----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:09:03]------------------------- Compiled with OpenMP support (max 32 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: [1 4 1] 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 11.570582410000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.726563280000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.570528220000000 Atomic positions (fractional): *1 S 0.41148994655156 0.75000000000000 0.07366769309134 32.065 2 S 0.58851005344844 0.25000000000000 0.92633230690866 32.065 3 S 0.91148994655156 0.75000000000000 0.42633230690866 32.065 4 S 0.08851005344844 0.25000000000000 0.57366769309134 32.065 *5 S 0.53165084938183 0.75000000000000 0.71576481058360 32.065 6 S 0.46834915061817 0.25000000000000 0.28423518941640 32.065 7 S 0.03165084938183 0.75000000000000 0.78423518941640 32.065 8 S 0.96834915061817 0.25000000000000 0.21576481058360 32.065 *9 S 0.12349638784111 0.75000000000000 0.02966311217395 32.065 10 S 0.87650361215889 0.25000000000000 0.97033688782605 32.065 11 S 0.62349638784111 0.75000000000000 0.47033688782605 32.065 12 S 0.37650361215889 0.25000000000000 0.52966311217395 32.065 *13 S 0.29659912600701 0.25000000000000 0.84230651894091 32.065 14 S 0.70340087399299 0.75000000000000 0.15769348105909 32.065 15 S 0.79659912600701 0.25000000000000 0.65769348105909 32.065 16 S 0.20340087399299 0.75000000000000 0.34230651894091 32.065 *17 Sc 0.05732437378485 0.25000000000000 0.38984563623113 44.956 18 Sc 0.94267562621515 0.75000000000000 0.61015436376887 44.956 19 Sc 0.55732437378485 0.25000000000000 0.11015436376887 44.956 20 Sc 0.44267562621515 0.75000000000000 0.88984563623113 44.956 *21 Sc 0.41762837066523 0.75000000000000 0.40432931887474 44.956 22 Sc 0.58237162933477 0.25000000000000 0.59567068112526 44.956 23 Sc 0.91762837066523 0.75000000000000 0.09567068112525 44.956 24 Sc 0.08237162933477 0.25000000000000 0.90432931887474 44.956 *25 Pb 0.74028206706506 0.25000000000000 0.32780993277440 207.200 26 Pb 0.25971793293494 0.75000000000000 0.67219006722560 207.200 27 Pb 0.24028206706506 0.25000000000000 0.17219006722560 207.200 28 Pb 0.75971793293494 0.75000000000000 0.82780993277440 207.200 -------------------------------- unit cell --------------------------------- Lattice vectors: a 11.570582410000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.726563280000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.570528220000000 Atomic positions (fractional): *1 S 0.41148994655156 0.75000000000000 0.07366769309134 32.065 > 1 2 S 0.58851005344844 0.25000000000000 0.92633230690866 32.065 > 2 3 S 0.91148994655156 0.75000000000000 0.42633230690866 32.065 > 3 4 S 0.08851005344844 0.25000000000000 0.57366769309134 32.065 > 4 *5 S 0.53165084938183 0.75000000000000 0.71576481058360 32.065 > 5 6 S 0.46834915061817 0.25000000000000 0.28423518941640 32.065 > 6 7 S 0.03165084938183 0.75000000000000 0.78423518941640 32.065 > 7 8 S 0.96834915061817 0.25000000000000 0.21576481058360 32.065 > 8 *9 S 0.12349638784111 0.75000000000000 0.02966311217395 32.065 > 9 10 S 0.87650361215889 0.25000000000000 0.97033688782605 32.065 > 10 11 S 0.62349638784111 0.75000000000000 0.47033688782605 32.065 > 11 12 S 0.37650361215889 0.25000000000000 0.52966311217395 32.065 > 12 *13 S 0.29659912600701 0.25000000000000 0.84230651894091 32.065 > 13 14 S 0.70340087399299 0.75000000000000 0.15769348105909 32.065 > 14 15 S 0.79659912600701 0.25000000000000 0.65769348105909 32.065 > 15 16 S 0.20340087399299 0.75000000000000 0.34230651894091 32.065 > 16 *17 Sc 0.05732437378485 0.25000000000000 0.38984563623113 44.956 > 17 18 Sc 0.94267562621515 0.75000000000000 0.61015436376887 44.956 > 18 19 Sc 0.55732437378485 0.25000000000000 0.11015436376887 44.956 > 19 20 Sc 0.44267562621515 0.75000000000000 0.88984563623113 44.956 > 20 *21 Sc 0.41762837066523 0.75000000000000 0.40432931887474 44.956 > 21 22 Sc 0.58237162933477 0.25000000000000 0.59567068112526 44.956 > 22 23 Sc 0.91762837066523 0.75000000000000 0.09567068112525 44.956 > 23 24 Sc 0.08237162933477 0.25000000000000 0.90432931887474 44.956 > 24 *25 Pb 0.74028206706506 0.25000000000000 0.32780993277440 207.200 > 25 26 Pb 0.25971793293494 0.75000000000000 0.67219006722560 207.200 > 26 27 Pb 0.24028206706506 0.25000000000000 0.17219006722560 207.200 > 27 28 Pb 0.75971793293494 0.75000000000000 0.82780993277440 207.200 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.570582410000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.906253120000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.570528220000000 Atomic positions (fractional): *1 S 0.41148994655156 0.18750000000000 0.07366769309134 32.065 > 1 2 S 0.41148994655156 0.43750000000000 0.07366769309134 32.065 > 1 3 S 0.41148994655156 0.68750000000000 0.07366769309134 32.065 > 1 4 S 0.41148994655156 0.93750000000000 0.07366769309134 32.065 > 1 5 S 0.58851005344844 0.06250000000000 0.92633230690866 32.065 > 2 6 S 0.58851005344844 0.31250000000000 0.92633230690866 32.065 > 2 7 S 0.58851005344844 0.56250000000000 0.92633230690866 32.065 > 2 8 S 0.58851005344844 0.81250000000000 0.92633230690866 32.065 > 2 9 S 0.91148994655156 0.18750000000000 0.42633230690866 32.065 > 3 10 S 0.91148994655156 0.43750000000000 0.42633230690866 32.065 > 3 11 S 0.91148994655156 0.68750000000000 0.42633230690866 32.065 > 3 12 S 0.91148994655156 0.93750000000000 0.42633230690866 32.065 > 3 13 S 0.08851005344844 0.06250000000000 0.57366769309134 32.065 > 4 14 S 0.08851005344844 0.31250000000000 0.57366769309134 32.065 > 4 15 S 0.08851005344844 0.56250000000000 0.57366769309134 32.065 > 4 16 S 0.08851005344844 0.81250000000000 0.57366769309134 32.065 > 4 *17 S 0.53165084938183 0.18750000000000 0.71576481058360 32.065 > 5 18 S 0.53165084938183 0.43750000000000 0.71576481058360 32.065 > 5 19 S 0.53165084938183 0.68750000000000 0.71576481058360 32.065 > 5 20 S 0.53165084938183 0.93750000000000 0.71576481058360 32.065 > 5 21 S 0.46834915061817 0.06250000000000 0.28423518941640 32.065 > 6 22 S 0.46834915061817 0.31250000000000 0.28423518941640 32.065 > 6 23 S 0.46834915061817 0.56250000000000 0.28423518941640 32.065 > 6 24 S 0.46834915061817 0.81250000000000 0.28423518941640 32.065 > 6 25 S 0.03165084938183 0.18750000000000 0.78423518941640 32.065 > 7 26 S 0.03165084938183 0.43750000000000 0.78423518941640 32.065 > 7 27 S 0.03165084938183 0.68750000000000 0.78423518941640 32.065 > 7 28 S 0.03165084938183 0.93750000000000 0.78423518941640 32.065 > 7 29 S 0.96834915061817 0.06250000000000 0.21576481058360 32.065 > 8 30 S 0.96834915061817 0.31250000000000 0.21576481058360 32.065 > 8 31 S 0.96834915061817 0.56250000000000 0.21576481058360 32.065 > 8 32 S 0.96834915061817 0.81250000000000 0.21576481058360 32.065 > 8 *33 S 0.12349638784111 0.18750000000000 0.02966311217395 32.065 > 9 34 S 0.12349638784111 0.43750000000000 0.02966311217395 32.065 > 9 35 S 0.12349638784111 0.68750000000000 0.02966311217395 32.065 > 9 36 S 0.12349638784111 0.93750000000000 0.02966311217395 32.065 > 9 37 S 0.87650361215889 0.06250000000000 0.97033688782605 32.065 > 10 38 S 0.87650361215889 0.31250000000000 0.97033688782605 32.065 > 10 39 S 0.87650361215889 0.56250000000000 0.97033688782605 32.065 > 10 40 S 0.87650361215889 0.81250000000000 0.97033688782605 32.065 > 10 41 S 0.62349638784111 0.18750000000000 0.47033688782605 32.065 > 11 42 S 0.62349638784111 0.43750000000000 0.47033688782605 32.065 > 11 43 S 0.62349638784111 0.68750000000000 0.47033688782605 32.065 > 11 44 S 0.62349638784111 0.93750000000000 0.47033688782605 32.065 > 11 45 S 0.37650361215889 0.06250000000000 0.52966311217395 32.065 > 12 46 S 0.37650361215889 0.31250000000000 0.52966311217395 32.065 > 12 47 S 0.37650361215889 0.56250000000000 0.52966311217395 32.065 > 12 48 S 0.37650361215889 0.81250000000000 0.52966311217395 32.065 > 12 *49 S 0.29659912600701 0.06250000000000 0.84230651894091 32.065 > 13 50 S 0.29659912600701 0.31250000000000 0.84230651894091 32.065 > 13 51 S 0.29659912600701 0.56250000000000 0.84230651894091 32.065 > 13 52 S 0.29659912600701 0.81250000000000 0.84230651894091 32.065 > 13 53 S 0.70340087399299 0.18750000000000 0.15769348105909 32.065 > 14 54 S 0.70340087399299 0.43750000000000 0.15769348105909 32.065 > 14 55 S 0.70340087399299 0.68750000000000 0.15769348105909 32.065 > 14 56 S 0.70340087399299 0.93750000000000 0.15769348105909 32.065 > 14 57 S 0.79659912600701 0.06250000000000 0.65769348105909 32.065 > 15 58 S 0.79659912600701 0.31250000000000 0.65769348105909 32.065 > 15 59 S 0.79659912600701 0.56250000000000 0.65769348105909 32.065 > 15 60 S 0.79659912600701 0.81250000000000 0.65769348105909 32.065 > 15 61 S 0.20340087399299 0.18750000000000 0.34230651894091 32.065 > 16 62 S 0.20340087399299 0.43750000000000 0.34230651894091 32.065 > 16 63 S 0.20340087399299 0.68750000000000 0.34230651894091 32.065 > 16 64 S 0.20340087399299 0.93750000000000 0.34230651894091 32.065 > 16 *65 Sc 0.05732437378485 0.06250000000000 0.38984563623113 44.956 > 17 66 Sc 0.05732437378485 0.31250000000000 0.38984563623113 44.956 > 17 67 Sc 0.05732437378485 0.56250000000000 0.38984563623113 44.956 > 17 68 Sc 0.05732437378485 0.81250000000000 0.38984563623113 44.956 > 17 69 Sc 0.94267562621515 0.18750000000000 0.61015436376887 44.956 > 18 70 Sc 0.94267562621515 0.43750000000000 0.61015436376887 44.956 > 18 71 Sc 0.94267562621515 0.68750000000000 0.61015436376887 44.956 > 18 72 Sc 0.94267562621515 0.93750000000000 0.61015436376887 44.956 > 18 73 Sc 0.55732437378485 0.06250000000000 0.11015436376887 44.956 > 19 74 Sc 0.55732437378485 0.31250000000000 0.11015436376887 44.956 > 19 75 Sc 0.55732437378485 0.56250000000000 0.11015436376887 44.956 > 19 76 Sc 0.55732437378485 0.81250000000000 0.11015436376887 44.956 > 19 77 Sc 0.44267562621515 0.18750000000000 0.88984563623113 44.956 > 20 78 Sc 0.44267562621515 0.43750000000000 0.88984563623113 44.956 > 20 79 Sc 0.44267562621515 0.68750000000000 0.88984563623113 44.956 > 20 80 Sc 0.44267562621515 0.93750000000000 0.88984563623113 44.956 > 20 *81 Sc 0.41762837066523 0.18750000000000 0.40432931887474 44.956 > 21 82 Sc 0.41762837066523 0.43750000000000 0.40432931887474 44.956 > 21 83 Sc 0.41762837066523 0.68750000000000 0.40432931887474 44.956 > 21 84 Sc 0.41762837066523 0.93750000000000 0.40432931887474 44.956 > 21 85 Sc 0.58237162933477 0.06250000000000 0.59567068112526 44.956 > 22 86 Sc 0.58237162933477 0.31250000000000 0.59567068112526 44.956 > 22 87 Sc 0.58237162933477 0.56250000000000 0.59567068112526 44.956 > 22 88 Sc 0.58237162933477 0.81250000000000 0.59567068112526 44.956 > 22 89 Sc 0.91762837066523 0.18750000000000 0.09567068112525 44.956 > 23 90 Sc 0.91762837066523 0.43750000000000 0.09567068112525 44.956 > 23 91 Sc 0.91762837066523 0.68750000000000 0.09567068112525 44.956 > 23 92 Sc 0.91762837066523 0.93750000000000 0.09567068112525 44.956 > 23 93 Sc 0.08237162933477 0.06250000000000 0.90432931887474 44.956 > 24 94 Sc 0.08237162933477 0.31250000000000 0.90432931887474 44.956 > 24 95 Sc 0.08237162933477 0.56250000000000 0.90432931887474 44.956 > 24 96 Sc 0.08237162933477 0.81250000000000 0.90432931887474 44.956 > 24 *97 Pb 0.74028206706506 0.06250000000000 0.32780993277440 207.200 > 25 98 Pb 0.74028206706506 0.31250000000000 0.32780993277440 207.200 > 25 99 Pb 0.74028206706506 0.56250000000000 0.32780993277440 207.200 > 25 100 Pb 0.74028206706506 0.81250000000000 0.32780993277440 207.200 > 25 101 Pb 0.25971793293494 0.18750000000000 0.67219006722560 207.200 > 26 102 Pb 0.25971793293494 0.43750000000000 0.67219006722560 207.200 > 26 103 Pb 0.25971793293494 0.68750000000000 0.67219006722560 207.200 > 26 104 Pb 0.25971793293494 0.93750000000000 0.67219006722560 207.200 > 26 105 Pb 0.24028206706506 0.06250000000000 0.17219006722560 207.200 > 27 106 Pb 0.24028206706506 0.31250000000000 0.17219006722560 207.200 > 27 107 Pb 0.24028206706506 0.56250000000000 0.17219006722560 207.200 > 27 108 Pb 0.24028206706506 0.81250000000000 0.17219006722560 207.200 > 27 109 Pb 0.75971793293494 0.18750000000000 0.82780993277440 207.200 > 28 110 Pb 0.75971793293494 0.43750000000000 0.82780993277440 207.200 > 28 111 Pb 0.75971793293494 0.68750000000000 0.82780993277440 207.200 > 28 112 Pb 0.75971793293494 0.93750000000000 0.82780993277440 207.200 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.0057251 0.0000000 0.0000000 0.0000000 10.5022605 0.0000000 0.0000000 0.0000000 10.3005138 -------------------------- Born effective charges -------------------------- 1 S -2.9480388 0.0000000 0.5801590 0.0000000 -3.3964446 0.0000000 0.2332062 0.0000000 -3.0770100 2 S -2.9480388 0.0000000 0.5801590 0.0000000 -3.3964446 0.0000000 0.2332062 0.0000000 -3.0770100 3 S -2.9480388 0.0000000 -0.5801590 0.0000000 -3.3964446 0.0000000 -0.2332062 0.0000000 -3.0770100 4 S -2.9480388 0.0000000 -0.5801590 0.0000000 -3.3964446 0.0000000 -0.2332062 0.0000000 -3.0770100 5 S -2.9202614 0.0000000 0.3508562 0.0000000 -2.7836932 0.0000000 0.2803921 0.0000000 -3.7562591 6 S -2.9202614 0.0000000 0.3508562 0.0000000 -2.7836932 0.0000000 0.2803921 0.0000000 -3.7562591 7 S -2.9202614 0.0000000 -0.3508562 0.0000000 -2.7836932 0.0000000 -0.2803921 0.0000000 -3.7562591 8 S -2.9202614 0.0000000 -0.3508562 0.0000000 -2.7836932 0.0000000 -0.2803921 0.0000000 -3.7562591 9 S -2.5719540 0.0000000 -0.5027622 0.0000000 -3.5528287 0.0000000 -0.3117316 0.0000000 -3.3704332 10 S -2.5719540 0.0000000 -0.5027622 0.0000000 -3.5528287 0.0000000 -0.3117316 0.0000000 -3.3704332 11 S -2.5719540 0.0000000 0.5027622 0.0000000 -3.5528287 0.0000000 0.3117316 0.0000000 -3.3704332 12 S -2.5719540 0.0000000 0.5027622 0.0000000 -3.5528287 0.0000000 0.3117316 0.0000000 -3.3704332 13 S -3.3161632 0.0000000 -0.2844319 0.0000000 -3.5034154 0.0000000 -0.3119540 0.0000000 -2.5676901 14 S -3.3161632 0.0000000 -0.2844319 0.0000000 -3.5034154 0.0000000 -0.3119540 0.0000000 -2.5676901 15 S -3.3161632 0.0000000 0.2844319 0.0000000 -3.5034154 0.0000000 0.3119540 0.0000000 -2.5676901 16 S -3.3161632 0.0000000 0.2844319 0.0000000 -3.5034154 0.0000000 0.3119540 0.0000000 -2.5676901 17 Sc 3.5504488 0.0000000 0.0434731 0.0000000 4.6125237 0.0000000 -0.4316296 0.0000000 4.6858334 18 Sc 3.5504488 0.0000000 0.0434731 0.0000000 4.6125237 0.0000000 -0.4316296 0.0000000 4.6858334 19 Sc 3.5504488 0.0000000 -0.0434731 0.0000000 4.6125237 0.0000000 0.4316296 0.0000000 4.6858334 20 Sc 3.5504488 0.0000000 -0.0434731 0.0000000 4.6125237 0.0000000 0.4316296 0.0000000 4.6858334 21 Sc 3.4338914 0.0000000 0.4530087 0.0000000 4.7526100 0.0000000 0.4791493 0.0000000 4.0143150 22 Sc 3.4338914 0.0000000 0.4530087 0.0000000 4.7526100 0.0000000 0.4791493 0.0000000 4.0143150 23 Sc 3.4338914 0.0000000 -0.4530087 0.0000000 4.7526100 0.0000000 -0.4791493 0.0000000 4.0143150 24 Sc 3.4338914 0.0000000 -0.4530087 0.0000000 4.7526100 0.0000000 -0.4791493 0.0000000 4.0143150 25 Pb 4.7720772 0.0000000 -0.1962249 0.0000000 3.8712483 0.0000000 -0.1605576 0.0000000 4.0712439 26 Pb 4.7720772 0.0000000 -0.1962249 0.0000000 3.8712483 0.0000000 -0.1605576 0.0000000 4.0712439 27 Pb 4.7720772 0.0000000 0.1962249 0.0000000 3.8712483 0.0000000 0.1605576 0.0000000 4.0712439 28 Pb 4.7720772 0.0000000 0.1962249 0.0000000 3.8712483 0.0000000 0.1605576 0.0000000 4.0712439 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1918 Number of blocks in projector: 1918 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: 490 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 280 Use standard eigh solver. Tree of FC basis block matrices: - (1918, 1883), data: False |-- (280, 273), data: True |-- (280, 273), data: True |-- (280, 273), data: True |-- (294, 294), data: True |-- (294, 294), data: True |-- (490, 476), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 480 - Time: 0.433 Solver_block: 200 / 480 - Time: 0.412 Solver_block: 300 / 480 - Time: 0.408 Solver_block: 400 / 480 - Time: 0.408 Solver_block: 480 / 480 - Time: 0.355 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.054 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1918 Number of blocks in projector: 1918 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: 490 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 280 Use standard eigh solver. Tree of FC basis block matrices: - (1918, 1883), data: False |-- (280, 273), data: True |-- (280, 273), data: True |-- (280, 273), data: True |-- (294, 294), data: True |-- (294, 294), data: True |-- (490, 476), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:09:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:09:28]------------------------- Compiled with OpenMP support (max 32 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): [1 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.570582410000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.726563280000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.570528220000000 Atomic positions (fractional): 1 S 0.41148994655156 0.75000000000000 0.07366769309134 32.065 2 S 0.58851005344844 0.25000000000000 0.92633230690866 32.065 3 S 0.91148994655156 0.75000000000000 0.42633230690866 32.065 4 S 0.08851005344844 0.25000000000000 0.57366769309134 32.065 5 S 0.53165084938183 0.75000000000000 0.71576481058360 32.065 6 S 0.46834915061817 0.25000000000000 0.28423518941640 32.065 7 S 0.03165084938183 0.75000000000000 0.78423518941640 32.065 8 S 0.96834915061817 0.25000000000000 0.21576481058360 32.065 9 S 0.12349638784111 0.75000000000000 0.02966311217395 32.065 10 S 0.87650361215889 0.25000000000000 0.97033688782605 32.065 11 S 0.62349638784111 0.75000000000000 0.47033688782605 32.065 12 S 0.37650361215889 0.25000000000000 0.52966311217395 32.065 13 S 0.29659912600701 0.25000000000000 0.84230651894091 32.065 14 S 0.70340087399299 0.75000000000000 0.15769348105909 32.065 15 S 0.79659912600701 0.25000000000000 0.65769348105909 32.065 16 S 0.20340087399299 0.75000000000000 0.34230651894091 32.065 17 Sc 0.05732437378485 0.25000000000000 0.38984563623113 44.956 18 Sc 0.94267562621515 0.75000000000000 0.61015436376887 44.956 19 Sc 0.55732437378485 0.25000000000000 0.11015436376887 44.956 20 Sc 0.44267562621515 0.75000000000000 0.88984563623113 44.956 21 Sc 0.41762837066523 0.75000000000000 0.40432931887474 44.956 22 Sc 0.58237162933477 0.25000000000000 0.59567068112526 44.956 23 Sc 0.91762837066523 0.75000000000000 0.09567068112525 44.956 24 Sc 0.08237162933477 0.25000000000000 0.90432931887474 44.956 25 Pb 0.74028206706506 0.25000000000000 0.32780993277440 207.200 26 Pb 0.25971793293494 0.75000000000000 0.67219006722560 207.200 27 Pb 0.24028206706506 0.25000000000000 0.17219006722560 207.200 28 Pb 0.75971793293494 0.75000000000000 0.82780993277440 207.200 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.570582410000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.906253120000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.570528220000000 Atomic positions (fractional): 1 S 0.41148994655156 0.18750000000000 0.07366769309134 32.065 > 1 2 S 0.41148994655156 0.43750000000000 0.07366769309134 32.065 > 1 3 S 0.41148994655156 0.68750000000000 0.07366769309134 32.065 > 1 4 S 0.41148994655156 0.93750000000000 0.07366769309134 32.065 > 1 5 S 0.58851005344844 0.06250000000000 0.92633230690866 32.065 > 5 6 S 0.58851005344844 0.31250000000000 0.92633230690866 32.065 > 5 7 S 0.58851005344844 0.56250000000000 0.92633230690866 32.065 > 5 8 S 0.58851005344844 0.81250000000000 0.92633230690866 32.065 > 5 9 S 0.91148994655156 0.18750000000000 0.42633230690866 32.065 > 9 10 S 0.91148994655156 0.43750000000000 0.42633230690866 32.065 > 9 11 S 0.91148994655156 0.68750000000000 0.42633230690866 32.065 > 9 12 S 0.91148994655156 0.93750000000000 0.42633230690866 32.065 > 9 13 S 0.08851005344844 0.06250000000000 0.57366769309134 32.065 > 13 14 S 0.08851005344844 0.31250000000000 0.57366769309134 32.065 > 13 15 S 0.08851005344844 0.56250000000000 0.57366769309134 32.065 > 13 16 S 0.08851005344844 0.81250000000000 0.57366769309134 32.065 > 13 17 S 0.53165084938183 0.18750000000000 0.71576481058360 32.065 > 17 18 S 0.53165084938183 0.43750000000000 0.71576481058360 32.065 > 17 19 S 0.53165084938183 0.68750000000000 0.71576481058360 32.065 > 17 20 S 0.53165084938183 0.93750000000000 0.71576481058360 32.065 > 17 21 S 0.46834915061817 0.06250000000000 0.28423518941640 32.065 > 21 22 S 0.46834915061817 0.31250000000000 0.28423518941640 32.065 > 21 23 S 0.46834915061817 0.56250000000000 0.28423518941640 32.065 > 21 24 S 0.46834915061817 0.81250000000000 0.28423518941640 32.065 > 21 25 S 0.03165084938183 0.18750000000000 0.78423518941640 32.065 > 25 26 S 0.03165084938183 0.43750000000000 0.78423518941640 32.065 > 25 27 S 0.03165084938183 0.68750000000000 0.78423518941640 32.065 > 25 28 S 0.03165084938183 0.93750000000000 0.78423518941640 32.065 > 25 29 S 0.96834915061817 0.06250000000000 0.21576481058360 32.065 > 29 30 S 0.96834915061817 0.31250000000000 0.21576481058360 32.065 > 29 31 S 0.96834915061817 0.56250000000000 0.21576481058360 32.065 > 29 32 S 0.96834915061817 0.81250000000000 0.21576481058360 32.065 > 29 33 S 0.12349638784111 0.18750000000000 0.02966311217395 32.065 > 33 34 S 0.12349638784111 0.43750000000000 0.02966311217395 32.065 > 33 35 S 0.12349638784111 0.68750000000000 0.02966311217395 32.065 > 33 36 S 0.12349638784111 0.93750000000000 0.02966311217395 32.065 > 33 37 S 0.87650361215889 0.06250000000000 0.97033688782605 32.065 > 37 38 S 0.87650361215889 0.31250000000000 0.97033688782605 32.065 > 37 39 S 0.87650361215889 0.56250000000000 0.97033688782605 32.065 > 37 40 S 0.87650361215889 0.81250000000000 0.97033688782605 32.065 > 37 41 S 0.62349638784111 0.18750000000000 0.47033688782605 32.065 > 41 42 S 0.62349638784111 0.43750000000000 0.47033688782605 32.065 > 41 43 S 0.62349638784111 0.68750000000000 0.47033688782605 32.065 > 41 44 S 0.62349638784111 0.93750000000000 0.47033688782605 32.065 > 41 45 S 0.37650361215889 0.06250000000000 0.52966311217395 32.065 > 45 46 S 0.37650361215889 0.31250000000000 0.52966311217395 32.065 > 45 47 S 0.37650361215889 0.56250000000000 0.52966311217395 32.065 > 45 48 S 0.37650361215889 0.81250000000000 0.52966311217395 32.065 > 45 49 S 0.29659912600701 0.06250000000000 0.84230651894091 32.065 > 49 50 S 0.29659912600701 0.31250000000000 0.84230651894091 32.065 > 49 51 S 0.29659912600701 0.56250000000000 0.84230651894091 32.065 > 49 52 S 0.29659912600701 0.81250000000000 0.84230651894091 32.065 > 49 53 S 0.70340087399299 0.18750000000000 0.15769348105909 32.065 > 53 54 S 0.70340087399299 0.43750000000000 0.15769348105909 32.065 > 53 55 S 0.70340087399299 0.68750000000000 0.15769348105909 32.065 > 53 56 S 0.70340087399299 0.93750000000000 0.15769348105909 32.065 > 53 57 S 0.79659912600701 0.06250000000000 0.65769348105909 32.065 > 57 58 S 0.79659912600701 0.31250000000000 0.65769348105909 32.065 > 57 59 S 0.79659912600701 0.56250000000000 0.65769348105909 32.065 > 57 60 S 0.79659912600701 0.81250000000000 0.65769348105909 32.065 > 57 61 S 0.20340087399299 0.18750000000000 0.34230651894091 32.065 > 61 62 S 0.20340087399299 0.43750000000000 0.34230651894091 32.065 > 61 63 S 0.20340087399299 0.68750000000000 0.34230651894091 32.065 > 61 64 S 0.20340087399299 0.93750000000000 0.34230651894091 32.065 > 61 65 Sc 0.05732437378485 0.06250000000000 0.38984563623113 44.956 > 65 66 Sc 0.05732437378485 0.31250000000000 0.38984563623113 44.956 > 65 67 Sc 0.05732437378485 0.56250000000000 0.38984563623113 44.956 > 65 68 Sc 0.05732437378485 0.81250000000000 0.38984563623113 44.956 > 65 69 Sc 0.94267562621515 0.18750000000000 0.61015436376887 44.956 > 69 70 Sc 0.94267562621515 0.43750000000000 0.61015436376887 44.956 > 69 71 Sc 0.94267562621515 0.68750000000000 0.61015436376887 44.956 > 69 72 Sc 0.94267562621515 0.93750000000000 0.61015436376887 44.956 > 69 73 Sc 0.55732437378485 0.06250000000000 0.11015436376887 44.956 > 73 74 Sc 0.55732437378485 0.31250000000000 0.11015436376887 44.956 > 73 75 Sc 0.55732437378485 0.56250000000000 0.11015436376887 44.956 > 73 76 Sc 0.55732437378485 0.81250000000000 0.11015436376887 44.956 > 73 77 Sc 0.44267562621515 0.18750000000000 0.88984563623113 44.956 > 77 78 Sc 0.44267562621515 0.43750000000000 0.88984563623113 44.956 > 77 79 Sc 0.44267562621515 0.68750000000000 0.88984563623113 44.956 > 77 80 Sc 0.44267562621515 0.93750000000000 0.88984563623113 44.956 > 77 81 Sc 0.41762837066523 0.18750000000000 0.40432931887474 44.956 > 81 82 Sc 0.41762837066523 0.43750000000000 0.40432931887474 44.956 > 81 83 Sc 0.41762837066523 0.68750000000000 0.40432931887474 44.956 > 81 84 Sc 0.41762837066523 0.93750000000000 0.40432931887474 44.956 > 81 85 Sc 0.58237162933477 0.06250000000000 0.59567068112526 44.956 > 85 86 Sc 0.58237162933477 0.31250000000000 0.59567068112526 44.956 > 85 87 Sc 0.58237162933477 0.56250000000000 0.59567068112526 44.956 > 85 88 Sc 0.58237162933477 0.81250000000000 0.59567068112526 44.956 > 85 89 Sc 0.91762837066523 0.18750000000000 0.09567068112525 44.956 > 89 90 Sc 0.91762837066523 0.43750000000000 0.09567068112525 44.956 > 89 91 Sc 0.91762837066523 0.68750000000000 0.09567068112525 44.956 > 89 92 Sc 0.91762837066523 0.93750000000000 0.09567068112525 44.956 > 89 93 Sc 0.08237162933477 0.06250000000000 0.90432931887474 44.956 > 93 94 Sc 0.08237162933477 0.31250000000000 0.90432931887474 44.956 > 93 95 Sc 0.08237162933477 0.56250000000000 0.90432931887474 44.956 > 93 96 Sc 0.08237162933477 0.81250000000000 0.90432931887474 44.956 > 93 97 Pb 0.74028206706506 0.06250000000000 0.32780993277440 207.200 > 97 98 Pb 0.74028206706506 0.31250000000000 0.32780993277440 207.200 > 97 99 Pb 0.74028206706506 0.56250000000000 0.32780993277440 207.200 > 97 100 Pb 0.74028206706506 0.81250000000000 0.32780993277440 207.200 > 97 101 Pb 0.25971793293494 0.18750000000000 0.67219006722560 207.200 > 101 102 Pb 0.25971793293494 0.43750000000000 0.67219006722560 207.200 > 101 103 Pb 0.25971793293494 0.68750000000000 0.67219006722560 207.200 > 101 104 Pb 0.25971793293494 0.93750000000000 0.67219006722560 207.200 > 101 105 Pb 0.24028206706506 0.06250000000000 0.17219006722560 207.200 > 105 106 Pb 0.24028206706506 0.31250000000000 0.17219006722560 207.200 > 105 107 Pb 0.24028206706506 0.56250000000000 0.17219006722560 207.200 > 105 108 Pb 0.24028206706506 0.81250000000000 0.17219006722560 207.200 > 105 109 Pb 0.75971793293494 0.18750000000000 0.82780993277440 207.200 > 109 110 Pb 0.75971793293494 0.43750000000000 0.82780993277440 207.200 > 109 111 Pb 0.75971793293494 0.68750000000000 0.82780993277440 207.200 > 109 112 Pb 0.75971793293494 0.93750000000000 0.82780993277440 207.200 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.0057251 0.0000000 0.0000000 0.0000000 10.5022605 0.0000000 0.0000000 0.0000000 10.3005138 -------------------------- Born effective charges -------------------------- 1 S -2.9480388 0.0000000 0.5801590 0.0000000 -3.3964446 0.0000000 0.2332062 0.0000000 -3.0770100 2 S -2.9480388 0.0000000 0.5801590 0.0000000 -3.3964446 0.0000000 0.2332062 0.0000000 -3.0770100 3 S -2.9480388 0.0000000 -0.5801590 0.0000000 -3.3964446 0.0000000 -0.2332062 0.0000000 -3.0770100 4 S -2.9480388 0.0000000 -0.5801590 0.0000000 -3.3964446 0.0000000 -0.2332062 0.0000000 -3.0770100 5 S -2.9202614 0.0000000 0.3508562 0.0000000 -2.7836932 0.0000000 0.2803921 0.0000000 -3.7562591 6 S -2.9202614 0.0000000 0.3508562 0.0000000 -2.7836932 0.0000000 0.2803921 0.0000000 -3.7562591 7 S -2.9202614 0.0000000 -0.3508562 0.0000000 -2.7836932 0.0000000 -0.2803921 0.0000000 -3.7562591 8 S -2.9202614 0.0000000 -0.3508562 0.0000000 -2.7836932 0.0000000 -0.2803921 0.0000000 -3.7562591 9 S -2.5719540 0.0000000 -0.5027622 0.0000000 -3.5528287 0.0000000 -0.3117316 0.0000000 -3.3704332 10 S -2.5719540 0.0000000 -0.5027622 0.0000000 -3.5528287 0.0000000 -0.3117316 0.0000000 -3.3704332 11 S -2.5719540 0.0000000 0.5027622 0.0000000 -3.5528287 0.0000000 0.3117316 0.0000000 -3.3704332 12 S -2.5719540 0.0000000 0.5027622 0.0000000 -3.5528287 0.0000000 0.3117316 0.0000000 -3.3704332 13 S -3.3161632 0.0000000 -0.2844319 0.0000000 -3.5034154 0.0000000 -0.3119540 0.0000000 -2.5676901 14 S -3.3161632 0.0000000 -0.2844319 0.0000000 -3.5034154 0.0000000 -0.3119540 0.0000000 -2.5676901 15 S -3.3161632 0.0000000 0.2844319 0.0000000 -3.5034154 0.0000000 0.3119540 0.0000000 -2.5676901 16 S -3.3161632 0.0000000 0.2844319 0.0000000 -3.5034154 0.0000000 0.3119540 0.0000000 -2.5676901 17 Sc 3.5504488 0.0000000 0.0434731 0.0000000 4.6125237 0.0000000 -0.4316296 0.0000000 4.6858334 18 Sc 3.5504488 0.0000000 0.0434731 0.0000000 4.6125237 0.0000000 -0.4316296 0.0000000 4.6858334 19 Sc 3.5504488 0.0000000 -0.0434731 0.0000000 4.6125237 0.0000000 0.4316296 0.0000000 4.6858334 20 Sc 3.5504488 0.0000000 -0.0434731 0.0000000 4.6125237 0.0000000 0.4316296 0.0000000 4.6858334 21 Sc 3.4338914 0.0000000 0.4530087 0.0000000 4.7526100 0.0000000 0.4791493 0.0000000 4.0143150 22 Sc 3.4338914 0.0000000 0.4530087 0.0000000 4.7526100 0.0000000 0.4791493 0.0000000 4.0143150 23 Sc 3.4338914 0.0000000 -0.4530087 0.0000000 4.7526100 0.0000000 -0.4791493 0.0000000 4.0143150 24 Sc 3.4338914 0.0000000 -0.4530087 0.0000000 4.7526100 0.0000000 -0.4791493 0.0000000 4.0143150 25 Pb 4.7720772 0.0000000 -0.1962249 0.0000000 3.8712483 0.0000000 -0.1605576 0.0000000 4.0712439 26 Pb 4.7720772 0.0000000 -0.1962249 0.0000000 3.8712483 0.0000000 -0.1605576 0.0000000 4.0712439 27 Pb 4.7720772 0.0000000 0.1962249 0.0000000 3.8712483 0.0000000 0.1605576 0.0000000 4.0712439 28 Pb 4.7720772 0.0000000 0.1962249 0.0000000 3.8712483 0.0000000 0.1605576 0.0000000 4.0712439 ---------------------------------------------------------------------------- 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[ 17, 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[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yxx) -0.00000000 (yxx) -0.00000000 (yxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xz) -0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:09:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:09:55]------------------------- Compiled with OpenMP support (max 32 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): [1 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.570582410000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.726563280000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.570528220000000 Atomic positions (fractional): 1 S 0.41148994655156 0.75000000000000 0.07366769309134 32.065 2 S 0.58851005344844 0.25000000000000 0.92633230690866 32.065 3 S 0.91148994655156 0.75000000000000 0.42633230690866 32.065 4 S 0.08851005344844 0.25000000000000 0.57366769309134 32.065 5 S 0.53165084938183 0.75000000000000 0.71576481058360 32.065 6 S 0.46834915061817 0.25000000000000 0.28423518941640 32.065 7 S 0.03165084938183 0.75000000000000 0.78423518941640 32.065 8 S 0.96834915061817 0.25000000000000 0.21576481058360 32.065 9 S 0.12349638784111 0.75000000000000 0.02966311217395 32.065 10 S 0.87650361215889 0.25000000000000 0.97033688782605 32.065 11 S 0.62349638784111 0.75000000000000 0.47033688782605 32.065 12 S 0.37650361215889 0.25000000000000 0.52966311217395 32.065 13 S 0.29659912600701 0.25000000000000 0.84230651894091 32.065 14 S 0.70340087399299 0.75000000000000 0.15769348105909 32.065 15 S 0.79659912600701 0.25000000000000 0.65769348105909 32.065 16 S 0.20340087399299 0.75000000000000 0.34230651894091 32.065 17 Sc 0.05732437378485 0.25000000000000 0.38984563623113 44.956 18 Sc 0.94267562621515 0.75000000000000 0.61015436376887 44.956 19 Sc 0.55732437378485 0.25000000000000 0.11015436376887 44.956 20 Sc 0.44267562621515 0.75000000000000 0.88984563623113 44.956 21 Sc 0.41762837066523 0.75000000000000 0.40432931887474 44.956 22 Sc 0.58237162933477 0.25000000000000 0.59567068112526 44.956 23 Sc 0.91762837066523 0.75000000000000 0.09567068112525 44.956 24 Sc 0.08237162933477 0.25000000000000 0.90432931887474 44.956 25 Pb 0.74028206706506 0.25000000000000 0.32780993277440 207.200 26 Pb 0.25971793293494 0.75000000000000 0.67219006722560 207.200 27 Pb 0.24028206706506 0.25000000000000 0.17219006722560 207.200 28 Pb 0.75971793293494 0.75000000000000 0.82780993277440 207.200 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.570582410000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.906253120000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.570528220000000 Atomic positions (fractional): 1 S 0.41148994655156 0.18750000000000 0.07366769309134 32.065 > 1 2 S 0.41148994655156 0.43750000000000 0.07366769309134 32.065 > 1 3 S 0.41148994655156 0.68750000000000 0.07366769309134 32.065 > 1 4 S 0.41148994655156 0.93750000000000 0.07366769309134 32.065 > 1 5 S 0.58851005344844 0.06250000000000 0.92633230690866 32.065 > 5 6 S 0.58851005344844 0.31250000000000 0.92633230690866 32.065 > 5 7 S 0.58851005344844 0.56250000000000 0.92633230690866 32.065 > 5 8 S 0.58851005344844 0.81250000000000 0.92633230690866 32.065 > 5 9 S 0.91148994655156 0.18750000000000 0.42633230690866 32.065 > 9 10 S 0.91148994655156 0.43750000000000 0.42633230690866 32.065 > 9 11 S 0.91148994655156 0.68750000000000 0.42633230690866 32.065 > 9 12 S 0.91148994655156 0.93750000000000 0.42633230690866 32.065 > 9 13 S 0.08851005344844 0.06250000000000 0.57366769309134 32.065 > 13 14 S 0.08851005344844 0.31250000000000 0.57366769309134 32.065 > 13 15 S 0.08851005344844 0.56250000000000 0.57366769309134 32.065 > 13 16 S 0.08851005344844 0.81250000000000 0.57366769309134 32.065 > 13 17 S 0.53165084938183 0.18750000000000 0.71576481058360 32.065 > 17 18 S 0.53165084938183 0.43750000000000 0.71576481058360 32.065 > 17 19 S 0.53165084938183 0.68750000000000 0.71576481058360 32.065 > 17 20 S 0.53165084938183 0.93750000000000 0.71576481058360 32.065 > 17 21 S 0.46834915061817 0.06250000000000 0.28423518941640 32.065 > 21 22 S 0.46834915061817 0.31250000000000 0.28423518941640 32.065 > 21 23 S 0.46834915061817 0.56250000000000 0.28423518941640 32.065 > 21 24 S 0.46834915061817 0.81250000000000 0.28423518941640 32.065 > 21 25 S 0.03165084938183 0.18750000000000 0.78423518941640 32.065 > 25 26 S 0.03165084938183 0.43750000000000 0.78423518941640 32.065 > 25 27 S 0.03165084938183 0.68750000000000 0.78423518941640 32.065 > 25 28 S 0.03165084938183 0.93750000000000 0.78423518941640 32.065 > 25 29 S 0.96834915061817 0.06250000000000 0.21576481058360 32.065 > 29 30 S 0.96834915061817 0.31250000000000 0.21576481058360 32.065 > 29 31 S 0.96834915061817 0.56250000000000 0.21576481058360 32.065 > 29 32 S 0.96834915061817 0.81250000000000 0.21576481058360 32.065 > 29 33 S 0.12349638784111 0.18750000000000 0.02966311217395 32.065 > 33 34 S 0.12349638784111 0.43750000000000 0.02966311217395 32.065 > 33 35 S 0.12349638784111 0.68750000000000 0.02966311217395 32.065 > 33 36 S 0.12349638784111 0.93750000000000 0.02966311217395 32.065 > 33 37 S 0.87650361215889 0.06250000000000 0.97033688782605 32.065 > 37 38 S 0.87650361215889 0.31250000000000 0.97033688782605 32.065 > 37 39 S 0.87650361215889 0.56250000000000 0.97033688782605 32.065 > 37 40 S 0.87650361215889 0.81250000000000 0.97033688782605 32.065 > 37 41 S 0.62349638784111 0.18750000000000 0.47033688782605 32.065 > 41 42 S 0.62349638784111 0.43750000000000 0.47033688782605 32.065 > 41 43 S 0.62349638784111 0.68750000000000 0.47033688782605 32.065 > 41 44 S 0.62349638784111 0.93750000000000 0.47033688782605 32.065 > 41 45 S 0.37650361215889 0.06250000000000 0.52966311217395 32.065 > 45 46 S 0.37650361215889 0.31250000000000 0.52966311217395 32.065 > 45 47 S 0.37650361215889 0.56250000000000 0.52966311217395 32.065 > 45 48 S 0.37650361215889 0.81250000000000 0.52966311217395 32.065 > 45 49 S 0.29659912600701 0.06250000000000 0.84230651894091 32.065 > 49 50 S 0.29659912600701 0.31250000000000 0.84230651894091 32.065 > 49 51 S 0.29659912600701 0.56250000000000 0.84230651894091 32.065 > 49 52 S 0.29659912600701 0.81250000000000 0.84230651894091 32.065 > 49 53 S 0.70340087399299 0.18750000000000 0.15769348105909 32.065 > 53 54 S 0.70340087399299 0.43750000000000 0.15769348105909 32.065 > 53 55 S 0.70340087399299 0.68750000000000 0.15769348105909 32.065 > 53 56 S 0.70340087399299 0.93750000000000 0.15769348105909 32.065 > 53 57 S 0.79659912600701 0.06250000000000 0.65769348105909 32.065 > 57 58 S 0.79659912600701 0.31250000000000 0.65769348105909 32.065 > 57 59 S 0.79659912600701 0.56250000000000 0.65769348105909 32.065 > 57 60 S 0.79659912600701 0.81250000000000 0.65769348105909 32.065 > 57 61 S 0.20340087399299 0.18750000000000 0.34230651894091 32.065 > 61 62 S 0.20340087399299 0.43750000000000 0.34230651894091 32.065 > 61 63 S 0.20340087399299 0.68750000000000 0.34230651894091 32.065 > 61 64 S 0.20340087399299 0.93750000000000 0.34230651894091 32.065 > 61 65 Sc 0.05732437378485 0.06250000000000 0.38984563623113 44.956 > 65 66 Sc 0.05732437378485 0.31250000000000 0.38984563623113 44.956 > 65 67 Sc 0.05732437378485 0.56250000000000 0.38984563623113 44.956 > 65 68 Sc 0.05732437378485 0.81250000000000 0.38984563623113 44.956 > 65 69 Sc 0.94267562621515 0.18750000000000 0.61015436376887 44.956 > 69 70 Sc 0.94267562621515 0.43750000000000 0.61015436376887 44.956 > 69 71 Sc 0.94267562621515 0.68750000000000 0.61015436376887 44.956 > 69 72 Sc 0.94267562621515 0.93750000000000 0.61015436376887 44.956 > 69 73 Sc 0.55732437378485 0.06250000000000 0.11015436376887 44.956 > 73 74 Sc 0.55732437378485 0.31250000000000 0.11015436376887 44.956 > 73 75 Sc 0.55732437378485 0.56250000000000 0.11015436376887 44.956 > 73 76 Sc 0.55732437378485 0.81250000000000 0.11015436376887 44.956 > 73 77 Sc 0.44267562621515 0.18750000000000 0.88984563623113 44.956 > 77 78 Sc 0.44267562621515 0.43750000000000 0.88984563623113 44.956 > 77 79 Sc 0.44267562621515 0.68750000000000 0.88984563623113 44.956 > 77 80 Sc 0.44267562621515 0.93750000000000 0.88984563623113 44.956 > 77 81 Sc 0.41762837066523 0.18750000000000 0.40432931887474 44.956 > 81 82 Sc 0.41762837066523 0.43750000000000 0.40432931887474 44.956 > 81 83 Sc 0.41762837066523 0.68750000000000 0.40432931887474 44.956 > 81 84 Sc 0.41762837066523 0.93750000000000 0.40432931887474 44.956 > 81 85 Sc 0.58237162933477 0.06250000000000 0.59567068112526 44.956 > 85 86 Sc 0.58237162933477 0.31250000000000 0.59567068112526 44.956 > 85 87 Sc 0.58237162933477 0.56250000000000 0.59567068112526 44.956 > 85 88 Sc 0.58237162933477 0.81250000000000 0.59567068112526 44.956 > 85 89 Sc 0.91762837066523 0.18750000000000 0.09567068112525 44.956 > 89 90 Sc 0.91762837066523 0.43750000000000 0.09567068112525 44.956 > 89 91 Sc 0.91762837066523 0.68750000000000 0.09567068112525 44.956 > 89 92 Sc 0.91762837066523 0.93750000000000 0.09567068112525 44.956 > 89 93 Sc 0.08237162933477 0.06250000000000 0.90432931887474 44.956 > 93 94 Sc 0.08237162933477 0.31250000000000 0.90432931887474 44.956 > 93 95 Sc 0.08237162933477 0.56250000000000 0.90432931887474 44.956 > 93 96 Sc 0.08237162933477 0.81250000000000 0.90432931887474 44.956 > 93 97 Pb 0.74028206706506 0.06250000000000 0.32780993277440 207.200 > 97 98 Pb 0.74028206706506 0.31250000000000 0.32780993277440 207.200 > 97 99 Pb 0.74028206706506 0.56250000000000 0.32780993277440 207.200 > 97 100 Pb 0.74028206706506 0.81250000000000 0.32780993277440 207.200 > 97 101 Pb 0.25971793293494 0.18750000000000 0.67219006722560 207.200 > 101 102 Pb 0.25971793293494 0.43750000000000 0.67219006722560 207.200 > 101 103 Pb 0.25971793293494 0.68750000000000 0.67219006722560 207.200 > 101 104 Pb 0.25971793293494 0.93750000000000 0.67219006722560 207.200 > 101 105 Pb 0.24028206706506 0.06250000000000 0.17219006722560 207.200 > 105 106 Pb 0.24028206706506 0.31250000000000 0.17219006722560 207.200 > 105 107 Pb 0.24028206706506 0.56250000000000 0.17219006722560 207.200 > 105 108 Pb 0.24028206706506 0.81250000000000 0.17219006722560 207.200 > 105 109 Pb 0.75971793293494 0.18750000000000 0.82780993277440 207.200 > 109 110 Pb 0.75971793293494 0.43750000000000 0.82780993277440 207.200 > 109 111 Pb 0.75971793293494 0.68750000000000 0.82780993277440 207.200 > 109 112 Pb 0.75971793293494 0.93750000000000 0.82780993277440 207.200 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 10.0057251 0.0000000 0.0000000 0.0000000 10.5022605 0.0000000 0.0000000 0.0000000 10.3005138 -------------------------- Born effective charges -------------------------- 1 S -2.9480388 0.0000000 0.5801590 0.0000000 -3.3964446 0.0000000 0.2332062 0.0000000 -3.0770100 2 S -2.9480388 0.0000000 0.5801590 0.0000000 -3.3964446 0.0000000 0.2332062 0.0000000 -3.0770100 3 S -2.9480388 0.0000000 -0.5801590 0.0000000 -3.3964446 0.0000000 -0.2332062 0.0000000 -3.0770100 4 S -2.9480388 0.0000000 -0.5801590 0.0000000 -3.3964446 0.0000000 -0.2332062 0.0000000 -3.0770100 5 S -2.9202614 0.0000000 0.3508562 0.0000000 -2.7836932 0.0000000 0.2803921 0.0000000 -3.7562591 6 S -2.9202614 0.0000000 0.3508562 0.0000000 -2.7836932 0.0000000 0.2803921 0.0000000 -3.7562591 7 S -2.9202614 0.0000000 -0.3508562 0.0000000 -2.7836932 0.0000000 -0.2803921 0.0000000 -3.7562591 8 S -2.9202614 0.0000000 -0.3508562 0.0000000 -2.7836932 0.0000000 -0.2803921 0.0000000 -3.7562591 9 S -2.5719540 0.0000000 -0.5027622 0.0000000 -3.5528287 0.0000000 -0.3117316 0.0000000 -3.3704332 10 S -2.5719540 0.0000000 -0.5027622 0.0000000 -3.5528287 0.0000000 -0.3117316 0.0000000 -3.3704332 11 S -2.5719540 0.0000000 0.5027622 0.0000000 -3.5528287 0.0000000 0.3117316 0.0000000 -3.3704332 12 S -2.5719540 0.0000000 0.5027622 0.0000000 -3.5528287 0.0000000 0.3117316 0.0000000 -3.3704332 13 S -3.3161632 0.0000000 -0.2844319 0.0000000 -3.5034154 0.0000000 -0.3119540 0.0000000 -2.5676901 14 S -3.3161632 0.0000000 -0.2844319 0.0000000 -3.5034154 0.0000000 -0.3119540 0.0000000 -2.5676901 15 S -3.3161632 0.0000000 0.2844319 0.0000000 -3.5034154 0.0000000 0.3119540 0.0000000 -2.5676901 16 S -3.3161632 0.0000000 0.2844319 0.0000000 -3.5034154 0.0000000 0.3119540 0.0000000 -2.5676901 17 Sc 3.5504488 0.0000000 0.0434731 0.0000000 4.6125237 0.0000000 -0.4316296 0.0000000 4.6858334 18 Sc 3.5504488 0.0000000 0.0434731 0.0000000 4.6125237 0.0000000 -0.4316296 0.0000000 4.6858334 19 Sc 3.5504488 0.0000000 -0.0434731 0.0000000 4.6125237 0.0000000 0.4316296 0.0000000 4.6858334 20 Sc 3.5504488 0.0000000 -0.0434731 0.0000000 4.6125237 0.0000000 0.4316296 0.0000000 4.6858334 21 Sc 3.4338914 0.0000000 0.4530087 0.0000000 4.7526100 0.0000000 0.4791493 0.0000000 4.0143150 22 Sc 3.4338914 0.0000000 0.4530087 0.0000000 4.7526100 0.0000000 0.4791493 0.0000000 4.0143150 23 Sc 3.4338914 0.0000000 -0.4530087 0.0000000 4.7526100 0.0000000 -0.4791493 0.0000000 4.0143150 24 Sc 3.4338914 0.0000000 -0.4530087 0.0000000 4.7526100 0.0000000 -0.4791493 0.0000000 4.0143150 25 Pb 4.7720772 0.0000000 -0.1962249 0.0000000 3.8712483 0.0000000 -0.1605576 0.0000000 4.0712439 26 Pb 4.7720772 0.0000000 -0.1962249 0.0000000 3.8712483 0.0000000 -0.1605576 0.0000000 4.0712439 27 Pb 4.7720772 0.0000000 0.1962249 0.0000000 3.8712483 0.0000000 0.1605576 0.0000000 4.0712439 28 Pb 4.7720772 0.0000000 0.1962249 0.0000000 3.8712483 0.0000000 0.1605576 0.0000000 4.0712439 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yxx) -0.00000000 (yxx) -0.00000000 (yxx) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 13 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.50, Number of G-points: 293, Lambda: 0.17 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/63) ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 63 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 0.990 ( 0.000 0.000 0.000) 0.000 1.035 ( 0.000 0.000 0.000) 0.000 1.050 ( 0.000 0.000 0.000) 0.000 1.062 ( 0.000 0.000 0.000) 0.000 1.380 ( 0.000 0.000 0.000) 0.000 1.391 ( 0.000 0.000 0.000) 0.000 1.408 ( 0.000 0.000 0.000) 0.000 1.468 ( 0.000 0.000 0.000) 0.000 1.547 ( 0.000 0.000 0.000) 0.000 1.732 ( 0.000 0.000 0.000) 0.000 1.996 ( 0.000 0.000 0.000) 0.000 2.122 ( 0.000 0.000 0.000) 0.000 2.272 ( 0.000 0.000 0.000) 0.000 2.488 ( 0.000 0.000 0.000) 0.000 2.516 ( 0.000 0.000 0.000) 0.000 2.596 ( 0.000 0.000 0.000) 0.000 2.735 ( 0.000 0.000 0.000) 0.000 2.847 ( 0.000 0.000 0.000) 0.000 2.891 ( 0.000 0.000 0.000) 0.000 3.210 ( 0.000 0.000 0.000) 0.000 3.396 ( 0.000 0.000 0.000) 0.000 3.398 ( 0.000 0.000 0.000) 0.000 3.529 ( 0.000 0.000 0.000) 0.000 3.905 ( 0.000 0.000 0.000) 0.000 4.022 ( 0.000 0.000 0.000) 0.000 4.242 ( 0.000 0.000 0.000) 0.000 4.376 ( 0.000 0.000 0.000) 0.000 4.647 ( 0.000 0.000 0.000) 0.000 4.653 ( 0.000 0.000 0.000) 0.000 4.809 ( 0.000 0.000 0.000) 0.000 4.870 ( 0.000 0.000 0.000) 0.000 4.902 ( 0.000 0.000 0.000) 0.000 5.002 ( 0.000 0.000 0.000) 0.000 5.188 ( 0.000 0.000 0.000) 0.000 5.222 ( 0.000 0.000 0.000) 0.000 5.524 ( 0.000 0.000 0.000) 0.000 5.731 ( 0.000 0.000 0.000) 0.000 6.055 ( 0.000 0.000 0.000) 0.000 6.096 ( 0.000 0.000 0.000) 0.000 6.232 ( 0.000 0.000 0.000) 0.000 6.272 ( 0.000 0.000 0.000) 0.000 6.276 ( 0.000 0.000 0.000) 0.000 6.331 ( 0.000 0.000 0.000) 0.000 6.547 ( 0.000 0.000 0.000) 0.000 6.596 ( 0.000 0.000 0.000) 0.000 6.654 ( 0.000 0.000 0.000) 0.000 6.729 ( 0.000 0.000 0.000) 0.000 6.732 ( 0.000 0.000 0.000) 0.000 6.785 ( 0.000 0.000 0.000) 0.000 6.792 ( 0.000 0.000 0.000) 0.000 6.828 ( 0.000 0.000 0.000) 0.000 7.027 ( 0.000 0.000 0.000) 0.000 7.090 ( 0.000 0.000 0.000) 0.000 7.111 ( 0.000 0.000 0.000) 0.000 7.134 ( 0.000 0.000 0.000) 0.000 7.170 ( 0.000 0.000 0.000) 0.000 7.233 ( 0.000 0.000 0.000) 0.000 7.376 ( 0.000 0.000 0.000) 0.000 7.379 ( 0.000 0.000 0.000) 0.000 7.387 ( 0.000 0.000 0.000) 0.000 7.794 ( 0.000 0.000 0.000) 0.000 7.799 ( 0.000 0.000 0.000) 0.000 7.838 ( 0.000 0.000 0.000) 0.000 7.919 ( 0.000 0.000 0.000) 0.000 8.036 ( 0.000 0.000 0.000) 0.000 8.273 ( 0.000 0.000 0.000) 0.000 8.396 ( 0.000 0.000 0.000) 0.000 8.432 ( 0.000 0.000 0.000) 0.000 8.563 ( 0.000 0.000 0.000) 0.000 8.854 ( 0.000 0.000 0.000) 0.000 9.078 ( 0.000 0.000 0.000) 0.000 9.312 ( 0.000 0.000 0.000) 0.000 9.340 ( 0.000 0.000 0.000) 0.000 9.440 ( 0.000 0.000 0.000) 0.000 9.807 ( 0.000 0.000 0.000) 0.000 9.838 ( 0.000 0.000 0.000) 0.000 9.887 ( 0.000 0.000 0.000) 0.000 10.475 ( 0.000 0.000 0.000) 0.000 10.615 ( 0.000 0.000 0.000) 0.000 10.617 ( 0.000 0.000 0.000) 0.000 10.792 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/63) ======================= q-point: ( 0.25 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.516 ( 22.976 0.000 0.000) 22.976 0.517 ( 21.112 0.000 0.000) 21.112 0.993 ( 38.227 0.000 0.000) 38.227 0.997 ( -3.439 0.000 0.000) 3.439 1.003 ( 1.142 0.000 0.000) 1.142 1.059 ( -0.612 0.000 0.000) 0.612 1.109 ( 4.722 0.000 0.000) 4.722 1.255 ( -6.459 0.000 0.000) 6.459 1.308 ( -5.904 0.000 0.000) 5.904 1.526 ( 5.653 0.000 0.000) 5.653 1.551 ( 5.125 0.000 0.000) 5.125 1.751 ( 0.236 0.000 0.000) 0.236 1.840 ( -11.641 0.000 0.000) 11.641 1.956 ( -1.685 0.000 0.000) 1.685 1.997 ( -10.710 0.000 0.000) 10.710 2.495 ( 10.829 0.000 0.000) 10.829 2.521 ( -1.531 0.000 0.000) 1.531 2.593 ( 0.108 0.000 0.000) 0.108 2.673 ( -3.630 0.000 0.000) 3.630 2.788 ( -4.883 0.000 0.000) 4.883 2.982 ( 6.222 0.000 0.000) 6.222 3.114 ( 1.744 0.000 0.000) 1.744 3.197 ( -1.958 0.000 0.000) 1.958 3.406 ( -5.412 0.000 0.000) 5.412 3.415 ( 1.938 0.000 0.000) 1.938 3.514 ( -1.402 0.000 0.000) 1.402 3.829 ( 1.363 0.000 0.000) 1.363 4.087 ( 1.562 0.000 0.000) 1.562 4.287 ( 3.760 0.000 0.000) 3.760 4.392 ( 0.813 0.000 0.000) 0.813 4.625 ( -1.144 0.000 0.000) 1.144 4.762 ( -3.861 0.000 0.000) 3.861 4.837 ( -1.947 0.000 0.000) 1.947 4.937 ( -5.242 0.000 0.000) 5.242 4.969 ( 4.393 0.000 0.000) 4.393 5.052 ( -9.787 0.000 0.000) 9.787 5.087 ( -0.938 0.000 0.000) 0.938 5.175 ( -8.348 0.000 0.000) 8.348 5.242 ( -7.971 0.000 0.000) 7.971 5.575 ( -10.900 0.000 0.000) 10.900 6.081 ( 2.347 0.000 0.000) 2.347 6.234 ( -3.443 0.000 0.000) 3.443 6.280 ( 0.704 0.000 0.000) 0.704 6.284 ( 9.541 0.000 0.000) 9.541 6.322 ( -0.812 0.000 0.000) 0.812 6.336 ( 6.557 0.000 0.000) 6.557 6.561 ( 0.979 0.000 0.000) 0.979 6.591 ( -0.409 0.000 0.000) 0.409 6.642 ( -0.594 0.000 0.000) 0.594 6.739 ( 0.560 0.000 0.000) 0.560 6.741 ( 0.969 0.000 0.000) 0.969 6.758 ( -3.356 0.000 0.000) 3.356 6.781 ( -0.195 0.000 0.000) 0.195 6.817 ( -0.958 0.000 0.000) 0.958 7.041 ( 1.177 0.000 0.000) 1.177 7.092 ( -0.049 0.000 0.000) 0.049 7.104 ( -0.348 0.000 0.000) 0.348 7.127 ( -0.555 0.000 0.000) 0.555 7.179 ( 0.840 0.000 0.000) 0.840 7.224 ( -0.777 0.000 0.000) 0.777 7.297 ( -2.651 0.000 0.000) 2.651 7.402 ( -0.820 0.000 0.000) 0.820 7.729 ( -0.322 0.000 0.000) 0.322 7.739 ( 11.633 0.000 0.000) 11.633 7.850 ( 0.164 0.000 0.000) 0.164 7.954 ( 6.261 0.000 0.000) 6.261 7.994 ( 6.317 0.000 0.000) 6.317 8.136 ( 5.672 0.000 0.000) 5.672 8.365 ( 11.659 0.000 0.000) 11.659 8.540 ( -0.629 0.000 0.000) 0.629 8.585 ( 11.891 0.000 0.000) 11.891 8.720 ( -10.764 0.000 0.000) 10.764 9.093 ( 2.928 0.000 0.000) 2.928 9.169 ( -13.653 0.000 0.000) 13.653 9.284 ( -7.171 0.000 0.000) 7.171 9.387 ( -5.166 0.000 0.000) 5.166 9.724 ( -1.350 0.000 0.000) 1.350 9.766 ( 0.138 0.000 0.000) 0.138 10.009 ( 5.685 0.000 0.000) 5.685 10.375 ( -8.271 0.000 0.000) 8.271 10.575 ( 1.948 0.000 0.000) 1.948 10.602 ( -0.192 0.000 0.000) 0.192 10.684 ( 4.132 0.000 0.000) 4.132 10.819 ( -2.639 0.000 0.000) 2.639 ======================= Grid point 2 (3/63) ======================= q-point: (-0.50 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.861 ( -10.326 0.000 0.000) 10.326 0.861 ( 10.326 0.000 0.000) 10.326 0.963 ( -17.246 0.000 0.000) 17.246 0.963 ( 17.246 0.000 0.000) 17.246 1.034 ( -1.530 0.000 0.000) 1.530 1.034 ( 1.530 0.000 0.000) 1.530 1.197 ( -3.776 0.000 0.000) 3.776 1.197 ( 3.776 0.000 0.000) 3.776 1.564 ( -13.939 0.000 0.000) 13.939 1.564 ( 13.939 0.000 0.000) 13.939 1.693 ( -6.385 0.000 0.000) 6.385 1.693 ( 6.385 0.000 0.000) 6.385 1.726 ( -12.416 0.000 0.000) 12.416 1.726 ( 12.416 0.000 0.000) 12.416 2.242 ( -22.536 0.000 0.000) 22.536 2.242 ( 22.536 0.000 0.000) 22.536 2.613 ( -1.813 0.000 0.000) 1.813 2.613 ( 1.813 0.000 0.000) 1.813 2.673 ( -6.024 0.000 0.000) 6.024 2.673 ( 6.024 0.000 0.000) 6.024 3.114 ( -5.417 0.000 0.000) 5.417 3.114 ( 5.417 0.000 0.000) 5.417 3.200 ( -7.380 0.000 0.000) 7.380 3.200 ( 7.380 0.000 0.000) 7.380 3.469 ( -2.614 0.000 0.000) 2.614 3.469 ( 2.614 0.000 0.000) 2.614 4.028 ( -9.463 0.000 0.000) 9.463 4.028 ( 9.463 0.000 0.000) 9.463 4.373 ( -3.122 0.000 0.000) 3.122 4.373 ( 3.122 0.000 0.000) 3.122 4.653 ( -4.556 0.000 0.000) 4.556 4.653 ( 4.556 0.000 0.000) 4.556 4.837 ( -2.683 0.000 0.000) 2.683 4.837 ( 2.683 0.000 0.000) 2.683 4.898 ( -0.590 0.000 0.000) 0.590 4.898 ( 0.590 0.000 0.000) 0.590 5.085 ( -4.895 0.000 0.000) 4.895 5.085 ( 4.895 0.000 0.000) 4.895 5.344 ( -9.742 0.000 0.000) 9.742 5.344 ( 9.742 0.000 0.000) 9.742 6.150 ( -3.835 0.000 0.000) 3.835 6.150 ( 3.835 0.000 0.000) 3.835 6.300 ( -1.064 0.000 0.000) 1.064 6.300 ( 1.064 0.000 0.000) 1.064 6.410 ( -1.306 0.000 0.000) 1.306 6.410 ( 1.306 0.000 0.000) 1.306 6.579 ( -0.684 0.000 0.000) 0.684 6.579 ( 0.684 0.000 0.000) 0.684 6.668 ( -3.618 0.000 0.000) 3.618 6.668 ( 3.618 0.000 0.000) 3.618 6.751 ( -0.340 0.000 0.000) 0.340 6.751 ( 0.340 0.000 0.000) 0.340 6.791 ( -1.223 0.000 0.000) 1.223 6.791 ( 1.223 0.000 0.000) 1.223 7.072 ( -1.443 0.000 0.000) 1.443 7.072 ( 1.443 0.000 0.000) 1.443 7.112 ( -0.735 0.000 0.000) 0.735 7.112 ( 0.735 0.000 0.000) 0.735 7.202 ( -1.153 0.000 0.000) 1.153 7.202 ( 1.153 0.000 0.000) 1.153 7.322 ( -4.303 0.000 0.000) 4.303 7.322 ( 4.303 0.000 0.000) 4.303 7.802 ( -4.422 0.000 0.000) 4.422 7.802 ( 4.422 0.000 0.000) 4.422 7.938 ( -5.826 0.000 0.000) 5.826 7.938 ( 5.826 0.000 0.000) 5.826 8.165 ( -5.737 0.000 0.000) 5.737 8.165 ( 5.737 0.000 0.000) 5.737 8.531 ( -3.065 0.000 0.000) 3.065 8.531 ( 3.065 0.000 0.000) 3.065 8.736 ( -15.549 0.000 0.000) 15.549 8.736 ( 15.549 0.000 0.000) 15.549 8.978 ( -11.938 0.000 0.000) 11.938 8.978 ( 11.938 0.000 0.000) 11.938 9.245 ( -6.741 0.000 0.000) 6.741 9.245 ( 6.741 0.000 0.000) 6.741 9.753 ( -1.586 0.000 0.000) 1.586 9.753 ( 1.586 0.000 0.000) 1.586 10.167 ( -9.406 0.000 0.000) 9.406 10.167 ( 9.406 0.000 0.000) 9.406 10.599 ( -0.303 0.000 0.000) 0.303 10.599 ( 0.303 0.000 0.000) 0.303 10.762 ( -2.856 0.000 0.000) 2.856 10.762 ( 2.856 0.000 0.000) 2.856 ======================= Grid point 5 (4/63) ======================= q-point: ( 0.00 0.08 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.502 ( 0.000 20.804 0.000) 20.804 0.621 ( 0.000 27.664 0.000) 27.664 1.022 ( 0.000 37.214 0.000) 37.214 1.040 ( 0.000 1.279 0.000) 1.279 1.162 ( 0.000 14.258 0.000) 14.258 1.164 ( 0.000 11.012 0.000) 11.012 1.179 ( 0.000 10.451 0.000) 10.451 1.378 ( 0.000 -1.118 0.000) 1.118 1.384 ( 0.000 0.713 0.000) 0.713 1.430 ( 0.000 1.929 0.000) 1.929 1.601 ( 0.000 6.266 0.000) 6.266 1.671 ( 0.000 -4.445 0.000) 4.445 1.872 ( 0.000 -7.854 0.000) 7.854 2.024 ( 0.000 25.164 0.000) 25.164 2.322 ( 0.000 4.934 0.000) 4.934 2.431 ( 0.000 24.422 0.000) 24.422 2.487 ( 0.000 1.141 0.000) 1.141 2.545 ( 0.000 4.333 0.000) 4.333 2.790 ( 0.000 14.733 0.000) 14.733 2.819 ( 0.000 -0.410 0.000) 0.410 2.948 ( 0.000 18.663 0.000) 18.663 3.026 ( 0.000 9.981 0.000) 9.981 3.429 ( 0.000 17.543 0.000) 17.543 3.466 ( 0.000 7.166 0.000) 7.166 3.505 ( 0.000 8.670 0.000) 8.670 3.724 ( 0.000 18.314 0.000) 18.314 3.923 ( 0.000 2.399 0.000) 2.399 4.111 ( 0.000 8.880 0.000) 8.880 4.224 ( 0.000 -1.649 0.000) 1.649 4.394 ( 0.000 1.239 0.000) 1.239 4.601 ( 0.000 -3.931 0.000) 3.931 4.628 ( 0.000 -1.816 0.000) 1.816 4.812 ( 0.000 0.218 0.000) 0.218 4.829 ( 0.000 -6.253 0.000) 6.253 4.894 ( 0.000 4.568 0.000) 4.568 5.040 ( 0.000 3.769 0.000) 3.769 5.046 ( 0.000 -11.563 0.000) 11.563 5.177 ( 0.000 -3.935 0.000) 3.935 5.443 ( 0.000 -6.561 0.000) 6.561 5.738 ( 0.000 1.254 0.000) 1.254 5.901 ( 0.000 -13.432 0.000) 13.432 6.133 ( 0.000 -4.938 0.000) 4.938 6.194 ( 0.000 9.682 0.000) 9.682 6.382 ( 0.000 2.861 0.000) 2.861 6.418 ( 0.000 11.900 0.000) 11.900 6.427 ( 0.000 -9.080 0.000) 9.080 6.437 ( 0.000 7.172 0.000) 7.172 6.602 ( 0.000 -2.533 0.000) 2.533 6.651 ( 0.000 0.696 0.000) 0.696 6.813 ( 0.000 7.328 0.000) 7.328 6.833 ( 0.000 3.561 0.000) 3.561 6.907 ( 0.000 8.197 0.000) 8.197 7.039 ( 0.000 15.250 0.000) 15.250 7.065 ( 0.000 2.650 0.000) 2.650 7.201 ( 0.000 7.981 0.000) 7.981 7.228 ( 0.000 5.056 0.000) 5.056 7.269 ( 0.000 15.242 0.000) 15.242 7.312 ( 0.000 10.288 0.000) 10.288 7.372 ( 0.000 0.786 0.000) 0.786 7.373 ( 0.000 17.020 0.000) 17.020 7.432 ( 0.000 3.974 0.000) 3.974 7.513 ( 0.000 10.851 0.000) 10.851 7.835 ( 0.000 -0.441 0.000) 0.441 7.851 ( 0.000 6.923 0.000) 6.923 7.858 ( 0.000 5.329 0.000) 5.329 7.882 ( 0.000 -3.433 0.000) 3.433 8.018 ( 0.000 -1.848 0.000) 1.848 8.228 ( 0.000 -4.158 0.000) 4.158 8.363 ( 0.000 -3.216 0.000) 3.216 8.425 ( 0.000 -0.989 0.000) 0.989 8.497 ( 0.000 -5.673 0.000) 5.673 8.827 ( 0.000 -2.427 0.000) 2.427 9.021 ( 0.000 -5.270 0.000) 5.270 9.284 ( 0.000 -5.211 0.000) 5.211 9.315 ( 0.000 0.492 0.000) 0.492 9.391 ( 0.000 -4.614 0.000) 4.614 9.744 ( 0.000 -13.536 0.000) 13.536 9.764 ( 0.000 -4.032 0.000) 4.032 9.769 ( 0.000 -6.138 0.000) 6.138 10.383 ( 0.000 -8.339 0.000) 8.339 10.488 ( 0.000 -11.824 0.000) 11.824 10.518 ( 0.000 -8.770 0.000) 8.770 10.614 ( 0.000 -1.487 0.000) 1.487 10.645 ( 0.000 -13.229 0.000) 13.229 ======================= Grid point 6 (5/63) ======================= q-point: ( 0.25 0.08 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.780 ( 12.591 19.502 0.000) 23.214 0.806 ( 16.457 14.023 0.000) 21.621 1.044 ( 1.541 0.444 0.000) 1.604 1.132 ( -2.648 10.351 0.000) 10.684 1.167 ( -1.585 9.446 0.000) 9.578 1.182 ( 1.312 10.680 0.000) 10.760 1.242 ( 15.571 18.734 0.000) 24.360 1.304 ( -3.248 4.697 0.000) 5.711 1.322 ( -3.697 2.326 0.000) 4.368 1.531 ( 4.846 -1.788 0.000) 5.165 1.684 ( 0.068 -4.864 0.000) 4.864 1.704 ( 6.316 11.889 0.000) 13.462 1.775 ( -8.127 -4.851 0.000) 9.464 2.163 ( 5.625 23.710 0.000) 24.369 2.225 ( -13.123 14.752 0.000) 19.744 2.496 ( 14.803 0.744 0.000) 14.821 2.566 ( 0.450 9.604 0.000) 9.614 2.686 ( 7.107 -5.808 0.000) 9.178 2.765 ( -2.096 8.258 0.000) 8.520 2.803 ( -1.403 6.687 0.000) 6.832 2.915 ( 0.542 16.185 0.000) 16.194 3.174 ( 9.481 8.155 0.000) 12.506 3.327 ( -10.125 9.725 0.000) 14.039 3.475 ( -0.642 12.061 0.000) 12.078 3.595 ( 5.261 10.921 0.000) 12.122 3.714 ( -1.185 18.059 0.000) 18.097 3.856 ( -0.562 3.809 0.000) 3.850 4.120 ( 0.015 5.489 0.000) 5.489 4.268 ( 3.579 -1.379 0.000) 3.835 4.385 ( -0.665 -0.649 0.000) 0.929 4.590 ( 0.136 -2.379 0.000) 2.382 4.639 ( 1.076 -6.261 0.000) 6.352 4.814 ( -1.522 -6.371 0.000) 6.550 4.876 ( 0.385 -4.351 0.000) 4.368 4.913 ( 0.977 1.910 0.000) 2.145 4.951 ( -6.501 -7.597 0.000) 9.999 4.982 ( -3.403 4.239 0.000) 5.436 5.124 ( -18.616 -7.654 0.000) 20.128 5.184 ( 1.997 0.042 0.000) 1.997 5.568 ( -11.213 0.797 0.000) 11.241 6.069 ( 8.866 -11.964 0.000) 14.891 6.210 ( 1.515 6.945 0.000) 7.109 6.250 ( 5.449 -1.701 0.000) 5.708 6.348 ( -2.485 6.502 0.000) 6.961 6.389 ( -1.593 -10.503 0.000) 10.623 6.442 ( -0.174 -1.197 0.000) 1.210 6.450 ( 2.837 11.793 0.000) 12.129 6.591 ( -1.450 3.167 0.000) 3.483 6.660 ( 1.189 0.985 0.000) 1.544 6.795 ( -3.381 4.964 0.000) 6.006 6.828 ( 1.202 7.670 0.000) 7.764 6.885 ( -1.342 7.739 0.000) 7.854 7.048 ( 1.270 16.100 0.000) 16.150 7.097 ( 2.651 4.460 0.000) 5.188 7.189 ( -1.103 7.810 0.000) 7.888 7.244 ( -2.939 15.249 0.000) 15.529 7.259 ( 1.570 7.935 0.000) 8.089 7.299 ( 0.396 9.886 0.000) 9.894 7.338 ( -2.148 6.576 0.000) 6.918 7.366 ( -0.264 15.757 0.000) 15.759 7.466 ( 1.552 6.182 0.000) 6.373 7.599 ( -4.192 20.794 0.000) 21.212 7.752 ( -2.256 3.718 0.000) 4.349 7.827 ( 0.210 1.050 0.000) 1.071 7.887 ( -10.730 12.567 0.000) 16.525 7.982 ( 6.660 -0.726 0.000) 6.700 7.998 ( 3.690 3.992 0.000) 5.436 8.121 ( 6.507 -1.393 0.000) 6.654 8.322 ( 11.706 -4.337 0.000) 12.483 8.478 ( -1.038 -5.608 0.000) 5.704 8.564 ( 10.506 -1.944 0.000) 10.684 8.687 ( -11.572 -2.623 0.000) 11.865 9.033 ( 2.725 -5.656 0.000) 6.278 9.117 ( -13.270 -4.619 0.000) 14.051 9.267 ( -8.703 -1.570 0.000) 8.843 9.339 ( -4.987 -4.552 0.000) 6.752 9.640 ( 1.014 -8.074 0.000) 8.138 9.738 ( -1.207 -3.174 0.000) 3.395 9.935 ( 7.781 -6.316 0.000) 10.022 10.349 ( -6.498 -5.841 0.000) 8.738 10.469 ( -0.817 -12.211 0.000) 12.239 10.481 ( -3.474 -5.415 0.000) 6.433 10.571 ( 3.296 -10.102 0.000) 10.626 10.653 ( -0.953 -13.646 0.000) 13.680 ======================= Grid point 7 (6/63) ======================= q-point: (-0.50 0.08 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.047 ( -4.996 13.450 0.000) 14.348 1.047 ( 4.996 13.450 0.000) 14.348 1.066 ( -10.332 8.177 0.000) 13.176 1.066 ( 10.332 8.177 0.000) 13.176 1.101 ( -3.767 4.179 0.000) 5.626 1.101 ( 3.767 4.179 0.000) 5.626 1.269 ( -0.825 8.667 0.000) 8.706 1.269 ( 0.825 8.667 0.000) 8.706 1.558 ( -11.298 -0.161 0.000) 11.299 1.558 ( 11.298 -0.161 0.000) 11.299 1.640 ( -4.648 -3.538 0.000) 5.841 1.640 ( 4.648 -3.538 0.000) 5.841 1.921 ( -13.597 12.497 0.000) 18.468 1.921 ( 13.597 12.497 0.000) 18.468 2.418 ( -13.813 18.310 0.000) 22.936 2.418 ( 13.813 18.310 0.000) 22.936 2.697 ( -4.891 4.000 0.000) 6.318 2.697 ( 4.891 4.000 0.000) 6.318 2.772 ( -1.601 9.955 0.000) 10.083 2.772 ( 1.601 9.955 0.000) 10.083 3.046 ( -11.922 4.278 0.000) 12.667 3.046 ( 11.922 4.278 0.000) 12.667 3.366 ( -7.933 10.900 0.000) 13.481 3.366 ( 7.933 10.900 0.000) 13.481 3.669 ( -2.816 16.834 0.000) 17.067 3.669 ( 2.816 16.834 0.000) 17.067 4.026 ( -9.953 1.008 0.000) 10.004 4.026 ( 9.953 1.008 0.000) 10.004 4.349 ( -3.104 -1.656 0.000) 3.518 4.349 ( 3.104 -1.656 0.000) 3.518 4.628 ( -2.728 -2.329 0.000) 3.587 4.628 ( 2.728 -2.329 0.000) 3.587 4.818 ( -0.328 -4.618 0.000) 4.630 4.818 ( 0.328 -4.618 0.000) 4.630 4.835 ( -4.339 -5.207 0.000) 6.778 4.835 ( 4.339 -5.207 0.000) 6.778 4.957 ( -1.435 -0.825 0.000) 1.656 4.957 ( 1.435 -0.825 0.000) 1.656 5.335 ( -9.824 0.653 0.000) 9.845 5.335 ( 9.824 0.653 0.000) 9.845 6.207 ( -3.627 -5.535 0.000) 6.618 6.207 ( 3.627 -5.535 0.000) 6.618 6.293 ( -1.970 4.119 0.000) 4.566 6.293 ( 1.970 4.119 0.000) 4.566 6.418 ( -2.143 -6.566 0.000) 6.907 6.418 ( 2.143 -6.566 0.000) 6.907 6.529 ( -3.935 10.421 0.000) 11.140 6.529 ( 3.935 10.421 0.000) 11.140 6.714 ( -3.586 2.556 0.000) 4.404 6.714 ( 3.586 2.556 0.000) 4.404 6.857 ( -1.365 8.114 0.000) 8.228 6.857 ( 1.365 8.114 0.000) 8.228 7.121 ( -5.910 18.756 0.000) 19.665 7.121 ( 5.910 18.756 0.000) 19.665 7.154 ( -2.028 7.716 0.000) 7.978 7.154 ( 2.028 7.716 0.000) 7.978 7.287 ( -1.501 9.154 0.000) 9.276 7.287 ( 1.501 9.154 0.000) 9.276 7.350 ( -2.263 9.368 0.000) 9.638 7.350 ( 2.263 9.368 0.000) 9.638 7.455 ( -0.883 20.432 0.000) 20.451 7.455 ( 0.883 20.432 0.000) 20.451 7.797 ( -3.932 0.002 0.000) 3.932 7.797 ( 3.932 0.002 0.000) 3.932 7.951 ( -5.771 1.120 0.000) 5.879 7.951 ( 5.771 1.120 0.000) 5.879 8.171 ( -5.783 0.628 0.000) 5.817 8.171 ( 5.783 0.628 0.000) 5.817 8.470 ( -3.553 -6.017 0.000) 6.988 8.470 ( 3.553 -6.017 0.000) 6.988 8.676 ( -13.794 -5.320 0.000) 14.784 8.676 ( 13.794 -5.320 0.000) 14.784 8.943 ( -9.773 -2.971 0.000) 10.214 8.943 ( 9.773 -2.971 0.000) 10.214 9.202 ( -6.219 -4.000 0.000) 7.395 9.202 ( 6.219 -4.000 0.000) 7.395 9.702 ( -2.575 -4.970 0.000) 5.597 9.702 ( 2.575 -4.970 0.000) 5.597 10.133 ( -10.714 -3.145 0.000) 11.166 10.133 ( 10.714 -3.145 0.000) 11.166 10.460 ( -0.044 -12.257 0.000) 12.258 10.460 ( 0.044 -12.257 0.000) 12.258 10.628 ( -1.689 -11.877 0.000) 11.996 10.628 ( 1.689 -11.877 0.000) 11.996 ======================= Grid point 10 (7/63) ======================= q-point: ( 0.00 0.15 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.791 ( 0.000 6.880 0.000) 6.880 0.996 ( 0.000 -3.009 0.000) 3.009 1.091 ( 0.000 16.843 0.000) 16.843 1.350 ( 0.000 -1.139 0.000) 1.139 1.412 ( 0.000 1.812 0.000) 1.812 1.417 ( 0.000 10.910 0.000) 10.910 1.447 ( 0.000 14.148 0.000) 14.148 1.469 ( 0.000 1.571 0.000) 1.571 1.482 ( 0.000 15.266 0.000) 15.266 1.569 ( 0.000 17.132 0.000) 17.132 1.594 ( 0.000 -1.328 0.000) 1.328 1.715 ( 0.000 -6.942 0.000) 6.942 1.861 ( 0.000 18.961 0.000) 18.961 2.476 ( 0.000 9.913 0.000) 9.913 2.586 ( 0.000 9.213 0.000) 9.213 2.723 ( 0.000 12.537 0.000) 12.537 2.823 ( 0.000 46.909 0.000) 46.909 2.878 ( 0.000 6.316 0.000) 6.316 2.955 ( 0.000 22.059 0.000) 22.059 3.069 ( 0.000 11.159 0.000) 11.159 3.190 ( 0.000 4.944 0.000) 4.944 3.404 ( 0.000 22.828 0.000) 22.828 3.625 ( 0.000 3.448 0.000) 3.448 3.728 ( 0.000 18.690 0.000) 18.690 3.823 ( 0.000 14.974 0.000) 14.974 4.027 ( 0.000 7.302 0.000) 7.302 4.184 ( 0.000 -1.746 0.000) 1.746 4.238 ( 0.000 29.325 0.000) 29.325 4.358 ( 0.000 11.613 0.000) 11.613 4.443 ( 0.000 6.631 0.000) 6.631 4.542 ( 0.000 -1.866 0.000) 1.866 4.595 ( 0.000 1.066 0.000) 1.066 4.700 ( 0.000 -4.449 0.000) 4.449 4.812 ( 0.000 -0.467 0.000) 0.467 4.814 ( 0.000 -8.973 0.000) 8.973 5.082 ( 0.000 -5.179 0.000) 5.179 5.126 ( 0.000 2.234 0.000) 2.234 5.145 ( 0.000 20.121 0.000) 20.121 5.308 ( 0.000 -5.268 0.000) 5.268 5.689 ( 0.000 -3.315 0.000) 3.315 5.800 ( 0.000 4.831 0.000) 4.831 6.022 ( 0.000 -5.732 0.000) 5.732 6.275 ( 0.000 -4.076 0.000) 4.076 6.421 ( 0.000 6.673 0.000) 6.673 6.440 ( 0.000 0.787 0.000) 0.787 6.522 ( 0.000 -3.682 0.000) 3.682 6.579 ( 0.000 5.944 0.000) 5.944 6.669 ( 0.000 10.799 0.000) 10.799 6.724 ( 0.000 8.306 0.000) 8.306 6.917 ( 0.000 4.170 0.000) 4.170 7.010 ( 0.000 11.247 0.000) 11.247 7.035 ( 0.000 4.308 0.000) 4.308 7.138 ( 0.000 4.407 0.000) 4.407 7.309 ( 0.000 9.560 0.000) 9.560 7.311 ( 0.000 -3.011 0.000) 3.011 7.324 ( 0.000 4.459 0.000) 4.459 7.412 ( 0.000 10.151 0.000) 10.151 7.490 ( 0.000 0.847 0.000) 0.847 7.611 ( 0.000 14.792 0.000) 14.792 7.657 ( 0.000 11.921 0.000) 11.921 7.674 ( 0.000 12.621 0.000) 12.621 7.749 ( 0.000 9.783 0.000) 9.783 7.819 ( 0.000 2.813 0.000) 2.813 7.819 ( 0.000 0.426 0.000) 0.426 7.895 ( 0.000 -5.799 0.000) 5.799 7.991 ( 0.000 -3.158 0.000) 3.158 8.070 ( 0.000 10.381 0.000) 10.381 8.151 ( 0.000 1.766 0.000) 1.766 8.263 ( 0.000 -6.415 0.000) 6.415 8.307 ( 0.000 -8.978 0.000) 8.978 8.444 ( 0.000 0.291 0.000) 0.291 8.773 ( 0.000 -2.232 0.000) 2.232 8.886 ( 0.000 -6.962 0.000) 6.962 9.146 ( 0.000 -7.397 0.000) 7.397 9.262 ( 0.000 -7.457 0.000) 7.457 9.292 ( 0.000 -12.716 0.000) 12.716 9.411 ( 0.000 -6.831 0.000) 6.831 9.627 ( 0.000 -6.430 0.000) 6.430 9.648 ( 0.000 -6.945 0.000) 6.945 10.155 ( 0.000 -13.219 0.000) 13.219 10.176 ( 0.000 -17.012 0.000) 17.012 10.289 ( 0.000 -12.661 0.000) 12.661 10.316 ( 0.000 -16.667 0.000) 16.667 10.550 ( 0.000 -4.914 0.000) 4.914 ======================= Grid point 11 (8/63) ======================= q-point: ( 0.25 0.15 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.973 ( 13.130 2.733 0.000) 13.411 1.043 ( 4.487 -0.545 0.000) 4.520 1.146 ( 4.523 13.870 0.000) 14.589 1.255 ( -5.654 1.804 0.000) 5.935 1.356 ( -3.658 4.585 0.000) 5.865 1.407 ( -3.643 10.399 0.000) 11.019 1.471 ( 2.315 10.118 0.000) 10.380 1.496 ( 2.252 1.984 0.000) 3.002 1.504 ( 1.084 10.921 0.000) 10.975 1.582 ( 0.990 13.673 0.000) 13.708 1.602 ( 0.248 -0.037 0.000) 0.251 1.670 ( -3.848 -4.885 0.000) 6.219 1.980 ( 8.252 16.651 0.000) 18.584 2.457 ( -10.905 11.351 0.000) 15.741 2.519 ( 5.372 9.137 0.000) 10.599 2.769 ( 3.577 10.512 0.000) 11.104 2.875 ( -0.609 7.759 0.000) 7.782 2.896 ( -7.007 14.615 0.000) 16.208 2.981 ( 12.063 43.121 0.000) 44.777 3.074 ( 2.929 13.952 0.000) 14.256 3.265 ( 5.413 8.710 0.000) 10.255 3.389 ( 0.378 16.781 0.000) 16.786 3.619 ( -7.436 17.995 0.000) 19.471 3.720 ( 1.980 6.982 0.000) 7.257 3.828 ( 0.656 13.085 0.000) 13.102 4.028 ( 2.730 11.422 0.000) 11.744 4.166 ( -2.887 13.395 0.000) 13.702 4.256 ( 0.851 12.252 0.000) 12.282 4.315 ( -2.737 8.947 0.000) 9.356 4.410 ( -2.003 5.345 0.000) 5.708 4.548 ( 0.893 -1.938 0.000) 2.133 4.567 ( -0.793 -0.240 0.000) 0.828 4.660 ( -3.044 -5.307 0.000) 6.118 4.801 ( -1.121 -4.023 0.000) 4.176 4.806 ( -3.711 -3.502 0.000) 5.103 4.942 ( -13.317 -6.998 0.000) 15.044 5.117 ( 2.321 6.912 0.000) 7.292 5.144 ( -0.170 18.658 0.000) 18.658 5.251 ( 1.734 7.047 0.000) 7.257 5.632 ( -10.776 5.166 0.000) 11.950 5.860 ( 10.050 -6.495 0.000) 11.966 6.137 ( 5.603 -5.119 0.000) 7.589 6.197 ( -5.339 -6.348 0.000) 8.294 6.362 ( -5.350 -5.631 0.000) 7.767 6.455 ( 2.593 8.281 0.000) 8.678 6.480 ( 0.045 5.545 0.000) 5.545 6.680 ( 3.372 4.640 0.000) 5.736 6.695 ( 1.719 10.536 0.000) 10.675 6.710 ( -0.315 5.629 0.000) 5.638 6.897 ( -4.659 4.268 0.000) 6.318 7.030 ( 1.493 10.999 0.000) 11.099 7.033 ( 2.215 5.742 0.000) 6.155 7.177 ( 4.027 3.228 0.000) 5.161 7.285 ( 0.454 6.234 0.000) 6.250 7.318 ( -0.395 -0.414 0.000) 0.572 7.369 ( -1.133 8.618 0.000) 8.692 7.457 ( 1.669 8.833 0.000) 8.989 7.539 ( 6.889 -0.182 0.000) 6.891 7.582 ( -2.692 13.395 0.000) 13.663 7.640 ( -0.679 12.172 0.000) 12.191 7.663 ( 1.468 14.892 0.000) 14.965 7.778 ( 0.747 0.986 0.000) 1.237 7.875 ( -1.487 1.712 0.000) 2.267 7.879 ( 4.761 8.315 0.000) 9.581 7.938 ( 9.390 -0.635 0.000) 9.412 8.026 ( 0.681 -4.558 0.000) 4.608 8.085 ( -10.649 1.389 0.000) 10.739 8.153 ( 4.820 5.783 0.000) 7.528 8.194 ( 6.662 -5.316 0.000) 8.523 8.342 ( -0.438 -6.611 0.000) 6.625 8.516 ( 5.938 -2.192 0.000) 6.330 8.655 ( -10.651 0.156 0.000) 10.652 8.881 ( 2.934 -7.981 0.000) 8.503 9.014 ( -10.256 -4.219 0.000) 11.090 9.210 ( -4.768 -7.474 0.000) 8.865 9.213 ( -11.850 -4.546 0.000) 12.692 9.405 ( 7.259 -12.713 0.000) 14.639 9.630 ( -2.055 -7.017 0.000) 7.312 9.812 ( 11.370 -4.084 0.000) 12.081 10.107 ( -4.179 -14.470 0.000) 15.061 10.149 ( -1.366 -17.294 0.000) 17.347 10.295 ( -1.218 -16.443 0.000) 16.488 10.315 ( 1.586 -13.654 0.000) 13.746 10.444 ( -8.074 -3.798 0.000) 8.923 ======================= Grid point 12 (9/63) ======================= q-point: (-0.50 0.15 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.134 ( -5.208 1.439 0.000) 5.403 1.134 ( 5.208 1.439 0.000) 5.403 1.239 ( -2.286 5.285 0.000) 5.758 1.239 ( 2.286 5.285 0.000) 5.758 1.287 ( -2.802 6.587 0.000) 7.158 1.287 ( 2.802 6.587 0.000) 7.158 1.504 ( -0.914 11.948 0.000) 11.983 1.504 ( 0.914 11.948 0.000) 11.983 1.565 ( -3.835 -2.466 0.000) 4.559 1.565 ( 3.835 -2.466 0.000) 4.559 1.605 ( -1.174 6.457 0.000) 6.563 1.605 ( 1.174 6.457 0.000) 6.563 2.191 ( -11.860 14.991 0.000) 19.115 2.191 ( 11.860 14.991 0.000) 19.115 2.701 ( -9.941 7.650 0.000) 12.544 2.701 ( 9.941 7.650 0.000) 12.544 2.839 ( -2.607 9.597 0.000) 9.944 2.839 ( 2.607 9.597 0.000) 9.944 3.148 ( -1.087 23.487 0.000) 23.512 3.148 ( 1.087 23.487 0.000) 23.512 3.387 ( -10.719 26.117 0.000) 28.231 3.387 ( 10.719 26.117 0.000) 28.231 3.551 ( -12.008 6.109 0.000) 13.473 3.551 ( 12.008 6.109 0.000) 13.473 4.022 ( -11.317 10.031 0.000) 15.123 4.022 ( 11.317 10.031 0.000) 15.123 4.143 ( -6.600 12.768 0.000) 14.373 4.143 ( 6.600 12.768 0.000) 14.373 4.362 ( -3.245 5.680 0.000) 6.541 4.362 ( 3.245 5.680 0.000) 6.541 4.572 ( -0.367 -2.461 0.000) 2.489 4.572 ( 0.367 -2.461 0.000) 2.489 4.649 ( -5.493 -7.663 0.000) 9.428 4.649 ( 5.493 -7.663 0.000) 9.428 4.791 ( -1.392 1.538 0.000) 2.075 4.791 ( 1.392 1.538 0.000) 2.075 5.139 ( -0.234 15.350 0.000) 15.352 5.139 ( 0.234 15.350 0.000) 15.352 5.402 ( -10.018 5.935 0.000) 11.644 5.402 ( 10.018 5.935 0.000) 11.644 6.046 ( -7.267 -6.304 0.000) 9.621 6.046 ( 7.267 -6.304 0.000) 9.621 6.258 ( -4.578 -6.801 0.000) 8.198 6.258 ( 4.578 -6.801 0.000) 8.198 6.486 ( -0.024 8.432 0.000) 8.432 6.486 ( 0.024 8.432 0.000) 8.432 6.714 ( -0.129 6.796 0.000) 6.798 6.714 ( 0.129 6.796 0.000) 6.798 6.768 ( -5.494 3.393 0.000) 6.457 6.768 ( 5.494 3.393 0.000) 6.457 7.057 ( -0.538 9.933 0.000) 9.947 7.057 ( 0.538 9.933 0.000) 9.947 7.288 ( -3.035 3.192 0.000) 4.404 7.288 ( 3.035 3.192 0.000) 4.404 7.306 ( -1.532 4.291 0.000) 4.557 7.306 ( 1.532 4.291 0.000) 4.557 7.509 ( -3.453 11.083 0.000) 11.608 7.509 ( 3.453 11.083 0.000) 11.608 7.638 ( -0.855 8.878 0.000) 8.919 7.638 ( 0.855 8.878 0.000) 8.919 7.742 ( -4.468 7.995 0.000) 9.159 7.742 ( 4.468 7.995 0.000) 9.159 7.888 ( -4.447 5.871 0.000) 7.365 7.888 ( 4.447 5.871 0.000) 7.365 7.979 ( -4.055 1.980 0.000) 4.513 7.979 ( 4.055 1.980 0.000) 4.513 8.178 ( -7.436 -1.932 0.000) 7.683 8.178 ( 7.436 -1.932 0.000) 7.683 8.302 ( -1.965 -7.641 0.000) 7.890 8.302 ( 1.965 -7.641 0.000) 7.890 8.563 ( -4.246 -3.885 0.000) 5.755 8.563 ( 4.246 -3.885 0.000) 5.755 8.892 ( -2.832 -0.805 0.000) 2.944 8.892 ( 2.832 -0.805 0.000) 2.944 9.092 ( -3.816 -6.054 0.000) 7.157 9.092 ( 3.816 -6.054 0.000) 7.157 9.547 ( -5.546 -9.782 0.000) 11.244 9.547 ( 5.546 -9.782 0.000) 11.244 10.013 ( -5.412 -10.133 0.000) 11.488 10.013 ( 5.412 -10.133 0.000) 11.488 10.191 ( -6.796 -11.159 0.000) 13.066 10.191 ( 6.796 -11.159 0.000) 13.066 10.341 ( -1.093 -13.727 0.000) 13.771 10.341 ( 1.093 -13.727 0.000) 13.771 ======================= Grid point 15 (10/63) ======================= q-point: ( 0.00 0.23 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.836 ( 0.000 -1.046 0.000) 1.046 0.920 ( 0.000 -4.155 0.000) 4.155 1.281 ( 0.000 0.703 0.000) 0.703 1.362 ( 0.000 3.999 0.000) 3.999 1.445 ( 0.000 1.088 0.000) 1.088 1.457 ( 0.000 -3.127 0.000) 3.127 1.493 ( 0.000 0.798 0.000) 0.798 1.567 ( 0.000 -5.962 0.000) 5.962 1.738 ( 0.000 13.587 0.000) 13.587 1.763 ( 0.000 11.712 0.000) 11.712 1.770 ( 0.000 12.582 0.000) 12.582 1.860 ( 0.000 12.167 0.000) 12.167 2.323 ( 0.000 23.980 0.000) 23.980 2.721 ( 0.000 13.549 0.000) 13.549 2.857 ( 0.000 15.969 0.000) 15.969 3.033 ( 0.000 16.921 0.000) 16.921 3.074 ( 0.000 12.327 0.000) 12.327 3.245 ( 0.000 7.930 0.000) 7.930 3.253 ( 0.000 2.234 0.000) 2.234 3.286 ( 0.000 9.875 0.000) 9.875 3.652 ( 0.000 0.291 0.000) 0.291 3.753 ( 0.000 23.962 0.000) 23.962 3.810 ( 0.000 30.750 0.000) 30.750 3.961 ( 0.000 0.227 0.000) 0.227 4.083 ( 0.000 5.710 0.000) 5.710 4.185 ( 0.000 3.055 0.000) 3.055 4.256 ( 0.000 20.043 0.000) 20.043 4.384 ( 0.000 -5.844 0.000) 5.844 4.499 ( 0.000 -1.859 0.000) 1.859 4.640 ( 0.000 -1.690 0.000) 1.690 4.713 ( 0.000 11.653 0.000) 11.653 4.750 ( 0.000 19.508 0.000) 19.508 4.777 ( 0.000 -3.386 0.000) 3.386 4.798 ( 0.000 9.088 0.000) 9.088 4.808 ( 0.000 6.699 0.000) 6.699 4.940 ( 0.000 -8.814 0.000) 8.814 5.191 ( 0.000 17.348 0.000) 17.348 5.283 ( 0.000 3.606 0.000) 3.606 5.661 ( 0.000 27.559 0.000) 27.559 5.856 ( 0.000 16.790 0.000) 16.790 5.862 ( 0.000 -10.158 0.000) 10.158 5.920 ( 0.000 5.976 0.000) 5.976 6.164 ( 0.000 -8.010 0.000) 8.010 6.307 ( 0.000 -10.794 0.000) 10.794 6.519 ( 0.000 4.533 0.000) 4.533 6.548 ( 0.000 3.330 0.000) 3.330 6.671 ( 0.000 3.154 0.000) 3.154 6.824 ( 0.000 3.864 0.000) 3.864 6.964 ( 0.000 12.208 0.000) 12.208 6.984 ( 0.000 1.427 0.000) 1.427 7.118 ( 0.000 4.238 0.000) 4.238 7.213 ( 0.000 2.402 0.000) 2.402 7.225 ( 0.000 -4.475 0.000) 4.475 7.254 ( 0.000 11.433 0.000) 11.433 7.399 ( 0.000 1.498 0.000) 1.498 7.408 ( 0.000 0.601 0.000) 0.601 7.534 ( 0.000 4.794 0.000) 4.794 7.537 ( 0.000 -0.588 0.000) 0.588 7.679 ( 0.000 -1.395 0.000) 1.395 7.717 ( 0.000 -8.497 0.000) 8.497 7.718 ( 0.000 -3.084 0.000) 3.084 7.808 ( 0.000 -8.049 0.000) 8.049 7.825 ( 0.000 0.974 0.000) 0.974 7.862 ( 0.000 6.958 0.000) 6.958 7.985 ( 0.000 7.507 0.000) 7.507 8.000 ( 0.000 -1.462 0.000) 1.462 8.128 ( 0.000 -4.454 0.000) 4.454 8.165 ( 0.000 -0.891 0.000) 0.891 8.233 ( 0.000 7.815 0.000) 7.815 8.314 ( 0.000 9.838 0.000) 9.838 8.464 ( 0.000 1.432 0.000) 1.432 8.711 ( 0.000 -7.711 0.000) 7.711 8.758 ( 0.000 -5.136 0.000) 5.136 8.903 ( 0.000 -12.080 0.000) 12.080 9.010 ( 0.000 -5.291 0.000) 5.291 9.102 ( 0.000 -7.652 0.000) 7.652 9.472 ( 0.000 5.002 0.000) 5.002 9.486 ( 0.000 -8.490 0.000) 8.490 9.535 ( 0.000 -2.941 0.000) 2.941 9.836 ( 0.000 -14.932 0.000) 14.932 9.857 ( 0.000 -15.277 0.000) 15.277 10.017 ( 0.000 -13.317 0.000) 13.317 10.021 ( 0.000 -11.241 0.000) 11.241 10.405 ( 0.000 -9.220 0.000) 9.220 ======================= Grid point 16 (11/63) ======================= q-point: ( 0.25 0.23 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.974 ( 10.962 -2.565 0.000) 11.258 0.997 ( 6.263 -2.821 0.000) 6.869 1.260 ( -3.314 -1.026 0.000) 3.469 1.335 ( -0.600 4.685 0.000) 4.723 1.417 ( -4.361 -3.586 0.000) 5.646 1.422 ( -1.709 1.953 0.000) 2.595 1.497 ( 0.447 0.171 0.000) 0.479 1.556 ( -0.972 -4.287 0.000) 4.396 1.724 ( -0.320 12.313 0.000) 12.317 1.757 ( -0.604 11.053 0.000) 11.069 1.798 ( 1.713 12.833 0.000) 12.946 1.853 ( -0.662 12.462 0.000) 12.479 2.385 ( 5.468 21.379 0.000) 22.067 2.755 ( -8.742 16.808 0.000) 18.945 2.758 ( 3.538 13.484 0.000) 13.941 3.050 ( 1.695 15.939 0.000) 16.029 3.093 ( 1.177 12.990 0.000) 13.044 3.121 ( -11.198 9.349 0.000) 14.588 3.298 ( 4.636 7.535 0.000) 8.847 3.328 ( 6.591 1.350 0.000) 6.728 3.686 ( -6.704 10.646 0.000) 12.581 3.776 ( 8.604 1.519 0.000) 8.737 3.829 ( -8.857 -0.116 0.000) 8.858 3.900 ( 8.061 40.117 0.000) 40.919 4.178 ( 4.860 2.876 0.000) 5.648 4.180 ( -0.827 -1.840 0.000) 2.017 4.259 ( -0.262 24.873 0.000) 24.874 4.367 ( -1.401 -1.214 0.000) 1.854 4.491 ( -0.758 -1.543 0.000) 1.719 4.587 ( -10.903 -2.239 0.000) 11.130 4.601 ( -2.864 1.491 0.000) 3.229 4.657 ( -4.927 7.371 0.000) 8.866 4.689 ( -0.395 16.552 0.000) 16.556 4.804 ( 1.479 4.116 0.000) 4.374 4.864 ( 1.843 9.400 0.000) 9.579 4.953 ( -6.842 11.920 0.000) 13.745 5.232 ( 11.078 3.954 0.000) 11.763 5.445 ( 7.858 12.191 0.000) 14.504 5.615 ( -4.290 23.235 0.000) 23.628 5.739 ( -6.829 3.045 0.000) 7.477 5.906 ( 4.081 12.424 0.000) 13.077 6.021 ( 4.579 -4.055 0.000) 6.117 6.096 ( -4.540 -3.778 0.000) 5.906 6.217 ( -5.685 -8.128 0.000) 9.918 6.559 ( 3.431 3.730 0.000) 5.068 6.574 ( 2.521 3.755 0.000) 4.523 6.756 ( 4.670 2.210 0.000) 5.167 6.846 ( -0.196 4.183 0.000) 4.188 6.912 ( -3.025 10.963 0.000) 11.372 6.945 ( -5.862 -0.433 0.000) 5.878 7.110 ( 5.115 1.907 0.000) 5.458 7.238 ( 1.862 2.530 0.000) 3.142 7.251 ( -2.023 8.723 0.000) 8.954 7.279 ( 2.216 -1.989 0.000) 2.978 7.348 ( -0.494 0.195 0.000) 0.531 7.444 ( -3.921 -1.420 0.000) 4.171 7.542 ( 5.021 3.076 0.000) 5.888 7.616 ( 4.975 4.361 0.000) 6.616 7.673 ( -0.360 -2.258 0.000) 2.287 7.736 ( -1.782 0.472 0.000) 1.843 7.745 ( 1.393 -11.877 0.000) 11.958 7.773 ( 1.876 -7.899 0.000) 8.119 7.787 ( -0.960 -4.879 0.000) 4.973 7.934 ( 1.360 1.742 0.000) 2.210 7.967 ( 6.253 7.742 0.000) 9.952 8.032 ( -1.278 3.015 0.000) 3.275 8.142 ( -1.901 -1.961 0.000) 2.731 8.180 ( 0.298 7.623 0.000) 7.629 8.223 ( 1.298 -2.316 0.000) 2.655 8.300 ( -1.377 6.576 0.000) 6.719 8.486 ( 1.605 -0.698 0.000) 1.751 8.613 ( -6.944 -5.591 0.000) 8.915 8.792 ( 4.667 -0.140 0.000) 4.669 8.970 ( -2.475 -0.143 0.000) 2.479 9.000 ( 4.501 -12.144 0.000) 12.952 9.054 ( -4.168 -7.076 0.000) 8.213 9.303 ( -5.227 1.555 0.000) 5.453 9.464 ( -2.694 -8.652 0.000) 9.062 9.767 ( 9.360 -1.702 0.000) 9.514 9.802 ( -0.056 -15.511 0.000) 15.511 9.821 ( -4.254 -12.989 0.000) 13.668 9.963 ( -2.188 -14.263 0.000) 14.430 10.038 ( 1.892 -12.628 0.000) 12.768 10.339 ( -6.285 -7.058 0.000) 9.451 ======================= Grid point 17 (12/63) ======================= q-point: (-0.50 0.23 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.145 ( -6.663 -1.043 0.000) 6.745 1.145 ( 6.663 -1.043 0.000) 6.745 1.223 ( -10.386 -3.755 0.000) 11.044 1.223 ( 10.386 -3.755 0.000) 11.044 1.384 ( -1.581 3.049 0.000) 3.434 1.384 ( 1.581 3.049 0.000) 3.434 1.521 ( -1.762 -1.942 0.000) 2.622 1.521 ( 1.762 -1.942 0.000) 2.622 1.736 ( -1.137 11.125 0.000) 11.183 1.736 ( 1.137 11.125 0.000) 11.183 1.832 ( -1.326 12.482 0.000) 12.552 1.832 ( 1.326 12.482 0.000) 12.552 2.545 ( -9.193 18.644 0.000) 20.787 2.545 ( 9.193 18.644 0.000) 20.787 2.892 ( -8.984 11.261 0.000) 14.406 2.892 ( 8.984 11.261 0.000) 14.406 3.092 ( -1.497 14.407 0.000) 14.485 3.092 ( 1.497 14.407 0.000) 14.485 3.424 ( -4.076 5.672 0.000) 6.984 3.424 ( 4.076 5.672 0.000) 6.984 3.608 ( -6.500 1.754 0.000) 6.733 3.608 ( 6.500 1.754 0.000) 6.733 3.998 ( -6.242 11.689 0.000) 13.252 3.998 ( 6.242 11.689 0.000) 13.252 4.159 ( -3.809 19.965 0.000) 20.325 4.159 ( 3.809 19.965 0.000) 20.325 4.303 ( -4.353 0.116 0.000) 4.354 4.303 ( 4.353 0.116 0.000) 4.354 4.468 ( -0.535 -0.456 0.000) 0.703 4.468 ( 0.535 -0.456 0.000) 0.703 4.574 ( -1.603 5.605 0.000) 5.829 4.574 ( 1.603 5.605 0.000) 5.829 4.772 ( -6.410 18.775 0.000) 19.839 4.772 ( 6.410 18.775 0.000) 19.839 4.862 ( -1.042 4.029 0.000) 4.161 4.862 ( 1.042 4.029 0.000) 4.161 5.471 ( -9.287 11.187 0.000) 14.539 5.471 ( 9.287 11.187 0.000) 14.539 5.593 ( -6.524 13.144 0.000) 14.674 5.593 ( 6.524 13.144 0.000) 14.674 5.997 ( -3.994 3.837 0.000) 5.538 5.997 ( 3.994 3.837 0.000) 5.538 6.115 ( -3.848 -6.330 0.000) 7.408 6.115 ( 3.848 -6.330 0.000) 7.408 6.622 ( -0.158 4.912 0.000) 4.915 6.622 ( 0.158 4.912 0.000) 4.915 6.804 ( -0.216 2.938 0.000) 2.946 6.804 ( 0.216 2.938 0.000) 2.946 6.870 ( -1.506 4.653 0.000) 4.891 6.870 ( 1.506 4.653 0.000) 4.891 7.214 ( -1.317 1.985 0.000) 2.382 7.214 ( 1.317 1.985 0.000) 2.382 7.314 ( -6.628 -2.103 0.000) 6.954 7.314 ( 6.628 -2.103 0.000) 6.954 7.327 ( -2.196 2.399 0.000) 3.252 7.327 ( 2.196 2.399 0.000) 3.252 7.648 ( -3.168 -1.410 0.000) 3.467 7.648 ( 3.168 -1.410 0.000) 3.467 7.660 ( -2.173 0.458 0.000) 2.220 7.660 ( 2.173 0.458 0.000) 2.220 7.792 ( -0.139 -5.011 0.000) 5.013 7.792 ( 0.139 -5.011 0.000) 5.013 7.892 ( -7.151 -6.025 0.000) 9.350 7.892 ( 7.151 -6.025 0.000) 9.350 8.066 ( -3.067 3.634 0.000) 4.755 8.066 ( 3.067 3.634 0.000) 4.755 8.111 ( -3.996 4.954 0.000) 6.365 8.111 ( 3.996 4.954 0.000) 6.365 8.262 ( -1.474 0.666 0.000) 1.618 8.262 ( 1.474 0.666 0.000) 1.618 8.516 ( -1.812 -2.244 0.000) 2.884 8.516 ( 1.812 -2.244 0.000) 2.884 8.909 ( -5.326 -0.090 0.000) 5.326 8.909 ( 5.326 -0.090 0.000) 5.326 8.999 ( -1.979 -1.280 0.000) 2.357 8.999 ( 1.979 -1.280 0.000) 2.357 9.346 ( -7.018 -7.779 0.000) 10.477 9.346 ( 7.018 -7.779 0.000) 10.477 9.755 ( -0.116 -12.644 0.000) 12.645 9.755 ( 0.116 -12.644 0.000) 12.645 9.940 ( -2.121 -13.758 0.000) 13.920 9.940 ( 2.121 -13.758 0.000) 13.920 10.154 ( -9.331 -5.675 0.000) 10.922 10.154 ( 9.331 -5.675 0.000) 10.922 ======================= Grid point 20 (13/63) ======================= q-point: ( 0.00 0.31 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.788 ( 0.000 -3.035 0.000) 3.035 0.829 ( 0.000 -4.521 0.000) 4.521 1.250 ( 0.000 -2.155 0.000) 2.155 1.384 ( 0.000 -3.585 0.000) 3.585 1.426 ( 0.000 1.551 0.000) 1.551 1.450 ( 0.000 -5.146 0.000) 5.146 1.454 ( 0.000 -0.185 0.000) 0.185 1.499 ( 0.000 -0.261 0.000) 0.261 1.968 ( 0.000 8.348 0.000) 8.348 1.998 ( 0.000 11.453 0.000) 11.453 2.027 ( 0.000 11.646 0.000) 11.646 2.081 ( 0.000 9.111 0.000) 9.111 2.797 ( 0.000 21.304 0.000) 21.304 3.025 ( 0.000 15.668 0.000) 15.668 3.206 ( 0.000 17.370 0.000) 17.370 3.302 ( 0.000 3.877 0.000) 3.877 3.367 ( 0.000 15.410 0.000) 15.410 3.381 ( 0.000 5.513 0.000) 5.513 3.423 ( 0.000 19.805 0.000) 19.805 3.456 ( 0.000 7.139 0.000) 7.139 3.665 ( 0.000 1.100 0.000) 1.100 3.861 ( 0.000 -0.074 0.000) 0.074 3.916 ( 0.000 -3.579 0.000) 3.579 4.126 ( 0.000 1.112 0.000) 1.112 4.207 ( 0.000 1.086 0.000) 1.086 4.219 ( 0.000 -9.276 0.000) 9.276 4.451 ( 0.000 0.190 0.000) 0.190 4.467 ( 0.000 -1.033 0.000) 1.033 4.529 ( 0.000 4.095 0.000) 4.095 4.639 ( 0.000 -10.391 0.000) 10.391 4.656 ( 0.000 -3.742 0.000) 3.742 4.858 ( 0.000 15.689 0.000) 15.689 4.861 ( 0.000 18.090 0.000) 18.090 4.920 ( 0.000 3.651 0.000) 3.651 5.038 ( 0.000 10.792 0.000) 10.792 5.105 ( 0.000 12.245 0.000) 12.245 5.440 ( 0.000 10.476 0.000) 10.476 5.638 ( 0.000 -8.792 0.000) 8.792 5.742 ( 0.000 25.052 0.000) 25.052 5.897 ( 0.000 -17.993 0.000) 17.993 5.967 ( 0.000 -1.000 0.000) 1.000 6.042 ( 0.000 -14.578 0.000) 14.578 6.220 ( 0.000 22.929 0.000) 22.929 6.237 ( 0.000 17.752 0.000) 17.752 6.623 ( 0.000 3.804 0.000) 3.804 6.632 ( 0.000 6.107 0.000) 6.107 6.734 ( 0.000 3.973 0.000) 3.973 6.850 ( 0.000 -0.012 0.000) 0.012 6.943 ( 0.000 -3.809 0.000) 3.809 7.144 ( 0.000 4.592 0.000) 4.592 7.206 ( 0.000 3.339 0.000) 3.339 7.216 ( 0.000 4.972 0.000) 4.972 7.225 ( 0.000 -12.195 0.000) 12.195 7.249 ( 0.000 2.352 0.000) 2.352 7.393 ( 0.000 -0.476 0.000) 0.476 7.453 ( 0.000 4.807 0.000) 4.807 7.603 ( 0.000 2.936 0.000) 2.936 7.626 ( 0.000 2.888 0.000) 2.888 7.626 ( 0.000 6.228 0.000) 6.228 7.648 ( 0.000 -2.949 0.000) 2.949 7.691 ( 0.000 1.888 0.000) 1.888 7.714 ( 0.000 -8.260 0.000) 8.260 7.767 ( 0.000 1.636 0.000) 1.636 7.893 ( 0.000 -5.153 0.000) 5.153 7.920 ( 0.000 -0.286 0.000) 0.286 8.037 ( 0.000 -1.342 0.000) 1.342 8.115 ( 0.000 -2.303 0.000) 2.303 8.138 ( 0.000 3.404 0.000) 3.404 8.396 ( 0.000 2.563 0.000) 2.563 8.494 ( 0.000 6.566 0.000) 6.566 8.517 ( 0.000 -5.156 0.000) 5.156 8.524 ( 0.000 6.007 0.000) 6.007 8.700 ( 0.000 0.737 0.000) 0.737 8.833 ( 0.000 -0.234 0.000) 0.234 8.920 ( 0.000 -4.429 0.000) 4.429 8.960 ( 0.000 -6.014 0.000) 6.014 9.309 ( 0.000 -8.385 0.000) 8.385 9.408 ( 0.000 -11.462 0.000) 11.462 9.531 ( 0.000 -0.800 0.000) 0.800 9.531 ( 0.000 -16.354 0.000) 16.354 9.629 ( 0.000 -4.184 0.000) 4.184 9.757 ( 0.000 -11.091 0.000) 11.091 9.839 ( 0.000 -7.100 0.000) 7.100 10.172 ( 0.000 -13.162 0.000) 13.162 ======================= Grid point 21 (14/63) ======================= q-point: ( 0.25 0.31 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.880 ( 7.836 -4.914 0.000) 9.249 0.955 ( 9.771 -2.221 0.000) 10.020 1.213 ( -3.975 -3.113 0.000) 5.049 1.332 ( -4.820 -2.501 0.000) 5.430 1.407 ( -0.762 0.776 0.000) 1.087 1.438 ( -1.266 -0.261 0.000) 1.293 1.464 ( 0.726 -4.351 0.000) 4.411 1.495 ( -0.456 -0.533 0.000) 0.702 1.964 ( -0.197 9.077 0.000) 9.079 1.976 ( -1.051 11.665 0.000) 11.712 2.048 ( 1.186 11.050 0.000) 11.113 2.083 ( -0.073 9.552 0.000) 9.552 2.819 ( 2.637 19.913 0.000) 20.087 3.058 ( 2.800 15.392 0.000) 15.645 3.116 ( -7.911 17.618 0.000) 19.313 3.312 ( -8.649 9.081 0.000) 12.541 3.357 ( 4.964 2.540 0.000) 5.576 3.393 ( 2.596 15.254 0.000) 15.474 3.415 ( -0.280 18.753 0.000) 18.755 3.423 ( 2.897 5.563 0.000) 6.272 3.783 ( -9.515 -2.698 0.000) 9.890 3.788 ( 8.592 0.012 0.000) 8.592 3.790 ( -7.102 1.551 0.000) 7.270 4.104 ( -2.827 -4.892 0.000) 5.650 4.181 ( 2.654 -1.826 0.000) 3.222 4.310 ( -4.190 -5.162 0.000) 6.649 4.351 ( -0.707 -4.174 0.000) 4.233 4.450 ( -1.102 -0.712 0.000) 1.312 4.485 ( 2.541 0.874 0.000) 2.687 4.633 ( -1.213 4.209 0.000) 4.380 4.788 ( 1.205 -3.490 0.000) 3.692 4.882 ( 5.006 21.655 0.000) 22.226 4.930 ( 4.968 18.898 0.000) 19.540 4.983 ( -4.350 11.316 0.000) 12.123 5.017 ( 6.429 -3.111 0.000) 7.142 5.069 ( -2.740 8.957 0.000) 9.367 5.424 ( 1.732 12.980 0.000) 13.095 5.668 ( 1.798 -5.124 0.000) 5.430 5.748 ( -7.830 -12.446 0.000) 14.705 5.778 ( 0.609 10.587 0.000) 10.605 6.072 ( 2.109 0.417 0.000) 2.150 6.077 ( 4.579 3.561 0.000) 5.800 6.240 ( 1.371 19.260 0.000) 19.309 6.258 ( 1.435 16.476 0.000) 16.538 6.636 ( 4.157 1.490 0.000) 4.416 6.653 ( 2.082 5.519 0.000) 5.899 6.778 ( 2.193 1.954 0.000) 2.937 6.854 ( -0.363 -1.481 0.000) 1.525 6.883 ( -4.945 -2.828 0.000) 5.697 7.081 ( -6.455 -0.143 0.000) 6.457 7.153 ( 0.130 0.856 0.000) 0.866 7.183 ( -2.618 -4.182 0.000) 4.934 7.214 ( -0.909 0.169 0.000) 0.924 7.341 ( -3.774 -4.182 0.000) 5.633 7.344 ( 5.247 5.634 0.000) 7.699 7.507 ( 1.443 5.007 0.000) 5.211 7.590 ( -2.051 4.254 0.000) 4.723 7.622 ( -1.546 1.273 0.000) 2.003 7.625 ( -2.101 -2.954 0.000) 3.625 7.653 ( -2.818 -4.911 0.000) 5.662 7.668 ( 3.592 0.225 0.000) 3.599 7.675 ( 1.666 0.274 0.000) 1.688 7.728 ( 1.881 -0.038 0.000) 1.881 7.908 ( -0.633 -2.946 0.000) 3.013 8.043 ( 4.206 -0.463 0.000) 4.232 8.092 ( 0.221 1.407 0.000) 1.425 8.124 ( 2.947 0.502 0.000) 2.989 8.127 ( 3.439 -2.426 0.000) 4.209 8.353 ( -3.772 3.058 0.000) 4.856 8.391 ( -4.915 2.022 0.000) 5.315 8.502 ( -1.343 3.192 0.000) 3.463 8.527 ( -2.670 -1.190 0.000) 2.923 8.798 ( 6.711 1.159 0.000) 6.810 8.856 ( 3.282 -2.316 0.000) 4.017 8.930 ( -2.404 -4.918 0.000) 5.474 8.972 ( 3.511 -0.814 0.000) 3.604 9.285 ( -2.190 -8.386 0.000) 8.668 9.322 ( -4.979 -2.957 0.000) 5.791 9.527 ( -1.321 -10.062 0.000) 10.148 9.533 ( -0.211 -15.304 0.000) 15.305 9.677 ( 1.533 -7.917 0.000) 8.064 9.746 ( -6.008 -7.106 0.000) 9.306 9.832 ( 7.647 -6.756 0.000) 10.204 10.149 ( -3.081 -11.216 0.000) 11.632 ======================= Grid point 22 (15/63) ======================= q-point: (-0.50 0.31 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.071 ( -8.609 -4.669 0.000) 9.793 1.071 ( 8.609 -4.669 0.000) 9.793 1.176 ( -9.423 -1.478 0.000) 9.538 1.176 ( 9.423 -1.478 0.000) 9.538 1.410 ( -0.991 -0.287 0.000) 1.031 1.410 ( 0.991 -0.287 0.000) 1.031 1.480 ( -0.804 -1.977 0.000) 2.134 1.480 ( 0.804 -1.977 0.000) 2.134 1.963 ( -0.188 10.644 0.000) 10.646 1.963 ( 0.188 10.644 0.000) 10.646 2.071 ( -0.920 10.418 0.000) 10.458 2.071 ( 0.920 10.418 0.000) 10.458 2.930 ( -7.625 18.058 0.000) 19.602 2.930 ( 7.625 18.058 0.000) 19.602 3.150 ( -5.955 13.295 0.000) 14.568 3.150 ( 5.955 13.295 0.000) 14.568 3.417 ( -0.090 16.013 0.000) 16.013 3.417 ( 0.090 16.013 0.000) 16.013 3.483 ( -3.090 2.370 0.000) 3.894 3.483 ( 3.090 2.370 0.000) 3.894 3.635 ( -2.149 1.350 0.000) 2.538 3.635 ( 2.149 1.350 0.000) 2.538 3.997 ( -9.217 -2.213 0.000) 9.479 3.997 ( 9.217 -2.213 0.000) 9.479 4.205 ( -0.825 -6.925 0.000) 6.973 4.205 ( 0.825 -6.925 0.000) 6.973 4.410 ( -2.533 -1.522 0.000) 2.956 4.410 ( 2.533 -1.522 0.000) 2.956 4.570 ( -4.639 5.798 0.000) 7.425 4.570 ( 4.639 5.798 0.000) 7.425 4.858 ( -6.091 0.240 0.000) 6.095 4.858 ( 6.091 0.240 0.000) 6.095 4.962 ( -2.057 21.812 0.000) 21.908 4.962 ( 2.057 21.812 0.000) 21.908 5.072 ( -1.381 7.406 0.000) 7.534 5.072 ( 1.381 7.406 0.000) 7.534 5.549 ( -8.032 1.244 0.000) 8.127 5.549 ( 8.032 1.244 0.000) 8.127 5.746 ( -2.758 -2.881 0.000) 3.988 5.746 ( 2.758 -2.881 0.000) 3.988 6.112 ( -1.148 9.684 0.000) 9.751 6.112 ( 1.148 9.684 0.000) 9.751 6.264 ( -0.766 17.010 0.000) 17.027 6.264 ( 0.766 17.010 0.000) 17.027 6.723 ( -3.321 5.657 0.000) 6.560 6.723 ( 3.321 5.657 0.000) 6.560 6.826 ( -1.212 -0.419 0.000) 1.283 6.826 ( 1.212 -0.419 0.000) 1.283 6.865 ( -10.867 -6.727 0.000) 12.781 6.865 ( 10.867 -6.727 0.000) 12.781 7.177 ( -1.271 1.707 0.000) 2.129 7.177 ( 1.271 1.707 0.000) 2.129 7.232 ( -5.355 -5.762 0.000) 7.866 7.232 ( 5.355 -5.762 0.000) 7.866 7.456 ( -4.921 7.284 0.000) 8.791 7.456 ( 4.921 7.284 0.000) 8.791 7.573 ( -1.462 -3.063 0.000) 3.394 7.573 ( 1.462 -3.063 0.000) 3.394 7.619 ( -1.261 -1.768 0.000) 2.171 7.619 ( 1.261 -1.768 0.000) 2.171 7.726 ( -2.048 -1.152 0.000) 2.350 7.726 ( 2.048 -1.152 0.000) 2.350 7.826 ( -7.025 -1.109 0.000) 7.112 7.826 ( 7.025 -1.109 0.000) 7.112 8.067 ( -0.400 -0.747 0.000) 0.847 8.067 ( 0.400 -0.747 0.000) 0.847 8.228 ( -1.902 1.466 0.000) 2.401 8.228 ( 1.902 1.466 0.000) 2.401 8.283 ( -2.832 1.244 0.000) 3.093 8.283 ( 2.832 1.244 0.000) 3.093 8.484 ( -0.263 0.569 0.000) 0.627 8.484 ( 0.263 0.569 0.000) 0.627 8.872 ( -2.605 -2.099 0.000) 3.345 8.872 ( 2.605 -2.099 0.000) 3.345 8.990 ( -4.050 -1.140 0.000) 4.207 8.990 ( 4.050 -1.140 0.000) 4.207 9.248 ( -0.684 -3.544 0.000) 3.610 9.248 ( 0.684 -3.544 0.000) 3.610 9.514 ( -0.663 -11.420 0.000) 11.439 9.514 ( 0.663 -11.420 0.000) 11.439 9.681 ( -0.171 -10.043 0.000) 10.044 9.681 ( 0.171 -10.043 0.000) 10.044 10.022 ( -8.275 -7.737 0.000) 11.329 10.022 ( 8.275 -7.737 0.000) 11.329 ======================= Grid point 25 (16/63) ======================= q-point: ( 0.00 0.38 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.725 ( 0.000 -2.874 0.000) 2.874 0.741 ( 0.000 -3.804 0.000) 3.804 1.211 ( 0.000 -1.358 0.000) 1.358 1.311 ( 0.000 -3.605 0.000) 3.605 1.367 ( 0.000 -2.451 0.000) 2.451 1.430 ( 0.000 -1.072 0.000) 1.072 1.443 ( 0.000 -0.626 0.000) 0.626 1.482 ( 0.000 -1.293 0.000) 1.293 2.118 ( 0.000 6.461 0.000) 6.461 2.206 ( 0.000 8.502 0.000) 8.502 2.228 ( 0.000 4.972 0.000) 4.972 2.235 ( 0.000 8.179 0.000) 8.179 3.191 ( 0.000 16.671 0.000) 16.671 3.359 ( 0.000 16.295 0.000) 16.295 3.402 ( 0.000 6.542 0.000) 6.542 3.482 ( 0.000 4.485 0.000) 4.485 3.557 ( 0.000 14.369 0.000) 14.369 3.576 ( 0.000 4.099 0.000) 4.099 3.649 ( 0.000 7.664 0.000) 7.664 3.703 ( 0.000 4.702 0.000) 4.702 3.834 ( 0.000 -2.075 0.000) 2.075 3.839 ( 0.000 16.776 0.000) 16.776 3.879 ( 0.000 4.348 0.000) 4.348 4.057 ( 0.000 -3.403 0.000) 3.403 4.149 ( 0.000 -6.425 0.000) 6.425 4.154 ( 0.000 1.922 0.000) 1.922 4.253 ( 0.000 -17.049 0.000) 17.049 4.427 ( 0.000 -9.539 0.000) 9.539 4.468 ( 0.000 1.532 0.000) 1.532 4.474 ( 0.000 2.844 0.000) 2.844 4.528 ( 0.000 -7.444 0.000) 7.444 4.904 ( 0.000 -4.257 0.000) 4.257 4.916 ( 0.000 -13.537 0.000) 13.537 5.161 ( 0.000 -7.700 0.000) 7.700 5.268 ( 0.000 6.646 0.000) 6.646 5.409 ( 0.000 -16.245 0.000) 16.245 5.449 ( 0.000 26.469 0.000) 26.469 5.582 ( 0.000 -7.670 0.000) 7.670 5.746 ( 0.000 12.798 0.000) 12.798 5.803 ( 0.000 3.234 0.000) 3.234 5.892 ( 0.000 -4.352 0.000) 4.352 6.031 ( 0.000 3.513 0.000) 3.513 6.488 ( 0.000 3.144 0.000) 3.144 6.501 ( 0.000 1.917 0.000) 1.917 6.686 ( 0.000 2.316 0.000) 2.316 6.758 ( 0.000 5.816 0.000) 5.816 6.894 ( 0.000 10.899 0.000) 10.899 6.918 ( 0.000 8.222 0.000) 8.222 6.953 ( 0.000 5.947 0.000) 5.947 7.061 ( 0.000 -4.782 0.000) 4.782 7.194 ( 0.000 1.043 0.000) 1.043 7.267 ( 0.000 2.692 0.000) 2.692 7.335 ( 0.000 8.766 0.000) 8.766 7.337 ( 0.000 -1.345 0.000) 1.345 7.362 ( 0.000 2.614 0.000) 2.614 7.557 ( 0.000 3.723 0.000) 3.723 7.602 ( 0.000 0.536 0.000) 0.536 7.623 ( 0.000 -2.759 0.000) 2.759 7.644 ( 0.000 1.163 0.000) 1.163 7.662 ( 0.000 6.830 0.000) 6.830 7.724 ( 0.000 0.826 0.000) 0.826 7.780 ( 0.000 6.643 0.000) 6.643 7.810 ( 0.000 -3.226 0.000) 3.226 7.897 ( 0.000 9.851 0.000) 9.851 7.959 ( 0.000 4.676 0.000) 4.676 7.984 ( 0.000 -3.119 0.000) 3.119 8.085 ( 0.000 0.056 0.000) 0.056 8.217 ( 0.000 4.171 0.000) 4.171 8.357 ( 0.000 -4.790 0.000) 4.790 8.483 ( 0.000 -0.451 0.000) 0.451 8.577 ( 0.000 3.094 0.000) 3.094 8.661 ( 0.000 4.740 0.000) 4.740 8.797 ( 0.000 -7.050 0.000) 7.050 8.804 ( 0.000 7.679 0.000) 7.679 8.838 ( 0.000 0.600 0.000) 0.600 8.857 ( 0.000 -3.064 0.000) 3.064 9.119 ( 0.000 -15.284 0.000) 15.284 9.150 ( 0.000 -6.912 0.000) 6.912 9.178 ( 0.000 -17.822 0.000) 17.822 9.392 ( 0.000 -11.000 0.000) 11.000 9.574 ( 0.000 -2.406 0.000) 2.406 9.606 ( 0.000 -4.477 0.000) 4.477 9.706 ( 0.000 -5.934 0.000) 5.934 9.885 ( 0.000 -13.731 0.000) 13.731 ======================= Grid point 26 (17/63) ======================= q-point: ( 0.25 0.38 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.799 ( 7.821 -2.595 0.000) 8.240 0.898 ( 10.855 -3.230 0.000) 11.325 1.160 ( -4.953 -1.466 0.000) 5.165 1.282 ( -3.521 -2.547 0.000) 4.346 1.381 ( 0.877 -3.201 0.000) 3.319 1.403 ( -0.911 -1.153 0.000) 1.469 1.424 ( -1.606 -0.817 0.000) 1.802 1.472 ( -1.027 -1.610 0.000) 1.910 2.133 ( 1.251 7.288 0.000) 7.395 2.193 ( -1.014 9.056 0.000) 9.112 2.241 ( 0.901 5.577 0.000) 5.649 2.244 ( 0.605 7.636 0.000) 7.660 3.191 ( 1.079 15.988 0.000) 16.024 3.383 ( 1.705 15.692 0.000) 15.784 3.427 ( 2.408 5.028 0.000) 5.575 3.450 ( -8.782 11.863 0.000) 14.760 3.483 ( -1.379 6.977 0.000) 7.113 3.540 ( -0.598 8.619 0.000) 8.640 3.661 ( 0.558 4.933 0.000) 4.964 3.765 ( 1.748 -0.473 0.000) 1.811 3.774 ( -4.761 4.367 0.000) 6.460 3.820 ( -0.248 9.671 0.000) 9.674 3.835 ( -2.145 11.084 0.000) 11.290 4.025 ( 0.640 -0.505 0.000) 0.816 4.124 ( -7.236 -10.528 0.000) 12.775 4.148 ( -1.566 -0.113 0.000) 1.570 4.232 ( 5.925 -6.302 0.000) 8.650 4.439 ( -2.155 0.203 0.000) 2.165 4.503 ( 2.520 0.916 0.000) 2.681 4.543 ( 2.212 -7.556 0.000) 7.873 4.560 ( 5.987 -14.430 0.000) 15.622 4.859 ( -5.952 -12.734 0.000) 14.056 4.901 ( 0.496 -5.318 0.000) 5.341 5.101 ( -5.890 -9.421 0.000) 11.110 5.281 ( 1.348 -7.953 0.000) 8.066 5.441 ( -3.626 8.342 0.000) 9.096 5.468 ( 7.950 4.712 0.000) 9.241 5.597 ( 4.333 7.244 0.000) 8.442 5.744 ( 0.123 11.967 0.000) 11.968 5.787 ( -1.040 8.082 0.000) 8.149 6.091 ( 13.587 -1.955 0.000) 13.727 6.198 ( 10.791 1.431 0.000) 10.885 6.484 ( 0.111 3.735 0.000) 3.736 6.493 ( -0.505 2.685 0.000) 2.732 6.662 ( -1.061 3.097 0.000) 3.273 6.764 ( 0.282 4.187 0.000) 4.196 6.884 ( -1.417 6.422 0.000) 6.576 6.915 ( -1.264 8.217 0.000) 8.313 6.976 ( 0.924 12.811 0.000) 12.844 6.987 ( -5.590 -1.700 0.000) 5.843 7.097 ( -6.973 -3.237 0.000) 7.688 7.190 ( -1.656 -1.443 0.000) 2.197 7.295 ( -3.020 1.473 0.000) 3.360 7.304 ( -2.979 3.512 0.000) 4.606 7.479 ( 5.384 7.279 0.000) 9.054 7.535 ( -0.749 0.336 0.000) 0.821 7.565 ( -2.064 -1.259 0.000) 2.417 7.604 ( -2.161 -1.283 0.000) 2.513 7.642 ( 0.139 3.993 0.000) 3.995 7.660 ( 0.439 -0.122 0.000) 0.456 7.734 ( 0.345 0.255 0.000) 0.429 7.750 ( 1.847 5.863 0.000) 6.147 7.817 ( -4.652 10.954 0.000) 11.901 7.870 ( 0.721 -0.140 0.000) 0.734 8.024 ( -0.579 -1.463 0.000) 1.573 8.061 ( 7.477 -1.397 0.000) 7.607 8.130 ( -5.586 0.166 0.000) 5.589 8.145 ( 6.426 2.662 0.000) 6.955 8.337 ( -2.639 -2.867 0.000) 3.897 8.407 ( -5.296 0.167 0.000) 5.299 8.551 ( -2.069 2.764 0.000) 3.453 8.592 ( -3.218 3.844 0.000) 5.013 8.835 ( 0.010 0.259 0.000) 0.259 8.842 ( -0.285 -4.256 0.000) 4.266 8.874 ( 4.861 5.025 0.000) 6.992 8.927 ( 6.488 -2.285 0.000) 6.879 9.127 ( -1.339 -7.557 0.000) 7.675 9.130 ( 0.730 -13.253 0.000) 13.273 9.201 ( 1.576 -15.841 0.000) 15.919 9.350 ( -3.684 -9.828 0.000) 10.496 9.543 ( -0.632 -3.247 0.000) 3.308 9.632 ( -4.824 -4.342 0.000) 6.490 9.705 ( 6.279 -6.369 0.000) 8.944 9.895 ( -0.536 -12.662 0.000) 12.673 ======================= Grid point 27 (18/63) ======================= q-point: (-0.50 0.38 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.999 ( -9.337 -1.818 0.000) 9.512 0.999 ( 9.337 -1.818 0.000) 9.512 1.134 ( -9.780 -2.721 0.000) 10.151 1.134 ( 9.780 -2.721 0.000) 10.151 1.388 ( -1.228 -1.365 0.000) 1.836 1.388 ( 1.228 -1.365 0.000) 1.836 1.437 ( -2.116 -2.229 0.000) 3.074 1.437 ( 2.116 -2.229 0.000) 3.074 2.165 ( -1.539 8.646 0.000) 8.782 2.165 ( 1.539 8.646 0.000) 8.782 2.253 ( -0.007 6.886 0.000) 6.886 2.253 ( 0.007 6.886 0.000) 6.886 3.270 ( -6.468 14.566 0.000) 15.938 3.270 ( 6.468 14.566 0.000) 15.938 3.429 ( -2.689 13.346 0.000) 13.615 3.429 ( 2.689 13.346 0.000) 13.615 3.503 ( -3.935 2.026 0.000) 4.426 3.503 ( 3.935 2.026 0.000) 4.426 3.671 ( -2.983 2.549 0.000) 3.924 3.671 ( 2.983 2.549 0.000) 3.924 3.781 ( -2.262 13.849 0.000) 14.032 3.781 ( 2.262 13.849 0.000) 14.032 3.951 ( -8.149 -2.448 0.000) 8.508 3.951 ( 8.149 -2.448 0.000) 8.508 4.086 ( -3.530 -1.424 0.000) 3.806 4.086 ( 3.530 -1.424 0.000) 3.806 4.363 ( -5.184 -2.195 0.000) 5.630 4.363 ( 5.184 -2.195 0.000) 5.630 4.565 ( -1.978 -5.178 0.000) 5.543 4.565 ( 1.978 -5.178 0.000) 5.543 4.690 ( -7.971 -12.186 0.000) 14.561 4.690 ( 7.971 -12.186 0.000) 14.561 4.964 ( -5.420 -10.750 0.000) 12.039 4.964 ( 5.420 -10.750 0.000) 12.039 5.346 ( -4.204 -4.611 0.000) 6.240 5.346 ( 4.204 -4.611 0.000) 6.240 5.631 ( -3.755 12.413 0.000) 12.969 5.631 ( 3.755 12.413 0.000) 12.969 5.760 ( -1.371 11.283 0.000) 11.366 5.760 ( 1.371 11.283 0.000) 11.366 6.306 ( -3.097 3.756 0.000) 4.868 6.306 ( 3.097 3.756 0.000) 4.868 6.494 ( -0.506 3.553 0.000) 3.589 6.494 ( 0.506 3.553 0.000) 3.589 6.708 ( -5.710 -1.781 0.000) 5.981 6.708 ( 5.710 -1.781 0.000) 5.981 6.858 ( -0.008 6.014 0.000) 6.014 6.858 ( 0.008 6.014 0.000) 6.014 6.932 ( -0.283 8.149 0.000) 8.153 6.932 ( 0.283 8.149 0.000) 8.153 7.111 ( -4.209 -2.646 0.000) 4.971 7.111 ( 4.209 -2.646 0.000) 4.971 7.261 ( -0.227 3.310 0.000) 3.317 7.261 ( 0.227 3.310 0.000) 3.317 7.537 ( -0.696 -1.980 0.000) 2.099 7.537 ( 0.696 -1.980 0.000) 2.099 7.558 ( -2.168 2.649 0.000) 3.423 7.558 ( 2.168 2.649 0.000) 3.423 7.669 ( -1.340 4.165 0.000) 4.375 7.669 ( 1.340 4.165 0.000) 4.375 7.734 ( -0.860 4.289 0.000) 4.374 7.734 ( 0.860 4.289 0.000) 4.374 7.825 ( -3.817 1.218 0.000) 4.006 7.825 ( 3.817 1.218 0.000) 4.006 8.029 ( -2.132 -2.853 0.000) 3.561 8.029 ( 2.132 -2.853 0.000) 3.561 8.254 ( -2.473 3.259 0.000) 4.091 8.254 ( 2.473 3.259 0.000) 4.091 8.266 ( -1.962 -3.277 0.000) 3.819 8.266 ( 1.962 -3.277 0.000) 3.819 8.540 ( -1.447 3.922 0.000) 4.181 8.540 ( 1.447 3.922 0.000) 4.181 8.835 ( -0.167 -1.551 0.000) 1.560 8.835 ( 0.167 -1.551 0.000) 1.560 8.972 ( -2.920 0.013 0.000) 2.920 8.972 ( 2.920 0.013 0.000) 2.920 9.129 ( -1.096 -8.803 0.000) 8.871 9.129 ( 1.096 -8.803 0.000) 8.871 9.257 ( -4.042 -12.273 0.000) 12.922 9.257 ( 4.042 -12.273 0.000) 12.922 9.554 ( -1.936 -2.934 0.000) 3.515 9.554 ( 1.936 -2.934 0.000) 3.515 9.834 ( -4.913 -10.010 0.000) 11.151 9.834 ( 4.913 -10.010 0.000) 11.151 ======================= Grid point 30 (19/63) ======================= q-point: ( 0.00 0.46 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.680 ( 0.000 -1.201 0.000) 1.201 0.683 ( 0.000 -1.577 0.000) 1.577 1.203 ( 0.000 0.725 0.000) 0.725 1.241 ( 0.000 -2.840 0.000) 2.840 1.353 ( 0.000 0.943 0.000) 0.943 1.391 ( 0.000 -2.288 0.000) 2.288 1.437 ( 0.000 0.195 0.000) 0.195 1.453 ( 0.000 -1.303 0.000) 1.303 2.232 ( 0.000 4.283 0.000) 4.283 2.280 ( 0.000 -0.017 0.000) 0.017 2.336 ( 0.000 3.739 0.000) 3.739 2.349 ( 0.000 2.558 0.000) 2.558 3.473 ( 0.000 11.101 0.000) 11.101 3.569 ( 0.000 3.985 0.000) 3.985 3.603 ( 0.000 12.397 0.000) 12.397 3.621 ( 0.000 2.701 0.000) 2.701 3.623 ( 0.000 0.977 0.000) 0.977 3.639 ( 0.000 -0.808 0.000) 0.808 3.647 ( 0.000 -3.198 0.000) 3.198 3.806 ( 0.000 1.249 0.000) 1.249 3.899 ( 0.000 -11.000 0.000) 11.000 3.911 ( 0.000 -0.700 0.000) 0.700 3.985 ( 0.000 15.842 0.000) 15.842 4.025 ( 0.000 -6.112 0.000) 6.112 4.088 ( 0.000 -7.535 0.000) 7.535 4.156 ( 0.000 17.892 0.000) 17.892 4.178 ( 0.000 -1.980 0.000) 1.980 4.371 ( 0.000 5.576 0.000) 5.576 4.425 ( 0.000 -2.093 0.000) 2.093 4.538 ( 0.000 -14.548 0.000) 14.548 4.553 ( 0.000 7.840 0.000) 7.840 4.605 ( 0.000 4.734 0.000) 4.734 4.861 ( 0.000 -21.838 0.000) 21.838 4.869 ( 0.000 6.156 0.000) 6.156 4.878 ( 0.000 -16.253 0.000) 16.253 5.196 ( 0.000 -20.986 0.000) 20.986 5.591 ( 0.000 11.930 0.000) 11.930 5.787 ( 0.000 -6.849 0.000) 6.849 5.826 ( 0.000 10.846 0.000) 10.846 5.992 ( 0.000 -5.592 0.000) 5.592 6.079 ( 0.000 16.718 0.000) 16.718 6.120 ( 0.000 18.255 0.000) 18.255 6.381 ( 0.000 -11.440 0.000) 11.440 6.406 ( 0.000 -9.171 0.000) 9.171 6.764 ( 0.000 6.083 0.000) 6.083 6.868 ( 0.000 4.931 0.000) 4.931 6.922 ( 0.000 -7.243 0.000) 7.243 6.966 ( 0.000 -4.693 0.000) 4.693 7.094 ( 0.000 7.062 0.000) 7.062 7.131 ( 0.000 9.469 0.000) 9.469 7.187 ( 0.000 -2.037 0.000) 2.037 7.299 ( 0.000 -6.231 0.000) 6.231 7.375 ( 0.000 4.323 0.000) 4.323 7.463 ( 0.000 12.207 0.000) 12.207 7.495 ( 0.000 -6.615 0.000) 6.615 7.532 ( 0.000 7.304 0.000) 7.304 7.639 ( 0.000 2.820 0.000) 2.820 7.640 ( 0.000 2.162 0.000) 2.162 7.659 ( 0.000 0.235 0.000) 0.235 7.716 ( 0.000 -2.787 0.000) 2.787 7.757 ( 0.000 0.644 0.000) 0.644 7.882 ( 0.000 -5.691 0.000) 5.691 7.931 ( 0.000 6.969 0.000) 6.969 7.967 ( 0.000 14.227 0.000) 14.227 8.016 ( 0.000 -0.828 0.000) 0.828 8.077 ( 0.000 6.840 0.000) 6.840 8.140 ( 0.000 2.382 0.000) 2.382 8.213 ( 0.000 -9.221 0.000) 9.221 8.344 ( 0.000 10.043 0.000) 10.043 8.492 ( 0.000 4.114 0.000) 4.114 8.602 ( 0.000 -10.205 0.000) 10.205 8.639 ( 0.000 -0.927 0.000) 0.927 8.696 ( 0.000 -0.648 0.000) 0.648 8.801 ( 0.000 -7.895 0.000) 7.895 8.820 ( 0.000 -12.614 0.000) 12.614 8.827 ( 0.000 -2.709 0.000) 2.709 8.911 ( 0.000 4.676 0.000) 4.676 8.996 ( 0.000 7.491 0.000) 7.491 9.024 ( 0.000 -5.497 0.000) 5.497 9.169 ( 0.000 -9.561 0.000) 9.561 9.528 ( 0.000 -1.548 0.000) 1.548 9.533 ( 0.000 -2.221 0.000) 2.221 9.612 ( 0.000 -2.205 0.000) 2.205 9.657 ( 0.000 -7.080 0.000) 7.080 ======================= Grid point 31 (20/63) ======================= q-point: ( 0.25 0.46 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.782 ( 9.189 0.947 0.000) 9.238 0.828 ( 10.600 -3.197 0.000) 11.072 1.162 ( -4.404 1.680 0.000) 4.713 1.219 ( -3.436 -3.356 0.000) 4.803 1.347 ( 0.259 0.016 0.000) 0.260 1.370 ( -0.792 -1.754 0.000) 1.925 1.416 ( -1.773 0.265 0.000) 1.793 1.436 ( -1.531 -1.592 0.000) 2.209 2.258 ( 2.131 4.540 0.000) 5.015 2.304 ( 1.917 0.386 0.000) 1.956 2.333 ( -0.532 4.037 0.000) 4.072 2.350 ( 0.064 2.358 0.000) 2.359 3.466 ( 0.325 10.488 0.000) 10.493 3.574 ( -0.714 3.530 0.000) 3.602 3.574 ( -1.303 6.362 0.000) 6.494 3.592 ( -1.149 3.823 0.000) 3.992 3.633 ( -1.352 -0.690 0.000) 1.518 3.637 ( 0.153 5.682 0.000) 5.684 3.686 ( 3.230 -3.825 0.000) 5.006 3.787 ( -2.146 2.437 0.000) 3.247 3.862 ( -2.982 -8.115 0.000) 8.646 3.886 ( -7.031 14.042 0.000) 15.704 3.912 ( 0.589 -1.860 0.000) 1.951 4.048 ( -6.198 2.799 0.000) 6.800 4.107 ( 8.594 -2.982 0.000) 9.096 4.184 ( 7.560 -5.294 0.000) 9.230 4.222 ( 1.825 9.602 0.000) 9.774 4.346 ( -1.695 3.599 0.000) 3.978 4.434 ( 0.370 -3.381 0.000) 3.401 4.442 ( -2.772 -3.991 0.000) 4.859 4.561 ( -4.698 4.980 0.000) 6.846 4.593 ( -4.115 -6.291 0.000) 7.517 4.802 ( -2.246 -12.808 0.000) 13.004 4.847 ( -1.803 4.556 0.000) 4.900 4.920 ( 3.833 -17.752 0.000) 18.161 5.141 ( -4.462 -19.620 0.000) 20.121 5.725 ( 10.344 12.079 0.000) 15.903 5.901 ( 4.795 10.646 0.000) 11.676 5.909 ( 7.339 -3.813 0.000) 8.270 6.030 ( 0.555 3.032 0.000) 3.083 6.145 ( 7.127 12.454 0.000) 14.349 6.198 ( 7.845 7.826 0.000) 11.081 6.405 ( 2.149 -9.810 0.000) 10.043 6.424 ( 1.859 -8.208 0.000) 8.416 6.762 ( -0.264 6.518 0.000) 6.524 6.847 ( -2.372 4.223 0.000) 4.844 6.921 ( -0.751 -7.523 0.000) 7.560 6.935 ( -2.583 -3.852 0.000) 4.638 7.086 ( -1.045 6.338 0.000) 6.424 7.099 ( -3.248 9.290 0.000) 9.842 7.166 ( -1.803 -1.551 0.000) 2.378 7.245 ( -5.968 -0.062 0.000) 5.969 7.333 ( -2.912 8.015 0.000) 8.528 7.368 ( -0.773 4.913 0.000) 4.973 7.480 ( -1.028 -5.207 0.000) 5.307 7.509 ( -4.578 -5.070 0.000) 6.830 7.628 ( -1.068 2.598 0.000) 2.809 7.644 ( 0.355 6.581 0.000) 6.590 7.659 ( -0.225 -0.225 0.000) 0.319 7.713 ( -1.092 -0.807 0.000) 1.357 7.786 ( 4.286 6.092 0.000) 7.449 7.872 ( -1.865 6.050 0.000) 6.331 7.885 ( -0.068 -0.993 0.000) 0.995 7.970 ( -2.974 -2.078 0.000) 3.628 8.026 ( -4.263 6.944 0.000) 8.148 8.054 ( 1.860 0.756 0.000) 2.008 8.122 ( -3.853 -3.255 0.000) 5.044 8.159 ( -0.274 -4.042 0.000) 4.051 8.341 ( 0.668 9.232 0.000) 9.256 8.480 ( -0.773 8.969 0.000) 9.002 8.612 ( 0.557 -7.354 0.000) 7.375 8.618 ( -1.387 1.596 0.000) 2.115 8.727 ( 2.649 -1.602 0.000) 3.095 8.816 ( -0.945 -2.613 0.000) 2.778 8.848 ( 2.633 -10.956 0.000) 11.268 8.859 ( 1.881 -12.026 0.000) 12.172 8.950 ( 3.459 3.824 0.000) 5.156 9.004 ( 0.658 6.614 0.000) 6.646 9.037 ( 1.228 -4.380 0.000) 4.549 9.152 ( -1.823 -8.247 0.000) 8.446 9.518 ( 0.281 0.661 0.000) 0.718 9.579 ( 2.865 -5.132 0.000) 5.878 9.580 ( -2.065 0.143 0.000) 2.069 9.667 ( -0.049 -8.326 0.000) 8.327 ======================= Grid point 32 (21/63) ======================= q-point: (-0.50 0.46 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.002 ( -9.813 1.983 0.000) 10.011 1.002 ( 9.813 1.983 0.000) 10.011 1.066 ( -10.051 -3.641 0.000) 10.691 1.066 ( 10.051 -3.641 0.000) 10.691 1.372 ( -1.913 0.081 0.000) 1.915 1.372 ( 1.913 0.081 0.000) 1.915 1.393 ( -2.181 -1.809 0.000) 2.833 1.393 ( 2.181 -1.809 0.000) 2.833 2.306 ( -1.913 4.630 0.000) 5.010 2.306 ( 1.913 4.630 0.000) 5.010 2.342 ( -1.125 1.403 0.000) 1.799 2.342 ( 1.125 1.403 0.000) 1.799 3.513 ( -3.636 7.917 0.000) 8.713 3.513 ( 3.636 7.917 0.000) 8.713 3.567 ( -1.008 3.376 0.000) 3.523 3.567 ( 1.008 3.376 0.000) 3.523 3.627 ( -0.805 4.025 0.000) 4.105 3.627 ( 0.805 4.025 0.000) 4.105 3.758 ( -1.413 -3.829 0.000) 4.081 3.758 ( 1.413 -3.829 0.000) 4.081 3.793 ( -1.026 6.130 0.000) 6.215 3.793 ( 1.026 6.130 0.000) 6.215 3.946 ( -2.803 -2.525 0.000) 3.773 3.946 ( 2.803 -2.525 0.000) 3.773 4.265 ( -1.696 11.504 0.000) 11.628 4.265 ( 1.696 11.504 0.000) 11.628 4.344 ( -10.930 1.086 0.000) 10.984 4.344 ( 10.930 1.086 0.000) 10.984 4.418 ( -7.879 -7.545 0.000) 10.909 4.418 ( 7.879 -7.545 0.000) 10.909 4.443 ( -2.631 -8.735 0.000) 9.123 4.443 ( 2.631 -8.735 0.000) 9.123 4.805 ( -1.718 -0.251 0.000) 1.737 4.805 ( 1.718 -0.251 0.000) 1.737 5.029 ( -5.531 -17.903 0.000) 18.738 5.029 ( 5.531 -17.903 0.000) 18.738 5.917 ( -4.873 10.603 0.000) 11.669 5.917 ( 4.873 10.603 0.000) 11.669 6.005 ( -2.383 5.750 0.000) 6.224 6.005 ( 2.383 5.750 0.000) 6.224 6.309 ( -2.326 2.631 0.000) 3.512 6.309 ( 2.326 2.631 0.000) 3.512 6.451 ( -0.936 -6.569 0.000) 6.635 6.451 ( 0.936 -6.569 0.000) 6.635 6.770 ( -2.583 5.584 0.000) 6.152 6.770 ( 2.583 5.584 0.000) 6.152 6.893 ( -0.207 -5.580 0.000) 5.584 6.893 ( 0.207 -5.580 0.000) 5.584 7.050 ( -0.536 8.434 0.000) 8.451 7.050 ( 0.536 8.434 0.000) 8.451 7.157 ( -1.618 -0.280 0.000) 1.642 7.157 ( 1.618 -0.280 0.000) 1.642 7.333 ( -1.874 5.514 0.000) 5.823 7.333 ( 1.874 5.514 0.000) 5.823 7.462 ( -0.116 -5.431 0.000) 5.432 7.462 ( 0.116 -5.431 0.000) 5.432 7.624 ( -1.177 3.586 0.000) 3.774 7.624 ( 1.177 3.586 0.000) 3.774 7.676 ( -1.818 -1.282 0.000) 2.225 7.676 ( 1.818 -1.282 0.000) 2.225 7.874 ( -0.792 3.059 0.000) 3.160 7.874 ( 0.792 3.059 0.000) 3.160 7.899 ( -5.022 5.672 0.000) 7.576 7.899 ( 5.022 5.672 0.000) 7.576 7.978 ( -2.451 0.686 0.000) 2.545 7.978 ( 2.451 0.686 0.000) 2.545 8.133 ( -1.251 -8.916 0.000) 9.003 8.133 ( 1.251 -8.916 0.000) 9.003 8.417 ( -4.864 12.288 0.000) 13.215 8.417 ( 4.864 12.288 0.000) 13.215 8.612 ( -0.484 0.006 0.000) 0.484 8.612 ( 0.484 0.006 0.000) 0.484 8.782 ( -2.139 -2.917 0.000) 3.617 8.782 ( 2.139 -2.917 0.000) 3.617 8.879 ( -0.128 -11.555 0.000) 11.555 8.879 ( 0.128 -11.555 0.000) 11.555 9.008 ( -0.915 3.223 0.000) 3.351 9.008 ( 0.915 3.223 0.000) 3.351 9.089 ( -3.495 -4.839 0.000) 5.969 9.089 ( 3.495 -4.839 0.000) 5.969 9.539 ( -1.568 1.720 0.000) 2.328 9.539 ( 1.568 1.720 0.000) 2.328 9.640 ( -2.351 -7.888 0.000) 8.231 9.640 ( 2.351 -7.888 0.000) 8.231 ======================= Grid point 65 (22/63) ======================= q-point: ( 0.00 0.00 0.25) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.457 ( 0.000 0.000 22.788) 22.788 0.520 ( 0.000 0.000 23.905) 23.905 0.917 ( 0.000 0.000 38.948) 38.948 0.953 ( 0.000 0.000 -3.759) 3.759 1.002 ( 0.000 0.000 1.768) 1.768 1.048 ( 0.000 0.000 0.808) 0.808 1.061 ( 0.000 0.000 -0.079) 0.079 1.361 ( 0.000 0.000 0.617) 0.617 1.418 ( 0.000 0.000 -0.487) 0.487 1.513 ( 0.000 0.000 9.245) 9.245 1.560 ( 0.000 0.000 10.627) 10.627 1.567 ( 0.000 0.000 4.375) 4.375 1.759 ( 0.000 0.000 0.300) 0.300 1.958 ( 0.000 0.000 -4.971) 4.971 2.067 ( 0.000 0.000 -16.110) 16.110 2.163 ( 0.000 0.000 -0.070) 0.070 2.356 ( 0.000 0.000 -14.205) 14.205 2.625 ( 0.000 0.000 10.189) 10.189 2.627 ( 0.000 0.000 -10.183) 10.183 2.712 ( 0.000 0.000 10.304) 10.304 3.050 ( 0.000 0.000 10.071) 10.071 3.112 ( 0.000 0.000 -5.477) 5.477 3.230 ( 0.000 0.000 0.530) 0.530 3.411 ( 0.000 0.000 -3.538) 3.538 3.411 ( 0.000 0.000 1.996) 1.996 3.512 ( 0.000 0.000 -1.808) 1.808 3.616 ( 0.000 0.000 -15.784) 15.784 4.079 ( 0.000 0.000 2.468) 2.468 4.100 ( 0.000 0.000 -15.326) 15.326 4.327 ( 0.000 0.000 -12.969) 12.969 4.608 ( 0.000 0.000 -4.115) 4.115 4.619 ( 0.000 0.000 -8.824) 8.824 4.703 ( 0.000 0.000 2.860) 2.860 4.788 ( 0.000 0.000 -3.582) 3.582 4.953 ( 0.000 0.000 6.353) 6.353 5.116 ( 0.000 0.000 -1.417) 1.417 5.364 ( 0.000 0.000 12.994) 12.994 5.500 ( 0.000 0.000 22.748) 22.748 5.701 ( 0.000 0.000 13.957) 13.957 5.978 ( 0.000 0.000 -9.258) 9.258 6.088 ( 0.000 0.000 3.324) 3.324 6.233 ( 0.000 0.000 -2.990) 2.990 6.261 ( 0.000 0.000 0.566) 0.566 6.271 ( 0.000 0.000 -1.098) 1.098 6.303 ( 0.000 0.000 1.398) 1.398 6.328 ( 0.000 0.000 -0.270) 0.270 6.550 ( 0.000 0.000 0.543) 0.543 6.599 ( 0.000 0.000 0.080) 0.080 6.617 ( 0.000 0.000 -2.025) 2.025 6.663 ( 0.000 0.000 -2.478) 2.478 6.694 ( 0.000 0.000 -5.213) 5.213 6.767 ( 0.000 0.000 -3.258) 3.258 6.821 ( 0.000 0.000 5.000) 5.000 6.918 ( 0.000 0.000 5.389) 5.389 6.988 ( 0.000 0.000 -3.459) 3.459 7.077 ( 0.000 0.000 -2.946) 2.946 7.108 ( 0.000 0.000 1.227) 1.227 7.134 ( 0.000 0.000 -0.214) 0.214 7.188 ( 0.000 0.000 1.433) 1.433 7.228 ( 0.000 0.000 -0.548) 0.548 7.269 ( 0.000 0.000 -4.793) 4.793 7.320 ( 0.000 0.000 -5.640) 5.640 7.490 ( 0.000 0.000 5.498) 5.498 7.777 ( 0.000 0.000 -9.165) 9.165 7.802 ( 0.000 0.000 3.223) 3.223 7.932 ( 0.000 0.000 -0.988) 0.988 7.935 ( 0.000 0.000 5.937) 5.937 8.035 ( 0.000 0.000 -0.528) 0.528 8.432 ( 0.000 0.000 3.423) 3.423 8.468 ( 0.000 0.000 4.012) 4.012 8.531 ( 0.000 0.000 -1.481) 1.481 8.779 ( 0.000 0.000 -7.622) 7.622 9.066 ( 0.000 0.000 -0.149) 0.149 9.211 ( 0.000 0.000 -7.381) 7.381 9.369 ( 0.000 0.000 2.891) 2.891 9.529 ( 0.000 0.000 3.664) 3.664 9.854 ( 0.000 0.000 4.722) 4.722 9.878 ( 0.000 0.000 8.627) 8.627 10.027 ( 0.000 0.000 9.683) 9.683 10.234 ( 0.000 0.000 -6.297) 6.297 10.436 ( 0.000 0.000 -4.205) 4.205 10.438 ( 0.000 0.000 -12.244) 12.244 10.953 ( 0.000 0.000 11.262) 11.262 11.302 ( 0.000 0.000 -5.984) 5.984 ======================= Grid point 66 (23/63) ======================= q-point: ( 0.25 0.00 0.25) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.685 ( 11.607 0.000 13.218) 17.591 0.754 ( 16.852 0.000 14.225) 22.053 0.963 ( 0.226 0.000 -2.782) 2.791 1.026 ( -1.406 0.000 1.222) 1.863 1.055 ( 6.381 0.000 -4.652) 7.897 1.056 ( -0.771 0.000 -0.381) 0.861 1.225 ( 15.216 0.000 15.399) 21.648 1.283 ( -2.053 0.000 5.499) 5.870 1.344 ( -2.475 0.000 6.829) 7.264 1.578 ( 4.682 0.000 3.786) 6.021 1.626 ( 6.270 0.000 11.248) 12.878 1.728 ( 3.274 0.000 -1.409) 3.564 1.813 ( -8.839 0.000 -2.315) 9.137 2.045 ( 9.113 0.000 6.093) 10.962 2.072 ( -8.832 0.000 6.803) 11.149 2.311 ( 17.573 0.000 -10.198) 20.318 2.361 ( 1.823 0.000 -18.054) 18.145 2.562 ( -5.131 0.000 -11.392) 12.494 2.647 ( 0.676 0.000 4.292) 4.345 2.739 ( 1.373 0.000 3.099) 3.390 3.056 ( -2.062 0.000 -3.301) 3.892 3.104 ( 4.232 0.000 8.698) 9.673 3.240 ( -0.116 0.000 2.532) 2.534 3.416 ( 0.870 0.000 0.609) 1.062 3.438 ( -7.839 0.000 5.474) 9.561 3.497 ( -1.393 0.000 -1.810) 2.284 3.582 ( 6.232 0.000 -25.170) 25.930 4.054 ( -3.131 0.000 -7.133) 7.790 4.127 ( 3.317 0.000 -11.462) 11.932 4.304 ( 0.512 0.000 -8.647) 8.662 4.530 ( -6.121 0.000 -10.119) 11.827 4.608 ( -3.199 0.000 0.253) 3.209 4.647 ( -4.448 0.000 -9.639) 10.616 4.755 ( -1.261 0.000 -10.577) 10.652 4.871 ( -8.659 0.000 0.852) 8.701 4.966 ( -10.123 0.000 -2.794) 10.502 5.412 ( 5.563 0.000 15.078) 16.072 5.463 ( -2.263 0.000 20.990) 21.112 5.532 ( -7.162 0.000 23.034) 24.122 5.924 ( -16.340 0.000 11.482) 19.971 6.111 ( 2.036 0.000 2.957) 3.590 6.195 ( 12.014 0.000 -4.588) 12.860 6.225 ( -1.329 0.000 -1.472) 1.983 6.283 ( -0.791 0.000 0.702) 1.058 6.317 ( -1.000 0.000 -0.511) 1.123 6.368 ( 5.892 0.000 -0.139) 5.894 6.565 ( 1.052 0.000 0.473) 1.153 6.584 ( -2.839 0.000 -4.122) 5.005 6.596 ( -0.299 0.000 0.340) 0.453 6.663 ( 0.158 0.000 -3.175) 3.179 6.687 ( -0.581 0.000 -5.000) 5.034 6.714 ( -4.905 0.000 -4.698) 6.792 6.839 ( 1.482 0.000 5.069) 5.281 6.907 ( -1.025 0.000 5.395) 5.491 7.003 ( 1.276 0.000 -3.382) 3.615 7.066 ( -1.031 0.000 -2.961) 3.135 7.113 ( 0.483 0.000 1.108) 1.209 7.134 ( -0.120 0.000 0.097) 0.154 7.191 ( 0.344 0.000 1.017) 1.074 7.221 ( -0.633 0.000 -0.390) 0.744 7.284 ( 1.015 0.000 -0.358) 1.076 7.392 ( 1.574 0.000 -2.309) 2.795 7.614 ( 4.499 0.000 -3.457) 5.673 7.770 ( -1.471 0.000 -6.749) 6.907 7.864 ( 10.615 0.000 7.488) 12.990 8.014 ( 6.282 0.000 3.676) 7.278 8.091 ( 9.877 0.000 -0.054) 9.877 8.179 ( 11.163 0.000 -0.742) 11.187 8.325 ( -4.615 0.000 7.757) 9.026 8.532 ( -0.868 0.000 -2.368) 2.522 8.598 ( 10.300 0.000 1.341) 10.387 8.690 ( -7.350 0.000 -2.046) 7.629 9.034 ( -2.133 0.000 -2.245) 3.096 9.114 ( -6.271 0.000 -4.597) 7.775 9.292 ( -5.748 0.000 -1.660) 5.983 9.364 ( -12.891 0.000 -2.641) 13.159 9.784 ( 0.769 0.000 8.776) 8.810 9.925 ( -2.978 0.000 10.485) 10.900 10.050 ( 5.124 0.000 4.588) 6.878 10.340 ( -5.534 0.000 -5.384) 7.721 10.427 ( 9.638 0.000 -5.273) 10.986 10.536 ( 6.613 0.000 -7.599) 10.074 10.865 ( -7.911 0.000 9.170) 12.110 10.953 ( -14.760 0.000 7.693) 16.645 ======================= Grid point 67 (24/63) ======================= q-point: (-0.50 0.00 0.25) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.897 ( -6.787 0.000 3.001) 7.421 0.897 ( 6.787 0.000 3.001) 7.421 1.029 ( -1.402 0.000 -0.486) 1.484 1.029 ( 1.402 0.000 -0.486) 1.484 1.079 ( -11.507 0.000 8.057) 14.047 1.079 ( 11.507 0.000 8.057) 14.047 1.202 ( -4.218 0.000 0.694) 4.275 1.202 ( 4.218 0.000 0.694) 4.275 1.551 ( -10.916 0.000 -0.121) 10.916 1.551 ( 10.916 0.000 -0.121) 10.916 1.762 ( -5.588 0.000 5.787) 8.045 1.762 ( 5.588 0.000 5.787) 8.045 1.829 ( -11.785 0.000 10.844) 16.015 1.829 ( 11.785 0.000 10.844) 16.015 2.325 ( -15.947 0.000 8.055) 17.866 2.325 ( 15.947 0.000 8.055) 17.866 2.443 ( -5.212 0.000 -15.389) 16.247 2.443 ( 5.212 0.000 -15.389) 16.247 2.699 ( -5.128 0.000 2.346) 5.640 2.699 ( 5.128 0.000 2.346) 5.640 3.156 ( -11.544 0.000 -2.254) 11.762 3.156 ( 11.544 0.000 -2.254) 11.762 3.197 ( -3.675 0.000 6.217) 7.222 3.197 ( 3.675 0.000 6.217) 7.222 3.455 ( -2.293 0.000 -1.422) 2.698 3.455 ( 2.293 0.000 -1.422) 2.698 3.867 ( -14.523 0.000 -21.168) 25.671 3.867 ( 14.523 0.000 -21.168) 25.671 4.248 ( -6.613 0.000 -5.278) 8.461 4.248 ( 6.613 0.000 -5.278) 8.461 4.481 ( -3.180 0.000 -13.145) 13.524 4.481 ( 3.180 0.000 -13.145) 13.524 4.680 ( -6.119 0.000 -1.126) 6.221 4.680 ( 6.119 0.000 -1.126) 6.221 4.790 ( -5.119 0.000 -7.678) 9.228 4.790 ( 5.119 0.000 -7.678) 9.228 5.437 ( -2.072 0.000 23.174) 23.267 5.437 ( 2.072 0.000 23.174) 23.267 5.627 ( -11.665 0.000 16.111) 19.891 5.627 ( 11.665 0.000 16.111) 19.891 6.169 ( -3.140 0.000 1.749) 3.594 6.169 ( 3.140 0.000 1.749) 3.594 6.292 ( -1.126 0.000 -0.840) 1.405 6.292 ( 1.126 0.000 -0.840) 1.405 6.407 ( -5.815 0.000 -0.047) 5.815 6.407 ( 5.815 0.000 -0.047) 5.815 6.583 ( -5.436 0.000 -7.870) 9.565 6.583 ( 5.436 0.000 -7.870) 9.565 6.585 ( -0.720 0.000 0.568) 0.917 6.585 ( 0.720 0.000 0.568) 0.917 6.672 ( -0.635 0.000 -4.369) 4.415 6.672 ( 0.635 0.000 -4.369) 4.415 6.876 ( -1.732 0.000 5.256) 5.534 6.876 ( 1.732 0.000 5.256) 5.534 7.036 ( -1.612 0.000 -3.135) 3.525 7.036 ( 1.612 0.000 -3.135) 3.525 7.126 ( -0.573 0.000 0.758) 0.950 7.126 ( 0.573 0.000 0.758) 0.950 7.204 ( -0.813 0.000 0.141) 0.826 7.204 ( 0.813 0.000 0.141) 0.826 7.341 ( -4.117 0.000 1.805) 4.496 7.341 ( 4.117 0.000 1.805) 4.496 7.708 ( -4.363 0.000 -7.181) 8.403 7.708 ( 4.363 0.000 -7.181) 8.403 8.102 ( -7.470 0.000 11.712) 13.892 8.102 ( 7.470 0.000 11.712) 13.892 8.193 ( -7.923 0.000 3.719) 8.753 8.193 ( 7.923 0.000 3.719) 8.753 8.447 ( -8.080 0.000 -6.358) 10.282 8.447 ( 8.080 0.000 -6.358) 10.282 8.687 ( -9.364 0.000 -4.746) 10.498 8.687 ( 9.364 0.000 -4.746) 10.498 9.013 ( -10.985 0.000 2.886) 11.358 9.013 ( 10.985 0.000 2.886) 11.358 9.183 ( -6.465 0.000 -5.149) 8.265 9.183 ( 6.465 0.000 -5.149) 8.265 9.846 ( -3.882 0.000 7.237) 8.213 9.846 ( 3.882 0.000 7.237) 8.213 10.182 ( -7.393 0.000 0.702) 7.427 10.182 ( 7.393 0.000 0.702) 7.427 10.614 ( -6.138 0.000 1.668) 6.361 10.614 ( 6.138 0.000 1.668) 6.361 10.754 ( -5.358 0.000 -0.865) 5.428 10.754 ( 5.358 0.000 -0.865) 5.428 ======================= Grid point 70 (25/63) ======================= q-point: ( 0.00 0.08 0.25) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.640 ( 0.000 12.638 12.063) 17.471 0.779 ( 0.000 18.706 14.959) 23.952 0.992 ( 0.000 0.461 -4.658) 4.681 1.132 ( 0.000 13.846 -2.691) 14.105 1.176 ( 0.000 11.653 0.422) 11.661 1.180 ( 0.000 10.623 0.086) 10.624 1.233 ( 0.000 19.580 15.333) 24.869 1.363 ( 0.000 1.201 1.373) 1.825 1.421 ( 0.000 0.520 -1.527) 1.614 1.487 ( 0.000 -2.068 8.151) 8.409 1.598 ( 0.000 1.908 0.752) 2.051 1.716 ( 0.000 0.011 3.150) 3.150 1.829 ( 0.000 -7.885 -5.659) 9.705 1.984 ( 0.000 29.428 4.432) 29.760 2.138 ( 0.000 9.017 -12.708) 15.582 2.362 ( 0.000 14.907 -5.157) 15.773 2.625 ( 0.000 19.886 -2.113) 19.998 2.686 ( 0.000 2.174 10.824) 11.040 2.714 ( 0.000 8.567 6.165) 10.555 2.811 ( 0.000 10.286 -6.205) 12.013 2.972 ( 0.000 2.851 5.187) 5.919 3.182 ( 0.000 10.887 9.984) 14.771 3.436 ( 0.000 13.800 -1.455) 13.876 3.480 ( 0.000 7.476 -2.365) 7.841 3.565 ( 0.000 12.193 5.845) 13.522 3.692 ( 0.000 12.977 -7.378) 14.928 3.728 ( 0.000 14.355 -8.321) 16.593 4.089 ( 0.000 2.764 -12.996) 13.287 4.117 ( 0.000 4.915 0.146) 4.917 4.298 ( 0.000 0.454 -10.078) 10.088 4.580 ( 0.000 -2.104 -0.923) 2.298 4.607 ( 0.000 -0.604 -7.423) 7.447 4.677 ( 0.000 -2.350 1.851) 2.991 4.773 ( 0.000 1.382 -4.409) 4.620 4.904 ( 0.000 -3.105 2.659) 4.088 5.010 ( 0.000 -8.971 -1.735) 9.137 5.250 ( 0.000 -7.441 8.186) 11.062 5.347 ( 0.000 -11.233 14.214) 18.117 5.568 ( 0.000 -7.105 11.841) 13.809 5.860 ( 0.000 -6.181 7.940) 10.062 5.876 ( 0.000 -8.286 -1.386) 8.402 6.051 ( 0.000 -8.884 -8.819) 12.518 6.235 ( 0.000 8.904 3.025) 9.404 6.346 ( 0.000 6.209 -3.719) 7.238 6.390 ( 0.000 -0.461 1.083) 1.177 6.455 ( 0.000 5.915 3.549) 6.898 6.508 ( 0.000 0.782 4.069) 4.144 6.550 ( 0.000 -2.140 -4.495) 4.978 6.650 ( 0.000 3.241 0.267) 3.252 6.797 ( 0.000 5.547 -1.655) 5.788 6.854 ( 0.000 8.230 1.321) 8.336 6.898 ( 0.000 11.093 -0.748) 11.119 7.046 ( 0.000 4.384 -0.360) 4.399 7.074 ( 0.000 11.399 2.521) 11.674 7.173 ( 0.000 7.171 -5.117) 8.810 7.183 ( 0.000 8.698 -1.891) 8.901 7.281 ( 0.000 8.119 -2.307) 8.440 7.302 ( 0.000 14.174 2.351) 14.367 7.327 ( 0.000 1.422 -4.092) 4.332 7.386 ( 0.000 17.108 1.268) 17.155 7.393 ( 0.000 10.809 -2.087) 11.008 7.586 ( 0.000 9.128 5.381) 10.596 7.657 ( 0.000 21.061 -17.343) 27.283 7.815 ( 0.000 1.891 1.496) 2.411 7.853 ( 0.000 3.750 -7.373) 8.272 7.937 ( 0.000 0.654 4.562) 4.608 7.953 ( 0.000 5.619 -8.252) 9.983 8.014 ( 0.000 -2.174 -0.615) 2.260 8.400 ( 0.000 -3.281 3.462) 4.770 8.459 ( 0.000 -3.078 3.532) 4.685 8.481 ( 0.000 -2.509 -0.280) 2.525 8.755 ( 0.000 -1.983 -7.338) 7.601 9.023 ( 0.000 -4.099 0.767) 4.170 9.178 ( 0.000 -3.351 -7.304) 8.036 9.345 ( 0.000 -2.025 2.384) 3.127 9.468 ( 0.000 -5.782 3.821) 6.931 9.764 ( 0.000 -8.630 2.385) 8.953 9.788 ( 0.000 -10.020 7.243) 12.363 9.920 ( 0.000 -8.301 9.900) 12.919 10.203 ( 0.000 -3.672 -10.092) 10.739 10.344 ( 0.000 -8.552 -10.900) 13.854 10.363 ( 0.000 -6.939 -4.939) 8.517 10.805 ( 0.000 -12.967 10.159) 16.473 10.949 ( 0.000 -20.662 9.282) 22.651 ======================= Grid point 71 (26/63) ======================= q-point: ( 0.25 0.08 0.25) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.867 ( 14.101 8.278 5.751) 17.333 0.902 ( 9.425 15.396 10.139) 20.704 1.024 ( 3.332 0.929 -1.923) 3.958 1.126 ( -1.165 11.500 -1.024) 11.604 1.165 ( -1.514 9.927 0.192) 10.044 1.186 ( 0.994 11.350 -0.116) 11.394 1.300 ( -1.479 4.421 0.093) 4.662 1.322 ( -1.349 4.335 1.892) 4.919 1.390 ( 5.068 6.372 10.575) 13.346 1.547 ( 3.786 -1.981 2.338) 4.871 1.667 ( 3.243 -4.013 -0.738) 5.212 1.741 ( -6.670 -3.919 -3.137) 8.348 1.825 ( 5.175 7.246 9.526) 13.040 2.181 ( 3.991 13.807 1.537) 14.454 2.227 ( 6.041 12.169 -1.638) 13.684 2.357 ( 4.868 13.135 -8.169) 16.216 2.576 ( 2.214 11.665 -0.896) 11.907 2.705 ( -1.329 11.056 0.146) 11.137 2.750 ( 1.439 4.107 6.800) 8.073 2.789 ( -0.093 13.826 -9.210) 16.613 2.951 ( -0.551 2.420 8.691) 9.039 3.249 ( 3.564 9.961 6.527) 12.430 3.425 ( -6.552 11.384 7.849) 15.301 3.479 ( 0.510 11.243 0.059) 11.255 3.601 ( 7.085 10.628 -4.057) 13.402 3.682 ( -1.143 12.435 -10.229) 16.142 3.701 ( -1.318 16.648 -4.713) 17.353 4.081 ( -3.343 4.213 -6.914) 8.760 4.131 ( 3.949 2.805 -10.231) 11.320 4.298 ( 0.404 0.281 -7.657) 7.673 4.523 ( -5.944 -0.399 -8.250) 10.176 4.592 ( -2.837 -1.300 0.329) 3.138 4.629 ( -1.170 -2.185 -7.269) 7.680 4.707 ( -4.610 -0.927 -7.593) 8.931 4.840 ( -7.253 -2.283 -1.633) 7.778 4.897 ( -7.537 -5.493 -2.811) 9.740 5.294 ( 1.946 -9.993 13.352) 16.791 5.322 ( 1.319 -7.837 11.714) 14.156 5.399 ( -7.155 -6.779 18.633) 21.080 5.689 ( -10.049 -7.669 6.905) 14.404 6.058 ( 9.751 -9.222 -0.739) 13.442 6.193 ( 6.697 -5.769 -5.359) 10.337 6.260 ( 2.479 6.663 2.065) 7.404 6.320 ( -2.448 1.598 -1.225) 3.170 6.371 ( -1.701 0.184 0.672) 1.838 6.453 ( -1.287 -0.157 1.674) 2.117 6.479 ( 0.566 5.493 1.185) 5.648 6.560 ( -0.399 4.782 -2.195) 5.277 6.652 ( 0.469 2.845 -0.342) 2.904 6.768 ( -3.342 6.172 -2.786) 7.552 6.844 ( 0.165 9.230 1.066) 9.293 6.874 ( -1.139 10.687 -0.872) 10.783 7.062 ( 1.234 10.356 0.660) 10.450 7.088 ( 2.075 7.796 -0.086) 8.068 7.173 ( -0.943 9.258 -1.913) 9.500 7.184 ( -0.956 13.731 -4.015) 14.338 7.289 ( 0.761 6.511 1.064) 6.641 7.303 ( 0.961 13.342 1.432) 13.453 7.334 ( -0.842 8.212 -0.420) 8.266 7.377 ( -0.604 14.680 1.242) 14.745 7.424 ( 1.258 10.364 -3.869) 11.134 7.526 ( -5.595 21.996 -5.907) 23.453 7.677 ( -0.701 7.407 -4.489) 8.689 7.777 ( -2.407 0.436 -5.182) 5.730 7.885 ( 10.121 2.374 6.683) 12.358 8.004 ( 7.058 -1.162 3.368) 7.906 8.106 ( 8.929 0.371 -1.605) 9.079 8.196 ( 13.091 1.372 -4.143) 13.799 8.290 ( -6.447 -3.008 10.356) 12.564 8.467 ( -1.134 -6.027 -1.331) 6.276 8.580 ( 8.664 -1.600 1.647) 8.964 8.670 ( -7.919 -1.679 -1.707) 8.273 8.992 ( -1.465 -4.027 -1.759) 4.632 9.074 ( -7.187 -3.931 -4.215) 9.213 9.261 ( -6.697 -2.743 -1.894) 7.481 9.307 ( -12.240 -5.244 -2.298) 13.512 9.700 ( 1.797 -8.172 7.746) 11.402 9.863 ( -3.873 -6.822 7.150) 10.614 9.977 ( 7.845 -5.760 5.497) 11.178 10.281 ( -5.140 -6.509 -6.536) 10.560 10.317 ( 7.419 -8.840 -5.434) 12.756 10.430 ( 5.595 -9.728 -6.935) 13.192 10.732 ( -7.392 -11.593 8.320) 16.071 10.769 ( -9.774 -14.545 7.657) 19.124 ======================= Grid point 72 (27/63) ======================= q-point: (-0.50 0.08 0.25) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.066 ( -4.355 12.122 1.756) 13.000 1.066 ( 4.355 12.122 1.756) 13.000 1.100 ( -1.501 4.165 0.266) 4.435 1.100 ( 1.501 4.165 0.266) 4.435 1.135 ( -5.967 6.266 4.781) 9.885 1.135 ( 5.967 6.266 4.781) 9.885 1.271 ( -1.039 7.648 0.190) 7.720 1.271 ( 1.039 7.648 0.190) 7.720 1.553 ( -8.470 0.397 0.328) 8.486 1.553 ( 8.470 0.397 0.328) 8.486 1.672 ( -4.526 -5.399 2.605) 7.511 1.672 ( 4.526 -5.399 2.605) 7.511 1.995 ( -11.362 9.811 7.657) 16.852 1.995 ( 11.362 9.811 7.657) 16.852 2.410 ( -4.942 11.224 -4.956) 13.228 2.410 ( 4.942 11.224 -4.956) 13.228 2.659 ( -3.707 11.985 -1.264) 12.609 2.659 ( 3.707 11.985 -1.264) 12.609 2.776 ( -4.645 10.899 1.287) 11.917 2.776 ( 4.645 10.899 1.287) 11.917 3.084 ( -13.513 3.927 6.090) 15.333 3.084 ( 13.513 3.927 6.090) 15.333 3.427 ( -5.137 13.753 5.094) 15.540 3.427 ( 5.137 13.753 5.094) 15.540 3.651 ( -2.289 16.441 -2.016) 16.721 3.651 ( 2.289 16.441 -2.016) 16.721 3.907 ( -13.460 5.483 -16.347) 21.874 3.907 ( 13.460 5.483 -16.347) 21.874 4.248 ( -5.808 0.789 -5.326) 7.920 4.248 ( 5.808 0.789 -5.326) 7.920 4.469 ( -3.364 -0.340 -12.756) 13.197 4.469 ( 3.364 -0.340 -12.756) 13.197 4.666 ( -5.224 -1.644 -0.739) 5.526 4.666 ( 5.224 -1.644 -0.739) 5.526 4.747 ( -4.887 -2.635 -6.015) 8.186 4.747 ( 4.887 -2.635 -6.015) 8.186 5.303 ( -2.459 -8.399 18.892) 20.821 5.303 ( 2.459 -8.399 18.892) 20.821 5.480 ( -9.137 -7.526 9.466) 15.157 5.480 ( 9.137 -7.526 9.466) 15.157 6.225 ( -5.846 -8.361 -0.470) 10.213 6.225 ( 5.846 -8.361 -0.470) 10.213 6.278 ( -2.156 3.498 -0.518) 4.142 6.278 ( 2.156 3.498 -0.518) 4.142 6.398 ( -3.483 -2.164 -0.100) 4.102 6.398 ( 3.483 -2.164 -0.100) 4.102 6.525 ( -2.523 9.066 -0.795) 9.444 6.525 ( 2.523 9.066 -0.795) 9.444 6.688 ( -3.067 4.238 -2.256) 5.697 6.688 ( 3.067 4.238 -2.256) 5.697 6.857 ( -0.682 10.185 -0.060) 10.208 6.857 ( 0.682 10.185 -0.060) 10.208 7.115 ( -3.720 16.067 -0.515) 16.501 7.115 ( 3.720 16.067 -0.515) 16.501 7.141 ( -2.082 9.241 -1.220) 9.551 7.141 ( 2.082 9.241 -1.220) 9.551 7.304 ( -1.182 9.980 1.775) 10.205 7.304 ( 1.182 9.980 1.775) 10.205 7.354 ( -2.179 10.359 0.458) 10.596 7.354 ( 2.179 10.359 0.458) 10.596 7.431 ( -2.773 16.486 -1.607) 16.794 7.431 ( 2.773 16.486 -1.607) 16.794 7.720 ( -3.474 1.319 -5.941) 7.007 7.720 ( 3.474 1.319 -5.941) 7.007 8.104 ( -7.845 -0.154 10.837) 13.379 8.104 ( 7.845 -0.154 10.837) 13.379 8.204 ( -7.117 0.966 4.033) 8.237 8.204 ( 7.117 0.966 4.033) 8.237 8.402 ( -6.593 -4.494 -5.499) 9.690 8.402 ( 6.593 -4.494 -5.499) 9.690 8.639 ( -9.140 -4.330 -3.716) 10.775 8.639 ( 9.140 -4.330 -3.716) 10.775 8.974 ( -9.349 -3.431 2.681) 10.313 8.974 ( 9.349 -3.431 2.681) 10.313 9.141 ( -5.956 -3.860 -5.102) 8.741 9.141 ( 5.956 -3.860 -5.102) 8.741 9.773 ( -4.180 -6.898 5.518) 9.772 9.773 ( 4.180 -6.898 5.518) 9.772 10.134 ( -7.369 -4.339 -0.298) 8.556 10.134 ( 7.369 -4.339 -0.298) 8.556 10.483 ( -6.614 -11.550 2.273) 13.503 10.483 ( 6.614 -11.550 2.273) 13.503 10.622 ( -4.763 -11.707 -0.682) 12.657 10.622 ( 4.763 -11.707 -0.682) 12.657 ======================= Grid point 75 (28/63) ======================= q-point: ( 0.00 0.15 0.25) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.827 ( 0.000 4.445 3.471) 5.640 0.967 ( 0.000 -1.703 -2.911) 3.372 1.148 ( 0.000 13.713 6.107) 15.011 1.376 ( 0.000 0.629 1.494) 1.621 1.393 ( 0.000 9.377 -2.855) 9.802 1.438 ( 0.000 4.996 2.789) 5.722 1.438 ( 0.000 1.957 -2.645) 3.291 1.454 ( 0.000 8.078 1.657) 8.246 1.476 ( 0.000 14.061 -0.760) 14.082 1.588 ( 0.000 13.790 1.529) 13.874 1.591 ( 0.000 0.806 -0.785) 1.125 1.683 ( 0.000 -5.409 -3.435) 6.407 1.924 ( 0.000 17.934 6.560) 19.096 2.312 ( 0.000 13.402 -12.319) 18.203 2.568 ( 0.000 15.072 -1.411) 15.138 2.665 ( 0.000 14.510 -5.534) 15.529 2.864 ( 0.000 10.106 3.852) 10.815 2.905 ( 0.000 8.382 -3.034) 8.915 3.040 ( 0.000 17.466 3.422) 17.798 3.114 ( 0.000 32.986 19.317) 38.226 3.283 ( 0.000 17.970 -9.188) 20.183 3.404 ( 0.000 8.704 12.740) 15.429 3.633 ( 0.000 4.981 -0.264) 4.988 3.756 ( 0.000 19.257 0.793) 19.274 3.911 ( 0.000 18.169 6.795) 19.398 3.957 ( 0.000 14.422 -6.487) 15.814 4.172 ( 0.000 3.674 -1.866) 4.121 4.208 ( 0.000 27.352 -3.056) 27.522 4.338 ( 0.000 14.650 -2.366) 14.839 4.398 ( 0.000 8.932 -4.407) 9.960 4.543 ( 0.000 -1.063 0.620) 1.231 4.602 ( 0.000 -0.255 -0.600) 0.652 4.630 ( 0.000 -0.375 -1.831) 1.869 4.798 ( 0.000 -1.619 -2.048) 2.611 4.816 ( 0.000 -8.254 0.272) 8.259 4.946 ( 0.000 9.525 -10.731) 14.348 5.118 ( 0.000 -4.397 -0.234) 4.403 5.134 ( 0.000 -7.668 0.064) 7.668 5.456 ( 0.000 -2.148 11.075) 11.282 5.737 ( 0.000 -3.650 3.900) 5.341 5.830 ( 0.000 2.140 2.506) 3.296 5.922 ( 0.000 -4.392 -9.328) 10.310 6.264 ( 0.000 -3.637 -1.025) 3.778 6.391 ( 0.000 -5.908 -9.053) 10.810 6.441 ( 0.000 4.273 1.621) 4.570 6.458 ( 0.000 3.754 0.481) 3.785 6.603 ( 0.000 5.413 2.296) 5.880 6.684 ( 0.000 8.459 -0.413) 8.469 6.800 ( 0.000 10.954 7.580) 13.321 6.931 ( 0.000 6.784 1.641) 6.979 7.035 ( 0.000 9.189 1.388) 9.293 7.076 ( 0.000 6.448 3.451) 7.313 7.103 ( 0.000 3.603 -2.755) 4.536 7.261 ( 0.000 2.438 -4.621) 5.224 7.308 ( 0.000 7.701 -0.329) 7.708 7.320 ( 0.000 2.142 -0.780) 2.280 7.422 ( 0.000 10.197 0.962) 10.242 7.468 ( 0.000 7.488 -1.298) 7.600 7.626 ( 0.000 7.048 1.245) 7.157 7.688 ( 0.000 15.595 2.592) 15.809 7.689 ( 0.000 12.443 1.214) 12.502 7.770 ( 0.000 3.992 -4.289) 5.860 7.793 ( 0.000 8.862 4.486) 9.933 7.841 ( 0.000 -0.909 2.302) 2.476 7.914 ( 0.000 -5.506 1.794) 5.791 7.977 ( 0.000 -0.640 -2.309) 2.396 8.044 ( 0.000 9.212 -2.577) 9.565 8.059 ( 0.000 6.453 -7.680) 10.031 8.288 ( 0.000 -7.556 2.190) 7.867 8.323 ( 0.000 -6.819 0.965) 6.887 8.473 ( 0.000 0.116 3.757) 3.759 8.720 ( 0.000 -0.898 -5.637) 5.708 8.907 ( 0.000 -6.672 2.204) 7.027 9.068 ( 0.000 -7.381 -6.180) 9.627 9.276 ( 0.000 -6.892 -0.256) 6.897 9.312 ( 0.000 -8.729 3.772) 9.509 9.474 ( 0.000 -15.352 4.524) 16.005 9.547 ( 0.000 -10.285 -5.988) 11.901 9.759 ( 0.000 -7.455 9.568) 12.130 10.062 ( 0.000 -9.699 -6.567) 11.713 10.124 ( 0.000 -11.670 -7.495) 13.870 10.149 ( 0.000 -13.657 -4.104) 14.260 10.494 ( 0.000 -15.542 9.304) 18.114 10.621 ( 0.000 -11.615 3.945) 12.267 ======================= Grid point 76 (29/63) ======================= q-point: ( 0.25 0.15 0.25) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.981 ( 11.120 1.847 0.890) 11.307 1.034 ( 5.957 0.117 -1.139) 6.067 1.197 ( 3.903 11.048 5.139) 12.794 1.282 ( -4.996 2.895 2.157) 6.164 1.363 ( -3.597 4.070 0.797) 5.489 1.406 ( -3.738 9.736 0.028) 10.429 1.443 ( 1.772 6.269 -2.124) 6.852 1.480 ( 1.414 9.205 -2.097) 9.546 1.519 ( 2.398 3.959 1.654) 4.915 1.589 ( 0.654 8.692 0.255) 8.721 1.610 ( 0.762 4.660 0.511) 4.750 1.650 ( -2.868 -3.488 -2.056) 4.961 2.041 ( 7.916 15.068 6.183) 18.109 2.355 ( 1.025 11.272 -8.001) 13.861 2.558 ( -0.425 11.496 1.689) 11.628 2.673 ( 1.192 14.508 -6.854) 16.089 2.825 ( -0.919 11.211 -2.183) 11.459 2.940 ( -2.073 11.480 0.762) 11.691 2.974 ( -0.873 8.470 -0.739) 8.547 3.198 ( 2.273 28.201 0.665) 28.301 3.227 ( 1.427 22.732 9.121) 24.535 3.488 ( 5.920 11.112 10.507) 16.398 3.684 ( 1.259 10.303 2.292) 10.630 3.749 ( -1.099 16.693 4.701) 17.377 3.910 ( -0.356 15.716 6.670) 17.076 3.952 ( 3.226 16.473 -8.745) 18.927 4.135 ( -3.411 16.017 -3.155) 16.677 4.251 ( 3.168 12.538 -1.618) 13.033 4.289 ( -4.938 12.538 -2.177) 13.650 4.370 ( -1.767 8.091 -3.754) 9.093 4.524 ( -3.192 0.994 -4.017) 5.226 4.565 ( -0.813 -1.112 1.151) 1.795 4.590 ( -1.898 -0.363 -3.256) 3.787 4.747 ( -6.702 1.715 -7.620) 10.292 4.787 ( -3.313 -2.819 -1.199) 4.512 4.828 ( -6.381 2.319 -5.619) 8.814 5.144 ( 2.794 -1.444 2.735) 4.168 5.198 ( 5.017 -2.830 1.856) 6.052 5.346 ( -5.086 2.772 9.199) 10.871 5.627 ( -10.531 0.265 -1.782) 10.684 5.900 ( 8.880 -4.678 3.716) 10.703 6.072 ( 7.027 -4.963 -5.746) 10.346 6.196 ( -5.183 -5.134 0.035) 7.295 6.305 ( -5.193 -5.672 -5.755) 9.606 6.469 ( 1.794 5.198 0.971) 5.584 6.481 ( 2.290 5.204 0.749) 5.734 6.654 ( 1.904 5.594 -0.458) 5.927 6.698 ( 0.285 7.361 -0.958) 7.428 6.777 ( -0.815 9.644 6.086) 11.433 6.907 ( -4.262 7.207 0.816) 8.413 7.029 ( 0.534 7.714 0.574) 7.754 7.064 ( 0.195 8.624 0.750) 8.659 7.155 ( 5.199 2.819 -0.502) 5.935 7.267 ( 2.093 4.038 -2.482) 5.181 7.343 ( 1.241 3.212 1.986) 3.975 7.373 ( -0.603 9.155 0.232) 9.178 7.458 ( 1.542 9.325 0.322) 9.457 7.498 ( 3.637 6.164 -2.608) 7.617 7.597 ( -0.085 6.476 1.095) 6.569 7.659 ( -0.788 10.915 1.450) 11.039 7.683 ( 0.096 16.751 1.771) 16.845 7.776 ( 0.200 3.542 -1.896) 4.023 7.838 ( 0.640 10.520 -1.171) 10.604 7.925 ( 1.572 0.950 2.569) 3.158 7.952 ( -2.285 5.513 -1.894) 6.262 7.969 ( 8.985 -0.451 1.651) 9.147 8.075 ( 5.329 -3.553 -1.353) 6.546 8.152 ( 5.951 -3.111 -4.294) 7.971 8.240 ( -1.281 -1.971 5.522) 6.002 8.328 ( -1.189 -5.786 -0.749) 5.954 8.533 ( 4.288 -2.969 2.150) 5.641 8.649 ( -7.878 0.201 -1.271) 7.983 8.871 ( 0.798 -7.328 -0.200) 7.374 8.972 ( -7.379 -4.959 -4.020) 9.757 9.167 ( -6.512 -7.329 -2.415) 10.097 9.198 ( -11.709 -3.445 -2.331) 12.425 9.460 ( 5.538 -13.924 5.631) 16.008 9.645 ( -0.803 -12.221 -0.685) 12.267 9.867 ( 9.326 -4.962 6.445) 12.374 10.047 ( -1.125 -12.891 -2.483) 13.177 10.130 ( -0.342 -11.396 -4.518) 12.264 10.174 ( 4.056 -13.784 -6.109) 15.613 10.435 ( -4.674 -15.835 6.468) 17.733 10.503 ( -9.459 -9.542 3.772) 13.955 ======================= Grid point 77 (30/63) ======================= q-point: (-0.50 0.15 0.25) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.145 ( -5.231 1.839 0.972) 5.630 1.145 ( 5.231 1.839 0.972) 5.630 1.243 ( -8.147 2.692 -0.361) 8.588 1.243 ( 8.147 2.692 -0.361) 8.588 1.308 ( -4.644 7.512 2.842) 9.278 1.308 ( 4.644 7.512 2.842) 9.278 1.482 ( -1.367 8.065 -2.175) 8.464 1.482 ( 1.367 8.065 -2.175) 8.464 1.576 ( -3.092 1.547 1.045) 3.612 1.576 ( 3.092 1.547 1.045) 3.612 1.610 ( -0.710 4.943 0.243) 5.000 1.610 ( 0.710 4.943 0.243) 5.000 2.226 ( -9.451 13.624 3.508) 16.949 2.226 ( 9.451 13.624 3.508) 16.949 2.654 ( -5.305 11.040 -5.876) 13.585 2.654 ( 5.305 11.040 -5.876) 13.585 2.830 ( -3.123 9.117 1.889) 9.820 2.830 ( 3.123 9.117 1.889) 9.820 3.077 ( -6.856 10.722 -8.332) 15.211 3.077 ( 6.856 10.722 -8.332) 15.211 3.457 ( -11.256 29.895 11.744) 34.035 3.457 ( 11.256 29.895 11.744) 34.035 3.695 ( -6.292 11.687 9.211) 16.156 3.695 ( 6.292 11.687 9.211) 16.156 4.011 ( -8.226 13.130 -2.011) 15.623 4.011 ( 8.226 13.130 -2.011) 15.623 4.108 ( -9.715 13.283 -3.360) 16.796 4.108 ( 9.715 13.283 -3.360) 16.796 4.328 ( -2.997 8.506 -3.211) 9.573 4.328 ( 2.997 8.506 -3.211) 9.573 4.504 ( -3.063 3.333 -8.452) 9.588 4.504 ( 3.063 3.333 -8.452) 9.588 4.608 ( -3.335 -2.627 -0.786) 4.317 4.608 ( 3.335 -2.627 -0.786) 4.317 4.752 ( -1.081 3.965 -2.809) 4.978 4.752 ( 1.081 3.965 -2.809) 4.978 5.211 ( -3.311 1.144 6.431) 7.324 5.211 ( 3.311 1.144 6.431) 7.324 5.408 ( -9.173 0.824 -0.298) 9.214 5.408 ( 9.173 0.824 -0.298) 9.214 6.068 ( -6.583 -5.736 1.930) 8.942 6.068 ( 6.583 -5.736 1.930) 8.942 6.199 ( -4.890 -5.968 -5.238) 9.326 6.199 ( 4.890 -5.968 -5.238) 9.326 6.507 ( -0.907 7.079 1.777) 7.354 6.507 ( 0.907 7.079 1.777) 7.354 6.679 ( -1.622 4.459 -2.267) 5.258 6.679 ( 1.622 4.459 -2.267) 5.258 6.805 ( -3.427 7.976 2.786) 9.118 6.805 ( 3.427 7.976 2.786) 9.118 7.054 ( -1.113 8.573 -0.464) 8.658 7.054 ( 1.113 8.573 -0.464) 8.658 7.285 ( -4.777 4.458 0.367) 6.544 7.285 ( 4.777 4.458 0.367) 6.544 7.336 ( -1.919 5.127 1.537) 5.687 7.336 ( 1.919 5.127 1.537) 5.687 7.491 ( -2.044 9.922 -0.900) 10.170 7.491 ( 2.044 9.922 -0.900) 10.170 7.650 ( -1.376 9.430 0.542) 9.545 7.650 ( 1.376 9.430 0.542) 9.545 7.730 ( -4.224 9.756 -0.075) 10.632 7.730 ( 4.224 9.756 -0.075) 10.632 7.847 ( -2.324 12.045 -3.718) 12.818 7.847 ( 2.324 12.045 -3.718) 12.818 8.056 ( -5.730 -5.850 6.422) 10.407 8.056 ( 5.730 -5.850 6.422) 10.407 8.208 ( -8.480 -3.593 2.434) 9.526 8.208 ( 8.480 -3.593 2.434) 9.526 8.269 ( -4.187 -4.883 -2.918) 7.063 8.269 ( 4.187 -4.883 -2.918) 7.063 8.548 ( -3.666 -3.376 -1.389) 5.173 8.548 ( 3.666 -3.376 -1.389) 5.173 8.899 ( -3.478 -3.060 0.638) 4.677 8.899 ( 3.478 -3.060 0.638) 4.677 9.045 ( -3.231 -4.448 -3.745) 6.652 9.045 ( 3.231 -4.448 -3.745) 6.652 9.574 ( -4.751 -11.740 2.009) 12.823 9.574 ( 4.751 -11.740 2.009) 12.823 10.004 ( -3.293 -9.006 -0.696) 9.614 10.004 ( 3.293 -9.006 -0.696) 9.614 10.220 ( -5.979 -11.657 2.426) 13.323 10.220 ( 5.979 -11.657 2.426) 13.323 10.338 ( -1.228 -13.848 -0.241) 13.904 10.338 ( 1.228 -13.848 -0.241) 13.904 ======================= Grid point 80 (31/63) ======================= q-point: ( 0.00 0.23 0.25) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.847 ( 0.000 -1.467 1.232) 1.915 0.908 ( 0.000 -3.710 -1.265) 3.919 1.322 ( 0.000 1.355 3.714) 3.953 1.373 ( 0.000 1.795 1.547) 2.369 1.431 ( 0.000 -1.193 -2.348) 2.634 1.448 ( 0.000 0.809 0.483) 0.942 1.476 ( 0.000 0.300 -1.867) 1.891 1.537 ( 0.000 -5.189 -3.048) 6.018 1.740 ( 0.000 13.602 0.170) 13.603 1.754 ( 0.000 12.812 -0.522) 12.822 1.790 ( 0.000 11.372 1.662) 11.493 1.850 ( 0.000 11.761 -1.045) 11.807 2.365 ( 0.000 23.139 4.520) 23.576 2.634 ( 0.000 17.092 -7.826) 18.798 2.847 ( 0.000 14.250 -1.080) 14.290 2.955 ( 0.000 12.391 -8.206) 14.862 3.079 ( 0.000 12.258 0.666) 12.277 3.088 ( 0.000 11.355 -1.261) 11.425 3.307 ( 0.000 9.563 2.364) 9.851 3.525 ( 0.000 3.814 12.460) 13.030 3.555 ( 0.000 8.521 -11.380) 14.217 3.683 ( 0.000 0.735 0.386) 0.830 3.937 ( 0.000 39.389 13.286) 41.569 4.138 ( 0.000 10.362 4.676) 11.368 4.183 ( 0.000 -2.058 8.857) 9.093 4.211 ( 0.000 9.931 8.167) 12.858 4.253 ( 0.000 10.890 1.097) 10.945 4.433 ( 0.000 -0.068 3.207) 3.208 4.490 ( 0.000 -1.671 -0.615) 1.781 4.612 ( 0.000 5.012 -4.249) 6.571 4.644 ( 0.000 -0.660 -7.861) 7.889 4.707 ( 0.000 11.508 -4.755) 12.452 4.735 ( 0.000 10.765 -0.039) 10.765 4.772 ( 0.000 3.215 -0.876) 3.332 4.843 ( 0.000 13.827 1.967) 13.966 4.959 ( 0.000 -6.244 2.644) 6.781 5.182 ( 0.000 16.641 -3.287) 16.963 5.187 ( 0.000 6.935 -10.139) 12.284 5.627 ( 0.000 18.521 -2.431) 18.679 5.695 ( 0.000 -2.405 -7.880) 8.239 5.917 ( 0.000 6.585 0.567) 6.609 5.920 ( 0.000 6.002 0.466) 6.020 6.160 ( 0.000 -6.924 -0.537) 6.945 6.246 ( 0.000 -7.187 -5.521) 9.062 6.528 ( 0.000 4.855 0.707) 4.906 6.540 ( 0.000 3.820 -0.162) 3.824 6.695 ( 0.000 3.475 2.289) 4.161 6.803 ( 0.000 3.089 -2.503) 3.976 7.021 ( 0.000 8.523 5.268) 10.019 7.042 ( 0.000 3.188 4.620) 5.613 7.154 ( 0.000 3.507 0.047) 3.507 7.184 ( 0.000 2.026 -2.291) 3.058 7.237 ( 0.000 6.913 5.043) 8.557 7.310 ( 0.000 5.725 3.251) 6.584 7.404 ( 0.000 5.717 -0.385) 5.730 7.405 ( 0.000 1.969 -0.490) 2.029 7.534 ( 0.000 1.929 0.250) 1.945 7.544 ( 0.000 -3.060 1.075) 3.243 7.678 ( 0.000 -0.226 0.412) 0.470 7.727 ( 0.000 -9.952 1.133) 10.016 7.729 ( 0.000 -4.313 0.762) 4.380 7.814 ( 0.000 6.012 -3.271) 6.845 7.823 ( 0.000 -8.467 1.230) 8.556 7.829 ( 0.000 -2.700 -0.313) 2.718 7.998 ( 0.000 1.241 -0.358) 1.292 8.005 ( 0.000 6.692 0.528) 6.713 8.132 ( 0.000 -3.683 0.963) 3.807 8.172 ( 0.000 1.852 1.236) 2.227 8.176 ( 0.000 6.464 -2.941) 7.102 8.337 ( 0.000 7.284 -2.899) 7.840 8.493 ( 0.000 2.897 5.750) 6.438 8.703 ( 0.000 -3.515 -1.457) 3.805 8.771 ( 0.000 -6.102 1.352) 6.250 8.862 ( 0.000 -10.093 -3.541) 10.696 9.053 ( 0.000 -7.604 4.459) 8.815 9.121 ( 0.000 -9.134 2.014) 9.353 9.329 ( 0.000 -3.111 -8.210) 8.779 9.408 ( 0.000 -3.393 -11.247) 11.748 9.609 ( 0.000 -6.936 7.031) 9.876 9.832 ( 0.000 -15.565 -2.879) 15.829 9.840 ( 0.000 -11.315 0.132) 11.316 9.901 ( 0.000 -9.590 -3.987) 10.386 10.206 ( 0.000 -11.961 10.277) 15.770 10.413 ( 0.000 -9.860 -0.216) 9.863 ======================= Grid point 81 (32/63) ======================= q-point: ( 0.25 0.23 0.25) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.976 ( 10.208 -2.161 0.213) 10.436 0.994 ( 7.064 -3.238 -0.295) 7.776 1.295 ( -4.614 -0.722 2.880) 5.487 1.352 ( 0.946 3.347 2.318) 4.180 1.388 ( -4.735 -1.819 -2.038) 5.467 1.437 ( -1.118 0.386 0.665) 1.357 1.483 ( 0.475 0.338 -1.298) 1.423 1.522 ( -0.938 -3.313 -3.396) 4.836 1.725 ( -0.477 11.751 0.231) 11.763 1.748 ( -0.531 11.198 -0.772) 11.237 1.813 ( 1.366 12.550 1.311) 12.692 1.850 ( -0.182 12.357 -0.415) 12.366 2.420 ( 4.871 20.516 3.826) 21.430 2.652 ( 0.013 16.565 -6.837) 17.920 2.813 ( -1.418 13.832 2.191) 14.076 2.975 ( 1.111 13.800 -7.702) 15.843 3.071 ( 0.407 12.951 -1.816) 13.084 3.119 ( 0.980 9.123 -2.933) 9.633 3.163 ( -8.684 9.581 3.244) 13.331 3.428 ( -8.336 5.460 -10.079) 14.173 3.638 ( 7.063 4.704 9.772) 12.942 3.779 ( 7.989 2.448 0.266) 8.360 4.002 ( 4.191 31.339 10.470) 33.306 4.067 ( -5.324 9.650 12.572) 16.718 4.181 ( -0.894 -2.036 0.426) 2.264 4.240 ( 1.311 10.135 4.672) 11.237 4.273 ( 1.914 11.466 4.296) 12.393 4.415 ( -1.701 4.299 3.337) 5.702 4.494 ( -0.181 -1.007 0.533) 1.154 4.577 ( -3.206 6.655 -3.426) 8.143 4.616 ( -4.282 9.716 -2.177) 10.839 4.626 ( -5.209 2.100 2.516) 6.154 4.662 ( -2.298 10.798 -2.551) 11.331 4.785 ( 2.534 2.768 -1.860) 4.188 4.828 ( -0.096 10.330 -1.871) 10.499 4.956 ( -5.534 9.503 -1.004) 11.043 5.191 ( 9.128 6.186 -4.638) 11.962 5.334 ( 5.602 13.416 -10.259) 17.794 5.565 ( -4.470 16.562 -3.691) 17.548 5.643 ( -5.431 1.456 -7.105) 9.061 5.921 ( 3.716 7.087 2.361) 8.343 6.018 ( 3.874 0.936 -2.102) 4.506 6.099 ( -3.536 -3.902 1.090) 5.378 6.191 ( -4.017 -4.312 -3.000) 6.613 6.565 ( 3.269 3.909 0.388) 5.111 6.567 ( 3.052 4.208 0.093) 5.199 6.748 ( 2.052 3.460 -0.025) 4.023 6.800 ( -1.530 2.478 -2.977) 4.165 6.984 ( -2.535 8.955 6.083) 11.118 7.029 ( -3.855 2.805 5.215) 7.066 7.139 ( 3.706 2.755 1.747) 4.937 7.205 ( 1.533 3.382 -2.933) 4.732 7.251 ( 0.269 7.423 1.060) 7.503 7.299 ( -0.827 1.254 0.849) 1.725 7.392 ( 0.764 1.308 4.240) 4.502 7.479 ( -2.611 -2.171 3.379) 4.791 7.525 ( 5.238 3.255 -1.680) 6.392 7.602 ( 4.420 1.358 -1.027) 4.737 7.671 ( 0.266 -1.949 -0.764) 2.110 7.712 ( -3.027 -2.026 -1.040) 3.788 7.776 ( 1.361 -9.390 0.882) 9.529 7.783 ( 1.949 -7.301 2.659) 8.011 7.823 ( 1.850 -6.839 2.647) 7.563 7.901 ( 1.779 -1.960 -2.352) 3.541 7.985 ( 2.979 6.210 0.887) 6.944 8.023 ( 0.181 4.668 -1.083) 4.795 8.135 ( -2.437 2.286 -0.305) 3.356 8.158 ( -0.289 7.242 -1.407) 7.383 8.221 ( 3.605 -2.941 0.926) 4.744 8.344 ( 0.095 7.481 0.256) 7.486 8.477 ( -1.245 -1.515 1.772) 2.643 8.630 ( -8.337 -3.813 0.618) 9.189 8.753 ( 4.072 -2.279 -2.653) 5.368 8.877 ( -0.914 -4.900 -6.064) 7.850 9.028 ( -2.497 -4.609 1.063) 5.348 9.094 ( -4.059 -7.647 1.189) 8.739 9.260 ( 0.601 -2.657 -1.596) 3.157 9.424 ( -1.746 -8.727 -5.283) 10.350 9.716 ( 5.503 -10.475 0.433) 11.841 9.802 ( -2.379 -13.178 0.463) 13.400 9.872 ( 4.272 -10.577 0.320) 11.411 9.935 ( 3.923 -7.847 -2.216) 9.049 10.135 ( -5.410 -12.697 8.442) 16.179 10.336 ( -7.053 -7.944 -1.028) 10.673 ======================= Grid point 82 (33/63) ======================= q-point: (-0.50 0.23 0.25) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.159 ( -6.934 -1.634 1.343) 7.250 1.159 ( 6.934 -1.634 1.343) 7.250 1.215 ( -9.649 -2.915 -0.909) 10.120 1.215 ( 9.649 -2.915 -0.909) 10.120 1.399 ( -2.105 2.161 1.720) 3.473 1.399 ( 2.105 2.161 1.720) 3.473 1.499 ( -1.078 -1.340 -2.261) 2.841 1.499 ( 1.078 -1.340 -2.261) 2.841 1.732 ( -0.856 10.383 -0.321) 10.423 1.732 ( 0.856 10.383 -0.321) 10.423 1.838 ( -0.925 12.780 0.512) 12.823 1.838 ( 0.925 12.780 0.512) 12.823 2.557 ( -7.067 17.863 1.139) 19.243 2.557 ( 7.067 17.863 1.139) 19.243 2.888 ( -7.409 12.065 -0.646) 14.173 2.888 ( 7.409 12.065 -0.646) 14.173 3.074 ( -1.719 13.587 -1.473) 13.775 3.074 ( 1.719 13.587 -1.473) 13.775 3.226 ( -8.494 5.628 -10.417) 14.572 3.226 ( 8.494 5.628 -10.417) 14.572 3.828 ( -8.665 4.325 11.178) 14.790 3.828 ( 8.665 4.325 11.178) 14.790 4.020 ( -7.434 6.086 2.656) 9.968 4.020 ( 7.434 6.086 2.656) 9.968 4.209 ( -4.091 18.784 4.819) 19.819 4.209 ( 4.091 18.784 4.819) 19.819 4.338 ( -4.537 4.510 4.008) 7.549 4.338 ( 4.537 4.510 4.008) 7.549 4.486 ( -1.675 2.157 1.542) 3.137 4.486 ( 1.675 2.157 1.542) 3.137 4.569 ( -1.959 7.775 -0.751) 8.053 4.569 ( 1.959 7.775 -0.751) 8.053 4.738 ( -6.116 14.703 -2.357) 16.098 4.738 ( 6.116 14.703 -2.357) 16.098 4.862 ( -3.342 5.349 -0.833) 6.362 4.862 ( 3.342 5.349 -0.833) 6.362 5.379 ( -4.964 12.099 -9.169) 15.972 5.379 ( 4.964 12.099 -9.169) 15.972 5.515 ( -3.675 9.055 -5.443) 11.186 5.515 ( 3.675 9.055 -5.443) 11.186 6.005 ( -3.258 0.352 0.560) 3.324 6.005 ( 3.258 0.352 0.560) 3.324 6.113 ( -3.041 -0.658 -0.492) 3.150 6.113 ( 3.041 -0.658 -0.492) 3.150 6.631 ( -0.101 5.059 0.837) 5.128 6.631 ( 0.101 5.059 0.837) 5.128 6.746 ( -0.789 2.863 -2.446) 3.848 6.746 ( 0.789 2.863 -2.446) 3.848 6.962 ( -1.391 5.471 5.455) 7.850 6.962 ( 1.391 5.471 5.455) 7.850 7.208 ( -1.592 6.374 -2.396) 6.993 7.208 ( 1.592 6.374 -2.396) 6.993 7.296 ( -2.423 -3.735 2.404) 5.060 7.296 ( 2.423 -3.735 2.404) 5.060 7.399 ( -1.963 1.438 3.764) 4.482 7.399 ( 1.963 1.438 3.764) 4.482 7.630 ( -1.824 1.292 -0.460) 2.282 7.630 ( 1.824 1.292 -0.460) 2.282 7.671 ( -0.865 -2.949 0.092) 3.075 7.671 ( 0.865 -2.949 0.092) 3.075 7.826 ( -0.572 -6.539 3.254) 7.327 7.826 ( 0.572 -6.539 3.254) 7.327 7.866 ( -4.650 -6.673 -2.109) 8.402 7.866 ( 4.650 -6.673 -2.109) 8.402 8.053 ( -3.367 2.578 -1.820) 4.615 8.053 ( 3.367 2.578 -1.820) 4.615 8.119 ( -4.538 5.934 0.612) 7.495 8.119 ( 4.538 5.934 0.612) 7.495 8.293 ( -3.907 2.126 3.402) 5.600 8.293 ( 3.907 2.126 3.402) 5.600 8.493 ( -3.932 -2.052 -2.708) 5.196 8.493 ( 3.932 -2.052 -2.708) 5.196 8.845 ( -3.157 -2.302 -4.935) 6.295 8.845 ( 3.157 -2.302 -4.935) 6.295 8.997 ( -2.116 -0.711 -0.608) 2.314 8.997 ( 2.116 -0.711 -0.608) 2.314 9.344 ( -4.951 -8.881 -0.162) 10.169 9.344 ( 4.951 -8.881 -0.162) 10.169 9.762 ( -1.098 -13.104 0.802) 13.175 9.762 ( 1.098 -13.104 0.802) 13.175 9.991 ( -5.082 -11.445 4.554) 13.325 9.991 ( 5.082 -11.445 4.554) 13.325 10.133 ( -10.208 -6.190 -2.182) 12.136 10.133 ( 10.208 -6.190 -2.182) 12.136 ======================= Grid point 85 (34/63) ======================= q-point: ( 0.00 0.31 0.25) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.794 ( 0.000 -3.258 0.624) 3.317 0.823 ( 0.000 -4.325 -0.636) 4.371 1.282 ( 0.000 -2.793 3.163) 4.220 1.387 ( 0.000 -3.142 0.197) 3.148 1.421 ( 0.000 1.169 -0.605) 1.316 1.422 ( 0.000 -3.942 -2.535) 4.687 1.457 ( 0.000 -0.069 0.393) 0.399 1.491 ( 0.000 -0.356 -0.914) 0.981 1.981 ( 0.000 9.095 1.189) 9.172 1.999 ( 0.000 11.344 0.061) 11.344 2.029 ( 0.000 11.235 0.316) 11.239 2.069 ( 0.000 9.222 -1.184) 9.298 2.833 ( 0.000 21.498 3.703) 21.814 2.992 ( 0.000 17.186 -3.110) 17.465 3.154 ( 0.000 8.085 -6.693) 10.496 3.163 ( 0.000 16.241 -4.346) 16.812 3.370 ( 0.000 15.311 0.646) 15.325 3.409 ( 0.000 18.329 -1.229) 18.370 3.474 ( 0.000 7.122 2.074) 7.418 3.584 ( 0.000 1.987 11.338) 11.511 3.669 ( 0.000 3.010 -9.737) 10.192 3.690 ( 0.000 0.960 2.152) 2.356 4.079 ( 0.000 -5.889 6.201) 8.551 4.172 ( 0.000 -2.698 3.488) 4.410 4.208 ( 0.000 -7.918 0.520) 7.935 4.298 ( 0.000 -1.316 7.927) 8.035 4.451 ( 0.000 -1.260 -0.201) 1.276 4.457 ( 0.000 -1.001 -0.625) 1.180 4.557 ( 0.000 1.279 3.796) 4.005 4.594 ( 0.000 -4.234 -2.940) 5.155 4.666 ( 0.000 -5.634 -2.385) 6.118 4.835 ( 0.000 15.461 0.678) 15.476 4.850 ( 0.000 10.902 -3.826) 11.554 4.915 ( 0.000 7.602 0.953) 7.662 5.078 ( 0.000 7.334 2.660) 7.801 5.114 ( 0.000 13.719 1.106) 13.764 5.392 ( 0.000 12.883 -4.727) 13.723 5.483 ( 0.000 6.242 -10.510) 12.224 5.811 ( 0.000 16.180 3.046) 16.464 5.902 ( 0.000 3.281 -5.197) 6.146 5.905 ( 0.000 -15.252 0.963) 15.282 5.983 ( 0.000 -6.922 -2.612) 7.399 6.204 ( 0.000 15.500 -2.427) 15.688 6.254 ( 0.000 14.298 -0.851) 14.323 6.622 ( 0.000 4.277 0.522) 4.309 6.648 ( 0.000 6.634 0.755) 6.677 6.767 ( 0.000 4.354 3.280) 5.451 6.843 ( 0.000 2.282 0.195) 2.290 7.020 ( 0.000 -5.581 6.172) 8.321 7.128 ( 0.000 2.413 0.509) 2.466 7.200 ( 0.000 1.941 -0.667) 2.052 7.228 ( 0.000 3.342 -1.682) 3.741 7.290 ( 0.000 -11.872 5.205) 12.963 7.290 ( 0.000 -1.496 4.049) 4.316 7.418 ( 0.000 1.129 3.461) 3.640 7.473 ( 0.000 5.411 1.985) 5.764 7.567 ( 0.000 5.175 -3.357) 6.168 7.600 ( 0.000 2.815 -2.247) 3.602 7.616 ( 0.000 2.745 -0.573) 2.804 7.645 ( 0.000 -1.209 -0.329) 1.253 7.678 ( 0.000 -8.086 -3.268) 8.721 7.689 ( 0.000 2.235 -0.461) 2.282 7.768 ( 0.000 0.655 0.851) 1.074 7.875 ( 0.000 0.412 -3.750) 3.772 7.941 ( 0.000 -2.784 3.838) 4.742 8.034 ( 0.000 -1.309 -1.345) 1.877 8.135 ( 0.000 1.322 3.321) 3.574 8.202 ( 0.000 1.589 5.194) 5.431 8.304 ( 0.000 2.921 -6.276) 6.922 8.450 ( 0.000 5.103 -5.568) 7.553 8.543 ( 0.000 -6.535 2.665) 7.057 8.612 ( 0.000 4.093 6.570) 7.741 8.668 ( 0.000 -1.238 -2.739) 3.006 8.800 ( 0.000 -0.155 -2.923) 2.927 8.957 ( 0.000 -3.899 2.786) 4.792 8.963 ( 0.000 -6.004 0.490) 6.024 9.247 ( 0.000 -5.166 -6.050) 7.956 9.325 ( 0.000 -6.954 -7.847) 10.486 9.474 ( 0.000 -6.588 -1.705) 6.805 9.508 ( 0.000 -15.323 -1.147) 15.365 9.654 ( 0.000 -6.309 1.604) 6.510 9.722 ( 0.000 -7.682 -1.879) 7.909 9.994 ( 0.000 -9.204 10.500) 13.964 10.185 ( 0.000 -12.456 0.336) 12.460 ======================= Grid point 86 (35/63) ======================= q-point: ( 0.25 0.31 0.25) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.890 ( 7.989 -4.676 0.972) 9.308 0.940 ( 9.105 -2.762 -1.373) 9.613 1.247 ( -3.853 -3.264 3.256) 6.008 1.329 ( -5.101 -2.248 -0.370) 5.587 1.402 ( -0.464 0.606 -0.430) 0.876 1.432 ( 0.018 -2.296 -1.385) 2.682 1.453 ( -0.074 -1.628 -0.080) 1.631 1.486 ( -0.529 -0.501 -0.895) 1.153 1.961 ( -0.994 10.139 -0.041) 10.188 1.975 ( -1.364 11.010 -0.336) 11.099 2.057 ( 1.548 10.734 0.882) 10.881 2.082 ( 0.600 9.794 -0.195) 9.814 2.845 ( 1.963 19.880 2.822) 20.175 3.008 ( 0.401 17.311 -4.309) 17.844 3.122 ( -2.569 15.932 -0.463) 16.145 3.186 ( 3.006 7.724 -7.291) 11.039 3.316 ( -9.707 9.697 0.725) 13.740 3.396 ( 1.550 15.980 0.075) 16.055 3.417 ( -0.412 16.345 0.019) 16.350 3.502 ( -7.660 3.023 -6.726) 10.633 3.696 ( 4.784 1.292 8.946) 10.227 3.802 ( 7.804 0.492 1.309) 7.928 4.038 ( -3.923 -3.837 9.120) 10.644 4.115 ( -4.656 -4.729 1.887) 6.900 4.214 ( 0.338 -5.720 4.175) 7.090 4.337 ( -0.972 -1.166 4.608) 4.851 4.372 ( -3.707 -5.962 1.726) 7.230 4.446 ( -0.871 -1.204 -0.019) 1.486 4.482 ( 2.645 -0.267 -0.375) 2.685 4.655 ( -0.348 -3.864 -1.041) 4.017 4.739 ( 0.079 -4.480 -3.874) 5.923 4.832 ( 2.670 17.555 -3.436) 18.086 4.905 ( 2.134 12.139 -3.516) 12.817 4.933 ( 0.758 8.517 -2.078) 8.800 5.060 ( 0.364 12.814 4.085) 13.454 5.122 ( 1.010 10.944 3.036) 11.402 5.403 ( 3.576 12.924 -2.215) 13.591 5.546 ( 4.204 4.107 -9.883) 11.499 5.727 ( -7.050 -3.956 -1.299) 8.188 5.763 ( -4.885 3.931 -1.124) 6.371 6.055 ( 5.546 5.713 -0.620) 7.987 6.067 ( 4.447 4.475 -1.082) 6.401 6.229 ( 2.077 14.384 -2.091) 14.683 6.263 ( 0.350 13.376 -0.726) 13.400 6.636 ( 3.610 2.346 0.335) 4.318 6.667 ( 1.815 5.851 0.532) 6.149 6.794 ( 0.420 2.190 1.731) 2.823 6.830 ( -0.587 1.562 0.802) 1.851 6.981 ( -3.149 -5.222 6.305) 8.772 7.099 ( -4.033 0.181 1.162) 4.201 7.163 ( -0.822 -2.056 0.948) 2.409 7.210 ( -2.782 -4.431 3.223) 6.144 7.280 ( -1.395 -4.558 1.588) 5.024 7.299 ( 1.061 2.448 1.448) 3.036 7.406 ( -0.593 0.462 4.385) 4.449 7.486 ( -0.540 6.040 -2.778) 6.670 7.570 ( 0.261 2.329 -3.331) 4.072 7.597 ( -0.615 -0.259 -0.306) 0.734 7.613 ( -0.911 0.528 -1.758) 2.049 7.634 ( -0.812 -1.143 0.968) 1.704 7.657 ( 2.880 -0.724 -1.304) 3.244 7.717 ( -0.632 -2.367 1.736) 3.002 7.727 ( 1.816 -0.600 0.371) 1.948 7.865 ( -0.607 -2.079 -3.673) 4.264 8.045 ( 3.392 0.030 0.391) 3.415 8.077 ( 2.114 1.892 -0.850) 2.962 8.146 ( 2.152 -1.267 2.270) 3.375 8.203 ( 1.621 1.257 6.253) 6.581 8.277 ( -1.996 2.346 -4.726) 5.641 8.438 ( -1.305 1.548 -0.205) 2.035 8.489 ( -4.024 1.461 0.209) 4.287 8.551 ( -4.768 -2.714 1.479) 5.682 8.737 ( 5.467 1.178 -4.203) 6.996 8.814 ( 1.196 -0.779 -3.618) 3.890 8.941 ( -1.489 -5.063 0.786) 5.335 8.985 ( 1.040 -2.869 0.133) 3.055 9.222 ( -1.495 -3.859 -4.265) 5.943 9.287 ( -2.686 -5.156 -4.000) 7.057 9.488 ( 0.528 -11.047 -1.938) 11.228 9.508 ( -0.286 -13.919 -0.946) 13.954 9.681 ( 2.724 -7.566 3.117) 8.624 9.807 ( 7.043 -6.834 -2.509) 10.129 9.922 ( -5.241 -8.075 11.102) 14.694 10.145 ( -4.109 -10.750 -1.008) 11.553 ======================= Grid point 87 (36/63) ======================= q-point: (-0.50 0.31 0.25) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.071 ( -5.501 -4.863 -0.024) 7.342 1.071 ( 5.501 -4.863 -0.024) 7.342 1.184 ( -5.993 -1.353 0.700) 6.183 1.184 ( 5.993 -1.353 0.700) 6.183 1.413 ( -1.217 -0.531 0.413) 1.391 1.413 ( 1.217 -0.531 0.413) 1.391 1.468 ( -1.051 -1.638 -1.217) 2.295 1.468 ( 1.051 -1.638 -1.217) 2.295 1.954 ( -0.419 10.718 -0.681) 10.748 1.954 ( 0.419 10.718 -0.681) 10.748 2.082 ( -0.630 10.506 0.792) 10.555 2.082 ( 0.630 10.506 0.792) 10.555 2.935 ( -5.777 18.090 0.458) 18.996 2.935 ( 5.777 18.090 0.458) 18.996 3.148 ( -5.139 12.744 0.113) 13.742 3.148 ( 5.139 12.744 0.113) 13.742 3.295 ( -7.124 6.682 -9.512) 13.633 3.295 ( 7.124 6.682 -9.512) 13.633 3.427 ( -0.892 15.518 -0.240) 15.546 3.427 ( 0.892 15.518 -0.240) 15.546 3.856 ( -8.657 -0.681 12.249) 15.015 3.856 ( 8.657 -0.681 12.249) 15.015 4.001 ( -7.424 -2.621 1.704) 8.056 4.001 ( 7.424 -2.621 1.704) 8.056 4.236 ( -3.304 -7.334 2.858) 8.536 4.236 ( 3.304 -7.334 2.858) 8.536 4.412 ( -2.176 -1.708 0.572) 2.825 4.412 ( 2.176 -1.708 0.572) 2.825 4.579 ( -5.846 3.073 0.884) 6.663 4.579 ( 5.846 3.073 0.884) 6.663 4.794 ( -5.119 -4.753 -7.103) 9.962 4.794 ( 5.119 -4.753 -7.103) 9.962 4.929 ( -1.043 17.314 -1.761) 17.435 4.929 ( 1.043 17.314 -1.761) 17.435 5.118 ( -2.240 15.493 3.401) 16.019 5.118 ( 2.240 15.493 3.401) 16.019 5.542 ( -7.218 4.231 -1.299) 8.467 5.542 ( 7.218 4.231 -1.299) 8.467 5.665 ( -4.215 2.102 -5.529) 7.263 5.665 ( 4.215 2.102 -5.529) 7.263 6.109 ( -0.454 10.226 -0.348) 10.242 6.109 ( 0.454 10.226 -0.348) 10.242 6.263 ( -0.618 13.319 -1.157) 13.383 6.263 ( 0.618 13.319 -1.157) 13.383 6.728 ( -3.115 4.388 0.793) 5.439 6.728 ( 3.115 4.388 0.793) 5.439 6.797 ( -5.164 1.851 -0.268) 5.493 6.797 ( 5.164 1.851 -0.268) 5.493 6.955 ( -4.076 -6.477 5.620) 9.494 6.955 ( 4.076 -6.477 5.620) 9.494 7.183 ( -2.227 -5.258 -0.323) 5.719 7.183 ( 2.227 -5.258 -0.323) 5.719 7.273 ( -2.308 -0.692 4.347) 4.970 7.273 ( 2.308 -0.692 4.347) 4.970 7.436 ( -2.643 5.564 -1.281) 6.292 7.436 ( 2.643 5.564 -1.281) 6.292 7.578 ( -0.794 -2.594 -0.930) 2.867 7.578 ( 0.794 -2.594 -0.930) 2.867 7.618 ( -0.683 0.213 0.572) 0.916 7.618 ( 0.683 0.213 0.572) 0.916 7.720 ( -1.458 -2.130 0.094) 2.583 7.720 ( 1.458 -2.130 0.094) 2.583 7.806 ( -4.355 -1.490 -1.973) 5.008 7.806 ( 4.355 -1.490 -1.973) 5.008 8.076 ( -0.289 0.503 0.460) 0.741 8.076 ( 0.289 0.503 0.460) 0.741 8.214 ( -3.013 1.166 -1.078) 3.406 8.214 ( 3.013 1.166 -1.078) 3.406 8.320 ( -6.949 0.409 3.706) 7.886 8.320 ( 6.949 0.409 3.706) 7.886 8.477 ( -1.982 0.614 -1.349) 2.475 8.477 ( 1.982 0.614 -1.349) 2.475 8.823 ( -1.662 -0.096 -4.920) 5.194 8.823 ( 1.662 -0.096 -4.920) 5.194 8.953 ( -3.105 -3.487 -2.143) 5.137 8.953 ( 3.105 -3.487 -2.143) 5.137 9.229 ( -2.207 -3.630 -1.445) 4.487 9.229 ( 2.207 -3.630 -1.445) 4.487 9.497 ( -0.487 -12.346 -0.561) 12.368 9.497 ( 0.487 -12.346 -0.561) 12.368 9.777 ( -5.846 -8.960 7.348) 12.979 9.777 ( 5.846 -8.960 7.348) 12.979 10.005 ( -8.384 -7.240 -1.887) 11.237 10.005 ( 8.384 -7.240 -1.887) 11.237 ======================= Grid point 90 (37/63) ======================= q-point: ( 0.00 0.38 0.25) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.726 ( 0.000 -3.022 0.208) 3.029 0.738 ( 0.000 -3.656 -0.293) 3.668 1.230 ( 0.000 -1.993 1.889) 2.746 1.304 ( 0.000 -4.108 -1.025) 4.234 1.370 ( 0.000 -1.488 0.672) 1.632 1.419 ( 0.000 -1.100 -1.073) 1.536 1.447 ( 0.000 -0.671 0.454) 0.810 1.475 ( 0.000 -1.169 -0.722) 1.374 2.141 ( 0.000 6.522 2.122) 6.858 2.202 ( 0.000 8.203 -0.476) 8.217 2.222 ( 0.000 5.387 -0.499) 5.410 2.231 ( 0.000 7.913 -0.472) 7.927 3.236 ( 0.000 16.949 4.926) 17.650 3.324 ( 0.000 9.254 -3.748) 9.984 3.330 ( 0.000 14.985 -2.573) 15.204 3.500 ( 0.000 14.928 -5.887) 16.047 3.584 ( 0.000 3.780 2.272) 4.410 3.613 ( 0.000 1.149 7.229) 7.320 3.634 ( 0.000 6.062 -0.618) 6.094 3.705 ( 0.000 3.328 -0.994) 3.473 3.794 ( 0.000 13.377 -2.289) 13.572 3.794 ( 0.000 13.050 -2.062) 13.212 3.956 ( 0.000 -5.394 4.489) 7.018 4.049 ( 0.000 -5.033 -0.767) 5.091 4.159 ( 0.000 3.695 -0.872) 3.796 4.168 ( 0.000 -10.732 -0.599) 10.749 4.312 ( 0.000 -13.467 8.435) 15.890 4.409 ( 0.000 -6.462 -0.127) 6.463 4.461 ( 0.000 0.985 -0.655) 1.184 4.493 ( 0.000 -1.259 0.991) 1.602 4.524 ( 0.000 -6.182 0.176) 6.184 4.823 ( 0.000 -13.544 -9.713) 16.667 4.903 ( 0.000 -3.246 0.733) 3.327 5.081 ( 0.000 -3.088 -6.921) 7.578 5.313 ( 0.000 10.403 4.224) 11.228 5.454 ( 0.000 -18.408 4.368) 18.919 5.456 ( 0.000 19.277 -0.790) 19.293 5.577 ( 0.000 -9.207 -0.818) 9.244 5.747 ( 0.000 13.531 0.269) 13.534 5.779 ( 0.000 4.233 -1.845) 4.617 5.931 ( 0.000 0.713 4.002) 4.065 6.032 ( 0.000 3.158 -0.221) 3.165 6.459 ( 0.000 4.990 -2.723) 5.684 6.477 ( 0.000 2.198 -3.261) 3.932 6.717 ( 0.000 4.872 3.335) 5.904 6.784 ( 0.000 5.322 1.649) 5.571 6.894 ( 0.000 2.638 2.140) 3.397 6.895 ( 0.000 7.988 0.473) 8.002 7.013 ( 0.000 7.780 1.649) 7.953 7.094 ( 0.000 -5.079 3.479) 6.156 7.209 ( 0.000 7.464 -4.909) 8.933 7.248 ( 0.000 -0.875 3.378) 3.490 7.292 ( 0.000 -0.387 -5.131) 5.146 7.303 ( 0.000 4.831 0.230) 4.836 7.429 ( 0.000 2.976 5.954) 6.656 7.513 ( 0.000 -0.297 -2.854) 2.869 7.600 ( 0.000 -0.449 -3.873) 3.899 7.631 ( 0.000 0.551 1.745) 1.830 7.645 ( 0.000 5.225 -2.335) 5.723 7.666 ( 0.000 2.286 4.164) 4.750 7.725 ( 0.000 3.599 -0.970) 3.728 7.771 ( 0.000 3.028 1.057) 3.207 7.831 ( 0.000 5.392 -0.038) 5.392 7.917 ( 0.000 3.546 -2.661) 4.434 7.933 ( 0.000 3.366 3.814) 5.087 8.010 ( 0.000 0.412 1.246) 1.312 8.151 ( 0.000 0.783 4.828) 4.891 8.254 ( 0.000 3.603 4.593) 5.838 8.306 ( 0.000 -2.404 -4.894) 5.453 8.463 ( 0.000 -2.350 -1.122) 2.604 8.535 ( 0.000 1.094 -3.927) 4.076 8.596 ( 0.000 1.917 -7.771) 8.004 8.768 ( 0.000 -4.589 -1.644) 4.874 8.769 ( 0.000 4.248 -1.812) 4.618 8.874 ( 0.000 -2.050 1.502) 2.541 8.877 ( 0.000 -2.097 2.398) 3.186 9.097 ( 0.000 -14.199 -1.281) 14.256 9.135 ( 0.000 -5.074 -1.909) 5.421 9.210 ( 0.000 -12.807 2.218) 12.998 9.308 ( 0.000 -9.599 -5.519) 11.072 9.571 ( 0.000 -2.611 0.034) 2.611 9.596 ( 0.000 -4.474 -0.736) 4.535 9.805 ( 0.000 -9.109 7.214) 11.620 9.909 ( 0.000 -13.542 1.574) 13.633 ======================= Grid point 91 (38/63) ======================= q-point: ( 0.25 0.38 0.25) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.810 ( 8.002 -2.673 1.204) 8.522 0.878 ( 9.868 -3.030 -1.863) 10.490 1.187 ( -4.231 -2.144 2.638) 5.427 1.275 ( -3.716 -3.053 -0.931) 4.899 1.375 ( 0.725 -2.234 -0.326) 2.371 1.396 ( -0.852 -1.091 -0.765) 1.582 1.431 ( -1.361 -1.013 0.704) 1.836 1.465 ( -1.073 -1.517 -0.757) 2.006 2.144 ( 0.438 7.707 1.069) 7.794 2.185 ( -1.159 8.768 -0.873) 8.887 2.239 ( 1.469 6.308 0.359) 6.486 2.253 ( 1.100 6.926 0.263) 7.018 3.220 ( -0.068 16.005 2.785) 16.246 3.325 ( -0.234 10.270 -4.749) 11.318 3.359 ( 1.808 11.863 -1.741) 12.125 3.464 ( -4.331 16.322 -1.980) 17.003 3.491 ( -4.609 8.074 -0.278) 9.301 3.560 ( -4.989 3.856 -0.990) 6.382 3.685 ( 4.142 3.535 4.996) 7.390 3.738 ( 1.557 6.220 1.056) 6.498 3.765 ( 0.432 11.952 -2.218) 12.164 3.833 ( 2.670 7.007 1.380) 7.624 3.964 ( -2.218 -3.357 8.562) 9.460 4.025 ( -0.024 -2.024 0.015) 2.025 4.090 ( -5.426 -5.032 -1.943) 7.651 4.176 ( -2.091 -7.807 0.253) 8.086 4.265 ( 2.100 -5.359 4.562) 7.345 4.428 ( -2.477 -0.640 -1.156) 2.807 4.458 ( 3.195 -3.692 -3.212) 5.844 4.515 ( 1.770 -6.238 -2.676) 7.014 4.578 ( 2.170 -8.401 1.296) 8.773 4.774 ( -5.084 -11.254 -8.244) 14.848 4.912 ( 1.555 -4.851 1.868) 5.426 5.069 ( -2.097 -5.571 -3.647) 6.981 5.302 ( -1.587 -7.749 2.488) 8.292 5.415 ( -2.949 1.865 -2.082) 4.064 5.519 ( 5.899 5.029 3.886) 8.671 5.604 ( 5.819 7.211 0.107) 9.267 5.753 ( 0.391 13.045 0.797) 13.075 5.781 ( -0.421 9.898 -0.139) 9.908 6.112 ( 12.630 -0.151 2.350) 12.848 6.194 ( 10.818 1.396 -0.521) 10.920 6.452 ( -0.333 4.687 -2.808) 5.474 6.473 ( -0.401 2.837 -2.722) 3.952 6.691 ( -1.185 4.645 2.982) 5.646 6.782 ( -1.108 4.640 0.281) 4.779 6.891 ( 0.750 3.903 4.726) 6.175 6.908 ( -0.124 7.622 -2.198) 7.934 6.984 ( -2.828 7.694 -0.680) 8.226 7.017 ( -6.898 -2.565 3.536) 8.165 7.090 ( -4.997 -0.754 -1.290) 5.216 7.204 ( -5.483 -1.742 -3.806) 6.898 7.268 ( 1.358 4.148 4.110) 5.995 7.336 ( -0.797 1.211 2.484) 2.876 7.481 ( 3.254 4.031 -0.322) 5.190 7.534 ( 2.078 1.929 0.376) 2.860 7.583 ( -1.500 0.554 -0.716) 1.752 7.626 ( -0.980 0.101 1.952) 2.186 7.655 ( 0.118 1.794 0.562) 1.884 7.666 ( 0.666 1.813 2.131) 2.877 7.705 ( -1.042 4.732 -1.864) 5.191 7.747 ( 0.863 1.732 -0.908) 2.138 7.788 ( -3.587 9.119 -1.627) 9.933 7.849 ( -2.133 2.153 -1.852) 3.552 8.044 ( 2.100 -0.757 1.614) 2.755 8.079 ( 4.102 -0.407 0.825) 4.204 8.152 ( -0.437 1.626 1.825) 2.483 8.207 ( 0.533 -1.658 5.887) 6.140 8.294 ( -1.760 0.872 -3.361) 3.892 8.414 ( -4.247 -2.281 0.818) 4.890 8.516 ( -1.996 0.202 -3.516) 4.048 8.549 ( -1.644 3.295 -5.005) 6.214 8.785 ( 2.049 0.818 -4.637) 5.135 8.806 ( 1.040 -0.670 -3.397) 3.615 8.861 ( -0.235 -2.177 0.936) 2.381 8.917 ( 1.708 -2.755 -1.202) 3.457 9.100 ( 0.349 -9.100 -0.812) 9.142 9.143 ( 0.798 -7.108 -0.565) 7.175 9.228 ( 1.261 -11.729 1.860) 11.943 9.288 ( -1.503 -9.356 -3.555) 10.121 9.571 ( 1.271 -3.298 2.856) 4.544 9.662 ( 3.171 -6.251 -0.693) 7.044 9.763 ( -1.717 -7.810 6.813) 10.505 9.900 ( -1.620 -12.403 0.014) 12.508 ======================= Grid point 92 (39/63) ======================= q-point: (-0.50 0.38 0.25) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.997 ( -6.298 -1.857 -0.164) 6.568 0.997 ( 6.298 -1.857 -0.164) 6.568 1.140 ( -6.661 -3.010 0.455) 7.324 1.140 ( 6.661 -3.010 0.455) 7.324 1.390 ( -1.292 -1.317 0.241) 1.860 1.390 ( 1.292 -1.317 0.241) 1.860 1.430 ( -1.902 -2.028 -0.682) 2.863 1.430 ( 1.902 -2.028 -0.682) 2.863 2.161 ( -0.994 8.968 -0.289) 9.027 2.161 ( 0.994 8.968 -0.289) 9.027 2.263 ( -0.402 6.768 0.760) 6.823 2.263 ( 0.402 6.768 0.760) 6.823 3.267 ( -4.259 13.040 -0.770) 13.739 3.267 ( 4.259 13.040 -0.770) 13.739 3.396 ( -1.337 10.476 -1.444) 10.659 3.396 ( 1.337 10.476 -1.444) 10.659 3.459 ( -1.685 11.045 -2.665) 11.487 3.459 ( 1.685 11.045 -2.665) 11.487 3.755 ( -0.190 11.308 1.255) 11.379 3.755 ( 0.190 11.308 1.255) 11.379 3.824 ( -6.040 -1.033 7.964) 10.049 3.824 ( 6.040 -1.033 7.964) 10.049 3.955 ( -6.430 -1.951 0.560) 6.743 3.955 ( 6.430 -1.951 0.560) 6.743 4.093 ( -4.211 -2.839 0.419) 5.096 4.093 ( 4.211 -2.839 0.419) 5.096 4.356 ( -4.332 -2.775 -0.602) 5.179 4.356 ( 4.332 -2.775 -0.602) 5.179 4.545 ( -3.999 -5.229 -1.833) 6.833 4.545 ( 3.999 -5.229 -1.833) 6.833 4.623 ( -7.448 -10.105 -5.915) 13.877 4.623 ( 7.448 -10.105 -5.915) 13.877 4.985 ( -4.618 -7.987 1.880) 9.416 4.985 ( 4.618 -7.987 1.880) 9.416 5.326 ( -3.533 -6.962 -1.968) 8.052 5.326 ( 3.533 -6.962 -1.968) 8.052 5.660 ( -3.074 12.133 2.905) 12.849 5.660 ( 3.074 12.133 2.905) 12.849 5.769 ( -0.806 12.446 0.496) 12.482 5.769 ( 0.806 12.446 0.496) 12.482 6.306 ( -2.645 4.311 0.345) 5.070 6.306 ( 2.645 4.311 0.345) 5.070 6.462 ( -0.707 3.645 -3.164) 4.878 6.462 ( 0.707 3.645 -3.164) 4.878 6.729 ( -4.162 -0.550 2.224) 4.751 6.729 ( 4.162 -0.550 2.224) 4.751 6.872 ( -1.997 4.534 -0.992) 5.053 6.872 ( 1.997 4.534 -0.992) 5.053 6.940 ( -2.368 5.189 3.007) 6.448 6.940 ( 2.368 5.189 3.007) 6.448 7.087 ( -3.730 -1.009 -2.857) 4.806 7.087 ( 3.730 -1.009 -2.857) 4.806 7.301 ( -1.740 2.297 4.831) 5.625 7.301 ( 1.740 2.297 4.831) 5.625 7.535 ( -1.843 0.442 -1.117) 2.200 7.535 ( 1.843 0.442 -1.117) 2.200 7.596 ( -1.496 2.902 3.372) 4.693 7.596 ( 1.496 2.902 3.372) 4.693 7.667 ( -1.312 4.590 -0.210) 4.779 7.667 ( 1.312 4.590 -0.210) 4.779 7.708 ( -1.981 1.826 -1.762) 3.219 7.708 ( 1.981 1.826 -1.762) 3.219 7.805 ( -2.298 2.732 -1.934) 4.060 7.805 ( 2.298 2.732 -1.934) 4.060 8.057 ( -1.125 -2.459 2.197) 3.484 8.057 ( 1.125 -2.459 2.197) 3.484 8.226 ( -2.916 -1.395 -2.669) 4.192 8.226 ( 2.916 -1.395 -2.669) 4.192 8.299 ( -4.944 0.426 3.481) 6.062 8.299 ( 4.944 0.426 3.481) 6.062 8.515 ( -1.422 2.851 -2.728) 4.194 8.515 ( 1.422 2.851 -2.728) 4.194 8.812 ( -0.479 -1.460 -3.292) 3.633 8.812 ( 0.479 -1.460 -3.292) 3.633 8.895 ( -2.857 -1.950 -4.124) 5.382 8.895 ( 2.857 -1.950 -4.124) 5.382 9.134 ( -1.798 -5.776 -0.518) 6.071 9.134 ( 1.798 -5.776 -0.518) 6.071 9.257 ( -1.370 -10.642 0.542) 10.743 9.257 ( 1.370 -10.642 0.542) 10.743 9.628 ( -3.670 -5.278 5.820) 8.672 9.628 ( 3.670 -5.278 5.820) 8.672 9.827 ( -4.792 -9.561 -0.806) 10.725 9.827 ( 4.792 -9.561 -0.806) 10.725 ======================= Grid point 95 (40/63) ======================= q-point: ( 0.00 0.46 0.25) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.680 ( 0.000 -1.234 0.036) 1.234 0.682 ( 0.000 -1.501 -0.060) 1.502 1.209 ( 0.000 0.067 0.544) 0.548 1.235 ( 0.000 -2.441 -0.626) 2.520 1.359 ( 0.000 0.462 0.545) 0.715 1.385 ( 0.000 -1.848 -0.606) 1.944 1.438 ( 0.000 -0.026 0.134) 0.137 1.450 ( 0.000 -1.089 -0.359) 1.147 2.249 ( 0.000 3.732 1.700) 4.101 2.284 ( 0.000 0.582 0.565) 0.811 2.327 ( 0.000 3.611 -0.977) 3.741 2.341 ( 0.000 2.452 -0.975) 2.639 3.478 ( 0.000 8.549 0.474) 8.562 3.531 ( 0.000 3.273 -4.118) 5.261 3.567 ( 0.000 8.030 0.988) 8.091 3.636 ( 0.000 2.676 2.414) 3.604 3.653 ( 0.000 -2.080 0.180) 2.088 3.659 ( 0.000 6.408 3.654) 7.377 3.703 ( 0.000 2.115 1.429) 2.552 3.818 ( 0.000 -0.985 -5.956) 6.037 3.865 ( 0.000 0.526 4.249) 4.282 3.904 ( 0.000 0.615 -0.228) 0.656 3.984 ( 0.000 3.082 -1.433) 3.398 4.024 ( 0.000 -0.427 -4.526) 4.546 4.051 ( 0.000 -4.511 2.789) 5.304 4.151 ( 0.000 11.063 1.575) 11.174 4.175 ( 0.000 -13.102 -2.005) 13.255 4.382 ( 0.000 8.820 -1.047) 8.881 4.448 ( 0.000 1.435 1.879) 2.365 4.488 ( 0.000 -14.174 -3.746) 14.661 4.563 ( 0.000 8.740 1.036) 8.802 4.595 ( 0.000 9.639 -0.493) 9.652 4.859 ( 0.000 1.704 -0.491) 1.773 4.873 ( 0.000 -13.653 -0.589) 13.665 4.927 ( 0.000 -21.923 6.031) 22.737 5.157 ( 0.000 -21.813 -4.145) 22.204 5.616 ( 0.000 11.670 2.616) 11.959 5.760 ( 0.000 6.071 -3.228) 6.875 5.826 ( 0.000 -0.756 1.018) 1.268 5.946 ( 0.000 -3.047 -3.888) 4.940 6.115 ( 0.000 12.973 2.873) 13.288 6.148 ( 0.000 15.869 2.135) 16.012 6.378 ( 0.000 -9.917 -0.178) 9.919 6.405 ( 0.000 -8.259 -0.465) 8.272 6.828 ( 0.000 6.112 5.466) 8.199 6.877 ( 0.000 4.109 0.646) 4.159 6.954 ( 0.000 -3.970 2.492) 4.688 6.961 ( 0.000 -3.233 0.607) 3.290 7.037 ( 0.000 6.613 -2.391) 7.032 7.177 ( 0.000 -5.461 -0.901) 5.535 7.205 ( 0.000 6.428 4.047) 7.596 7.272 ( 0.000 -0.497 -3.358) 3.395 7.397 ( 0.000 3.993 2.105) 4.514 7.402 ( 0.000 7.421 -3.177) 8.072 7.493 ( 0.000 -2.469 -1.820) 3.068 7.528 ( 0.000 1.238 -6.437) 6.555 7.573 ( 0.000 1.181 1.739) 2.103 7.621 ( 0.000 -0.525 3.185) 3.228 7.732 ( 0.000 2.906 4.213) 5.118 7.773 ( 0.000 -1.127 4.004) 4.160 7.823 ( 0.000 6.118 1.922) 6.413 7.838 ( 0.000 11.189 -6.866) 13.128 7.926 ( 0.000 3.028 1.045) 3.203 7.942 ( 0.000 -2.567 3.060) 3.994 8.042 ( 0.000 4.760 -3.706) 6.033 8.056 ( 0.000 2.797 0.559) 2.852 8.142 ( 0.000 -3.493 -0.033) 3.493 8.190 ( 0.000 -8.356 -1.814) 8.550 8.382 ( 0.000 9.599 3.262) 10.138 8.484 ( 0.000 6.957 0.264) 6.962 8.557 ( 0.000 -1.932 -3.826) 4.286 8.608 ( 0.000 -1.428 -5.339) 5.526 8.656 ( 0.000 -3.493 -2.090) 4.071 8.741 ( 0.000 -8.649 -3.328) 9.267 8.806 ( 0.000 -6.867 -0.053) 6.867 8.849 ( 0.000 -3.071 1.010) 3.233 8.928 ( 0.000 5.252 1.888) 5.581 9.039 ( 0.000 -4.656 0.397) 4.672 9.053 ( 0.000 -1.128 3.518) 3.694 9.117 ( 0.000 -7.174 -4.087) 8.257 9.533 ( 0.000 -0.890 0.472) 1.008 9.535 ( 0.000 -1.308 0.341) 1.352 9.648 ( 0.000 -4.689 2.825) 5.475 9.675 ( 0.000 -7.601 1.388) 7.726 ======================= Grid point 96 (41/63) ======================= q-point: ( 0.25 0.46 0.25) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.787 ( 9.287 0.444 0.588) 9.316 0.820 ( 10.262 -2.438 -0.827) 10.580 1.170 ( -4.216 0.609 0.808) 4.336 1.210 ( -3.539 -2.936 -0.913) 4.689 1.350 ( 0.088 -0.100 0.327) 0.353 1.367 ( -0.641 -1.411 -0.358) 1.591 1.418 ( -1.709 -0.039 0.221) 1.723 1.432 ( -1.544 -1.351 -0.392) 2.088 2.272 ( 1.800 4.284 1.277) 4.819 2.306 ( 1.530 1.480 0.252) 2.144 2.329 ( 0.220 3.568 -0.338) 3.591 2.350 ( 0.524 1.976 -0.299) 2.066 3.477 ( -0.310 8.883 0.378) 8.896 3.502 ( -1.196 6.010 -3.219) 6.922 3.554 ( -1.240 6.071 0.062) 6.197 3.638 ( -1.800 4.052 1.499) 4.681 3.655 ( 1.173 1.564 3.147) 3.705 3.683 ( 1.019 2.315 1.300) 2.844 3.706 ( 1.520 -0.739 1.288) 2.125 3.794 ( -2.304 4.587 -5.082) 7.223 3.832 ( -3.561 -1.831 4.186) 5.793 3.884 ( -2.360 0.167 -1.167) 2.638 3.909 ( -3.643 -1.244 -0.201) 3.855 4.001 ( -4.079 -1.325 -3.129) 5.309 4.113 ( 7.253 -2.125 0.468) 7.572 4.158 ( 6.015 2.308 -1.685) 6.660 4.254 ( 3.880 -2.066 1.511) 4.648 4.343 ( -2.722 9.141 -0.617) 9.557 4.443 ( -0.709 0.118 0.599) 0.936 4.447 ( -1.499 -4.275 0.361) 4.545 4.560 ( -4.277 5.446 -0.229) 6.929 4.563 ( -4.013 -2.013 -1.875) 4.865 4.825 ( -2.255 -8.465 1.286) 8.854 4.846 ( -1.151 -3.011 -0.013) 3.224 4.931 ( 1.669 -17.712 2.190) 17.925 5.105 ( -4.092 -19.807 -3.757) 20.571 5.746 ( 9.917 11.375 2.190) 15.249 5.861 ( 6.581 9.208 -3.001) 11.709 5.925 ( 6.250 -1.484 0.978) 6.498 6.004 ( 2.527 1.526 -2.465) 3.846 6.179 ( 6.239 10.055 2.882) 12.180 6.215 ( 6.914 8.449 1.375) 11.003 6.402 ( 2.129 -8.315 -0.264) 8.588 6.418 ( 1.402 -6.806 -0.722) 6.986 6.809 ( -1.573 6.087 3.755) 7.323 6.865 ( -1.961 3.776 1.653) 4.564 6.917 ( -2.586 -3.480 -0.405) 4.355 6.960 ( -1.666 -4.882 2.675) 5.811 7.036 ( -0.090 7.201 -1.562) 7.369 7.137 ( -6.104 3.144 -0.875) 6.922 7.147 ( -3.184 1.405 -1.008) 3.623 7.194 ( -3.666 0.941 -4.009) 5.513 7.356 ( -1.205 6.054 2.687) 6.733 7.399 ( -0.410 3.866 2.957) 4.885 7.476 ( -0.263 -2.220 -0.796) 2.373 7.521 ( -2.471 -5.887 -0.190) 6.387 7.612 ( 3.030 2.423 0.604) 3.926 7.624 ( -0.001 0.441 0.066) 0.446 7.708 ( -1.865 2.235 3.266) 4.375 7.744 ( -2.336 -0.631 0.975) 2.609 7.792 ( -0.295 9.351 1.084) 9.418 7.849 ( 0.133 7.585 -4.288) 8.714 7.914 ( 0.517 3.515 3.594) 5.053 7.974 ( 0.210 1.225 0.070) 1.245 7.999 ( -3.560 -0.425 -0.753) 3.663 8.064 ( -1.750 -0.182 0.399) 1.804 8.102 ( -2.694 -6.576 -2.392) 7.498 8.142 ( -1.706 -4.969 -1.483) 5.458 8.377 ( 0.509 8.699 3.058) 9.235 8.470 ( -1.237 8.352 -0.952) 8.497 8.549 ( 0.690 -0.365 -3.376) 3.465 8.596 ( -0.403 -0.433 -2.996) 3.054 8.715 ( 2.500 -3.315 -2.794) 5.005 8.748 ( 0.412 -4.164 -4.984) 6.508 8.819 ( 0.592 -7.698 -0.834) 7.766 8.840 ( -0.515 -4.322 -0.864) 4.437 8.972 ( 3.516 2.692 1.881) 4.812 9.052 ( 0.823 -1.702 0.990) 2.134 9.070 ( 1.275 -3.869 3.226) 5.197 9.115 ( -0.475 -6.129 -2.419) 6.606 9.537 ( 1.007 0.109 1.674) 1.957 9.571 ( 2.105 -2.561 -0.057) 3.315 9.626 ( -1.261 -3.867 3.184) 5.165 9.675 ( -0.522 -7.997 0.583) 8.035 ======================= Grid point 97 (42/63) ======================= q-point: (-0.50 0.46 0.25) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.000 ( -6.681 2.001 -0.208) 6.978 1.000 ( 6.681 2.001 -0.208) 6.978 1.065 ( -6.846 -3.851 -0.028) 7.855 1.065 ( 6.846 -3.851 -0.028) 7.855 1.374 ( -1.702 -0.059 0.154) 1.710 1.374 ( 1.702 -0.059 0.154) 1.710 1.390 ( -1.892 -1.572 -0.259) 2.473 1.390 ( 1.892 -1.572 -0.259) 2.473 2.309 ( -1.205 4.900 0.215) 5.050 2.309 ( 1.205 4.900 0.215) 5.050 2.348 ( -0.867 1.226 0.533) 1.593 2.348 ( 0.867 1.226 0.533) 1.593 3.477 ( -1.101 8.461 -2.704) 8.951 3.477 ( 1.101 8.461 -2.704) 8.951 3.574 ( -3.248 4.625 1.790) 5.929 3.574 ( 3.248 4.625 1.790) 5.929 3.678 ( -0.832 2.433 2.696) 3.725 3.678 ( 0.832 2.433 2.696) 3.725 3.755 ( -0.386 1.712 -1.504) 2.311 3.755 ( 0.386 1.712 -1.504) 2.311 3.795 ( -3.168 -1.404 1.917) 3.960 3.795 ( 3.168 -1.404 1.917) 3.960 3.921 ( -2.603 -3.546 -2.426) 5.023 3.921 ( 2.603 -3.546 -2.426) 5.023 4.273 ( -3.728 12.157 0.672) 12.734 4.273 ( 3.728 12.157 0.672) 12.734 4.332 ( -9.484 1.912 -1.241) 9.754 4.332 ( 9.484 1.912 -1.241) 9.754 4.400 ( -8.126 -7.053 -1.409) 10.852 4.400 ( 8.126 -7.053 -1.409) 10.852 4.457 ( -1.550 -5.129 1.327) 5.520 4.457 ( 1.550 -5.129 1.327) 5.520 4.818 ( -1.143 -2.955 1.353) 3.445 4.818 ( 1.143 -2.955 1.353) 3.445 5.007 ( -4.567 -17.618 -2.111) 18.322 5.007 ( 4.567 -17.618 -2.111) 18.322 5.917 ( -3.258 9.995 0.065) 10.513 5.917 ( 3.258 9.995 0.065) 10.513 6.007 ( -1.751 4.591 0.044) 4.914 6.007 ( 1.751 4.591 0.044) 4.914 6.322 ( -1.947 2.813 1.294) 3.658 6.322 ( 1.947 2.813 1.294) 3.658 6.441 ( -0.637 -4.882 -0.971) 5.018 6.441 ( 0.637 -4.882 -0.971) 5.018 6.795 ( -2.026 4.761 1.905) 5.514 6.795 ( 2.026 4.761 1.905) 5.514 6.887 ( -1.640 -3.446 -0.397) 3.837 6.887 ( 1.640 -3.446 -0.397) 3.837 7.048 ( -1.574 6.271 -0.318) 6.473 7.048 ( 1.574 6.271 -0.318) 6.473 7.131 ( -1.451 -0.127 -2.136) 2.585 7.131 ( 1.451 -0.127 -2.136) 2.585 7.367 ( -1.855 5.101 3.715) 6.577 7.367 ( 1.855 5.101 3.715) 6.577 7.483 ( -0.731 -4.820 1.486) 5.096 7.483 ( 0.731 -4.820 1.486) 5.096 7.644 ( -1.805 2.321 1.375) 3.245 7.644 ( 1.805 2.321 1.375) 3.245 7.684 ( -2.363 -1.059 0.582) 2.654 7.684 ( 2.363 -1.059 0.582) 2.654 7.832 ( -2.742 7.243 -1.882) 7.970 7.832 ( 2.742 7.243 -1.882) 7.970 7.942 ( -1.134 8.358 0.144) 8.436 7.942 ( 1.134 8.358 0.144) 8.436 7.974 ( -1.044 -5.633 1.830) 6.014 7.974 ( 1.044 -5.633 1.830) 6.014 8.108 ( -0.920 -7.779 -2.644) 8.268 8.108 ( 0.920 -7.779 -2.644) 8.268 8.426 ( -2.986 9.959 0.950) 10.441 8.426 ( 2.986 9.959 0.950) 10.441 8.576 ( -1.293 0.229 -2.832) 3.121 8.576 ( 1.293 0.229 -2.832) 3.121 8.748 ( -0.718 -2.505 -4.181) 4.926 8.748 ( 0.718 -2.505 -4.181) 4.926 8.829 ( -0.520 -6.108 -2.007) 6.451 8.829 ( 0.520 -6.108 -2.007) 6.451 9.043 ( -2.197 -0.521 0.649) 2.349 9.043 ( 2.197 -0.521 0.649) 2.349 9.096 ( -1.051 -4.683 1.708) 5.095 9.096 ( 1.051 -4.683 1.708) 5.095 9.570 ( -1.740 0.007 2.567) 3.101 9.570 ( 1.740 0.007 2.567) 3.101 9.644 ( -2.186 -7.070 0.280) 7.406 9.644 ( 2.186 -7.070 0.280) 7.406 ======================= Grid point 130 (43/63) ======================= q-point: ( 0.00 0.00 -0.50) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.804 ( 0.000 0.000 -14.198) 14.198 0.804 ( 0.000 0.000 14.198) 14.198 0.833 ( 0.000 0.000 -10.443) 10.443 0.833 ( 0.000 0.000 10.443) 10.443 1.058 ( 0.000 0.000 -0.337) 0.337 1.058 ( 0.000 0.000 0.337) 0.337 1.388 ( 0.000 0.000 -2.065) 2.065 1.388 ( 0.000 0.000 2.065) 2.065 1.592 ( 0.000 0.000 -14.949) 14.949 1.592 ( 0.000 0.000 14.949) 14.949 1.727 ( 0.000 0.000 -16.939) 16.939 1.727 ( 0.000 0.000 16.939) 16.939 1.793 ( 0.000 0.000 -10.007) 10.007 1.793 ( 0.000 0.000 10.007) 10.007 1.866 ( 0.000 0.000 -21.185) 21.185 1.866 ( 0.000 0.000 21.185) 21.185 2.417 ( 0.000 0.000 -11.134) 11.134 2.417 ( 0.000 0.000 11.134) 11.134 2.795 ( 0.000 0.000 -4.960) 4.960 2.795 ( 0.000 0.000 4.960) 4.960 3.120 ( 0.000 0.000 -12.298) 12.298 3.120 ( 0.000 0.000 12.298) 12.298 3.190 ( 0.000 0.000 -4.988) 4.988 3.190 ( 0.000 0.000 4.988) 4.988 3.465 ( 0.000 0.000 -3.172) 3.172 3.465 ( 0.000 0.000 3.172) 3.172 3.746 ( 0.000 0.000 -18.863) 18.863 3.746 ( 0.000 0.000 18.863) 18.863 4.145 ( 0.000 0.000 -6.003) 6.003 4.145 ( 0.000 0.000 6.003) 6.003 4.557 ( 0.000 0.000 -0.952) 0.952 4.557 ( 0.000 0.000 0.952) 0.952 4.748 ( 0.000 0.000 -1.574) 1.574 4.748 ( 0.000 0.000 1.574) 1.574 5.059 ( 0.000 0.000 -4.567) 4.567 5.059 ( 0.000 0.000 4.567) 4.567 5.610 ( 0.000 0.000 -10.596) 10.596 5.610 ( 0.000 0.000 10.596) 10.596 5.888 ( 0.000 0.000 -3.576) 3.576 5.888 ( 0.000 0.000 3.576) 3.576 6.163 ( 0.000 0.000 -4.356) 4.356 6.163 ( 0.000 0.000 4.356) 4.356 6.250 ( 0.000 0.000 -0.200) 0.200 6.250 ( 0.000 0.000 0.200) 0.200 6.321 ( 0.000 0.000 -0.592) 0.592 6.321 ( 0.000 0.000 0.592) 0.592 6.578 ( 0.000 0.000 -2.320) 2.320 6.578 ( 0.000 0.000 2.320) 2.320 6.641 ( 0.000 0.000 -0.177) 0.177 6.641 ( 0.000 0.000 0.177) 0.177 6.662 ( 0.000 0.000 -6.663) 6.663 6.662 ( 0.000 0.000 6.663) 6.663 6.910 ( 0.000 0.000 -4.569) 4.569 6.910 ( 0.000 0.000 4.569) 4.569 7.010 ( 0.000 0.000 -4.296) 4.296 7.010 ( 0.000 0.000 4.296) 4.296 7.125 ( 0.000 0.000 -0.695) 0.695 7.125 ( 0.000 0.000 0.695) 0.695 7.212 ( 0.000 0.000 -1.138) 1.138 7.212 ( 0.000 0.000 1.138) 1.138 7.234 ( 0.000 0.000 -1.737) 1.737 7.234 ( 0.000 0.000 1.737) 1.737 7.609 ( 0.000 0.000 -7.954) 7.954 7.609 ( 0.000 0.000 7.954) 7.954 7.881 ( 0.000 0.000 -4.219) 4.219 7.881 ( 0.000 0.000 4.219) 4.219 8.010 ( 0.000 0.000 -2.370) 2.370 8.010 ( 0.000 0.000 2.370) 2.370 8.488 ( 0.000 0.000 -1.930) 1.930 8.488 ( 0.000 0.000 1.930) 1.930 8.613 ( 0.000 0.000 -9.035) 9.035 8.613 ( 0.000 0.000 9.035) 9.035 9.098 ( 0.000 0.000 -4.024) 4.024 9.098 ( 0.000 0.000 4.024) 4.024 9.471 ( 0.000 0.000 -7.006) 7.006 9.471 ( 0.000 0.000 7.006) 7.006 10.023 ( 0.000 0.000 -4.793) 4.793 10.023 ( 0.000 0.000 4.793) 4.793 10.090 ( 0.000 0.000 -4.923) 4.923 10.090 ( 0.000 0.000 4.923) 4.923 10.339 ( 0.000 0.000 -4.187) 4.187 10.339 ( 0.000 0.000 4.187) 4.187 11.151 ( 0.000 0.000 -9.891) 9.891 11.151 ( 0.000 0.000 9.891) 9.891 ======================= Grid point 132 (44/63) ======================= q-point: ( 0.25 0.00 -0.50) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.879 ( 3.439 0.000 -7.051) 7.845 0.879 ( 3.439 0.000 7.051) 7.845 0.946 ( 11.506 0.000 -7.532) 13.752 0.946 ( 11.506 0.000 7.532) 13.752 1.045 ( -1.168 0.000 -0.821) 1.428 1.045 ( -1.168 0.000 0.821) 1.428 1.295 ( -4.746 0.000 -2.130) 5.202 1.295 ( -4.746 0.000 2.130) 5.202 1.654 ( -4.707 0.000 -7.933) 9.225 1.654 ( -4.707 0.000 7.933) 9.225 1.719 ( 8.013 0.000 -10.918) 13.543 1.719 ( 8.013 0.000 10.918) 13.543 1.928 ( 5.478 0.000 -19.686) 20.434 1.928 ( 5.478 0.000 19.686) 20.434 2.152 ( 21.832 0.000 -7.208) 22.991 2.152 ( 21.832 0.000 7.208) 22.991 2.326 ( -7.540 0.000 -12.346) 14.466 2.326 ( -7.540 0.000 12.346) 14.466 2.754 ( -2.576 0.000 -5.456) 6.033 2.754 ( -2.576 0.000 5.456) 6.033 3.135 ( 1.801 0.000 -16.601) 16.699 3.135 ( 1.801 0.000 16.601) 16.699 3.228 ( 2.735 0.000 -4.092) 4.922 3.228 ( 2.735 0.000 4.092) 4.922 3.451 ( -1.078 0.000 -2.819) 3.018 3.451 ( -1.078 0.000 2.819) 3.018 3.686 ( -7.110 0.000 -20.839) 22.019 3.686 ( -7.110 0.000 20.839) 22.019 4.142 ( 1.910 0.000 -6.394) 6.673 4.142 ( 1.910 0.000 6.394) 6.673 4.512 ( -7.308 0.000 -4.652) 8.663 4.512 ( -7.308 0.000 4.652) 8.663 4.642 ( -3.349 0.000 -3.127) 4.582 4.642 ( -3.349 0.000 3.127) 4.582 4.919 ( -10.679 0.000 -2.724) 11.021 4.919 ( -10.679 0.000 2.724) 11.021 5.617 ( 2.031 0.000 -3.989) 4.476 5.617 ( 2.031 0.000 3.989) 4.476 5.881 ( -3.868 0.000 -12.388) 12.978 5.881 ( -3.868 0.000 12.388) 12.978 6.175 ( 1.020 0.000 -3.585) 3.727 6.175 ( 1.020 0.000 3.585) 3.727 6.265 ( 5.521 0.000 -9.469) 10.961 6.265 ( 5.521 0.000 9.469) 10.961 6.303 ( -1.471 0.000 -1.052) 1.809 6.303 ( -1.471 0.000 1.052) 1.809 6.586 ( 0.627 0.000 -1.699) 1.811 6.586 ( 0.627 0.000 1.699) 1.811 6.601 ( -5.357 0.000 -5.863) 7.942 6.601 ( -5.357 0.000 5.863) 7.942 6.633 ( -0.589 0.000 -0.413) 0.720 6.633 ( -0.589 0.000 0.413) 0.720 6.928 ( 1.493 0.000 -4.491) 4.733 6.928 ( 1.493 0.000 4.491) 4.733 6.998 ( -1.091 0.000 -4.313) 4.449 6.998 ( -1.091 0.000 4.313) 4.449 7.129 ( 0.265 0.000 -0.566) 0.625 7.129 ( 0.265 0.000 0.566) 0.625 7.209 ( -0.246 0.000 -0.867) 0.901 7.209 ( -0.246 0.000 0.867) 0.901 7.316 ( 4.535 0.000 -4.059) 6.086 7.316 ( 4.535 0.000 4.059) 6.086 7.640 ( -0.696 0.000 -5.565) 5.609 7.640 ( -0.696 0.000 5.565) 5.609 8.001 ( 13.123 0.000 -6.838) 14.798 8.001 ( 13.123 0.000 6.838) 14.798 8.107 ( 7.057 0.000 -4.798) 8.533 8.107 ( 7.057 0.000 4.798) 8.533 8.484 ( -2.224 0.000 -4.328) 4.866 8.484 ( -2.224 0.000 4.328) 4.866 8.637 ( 1.418 0.000 -3.231) 3.529 8.637 ( 1.418 0.000 3.231) 3.529 9.042 ( -3.474 0.000 -2.702) 4.401 9.042 ( -3.474 0.000 2.702) 4.401 9.295 ( -11.327 0.000 -3.198) 11.770 9.295 ( -11.327 0.000 3.198) 11.770 9.962 ( -2.730 0.000 -7.016) 7.528 9.962 ( -2.730 0.000 7.016) 7.528 10.193 ( 1.196 0.000 -9.468) 9.543 10.193 ( 1.196 0.000 9.468) 9.543 10.415 ( 9.639 0.000 -4.260) 10.539 10.415 ( 9.639 0.000 4.260) 10.539 10.984 ( -12.525 0.000 -3.435) 12.987 10.984 ( -12.525 0.000 3.435) 12.987 ======================= Grid point 134 (45/63) ======================= q-point: (-0.50 0.00 -0.50) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.932 ( 0.000 0.000 -0.000) 0.000 0.932 ( 0.000 0.000 0.000) 0.000 1.022 ( 0.000 0.000 -0.000) 0.000 1.022 ( 0.000 0.000 0.000) 0.000 1.147 ( 0.000 0.000 0.000) 0.000 1.147 ( 0.000 0.000 0.000) 0.000 1.219 ( 0.000 0.000 0.000) 0.000 1.219 ( -0.000 0.000 0.000) 0.000 1.559 ( 0.000 0.000 0.000) 0.000 1.559 ( 0.000 0.000 0.000) 0.000 1.831 ( 0.000 0.000 -0.000) 0.000 1.831 ( 0.000 0.000 0.000) 0.000 2.046 ( 0.000 0.000 -0.000) 0.000 2.046 ( 0.000 0.000 0.000) 0.000 2.180 ( -0.000 0.000 -0.000) 0.000 2.180 ( -0.000 0.000 0.000) 0.000 2.433 ( 0.000 0.000 -0.000) 0.000 2.433 ( 0.000 0.000 0.000) 0.000 2.724 ( 0.000 0.000 0.000) 0.000 2.724 ( 0.000 0.000 0.000) 0.000 3.199 ( 0.000 0.000 -0.000) 0.000 3.199 ( 0.000 0.000 0.000) 0.000 3.267 ( 0.000 0.000 0.000) 0.000 3.267 ( 0.000 0.000 0.000) 0.000 3.434 ( 0.000 0.000 -0.000) 0.000 3.434 ( 0.000 0.000 0.000) 0.000 3.516 ( 0.000 0.000 -0.000) 0.000 3.516 ( -0.000 0.000 0.000) 0.000 4.240 ( -0.000 0.000 0.000) 0.000 4.240 ( 0.000 0.000 0.000) 0.000 4.331 ( 0.000 0.000 0.000) 0.000 4.331 ( 0.000 0.000 0.000) 0.000 4.676 ( -0.000 0.000 0.000) 0.000 4.676 ( 0.000 0.000 0.000) 0.000 4.727 ( -0.000 0.000 0.000) 0.000 4.727 ( 0.000 0.000 0.000) 0.000 5.679 ( 0.000 0.000 0.000) 0.000 5.679 ( 0.000 0.000 0.000) 0.000 5.789 ( 0.000 0.000 0.000) 0.000 5.789 ( 0.000 0.000 0.000) 0.000 6.192 ( 0.000 0.000 -0.000) 0.000 6.192 ( 0.000 0.000 0.000) 0.000 6.280 ( 0.000 0.000 -0.000) 0.000 6.280 ( 0.000 0.000 0.000) 0.000 6.429 ( 0.000 0.000 -0.000) 0.000 6.429 ( 0.000 0.000 0.000) 0.000 6.457 ( -0.000 0.000 -0.000) 0.000 6.457 ( -0.000 0.000 0.000) 0.000 6.596 ( -0.000 0.000 -0.000) 0.000 6.596 ( -0.000 0.000 0.000) 0.000 6.624 ( 0.000 0.000 -0.000) 0.000 6.624 ( 0.000 0.000 0.000) 0.000 6.964 ( -0.000 0.000 -0.000) 0.000 6.964 ( 0.000 0.000 0.000) 0.000 6.968 ( 0.000 0.000 -0.000) 0.000 6.968 ( 0.000 0.000 0.000) 0.000 7.133 ( 0.000 0.000 -0.000) 0.000 7.133 ( 0.000 0.000 0.000) 0.000 7.206 ( 0.000 0.000 0.000) 0.000 7.206 ( 0.000 0.000 0.000) 0.000 7.368 ( 0.000 0.000 0.000) 0.000 7.368 ( 0.000 0.000 0.000) 0.000 7.618 ( 0.000 0.000 0.000) 0.000 7.618 ( 0.000 0.000 0.000) 0.000 8.199 ( 0.000 0.000 0.000) 0.000 8.199 ( 0.000 0.000 0.000) 0.000 8.280 ( 0.000 0.000 0.000) 0.000 8.280 ( 0.000 0.000 0.000) 0.000 8.391 ( 0.000 0.000 -0.000) 0.000 8.391 ( -0.000 0.000 0.000) 0.000 8.610 ( -0.000 0.000 0.000) 0.000 8.610 ( 0.000 0.000 0.000) 0.000 9.064 ( 0.000 0.000 -0.000) 0.000 9.064 ( 0.000 0.000 0.000) 0.000 9.106 ( -0.000 0.000 0.000) 0.000 9.106 ( 0.000 0.000 0.000) 0.000 9.927 ( 0.000 0.000 0.000) 0.000 9.927 ( 0.000 0.000 0.000) 0.000 10.182 ( 0.000 0.000 0.000) 0.000 10.182 ( 0.000 0.000 0.000) 0.000 10.640 ( -0.000 0.000 0.000) 0.000 10.640 ( 0.000 0.000 0.000) 0.000 10.740 ( 0.000 0.000 0.000) 0.000 10.740 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 140 (46/63) ======================= q-point: ( 0.00 0.08 -0.50) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.852 ( 0.000 3.489 -9.425) 10.050 0.852 ( 0.000 3.489 9.425) 10.050 1.036 ( 0.000 14.901 -8.797) 17.304 1.036 ( 0.000 14.901 8.797) 17.304 1.180 ( 0.000 10.942 -0.088) 10.943 1.180 ( 0.000 10.942 0.088) 10.943 1.380 ( 0.000 -0.181 -2.800) 2.806 1.380 ( 0.000 -0.181 2.800) 2.806 1.512 ( 0.000 -0.784 -11.222) 11.250 1.512 ( 0.000 -0.784 11.222) 11.250 1.659 ( 0.000 -4.042 -10.256) 11.024 1.659 ( 0.000 -4.042 10.256) 11.024 1.853 ( 0.000 6.631 -11.994) 13.705 1.853 ( 0.000 6.631 11.994) 13.705 2.224 ( 0.000 21.267 -11.137) 24.007 2.224 ( 0.000 21.267 11.137) 24.007 2.647 ( 0.000 20.247 -5.930) 21.097 2.647 ( 0.000 20.247 5.930) 21.097 2.828 ( 0.000 3.629 -1.350) 3.872 2.828 ( 0.000 3.629 1.350) 3.872 3.138 ( 0.000 7.188 -15.752) 17.314 3.138 ( 0.000 7.188 15.752) 17.314 3.377 ( 0.000 13.027 -4.029) 13.636 3.377 ( 0.000 13.027 4.029) 13.636 3.659 ( 0.000 15.587 -3.816) 16.047 3.659 ( 0.000 15.587 3.816) 16.047 3.797 ( 0.000 7.401 -15.664) 17.324 3.797 ( 0.000 7.401 15.664) 17.324 4.148 ( 0.000 2.650 -4.553) 5.268 4.148 ( 0.000 2.650 4.553) 5.268 4.554 ( 0.000 0.229 -0.812) 0.844 4.554 ( 0.000 0.229 0.812) 0.844 4.719 ( 0.000 -2.192 -1.958) 2.939 4.719 ( 0.000 -2.192 1.958) 2.939 4.963 ( 0.000 -7.167 -3.220) 7.858 4.963 ( 0.000 -7.167 3.220) 7.858 5.409 ( 0.000 -14.967 -5.999) 16.124 5.409 ( 0.000 -14.967 5.999) 16.124 5.803 ( 0.000 -5.431 -11.804) 12.994 5.803 ( 0.000 -5.431 11.804) 12.994 5.928 ( 0.000 -10.336 -0.234) 10.338 5.928 ( 0.000 -10.336 0.234) 10.338 6.277 ( 0.000 4.766 -2.658) 5.458 6.277 ( 0.000 4.766 2.658) 5.458 6.463 ( 0.000 1.214 -4.957) 5.103 6.463 ( 0.000 1.214 4.957) 5.103 6.524 ( 0.000 0.870 -2.892) 3.020 6.524 ( 0.000 0.870 2.892) 3.020 6.720 ( 0.000 8.521 -6.589) 10.771 6.720 ( 0.000 8.521 6.589) 10.771 6.878 ( 0.000 10.388 -1.369) 10.478 6.878 ( 0.000 10.388 1.369) 10.478 7.073 ( 0.000 6.316 -4.047) 7.501 7.073 ( 0.000 6.316 4.047) 7.501 7.133 ( 0.000 10.285 -3.380) 10.826 7.133 ( 0.000 10.285 3.380) 10.826 7.263 ( 0.000 6.135 -1.171) 6.246 7.263 ( 0.000 6.135 1.171) 6.246 7.352 ( 0.000 12.361 -2.488) 12.609 7.352 ( 0.000 12.361 2.488) 12.609 7.445 ( 0.000 22.301 -5.910) 23.071 7.445 ( 0.000 22.301 5.910) 23.071 7.699 ( 0.000 8.854 -7.332) 11.496 7.699 ( 0.000 8.854 7.332) 11.496 7.872 ( 0.000 -0.263 -3.773) 3.783 7.872 ( 0.000 -0.263 3.773) 3.783 7.993 ( 0.000 -1.697 -1.765) 2.448 7.993 ( 0.000 -1.697 1.765) 2.448 8.456 ( 0.000 -3.806 -1.921) 4.264 8.456 ( 0.000 -3.806 1.921) 4.264 8.593 ( 0.000 -1.223 -9.041) 9.124 8.593 ( 0.000 -1.223 9.041) 9.124 9.066 ( 0.000 -3.135 -4.257) 5.287 9.066 ( 0.000 -3.135 4.257) 5.287 9.430 ( 0.000 -4.157 -5.729) 7.078 9.430 ( 0.000 -4.157 5.729) 7.078 9.874 ( 0.000 -13.811 -3.637) 14.282 9.874 ( 0.000 -13.811 3.637) 14.282 10.045 ( 0.000 -4.047 -6.250) 7.446 10.045 ( 0.000 -4.047 6.250) 7.446 10.262 ( 0.000 -7.121 -3.850) 8.095 10.262 ( 0.000 -7.121 3.850) 8.095 10.959 ( 0.000 -15.757 -5.549) 16.706 10.959 ( 0.000 -15.757 5.549) 16.706 ======================= Grid point 142 (47/63) ======================= q-point: ( 0.25 0.08 -0.50) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.961 ( 8.332 2.875 -3.909) 9.642 0.961 ( 8.332 2.875 3.909) 9.642 1.072 ( 2.730 13.295 -5.525) 14.654 1.072 ( 2.730 13.295 5.525) 14.654 1.176 ( -0.345 10.886 -0.798) 10.920 1.176 ( -0.345 10.886 0.798) 10.920 1.316 ( -3.280 2.543 -1.433) 4.391 1.316 ( -3.280 2.543 1.433) 4.391 1.606 ( 5.767 -4.546 -7.904) 10.789 1.606 ( 5.767 -4.546 7.904) 10.789 1.627 ( -2.244 -2.534 -5.812) 6.726 1.627 ( -2.244 -2.534 5.812) 6.726 2.027 ( 9.296 3.643 -11.800) 15.457 2.027 ( 9.296 3.643 11.800) 15.457 2.284 ( 3.185 14.571 -3.132) 15.241 2.284 ( 3.185 14.571 3.132) 15.241 2.600 ( -0.294 19.119 -5.856) 19.998 2.600 ( -0.294 19.119 5.856) 19.998 2.815 ( -1.271 6.696 -3.179) 7.521 2.815 ( -1.271 6.696 3.179) 7.521 3.176 ( 3.527 9.111 -18.597) 21.007 3.176 ( 3.527 9.111 18.597) 21.007 3.422 ( 3.852 14.157 -3.243) 15.026 3.422 ( 3.852 14.157 3.243) 15.026 3.618 ( -3.340 12.119 -7.467) 14.622 3.618 ( -3.340 12.119 7.467) 14.622 3.772 ( -4.201 11.897 -14.647) 19.332 3.772 ( -4.201 11.897 14.647) 19.332 4.148 ( 1.753 2.143 -6.182) 6.774 4.148 ( 1.753 2.143 6.182) 6.774 4.506 ( -7.979 -0.254 -4.390) 9.111 4.506 ( -7.979 -0.254 4.390) 9.111 4.625 ( -2.417 -1.349 -2.610) 3.805 4.625 ( -2.417 -1.349 2.610) 3.805 4.855 ( -8.448 -4.797 -2.002) 9.919 4.855 ( -8.448 -4.797 2.002) 9.919 5.434 ( 2.818 -12.900 -1.539) 13.293 5.434 ( 2.818 -12.900 1.539) 13.293 5.673 ( -6.556 -10.934 -9.401) 15.840 5.673 ( -6.556 -10.934 9.401) 15.840 6.086 ( 7.990 -6.784 -4.515) 11.413 6.086 ( 7.990 -6.784 4.515) 11.413 6.285 ( 0.547 0.934 -1.668) 1.989 6.285 ( 0.547 0.934 1.668) 1.989 6.443 ( -1.477 0.659 -4.018) 4.331 6.443 ( -1.477 0.659 4.018) 4.331 6.515 ( -0.726 6.333 -3.107) 7.092 6.515 ( -0.726 6.333 3.107) 7.092 6.691 ( -2.175 7.217 -4.718) 8.892 6.691 ( -2.175 7.217 4.718) 8.892 6.860 ( -0.685 11.498 -0.725) 11.541 6.860 ( -0.685 11.498 0.725) 11.541 7.074 ( 1.307 8.197 -1.772) 8.488 7.074 ( 1.307 8.197 1.772) 8.488 7.146 ( -0.364 12.104 -1.287) 12.178 7.146 ( -0.364 12.104 1.287) 12.178 7.313 ( 2.531 8.595 -1.487) 9.082 7.313 ( 2.531 8.595 1.487) 9.082 7.349 ( 0.024 11.508 -3.064) 11.909 7.349 ( 0.024 11.508 3.064) 11.909 7.429 ( -0.672 17.891 -3.967) 18.338 7.429 ( -0.672 17.891 3.967) 18.338 7.680 ( -2.642 3.926 -3.820) 6.081 7.680 ( -2.642 3.926 3.820) 6.081 8.013 ( 13.125 1.248 -6.395) 14.653 8.013 ( 13.125 1.248 6.395) 14.653 8.095 ( 7.512 -1.374 -4.938) 9.094 8.095 ( 7.512 -1.374 4.938) 9.094 8.439 ( -2.573 -4.553 -3.272) 6.169 8.439 ( -2.573 -4.553 3.272) 6.169 8.623 ( 1.288 -1.121 -2.940) 3.399 8.623 ( 1.288 -1.121 2.940) 3.399 9.002 ( -3.958 -3.691 -2.749) 6.070 9.002 ( -3.958 -3.691 2.749) 6.070 9.256 ( -11.194 -3.719 -2.267) 12.011 9.256 ( -11.194 -3.719 2.267) 12.011 9.858 ( -1.611 -9.976 -6.831) 12.198 9.858 ( -1.611 -9.976 6.831) 12.198 10.132 ( 1.874 -5.224 -9.192) 10.737 10.132 ( 1.874 -5.224 9.192) 10.737 10.310 ( 7.871 -9.363 -4.789) 13.136 10.310 ( 7.871 -9.363 4.789) 13.136 10.825 ( -10.488 -13.503 -1.705) 17.182 10.825 ( -10.488 -13.503 1.705) 17.182 ======================= Grid point 144 (48/63) ======================= q-point: (-0.50 0.08 -0.50) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.090 ( 0.000 11.627 -0.000) 11.627 1.090 ( 0.000 11.627 0.000) 11.627 1.097 ( -0.000 4.447 -0.000) 4.447 1.097 ( -0.000 4.447 0.000) 4.447 1.184 ( 0.000 5.439 0.000) 5.439 1.184 ( 0.000 5.439 0.000) 5.439 1.274 ( -0.000 5.755 0.000) 5.755 1.274 ( -0.000 5.755 0.000) 5.755 1.564 ( 0.000 0.461 0.000) 0.461 1.564 ( 0.000 0.461 0.000) 0.461 1.703 ( 0.000 -7.843 0.000) 7.843 1.703 ( 0.000 -7.843 0.000) 7.843 2.148 ( 0.000 1.319 -0.000) 1.319 2.148 ( 0.000 1.319 0.000) 1.319 2.255 ( 0.000 14.665 -0.000) 14.665 2.255 ( -0.000 14.665 0.000) 14.665 2.681 ( -0.000 16.862 -0.000) 16.862 2.681 ( 0.000 16.862 0.000) 16.862 2.775 ( 0.000 4.448 0.000) 4.448 2.775 ( 0.000 4.448 0.000) 4.448 3.260 ( 0.000 11.544 -0.000) 11.544 3.260 ( 0.000 11.544 0.000) 11.544 3.520 ( 0.000 18.403 -0.000) 18.403 3.520 ( 0.000 18.403 0.000) 18.403 3.524 ( -0.000 6.480 -0.000) 6.480 3.524 ( -0.000 6.480 0.000) 6.480 3.662 ( -0.000 16.960 -0.000) 16.960 3.662 ( 0.000 16.960 0.000) 16.960 4.236 ( 0.000 0.116 0.000) 0.116 4.236 ( 0.000 0.116 0.000) 0.116 4.324 ( 0.000 0.189 0.000) 0.189 4.324 ( 0.000 0.189 0.000) 0.189 4.678 ( -0.000 0.536 -0.000) 0.536 4.678 ( 0.000 0.536 0.000) 0.536 4.681 ( -0.000 -3.762 0.000) 3.762 4.681 ( 0.000 -3.762 -0.000) 3.762 5.508 ( 0.000 -10.118 0.000) 10.118 5.508 ( 0.000 -10.118 0.000) 10.118 5.565 ( -0.000 -14.471 -0.000) 14.471 5.565 ( 0.000 -14.471 0.000) 14.471 6.188 ( 0.000 -3.021 0.000) 3.021 6.188 ( 0.000 -3.021 0.000) 3.021 6.287 ( 0.000 -8.883 0.000) 8.883 6.287 ( 0.000 -8.883 0.000) 8.883 6.424 ( 0.000 3.348 0.000) 3.348 6.424 ( 0.000 3.348 0.000) 3.348 6.502 ( 0.000 11.719 -0.000) 11.719 6.502 ( 0.000 11.719 0.000) 11.719 6.661 ( 0.000 5.048 0.000) 5.048 6.661 ( 0.000 5.048 0.000) 5.048 6.855 ( 0.000 12.179 0.000) 12.179 6.855 ( 0.000 12.179 0.000) 12.179 7.111 ( 0.000 12.524 0.000) 12.524 7.111 ( 0.000 12.524 0.000) 12.524 7.124 ( -0.000 10.854 0.000) 10.854 7.124 ( 0.000 10.854 0.000) 10.854 7.336 ( 0.000 12.583 -0.000) 12.583 7.336 ( 0.000 12.583 0.000) 12.583 7.351 ( 0.000 12.345 0.000) 12.345 7.351 ( 0.000 12.345 0.000) 12.345 7.420 ( 0.000 11.149 0.000) 11.149 7.420 ( 0.000 11.149 0.000) 11.149 7.646 ( 0.000 2.643 0.000) 2.643 7.646 ( 0.000 2.643 0.000) 2.643 8.203 ( 0.000 0.271 0.000) 0.271 8.203 ( 0.000 0.271 0.000) 0.271 8.282 ( 0.000 -0.651 -0.000) 0.651 8.282 ( 0.000 -0.651 0.000) 0.651 8.347 ( 0.000 -4.533 -0.000) 4.533 8.347 ( -0.000 -4.533 0.000) 4.533 8.581 ( 0.000 -2.439 0.000) 2.439 8.581 ( 0.000 -2.439 0.000) 2.439 9.019 ( 0.000 -4.179 -0.000) 4.179 9.019 ( 0.000 -4.179 0.000) 4.179 9.068 ( -0.000 -3.244 0.000) 3.244 9.068 ( 0.000 -3.244 0.000) 3.244 9.834 ( 0.000 -8.738 0.000) 8.738 9.834 ( 0.000 -8.738 0.000) 8.738 10.126 ( 0.000 -4.968 0.000) 4.968 10.126 ( 0.000 -4.968 0.000) 4.968 10.515 ( 0.000 -11.124 0.000) 11.124 10.515 ( 0.000 -11.124 0.000) 11.124 10.610 ( -0.000 -11.457 0.000) 11.457 10.610 ( 0.000 -11.457 0.000) 11.457 ======================= Grid point 150 (49/63) ======================= q-point: ( 0.00 0.15 -0.50) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( 0.000 0.649 -4.076) 4.128 0.900 ( 0.000 0.649 4.076) 4.128 1.291 ( 0.000 7.976 -7.967) 11.274 1.291 ( 0.000 7.976 7.967) 11.274 1.399 ( 0.000 2.854 -1.466) 3.209 1.399 ( 0.000 2.854 1.466) 3.209 1.458 ( 0.000 13.593 -0.885) 13.622 1.458 ( 0.000 13.593 0.885) 13.622 1.543 ( 0.000 -2.127 -4.957) 5.394 1.543 ( 0.000 -2.127 4.957) 5.394 1.618 ( 0.000 5.869 -2.321) 6.311 1.618 ( 0.000 5.869 2.321) 6.311 2.090 ( 0.000 16.072 -11.068) 19.514 2.090 ( 0.000 16.072 11.068) 19.514 2.579 ( 0.000 14.019 -2.781) 14.292 2.579 ( 0.000 14.019 2.781) 14.292 2.900 ( 0.000 6.612 -0.325) 6.620 2.900 ( 0.000 6.612 0.325) 6.620 3.122 ( 0.000 17.523 -5.894) 18.488 3.122 ( 0.000 17.523 5.894) 18.488 3.504 ( 0.000 24.612 -14.015) 28.323 3.504 ( 0.000 24.612 14.015) 28.323 3.612 ( 0.000 11.052 -2.278) 11.285 3.612 ( 0.000 11.052 2.278) 11.285 3.958 ( 0.000 16.020 -3.601) 16.420 3.958 ( 0.000 16.020 3.601) 16.420 4.150 ( 0.000 21.144 -1.890) 21.229 4.150 ( 0.000 21.144 1.890) 21.229 4.327 ( 0.000 12.853 -2.111) 13.025 4.327 ( 0.000 12.853 2.111) 13.025 4.565 ( 0.000 0.386 -1.635) 1.680 4.565 ( 0.000 0.386 1.635) 1.680 4.702 ( 0.000 1.879 -6.872) 7.124 4.702 ( 0.000 1.879 6.872) 7.124 4.831 ( 0.000 -3.852 -1.894) 4.293 4.831 ( 0.000 -3.852 1.894) 4.293 5.125 ( 0.000 -10.753 -0.765) 10.781 5.125 ( 0.000 -10.753 0.765) 10.781 5.672 ( 0.000 -6.446 -11.564) 13.239 5.672 ( 0.000 -6.446 11.564) 13.239 5.846 ( 0.000 0.826 -1.345) 1.578 5.846 ( 0.000 0.826 1.345) 1.578 6.267 ( 0.000 -4.366 -2.867) 5.223 6.267 ( 0.000 -4.366 2.867) 5.223 6.463 ( 0.000 2.742 -0.485) 2.785 6.463 ( 0.000 2.742 0.485) 2.785 6.650 ( 0.000 5.964 -2.655) 6.528 6.650 ( 0.000 5.964 2.655) 6.528 6.935 ( 0.000 10.714 -4.056) 11.457 6.935 ( 0.000 10.714 4.056) 11.457 7.045 ( 0.000 6.584 -1.465) 6.745 7.045 ( 0.000 6.584 1.465) 6.745 7.164 ( 0.000 5.032 -5.129) 7.186 7.164 ( 0.000 5.032 5.129) 7.186 7.305 ( 0.000 4.292 -0.397) 4.310 7.305 ( 0.000 4.292 0.397) 4.310 7.445 ( 0.000 11.385 -1.383) 11.469 7.445 ( 0.000 11.385 1.383) 11.469 7.673 ( 0.000 1.166 -3.593) 3.778 7.673 ( 0.000 1.166 3.593) 3.778 7.717 ( 0.000 18.589 -0.623) 18.600 7.717 ( 0.000 18.589 0.623) 18.600 7.897 ( 0.000 0.482 -4.467) 4.493 7.897 ( 0.000 0.482 4.467) 4.493 7.904 ( 0.000 1.012 -5.822) 5.909 7.904 ( 0.000 1.012 5.822) 5.909 7.990 ( 0.000 8.921 -2.387) 9.235 7.990 ( 0.000 8.921 2.387) 9.235 8.323 ( 0.000 -8.085 -1.163) 8.168 8.323 ( 0.000 -8.085 1.163) 8.168 8.587 ( 0.000 0.736 -7.791) 7.825 8.587 ( 0.000 0.736 7.791) 7.825 8.967 ( 0.000 -6.558 -4.389) 7.891 8.967 ( 0.000 -6.558 4.389) 7.891 9.312 ( 0.000 -6.066 -3.310) 6.910 9.312 ( 0.000 -6.066 3.310) 6.910 9.509 ( 0.000 -19.616 -0.717) 19.629 9.509 ( 0.000 -19.616 0.717) 19.629 9.931 ( 0.000 -7.086 -8.140) 10.792 9.931 ( 0.000 -7.086 8.140) 10.792 10.071 ( 0.000 -10.674 -2.224) 10.904 10.071 ( 0.000 -10.674 2.224) 10.904 10.622 ( 0.000 -15.034 -3.966) 15.548 10.622 ( 0.000 -15.034 3.966) 15.548 ======================= Grid point 152 (50/63) ======================= q-point: ( 0.25 0.15 -0.50) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.006 ( 8.303 0.779 -1.665) 8.504 1.006 ( 8.303 0.779 1.665) 8.504 1.287 ( -1.101 5.784 -2.730) 6.490 1.287 ( -1.101 5.784 2.730) 6.490 1.390 ( -1.364 6.797 -2.107) 7.245 1.390 ( -1.364 6.797 2.107) 7.245 1.433 ( -0.454 6.346 -2.007) 6.671 1.433 ( -0.454 6.346 2.007) 6.671 1.564 ( 1.496 1.589 -2.869) 3.604 1.564 ( 1.496 1.589 2.869) 3.604 1.619 ( -0.109 5.347 -0.727) 5.397 1.619 ( -0.109 5.347 0.727) 5.397 2.190 ( 6.728 12.625 -9.338) 17.084 2.190 ( 6.728 12.625 9.338) 17.084 2.584 ( 0.027 13.845 -2.385) 14.048 2.584 ( 0.027 13.845 2.385) 14.048 2.858 ( -1.855 8.747 -5.256) 10.372 2.858 ( -1.855 8.747 5.256) 10.372 3.067 ( -4.915 12.407 -6.547) 14.865 3.067 ( -4.915 12.407 6.547) 14.865 3.559 ( 5.019 22.215 -11.903) 25.698 3.559 ( 5.019 22.215 11.903) 25.698 3.707 ( 7.432 15.009 -7.590) 18.387 3.707 ( 7.432 15.009 7.590) 18.387 3.914 ( -2.955 18.170 -7.186) 19.762 3.914 ( -2.955 18.170 7.186) 19.762 4.157 ( -0.937 19.128 -6.425) 20.200 4.157 ( -0.937 19.128 6.425) 20.200 4.300 ( -1.786 12.007 -2.875) 12.475 4.300 ( -1.786 12.007 2.875) 12.475 4.519 ( -6.681 2.101 -3.557) 7.855 4.519 ( -6.681 2.101 3.557) 7.855 4.615 ( -2.963 2.059 -4.188) 5.528 4.615 ( -2.963 2.059 4.188) 5.528 4.781 ( -3.712 -1.289 -0.800) 4.010 4.781 ( -3.712 -1.289 0.800) 4.010 5.194 ( 5.407 -8.949 -2.061) 10.657 5.194 ( 5.407 -8.949 2.061) 10.657 5.526 ( -8.620 -3.474 -8.900) 12.868 5.526 ( -8.620 -3.474 8.900) 12.868 5.977 ( 7.378 -3.288 -4.471) 9.232 5.977 ( 7.378 -3.288 4.471) 9.232 6.213 ( -4.054 -5.083 -2.808) 7.082 6.213 ( -4.054 -5.083 2.808) 7.082 6.485 ( 2.177 3.910 -0.457) 4.499 6.485 ( 2.177 3.910 0.457) 4.499 6.668 ( 0.377 5.574 -1.644) 5.823 6.668 ( 0.377 5.574 1.644) 5.823 6.888 ( -3.758 10.692 -4.182) 12.080 6.888 ( -3.758 10.692 4.182) 12.080 7.043 ( 0.117 7.226 -1.542) 7.390 7.043 ( 0.117 7.226 1.542) 7.390 7.199 ( 4.400 4.192 -4.129) 7.347 7.199 ( 4.400 4.192 4.129) 7.347 7.370 ( 1.341 6.572 -0.785) 6.754 7.370 ( 1.341 6.572 0.785) 6.754 7.466 ( 2.222 9.788 -0.732) 10.064 7.466 ( 2.222 9.788 0.732) 10.064 7.642 ( -0.775 4.064 -3.231) 5.249 7.642 ( -0.775 4.064 3.231) 5.249 7.723 ( 0.698 16.463 -2.557) 16.675 7.723 ( 0.698 16.463 2.557) 16.675 7.864 ( -3.831 9.840 -3.245) 11.047 7.864 ( -3.831 9.840 3.245) 11.047 8.024 ( 9.395 -3.002 -2.697) 10.225 8.024 ( 9.395 -3.002 2.697) 10.225 8.049 ( 5.706 -0.728 -5.819) 8.182 8.049 ( 5.706 -0.728 5.819) 8.182 8.311 ( -1.555 -6.324 -1.975) 6.805 8.311 ( -1.555 -6.324 1.975) 6.805 8.596 ( -0.857 -1.494 -4.055) 4.406 8.596 ( -0.857 -1.494 4.055) 4.406 8.898 ( -3.704 -6.053 -3.185) 7.779 8.898 ( -3.704 -6.053 3.185) 7.779 9.156 ( -9.481 -5.281 -1.368) 10.938 9.156 ( -9.481 -5.281 1.368) 10.938 9.578 ( 2.224 -15.530 -6.043) 16.812 9.578 ( 2.224 -15.530 6.043) 16.812 10.007 ( 2.261 -6.972 -7.016) 10.146 10.007 ( 2.261 -6.972 7.016) 10.146 10.073 ( 4.683 -12.413 -3.986) 13.853 10.073 ( 4.683 -12.413 3.986) 13.853 10.521 ( -8.468 -14.144 -2.205) 16.632 10.521 ( -8.468 -14.144 2.205) 16.632 ======================= Grid point 154 (51/63) ======================= q-point: (-0.50 0.15 -0.50) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.157 ( 0.000 2.331 -0.000) 2.331 1.157 ( 0.000 2.331 0.000) 2.331 1.234 ( -0.000 1.486 -0.000) 1.486 1.234 ( -0.000 1.486 0.000) 1.486 1.354 ( 0.000 8.068 0.000) 8.068 1.354 ( 0.000 8.068 0.000) 8.068 1.448 ( 0.000 4.921 -0.000) 4.921 1.448 ( 0.000 4.921 0.000) 4.921 1.590 ( 0.000 3.017 0.000) 3.017 1.590 ( 0.000 3.017 0.000) 3.017 1.610 ( 0.000 4.115 0.000) 4.115 1.610 ( 0.000 4.115 0.000) 4.115 2.279 ( 0.000 10.924 -0.000) 10.924 2.279 ( 0.000 10.924 0.000) 10.924 2.567 ( 0.000 15.143 -0.000) 15.143 2.567 ( 0.000 15.143 0.000) 15.143 2.903 ( 0.000 8.319 -0.000) 8.319 2.903 ( 0.000 8.319 0.000) 8.319 2.942 ( -0.000 7.647 0.000) 7.647 2.942 ( 0.000 7.647 0.000) 7.647 3.646 ( 0.000 21.602 0.000) 21.602 3.646 ( 0.000 21.602 0.000) 21.602 3.810 ( 0.000 19.184 0.000) 19.184 3.810 ( 0.000 19.184 0.000) 19.184 3.917 ( 0.000 17.645 -0.000) 17.645 3.917 ( 0.000 17.645 0.000) 17.645 4.072 ( 0.000 19.247 0.000) 19.247 4.072 ( 0.000 19.247 0.000) 19.247 4.292 ( 0.000 6.857 0.000) 6.857 4.292 ( 0.000 6.857 0.000) 6.857 4.399 ( 0.000 8.708 0.000) 8.708 4.399 ( 0.000 8.708 0.000) 8.708 4.607 ( 0.000 -2.390 0.000) 2.390 4.607 ( 0.000 -2.390 0.000) 2.390 4.722 ( 0.000 4.493 0.000) 4.493 4.722 ( 0.000 4.493 0.000) 4.493 5.308 ( 0.000 -9.686 -0.000) 9.686 5.308 ( 0.000 -9.686 0.000) 9.686 5.379 ( -0.000 -1.649 -0.000) 1.649 5.379 ( -0.000 -1.649 0.000) 1.649 6.111 ( 0.000 -7.361 -0.000) 7.361 6.111 ( 0.000 -7.361 0.000) 7.361 6.116 ( -0.000 -2.696 -0.000) 2.696 6.116 ( -0.000 -2.696 0.000) 2.696 6.527 ( 0.000 5.693 0.000) 5.693 6.527 ( 0.000 5.693 0.000) 5.693 6.656 ( 0.000 3.847 0.000) 3.847 6.656 ( 0.000 3.847 0.000) 3.847 6.838 ( 0.000 10.584 0.000) 10.584 6.838 ( 0.000 10.584 0.000) 10.584 7.045 ( 0.000 7.402 0.000) 7.402 7.045 ( 0.000 7.402 0.000) 7.402 7.297 ( 0.000 4.544 0.000) 4.544 7.297 ( 0.000 4.544 0.000) 4.544 7.338 ( 0.000 7.415 -0.000) 7.415 7.338 ( -0.000 7.415 0.000) 7.415 7.493 ( 0.000 8.982 0.000) 8.982 7.493 ( 0.000 8.982 0.000) 8.982 7.646 ( 0.000 7.941 0.000) 7.941 7.646 ( 0.000 7.941 0.000) 7.941 7.751 ( -0.000 12.465 -0.000) 12.465 7.751 ( -0.000 12.465 0.000) 12.465 7.791 ( 0.000 14.694 -0.000) 14.694 7.791 ( 0.000 14.694 0.000) 14.694 8.147 ( 0.000 -9.856 -0.000) 9.856 8.147 ( 0.000 -9.856 0.000) 9.856 8.195 ( 0.000 -8.314 -0.000) 8.314 8.195 ( 0.000 -8.314 0.000) 8.314 8.259 ( 0.000 1.025 -0.000) 1.025 8.259 ( 0.000 1.025 0.000) 1.025 8.530 ( 0.000 -2.925 0.000) 2.925 8.530 ( 0.000 -2.925 0.000) 2.925 8.907 ( 0.000 -6.176 0.000) 6.176 8.907 ( 0.000 -6.176 0.000) 6.176 9.003 ( 0.000 -2.157 0.000) 2.157 9.003 ( 0.000 -2.157 0.000) 2.157 9.595 ( 0.000 -13.324 0.000) 13.324 9.595 ( 0.000 -13.324 0.000) 13.324 9.997 ( 0.000 -7.723 0.000) 7.723 9.997 ( 0.000 -7.723 0.000) 7.723 10.249 ( 0.000 -12.491 0.000) 12.491 10.249 ( 0.000 -12.491 0.000) 12.491 10.335 ( -0.000 -13.729 0.000) 13.729 10.335 ( 0.000 -13.729 0.000) 13.729 ======================= Grid point 160 (52/63) ======================= q-point: ( 0.00 0.23 -0.50) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.878 ( 0.000 -2.546 -1.848) 3.146 0.878 ( 0.000 -2.546 1.848) 3.146 1.383 ( 0.000 2.195 -2.788) 3.548 1.383 ( 0.000 2.195 2.788) 3.548 1.427 ( 0.000 -1.389 -3.484) 3.750 1.427 ( 0.000 -1.389 3.484) 3.750 1.474 ( 0.000 -1.706 -2.786) 3.267 1.474 ( 0.000 -1.706 2.786) 3.267 1.745 ( 0.000 13.440 -0.435) 13.447 1.745 ( 0.000 13.440 0.435) 13.447 1.824 ( 0.000 11.170 -1.759) 11.308 1.824 ( 0.000 11.170 1.759) 11.308 2.482 ( 0.000 20.874 -7.818) 22.290 2.482 ( 0.000 20.874 7.818) 22.290 2.851 ( 0.000 12.616 -2.504) 12.862 2.851 ( 0.000 12.616 2.504) 12.862 3.087 ( 0.000 11.901 -0.004) 11.901 3.087 ( 0.000 11.901 0.004) 11.901 3.385 ( 0.000 9.226 -6.557) 11.319 3.385 ( 0.000 9.226 6.557) 11.319 3.668 ( 0.000 2.622 -3.351) 4.255 3.668 ( 0.000 2.622 3.351) 4.255 4.161 ( 0.000 25.118 -5.183) 25.647 4.161 ( 0.000 25.118 5.183) 25.647 4.237 ( 0.000 7.105 -4.782) 8.565 4.237 ( 0.000 7.105 4.782) 8.565 4.432 ( 0.000 6.115 -6.429) 8.873 4.432 ( 0.000 6.115 6.429) 8.873 4.511 ( 0.000 -1.482 -5.278) 5.482 4.511 ( 0.000 -1.482 5.278) 5.482 4.583 ( 0.000 3.128 -6.190) 6.935 4.583 ( 0.000 3.128 6.190) 6.935 4.749 ( 0.000 8.166 -1.251) 8.261 4.749 ( 0.000 8.166 1.251) 8.261 4.962 ( 0.000 11.666 -10.669) 15.809 4.962 ( 0.000 11.666 10.669) 15.809 5.061 ( 0.000 5.538 -7.194) 9.079 5.061 ( 0.000 5.538 7.194) 9.079 5.614 ( 0.000 4.315 -1.455) 4.553 5.614 ( 0.000 4.315 1.455) 4.553 5.927 ( 0.000 6.358 -0.318) 6.366 5.927 ( 0.000 6.358 0.318) 6.366 6.165 ( 0.000 -5.095 -2.135) 5.524 6.165 ( 0.000 -5.095 2.135) 5.524 6.538 ( 0.000 4.216 -0.300) 4.226 6.538 ( 0.000 4.216 0.300) 4.226 6.746 ( 0.000 3.633 -3.155) 4.812 6.746 ( 0.000 3.633 3.155) 4.812 7.097 ( 0.000 4.708 -0.291) 4.717 7.097 ( 0.000 4.708 0.291) 4.717 7.142 ( 0.000 3.214 -1.262) 3.453 7.142 ( 0.000 3.214 1.262) 3.453 7.329 ( 0.000 9.202 -2.550) 9.549 7.329 ( 0.000 9.202 2.550) 9.549 7.392 ( 0.000 5.162 -0.410) 5.178 7.392 ( 0.000 5.162 0.410) 5.178 7.548 ( 0.000 -2.812 -0.958) 2.971 7.548 ( 0.000 -2.812 0.958) 2.971 7.716 ( 0.000 2.476 -2.856) 3.779 7.716 ( 0.000 2.476 2.856) 3.779 7.754 ( 0.000 -8.333 -1.920) 8.551 7.754 ( 0.000 -8.333 1.920) 8.551 7.835 ( 0.000 -7.030 -0.157) 7.032 7.835 ( 0.000 -7.030 0.157) 7.032 7.996 ( 0.000 3.845 -0.562) 3.886 7.996 ( 0.000 3.845 0.562) 3.886 8.145 ( 0.000 4.054 -0.650) 4.105 8.145 ( 0.000 4.054 0.650) 4.105 8.241 ( 0.000 2.660 -5.657) 6.252 8.241 ( 0.000 2.660 5.657) 6.252 8.627 ( 0.000 3.074 -6.851) 7.509 8.627 ( 0.000 3.074 6.851) 7.509 8.804 ( 0.000 -8.597 -2.330) 8.907 8.804 ( 0.000 -8.597 2.330) 8.907 9.154 ( 0.000 -12.717 -2.372) 12.937 9.154 ( 0.000 -12.717 2.372) 12.937 9.231 ( 0.000 -1.760 -2.297) 2.894 9.231 ( 0.000 -1.760 2.297) 2.894 9.738 ( 0.000 -11.573 -6.597) 13.321 9.738 ( 0.000 -11.573 6.597) 13.321 9.856 ( 0.000 -9.501 -1.395) 9.603 9.856 ( 0.000 -9.501 1.395) 9.603 10.361 ( 0.000 -10.748 -5.861) 12.242 10.361 ( 0.000 -10.748 5.861) 12.242 ======================= Grid point 162 (53/63) ======================= q-point: ( 0.25 0.23 -0.50) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.984 ( 8.671 -2.636 -0.650) 9.086 0.984 ( 8.671 -2.636 0.650) 9.086 1.343 ( -4.682 0.102 -2.436) 5.279 1.343 ( -4.682 0.102 2.436) 5.279 1.426 ( 0.764 -1.368 -3.930) 4.231 1.426 ( 0.764 -1.368 3.930) 4.231 1.465 ( -0.826 0.379 -0.711) 1.154 1.465 ( -0.826 0.379 0.711) 1.154 1.734 ( -0.575 11.320 -0.673) 11.354 1.734 ( -0.575 11.320 0.673) 11.354 1.836 ( 0.702 12.324 -1.095) 12.393 1.836 ( 0.702 12.324 1.095) 12.393 2.521 ( 3.176 18.497 -6.765) 19.949 2.521 ( 3.176 18.497 6.765) 19.949 2.860 ( 0.907 12.896 -3.819) 13.480 2.860 ( 0.907 12.896 3.819) 13.480 3.078 ( -1.181 12.920 -1.974) 13.123 3.078 ( -1.181 12.920 1.974) 13.123 3.256 ( -8.993 7.185 -7.110) 13.530 3.256 ( -8.993 7.185 7.110) 13.530 3.762 ( 7.747 3.850 -3.063) 9.177 3.762 ( 7.747 3.850 3.063) 9.177 4.145 ( -2.325 10.246 -2.652) 10.836 4.145 ( -2.325 10.246 2.652) 10.836 4.257 ( 1.549 14.731 -5.462) 15.787 4.257 ( 1.549 14.731 5.462) 15.787 4.413 ( -0.894 8.660 -5.805) 10.464 4.413 ( -0.894 8.660 5.805) 10.464 4.505 ( -1.225 5.534 -1.074) 5.769 4.505 ( -1.225 5.534 1.074) 5.769 4.588 ( -0.828 6.151 -2.615) 6.735 4.588 ( -0.828 6.151 2.615) 6.735 4.733 ( -0.224 2.863 -4.803) 5.596 4.733 ( -0.224 2.863 4.803) 5.596 4.869 ( -4.133 12.024 -6.945) 14.488 4.869 ( -4.133 12.024 6.945) 14.488 5.164 ( 5.905 7.450 -5.257) 10.863 5.164 ( 5.905 7.450 5.257) 10.863 5.550 ( -5.199 7.426 -2.507) 9.405 5.550 ( -5.199 7.426 2.507) 9.405 5.972 ( 3.061 2.820 -2.671) 4.946 5.972 ( 3.061 2.820 2.671) 4.946 6.131 ( -2.180 -2.042 -2.662) 4.001 6.131 ( -2.180 -2.042 2.662) 4.001 6.571 ( 3.250 4.157 -0.172) 5.279 6.571 ( 3.250 4.157 0.172) 5.279 6.760 ( -0.234 3.680 -1.292) 3.908 6.760 ( -0.234 3.680 1.292) 3.908 7.068 ( -3.288 5.624 -1.712) 6.736 7.068 ( -3.288 5.624 1.712) 6.736 7.161 ( 1.844 3.798 -1.475) 4.472 7.161 ( 1.844 3.798 1.475) 4.472 7.286 ( -0.013 4.897 -2.009) 5.293 7.286 ( -0.013 4.897 2.009) 5.293 7.469 ( 1.292 4.459 -3.536) 5.836 7.469 ( 1.292 4.459 3.536) 5.836 7.562 ( 3.592 -4.011 -3.799) 6.590 7.562 ( 3.592 -4.011 3.799) 6.590 7.681 ( -2.052 1.180 -2.218) 3.244 7.681 ( -2.052 1.180 2.218) 3.244 7.806 ( 2.836 -9.788 -1.350) 10.280 7.806 ( 2.836 -9.788 1.350) 10.280 7.862 ( 1.904 -8.289 -2.015) 8.741 7.862 ( 1.904 -8.289 2.015) 8.741 7.999 ( 0.527 6.073 -1.023) 6.181 7.999 ( 0.527 6.073 1.023) 6.181 8.141 ( -0.617 5.555 -0.666) 5.629 8.141 ( -0.617 5.555 0.666) 5.629 8.274 ( 3.088 2.402 -4.927) 6.291 8.274 ( 3.088 2.402 4.927) 6.291 8.573 ( -6.035 -0.332 -6.102) 8.589 8.573 ( -6.035 -0.332 6.102) 8.589 8.774 ( -0.341 -5.224 -4.519) 6.915 8.774 ( -0.341 -5.224 4.519) 6.915 9.061 ( -5.146 -4.187 -2.737) 7.176 9.061 ( -5.146 -4.187 2.737) 7.176 9.310 ( 3.238 -8.603 -5.667) 10.799 9.310 ( 3.238 -8.603 5.667) 10.799 9.771 ( 1.117 -13.972 -3.725) 14.503 9.771 ( 1.117 -13.972 3.725) 14.503 9.890 ( 5.141 -6.952 -2.281) 8.942 9.890 ( 5.141 -6.952 2.281) 8.942 10.276 ( -7.389 -9.788 -5.780) 13.557 10.276 ( -7.389 -9.788 5.780) 13.557 ======================= Grid point 164 (54/63) ======================= q-point: (-0.50 0.23 -0.50) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.184 ( 0.000 -5.150 -0.000) 5.150 1.184 ( 0.000 -5.150 0.000) 5.150 1.194 ( -0.000 0.982 -0.000) 0.982 1.194 ( -0.000 0.982 0.000) 0.982 1.445 ( -0.000 -1.024 0.000) 1.024 1.445 ( 0.000 -1.024 0.000) 1.024 1.447 ( -0.000 1.395 -0.000) 1.395 1.447 ( 0.000 1.395 -0.000) 1.395 1.728 ( 0.000 9.747 0.000) 9.747 1.728 ( 0.000 9.747 0.000) 9.747 1.844 ( 0.000 13.004 0.000) 13.004 1.844 ( 0.000 13.004 0.000) 13.004 2.572 ( 0.000 16.786 -0.000) 16.786 2.572 ( 0.000 16.786 0.000) 16.786 2.874 ( 0.000 14.602 -0.000) 14.602 2.874 ( 0.000 14.602 0.000) 14.602 3.062 ( 0.000 5.280 -0.000) 5.280 3.062 ( 0.000 5.280 0.000) 5.280 3.125 ( 0.000 12.968 -0.000) 12.968 3.125 ( -0.000 12.968 0.000) 12.968 3.912 ( 0.000 4.000 0.000) 4.000 3.912 ( 0.000 4.000 0.000) 4.000 4.069 ( 0.000 4.121 -0.000) 4.121 4.069 ( 0.000 4.121 0.000) 4.121 4.270 ( 0.000 12.685 -0.000) 12.685 4.270 ( 0.000 12.685 0.000) 12.685 4.419 ( 0.000 9.799 -0.000) 9.799 4.419 ( 0.000 9.799 0.000) 9.799 4.495 ( 0.000 12.980 -0.000) 12.980 4.495 ( 0.000 12.980 0.000) 12.980 4.539 ( 0.000 4.386 0.000) 4.386 4.539 ( -0.000 4.386 0.000) 4.386 4.749 ( 0.000 17.258 0.000) 17.258 4.749 ( 0.000 17.258 0.000) 17.258 4.820 ( 0.000 0.527 -0.000) 0.527 4.820 ( 0.000 0.527 0.000) 0.527 5.259 ( 0.000 8.690 -0.000) 8.690 5.259 ( 0.000 8.690 0.000) 8.690 5.459 ( -0.000 8.851 0.000) 8.851 5.459 ( 0.000 8.851 0.000) 8.851 6.010 ( 0.000 -1.486 0.000) 1.486 6.010 ( 0.000 -1.486 0.000) 1.486 6.105 ( 0.000 2.318 0.000) 2.318 6.105 ( 0.000 2.318 0.000) 2.318 6.642 ( 0.000 5.218 0.000) 5.218 6.642 ( 0.000 5.218 0.000) 5.218 6.727 ( 0.000 3.556 0.000) 3.556 6.727 ( 0.000 3.556 0.000) 3.556 7.018 ( 0.000 5.650 0.000) 5.650 7.018 ( 0.000 5.650 0.000) 5.650 7.177 ( 0.000 5.385 0.000) 5.385 7.177 ( 0.000 5.385 0.000) 5.385 7.329 ( 0.000 -1.159 -0.000) 1.159 7.329 ( 0.000 -1.159 0.000) 1.159 7.436 ( 0.000 2.713 0.000) 2.713 7.436 ( 0.000 2.713 0.000) 2.713 7.640 ( 0.000 1.207 -0.000) 1.207 7.640 ( 0.000 1.207 0.000) 1.207 7.662 ( 0.000 -3.729 -0.000) 3.729 7.662 ( -0.000 -3.729 0.000) 3.729 7.840 ( 0.000 -9.094 0.000) 9.094 7.840 ( 0.000 -9.094 0.000) 9.094 7.876 ( 0.000 -8.019 -0.000) 8.019 7.876 ( 0.000 -8.019 0.000) 8.019 8.020 ( 0.000 2.998 -0.000) 2.998 8.020 ( 0.000 2.998 0.000) 2.998 8.124 ( 0.000 6.852 0.000) 6.852 8.124 ( 0.000 6.852 0.000) 6.852 8.355 ( 0.000 6.055 -0.000) 6.055 8.355 ( 0.000 6.055 0.000) 6.055 8.437 ( 0.000 -4.869 -0.000) 4.869 8.437 ( -0.000 -4.869 0.000) 4.869 8.792 ( 0.000 -4.096 0.000) 4.096 8.792 ( 0.000 -4.096 0.000) 4.096 8.988 ( 0.000 -0.404 0.000) 0.404 8.988 ( 0.000 -0.404 0.000) 0.404 9.342 ( 0.000 -9.814 0.000) 9.814 9.342 ( 0.000 -9.814 0.000) 9.814 9.773 ( 0.000 -13.452 -0.000) 13.452 9.773 ( 0.000 -13.452 0.000) 13.452 10.073 ( 0.000 -5.035 -0.000) 5.035 10.073 ( 0.000 -5.035 0.000) 5.035 10.077 ( -0.000 -11.134 -0.000) 11.134 10.077 ( 0.000 -11.134 0.000) 11.134 ======================= Grid point 170 (55/63) ======================= q-point: ( 0.00 0.31 -0.50) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.809 ( 0.000 -3.823 -0.849) 3.916 0.809 ( 0.000 -3.823 0.849) 3.916 1.351 ( 0.000 -4.140 -3.844) 5.650 1.351 ( 0.000 -4.140 3.844) 5.650 1.407 ( 0.000 -0.006 -0.727) 0.727 1.407 ( 0.000 -0.006 0.727) 0.727 1.470 ( 0.000 -0.081 -1.091) 1.095 1.470 ( 0.000 -0.081 1.091) 1.095 1.997 ( 0.000 10.710 -0.357) 10.716 1.997 ( 0.000 10.710 0.357) 10.716 2.044 ( 0.000 9.896 -1.307) 9.982 2.044 ( 0.000 9.896 1.307) 9.982 2.919 ( 0.000 20.816 -4.853) 21.374 2.919 ( 0.000 20.816 4.853) 21.374 3.099 ( 0.000 11.588 -0.885) 11.622 3.099 ( 0.000 11.588 0.885) 11.622 3.387 ( 0.000 16.363 -1.069) 16.398 3.387 ( 0.000 16.363 1.069) 16.398 3.535 ( 0.000 5.920 -4.943) 7.712 3.535 ( 0.000 5.920 4.943) 7.712 3.708 ( 0.000 1.395 -1.727) 2.220 3.708 ( 0.000 1.395 1.727) 2.220 4.152 ( 0.000 -6.566 -2.749) 7.119 4.152 ( 0.000 -6.566 2.749) 7.119 4.321 ( 0.000 -10.369 -6.265) 12.115 4.321 ( 0.000 -10.369 6.265) 12.115 4.453 ( 0.000 -1.237 -0.524) 1.343 4.453 ( 0.000 -1.237 0.524) 1.343 4.579 ( 0.000 2.610 -2.354) 3.515 4.579 ( 0.000 2.610 2.354) 3.515 4.708 ( 0.000 6.010 -10.635) 12.216 4.708 ( 0.000 6.010 10.635) 12.216 4.898 ( 0.000 2.964 -3.419) 4.525 4.898 ( 0.000 2.964 3.419) 4.525 5.124 ( 0.000 9.567 -1.588) 9.698 5.124 ( 0.000 9.567 1.588) 9.698 5.344 ( 0.000 18.497 -2.639) 18.685 5.344 ( 0.000 18.497 2.639) 18.685 5.845 ( 0.000 12.099 -1.505) 12.192 5.845 ( 0.000 12.099 1.505) 12.192 5.936 ( 0.000 -10.137 -2.393) 10.416 5.936 ( 0.000 -10.137 2.393) 10.416 6.201 ( 0.000 12.083 -2.595) 12.358 6.201 ( 0.000 12.083 2.595) 12.358 6.642 ( 0.000 5.924 -1.141) 6.033 6.642 ( 0.000 5.924 1.141) 6.033 6.827 ( 0.000 5.565 -2.437) 6.075 6.827 ( 0.000 5.565 2.437) 6.075 7.117 ( 0.000 -5.507 -3.034) 6.288 7.117 ( 0.000 -5.507 3.034) 6.288 7.201 ( 0.000 3.750 -1.244) 3.951 7.201 ( 0.000 3.750 1.244) 3.951 7.334 ( 0.000 -7.489 -0.778) 7.529 7.334 ( 0.000 -7.489 0.778) 7.529 7.504 ( 0.000 3.619 -0.059) 3.620 7.504 ( 0.000 3.619 0.059) 3.620 7.536 ( 0.000 1.776 -4.213) 4.572 7.536 ( 0.000 1.776 4.213) 4.572 7.615 ( 0.000 -1.327 -1.012) 1.669 7.615 ( 0.000 -1.327 1.012) 1.669 7.669 ( 0.000 0.528 -1.482) 1.574 7.669 ( 0.000 0.528 1.482) 1.574 7.806 ( 0.000 1.110 -3.197) 3.384 7.806 ( 0.000 1.110 3.197) 3.384 8.001 ( 0.000 -0.526 -2.326) 2.384 8.001 ( 0.000 -0.526 2.326) 2.384 8.205 ( 0.000 1.006 -4.333) 4.448 8.205 ( 0.000 1.006 4.333) 4.448 8.320 ( 0.000 4.061 -7.401) 8.441 8.320 ( 0.000 4.061 7.401) 8.441 8.605 ( 0.000 -6.908 -3.643) 7.810 8.605 ( 0.000 -6.908 3.643) 7.810 8.727 ( 0.000 2.601 -5.195) 5.810 8.727 ( 0.000 2.601 5.195) 5.810 8.979 ( 0.000 -5.562 -0.753) 5.613 8.979 ( 0.000 -5.562 0.753) 5.613 9.202 ( 0.000 -2.616 -3.261) 4.181 9.202 ( 0.000 -2.616 3.261) 4.181 9.483 ( 0.000 -12.395 -1.532) 12.489 9.483 ( 0.000 -12.395 1.532) 12.489 9.686 ( 0.000 -6.810 -1.958) 7.086 9.686 ( 0.000 -6.810 1.958) 7.086 10.145 ( 0.000 -10.875 -5.235) 12.069 10.145 ( 0.000 -10.875 5.235) 12.069 ======================= Grid point 172 (56/63) ======================= q-point: ( 0.25 0.31 -0.50) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.913 ( 8.382 -3.869 -1.433) 9.342 0.913 ( 8.382 -3.869 1.433) 9.342 1.307 ( -4.883 -2.945 -2.454) 6.208 1.307 ( -4.883 -2.945 2.454) 6.208 1.402 ( 0.692 -0.975 -0.918) 1.508 1.402 ( 0.692 -0.975 0.918) 1.508 1.466 ( -0.638 -0.418 -1.102) 1.341 1.466 ( -0.638 -0.418 1.102) 1.341 1.966 ( -1.611 10.739 -0.518) 10.871 1.966 ( -1.611 10.739 0.518) 10.871 2.073 ( 1.477 10.263 -0.722) 10.394 2.073 ( 1.477 10.263 0.722) 10.394 2.918 ( 0.645 19.252 -4.850) 19.863 2.918 ( 0.645 19.252 4.850) 19.863 3.116 ( 1.439 12.020 -0.959) 12.144 3.116 ( 1.439 12.020 0.959) 12.144 3.361 ( -9.116 10.557 -3.985) 14.506 3.361 ( -9.116 10.557 3.985) 14.506 3.419 ( -0.541 12.527 -0.814) 12.565 3.419 ( -0.541 12.527 0.814) 12.565 3.811 ( 7.106 1.171 -1.697) 7.399 3.811 ( 7.106 1.171 1.697) 7.399 4.114 ( -2.007 -5.313 -2.337) 6.142 4.114 ( -2.007 -5.313 2.337) 6.142 4.344 ( -2.536 -8.337 -5.859) 10.500 4.344 ( -2.536 -8.337 5.859) 10.500 4.452 ( -0.299 -1.869 -1.794) 2.608 4.452 ( -0.299 -1.869 1.794) 2.608 4.519 ( 0.474 -1.786 -9.167) 9.352 4.519 ( 0.474 -1.786 9.167) 9.352 4.744 ( -1.436 -0.896 -4.548) 4.853 4.744 ( -1.436 -0.896 4.548) 4.853 4.898 ( 1.282 12.475 -1.953) 12.692 4.898 ( 1.282 12.475 1.953) 12.692 5.134 ( 1.017 14.232 -2.452) 14.478 5.134 ( 1.017 14.232 2.452) 14.478 5.399 ( 5.270 13.412 -4.113) 14.986 5.399 ( 5.270 13.412 4.113) 14.986 5.737 ( -6.629 2.739 -1.702) 7.372 5.737 ( -6.629 2.739 1.702) 7.372 6.050 ( 5.661 6.204 -0.303) 8.404 6.050 ( 5.661 6.204 0.303) 8.404 6.222 ( 1.272 10.973 -1.942) 11.216 6.222 ( 1.272 10.973 1.942) 11.216 6.655 ( 2.408 4.078 -1.382) 4.933 6.655 ( 2.408 4.078 1.382) 4.933 6.833 ( -0.032 4.008 -1.360) 4.233 6.833 ( -0.032 4.008 1.360) 4.233 7.078 ( -3.221 -5.289 -3.503) 7.115 7.078 ( -3.221 -5.289 3.503) 7.115 7.201 ( -1.246 -0.687 -2.552) 2.922 7.201 ( -1.246 -0.687 2.552) 2.922 7.326 ( -0.864 -3.958 -2.280) 4.648 7.326 ( -0.864 -3.958 2.280) 4.648 7.454 ( -1.002 2.044 -1.604) 2.785 7.454 ( -1.002 2.044 1.604) 2.785 7.549 ( -0.853 0.903 -3.800) 3.998 7.549 ( -0.853 0.903 3.800) 3.998 7.626 ( 1.008 0.762 -1.555) 2.004 7.626 ( 1.008 0.762 1.555) 2.004 7.680 ( 1.699 -0.540 -3.058) 3.539 7.680 ( 1.699 -0.540 3.058) 3.539 7.789 ( -0.454 -1.926 -4.190) 4.634 7.789 ( -0.454 -1.926 4.190) 4.634 8.060 ( 2.661 1.517 -1.024) 3.230 8.060 ( 2.661 1.517 1.024) 3.230 8.199 ( -0.107 0.169 -3.528) 3.534 8.199 ( -0.107 0.169 3.528) 3.534 8.338 ( 1.808 3.343 -7.908) 8.774 8.338 ( 1.808 3.343 7.908) 8.774 8.535 ( -5.687 -4.213 -2.885) 7.643 8.535 ( -5.687 -4.213 2.885) 7.643 8.738 ( 1.353 1.454 -3.723) 4.220 8.738 ( 1.353 1.454 3.723) 4.220 8.962 ( -1.586 -4.906 -1.670) 5.420 8.962 ( -1.586 -4.906 1.670) 5.420 9.211 ( 0.381 -3.199 -2.913) 4.343 9.211 ( 0.381 -3.199 2.913) 4.343 9.489 ( 0.411 -12.907 -1.070) 12.958 9.489 ( 0.411 -12.907 1.070) 12.958 9.748 ( 5.567 -6.665 -3.698) 9.439 9.748 ( 5.567 -6.665 3.698) 9.439 10.085 ( -5.273 -9.533 -6.028) 12.451 10.085 ( -5.273 -9.533 6.028) 12.451 ======================= Grid point 174 (57/63) ======================= q-point: (-0.50 0.31 -0.50) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.071 ( 0.000 -5.050 -0.000) 5.050 1.071 ( 0.000 -5.050 0.000) 5.050 1.192 ( -0.000 -1.212 -0.000) 1.212 1.192 ( -0.000 -1.212 0.000) 1.212 1.423 ( -0.000 -1.261 0.000) 1.261 1.423 ( 0.000 -1.261 0.000) 1.261 1.449 ( 0.000 -0.829 -0.000) 0.829 1.449 ( 0.000 -0.829 0.000) 0.829 1.947 ( 0.000 10.818 0.000) 10.818 1.947 ( 0.000 10.818 0.000) 10.818 2.090 ( 0.000 10.565 0.000) 10.565 2.090 ( 0.000 10.565 0.000) 10.565 2.941 ( 0.000 18.130 -0.000) 18.130 2.941 ( 0.000 18.130 0.000) 18.130 3.166 ( 0.000 13.347 -0.000) 13.347 3.166 ( 0.000 13.347 0.000) 13.347 3.185 ( -0.000 7.119 -0.000) 7.119 3.185 ( -0.000 7.119 0.000) 7.119 3.426 ( 0.000 15.960 0.000) 15.960 3.426 ( 0.000 15.960 0.000) 15.960 3.939 ( 0.000 -0.073 0.000) 0.073 3.939 ( 0.000 -0.073 0.000) 0.073 4.067 ( 0.000 -2.791 -0.000) 2.791 4.067 ( 0.000 -2.791 0.000) 2.791 4.276 ( 0.000 -8.020 -0.000) 8.020 4.276 ( 0.000 -8.020 0.000) 8.020 4.430 ( 0.000 -3.028 -0.000) 3.028 4.430 ( 0.000 -3.028 0.000) 3.028 4.616 ( 0.000 -0.620 -0.000) 0.620 4.616 ( -0.000 -0.620 0.000) 0.620 4.655 ( 0.000 -4.728 0.000) 4.728 4.655 ( 0.000 -4.728 0.000) 4.728 4.920 ( 0.000 13.195 0.000) 13.195 4.920 ( 0.000 13.195 0.000) 13.195 5.152 ( 0.000 18.240 -0.000) 18.240 5.152 ( 0.000 18.240 0.000) 18.240 5.516 ( 0.000 11.040 -0.000) 11.040 5.516 ( 0.000 11.040 0.000) 11.040 5.618 ( -0.000 3.532 0.000) 3.532 5.618 ( 0.000 3.532 0.000) 3.532 6.105 ( 0.000 11.016 -0.000) 11.016 6.105 ( 0.000 11.016 0.000) 11.016 6.241 ( 0.000 10.192 -0.000) 10.192 6.241 ( 0.000 10.192 0.000) 10.192 6.741 ( 0.000 4.587 -0.000) 4.587 6.741 ( 0.000 4.587 0.000) 4.587 6.800 ( 0.000 2.324 0.000) 2.324 6.800 ( 0.000 2.324 0.000) 2.324 7.016 ( 0.000 -5.086 0.000) 5.086 7.016 ( 0.000 -5.086 0.000) 5.086 7.174 ( 0.000 -9.359 0.000) 9.359 7.174 ( 0.000 -9.359 0.000) 9.359 7.324 ( 0.000 4.317 -0.000) 4.317 7.324 ( 0.000 4.317 0.000) 4.317 7.437 ( 0.000 0.537 -0.000) 0.537 7.437 ( 0.000 0.537 0.000) 0.537 7.547 ( 0.000 -2.299 -0.000) 2.299 7.547 ( 0.000 -2.299 0.000) 2.299 7.630 ( 0.000 2.474 0.000) 2.474 7.630 ( 0.000 2.474 0.000) 2.474 7.739 ( -0.000 -3.446 -0.000) 3.446 7.739 ( 0.000 -3.446 0.000) 3.446 7.769 ( 0.000 -1.853 -0.000) 1.853 7.769 ( 0.000 -1.853 0.000) 1.853 8.078 ( 0.000 1.715 0.000) 1.715 8.078 ( 0.000 1.715 0.000) 1.715 8.201 ( 0.000 0.506 0.000) 0.506 8.201 ( 0.000 0.506 0.000) 0.506 8.389 ( 0.000 -0.799 -0.000) 0.799 8.389 ( 0.000 -0.799 0.000) 0.799 8.433 ( -0.000 1.413 -0.000) 1.413 8.433 ( -0.000 1.413 0.000) 1.413 8.762 ( 0.000 0.686 0.000) 0.686 8.762 ( 0.000 0.686 0.000) 0.686 8.935 ( 0.000 -4.410 0.000) 4.410 8.935 ( 0.000 -4.410 0.000) 4.410 9.213 ( 0.000 -3.668 0.000) 3.668 9.213 ( 0.000 -3.668 0.000) 3.668 9.494 ( 0.000 -12.771 0.000) 12.771 9.494 ( 0.000 -12.771 0.000) 12.771 9.868 ( -0.000 -9.281 0.000) 9.281 9.868 ( 0.000 -9.281 0.000) 9.281 9.971 ( -0.000 -6.022 -0.000) 6.022 9.971 ( -0.000 -6.022 0.000) 6.022 ======================= Grid point 180 (58/63) ======================= q-point: ( 0.00 0.38 -0.50) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.732 ( 0.000 -3.343 -0.339) 3.360 0.732 ( 0.000 -3.343 0.339) 3.360 1.271 ( 0.000 -3.345 -2.317) 4.070 1.271 ( 0.000 -3.345 2.317) 4.070 1.393 ( 0.000 -1.106 -1.601) 1.946 1.393 ( 0.000 -1.106 1.601) 1.946 1.460 ( 0.000 -0.879 -0.857) 1.228 1.460 ( 0.000 -0.879 0.857) 1.228 2.181 ( 0.000 7.048 -1.850) 7.286 2.181 ( 0.000 7.048 1.850) 7.286 2.221 ( 0.000 6.925 -0.419) 6.938 2.221 ( 0.000 6.925 0.419) 6.938 3.294 ( 0.000 12.852 -0.617) 12.866 3.294 ( 0.000 12.852 0.617) 12.866 3.364 ( 0.000 16.278 -8.078) 18.172 3.364 ( 0.000 16.278 8.078) 18.172 3.614 ( 0.000 3.783 -1.560) 4.092 3.614 ( 0.000 3.783 1.560) 4.092 3.691 ( 0.000 3.417 -0.111) 3.419 3.691 ( 0.000 3.417 0.111) 3.419 3.783 ( 0.000 11.330 -2.012) 11.507 3.783 ( 0.000 11.330 2.012) 11.507 4.019 ( 0.000 -5.534 -2.714) 6.164 4.019 ( 0.000 -5.534 2.714) 6.164 4.140 ( 0.000 -4.603 -0.563) 4.637 4.140 ( 0.000 -4.603 0.563) 4.637 4.425 ( 0.000 -5.723 -0.636) 5.758 4.425 ( 0.000 -5.723 0.636) 5.758 4.488 ( 0.000 -2.997 -2.464) 3.880 4.488 ( 0.000 -2.997 2.464) 3.880 4.602 ( 0.000 -10.641 -11.443) 15.626 4.602 ( 0.000 -10.641 11.443) 15.626 4.959 ( 0.000 -1.207 -5.401) 5.534 4.959 ( 0.000 -1.207 5.401) 5.534 5.400 ( 0.000 13.970 -4.627) 14.716 5.400 ( 0.000 13.970 4.627) 14.716 5.537 ( 0.000 -16.236 -3.759) 16.666 5.537 ( 0.000 -16.236 3.759) 16.666 5.755 ( 0.000 10.490 -0.670) 10.512 5.755 ( 0.000 10.490 0.670) 10.512 6.007 ( 0.000 3.736 -3.007) 4.796 6.007 ( 0.000 3.736 3.007) 4.796 6.427 ( 0.000 5.440 -0.515) 5.464 6.427 ( 0.000 5.440 0.515) 5.464 6.774 ( 0.000 6.358 -2.378) 6.788 6.774 ( 0.000 6.358 2.378) 6.788 6.932 ( 0.000 -0.157 -1.990) 1.996 6.932 ( 0.000 -0.157 1.990) 1.996 7.067 ( 0.000 8.981 -7.685) 11.821 7.067 ( 0.000 8.981 7.685) 11.821 7.178 ( 0.000 -4.573 -5.342) 7.032 7.178 ( 0.000 -4.573 5.342) 7.032 7.320 ( 0.000 4.601 -0.166) 4.604 7.320 ( 0.000 4.601 0.166) 4.604 7.500 ( 0.000 -1.962 -0.863) 2.143 7.500 ( 0.000 -1.962 0.863) 2.143 7.571 ( 0.000 3.024 -3.790) 4.848 7.571 ( 0.000 3.024 3.790) 4.848 7.687 ( 0.000 3.634 -3.404) 4.979 7.687 ( 0.000 3.634 3.404) 4.979 7.738 ( 0.000 4.403 -3.645) 5.716 7.738 ( 0.000 4.403 3.645) 5.716 7.866 ( 0.000 4.383 -3.112) 5.375 7.866 ( 0.000 4.383 3.112) 5.375 8.001 ( 0.000 1.081 -2.619) 2.833 8.001 ( 0.000 1.081 2.619) 2.833 8.220 ( 0.000 0.746 -3.640) 3.715 8.220 ( 0.000 0.746 3.640) 3.715 8.398 ( 0.000 3.473 -9.996) 10.583 8.398 ( 0.000 3.473 9.996) 10.583 8.481 ( 0.000 -4.342 -3.231) 5.412 8.481 ( 0.000 -4.342 3.231) 5.412 8.753 ( 0.000 -1.357 -0.042) 1.358 8.753 ( 0.000 -1.357 0.042) 1.358 8.898 ( 0.000 -1.912 -0.433) 1.960 8.898 ( 0.000 -1.912 0.433) 1.960 9.093 ( 0.000 -7.470 -1.376) 7.596 9.093 ( 0.000 -7.470 1.376) 7.596 9.246 ( 0.000 -10.186 -1.910) 10.363 9.246 ( 0.000 -10.186 1.910) 10.363 9.580 ( 0.000 -3.445 -0.867) 3.553 9.580 ( 0.000 -3.445 0.867) 3.553 9.903 ( 0.000 -12.198 -2.843) 12.525 9.903 ( 0.000 -12.198 2.843) 12.525 ======================= Grid point 182 (59/63) ======================= q-point: ( 0.25 0.38 -0.50) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.840 ( 8.637 -2.823 -1.992) 9.303 0.840 ( 8.637 -2.823 1.992) 9.303 1.241 ( -3.698 -3.154 -2.713) 5.566 1.241 ( -3.698 -3.154 2.713) 5.566 1.380 ( -0.163 -1.207 -0.769) 1.441 1.380 ( -0.163 -1.207 0.769) 1.441 1.447 ( -1.186 -1.265 -1.022) 2.013 1.447 ( -1.186 -1.265 1.022) 2.013 2.166 ( -0.701 8.361 -1.130) 8.466 2.166 ( -0.701 8.361 1.130) 8.466 2.249 ( 1.686 6.574 -0.573) 6.811 2.249 ( 1.686 6.574 0.573) 6.811 3.265 ( -1.527 12.896 -2.047) 13.146 3.265 ( -1.527 12.896 2.047) 13.146 3.384 ( 1.247 14.703 -4.393) 15.396 3.384 ( 1.247 14.703 4.393) 15.396 3.518 ( -6.759 7.415 -2.118) 10.254 3.518 ( -6.759 7.415 2.118) 10.254 3.731 ( 2.492 10.048 -1.461) 10.455 3.731 ( 2.492 10.048 1.461) 10.455 3.821 ( 3.528 1.994 -3.642) 5.448 3.821 ( 3.528 1.994 3.642) 5.448 4.024 ( 0.095 -1.048 -0.637) 1.230 4.024 ( 0.095 -1.048 0.637) 1.230 4.130 ( -2.216 -9.907 -4.658) 11.169 4.130 ( -2.216 -9.907 4.658) 11.169 4.374 ( -2.539 -6.516 -4.734) 8.445 4.374 ( -2.539 -6.516 4.734) 8.445 4.459 ( 0.324 -1.592 -3.025) 3.434 4.459 ( 0.324 -1.592 3.025) 3.434 4.625 ( -1.284 -7.957 -5.488) 9.751 4.625 ( -1.284 -7.957 5.488) 9.751 4.981 ( 1.831 -4.067 -5.098) 6.774 4.981 ( 1.831 -4.067 5.098) 6.774 5.363 ( -4.487 -3.564 -3.527) 6.728 5.363 ( -4.487 -3.564 3.527) 6.728 5.582 ( 7.091 4.856 -2.505) 8.952 5.582 ( 7.091 4.856 2.505) 8.952 5.773 ( 0.254 12.223 -1.086) 12.274 5.773 ( 0.254 12.223 1.086) 12.274 6.167 ( 11.307 1.759 -2.756) 11.770 6.167 ( 11.307 1.759 2.756) 11.770 6.424 ( -0.301 5.078 -0.967) 5.178 6.424 ( -0.301 5.078 0.967) 5.178 6.754 ( -1.347 5.594 -3.220) 6.593 6.754 ( -1.347 5.594 3.220) 6.593 6.918 ( -2.104 2.264 -3.004) 4.310 6.918 ( -2.104 2.264 3.004) 4.310 7.025 ( -2.321 5.727 -5.771) 8.456 7.025 ( -2.321 5.727 5.771) 8.456 7.101 ( -5.348 -4.721 -5.370) 8.929 7.101 ( -5.348 -4.721 5.370) 8.929 7.362 ( 2.212 3.860 -2.072) 4.907 7.362 ( 2.212 3.860 2.072) 4.907 7.489 ( -0.031 0.949 -2.955) 3.104 7.489 ( -0.031 0.949 2.955) 3.104 7.612 ( 2.770 3.003 -3.701) 5.512 7.612 ( 2.770 3.003 3.701) 5.512 7.671 ( -1.470 2.041 -2.138) 3.302 7.671 ( -1.470 2.041 2.138) 3.302 7.727 ( -1.241 2.819 -2.446) 3.933 7.727 ( -1.241 2.819 2.446) 3.933 7.796 ( -2.913 5.234 -3.243) 6.812 7.796 ( -2.913 5.234 3.243) 6.812 8.077 ( 2.817 0.169 -1.254) 3.088 8.077 ( 2.817 0.169 1.254) 3.088 8.195 ( -1.130 -0.942 -3.310) 3.622 8.195 ( -1.130 -0.942 3.310) 3.622 8.379 ( -2.082 -0.284 -8.427) 8.685 8.379 ( -2.082 -0.284 8.427) 8.685 8.464 ( -0.184 0.323 -2.773) 2.798 8.464 ( -0.184 0.323 2.773) 2.798 8.754 ( 0.286 -1.224 -1.349) 1.844 8.754 ( 0.286 -1.224 1.349) 1.844 8.887 ( -1.122 -1.984 -1.748) 2.872 8.887 ( -1.122 -1.984 1.748) 2.872 9.112 ( 1.114 -6.640 -1.805) 6.971 9.112 ( 1.114 -6.640 1.805) 6.971 9.254 ( 0.723 -9.512 -1.056) 9.598 9.254 ( 0.723 -9.512 1.056) 9.598 9.626 ( 3.842 -4.735 -2.753) 6.690 9.626 ( 3.842 -4.735 2.753) 6.690 9.870 ( -2.909 -10.997 -3.775) 11.985 9.870 ( -2.909 -10.997 3.775) 11.985 ======================= Grid point 184 (60/63) ======================= q-point: (-0.50 0.38 -0.50) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.995 ( 0.000 -1.905 -0.000) 1.905 0.995 ( 0.000 -1.905 0.000) 1.905 1.145 ( -0.000 -3.299 -0.000) 3.299 1.145 ( -0.000 -3.299 0.000) 3.299 1.394 ( -0.000 -1.328 0.000) 1.328 1.394 ( 0.000 -1.328 0.000) 1.328 1.421 ( 0.000 -1.757 0.000) 1.757 1.421 ( 0.000 -1.757 0.000) 1.757 2.158 ( 0.000 9.257 0.000) 9.257 2.158 ( 0.000 9.257 0.000) 9.257 2.271 ( 0.000 6.686 0.000) 6.686 2.271 ( 0.000 6.686 0.000) 6.686 3.252 ( 0.000 10.657 -0.000) 10.657 3.252 ( 0.000 10.657 0.000) 10.657 3.406 ( -0.000 15.132 -0.000) 15.132 3.406 ( -0.000 15.132 0.000) 15.132 3.416 ( 0.000 10.952 -0.000) 10.952 3.416 ( 0.000 10.952 0.000) 10.952 3.757 ( 0.000 13.258 0.000) 13.258 3.757 ( 0.000 13.258 0.000) 13.258 3.914 ( -0.000 -3.830 -0.000) 3.830 3.914 ( 0.000 -3.830 0.000) 3.830 3.982 ( 0.000 -5.331 -0.000) 5.331 3.982 ( 0.000 -5.331 0.000) 5.331 4.090 ( 0.000 -4.067 -0.000) 4.067 4.090 ( 0.000 -4.067 0.000) 4.067 4.349 ( 0.000 -3.897 -0.000) 3.897 4.349 ( 0.000 -3.897 0.000) 3.897 4.520 ( 0.000 -7.130 -0.000) 7.130 4.520 ( 0.000 -7.130 0.000) 7.130 4.550 ( 0.000 -4.490 -0.000) 4.490 4.550 ( -0.000 -4.490 0.000) 4.490 5.009 ( 0.000 -5.543 0.000) 5.543 5.009 ( 0.000 -5.543 0.000) 5.543 5.300 ( 0.000 -8.344 0.000) 8.344 5.300 ( 0.000 -8.344 0.000) 8.344 5.701 ( 0.000 9.383 -0.000) 9.383 5.701 ( 0.000 9.383 0.000) 9.383 5.770 ( 0.000 14.775 -0.000) 14.775 5.770 ( 0.000 14.775 0.000) 14.775 6.318 ( 0.000 4.893 -0.000) 4.893 6.318 ( 0.000 4.893 0.000) 4.893 6.416 ( 0.000 4.603 -0.000) 4.603 6.416 ( 0.000 4.603 0.000) 4.603 6.765 ( 0.000 -1.403 0.000) 1.403 6.765 ( 0.000 -1.403 0.000) 1.403 6.843 ( 0.000 5.080 0.000) 5.080 6.843 ( 0.000 5.080 0.000) 5.080 7.010 ( 0.000 -3.380 0.000) 3.380 7.010 ( -0.000 -3.380 0.000) 3.380 7.024 ( 0.000 5.504 -0.000) 5.504 7.024 ( 0.000 5.504 -0.000) 5.504 7.385 ( 0.000 1.469 -0.000) 1.469 7.385 ( 0.000 1.469 0.000) 1.469 7.498 ( 0.000 2.801 -0.000) 2.801 7.498 ( 0.000 2.801 0.000) 2.801 7.631 ( 0.000 6.772 -0.000) 6.772 7.631 ( 0.000 6.772 0.000) 6.772 7.659 ( 0.000 -1.622 -0.000) 1.622 7.659 ( 0.000 -1.622 0.000) 1.622 7.712 ( 0.000 3.258 -0.000) 3.258 7.712 ( 0.000 3.258 0.000) 3.258 7.769 ( 0.000 3.142 -0.000) 3.142 7.769 ( 0.000 3.142 0.000) 3.142 8.085 ( 0.000 -0.656 -0.000) 0.656 8.085 ( 0.000 -0.656 0.000) 0.656 8.189 ( 0.000 -3.517 -0.000) 3.517 8.189 ( 0.000 -3.517 0.000) 3.517 8.355 ( 0.000 -0.362 -0.000) 0.362 8.355 ( 0.000 -0.362 0.000) 0.362 8.467 ( 0.000 2.932 0.000) 2.932 8.467 ( 0.000 2.932 0.000) 2.932 8.761 ( 0.000 -2.010 -0.000) 2.010 8.761 ( 0.000 -2.010 0.000) 2.010 8.868 ( 0.000 -1.459 0.000) 1.459 8.868 ( -0.000 -1.459 0.000) 1.459 9.124 ( 0.000 -5.613 0.000) 5.613 9.124 ( 0.000 -5.613 0.000) 5.613 9.265 ( 0.000 -9.083 0.000) 9.083 9.265 ( 0.000 -9.083 0.000) 9.083 9.696 ( 0.000 -6.999 0.000) 6.999 9.696 ( 0.000 -6.999 0.000) 6.999 9.813 ( 0.000 -8.838 -0.000) 8.838 9.813 ( -0.000 -8.838 0.000) 8.838 ======================= Grid point 190 (61/63) ======================= q-point: ( 0.00 0.46 -0.50) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.681 ( 0.000 -1.345 -0.069) 1.347 0.681 ( 0.000 -1.345 0.069) 1.347 1.221 ( 0.000 -1.328 -0.775) 1.537 1.221 ( 0.000 -1.328 0.775) 1.537 1.372 ( 0.000 -0.704 -0.802) 1.067 1.372 ( 0.000 -0.704 0.802) 1.067 1.442 ( 0.000 -0.561 -0.352) 0.662 1.442 ( 0.000 -0.561 0.352) 0.662 2.285 ( 0.000 2.783 -1.562) 3.191 2.285 ( 0.000 2.783 1.562) 3.191 2.318 ( 0.000 2.308 -0.978) 2.507 2.318 ( 0.000 2.308 0.978) 2.507 3.487 ( 0.000 6.744 -0.922) 6.807 3.487 ( 0.000 6.744 0.922) 6.807 3.625 ( 0.000 -0.342 -3.972) 3.987 3.625 ( 0.000 -0.342 3.972) 3.987 3.681 ( 0.000 -0.673 -2.861) 2.939 3.681 ( 0.000 -0.673 2.861) 2.939 3.723 ( 0.000 11.809 -2.826) 12.142 3.723 ( 0.000 11.809 2.826) 12.142 3.929 ( 0.000 2.916 -3.087) 4.247 3.929 ( 0.000 2.916 3.087) 4.247 3.948 ( 0.000 0.525 -3.889) 3.925 3.948 ( 0.000 0.525 3.889) 3.925 4.116 ( 0.000 -10.349 -3.768) 11.014 4.116 ( 0.000 -10.349 3.768) 11.014 4.259 ( 0.000 -2.903 -8.993) 9.450 4.259 ( 0.000 -2.903 8.993) 9.450 4.472 ( 0.000 3.146 -0.281) 3.159 4.472 ( 0.000 3.146 0.281) 3.159 4.584 ( 0.000 10.624 -0.962) 10.667 4.584 ( 0.000 10.624 0.962) 10.667 4.859 ( 0.000 -6.059 -0.609) 6.089 4.859 ( 0.000 -6.059 0.609) 6.089 5.052 ( 0.000 -23.116 -6.800) 24.095 5.052 ( 0.000 -23.116 6.800) 24.095 5.683 ( 0.000 10.870 -4.429) 11.738 5.683 ( 0.000 10.870 4.429) 11.738 5.872 ( 0.000 -3.492 -3.684) 5.076 5.872 ( 0.000 -3.492 3.684) 5.076 6.160 ( 0.000 12.598 -1.277) 12.663 6.160 ( 0.000 12.598 1.277) 12.663 6.386 ( 0.000 -7.726 -1.142) 7.810 6.386 ( 0.000 -7.726 1.142) 7.810 6.878 ( 0.000 3.514 -0.534) 3.555 6.878 ( 0.000 3.514 0.534) 3.555 6.997 ( 0.000 0.852 -2.043) 2.213 6.997 ( 0.000 0.852 2.043) 2.213 7.070 ( 0.000 1.411 -9.166) 9.274 7.070 ( 0.000 1.411 9.166) 9.274 7.250 ( 0.000 1.161 -0.460) 1.249 7.250 ( 0.000 1.161 0.460) 1.249 7.402 ( 0.000 2.555 -3.113) 4.027 7.402 ( 0.000 2.555 3.113) 4.027 7.453 ( 0.000 -1.290 -1.723) 2.153 7.453 ( 0.000 -1.290 1.723) 2.153 7.664 ( 0.000 4.920 -6.963) 8.526 7.664 ( 0.000 4.920 6.963) 8.526 7.725 ( 0.000 -0.437 -6.742) 6.756 7.725 ( 0.000 -0.437 6.742) 6.756 7.850 ( 0.000 7.644 -2.915) 8.180 7.850 ( 0.000 7.644 2.915) 8.180 7.946 ( 0.000 2.557 -2.136) 3.332 7.946 ( 0.000 2.557 2.136) 3.332 8.029 ( 0.000 0.864 -2.789) 2.920 8.029 ( 0.000 0.864 2.789) 2.920 8.157 ( 0.000 -7.996 -1.876) 8.213 8.157 ( 0.000 -7.996 1.876) 8.213 8.455 ( 0.000 3.867 -5.352) 6.603 8.455 ( 0.000 3.867 5.352) 6.603 8.522 ( 0.000 5.823 -3.529) 6.809 8.522 ( 0.000 5.823 3.529) 6.809 8.672 ( 0.000 -3.256 -3.502) 4.781 8.672 ( 0.000 -3.256 3.502) 4.781 8.839 ( 0.000 -8.558 -2.122) 8.817 8.839 ( 0.000 -8.558 2.122) 8.817 8.985 ( 0.000 1.792 -4.330) 4.686 8.985 ( 0.000 1.792 4.330) 4.686 9.089 ( 0.000 -5.307 -0.482) 5.329 9.089 ( 0.000 -5.307 0.482) 5.329 9.540 ( 0.000 -0.554 -0.060) 0.557 9.540 ( 0.000 -0.554 0.060) 0.557 9.685 ( 0.000 -7.213 -0.733) 7.250 9.685 ( 0.000 -7.213 0.733) 7.250 ======================= Grid point 192 (62/63) ======================= q-point: ( 0.25 0.46 -0.50) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.802 ( 9.658 -0.877 -0.986) 9.748 0.802 ( 9.658 -0.877 0.986) 9.748 1.189 ( -3.842 -1.477 -1.183) 4.282 1.189 ( -3.842 -1.477 1.183) 4.282 1.358 ( -0.286 -0.649 -0.483) 0.858 1.358 ( -0.286 -0.649 0.483) 0.858 1.424 ( -1.600 -0.724 -0.435) 1.809 1.424 ( -1.600 -0.724 0.435) 1.809 2.298 ( 0.971 4.009 -1.289) 4.322 2.298 ( 0.971 4.009 1.289) 4.322 2.336 ( 1.323 1.636 -1.021) 2.339 2.336 ( 1.323 1.636 1.021) 2.339 3.472 ( -1.339 8.094 -0.261) 8.208 3.472 ( -1.339 8.094 0.261) 8.208 3.613 ( -0.886 0.762 -4.551) 4.699 3.613 ( -0.886 0.762 4.551) 4.699 3.698 ( 0.014 5.328 -0.890) 5.402 3.698 ( 0.014 5.328 0.890) 5.402 3.716 ( 0.921 4.588 -1.087) 4.804 3.716 ( 0.921 4.588 1.087) 4.804 3.875 ( -2.426 0.580 -0.453) 2.535 3.875 ( -2.426 0.580 0.453) 2.535 3.942 ( -4.636 -7.843 -3.858) 9.894 3.942 ( -4.636 -7.843 3.858) 9.894 4.129 ( 6.206 -0.213 -1.328) 6.350 4.129 ( 6.206 -0.213 1.328) 6.350 4.295 ( 1.691 1.993 -3.512) 4.378 4.295 ( 1.691 1.993 3.512) 4.378 4.452 ( -1.772 2.175 -0.334) 2.825 4.452 ( -1.772 2.175 0.334) 2.825 4.553 ( -3.967 3.938 -0.408) 5.605 4.553 ( -3.967 3.938 0.408) 5.605 4.838 ( -0.764 -6.391 -0.731) 6.477 4.838 ( -0.764 -6.391 0.731) 6.477 5.013 ( -2.639 -19.623 -5.639) 20.587 5.013 ( -2.639 -19.623 5.639) 20.587 5.800 ( 8.505 10.438 -3.392) 13.885 5.800 ( 8.505 10.438 3.392) 13.885 5.956 ( 4.832 -0.792 -2.421) 5.462 5.956 ( 4.832 -0.792 2.421) 5.462 6.222 ( 6.107 8.265 -1.156) 10.342 6.222 ( 6.107 8.265 1.156) 10.342 6.403 ( 1.560 -6.066 -0.569) 6.289 6.403 ( 1.560 -6.066 0.569) 6.289 6.856 ( -2.038 3.712 -1.693) 4.560 6.856 ( -2.038 3.712 1.693) 4.560 6.972 ( -3.688 -1.419 -3.010) 4.967 6.972 ( -3.688 -1.419 3.010) 4.967 7.053 ( -1.271 4.348 -4.942) 6.705 7.053 ( -1.271 4.348 4.942) 6.705 7.152 ( -4.953 1.070 -1.888) 5.407 7.152 ( -4.953 1.070 1.888) 5.407 7.422 ( 0.888 2.564 -3.188) 4.186 7.422 ( 0.888 2.564 3.188) 4.186 7.476 ( 1.170 -1.859 -3.166) 3.853 7.476 ( 1.170 -1.859 3.166) 3.853 7.665 ( -1.116 0.768 -3.328) 3.593 7.665 ( -1.116 0.768 3.328) 3.593 7.700 ( -0.110 1.579 -3.914) 4.222 7.700 ( -0.110 1.579 3.914) 4.222 7.828 ( -1.786 8.324 -1.289) 8.611 7.828 ( -1.786 8.324 1.289) 8.611 7.936 ( -0.488 5.318 -1.248) 5.484 7.936 ( -0.488 5.318 1.248) 5.484 8.047 ( -0.041 -5.167 -3.255) 6.107 8.047 ( -0.041 -5.167 3.255) 6.107 8.099 ( -3.901 -5.572 -3.211) 7.522 8.099 ( -3.901 -5.572 3.211) 7.522 8.432 ( -0.357 5.763 -2.888) 6.456 8.432 ( -0.357 5.763 2.888) 6.456 8.541 ( 0.738 3.517 -2.264) 4.247 8.541 ( 0.738 3.517 2.264) 4.247 8.686 ( 0.740 -1.921 -1.572) 2.590 8.686 ( 0.740 -1.921 1.572) 2.590 8.823 ( -0.948 -7.305 -1.106) 7.449 8.823 ( -0.948 -7.305 1.106) 7.449 9.016 ( 2.041 0.846 -2.908) 3.652 9.016 ( 2.041 0.846 2.908) 3.652 9.105 ( 1.122 -5.333 -0.385) 5.463 9.105 ( 1.122 -5.333 0.385) 5.463 9.564 ( 2.002 -1.160 -0.978) 2.512 9.564 ( 2.002 -1.160 0.978) 2.512 9.671 ( -1.201 -6.596 -1.359) 6.841 9.671 ( -1.201 -6.596 1.359) 6.841 ======================= Grid point 194 (63/63) ======================= q-point: (-0.50 0.46 -0.50) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.998 ( 0.000 2.011 -0.000) 2.011 0.998 ( 0.000 2.011 0.000) 2.011 1.065 ( -0.000 -4.052 -0.000) 4.052 1.065 ( -0.000 -4.052 0.000) 4.052 1.376 ( -0.000 -0.266 0.000) 0.266 1.376 ( 0.000 -0.266 0.000) 0.266 1.387 ( -0.000 -1.266 0.000) 1.266 1.387 ( 0.000 -1.266 0.000) 1.266 2.311 ( 0.000 5.111 -0.000) 5.111 2.311 ( 0.000 5.111 0.000) 5.111 2.354 ( 0.000 1.109 0.000) 1.109 2.354 ( 0.000 1.109 0.000) 1.109 3.449 ( 0.000 9.549 0.000) 9.549 3.449 ( 0.000 9.549 0.000) 9.549 3.601 ( 0.000 3.069 -0.000) 3.069 3.601 ( 0.000 3.069 0.000) 3.069 3.710 ( 0.000 11.746 -0.000) 11.746 3.710 ( -0.000 11.746 0.000) 11.746 3.718 ( -0.000 -4.891 -0.000) 4.891 3.718 ( 0.000 -4.891 0.000) 4.891 3.845 ( 0.000 -7.423 -0.000) 7.423 3.845 ( 0.000 -7.423 0.000) 7.423 3.875 ( 0.000 -2.731 -0.000) 2.731 3.875 ( -0.000 -2.731 0.000) 2.731 4.282 ( 0.000 13.839 -0.000) 13.839 4.282 ( 0.000 13.839 0.000) 13.839 4.312 ( 0.000 0.625 0.000) 0.625 4.312 ( 0.000 0.625 0.000) 0.625 4.390 ( -0.000 -3.778 -0.000) 3.778 4.390 ( 0.000 -3.778 0.000) 3.778 4.471 ( -0.000 -3.003 0.000) 3.003 4.471 ( -0.000 -3.003 0.000) 3.003 4.839 ( 0.000 -5.832 0.000) 5.832 4.839 ( 0.000 -5.832 0.000) 5.832 4.977 ( 0.000 -17.249 0.000) 17.249 4.977 ( 0.000 -17.249 0.000) 17.249 5.918 ( 0.000 9.256 -0.000) 9.256 5.918 ( 0.000 9.256 0.000) 9.256 6.006 ( 0.000 3.787 0.000) 3.787 6.006 ( 0.000 3.787 0.000) 3.787 6.341 ( 0.000 2.391 -0.000) 2.391 6.341 ( 0.000 2.391 0.000) 2.391 6.427 ( 0.000 -2.979 -0.000) 2.979 6.427 ( 0.000 -2.979 0.000) 2.979 6.814 ( 0.000 4.103 0.000) 4.103 6.814 ( 0.000 4.103 0.000) 4.103 6.884 ( 0.000 -1.754 -0.000) 1.754 6.884 ( 0.000 -1.754 0.000) 1.754 7.043 ( 0.000 4.752 0.000) 4.752 7.043 ( 0.000 4.752 0.000) 4.752 7.107 ( 0.000 0.290 -0.000) 0.290 7.107 ( 0.000 0.290 0.000) 0.290 7.426 ( 0.000 2.858 -0.000) 2.858 7.426 ( 0.000 2.858 0.000) 2.858 7.491 ( 0.000 -2.735 -0.000) 2.735 7.491 ( 0.000 -2.735 0.000) 2.735 7.661 ( 0.000 1.559 -0.000) 1.559 7.661 ( 0.000 1.559 0.000) 1.559 7.684 ( 0.000 -0.119 -0.000) 0.119 7.684 ( 0.000 -0.119 0.000) 0.119 7.821 ( 0.000 7.165 0.000) 7.165 7.821 ( 0.000 7.165 0.000) 7.165 7.917 ( 0.000 6.271 -0.000) 6.271 7.917 ( 0.000 6.271 0.000) 6.271 8.032 ( 0.000 -8.117 -0.000) 8.117 8.032 ( 0.000 -8.117 0.000) 8.117 8.055 ( 0.000 -2.748 -0.000) 2.748 8.055 ( 0.000 -2.748 0.000) 2.748 8.440 ( 0.000 7.055 -0.000) 7.055 8.440 ( 0.000 7.055 0.000) 7.055 8.545 ( 0.000 1.363 0.000) 1.363 8.545 ( 0.000 1.363 0.000) 1.363 8.694 ( 0.000 -0.675 -0.000) 0.675 8.694 ( 0.000 -0.675 0.000) 0.675 8.812 ( 0.000 -6.433 0.000) 6.433 8.812 ( 0.000 -6.433 0.000) 6.433 9.042 ( 0.000 0.491 0.000) 0.491 9.042 ( 0.000 0.491 0.000) 0.491 9.120 ( 0.000 -5.483 0.000) 5.483 9.120 ( 0.000 -5.483 0.000) 5.483 9.600 ( 0.000 -1.691 0.000) 1.691 9.600 ( 0.000 -1.691 0.000) 1.691 9.646 ( 0.000 -6.052 0.000) 6.052 9.646 ( 0.000 -6.052 0.000) 6.052 =================== 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 3/17472 10.0 67.192 88.549 65.250 0.000 0.000 -0.000 3/17472 20.0 24.550 37.899 19.171 0.000 0.000 0.000 3/17472 30.0 12.270 21.709 9.785 0.000 0.000 0.000 3/17472 40.0 7.622 15.277 6.325 0.000 0.000 0.000 3/17472 50.0 5.379 11.899 4.616 0.000 0.000 0.000 3/17472 60.0 4.113 9.787 3.614 0.000 0.000 0.000 3/17472 70.0 3.320 8.334 2.964 0.000 0.000 0.000 3/17472 80.0 2.785 7.273 2.511 0.000 0.000 0.000 3/17472 90.0 2.402 6.465 2.180 0.000 0.000 0.000 3/17472 100.0 2.116 5.829 1.928 0.000 0.000 0.000 3/17472 110.0 1.894 5.314 1.730 0.000 0.000 0.000 3/17472 120.0 1.717 4.889 1.571 0.000 0.000 0.000 3/17472 130.0 1.573 4.530 1.440 0.000 0.000 0.000 3/17472 140.0 1.452 4.222 1.330 0.000 0.000 0.000 3/17472 150.0 1.349 3.955 1.237 0.000 0.000 0.000 3/17472 160.0 1.261 3.721 1.156 0.000 0.000 0.000 3/17472 170.0 1.184 3.514 1.085 0.000 0.000 0.000 3/17472 180.0 1.117 3.329 1.023 0.000 0.000 0.000 3/17472 190.0 1.057 3.163 0.968 0.000 0.000 0.000 3/17472 200.0 1.003 3.013 0.919 0.000 0.000 0.000 3/17472 210.0 0.955 2.877 0.874 0.000 0.000 0.000 3/17472 220.0 0.911 2.752 0.834 0.000 0.000 0.000 3/17472 230.0 0.871 2.638 0.798 0.000 0.000 0.000 3/17472 240.0 0.835 2.533 0.764 0.000 0.000 0.000 3/17472 250.0 0.801 2.436 0.733 0.000 0.000 0.000 3/17472 260.0 0.770 2.346 0.705 0.000 0.000 0.000 3/17472 270.0 0.742 2.262 0.679 0.000 0.000 0.000 3/17472 280.0 0.715 2.184 0.654 0.000 0.000 0.000 3/17472 290.0 0.691 2.112 0.632 0.000 0.000 0.000 3/17472 300.0 0.668 2.044 0.611 0.000 0.000 0.000 3/17472 310.0 0.646 1.980 0.591 0.000 0.000 0.000 3/17472 320.0 0.626 1.920 0.573 0.000 0.000 0.000 3/17472 330.0 0.607 1.863 0.555 0.000 0.000 0.000 3/17472 340.0 0.589 1.810 0.539 0.000 0.000 0.000 3/17472 350.0 0.573 1.760 0.523 0.000 0.000 0.000 3/17472 360.0 0.557 1.712 0.509 0.000 0.000 0.000 3/17472 370.0 0.542 1.667 0.495 0.000 0.000 0.000 3/17472 380.0 0.528 1.624 0.482 0.000 0.000 0.000 3/17472 390.0 0.514 1.583 0.470 0.000 0.000 0.000 3/17472 400.0 0.501 1.545 0.458 0.000 0.000 0.000 3/17472 410.0 0.489 1.508 0.447 0.000 0.000 0.000 3/17472 420.0 0.477 1.473 0.436 0.000 0.000 0.000 3/17472 430.0 0.466 1.439 0.426 0.000 0.000 0.000 3/17472 440.0 0.456 1.407 0.417 0.000 0.000 0.000 3/17472 450.0 0.446 1.376 0.407 0.000 0.000 0.000 3/17472 460.0 0.436 1.347 0.398 0.000 0.000 0.000 3/17472 470.0 0.427 1.319 0.390 0.000 0.000 0.000 3/17472 480.0 0.418 1.292 0.382 0.000 0.000 0.000 3/17472 490.0 0.410 1.266 0.374 0.000 0.000 0.000 3/17472 500.0 0.401 1.241 0.367 0.000 0.000 0.000 3/17472 510.0 0.394 1.217 0.359 0.000 0.000 0.000 3/17472 520.0 0.386 1.194 0.353 0.000 0.000 0.000 3/17472 530.0 0.379 1.172 0.346 0.000 0.000 0.000 3/17472 540.0 0.372 1.150 0.340 0.000 0.000 0.000 3/17472 550.0 0.365 1.130 0.333 0.000 0.000 0.000 3/17472 560.0 0.359 1.110 0.327 0.000 0.000 0.000 3/17472 570.0 0.352 1.091 0.322 0.000 0.000 0.000 3/17472 580.0 0.346 1.072 0.316 0.000 0.000 0.000 3/17472 590.0 0.340 1.054 0.311 0.000 0.000 0.000 3/17472 600.0 0.335 1.037 0.306 0.000 0.000 0.000 3/17472 610.0 0.329 1.020 0.301 0.000 0.000 0.000 3/17472 620.0 0.324 1.004 0.296 0.000 0.000 0.000 3/17472 630.0 0.319 0.988 0.291 0.000 0.000 0.000 3/17472 640.0 0.314 0.973 0.287 0.000 0.000 0.000 3/17472 650.0 0.309 0.958 0.282 0.000 0.000 0.000 3/17472 660.0 0.304 0.943 0.278 0.000 0.000 0.000 3/17472 670.0 0.300 0.929 0.274 0.000 0.000 0.000 3/17472 680.0 0.295 0.916 0.270 0.000 0.000 0.000 3/17472 690.0 0.291 0.903 0.266 0.000 0.000 0.000 3/17472 700.0 0.287 0.890 0.262 0.000 0.000 0.000 3/17472 710.0 0.283 0.878 0.258 0.000 0.000 0.000 3/17472 720.0 0.279 0.865 0.255 0.000 0.000 0.000 3/17472 730.0 0.275 0.854 0.251 0.000 0.000 0.000 3/17472 740.0 0.272 0.842 0.248 0.000 0.000 0.000 3/17472 750.0 0.268 0.831 0.245 0.000 0.000 0.000 3/17472 760.0 0.264 0.820 0.241 0.000 0.000 0.000 3/17472 770.0 0.261 0.810 0.238 0.000 0.000 0.000 3/17472 780.0 0.258 0.799 0.235 0.000 0.000 0.000 3/17472 790.0 0.254 0.789 0.232 0.000 0.000 0.000 3/17472 800.0 0.251 0.780 0.229 0.000 0.000 0.000 3/17472 810.0 0.248 0.770 0.227 0.000 0.000 0.000 3/17472 820.0 0.245 0.761 0.224 0.000 0.000 0.000 3/17472 830.0 0.242 0.752 0.221 0.000 0.000 0.000 3/17472 840.0 0.239 0.743 0.218 0.000 0.000 0.000 3/17472 850.0 0.236 0.734 0.216 0.000 0.000 0.000 3/17472 860.0 0.234 0.726 0.213 0.000 0.000 0.000 3/17472 870.0 0.231 0.717 0.211 0.000 0.000 0.000 3/17472 880.0 0.228 0.709 0.209 0.000 0.000 0.000 3/17472 890.0 0.226 0.701 0.206 0.000 0.000 0.000 3/17472 900.0 0.223 0.693 0.204 0.000 0.000 0.000 3/17472 910.0 0.221 0.686 0.202 0.000 0.000 0.000 3/17472 920.0 0.219 0.679 0.199 0.000 0.000 0.000 3/17472 930.0 0.216 0.671 0.197 0.000 0.000 0.000 3/17472 940.0 0.214 0.664 0.195 0.000 0.000 0.000 3/17472 950.0 0.212 0.657 0.193 0.000 0.000 0.000 3/17472 960.0 0.209 0.650 0.191 0.000 0.000 0.000 3/17472 970.0 0.207 0.644 0.189 0.000 0.000 0.000 3/17472 980.0 0.205 0.637 0.187 0.000 0.000 0.000 3/17472 990.0 0.203 0.631 0.185 0.000 0.000 0.000 3/17472 1000.0 0.201 0.625 0.184 0.000 0.000 0.000 3/17472 Thermal conductivity related properties were written into "kappa-m4134.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:14:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|