841) 6.948 15.666 ( -0.988 0.248 -13.008) 13.047 15.802 ( 0.569 -0.075 1.039) 1.187 15.877 ( 0.895 -1.361 -8.428) 8.584 17.231 ( 5.008 -6.240 12.014) 14.434 17.395 ( 6.763 -13.646 -2.162) 15.382 18.202 ( -3.858 18.719 12.269) 22.712 18.465 ( -6.059 2.085 -4.327) 7.732 18.549 ( -4.314 3.518 1.093) 5.673 18.689 ( -1.336 -1.351 -4.634) 5.008 19.494 ( 1.563 -0.317 2.529) 2.990 19.543 ( 0.077 0.701 -1.816) 1.948 20.942 ( -1.055 3.263 1.716) 3.835 20.976 ( -0.798 3.146 -1.572) 3.606 21.816 ( 2.665 -4.953 6.004) 8.227 21.992 ( 3.830 -8.809 -10.346) 14.117 27.710 ( -0.138 0.086 1.201) 1.212 27.726 ( 0.204 -0.372 0.056) 0.428 27.849 ( -1.415 1.703 9.958) 10.201 28.105 ( 2.429 -2.270 -13.082) 13.498 28.512 ( -0.498 0.089 20.417) 20.423 29.041 ( -1.888 3.563 -28.547) 28.830 30.123 ( -3.227 1.766 4.846) 6.084 30.196 ( -2.367 4.878 -0.049) 5.422 30.347 ( 0.357 1.439 10.328) 10.434 30.404 ( 4.835 -2.495 8.153) 9.801 30.600 ( -5.511 1.317 5.502) 7.898 30.692 ( 1.657 -2.014 -2.223) 3.427 30.880 ( 2.302 -0.444 7.987) 8.324 31.068 ( 0.455 -2.597 -10.011) 10.352 31.207 ( -1.951 -0.999 -8.824) 9.092 31.226 ( 1.899 1.475 -10.989) 11.249 33.417 ( 0.941 -1.653 33.395) 33.449 34.037 ( 0.866 -1.498 -25.051) 25.111 ======================= Grid point 197 (40/45) ======================= q-point: (-0.44 0.11 0.40) 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 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.483 ( -7.755 7.160 19.804) 22.440 2.746 ( -4.068 2.831 -5.818) 7.643 2.825 ( -4.480 4.313 8.421) 10.468 2.957 ( 0.746 -1.636 5.366) 5.659 3.118 ( -3.702 -1.037 -1.035) 3.981 3.150 ( 0.260 2.534 -0.171) 2.553 3.277 ( -0.363 2.862 16.560) 16.809 3.437 ( 4.239 2.936 -2.999) 5.966 3.505 ( 2.952 2.398 6.466) 7.502 3.602 ( 3.836 4.163 1.414) 5.835 3.633 ( 2.813 1.990 -1.799) 3.887 3.683 ( -3.865 -2.256 -4.877) 6.619 3.865 ( 5.866 3.573 8.554) 10.970 4.060 ( 3.634 8.283 -3.667) 9.760 4.164 ( -3.994 -0.995 2.947) 5.062 4.245 ( 1.358 -0.929 -3.497) 3.864 4.530 ( -3.268 -0.976 31.242) 31.427 4.832 ( -11.232 -3.829 13.546) 18.009 5.136 ( -2.929 -9.634 7.323) 12.450 5.173 ( 1.846 -4.987 -9.516) 10.901 5.304 ( -8.170 -18.549 3.181) 20.517 5.474 ( -15.811 -13.893 -13.859) 25.200 5.964 ( 16.162 -3.273 -9.268) 18.916 6.114 ( 5.011 8.767 -7.007) 12.291 6.331 ( -5.044 11.239 8.110) 14.749 6.449 ( 11.823 6.746 6.719) 15.180 6.683 ( 13.678 -4.371 -14.505) 20.411 6.999 ( -13.122 11.031 -28.144) 32.954 7.470 ( 0.242 -6.736 14.273) 15.785 7.763 ( -5.236 10.997 -4.617) 13.026 7.965 ( -2.353 -5.788 -1.975) 6.553 8.256 ( -1.055 -12.600 -17.121) 21.284 8.517 ( 5.127 -4.314 6.989) 9.682 8.742 ( 6.106 -0.492 -6.866) 9.201 9.301 ( 0.732 8.702 2.303) 9.031 9.420 ( 2.930 6.551 -7.506) 10.385 10.173 ( 1.636 3.331 18.000) 18.378 10.454 ( 2.928 4.264 1.244) 5.320 10.680 ( -3.544 -1.355 15.657) 16.110 11.072 ( 2.054 -6.594 4.795) 8.408 11.112 ( -0.143 -6.323 7.523) 9.828 11.465 ( 6.780 -6.267 -9.989) 13.603 11.661 ( 1.079 -4.041 -16.300) 16.828 11.704 ( -6.055 4.614 -17.271) 18.874 12.267 ( 1.574 3.467 14.838) 15.318 12.485 ( -2.227 9.859 -6.164) 11.838 13.167 ( -1.430 4.976 5.489) 7.546 13.244 ( -0.533 4.757 0.500) 4.813 13.619 ( 0.989 -4.173 11.107) 11.906 13.700 ( 0.233 -3.313 8.018) 8.679 13.872 ( -6.175 6.564 16.371) 18.688 14.275 ( -4.789 -7.478 -1.027) 8.939 14.352 ( -7.551 -0.232 -13.277) 15.276 14.619 ( -0.074 -2.962 -6.635) 7.267 14.678 ( 2.962 -1.269 -0.145) 3.226 14.813 ( -3.007 -1.217 -14.013) 14.383 15.495 ( 5.860 1.794 6.701) 9.081 15.654 ( -1.453 -0.262 -3.985) 4.250 15.838 ( 2.391 0.967 -2.230) 3.409 15.926 ( 6.508 1.301 -13.321) 14.883 17.228 ( 2.203 -6.142 9.324) 11.380 17.309 ( 0.110 -12.651 2.419) 12.880 18.163 ( -18.399 11.246 11.485) 24.432 18.420 ( -7.162 6.108 -10.029) 13.754 18.596 ( 7.706 0.975 1.974) 8.014 18.702 ( 4.662 -1.636 -4.839) 6.916 19.495 ( -2.343 -0.657 2.531) 3.511 19.523 ( 1.990 -0.005 0.373) 2.024 21.045 ( 5.407 6.441 2.674) 8.825 21.095 ( 7.418 8.518 -1.882) 11.451 21.777 ( -0.926 -5.992 6.006) 8.534 21.962 ( 2.929 -8.681 -11.335) 14.575 27.712 ( 0.238 0.218 1.327) 1.365 27.730 ( 0.575 -0.199 -0.085) 0.615 27.845 ( -0.802 1.353 10.919) 11.032 28.129 ( 2.403 -1.379 -15.153) 15.404 28.440 ( -6.254 -2.566 21.409) 22.450 28.986 ( -7.137 0.731 -29.687) 30.542 30.073 ( -4.265 1.614 6.297) 7.775 30.170 ( -4.561 2.185 -1.259) 5.212 30.374 ( -0.113 0.982 8.043) 8.103 30.439 ( 0.777 -4.181 4.141) 5.936 30.535 ( -2.200 1.041 11.167) 11.429 30.682 ( -0.207 -0.579 1.515) 1.635 30.872 ( -1.086 -2.007 5.966) 6.388 31.071 ( 1.544 -0.912 -12.050) 12.182 31.172 ( -1.759 -0.105 -6.769) 6.995 31.279 ( 3.293 1.004 -11.800) 12.292 33.488 ( 7.629 1.383 34.077) 34.947 34.109 ( 7.506 1.513 -24.684) 25.845 ======================= Grid point 198 (41/45) ======================= q-point: (-0.33 0.11 0.40) 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 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.492 ( -4.686 10.814 12.968) 17.524 2.594 ( -7.649 -10.474 13.042) 18.393 2.689 ( -13.209 -2.972 1.429) 13.614 2.871 ( -4.325 0.045 -10.871) 11.700 3.161 ( 6.521 4.044 14.401) 16.318 3.256 ( 5.794 2.366 3.010) 6.945 3.348 ( 2.081 4.660 9.613) 10.884 3.478 ( -0.894 -4.562 0.666) 4.696 3.526 ( -1.797 1.382 1.068) 2.506 3.574 ( -6.557 0.075 -3.497) 7.431 3.717 ( 6.960 3.637 1.388) 7.974 3.759 ( 9.364 -0.164 -2.039) 9.584 3.972 ( 0.913 -0.684 10.100) 10.164 4.105 ( -2.185 0.167 3.038) 3.746 4.163 ( -1.844 7.155 2.585) 7.828 4.288 ( -0.973 11.817 -1.947) 12.016 4.448 ( -2.001 -4.785 31.265) 31.692 4.596 ( -9.609 -4.827 7.464) 13.090 4.861 ( -6.533 -19.647 9.369) 22.726 4.923 ( -16.220 -9.765 4.641) 19.493 5.235 ( 5.336 0.483 -11.520) 12.705 5.304 ( 2.720 -0.188 -29.723) 29.848 6.169 ( 14.809 -8.904 0.980) 17.308 6.257 ( -2.228 12.735 16.046) 20.606 6.439 ( 8.338 8.335 -13.790) 18.142 6.731 ( 8.552 12.316 10.986) 18.588 6.760 ( 3.041 -9.463 -17.909) 20.482 7.033 ( 2.638 13.568 -18.152) 22.816 7.385 ( 2.763 -14.986 14.051) 20.728 7.726 ( -7.763 4.342 7.335) 11.529 7.856 ( -7.843 2.857 -22.713) 24.198 8.045 ( -5.084 -15.752 -26.349) 31.116 8.474 ( -10.823 -0.330 11.065) 15.482 8.684 ( -11.430 -2.130 -6.315) 13.231 9.506 ( 16.396 6.926 6.541) 18.963 9.676 ( 16.208 5.070 -9.096) 19.265 10.259 ( 3.523 3.384 25.488) 25.952 10.541 ( 1.630 -0.124 25.082) 25.135 10.682 ( 8.113 3.474 -9.955) 13.304 11.008 ( -3.991 -0.808 20.707) 21.104 11.076 ( 3.706 -6.688 -13.948) 15.907 11.487 ( 0.254 -4.951 -19.661) 20.276 11.646 ( -4.102 4.573 -11.236) 12.805 11.656 ( 3.807 -4.642 -13.400) 14.683 12.324 ( 0.609 2.526 13.095) 13.350 12.540 ( -1.904 6.362 -7.660) 10.138 13.211 ( -0.124 5.812 4.777) 7.525 13.266 ( -1.047 1.733 0.868) 2.203 13.521 ( -5.640 -7.625 10.631) 14.247 13.595 ( -6.257 -6.689 6.567) 11.270 13.866 ( -3.130 7.432 12.775) 15.107 14.114 ( -5.057 -6.874 12.885) 15.455 14.252 ( -5.333 3.381 -20.506) 21.457 14.547 ( -4.349 -4.314 -21.369) 22.229 14.704 ( -2.131 -0.701 7.836) 8.151 14.782 ( 3.477 0.600 -0.048) 3.528 15.590 ( 2.545 0.972 4.506) 5.266 15.613 ( -2.039 -0.636 1.379) 2.542 15.908 ( 5.797 1.057 0.329) 5.902 16.113 ( 11.742 2.720 -16.639) 20.546 17.203 ( 2.248 -5.578 5.789) 8.348 17.230 ( 1.415 -2.980 2.358) 4.055 17.925 ( -16.692 2.911 17.142) 24.103 18.302 ( -10.881 3.643 -17.330) 20.785 18.652 ( -2.906 -1.531 0.877) 3.400 18.766 ( 1.353 -1.975 -9.330) 9.632 19.512 ( 6.214 0.982 10.601) 12.327 19.656 ( 13.190 2.560 -2.376) 13.645 21.204 ( 6.031 5.144 5.065) 9.408 21.299 ( 6.826 4.582 -3.501) 8.936 21.680 ( -4.177 -4.293 7.945) 9.950 21.924 ( -0.138 -4.595 -15.262) 15.939 27.723 ( 0.681 0.282 1.370) 1.556 27.741 ( 0.941 -0.078 -0.152) 0.956 27.847 ( -0.311 0.876 11.831) 11.868 28.156 ( 2.148 -0.970 -16.865) 17.029 28.272 ( -10.168 -2.472 21.370) 23.794 28.824 ( -11.806 -1.005 -31.077) 33.260 30.016 ( -4.683 2.231 5.476) 7.543 30.096 ( -4.967 -0.642 -0.572) 5.041 30.317 ( -7.719 -0.496 0.708) 7.768 30.328 ( -6.218 -4.877 1.619) 8.067 30.551 ( 1.998 -0.209 16.782) 16.902 30.682 ( -1.819 1.732 14.270) 14.489 30.858 ( 2.855 -1.428 -2.283) 3.925 31.075 ( -1.197 0.103 -15.843) 15.888 31.152 ( -0.253 0.068 -0.003) 0.262 31.364 ( 5.729 0.946 -14.524) 15.642 33.701 ( 15.374 2.765 35.037) 38.361 34.307 ( 13.296 2.418 -23.005) 26.681 ======================= Grid point 203 (42/45) ======================= q-point: ( 0.22 0.22 0.40) 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 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.503 ( -0.662 8.956 20.044) 21.963 2.774 ( -2.663 7.825 -2.817) 8.733 2.875 ( 12.266 4.488 7.685) 15.155 3.012 ( 10.245 0.471 -2.270) 10.504 3.121 ( -0.961 -0.666 9.766) 9.836 3.204 ( 0.553 -1.294 1.156) 1.821 3.347 ( 0.775 -0.720 7.860) 7.931 3.442 ( -4.094 -1.274 -1.495) 4.541 3.551 ( 0.331 -0.947 5.464) 5.555 3.609 ( -3.394 0.873 -0.358) 3.523 3.666 ( -0.764 0.511 -0.415) 1.009 3.694 ( 3.584 -4.266 -0.968) 5.655 3.936 ( -1.029 -4.039 4.760) 6.327 3.981 ( -11.862 -0.259 1.860) 12.010 4.195 ( -7.333 -7.542 15.194) 18.481 4.357 ( 11.349 -5.604 2.104) 12.831 4.600 ( 7.192 12.160 16.577) 21.780 4.695 ( -1.743 12.521 14.213) 19.021 4.804 ( -4.323 7.552 8.736) 12.330 5.108 ( 8.925 3.674 2.167) 9.892 5.236 ( 8.130 2.891 -18.155) 20.101 5.278 ( -5.408 5.746 -23.138) 24.447 5.912 ( -5.563 -7.216 -5.773) 10.787 6.262 ( 0.355 -13.128 -17.515) 21.892 6.438 ( -4.647 -6.970 0.293) 8.382 6.570 ( -8.942 -6.033 -6.369) 12.527 6.796 ( 19.268 -9.851 19.124) 28.880 7.126 ( -18.046 12.906 20.649) 30.308 7.229 ( 10.938 2.407 -14.639) 18.432 7.791 ( -12.398 13.146 -14.717) 23.306 7.968 ( 6.540 -1.893 -19.735) 20.877 8.066 ( 4.886 2.755 -9.667) 11.176 8.474 ( -5.253 -8.771 16.354) 19.287 8.794 ( 2.910 -3.947 -11.714) 12.699 9.389 ( -1.645 -0.642 3.376) 3.810 9.500 ( -2.470 -4.679 -7.153) 8.897 10.222 ( -1.128 -2.786 18.525) 18.767 10.537 ( 1.323 -4.306 -6.218) 7.678 10.635 ( -0.500 5.534 20.264) 21.012 10.973 ( -1.519 -4.458 -4.401) 6.446 11.060 ( 0.662 2.314 19.694) 19.840 11.369 ( -5.114 -7.170 -6.817) 11.137 11.617 ( 0.792 3.754 -18.142) 18.543 11.758 ( 2.728 2.591 -22.039) 22.358 12.318 ( -0.386 -2.085 17.376) 17.505 12.604 ( 1.241 0.882 -9.902) 10.019 13.258 ( 1.868 0.020 7.799) 8.019 13.318 ( 2.262 2.188 2.361) 3.935 13.504 ( -3.442 2.971 11.213) 12.100 13.599 ( -2.650 2.721 4.843) 6.154 14.057 ( 7.066 6.176 12.448) 15.589 14.130 ( 3.261 2.213 13.935) 14.482 14.435 ( 9.483 5.423 -20.338) 23.086 14.545 ( -3.450 0.456 -11.378) 11.898 14.653 ( -1.958 -2.277 1.530) 3.370 14.776 ( -1.656 1.575 -11.501) 11.726 15.521 ( -2.624 -5.597 6.762) 9.162 15.657 ( 1.796 1.941 -1.761) 3.178 15.845 ( -1.316 -1.801 -2.925) 3.678 15.940 ( -4.935 -8.244 -15.813) 18.503 17.131 ( -2.414 -0.327 7.563) 7.946 17.194 ( 0.255 -1.857 1.693) 2.526 18.230 ( 4.584 15.854 17.004) 23.696 18.539 ( 7.117 9.756 -11.914) 16.965 18.650 ( 2.516 -6.529 -2.603) 7.466 18.671 ( -2.413 -3.851 -3.668) 5.840 19.473 ( -0.526 2.092 4.480) 4.972 19.522 ( -2.199 -3.582 0.481) 4.231 21.120 ( -3.875 -5.624 3.278) 7.576 21.183 ( -5.954 -5.352 -2.528) 8.396 21.700 ( 0.678 0.630 5.165) 5.247 21.869 ( -0.280 -4.983 -10.761) 11.862 27.716 ( -0.041 -0.343 1.119) 1.171 27.727 ( -0.353 -0.567 0.668) 0.944 27.871 ( 1.372 0.898 7.651) 7.824 28.090 ( -3.100 -1.884 -11.628) 12.181 28.421 ( 4.349 6.090 21.917) 23.159 28.994 ( 4.150 7.544 -31.504) 32.660 30.125 ( 4.443 2.769 6.635) 8.451 30.197 ( 3.405 5.778 1.744) 6.929 30.344 ( -3.255 1.850 7.113) 8.038 30.373 ( -0.345 2.422 3.848) 4.560 30.572 ( 3.901 0.624 4.875) 6.275 30.714 ( 2.004 -4.334 2.915) 5.594 30.805 ( -3.228 3.803 7.569) 9.065 31.073 ( -0.253 -2.314 -10.759) 11.007 31.175 ( 1.249 1.652 -7.158) 7.452 31.283 ( -2.380 -3.108 -11.295) 11.954 33.502 ( -4.701 -8.174 34.328) 35.600 34.124 ( -4.571 -7.915 -24.625) 26.267 ======================= Grid point 204 (43/45) ======================= q-point: ( 0.33 0.22 0.40) 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 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.685 ( 4.105 17.123 18.671) 25.664 2.819 ( -1.726 10.310 4.042) 11.208 2.983 ( -2.991 3.026 12.050) 12.779 3.076 ( -3.996 0.090 0.720) 4.061 3.121 ( 2.771 -0.903 4.942) 5.737 3.232 ( 0.638 -4.570 1.393) 4.820 3.363 ( 0.547 3.252 4.061) 5.231 3.409 ( 1.324 2.763 3.611) 4.736 3.521 ( -6.661 0.028 1.797) 6.899 3.576 ( -6.166 -1.089 2.337) 6.684 3.581 ( -2.500 3.545 0.917) 4.434 3.695 ( 3.079 -6.296 1.593) 7.188 3.779 ( -5.619 -2.394 4.722) 7.720 3.917 ( 2.415 0.213 -4.176) 4.829 4.094 ( 3.343 -6.811 13.351) 15.356 4.333 ( -3.541 -6.616 -5.320) 9.199 4.711 ( -8.667 16.858 15.934) 24.763 4.817 ( 6.051 1.958 17.670) 18.780 5.024 ( 16.588 3.796 0.146) 17.017 5.191 ( -0.807 -0.325 13.074) 13.103 5.351 ( 8.224 6.683 -16.038) 19.223 5.457 ( 11.870 -4.772 -14.855) 19.604 5.776 ( -3.848 -9.019 -19.405) 21.742 6.082 ( -5.397 -16.447 -30.031) 34.663 6.210 ( -5.033 -4.166 3.951) 7.635 6.373 ( -3.504 -7.353 -11.681) 14.240 6.877 ( -14.194 12.054 37.239) 41.636 7.218 ( 15.889 4.660 11.996) 20.447 7.428 ( 3.947 4.265 -4.164) 7.149 7.690 ( -10.439 13.860 -23.176) 28.951 8.056 ( 5.364 -9.243 -5.327) 11.941 8.119 ( 3.989 -6.968 -7.296) 10.848 8.287 ( -1.281 -5.703 13.809) 14.995 8.699 ( -3.576 -8.222 -22.103) 23.852 9.389 ( -2.822 6.145 3.154) 7.462 9.492 ( -0.375 2.613 -5.442) 6.049 10.189 ( -1.381 0.795 16.444) 16.521 10.493 ( -2.973 1.296 -10.521) 11.010 10.730 ( 2.417 4.444 17.457) 18.175 10.935 ( 2.789 -6.606 -1.742) 7.380 11.072 ( 0.816 -1.449 20.370) 20.437 11.245 ( 1.877 -10.690 1.577) 10.967 11.684 ( 0.540 5.048 -21.021) 21.626 11.793 ( -0.129 0.787 -22.722) 22.736 12.286 ( -1.630 0.095 19.674) 19.742 12.611 ( -2.794 4.147 -11.015) 12.096 13.274 ( -2.765 4.570 10.758) 12.011 13.348 ( -3.843 6.773 4.942) 9.223 13.508 ( 3.333 -2.494 8.959) 9.879 13.593 ( 2.450 -1.992 4.438) 5.447 14.091 ( -5.576 9.303 14.928) 18.452 14.351 ( 14.111 0.031 5.418) 15.116 14.431 ( -5.256 -5.973 3.304) 8.615 14.579 ( -3.023 3.543 -12.293) 13.146 14.631 ( 3.031 -2.733 -9.936) 10.742 14.776 ( 2.047 0.906 -22.219) 22.331 15.423 ( -2.162 -3.851 7.045) 8.315 15.685 ( -0.285 0.255 -13.832) 13.837 15.805 ( -1.761 -0.772 -1.557) 2.474 15.843 ( 0.482 -3.084 -6.760) 7.446 17.116 ( 1.826 -2.345 8.378) 8.890 17.195 ( 3.910 -6.461 1.189) 7.645 18.314 ( -1.127 3.144 17.565) 17.879 18.579 ( -2.839 1.471 -6.926) 7.628 18.679 ( -1.311 5.211 -1.886) 5.695 18.734 ( 1.031 5.948 -6.185) 8.643 19.483 ( -0.448 1.429 3.954) 4.228 19.525 ( 2.365 1.098 0.170) 2.613 21.006 ( -3.902 -0.955 1.833) 4.416 21.049 ( -4.894 -0.132 -2.115) 5.333 21.716 ( 2.574 -3.194 2.946) 5.050 21.826 ( 3.214 -9.215 -7.294) 12.184 27.713 ( -0.141 -0.029 1.035) 1.045 27.719 ( 0.044 -0.397 0.916) 0.999 27.898 ( -0.825 2.784 4.120) 5.040 28.039 ( 0.776 -3.510 -8.388) 9.126 28.514 ( 1.500 2.337 23.153) 23.319 29.095 ( 0.680 4.540 -31.312) 31.647 30.186 ( -0.501 1.664 8.652) 8.825 30.248 ( -0.290 -0.331 8.303) 8.315 30.362 ( 1.937 6.022 4.109) 7.543 30.388 ( -2.002 4.746 3.515) 6.236 30.623 ( 2.405 -2.571 0.209) 3.526 30.658 ( -1.594 -5.025 -1.429) 5.462 30.845 ( 1.909 3.979 7.883) 9.034 31.030 ( -0.389 -4.625 -7.502) 8.822 31.211 ( 1.301 1.036 -9.596) 9.739 31.230 ( -1.655 -0.755 -9.019) 9.201 33.395 ( -1.267 -3.484 33.502) 33.706 34.018 ( -1.361 -3.403 -25.238) 25.503 ======================= Grid point 205 (44/45) ======================= q-point: (-0.56 0.22 0.40) 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 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.727 ( -13.960 4.095 21.733) 26.153 2.865 ( -5.430 2.407 6.812) 9.037 2.958 ( -3.166 8.019 4.375) 9.668 2.989 ( -3.875 1.779 2.761) 5.080 3.169 ( -0.844 -1.280 1.647) 2.250 3.178 ( 0.756 1.669 4.798) 5.136 3.322 ( -3.479 3.521 4.543) 6.718 3.405 ( -1.249 -1.596 -2.857) 3.503 3.533 ( -0.673 6.766 6.090) 9.128 3.551 ( 5.434 4.539 2.864) 7.638 3.633 ( 1.723 0.979 1.124) 2.278 3.681 ( 1.272 -4.308 2.878) 5.335 3.789 ( 5.964 2.461 4.556) 7.899 3.977 ( 7.164 -7.954 -2.062) 10.902 4.119 ( 3.654 -3.398 7.778) 9.241 4.247 ( -0.160 2.348 -2.083) 3.143 4.708 ( -9.578 13.827 16.164) 23.327 4.854 ( -0.341 -5.592 19.959) 20.731 5.117 ( -1.974 -4.477 12.098) 13.050 5.201 ( -11.824 -19.378 -3.504) 22.969 5.271 ( -3.303 6.291 -13.543) 15.293 5.480 ( -1.148 -11.853 -11.150) 16.314 5.768 ( 7.352 -0.481 -24.720) 25.794 6.012 ( 10.666 1.391 -24.708) 26.948 6.232 ( 9.239 -0.134 1.336) 9.336 6.416 ( 12.259 -2.672 -15.312) 19.796 6.753 ( -15.872 18.181 34.632) 42.212 7.315 ( -8.223 3.698 -4.406) 10.035 7.377 ( -5.205 -9.704 9.241) 14.376 7.841 ( 8.013 11.743 -15.285) 20.875 7.970 ( -2.969 -6.115 0.738) 6.838 8.095 ( 3.994 -9.744 -5.274) 11.778 8.336 ( 7.496 -5.625 5.491) 10.862 8.659 ( 4.980 2.227 -21.940) 22.608 9.394 ( -3.266 5.493 1.902) 6.668 9.483 ( -2.708 1.720 -4.654) 5.652 10.190 ( -0.035 1.627 16.418) 16.499 10.484 ( -0.721 3.422 -8.564) 9.251 10.738 ( -4.271 0.268 16.018) 16.580 10.928 ( 3.784 -5.565 -1.643) 6.927 11.077 ( 1.393 -1.812 19.859) 19.990 11.249 ( 8.810 -7.219 1.562) 11.496 11.691 ( -3.928 1.653 -21.225) 21.648 11.788 ( -1.130 0.766 -22.320) 22.362 12.282 ( 0.214 1.777 19.614) 19.696 12.606 ( -2.681 4.740 -11.026) 12.298 13.261 ( -3.624 4.972 9.723) 11.506 13.343 ( -4.325 6.216 3.185) 8.215 13.529 ( 3.380 -5.220 11.902) 13.429 13.628 ( 3.280 -4.093 5.723) 7.763 14.089 ( -7.022 12.060 13.077) 19.125 14.266 ( -5.472 -8.339 7.625) 12.554 14.500 ( -3.555 1.945 -13.833) 14.414 14.544 ( 6.260 -3.282 5.314) 8.843 14.624 ( -1.277 -0.023 -13.428) 13.489 14.809 ( 0.852 -2.798 -21.544) 21.742 15.418 ( 3.946 0.238 7.393) 8.383 15.677 ( -0.727 0.801 -13.258) 13.302 15.811 ( 1.871 1.044 -1.916) 2.875 15.842 ( 2.601 -2.198 -6.933) 7.724 17.130 ( 2.466 -3.176 7.716) 8.700 17.185 ( 2.775 -6.417 2.783) 7.525 18.369 ( 5.831 -2.586 15.672) 16.921 18.567 ( -7.989 10.157 -1.394) 12.997 18.627 ( -3.171 1.023 -3.772) 5.033 18.719 ( -8.544 4.229 -8.348) 12.672 19.492 ( 0.282 0.355 3.783) 3.810 19.535 ( -1.725 -1.712 -0.155) 2.436 21.014 ( 3.449 2.523 2.090) 4.757 21.059 ( 3.902 3.645 -2.098) 5.737 21.718 ( 1.308 -3.584 1.984) 4.301 21.809 ( 4.900 -6.915 -6.533) 10.701 27.712 ( 0.007 0.134 1.094) 1.102 27.720 ( 0.335 -0.222 0.809) 0.903 27.891 ( -2.501 2.248 4.918) 5.958 28.051 ( 3.744 -2.874 -9.729) 10.813 28.511 ( -3.162 0.065 23.739) 23.949 29.096 ( -4.131 1.603 -31.442) 31.753 30.163 ( -3.171 2.226 9.687) 10.432 30.254 ( -0.122 0.372 6.135) 6.148 30.371 ( -2.922 0.848 4.759) 5.648 30.424 ( -1.796 2.508 3.752) 4.857 30.593 ( -1.706 -0.842 1.370) 2.344 30.641 ( 3.543 -1.894 -0.384) 4.036 30.874 ( -1.802 -0.916 6.379) 6.692 31.017 ( 3.505 -1.429 -8.069) 8.912 31.202 ( -1.555 0.282 -8.249) 8.399 31.242 ( 1.701 0.044 -10.138) 10.280 33.394 ( 3.639 -0.638 33.511) 33.714 34.018 ( 3.629 -0.523 -25.240) 25.505 ======================= Grid point 213 (45/45) ======================= q-point: ( 0.33 0.33 0.40) 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 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 73 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.917 ( -1.376 -2.752 15.965) 16.258 2.917 ( 1.376 2.752 15.965) 16.258 3.051 ( -0.000 -0.000 0.741) 0.741 3.076 ( -0.000 -0.000 -1.589) 1.589 3.136 ( -1.949 -3.898 8.910) 9.919 3.136 ( 1.949 3.898 8.910) 9.919 3.425 ( -1.082 -2.164 4.363) 4.989 3.425 ( 1.082 2.164 4.363) 4.989 3.566 ( -1.507 -3.014 1.341) 3.627 3.566 ( 1.507 3.014 1.341) 3.627 3.575 ( 0.000 -0.000 4.243) 4.243 3.616 ( -0.000 -0.000 -0.612) 0.612 3.770 ( -2.110 -4.221 7.027) 8.465 3.770 ( 2.110 4.221 7.027) 8.465 4.171 ( -3.385 -6.770 -2.946) 8.123 4.171 ( 3.385 6.770 -2.946) 8.123 4.799 ( -0.000 -0.000 18.760) 18.760 5.038 ( -0.000 -0.000 -9.104) 9.104 5.165 ( 0.000 -0.000 26.332) 26.332 5.179 ( -6.450 -12.901 3.568) 14.858 5.179 ( 6.450 12.901 3.568) 14.858 5.584 ( -5.373 -10.746 -22.879) 25.842 5.584 ( 5.373 10.746 -22.879) 25.842 5.875 ( -0.000 -0.000 -32.317) 32.317 6.233 ( -2.763 -5.526 -9.709) 11.508 6.233 ( 2.763 5.526 -9.709) 11.508 7.031 ( -0.000 -0.000 40.747) 40.747 7.373 ( -3.849 -7.698 11.167) 14.099 7.373 ( 3.849 7.698 11.167) 14.099 7.881 ( -0.000 -0.000 -30.893) 30.893 7.951 ( -3.287 -6.574 -3.037) 7.953 7.951 ( 3.287 6.574 -3.037) 7.953 8.247 ( -0.000 -0.000 7.734) 7.734 8.624 ( -0.000 -0.000 -24.152) 24.152 9.486 ( -1.386 -2.772 -2.096) 3.741 9.486 ( 1.386 2.772 -2.096) 3.741 10.198 ( -0.000 -0.000 16.281) 16.281 10.507 ( -0.000 -0.000 -12.247) 12.247 10.830 ( -2.350 -4.699 4.036) 6.625 10.830 ( 2.350 4.699 4.036) 6.625 11.087 ( -2.055 -4.109 16.822) 17.438 11.087 ( 2.055 4.109 16.822) 17.438 11.769 ( -1.371 -2.742 -23.441) 23.641 11.769 ( 1.371 2.742 -23.441) 23.641 12.288 ( -0.000 -0.000 21.121) 21.121 12.652 ( -0.000 -0.000 -13.084) 13.084 13.373 ( -2.245 -4.491 13.827) 14.710 13.373 ( 2.245 4.491 13.827) 14.710 13.523 ( -2.378 -4.756 2.678) 5.954 13.523 ( 2.378 4.756 2.678) 5.954 14.219 ( -0.000 -0.000 13.777) 13.777 14.376 ( -3.108 -6.217 7.865) 10.496 14.376 ( 3.108 6.217 7.865) 10.496 14.472 ( -0.000 -0.000 -8.862) 8.862 14.736 ( -2.449 -4.897 -22.364) 23.025 14.736 ( 2.449 4.897 -22.364) 23.025 15.383 ( -0.000 -0.000 7.682) 7.682 15.685 ( 0.000 -0.000 -21.640) 21.640 15.805 ( -0.352 -0.704 -0.729) 1.073 15.805 ( 0.352 0.704 -0.729) 1.073 17.111 ( -0.827 -1.653 4.904) 5.241 17.111 ( 0.826 1.653 4.904) 5.241 18.304 ( -0.000 -0.000 18.357) 18.357 18.578 ( -0.000 -0.000 -8.126) 8.126 18.796 ( -1.261 -2.522 -4.216) 5.073 18.796 ( 1.261 2.522 -4.216) 5.073 19.519 ( -0.871 -1.743 3.024) 3.597 19.519 ( 0.871 1.743 3.024) 3.597 20.995 ( -0.000 -0.000 1.861) 1.861 21.043 ( -0.000 -0.000 -2.532) 2.532 21.704 ( -1.125 -2.251 -2.081) 3.266 21.704 ( 1.125 2.251 -2.081) 3.266 27.714 ( -0.070 -0.140 1.063) 1.074 27.714 ( 0.070 0.140 1.063) 1.074 27.964 ( -1.817 -3.635 -2.476) 4.759 27.964 ( 1.817 3.635 -2.476) 4.759 28.538 ( -0.000 -0.000 24.693) 24.693 29.141 ( -0.000 -0.000 -32.215) 32.215 30.214 ( -0.897 -1.795 10.993) 11.175 30.214 ( 0.897 1.795 10.993) 11.175 30.475 ( -0.557 -1.114 1.628) 2.050 30.475 ( 0.557 1.114 1.628) 2.050 30.559 ( -0.000 -0.000 0.691) 0.691 30.575 ( -0.000 -0.000 -0.595) 0.595 30.933 ( -2.099 -4.197 -1.098) 4.820 30.933 ( 2.099 4.197 -1.098) 4.820 31.223 ( -0.259 -0.517 -8.991) 9.010 31.223 ( 0.259 0.517 -8.991) 9.010 33.360 ( -0.000 -0.000 33.342) 33.342 33.984 ( -0.000 -0.000 -25.429) 25.429 =================== 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 3/36450 10.0 1257.778 1257.778 1135.559 0.000 0.000 0.000 3/36450 20.0 115.167 115.167 161.481 0.000 0.000 0.000 3/36450 30.0 43.107 43.107 78.137 0.000 -0.000 0.000 3/36450 40.0 25.171 25.171 48.756 0.000 -0.000 0.000 3/36450 50.0 17.514 17.514 34.615 0.000 -0.000 0.000 3/36450 60.0 13.418 13.418 26.745 0.000 -0.000 0.000 3/36450 70.0 10.918 10.918 21.872 0.000 -0.000 0.000 3/36450 80.0 9.246 9.246 18.605 0.000 -0.000 0.000 3/36450 90.0 8.051 8.051 16.277 0.000 -0.000 0.000 3/36450 100.0 7.154 7.154 14.536 0.000 -0.000 0.000 3/36450 110.0 6.454 6.454 13.183 0.000 -0.000 0.000 3/36450 120.0 5.890 5.890 12.097 0.000 -0.000 0.000 3/36450 130.0 5.425 5.425 11.204 0.000 -0.000 0.000 3/36450 140.0 5.035 5.035 10.452 0.000 -0.000 0.000 3/36450 150.0 4.700 4.700 9.808 0.000 -0.000 0.000 3/36450 160.0 4.411 4.411 9.248 0.000 -0.000 0.000 3/36450 170.0 4.158 4.158 8.756 0.000 -0.000 0.000 3/36450 180.0 3.934 3.934 8.319 0.000 -0.000 0.000 3/36450 190.0 3.734 3.734 7.927 0.000 -0.000 0.000 3/36450 200.0 3.554 3.554 7.573 0.000 -0.000 0.000 3/36450 210.0 3.392 3.392 7.252 0.000 -0.000 0.000 3/36450 220.0 3.244 3.244 6.959 0.000 -0.000 0.000 3/36450 230.0 3.109 3.109 6.690 0.000 -0.000 0.000 3/36450 240.0 2.985 2.985 6.443 0.000 -0.000 0.000 3/36450 250.0 2.871 2.871 6.214 0.000 -0.000 0.000 3/36450 260.0 2.766 2.766 6.002 0.000 -0.000 0.000 3/36450 270.0 2.668 2.668 5.804 0.000 -0.000 0.000 3/36450 280.0 2.577 2.577 5.620 0.000 -0.000 0.000 3/36450 290.0 2.493 2.493 5.448 0.000 -0.000 0.000 3/36450 300.0 2.413 2.413 5.287 0.000 -0.000 0.000 3/36450 310.0 2.339 2.339 5.135 0.000 -0.000 0.000 3/36450 320.0 2.269 2.269 4.992 0.000 -0.000 0.000 3/36450 330.0 2.203 2.203 4.857 0.000 -0.000 0.000 3/36450 340.0 2.141 2.141 4.730 0.000 -0.000 0.000 3/36450 350.0 2.083 2.083 4.609 0.000 -0.000 0.000 3/36450 360.0 2.027 2.027 4.495 0.000 -0.000 0.000 3/36450 370.0 1.975 1.975 4.386 0.000 -0.000 0.000 3/36450 380.0 1.925 1.925 4.283 0.000 -0.000 0.000 3/36450 390.0 1.878 1.878 4.184 0.000 -0.000 0.000 3/36450 400.0 1.832 1.832 4.091 0.000 -0.000 0.000 3/36450 410.0 1.790 1.790 4.001 0.000 -0.000 0.000 3/36450 420.0 1.749 1.749 3.915 0.000 -0.000 0.000 3/36450 430.0 1.709 1.709 3.833 0.000 -0.000 0.000 3/36450 440.0 1.672 1.672 3.754 0.000 -0.000 0.000 3/36450 450.0 1.636 1.636 3.679 0.000 -0.000 0.000 3/36450 460.0 1.602 1.602 3.606 0.000 -0.000 0.000 3/36450 470.0 1.569 1.569 3.537 0.000 -0.000 0.000 3/36450 480.0 1.537 1.537 3.470 0.000 -0.000 0.000 3/36450 490.0 1.507 1.507 3.405 0.000 -0.000 0.000 3/36450 500.0 1.478 1.478 3.343 0.000 -0.000 0.000 3/36450 510.0 1.450 1.450 3.283 0.000 -0.000 0.000 3/36450 520.0 1.423 1.423 3.226 0.000 -0.000 0.000 3/36450 530.0 1.397 1.397 3.170 0.000 -0.000 0.000 3/36450 540.0 1.372 1.372 3.116 0.000 -0.000 0.000 3/36450 550.0 1.347 1.347 3.064 0.000 -0.000 0.000 3/36450 560.0 1.324 1.324 3.014 0.000 -0.000 0.000 3/36450 570.0 1.301 1.301 2.965 0.000 -0.000 0.000 3/36450 580.0 1.280 1.280 2.918 0.000 -0.000 0.000 3/36450 590.0 1.259 1.259 2.872 0.000 -0.000 0.000 3/36450 600.0 1.238 1.238 2.828 0.000 -0.000 0.000 3/36450 610.0 1.218 1.218 2.785 0.000 -0.000 0.000 3/36450 620.0 1.199 1.199 2.743 0.000 -0.000 0.000 3/36450 630.0 1.181 1.181 2.702 0.000 -0.000 0.000 3/36450 640.0 1.163 1.163 2.663 0.000 -0.000 0.000 3/36450 650.0 1.145 1.145 2.625 0.000 -0.000 0.000 3/36450 660.0 1.128 1.128 2.588 0.000 -0.000 0.000 3/36450 670.0 1.112 1.112 2.552 0.000 -0.000 0.000 3/36450 680.0 1.096 1.096 2.517 0.000 -0.000 0.000 3/36450 690.0 1.080 1.080 2.482 0.000 -0.000 0.000 3/36450 700.0 1.065 1.065 2.449 0.000 -0.000 0.000 3/36450 710.0 1.051 1.051 2.417 0.000 -0.000 0.000 3/36450 720.0 1.036 1.036 2.385 0.000 -0.000 0.000 3/36450 730.0 1.022 1.022 2.354 0.000 -0.000 0.000 3/36450 740.0 1.009 1.009 2.324 0.000 -0.000 0.000 3/36450 750.0 0.996 0.996 2.295 0.000 -0.000 0.000 3/36450 760.0 0.983 0.983 2.267 0.000 -0.000 0.000 3/36450 770.0 0.970 0.970 2.239 0.000 -0.000 0.000 3/36450 780.0 0.958 0.958 2.212 0.000 -0.000 0.000 3/36450 790.0 0.946 0.946 2.185 0.000 -0.000 0.000 3/36450 800.0 0.935 0.935 2.159 0.000 -0.000 0.000 3/36450 810.0 0.923 0.923 2.134 0.000 -0.000 0.000 3/36450 820.0 0.912 0.912 2.109 0.000 -0.000 0.000 3/36450 830.0 0.901 0.901 2.085 0.000 -0.000 0.000 3/36450 840.0 0.891 0.891 2.061 0.000 -0.000 0.000 3/36450 850.0 0.880 0.880 2.038 0.000 -0.000 0.000 3/36450 860.0 0.870 0.870 2.016 0.000 -0.000 0.000 3/36450 870.0 0.861 0.861 1.994 0.000 -0.000 0.000 3/36450 880.0 0.851 0.851 1.972 0.000 -0.000 0.000 3/36450 890.0 0.842 0.842 1.951 0.000 -0.000 0.000 3/36450 900.0 0.832 0.832 1.930 0.000 -0.000 0.000 3/36450 910.0 0.823 0.823 1.910 0.000 -0.000 0.000 3/36450 920.0 0.815 0.815 1.890 0.000 -0.000 0.000 3/36450 930.0 0.806 0.806 1.870 0.000 -0.000 0.000 3/36450 940.0 0.797 0.797 1.851 0.000 -0.000 0.000 3/36450 950.0 0.789 0.789 1.832 0.000 -0.000 0.000 3/36450 960.0 0.781 0.781 1.814 0.000 -0.000 0.000 3/36450 970.0 0.773 0.773 1.796 0.000 -0.000 0.000 3/36450 980.0 0.765 0.765 1.779 0.000 -0.000 0.000 3/36450 990.0 0.758 0.758 1.761 0.000 -0.000 0.000 3/36450 1000.0 0.750 0.750 1.744 0.000 -0.000 0.000 3/36450 Thermal conductivity related properties were written into "kappa-m995.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:56:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|