----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 04:09:18]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.251896329999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.665242630000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.410282570000000 Atomic positions (fractional): *1 S 0.66392554325875 0.07412125202087 0.55257848159765 32.065 2 S 0.16392554325875 0.42587874797913 0.94742151840235 32.065 3 S 0.83607445674125 0.92587874797913 0.05257848159765 32.065 4 S 0.33607445674125 0.57412125202087 0.44742151840235 32.065 5 S 0.33607445674125 0.92587874797913 0.44742151840235 32.065 6 S 0.83607445674125 0.57412125202087 0.05257848159765 32.065 7 S 0.16392554325875 0.07412125202087 0.94742151840235 32.065 8 S 0.66392554325875 0.42587874797913 0.55257848159765 32.065 *9 S 0.19171907150444 0.75000000000000 0.75258808201764 32.065 10 S 0.69171907150444 0.75000000000000 0.74741191798236 32.065 11 S 0.30828092849556 0.25000000000000 0.25258808201764 32.065 12 S 0.80828092849556 0.25000000000000 0.24741191798236 32.065 *13 S 0.99125104321938 0.75000000000000 0.41280730564355 32.065 14 S 0.00874895678062 0.25000000000000 0.58719269435645 32.065 15 S 0.50874895678062 0.25000000000000 0.91280730564355 32.065 16 S 0.49125104321938 0.75000000000000 0.08719269435645 32.065 *17 K 0.05797781095238 0.04496624563034 0.28910759369509 39.098 *18 K 0.63449424335241 0.75000000000000 0.42131285852647 39.098 19 K 0.36550575664759 0.25000000000000 0.57868714147353 39.098 20 K 0.86550575664759 0.25000000000000 0.92131285852647 39.098 21 K 0.94202218904762 0.95503375436966 0.71089240630491 39.098 22 K 0.44202218904762 0.54496624563034 0.78910759369509 39.098 23 K 0.55797781095238 0.04496624563034 0.21089240630491 39.098 24 K 0.05797781095238 0.45503375436966 0.28910759369509 39.098 25 K 0.94202218904762 0.54496624563034 0.71089240630491 39.098 26 K 0.55797781095238 0.45503375436966 0.21089240630491 39.098 27 K 0.44202218904762 0.95503375436966 0.78910759369509 39.098 28 K 0.13449424335241 0.75000000000000 0.07868714147353 39.098 *29 Ta 0.21535060186766 0.75000000000000 0.51238736035073 180.948 30 Ta 0.71535060186766 0.75000000000000 0.98761263964927 180.948 31 Ta 0.28464939813234 0.25000000000000 0.01238736035073 180.948 32 Ta 0.78464939813234 0.25000000000000 0.48761263964927 180.948 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.251896329999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.665242630000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.410282570000000 Atomic positions (fractional): *1 S 0.66392554325875 0.07412125202087 0.55257848159765 32.065 > 1 2 S 0.16392554325875 0.42587874797913 0.94742151840235 32.065 > 2 3 S 0.83607445674125 0.92587874797913 0.05257848159765 32.065 > 3 4 S 0.33607445674125 0.57412125202087 0.44742151840235 32.065 > 4 5 S 0.33607445674125 0.92587874797913 0.44742151840235 32.065 > 5 6 S 0.83607445674125 0.57412125202087 0.05257848159765 32.065 > 6 7 S 0.16392554325875 0.07412125202087 0.94742151840235 32.065 > 7 8 S 0.66392554325875 0.42587874797913 0.55257848159765 32.065 > 8 *9 S 0.19171907150444 0.75000000000000 0.75258808201764 32.065 > 9 10 S 0.69171907150444 0.75000000000000 0.74741191798236 32.065 > 10 11 S 0.30828092849556 0.25000000000000 0.25258808201764 32.065 > 11 12 S 0.80828092849556 0.25000000000000 0.24741191798236 32.065 > 12 *13 S 0.99125104321938 0.75000000000000 0.41280730564355 32.065 > 13 14 S 0.00874895678062 0.25000000000000 0.58719269435645 32.065 > 14 15 S 0.50874895678062 0.25000000000000 0.91280730564355 32.065 > 15 16 S 0.49125104321938 0.75000000000000 0.08719269435645 32.065 > 16 *17 K 0.05797781095238 0.04496624563034 0.28910759369509 39.098 > 17 *18 K 0.63449424335241 0.75000000000000 0.42131285852647 39.098 > 18 19 K 0.36550575664759 0.25000000000000 0.57868714147353 39.098 > 19 20 K 0.86550575664759 0.25000000000000 0.92131285852647 39.098 > 20 21 K 0.94202218904762 0.95503375436966 0.71089240630491 39.098 > 21 22 K 0.44202218904762 0.54496624563034 0.78910759369509 39.098 > 22 23 K 0.55797781095238 0.04496624563034 0.21089240630491 39.098 > 23 24 K 0.05797781095238 0.45503375436966 0.28910759369509 39.098 > 24 25 K 0.94202218904762 0.54496624563034 0.71089240630491 39.098 > 25 26 K 0.55797781095238 0.45503375436966 0.21089240630491 39.098 > 26 27 K 0.44202218904762 0.95503375436966 0.78910759369509 39.098 > 27 28 K 0.13449424335241 0.75000000000000 0.07868714147353 39.098 > 28 *29 Ta 0.21535060186766 0.75000000000000 0.51238736035073 180.948 > 29 30 Ta 0.71535060186766 0.75000000000000 0.98761263964927 180.948 > 30 31 Ta 0.28464939813234 0.25000000000000 0.01238736035073 180.948 > 31 32 Ta 0.78464939813234 0.25000000000000 0.48761263964927 180.948 > 32 -------------------------------- super cell -------------------------------- Lattice vectors: a 18.503792659999998 0.000000000000000 0.000000000000000 b 0.000000000000000 10.665242630000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.820565139999999 Atomic positions (fractional): *1 S 0.33196277162938 0.07412125202087 0.27628924079883 32.065 > 1 2 S 0.83196277162938 0.07412125202087 0.27628924079883 32.065 > 1 3 S 0.33196277162938 0.07412125202087 0.77628924079883 32.065 > 1 4 S 0.83196277162938 0.07412125202087 0.77628924079883 32.065 > 1 5 S 0.08196277162938 0.42587874797913 0.47371075920117 32.065 > 2 6 S 0.58196277162938 0.42587874797913 0.47371075920117 32.065 > 2 7 S 0.08196277162938 0.42587874797913 0.97371075920117 32.065 > 2 8 S 0.58196277162938 0.42587874797913 0.97371075920117 32.065 > 2 9 S 0.41803722837062 0.92587874797913 0.02628924079883 32.065 > 3 10 S 0.91803722837062 0.92587874797913 0.02628924079883 32.065 > 3 11 S 0.41803722837062 0.92587874797913 0.52628924079883 32.065 > 3 12 S 0.91803722837062 0.92587874797913 0.52628924079883 32.065 > 3 13 S 0.16803722837062 0.57412125202087 0.22371075920117 32.065 > 4 14 S 0.66803722837062 0.57412125202087 0.22371075920117 32.065 > 4 15 S 0.16803722837062 0.57412125202087 0.72371075920117 32.065 > 4 16 S 0.66803722837062 0.57412125202087 0.72371075920117 32.065 > 4 17 S 0.16803722837062 0.92587874797913 0.22371075920117 32.065 > 5 18 S 0.66803722837062 0.92587874797913 0.22371075920117 32.065 > 5 19 S 0.16803722837062 0.92587874797913 0.72371075920117 32.065 > 5 20 S 0.66803722837062 0.92587874797913 0.72371075920117 32.065 > 5 21 S 0.41803722837062 0.57412125202087 0.02628924079883 32.065 > 6 22 S 0.91803722837062 0.57412125202087 0.02628924079883 32.065 > 6 23 S 0.41803722837062 0.57412125202087 0.52628924079883 32.065 > 6 24 S 0.91803722837062 0.57412125202087 0.52628924079883 32.065 > 6 25 S 0.08196277162938 0.07412125202087 0.47371075920117 32.065 > 7 26 S 0.58196277162938 0.07412125202087 0.47371075920117 32.065 > 7 27 S 0.08196277162938 0.07412125202087 0.97371075920117 32.065 > 7 28 S 0.58196277162938 0.07412125202087 0.97371075920117 32.065 > 7 29 S 0.33196277162938 0.42587874797913 0.27628924079883 32.065 > 8 30 S 0.83196277162938 0.42587874797913 0.27628924079883 32.065 > 8 31 S 0.33196277162938 0.42587874797913 0.77628924079883 32.065 > 8 32 S 0.83196277162938 0.42587874797913 0.77628924079883 32.065 > 8 *33 S 0.09585953575222 0.75000000000000 0.37629404100882 32.065 > 9 34 S 0.59585953575222 0.75000000000000 0.37629404100882 32.065 > 9 35 S 0.09585953575222 0.75000000000000 0.87629404100882 32.065 > 9 36 S 0.59585953575222 0.75000000000000 0.87629404100882 32.065 > 9 37 S 0.34585953575222 0.75000000000000 0.37370595899118 32.065 > 10 38 S 0.84585953575222 0.75000000000000 0.37370595899118 32.065 > 10 39 S 0.34585953575222 0.75000000000000 0.87370595899118 32.065 > 10 40 S 0.84585953575222 0.75000000000000 0.87370595899118 32.065 > 10 41 S 0.15414046424778 0.25000000000000 0.12629404100882 32.065 > 11 42 S 0.65414046424778 0.25000000000000 0.12629404100882 32.065 > 11 43 S 0.15414046424778 0.25000000000000 0.62629404100882 32.065 > 11 44 S 0.65414046424778 0.25000000000000 0.62629404100882 32.065 > 11 45 S 0.40414046424778 0.25000000000000 0.12370595899118 32.065 > 12 46 S 0.90414046424778 0.25000000000000 0.12370595899118 32.065 > 12 47 S 0.40414046424778 0.25000000000000 0.62370595899118 32.065 > 12 48 S 0.90414046424778 0.25000000000000 0.62370595899118 32.065 > 12 *49 S 0.49562552160969 0.75000000000000 0.20640365282178 32.065 > 13 50 S 0.99562552160969 0.75000000000000 0.20640365282178 32.065 > 13 51 S 0.49562552160969 0.75000000000000 0.70640365282178 32.065 > 13 52 S 0.99562552160969 0.75000000000000 0.70640365282178 32.065 > 13 53 S 0.00437447839031 0.25000000000000 0.29359634717822 32.065 > 14 54 S 0.50437447839031 0.25000000000000 0.29359634717822 32.065 > 14 55 S 0.00437447839031 0.25000000000000 0.79359634717822 32.065 > 14 56 S 0.50437447839031 0.25000000000000 0.79359634717822 32.065 > 14 57 S 0.25437447839031 0.25000000000000 0.45640365282178 32.065 > 15 58 S 0.75437447839031 0.25000000000000 0.45640365282178 32.065 > 15 59 S 0.25437447839031 0.25000000000000 0.95640365282178 32.065 > 15 60 S 0.75437447839031 0.25000000000000 0.95640365282178 32.065 > 15 61 S 0.24562552160969 0.75000000000000 0.04359634717822 32.065 > 16 62 S 0.74562552160969 0.75000000000000 0.04359634717822 32.065 > 16 63 S 0.24562552160969 0.75000000000000 0.54359634717822 32.065 > 16 64 S 0.74562552160969 0.75000000000000 0.54359634717822 32.065 > 16 *65 K 0.02898890547619 0.04496624563034 0.14455379684754 39.098 > 17 66 K 0.52898890547619 0.04496624563034 0.14455379684754 39.098 > 17 67 K 0.02898890547619 0.04496624563034 0.64455379684754 39.098 > 17 68 K 0.52898890547619 0.04496624563034 0.64455379684754 39.098 > 17 *69 K 0.31724712167620 0.75000000000000 0.21065642926323 39.098 > 18 70 K 0.81724712167620 0.75000000000000 0.21065642926323 39.098 > 18 71 K 0.31724712167620 0.75000000000000 0.71065642926323 39.098 > 18 72 K 0.81724712167620 0.75000000000000 0.71065642926323 39.098 > 18 73 K 0.18275287832380 0.25000000000000 0.28934357073677 39.098 > 19 74 K 0.68275287832380 0.25000000000000 0.28934357073677 39.098 > 19 75 K 0.18275287832380 0.25000000000000 0.78934357073677 39.098 > 19 76 K 0.68275287832380 0.25000000000000 0.78934357073677 39.098 > 19 77 K 0.43275287832380 0.25000000000000 0.46065642926323 39.098 > 20 78 K 0.93275287832380 0.25000000000000 0.46065642926323 39.098 > 20 79 K 0.43275287832380 0.25000000000000 0.96065642926323 39.098 > 20 80 K 0.93275287832380 0.25000000000000 0.96065642926323 39.098 > 20 81 K 0.47101109452381 0.95503375436966 0.35544620315246 39.098 > 21 82 K 0.97101109452381 0.95503375436966 0.35544620315246 39.098 > 21 83 K 0.47101109452381 0.95503375436966 0.85544620315246 39.098 > 21 84 K 0.97101109452381 0.95503375436966 0.85544620315246 39.098 > 21 85 K 0.22101109452381 0.54496624563034 0.39455379684754 39.098 > 22 86 K 0.72101109452381 0.54496624563034 0.39455379684754 39.098 > 22 87 K 0.22101109452381 0.54496624563034 0.89455379684754 39.098 > 22 88 K 0.72101109452381 0.54496624563034 0.89455379684754 39.098 > 22 89 K 0.27898890547619 0.04496624563034 0.10544620315246 39.098 > 23 90 K 0.77898890547619 0.04496624563034 0.10544620315246 39.098 > 23 91 K 0.27898890547619 0.04496624563034 0.60544620315246 39.098 > 23 92 K 0.77898890547619 0.04496624563034 0.60544620315246 39.098 > 23 93 K 0.02898890547619 0.45503375436966 0.14455379684754 39.098 > 24 94 K 0.52898890547619 0.45503375436966 0.14455379684754 39.098 > 24 95 K 0.02898890547619 0.45503375436966 0.64455379684754 39.098 > 24 96 K 0.52898890547619 0.45503375436966 0.64455379684754 39.098 > 24 97 K 0.47101109452381 0.54496624563034 0.35544620315246 39.098 > 25 98 K 0.97101109452381 0.54496624563034 0.35544620315246 39.098 > 25 99 K 0.47101109452381 0.54496624563034 0.85544620315246 39.098 > 25 100 K 0.97101109452381 0.54496624563034 0.85544620315246 39.098 > 25 101 K 0.27898890547619 0.45503375436966 0.10544620315246 39.098 > 26 102 K 0.77898890547619 0.45503375436966 0.10544620315246 39.098 > 26 103 K 0.27898890547619 0.45503375436966 0.60544620315246 39.098 > 26 104 K 0.77898890547619 0.45503375436966 0.60544620315246 39.098 > 26 105 K 0.22101109452381 0.95503375436966 0.39455379684754 39.098 > 27 106 K 0.72101109452381 0.95503375436966 0.39455379684754 39.098 > 27 107 K 0.22101109452381 0.95503375436966 0.89455379684754 39.098 > 27 108 K 0.72101109452381 0.95503375436966 0.89455379684754 39.098 > 27 109 K 0.06724712167620 0.75000000000000 0.03934357073677 39.098 > 28 110 K 0.56724712167620 0.75000000000000 0.03934357073677 39.098 > 28 111 K 0.06724712167620 0.75000000000000 0.53934357073677 39.098 > 28 112 K 0.56724712167620 0.75000000000000 0.53934357073677 39.098 > 28 *113 Ta 0.10767530093383 0.75000000000000 0.25619368017537 180.948 > 29 114 Ta 0.60767530093383 0.75000000000000 0.25619368017537 180.948 > 29 115 Ta 0.10767530093383 0.75000000000000 0.75619368017537 180.948 > 29 116 Ta 0.60767530093383 0.75000000000000 0.75619368017537 180.948 > 29 117 Ta 0.35767530093383 0.75000000000000 0.49380631982463 180.948 > 30 118 Ta 0.85767530093383 0.75000000000000 0.49380631982463 180.948 > 30 119 Ta 0.35767530093383 0.75000000000000 0.99380631982463 180.948 > 30 120 Ta 0.85767530093383 0.75000000000000 0.99380631982463 180.948 > 30 121 Ta 0.14232469906617 0.25000000000000 0.00619368017537 180.948 > 31 122 Ta 0.64232469906617 0.25000000000000 0.00619368017537 180.948 > 31 123 Ta 0.14232469906617 0.25000000000000 0.50619368017537 180.948 > 31 124 Ta 0.64232469906617 0.25000000000000 0.50619368017537 180.948 > 31 125 Ta 0.39232469906617 0.25000000000000 0.24380631982463 180.948 > 32 126 Ta 0.89232469906617 0.25000000000000 0.24380631982463 180.948 > 32 127 Ta 0.39232469906617 0.25000000000000 0.74380631982463 180.948 > 32 128 Ta 0.89232469906617 0.25000000000000 0.74380631982463 180.948 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7622445 0.0000000 0.0000000 0.0000000 3.8481215 0.0000000 0.0000000 0.0000000 3.7003757 -------------------------- Born effective charges -------------------------- 1 S -1.3007784 -0.6723284 0.2655615 -0.9433906 -2.2430117 0.5055765 0.2750422 0.6008516 -0.9457473 2 S -1.3007784 0.6723284 -0.2655615 0.9433906 -2.2430117 0.5055765 -0.2750422 0.6008516 -0.9457473 3 S -1.3007784 -0.6723284 -0.2655615 -0.9433906 -2.2430117 -0.5055765 -0.2750422 -0.6008516 -0.9457473 4 S -1.3007784 0.6723284 0.2655615 0.9433906 -2.2430117 -0.5055765 0.2750422 -0.6008516 -0.9457473 5 S -1.3007784 -0.6723284 0.2655615 -0.9433906 -2.2430117 0.5055765 0.2750422 0.6008516 -0.9457473 6 S -1.3007784 0.6723284 -0.2655615 0.9433906 -2.2430117 0.5055765 -0.2750422 0.6008516 -0.9457473 7 S -1.3007784 -0.6723284 -0.2655615 -0.9433906 -2.2430117 -0.5055765 -0.2750422 -0.6008516 -0.9457473 8 S -1.3007784 0.6723284 0.2655615 0.9433906 -2.2430117 -0.5055765 0.2750422 -0.6008516 -0.9457473 9 S -0.8643394 0.0000000 0.1864003 0.0000000 -0.7822657 0.0000000 0.1790860 0.0000000 -2.7999056 10 S -0.8643394 0.0000000 -0.1864003 0.0000000 -0.7822657 0.0000000 -0.1790860 0.0000000 -2.7999056 11 S -0.8643394 0.0000000 -0.1864003 0.0000000 -0.7822657 0.0000000 -0.1790860 0.0000000 -2.7999056 12 S -0.8643394 0.0000000 0.1864003 0.0000000 -0.7822657 0.0000000 0.1790860 0.0000000 -2.7999056 13 S -2.4045283 0.0000000 -0.7192975 0.0000000 -0.7922741 0.0000000 -0.5283678 0.0000000 -1.1226626 14 S -2.4045283 0.0000000 -0.7192975 0.0000000 -0.7922741 0.0000000 -0.5283678 0.0000000 -1.1226626 15 S -2.4045283 0.0000000 0.7192975 0.0000000 -0.7922741 0.0000000 0.5283678 0.0000000 -1.1226626 16 S -2.4045283 0.0000000 0.7192975 0.0000000 -0.7922741 0.0000000 0.5283678 0.0000000 -1.1226626 17 K 1.1249779 -0.2241859 -0.0468833 -0.0379348 1.2434931 -0.0720668 -0.1395878 -0.1000692 1.0750525 18 K 1.4766670 0.0000000 -0.0150458 0.0000000 1.1496039 0.0000000 0.1010627 0.0000000 1.4804310 19 K 1.4766670 0.0000000 -0.0150458 0.0000000 1.1496039 0.0000000 0.1010627 0.0000000 1.4804310 20 K 1.4766670 0.0000000 0.0150458 0.0000000 1.1496039 0.0000000 -0.1010627 0.0000000 1.4804310 21 K 1.1249779 -0.2241859 -0.0468833 -0.0379348 1.2434931 -0.0720668 -0.1395878 -0.1000692 1.0750525 22 K 1.1249779 0.2241859 0.0468833 0.0379348 1.2434931 -0.0720668 0.1395878 -0.1000692 1.0750525 23 K 1.1249779 -0.2241859 0.0468833 -0.0379348 1.2434931 0.0720668 0.1395878 0.1000692 1.0750525 24 K 1.1249779 0.2241859 -0.0468833 0.0379348 1.2434931 0.0720668 -0.1395878 0.1000692 1.0750525 25 K 1.1249779 0.2241859 -0.0468833 0.0379348 1.2434931 0.0720668 -0.1395878 0.1000692 1.0750525 26 K 1.1249779 0.2241859 0.0468833 0.0379348 1.2434931 -0.0720668 0.1395878 -0.1000692 1.0750525 27 K 1.1249779 -0.2241859 0.0468833 -0.0379348 1.2434931 0.0720668 0.1395878 0.1000692 1.0750525 28 K 1.4766670 0.0000000 0.0150458 0.0000000 1.1496039 0.0000000 -0.1010627 0.0000000 1.4804310 29 Ta 2.1438016 0.0000000 0.0341896 0.0000000 2.4239730 0.0000000 -0.1172655 0.0000000 2.1835267 30 Ta 2.1438016 0.0000000 -0.0341896 0.0000000 2.4239730 0.0000000 0.1172655 0.0000000 2.1835267 31 Ta 2.1438016 0.0000000 -0.0341896 0.0000000 2.4239730 0.0000000 0.1172655 0.0000000 2.1835267 32 Ta 2.1438016 0.0000000 0.0341896 0.0000000 2.4239730 0.0000000 -0.1172655 0.0000000 2.1835267 ---------------------------------------------------------------------------- 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: 384/384 Permutation basis: 18816/18816 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2464 Number of blocks in projector: 2464 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 640 Use submatrix version of eigh solver. (1) Block: 500 / 640 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 23 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 640 / 640 (1) 131 eigenvectors found. (1) Complementary block size: 21 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 352 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 352 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 352 Use standard eigh solver. Tree of FC basis block matrices: - (2464, 2426), data: False |-- (352, 346), data: True |-- (352, 346), data: True |-- (352, 346), data: True |-- (384, 380), data: True |-- (384, 380), data: True |-- (640, 628), data: False |-- (640, 9), data: (640, 21) @ (21, 9) |-- (140, 131), data: True |-- (500, 488), data: False |-- (500, 11), data: (500, 23) @ (23, 11) |-- (250, 239), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 480 - Time: 1.592 Solver_block: 200 / 480 - Time: 1.712 Solver_block: 300 / 480 - Time: 0.730 Solver_block: 400 / 480 - Time: 0.732 Solver_block: 480 / 480 - Time: 1.037 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.216 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xz) 0.00000000 (xz) Permutation basis: 384/384 Permutation basis: 18816/18816 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2464 Number of blocks in projector: 2464 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 640 Use submatrix version of eigh solver. (1) Block: 500 / 640 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 23 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 640 / 640 (1) 131 eigenvectors found. (1) Complementary block size: 21 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 352 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 352 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 352 Use standard eigh solver. Tree of FC basis block matrices: - (2464, 2426), data: False |-- (352, 346), data: True |-- (352, 346), data: True |-- (352, 346), data: True |-- (384, 380), data: True |-- (384, 380), data: True |-- (640, 628), data: False |-- (640, 9), data: (640, 21) @ (21, 9) |-- (140, 131), data: True |-- (500, 488), data: False |-- (500, 11), data: (500, 23) @ (23, 11) |-- (250, 239), data: True |-- (250, 238), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xz) 0.00000000 (xz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 04:09:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:09:55]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.251896329999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.665242630000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.410282570000000 Atomic positions (fractional): 1 S 0.66392554325875 0.07412125202087 0.55257848159765 32.065 2 S 0.16392554325875 0.42587874797913 0.94742151840235 32.065 3 S 0.83607445674125 0.92587874797913 0.05257848159765 32.065 4 S 0.33607445674125 0.57412125202087 0.44742151840235 32.065 5 S 0.33607445674125 0.92587874797913 0.44742151840235 32.065 6 S 0.83607445674125 0.57412125202087 0.05257848159765 32.065 7 S 0.16392554325875 0.07412125202087 0.94742151840235 32.065 8 S 0.66392554325875 0.42587874797913 0.55257848159765 32.065 9 S 0.19171907150444 0.75000000000000 0.75258808201764 32.065 10 S 0.69171907150444 0.75000000000000 0.74741191798236 32.065 11 S 0.30828092849556 0.25000000000000 0.25258808201764 32.065 12 S 0.80828092849556 0.25000000000000 0.24741191798236 32.065 13 S 0.99125104321938 0.75000000000000 0.41280730564355 32.065 14 S 0.00874895678062 0.25000000000000 0.58719269435645 32.065 15 S 0.50874895678062 0.25000000000000 0.91280730564355 32.065 16 S 0.49125104321938 0.75000000000000 0.08719269435645 32.065 17 K 0.05797781095238 0.04496624563034 0.28910759369509 39.098 18 K 0.63449424335241 0.75000000000000 0.42131285852647 39.098 19 K 0.36550575664759 0.25000000000000 0.57868714147353 39.098 20 K 0.86550575664759 0.25000000000000 0.92131285852647 39.098 21 K 0.94202218904762 0.95503375436966 0.71089240630491 39.098 22 K 0.44202218904762 0.54496624563034 0.78910759369509 39.098 23 K 0.55797781095238 0.04496624563034 0.21089240630491 39.098 24 K 0.05797781095238 0.45503375436966 0.28910759369509 39.098 25 K 0.94202218904762 0.54496624563034 0.71089240630491 39.098 26 K 0.55797781095238 0.45503375436966 0.21089240630491 39.098 27 K 0.44202218904762 0.95503375436966 0.78910759369509 39.098 28 K 0.13449424335241 0.75000000000000 0.07868714147353 39.098 29 Ta 0.21535060186766 0.75000000000000 0.51238736035073 180.948 30 Ta 0.71535060186766 0.75000000000000 0.98761263964927 180.948 31 Ta 0.28464939813234 0.25000000000000 0.01238736035073 180.948 32 Ta 0.78464939813234 0.25000000000000 0.48761263964927 180.948 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.503792659999998 0.000000000000000 0.000000000000000 b 0.000000000000000 10.665242630000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.820565139999999 Atomic positions (fractional): 1 S 0.33196277162938 0.07412125202087 0.27628924079883 32.065 > 1 2 S 0.83196277162938 0.07412125202087 0.27628924079883 32.065 > 1 3 S 0.33196277162938 0.07412125202087 0.77628924079883 32.065 > 1 4 S 0.83196277162938 0.07412125202087 0.77628924079883 32.065 > 1 5 S 0.08196277162938 0.42587874797913 0.47371075920117 32.065 > 5 6 S 0.58196277162938 0.42587874797913 0.47371075920117 32.065 > 5 7 S 0.08196277162938 0.42587874797913 0.97371075920117 32.065 > 5 8 S 0.58196277162938 0.42587874797913 0.97371075920117 32.065 > 5 9 S 0.41803722837062 0.92587874797913 0.02628924079883 32.065 > 9 10 S 0.91803722837062 0.92587874797913 0.02628924079883 32.065 > 9 11 S 0.41803722837062 0.92587874797913 0.52628924079883 32.065 > 9 12 S 0.91803722837062 0.92587874797913 0.52628924079883 32.065 > 9 13 S 0.16803722837062 0.57412125202087 0.22371075920117 32.065 > 13 14 S 0.66803722837062 0.57412125202087 0.22371075920117 32.065 > 13 15 S 0.16803722837062 0.57412125202087 0.72371075920117 32.065 > 13 16 S 0.66803722837062 0.57412125202087 0.72371075920117 32.065 > 13 17 S 0.16803722837062 0.92587874797913 0.22371075920117 32.065 > 17 18 S 0.66803722837062 0.92587874797913 0.22371075920117 32.065 > 17 19 S 0.16803722837062 0.92587874797913 0.72371075920117 32.065 > 17 20 S 0.66803722837062 0.92587874797913 0.72371075920117 32.065 > 17 21 S 0.41803722837062 0.57412125202087 0.02628924079883 32.065 > 21 22 S 0.91803722837062 0.57412125202087 0.02628924079883 32.065 > 21 23 S 0.41803722837062 0.57412125202087 0.52628924079883 32.065 > 21 24 S 0.91803722837062 0.57412125202087 0.52628924079883 32.065 > 21 25 S 0.08196277162938 0.07412125202087 0.47371075920117 32.065 > 25 26 S 0.58196277162938 0.07412125202087 0.47371075920117 32.065 > 25 27 S 0.08196277162938 0.07412125202087 0.97371075920117 32.065 > 25 28 S 0.58196277162938 0.07412125202087 0.97371075920117 32.065 > 25 29 S 0.33196277162938 0.42587874797913 0.27628924079883 32.065 > 29 30 S 0.83196277162938 0.42587874797913 0.27628924079883 32.065 > 29 31 S 0.33196277162938 0.42587874797913 0.77628924079883 32.065 > 29 32 S 0.83196277162938 0.42587874797913 0.77628924079883 32.065 > 29 33 S 0.09585953575222 0.75000000000000 0.37629404100882 32.065 > 33 34 S 0.59585953575222 0.75000000000000 0.37629404100882 32.065 > 33 35 S 0.09585953575222 0.75000000000000 0.87629404100882 32.065 > 33 36 S 0.59585953575222 0.75000000000000 0.87629404100882 32.065 > 33 37 S 0.34585953575222 0.75000000000000 0.37370595899118 32.065 > 37 38 S 0.84585953575222 0.75000000000000 0.37370595899118 32.065 > 37 39 S 0.34585953575222 0.75000000000000 0.87370595899118 32.065 > 37 40 S 0.84585953575222 0.75000000000000 0.87370595899118 32.065 > 37 41 S 0.15414046424778 0.25000000000000 0.12629404100882 32.065 > 41 42 S 0.65414046424778 0.25000000000000 0.12629404100882 32.065 > 41 43 S 0.15414046424778 0.25000000000000 0.62629404100882 32.065 > 41 44 S 0.65414046424778 0.25000000000000 0.62629404100882 32.065 > 41 45 S 0.40414046424778 0.25000000000000 0.12370595899118 32.065 > 45 46 S 0.90414046424778 0.25000000000000 0.12370595899118 32.065 > 45 47 S 0.40414046424778 0.25000000000000 0.62370595899118 32.065 > 45 48 S 0.90414046424778 0.25000000000000 0.62370595899118 32.065 > 45 49 S 0.49562552160969 0.75000000000000 0.20640365282178 32.065 > 49 50 S 0.99562552160969 0.75000000000000 0.20640365282178 32.065 > 49 51 S 0.49562552160969 0.75000000000000 0.70640365282178 32.065 > 49 52 S 0.99562552160969 0.75000000000000 0.70640365282178 32.065 > 49 53 S 0.00437447839031 0.25000000000000 0.29359634717822 32.065 > 53 54 S 0.50437447839031 0.25000000000000 0.29359634717822 32.065 > 53 55 S 0.00437447839031 0.25000000000000 0.79359634717822 32.065 > 53 56 S 0.50437447839031 0.25000000000000 0.79359634717822 32.065 > 53 57 S 0.25437447839031 0.25000000000000 0.45640365282178 32.065 > 57 58 S 0.75437447839031 0.25000000000000 0.45640365282178 32.065 > 57 59 S 0.25437447839031 0.25000000000000 0.95640365282178 32.065 > 57 60 S 0.75437447839031 0.25000000000000 0.95640365282178 32.065 > 57 61 S 0.24562552160969 0.75000000000000 0.04359634717822 32.065 > 61 62 S 0.74562552160969 0.75000000000000 0.04359634717822 32.065 > 61 63 S 0.24562552160969 0.75000000000000 0.54359634717822 32.065 > 61 64 S 0.74562552160969 0.75000000000000 0.54359634717822 32.065 > 61 65 K 0.02898890547619 0.04496624563034 0.14455379684754 39.098 > 65 66 K 0.52898890547619 0.04496624563034 0.14455379684754 39.098 > 65 67 K 0.02898890547619 0.04496624563034 0.64455379684754 39.098 > 65 68 K 0.52898890547619 0.04496624563034 0.64455379684754 39.098 > 65 69 K 0.31724712167620 0.75000000000000 0.21065642926323 39.098 > 69 70 K 0.81724712167620 0.75000000000000 0.21065642926323 39.098 > 69 71 K 0.31724712167620 0.75000000000000 0.71065642926323 39.098 > 69 72 K 0.81724712167620 0.75000000000000 0.71065642926323 39.098 > 69 73 K 0.18275287832380 0.25000000000000 0.28934357073677 39.098 > 73 74 K 0.68275287832380 0.25000000000000 0.28934357073677 39.098 > 73 75 K 0.18275287832380 0.25000000000000 0.78934357073677 39.098 > 73 76 K 0.68275287832380 0.25000000000000 0.78934357073677 39.098 > 73 77 K 0.43275287832380 0.25000000000000 0.46065642926323 39.098 > 77 78 K 0.93275287832380 0.25000000000000 0.46065642926323 39.098 > 77 79 K 0.43275287832380 0.25000000000000 0.96065642926323 39.098 > 77 80 K 0.93275287832380 0.25000000000000 0.96065642926323 39.098 > 77 81 K 0.47101109452381 0.95503375436966 0.35544620315246 39.098 > 81 82 K 0.97101109452381 0.95503375436966 0.35544620315246 39.098 > 81 83 K 0.47101109452381 0.95503375436966 0.85544620315246 39.098 > 81 84 K 0.97101109452381 0.95503375436966 0.85544620315246 39.098 > 81 85 K 0.22101109452381 0.54496624563034 0.39455379684754 39.098 > 85 86 K 0.72101109452381 0.54496624563034 0.39455379684754 39.098 > 85 87 K 0.22101109452381 0.54496624563034 0.89455379684754 39.098 > 85 88 K 0.72101109452381 0.54496624563034 0.89455379684754 39.098 > 85 89 K 0.27898890547619 0.04496624563034 0.10544620315246 39.098 > 89 90 K 0.77898890547619 0.04496624563034 0.10544620315246 39.098 > 89 91 K 0.27898890547619 0.04496624563034 0.60544620315246 39.098 > 89 92 K 0.77898890547619 0.04496624563034 0.60544620315246 39.098 > 89 93 K 0.02898890547619 0.45503375436966 0.14455379684754 39.098 > 93 94 K 0.52898890547619 0.45503375436966 0.14455379684754 39.098 > 93 95 K 0.02898890547619 0.45503375436966 0.64455379684754 39.098 > 93 96 K 0.52898890547619 0.45503375436966 0.64455379684754 39.098 > 93 97 K 0.47101109452381 0.54496624563034 0.35544620315246 39.098 > 97 98 K 0.97101109452381 0.54496624563034 0.35544620315246 39.098 > 97 99 K 0.47101109452381 0.54496624563034 0.85544620315246 39.098 > 97 100 K 0.97101109452381 0.54496624563034 0.85544620315246 39.098 > 97 101 K 0.27898890547619 0.45503375436966 0.10544620315246 39.098 > 101 102 K 0.77898890547619 0.45503375436966 0.10544620315246 39.098 > 101 103 K 0.27898890547619 0.45503375436966 0.60544620315246 39.098 > 101 104 K 0.77898890547619 0.45503375436966 0.60544620315246 39.098 > 101 105 K 0.22101109452381 0.95503375436966 0.39455379684754 39.098 > 105 106 K 0.72101109452381 0.95503375436966 0.39455379684754 39.098 > 105 107 K 0.22101109452381 0.95503375436966 0.89455379684754 39.098 > 105 108 K 0.72101109452381 0.95503375436966 0.89455379684754 39.098 > 105 109 K 0.06724712167620 0.75000000000000 0.03934357073677 39.098 > 109 110 K 0.56724712167620 0.75000000000000 0.03934357073677 39.098 > 109 111 K 0.06724712167620 0.75000000000000 0.53934357073677 39.098 > 109 112 K 0.56724712167620 0.75000000000000 0.53934357073677 39.098 > 109 113 Ta 0.10767530093383 0.75000000000000 0.25619368017537 180.948 > 113 114 Ta 0.60767530093383 0.75000000000000 0.25619368017537 180.948 > 113 115 Ta 0.10767530093383 0.75000000000000 0.75619368017537 180.948 > 113 116 Ta 0.60767530093383 0.75000000000000 0.75619368017537 180.948 > 113 117 Ta 0.35767530093383 0.75000000000000 0.49380631982463 180.948 > 117 118 Ta 0.85767530093383 0.75000000000000 0.49380631982463 180.948 > 117 119 Ta 0.35767530093383 0.75000000000000 0.99380631982463 180.948 > 117 120 Ta 0.85767530093383 0.75000000000000 0.99380631982463 180.948 > 117 121 Ta 0.14232469906617 0.25000000000000 0.00619368017537 180.948 > 121 122 Ta 0.64232469906617 0.25000000000000 0.00619368017537 180.948 > 121 123 Ta 0.14232469906617 0.25000000000000 0.50619368017537 180.948 > 121 124 Ta 0.64232469906617 0.25000000000000 0.50619368017537 180.948 > 121 125 Ta 0.39232469906617 0.25000000000000 0.24380631982463 180.948 > 125 126 Ta 0.89232469906617 0.25000000000000 0.24380631982463 180.948 > 125 127 Ta 0.39232469906617 0.25000000000000 0.74380631982463 180.948 > 125 128 Ta 0.89232469906617 0.25000000000000 0.74380631982463 180.948 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7622445 0.0000000 0.0000000 0.0000000 3.8481215 0.0000000 0.0000000 0.0000000 3.7003757 -------------------------- Born effective charges -------------------------- 1 S -1.3007784 -0.6723284 0.2655615 -0.9433906 -2.2430117 0.5055765 0.2750422 0.6008516 -0.9457473 2 S -1.3007784 0.6723284 -0.2655615 0.9433906 -2.2430117 0.5055765 -0.2750422 0.6008516 -0.9457473 3 S -1.3007784 -0.6723284 -0.2655615 -0.9433906 -2.2430117 -0.5055765 -0.2750422 -0.6008516 -0.9457473 4 S -1.3007784 0.6723284 0.2655615 0.9433906 -2.2430117 -0.5055765 0.2750422 -0.6008516 -0.9457473 5 S -1.3007784 -0.6723284 0.2655615 -0.9433906 -2.2430117 0.5055765 0.2750422 0.6008516 -0.9457473 6 S -1.3007784 0.6723284 -0.2655615 0.9433906 -2.2430117 0.5055765 -0.2750422 0.6008516 -0.9457473 7 S -1.3007784 -0.6723284 -0.2655615 -0.9433906 -2.2430117 -0.5055765 -0.2750422 -0.6008516 -0.9457473 8 S -1.3007784 0.6723284 0.2655615 0.9433906 -2.2430117 -0.5055765 0.2750422 -0.6008516 -0.9457473 9 S -0.8643394 0.0000000 0.1864003 0.0000000 -0.7822657 0.0000000 0.1790860 0.0000000 -2.7999056 10 S -0.8643394 0.0000000 -0.1864003 0.0000000 -0.7822657 0.0000000 -0.1790860 0.0000000 -2.7999056 11 S -0.8643394 0.0000000 -0.1864003 0.0000000 -0.7822657 0.0000000 -0.1790860 0.0000000 -2.7999056 12 S -0.8643394 0.0000000 0.1864003 0.0000000 -0.7822657 0.0000000 0.1790860 0.0000000 -2.7999056 13 S -2.4045283 0.0000000 -0.7192975 0.0000000 -0.7922741 0.0000000 -0.5283678 0.0000000 -1.1226626 14 S -2.4045283 0.0000000 -0.7192975 0.0000000 -0.7922741 0.0000000 -0.5283678 0.0000000 -1.1226626 15 S -2.4045283 0.0000000 0.7192975 0.0000000 -0.7922741 0.0000000 0.5283678 0.0000000 -1.1226626 16 S -2.4045283 0.0000000 0.7192975 0.0000000 -0.7922741 0.0000000 0.5283678 0.0000000 -1.1226626 17 K 1.1249779 -0.2241859 -0.0468833 -0.0379348 1.2434931 -0.0720668 -0.1395878 -0.1000692 1.0750525 18 K 1.4766670 0.0000000 -0.0150458 0.0000000 1.1496039 0.0000000 0.1010627 0.0000000 1.4804310 19 K 1.4766670 0.0000000 -0.0150458 0.0000000 1.1496039 0.0000000 0.1010627 0.0000000 1.4804310 20 K 1.4766670 0.0000000 0.0150458 0.0000000 1.1496039 0.0000000 -0.1010627 0.0000000 1.4804310 21 K 1.1249779 -0.2241859 -0.0468833 -0.0379348 1.2434931 -0.0720668 -0.1395878 -0.1000692 1.0750525 22 K 1.1249779 0.2241859 0.0468833 0.0379348 1.2434931 -0.0720668 0.1395878 -0.1000692 1.0750525 23 K 1.1249779 -0.2241859 0.0468833 -0.0379348 1.2434931 0.0720668 0.1395878 0.1000692 1.0750525 24 K 1.1249779 0.2241859 -0.0468833 0.0379348 1.2434931 0.0720668 -0.1395878 0.1000692 1.0750525 25 K 1.1249779 0.2241859 -0.0468833 0.0379348 1.2434931 0.0720668 -0.1395878 0.1000692 1.0750525 26 K 1.1249779 0.2241859 0.0468833 0.0379348 1.2434931 -0.0720668 0.1395878 -0.1000692 1.0750525 27 K 1.1249779 -0.2241859 0.0468833 -0.0379348 1.2434931 0.0720668 0.1395878 0.1000692 1.0750525 28 K 1.4766670 0.0000000 0.0150458 0.0000000 1.1496039 0.0000000 -0.1010627 0.0000000 1.4804310 29 Ta 2.1438016 0.0000000 0.0341896 0.0000000 2.4239730 0.0000000 -0.1172655 0.0000000 2.1835267 30 Ta 2.1438016 0.0000000 -0.0341896 0.0000000 2.4239730 0.0000000 0.1172655 0.0000000 2.1835267 31 Ta 2.1438016 0.0000000 -0.0341896 0.0000000 2.4239730 0.0000000 0.1172655 0.0000000 2.1835267 32 Ta 2.1438016 0.0000000 0.0341896 0.0000000 2.4239730 0.0000000 -0.1172655 0.0000000 2.1835267 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 69, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 113, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (zzz) -0.00000001 (zzz) -0.00000001 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yz) -0.00000000 (yz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:10:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:10:27]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.251896329999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.665242630000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.410282570000000 Atomic positions (fractional): 1 S 0.66392554325875 0.07412125202087 0.55257848159765 32.065 2 S 0.16392554325875 0.42587874797913 0.94742151840235 32.065 3 S 0.83607445674125 0.92587874797913 0.05257848159765 32.065 4 S 0.33607445674125 0.57412125202087 0.44742151840235 32.065 5 S 0.33607445674125 0.92587874797913 0.44742151840235 32.065 6 S 0.83607445674125 0.57412125202087 0.05257848159765 32.065 7 S 0.16392554325875 0.07412125202087 0.94742151840235 32.065 8 S 0.66392554325875 0.42587874797913 0.55257848159765 32.065 9 S 0.19171907150444 0.75000000000000 0.75258808201764 32.065 10 S 0.69171907150444 0.75000000000000 0.74741191798236 32.065 11 S 0.30828092849556 0.25000000000000 0.25258808201764 32.065 12 S 0.80828092849556 0.25000000000000 0.24741191798236 32.065 13 S 0.99125104321938 0.75000000000000 0.41280730564355 32.065 14 S 0.00874895678062 0.25000000000000 0.58719269435645 32.065 15 S 0.50874895678062 0.25000000000000 0.91280730564355 32.065 16 S 0.49125104321938 0.75000000000000 0.08719269435645 32.065 17 K 0.05797781095238 0.04496624563034 0.28910759369509 39.098 18 K 0.63449424335241 0.75000000000000 0.42131285852647 39.098 19 K 0.36550575664759 0.25000000000000 0.57868714147353 39.098 20 K 0.86550575664759 0.25000000000000 0.92131285852647 39.098 21 K 0.94202218904762 0.95503375436966 0.71089240630491 39.098 22 K 0.44202218904762 0.54496624563034 0.78910759369509 39.098 23 K 0.55797781095238 0.04496624563034 0.21089240630491 39.098 24 K 0.05797781095238 0.45503375436966 0.28910759369509 39.098 25 K 0.94202218904762 0.54496624563034 0.71089240630491 39.098 26 K 0.55797781095238 0.45503375436966 0.21089240630491 39.098 27 K 0.44202218904762 0.95503375436966 0.78910759369509 39.098 28 K 0.13449424335241 0.75000000000000 0.07868714147353 39.098 29 Ta 0.21535060186766 0.75000000000000 0.51238736035073 180.948 30 Ta 0.71535060186766 0.75000000000000 0.98761263964927 180.948 31 Ta 0.28464939813234 0.25000000000000 0.01238736035073 180.948 32 Ta 0.78464939813234 0.25000000000000 0.48761263964927 180.948 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.503792659999998 0.000000000000000 0.000000000000000 b 0.000000000000000 10.665242630000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.820565139999999 Atomic positions (fractional): 1 S 0.33196277162938 0.07412125202087 0.27628924079883 32.065 > 1 2 S 0.83196277162938 0.07412125202087 0.27628924079883 32.065 > 1 3 S 0.33196277162938 0.07412125202087 0.77628924079883 32.065 > 1 4 S 0.83196277162938 0.07412125202087 0.77628924079883 32.065 > 1 5 S 0.08196277162938 0.42587874797913 0.47371075920117 32.065 > 5 6 S 0.58196277162938 0.42587874797913 0.47371075920117 32.065 > 5 7 S 0.08196277162938 0.42587874797913 0.97371075920117 32.065 > 5 8 S 0.58196277162938 0.42587874797913 0.97371075920117 32.065 > 5 9 S 0.41803722837062 0.92587874797913 0.02628924079883 32.065 > 9 10 S 0.91803722837062 0.92587874797913 0.02628924079883 32.065 > 9 11 S 0.41803722837062 0.92587874797913 0.52628924079883 32.065 > 9 12 S 0.91803722837062 0.92587874797913 0.52628924079883 32.065 > 9 13 S 0.16803722837062 0.57412125202087 0.22371075920117 32.065 > 13 14 S 0.66803722837062 0.57412125202087 0.22371075920117 32.065 > 13 15 S 0.16803722837062 0.57412125202087 0.72371075920117 32.065 > 13 16 S 0.66803722837062 0.57412125202087 0.72371075920117 32.065 > 13 17 S 0.16803722837062 0.92587874797913 0.22371075920117 32.065 > 17 18 S 0.66803722837062 0.92587874797913 0.22371075920117 32.065 > 17 19 S 0.16803722837062 0.92587874797913 0.72371075920117 32.065 > 17 20 S 0.66803722837062 0.92587874797913 0.72371075920117 32.065 > 17 21 S 0.41803722837062 0.57412125202087 0.02628924079883 32.065 > 21 22 S 0.91803722837062 0.57412125202087 0.02628924079883 32.065 > 21 23 S 0.41803722837062 0.57412125202087 0.52628924079883 32.065 > 21 24 S 0.91803722837062 0.57412125202087 0.52628924079883 32.065 > 21 25 S 0.08196277162938 0.07412125202087 0.47371075920117 32.065 > 25 26 S 0.58196277162938 0.07412125202087 0.47371075920117 32.065 > 25 27 S 0.08196277162938 0.07412125202087 0.97371075920117 32.065 > 25 28 S 0.58196277162938 0.07412125202087 0.97371075920117 32.065 > 25 29 S 0.33196277162938 0.42587874797913 0.27628924079883 32.065 > 29 30 S 0.83196277162938 0.42587874797913 0.27628924079883 32.065 > 29 31 S 0.33196277162938 0.42587874797913 0.77628924079883 32.065 > 29 32 S 0.83196277162938 0.42587874797913 0.77628924079883 32.065 > 29 33 S 0.09585953575222 0.75000000000000 0.37629404100882 32.065 > 33 34 S 0.59585953575222 0.75000000000000 0.37629404100882 32.065 > 33 35 S 0.09585953575222 0.75000000000000 0.87629404100882 32.065 > 33 36 S 0.59585953575222 0.75000000000000 0.87629404100882 32.065 > 33 37 S 0.34585953575222 0.75000000000000 0.37370595899118 32.065 > 37 38 S 0.84585953575222 0.75000000000000 0.37370595899118 32.065 > 37 39 S 0.34585953575222 0.75000000000000 0.87370595899118 32.065 > 37 40 S 0.84585953575222 0.75000000000000 0.87370595899118 32.065 > 37 41 S 0.15414046424778 0.25000000000000 0.12629404100882 32.065 > 41 42 S 0.65414046424778 0.25000000000000 0.12629404100882 32.065 > 41 43 S 0.15414046424778 0.25000000000000 0.62629404100882 32.065 > 41 44 S 0.65414046424778 0.25000000000000 0.62629404100882 32.065 > 41 45 S 0.40414046424778 0.25000000000000 0.12370595899118 32.065 > 45 46 S 0.90414046424778 0.25000000000000 0.12370595899118 32.065 > 45 47 S 0.40414046424778 0.25000000000000 0.62370595899118 32.065 > 45 48 S 0.90414046424778 0.25000000000000 0.62370595899118 32.065 > 45 49 S 0.49562552160969 0.75000000000000 0.20640365282178 32.065 > 49 50 S 0.99562552160969 0.75000000000000 0.20640365282178 32.065 > 49 51 S 0.49562552160969 0.75000000000000 0.70640365282178 32.065 > 49 52 S 0.99562552160969 0.75000000000000 0.70640365282178 32.065 > 49 53 S 0.00437447839031 0.25000000000000 0.29359634717822 32.065 > 53 54 S 0.50437447839031 0.25000000000000 0.29359634717822 32.065 > 53 55 S 0.00437447839031 0.25000000000000 0.79359634717822 32.065 > 53 56 S 0.50437447839031 0.25000000000000 0.79359634717822 32.065 > 53 57 S 0.25437447839031 0.25000000000000 0.45640365282178 32.065 > 57 58 S 0.75437447839031 0.25000000000000 0.45640365282178 32.065 > 57 59 S 0.25437447839031 0.25000000000000 0.95640365282178 32.065 > 57 60 S 0.75437447839031 0.25000000000000 0.95640365282178 32.065 > 57 61 S 0.24562552160969 0.75000000000000 0.04359634717822 32.065 > 61 62 S 0.74562552160969 0.75000000000000 0.04359634717822 32.065 > 61 63 S 0.24562552160969 0.75000000000000 0.54359634717822 32.065 > 61 64 S 0.74562552160969 0.75000000000000 0.54359634717822 32.065 > 61 65 K 0.02898890547619 0.04496624563034 0.14455379684754 39.098 > 65 66 K 0.52898890547619 0.04496624563034 0.14455379684754 39.098 > 65 67 K 0.02898890547619 0.04496624563034 0.64455379684754 39.098 > 65 68 K 0.52898890547619 0.04496624563034 0.64455379684754 39.098 > 65 69 K 0.31724712167620 0.75000000000000 0.21065642926323 39.098 > 69 70 K 0.81724712167620 0.75000000000000 0.21065642926323 39.098 > 69 71 K 0.31724712167620 0.75000000000000 0.71065642926323 39.098 > 69 72 K 0.81724712167620 0.75000000000000 0.71065642926323 39.098 > 69 73 K 0.18275287832380 0.25000000000000 0.28934357073677 39.098 > 73 74 K 0.68275287832380 0.25000000000000 0.28934357073677 39.098 > 73 75 K 0.18275287832380 0.25000000000000 0.78934357073677 39.098 > 73 76 K 0.68275287832380 0.25000000000000 0.78934357073677 39.098 > 73 77 K 0.43275287832380 0.25000000000000 0.46065642926323 39.098 > 77 78 K 0.93275287832380 0.25000000000000 0.46065642926323 39.098 > 77 79 K 0.43275287832380 0.25000000000000 0.96065642926323 39.098 > 77 80 K 0.93275287832380 0.25000000000000 0.96065642926323 39.098 > 77 81 K 0.47101109452381 0.95503375436966 0.35544620315246 39.098 > 81 82 K 0.97101109452381 0.95503375436966 0.35544620315246 39.098 > 81 83 K 0.47101109452381 0.95503375436966 0.85544620315246 39.098 > 81 84 K 0.97101109452381 0.95503375436966 0.85544620315246 39.098 > 81 85 K 0.22101109452381 0.54496624563034 0.39455379684754 39.098 > 85 86 K 0.72101109452381 0.54496624563034 0.39455379684754 39.098 > 85 87 K 0.22101109452381 0.54496624563034 0.89455379684754 39.098 > 85 88 K 0.72101109452381 0.54496624563034 0.89455379684754 39.098 > 85 89 K 0.27898890547619 0.04496624563034 0.10544620315246 39.098 > 89 90 K 0.77898890547619 0.04496624563034 0.10544620315246 39.098 > 89 91 K 0.27898890547619 0.04496624563034 0.60544620315246 39.098 > 89 92 K 0.77898890547619 0.04496624563034 0.60544620315246 39.098 > 89 93 K 0.02898890547619 0.45503375436966 0.14455379684754 39.098 > 93 94 K 0.52898890547619 0.45503375436966 0.14455379684754 39.098 > 93 95 K 0.02898890547619 0.45503375436966 0.64455379684754 39.098 > 93 96 K 0.52898890547619 0.45503375436966 0.64455379684754 39.098 > 93 97 K 0.47101109452381 0.54496624563034 0.35544620315246 39.098 > 97 98 K 0.97101109452381 0.54496624563034 0.35544620315246 39.098 > 97 99 K 0.47101109452381 0.54496624563034 0.85544620315246 39.098 > 97 100 K 0.97101109452381 0.54496624563034 0.85544620315246 39.098 > 97 101 K 0.27898890547619 0.45503375436966 0.10544620315246 39.098 > 101 102 K 0.77898890547619 0.45503375436966 0.10544620315246 39.098 > 101 103 K 0.27898890547619 0.45503375436966 0.60544620315246 39.098 > 101 104 K 0.77898890547619 0.45503375436966 0.60544620315246 39.098 > 101 105 K 0.22101109452381 0.95503375436966 0.39455379684754 39.098 > 105 106 K 0.72101109452381 0.95503375436966 0.39455379684754 39.098 > 105 107 K 0.22101109452381 0.95503375436966 0.89455379684754 39.098 > 105 108 K 0.72101109452381 0.95503375436966 0.89455379684754 39.098 > 105 109 K 0.06724712167620 0.75000000000000 0.03934357073677 39.098 > 109 110 K 0.56724712167620 0.75000000000000 0.03934357073677 39.098 > 109 111 K 0.06724712167620 0.75000000000000 0.53934357073677 39.098 > 109 112 K 0.56724712167620 0.75000000000000 0.53934357073677 39.098 > 109 113 Ta 0.10767530093383 0.75000000000000 0.25619368017537 180.948 > 113 114 Ta 0.60767530093383 0.75000000000000 0.25619368017537 180.948 > 113 115 Ta 0.10767530093383 0.75000000000000 0.75619368017537 180.948 > 113 116 Ta 0.60767530093383 0.75000000000000 0.75619368017537 180.948 > 113 117 Ta 0.35767530093383 0.75000000000000 0.49380631982463 180.948 > 117 118 Ta 0.85767530093383 0.75000000000000 0.49380631982463 180.948 > 117 119 Ta 0.35767530093383 0.75000000000000 0.99380631982463 180.948 > 117 120 Ta 0.85767530093383 0.75000000000000 0.99380631982463 180.948 > 117 121 Ta 0.14232469906617 0.25000000000000 0.00619368017537 180.948 > 121 122 Ta 0.64232469906617 0.25000000000000 0.00619368017537 180.948 > 121 123 Ta 0.14232469906617 0.25000000000000 0.50619368017537 180.948 > 121 124 Ta 0.64232469906617 0.25000000000000 0.50619368017537 180.948 > 121 125 Ta 0.39232469906617 0.25000000000000 0.24380631982463 180.948 > 125 126 Ta 0.89232469906617 0.25000000000000 0.24380631982463 180.948 > 125 127 Ta 0.39232469906617 0.25000000000000 0.74380631982463 180.948 > 125 128 Ta 0.89232469906617 0.25000000000000 0.74380631982463 180.948 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.7622445 0.0000000 0.0000000 0.0000000 3.8481215 0.0000000 0.0000000 0.0000000 3.7003757 -------------------------- Born effective charges -------------------------- 1 S -1.3007784 -0.6723284 0.2655615 -0.9433906 -2.2430117 0.5055765 0.2750422 0.6008516 -0.9457473 2 S -1.3007784 0.6723284 -0.2655615 0.9433906 -2.2430117 0.5055765 -0.2750422 0.6008516 -0.9457473 3 S -1.3007784 -0.6723284 -0.2655615 -0.9433906 -2.2430117 -0.5055765 -0.2750422 -0.6008516 -0.9457473 4 S -1.3007784 0.6723284 0.2655615 0.9433906 -2.2430117 -0.5055765 0.2750422 -0.6008516 -0.9457473 5 S -1.3007784 -0.6723284 0.2655615 -0.9433906 -2.2430117 0.5055765 0.2750422 0.6008516 -0.9457473 6 S -1.3007784 0.6723284 -0.2655615 0.9433906 -2.2430117 0.5055765 -0.2750422 0.6008516 -0.9457473 7 S -1.3007784 -0.6723284 -0.2655615 -0.9433906 -2.2430117 -0.5055765 -0.2750422 -0.6008516 -0.9457473 8 S -1.3007784 0.6723284 0.2655615 0.9433906 -2.2430117 -0.5055765 0.2750422 -0.6008516 -0.9457473 9 S -0.8643394 0.0000000 0.1864003 0.0000000 -0.7822657 0.0000000 0.1790860 0.0000000 -2.7999056 10 S -0.8643394 0.0000000 -0.1864003 0.0000000 -0.7822657 0.0000000 -0.1790860 0.0000000 -2.7999056 11 S -0.8643394 0.0000000 -0.1864003 0.0000000 -0.7822657 0.0000000 -0.1790860 0.0000000 -2.7999056 12 S -0.8643394 0.0000000 0.1864003 0.0000000 -0.7822657 0.0000000 0.1790860 0.0000000 -2.7999056 13 S -2.4045283 0.0000000 -0.7192975 0.0000000 -0.7922741 0.0000000 -0.5283678 0.0000000 -1.1226626 14 S -2.4045283 0.0000000 -0.7192975 0.0000000 -0.7922741 0.0000000 -0.5283678 0.0000000 -1.1226626 15 S -2.4045283 0.0000000 0.7192975 0.0000000 -0.7922741 0.0000000 0.5283678 0.0000000 -1.1226626 16 S -2.4045283 0.0000000 0.7192975 0.0000000 -0.7922741 0.0000000 0.5283678 0.0000000 -1.1226626 17 K 1.1249779 -0.2241859 -0.0468833 -0.0379348 1.2434931 -0.0720668 -0.1395878 -0.1000692 1.0750525 18 K 1.4766670 0.0000000 -0.0150458 0.0000000 1.1496039 0.0000000 0.1010627 0.0000000 1.4804310 19 K 1.4766670 0.0000000 -0.0150458 0.0000000 1.1496039 0.0000000 0.1010627 0.0000000 1.4804310 20 K 1.4766670 0.0000000 0.0150458 0.0000000 1.1496039 0.0000000 -0.1010627 0.0000000 1.4804310 21 K 1.1249779 -0.2241859 -0.0468833 -0.0379348 1.2434931 -0.0720668 -0.1395878 -0.1000692 1.0750525 22 K 1.1249779 0.2241859 0.0468833 0.0379348 1.2434931 -0.0720668 0.1395878 -0.1000692 1.0750525 23 K 1.1249779 -0.2241859 0.0468833 -0.0379348 1.2434931 0.0720668 0.1395878 0.1000692 1.0750525 24 K 1.1249779 0.2241859 -0.0468833 0.0379348 1.2434931 0.0720668 -0.1395878 0.1000692 1.0750525 25 K 1.1249779 0.2241859 -0.0468833 0.0379348 1.2434931 0.0720668 -0.1395878 0.1000692 1.0750525 26 K 1.1249779 0.2241859 0.0468833 0.0379348 1.2434931 -0.0720668 0.1395878 -0.1000692 1.0750525 27 K 1.1249779 -0.2241859 0.0468833 -0.0379348 1.2434931 0.0720668 0.1395878 0.1000692 1.0750525 28 K 1.4766670 0.0000000 0.0150458 0.0000000 1.1496039 0.0000000 -0.1010627 0.0000000 1.4804310 29 Ta 2.1438016 0.0000000 0.0341896 0.0000000 2.4239730 0.0000000 -0.1172655 0.0000000 2.1835267 30 Ta 2.1438016 0.0000000 -0.0341896 0.0000000 2.4239730 0.0000000 0.1172655 0.0000000 2.1835267 31 Ta 2.1438016 0.0000000 -0.0341896 0.0000000 2.4239730 0.0000000 0.1172655 0.0000000 2.1835267 32 Ta 2.1438016 0.0000000 0.0341896 0.0000000 2.4239730 0.0000000 -0.1172655 0.0000000 2.1835267 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (zzz) -0.00000001 (zzz) -0.00000001 (zzz) Max drift of fc2: 0.00000000 (xz) 0.00000000 (xz) --------------------------- 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 ... [ 5 5 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.43, Number of G-points: 283, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/27) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.821 ( 0.000 0.000 0.000) 0.000 0.873 ( 0.000 0.000 0.000) 0.000 1.161 ( 0.000 0.000 0.000) 0.000 1.242 ( 0.000 0.000 0.000) 0.000 1.261 ( 0.000 0.000 0.000) 0.000 1.301 ( 0.000 0.000 0.000) 0.000 1.514 ( 0.000 0.000 0.000) 0.000 1.546 ( 0.000 0.000 0.000) 0.000 1.640 ( 0.000 0.000 0.000) 0.000 1.651 ( 0.000 0.000 0.000) 0.000 1.837 ( 0.000 0.000 0.000) 0.000 1.885 ( 0.000 0.000 0.000) 0.000 1.891 ( 0.000 0.000 0.000) 0.000 2.028 ( 0.000 0.000 0.000) 0.000 2.063 ( 0.000 0.000 0.000) 0.000 2.073 ( 0.000 0.000 0.000) 0.000 2.168 ( 0.000 0.000 0.000) 0.000 2.183 ( 0.000 0.000 0.000) 0.000 2.206 ( 0.000 0.000 0.000) 0.000 2.238 ( 0.000 0.000 0.000) 0.000 2.277 ( 0.000 0.000 0.000) 0.000 2.328 ( 0.000 0.000 0.000) 0.000 2.481 ( 0.000 0.000 0.000) 0.000 2.489 ( 0.000 0.000 0.000) 0.000 2.543 ( 0.000 0.000 0.000) 0.000 2.598 ( 0.000 0.000 0.000) 0.000 2.658 ( 0.000 0.000 0.000) 0.000 2.660 ( 0.000 0.000 0.000) 0.000 2.782 ( 0.000 0.000 0.000) 0.000 2.790 ( 0.000 0.000 0.000) 0.000 2.838 ( 0.000 0.000 0.000) 0.000 2.924 ( 0.000 0.000 0.000) 0.000 2.946 ( 0.000 0.000 0.000) 0.000 2.968 ( 0.000 0.000 0.000) 0.000 3.044 ( 0.000 0.000 0.000) 0.000 3.051 ( 0.000 0.000 0.000) 0.000 3.136 ( 0.000 0.000 0.000) 0.000 3.262 ( 0.000 0.000 0.000) 0.000 3.305 ( 0.000 0.000 0.000) 0.000 3.312 ( 0.000 0.000 0.000) 0.000 3.369 ( 0.000 0.000 0.000) 0.000 3.370 ( 0.000 0.000 0.000) 0.000 3.397 ( 0.000 0.000 0.000) 0.000 3.422 ( 0.000 0.000 0.000) 0.000 3.435 ( 0.000 0.000 0.000) 0.000 3.452 ( 0.000 0.000 0.000) 0.000 3.460 ( 0.000 0.000 0.000) 0.000 3.586 ( 0.000 0.000 0.000) 0.000 3.588 ( 0.000 0.000 0.000) 0.000 3.606 ( 0.000 0.000 0.000) 0.000 3.843 ( 0.000 0.000 0.000) 0.000 3.871 ( 0.000 0.000 0.000) 0.000 3.924 ( 0.000 0.000 0.000) 0.000 3.991 ( 0.000 0.000 0.000) 0.000 4.030 ( 0.000 0.000 0.000) 0.000 4.047 ( 0.000 0.000 0.000) 0.000 4.192 ( 0.000 0.000 0.000) 0.000 4.625 ( 0.000 0.000 0.000) 0.000 4.758 ( 0.000 0.000 0.000) 0.000 4.764 ( 0.000 0.000 0.000) 0.000 4.864 ( 0.000 0.000 0.000) 0.000 4.878 ( 0.000 0.000 0.000) 0.000 4.885 ( 0.000 0.000 0.000) 0.000 5.100 ( 0.000 0.000 0.000) 0.000 5.132 ( 0.000 0.000 0.000) 0.000 5.172 ( 0.000 0.000 0.000) 0.000 5.173 ( 0.000 0.000 0.000) 0.000 5.225 ( 0.000 0.000 0.000) 0.000 5.230 ( 0.000 0.000 0.000) 0.000 5.258 ( 0.000 0.000 0.000) 0.000 5.333 ( 0.000 0.000 0.000) 0.000 5.390 ( 0.000 0.000 0.000) 0.000 5.415 ( 0.000 0.000 0.000) 0.000 5.459 ( 0.000 0.000 0.000) 0.000 5.488 ( 0.000 0.000 0.000) 0.000 5.517 ( 0.000 0.000 0.000) 0.000 5.522 ( 0.000 0.000 0.000) 0.000 12.346 ( 0.000 0.000 0.000) 0.000 12.356 ( 0.000 0.000 0.000) 0.000 12.391 ( 0.000 0.000 0.000) 0.000 12.421 ( 0.000 0.000 0.000) 0.000 12.427 ( 0.000 0.000 0.000) 0.000 12.508 ( 0.000 0.000 0.000) 0.000 12.558 ( 0.000 0.000 0.000) 0.000 12.730 ( 0.000 0.000 0.000) 0.000 12.820 ( 0.000 0.000 0.000) 0.000 12.832 ( 0.000 0.000 0.000) 0.000 12.985 ( 0.000 0.000 0.000) 0.000 13.009 ( 0.000 0.000 0.000) 0.000 13.124 ( 0.000 0.000 0.000) 0.000 13.155 ( 0.000 0.000 0.000) 0.000 13.169 ( 0.000 0.000 0.000) 0.000 13.179 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/27) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.337 ( 14.515 0.000 0.000) 14.515 0.353 ( 16.823 0.000 0.000) 16.823 0.732 ( 32.357 0.000 0.000) 32.357 0.780 ( -2.845 0.000 0.000) 2.845 0.943 ( 6.116 0.000 0.000) 6.116 1.282 ( 2.614 0.000 0.000) 2.614 1.305 ( 9.875 0.000 0.000) 9.875 1.323 ( 1.676 0.000 0.000) 1.676 1.330 ( 7.644 0.000 0.000) 7.644 1.398 ( -10.337 0.000 0.000) 10.337 1.559 ( -7.077 0.000 0.000) 7.077 1.588 ( 3.351 0.000 0.000) 3.351 1.648 ( 0.068 0.000 0.000) 0.068 1.786 ( -4.266 0.000 0.000) 4.266 1.867 ( -1.955 0.000 0.000) 1.955 1.873 ( -0.896 0.000 0.000) 0.896 1.940 ( -10.230 0.000 0.000) 10.230 2.012 ( -3.987 0.000 0.000) 3.987 2.031 ( -1.490 0.000 0.000) 1.490 2.050 ( -2.833 0.000 0.000) 2.833 2.219 ( 2.791 0.000 0.000) 2.791 2.260 ( -1.256 0.000 0.000) 1.256 2.324 ( 6.940 0.000 0.000) 6.940 2.340 ( 3.347 0.000 0.000) 3.347 2.379 ( 6.241 0.000 0.000) 6.241 2.495 ( -3.311 0.000 0.000) 3.311 2.545 ( 2.538 0.000 0.000) 2.538 2.548 ( 4.502 0.000 0.000) 4.502 2.593 ( 1.231 0.000 0.000) 1.231 2.639 ( -1.299 0.000 0.000) 1.299 2.704 ( 3.314 0.000 0.000) 3.314 2.788 ( -1.199 0.000 0.000) 1.199 2.799 ( -3.609 0.000 0.000) 3.609 2.804 ( 1.964 0.000 0.000) 1.964 2.923 ( -3.937 0.000 0.000) 3.937 2.990 ( 3.704 0.000 0.000) 3.704 3.002 ( -3.206 0.000 0.000) 3.206 3.011 ( -1.795 0.000 0.000) 1.795 3.081 ( -4.158 0.000 0.000) 4.158 3.088 ( 3.257 0.000 0.000) 3.257 3.258 ( -0.270 0.000 0.000) 0.270 3.272 ( -3.106 0.000 0.000) 3.106 3.317 ( 0.621 0.000 0.000) 0.621 3.319 ( -4.986 0.000 0.000) 4.986 3.399 ( 1.867 0.000 0.000) 1.867 3.434 ( 0.804 0.000 0.000) 0.804 3.448 ( -0.409 0.000 0.000) 0.409 3.454 ( 4.309 0.000 0.000) 4.309 3.524 ( -4.523 0.000 0.000) 4.523 3.532 ( 1.939 0.000 0.000) 1.939 3.609 ( 0.242 0.000 0.000) 0.242 3.618 ( 2.564 0.000 0.000) 2.564 3.797 ( -2.668 0.000 0.000) 2.668 3.837 ( -1.684 0.000 0.000) 1.684 3.879 ( 1.093 0.000 0.000) 1.093 3.918 ( 0.493 0.000 0.000) 0.493 4.018 ( 1.108 0.000 0.000) 1.108 4.063 ( 1.328 0.000 0.000) 1.328 4.095 ( 0.990 0.000 0.000) 0.990 4.154 ( -3.462 0.000 0.000) 3.462 4.607 ( -0.868 0.000 0.000) 0.868 4.740 ( -1.748 0.000 0.000) 1.748 4.778 ( 0.952 0.000 0.000) 0.952 4.870 ( -1.695 0.000 0.000) 1.695 4.895 ( 2.740 0.000 0.000) 2.740 4.924 ( 3.340 0.000 0.000) 3.340 5.114 ( 0.565 0.000 0.000) 0.565 5.146 ( -2.277 0.000 0.000) 2.277 5.147 ( 1.265 0.000 0.000) 1.265 5.166 ( -0.574 0.000 0.000) 0.574 5.221 ( -0.390 0.000 0.000) 0.390 5.226 ( -2.833 0.000 0.000) 2.833 5.246 ( 1.422 0.000 0.000) 1.422 5.361 ( 2.328 0.000 0.000) 2.328 5.395 ( -1.762 0.000 0.000) 1.762 5.459 ( 0.083 0.000 0.000) 0.083 5.484 ( -0.361 0.000 0.000) 0.361 5.498 ( -1.179 0.000 0.000) 1.179 5.542 ( 1.215 0.000 0.000) 1.215 5.707 ( -2.877 0.000 0.000) 2.877 12.352 ( 0.505 0.000 0.000) 0.505 12.362 ( 0.520 0.000 0.000) 0.520 12.388 ( -0.236 0.000 0.000) 0.236 12.429 ( -0.130 0.000 0.000) 0.130 12.500 ( -0.392 0.000 0.000) 0.392 12.557 ( -0.241 0.000 0.000) 0.241 12.641 ( -0.043 0.000 0.000) 0.043 12.689 ( -2.689 0.000 0.000) 2.689 12.846 ( 1.219 0.000 0.000) 1.219 12.969 ( -1.406 0.000 0.000) 1.406 13.057 ( 3.576 0.000 0.000) 3.576 13.123 ( 0.161 0.000 0.000) 0.161 13.152 ( -0.208 0.000 0.000) 0.208 13.170 ( 0.196 0.000 0.000) 0.196 13.178 ( -0.097 0.000 0.000) 0.097 13.254 ( -1.233 0.000 0.000) 1.233 ======================= Grid point 2 (3/27) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.598 ( 8.914 0.000 0.000) 8.914 0.719 ( -3.176 0.000 0.000) 3.176 0.728 ( 17.600 0.000 0.000) 17.600 1.094 ( -15.319 0.000 0.000) 15.319 1.118 ( 9.707 0.000 0.000) 9.707 1.309 ( -2.285 0.000 0.000) 2.285 1.347 ( 0.100 0.000 0.000) 0.100 1.371 ( -7.392 0.000 0.000) 7.392 1.374 ( 24.486 0.000 0.000) 24.486 1.462 ( 7.321 0.000 0.000) 7.321 1.591 ( 10.640 0.000 0.000) 10.640 1.604 ( -4.360 0.000 0.000) 4.360 1.671 ( 2.000 0.000 0.000) 2.000 1.710 ( -1.441 0.000 0.000) 1.441 1.747 ( -6.057 0.000 0.000) 6.057 1.774 ( -9.823 0.000 0.000) 9.823 1.868 ( 1.080 0.000 0.000) 1.080 1.928 ( -3.924 0.000 0.000) 3.924 1.955 ( -3.100 0.000 0.000) 3.100 1.984 ( -3.368 0.000 0.000) 3.368 2.245 ( 0.313 0.000 0.000) 0.313 2.258 ( 0.061 0.000 0.000) 0.061 2.410 ( 2.572 0.000 0.000) 2.572 2.445 ( -1.193 0.000 0.000) 1.193 2.468 ( 4.383 0.000 0.000) 4.383 2.479 ( 2.518 0.000 0.000) 2.518 2.590 ( 2.044 0.000 0.000) 2.044 2.591 ( 3.264 0.000 0.000) 3.264 2.621 ( -0.554 0.000 0.000) 0.554 2.694 ( -5.475 0.000 0.000) 5.475 2.728 ( 6.848 0.000 0.000) 6.848 2.736 ( -0.549 0.000 0.000) 0.549 2.740 ( -2.072 0.000 0.000) 2.072 2.829 ( -3.736 0.000 0.000) 3.736 2.860 ( 2.867 0.000 0.000) 2.867 2.924 ( -3.697 0.000 0.000) 3.697 2.963 ( -1.848 0.000 0.000) 1.848 2.990 ( -3.741 0.000 0.000) 3.741 3.086 ( 4.814 0.000 0.000) 4.814 3.168 ( 3.043 0.000 0.000) 3.043 3.190 ( -3.784 0.000 0.000) 3.784 3.239 ( -2.852 0.000 0.000) 2.852 3.268 ( 1.494 0.000 0.000) 1.494 3.310 ( -1.566 0.000 0.000) 1.566 3.422 ( 0.283 0.000 0.000) 0.283 3.438 ( -1.758 0.000 0.000) 1.758 3.447 ( 0.303 0.000 0.000) 0.303 3.448 ( -0.412 0.000 0.000) 0.412 3.546 ( 3.138 0.000 0.000) 3.138 3.559 ( 0.934 0.000 0.000) 0.934 3.615 ( 0.609 0.000 0.000) 0.609 3.644 ( -0.815 0.000 0.000) 0.815 3.763 ( -0.238 0.000 0.000) 0.238 3.786 ( -2.146 0.000 0.000) 2.146 3.938 ( 4.445 0.000 0.000) 4.445 3.955 ( 2.609 0.000 0.000) 2.609 4.011 ( -1.915 0.000 0.000) 1.915 4.053 ( -5.513 0.000 0.000) 5.513 4.093 ( 1.317 0.000 0.000) 1.317 4.109 ( 0.030 0.000 0.000) 0.030 4.617 ( 2.016 0.000 0.000) 2.016 4.682 ( -3.375 0.000 0.000) 3.375 4.799 ( 1.122 0.000 0.000) 1.122 4.831 ( -1.765 0.000 0.000) 1.765 4.971 ( 3.904 0.000 0.000) 3.904 5.008 ( 3.132 0.000 0.000) 3.132 5.087 ( -2.018 0.000 0.000) 2.018 5.131 ( 0.911 0.000 0.000) 0.911 5.143 ( -4.512 0.000 0.000) 4.512 5.151 ( -0.848 0.000 0.000) 0.848 5.179 ( 1.489 0.000 0.000) 1.489 5.206 ( -0.994 0.000 0.000) 0.994 5.289 ( 2.450 0.000 0.000) 2.450 5.346 ( -2.629 0.000 0.000) 2.629 5.418 ( 2.589 0.000 0.000) 2.589 5.464 ( 0.359 0.000 0.000) 0.359 5.466 ( -1.831 0.000 0.000) 1.831 5.474 ( -0.518 0.000 0.000) 0.518 5.577 ( 2.132 0.000 0.000) 2.132 5.636 ( -3.276 0.000 0.000) 3.276 12.366 ( 0.709 0.000 0.000) 0.709 12.380 ( -0.100 0.000 0.000) 0.100 12.380 ( 0.719 0.000 0.000) 0.719 12.410 ( -1.437 0.000 0.000) 1.437 12.508 ( 1.087 0.000 0.000) 1.087 12.538 ( -1.447 0.000 0.000) 1.447 12.641 ( 0.082 0.000 0.000) 0.082 12.649 ( -0.867 0.000 0.000) 0.867 12.882 ( 2.053 0.000 0.000) 2.053 12.929 ( -2.160 0.000 0.000) 2.160 13.130 ( 2.409 0.000 0.000) 2.409 13.131 ( 0.511 0.000 0.000) 0.511 13.146 ( -0.152 0.000 0.000) 0.152 13.170 ( -0.832 0.000 0.000) 0.832 13.182 ( 1.065 0.000 0.000) 1.065 13.218 ( -1.949 0.000 0.000) 1.949 ======================= Grid point 5 (4/27) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.297 ( 0.000 18.243 0.000) 18.243 0.327 ( 0.000 17.420 0.000) 17.420 0.543 ( 0.000 27.341 0.000) 27.341 0.910 ( 0.000 9.248 0.000) 9.248 1.003 ( 0.000 11.227 0.000) 11.227 1.171 ( 0.000 -9.089 0.000) 9.089 1.233 ( 0.000 6.949 0.000) 6.949 1.301 ( 0.000 5.717 0.000) 5.717 1.389 ( 0.000 -14.137 0.000) 14.137 1.545 ( 0.000 2.927 0.000) 2.927 1.629 ( 0.000 -3.001 0.000) 3.001 1.633 ( 0.000 -0.994 0.000) 0.994 1.700 ( 0.000 -11.234 0.000) 11.234 1.798 ( 0.000 -3.894 0.000) 3.894 1.833 ( 0.000 1.298 0.000) 1.298 1.977 ( 0.000 1.026 0.000) 1.026 1.994 ( 0.000 -3.229 0.000) 3.229 2.011 ( 0.000 -4.269 0.000) 4.269 2.056 ( 0.000 -0.240 0.000) 0.240 2.119 ( 0.000 -5.715 0.000) 5.715 2.226 ( 0.000 -6.326 0.000) 6.326 2.234 ( 0.000 -3.632 0.000) 3.632 2.262 ( 0.000 6.212 0.000) 6.212 2.296 ( 0.000 6.293 0.000) 6.293 2.347 ( 0.000 6.247 0.000) 6.247 2.491 ( 0.000 1.675 0.000) 1.675 2.527 ( 0.000 3.306 0.000) 3.306 2.542 ( 0.000 -0.215 0.000) 0.215 2.633 ( 0.000 2.595 0.000) 2.595 2.676 ( 0.000 1.587 0.000) 1.587 2.757 ( 0.000 -3.605 0.000) 3.605 2.763 ( 0.000 -1.857 0.000) 1.857 2.818 ( 0.000 -2.047 0.000) 2.047 2.857 ( 0.000 -4.166 0.000) 4.166 2.879 ( 0.000 5.133 0.000) 5.133 2.939 ( 0.000 -2.815 0.000) 2.815 2.990 ( 0.000 1.790 0.000) 1.790 3.006 ( 0.000 -3.169 0.000) 3.169 3.073 ( 0.000 1.335 0.000) 1.335 3.134 ( 0.000 -0.124 0.000) 0.124 3.208 ( 0.000 -5.072 0.000) 5.072 3.214 ( 0.000 -3.696 0.000) 3.696 3.263 ( 0.000 -3.820 0.000) 3.820 3.365 ( 0.000 -1.890 0.000) 1.890 3.387 ( 0.000 0.618 0.000) 0.618 3.390 ( 0.000 -2.720 0.000) 2.720 3.405 ( 0.000 0.493 0.000) 0.493 3.458 ( 0.000 -1.476 0.000) 1.476 3.526 ( 0.000 4.380 0.000) 4.380 3.556 ( 0.000 9.440 0.000) 9.440 3.608 ( 0.000 1.533 0.000) 1.533 3.618 ( 0.000 2.917 0.000) 2.917 3.660 ( 0.000 4.999 0.000) 4.999 3.861 ( 0.000 1.430 0.000) 1.430 3.885 ( 0.000 -3.866 0.000) 3.866 3.971 ( 0.000 -2.212 0.000) 2.212 4.040 ( 0.000 -0.325 0.000) 0.325 4.040 ( 0.000 1.113 0.000) 1.113 4.133 ( 0.000 -0.600 0.000) 0.600 4.175 ( 0.000 -1.906 0.000) 1.906 4.634 ( 0.000 0.981 0.000) 0.981 4.734 ( 0.000 -2.289 0.000) 2.289 4.773 ( 0.000 1.431 0.000) 1.431 4.863 ( 0.000 -1.459 0.000) 1.459 4.904 ( 0.000 3.322 0.000) 3.322 4.964 ( 0.000 1.291 0.000) 1.291 5.081 ( 0.000 -1.740 0.000) 1.740 5.132 ( 0.000 -3.798 0.000) 3.798 5.145 ( 0.000 1.333 0.000) 1.333 5.182 ( 0.000 0.808 0.000) 0.808 5.189 ( 0.000 -0.960 0.000) 0.960 5.257 ( 0.000 -0.593 0.000) 0.593 5.291 ( 0.000 3.677 0.000) 3.677 5.331 ( 0.000 -0.168 0.000) 0.168 5.378 ( 0.000 -1.275 0.000) 1.275 5.446 ( 0.000 3.009 0.000) 3.009 5.449 ( 0.000 -1.148 0.000) 1.148 5.517 ( 0.000 -0.025 0.000) 0.025 5.521 ( 0.000 -0.077 0.000) 0.077 5.618 ( 0.000 -1.500 0.000) 1.500 12.364 ( 0.000 0.770 0.000) 0.770 12.389 ( 0.000 -0.141 0.000) 0.141 12.424 ( 0.000 0.351 0.000) 0.351 12.434 ( 0.000 0.554 0.000) 0.554 12.523 ( 0.000 1.785 0.000) 1.785 12.578 ( 0.000 1.984 0.000) 1.984 12.708 ( 0.000 -1.907 0.000) 1.907 12.769 ( 0.000 -4.598 0.000) 4.598 12.851 ( 0.000 1.713 0.000) 1.713 12.989 ( 0.000 -2.020 0.000) 2.020 13.020 ( 0.000 2.848 0.000) 2.848 13.130 ( 0.000 0.577 0.000) 0.577 13.151 ( 0.000 -1.307 0.000) 1.307 13.155 ( 0.000 0.059 0.000) 0.059 13.166 ( 0.000 -0.227 0.000) 0.227 13.175 ( 0.000 -0.403 0.000) 0.403 ======================= Grid point 6 (5/27) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.488 ( 12.669 12.321 0.000) 17.672 0.531 ( 12.189 11.388 0.000) 16.681 0.764 ( 16.045 9.579 0.000) 18.687 0.901 ( -1.596 11.617 0.000) 11.726 1.092 ( 9.951 9.886 0.000) 14.027 1.213 ( 2.095 -1.743 0.000) 2.725 1.240 ( 5.192 -7.553 0.000) 9.166 1.327 ( -3.094 -4.272 0.000) 5.274 1.430 ( -9.758 3.253 0.000) 10.286 1.440 ( 5.565 4.819 0.000) 7.361 1.540 ( -3.078 0.239 0.000) 3.087 1.629 ( -0.060 -4.606 0.000) 4.606 1.661 ( -4.408 4.982 0.000) 6.652 1.755 ( 2.807 -2.809 0.000) 3.971 1.759 ( -3.182 -1.054 0.000) 3.352 1.935 ( -5.935 -2.598 0.000) 6.479 1.955 ( -4.045 -1.856 0.000) 4.450 1.974 ( -0.797 2.114 0.000) 2.260 2.024 ( 0.496 -2.795 0.000) 2.839 2.118 ( -1.287 4.421 0.000) 4.604 2.189 ( -1.792 1.329 0.000) 2.231 2.226 ( 0.523 -8.300 0.000) 8.317 2.300 ( 1.991 -0.066 0.000) 1.992 2.360 ( 4.488 0.240 0.000) 4.495 2.408 ( 5.642 5.614 0.000) 7.959 2.492 ( -3.862 -0.122 0.000) 3.864 2.529 ( 2.922 0.399 0.000) 2.949 2.581 ( 2.458 1.570 0.000) 2.916 2.620 ( 0.075 1.695 0.000) 1.697 2.653 ( -1.432 1.435 0.000) 2.027 2.704 ( 1.146 -0.059 0.000) 1.148 2.745 ( -1.910 -4.352 0.000) 4.753 2.786 ( -3.060 -1.536 0.000) 3.423 2.880 ( 1.570 6.589 0.000) 6.774 2.910 ( -2.950 -1.257 0.000) 3.207 2.913 ( 0.461 -6.130 0.000) 6.147 2.977 ( -2.767 -2.498 0.000) 3.727 3.025 ( 2.318 0.938 0.000) 2.500 3.075 ( -0.903 -0.466 0.000) 1.016 3.095 ( -0.954 0.620 0.000) 1.137 3.194 ( 0.046 -3.920 0.000) 3.920 3.233 ( 0.314 -3.598 0.000) 3.612 3.252 ( -1.119 -3.941 0.000) 4.096 3.342 ( -1.336 -1.254 0.000) 1.832 3.409 ( 0.918 1.001 0.000) 1.358 3.422 ( 1.447 0.282 0.000) 1.474 3.433 ( -0.886 -1.027 0.000) 1.356 3.481 ( -1.299 -0.242 0.000) 1.321 3.570 ( 1.587 8.129 0.000) 8.282 3.571 ( 3.150 1.153 0.000) 3.354 3.614 ( 2.573 0.436 0.000) 2.610 3.670 ( 0.648 5.371 0.000) 5.410 3.727 ( 5.246 -2.881 0.000) 5.985 3.812 ( -2.996 1.309 0.000) 3.269 3.890 ( 0.910 -2.977 0.000) 3.113 3.991 ( 0.622 -2.905 0.000) 2.971 4.021 ( -4.089 5.037 0.000) 6.488 4.052 ( 0.728 -0.833 0.000) 1.106 4.084 ( -0.335 -0.467 0.000) 0.575 4.140 ( -3.004 -1.518 0.000) 3.366 4.619 ( -0.730 1.267 0.000) 1.462 4.748 ( 1.063 -2.534 0.000) 2.748 4.754 ( -1.853 1.407 0.000) 2.327 4.846 ( -1.239 -1.764 0.000) 2.156 4.929 ( 2.173 2.897 0.000) 3.622 4.961 ( 1.683 2.865 0.000) 3.323 5.097 ( 0.868 -1.626 0.000) 1.843 5.130 ( -0.022 -3.157 0.000) 3.157 5.141 ( 0.503 0.042 0.000) 0.505 5.158 ( -1.943 0.896 0.000) 2.140 5.196 ( 0.267 -1.048 0.000) 1.081 5.232 ( -2.250 -0.045 0.000) 2.250 5.293 ( 0.414 3.454 0.000) 3.479 5.358 ( 2.362 -0.157 0.000) 2.367 5.424 ( -1.301 2.463 0.000) 2.786 5.448 ( 0.044 -1.175 0.000) 1.176 5.463 ( 1.723 -2.043 0.000) 2.673 5.501 ( -1.030 0.298 0.000) 1.072 5.535 ( 0.821 -0.664 0.000) 1.056 5.624 ( -0.550 -5.122 0.000) 5.151 12.368 ( 0.381 0.686 0.000) 0.785 12.393 ( 0.362 0.392 0.000) 0.533 12.399 ( -1.135 2.630 0.000) 2.865 12.440 ( 0.167 0.946 0.000) 0.960 12.510 ( -0.798 1.194 0.000) 1.436 12.569 ( -0.809 1.212 0.000) 1.457 12.658 ( -3.792 0.068 0.000) 3.793 12.668 ( -2.829 -1.881 0.000) 3.397 12.869 ( 1.529 2.124 0.000) 2.617 12.997 ( -1.471 2.710 0.000) 3.083 13.034 ( 3.396 -2.304 0.000) 4.103 13.129 ( 0.178 0.547 0.000) 0.575 13.154 ( -0.097 0.179 0.000) 0.204 13.169 ( 0.220 -0.181 0.000) 0.285 13.172 ( -0.124 -0.970 0.000) 0.978 13.203 ( 0.708 -3.574 0.000) 3.643 ======================= Grid point 7 (6/27) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.746 ( 7.253 11.998 0.000) 14.020 0.805 ( 15.445 7.922 0.000) 17.358 0.850 ( -2.616 11.636 0.000) 11.926 1.039 ( 10.027 -4.664 0.000) 11.059 1.153 ( -13.822 4.996 0.000) 14.697 1.251 ( -0.984 -3.609 0.000) 3.741 1.276 ( 0.518 -3.757 0.000) 3.792 1.304 ( -8.529 -5.054 0.000) 9.914 1.392 ( 7.942 -6.980 0.000) 10.574 1.477 ( 17.379 6.683 0.000) 18.620 1.560 ( -6.790 -4.645 0.000) 8.227 1.649 ( 2.039 -4.502 0.000) 4.942 1.696 ( 7.376 7.639 0.000) 10.619 1.724 ( -0.454 2.371 0.000) 2.414 1.774 ( -2.119 2.936 0.000) 3.621 1.813 ( -4.230 3.169 0.000) 5.285 1.884 ( -2.300 -1.008 0.000) 2.511 1.908 ( -5.201 2.589 0.000) 5.809 2.013 ( 0.601 5.086 0.000) 5.121 2.075 ( -3.302 6.443 0.000) 7.240 2.211 ( 2.172 -3.965 0.000) 4.521 2.229 ( 0.160 -3.942 0.000) 3.945 2.347 ( 2.443 -2.670 0.000) 3.619 2.408 ( -3.348 -2.334 0.000) 4.081 2.465 ( 3.795 -1.837 0.000) 4.216 2.494 ( 1.400 1.020 0.000) 1.732 2.585 ( 2.457 0.431 0.000) 2.494 2.597 ( 1.776 -1.701 0.000) 2.459 2.631 ( -1.124 1.260 0.000) 1.688 2.676 ( -4.271 -5.277 0.000) 6.789 2.698 ( 2.587 -1.039 0.000) 2.788 2.712 ( -1.895 0.444 0.000) 1.946 2.737 ( 2.789 -0.503 0.000) 2.834 2.820 ( -4.318 -0.733 0.000) 4.380 2.870 ( -1.117 -2.966 0.000) 3.169 2.903 ( -3.586 -2.040 0.000) 4.125 2.954 ( 2.862 3.107 0.000) 4.224 3.014 ( -2.763 2.137 0.000) 3.493 3.093 ( 3.339 0.091 0.000) 3.340 3.135 ( 1.208 -2.870 0.000) 3.114 3.180 ( -0.574 -0.911 0.000) 1.077 3.215 ( -2.141 -1.252 0.000) 2.480 3.256 ( 2.050 -1.019 0.000) 2.290 3.308 ( -2.372 -0.931 0.000) 2.548 3.400 ( -0.579 -1.276 0.000) 1.401 3.407 ( -0.715 0.073 0.000) 0.719 3.451 ( 0.948 0.596 0.000) 1.120 3.464 ( -0.419 1.151 0.000) 1.225 3.625 ( 1.973 4.882 0.000) 5.265 3.626 ( 2.806 6.051 0.000) 6.670 3.676 ( -0.017 5.268 0.000) 5.268 3.677 ( 1.791 1.864 0.000) 2.585 3.764 ( -1.240 0.134 0.000) 1.247 3.768 ( -0.917 -1.845 0.000) 2.060 3.925 ( 1.543 -2.350 0.000) 2.811 3.962 ( 1.424 1.944 0.000) 2.410 3.974 ( -2.269 -3.414 0.000) 4.099 4.035 ( -3.484 -1.586 0.000) 3.828 4.087 ( -0.238 -0.852 0.000) 0.885 4.091 ( 0.072 -1.525 0.000) 1.527 4.629 ( 1.949 1.354 0.000) 2.373 4.694 ( -3.420 1.280 0.000) 3.652 4.775 ( 1.458 -2.369 0.000) 2.782 4.811 ( -1.828 -1.835 0.000) 2.590 4.990 ( 3.209 1.797 0.000) 3.678 5.023 ( 2.301 1.442 0.000) 2.716 5.095 ( -0.971 0.564 0.000) 1.123 5.125 ( -0.998 -1.385 0.000) 1.707 5.131 ( 0.659 -0.044 0.000) 0.661 5.164 ( 1.224 -1.111 0.000) 1.653 5.166 ( -3.014 0.878 0.000) 3.139 5.189 ( -1.009 -1.226 0.000) 1.588 5.321 ( 2.181 2.900 0.000) 3.629 5.378 ( -2.712 2.932 0.000) 3.994 5.415 ( 2.521 -0.097 0.000) 2.523 5.450 ( -0.232 -0.980 0.000) 1.007 5.471 ( -0.278 -0.463 0.000) 0.540 5.475 ( -1.132 0.404 0.000) 1.202 5.557 ( 1.279 -1.937 0.000) 2.321 5.592 ( -1.876 -4.066 0.000) 4.478 12.380 ( 0.553 0.778 0.000) 0.955 12.387 ( -0.213 2.001 0.000) 2.012 12.404 ( 0.728 1.507 0.000) 1.674 12.427 ( -1.240 1.589 0.000) 2.015 12.511 ( 0.983 0.345 0.000) 1.042 12.542 ( -1.605 0.393 0.000) 1.652 12.616 ( -0.702 -2.317 0.000) 2.421 12.621 ( -1.169 -2.472 0.000) 2.734 12.911 ( 2.210 2.669 0.000) 3.465 12.958 ( -2.078 2.729 0.000) 3.430 13.106 ( 2.810 -2.524 0.000) 3.777 13.135 ( 0.181 0.073 0.000) 0.195 13.150 ( -0.245 0.448 0.000) 0.511 13.159 ( -1.093 -1.265 0.000) 1.672 13.178 ( 0.649 -0.367 0.000) 0.746 13.195 ( -0.858 -1.711 0.000) 1.914 ======================= Grid point 10 (7/27) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.649 ( 0.000 16.786 0.000) 16.786 0.665 ( 0.000 20.170 0.000) 20.170 0.945 ( 0.000 -14.396 0.000) 14.396 0.948 ( 0.000 6.207 0.000) 6.207 1.108 ( 0.000 -6.981 0.000) 6.981 1.142 ( 0.000 14.539 0.000) 14.539 1.171 ( 0.000 3.065 0.000) 3.065 1.382 ( 0.000 7.670 0.000) 7.670 1.393 ( 0.000 -3.795 0.000) 3.795 1.460 ( 0.000 -6.242 0.000) 6.242 1.576 ( 0.000 -3.625 0.000) 3.625 1.592 ( 0.000 -3.354 0.000) 3.354 1.620 ( 0.000 4.769 0.000) 4.769 1.710 ( 0.000 -4.869 0.000) 4.869 1.853 ( 0.000 0.964 0.000) 0.964 1.909 ( 0.000 -5.565 0.000) 5.565 1.953 ( 0.000 -1.338 0.000) 1.338 1.960 ( 0.000 -1.530 0.000) 1.530 2.002 ( 0.000 -3.525 0.000) 3.525 2.018 ( 0.000 -4.138 0.000) 4.138 2.141 ( 0.000 -0.070 0.000) 0.070 2.175 ( 0.000 -2.702 0.000) 2.702 2.382 ( 0.000 6.007 0.000) 6.007 2.428 ( 0.000 4.458 0.000) 4.458 2.468 ( 0.000 5.004 0.000) 5.004 2.514 ( 0.000 -0.074 0.000) 0.074 2.538 ( 0.000 1.596 0.000) 1.596 2.604 ( 0.000 4.468 0.000) 4.468 2.653 ( 0.000 -7.255 0.000) 7.255 2.666 ( 0.000 -0.599 0.000) 0.599 2.716 ( 0.000 2.521 0.000) 2.521 2.732 ( 0.000 0.188 0.000) 0.188 2.768 ( 0.000 -2.983 0.000) 2.983 2.781 ( 0.000 -3.809 0.000) 3.809 2.898 ( 0.000 -0.413 0.000) 0.413 2.935 ( 0.000 -3.718 0.000) 3.718 2.978 ( 0.000 4.091 0.000) 4.091 3.007 ( 0.000 0.161 0.000) 0.161 3.100 ( 0.000 1.595 0.000) 1.595 3.129 ( 0.000 -0.943 0.000) 0.943 3.152 ( 0.000 -0.908 0.000) 0.908 3.162 ( 0.000 -1.620 0.000) 1.620 3.207 ( 0.000 -0.518 0.000) 0.518 3.269 ( 0.000 -5.817 0.000) 5.817 3.395 ( 0.000 1.442 0.000) 1.442 3.400 ( 0.000 0.622 0.000) 0.622 3.408 ( 0.000 -0.208 0.000) 0.208 3.427 ( 0.000 -1.769 0.000) 1.769 3.600 ( 0.000 2.748 0.000) 2.748 3.624 ( 0.000 -0.039 0.000) 0.039 3.693 ( 0.000 5.048 0.000) 5.048 3.715 ( 0.000 6.836 0.000) 6.836 3.756 ( 0.000 3.658 0.000) 3.658 3.795 ( 0.000 -5.423 0.000) 5.423 3.867 ( 0.000 -0.546 0.000) 0.546 3.910 ( 0.000 -4.027 0.000) 4.027 4.058 ( 0.000 2.592 0.000) 2.592 4.071 ( 0.000 2.058 0.000) 2.058 4.110 ( 0.000 -1.832 0.000) 1.832 4.122 ( 0.000 -3.541 0.000) 3.541 4.660 ( 0.000 1.665 0.000) 1.665 4.694 ( 0.000 -1.944 0.000) 1.944 4.803 ( 0.000 1.603 0.000) 1.603 4.832 ( 0.000 -1.617 0.000) 1.617 4.972 ( 0.000 3.867 0.000) 3.867 4.998 ( 0.000 2.195 0.000) 2.195 5.042 ( 0.000 -2.350 0.000) 2.350 5.050 ( 0.000 -4.478 0.000) 4.478 5.175 ( 0.000 1.529 0.000) 1.529 5.191 ( 0.000 -0.073 0.000) 0.073 5.195 ( 0.000 1.461 0.000) 1.461 5.231 ( 0.000 -1.982 0.000) 1.982 5.331 ( 0.000 0.372 0.000) 0.372 5.349 ( 0.000 -1.485 0.000) 1.485 5.359 ( 0.000 3.409 0.000) 3.409 5.415 ( 0.000 -2.447 0.000) 2.447 5.513 ( 0.000 3.726 0.000) 3.726 5.517 ( 0.000 0.087 0.000) 0.087 5.519 ( 0.000 -0.110 0.000) 0.110 5.576 ( 0.000 -2.875 0.000) 2.875 12.379 ( 0.000 0.629 0.000) 0.629 12.386 ( 0.000 -0.187 0.000) 0.187 12.432 ( 0.000 0.455 0.000) 0.455 12.439 ( 0.000 -0.116 0.000) 0.116 12.580 ( 0.000 4.203 0.000) 4.203 12.622 ( 0.000 2.531 0.000) 2.531 12.668 ( 0.000 -2.300 0.000) 2.300 12.672 ( 0.000 -5.315 0.000) 5.315 12.890 ( 0.000 2.411 0.000) 2.411 12.941 ( 0.000 -2.842 0.000) 2.842 13.073 ( 0.000 2.665 0.000) 2.665 13.118 ( 0.000 -2.105 0.000) 2.105 13.145 ( 0.000 0.972 0.000) 0.972 13.157 ( 0.000 0.171 0.000) 0.171 13.161 ( 0.000 -0.272 0.000) 0.272 13.163 ( 0.000 -0.879 0.000) 0.879 ======================= Grid point 11 (8/27) ======================= q-point: ( 0.20 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.723 ( 6.143 11.333 0.000) 12.891 0.752 ( 8.791 14.816 0.000) 17.228 0.913 ( -1.493 -4.213 0.000) 4.469 1.016 ( 5.927 -12.162 0.000) 13.530 1.174 ( 1.094 13.854 0.000) 13.897 1.205 ( 9.375 8.533 0.000) 12.677 1.260 ( -3.617 4.806 0.000) 6.015 1.318 ( 8.842 0.662 0.000) 8.866 1.386 ( -7.127 -6.219 0.000) 9.459 1.451 ( 1.120 -12.565 0.000) 12.615 1.518 ( -8.783 5.709 0.000) 10.475 1.625 ( -7.214 -5.288 0.000) 8.945 1.651 ( 9.448 7.324 0.000) 11.954 1.743 ( 8.454 -1.651 0.000) 8.614 1.810 ( -2.507 2.879 0.000) 3.817 1.884 ( -2.566 -4.997 0.000) 5.617 1.909 ( -2.303 1.995 0.000) 3.047 1.949 ( -0.190 -1.280 0.000) 1.294 1.973 ( 0.926 -2.695 0.000) 2.850 2.031 ( -0.153 -9.465 0.000) 9.466 2.191 ( 3.283 2.931 0.000) 4.401 2.249 ( 4.584 -3.394 0.000) 5.704 2.295 ( -4.774 7.919 0.000) 9.247 2.423 ( -3.033 -4.425 0.000) 5.364 2.447 ( -1.347 6.111 0.000) 6.258 2.531 ( 1.004 -1.892 0.000) 2.142 2.547 ( 0.527 5.345 0.000) 5.371 2.604 ( -0.122 1.310 0.000) 1.315 2.629 ( -0.775 -0.839 0.000) 1.142 2.646 ( -1.981 -5.384 0.000) 5.737 2.691 ( -1.439 2.460 0.000) 2.850 2.722 ( 0.402 2.518 0.000) 2.550 2.743 ( -1.818 -2.845 0.000) 3.376 2.797 ( -0.291 -5.383 0.000) 5.391 2.894 ( -1.170 0.165 0.000) 1.182 2.924 ( -1.497 -2.688 0.000) 3.077 2.996 ( 1.512 4.422 0.000) 4.674 3.038 ( 2.137 -0.248 0.000) 2.151 3.074 ( -1.874 0.520 0.000) 1.944 3.094 ( -2.016 -1.154 0.000) 2.323 3.154 ( 0.661 0.039 0.000) 0.662 3.177 ( 1.467 -2.087 0.000) 2.551 3.217 ( 0.956 1.373 0.000) 1.673 3.285 ( 0.964 -4.283 0.000) 4.390 3.425 ( 1.579 0.578 0.000) 1.682 3.427 ( -0.173 0.425 0.000) 0.458 3.429 ( 1.460 0.181 0.000) 1.472 3.455 ( 1.144 -2.229 0.000) 2.505 3.603 ( 1.670 2.024 0.000) 2.624 3.628 ( 2.659 -0.218 0.000) 2.668 3.713 ( -0.231 6.447 0.000) 6.451 3.730 ( 1.982 3.173 0.000) 3.742 3.769 ( 0.815 2.984 0.000) 3.093 3.813 ( 1.456 -4.791 0.000) 5.007 3.829 ( -2.571 1.372 0.000) 2.914 3.913 ( -0.132 -5.164 0.000) 5.166 4.053 ( -0.728 1.376 0.000) 1.557 4.069 ( -0.885 1.222 0.000) 1.509 4.083 ( -2.029 -0.176 0.000) 2.037 4.098 ( -2.071 -2.789 0.000) 3.474 4.652 ( -0.287 2.189 0.000) 2.208 4.698 ( 0.482 -2.632 0.000) 2.676 4.784 ( -1.751 1.628 0.000) 2.391 4.814 ( -1.481 -1.633 0.000) 2.205 4.990 ( 1.560 3.540 0.000) 3.869 5.015 ( 1.626 2.703 0.000) 3.155 5.060 ( 1.448 -2.188 0.000) 2.624 5.061 ( 0.953 -3.961 0.000) 4.074 5.155 ( -1.072 1.172 0.000) 1.589 5.169 ( -1.771 -0.025 0.000) 1.771 5.196 ( -0.132 0.938 0.000) 0.948 5.219 ( -1.191 -1.192 0.000) 1.685 5.359 ( 0.220 3.390 0.000) 3.397 5.364 ( 2.633 0.975 0.000) 2.808 5.401 ( 3.294 -2.886 0.000) 4.379 5.415 ( 0.133 -2.430 0.000) 2.433 5.491 ( -1.893 3.326 0.000) 3.827 5.509 ( -0.726 0.504 0.000) 0.884 5.520 ( -0.059 -0.752 0.000) 0.755 5.552 ( -2.000 -3.176 0.000) 3.754 12.384 ( 0.546 0.881 0.000) 1.037 12.396 ( 0.855 -0.237 0.000) 0.887 12.433 ( 0.052 1.220 0.000) 1.221 12.448 ( 0.609 -0.306 0.000) 0.682 12.554 ( -2.032 3.405 0.000) 3.965 12.598 ( -1.952 1.699 0.000) 2.588 12.622 ( -3.411 -3.376 0.000) 4.799 12.631 ( -2.742 -1.872 0.000) 3.320 12.918 ( 2.220 3.024 0.000) 3.752 12.979 ( 2.906 -3.357 0.000) 4.440 13.055 ( -1.358 3.216 0.000) 3.491 13.115 ( -0.517 -3.025 0.000) 3.069 13.151 ( 0.370 0.653 0.000) 0.751 13.159 ( 0.114 0.290 0.000) 0.311 13.164 ( 0.230 -0.288 0.000) 0.368 13.168 ( 0.373 -0.981 0.000) 1.050 ======================= Grid point 12 (9/27) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.903 ( 8.482 4.079 0.000) 9.412 0.967 ( 6.921 -3.493 0.000) 7.753 0.990 ( 12.139 10.750 0.000) 16.215 1.053 ( -5.614 7.176 0.000) 9.111 1.185 ( -9.252 -4.823 0.000) 10.434 1.220 ( 7.957 -9.204 0.000) 12.166 1.279 ( -12.419 7.943 0.000) 14.742 1.301 ( 3.197 6.939 0.000) 7.640 1.323 ( 0.399 8.653 0.000) 8.662 1.439 ( -8.988 -7.242 0.000) 11.543 1.497 ( 2.774 -10.691 0.000) 11.045 1.503 ( 4.703 -5.665 0.000) 7.363 1.798 ( 2.641 5.300 0.000) 5.922 1.835 ( 5.236 6.217 0.000) 8.128 1.861 ( 0.848 1.510 0.000) 1.732 1.862 ( 0.604 4.887 0.000) 4.924 1.897 ( 0.580 2.940 0.000) 2.996 1.931 ( -2.076 0.125 0.000) 2.080 2.017 ( 3.237 -5.967 0.000) 6.789 2.044 ( 0.805 -9.622 0.000) 9.655 2.229 ( -0.607 6.857 0.000) 6.884 2.237 ( 0.365 6.657 0.000) 6.667 2.332 ( 1.950 -2.141 0.000) 2.895 2.352 ( -2.017 -4.550 0.000) 4.977 2.438 ( 2.000 0.894 0.000) 2.191 2.506 ( -3.395 0.907 0.000) 3.514 2.513 ( -1.874 -5.707 0.000) 6.007 2.560 ( -5.217 -5.366 0.000) 7.484 2.620 ( 2.272 2.585 0.000) 3.442 2.668 ( -1.522 2.476 0.000) 2.906 2.670 ( 2.737 -2.386 0.000) 3.631 2.708 ( -1.190 -1.363 0.000) 1.810 2.748 ( 2.116 1.829 0.000) 2.797 2.797 ( 1.352 -3.405 0.000) 3.663 2.823 ( -4.497 1.335 0.000) 4.691 2.860 ( -3.765 -2.298 0.000) 4.411 3.030 ( 1.334 3.335 0.000) 3.592 3.049 ( -0.559 1.422 0.000) 1.528 3.075 ( 1.032 -1.798 0.000) 2.073 3.081 ( 0.240 -2.406 0.000) 2.418 3.183 ( 2.054 1.565 0.000) 2.582 3.224 ( 2.737 -2.268 0.000) 3.555 3.225 ( -0.982 2.445 0.000) 2.634 3.279 ( -1.801 -2.439 0.000) 3.032 3.410 ( 0.288 2.336 0.000) 2.354 3.434 ( -0.860 1.977 0.000) 2.156 3.457 ( 0.768 -0.327 0.000) 0.835 3.461 ( 0.096 -1.915 0.000) 1.918 3.680 ( 3.891 0.894 0.000) 3.992 3.704 ( 3.027 -0.680 0.000) 3.102 3.712 ( 0.195 3.156 0.000) 3.162 3.758 ( -2.186 -1.405 0.000) 2.599 3.761 ( 1.109 3.907 0.000) 4.061 3.790 ( -1.035 6.370 0.000) 6.453 3.854 ( 2.211 -4.806 0.000) 5.290 3.896 ( -1.486 -4.850 0.000) 5.073 4.016 ( -2.002 2.953 0.000) 3.567 4.021 ( -1.914 0.813 0.000) 2.080 4.057 ( -0.923 -2.234 0.000) 2.417 4.060 ( -0.834 -1.836 0.000) 2.017 4.667 ( 1.892 2.568 0.000) 3.190 4.721 ( 1.790 -3.074 0.000) 3.557 4.727 ( -3.219 2.188 0.000) 3.892 4.771 ( -2.441 -2.339 0.000) 3.381 5.032 ( 2.116 2.627 0.000) 3.373 5.056 ( 1.006 1.910 0.000) 2.159 5.085 ( 0.970 -2.787 0.000) 2.951 5.089 ( 0.712 -1.346 0.000) 1.523 5.137 ( 0.043 0.782 0.000) 0.783 5.150 ( 0.638 -0.529 0.000) 0.829 5.176 ( -2.380 0.281 0.000) 2.397 5.180 ( -1.597 0.008 0.000) 1.597 5.380 ( 1.851 3.040 0.000) 3.559 5.418 ( 1.296 0.996 0.000) 1.635 5.425 ( 0.800 -1.752 0.000) 1.926 5.437 ( -1.878 1.302 0.000) 2.285 5.456 ( 1.025 0.338 0.000) 1.080 5.485 ( -1.438 0.920 0.000) 1.707 5.513 ( -0.893 -3.842 0.000) 3.945 5.515 ( -0.447 -2.191 0.000) 2.237 12.403 ( 1.196 1.480 0.000) 1.903 12.421 ( 1.411 -0.035 0.000) 1.412 12.428 ( -0.738 2.018 0.000) 2.149 12.449 ( -0.832 0.122 0.000) 0.841 12.525 ( 0.102 1.464 0.000) 1.467 12.553 ( -1.972 0.802 0.000) 2.129 12.567 ( -1.184 -2.687 0.000) 2.936 12.577 ( -1.839 -1.881 0.000) 2.630 12.971 ( 2.488 3.628 0.000) 4.399 13.019 ( -1.948 3.647 0.000) 4.135 13.043 ( 2.730 -3.859 0.000) 4.727 13.091 ( -1.697 -3.827 0.000) 4.187 13.158 ( 0.237 0.799 0.000) 0.834 13.160 ( 0.000 0.581 0.000) 0.581 13.170 ( 0.281 -0.460 0.000) 0.539 13.173 ( 0.043 -0.848 0.000) 0.849 ======================= Grid point 25 (10/27) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.292 ( 0.000 0.000 12.131) 12.131 0.342 ( 0.000 0.000 15.576) 15.576 0.622 ( 0.000 0.000 26.928) 26.928 0.794 ( 0.000 0.000 -6.202) 6.202 0.871 ( 0.000 0.000 5.008) 5.008 1.087 ( 0.000 0.000 -4.983) 4.983 1.269 ( 0.000 0.000 0.982) 0.982 1.336 ( 0.000 0.000 3.217) 3.217 1.366 ( 0.000 0.000 8.280) 8.280 1.551 ( 0.000 0.000 2.506) 2.506 1.604 ( 0.000 0.000 3.948) 3.948 1.671 ( 0.000 0.000 0.607) 0.607 1.691 ( 0.000 0.000 4.573) 4.573 1.774 ( 0.000 0.000 -4.886) 4.886 1.781 ( 0.000 0.000 -6.066) 6.066 1.871 ( 0.000 0.000 -2.918) 2.918 2.035 ( 0.000 0.000 -0.901) 0.901 2.072 ( 0.000 0.000 0.805) 0.805 2.092 ( 0.000 0.000 -5.801) 5.801 2.097 ( 0.000 0.000 1.309) 1.309 2.140 ( 0.000 0.000 -4.203) 4.203 2.153 ( 0.000 0.000 -1.627) 1.627 2.227 ( 0.000 0.000 -1.437) 1.437 2.331 ( 0.000 0.000 1.464) 1.464 2.380 ( 0.000 0.000 -3.846) 3.846 2.438 ( 0.000 0.000 4.415) 4.415 2.447 ( 0.000 0.000 -1.223) 1.223 2.551 ( 0.000 0.000 0.532) 0.532 2.602 ( 0.000 0.000 0.363) 0.363 2.678 ( 0.000 0.000 1.920) 1.920 2.755 ( 0.000 0.000 5.726) 5.726 2.774 ( 0.000 0.000 -1.977) 1.977 2.792 ( 0.000 0.000 1.034) 1.034 2.845 ( 0.000 0.000 -1.773) 1.773 2.941 ( 0.000 0.000 0.173) 0.173 3.033 ( 0.000 0.000 1.719) 1.719 3.058 ( 0.000 0.000 3.636) 3.636 3.062 ( 0.000 0.000 1.122) 1.122 3.104 ( 0.000 0.000 3.158) 3.158 3.190 ( 0.000 0.000 4.797) 4.797 3.288 ( 0.000 0.000 -1.361) 1.361 3.299 ( 0.000 0.000 -1.170) 1.170 3.323 ( 0.000 0.000 -2.533) 2.533 3.351 ( 0.000 0.000 -3.389) 3.389 3.377 ( 0.000 0.000 -3.531) 3.531 3.435 ( 0.000 0.000 -0.806) 0.806 3.445 ( 0.000 0.000 0.384) 0.384 3.453 ( 0.000 0.000 0.064) 0.064 3.483 ( 0.000 0.000 6.236) 6.236 3.518 ( 0.000 0.000 -5.519) 5.519 3.598 ( 0.000 0.000 0.902) 0.902 3.621 ( 0.000 0.000 -2.859) 2.859 3.623 ( 0.000 0.000 1.144) 1.144 3.870 ( 0.000 0.000 -2.236) 2.236 3.894 ( 0.000 0.000 2.270) 2.270 3.930 ( 0.000 0.000 -2.773) 2.773 4.094 ( 0.000 0.000 3.171) 3.171 4.113 ( 0.000 0.000 4.807) 4.807 4.136 ( 0.000 0.000 -5.059) 5.059 4.158 ( 0.000 0.000 -3.061) 3.061 4.639 ( 0.000 0.000 1.091) 1.091 4.753 ( 0.000 0.000 -1.045) 1.045 4.756 ( 0.000 0.000 -0.423) 0.423 4.848 ( 0.000 0.000 -2.764) 2.764 4.868 ( 0.000 0.000 0.335) 0.335 4.885 ( 0.000 0.000 -0.038) 0.038 5.096 ( 0.000 0.000 -0.295) 0.295 5.128 ( 0.000 0.000 -0.475) 0.475 5.166 ( 0.000 0.000 -0.080) 0.080 5.229 ( 0.000 0.000 0.341) 0.341 5.242 ( 0.000 0.000 -1.376) 1.376 5.256 ( 0.000 0.000 -0.689) 0.689 5.260 ( 0.000 0.000 2.384) 2.384 5.339 ( 0.000 0.000 0.503) 0.503 5.378 ( 0.000 0.000 -0.888) 0.888 5.431 ( 0.000 0.000 1.379) 1.379 5.432 ( 0.000 0.000 -2.038) 2.038 5.496 ( 0.000 0.000 0.245) 0.245 5.516 ( 0.000 0.000 -0.334) 0.334 5.520 ( 0.000 0.000 -0.242) 0.242 12.350 ( 0.000 0.000 0.376) 0.376 12.386 ( 0.000 0.000 -0.376) 0.376 12.389 ( 0.000 0.000 -2.138) 2.138 12.412 ( 0.000 0.000 -1.769) 1.769 12.492 ( 0.000 0.000 0.146) 0.146 12.570 ( 0.000 0.000 0.407) 0.407 12.663 ( 0.000 0.000 3.456) 3.456 12.809 ( 0.000 0.000 -0.950) 0.950 12.847 ( 0.000 0.000 1.310) 1.310 12.970 ( 0.000 0.000 -1.396) 1.396 13.024 ( 0.000 0.000 1.111) 1.111 13.066 ( 0.000 0.000 -0.409) 0.409 13.135 ( 0.000 0.000 0.990) 0.990 13.179 ( 0.000 0.000 -0.027) 0.027 13.179 ( 0.000 0.000 0.974) 0.974 13.294 ( 0.000 0.000 -1.057) 1.057 ======================= Grid point 26 (11/27) ======================= q-point: ( 0.20 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.401 ( 8.007 0.000 4.635) 9.252 0.525 ( 11.141 0.000 12.958) 17.089 0.720 ( -3.816 0.000 -5.118) 6.384 0.929 ( 24.095 0.000 14.914) 28.337 0.985 ( 7.861 0.000 4.578) 9.097 1.233 ( 10.563 0.000 -3.972) 11.285 1.300 ( 1.990 0.000 0.773) 2.135 1.356 ( 1.394 0.000 2.813) 3.140 1.405 ( 3.298 0.000 5.511) 6.422 1.447 ( -8.467 0.000 1.866) 8.670 1.612 ( -6.239 0.000 3.940) 7.379 1.631 ( 2.910 0.000 3.598) 4.628 1.665 ( -0.349 0.000 1.311) 1.356 1.751 ( -2.098 0.000 -3.131) 3.768 1.784 ( -0.113 0.000 -5.334) 5.335 1.865 ( -1.067 0.000 -0.572) 1.210 1.922 ( -9.019 0.000 -2.323) 9.313 2.004 ( -4.105 0.000 -1.308) 4.308 2.012 ( -1.819 0.000 0.194) 1.829 2.078 ( -0.484 0.000 1.000) 1.111 2.199 ( 2.337 0.000 -1.702) 2.891 2.287 ( 1.435 0.000 -3.261) 3.563 2.300 ( 8.368 0.000 -0.535) 8.385 2.302 ( 0.657 0.000 2.287) 2.379 2.469 ( 5.477 0.000 -0.416) 5.493 2.473 ( 0.844 0.000 -3.936) 4.026 2.476 ( 3.835 0.000 -0.089) 3.836 2.517 ( -1.881 0.000 1.830) 2.624 2.588 ( -0.033 0.000 -0.061) 0.070 2.671 ( -0.957 0.000 1.954) 2.175 2.759 ( -0.362 0.000 -1.073) 1.133 2.789 ( -0.324 0.000 -0.411) 0.523 2.804 ( 2.092 0.000 5.089) 5.502 2.820 ( -2.283 0.000 -1.698) 2.845 2.916 ( -6.734 0.000 5.067) 8.427 2.973 ( 2.947 0.000 -0.993) 3.110 3.000 ( -4.183 0.000 0.128) 4.185 3.104 ( 3.414 0.000 1.298) 3.653 3.121 ( -1.482 0.000 5.562) 5.756 3.184 ( -4.202 0.000 5.592) 6.995 3.236 ( -1.323 0.000 -0.231) 1.343 3.257 ( -3.351 0.000 -1.311) 3.599 3.289 ( 0.348 0.000 -1.946) 1.976 3.306 ( -3.627 0.000 -1.388) 3.884 3.357 ( -1.440 0.000 -4.712) 4.927 3.410 ( -0.463 0.000 0.844) 0.962 3.435 ( -0.118 0.000 -1.731) 1.735 3.450 ( 3.216 0.000 -0.119) 3.218 3.513 ( 2.108 0.000 -1.539) 2.611 3.562 ( -2.202 0.000 -0.299) 2.222 3.612 ( 0.869 0.000 1.215) 1.494 3.642 ( 1.789 0.000 -5.613) 5.891 3.656 ( 2.602 0.000 1.794) 3.161 3.854 ( -1.932 0.000 -0.742) 2.069 3.894 ( 0.218 0.000 1.533) 1.549 3.937 ( -0.654 0.000 -0.018) 0.654 3.980 ( -1.871 0.000 -3.038) 3.568 4.122 ( -3.237 0.000 -2.828) 4.298 4.127 ( 1.427 0.000 5.150) 5.344 4.188 ( 1.498 0.000 3.965) 4.238 4.611 ( -1.073 0.000 0.631) 1.245 4.713 ( -2.205 0.000 -1.750) 2.815 4.779 ( 1.097 0.000 -0.262) 1.128 4.849 ( -1.054 0.000 -1.952) 2.219 4.898 ( 2.685 0.000 0.251) 2.697 4.921 ( 3.153 0.000 -0.223) 3.161 5.101 ( 0.527 0.000 -0.601) 0.799 5.140 ( 1.115 0.000 -0.508) 1.225 5.147 ( -1.928 0.000 0.219) 1.940 5.176 ( -1.696 0.000 0.379) 1.738 5.214 ( -2.602 0.000 -1.081) 2.818 5.218 ( -0.828 0.000 -0.325) 0.890 5.270 ( 1.059 0.000 2.036) 2.295 5.371 ( 2.530 0.000 0.963) 2.707 5.407 ( -1.733 0.000 0.714) 1.874 5.439 ( 0.294 0.000 -1.238) 1.273 5.488 ( -0.691 0.000 -0.001) 0.691 5.502 ( -0.973 0.000 0.236) 1.001 5.533 ( 1.045 0.000 -0.700) 1.257 5.574 ( 5.201 0.000 -7.084) 8.788 12.356 ( 0.474 0.000 0.345) 0.586 12.361 ( -0.953 0.000 -0.378) 1.026 12.385 ( -0.120 0.000 -0.259) 0.286 12.413 ( -0.402 0.000 -2.443) 2.476 12.491 ( -0.360 0.000 -0.358) 0.508 12.563 ( -1.176 0.000 -0.758) 1.399 12.643 ( -0.660 0.000 2.415) 2.504 12.723 ( -3.967 0.000 1.655) 4.299 12.857 ( 0.916 0.000 1.004) 1.359 12.956 ( -1.183 0.000 -1.171) 1.665 13.068 ( 3.233 0.000 0.780) 3.326 13.100 ( 1.365 0.000 -1.581) 2.089 13.149 ( 0.816 0.000 0.870) 1.193 13.167 ( -0.727 0.000 0.506) 0.885 13.182 ( 0.311 0.000 0.468) 0.562 13.291 ( -0.781 0.000 0.587) 0.977 ======================= Grid point 27 (12/27) ======================= q-point: ( 0.40 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.564 ( 6.087 0.000 -2.736) 6.673 0.654 ( -2.794 0.000 -5.264) 5.960 0.808 ( 14.842 0.000 7.285) 16.533 1.132 ( -13.862 0.000 3.416) 14.277 1.180 ( 9.605 0.000 5.225) 10.934 1.319 ( -1.044 0.000 0.799) 1.315 1.374 ( 0.222 0.000 2.442) 2.452 1.442 ( -7.999 0.000 5.801) 9.881 1.456 ( 18.167 0.000 5.283) 18.920 1.486 ( 6.076 0.000 -1.780) 6.331 1.516 ( 7.156 0.000 -3.033) 7.772 1.660 ( 0.603 0.000 3.955) 4.000 1.685 ( 1.711 0.000 1.151) 2.062 1.714 ( -1.576 0.000 0.716) 1.731 1.740 ( -4.115 0.000 -0.861) 4.204 1.797 ( -7.772 0.000 2.089) 8.048 1.816 ( 1.417 0.000 -4.041) 4.282 1.900 ( -5.124 0.000 -2.641) 5.765 1.990 ( 0.149 0.000 3.598) 3.601 2.037 ( -2.893 0.000 4.073) 4.997 2.235 ( 1.167 0.000 -1.186) 1.664 2.264 ( -1.338 0.000 0.066) 1.340 2.379 ( 3.711 0.000 -1.584) 4.035 2.448 ( -2.427 0.000 0.384) 2.457 2.454 ( 5.055 0.000 -0.035) 5.055 2.503 ( -0.753 0.000 0.326) 0.820 2.536 ( 3.354 0.000 -3.152) 4.603 2.562 ( 4.112 0.000 -0.620) 4.159 2.623 ( -3.678 0.000 -1.319) 3.907 2.690 ( -2.670 0.000 -1.041) 2.866 2.703 ( 3.312 0.000 -2.462) 4.127 2.761 ( 1.418 0.000 2.587) 2.951 2.801 ( -1.134 0.000 -1.296) 1.722 2.809 ( -1.878 0.000 5.226) 5.553 2.843 ( 0.667 0.000 0.422) 0.789 2.895 ( -4.834 0.000 -1.683) 5.118 3.061 ( 4.825 0.000 -2.130) 5.274 3.064 ( -2.339 0.000 6.152) 6.581 3.081 ( -3.575 0.000 7.148) 7.992 3.166 ( -4.414 0.000 -2.196) 4.930 3.185 ( 3.108 0.000 1.364) 3.394 3.243 ( -2.293 0.000 0.249) 2.306 3.257 ( 1.585 0.000 -0.977) 1.862 3.288 ( -0.946 0.000 -1.883) 2.107 3.346 ( 0.940 0.000 -3.868) 3.980 3.383 ( -1.916 0.000 -2.808) 3.399 3.449 ( 1.209 0.000 -1.402) 1.851 3.494 ( -3.059 0.000 -0.078) 3.060 3.521 ( 2.420 0.000 -1.297) 2.745 3.543 ( 0.406 0.000 -1.522) 1.576 3.642 ( 2.214 0.000 2.471) 3.318 3.685 ( -0.723 0.000 2.583) 2.683 3.692 ( 3.253 0.000 -3.505) 4.782 3.777 ( -4.271 0.000 -0.749) 4.337 3.929 ( 3.448 0.000 -0.707) 3.520 3.945 ( 1.378 0.000 -0.995) 1.700 3.971 ( -0.696 0.000 -2.721) 2.809 4.028 ( -5.070 0.000 -2.158) 5.510 4.167 ( 1.956 0.000 5.536) 5.871 4.198 ( -0.622 0.000 5.682) 5.715 4.616 ( 1.489 0.000 -0.063) 1.491 4.663 ( -2.471 0.000 -1.473) 2.877 4.795 ( 0.677 0.000 -0.481) 0.831 4.818 ( -1.438 0.000 -1.144) 1.837 4.973 ( 3.865 0.000 0.211) 3.871 5.003 ( 3.261 0.000 -0.463) 3.294 5.091 ( -2.260 0.000 0.379) 2.291 5.119 ( 1.129 0.000 -0.754) 1.358 5.136 ( -4.269 0.000 -0.622) 4.314 5.146 ( -1.296 0.000 -0.591) 1.425 5.171 ( 1.497 0.000 -0.415) 1.554 5.199 ( -1.017 0.000 -0.640) 1.201 5.307 ( 2.265 0.000 1.564) 2.752 5.360 ( -2.495 0.000 1.202) 2.769 5.428 ( 2.477 0.000 1.010) 2.675 5.450 ( 0.745 0.000 -1.147) 1.367 5.469 ( -0.976 0.000 -0.578) 1.134 5.474 ( -1.704 0.000 0.645) 1.822 5.564 ( 1.803 0.000 -1.020) 2.072 5.601 ( -1.133 0.000 -2.725) 2.951 12.362 ( 0.939 0.000 -0.991) 1.365 12.368 ( 0.627 0.000 0.227) 0.667 12.380 ( -0.412 0.000 -0.000) 0.412 12.392 ( -1.501 0.000 -1.522) 2.138 12.488 ( 0.529 0.000 -2.163) 2.227 12.519 ( -2.176 0.000 -2.642) 3.423 12.649 ( 0.779 0.000 2.011) 2.156 12.670 ( -1.352 0.000 1.912) 2.342 12.885 ( 1.620 0.000 0.260) 1.641 12.923 ( -1.779 0.000 -0.562) 1.865 13.123 ( 1.169 0.000 -0.407) 1.238 13.126 ( 1.167 0.000 -0.556) 1.293 13.150 ( -0.460 0.000 0.460) 0.650 13.154 ( -0.427 0.000 0.002) 0.427 13.208 ( 2.134 0.000 1.790) 2.785 13.258 ( -2.126 0.000 1.845) 2.815 ======================= Grid point 30 (13/27) ======================= q-point: ( 0.00 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.345 ( 0.000 10.627 9.225) 14.073 0.403 ( 0.000 9.204 8.184) 12.316 0.825 ( 0.000 13.181 8.111) 15.477 0.935 ( 0.000 10.839 -4.704) 11.815 0.938 ( 0.000 9.474 10.695) 14.288 1.143 ( 0.000 4.940 -5.321) 7.260 1.259 ( 0.000 -6.995 3.596) 7.866 1.328 ( 0.000 2.541 3.553) 4.368 1.366 ( 0.000 -5.437 -0.115) 5.438 1.582 ( 0.000 0.443 2.367) 2.408 1.611 ( 0.000 -7.843 -3.487) 8.584 1.643 ( 0.000 7.367 -3.278) 8.063 1.673 ( 0.000 -4.981 0.552) 5.012 1.705 ( 0.000 1.996 3.947) 4.423 1.795 ( 0.000 -0.776 -1.781) 1.943 1.874 ( 0.000 -1.081 -5.982) 6.078 1.976 ( 0.000 -5.460 -2.205) 5.889 1.983 ( 0.000 -3.714 -1.228) 3.912 2.073 ( 0.000 -1.493 -0.422) 1.551 2.087 ( 0.000 -5.385 -2.586) 5.974 2.171 ( 0.000 -0.675 -2.103) 2.209 2.235 ( 0.000 6.344 -0.958) 6.416 2.259 ( 0.000 6.086 -0.337) 6.095 2.369 ( 0.000 4.682 1.800) 5.016 2.378 ( 0.000 -2.399 4.671) 5.251 2.414 ( 0.000 2.556 -5.429) 6.001 2.503 ( 0.000 2.805 -0.643) 2.877 2.575 ( 0.000 2.350 3.279) 4.035 2.640 ( 0.000 3.046 0.789) 3.147 2.678 ( 0.000 -0.469 1.456) 1.530 2.746 ( 0.000 -2.925 -1.839) 3.455 2.762 ( 0.000 1.083 4.860) 4.979 2.816 ( 0.000 -2.708 -1.157) 2.945 2.851 ( 0.000 5.505 -0.889) 5.576 2.939 ( 0.000 -0.459 0.235) 0.516 3.011 ( 0.000 -2.672 0.807) 2.791 3.021 ( 0.000 -5.274 4.809) 7.137 3.037 ( 0.000 -2.839 2.467) 3.762 3.079 ( 0.000 -1.365 0.155) 1.374 3.184 ( 0.000 -0.732 3.728) 3.799 3.189 ( 0.000 -4.096 -1.331) 4.306 3.256 ( 0.000 -2.411 -0.533) 2.469 3.331 ( 0.000 -6.780 2.263) 7.148 3.347 ( 0.000 0.011 -1.005) 1.005 3.370 ( 0.000 -3.015 -0.892) 3.144 3.418 ( 0.000 -1.471 0.490) 1.550 3.441 ( 0.000 -0.826 -1.318) 1.556 3.458 ( 0.000 -1.050 4.008) 4.143 3.507 ( 0.000 3.639 -1.696) 4.015 3.524 ( 0.000 8.100 -1.933) 8.327 3.569 ( 0.000 -0.147 -0.629) 0.646 3.625 ( 0.000 2.369 0.819) 2.507 3.663 ( 0.000 0.072 -1.486) 1.487 3.833 ( 0.000 0.363 -1.553) 1.595 3.880 ( 0.000 -1.783 -0.491) 1.849 3.927 ( 0.000 -0.391 -1.858) 1.899 4.093 ( 0.000 -0.734 4.845) 4.901 4.102 ( 0.000 -0.835 2.549) 2.683 4.150 ( 0.000 0.390 -2.160) 2.195 4.157 ( 0.000 -0.362 -0.618) 0.716 4.631 ( 0.000 0.198 -0.000) 0.198 4.724 ( 0.000 -2.269 -1.014) 2.486 4.752 ( 0.000 0.599 -0.982) 1.150 4.830 ( 0.000 -1.516 -2.752) 3.142 4.905 ( 0.000 3.066 0.088) 3.067 4.934 ( 0.000 2.956 -1.264) 3.215 5.081 ( 0.000 -1.311 0.075) 1.313 5.123 ( 0.000 -1.106 -0.682) 1.299 5.176 ( 0.000 0.656 -0.278) 0.712 5.184 ( 0.000 -3.331 1.750) 3.763 5.198 ( 0.000 -1.469 0.543) 1.566 5.239 ( 0.000 -0.787 -1.505) 1.698 5.306 ( 0.000 3.064 1.282) 3.321 5.336 ( 0.000 -0.172 0.449) 0.481 5.371 ( 0.000 -0.708 -0.432) 0.830 5.431 ( 0.000 -0.495 -1.484) 1.565 5.457 ( 0.000 2.348 0.786) 2.476 5.505 ( 0.000 -0.089 -1.052) 1.056 5.521 ( 0.000 0.269 0.091) 0.284 5.572 ( 0.000 2.517 -1.818) 3.105 12.351 ( 0.000 0.575 -0.355) 0.676 12.373 ( 0.000 -0.415 -1.291) 1.357 12.414 ( 0.000 1.581 -0.571) 1.680 12.456 ( 0.000 2.409 -0.091) 2.411 12.492 ( 0.000 0.318 -1.333) 1.370 12.576 ( 0.000 0.455 -0.510) 0.684 12.698 ( 0.000 1.747 1.150) 2.092 12.772 ( 0.000 -3.176 0.237) 3.185 12.848 ( 0.000 0.778 0.683) 1.035 12.971 ( 0.000 -0.914 -1.751) 1.975 13.029 ( 0.000 1.074 0.883) 1.391 13.072 ( 0.000 0.386 -1.350) 1.404 13.137 ( 0.000 0.324 0.742) 0.809 13.174 ( 0.000 -0.444 -0.006) 0.444 13.180 ( 0.000 0.183 1.201) 1.215 13.255 ( 0.000 -2.801 1.527) 3.190 ======================= Grid point 31 (14/27) ======================= q-point: ( 0.20 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.482 ( 10.318 9.728 4.006) 14.735 0.630 ( 13.023 6.007 4.754) 15.109 0.831 ( -0.967 10.479 1.112) 10.582 0.902 ( 4.401 4.650 1.608) 6.601 1.150 ( 11.965 7.384 7.587) 15.977 1.202 ( 6.760 1.384 -1.792) 7.129 1.302 ( -0.811 -2.679 0.246) 2.810 1.326 ( 4.326 -5.655 4.992) 8.696 1.404 ( 0.207 0.793 1.760) 1.941 1.490 ( -5.996 3.103 -0.004) 6.751 1.593 ( -3.557 -1.682 4.080) 5.668 1.599 ( -0.251 -6.329 -2.290) 6.735 1.656 ( 0.070 3.852 0.056) 3.853 1.748 ( 2.998 1.481 0.905) 3.464 1.757 ( -2.626 -0.281 -1.213) 2.906 1.918 ( 0.462 -0.504 -1.436) 1.590 1.923 ( -2.593 -0.980 -2.750) 3.905 1.943 ( -3.558 -1.274 -1.310) 4.000 2.039 ( -0.229 -2.908 1.040) 3.096 2.111 ( -2.180 4.720 -0.690) 5.245 2.159 ( 2.135 -3.340 -2.585) 4.732 2.215 ( 0.727 -3.388 -1.217) 3.673 2.334 ( -1.306 3.019 2.565) 4.171 2.357 ( 3.993 0.606 0.642) 4.089 2.421 ( 3.609 1.041 -0.057) 3.757 2.470 ( 2.390 0.024 -4.180) 4.816 2.505 ( 0.088 1.433 -1.309) 1.943 2.567 ( 0.703 3.335 3.537) 4.912 2.622 ( -1.119 2.431 0.470) 2.717 2.674 ( -0.541 -0.415 0.985) 1.198 2.731 ( -0.820 -2.869 -0.678) 3.060 2.775 ( -0.105 -1.710 5.026) 5.310 2.791 ( -1.921 -1.400 -1.792) 2.977 2.854 ( -0.285 4.424 -1.328) 4.628 2.902 ( -4.575 -2.107 3.485) 6.125 2.954 ( -1.319 -0.440 -0.331) 1.430 3.007 ( 0.608 -0.315 1.168) 1.354 3.059 ( 0.404 -4.397 1.300) 4.602 3.099 ( 0.773 -3.041 2.944) 4.302 3.138 ( -3.106 -2.483 1.508) 4.253 3.199 ( 0.440 -1.482 2.004) 2.531 3.239 ( -1.543 -2.023 1.376) 2.892 3.257 ( -2.228 -1.240 0.283) 2.565 3.329 ( -1.391 -0.463 -1.196) 1.892 3.379 ( 0.973 -1.819 -0.870) 2.239 3.396 ( -0.846 2.085 -2.312) 3.226 3.442 ( -0.108 1.399 -1.518) 2.067 3.497 ( -1.790 1.898 0.098) 2.611 3.547 ( 2.950 2.202 -1.962) 4.171 3.571 ( 2.257 2.803 0.355) 3.616 3.588 ( 3.273 -0.223 -2.111) 3.901 3.637 ( 1.639 1.383 -0.509) 2.204 3.704 ( 2.212 0.955 -1.193) 2.688 3.798 ( -2.135 -0.034 -0.867) 2.305 3.892 ( 1.324 -2.003 -0.276) 2.416 3.947 ( 0.816 -1.569 -2.388) 2.972 4.042 ( -4.991 4.948 0.962) 7.094 4.089 ( -0.954 -1.944 1.310) 2.531 4.126 ( -0.205 -1.021 1.280) 1.651 4.172 ( 0.258 -1.477 3.681) 3.975 4.618 ( -0.588 0.874 0.065) 1.055 4.710 ( -1.319 -0.498 -2.246) 2.651 4.759 ( 0.582 -1.123 -0.182) 1.278 4.822 ( -0.777 -2.037 -2.049) 2.992 4.930 ( 2.175 2.726 0.090) 3.488 4.954 ( 2.090 2.668 -0.500) 3.426 5.087 ( 0.580 -1.316 -0.412) 1.496 5.127 ( 0.148 -2.119 -0.745) 2.251 5.148 ( -0.978 -0.881 0.867) 1.576 5.158 ( -1.552 0.676 0.020) 1.693 5.198 ( -0.139 -1.244 -0.057) 1.253 5.217 ( -2.031 -0.150 -1.246) 2.387 5.305 ( 0.398 2.776 1.127) 3.022 5.368 ( 2.360 -0.110 0.807) 2.496 5.419 ( -0.164 -0.090 -0.930) 0.948 5.445 ( -0.626 1.276 0.368) 1.468 5.455 ( 1.649 -1.912 -0.727) 2.628 5.508 ( 0.174 -0.376 0.170) 0.448 5.530 ( 0.613 -0.154 -0.280) 0.691 5.575 ( 0.321 -0.164 -2.961) 2.983 12.355 ( 0.368 0.622 -0.513) 0.886 12.375 ( 0.215 0.115 -1.225) 1.249 12.407 ( -0.426 2.109 0.184) 2.159 12.439 ( -1.356 2.378 -1.347) 3.051 12.491 ( -0.077 -0.061 -0.716) 0.722 12.566 ( -1.275 0.122 -1.227) 1.773 12.655 ( -2.601 0.639 1.173) 2.924 12.686 ( -4.238 -2.920 1.146) 5.272 12.880 ( 1.713 1.952 1.044) 2.799 12.978 ( -0.355 1.742 -1.465) 2.304 13.053 ( 2.618 -1.333 1.251) 3.193 13.097 ( 1.218 -0.356 -1.724) 2.141 13.149 ( 0.699 0.084 0.781) 1.052 13.170 ( -0.510 0.247 0.529) 0.775 13.179 ( 0.234 -0.265 0.658) 0.747 13.259 ( -0.254 -2.752 1.668) 3.228 ======================= Grid point 32 (15/27) ======================= q-point: ( 0.40 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.684 ( 6.596 10.349 -3.055) 12.647 0.770 ( -1.981 10.743 -5.640) 12.294 0.896 ( 11.637 8.349 5.794) 15.449 1.096 ( 10.940 -6.376 4.051) 13.294 1.177 ( -12.121 4.179 1.915) 12.963 1.262 ( -0.338 -4.199 1.176) 4.374 1.303 ( -0.362 -2.864 2.496) 3.816 1.360 ( -7.721 -6.265 4.301) 10.834 1.424 ( 5.861 -6.393 1.134) 8.747 1.516 ( 4.209 0.557 -1.144) 4.397 1.578 ( 5.756 1.373 4.626) 7.511 1.639 ( 3.515 -4.674 0.052) 5.848 1.688 ( 3.426 5.337 0.347) 6.352 1.731 ( -0.090 3.659 -1.147) 3.836 1.787 ( -0.076 4.348 0.932) 4.447 1.822 ( -3.624 2.324 0.205) 4.310 1.875 ( -2.456 0.186 -0.791) 2.587 1.904 ( -4.274 3.613 0.045) 5.597 2.032 ( 1.324 3.822 2.115) 4.565 2.086 ( -1.919 4.254 1.323) 4.851 2.203 ( 2.122 -3.156 -0.306) 3.816 2.231 ( -0.217 -4.838 -0.336) 4.854 2.341 ( 2.268 -0.958 0.172) 2.468 2.410 ( -2.939 -3.608 0.329) 4.665 2.443 ( 3.174 -1.744 -1.447) 3.899 2.486 ( 0.901 0.311 -1.176) 1.514 2.546 ( 0.734 -0.492 -2.629) 2.773 2.596 ( 2.170 2.058 0.964) 3.142 2.606 ( -2.508 -1.743 -2.541) 3.973 2.688 ( -5.440 -0.763 0.659) 5.533 2.701 ( 4.426 -1.015 0.035) 4.541 2.740 ( 1.545 -1.444 2.919) 3.605 2.773 ( -0.897 -0.984 1.154) 1.762 2.807 ( -2.104 0.079 2.045) 2.935 2.866 ( -0.014 1.200 -1.851) 2.206 2.900 ( -3.043 -0.271 0.786) 3.154 3.040 ( -0.546 -2.166 5.564) 5.996 3.050 ( -0.906 -0.940 1.533) 2.014 3.083 ( 1.815 0.867 -0.071) 2.013 3.137 ( -0.173 -3.787 -0.211) 3.797 3.175 ( -0.547 0.689 0.208) 0.904 3.205 ( -1.675 -1.114 -0.547) 2.084 3.263 ( 2.043 -0.268 1.122) 2.346 3.309 ( -1.499 0.501 -0.224) 1.596 3.366 ( -0.497 1.769 -3.137) 3.636 3.379 ( -1.210 0.178 -1.758) 2.142 3.447 ( 0.842 -0.615 -1.343) 1.700 3.468 ( -1.032 -0.098 0.263) 1.069 3.597 ( 1.281 5.597 -1.347) 5.898 3.602 ( 0.969 4.911 -2.330) 5.522 3.652 ( 2.815 0.456 -1.185) 3.088 3.707 ( 2.921 1.269 -0.909) 3.312 3.713 ( -0.668 2.461 0.816) 2.677 3.771 ( -0.812 -0.525 -1.156) 1.507 3.916 ( -0.108 -2.665 -1.470) 3.045 3.931 ( -1.921 -2.412 -3.286) 4.506 3.977 ( 0.725 2.745 1.352) 3.145 4.032 ( -3.477 0.229 -0.425) 3.510 4.143 ( 1.346 -2.259 4.679) 5.367 4.168 ( -0.739 -2.730 5.173) 5.896 4.627 ( 1.485 1.195 -0.222) 1.920 4.672 ( -2.223 0.963 -1.694) 2.956 4.771 ( 0.740 -2.229 -0.411) 2.385 4.796 ( -1.405 -2.048 -1.294) 2.801 4.991 ( 3.187 1.668 0.124) 3.599 5.017 ( 2.485 1.376 -0.476) 2.880 5.096 ( -0.663 -0.019 -0.061) 0.666 5.115 ( -0.398 -0.654 -0.556) 0.946 5.120 ( -0.586 -0.868 -0.913) 1.389 5.155 ( -2.829 0.559 -0.927) 3.029 5.163 ( 0.789 -0.561 -0.011) 0.968 5.186 ( -0.921 -0.988 -0.337) 1.392 5.333 ( 2.050 2.341 1.021) 3.275 5.383 ( -2.210 1.978 0.262) 2.978 5.420 ( 1.567 -0.343 0.602) 1.713 5.440 ( -0.163 -0.888 -0.543) 1.053 5.468 ( 0.649 0.417 0.068) 0.774 5.496 ( -1.328 0.992 1.137) 2.010 5.548 ( 1.146 -1.598 -0.708) 2.091 5.572 ( -0.794 -2.641 -1.681) 3.229 12.370 ( 1.176 0.944 -0.918) 1.765 12.385 ( 0.667 1.067 -0.559) 1.376 12.397 ( -0.636 1.959 0.351) 2.090 12.406 ( -1.592 1.333 -1.598) 2.621 12.492 ( 0.513 0.340 -2.202) 2.287 12.522 ( -2.148 0.338 -2.695) 3.463 12.623 ( -0.467 -2.514 1.379) 2.905 12.630 ( -1.218 -3.413 1.248) 3.833 12.918 ( 1.836 2.995 0.685) 3.579 12.956 ( -1.508 2.989 -0.218) 3.355 13.108 ( 1.731 -1.892 0.110) 2.567 13.118 ( 0.578 -0.919 -0.943) 1.438 13.154 ( -0.099 0.320 0.475) 0.581 13.158 ( -0.481 0.601 0.522) 0.930 13.199 ( 1.566 -0.843 1.527) 2.344 13.237 ( -1.631 -1.981 2.027) 3.270 ======================= Grid point 35 (16/27) ======================= q-point: ( 0.00 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.623 ( 0.000 16.082 0.712) 16.097 0.658 ( 0.000 15.035 -0.317) 15.038 0.941 ( 0.000 -4.708 -5.578) 7.299 0.946 ( 0.000 -11.394 0.281) 11.397 1.151 ( 0.000 6.571 3.062) 7.249 1.213 ( 0.000 8.246 8.583) 11.903 1.228 ( 0.000 5.063 -0.408) 5.079 1.332 ( 0.000 4.741 -2.022) 5.154 1.335 ( 0.000 -6.835 -0.194) 6.837 1.439 ( 0.000 -6.430 -1.169) 6.535 1.583 ( 0.000 -0.068 1.606) 1.608 1.604 ( 0.000 -2.546 2.626) 3.658 1.720 ( 0.000 2.517 3.271) 4.127 1.765 ( 0.000 -2.221 2.198) 3.124 1.783 ( 0.000 4.059 -3.051) 5.078 1.839 ( 0.000 -2.214 -4.939) 5.412 1.894 ( 0.000 -2.626 -2.618) 3.708 1.906 ( 0.000 -3.851 -1.389) 4.094 1.987 ( 0.000 -3.561 -2.209) 4.191 1.996 ( 0.000 -4.331 -2.723) 5.116 2.196 ( 0.000 3.223 3.956) 5.103 2.262 ( 0.000 -3.085 5.270) 6.107 2.384 ( 0.000 5.853 -0.541) 5.878 2.418 ( 0.000 3.723 -1.704) 4.094 2.454 ( 0.000 2.945 -0.763) 3.042 2.462 ( 0.000 2.098 -2.683) 3.405 2.548 ( 0.000 2.925 -1.106) 3.127 2.619 ( 0.000 2.007 4.419) 4.853 2.651 ( 0.000 -3.968 1.991) 4.439 2.659 ( 0.000 -3.790 -1.698) 4.153 2.707 ( 0.000 3.030 1.633) 3.442 2.762 ( 0.000 -2.704 -0.081) 2.705 2.799 ( 0.000 2.662 3.406) 4.322 2.872 ( 0.000 -5.555 1.269) 5.698 2.929 ( 0.000 0.022 2.571) 2.572 2.952 ( 0.000 -1.229 3.542) 3.749 2.986 ( 0.000 -0.993 -1.961) 2.198 2.986 ( 0.000 1.771 0.787) 1.938 3.047 ( 0.000 -0.071 -4.232) 4.233 3.122 ( 0.000 -4.470 -1.150) 4.615 3.180 ( 0.000 0.634 2.547) 2.625 3.210 ( 0.000 -2.624 2.018) 3.310 3.259 ( 0.000 0.540 4.917) 4.947 3.299 ( 0.000 -3.291 2.989) 4.445 3.366 ( 0.000 1.517 -1.160) 1.909 3.399 ( 0.000 -1.670 -0.557) 1.760 3.442 ( 0.000 0.167 1.215) 1.227 3.445 ( 0.000 -0.314 2.683) 2.701 3.567 ( 0.000 2.274 -2.701) 3.531 3.579 ( 0.000 0.684 -2.860) 2.941 3.638 ( 0.000 2.867 -4.609) 5.428 3.664 ( 0.000 -0.264 -5.378) 5.385 3.694 ( 0.000 5.348 -1.162) 5.473 3.786 ( 0.000 -4.286 -2.286) 4.858 3.894 ( 0.000 1.514 1.421) 2.077 3.914 ( 0.000 -0.895 0.637) 1.099 4.084 ( 0.000 0.147 2.114) 2.120 4.091 ( 0.000 -0.340 -0.021) 0.340 4.143 ( 0.000 -0.714 1.768) 1.907 4.143 ( 0.000 -0.825 2.632) 2.758 4.650 ( 0.000 1.535 -1.124) 1.902 4.683 ( 0.000 -1.998 -1.229) 2.346 4.773 ( 0.000 1.377 -1.947) 2.384 4.800 ( 0.000 -1.547 -2.459) 2.906 4.965 ( 0.000 2.992 -0.460) 3.027 4.980 ( 0.000 1.735 -1.050) 2.028 5.053 ( 0.000 -1.405 0.902) 1.669 5.068 ( 0.000 -3.349 1.012) 3.499 5.172 ( 0.000 0.727 -0.218) 0.759 5.180 ( 0.000 0.012 -0.794) 0.794 5.192 ( 0.000 0.541 -0.291) 0.615 5.215 ( 0.000 -1.602 -1.276) 2.048 5.336 ( 0.000 0.266 0.412) 0.491 5.344 ( 0.000 -0.148 -0.110) 0.184 5.371 ( 0.000 1.952 0.830) 2.121 5.410 ( 0.000 -1.713 -0.346) 1.747 5.494 ( 0.000 1.061 -1.180) 1.587 5.503 ( 0.000 -0.173 -1.292) 1.303 5.541 ( 0.000 1.990 1.323) 2.390 5.577 ( 0.000 -1.348 0.170) 1.359 12.364 ( 0.000 0.558 -0.679) 0.878 12.369 ( 0.000 -0.095 -0.989) 0.993 12.443 ( 0.000 1.434 0.541) 1.532 12.465 ( 0.000 -0.778 1.562) 1.745 12.528 ( 0.000 2.903 -3.252) 4.359 12.573 ( 0.000 -1.276 -2.736) 3.019 12.707 ( 0.000 -0.094 2.338) 2.340 12.719 ( 0.000 -1.861 2.418) 3.051 12.882 ( 0.000 2.492 -0.568) 2.556 12.932 ( 0.000 -2.692 -1.030) 2.882 13.056 ( 0.000 1.338 -0.673) 1.497 13.073 ( 0.000 -0.421 -1.582) 1.637 13.148 ( 0.000 0.761 0.308) 0.821 13.163 ( 0.000 -0.768 0.079) 0.772 13.189 ( 0.000 0.779 1.788) 1.951 13.212 ( 0.000 -1.750 2.216) 2.824 ======================= Grid point 36 (17/27) ======================= q-point: ( 0.20 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.691 ( 6.979 10.590 0.604) 12.697 0.775 ( 8.161 8.403 -0.447) 11.722 0.904 ( 1.724 -1.459 0.282) 2.276 1.067 ( 6.105 -12.348 0.843) 13.800 1.108 ( -1.582 13.004 -3.422) 13.539 1.260 ( -0.878 1.118 -0.326) 1.459 1.284 ( 4.298 6.012 2.981) 7.968 1.345 ( -1.422 -1.913 -1.895) 3.044 1.376 ( 5.470 -1.639 4.836) 7.483 1.422 ( 1.335 -7.562 0.623) 7.704 1.533 ( -7.138 3.289 0.644) 7.886 1.600 ( -1.761 -1.491 1.384) 2.690 1.745 ( 2.781 3.436 2.961) 5.320 1.781 ( 4.634 0.842 0.910) 4.797 1.797 ( 1.521 4.647 0.481) 4.913 1.873 ( 0.258 -2.417 0.064) 2.431 1.889 ( -0.123 -1.121 -1.604) 1.960 1.910 ( 0.929 -1.575 -2.073) 2.764 1.966 ( 1.025 -3.814 0.224) 3.956 2.015 ( 1.078 -7.887 -2.397) 8.313 2.203 ( 0.161 4.351 1.219) 4.521 2.264 ( -0.413 1.149 0.454) 1.303 2.310 ( -2.831 1.747 1.792) 3.779 2.394 ( -3.129 -0.921 -1.912) 3.781 2.456 ( -0.511 1.281 -0.473) 1.458 2.481 ( 1.096 0.285 -2.481) 2.728 2.554 ( 0.508 4.094 -0.800) 4.202 2.611 ( -0.098 0.597 2.073) 2.160 2.636 ( -2.326 -2.269 -0.335) 3.267 2.647 ( -1.144 -1.223 2.783) 3.248 2.697 ( 0.316 1.222 1.441) 1.915 2.738 ( -2.393 -2.343 0.952) 3.482 2.787 ( -0.407 1.410 1.571) 2.150 2.837 ( -2.304 -3.633 2.089) 4.782 2.921 ( -1.014 1.065 0.701) 1.629 2.944 ( -1.930 -1.471 3.081) 3.922 3.000 ( 1.374 0.356 -0.735) 1.598 3.021 ( 2.249 0.788 0.238) 2.395 3.042 ( 0.703 -0.688 -3.011) 3.167 3.095 ( -2.079 -2.805 0.092) 3.493 3.186 ( 0.057 -0.081 2.543) 2.545 3.200 ( 0.777 -1.640 1.722) 2.502 3.254 ( -0.343 1.209 3.108) 3.353 3.294 ( 0.076 -2.511 0.996) 2.703 3.379 ( 0.591 1.311 -1.466) 2.054 3.406 ( 0.323 -0.972 -1.412) 1.744 3.472 ( 0.406 1.666 0.809) 1.896 3.504 ( -0.296 -1.396 3.651) 3.920 3.563 ( 2.975 0.470 -4.370) 5.308 3.567 ( 2.286 0.324 -2.381) 3.316 3.678 ( 2.475 2.827 -4.308) 5.716 3.695 ( 1.272 5.479 -2.269) 6.065 3.713 ( 2.399 0.416 -2.715) 3.647 3.792 ( 0.222 -3.342 -1.666) 3.741 3.862 ( -1.894 0.971 1.083) 2.389 3.906 ( -1.294 -2.717 -0.123) 3.012 4.071 ( -0.900 0.458 1.369) 1.701 4.096 ( -0.393 -1.824 1.001) 2.117 4.108 ( -2.268 2.094 2.176) 3.777 4.141 ( -0.964 -1.696 3.191) 3.740 4.645 ( -0.106 1.858 -0.757) 2.009 4.683 ( 0.159 -2.078 -1.497) 2.566 4.761 ( -1.122 1.025 -1.519) 2.149 4.786 ( -1.129 -1.649 -2.105) 2.902 4.985 ( 1.679 2.992 -0.297) 3.444 5.004 ( 1.973 2.151 -0.751) 3.014 5.054 ( 0.374 -1.923 -0.060) 1.960 5.070 ( 0.438 -2.988 0.181) 3.025 5.154 ( -0.969 0.837 0.018) 1.280 5.165 ( -1.461 -0.095 -0.219) 1.480 5.189 ( -0.217 0.421 -0.615) 0.776 5.205 ( -1.019 -0.973 -1.135) 1.809 5.353 ( 0.875 2.044 -0.038) 2.224 5.375 ( 1.832 0.538 0.237) 1.924 5.398 ( 1.985 -0.972 0.283) 2.229 5.419 ( 1.516 -1.880 0.334) 2.438 5.479 ( -1.356 1.461 -0.815) 2.153 5.497 ( -0.514 -0.668 -1.005) 1.312 5.536 ( -0.414 1.031 1.136) 1.590 5.561 ( -1.357 -1.231 0.565) 1.917 12.369 ( 0.519 0.653 -0.830) 1.177 12.375 ( 0.599 -0.079 -1.210) 1.353 12.444 ( 0.090 1.812 0.488) 1.879 12.469 ( -0.097 -0.376 1.129) 1.194 12.505 ( -1.489 2.438 -2.990) 4.136 12.553 ( -1.572 -1.881 -2.606) 3.577 12.647 ( -4.495 -0.653 1.186) 4.694 12.653 ( -4.076 -0.680 0.811) 4.211 12.925 ( 2.843 2.792 0.678) 4.042 12.977 ( 3.029 -2.285 -0.433) 3.819 13.052 ( -0.276 1.539 0.167) 1.572 13.082 ( 0.474 -1.298 -1.343) 1.927 13.156 ( 0.569 0.578 0.493) 0.949 13.167 ( 0.421 -0.550 0.169) 0.713 13.183 ( -0.370 0.901 1.656) 1.921 13.211 ( -0.242 -2.071 2.153) 2.997 ======================= Grid point 37 (18/27) ======================= q-point: ( 0.40 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.866 ( 7.619 7.520 -1.481) 10.807 0.951 ( 6.593 1.102 -1.268) 6.803 1.022 ( 0.853 5.135 -1.220) 5.347 1.056 ( 6.678 7.166 2.661) 10.150 1.179 ( -8.137 -6.167 -0.010) 10.210 1.218 ( 5.104 -6.374 -1.219) 8.256 1.279 ( -7.053 2.122 -1.047) 7.439 1.296 ( 0.194 2.181 0.189) 2.198 1.389 ( -1.362 5.856 4.098) 7.276 1.445 ( -3.020 -3.789 1.856) 5.189 1.498 ( 3.333 -7.116 1.617) 8.022 1.556 ( -0.282 -6.610 4.196) 7.835 1.815 ( 2.269 4.906 0.015) 5.405 1.821 ( 2.248 5.361 -2.485) 6.322 1.853 ( 1.446 2.534 -0.788) 3.022 1.890 ( -0.281 0.406 0.703) 0.859 1.908 ( 1.761 6.037 1.162) 6.395 1.933 ( 0.014 1.925 1.196) 2.267 2.037 ( 3.536 -7.197 1.843) 8.227 2.053 ( 1.967 -6.883 1.508) 7.315 2.199 ( 0.657 5.677 -1.031) 5.808 2.237 ( -1.510 6.161 -0.613) 6.373 2.317 ( 1.335 -5.796 -1.089) 6.047 2.335 ( -0.964 -2.511 -0.869) 2.827 2.437 ( 0.380 1.554 -0.407) 1.651 2.480 ( -1.251 -1.701 -1.035) 2.352 2.519 ( -3.331 -1.302 -0.400) 3.598 2.538 ( -5.455 -3.588 -1.247) 6.647 2.636 ( 2.440 2.100 1.526) 3.562 2.672 ( 3.062 -1.286 1.174) 3.522 2.691 ( -1.896 0.738 1.089) 2.307 2.715 ( -0.115 -1.243 1.441) 1.907 2.786 ( 0.897 1.374 0.647) 1.764 2.805 ( 0.165 -0.376 2.931) 2.959 2.862 ( -3.502 -0.569 0.612) 3.601 2.876 ( -3.718 -1.825 2.696) 4.942 3.034 ( 1.388 1.172 -0.195) 1.827 3.051 ( -0.206 1.078 0.315) 1.142 3.069 ( 1.405 -2.766 -0.506) 3.143 3.079 ( 0.556 -1.327 -0.015) 1.439 3.196 ( 1.187 2.063 1.025) 2.591 3.231 ( -1.266 2.565 0.708) 2.947 3.243 ( 2.036 -1.598 1.612) 3.049 3.288 ( -1.246 -2.407 0.673) 2.793 3.387 ( 0.728 1.681 -1.576) 2.416 3.420 ( 0.665 0.054 -1.702) 1.828 3.429 ( -1.882 1.284 -1.710) 2.848 3.466 ( -2.139 -1.004 -0.025) 2.363 3.659 ( 4.513 0.663 -1.685) 4.863 3.667 ( 4.741 0.756 -1.223) 4.954 3.712 ( 0.219 5.351 -0.998) 5.448 3.727 ( 1.378 2.139 -2.017) 3.247 3.764 ( -2.174 1.870 -1.400) 3.191 3.768 ( 1.286 0.756 -1.265) 1.956 3.844 ( -0.124 -4.415 -1.438) 4.645 3.860 ( -2.412 -4.401 -2.469) 5.593 4.040 ( -1.181 2.653 1.929) 3.487 4.053 ( -2.126 2.896 2.426) 4.335 4.092 ( 0.302 -2.991 3.083) 4.306 4.112 ( -1.403 -3.050 3.695) 4.992 4.660 ( 1.643 2.300 -0.568) 2.883 4.693 ( 0.091 0.401 -1.874) 1.919 4.728 ( -1.073 -1.318 -0.431) 1.753 4.752 ( -1.956 -2.374 -1.510) 3.426 5.028 ( 2.084 2.228 -0.243) 3.061 5.048 ( 1.190 1.744 -0.621) 2.201 5.072 ( 1.012 -2.100 -0.871) 2.488 5.083 ( 0.274 -1.864 -0.685) 2.004 5.133 ( -0.288 1.155 -0.097) 1.194 5.150 ( 0.454 -0.641 0.057) 0.787 5.167 ( -2.296 0.450 -0.790) 2.469 5.174 ( -1.238 -0.359 -0.449) 1.365 5.379 ( 1.753 2.258 -0.068) 2.859 5.405 ( 0.880 -0.187 -1.001) 1.346 5.427 ( 0.113 0.297 0.207) 0.379 5.429 ( -1.681 0.240 -0.237) 1.714 5.473 ( 1.640 0.454 1.022) 1.985 5.497 ( 0.796 -1.449 0.521) 1.734 5.518 ( -1.311 -0.441 0.926) 1.665 5.530 ( -1.322 -1.430 0.717) 2.076 12.391 ( 1.582 0.954 -1.117) 2.159 12.398 ( 1.537 0.239 -1.322) 2.042 12.434 ( -1.683 1.343 -1.303) 2.516 12.437 ( -2.075 1.444 0.169) 2.533 12.501 ( 1.021 0.972 -2.064) 2.500 12.529 ( -0.529 -0.307 -1.628) 1.739 12.564 ( -2.268 -1.987 -0.141) 3.018 12.579 ( -2.525 -2.192 0.254) 3.353 12.982 ( 2.313 3.634 0.941) 4.409 13.016 ( -0.377 2.899 -0.111) 2.925 13.057 ( 1.367 -2.921 0.939) 3.359 13.083 ( -0.570 -2.722 -0.407) 2.811 13.166 ( 0.385 0.837 0.685) 1.148 13.174 ( -0.283 1.016 0.898) 1.385 13.183 ( 0.695 -0.798 1.079) 1.512 13.200 ( -0.745 -1.705 1.727) 2.538 ======================= Grid point 50 (19/27) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.500 ( 0.000 0.000 7.795) 7.795 0.649 ( 0.000 0.000 12.947) 12.947 0.651 ( 0.000 0.000 -6.853) 6.853 0.872 ( 0.000 0.000 -6.803) 6.803 1.034 ( 0.000 0.000 9.589) 9.589 1.219 ( 0.000 0.000 -6.288) 6.288 1.220 ( 0.000 0.000 20.088) 20.088 1.429 ( 0.000 0.000 5.406) 5.406 1.524 ( 0.000 0.000 3.963) 3.963 1.564 ( 0.000 0.000 -7.269) 7.269 1.589 ( 0.000 0.000 0.155) 0.155 1.602 ( 0.000 0.000 -11.488) 11.488 1.681 ( 0.000 0.000 3.921) 3.921 1.781 ( 0.000 0.000 -5.079) 5.079 1.805 ( 0.000 0.000 5.638) 5.638 1.819 ( 0.000 0.000 6.860) 6.860 1.951 ( 0.000 0.000 -7.074) 7.074 1.964 ( 0.000 0.000 -5.686) 5.686 2.072 ( 0.000 0.000 -1.022) 1.022 2.076 ( 0.000 0.000 -0.246) 0.246 2.132 ( 0.000 0.000 0.508) 0.508 2.158 ( 0.000 0.000 3.843) 3.843 2.171 ( 0.000 0.000 -2.783) 2.783 2.258 ( 0.000 0.000 -5.520) 5.520 2.379 ( 0.000 0.000 2.427) 2.427 2.424 ( 0.000 0.000 -1.651) 1.651 2.542 ( 0.000 0.000 3.810) 3.810 2.599 ( 0.000 0.000 -1.294) 1.294 2.600 ( 0.000 0.000 4.127) 4.127 2.700 ( 0.000 0.000 -4.526) 4.526 2.736 ( 0.000 0.000 3.112) 3.112 2.797 ( 0.000 0.000 -1.771) 1.771 2.833 ( 0.000 0.000 2.635) 2.635 2.857 ( 0.000 0.000 1.011) 1.011 3.003 ( 0.000 0.000 5.082) 5.082 3.076 ( 0.000 0.000 2.488) 2.488 3.077 ( 0.000 0.000 -0.844) 0.844 3.106 ( 0.000 0.000 0.739) 0.739 3.174 ( 0.000 0.000 2.078) 2.078 3.232 ( 0.000 0.000 -4.886) 4.886 3.272 ( 0.000 0.000 -1.036) 1.036 3.277 ( 0.000 0.000 1.414) 1.414 3.281 ( 0.000 0.000 -2.392) 2.392 3.314 ( 0.000 0.000 0.538) 0.538 3.336 ( 0.000 0.000 5.321) 5.321 3.389 ( 0.000 0.000 -1.559) 1.559 3.400 ( 0.000 0.000 -4.426) 4.426 3.450 ( 0.000 0.000 0.181) 0.181 3.453 ( 0.000 0.000 -0.081) 0.081 3.514 ( 0.000 0.000 -7.151) 7.151 3.621 ( 0.000 0.000 1.078) 1.078 3.635 ( 0.000 0.000 -0.117) 0.117 3.670 ( 0.000 0.000 10.387) 10.387 3.853 ( 0.000 0.000 0.527) 0.527 3.882 ( 0.000 0.000 -1.920) 1.920 3.908 ( 0.000 0.000 -11.453) 11.453 3.968 ( 0.000 0.000 4.502) 4.502 4.072 ( 0.000 0.000 -4.821) 4.821 4.206 ( 0.000 0.000 3.176) 3.176 4.212 ( 0.000 0.000 2.954) 2.954 4.675 ( 0.000 0.000 2.125) 2.125 4.721 ( 0.000 0.000 -1.924) 1.924 4.744 ( 0.000 0.000 -0.089) 0.089 4.777 ( 0.000 0.000 -3.145) 3.145 4.876 ( 0.000 0.000 0.394) 0.394 4.883 ( 0.000 0.000 -0.209) 0.209 5.095 ( 0.000 0.000 0.378) 0.378 5.111 ( 0.000 0.000 -0.972) 0.972 5.176 ( 0.000 0.000 1.032) 1.032 5.207 ( 0.000 0.000 -1.731) 1.731 5.236 ( 0.000 0.000 0.306) 0.306 5.244 ( 0.000 0.000 -0.432) 0.432 5.318 ( 0.000 0.000 2.957) 2.957 5.351 ( 0.000 0.000 0.596) 0.596 5.363 ( 0.000 0.000 -0.535) 0.535 5.380 ( 0.000 0.000 -2.766) 2.766 5.465 ( 0.000 0.000 1.567) 1.567 5.491 ( 0.000 0.000 -0.765) 0.765 5.510 ( 0.000 0.000 -0.127) 0.127 5.513 ( 0.000 0.000 -0.335) 0.335 12.357 ( 0.000 0.000 -0.554) 0.554 12.361 ( 0.000 0.000 0.640) 0.640 12.369 ( 0.000 0.000 -1.612) 1.612 12.375 ( 0.000 0.000 -0.640) 0.640 12.520 ( 0.000 0.000 1.932) 1.932 12.559 ( 0.000 0.000 -1.408) 1.408 12.732 ( 0.000 0.000 2.884) 2.884 12.781 ( 0.000 0.000 -1.729) 1.729 12.884 ( 0.000 0.000 2.096) 2.096 12.931 ( 0.000 0.000 -2.146) 2.146 13.044 ( 0.000 0.000 0.699) 0.699 13.056 ( 0.000 0.000 -0.503) 0.503 13.160 ( 0.000 0.000 1.079) 1.079 13.175 ( 0.000 0.000 -0.383) 0.383 13.212 ( 0.000 0.000 2.135) 2.135 13.260 ( 0.000 0.000 -2.098) 2.098 ======================= Grid point 51 (20/27) ======================= q-point: ( 0.20 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.496 ( 0.081 0.000 4.360) 4.361 0.600 ( -3.364 0.000 -5.537) 6.478 0.817 ( 10.526 0.000 13.417) 17.053 1.049 ( 13.572 0.000 -7.008) 15.275 1.131 ( 7.581 0.000 8.160) 11.138 1.274 ( 3.971 0.000 -4.084) 5.696 1.323 ( 9.407 0.000 12.099) 15.326 1.433 ( 0.269 0.000 4.540) 4.548 1.438 ( -8.518 0.000 -0.825) 8.558 1.495 ( -2.995 0.000 2.265) 3.755 1.556 ( -0.490 0.000 -6.792) 6.809 1.638 ( 1.967 0.000 -7.619) 7.869 1.740 ( 3.974 0.000 5.344) 6.660 1.745 ( -3.818 0.000 4.791) 6.126 1.800 ( -2.735 0.000 5.239) 5.909 1.831 ( 2.977 0.000 -2.797) 4.085 1.850 ( -5.957 0.000 -3.566) 6.943 1.939 ( -3.955 0.000 -5.067) 6.428 2.039 ( -0.233 0.000 2.289) 2.301 2.085 ( 1.183 0.000 -0.835) 1.448 2.171 ( 2.748 0.000 -0.092) 2.749 2.207 ( 2.691 0.000 -3.129) 4.127 2.306 ( 9.127 0.000 1.323) 9.223 2.359 ( -1.036 0.000 2.289) 2.513 2.364 ( 7.866 0.000 -4.080) 8.862 2.406 ( -0.707 0.000 -2.424) 2.525 2.550 ( 0.705 0.000 2.421) 2.522 2.578 ( -2.160 0.000 3.819) 4.387 2.586 ( -0.739 0.000 -0.713) 1.027 2.663 ( -3.292 0.000 -3.501) 4.806 2.767 ( 2.711 0.000 3.158) 4.162 2.807 ( -2.298 0.000 1.646) 2.827 2.820 ( -3.141 0.000 0.879) 3.261 2.839 ( 3.254 0.000 -2.561) 4.141 3.001 ( -6.291 0.000 2.547) 6.787 3.019 ( 0.823 0.000 5.288) 5.351 3.021 ( -6.538 0.000 1.173) 6.643 3.111 ( 2.207 0.000 -1.960) 2.951 3.166 ( -0.410 0.000 -0.128) 0.429 3.221 ( -1.488 0.000 -4.291) 4.542 3.234 ( -2.672 0.000 0.086) 2.673 3.257 ( -2.325 0.000 1.532) 2.784 3.265 ( -1.531 0.000 -2.128) 2.621 3.280 ( -0.543 0.000 -0.149) 0.563 3.330 ( 0.026 0.000 6.342) 6.343 3.382 ( -1.010 0.000 -1.986) 2.228 3.390 ( -1.907 0.000 -2.268) 2.963 3.457 ( 1.829 0.000 0.761) 1.981 3.480 ( 1.739 0.000 -1.379) 2.219 3.485 ( -1.415 0.000 -5.953) 6.119 3.647 ( 1.955 0.000 1.727) 2.609 3.667 ( -0.928 0.000 6.869) 6.931 3.672 ( 2.756 0.000 -0.403) 2.785 3.832 ( -4.168 0.000 -5.474) 6.880 3.886 ( 1.943 0.000 -1.219) 2.294 3.915 ( 1.825 0.000 -1.793) 2.558 3.952 ( -1.427 0.000 3.830) 4.087 4.043 ( -2.571 0.000 -4.371) 5.071 4.228 ( 1.580 0.000 3.316) 3.673 4.246 ( 2.527 0.000 1.516) 2.947 4.635 ( -1.900 0.000 1.445) 2.387 4.671 ( -2.565 0.000 -2.009) 3.258 4.773 ( 1.177 0.000 0.162) 1.189 4.799 ( 0.340 0.000 -2.213) 2.239 4.905 ( 2.648 0.000 0.433) 2.683 4.915 ( 2.818 0.000 -0.406) 2.847 5.101 ( 0.439 0.000 0.588) 0.734 5.121 ( 0.738 0.000 -1.136) 1.355 5.159 ( -1.746 0.000 0.970) 1.998 5.186 ( -2.076 0.000 -1.420) 2.515 5.188 ( -2.144 0.000 0.810) 2.292 5.206 ( -1.648 0.000 -0.799) 1.831 5.323 ( 0.585 0.000 2.765) 2.826 5.380 ( 0.108 0.000 -2.514) 2.516 5.403 ( 3.314 0.000 2.066) 3.905 5.451 ( -1.182 0.000 1.509) 1.917 5.461 ( 4.443 0.000 -3.432) 5.614 5.478 ( -1.090 0.000 -0.935) 1.436 5.513 ( 0.551 0.000 0.155) 0.572 5.519 ( 0.744 0.000 -0.490) 0.891 12.350 ( -0.391 0.000 -0.293) 0.488 12.363 ( -0.286 0.000 -1.629) 1.654 12.365 ( 0.357 0.000 0.554) 0.659 12.377 ( 0.132 0.000 -0.503) 0.521 12.496 ( -2.331 0.000 0.901) 2.499 12.527 ( -3.015 0.000 -1.893) 3.560 12.708 ( -1.125 0.000 2.612) 2.843 12.740 ( -2.308 0.000 -0.272) 2.324 12.886 ( 0.195 0.000 1.670) 1.682 12.924 ( -0.592 0.000 -1.769) 1.865 13.079 ( 2.342 0.000 0.187) 2.350 13.082 ( 1.858 0.000 -0.259) 1.876 13.165 ( 0.056 0.000 0.472) 0.475 13.171 ( -0.387 0.000 -0.115) 0.403 13.218 ( 0.823 0.000 2.640) 2.766 13.272 ( 0.595 0.000 -2.045) 2.130 ======================= Grid point 52 (21/27) ======================= q-point: ( 0.40 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.514 ( 1.357 0.000 -1.049) 1.715 0.545 ( -1.639 0.000 -3.919) 4.248 1.017 ( 8.812 0.000 11.704) 14.650 1.222 ( -9.647 0.000 1.724) 9.800 1.292 ( 5.296 0.000 3.914) 6.585 1.306 ( 7.252 0.000 -7.187) 10.211 1.330 ( 0.601 0.000 -0.146) 0.619 1.404 ( -2.623 0.000 -7.100) 7.569 1.453 ( 2.765 0.000 5.279) 5.959 1.546 ( -2.452 0.000 0.363) 2.478 1.628 ( 12.616 0.000 6.500) 14.193 1.688 ( 0.770 0.000 0.439) 0.886 1.713 ( 4.698 0.000 -0.798) 4.766 1.734 ( -2.513 0.000 0.712) 2.612 1.750 ( -1.971 0.000 -1.110) 2.262 1.785 ( -0.727 0.000 4.837) 4.892 1.818 ( -6.410 0.000 -4.716) 7.958 1.841 ( -3.606 0.000 0.874) 3.711 2.066 ( 2.395 0.000 3.109) 3.924 2.105 ( -0.272 0.000 0.803) 0.847 2.214 ( 1.124 0.000 -0.257) 1.153 2.234 ( -0.561 0.000 -1.955) 2.034 2.387 ( 3.891 0.000 1.890) 4.325 2.436 ( 2.701 0.000 -2.234) 3.505 2.468 ( 4.431 0.000 1.162) 4.581 2.493 ( 1.499 0.000 -0.910) 1.753 2.510 ( -3.000 0.000 1.617) 3.408 2.568 ( -5.098 0.000 -3.194) 6.016 2.577 ( 3.388 0.000 1.315) 3.634 2.620 ( 5.305 0.000 -3.058) 6.124 2.710 ( -6.695 0.000 1.606) 6.885 2.748 ( -4.678 0.000 -2.258) 5.194 2.840 ( 3.762 0.000 4.126) 5.583 2.893 ( -1.595 0.000 2.456) 2.929 2.894 ( 0.205 0.000 0.830) 0.855 2.904 ( -2.648 0.000 1.268) 2.936 3.029 ( 1.399 0.000 0.890) 1.658 3.099 ( -3.606 0.000 -3.951) 5.349 3.157 ( -0.271 0.000 1.901) 1.920 3.188 ( -2.411 0.000 0.165) 2.416 3.214 ( 0.466 0.000 -0.163) 0.493 3.217 ( 1.343 0.000 1.484) 2.002 3.241 ( -0.684 0.000 -0.608) 0.916 3.257 ( -2.183 0.000 -2.056) 2.999 3.326 ( -0.209 0.000 2.713) 2.721 3.341 ( -1.248 0.000 0.454) 1.328 3.393 ( 1.845 0.000 -2.380) 3.012 3.446 ( -2.411 0.000 -4.236) 4.874 3.504 ( 1.713 0.000 -0.152) 1.720 3.514 ( 0.843 0.000 -1.008) 1.314 3.661 ( 1.323 0.000 1.043) 1.685 3.697 ( 2.511 0.000 2.329) 3.425 3.722 ( 0.981 0.000 0.380) 1.052 3.729 ( -4.532 0.000 -4.112) 6.120 3.926 ( -0.049 0.000 0.947) 0.948 3.933 ( 1.603 0.000 0.485) 1.674 3.945 ( 0.533 0.000 -0.201) 0.569 3.971 ( -3.553 0.000 -2.876) 4.571 4.267 ( 1.608 0.000 3.034) 3.434 4.282 ( 0.481 0.000 1.724) 1.790 4.618 ( 0.202 0.000 0.358) 0.411 4.633 ( -1.089 0.000 -1.108) 1.553 4.783 ( 0.030 0.000 -0.386) 0.387 4.790 ( -0.703 0.000 -1.111) 1.315 4.980 ( 3.736 0.000 0.444) 3.762 4.991 ( 3.515 0.000 -0.573) 3.561 5.102 ( -2.877 0.000 0.707) 2.963 5.112 ( 0.622 0.000 0.217) 0.658 5.119 ( -3.638 0.000 -0.850) 3.736 5.126 ( -0.493 0.000 -1.017) 1.130 5.171 ( 0.351 0.000 0.346) 0.493 5.183 ( -0.636 0.000 -0.755) 0.987 5.348 ( 1.634 0.000 2.074) 2.640 5.379 ( -0.745 0.000 -0.207) 0.773 5.430 ( -0.107 0.000 -0.045) 0.116 5.449 ( -1.428 0.000 -1.221) 1.879 5.460 ( 1.774 0.000 1.793) 2.522 5.485 ( -0.645 0.000 -0.021) 0.646 5.542 ( 1.080 0.000 -0.876) 1.391 5.547 ( 0.988 0.000 -1.738) 2.000 12.350 ( 0.485 0.000 -0.048) 0.487 12.361 ( -0.137 0.000 -1.102) 1.110 12.374 ( 0.358 0.000 0.279) 0.454 12.379 ( -0.053 0.000 -0.139) 0.149 12.443 ( -1.562 0.000 -1.181) 1.958 12.456 ( -2.590 0.000 -2.310) 3.471 12.700 ( 0.133 0.000 1.855) 1.859 12.709 ( -0.741 0.000 1.033) 1.271 12.894 ( 0.523 0.000 0.567) 0.771 12.908 ( -0.769 0.000 -0.752) 1.075 13.116 ( 1.146 0.000 -0.021) 1.146 13.119 ( 0.994 0.000 -0.239) 1.023 13.159 ( -0.413 0.000 0.236) 0.476 13.159 ( -0.536 0.000 0.217) 0.578 13.247 ( 1.498 0.000 1.642) 2.223 13.272 ( -0.662 0.000 -0.501) 0.831 ======================= Grid point 55 (22/27) ======================= q-point: ( 0.00 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.566 ( 0.000 6.389 7.306) 9.705 0.569 ( 0.000 1.511 5.768) 5.963 0.831 ( 0.000 -1.345 -0.421) 1.409 0.852 ( 0.000 10.924 -2.525) 11.212 1.074 ( 0.000 2.138 0.736) 2.261 1.186 ( 0.000 -5.812 -7.571) 9.545 1.322 ( 0.000 9.501 16.639) 19.160 1.424 ( 0.000 -3.537 4.626) 5.823 1.452 ( 0.000 -1.086 3.884) 4.033 1.533 ( 0.000 -6.570 -2.397) 6.993 1.570 ( 0.000 -0.028 -2.265) 2.265 1.620 ( 0.000 1.791 -8.537) 8.723 1.679 ( 0.000 0.642 3.911) 3.963 1.759 ( 0.000 -1.713 -2.368) 2.923 1.805 ( 0.000 -0.478 1.993) 2.049 1.807 ( 0.000 -0.728 5.040) 5.093 1.909 ( 0.000 -3.332 -4.149) 5.321 1.929 ( 0.000 -2.149 -4.253) 4.765 2.043 ( 0.000 -4.907 -0.898) 4.988 2.046 ( 0.000 -4.778 -1.080) 4.898 2.167 ( 0.000 4.566 0.883) 4.651 2.192 ( 0.000 7.554 -1.896) 7.788 2.257 ( 0.000 5.941 0.465) 5.959 2.299 ( 0.000 3.420 -3.717) 5.050 2.414 ( 0.000 3.027 2.248) 3.770 2.458 ( 0.000 2.580 -1.267) 2.875 2.519 ( 0.000 -2.006 5.180) 5.555 2.629 ( 0.000 0.744 -3.624) 3.700 2.651 ( 0.000 4.586 3.019) 5.491 2.697 ( 0.000 1.233 -1.524) 1.960 2.740 ( 0.000 0.475 3.358) 3.392 2.798 ( 0.000 0.402 -1.512) 1.564 2.843 ( 0.000 -1.581 2.271) 2.767 2.846 ( 0.000 1.261 0.894) 1.546 2.974 ( 0.000 -3.160 2.415) 3.977 3.020 ( 0.000 -5.448 -1.381) 5.620 3.068 ( 0.000 -2.083 1.944) 2.850 3.075 ( 0.000 -5.596 1.643) 5.832 3.104 ( 0.000 -4.617 0.538) 4.648 3.132 ( 0.000 -1.483 -3.125) 3.459 3.255 ( 0.000 -1.518 0.997) 1.816 3.269 ( 0.000 -3.870 1.578) 4.179 3.330 ( 0.000 0.590 -0.183) 0.618 3.344 ( 0.000 3.414 0.350) 3.432 3.372 ( 0.000 -1.543 -2.252) 2.730 3.374 ( 0.000 2.596 2.556) 3.643 3.414 ( 0.000 3.888 -4.188) 5.715 3.424 ( 0.000 -0.372 -0.956) 1.026 3.490 ( 0.000 1.488 0.150) 1.496 3.538 ( 0.000 0.980 -3.353) 3.493 3.586 ( 0.000 -1.222 3.473) 3.682 3.630 ( 0.000 -1.577 -1.419) 2.121 3.678 ( 0.000 -0.293 5.278) 5.286 3.800 ( 0.000 -5.354 -3.533) 6.414 3.870 ( 0.000 1.600 0.499) 1.676 3.898 ( 0.000 1.384 -1.333) 1.922 4.070 ( 0.000 4.864 -2.699) 5.563 4.078 ( 0.000 0.479 -2.391) 2.438 4.190 ( 0.000 -1.756 3.169) 3.623 4.200 ( 0.000 -0.513 2.099) 2.161 4.645 ( 0.000 -2.164 1.286) 2.517 4.686 ( 0.000 -2.797 -2.371) 3.666 4.742 ( 0.000 0.088 0.210) 0.228 4.769 ( 0.000 -0.633 -2.355) 2.439 4.909 ( 0.000 2.749 0.280) 2.763 4.917 ( 0.000 2.749 -0.501) 2.794 5.088 ( 0.000 -0.687 0.607) 0.917 5.105 ( 0.000 -0.724 -0.930) 1.179 5.178 ( 0.000 0.016 0.605) 0.605 5.202 ( 0.000 -0.594 -1.239) 1.374 5.206 ( 0.000 -2.801 0.036) 2.801 5.207 ( 0.000 -2.165 0.236) 2.178 5.338 ( 0.000 1.067 1.434) 1.787 5.347 ( 0.000 -0.255 0.427) 0.498 5.368 ( 0.000 0.859 0.354) 0.929 5.394 ( 0.000 0.960 -1.788) 2.029 5.469 ( 0.000 0.122 0.330) 0.352 5.481 ( 0.000 -0.554 -0.972) 1.118 5.531 ( 0.000 1.852 0.808) 2.020 5.549 ( 0.000 2.610 -0.809) 2.733 12.349 ( 0.000 0.130 -0.071) 0.149 12.351 ( 0.000 0.011 -0.525) 0.525 12.406 ( 0.000 2.338 -0.142) 2.343 12.418 ( 0.000 3.101 -1.515) 3.452 12.513 ( 0.000 -0.705 1.803) 1.936 12.552 ( 0.000 -0.824 -1.666) 1.858 12.740 ( 0.000 0.548 2.042) 2.114 12.770 ( 0.000 -1.016 -0.700) 1.234 12.877 ( 0.000 -0.472 1.901) 1.958 12.924 ( 0.000 -0.837 -2.370) 2.513 13.046 ( 0.000 0.332 0.596) 0.682 13.056 ( 0.000 0.069 -0.461) 0.466 13.158 ( 0.000 -0.174 0.951) 0.967 13.171 ( 0.000 -0.358 -0.343) 0.496 13.214 ( 0.000 0.234 1.888) 1.902 13.251 ( 0.000 -0.810 -1.319) 1.547 ======================= Grid point 56 (23/27) ======================= q-point: ( 0.20 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.593 ( 2.087 8.667 4.368) 9.927 0.658 ( 2.859 5.712 -1.965) 6.683 0.893 ( 5.538 6.644 5.692) 10.354 0.954 ( 9.744 -4.790 1.849) 11.014 1.149 ( 6.401 -1.187 -0.161) 6.512 1.240 ( 4.215 -4.071 -5.737) 8.201 1.345 ( 0.114 -1.570 3.626) 3.953 1.383 ( -1.892 -0.467 1.106) 2.240 1.465 ( -5.029 0.708 1.292) 5.240 1.531 ( 5.764 3.590 8.569) 10.933 1.549 ( 0.683 -2.477 -3.139) 4.057 1.670 ( 1.829 1.689 -1.792) 3.068 1.680 ( -0.504 -0.989 3.234) 3.419 1.714 ( -2.871 -1.250 -0.644) 3.197 1.792 ( 0.465 1.697 2.449) 3.016 1.847 ( -0.150 -0.237 -2.939) 2.952 1.898 ( 0.452 0.216 -1.282) 1.377 1.909 ( -1.769 -1.163 -1.873) 2.827 2.054 ( 0.447 -1.530 0.404) 1.644 2.078 ( 1.937 -1.680 -1.493) 2.967 2.146 ( 2.010 0.268 1.187) 2.350 2.179 ( 0.898 0.562 -1.873) 2.152 2.344 ( 2.724 2.401 0.258) 3.640 2.372 ( 2.687 1.011 -2.009) 3.504 2.404 ( 1.597 3.395 0.820) 3.840 2.431 ( 0.056 2.444 -1.079) 2.672 2.516 ( -0.605 -1.610 3.656) 4.040 2.606 ( -2.225 0.020 -3.192) 3.891 2.645 ( -0.458 4.679 2.704) 5.424 2.680 ( -1.233 2.390 -0.528) 2.741 2.761 ( 1.769 -0.624 3.588) 4.049 2.797 ( -3.311 -1.441 1.835) 4.051 2.822 ( -1.897 0.026 -1.104) 2.195 2.832 ( 1.807 0.063 -1.145) 2.140 2.938 ( -3.355 -3.873 2.317) 5.624 2.984 ( -4.588 -2.573 -0.141) 5.262 3.042 ( -0.838 -1.790 1.997) 2.809 3.057 ( 0.718 -3.865 0.747) 4.002 3.105 ( 0.169 -5.669 -1.826) 5.958 3.134 ( -0.166 -0.835 -1.886) 2.069 3.253 ( -0.566 -1.192 1.960) 2.363 3.282 ( -2.773 1.914 1.570) 3.718 3.283 ( 0.131 -2.180 -0.064) 2.185 3.325 ( -1.735 2.325 1.147) 3.119 3.339 ( -2.889 2.115 0.216) 3.587 3.382 ( 0.584 0.260 0.820) 1.040 3.410 ( -0.166 2.651 -1.653) 3.129 3.430 ( -0.033 -1.085 -3.923) 4.071 3.512 ( 2.398 2.525 -0.624) 3.538 3.539 ( 1.260 4.429 -2.632) 5.304 3.621 ( 1.759 -1.676 2.260) 3.318 3.640 ( 1.563 -1.913 0.134) 2.474 3.702 ( 1.273 0.405 2.362) 2.714 3.785 ( -1.824 -2.472 -2.289) 3.831 3.873 ( 0.482 -0.921 -0.524) 1.164 3.899 ( -0.291 -0.132 -1.817) 1.844 4.042 ( -2.091 5.238 -0.096) 5.641 4.062 ( -1.355 1.752 -1.785) 2.844 4.201 ( 1.172 -2.570 3.191) 4.262 4.224 ( 1.584 -2.032 1.046) 2.781 4.629 ( -0.834 -0.429 1.001) 1.371 4.662 ( -1.501 -0.875 -2.112) 2.735 4.755 ( 0.679 -1.338 0.121) 1.505 4.776 ( 0.127 -1.787 -1.857) 2.580 4.934 ( 2.222 2.496 0.335) 3.358 4.943 ( 2.277 2.473 -0.510) 3.400 5.088 ( 0.028 -1.290 0.538) 1.398 5.106 ( -0.036 -1.611 -1.046) 1.921 5.163 ( -1.424 0.288 0.629) 1.583 5.170 ( -1.493 -1.052 0.973) 2.070 5.185 ( -1.259 -0.642 -1.137) 1.814 5.191 ( -1.229 -0.903 -0.888) 1.765 5.338 ( 0.394 1.231 1.813) 2.227 5.373 ( 0.705 -0.376 -1.099) 1.359 5.409 ( 2.248 0.383 0.810) 2.420 5.433 ( 2.432 -0.421 -1.098) 2.702 5.463 ( -0.369 0.107 1.016) 1.087 5.491 ( 1.340 -0.842 -1.550) 2.215 5.529 ( 0.005 1.346 0.281) 1.375 5.539 ( -0.917 2.414 -0.640) 2.660 12.348 ( -0.021 0.301 -0.210) 0.368 12.352 ( 0.229 0.056 -0.689) 0.728 12.404 ( -0.176 2.165 -0.228) 2.184 12.409 ( -0.380 2.871 -0.801) 3.005 12.492 ( -2.081 -0.333 0.837) 2.267 12.525 ( -2.655 -0.331 -2.029) 3.358 12.693 ( -2.724 -1.514 1.450) 3.437 12.704 ( -3.564 -2.882 0.315) 4.594 12.908 ( 1.620 1.851 1.555) 2.910 12.943 ( 0.869 1.602 -1.698) 2.491 13.072 ( 1.972 -0.689 0.430) 2.133 13.078 ( 1.540 -0.447 -0.339) 1.639 13.165 ( 0.297 -0.001 0.519) 0.598 13.172 ( -0.030 0.002 -0.136) 0.139 13.215 ( 0.358 -0.161 2.330) 2.362 13.259 ( 0.337 -1.230 -1.355) 1.861 ======================= Grid point 57 (24/27) ======================= q-point: ( 0.40 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.637 ( 1.702 11.119 -0.952) 11.289 0.664 ( -0.866 11.128 -3.591) 11.725 1.048 ( 7.961 2.689 8.267) 11.788 1.168 ( 7.427 -6.394 0.485) 9.813 1.228 ( -5.568 -1.633 3.201) 6.627 1.280 ( -1.695 -3.363 -0.144) 3.769 1.320 ( 2.477 -3.079 -2.944) 4.927 1.353 ( 1.568 -6.236 -5.033) 8.165 1.443 ( 2.047 0.297 5.259) 5.651 1.547 ( -4.700 0.809 3.072) 5.673 1.597 ( 1.196 -4.375 -2.940) 5.405 1.668 ( -1.394 -0.103 -2.594) 2.946 1.706 ( 4.577 0.691 3.297) 5.683 1.721 ( 0.859 0.728 1.139) 1.602 1.811 ( 0.416 4.113 0.901) 4.231 1.819 ( 2.181 4.928 0.248) 5.395 1.865 ( -2.137 1.823 0.642) 2.881 1.900 ( -2.004 2.489 -1.029) 3.357 2.080 ( 2.349 2.443 2.000) 3.935 2.114 ( 0.191 1.339 -0.156) 1.361 2.207 ( 1.636 -1.734 0.509) 2.438 2.215 ( 0.688 -2.279 -0.516) 2.436 2.360 ( 2.097 -1.641 1.349) 2.985 2.398 ( 3.650 -3.688 -2.112) 5.601 2.439 ( -3.222 -2.086 1.939) 4.300 2.467 ( 0.510 -0.078 -0.582) 0.777 2.517 ( 0.777 -0.091 -0.097) 0.788 2.544 ( -2.313 -1.104 -2.482) 3.568 2.639 ( 0.768 3.771 2.369) 4.519 2.683 ( 1.101 3.086 -1.467) 3.591 2.708 ( -3.538 0.297 1.577) 3.885 2.750 ( -3.444 0.148 -2.427) 4.217 2.816 ( 2.575 -2.125 3.835) 5.085 2.867 ( -0.879 -2.365 0.542) 2.581 2.875 ( 0.603 0.225 3.021) 3.089 2.921 ( -1.841 0.858 -0.079) 2.032 3.045 ( 1.511 -1.637 0.520) 2.287 3.075 ( 0.940 -2.735 -1.105) 3.096 3.089 ( -1.778 -3.722 -0.581) 4.166 3.117 ( -1.949 -0.908 -2.216) 3.088 3.209 ( -1.486 0.639 2.418) 2.909 3.223 ( -1.784 -0.270 1.468) 2.326 3.289 ( -0.149 1.595 -0.922) 1.849 3.296 ( -0.755 1.891 -1.622) 2.603 3.329 ( 1.501 -0.432 3.441) 3.779 3.368 ( -1.759 1.765 1.257) 2.791 3.412 ( 0.541 1.792 -1.979) 2.724 3.424 ( -0.391 -0.235 -3.817) 3.844 3.561 ( 1.503 4.090 -0.989) 4.468 3.569 ( 0.899 5.024 -1.356) 5.281 3.653 ( 1.746 -0.126 1.484) 2.295 3.694 ( 1.622 -0.451 -1.086) 2.003 3.726 ( -1.336 0.539 0.180) 1.452 3.736 ( 0.776 0.435 -1.540) 1.778 3.864 ( -0.935 -3.178 -1.318) 3.565 3.880 ( -1.589 -3.754 -1.854) 4.478 4.013 ( -0.158 4.233 1.563) 4.515 4.029 ( -1.375 3.497 0.021) 3.758 4.232 ( 1.323 -3.442 2.759) 4.605 4.246 ( 0.193 -3.497 1.566) 3.837 4.625 ( 0.409 0.798 0.186) 0.916 4.638 ( -0.749 0.669 -1.161) 1.534 4.760 ( -0.014 -2.156 -0.369) 2.187 4.767 ( -0.667 -2.187 -1.079) 2.528 4.996 ( 3.085 1.486 0.367) 3.444 5.006 ( 2.828 1.382 -0.521) 3.191 5.091 ( 0.043 -1.467 -0.059) 1.469 5.099 ( -0.631 -1.803 -0.811) 2.075 5.117 ( -1.936 0.800 0.544) 2.165 5.133 ( -2.743 0.715 -0.950) 2.989 5.166 ( 0.399 -0.446 0.332) 0.684 5.176 ( -0.408 -0.605 -0.528) 0.900 5.358 ( 1.317 0.942 1.221) 2.028 5.379 ( -0.238 0.146 -0.652) 0.709 5.435 ( -0.090 -0.342 0.119) 0.373 5.436 ( -0.573 0.308 0.360) 0.743 5.479 ( 1.554 1.084 1.331) 2.316 5.512 ( -1.401 1.841 -0.266) 2.328 5.529 ( 1.162 -1.541 -0.951) 2.152 5.536 ( 0.401 -0.338 -0.897) 1.039 12.353 ( 0.618 0.569 -0.365) 0.916 12.361 ( 0.370 0.397 -1.129) 1.253 12.397 ( -0.126 1.475 0.648) 1.616 12.409 ( -0.251 2.836 0.402) 2.876 12.441 ( -1.542 -0.364 -1.663) 2.297 12.457 ( -2.587 0.621 -2.553) 3.687 12.655 ( -0.767 -4.164 1.025) 4.357 12.657 ( -0.955 -4.159 0.831) 4.347 12.936 ( 0.949 3.519 0.832) 3.738 12.949 ( -0.242 3.500 -0.409) 3.532 13.108 ( 0.972 -1.021 -0.080) 1.412 13.108 ( 0.997 -1.184 -0.072) 1.549 13.164 ( -0.128 0.628 0.378) 0.744 13.167 ( -0.344 0.780 0.196) 0.874 13.234 ( 1.157 -1.197 1.549) 2.274 13.256 ( -0.666 -1.563 -0.249) 1.717 ======================= Grid point 60 (25/27) ======================= q-point: ( 0.00 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.675 ( 0.000 7.089 2.169) 7.414 0.700 ( 0.000 5.749 3.045) 6.506 0.860 ( 0.000 4.072 1.627) 4.385 0.981 ( 0.000 -3.993 3.181) 5.105 1.047 ( 0.000 -0.633 -11.341) 11.358 1.085 ( 0.000 -1.214 -5.465) 5.598 1.321 ( 0.000 -3.453 2.081) 4.032 1.372 ( 0.000 -8.078 -2.058) 8.336 1.490 ( 0.000 5.568 10.774) 12.127 1.491 ( 0.000 3.066 6.368) 7.067 1.609 ( 0.000 3.390 -0.742) 3.471 1.660 ( 0.000 0.980 0.571) 1.134 1.701 ( 0.000 1.480 -0.751) 1.660 1.723 ( 0.000 -1.901 -4.256) 4.661 1.792 ( 0.000 -0.410 -0.032) 0.411 1.796 ( 0.000 -0.665 0.922) 1.137 1.870 ( 0.000 0.121 0.076) 0.143 1.890 ( 0.000 -1.612 -0.865) 1.829 1.944 ( 0.000 -4.660 -1.410) 4.869 1.945 ( 0.000 -4.542 -1.227) 4.704 2.272 ( 0.000 5.358 2.945) 6.114 2.317 ( 0.000 2.419 -0.735) 2.528 2.367 ( 0.000 4.783 -0.625) 4.823 2.371 ( 0.000 4.115 -1.314) 4.320 2.457 ( 0.000 1.184 1.244) 1.717 2.479 ( 0.000 -1.046 3.426) 3.582 2.503 ( 0.000 2.162 -1.753) 2.783 2.585 ( 0.000 -4.484 -4.588) 6.415 2.724 ( 0.000 1.980 3.089) 3.669 2.730 ( 0.000 0.654 2.571) 2.653 2.767 ( 0.000 2.036 4.303) 4.760 2.795 ( 0.000 -2.113 3.244) 3.872 2.829 ( 0.000 1.455 0.561) 1.559 2.846 ( 0.000 -2.239 -1.522) 2.708 2.908 ( 0.000 -1.554 -4.037) 4.326 2.941 ( 0.000 -1.626 -5.536) 5.770 3.005 ( 0.000 -0.926 2.594) 2.754 3.014 ( 0.000 -0.735 1.513) 1.682 3.034 ( 0.000 -3.022 2.711) 4.060 3.084 ( 0.000 -4.712 -2.283) 5.236 3.226 ( 0.000 -0.388 1.379) 1.433 3.233 ( 0.000 -0.854 0.548) 1.014 3.350 ( 0.000 1.523 0.087) 1.525 3.359 ( 0.000 1.225 3.578) 3.782 3.376 ( 0.000 -0.781 -1.479) 1.672 3.385 ( 0.000 -0.885 3.294) 3.411 3.466 ( 0.000 3.421 1.065) 3.583 3.483 ( 0.000 2.424 -0.215) 2.434 3.503 ( 0.000 1.079 -2.547) 2.766 3.534 ( 0.000 -1.180 -3.640) 3.826 3.573 ( 0.000 -1.398 0.072) 1.399 3.581 ( 0.000 -2.769 -0.457) 2.807 3.683 ( 0.000 1.564 0.498) 1.641 3.725 ( 0.000 -2.849 -3.033) 4.161 3.905 ( 0.000 1.589 0.137) 1.595 3.917 ( 0.000 0.335 -0.632) 0.716 4.088 ( 0.000 0.760 0.395) 0.856 4.107 ( 0.000 -0.711 -0.664) 0.973 4.178 ( 0.000 0.678 1.832) 1.953 4.191 ( 0.000 -0.513 1.035) 1.156 4.623 ( 0.000 -0.028 -0.666) 0.667 4.640 ( 0.000 -1.802 -2.149) 2.805 4.748 ( 0.000 0.474 -0.322) 0.573 4.758 ( 0.000 -0.571 -1.241) 1.366 4.959 ( 0.000 2.144 -0.022) 2.144 4.964 ( 0.000 1.750 -0.453) 1.807 5.072 ( 0.000 -0.789 0.728) 1.073 5.080 ( 0.000 -1.639 0.039) 1.640 5.167 ( 0.000 -0.757 -0.270) 0.804 5.168 ( 0.000 -0.931 -0.171) 0.947 5.186 ( 0.000 -0.088 -0.139) 0.165 5.191 ( 0.000 -0.546 -0.715) 0.900 5.345 ( 0.000 0.056 0.346) 0.351 5.346 ( 0.000 0.048 0.187) 0.193 5.391 ( 0.000 1.164 0.956) 1.507 5.404 ( 0.000 -0.082 -0.265) 0.278 5.469 ( 0.000 0.014 -0.910) 0.911 5.472 ( 0.000 -0.352 -1.222) 1.272 5.567 ( 0.000 1.580 1.010) 1.875 5.579 ( 0.000 0.437 -0.147) 0.461 12.357 ( 0.000 0.394 -0.168) 0.428 12.357 ( 0.000 0.415 -0.101) 0.427 12.449 ( 0.000 1.950 0.123) 1.953 12.464 ( 0.000 1.113 -1.528) 1.890 12.501 ( 0.000 0.113 0.918) 0.925 12.527 ( 0.000 -1.729 -1.551) 2.323 12.746 ( 0.000 0.190 1.195) 1.210 12.753 ( 0.000 -0.634 0.645) 0.905 12.878 ( 0.000 0.666 0.385) 0.769 12.900 ( 0.000 -1.499 -1.593) 2.187 13.054 ( 0.000 0.372 0.195) 0.420 13.057 ( 0.000 0.005 -0.188) 0.188 13.157 ( 0.000 0.145 0.457) 0.479 13.163 ( 0.000 -0.468 -0.109) 0.480 13.222 ( 0.000 0.576 1.198) 1.329 13.235 ( 0.000 -0.840 0.068) 0.843 ======================= Grid point 61 (26/27) ======================= q-point: ( 0.20 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.753 ( 4.532 6.274 3.072) 8.327 0.771 ( 7.369 4.504 0.655) 8.661 0.918 ( 4.771 2.781 2.214) 5.949 1.028 ( 0.233 4.145 -5.200) 6.654 1.061 ( 6.001 -6.407 0.905) 8.825 1.140 ( 3.201 -4.599 -6.721) 8.751 1.327 ( -0.949 -0.462 2.015) 2.275 1.357 ( -2.628 -2.633 -0.424) 3.744 1.453 ( 1.311 -0.014 3.241) 3.496 1.493 ( -2.642 -1.808 0.156) 3.205 1.599 ( 1.546 3.694 7.098) 8.150 1.663 ( -2.021 -2.133 3.558) 4.614 1.739 ( 1.838 3.534 -3.656) 5.407 1.745 ( 1.496 3.082 -2.019) 3.976 1.812 ( 1.429 -0.859 -0.179) 1.677 1.828 ( 2.316 -1.673 -2.381) 3.719 1.897 ( 1.830 2.822 0.767) 3.450 1.903 ( 0.619 0.985 -0.262) 1.193 1.980 ( 4.253 -5.793 0.425) 7.200 1.989 ( 5.233 -4.585 0.954) 7.022 2.230 ( -2.285 6.017 1.212) 6.549 2.253 ( -2.792 5.432 -0.974) 6.185 2.344 ( -3.045 -3.321 0.627) 4.549 2.357 ( -2.668 -2.508 -1.128) 3.832 2.464 ( 1.079 2.152 0.709) 2.510 2.476 ( -0.309 1.159 1.975) 2.311 2.518 ( 0.895 2.495 -0.964) 2.821 2.573 ( -1.213 -2.668 -3.368) 4.465 2.718 ( -1.305 2.196 3.317) 4.186 2.726 ( -2.313 2.069 2.997) 4.314 2.744 ( -0.190 -1.000 3.058) 3.223 2.764 ( -1.968 -1.726 2.559) 3.661 2.801 ( -1.950 -0.564 -0.784) 2.176 2.823 ( -1.146 -2.198 -2.270) 3.362 2.927 ( 0.520 1.453 -1.158) 1.929 2.950 ( 0.849 -1.549 -3.217) 3.670 2.987 ( 0.563 1.338 1.146) 1.849 3.015 ( -1.045 -0.551 0.515) 1.289 3.046 ( 1.377 -2.087 1.646) 2.994 3.091 ( -0.174 -4.592 -0.955) 4.693 3.230 ( -0.051 -0.554 1.725) 1.812 3.237 ( 1.045 -1.370 1.255) 2.132 3.316 ( -2.235 1.530 1.949) 3.337 3.338 ( -1.903 -0.526 2.226) 2.976 3.366 ( -1.259 0.605 -0.691) 1.559 3.374 ( 0.162 -0.601 -0.460) 0.774 3.461 ( -1.563 3.054 -2.035) 3.989 3.471 ( -0.942 2.797 -2.153) 3.653 3.547 ( 4.551 0.651 1.004) 4.705 3.583 ( 2.364 -2.695 1.973) 4.092 3.598 ( 2.601 1.019 -3.189) 4.240 3.615 ( 3.567 0.176 -2.639) 4.441 3.701 ( 1.164 0.994 0.931) 1.791 3.744 ( 1.077 -2.578 -2.625) 3.834 3.874 ( -2.570 1.082 0.487) 2.830 3.894 ( -2.332 -0.681 -1.104) 2.668 4.092 ( 0.032 1.701 1.073) 2.012 4.113 ( 0.011 1.147 -0.419) 1.221 4.157 ( -1.089 -0.833 2.420) 2.781 4.183 ( -0.636 -2.148 0.364) 2.270 4.628 ( 0.535 0.394 -0.369) 0.760 4.643 ( 0.337 -1.071 -1.738) 2.069 4.740 ( -0.757 -0.130 -0.338) 0.839 4.749 ( -0.840 -0.995 -1.161) 1.744 4.983 ( 1.909 2.395 0.160) 3.066 4.990 ( 2.107 2.045 -0.489) 2.977 5.057 ( -0.707 -1.629 0.298) 1.801 5.066 ( -0.604 -2.245 -0.460) 2.370 5.160 ( -0.539 0.024 0.470) 0.715 5.164 ( -0.672 -0.299 0.188) 0.759 5.174 ( -0.669 0.019 -0.604) 0.902 5.180 ( -0.955 -0.501 -1.004) 1.473 5.359 ( 0.772 0.899 0.460) 1.271 5.369 ( 1.013 -0.233 -0.490) 1.149 5.418 ( 1.938 0.663 1.272) 2.411 5.431 ( 2.685 -0.430 0.586) 2.782 5.459 ( -0.890 0.056 -0.826) 1.215 5.470 ( 0.068 -1.037 -1.372) 1.721 5.559 ( -0.724 1.345 0.831) 1.739 5.568 ( -1.004 0.492 -0.029) 1.119 12.358 ( 0.142 0.444 -0.278) 0.543 12.359 ( 0.227 0.382 -0.280) 0.526 12.442 ( -0.813 1.603 -0.354) 1.832 12.453 ( -0.679 1.008 -1.560) 1.978 12.490 ( -1.110 0.623 0.948) 1.587 12.513 ( -0.952 -1.034 -1.270) 1.894 12.659 ( -5.677 -1.167 0.340) 5.805 12.664 ( -5.100 -1.399 0.007) 5.289 12.943 ( 3.614 1.681 0.958) 4.100 12.962 ( 3.568 -0.009 -0.803) 3.657 13.061 ( 0.523 -0.159 0.417) 0.687 13.067 ( 0.683 -0.596 -0.276) 0.948 13.166 ( 0.707 0.172 0.401) 0.831 13.170 ( 0.636 -0.165 0.037) 0.658 13.218 ( -0.343 0.485 1.375) 1.498 13.234 ( -0.221 -1.211 0.019) 1.232 ======================= Grid point 62 (27/27) ======================= q-point: ( 0.40 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.858 ( 4.403 11.044 0.774) 11.915 0.900 ( 1.861 12.434 -2.938) 12.912 1.041 ( 6.974 -5.831 3.264) 9.659 1.096 ( 6.049 0.480 0.395) 6.081 1.167 ( -1.821 -8.384 -1.492) 8.708 1.180 ( 3.607 -5.275 -1.936) 6.677 1.239 ( -5.878 -0.679 -0.631) 5.950 1.269 ( -4.958 -2.966 -2.526) 6.306 1.474 ( 2.288 3.445 4.884) 6.399 1.531 ( 2.844 -1.575 1.878) 3.755 1.568 ( -2.383 0.735 4.669) 5.293 1.635 ( -2.735 -4.281 1.238) 5.229 1.754 ( 1.397 4.809 -2.037) 5.406 1.772 ( 0.422 4.131 -2.502) 4.848 1.827 ( 0.936 -2.416 -0.872) 2.734 1.854 ( -0.699 -3.296 -2.691) 4.312 1.937 ( 2.769 5.607 0.848) 6.310 1.954 ( 2.221 5.391 -0.353) 5.841 2.075 ( 2.189 -5.273 1.952) 6.034 2.096 ( 1.545 -4.123 0.548) 4.437 2.212 ( 0.939 4.413 1.628) 4.796 2.228 ( -0.096 4.647 0.008) 4.648 2.308 ( 1.239 -4.816 0.352) 4.985 2.320 ( 0.411 -3.944 -0.654) 4.019 2.446 ( -1.367 1.868 1.470) 2.742 2.470 ( -1.151 0.018 -0.286) 1.186 2.505 ( -2.628 -0.673 -0.308) 2.730 2.518 ( -3.295 -1.588 -0.998) 3.792 2.682 ( 0.052 1.343 2.513) 2.850 2.710 ( 0.935 -1.231 1.965) 2.501 2.711 ( -1.537 1.308 0.308) 2.042 2.738 ( -1.454 -1.327 -0.212) 1.980 2.809 ( 2.764 1.169 1.310) 3.274 2.832 ( 2.057 -1.267 -0.214) 2.425 2.893 ( -3.183 1.002 1.882) 3.831 2.915 ( -3.663 -1.434 0.364) 3.950 3.025 ( 1.656 1.278 -0.316) 2.116 3.030 ( 1.686 0.439 -1.173) 2.100 3.071 ( 0.617 -1.671 -0.103) 1.784 3.081 ( -0.404 -2.731 -0.035) 2.761 3.229 ( 0.073 1.350 2.095) 2.494 3.249 ( -1.365 2.251 0.496) 2.679 3.272 ( 0.224 -1.605 0.740) 1.782 3.300 ( -1.825 -1.490 -0.648) 2.443 3.358 ( 1.201 2.473 0.454) 2.786 3.395 ( 0.498 -0.498 -1.584) 1.734 3.409 ( -1.568 1.390 0.758) 2.228 3.441 ( -1.889 -0.565 -1.870) 2.718 3.641 ( 2.943 3.528 -0.787) 4.661 3.644 ( 3.880 2.217 -0.688) 4.522 3.679 ( 2.223 2.609 -0.484) 3.462 3.692 ( 3.337 0.425 -1.362) 3.629 3.726 ( 2.043 -1.402 -1.164) 2.737 3.736 ( -1.637 -0.030 -1.517) 2.232 3.808 ( -3.213 -2.195 -0.911) 3.996 3.818 ( -4.335 -2.497 -1.416) 5.199 4.084 ( -0.222 3.485 1.774) 3.916 4.095 ( -1.069 3.716 0.992) 3.992 4.156 ( 0.596 -4.164 2.214) 4.754 4.170 ( -0.600 -4.195 1.111) 4.381 4.649 ( 1.292 1.608 -0.267) 2.080 4.658 ( 0.789 1.088 -1.160) 1.775 4.716 ( -1.164 -1.981 -0.394) 2.331 4.722 ( -1.439 -2.230 -1.015) 2.841 5.027 ( 1.824 1.660 0.178) 2.472 5.035 ( 1.439 1.585 -0.530) 2.205 5.059 ( 0.636 -1.719 -0.204) 1.844 5.065 ( 0.170 -1.653 -0.732) 1.816 5.137 ( -0.958 1.113 0.387) 1.518 5.148 ( -1.422 0.633 -0.605) 1.670 5.156 ( -0.187 -0.554 0.188) 0.614 5.164 ( -0.571 -0.705 -0.459) 1.017 5.380 ( 1.209 1.253 0.185) 1.751 5.388 ( 0.759 0.595 -0.604) 1.138 5.427 ( -0.907 -0.695 0.183) 1.157 5.431 ( -1.292 -0.879 -0.089) 1.566 5.492 ( 2.522 0.424 0.731) 2.660 5.502 ( 2.191 -0.897 -0.121) 2.370 5.536 ( -1.516 0.688 0.580) 1.763 5.540 ( -1.437 0.362 0.217) 1.497 12.369 ( 0.995 0.815 -0.569) 1.406 12.373 ( 1.147 0.504 -0.919) 1.554 12.411 ( -1.658 0.305 -0.315) 1.715 12.425 ( -2.320 -1.048 -1.362) 2.887 12.475 ( 0.461 3.801 0.238) 3.836 12.495 ( -0.963 2.760 -1.460) 3.268 12.570 ( -1.789 -4.063 0.580) 4.477 12.580 ( -2.328 -3.890 -0.263) 4.541 13.003 ( 1.784 3.350 0.851) 3.890 13.014 ( 0.953 2.963 -0.207) 3.119 13.073 ( 0.521 -2.302 0.469) 2.406 13.078 ( 0.169 -2.119 -0.122) 2.129 13.180 ( 0.576 0.971 0.548) 1.255 13.185 ( 0.404 0.930 0.147) 1.025 13.211 ( -0.022 -0.911 1.205) 1.511 13.223 ( -0.776 -1.677 0.248) 1.864 =================== 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 3/12000 10.0 17.619 14.573 9.345 0.000 0.000 -0.000 3/12000 20.0 5.263 3.959 2.485 0.000 0.000 -0.000 3/12000 30.0 2.642 2.098 1.261 0.000 0.000 -0.000 3/12000 40.0 1.696 1.409 0.825 0.000 0.000 0.000 3/12000 50.0 1.240 1.062 0.613 0.000 0.000 0.000 3/12000 60.0 0.978 0.855 0.489 0.000 0.000 0.000 3/12000 70.0 0.809 0.717 0.409 0.000 0.000 0.000 3/12000 80.0 0.691 0.619 0.352 0.000 0.000 0.000 3/12000 90.0 0.605 0.546 0.309 0.000 0.000 0.000 3/12000 100.0 0.538 0.489 0.277 0.000 0.000 0.000 3/12000 110.0 0.486 0.444 0.250 0.000 0.000 0.000 3/12000 120.0 0.443 0.407 0.229 0.000 0.000 0.000 3/12000 130.0 0.408 0.376 0.211 0.000 0.000 0.000 3/12000 140.0 0.379 0.350 0.196 0.000 0.000 0.000 3/12000 150.0 0.353 0.328 0.183 0.000 0.000 0.000 3/12000 160.0 0.332 0.308 0.172 0.000 0.000 0.000 3/12000 170.0 0.312 0.292 0.162 0.000 0.000 0.000 3/12000 180.0 0.296 0.277 0.154 0.000 0.000 0.000 3/12000 190.0 0.281 0.263 0.146 0.000 0.000 0.000 3/12000 200.0 0.267 0.251 0.139 0.000 0.000 0.000 3/12000 210.0 0.255 0.240 0.133 0.000 0.000 0.000 3/12000 220.0 0.244 0.230 0.127 0.000 0.000 0.000 3/12000 230.0 0.234 0.221 0.122 0.000 0.000 0.000 3/12000 240.0 0.225 0.213 0.117 0.000 0.000 0.000 3/12000 250.0 0.217 0.205 0.113 0.000 0.000 0.000 3/12000 260.0 0.209 0.198 0.109 0.000 0.000 0.000 3/12000 270.0 0.202 0.192 0.105 0.000 0.000 0.000 3/12000 280.0 0.195 0.186 0.102 0.000 0.000 0.000 3/12000 290.0 0.189 0.180 0.098 0.000 0.000 0.000 3/12000 300.0 0.183 0.175 0.095 0.000 0.000 -0.000 3/12000 310.0 0.178 0.170 0.093 0.000 0.000 -0.000 3/12000 320.0 0.173 0.165 0.090 0.000 0.000 -0.000 3/12000 330.0 0.168 0.160 0.087 0.000 0.000 -0.000 3/12000 340.0 0.163 0.156 0.085 0.000 0.000 -0.000 3/12000 350.0 0.159 0.152 0.083 0.000 0.000 -0.000 3/12000 360.0 0.155 0.149 0.081 0.000 0.000 -0.000 3/12000 370.0 0.151 0.145 0.079 0.000 0.000 -0.000 3/12000 380.0 0.147 0.142 0.077 0.000 0.000 -0.000 3/12000 390.0 0.144 0.138 0.075 0.000 0.000 -0.000 3/12000 400.0 0.141 0.135 0.073 0.000 0.000 -0.000 3/12000 410.0 0.138 0.132 0.072 0.000 0.000 -0.000 3/12000 420.0 0.135 0.130 0.070 0.000 0.000 -0.000 3/12000 430.0 0.132 0.127 0.069 0.000 0.000 -0.000 3/12000 440.0 0.129 0.124 0.067 0.000 0.000 -0.000 3/12000 450.0 0.126 0.122 0.066 0.000 0.000 -0.000 3/12000 460.0 0.124 0.119 0.065 0.000 0.000 -0.000 3/12000 470.0 0.121 0.117 0.063 0.000 0.000 -0.000 3/12000 480.0 0.119 0.115 0.062 0.000 0.000 -0.000 3/12000 490.0 0.117 0.113 0.061 0.000 0.000 -0.000 3/12000 500.0 0.115 0.111 0.060 0.000 0.000 -0.000 3/12000 510.0 0.113 0.109 0.059 0.000 0.000 -0.000 3/12000 520.0 0.111 0.107 0.058 0.000 0.000 -0.000 3/12000 530.0 0.109 0.105 0.057 0.000 0.000 -0.000 3/12000 540.0 0.107 0.103 0.056 0.000 0.000 -0.000 3/12000 550.0 0.105 0.102 0.055 0.000 0.000 -0.000 3/12000 560.0 0.104 0.100 0.054 0.000 0.000 -0.000 3/12000 570.0 0.102 0.099 0.053 0.000 0.000 -0.000 3/12000 580.0 0.100 0.097 0.052 0.000 0.000 -0.000 3/12000 590.0 0.099 0.096 0.051 0.000 0.000 -0.000 3/12000 600.0 0.097 0.094 0.051 0.000 0.000 -0.000 3/12000 610.0 0.096 0.093 0.050 0.000 0.000 -0.000 3/12000 620.0 0.094 0.091 0.049 0.000 0.000 -0.000 3/12000 630.0 0.093 0.090 0.048 0.000 0.000 -0.000 3/12000 640.0 0.092 0.089 0.048 0.000 0.000 -0.000 3/12000 650.0 0.090 0.088 0.047 0.000 0.000 -0.000 3/12000 660.0 0.089 0.086 0.046 0.000 0.000 -0.000 3/12000 670.0 0.088 0.085 0.046 0.000 0.000 -0.000 3/12000 680.0 0.087 0.084 0.045 0.000 0.000 -0.000 3/12000 690.0 0.086 0.083 0.045 0.000 0.000 -0.000 3/12000 700.0 0.084 0.082 0.044 0.000 0.000 -0.000 3/12000 710.0 0.083 0.081 0.043 0.000 0.000 -0.000 3/12000 720.0 0.082 0.080 0.043 0.000 0.000 -0.000 3/12000 730.0 0.081 0.079 0.042 0.000 0.000 -0.000 3/12000 740.0 0.080 0.078 0.042 0.000 0.000 -0.000 3/12000 750.0 0.079 0.077 0.041 0.000 0.000 -0.000 3/12000 760.0 0.078 0.076 0.041 0.000 0.000 -0.000 3/12000 770.0 0.077 0.075 0.040 0.000 0.000 -0.000 3/12000 780.0 0.076 0.074 0.040 0.000 0.000 -0.000 3/12000 790.0 0.076 0.073 0.039 0.000 0.000 -0.000 3/12000 800.0 0.075 0.073 0.039 0.000 0.000 -0.000 3/12000 810.0 0.074 0.072 0.039 0.000 0.000 -0.000 3/12000 820.0 0.073 0.071 0.038 0.000 0.000 -0.000 3/12000 830.0 0.072 0.070 0.038 0.000 0.000 -0.000 3/12000 840.0 0.071 0.069 0.037 0.000 0.000 -0.000 3/12000 850.0 0.071 0.069 0.037 0.000 0.000 -0.000 3/12000 860.0 0.070 0.068 0.036 0.000 0.000 -0.000 3/12000 870.0 0.069 0.067 0.036 0.000 0.000 -0.000 3/12000 880.0 0.068 0.067 0.036 0.000 0.000 -0.000 3/12000 890.0 0.068 0.066 0.035 0.000 0.000 -0.000 3/12000 900.0 0.067 0.065 0.035 0.000 0.000 -0.000 3/12000 910.0 0.066 0.065 0.035 0.000 0.000 -0.000 3/12000 920.0 0.066 0.064 0.034 0.000 0.000 -0.000 3/12000 930.0 0.065 0.063 0.034 0.000 0.000 -0.000 3/12000 940.0 0.064 0.063 0.034 0.000 0.000 -0.000 3/12000 950.0 0.064 0.062 0.033 0.000 0.000 -0.000 3/12000 960.0 0.063 0.062 0.033 0.000 0.000 -0.000 3/12000 970.0 0.063 0.061 0.033 0.000 0.000 -0.000 3/12000 980.0 0.062 0.060 0.032 0.000 0.000 -0.000 3/12000 990.0 0.061 0.060 0.032 0.000 0.000 -0.000 3/12000 1000.0 0.061 0.059 0.032 0.000 0.000 -0.000 3/12000 Thermal conductivity related properties were written into "kappa-m555.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:13:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|