----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 03:18:18]------------------------- Compiled with OpenMP support (max 48 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 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.751374070000001 0.000000000000000 0.000000000000000 b 0.000000000000000 7.428765439999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.998663040000000 Atomic positions (fractional): *1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 2 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 3 Mg 0.00000000000000 0.50000000000000 0.00000000000000 24.305 4 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 *5 Mg 0.23038881390334 0.75000000000000 0.49459983629282 24.305 6 Mg 0.26961118609666 0.25000000000000 0.99459983629282 24.305 7 Mg 0.76961118609666 0.25000000000000 0.50540016370718 24.305 8 Mg 0.73038881390334 0.75000000000000 0.00540016370719 24.305 *9 S 0.93070108692412 0.25000000000000 0.25514951984041 32.065 10 S 0.06929891307588 0.75000000000000 0.74485048015959 32.065 11 S 0.43070108692412 0.25000000000000 0.24485048015959 32.065 *12 S 0.66810261540678 0.48285646130841 0.25306195975196 32.065 13 S 0.33189738459322 0.98285646130841 0.74693804024804 32.065 14 S 0.16810261540678 0.01714353869159 0.24693804024804 32.065 15 S 0.33189738459322 0.51714353869159 0.74693804024804 32.065 16 S 0.83189738459322 0.51714353869159 0.75306195975196 32.065 17 S 0.66810261540678 0.01714353869159 0.25306195975196 32.065 18 S 0.83189738459322 0.98285646130841 0.75306195975196 32.065 *19 S 0.90696550120635 0.75000000000000 0.22214418574267 32.065 20 S 0.16810261540678 0.48285646130841 0.24693804024804 32.065 21 S 0.40696550120635 0.75000000000000 0.27785581425733 32.065 22 S 0.09303449879365 0.25000000000000 0.77785581425733 32.065 23 S 0.59303449879365 0.25000000000000 0.72214418574267 32.065 24 S 0.56929891307588 0.75000000000000 0.75514951984041 32.065 *25 Ge 0.41042673390962 0.75000000000000 0.91255506928989 72.640 26 Ge 0.91042673390962 0.75000000000000 0.58744493071011 72.640 27 Ge 0.58957326609038 0.25000000000000 0.08744493071011 72.640 28 Ge 0.08957326609038 0.25000000000000 0.41255506928989 72.640 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.751374070000001 0.000000000000000 0.000000000000000 b 0.000000000000000 7.428765439999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.998663040000000 Atomic positions (fractional): *1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 1 2 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 2 3 Mg 0.00000000000000 0.50000000000000 0.00000000000000 24.305 > 3 4 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 4 *5 Mg 0.23038881390334 0.75000000000000 0.49459983629282 24.305 > 5 6 Mg 0.26961118609666 0.25000000000000 0.99459983629282 24.305 > 6 7 Mg 0.76961118609666 0.25000000000000 0.50540016370718 24.305 > 7 8 Mg 0.73038881390334 0.75000000000000 0.00540016370719 24.305 > 8 *9 S 0.93070108692412 0.25000000000000 0.25514951984041 32.065 > 9 10 S 0.06929891307588 0.75000000000000 0.74485048015959 32.065 > 10 11 S 0.43070108692412 0.25000000000000 0.24485048015959 32.065 > 11 *12 S 0.66810261540678 0.48285646130841 0.25306195975196 32.065 > 12 13 S 0.33189738459322 0.98285646130841 0.74693804024804 32.065 > 13 14 S 0.16810261540678 0.01714353869159 0.24693804024804 32.065 > 14 15 S 0.33189738459322 0.51714353869159 0.74693804024804 32.065 > 15 16 S 0.83189738459322 0.51714353869159 0.75306195975196 32.065 > 16 17 S 0.66810261540678 0.01714353869159 0.25306195975196 32.065 > 17 18 S 0.83189738459322 0.98285646130841 0.75306195975196 32.065 > 18 *19 S 0.90696550120635 0.75000000000000 0.22214418574267 32.065 > 19 20 S 0.16810261540678 0.48285646130841 0.24693804024804 32.065 > 20 21 S 0.40696550120635 0.75000000000000 0.27785581425733 32.065 > 21 22 S 0.09303449879365 0.25000000000000 0.77785581425733 32.065 > 22 23 S 0.59303449879365 0.25000000000000 0.72214418574267 32.065 > 23 24 S 0.56929891307588 0.75000000000000 0.75514951984041 32.065 > 24 *25 Ge 0.41042673390962 0.75000000000000 0.91255506928989 72.640 > 25 26 Ge 0.91042673390962 0.75000000000000 0.58744493071011 72.640 > 26 27 Ge 0.58957326609038 0.25000000000000 0.08744493071011 72.640 > 27 28 Ge 0.08957326609038 0.25000000000000 0.41255506928989 72.640 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.751374070000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.857530879999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.997326080000001 Atomic positions (fractional): *1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 1 2 Mg 0.00000000000000 0.50000000000000 0.00000000000000 24.305 > 1 3 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 1 4 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 1 5 Mg 0.50000000000000 0.00000000000000 0.25000000000000 24.305 > 2 6 Mg 0.50000000000000 0.50000000000000 0.25000000000000 24.305 > 2 7 Mg 0.50000000000000 0.00000000000000 0.75000000000000 24.305 > 2 8 Mg 0.50000000000000 0.50000000000000 0.75000000000000 24.305 > 2 9 Mg 0.00000000000000 0.25000000000000 0.00000000000000 24.305 > 3 10 Mg 0.00000000000000 0.75000000000000 0.00000000000000 24.305 > 3 11 Mg 0.00000000000000 0.25000000000000 0.50000000000000 24.305 > 3 12 Mg 0.00000000000000 0.75000000000000 0.50000000000000 24.305 > 3 13 Mg 0.50000000000000 0.25000000000000 0.25000000000000 24.305 > 4 14 Mg 0.50000000000000 0.75000000000000 0.25000000000000 24.305 > 4 15 Mg 0.50000000000000 0.25000000000000 0.75000000000000 24.305 > 4 16 Mg 0.50000000000000 0.75000000000000 0.75000000000000 24.305 > 4 *17 Mg 0.23038881390334 0.37500000000000 0.24729991814641 24.305 > 5 18 Mg 0.23038881390334 0.87500000000000 0.24729991814641 24.305 > 5 19 Mg 0.23038881390334 0.37500000000000 0.74729991814641 24.305 > 5 20 Mg 0.23038881390334 0.87500000000000 0.74729991814641 24.305 > 5 21 Mg 0.26961118609666 0.12500000000000 0.49729991814641 24.305 > 6 22 Mg 0.26961118609666 0.62500000000000 0.49729991814641 24.305 > 6 23 Mg 0.26961118609666 0.12500000000000 0.99729991814641 24.305 > 6 24 Mg 0.26961118609666 0.62500000000000 0.99729991814641 24.305 > 6 25 Mg 0.76961118609666 0.12500000000000 0.25270008185359 24.305 > 7 26 Mg 0.76961118609666 0.62500000000000 0.25270008185359 24.305 > 7 27 Mg 0.76961118609666 0.12500000000000 0.75270008185359 24.305 > 7 28 Mg 0.76961118609666 0.62500000000000 0.75270008185359 24.305 > 7 29 Mg 0.73038881390334 0.37500000000000 0.00270008185359 24.305 > 8 30 Mg 0.73038881390334 0.87500000000000 0.00270008185359 24.305 > 8 31 Mg 0.73038881390334 0.37500000000000 0.50270008185359 24.305 > 8 32 Mg 0.73038881390334 0.87500000000000 0.50270008185359 24.305 > 8 *33 S 0.93070108692412 0.12500000000000 0.12757475992021 32.065 > 9 34 S 0.93070108692412 0.62500000000000 0.12757475992021 32.065 > 9 35 S 0.93070108692412 0.12500000000000 0.62757475992021 32.065 > 9 36 S 0.93070108692412 0.62500000000000 0.62757475992021 32.065 > 9 37 S 0.06929891307588 0.37500000000000 0.37242524007979 32.065 > 10 38 S 0.06929891307588 0.87500000000000 0.37242524007979 32.065 > 10 39 S 0.06929891307588 0.37500000000000 0.87242524007979 32.065 > 10 40 S 0.06929891307588 0.87500000000000 0.87242524007979 32.065 > 10 41 S 0.43070108692412 0.12500000000000 0.12242524007979 32.065 > 11 42 S 0.43070108692412 0.62500000000000 0.12242524007979 32.065 > 11 43 S 0.43070108692412 0.12500000000000 0.62242524007979 32.065 > 11 44 S 0.43070108692412 0.62500000000000 0.62242524007979 32.065 > 11 *45 S 0.66810261540678 0.24142823065420 0.12653097987598 32.065 > 12 46 S 0.66810261540678 0.74142823065420 0.12653097987598 32.065 > 12 47 S 0.66810261540678 0.24142823065420 0.62653097987598 32.065 > 12 48 S 0.66810261540678 0.74142823065420 0.62653097987598 32.065 > 12 49 S 0.33189738459322 0.49142823065420 0.37346902012402 32.065 > 13 50 S 0.33189738459322 0.99142823065420 0.37346902012402 32.065 > 13 51 S 0.33189738459322 0.49142823065420 0.87346902012402 32.065 > 13 52 S 0.33189738459322 0.99142823065420 0.87346902012402 32.065 > 13 53 S 0.16810261540678 0.00857176934580 0.12346902012402 32.065 > 14 54 S 0.16810261540678 0.50857176934580 0.12346902012402 32.065 > 14 55 S 0.16810261540678 0.00857176934580 0.62346902012402 32.065 > 14 56 S 0.16810261540678 0.50857176934580 0.62346902012402 32.065 > 14 57 S 0.33189738459322 0.25857176934580 0.37346902012402 32.065 > 15 58 S 0.33189738459322 0.75857176934580 0.37346902012402 32.065 > 15 59 S 0.33189738459322 0.25857176934580 0.87346902012402 32.065 > 15 60 S 0.33189738459322 0.75857176934580 0.87346902012402 32.065 > 15 61 S 0.83189738459322 0.25857176934580 0.37653097987598 32.065 > 16 62 S 0.83189738459322 0.75857176934580 0.37653097987598 32.065 > 16 63 S 0.83189738459322 0.25857176934580 0.87653097987598 32.065 > 16 64 S 0.83189738459322 0.75857176934580 0.87653097987598 32.065 > 16 65 S 0.66810261540678 0.00857176934580 0.12653097987598 32.065 > 17 66 S 0.66810261540678 0.50857176934580 0.12653097987598 32.065 > 17 67 S 0.66810261540678 0.00857176934580 0.62653097987598 32.065 > 17 68 S 0.66810261540678 0.50857176934580 0.62653097987598 32.065 > 17 69 S 0.83189738459322 0.49142823065420 0.37653097987598 32.065 > 18 70 S 0.83189738459322 0.99142823065420 0.37653097987598 32.065 > 18 71 S 0.83189738459322 0.49142823065420 0.87653097987598 32.065 > 18 72 S 0.83189738459322 0.99142823065420 0.87653097987598 32.065 > 18 *73 S 0.90696550120635 0.37500000000000 0.11107209287134 32.065 > 19 74 S 0.90696550120635 0.87500000000000 0.11107209287134 32.065 > 19 75 S 0.90696550120635 0.37500000000000 0.61107209287134 32.065 > 19 76 S 0.90696550120635 0.87500000000000 0.61107209287134 32.065 > 19 77 S 0.16810261540678 0.24142823065420 0.12346902012402 32.065 > 20 78 S 0.16810261540678 0.74142823065420 0.12346902012402 32.065 > 20 79 S 0.16810261540678 0.24142823065420 0.62346902012402 32.065 > 20 80 S 0.16810261540678 0.74142823065420 0.62346902012402 32.065 > 20 81 S 0.40696550120635 0.37500000000000 0.13892790712866 32.065 > 21 82 S 0.40696550120635 0.87500000000000 0.13892790712866 32.065 > 21 83 S 0.40696550120635 0.37500000000000 0.63892790712866 32.065 > 21 84 S 0.40696550120635 0.87500000000000 0.63892790712866 32.065 > 21 85 S 0.09303449879365 0.12500000000000 0.38892790712866 32.065 > 22 86 S 0.09303449879365 0.62500000000000 0.38892790712866 32.065 > 22 87 S 0.09303449879365 0.12500000000000 0.88892790712866 32.065 > 22 88 S 0.09303449879365 0.62500000000000 0.88892790712866 32.065 > 22 89 S 0.59303449879365 0.12500000000000 0.36107209287134 32.065 > 23 90 S 0.59303449879365 0.62500000000000 0.36107209287134 32.065 > 23 91 S 0.59303449879365 0.12500000000000 0.86107209287134 32.065 > 23 92 S 0.59303449879365 0.62500000000000 0.86107209287134 32.065 > 23 93 S 0.56929891307588 0.37500000000000 0.37757475992021 32.065 > 24 94 S 0.56929891307588 0.87500000000000 0.37757475992021 32.065 > 24 95 S 0.56929891307588 0.37500000000000 0.87757475992021 32.065 > 24 96 S 0.56929891307588 0.87500000000000 0.87757475992021 32.065 > 24 *97 Ge 0.41042673390962 0.37500000000000 0.45627753464494 72.640 > 25 98 Ge 0.41042673390962 0.87500000000000 0.45627753464494 72.640 > 25 99 Ge 0.41042673390962 0.37500000000000 0.95627753464494 72.640 > 25 100 Ge 0.41042673390962 0.87500000000000 0.95627753464494 72.640 > 25 101 Ge 0.91042673390962 0.37500000000000 0.29372246535506 72.640 > 26 102 Ge 0.91042673390962 0.87500000000000 0.29372246535506 72.640 > 26 103 Ge 0.91042673390962 0.37500000000000 0.79372246535506 72.640 > 26 104 Ge 0.91042673390962 0.87500000000000 0.79372246535506 72.640 > 26 105 Ge 0.58957326609038 0.12500000000000 0.04372246535506 72.640 > 27 106 Ge 0.58957326609038 0.62500000000000 0.04372246535506 72.640 > 27 107 Ge 0.58957326609038 0.12500000000000 0.54372246535506 72.640 > 27 108 Ge 0.58957326609038 0.62500000000000 0.54372246535506 72.640 > 27 109 Ge 0.08957326609038 0.12500000000000 0.20627753464494 72.640 > 28 110 Ge 0.08957326609038 0.62500000000000 0.20627753464494 72.640 > 28 111 Ge 0.08957326609038 0.12500000000000 0.70627753464494 72.640 > 28 112 Ge 0.08957326609038 0.62500000000000 0.70627753464494 72.640 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.3226081 0.0000000 0.0000000 0.0000000 5.3533945 0.0000000 0.0000000 0.0000000 6.2005252 -------------------------- Born effective charges -------------------------- 1 Mg 1.7797377 0.6054652 0.1925828 0.4469086 2.2440869 0.2896263 -0.1601419 -0.1640932 2.5415213 2 Mg 1.7797377 0.6054652 -0.1925828 0.4469086 2.2440869 -0.2896263 0.1601419 0.1640932 2.5415213 3 Mg 1.7797377 -0.6054652 0.1925828 -0.4469086 2.2440869 -0.2896263 -0.1601419 0.1640932 2.5415213 4 Mg 1.7797377 -0.6054652 -0.1925828 -0.4469086 2.2440869 0.2896263 0.1601419 -0.1640932 2.5415213 5 Mg 2.7511306 0.0000000 0.1083953 0.0000000 2.3898688 0.0000000 -0.1385622 0.0000000 2.2628277 6 Mg 2.7511306 0.0000000 -0.1083953 0.0000000 2.3898688 0.0000000 0.1385622 0.0000000 2.2628277 7 Mg 2.7511306 0.0000000 0.1083953 0.0000000 2.3898688 0.0000000 -0.1385622 0.0000000 2.2628277 8 Mg 2.7511306 0.0000000 -0.1083953 0.0000000 2.3898688 0.0000000 0.1385622 0.0000000 2.2628277 9 S -2.2039579 0.0000000 -0.0397253 0.0000000 -1.3481145 0.0000000 0.1248711 0.0000000 -1.8170083 10 S -2.2039579 0.0000000 -0.0397253 0.0000000 -1.3481145 0.0000000 0.1248711 0.0000000 -1.8170083 11 S -2.2039579 0.0000000 0.0397253 0.0000000 -1.3481145 0.0000000 -0.1248711 0.0000000 -1.8170083 12 S -1.5722664 -0.2331851 -0.0146930 -0.3651977 -2.2004781 -0.0020928 0.0100639 0.1163418 -1.7895930 13 S -1.5722664 0.2331851 -0.0146930 0.3651977 -2.2004781 0.0020928 0.0100639 -0.1163418 -1.7895930 14 S -1.5722664 0.2331851 0.0146930 0.3651977 -2.2004781 -0.0020928 -0.0100639 0.1163418 -1.7895930 15 S -1.5722664 -0.2331851 -0.0146930 -0.3651977 -2.2004781 -0.0020928 0.0100639 0.1163418 -1.7895930 16 S -1.5722664 -0.2331851 0.0146930 -0.3651977 -2.2004781 0.0020928 -0.0100639 -0.1163418 -1.7895930 17 S -1.5722664 0.2331851 -0.0146930 0.3651977 -2.2004781 0.0020928 0.0100639 -0.1163418 -1.7895930 18 S -1.5722664 0.2331851 0.0146930 0.3651977 -2.2004781 -0.0020928 -0.0100639 0.1163418 -1.7895930 19 S -1.4193296 0.0000000 0.0520228 0.0000000 -1.3483103 0.0000000 0.0590820 0.0000000 -2.7062128 20 S -1.5722664 -0.2331851 0.0146930 -0.3651977 -2.2004781 0.0020928 -0.0100639 -0.1163418 -1.7895930 21 S -1.4193296 0.0000000 -0.0520228 0.0000000 -1.3483103 0.0000000 -0.0590820 0.0000000 -2.7062128 22 S -1.4193296 0.0000000 0.0520228 0.0000000 -1.3483103 0.0000000 0.0590820 0.0000000 -2.7062128 23 S -1.4193296 0.0000000 -0.0520228 0.0000000 -1.3483103 0.0000000 -0.0590820 0.0000000 -2.7062128 24 S -2.2039579 0.0000000 0.0397253 0.0000000 -1.3481145 0.0000000 -0.1248711 0.0000000 -1.8170083 25 Ge 2.2369522 0.0000000 -0.0329582 0.0000000 2.4634253 0.0000000 0.0261621 0.0000000 3.2980581 26 Ge 2.2369522 0.0000000 0.0329582 0.0000000 2.4634253 0.0000000 -0.0261621 0.0000000 3.2980581 27 Ge 2.2369522 0.0000000 -0.0329582 0.0000000 2.4634253 0.0000000 0.0261621 0.0000000 3.2980581 28 Ge 2.2369522 0.0000000 0.0329582 0.0000000 2.4634253 0.0000000 -0.0261621 0.0000000 3.2980581 ---------------------------------------------------------------------------- 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: 1910 Number of blocks in projector: 1910 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: 458 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 330 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 330 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 264 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 264 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 264 Use standard eigh solver. Tree of FC basis block matrices: - (1910, 1872), data: False |-- (264, 258), data: True |-- (264, 258), data: True |-- (264, 258), data: True |-- (330, 326), data: True |-- (330, 326), data: True |-- (458, 446), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.007 Solver_block: 100 / 480 - Time: 0.661 Solver_block: 200 / 480 - Time: 0.614 Solver_block: 300 / 480 - Time: 0.607 Solver_block: 400 / 480 - Time: 0.606 Solver_block: 480 / 480 - Time: 0.559 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.099 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) 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: 1910 Number of blocks in projector: 1910 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: 458 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 330 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 330 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 264 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 264 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 264 Use standard eigh solver. Tree of FC basis block matrices: - (1910, 1872), data: False |-- (264, 258), data: True |-- (264, 258), data: True |-- (264, 258), data: True |-- (330, 326), data: True |-- (330, 326), data: True |-- (458, 446), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 03:18:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:18:45]------------------------- Compiled with OpenMP support (max 48 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 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.751374070000001 0.000000000000000 0.000000000000000 b 0.000000000000000 7.428765439999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.998663040000000 Atomic positions (fractional): 1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 2 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 3 Mg 0.00000000000000 0.50000000000000 0.00000000000000 24.305 4 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 5 Mg 0.23038881390334 0.75000000000000 0.49459983629282 24.305 6 Mg 0.26961118609666 0.25000000000000 0.99459983629282 24.305 7 Mg 0.76961118609666 0.25000000000000 0.50540016370718 24.305 8 Mg 0.73038881390334 0.75000000000000 0.00540016370719 24.305 9 S 0.93070108692412 0.25000000000000 0.25514951984041 32.065 10 S 0.06929891307588 0.75000000000000 0.74485048015959 32.065 11 S 0.43070108692412 0.25000000000000 0.24485048015959 32.065 12 S 0.66810261540678 0.48285646130841 0.25306195975196 32.065 13 S 0.33189738459322 0.98285646130841 0.74693804024804 32.065 14 S 0.16810261540678 0.01714353869159 0.24693804024804 32.065 15 S 0.33189738459322 0.51714353869159 0.74693804024804 32.065 16 S 0.83189738459322 0.51714353869159 0.75306195975196 32.065 17 S 0.66810261540678 0.01714353869159 0.25306195975196 32.065 18 S 0.83189738459322 0.98285646130841 0.75306195975196 32.065 19 S 0.90696550120635 0.75000000000000 0.22214418574267 32.065 20 S 0.16810261540678 0.48285646130841 0.24693804024804 32.065 21 S 0.40696550120635 0.75000000000000 0.27785581425733 32.065 22 S 0.09303449879365 0.25000000000000 0.77785581425733 32.065 23 S 0.59303449879365 0.25000000000000 0.72214418574267 32.065 24 S 0.56929891307588 0.75000000000000 0.75514951984041 32.065 25 Ge 0.41042673390962 0.75000000000000 0.91255506928989 72.640 26 Ge 0.91042673390962 0.75000000000000 0.58744493071011 72.640 27 Ge 0.58957326609038 0.25000000000000 0.08744493071011 72.640 28 Ge 0.08957326609038 0.25000000000000 0.41255506928989 72.640 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.751374070000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.857530879999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.997326080000001 Atomic positions (fractional): 1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 1 2 Mg 0.00000000000000 0.50000000000000 0.00000000000000 24.305 > 1 3 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 1 4 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 1 5 Mg 0.50000000000000 0.00000000000000 0.25000000000000 24.305 > 5 6 Mg 0.50000000000000 0.50000000000000 0.25000000000000 24.305 > 5 7 Mg 0.50000000000000 0.00000000000000 0.75000000000000 24.305 > 5 8 Mg 0.50000000000000 0.50000000000000 0.75000000000000 24.305 > 5 9 Mg 0.00000000000000 0.25000000000000 0.00000000000000 24.305 > 9 10 Mg 0.00000000000000 0.75000000000000 0.00000000000000 24.305 > 9 11 Mg 0.00000000000000 0.25000000000000 0.50000000000000 24.305 > 9 12 Mg 0.00000000000000 0.75000000000000 0.50000000000000 24.305 > 9 13 Mg 0.50000000000000 0.25000000000000 0.25000000000000 24.305 > 13 14 Mg 0.50000000000000 0.75000000000000 0.25000000000000 24.305 > 13 15 Mg 0.50000000000000 0.25000000000000 0.75000000000000 24.305 > 13 16 Mg 0.50000000000000 0.75000000000000 0.75000000000000 24.305 > 13 17 Mg 0.23038881390334 0.37500000000000 0.24729991814641 24.305 > 17 18 Mg 0.23038881390334 0.87500000000000 0.24729991814641 24.305 > 17 19 Mg 0.23038881390334 0.37500000000000 0.74729991814641 24.305 > 17 20 Mg 0.23038881390334 0.87500000000000 0.74729991814641 24.305 > 17 21 Mg 0.26961118609666 0.12500000000000 0.49729991814641 24.305 > 21 22 Mg 0.26961118609666 0.62500000000000 0.49729991814641 24.305 > 21 23 Mg 0.26961118609666 0.12500000000000 0.99729991814641 24.305 > 21 24 Mg 0.26961118609666 0.62500000000000 0.99729991814641 24.305 > 21 25 Mg 0.76961118609666 0.12500000000000 0.25270008185359 24.305 > 25 26 Mg 0.76961118609666 0.62500000000000 0.25270008185359 24.305 > 25 27 Mg 0.76961118609666 0.12500000000000 0.75270008185359 24.305 > 25 28 Mg 0.76961118609666 0.62500000000000 0.75270008185359 24.305 > 25 29 Mg 0.73038881390334 0.37500000000000 0.00270008185359 24.305 > 29 30 Mg 0.73038881390334 0.87500000000000 0.00270008185359 24.305 > 29 31 Mg 0.73038881390334 0.37500000000000 0.50270008185359 24.305 > 29 32 Mg 0.73038881390334 0.87500000000000 0.50270008185359 24.305 > 29 33 S 0.93070108692412 0.12500000000000 0.12757475992021 32.065 > 33 34 S 0.93070108692412 0.62500000000000 0.12757475992021 32.065 > 33 35 S 0.93070108692412 0.12500000000000 0.62757475992021 32.065 > 33 36 S 0.93070108692412 0.62500000000000 0.62757475992021 32.065 > 33 37 S 0.06929891307588 0.37500000000000 0.37242524007979 32.065 > 37 38 S 0.06929891307588 0.87500000000000 0.37242524007979 32.065 > 37 39 S 0.06929891307588 0.37500000000000 0.87242524007979 32.065 > 37 40 S 0.06929891307588 0.87500000000000 0.87242524007979 32.065 > 37 41 S 0.43070108692412 0.12500000000000 0.12242524007979 32.065 > 41 42 S 0.43070108692412 0.62500000000000 0.12242524007979 32.065 > 41 43 S 0.43070108692412 0.12500000000000 0.62242524007979 32.065 > 41 44 S 0.43070108692412 0.62500000000000 0.62242524007979 32.065 > 41 45 S 0.66810261540678 0.24142823065420 0.12653097987598 32.065 > 45 46 S 0.66810261540678 0.74142823065420 0.12653097987598 32.065 > 45 47 S 0.66810261540678 0.24142823065420 0.62653097987598 32.065 > 45 48 S 0.66810261540678 0.74142823065420 0.62653097987598 32.065 > 45 49 S 0.33189738459322 0.49142823065420 0.37346902012402 32.065 > 49 50 S 0.33189738459322 0.99142823065420 0.37346902012402 32.065 > 49 51 S 0.33189738459322 0.49142823065420 0.87346902012402 32.065 > 49 52 S 0.33189738459322 0.99142823065420 0.87346902012402 32.065 > 49 53 S 0.16810261540678 0.00857176934580 0.12346902012402 32.065 > 53 54 S 0.16810261540678 0.50857176934580 0.12346902012402 32.065 > 53 55 S 0.16810261540678 0.00857176934580 0.62346902012402 32.065 > 53 56 S 0.16810261540678 0.50857176934580 0.62346902012402 32.065 > 53 57 S 0.33189738459322 0.25857176934580 0.37346902012402 32.065 > 57 58 S 0.33189738459322 0.75857176934580 0.37346902012402 32.065 > 57 59 S 0.33189738459322 0.25857176934580 0.87346902012402 32.065 > 57 60 S 0.33189738459322 0.75857176934580 0.87346902012402 32.065 > 57 61 S 0.83189738459322 0.25857176934580 0.37653097987598 32.065 > 61 62 S 0.83189738459322 0.75857176934580 0.37653097987598 32.065 > 61 63 S 0.83189738459322 0.25857176934580 0.87653097987598 32.065 > 61 64 S 0.83189738459322 0.75857176934580 0.87653097987598 32.065 > 61 65 S 0.66810261540678 0.00857176934580 0.12653097987598 32.065 > 65 66 S 0.66810261540678 0.50857176934580 0.12653097987598 32.065 > 65 67 S 0.66810261540678 0.00857176934580 0.62653097987598 32.065 > 65 68 S 0.66810261540678 0.50857176934580 0.62653097987598 32.065 > 65 69 S 0.83189738459322 0.49142823065420 0.37653097987598 32.065 > 69 70 S 0.83189738459322 0.99142823065420 0.37653097987598 32.065 > 69 71 S 0.83189738459322 0.49142823065420 0.87653097987598 32.065 > 69 72 S 0.83189738459322 0.99142823065420 0.87653097987598 32.065 > 69 73 S 0.90696550120635 0.37500000000000 0.11107209287134 32.065 > 73 74 S 0.90696550120635 0.87500000000000 0.11107209287134 32.065 > 73 75 S 0.90696550120635 0.37500000000000 0.61107209287134 32.065 > 73 76 S 0.90696550120635 0.87500000000000 0.61107209287134 32.065 > 73 77 S 0.16810261540678 0.24142823065420 0.12346902012402 32.065 > 77 78 S 0.16810261540678 0.74142823065420 0.12346902012402 32.065 > 77 79 S 0.16810261540678 0.24142823065420 0.62346902012402 32.065 > 77 80 S 0.16810261540678 0.74142823065420 0.62346902012402 32.065 > 77 81 S 0.40696550120635 0.37500000000000 0.13892790712866 32.065 > 81 82 S 0.40696550120635 0.87500000000000 0.13892790712866 32.065 > 81 83 S 0.40696550120635 0.37500000000000 0.63892790712866 32.065 > 81 84 S 0.40696550120635 0.87500000000000 0.63892790712866 32.065 > 81 85 S 0.09303449879365 0.12500000000000 0.38892790712866 32.065 > 85 86 S 0.09303449879365 0.62500000000000 0.38892790712866 32.065 > 85 87 S 0.09303449879365 0.12500000000000 0.88892790712866 32.065 > 85 88 S 0.09303449879365 0.62500000000000 0.88892790712866 32.065 > 85 89 S 0.59303449879365 0.12500000000000 0.36107209287134 32.065 > 89 90 S 0.59303449879365 0.62500000000000 0.36107209287134 32.065 > 89 91 S 0.59303449879365 0.12500000000000 0.86107209287134 32.065 > 89 92 S 0.59303449879365 0.62500000000000 0.86107209287134 32.065 > 89 93 S 0.56929891307588 0.37500000000000 0.37757475992021 32.065 > 93 94 S 0.56929891307588 0.87500000000000 0.37757475992021 32.065 > 93 95 S 0.56929891307588 0.37500000000000 0.87757475992021 32.065 > 93 96 S 0.56929891307588 0.87500000000000 0.87757475992021 32.065 > 93 97 Ge 0.41042673390962 0.37500000000000 0.45627753464494 72.640 > 97 98 Ge 0.41042673390962 0.87500000000000 0.45627753464494 72.640 > 97 99 Ge 0.41042673390962 0.37500000000000 0.95627753464494 72.640 > 97 100 Ge 0.41042673390962 0.87500000000000 0.95627753464494 72.640 > 97 101 Ge 0.91042673390962 0.37500000000000 0.29372246535506 72.640 > 101 102 Ge 0.91042673390962 0.87500000000000 0.29372246535506 72.640 > 101 103 Ge 0.91042673390962 0.37500000000000 0.79372246535506 72.640 > 101 104 Ge 0.91042673390962 0.87500000000000 0.79372246535506 72.640 > 101 105 Ge 0.58957326609038 0.12500000000000 0.04372246535506 72.640 > 105 106 Ge 0.58957326609038 0.62500000000000 0.04372246535506 72.640 > 105 107 Ge 0.58957326609038 0.12500000000000 0.54372246535506 72.640 > 105 108 Ge 0.58957326609038 0.62500000000000 0.54372246535506 72.640 > 105 109 Ge 0.08957326609038 0.12500000000000 0.20627753464494 72.640 > 109 110 Ge 0.08957326609038 0.62500000000000 0.20627753464494 72.640 > 109 111 Ge 0.08957326609038 0.12500000000000 0.70627753464494 72.640 > 109 112 Ge 0.08957326609038 0.62500000000000 0.70627753464494 72.640 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.3226081 0.0000000 0.0000000 0.0000000 5.3533945 0.0000000 0.0000000 0.0000000 6.2005252 -------------------------- Born effective charges -------------------------- 1 Mg 1.7797377 0.6054652 0.1925828 0.4469086 2.2440869 0.2896263 -0.1601419 -0.1640932 2.5415213 2 Mg 1.7797377 0.6054652 -0.1925828 0.4469086 2.2440869 -0.2896263 0.1601419 0.1640932 2.5415213 3 Mg 1.7797377 -0.6054652 0.1925828 -0.4469086 2.2440869 -0.2896263 -0.1601419 0.1640932 2.5415213 4 Mg 1.7797377 -0.6054652 -0.1925828 -0.4469086 2.2440869 0.2896263 0.1601419 -0.1640932 2.5415213 5 Mg 2.7511306 0.0000000 0.1083953 0.0000000 2.3898688 0.0000000 -0.1385622 0.0000000 2.2628277 6 Mg 2.7511306 0.0000000 -0.1083953 0.0000000 2.3898688 0.0000000 0.1385622 0.0000000 2.2628277 7 Mg 2.7511306 0.0000000 0.1083953 0.0000000 2.3898688 0.0000000 -0.1385622 0.0000000 2.2628277 8 Mg 2.7511306 0.0000000 -0.1083953 0.0000000 2.3898688 0.0000000 0.1385622 0.0000000 2.2628277 9 S -2.2039579 0.0000000 -0.0397253 0.0000000 -1.3481145 0.0000000 0.1248711 0.0000000 -1.8170083 10 S -2.2039579 0.0000000 -0.0397253 0.0000000 -1.3481145 0.0000000 0.1248711 0.0000000 -1.8170083 11 S -2.2039579 0.0000000 0.0397253 0.0000000 -1.3481145 0.0000000 -0.1248711 0.0000000 -1.8170083 12 S -1.5722664 -0.2331851 -0.0146930 -0.3651977 -2.2004781 -0.0020928 0.0100639 0.1163418 -1.7895930 13 S -1.5722664 0.2331851 -0.0146930 0.3651977 -2.2004781 0.0020928 0.0100639 -0.1163418 -1.7895930 14 S -1.5722664 0.2331851 0.0146930 0.3651977 -2.2004781 -0.0020928 -0.0100639 0.1163418 -1.7895930 15 S -1.5722664 -0.2331851 -0.0146930 -0.3651977 -2.2004781 -0.0020928 0.0100639 0.1163418 -1.7895930 16 S -1.5722664 -0.2331851 0.0146930 -0.3651977 -2.2004781 0.0020928 -0.0100639 -0.1163418 -1.7895930 17 S -1.5722664 0.2331851 -0.0146930 0.3651977 -2.2004781 0.0020928 0.0100639 -0.1163418 -1.7895930 18 S -1.5722664 0.2331851 0.0146930 0.3651977 -2.2004781 -0.0020928 -0.0100639 0.1163418 -1.7895930 19 S -1.4193296 0.0000000 0.0520228 0.0000000 -1.3483103 0.0000000 0.0590820 0.0000000 -2.7062128 20 S -1.5722664 -0.2331851 0.0146930 -0.3651977 -2.2004781 0.0020928 -0.0100639 -0.1163418 -1.7895930 21 S -1.4193296 0.0000000 -0.0520228 0.0000000 -1.3483103 0.0000000 -0.0590820 0.0000000 -2.7062128 22 S -1.4193296 0.0000000 0.0520228 0.0000000 -1.3483103 0.0000000 0.0590820 0.0000000 -2.7062128 23 S -1.4193296 0.0000000 -0.0520228 0.0000000 -1.3483103 0.0000000 -0.0590820 0.0000000 -2.7062128 24 S -2.2039579 0.0000000 0.0397253 0.0000000 -1.3481145 0.0000000 -0.1248711 0.0000000 -1.8170083 25 Ge 2.2369522 0.0000000 -0.0329582 0.0000000 2.4634253 0.0000000 0.0261621 0.0000000 3.2980581 26 Ge 2.2369522 0.0000000 0.0329582 0.0000000 2.4634253 0.0000000 -0.0261621 0.0000000 3.2980581 27 Ge 2.2369522 0.0000000 -0.0329582 0.0000000 2.4634253 0.0000000 0.0261621 0.0000000 3.2980581 28 Ge 2.2369522 0.0000000 0.0329582 0.0000000 2.4634253 0.0000000 -0.0261621 0.0000000 3.2980581 ---------------------------------------------------------------------------- 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[ 45, 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[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (yyy) 0.00000001 (yyy) 0.00000001 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zx) 0.00000000 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 03:19:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:19:13]------------------------- Compiled with OpenMP support (max 48 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 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.751374070000001 0.000000000000000 0.000000000000000 b 0.000000000000000 7.428765439999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.998663040000000 Atomic positions (fractional): 1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 2 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 3 Mg 0.00000000000000 0.50000000000000 0.00000000000000 24.305 4 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 5 Mg 0.23038881390334 0.75000000000000 0.49459983629282 24.305 6 Mg 0.26961118609666 0.25000000000000 0.99459983629282 24.305 7 Mg 0.76961118609666 0.25000000000000 0.50540016370718 24.305 8 Mg 0.73038881390334 0.75000000000000 0.00540016370719 24.305 9 S 0.93070108692412 0.25000000000000 0.25514951984041 32.065 10 S 0.06929891307588 0.75000000000000 0.74485048015959 32.065 11 S 0.43070108692412 0.25000000000000 0.24485048015959 32.065 12 S 0.66810261540678 0.48285646130841 0.25306195975196 32.065 13 S 0.33189738459322 0.98285646130841 0.74693804024804 32.065 14 S 0.16810261540678 0.01714353869159 0.24693804024804 32.065 15 S 0.33189738459322 0.51714353869159 0.74693804024804 32.065 16 S 0.83189738459322 0.51714353869159 0.75306195975196 32.065 17 S 0.66810261540678 0.01714353869159 0.25306195975196 32.065 18 S 0.83189738459322 0.98285646130841 0.75306195975196 32.065 19 S 0.90696550120635 0.75000000000000 0.22214418574267 32.065 20 S 0.16810261540678 0.48285646130841 0.24693804024804 32.065 21 S 0.40696550120635 0.75000000000000 0.27785581425733 32.065 22 S 0.09303449879365 0.25000000000000 0.77785581425733 32.065 23 S 0.59303449879365 0.25000000000000 0.72214418574267 32.065 24 S 0.56929891307588 0.75000000000000 0.75514951984041 32.065 25 Ge 0.41042673390962 0.75000000000000 0.91255506928989 72.640 26 Ge 0.91042673390962 0.75000000000000 0.58744493071011 72.640 27 Ge 0.58957326609038 0.25000000000000 0.08744493071011 72.640 28 Ge 0.08957326609038 0.25000000000000 0.41255506928989 72.640 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.751374070000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.857530879999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.997326080000001 Atomic positions (fractional): 1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 1 2 Mg 0.00000000000000 0.50000000000000 0.00000000000000 24.305 > 1 3 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 1 4 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 1 5 Mg 0.50000000000000 0.00000000000000 0.25000000000000 24.305 > 5 6 Mg 0.50000000000000 0.50000000000000 0.25000000000000 24.305 > 5 7 Mg 0.50000000000000 0.00000000000000 0.75000000000000 24.305 > 5 8 Mg 0.50000000000000 0.50000000000000 0.75000000000000 24.305 > 5 9 Mg 0.00000000000000 0.25000000000000 0.00000000000000 24.305 > 9 10 Mg 0.00000000000000 0.75000000000000 0.00000000000000 24.305 > 9 11 Mg 0.00000000000000 0.25000000000000 0.50000000000000 24.305 > 9 12 Mg 0.00000000000000 0.75000000000000 0.50000000000000 24.305 > 9 13 Mg 0.50000000000000 0.25000000000000 0.25000000000000 24.305 > 13 14 Mg 0.50000000000000 0.75000000000000 0.25000000000000 24.305 > 13 15 Mg 0.50000000000000 0.25000000000000 0.75000000000000 24.305 > 13 16 Mg 0.50000000000000 0.75000000000000 0.75000000000000 24.305 > 13 17 Mg 0.23038881390334 0.37500000000000 0.24729991814641 24.305 > 17 18 Mg 0.23038881390334 0.87500000000000 0.24729991814641 24.305 > 17 19 Mg 0.23038881390334 0.37500000000000 0.74729991814641 24.305 > 17 20 Mg 0.23038881390334 0.87500000000000 0.74729991814641 24.305 > 17 21 Mg 0.26961118609666 0.12500000000000 0.49729991814641 24.305 > 21 22 Mg 0.26961118609666 0.62500000000000 0.49729991814641 24.305 > 21 23 Mg 0.26961118609666 0.12500000000000 0.99729991814641 24.305 > 21 24 Mg 0.26961118609666 0.62500000000000 0.99729991814641 24.305 > 21 25 Mg 0.76961118609666 0.12500000000000 0.25270008185359 24.305 > 25 26 Mg 0.76961118609666 0.62500000000000 0.25270008185359 24.305 > 25 27 Mg 0.76961118609666 0.12500000000000 0.75270008185359 24.305 > 25 28 Mg 0.76961118609666 0.62500000000000 0.75270008185359 24.305 > 25 29 Mg 0.73038881390334 0.37500000000000 0.00270008185359 24.305 > 29 30 Mg 0.73038881390334 0.87500000000000 0.00270008185359 24.305 > 29 31 Mg 0.73038881390334 0.37500000000000 0.50270008185359 24.305 > 29 32 Mg 0.73038881390334 0.87500000000000 0.50270008185359 24.305 > 29 33 S 0.93070108692412 0.12500000000000 0.12757475992021 32.065 > 33 34 S 0.93070108692412 0.62500000000000 0.12757475992021 32.065 > 33 35 S 0.93070108692412 0.12500000000000 0.62757475992021 32.065 > 33 36 S 0.93070108692412 0.62500000000000 0.62757475992021 32.065 > 33 37 S 0.06929891307588 0.37500000000000 0.37242524007979 32.065 > 37 38 S 0.06929891307588 0.87500000000000 0.37242524007979 32.065 > 37 39 S 0.06929891307588 0.37500000000000 0.87242524007979 32.065 > 37 40 S 0.06929891307588 0.87500000000000 0.87242524007979 32.065 > 37 41 S 0.43070108692412 0.12500000000000 0.12242524007979 32.065 > 41 42 S 0.43070108692412 0.62500000000000 0.12242524007979 32.065 > 41 43 S 0.43070108692412 0.12500000000000 0.62242524007979 32.065 > 41 44 S 0.43070108692412 0.62500000000000 0.62242524007979 32.065 > 41 45 S 0.66810261540678 0.24142823065420 0.12653097987598 32.065 > 45 46 S 0.66810261540678 0.74142823065420 0.12653097987598 32.065 > 45 47 S 0.66810261540678 0.24142823065420 0.62653097987598 32.065 > 45 48 S 0.66810261540678 0.74142823065420 0.62653097987598 32.065 > 45 49 S 0.33189738459322 0.49142823065420 0.37346902012402 32.065 > 49 50 S 0.33189738459322 0.99142823065420 0.37346902012402 32.065 > 49 51 S 0.33189738459322 0.49142823065420 0.87346902012402 32.065 > 49 52 S 0.33189738459322 0.99142823065420 0.87346902012402 32.065 > 49 53 S 0.16810261540678 0.00857176934580 0.12346902012402 32.065 > 53 54 S 0.16810261540678 0.50857176934580 0.12346902012402 32.065 > 53 55 S 0.16810261540678 0.00857176934580 0.62346902012402 32.065 > 53 56 S 0.16810261540678 0.50857176934580 0.62346902012402 32.065 > 53 57 S 0.33189738459322 0.25857176934580 0.37346902012402 32.065 > 57 58 S 0.33189738459322 0.75857176934580 0.37346902012402 32.065 > 57 59 S 0.33189738459322 0.25857176934580 0.87346902012402 32.065 > 57 60 S 0.33189738459322 0.75857176934580 0.87346902012402 32.065 > 57 61 S 0.83189738459322 0.25857176934580 0.37653097987598 32.065 > 61 62 S 0.83189738459322 0.75857176934580 0.37653097987598 32.065 > 61 63 S 0.83189738459322 0.25857176934580 0.87653097987598 32.065 > 61 64 S 0.83189738459322 0.75857176934580 0.87653097987598 32.065 > 61 65 S 0.66810261540678 0.00857176934580 0.12653097987598 32.065 > 65 66 S 0.66810261540678 0.50857176934580 0.12653097987598 32.065 > 65 67 S 0.66810261540678 0.00857176934580 0.62653097987598 32.065 > 65 68 S 0.66810261540678 0.50857176934580 0.62653097987598 32.065 > 65 69 S 0.83189738459322 0.49142823065420 0.37653097987598 32.065 > 69 70 S 0.83189738459322 0.99142823065420 0.37653097987598 32.065 > 69 71 S 0.83189738459322 0.49142823065420 0.87653097987598 32.065 > 69 72 S 0.83189738459322 0.99142823065420 0.87653097987598 32.065 > 69 73 S 0.90696550120635 0.37500000000000 0.11107209287134 32.065 > 73 74 S 0.90696550120635 0.87500000000000 0.11107209287134 32.065 > 73 75 S 0.90696550120635 0.37500000000000 0.61107209287134 32.065 > 73 76 S 0.90696550120635 0.87500000000000 0.61107209287134 32.065 > 73 77 S 0.16810261540678 0.24142823065420 0.12346902012402 32.065 > 77 78 S 0.16810261540678 0.74142823065420 0.12346902012402 32.065 > 77 79 S 0.16810261540678 0.24142823065420 0.62346902012402 32.065 > 77 80 S 0.16810261540678 0.74142823065420 0.62346902012402 32.065 > 77 81 S 0.40696550120635 0.37500000000000 0.13892790712866 32.065 > 81 82 S 0.40696550120635 0.87500000000000 0.13892790712866 32.065 > 81 83 S 0.40696550120635 0.37500000000000 0.63892790712866 32.065 > 81 84 S 0.40696550120635 0.87500000000000 0.63892790712866 32.065 > 81 85 S 0.09303449879365 0.12500000000000 0.38892790712866 32.065 > 85 86 S 0.09303449879365 0.62500000000000 0.38892790712866 32.065 > 85 87 S 0.09303449879365 0.12500000000000 0.88892790712866 32.065 > 85 88 S 0.09303449879365 0.62500000000000 0.88892790712866 32.065 > 85 89 S 0.59303449879365 0.12500000000000 0.36107209287134 32.065 > 89 90 S 0.59303449879365 0.62500000000000 0.36107209287134 32.065 > 89 91 S 0.59303449879365 0.12500000000000 0.86107209287134 32.065 > 89 92 S 0.59303449879365 0.62500000000000 0.86107209287134 32.065 > 89 93 S 0.56929891307588 0.37500000000000 0.37757475992021 32.065 > 93 94 S 0.56929891307588 0.87500000000000 0.37757475992021 32.065 > 93 95 S 0.56929891307588 0.37500000000000 0.87757475992021 32.065 > 93 96 S 0.56929891307588 0.87500000000000 0.87757475992021 32.065 > 93 97 Ge 0.41042673390962 0.37500000000000 0.45627753464494 72.640 > 97 98 Ge 0.41042673390962 0.87500000000000 0.45627753464494 72.640 > 97 99 Ge 0.41042673390962 0.37500000000000 0.95627753464494 72.640 > 97 100 Ge 0.41042673390962 0.87500000000000 0.95627753464494 72.640 > 97 101 Ge 0.91042673390962 0.37500000000000 0.29372246535506 72.640 > 101 102 Ge 0.91042673390962 0.87500000000000 0.29372246535506 72.640 > 101 103 Ge 0.91042673390962 0.37500000000000 0.79372246535506 72.640 > 101 104 Ge 0.91042673390962 0.87500000000000 0.79372246535506 72.640 > 101 105 Ge 0.58957326609038 0.12500000000000 0.04372246535506 72.640 > 105 106 Ge 0.58957326609038 0.62500000000000 0.04372246535506 72.640 > 105 107 Ge 0.58957326609038 0.12500000000000 0.54372246535506 72.640 > 105 108 Ge 0.58957326609038 0.62500000000000 0.54372246535506 72.640 > 105 109 Ge 0.08957326609038 0.12500000000000 0.20627753464494 72.640 > 109 110 Ge 0.08957326609038 0.62500000000000 0.20627753464494 72.640 > 109 111 Ge 0.08957326609038 0.12500000000000 0.70627753464494 72.640 > 109 112 Ge 0.08957326609038 0.62500000000000 0.70627753464494 72.640 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.3226081 0.0000000 0.0000000 0.0000000 5.3533945 0.0000000 0.0000000 0.0000000 6.2005252 -------------------------- Born effective charges -------------------------- 1 Mg 1.7797377 0.6054652 0.1925828 0.4469086 2.2440869 0.2896263 -0.1601419 -0.1640932 2.5415213 2 Mg 1.7797377 0.6054652 -0.1925828 0.4469086 2.2440869 -0.2896263 0.1601419 0.1640932 2.5415213 3 Mg 1.7797377 -0.6054652 0.1925828 -0.4469086 2.2440869 -0.2896263 -0.1601419 0.1640932 2.5415213 4 Mg 1.7797377 -0.6054652 -0.1925828 -0.4469086 2.2440869 0.2896263 0.1601419 -0.1640932 2.5415213 5 Mg 2.7511306 0.0000000 0.1083953 0.0000000 2.3898688 0.0000000 -0.1385622 0.0000000 2.2628277 6 Mg 2.7511306 0.0000000 -0.1083953 0.0000000 2.3898688 0.0000000 0.1385622 0.0000000 2.2628277 7 Mg 2.7511306 0.0000000 0.1083953 0.0000000 2.3898688 0.0000000 -0.1385622 0.0000000 2.2628277 8 Mg 2.7511306 0.0000000 -0.1083953 0.0000000 2.3898688 0.0000000 0.1385622 0.0000000 2.2628277 9 S -2.2039579 0.0000000 -0.0397253 0.0000000 -1.3481145 0.0000000 0.1248711 0.0000000 -1.8170083 10 S -2.2039579 0.0000000 -0.0397253 0.0000000 -1.3481145 0.0000000 0.1248711 0.0000000 -1.8170083 11 S -2.2039579 0.0000000 0.0397253 0.0000000 -1.3481145 0.0000000 -0.1248711 0.0000000 -1.8170083 12 S -1.5722664 -0.2331851 -0.0146930 -0.3651977 -2.2004781 -0.0020928 0.0100639 0.1163418 -1.7895930 13 S -1.5722664 0.2331851 -0.0146930 0.3651977 -2.2004781 0.0020928 0.0100639 -0.1163418 -1.7895930 14 S -1.5722664 0.2331851 0.0146930 0.3651977 -2.2004781 -0.0020928 -0.0100639 0.1163418 -1.7895930 15 S -1.5722664 -0.2331851 -0.0146930 -0.3651977 -2.2004781 -0.0020928 0.0100639 0.1163418 -1.7895930 16 S -1.5722664 -0.2331851 0.0146930 -0.3651977 -2.2004781 0.0020928 -0.0100639 -0.1163418 -1.7895930 17 S -1.5722664 0.2331851 -0.0146930 0.3651977 -2.2004781 0.0020928 0.0100639 -0.1163418 -1.7895930 18 S -1.5722664 0.2331851 0.0146930 0.3651977 -2.2004781 -0.0020928 -0.0100639 0.1163418 -1.7895930 19 S -1.4193296 0.0000000 0.0520228 0.0000000 -1.3483103 0.0000000 0.0590820 0.0000000 -2.7062128 20 S -1.5722664 -0.2331851 0.0146930 -0.3651977 -2.2004781 0.0020928 -0.0100639 -0.1163418 -1.7895930 21 S -1.4193296 0.0000000 -0.0520228 0.0000000 -1.3483103 0.0000000 -0.0590820 0.0000000 -2.7062128 22 S -1.4193296 0.0000000 0.0520228 0.0000000 -1.3483103 0.0000000 0.0590820 0.0000000 -2.7062128 23 S -1.4193296 0.0000000 -0.0520228 0.0000000 -1.3483103 0.0000000 -0.0590820 0.0000000 -2.7062128 24 S -2.2039579 0.0000000 0.0397253 0.0000000 -1.3481145 0.0000000 -0.1248711 0.0000000 -1.8170083 25 Ge 2.2369522 0.0000000 -0.0329582 0.0000000 2.4634253 0.0000000 0.0261621 0.0000000 3.2980581 26 Ge 2.2369522 0.0000000 0.0329582 0.0000000 2.4634253 0.0000000 -0.0261621 0.0000000 3.2980581 27 Ge 2.2369522 0.0000000 -0.0329582 0.0000000 2.4634253 0.0000000 0.0261621 0.0000000 3.2980581 28 Ge 2.2369522 0.0000000 0.0329582 0.0000000 2.4634253 0.0000000 -0.0261621 0.0000000 3.2980581 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (yyy) 0.00000001 (yyy) 0.00000001 (yyy) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- 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 7 8 ] 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: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/60) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.736 ( 0.000 0.000 0.000) 0.000 2.070 ( 0.000 0.000 0.000) 0.000 2.281 ( 0.000 0.000 0.000) 0.000 2.693 ( 0.000 0.000 0.000) 0.000 2.718 ( 0.000 0.000 0.000) 0.000 2.756 ( 0.000 0.000 0.000) 0.000 2.915 ( 0.000 0.000 0.000) 0.000 3.003 ( 0.000 0.000 0.000) 0.000 3.004 ( 0.000 0.000 0.000) 0.000 3.137 ( 0.000 0.000 0.000) 0.000 3.377 ( 0.000 0.000 0.000) 0.000 3.577 ( 0.000 0.000 0.000) 0.000 3.598 ( 0.000 0.000 0.000) 0.000 3.761 ( 0.000 0.000 0.000) 0.000 3.874 ( 0.000 0.000 0.000) 0.000 3.950 ( 0.000 0.000 0.000) 0.000 4.191 ( 0.000 0.000 0.000) 0.000 4.281 ( 0.000 0.000 0.000) 0.000 4.427 ( 0.000 0.000 0.000) 0.000 4.563 ( 0.000 0.000 0.000) 0.000 4.688 ( 0.000 0.000 0.000) 0.000 4.756 ( 0.000 0.000 0.000) 0.000 4.808 ( 0.000 0.000 0.000) 0.000 4.844 ( 0.000 0.000 0.000) 0.000 5.021 ( 0.000 0.000 0.000) 0.000 5.081 ( 0.000 0.000 0.000) 0.000 5.302 ( 0.000 0.000 0.000) 0.000 5.366 ( 0.000 0.000 0.000) 0.000 5.628 ( 0.000 0.000 0.000) 0.000 5.644 ( 0.000 0.000 0.000) 0.000 5.770 ( 0.000 0.000 0.000) 0.000 5.934 ( 0.000 0.000 0.000) 0.000 5.940 ( 0.000 0.000 0.000) 0.000 6.051 ( 0.000 0.000 0.000) 0.000 6.308 ( 0.000 0.000 0.000) 0.000 6.694 ( 0.000 0.000 0.000) 0.000 6.717 ( 0.000 0.000 0.000) 0.000 6.888 ( 0.000 0.000 0.000) 0.000 6.916 ( 0.000 0.000 0.000) 0.000 7.146 ( 0.000 0.000 0.000) 0.000 7.220 ( 0.000 0.000 0.000) 0.000 7.284 ( 0.000 0.000 0.000) 0.000 7.509 ( 0.000 0.000 0.000) 0.000 7.567 ( 0.000 0.000 0.000) 0.000 7.612 ( 0.000 0.000 0.000) 0.000 7.713 ( 0.000 0.000 0.000) 0.000 7.811 ( 0.000 0.000 0.000) 0.000 7.882 ( 0.000 0.000 0.000) 0.000 7.908 ( 0.000 0.000 0.000) 0.000 8.072 ( 0.000 0.000 0.000) 0.000 8.145 ( 0.000 0.000 0.000) 0.000 8.242 ( 0.000 0.000 0.000) 0.000 8.279 ( 0.000 0.000 0.000) 0.000 8.303 ( 0.000 0.000 0.000) 0.000 8.355 ( 0.000 0.000 0.000) 0.000 8.551 ( 0.000 0.000 0.000) 0.000 8.575 ( 0.000 0.000 0.000) 0.000 8.599 ( 0.000 0.000 0.000) 0.000 8.886 ( 0.000 0.000 0.000) 0.000 8.901 ( 0.000 0.000 0.000) 0.000 8.915 ( 0.000 0.000 0.000) 0.000 9.356 ( 0.000 0.000 0.000) 0.000 9.410 ( 0.000 0.000 0.000) 0.000 9.592 ( 0.000 0.000 0.000) 0.000 9.730 ( 0.000 0.000 0.000) 0.000 10.851 ( 0.000 0.000 0.000) 0.000 10.914 ( 0.000 0.000 0.000) 0.000 11.005 ( 0.000 0.000 0.000) 0.000 11.013 ( 0.000 0.000 0.000) 0.000 11.031 ( 0.000 0.000 0.000) 0.000 11.031 ( 0.000 0.000 0.000) 0.000 11.124 ( 0.000 0.000 0.000) 0.000 11.194 ( 0.000 0.000 0.000) 0.000 11.282 ( 0.000 0.000 0.000) 0.000 11.499 ( 0.000 0.000 0.000) 0.000 11.842 ( 0.000 0.000 0.000) 0.000 12.379 ( 0.000 0.000 0.000) 0.000 12.394 ( 0.000 0.000 0.000) 0.000 12.460 ( 0.000 0.000 0.000) 0.000 12.495 ( 0.000 0.000 0.000) 0.000 12.597 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/60) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.574 ( 28.496 0.000 0.000) 28.496 0.609 ( 30.751 0.000 0.000) 30.751 1.023 ( 50.603 0.000 0.000) 50.603 1.531 ( -18.003 0.000 0.000) 18.003 1.746 ( -25.329 0.000 0.000) 25.329 2.397 ( 9.110 0.000 0.000) 9.110 2.658 ( -26.529 0.000 0.000) 26.529 2.709 ( -4.835 0.000 0.000) 4.835 2.800 ( 7.346 0.000 0.000) 7.346 2.890 ( 7.763 0.000 0.000) 7.763 2.991 ( -1.158 0.000 0.000) 1.158 3.040 ( -5.216 0.000 0.000) 5.216 3.120 ( 15.694 0.000 0.000) 15.694 3.350 ( -1.550 0.000 0.000) 1.550 3.503 ( -6.764 0.000 0.000) 6.764 3.637 ( 0.727 0.000 0.000) 0.727 3.923 ( 3.864 0.000 0.000) 3.864 3.952 ( 16.891 0.000 0.000) 16.891 3.969 ( 1.465 0.000 0.000) 1.465 4.156 ( -4.194 0.000 0.000) 4.194 4.205 ( -7.694 0.000 0.000) 7.694 4.480 ( 5.160 0.000 0.000) 5.160 4.532 ( -7.619 0.000 0.000) 7.619 4.545 ( -9.648 0.000 0.000) 9.648 4.620 ( 5.916 0.000 0.000) 5.916 4.771 ( -6.599 0.000 0.000) 6.599 4.852 ( -19.493 0.000 0.000) 19.493 5.028 ( 10.935 0.000 0.000) 10.935 5.091 ( -15.079 0.000 0.000) 15.079 5.161 ( 5.249 0.000 0.000) 5.249 5.417 ( 2.105 0.000 0.000) 2.105 5.524 ( -4.184 0.000 0.000) 4.184 5.687 ( 2.521 0.000 0.000) 2.521 5.813 ( 10.268 0.000 0.000) 10.268 6.005 ( 2.173 0.000 0.000) 2.173 6.108 ( 1.018 0.000 0.000) 1.018 6.211 ( 14.799 0.000 0.000) 14.799 6.358 ( 4.790 0.000 0.000) 4.790 6.600 ( -6.231 0.000 0.000) 6.231 6.682 ( 3.155 0.000 0.000) 3.155 6.991 ( 7.768 0.000 0.000) 7.768 7.027 ( -13.148 0.000 0.000) 13.148 7.055 ( -8.447 0.000 0.000) 8.447 7.249 ( -3.771 0.000 0.000) 3.771 7.284 ( 5.071 0.000 0.000) 5.071 7.482 ( -1.333 0.000 0.000) 1.333 7.596 ( 0.225 0.000 0.000) 0.225 7.630 ( 1.716 0.000 0.000) 1.716 7.701 ( -1.180 0.000 0.000) 1.180 7.827 ( 1.337 0.000 0.000) 1.337 7.843 ( -10.937 0.000 0.000) 10.937 7.875 ( -0.711 0.000 0.000) 0.711 8.143 ( 0.596 0.000 0.000) 0.596 8.174 ( -0.061 0.000 0.000) 0.061 8.301 ( 4.267 0.000 0.000) 4.267 8.311 ( 0.727 0.000 0.000) 0.727 8.348 ( -0.740 0.000 0.000) 0.740 8.377 ( 5.801 0.000 0.000) 5.801 8.556 ( 1.925 0.000 0.000) 1.925 8.783 ( 14.636 0.000 0.000) 14.636 8.837 ( -4.955 0.000 0.000) 4.955 8.903 ( 0.199 0.000 0.000) 0.199 8.913 ( -0.202 0.000 0.000) 0.202 9.096 ( 0.271 0.000 0.000) 0.271 9.351 ( -4.109 0.000 0.000) 4.109 9.500 ( -8.635 0.000 0.000) 8.635 9.807 ( 6.154 0.000 0.000) 6.154 10.017 ( -3.338 0.000 0.000) 3.338 10.881 ( 2.781 0.000 0.000) 2.781 10.923 ( 0.915 0.000 0.000) 0.915 10.989 ( -2.000 0.000 0.000) 2.000 11.007 ( -2.352 0.000 0.000) 2.352 11.036 ( 0.894 0.000 0.000) 0.894 11.080 ( 2.384 0.000 0.000) 2.384 11.106 ( -1.708 0.000 0.000) 1.708 11.178 ( -1.666 0.000 0.000) 1.666 11.323 ( 3.661 0.000 0.000) 3.661 11.473 ( -2.605 0.000 0.000) 2.605 12.379 ( 0.045 0.000 0.000) 0.045 12.390 ( -0.349 0.000 0.000) 0.349 12.463 ( 0.373 0.000 0.000) 0.373 12.484 ( -0.447 0.000 0.000) 0.447 12.620 ( 2.143 0.000 0.000) 2.143 12.717 ( -1.811 0.000 0.000) 1.811 ======================= Grid point 2 (3/60) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.102 ( -24.951 0.000 0.000) 24.951 1.102 ( 24.951 0.000 0.000) 24.951 1.199 ( -29.157 0.000 0.000) 29.157 1.199 ( 29.157 0.000 0.000) 29.157 1.957 ( -42.966 0.000 0.000) 42.966 1.957 ( 42.966 0.000 0.000) 42.966 2.575 ( -8.416 0.000 0.000) 8.416 2.575 ( 8.416 0.000 0.000) 8.416 2.938 ( -5.112 0.000 0.000) 5.112 2.938 ( 5.112 0.000 0.000) 5.112 2.966 ( -2.841 0.000 0.000) 2.841 2.966 ( 2.841 0.000 0.000) 2.841 3.372 ( -4.680 0.000 0.000) 4.680 3.372 ( 4.680 0.000 0.000) 4.680 3.491 ( -16.572 0.000 0.000) 16.572 3.491 ( 16.572 0.000 0.000) 16.572 3.979 ( -1.109 0.000 0.000) 1.109 3.979 ( 1.109 0.000 0.000) 1.109 4.088 ( -0.590 0.000 0.000) 0.590 4.088 ( 0.590 0.000 0.000) 0.590 4.354 ( -18.590 0.000 0.000) 18.590 4.354 ( 18.590 0.000 0.000) 18.590 4.497 ( -5.892 0.000 0.000) 5.892 4.497 ( 5.892 0.000 0.000) 5.892 4.614 ( -7.918 0.000 0.000) 7.918 4.614 ( 7.918 0.000 0.000) 7.918 4.808 ( -12.473 0.000 0.000) 12.473 4.808 ( 12.473 0.000 0.000) 12.473 5.174 ( -3.387 0.000 0.000) 3.387 5.174 ( 3.387 0.000 0.000) 3.387 5.460 ( -2.589 0.000 0.000) 2.589 5.460 ( 2.589 0.000 0.000) 2.589 5.870 ( -12.904 0.000 0.000) 12.904 5.870 ( 12.904 0.000 0.000) 12.904 6.013 ( -9.124 0.000 0.000) 9.124 6.013 ( 9.124 0.000 0.000) 9.124 6.386 ( -3.188 0.000 0.000) 3.188 6.386 ( 3.188 0.000 0.000) 3.188 6.723 ( -15.680 0.000 0.000) 15.680 6.723 ( 15.680 0.000 0.000) 15.680 6.849 ( -11.459 0.000 0.000) 11.459 6.849 ( 11.459 0.000 0.000) 11.459 7.141 ( -6.965 0.000 0.000) 6.965 7.141 ( 6.965 0.000 0.000) 6.965 7.425 ( -6.717 0.000 0.000) 6.717 7.425 ( 6.717 0.000 0.000) 6.717 7.630 ( -5.883 0.000 0.000) 5.883 7.630 ( 5.883 0.000 0.000) 5.883 7.669 ( -1.983 0.000 0.000) 1.983 7.669 ( 1.983 0.000 0.000) 1.983 7.854 ( -1.325 0.000 0.000) 1.325 7.854 ( 1.325 0.000 0.000) 1.325 8.166 ( -1.179 0.000 0.000) 1.179 8.166 ( 1.179 0.000 0.000) 1.179 8.329 ( -1.042 0.000 0.000) 1.042 8.329 ( 1.042 0.000 0.000) 1.042 8.385 ( -3.614 0.000 0.000) 3.614 8.385 ( 3.614 0.000 0.000) 3.614 8.695 ( -9.170 0.000 0.000) 9.170 8.695 ( 9.170 0.000 0.000) 9.170 8.908 ( -0.282 0.000 0.000) 0.282 8.908 ( 0.282 0.000 0.000) 0.282 9.044 ( -8.499 0.000 0.000) 8.499 9.044 ( 8.500 0.000 0.000) 8.500 9.331 ( -4.536 0.000 0.000) 4.536 9.331 ( 4.536 0.000 0.000) 4.536 9.927 ( -5.618 0.000 0.000) 5.618 9.927 ( 5.618 0.000 0.000) 5.618 10.947 ( -3.554 0.000 0.000) 3.554 10.947 ( 3.554 0.000 0.000) 3.554 10.949 ( -1.791 0.000 0.000) 1.791 10.949 ( 1.791 0.000 0.000) 1.791 11.066 ( -2.014 0.000 0.000) 2.014 11.066 ( 2.014 0.000 0.000) 2.014 11.133 ( -2.710 0.000 0.000) 2.710 11.133 ( 2.710 0.000 0.000) 2.710 11.404 ( -4.160 0.000 0.000) 4.160 11.404 ( 4.160 0.000 0.000) 4.160 12.383 ( -0.307 0.000 0.000) 0.307 12.383 ( 0.307 0.000 0.000) 0.307 12.473 ( -0.615 0.000 0.000) 0.615 12.473 ( 0.615 0.000 0.000) 0.615 12.670 ( -2.724 0.000 0.000) 2.724 12.670 ( 2.724 0.000 0.000) 2.724 ======================= Grid point 5 (4/60) ======================= q-point: ( 0.00 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.564 ( 0.000 29.259 0.000) 29.259 0.567 ( 0.000 30.160 0.000) 30.160 1.042 ( 0.000 52.373 0.000) 52.373 1.854 ( 0.000 10.519 0.000) 10.519 2.095 ( 0.000 2.842 0.000) 2.842 2.336 ( 0.000 4.125 0.000) 4.125 2.659 ( 0.000 -2.395 0.000) 2.395 2.678 ( 0.000 -1.494 0.000) 1.494 2.856 ( 0.000 -3.411 0.000) 3.411 2.993 ( 0.000 2.882 0.000) 2.882 3.012 ( 0.000 9.192 0.000) 9.192 3.055 ( 0.000 4.667 0.000) 4.667 3.199 ( 0.000 6.371 0.000) 6.371 3.355 ( 0.000 -7.055 0.000) 7.055 3.582 ( 0.000 -11.720 0.000) 11.720 3.595 ( 0.000 7.468 0.000) 7.468 3.669 ( 0.000 5.745 0.000) 5.745 3.967 ( 0.000 3.162 0.000) 3.162 4.002 ( 0.000 -1.448 0.000) 1.448 4.023 ( 0.000 -11.371 0.000) 11.371 4.314 ( 0.000 5.036 0.000) 5.036 4.612 ( 0.000 0.463 0.000) 0.463 4.628 ( 0.000 5.901 0.000) 5.901 4.666 ( 0.000 8.564 0.000) 8.564 4.703 ( 0.000 -8.048 0.000) 8.048 4.819 ( 0.000 7.012 0.000) 7.012 4.987 ( 0.000 12.277 0.000) 12.277 5.066 ( 0.000 5.102 0.000) 5.102 5.198 ( 0.000 11.035 0.000) 11.035 5.393 ( 0.000 1.858 0.000) 1.858 5.501 ( 0.000 15.908 0.000) 15.908 5.597 ( 0.000 -2.424 0.000) 2.424 5.701 ( 0.000 5.792 0.000) 5.792 5.769 ( 0.000 -11.757 0.000) 11.757 5.777 ( 0.000 0.997 0.000) 0.997 5.940 ( 0.000 -1.616 0.000) 1.616 6.138 ( 0.000 2.412 0.000) 2.412 6.333 ( 0.000 3.057 0.000) 3.057 6.496 ( 0.000 -10.662 0.000) 10.662 6.646 ( 0.000 -6.762 0.000) 6.762 7.017 ( 0.000 4.286 0.000) 4.286 7.121 ( 0.000 13.165 0.000) 13.165 7.123 ( 0.000 -4.199 0.000) 4.199 7.147 ( 0.000 -14.285 0.000) 14.285 7.199 ( 0.000 -2.110 0.000) 2.110 7.435 ( 0.000 -10.327 0.000) 10.327 7.442 ( 0.000 -3.706 0.000) 3.706 7.553 ( 0.000 -3.498 0.000) 3.498 7.763 ( 0.000 2.648 0.000) 2.648 7.791 ( 0.000 -11.343 0.000) 11.343 7.884 ( 0.000 4.519 0.000) 4.519 8.011 ( 0.000 -6.268 0.000) 6.268 8.017 ( 0.000 -3.836 0.000) 3.836 8.162 ( 0.000 1.504 0.000) 1.504 8.249 ( 0.000 -1.915 0.000) 1.915 8.272 ( 0.000 2.285 0.000) 2.285 8.319 ( 0.000 -7.061 0.000) 7.061 8.341 ( 0.000 2.324 0.000) 2.324 8.520 ( 0.000 -3.583 0.000) 3.583 8.558 ( 0.000 -1.867 0.000) 1.867 8.600 ( 0.000 1.100 0.000) 1.100 8.901 ( 0.000 1.337 0.000) 1.337 8.908 ( 0.000 -0.164 0.000) 0.164 9.401 ( 0.000 2.899 0.000) 2.899 9.424 ( 0.000 1.881 0.000) 1.881 9.520 ( 0.000 -5.823 0.000) 5.823 9.703 ( 0.000 -2.467 0.000) 2.467 9.856 ( 0.000 -0.916 0.000) 0.916 10.860 ( 0.000 0.873 0.000) 0.873 10.957 ( 0.000 3.910 0.000) 3.910 10.975 ( 0.000 -2.418 0.000) 2.418 11.032 ( 0.000 -0.048 0.000) 0.048 11.038 ( 0.000 0.756 0.000) 0.756 11.117 ( 0.000 -0.160 0.000) 0.160 11.186 ( 0.000 -0.787 0.000) 0.787 11.298 ( 0.000 0.579 0.000) 0.579 11.577 ( 0.000 7.457 0.000) 7.457 11.863 ( 0.000 2.559 0.000) 2.559 12.360 ( 0.000 -2.196 0.000) 2.196 12.364 ( 0.000 -1.657 0.000) 1.657 12.404 ( 0.000 0.307 0.000) 0.307 12.452 ( 0.000 -0.748 0.000) 0.748 12.482 ( 0.000 -1.244 0.000) 1.244 12.553 ( 0.000 -4.228 0.000) 4.228 ======================= Grid point 6 (5/60) ======================= q-point: ( 0.25 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.753 ( 19.488 18.257 0.000) 26.704 0.830 ( 22.326 20.401 0.000) 30.243 1.462 ( 33.959 36.396 0.000) 49.779 1.631 ( -18.774 8.935 0.000) 20.792 1.810 ( -22.794 6.610 0.000) 23.734 2.462 ( 7.536 5.845 0.000) 9.537 2.661 ( -2.199 -4.375 0.000) 4.897 2.772 ( 0.959 -10.358 0.000) 10.402 2.847 ( -3.178 10.203 0.000) 10.686 2.857 ( -14.090 10.734 0.000) 17.713 3.017 ( 5.791 0.315 0.000) 5.800 3.088 ( -3.061 2.234 0.000) 3.789 3.131 ( 7.850 3.561 0.000) 8.620 3.370 ( 0.345 -3.304 0.000) 3.322 3.584 ( -3.240 1.019 0.000) 3.397 3.585 ( -6.610 7.147 0.000) 9.735 3.674 ( 7.812 -10.743 0.000) 13.283 3.953 ( -2.921 -2.878 0.000) 4.101 4.019 ( -0.923 -8.064 0.000) 8.116 4.050 ( 6.728 -1.170 0.000) 6.829 4.294 ( 0.368 8.378 0.000) 8.386 4.440 ( -6.735 -6.444 0.000) 9.321 4.606 ( -11.929 9.126 0.000) 15.019 4.639 ( 2.110 9.927 0.000) 10.149 4.731 ( 4.992 7.727 0.000) 9.199 4.910 ( 5.826 -3.070 0.000) 6.585 4.915 ( -4.896 12.388 0.000) 13.321 5.007 ( -15.271 12.149 0.000) 19.514 5.203 ( 5.636 5.105 0.000) 7.604 5.311 ( -7.910 14.110 0.000) 16.175 5.462 ( 1.626 3.145 0.000) 3.540 5.555 ( -2.563 2.487 0.000) 3.572 5.639 ( 1.256 -2.929 0.000) 3.187 5.794 ( 5.927 -0.673 0.000) 5.966 6.032 ( 5.883 0.698 0.000) 5.925 6.063 ( 11.534 -4.183 0.000) 12.269 6.267 ( 8.082 2.356 0.000) 8.419 6.364 ( 2.962 1.461 0.000) 3.303 6.523 ( 0.567 -11.931 0.000) 11.945 6.538 ( -5.565 -5.856 0.000) 8.078 6.947 ( -11.394 -11.588 0.000) 16.252 7.001 ( -3.879 -0.389 0.000) 3.898 7.049 ( -2.025 3.864 0.000) 4.362 7.235 ( 2.637 -3.274 0.000) 4.204 7.292 ( 6.907 3.582 0.000) 7.780 7.389 ( -3.192 -5.116 0.000) 6.030 7.467 ( 2.343 -8.913 0.000) 9.216 7.595 ( 1.880 -2.715 0.000) 3.303 7.748 ( -1.609 1.968 0.000) 2.542 7.818 ( -2.742 -4.387 0.000) 5.173 7.886 ( 1.965 3.550 0.000) 4.057 7.972 ( -1.713 4.638 0.000) 4.944 8.075 ( 2.772 -6.090 0.000) 6.691 8.174 ( -5.772 0.691 0.000) 5.813 8.214 ( 3.054 -6.877 0.000) 7.525 8.227 ( -1.063 -5.643 0.000) 5.742 8.291 ( -0.130 -5.917 0.000) 5.918 8.388 ( 3.674 -0.670 0.000) 3.734 8.509 ( 0.629 -4.662 0.000) 4.704 8.632 ( 2.651 -8.986 0.000) 9.369 8.779 ( 13.307 0.021 0.000) 13.307 8.903 ( 0.180 1.140 0.000) 1.154 8.909 ( 0.083 -0.105 0.000) 0.134 9.273 ( -9.656 4.179 0.000) 10.521 9.394 ( -1.904 4.208 0.000) 4.619 9.464 ( -4.697 -1.181 0.000) 4.843 9.760 ( 4.682 -3.945 0.000) 6.123 9.887 ( 0.382 -5.738 0.000) 5.751 10.885 ( 2.364 0.466 0.000) 2.410 10.966 ( 0.517 2.903 0.000) 2.949 11.011 ( 3.169 -1.727 0.000) 3.609 11.018 ( -0.858 1.599 0.000) 1.814 11.053 ( 1.422 0.309 0.000) 1.456 11.106 ( -1.138 0.252 0.000) 1.166 11.163 ( -2.262 -1.120 0.000) 2.524 11.202 ( -8.757 4.696 0.000) 9.937 11.562 ( -1.460 8.374 0.000) 8.500 11.569 ( -7.930 19.015 0.000) 20.602 12.365 ( 0.072 -1.634 0.000) 1.636 12.378 ( -0.375 -1.423 0.000) 1.471 12.455 ( 0.348 -0.756 0.000) 0.832 12.471 ( -0.073 -1.404 0.000) 1.405 12.571 ( 1.628 -4.632 0.000) 4.910 12.578 ( 4.992 -9.073 0.000) 10.355 ======================= Grid point 7 (6/60) ======================= q-point: (-0.50 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.199 ( -22.562 9.554 0.000) 24.501 1.199 ( 22.562 9.554 0.000) 24.501 1.322 ( -24.725 12.307 0.000) 27.619 1.322 ( 24.725 12.307 0.000) 27.619 2.161 ( -33.670 19.160 0.000) 38.740 2.161 ( 33.670 19.160 0.000) 38.740 2.699 ( -7.516 2.344 0.000) 7.873 2.699 ( 7.516 2.344 0.000) 7.873 2.774 ( -1.773 -1.305 0.000) 2.202 2.774 ( 1.773 -1.305 0.000) 2.202 3.076 ( -0.384 4.009 0.000) 4.027 3.076 ( 0.384 4.009 0.000) 4.027 3.344 ( -7.033 -9.271 0.000) 11.637 3.344 ( 7.033 -9.271 0.000) 11.637 3.495 ( -0.765 7.947 0.000) 7.983 3.495 ( 0.765 7.947 0.000) 7.983 3.838 ( -8.137 -8.815 0.000) 11.996 3.838 ( 8.137 -8.815 0.000) 11.996 4.055 ( -4.164 -3.842 0.000) 5.666 4.055 ( 4.164 -3.842 0.000) 5.666 4.382 ( -1.837 -1.673 0.000) 2.485 4.382 ( 1.837 -1.673 0.000) 2.485 4.577 ( -11.980 14.272 0.000) 18.633 4.577 ( 11.980 14.272 0.000) 18.633 4.758 ( -1.365 7.792 0.000) 7.910 4.758 ( 1.365 7.792 0.000) 7.910 4.917 ( -5.500 9.927 0.000) 11.349 4.917 ( 5.500 9.927 0.000) 11.349 5.250 ( -0.287 8.672 0.000) 8.677 5.250 ( 0.287 8.672 0.000) 8.677 5.507 ( -2.407 3.715 0.000) 4.427 5.507 ( 2.407 3.715 0.000) 4.427 5.776 ( -8.980 -6.114 0.000) 10.864 5.776 ( 8.980 -6.114 0.000) 10.864 6.103 ( -4.197 5.010 0.000) 6.536 6.103 ( 4.197 5.010 0.000) 6.536 6.376 ( -2.577 -0.619 0.000) 2.650 6.376 ( 2.577 -0.619 0.000) 2.650 6.601 ( -0.628 -12.023 0.000) 12.040 6.601 ( 0.628 -12.023 0.000) 12.040 6.769 ( -2.722 -5.982 0.000) 6.572 6.769 ( 2.722 -5.982 0.000) 6.572 7.199 ( -6.578 5.268 0.000) 8.427 7.199 ( 6.578 5.268 0.000) 8.427 7.358 ( -0.578 -6.876 0.000) 6.900 7.358 ( 0.578 -6.876 0.000) 6.900 7.562 ( -6.457 -2.707 0.000) 7.001 7.562 ( 6.457 -2.707 0.000) 7.001 7.726 ( -1.074 2.676 0.000) 2.883 7.726 ( 1.074 2.676 0.000) 2.883 7.936 ( -2.137 6.187 0.000) 6.545 7.936 ( 2.137 6.187 0.000) 6.545 8.118 ( -1.623 -4.630 0.000) 4.906 8.118 ( 1.623 -4.630 0.000) 4.906 8.222 ( -0.539 -9.884 0.000) 9.899 8.222 ( 0.539 -9.884 0.000) 9.899 8.357 ( -4.671 -3.611 0.000) 5.904 8.357 ( 4.671 -3.611 0.000) 5.904 8.600 ( -5.226 -7.506 0.000) 9.146 8.600 ( 5.226 -7.506 0.000) 9.146 8.906 ( -0.084 0.237 0.000) 0.252 8.906 ( 0.084 0.237 0.000) 0.252 9.051 ( -13.148 -1.181 0.000) 13.201 9.051 ( 13.148 -1.181 0.000) 13.201 9.389 ( -1.885 5.563 0.000) 5.874 9.389 ( 1.885 5.563 0.000) 5.874 9.849 ( -3.770 -5.701 0.000) 6.835 9.849 ( 3.770 -5.701 0.000) 6.835 10.940 ( -2.801 -0.083 0.000) 2.803 10.940 ( 2.801 -0.083 0.000) 2.803 11.047 ( -3.173 5.437 0.000) 6.295 11.047 ( 3.173 5.437 0.000) 6.295 11.075 ( -1.744 0.958 0.000) 1.990 11.075 ( 1.744 0.958 0.000) 1.990 11.109 ( -2.288 -1.005 0.000) 2.499 11.109 ( 2.288 -1.005 0.000) 2.499 11.532 ( -1.069 11.621 0.000) 11.670 11.532 ( 1.069 11.621 0.000) 11.670 12.369 ( -0.390 -1.520 0.000) 1.569 12.369 ( 0.390 -1.520 0.000) 1.569 12.464 ( -0.474 -0.908 0.000) 1.024 12.464 ( 0.474 -0.908 0.000) 1.024 12.602 ( -1.026 -6.111 0.000) 6.196 12.602 ( 1.026 -6.111 0.000) 6.196 ======================= Grid point 10 (7/60) ======================= q-point: ( 0.00 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.122 ( 0.000 28.640 0.000) 28.640 1.157 ( 0.000 30.900 0.000) 30.900 1.972 ( 0.000 42.792 0.000) 42.792 2.054 ( 0.000 8.593 0.000) 8.593 2.191 ( 0.000 7.358 0.000) 7.358 2.378 ( 0.000 -0.392 0.000) 0.392 2.522 ( 0.000 -15.604 0.000) 15.604 2.683 ( 0.000 2.274 0.000) 2.274 2.771 ( 0.000 -3.069 0.000) 3.069 2.836 ( 0.000 -15.320 0.000) 15.320 3.137 ( 0.000 2.402 0.000) 2.402 3.237 ( 0.000 9.972 0.000) 9.972 3.307 ( 0.000 -3.042 0.000) 3.042 3.310 ( 0.000 3.841 0.000) 3.841 3.402 ( 0.000 -1.061 0.000) 1.061 3.809 ( 0.000 -10.849 0.000) 10.849 3.826 ( 0.000 11.077 0.000) 11.077 3.832 ( 0.000 13.156 0.000) 13.156 4.006 ( 0.000 2.206 0.000) 2.206 4.092 ( 0.000 11.796 0.000) 11.796 4.453 ( 0.000 -9.735 0.000) 9.735 4.494 ( 0.000 13.735 0.000) 13.735 4.594 ( 0.000 -1.735 0.000) 1.735 4.804 ( 0.000 3.352 0.000) 3.352 4.846 ( 0.000 10.750 0.000) 10.750 5.017 ( 0.000 12.980 0.000) 12.980 5.196 ( 0.000 5.642 0.000) 5.642 5.225 ( 0.000 10.738 0.000) 10.738 5.346 ( 0.000 -10.314 0.000) 10.314 5.403 ( 0.000 8.116 0.000) 8.116 5.569 ( 0.000 -6.320 0.000) 6.320 5.576 ( 0.000 2.025 0.000) 2.025 5.824 ( 0.000 8.070 0.000) 8.070 5.842 ( 0.000 -8.448 0.000) 8.448 5.845 ( 0.000 7.757 0.000) 7.757 5.856 ( 0.000 16.226 0.000) 16.226 6.093 ( 0.000 -3.525 0.000) 3.525 6.396 ( 0.000 0.884 0.000) 0.884 6.400 ( 0.000 -1.806 0.000) 1.806 6.490 ( 0.000 -8.629 0.000) 8.629 6.810 ( 0.000 -17.887 0.000) 17.887 6.959 ( 0.000 -10.162 0.000) 10.162 7.136 ( 0.000 6.343 0.000) 6.343 7.147 ( 0.000 -1.324 0.000) 1.324 7.241 ( 0.000 -8.690 0.000) 8.690 7.354 ( 0.000 11.090 0.000) 11.090 7.377 ( 0.000 -3.691 0.000) 3.691 7.469 ( 0.000 -13.359 0.000) 13.359 7.618 ( 0.000 2.966 0.000) 2.966 7.788 ( 0.000 -1.868 0.000) 1.868 7.848 ( 0.000 -8.231 0.000) 8.231 7.916 ( 0.000 -6.488 0.000) 6.488 7.925 ( 0.000 -0.502 0.000) 0.502 8.112 ( 0.000 -9.697 0.000) 9.697 8.193 ( 0.000 -3.839 0.000) 3.839 8.233 ( 0.000 1.962 0.000) 1.962 8.274 ( 0.000 -3.660 0.000) 3.660 8.393 ( 0.000 2.936 0.000) 2.936 8.456 ( 0.000 -1.339 0.000) 1.339 8.499 ( 0.000 -4.267 0.000) 4.267 8.648 ( 0.000 3.630 0.000) 3.630 8.875 ( 0.000 -3.121 0.000) 3.121 8.932 ( 0.000 1.878 0.000) 1.878 9.285 ( 0.000 -11.065 0.000) 11.065 9.486 ( 0.000 4.007 0.000) 4.007 9.558 ( 0.000 6.534 0.000) 6.534 9.652 ( 0.000 -2.541 0.000) 2.541 9.827 ( 0.000 -2.122 0.000) 2.122 10.882 ( 0.000 1.295 0.000) 1.295 10.935 ( 0.000 -1.417 0.000) 1.417 11.029 ( 0.000 -0.127 0.000) 0.127 11.029 ( 0.000 2.699 0.000) 2.699 11.062 ( 0.000 1.810 0.000) 1.810 11.130 ( 0.000 1.394 0.000) 1.394 11.172 ( 0.000 -0.409 0.000) 0.409 11.272 ( 0.000 -3.274 0.000) 3.274 11.755 ( 0.000 10.378 0.000) 10.378 11.950 ( 0.000 6.288 0.000) 6.288 12.301 ( 0.000 -5.524 0.000) 5.524 12.303 ( 0.000 -3.798 0.000) 3.798 12.406 ( 0.000 0.051 0.000) 0.051 12.435 ( 0.000 -0.909 0.000) 0.909 12.453 ( 0.000 -1.645 0.000) 1.645 12.466 ( 0.000 -3.721 0.000) 3.721 ======================= Grid point 11 (8/60) ======================= q-point: ( 0.25 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.182 ( 7.871 24.509 0.000) 25.742 1.302 ( 13.634 27.090 0.000) 30.327 1.821 ( -18.124 10.156 0.000) 20.776 1.994 ( -15.880 12.427 0.000) 20.164 2.188 ( 18.205 35.018 0.000) 39.468 2.442 ( 1.435 -8.828 0.000) 8.944 2.500 ( -2.625 -17.218 0.000) 17.417 2.682 ( 0.659 3.636 0.000) 3.696 2.868 ( 7.161 -7.603 0.000) 10.444 2.889 ( 4.761 -10.857 0.000) 11.855 3.116 ( -2.924 7.592 0.000) 8.136 3.168 ( -11.003 11.131 0.000) 15.651 3.236 ( 0.629 6.027 0.000) 6.060 3.349 ( -3.264 2.650 0.000) 4.205 3.423 ( 7.010 -10.310 0.000) 12.468 3.686 ( -6.316 -3.014 0.000) 6.998 3.817 ( -1.765 13.731 0.000) 13.844 3.879 ( -1.045 5.017 0.000) 5.125 4.040 ( -3.303 7.163 0.000) 7.888 4.042 ( 2.746 1.363 0.000) 3.066 4.350 ( -1.627 -1.275 0.000) 2.067 4.468 ( -2.009 11.397 0.000) 11.573 4.696 ( 5.324 -2.490 0.000) 5.878 4.861 ( -0.785 8.848 0.000) 8.882 4.877 ( -6.429 14.498 0.000) 15.860 4.965 ( 10.621 6.019 0.000) 12.208 5.132 ( -2.705 7.863 0.000) 8.315 5.202 ( -11.632 3.420 0.000) 12.124 5.356 ( 7.045 8.785 0.000) 11.261 5.432 ( 2.183 -2.428 0.000) 3.265 5.524 ( -2.767 4.215 0.000) 5.042 5.605 ( 0.567 3.609 0.000) 3.654 5.729 ( -4.360 10.173 0.000) 11.068 5.798 ( -1.832 -1.470 0.000) 2.348 5.982 ( 10.321 -0.487 0.000) 10.333 5.984 ( 8.265 -4.250 0.000) 9.294 6.186 ( 4.969 -6.181 0.000) 7.931 6.350 ( -4.259 -7.601 0.000) 8.712 6.431 ( 0.734 -1.404 0.000) 1.584 6.469 ( 0.908 1.944 0.000) 2.145 6.684 ( -8.102 -11.930 0.000) 14.421 6.974 ( -13.332 -0.325 0.000) 13.336 7.058 ( 6.868 -11.662 0.000) 13.534 7.157 ( 4.018 4.932 0.000) 6.362 7.273 ( -0.085 -5.931 0.000) 5.931 7.359 ( -1.663 -1.108 0.000) 1.998 7.436 ( 6.611 7.002 0.000) 9.629 7.596 ( 7.200 -5.469 0.000) 9.042 7.612 ( 1.402 -5.694 0.000) 5.864 7.762 ( -1.982 -1.730 0.000) 2.630 7.925 ( 5.760 -8.817 0.000) 10.532 7.934 ( 1.144 -0.188 0.000) 1.160 7.936 ( 2.320 -6.951 0.000) 7.328 8.132 ( -4.455 -2.618 0.000) 5.167 8.137 ( 1.442 -8.858 0.000) 8.975 8.171 ( -4.073 2.420 0.000) 4.737 8.218 ( -11.738 2.253 0.000) 11.952 8.339 ( 3.477 -4.693 0.000) 5.841 8.401 ( -4.284 -5.060 0.000) 6.629 8.498 ( -0.933 -6.503 0.000) 6.570 8.794 ( 10.234 1.433 0.000) 10.334 8.891 ( 1.464 -1.466 0.000) 2.072 8.930 ( -0.281 1.597 0.000) 1.622 9.195 ( -8.308 -8.199 0.000) 11.672 9.491 ( 0.613 5.197 0.000) 5.233 9.540 ( -1.494 6.643 0.000) 6.809 9.688 ( 3.260 -3.194 0.000) 4.564 9.814 ( -1.650 -2.942 0.000) 3.373 10.899 ( 1.799 1.039 0.000) 2.078 10.977 ( 3.696 -1.468 0.000) 3.977 10.994 ( -2.146 0.744 0.000) 2.272 11.059 ( 1.412 0.884 0.000) 1.666 11.072 ( 1.049 1.691 0.000) 1.989 11.123 ( -0.639 1.597 0.000) 1.720 11.152 ( -1.812 0.331 0.000) 1.842 11.228 ( -3.957 -1.142 0.000) 4.119 11.756 ( 0.270 11.053 0.000) 11.056 11.857 ( -5.999 11.675 0.000) 13.126 12.303 ( 0.223 -5.361 0.000) 5.365 12.319 ( 0.112 -4.978 0.000) 4.979 12.436 ( 1.359 -1.658 0.000) 2.144 12.438 ( 0.299 -0.905 0.000) 0.953 12.467 ( 1.634 -2.759 0.000) 3.207 12.476 ( 0.887 -4.063 0.000) 4.159 ======================= Grid point 12 (9/60) ======================= q-point: (-0.50 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.444 ( -17.148 15.303 0.000) 22.984 1.444 ( 17.148 15.303 0.000) 22.984 1.641 ( -18.072 19.993 0.000) 26.950 1.641 ( 18.072 19.993 0.000) 26.950 2.451 ( -1.161 -16.155 0.000) 16.197 2.451 ( 1.161 -16.155 0.000) 16.197 2.565 ( -15.698 17.921 0.000) 23.825 2.565 ( 15.698 17.921 0.000) 23.825 2.954 ( -0.305 -12.233 0.000) 12.237 2.954 ( 0.305 -12.233 0.000) 12.237 3.047 ( -1.673 14.088 0.000) 14.187 3.047 ( 1.673 14.088 0.000) 14.187 3.269 ( -3.145 0.841 0.000) 3.255 3.269 ( 3.145 0.841 0.000) 3.255 3.567 ( -6.504 -5.249 0.000) 8.358 3.567 ( 6.504 -5.249 0.000) 8.358 3.816 ( -2.575 10.392 0.000) 10.706 3.816 ( 2.575 10.392 0.000) 10.706 4.042 ( -2.244 2.479 0.000) 3.344 4.042 ( 2.244 2.479 0.000) 3.344 4.402 ( -4.673 5.490 0.000) 7.209 4.402 ( 4.673 5.490 0.000) 7.209 4.800 ( -5.049 1.270 0.000) 5.206 4.800 ( 5.049 1.270 0.000) 5.206 4.910 ( -9.885 15.671 0.000) 18.528 4.910 ( 9.885 15.671 0.000) 18.528 5.120 ( -0.128 8.182 0.000) 8.183 5.120 ( 0.128 8.182 0.000) 8.183 5.463 ( -4.005 9.757 0.000) 10.547 5.463 ( 4.005 9.757 0.000) 10.547 5.541 ( -7.273 -1.646 0.000) 7.457 5.541 ( 7.273 -1.646 0.000) 7.457 5.725 ( -3.508 2.151 0.000) 4.115 5.725 ( 3.508 2.151 0.000) 4.115 6.101 ( -2.070 -5.213 0.000) 5.608 6.101 ( 2.070 -5.213 0.000) 5.608 6.269 ( -5.348 -11.221 0.000) 12.430 6.269 ( 5.348 -11.221 0.000) 12.430 6.450 ( -2.932 -1.610 0.000) 3.345 6.450 ( 2.932 -1.610 0.000) 3.345 6.705 ( -11.607 1.660 0.000) 11.726 6.705 ( 11.607 1.660 0.000) 11.726 7.179 ( -4.476 -10.227 0.000) 11.164 7.179 ( 4.476 -10.227 0.000) 11.164 7.301 ( -4.170 4.205 0.000) 5.922 7.301 ( 4.170 4.205 0.000) 5.922 7.560 ( -4.598 2.526 0.000) 5.246 7.560 ( 4.598 2.526 0.000) 5.246 7.727 ( -2.387 -5.342 0.000) 5.851 7.727 ( 2.387 -5.342 0.000) 5.851 7.974 ( -0.042 -6.260 0.000) 6.260 7.974 ( 0.042 -6.260 0.000) 6.260 8.019 ( -2.975 -4.763 0.000) 5.616 8.019 ( 2.975 -4.763 0.000) 5.616 8.082 ( -1.889 2.451 0.000) 3.094 8.082 ( 1.889 2.451 0.000) 3.094 8.250 ( -7.078 -6.877 0.000) 9.869 8.250 ( 7.078 -6.877 0.000) 9.869 8.447 ( -4.053 -8.341 0.000) 9.274 8.447 ( 4.053 -8.341 0.000) 9.274 8.917 ( -1.153 0.675 0.000) 1.336 8.917 ( 1.153 0.675 0.000) 1.336 9.002 ( -10.542 -3.010 0.000) 10.963 9.002 ( 10.542 -3.010 0.000) 10.963 9.511 ( -1.339 6.400 0.000) 6.539 9.511 ( 1.339 6.400 0.000) 6.539 9.760 ( -3.598 -3.550 0.000) 5.054 9.760 ( 3.598 -3.550 0.000) 5.055 10.946 ( -2.623 0.776 0.000) 2.736 10.946 ( 2.623 0.776 0.000) 2.736 11.052 ( -2.930 -1.909 0.000) 3.497 11.052 ( 2.930 -1.909 0.000) 3.497 11.099 ( -1.653 1.667 0.000) 2.348 11.099 ( 1.653 1.667 0.000) 2.348 11.152 ( -2.863 2.198 0.000) 3.610 11.152 ( 2.863 2.198 0.000) 3.610 11.777 ( -2.204 12.566 0.000) 12.758 11.777 ( 2.204 12.566 0.000) 12.758 12.311 ( -0.561 -5.060 0.000) 5.091 12.311 ( 0.561 -5.060 0.000) 5.091 12.443 ( -0.120 -1.082 0.000) 1.089 12.443 ( 0.120 -1.082 0.000) 1.089 12.488 ( -0.055 -4.477 0.000) 4.477 12.488 ( 0.055 -4.477 0.000) 4.477 ======================= Grid point 15 (10/60) ======================= q-point: ( 0.00 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.657 ( 0.000 26.779 0.000) 26.779 1.738 ( 0.000 28.878 0.000) 28.878 2.139 ( 0.000 -22.912 0.000) 22.912 2.143 ( 0.000 -3.565 0.000) 3.565 2.334 ( 0.000 -3.281 0.000) 3.281 2.370 ( 0.000 10.498 0.000) 10.498 2.379 ( 0.000 -17.379 0.000) 17.379 2.519 ( 0.000 2.463 0.000) 2.463 2.796 ( 0.000 15.628 0.000) 15.628 2.908 ( 0.000 11.190 0.000) 11.190 3.088 ( 0.000 -8.838 0.000) 8.838 3.126 ( 0.000 -11.040 0.000) 11.040 3.396 ( 0.000 3.926 0.000) 3.926 3.410 ( 0.000 9.329 0.000) 9.329 3.439 ( 0.000 -0.005 0.000) 0.005 3.604 ( 0.000 -10.514 0.000) 10.514 4.013 ( 0.000 5.145 0.000) 5.145 4.046 ( 0.000 1.002 0.000) 1.002 4.051 ( 0.000 11.339 0.000) 11.339 4.258 ( 0.000 -10.395 0.000) 10.395 4.407 ( 0.000 17.780 0.000) 17.780 4.691 ( 0.000 12.915 0.000) 12.915 4.706 ( 0.000 -12.381 0.000) 12.381 4.821 ( 0.000 18.208 0.000) 18.208 5.034 ( 0.000 -19.399 0.000) 19.399 5.048 ( 0.000 2.403 0.000) 2.403 5.211 ( 0.000 1.835 0.000) 1.835 5.271 ( 0.000 8.308 0.000) 8.308 5.367 ( 0.000 6.885 0.000) 6.885 5.489 ( 0.000 1.686 0.000) 1.686 5.509 ( 0.000 -1.263 0.000) 1.263 5.613 ( 0.000 -12.412 0.000) 12.412 5.732 ( 0.000 9.712 0.000) 9.712 5.900 ( 0.000 -4.127 0.000) 4.127 5.969 ( 0.000 7.673 0.000) 7.673 6.065 ( 0.000 -1.656 0.000) 1.656 6.173 ( 0.000 13.066 0.000) 13.066 6.314 ( 0.000 -6.201 0.000) 6.201 6.322 ( 0.000 -7.725 0.000) 7.725 6.338 ( 0.000 -5.138 0.000) 5.138 6.632 ( 0.000 2.985 0.000) 2.985 6.797 ( 0.000 -9.102 0.000) 9.102 7.095 ( 0.000 -1.279 0.000) 1.279 7.119 ( 0.000 -3.905 0.000) 3.905 7.253 ( 0.000 -4.089 0.000) 4.089 7.291 ( 0.000 -4.885 0.000) 4.885 7.331 ( 0.000 11.852 0.000) 11.852 7.560 ( 0.000 8.294 0.000) 8.294 7.584 ( 0.000 -10.926 0.000) 10.926 7.753 ( 0.000 8.048 0.000) 8.048 7.766 ( 0.000 -9.490 0.000) 9.490 7.839 ( 0.000 2.364 0.000) 2.364 7.877 ( 0.000 -4.375 0.000) 4.375 7.928 ( 0.000 -7.532 0.000) 7.532 8.129 ( 0.000 -1.683 0.000) 1.683 8.164 ( 0.000 -5.343 0.000) 5.343 8.300 ( 0.000 4.424 0.000) 4.424 8.399 ( 0.000 -5.666 0.000) 5.666 8.442 ( 0.000 1.908 0.000) 1.908 8.458 ( 0.000 0.245 0.000) 0.245 8.725 ( 0.000 4.133 0.000) 4.133 8.804 ( 0.000 -3.997 0.000) 3.997 8.982 ( 0.000 3.749 0.000) 3.749 9.092 ( 0.000 -8.038 0.000) 8.038 9.558 ( 0.000 3.179 0.000) 3.179 9.608 ( 0.000 -2.232 0.000) 2.232 9.680 ( 0.000 5.703 0.000) 5.703 9.771 ( 0.000 -3.768 0.000) 3.768 10.905 ( 0.000 0.952 0.000) 0.952 10.918 ( 0.000 -0.578 0.000) 0.578 11.034 ( 0.000 0.662 0.000) 0.662 11.048 ( 0.000 -0.423 0.000) 0.423 11.111 ( 0.000 3.388 0.000) 3.388 11.159 ( 0.000 1.273 0.000) 1.273 11.171 ( 0.000 -0.011 0.000) 0.011 11.190 ( 0.000 -4.650 0.000) 4.650 11.959 ( 0.000 10.559 0.000) 10.559 12.085 ( 0.000 7.187 0.000) 7.187 12.153 ( 0.000 -9.317 0.000) 9.317 12.212 ( 0.000 -5.753 0.000) 5.753 12.410 ( 0.000 0.420 0.000) 0.420 12.421 ( 0.000 -0.386 0.000) 0.386 12.424 ( 0.000 -0.877 0.000) 0.877 12.425 ( 0.000 -1.171 0.000) 1.171 ======================= Grid point 16 (11/60) ======================= q-point: ( 0.25 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.659 ( 1.572 24.632 0.000) 24.682 1.830 ( 8.608 26.611 0.000) 27.969 2.012 ( -12.010 9.110 0.000) 15.074 2.111 ( -1.800 -21.735 0.000) 21.809 2.251 ( -7.755 -9.644 0.000) 12.375 2.270 ( -8.846 15.113 0.000) 17.511 2.380 ( 3.531 -23.737 0.000) 23.998 2.540 ( 0.055 -8.670 0.000) 8.670 2.866 ( 6.674 17.019 0.000) 18.281 2.987 ( 5.264 11.441 0.000) 12.593 3.129 ( 3.142 -7.041 0.000) 7.710 3.202 ( 4.019 -10.838 0.000) 11.559 3.338 ( -4.423 6.057 0.000) 7.499 3.378 ( -2.959 8.415 0.000) 8.920 3.403 ( -1.214 -0.496 0.000) 1.312 3.542 ( -4.907 -8.623 0.000) 9.922 4.024 ( 0.115 6.638 0.000) 6.639 4.048 ( -0.587 8.210 0.000) 8.231 4.075 ( 2.107 0.623 0.000) 2.197 4.142 ( -6.591 -0.434 0.000) 6.605 4.472 ( 5.255 13.334 0.000) 14.332 4.656 ( 3.566 -2.774 0.000) 4.518 4.752 ( -6.469 15.956 0.000) 17.218 4.948 ( -8.254 -1.613 0.000) 8.410 4.991 ( 17.663 -1.477 0.000) 17.724 5.095 ( 4.953 -10.242 0.000) 11.377 5.212 ( -0.361 16.127 0.000) 16.131 5.238 ( -1.457 8.107 0.000) 8.237 5.421 ( 4.775 -3.387 0.000) 5.855 5.437 ( -4.255 3.068 0.000) 5.246 5.518 ( 0.173 -4.008 0.000) 4.012 5.573 ( -4.946 -14.061 0.000) 14.905 5.775 ( 2.479 6.535 0.000) 6.990 5.887 ( -5.573 9.241 0.000) 10.791 5.908 ( 1.185 -5.655 0.000) 5.777 6.048 ( -2.613 -4.869 0.000) 5.526 6.189 ( 1.177 10.440 0.000) 10.506 6.241 ( -2.374 0.754 0.000) 2.491 6.357 ( 1.099 -6.059 0.000) 6.158 6.376 ( 0.578 -10.035 0.000) 10.052 6.674 ( 5.482 8.761 0.000) 10.335 6.871 ( 6.269 -9.206 0.000) 11.137 7.012 ( -7.512 3.712 0.000) 8.379 7.104 ( -3.006 -5.787 0.000) 6.522 7.312 ( 2.496 -2.672 0.000) 3.656 7.342 ( 7.589 -8.071 0.000) 11.078 7.346 ( 1.993 9.970 0.000) 10.167 7.584 ( -1.006 -13.092 0.000) 13.131 7.598 ( 3.313 8.737 0.000) 9.344 7.733 ( -1.969 7.746 0.000) 7.992 7.781 ( 1.396 -9.072 0.000) 9.178 7.868 ( -1.105 -5.795 0.000) 5.900 7.876 ( 4.448 2.505 0.000) 5.105 7.970 ( 4.635 -7.245 0.000) 8.600 8.123 ( 0.305 1.423 0.000) 1.455 8.194 ( 0.940 -5.506 0.000) 5.586 8.251 ( -4.344 5.134 0.000) 6.725 8.289 ( -10.333 2.070 0.000) 10.538 8.337 ( -10.247 -2.523 0.000) 10.553 8.367 ( -3.194 -6.785 0.000) 7.499 8.827 ( 7.040 1.809 0.000) 7.269 8.861 ( 4.164 -1.689 0.000) 4.493 8.970 ( -1.281 2.853 0.000) 3.128 9.052 ( -3.857 -5.955 0.000) 7.095 9.578 ( 1.836 3.679 0.000) 4.112 9.635 ( 2.645 -2.554 0.000) 3.677 9.662 ( -1.724 5.633 0.000) 5.891 9.752 ( -1.973 -3.780 0.000) 4.264 10.925 ( 1.981 1.481 0.000) 2.474 10.952 ( 2.925 -1.324 0.000) 3.210 11.013 ( -1.717 1.410 0.000) 2.221 11.045 ( -0.717 -1.612 0.000) 1.765 11.117 ( 0.637 2.909 0.000) 2.978 11.154 ( -0.551 1.271 0.000) 1.386 11.164 ( -0.542 0.306 0.000) 0.623 11.179 ( -0.939 -3.317 0.000) 3.448 11.967 ( 0.876 10.613 0.000) 10.649 12.050 ( -2.861 8.801 0.000) 9.254 12.158 ( 0.604 -9.110 0.000) 9.130 12.201 ( -1.054 -6.986 0.000) 7.065 12.421 ( 0.788 0.018 0.000) 0.788 12.425 ( 0.325 -0.317 0.000) 0.454 12.431 ( 0.512 -1.034 0.000) 1.153 12.433 ( 0.570 -1.134 0.000) 1.270 ======================= Grid point 17 (12/60) ======================= q-point: (-0.50 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.768 ( -9.726 17.902 0.000) 20.374 1.768 ( 9.726 17.902 0.000) 20.374 2.054 ( -11.999 19.738 0.000) 23.099 2.054 ( 11.999 19.738 0.000) 23.099 2.122 ( -3.639 -15.121 0.000) 15.553 2.122 ( 3.639 -15.121 0.000) 15.553 2.485 ( -5.325 -20.341 0.000) 21.026 2.485 ( 5.325 -20.341 0.000) 21.026 3.000 ( -4.790 12.690 0.000) 13.564 3.000 ( 4.790 12.690 0.000) 13.564 3.191 ( -3.245 -5.628 0.000) 6.496 3.191 ( 3.245 -5.628 0.000) 6.496 3.313 ( -2.569 8.408 0.000) 8.792 3.313 ( 2.569 8.408 0.000) 8.792 3.452 ( -4.363 -5.961 0.000) 7.388 3.452 ( 4.363 -5.961 0.000) 7.388 4.025 ( -0.721 8.117 0.000) 8.149 4.025 ( 0.721 8.117 0.000) 8.149 4.091 ( -0.030 0.731 0.000) 0.731 4.091 ( 0.030 0.731 0.000) 0.731 4.603 ( -7.760 13.297 0.000) 15.396 4.603 ( 7.760 13.297 0.000) 15.396 4.779 ( -8.166 -3.769 0.000) 8.994 4.779 ( 8.166 -3.769 0.000) 8.994 5.168 ( -2.482 8.121 0.000) 8.491 5.168 ( 2.482 8.121 0.000) 8.491 5.268 ( -2.948 11.107 0.000) 11.492 5.268 ( 2.948 11.107 0.000) 11.492 5.392 ( -6.068 -11.506 0.000) 13.008 5.392 ( 6.068 -11.506 0.000) 13.008 5.508 ( -1.307 -6.281 0.000) 6.415 5.508 ( 1.307 -6.281 0.000) 6.415 5.812 ( -2.037 6.104 0.000) 6.435 5.812 ( 2.037 6.104 0.000) 6.435 5.968 ( -4.647 -8.592 0.000) 9.768 5.968 ( 4.647 -8.592 0.000) 9.768 6.211 ( -1.159 6.923 0.000) 7.019 6.211 ( 1.159 6.923 0.000) 7.019 6.371 ( -0.500 -6.782 0.000) 6.800 6.371 ( 0.500 -6.782 0.000) 6.800 6.833 ( -9.665 9.362 0.000) 13.456 6.833 ( 9.665 9.362 0.000) 13.456 7.004 ( -6.607 -8.189 0.000) 10.522 7.004 ( 6.607 -8.189 0.000) 10.522 7.359 ( -1.515 3.436 0.000) 3.755 7.359 ( 1.515 3.436 0.000) 3.755 7.504 ( -7.124 -11.603 0.000) 13.616 7.504 ( 7.124 -11.603 0.000) 13.616 7.676 ( -3.828 6.975 0.000) 7.957 7.676 ( 3.828 6.975 0.000) 7.957 7.827 ( -2.923 -8.078 0.000) 8.590 7.827 ( 2.923 -8.078 0.000) 8.590 8.023 ( -10.465 3.555 0.000) 11.052 8.023 ( 10.465 3.555 0.000) 11.052 8.119 ( -9.755 -6.200 0.000) 11.558 8.119 ( 9.755 -6.200 0.000) 11.558 8.167 ( -2.931 5.295 0.000) 6.052 8.167 ( 2.931 5.295 0.000) 6.052 8.290 ( -4.084 -7.560 0.000) 8.593 8.290 ( 4.084 -7.560 0.000) 8.593 8.931 ( -2.794 0.852 0.000) 2.921 8.931 ( 2.794 0.852 0.000) 2.921 8.955 ( -5.820 -1.794 0.000) 6.090 8.955 ( 5.820 -1.794 0.000) 6.090 9.620 ( -2.320 4.869 0.000) 5.393 9.620 ( 2.320 4.869 0.000) 5.393 9.698 ( -3.311 -3.340 0.000) 4.702 9.698 ( 3.311 -3.340 0.000) 4.702 10.971 ( -2.477 1.847 0.000) 3.090 10.971 ( 2.477 1.847 0.000) 3.090 11.012 ( -2.647 -2.191 0.000) 3.435 11.012 ( 2.647 -2.191 0.000) 3.435 11.135 ( -1.148 1.882 0.000) 2.205 11.135 ( 1.148 1.882 0.000) 2.205 11.163 ( -0.505 -0.732 0.000) 0.889 11.163 ( 0.505 -0.732 0.000) 0.889 11.997 ( -2.218 10.326 0.000) 10.562 11.997 ( 2.218 10.326 0.000) 10.562 12.177 ( -1.221 -8.385 0.000) 8.473 12.177 ( 1.221 -8.385 0.000) 8.473 12.430 ( -0.020 -0.210 0.000) 0.211 12.430 ( 0.020 -0.210 0.000) 0.211 12.438 ( -0.111 -1.220 0.000) 1.225 12.438 ( 0.111 -1.220 0.000) 1.225 ======================= Grid point 35 (13/60) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.635 ( 0.000 0.000 30.175) 30.175 0.662 ( 0.000 0.000 31.374) 31.374 1.401 ( 0.000 0.000 65.586) 65.586 1.811 ( 0.000 0.000 6.705) 6.705 2.250 ( 0.000 0.000 13.945) 13.945 2.321 ( 0.000 0.000 3.724) 3.724 2.546 ( 0.000 0.000 -8.642) 8.642 2.622 ( 0.000 0.000 -7.312) 7.312 2.707 ( 0.000 0.000 -4.597) 4.597 2.885 ( 0.000 0.000 -6.288) 6.288 2.993 ( 0.000 0.000 8.300) 8.300 3.023 ( 0.000 0.000 0.874) 0.874 3.318 ( 0.000 0.000 -5.827) 5.827 3.405 ( 0.000 0.000 13.531) 13.531 3.470 ( 0.000 0.000 -10.178) 10.178 3.582 ( 0.000 0.000 -0.101) 0.101 3.629 ( 0.000 0.000 -10.653) 10.653 3.772 ( 0.000 0.000 1.214) 1.214 4.126 ( 0.000 0.000 -7.106) 7.106 4.179 ( 0.000 0.000 9.403) 9.403 4.220 ( 0.000 0.000 -4.835) 4.835 4.453 ( 0.000 0.000 2.136) 2.136 4.610 ( 0.000 0.000 4.127) 4.127 4.742 ( 0.000 0.000 5.053) 5.053 4.785 ( 0.000 0.000 -1.559) 1.559 4.826 ( 0.000 0.000 5.725) 5.725 4.849 ( 0.000 0.000 0.175) 0.175 5.034 ( 0.000 0.000 -5.833) 5.833 5.073 ( 0.000 0.000 5.066) 5.066 5.320 ( 0.000 0.000 4.354) 4.354 5.382 ( 0.000 0.000 -1.704) 1.704 5.495 ( 0.000 0.000 -5.811) 5.811 5.735 ( 0.000 0.000 6.658) 6.658 5.745 ( 0.000 0.000 -7.597) 7.597 5.753 ( 0.000 0.000 3.567) 3.567 6.129 ( 0.000 0.000 -12.312) 12.312 6.147 ( 0.000 0.000 3.650) 3.650 6.170 ( 0.000 0.000 8.327) 8.327 6.626 ( 0.000 0.000 -4.157) 4.157 6.786 ( 0.000 0.000 -7.537) 7.537 6.875 ( 0.000 0.000 -1.455) 1.455 6.983 ( 0.000 0.000 4.215) 4.215 7.165 ( 0.000 0.000 1.764) 1.764 7.176 ( 0.000 0.000 -9.069) 9.069 7.180 ( 0.000 0.000 6.367) 6.367 7.529 ( 0.000 0.000 -4.871) 4.871 7.544 ( 0.000 0.000 -4.154) 4.154 7.690 ( 0.000 0.000 -5.511) 5.511 7.700 ( 0.000 0.000 -3.427) 3.427 7.806 ( 0.000 0.000 -7.838) 7.838 7.819 ( 0.000 0.000 5.392) 5.392 8.003 ( 0.000 0.000 4.300) 4.300 8.117 ( 0.000 0.000 3.619) 3.619 8.151 ( 0.000 0.000 0.494) 0.494 8.289 ( 0.000 0.000 -0.083) 0.083 8.369 ( 0.000 0.000 0.283) 0.283 8.374 ( 0.000 0.000 5.885) 5.885 8.381 ( 0.000 0.000 2.870) 2.870 8.449 ( 0.000 0.000 -10.274) 10.274 8.607 ( 0.000 0.000 1.765) 1.765 8.796 ( 0.000 0.000 -4.730) 4.730 8.919 ( 0.000 0.000 1.694) 1.694 8.932 ( 0.000 0.000 1.623) 1.623 9.006 ( 0.000 0.000 -16.213) 16.213 9.414 ( 0.000 0.000 10.344) 10.344 9.426 ( 0.000 0.000 -5.822) 5.822 9.721 ( 0.000 0.000 6.524) 6.524 10.257 ( 0.000 0.000 -8.380) 8.380 10.921 ( 0.000 0.000 0.734) 0.734 10.951 ( 0.000 0.000 7.896) 7.896 10.983 ( 0.000 0.000 0.803) 0.803 11.039 ( 0.000 0.000 2.410) 2.410 11.060 ( 0.000 0.000 2.887) 2.887 11.118 ( 0.000 0.000 4.545) 4.545 11.161 ( 0.000 0.000 3.660) 3.660 11.257 ( 0.000 0.000 -2.281) 2.281 11.488 ( 0.000 0.000 -1.093) 1.093 11.503 ( 0.000 0.000 -3.408) 3.408 11.832 ( 0.000 0.000 -1.130) 1.130 12.374 ( 0.000 0.000 -2.650) 2.650 12.397 ( 0.000 0.000 -1.689) 1.689 12.535 ( 0.000 0.000 -4.743) 4.743 12.600 ( 0.000 0.000 5.738) 5.738 13.129 ( 0.000 0.000 -2.748) 2.748 ======================= Grid point 36 (14/60) ======================= q-point: ( 0.25 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.849 ( 18.561 0.000 21.901) 28.708 1.006 ( 25.603 0.000 22.312) 33.961 1.629 ( -16.045 0.000 8.865) 18.331 1.651 ( 24.561 0.000 52.391) 57.862 1.938 ( -21.605 0.000 14.596) 26.074 2.416 ( 7.470 0.000 1.552) 7.629 2.632 ( -1.311 0.000 -5.967) 6.109 2.734 ( -2.062 0.000 1.312) 2.444 2.752 ( 5.659 0.000 -4.725) 7.372 2.847 ( -3.838 0.000 2.231) 4.439 2.907 ( -1.173 0.000 -1.798) 2.147 2.988 ( -3.595 0.000 -0.621) 3.648 3.283 ( -0.739 0.000 -5.761) 5.808 3.328 ( 1.499 0.000 7.001) 7.160 3.502 ( -7.369 0.000 -0.358) 7.377 3.563 ( 2.448 0.000 -4.450) 5.079 3.747 ( 9.607 0.000 -7.899) 12.437 3.886 ( 10.039 0.000 -4.378) 10.953 4.058 ( -6.536 0.000 -10.110) 12.039 4.107 ( -6.583 0.000 4.272) 7.848 4.136 ( -4.563 0.000 -4.797) 6.621 4.505 ( 4.742 0.000 1.893) 5.105 4.547 ( -9.306 0.000 2.785) 9.714 4.632 ( -8.547 0.000 5.122) 9.964 4.698 ( 7.607 0.000 6.524) 10.021 4.769 ( -6.155 0.000 0.431) 6.170 4.801 ( -17.636 0.000 -2.996) 17.889 5.045 ( 12.952 0.000 2.583) 13.207 5.152 ( -11.345 0.000 5.925) 12.799 5.254 ( 6.542 0.000 7.396) 9.874 5.471 ( 3.463 0.000 5.171) 6.224 5.573 ( 3.428 0.000 -1.271) 3.656 5.710 ( 2.578 0.000 -1.905) 3.206 5.754 ( 4.468 0.000 6.951) 8.263 5.916 ( 11.504 0.000 -10.174) 15.358 6.094 ( -6.913 0.000 -4.411) 8.200 6.139 ( -0.187 0.000 -7.678) 7.681 6.237 ( 2.498 0.000 -2.176) 3.312 6.674 ( 6.455 0.000 0.045) 6.455 6.722 ( -1.963 0.000 0.178) 1.972 6.971 ( 5.019 0.000 -1.248) 5.172 7.021 ( -10.984 0.000 2.086) 11.180 7.050 ( -4.281 0.000 -2.527) 4.971 7.155 ( 9.785 0.000 -0.646) 9.806 7.234 ( 0.468 0.000 -0.796) 0.924 7.518 ( -0.934 0.000 -5.794) 5.869 7.530 ( -4.120 0.000 -4.464) 6.074 7.573 ( -5.182 0.000 -9.018) 10.401 7.672 ( 0.062 0.000 3.413) 3.414 7.816 ( 5.681 0.000 -1.341) 5.837 7.883 ( -7.043 0.000 0.658) 7.074 7.979 ( -2.338 0.000 3.419) 4.142 8.176 ( 0.444 0.000 -2.968) 3.001 8.208 ( 1.996 0.000 1.989) 2.818 8.235 ( 5.892 0.000 -3.327) 6.767 8.345 ( -4.588 0.000 3.710) 5.901 8.375 ( 0.063 0.000 5.338) 5.338 8.380 ( -0.113 0.000 3.484) 3.486 8.503 ( 9.054 0.000 -5.026) 10.356 8.742 ( 9.187 0.000 -3.795) 9.940 8.818 ( 1.727 0.000 -7.178) 7.383 8.921 ( 0.209 0.000 1.705) 1.717 8.931 ( -0.170 0.000 1.657) 1.666 9.043 ( 2.627 0.000 -9.233) 9.599 9.149 ( -12.825 0.000 4.321) 13.533 9.421 ( -7.900 0.000 -4.582) 9.132 9.865 ( 10.144 0.000 4.918) 11.273 10.186 ( -6.073 0.000 -1.259) 6.202 10.928 ( 0.129 0.000 6.154) 6.156 10.931 ( 1.039 0.000 0.826) 1.328 10.995 ( -0.397 0.000 0.707) 0.811 11.008 ( -2.456 0.000 1.757) 3.019 11.078 ( 1.341 0.000 3.119) 3.396 11.115 ( -0.095 0.000 4.122) 4.123 11.156 ( 0.080 0.000 4.327) 4.328 11.304 ( 4.043 0.000 -1.706) 4.388 11.326 ( -8.482 0.000 5.555) 10.139 11.461 ( -2.666 0.000 -1.120) 2.891 12.065 ( 12.435 0.000 -12.352) 17.527 12.333 ( -3.218 0.000 -5.217) 6.130 12.426 ( 1.836 0.000 -0.665) 1.952 12.505 ( -2.153 0.000 -1.462) 2.603 12.649 ( 4.144 0.000 3.432) 5.381 12.948 ( -12.096 0.000 5.433) 13.260 ======================= Grid point 37 (15/60) ======================= q-point: (-0.50 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.254 ( -21.076 0.000 13.541) 25.051 1.254 ( 21.076 0.000 13.541) 25.051 1.492 ( -23.632 0.000 20.108) 31.029 1.492 ( 23.632 0.000 20.108) 31.029 2.252 ( -32.588 0.000 28.940) 43.583 2.252 ( 32.588 0.000 28.940) 43.583 2.556 ( -6.024 0.000 -1.967) 6.337 2.556 ( 6.024 0.000 -1.967) 6.337 2.886 ( -6.600 0.000 -4.595) 8.042 2.886 ( 6.600 0.000 -4.595) 8.042 2.905 ( -1.009 0.000 -4.851) 4.955 2.905 ( 1.009 0.000 -4.851) 4.955 3.346 ( -6.852 0.000 -2.053) 7.153 3.346 ( 6.852 0.000 -2.053) 7.153 3.485 ( -10.022 0.000 -1.767) 10.176 3.485 ( 10.022 0.000 -1.767) 10.176 3.944 ( -9.682 0.000 -2.991) 10.134 3.944 ( 9.682 0.000 -2.991) 10.134 3.966 ( -1.616 0.000 -9.826) 9.958 3.966 ( 1.616 0.000 -9.826) 9.958 4.291 ( -17.095 0.000 -5.124) 17.847 4.291 ( 17.095 0.000 -5.124) 17.847 4.572 ( -2.737 0.000 6.895) 7.418 4.572 ( 2.737 0.000 6.895) 7.418 4.621 ( -6.851 0.000 1.112) 6.940 4.621 ( 6.851 0.000 1.112) 6.940 4.913 ( -12.161 0.000 8.481) 14.827 4.913 ( 12.161 0.000 8.481) 14.827 5.242 ( -6.413 0.000 5.525) 8.465 5.242 ( 6.413 0.000 5.525) 8.465 5.537 ( -3.527 0.000 6.989) 7.829 5.537 ( 3.527 0.000 6.989) 7.829 5.896 ( -11.838 0.000 -10.064) 15.538 5.896 ( 11.838 0.000 -10.064) 15.538 5.930 ( -10.322 0.000 3.941) 11.049 5.930 ( 10.322 0.000 3.941) 11.049 6.203 ( -5.894 0.000 -11.472) 12.897 6.203 ( 5.894 0.000 -11.472) 12.897 6.791 ( -8.995 0.000 1.750) 9.164 6.791 ( 8.995 0.000 1.750) 9.164 6.848 ( -9.708 0.000 -0.736) 9.736 6.848 ( 9.708 0.000 -0.736) 9.736 7.165 ( -7.140 0.000 1.669) 7.332 7.165 ( 7.140 0.000 1.669) 7.332 7.381 ( -11.026 0.000 -2.025) 11.210 7.381 ( 11.026 0.000 -2.025) 11.210 7.513 ( -1.062 0.000 -9.654) 9.712 7.513 ( 1.062 0.000 -9.654) 9.712 7.728 ( -5.438 0.000 4.194) 6.867 7.728 ( 5.438 0.000 4.194) 6.867 7.914 ( -4.248 0.000 1.274) 4.435 7.914 ( 4.248 0.000 1.274) 4.435 8.221 ( -3.787 0.000 -9.303) 10.044 8.221 ( 3.787 0.000 -9.303) 10.044 8.276 ( -2.928 0.000 6.219) 6.874 8.276 ( 2.928 0.000 6.219) 6.874 8.377 ( -0.179 0.000 4.444) 4.447 8.377 ( 0.179 0.000 4.444) 4.447 8.741 ( -9.909 0.000 -2.404) 10.196 8.741 ( 9.909 0.000 -2.404) 10.196 8.911 ( -6.712 0.000 -5.458) 8.651 8.911 ( 6.712 0.000 -5.458) 8.651 8.926 ( -0.269 0.000 1.703) 1.724 8.926 ( 0.269 0.000 1.703) 1.724 9.212 ( -11.230 0.000 -4.623) 12.144 9.212 ( 11.230 0.000 -4.623) 12.144 10.046 ( -8.145 0.000 3.359) 8.810 10.046 ( 8.145 0.000 3.359) 8.810 10.962 ( -2.512 0.000 2.519) 3.557 10.962 ( 2.512 0.000 2.519) 3.557 10.962 ( -2.066 0.000 1.131) 2.356 10.962 ( 2.066 0.000 1.131) 2.356 11.101 ( -1.245 0.000 3.686) 3.890 11.101 ( 1.245 0.000 3.686) 3.890 11.204 ( -4.571 0.000 4.769) 6.606 11.204 ( 4.571 0.000 4.769) 6.606 11.390 ( -4.338 0.000 -1.259) 4.517 11.390 ( 4.338 0.000 -1.259) 4.517 12.243 ( -6.345 0.000 -9.701) 11.591 12.243 ( 6.345 0.000 -9.701) 11.591 12.463 ( -2.007 0.000 -0.213) 2.018 12.463 ( 2.007 0.000 -0.213) 2.018 12.758 ( -7.280 0.000 4.527) 8.572 12.758 ( 7.280 0.000 4.527) 8.572 ======================= Grid point 40 (16/60) ======================= q-point: ( 0.00 0.14 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.857 ( 0.000 18.014 23.145) 29.329 1.036 ( 0.000 26.783 22.876) 35.223 1.615 ( 0.000 24.058 50.746) 56.160 1.936 ( 0.000 10.979 7.563) 13.332 2.266 ( 0.000 1.992 12.812) 12.966 2.338 ( 0.000 1.222 0.953) 1.549 2.623 ( 0.000 0.768 -3.765) 3.843 2.631 ( 0.000 5.440 -3.824) 6.650 2.802 ( 0.000 2.253 -4.046) 4.631 2.886 ( 0.000 -6.052 -2.764) 6.653 2.911 ( 0.000 10.806 -5.795) 12.261 3.165 ( 0.000 7.976 5.766) 9.842 3.304 ( 0.000 -8.402 3.950) 9.284 3.349 ( 0.000 -2.869 -0.909) 3.010 3.487 ( 0.000 8.838 -9.024) 12.631 3.569 ( 0.000 -5.746 2.724) 6.359 3.658 ( 0.000 5.124 -1.773) 5.423 3.815 ( 0.000 4.624 -6.659) 8.107 3.988 ( 0.000 -9.921 -4.320) 10.821 4.145 ( 0.000 -2.053 7.043) 7.336 4.267 ( 0.000 4.715 -4.685) 6.646 4.546 ( 0.000 5.192 -3.602) 6.319 4.644 ( 0.000 -4.906 2.156) 5.359 4.701 ( 0.000 -5.303 1.047) 5.405 4.771 ( 0.000 10.034 5.487) 11.436 4.861 ( 0.000 4.858 3.656) 6.080 4.977 ( 0.000 9.919 0.206) 9.921 5.108 ( 0.000 3.726 4.821) 6.093 5.183 ( 0.000 13.037 -5.918) 14.318 5.406 ( 0.000 -1.616 -10.332) 10.458 5.445 ( 0.000 -0.299 2.648) 2.665 5.457 ( 0.000 11.938 1.651) 12.052 5.711 ( 0.000 -4.098 -7.980) 8.971 5.733 ( 0.000 -1.790 2.738) 3.271 5.853 ( 0.000 11.550 8.559) 14.375 6.007 ( 0.000 -11.637 8.525) 14.426 6.164 ( 0.000 5.034 -11.817) 12.845 6.300 ( 0.000 8.236 4.598) 9.432 6.501 ( 0.000 -9.867 2.266) 10.124 6.692 ( 0.000 -8.050 -5.996) 10.037 6.935 ( 0.000 2.345 -5.086) 5.601 7.066 ( 0.000 5.666 -3.771) 6.806 7.070 ( 0.000 -6.240 1.333) 6.381 7.170 ( 0.000 -2.540 1.697) 3.055 7.212 ( 0.000 0.350 1.620) 1.658 7.383 ( 0.000 -12.938 -5.281) 13.975 7.491 ( 0.000 -1.515 -4.361) 4.617 7.573 ( 0.000 -7.223 3.850) 8.185 7.638 ( 0.000 -3.621 -4.889) 6.084 7.854 ( 0.000 1.248 -1.474) 1.931 7.931 ( 0.000 6.071 -0.287) 6.078 8.027 ( 0.000 2.555 0.816) 2.683 8.068 ( 0.000 -5.412 4.836) 7.258 8.102 ( 0.000 -4.372 0.573) 4.409 8.268 ( 0.000 -1.577 0.631) 1.698 8.300 ( 0.000 -6.973 -1.374) 7.107 8.358 ( 0.000 -1.620 2.606) 3.068 8.363 ( 0.000 -3.046 2.607) 4.009 8.444 ( 0.000 -0.544 -5.937) 5.962 8.597 ( 0.000 -1.058 2.258) 2.494 8.652 ( 0.000 -8.181 0.188) 8.183 8.864 ( 0.000 -3.099 -4.876) 5.778 8.906 ( 0.000 0.351 3.201) 3.220 9.155 ( 0.000 10.415 -8.344) 13.345 9.354 ( 0.000 -6.165 -6.144) 8.704 9.552 ( 0.000 7.234 0.042) 7.234 9.712 ( 0.000 -0.641 6.667) 6.697 10.075 ( 0.000 -10.954 2.141) 11.161 10.887 ( 0.000 -0.110 4.261) 4.262 10.967 ( 0.000 -1.224 0.849) 1.489 10.976 ( 0.000 3.517 1.768) 3.937 11.069 ( 0.000 1.146 2.682) 2.916 11.093 ( 0.000 -1.925 3.790) 4.251 11.149 ( 0.000 -0.590 3.062) 3.118 11.209 ( 0.000 3.307 2.431) 4.104 11.304 ( 0.000 2.730 0.205) 2.737 11.546 ( 0.000 5.784 -2.596) 6.340 11.682 ( 0.000 15.187 -18.655) 24.055 11.847 ( 0.000 1.920 -1.635) 2.522 12.356 ( 0.000 -2.065 -3.804) 4.329 12.397 ( 0.000 0.062 -1.455) 1.456 12.494 ( 0.000 -3.817 -3.387) 5.103 12.577 ( 0.000 -2.313 5.154) 5.649 12.908 ( 0.000 -15.526 8.338) 17.623 ======================= Grid point 41 (17/60) ======================= q-point: ( 0.25 0.14 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.990 ( 14.498 14.012 19.953) 28.367 1.234 ( 16.206 17.600 22.885) 33.108 1.737 ( -16.338 9.643 10.522) 21.694 1.866 ( 22.542 22.013 37.706) 49.137 1.988 ( -19.070 5.525 13.958) 24.270 2.485 ( 8.521 3.992 2.600) 9.763 2.641 ( 2.460 0.051 -4.628) 5.241 2.745 ( 0.900 -8.065 -0.915) 8.166 2.790 ( -6.356 4.980 0.395) 8.084 2.871 ( 3.395 6.887 -6.545) 10.089 2.908 ( -2.077 8.186 -1.444) 8.568 3.100 ( -3.671 6.472 1.102) 7.522 3.204 ( -2.621 -6.960 3.156) 8.079 3.379 ( -0.539 -3.568 -0.184) 3.613 3.462 ( -1.217 4.232 -6.689) 8.009 3.595 ( -2.984 6.308 -0.944) 7.041 3.685 ( 7.319 -6.846 1.917) 10.203 3.903 ( 2.552 -1.558 -6.404) 7.068 3.985 ( 1.451 -4.133 -5.981) 7.414 4.034 ( -6.876 -1.016 1.114) 7.039 4.225 ( -1.001 5.652 -5.201) 7.746 4.502 ( -5.336 -4.877 4.737) 8.643 4.543 ( -4.763 3.018 -2.830) 6.309 4.687 ( -1.829 6.970 3.629) 8.068 4.749 ( -5.223 6.792 -3.399) 9.218 4.899 ( -5.424 10.134 -1.401) 11.579 4.959 ( 2.634 0.925 3.790) 4.707 4.981 ( -1.574 8.224 4.940) 9.722 5.294 ( 4.623 6.061 5.268) 9.266 5.331 ( -3.447 11.338 2.086) 12.032 5.501 ( 4.491 -1.142 2.440) 5.237 5.559 ( 6.429 1.855 -3.817) 7.703 5.713 ( -0.452 -0.743 7.613) 7.663 5.773 ( -1.906 4.149 2.440) 5.176 5.873 ( 11.010 -3.944 -11.180) 16.179 6.068 ( -0.327 -4.549 2.873) 5.390 6.203 ( 3.513 2.979 -11.937) 12.795 6.285 ( -3.327 8.810 -3.151) 9.930 6.541 ( 5.064 -10.973 4.518) 12.902 6.665 ( 0.572 -5.857 1.394) 6.048 6.936 ( -10.086 -9.127 -1.237) 13.658 7.000 ( -0.333 -1.193 -0.879) 1.519 7.035 ( -2.689 2.915 3.818) 5.505 7.183 ( 4.472 3.393 -4.965) 7.494 7.278 ( 6.156 0.017 -0.655) 6.191 7.392 ( 0.059 -9.925 -5.836) 11.514 7.453 ( -3.956 -5.706 -0.816) 6.991 7.514 ( -1.107 -1.358 -2.300) 2.891 7.760 ( -1.279 2.683 0.947) 3.120 7.775 ( 4.641 -1.651 -4.738) 6.834 7.929 ( -4.679 2.579 1.112) 5.458 8.001 ( -2.120 2.382 -0.651) 3.255 8.123 ( -0.316 -5.959 -3.672) 7.006 8.146 ( 3.917 -6.037 2.119) 7.502 8.227 ( 0.078 -0.497 1.960) 2.024 8.290 ( -3.757 -5.249 5.308) 8.357 8.318 ( 0.654 -5.262 2.787) 5.991 8.358 ( -1.629 -2.342 2.095) 3.539 8.457 ( 7.012 -4.702 -4.180) 9.421 8.706 ( 3.120 -8.515 -1.882) 9.262 8.748 ( 9.299 -0.779 -1.347) 9.428 8.836 ( -1.381 -2.244 -2.128) 3.387 8.901 ( -0.683 -0.321 0.678) 1.015 9.189 ( 2.602 7.893 -6.941) 10.828 9.221 ( -9.842 1.702 -3.469) 10.573 9.455 ( -7.452 5.250 -1.540) 9.245 9.827 ( 7.630 -3.195 4.759) 9.544 10.046 ( -3.000 -9.548 2.835) 10.402 10.909 ( 2.157 0.087 3.682) 4.268 10.978 ( 0.289 -0.190 1.030) 1.086 10.990 ( 1.585 3.523 1.086) 4.013 11.081 ( -0.400 -0.369 3.217) 3.263 11.088 ( 0.868 1.028 1.482) 2.001 11.132 ( -1.098 0.107 3.591) 3.756 11.162 ( -3.055 3.170 2.943) 5.296 11.285 ( -4.332 -0.984 3.916) 5.923 11.477 ( -2.320 12.118 -5.123) 13.360 11.568 ( -3.416 10.544 -2.132) 11.287 12.062 ( 11.017 -0.179 -12.723) 16.831 12.316 ( -3.375 -1.963 -6.118) 7.257 12.420 ( 1.579 -0.460 -0.603) 1.752 12.478 ( -1.297 -2.508 -1.088) 3.026 12.612 ( 3.288 -3.441 3.788) 6.083 12.823 ( -6.728 -10.160 7.695) 14.412 ======================= Grid point 42 (18/60) ======================= q-point: (-0.50 0.14 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.357 ( -20.537 9.537 13.720) 26.476 1.357 ( 20.537 9.537 13.720) 26.476 1.597 ( -19.726 9.952 19.991) 29.796 1.597 ( 19.726 9.952 19.991) 29.796 2.383 ( -25.386 13.127 21.056) 35.498 2.383 ( 25.386 13.127 21.056) 35.498 2.660 ( -2.226 2.224 -2.017) 3.738 2.660 ( 2.226 2.224 -2.017) 3.738 2.769 ( -2.999 -0.047 -0.902) 3.132 2.769 ( 2.999 -0.047 -0.902) 3.132 3.021 ( -5.557 6.132 -5.524) 9.949 3.021 ( 5.557 6.132 -5.524) 9.949 3.289 ( -7.770 -7.681 -2.752) 11.267 3.289 ( 7.770 -7.681 -2.752) 11.267 3.506 ( -5.478 6.085 -0.537) 8.205 3.506 ( 5.478 6.085 -0.537) 8.205 3.831 ( -6.003 -8.610 -1.308) 10.577 3.831 ( 6.003 -8.610 -1.308) 10.577 3.988 ( -3.972 1.014 -5.577) 6.921 3.988 ( 3.972 1.014 -5.577) 6.921 4.361 ( -11.119 3.467 -3.612) 12.194 4.361 ( 11.119 3.467 -3.612) 12.194 4.530 ( -8.214 3.548 -1.913) 9.149 4.530 ( 8.214 3.548 -1.913) 9.149 4.757 ( -6.225 8.502 1.266) 10.613 4.757 ( 6.225 8.502 1.266) 10.613 5.011 ( -4.413 6.440 8.796) 11.761 5.011 ( 4.413 6.440 8.796) 11.761 5.308 ( -2.865 8.250 3.195) 9.299 5.308 ( 2.865 8.250 3.195) 9.299 5.590 ( -3.748 3.429 7.044) 8.684 5.590 ( 3.748 3.429 7.044) 8.684 5.761 ( -5.355 -5.632 -4.150) 8.810 5.761 ( 5.355 -5.632 -4.150) 8.810 6.009 ( -2.646 -0.928 -3.976) 4.865 6.009 ( 2.646 -0.928 -3.976) 4.865 6.240 ( -0.396 5.649 -9.207) 10.809 6.240 ( 0.396 5.649 -9.207) 10.809 6.692 ( -9.562 -10.375 1.766) 14.219 6.692 ( 9.562 -10.375 1.766) 14.219 6.801 ( -8.865 -3.288 4.950) 10.673 6.801 ( 8.865 -3.288 4.950) 10.673 7.181 ( -5.766 1.757 -1.475) 6.206 7.181 ( 5.766 1.757 -1.475) 6.206 7.385 ( -0.855 -3.657 -7.506) 8.393 7.385 ( 0.855 -3.657 -7.506) 8.393 7.441 ( -6.121 -1.859 0.507) 6.417 7.441 ( 6.121 -1.859 0.507) 6.417 7.775 ( -3.912 2.685 1.718) 5.046 7.775 ( 3.912 2.685 1.718) 5.046 7.922 ( -4.994 1.081 -2.523) 5.698 7.922 ( 4.994 1.081 -2.523) 5.698 8.161 ( -3.524 -5.899 -7.560) 10.216 8.161 ( 3.524 -5.899 -7.560) 10.216 8.231 ( -2.462 -4.706 7.706) 9.359 8.231 ( 2.462 -4.706 7.706) 9.359 8.335 ( -1.014 -4.158 3.571) 5.574 8.335 ( 1.014 -4.158 3.571) 5.574 8.648 ( -8.693 -8.310 -0.321) 12.030 8.648 ( 8.693 -8.310 -0.321) 12.030 8.837 ( -2.934 -0.622 -3.185) 4.375 8.837 ( 2.934 -0.622 -3.185) 4.375 8.997 ( -10.868 -0.899 -2.800) 11.259 8.997 ( 10.868 -0.899 -2.800) 11.259 9.301 ( -7.345 8.919 -3.511) 12.076 9.301 ( 7.345 8.919 -3.511) 12.076 9.960 ( -5.685 -6.746 3.832) 9.618 9.960 ( 5.685 -6.746 3.832) 9.618 10.957 ( -2.274 -0.098 2.435) 3.333 10.957 ( 2.274 -0.098 2.435) 3.333 11.036 ( -3.060 4.562 -0.057) 5.494 11.036 ( 3.060 4.562 -0.057) 5.494 11.113 ( -1.925 1.210 3.665) 4.313 11.113 ( 1.925 1.210 3.665) 4.313 11.178 ( -4.879 -1.378 4.487) 6.770 11.178 ( 4.879 -1.378 4.487) 6.770 11.505 ( -3.131 10.314 -2.316) 11.025 11.505 ( 3.131 10.314 -2.316) 11.025 12.225 ( -6.134 -1.852 -10.107) 11.967 12.225 ( 6.134 -1.852 -10.107) 11.967 12.451 ( -1.486 -1.156 -0.033) 1.883 12.451 ( 1.486 -1.156 -0.033) 1.883 12.699 ( -5.475 -5.466 4.830) 9.120 12.699 ( 5.475 -5.466 4.830) 9.120 ======================= Grid point 45 (19/60) ======================= q-point: ( 0.00 0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.273 ( 0.000 23.719 13.688) 27.386 1.469 ( 0.000 20.324 22.877) 30.601 2.132 ( 0.000 7.380 7.895) 10.807 2.205 ( 0.000 24.640 15.162) 28.931 2.335 ( 0.000 4.887 9.531) 10.711 2.384 ( 0.000 8.562 8.504) 12.068 2.539 ( 0.000 -10.709 3.235) 11.187 2.701 ( 0.000 2.030 1.979) 2.835 2.710 ( 0.000 -6.144 -5.420) 8.193 2.936 ( 0.000 6.300 10.641) 12.366 3.122 ( 0.000 -3.401 -10.268) 10.816 3.206 ( 0.000 11.318 -7.544) 13.602 3.291 ( 0.000 2.208 -0.093) 2.210 3.295 ( 0.000 1.048 8.730) 8.793 3.404 ( 0.000 -9.329 5.883) 11.029 3.681 ( 0.000 2.451 -7.631) 8.015 3.825 ( 0.000 9.250 -5.174) 10.598 3.859 ( 0.000 1.875 -1.911) 2.677 3.960 ( 0.000 14.029 -6.165) 15.324 4.120 ( 0.000 -0.235 3.793) 3.801 4.382 ( 0.000 5.174 -8.995) 10.376 4.481 ( 0.000 -10.089 1.835) 10.254 4.617 ( 0.000 2.060 -11.008) 11.200 4.696 ( 0.000 7.395 8.411) 11.199 4.967 ( 0.000 6.008 1.934) 6.312 5.006 ( 0.000 9.643 0.897) 9.685 5.156 ( 0.000 -2.488 0.823) 2.621 5.171 ( 0.000 9.081 -3.209) 9.632 5.353 ( 0.000 2.512 -8.416) 8.783 5.440 ( 0.000 12.006 -4.681) 12.886 5.471 ( 0.000 -2.834 4.269) 5.124 5.644 ( 0.000 -0.462 -6.647) 6.663 5.664 ( 0.000 1.089 -8.995) 9.061 5.728 ( 0.000 -14.961 5.021) 15.781 5.739 ( 0.000 9.927 6.776) 12.019 6.137 ( 0.000 15.478 11.514) 19.290 6.220 ( 0.000 -4.567 -4.947) 6.733 6.383 ( 0.000 1.491 5.362) 5.565 6.424 ( 0.000 2.741 3.123) 4.155 6.546 ( 0.000 -4.770 -3.235) 5.763 6.755 ( 0.000 -15.540 0.833) 15.563 6.940 ( 0.000 -11.546 -0.831) 11.576 7.098 ( 0.000 -10.390 -9.771) 14.263 7.102 ( 0.000 3.483 -2.741) 4.432 7.228 ( 0.000 3.440 6.836) 7.652 7.314 ( 0.000 10.337 -3.571) 10.936 7.442 ( 0.000 -6.644 4.697) 8.137 7.498 ( 0.000 -3.452 0.026) 3.452 7.597 ( 0.000 3.015 0.072) 3.016 7.823 ( 0.000 -5.491 0.737) 5.540 7.934 ( 0.000 -6.120 6.420) 8.870 7.947 ( 0.000 -6.043 5.372) 8.086 8.001 ( 0.000 -4.151 0.539) 4.186 8.109 ( 0.000 0.122 -9.405) 9.406 8.143 ( 0.000 -4.326 3.051) 5.293 8.208 ( 0.000 -4.913 1.986) 5.299 8.253 ( 0.000 -6.785 -1.626) 6.977 8.343 ( 0.000 0.290 -3.775) 3.786 8.422 ( 0.000 -0.868 -3.123) 3.242 8.560 ( 0.000 -3.071 3.920) 4.979 8.601 ( 0.000 1.160 -4.109) 4.270 8.790 ( 0.000 -4.867 -7.300) 8.773 8.928 ( 0.000 1.662 1.693) 2.373 9.156 ( 0.000 -7.762 -5.962) 9.787 9.416 ( 0.000 10.518 -3.788) 11.180 9.635 ( 0.000 2.046 0.367) 2.078 9.707 ( 0.000 0.252 5.898) 5.903 9.913 ( 0.000 -6.469 2.450) 6.917 10.902 ( 0.000 1.326 3.409) 3.657 10.949 ( 0.000 -0.578 1.666) 1.763 11.047 ( 0.000 3.432 1.201) 3.636 11.063 ( 0.000 -0.799 2.795) 2.907 11.103 ( 0.000 2.021 3.335) 3.899 11.151 ( 0.000 0.694 2.335) 2.436 11.203 ( 0.000 -1.998 2.937) 3.553 11.303 ( 0.000 -2.857 2.409) 3.737 11.701 ( 0.000 9.773 -4.962) 10.960 11.913 ( 0.000 4.575 -3.018) 5.480 11.919 ( 0.000 8.469 -18.337) 20.199 12.272 ( 0.000 -7.074 -6.624) 9.691 12.404 ( 0.000 0.795 -0.717) 1.071 12.424 ( 0.000 -2.386 0.422) 2.423 12.521 ( 0.000 -3.233 3.819) 5.003 12.668 ( 0.000 -9.314 8.168) 12.388 ======================= Grid point 46 (20/60) ======================= q-point: ( 0.25 0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.336 ( 7.752 20.602 13.793) 25.977 1.577 ( 10.258 18.306 20.578) 29.391 1.928 ( -16.257 9.520 10.217) 21.432 2.134 ( -13.668 9.991 11.063) 20.225 2.360 ( 10.228 11.982 8.102) 17.715 2.472 ( 4.039 2.654 7.547) 8.961 2.526 ( -0.643 -8.385 5.760) 10.193 2.699 ( 0.352 -5.869 2.189) 6.274 2.786 ( 6.444 4.316 -2.737) 8.225 3.018 ( 0.637 -7.271 9.638) 12.090 3.073 ( 1.162 9.851 -7.984) 12.733 3.159 ( -3.780 12.470 -4.604) 13.820 3.216 ( -5.914 3.668 -2.681) 7.458 3.297 ( -0.659 0.184 6.016) 6.055 3.489 ( 6.270 -8.324 5.729) 11.893 3.629 ( -3.007 0.042 -4.632) 5.523 3.803 ( -3.457 11.336 -2.966) 12.217 3.850 ( -1.635 6.732 -4.887) 8.478 4.013 ( 1.917 5.168 -3.334) 6.442 4.062 ( -2.735 3.171 1.237) 4.366 4.308 ( -0.059 1.899 -5.102) 5.444 4.496 ( -1.566 5.048 2.065) 5.675 4.589 ( 0.475 1.675 -8.832) 9.002 4.790 ( 0.102 1.658 -1.700) 2.377 4.879 ( -4.898 10.132 -2.314) 11.489 5.004 ( 1.608 4.224 -0.656) 4.568 5.099 ( -4.861 8.632 -4.341) 10.816 5.151 ( -1.710 5.650 7.237) 9.340 5.368 ( 3.976 -4.091 -5.800) 8.136 5.471 ( 2.976 9.897 1.941) 10.516 5.559 ( 3.719 -2.719 0.455) 4.629 5.594 ( -2.890 6.150 -1.476) 6.953 5.731 ( 2.240 -0.168 1.257) 2.574 5.752 ( 6.683 -4.554 -4.030) 9.035 5.820 ( 3.566 -3.793 -1.711) 5.480 6.042 ( -6.406 8.398 7.334) 12.859 6.262 ( 2.743 -4.455 -5.553) 7.630 6.372 ( -2.608 1.089 -4.835) 5.601 6.418 ( 1.316 -1.419 8.620) 8.835 6.579 ( 3.764 1.380 4.275) 5.861 6.708 ( -5.129 -10.832 3.601) 12.514 6.965 ( -1.390 -3.748 0.931) 4.105 7.067 ( -4.086 -6.018 -1.094) 7.356 7.163 ( 2.109 0.521 -4.752) 5.225 7.183 ( 6.307 -4.955 -0.266) 8.025 7.340 ( 0.699 4.477 -2.301) 5.082 7.424 ( 1.657 1.016 0.943) 2.160 7.547 ( -0.816 4.603 -3.401) 5.781 7.667 ( 5.995 -7.857 2.759) 10.260 7.790 ( -2.236 -2.421 0.457) 3.327 7.922 ( 1.325 -5.250 0.292) 5.422 7.995 ( 0.108 -5.140 0.301) 5.150 8.004 ( 2.168 -6.460 6.171) 9.193 8.065 ( -4.431 0.333 -7.492) 8.710 8.164 ( 0.559 -4.111 3.840) 5.653 8.166 ( -3.098 -5.221 2.071) 6.414 8.253 ( -5.971 -1.848 1.925) 6.541 8.302 ( -2.007 -2.645 -2.267) 4.020 8.336 ( 2.419 -6.810 -3.507) 8.033 8.550 ( -1.035 -7.856 1.570) 8.078 8.751 ( 8.688 0.405 -2.704) 9.108 8.802 ( 1.866 -1.664 -6.799) 7.244 8.911 ( -1.618 1.140 0.080) 1.981 9.095 ( -6.129 -6.891 -5.373) 10.673 9.428 ( 1.739 11.092 -2.926) 11.603 9.570 ( -4.445 5.526 0.699) 7.126 9.768 ( 4.037 -2.774 4.348) 6.550 9.895 ( -1.856 -6.260 2.603) 7.029 10.922 ( 1.860 1.106 3.188) 3.853 10.978 ( 1.889 0.291 1.164) 2.238 11.031 ( -0.342 0.144 2.600) 2.626 11.083 ( 1.535 1.647 1.836) 2.905 11.123 ( 1.741 1.306 3.797) 4.376 11.134 ( -1.486 0.885 1.494) 2.285 11.175 ( -2.406 -0.794 3.061) 3.974 11.266 ( -3.632 -1.782 2.657) 4.840 11.697 ( 0.288 11.115 -5.254) 12.297 11.796 ( -4.573 10.889 -5.471) 13.015 12.061 ( 6.672 -0.025 -12.424) 14.102 12.242 ( -2.785 -6.013 -7.686) 10.148 12.416 ( 0.912 0.272 -0.257) 0.986 12.430 ( 0.363 -1.809 0.613) 1.944 12.535 ( 1.610 -4.088 3.587) 5.671 12.641 ( -2.542 -7.995 6.720) 10.750 ======================= Grid point 47 (21/60) ======================= q-point: (-0.50 0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.586 ( -16.580 13.781 12.160) 24.752 1.586 ( 16.580 13.781 12.160) 24.752 1.839 ( -15.085 14.760 16.359) 26.703 1.839 ( 15.085 14.760 16.359) 26.703 2.464 ( -2.460 -13.090 1.134) 13.368 2.464 ( 2.460 -13.090 1.134) 13.368 2.660 ( -7.540 6.170 6.222) 11.560 2.660 ( 7.540 6.170 6.222) 11.560 2.908 ( -6.076 4.419 2.411) 7.890 2.908 ( 6.076 4.419 2.411) 7.890 3.108 ( -1.443 7.056 -2.401) 7.592 3.108 ( 1.443 7.056 -2.401) 7.592 3.231 ( -6.261 3.666 2.120) 7.558 3.231 ( 6.261 3.666 2.120) 7.558 3.579 ( -2.786 -6.160 1.483) 6.921 3.579 ( 2.786 -6.160 1.483) 6.921 3.782 ( -2.376 11.032 -3.609) 11.848 3.782 ( 2.376 11.032 -3.609) 11.848 4.030 ( -2.473 3.204 -2.187) 4.600 4.030 ( 2.473 3.204 -2.187) 4.600 4.411 ( -7.395 4.456 0.162) 8.635 4.411 ( 7.395 4.456 0.162) 8.635 4.660 ( -8.047 5.071 -11.061) 14.587 4.660 ( 8.047 5.071 -11.061) 14.587 4.912 ( -6.510 8.768 -0.686) 10.942 4.912 ( 6.510 8.768 -0.686) 10.942 5.120 ( -4.319 5.359 4.020) 7.971 5.120 ( 4.319 5.359 4.020) 7.971 5.484 ( -4.720 1.534 -3.495) 6.070 5.484 ( 4.720 1.534 -3.495) 6.070 5.562 ( -2.521 0.251 1.998) 3.226 5.562 ( 2.521 0.251 1.998) 3.226 5.783 ( -1.499 2.002 1.953) 3.173 5.783 ( 1.499 2.002 1.953) 3.173 5.922 ( -5.594 -2.811 -2.424) 6.713 5.922 ( 5.594 -2.811 -2.424) 6.713 6.322 ( -2.795 -2.615 -6.738) 7.749 6.322 ( 2.795 -2.615 -6.738) 7.749 6.505 ( -8.034 -3.921 7.897) 11.929 6.505 ( 8.034 -3.921 7.897) 11.929 6.778 ( -10.937 2.436 6.343) 12.876 6.778 ( 10.937 2.436 6.343) 12.876 7.143 ( -4.959 -6.790 -4.540) 9.555 7.143 ( 4.959 -6.790 -4.540) 9.555 7.309 ( -4.541 -0.429 0.559) 4.595 7.309 ( 4.541 -0.429 0.559) 4.595 7.489 ( -4.390 5.114 -3.314) 7.510 7.489 ( 4.390 5.114 -3.314) 7.510 7.759 ( -2.427 -6.805 0.746) 7.263 7.759 ( 2.427 -6.805 0.746) 7.263 7.939 ( -2.995 0.290 -4.695) 5.577 7.939 ( 2.995 0.290 -4.695) 5.577 8.051 ( -1.670 -4.659 0.152) 4.951 8.051 ( 1.670 -4.659 0.152) 4.951 8.118 ( -2.778 -4.485 3.679) 6.432 8.118 ( 2.778 -4.485 3.679) 6.432 8.233 ( -2.371 -5.796 2.200) 6.637 8.233 ( 2.371 -5.796 2.200) 6.637 8.470 ( -6.727 -9.822 0.448) 11.913 8.470 ( 6.727 -9.822 0.448) 11.913 8.846 ( -2.462 0.955 -3.984) 4.780 8.846 ( 2.462 0.955 -3.984) 4.780 8.945 ( -7.926 -3.074 -3.820) 9.320 8.945 ( 7.926 -3.074 -3.820) 9.320 9.486 ( -3.873 9.222 -1.095) 10.062 9.486 ( 3.873 9.222 -1.095) 10.062 9.842 ( -3.405 -5.218 3.327) 7.063 9.842 ( 3.405 -5.218 3.327) 7.063 10.965 ( -2.176 1.004 2.389) 3.383 10.965 ( 2.176 1.004 2.389) 3.383 11.076 ( -3.386 -0.370 1.619) 3.771 11.076 ( 3.386 -0.370 1.619) 3.771 11.125 ( -2.355 0.643 2.848) 3.751 11.125 ( 2.355 0.643 2.848) 3.751 11.184 ( -4.014 1.096 2.854) 5.045 11.184 ( 4.014 1.096 2.854) 5.045 11.727 ( -2.639 11.575 -4.284) 12.621 11.727 ( 2.639 11.575 -4.284) 12.621 12.170 ( -4.543 -3.904 -10.122) 11.761 12.170 ( 4.543 -3.904 -10.122) 11.761 12.430 ( -0.402 -0.610 0.443) 0.855 12.430 ( 0.402 -0.610 0.443) 0.855 12.583 ( -3.008 -5.881 4.374) 7.923 12.583 ( 3.008 -5.881 4.374) 7.923 ======================= Grid point 50 (22/60) ======================= q-point: ( 0.00 0.43 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.728 ( 0.000 22.451 7.131) 23.556 1.847 ( 0.000 17.238 10.391) 20.127 2.191 ( 0.000 -3.647 5.007) 6.195 2.192 ( 0.000 -15.538 4.745) 16.247 2.321 ( 0.000 -2.522 2.446) 3.514 2.334 ( 0.000 -6.810 3.025) 7.451 2.580 ( 0.000 5.694 10.552) 11.990 2.741 ( 0.000 -3.428 14.713) 15.107 2.920 ( 0.000 12.446 2.480) 12.691 2.962 ( 0.000 15.508 12.476) 19.903 3.134 ( 0.000 -7.236 0.730) 7.273 3.227 ( 0.000 -7.710 8.656) 11.592 3.273 ( 0.000 4.015 -4.329) 5.905 3.336 ( 0.000 -0.397 -1.486) 1.538 3.420 ( 0.000 7.724 -3.181) 8.353 3.573 ( 0.000 -8.159 -2.709) 8.597 3.970 ( 0.000 5.528 -4.674) 7.239 3.983 ( 0.000 4.385 -3.350) 5.518 4.147 ( 0.000 3.906 1.973) 4.376 4.285 ( 0.000 -9.574 0.775) 9.605 4.335 ( 0.000 19.099 -7.219) 20.418 4.505 ( 0.000 11.982 -12.144) 17.060 4.578 ( 0.000 -7.669 -13.134) 15.209 4.850 ( 0.000 -17.115 -8.090) 18.931 4.962 ( 0.000 17.340 8.699) 19.400 5.154 ( 0.000 4.421 2.581) 5.119 5.200 ( 0.000 9.336 -3.846) 10.098 5.279 ( 0.000 0.751 -3.873) 3.945 5.312 ( 0.000 -12.979 7.076) 14.783 5.374 ( 0.000 -6.680 -6.038) 9.004 5.560 ( 0.000 3.754 -12.009) 12.582 5.600 ( 0.000 3.237 3.980) 5.130 5.649 ( 0.000 1.178 -13.501) 13.552 5.687 ( 0.000 0.168 5.890) 5.892 5.949 ( 0.000 8.781 0.034) 8.781 6.089 ( 0.000 -6.994 -3.163) 7.676 6.292 ( 0.000 1.974 3.801) 4.283 6.362 ( 0.000 -4.950 3.038) 5.808 6.419 ( 0.000 -1.164 4.005) 4.171 6.486 ( 0.000 -9.833 4.947) 11.007 6.637 ( 0.000 11.507 7.927) 13.974 6.792 ( 0.000 -4.979 5.662) 7.540 7.021 ( 0.000 3.010 -6.868) 7.499 7.099 ( 0.000 -2.720 -1.413) 3.065 7.326 ( 0.000 -3.191 2.935) 4.336 7.369 ( 0.000 -6.820 5.809) 8.959 7.385 ( 0.000 10.579 5.572) 11.957 7.533 ( 0.000 7.859 -2.382) 8.212 7.645 ( 0.000 -8.076 5.040) 9.519 7.715 ( 0.000 7.702 -1.544) 7.855 7.779 ( 0.000 -10.301 1.754) 10.449 7.875 ( 0.000 -8.194 0.458) 8.207 7.891 ( 0.000 0.830 3.041) 3.153 7.966 ( 0.000 -6.837 0.509) 6.856 8.124 ( 0.000 -2.491 -0.877) 2.640 8.138 ( 0.000 -3.869 -3.134) 4.979 8.237 ( 0.000 5.913 -4.015) 7.147 8.332 ( 0.000 -2.713 -5.522) 6.153 8.434 ( 0.000 1.689 -1.803) 2.471 8.484 ( 0.000 -3.877 3.280) 5.078 8.638 ( 0.000 2.372 -6.746) 7.151 8.697 ( 0.000 -4.043 -8.913) 9.787 8.968 ( 0.000 2.599 0.379) 2.626 9.035 ( 0.000 -4.597 -2.251) 5.118 9.587 ( 0.000 6.338 -0.086) 6.339 9.648 ( 0.000 -0.692 2.115) 2.226 9.728 ( 0.000 2.338 3.199) 3.962 9.805 ( 0.000 -5.094 1.143) 5.220 10.927 ( 0.000 1.073 2.997) 3.183 10.941 ( 0.000 -0.418 2.523) 2.558 11.069 ( 0.000 1.296 2.925) 3.199 11.095 ( 0.000 -0.022 3.619) 3.619 11.134 ( 0.000 2.601 2.307) 3.477 11.166 ( 0.000 0.533 1.506) 1.597 11.177 ( 0.000 -0.193 0.639) 0.667 11.221 ( 0.000 -4.827 2.162) 5.289 11.900 ( 0.000 10.551 -6.234) 12.255 11.996 ( 0.000 3.341 -5.735) 6.637 12.013 ( 0.000 1.468 -12.343) 12.430 12.103 ( 0.000 -9.783 -5.718) 11.332 12.409 ( 0.000 0.543 0.763) 0.937 12.424 ( 0.000 0.365 0.103) 0.380 12.473 ( 0.000 -0.311 3.290) 3.304 12.532 ( 0.000 -5.257 4.802) 7.120 ======================= Grid point 51 (23/60) ======================= q-point: ( 0.25 0.43 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.744 ( 2.838 20.987 8.287) 22.742 1.926 ( 7.466 15.048 8.177) 18.682 2.103 ( -9.583 8.455 9.340) 15.829 2.178 ( -1.063 -15.086 5.875) 16.224 2.269 ( -3.658 -6.687 3.071) 8.217 2.330 ( -1.071 -2.448 3.480) 4.387 2.448 ( -8.655 -3.225 7.969) 12.199 2.640 ( -7.105 -10.484 6.077) 14.048 3.011 ( 5.868 15.000 8.874) 18.390 3.031 ( 5.387 11.348 5.837) 13.851 3.180 ( 2.310 -4.345 -0.575) 4.954 3.243 ( 0.971 -4.217 5.739) 7.188 3.294 ( 0.746 4.260 -0.923) 4.422 3.343 ( 1.535 1.379 -1.447) 2.521 3.394 ( -1.097 3.167 3.513) 4.855 3.521 ( -4.415 -7.602 -1.723) 8.958 3.970 ( 1.303 6.709 -3.716) 7.780 4.016 ( 1.701 2.309 -4.514) 5.348 4.128 ( -2.333 5.499 2.428) 6.448 4.172 ( -6.284 3.617 0.505) 7.268 4.409 ( 5.841 10.974 -7.197) 14.365 4.532 ( 3.999 0.327 -9.739) 10.533 4.670 ( 2.142 3.172 -13.055) 13.605 4.804 ( -5.834 -5.350 -7.847) 11.146 5.002 ( 5.886 6.236 1.605) 8.724 5.147 ( -1.616 -4.151 2.817) 5.271 5.151 ( -3.498 11.672 -1.403) 12.266 5.241 ( 4.117 6.040 0.575) 7.332 5.331 ( -3.917 -2.423 -6.535) 7.995 5.433 ( 4.098 -9.072 0.182) 9.956 5.482 ( -1.068 -4.129 -3.682) 5.635 5.552 ( -5.051 -7.235 -4.909) 10.097 5.742 ( 2.974 4.131 -1.835) 5.411 5.757 ( 7.669 3.260 -2.349) 8.658 5.908 ( -4.603 5.912 0.360) 7.501 6.039 ( -4.767 -7.070 -2.363) 8.848 6.287 ( 1.369 4.133 5.529) 7.038 6.315 ( -2.847 -1.082 -0.480) 3.083 6.413 ( 0.045 0.789 8.014) 8.053 6.525 ( -1.269 -8.669 9.139) 12.660 6.725 ( 8.073 8.964 5.364) 13.202 6.856 ( 7.676 -5.538 2.431) 9.773 7.027 ( -1.693 2.851 -3.528) 4.842 7.091 ( -0.673 -1.781 0.774) 2.055 7.287 ( -1.033 2.683 0.833) 2.993 7.349 ( 0.868 3.498 0.674) 3.667 7.450 ( 1.472 -7.559 5.496) 9.461 7.566 ( 2.611 3.769 -2.845) 5.396 7.628 ( -2.063 -4.725 3.333) 6.139 7.704 ( -1.487 7.468 -0.551) 7.635 7.805 ( 2.275 -10.891 1.443) 11.219 7.881 ( -0.015 -9.009 1.176) 9.086 7.896 ( 2.496 2.064 0.558) 3.287 7.974 ( 1.777 -5.656 -0.307) 5.937 8.128 ( 0.580 0.623 0.242) 0.885 8.180 ( 2.225 -4.121 -2.273) 5.205 8.216 ( -1.726 3.880 -1.696) 4.573 8.247 ( -7.007 -0.405 -3.814) 7.988 8.293 ( -10.690 0.653 -2.084) 10.911 8.390 ( -5.047 -8.167 0.584) 9.618 8.759 ( 7.435 0.556 -4.653) 8.788 8.775 ( 5.519 -1.083 -6.713) 8.758 8.941 ( -2.615 1.978 -1.023) 3.435 8.993 ( -3.974 -3.728 -2.882) 6.164 9.604 ( 1.586 6.688 0.288) 6.880 9.656 ( 0.267 2.549 1.399) 2.920 9.725 ( 0.141 -0.768 3.309) 3.400 9.788 ( -1.613 -5.170 1.324) 5.575 10.948 ( 2.072 1.535 2.873) 3.860 10.974 ( 2.962 -0.923 2.408) 3.927 11.045 ( -1.933 1.800 2.729) 3.798 11.090 ( -1.234 -2.357 3.638) 4.507 11.137 ( 0.430 2.949 1.729) 3.445 11.165 ( 0.387 0.923 1.666) 1.943 11.174 ( -0.522 0.383 1.502) 1.635 11.210 ( -1.080 -3.642 2.190) 4.385 11.905 ( 0.596 10.340 -6.175) 12.058 11.963 ( -1.991 6.461 -6.522) 9.394 12.044 ( 1.723 -2.375 -10.043) 10.463 12.095 ( -0.825 -8.864 -6.481) 11.012 12.419 ( 0.937 0.687 0.876) 1.455 12.434 ( 0.755 0.894 0.552) 1.294 12.472 ( 0.035 -1.511 2.781) 3.165 12.518 ( -1.289 -4.807 4.024) 6.400 ======================= Grid point 52 (24/60) ======================= q-point: (-0.50 0.43 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.873 ( -10.085 15.712 9.212) 20.819 1.873 ( 10.085 15.712 9.212) 20.819 2.139 ( -12.093 8.367 7.236) 16.390 2.139 ( 12.093 8.367 7.236) 16.390 2.195 ( -2.872 -6.577 7.056) 10.065 2.195 ( 2.872 -6.577 7.056) 10.065 2.490 ( -7.423 -16.379 1.272) 18.028 2.490 ( 7.423 -16.379 1.272) 18.028 3.094 ( -0.912 10.487 7.311) 12.817 3.094 ( 0.912 10.487 7.311) 12.817 3.213 ( -2.864 -0.505 -2.689) 3.961 3.213 ( 2.864 -0.505 -2.689) 3.961 3.328 ( -2.994 5.763 5.503) 8.512 3.328 ( 2.994 5.763 5.503) 8.512 3.437 ( -3.933 -6.402 0.986) 7.578 3.437 ( 3.933 -6.402 0.986) 7.578 4.025 ( -3.504 9.294 -1.099) 9.993 4.025 ( 3.504 9.294 -1.099) 9.993 4.087 ( -2.814 1.524 -1.164) 3.405 4.087 ( 2.814 1.524 -1.164) 3.405 4.550 ( -6.515 8.979 -6.205) 12.711 4.550 ( 6.515 8.979 -6.205) 12.711 4.681 ( -4.958 -2.859 -10.759) 12.187 4.681 ( 4.958 -2.859 -10.759) 12.187 5.092 ( -2.929 9.029 -2.369) 9.783 5.092 ( 2.929 9.029 -2.369) 9.783 5.210 ( -6.823 1.647 -2.288) 7.383 5.210 ( 6.823 1.647 -2.288) 7.383 5.384 ( -7.200 -3.367 -2.078) 8.215 5.384 ( 7.200 -3.367 -2.078) 8.215 5.502 ( -1.207 -9.783 -1.409) 9.958 5.502 ( 1.207 -9.783 -1.409) 9.958 5.801 ( -4.050 4.659 -2.369) 6.612 5.801 ( 4.050 4.659 -2.369) 6.612 5.913 ( -7.558 -4.614 -0.572) 8.874 5.913 ( 7.558 -4.614 -0.572) 8.874 6.305 ( -0.898 5.921 4.020) 7.213 6.305 ( 0.898 5.921 4.020) 7.213 6.445 ( -4.259 -5.715 7.283) 10.190 6.445 ( 4.259 -5.715 7.283) 10.190 6.904 ( -8.698 8.521 4.675) 13.043 6.904 ( 8.698 8.521 4.675) 13.043 7.033 ( -6.796 -4.714 2.194) 8.557 7.033 ( 6.796 -4.714 2.194) 8.557 7.325 ( -3.415 4.091 -2.494) 5.884 7.325 ( 3.415 4.091 -2.494) 5.884 7.515 ( -6.000 -13.096 0.254) 14.407 7.515 ( 6.000 -13.096 0.254) 14.407 7.652 ( -3.389 8.934 -0.748) 9.585 7.652 ( 3.389 8.934 -0.748) 9.585 7.850 ( -2.253 -10.054 0.376) 10.310 7.850 ( 2.253 -10.054 0.376) 10.310 8.019 ( -7.593 2.994 -0.034) 8.162 8.019 ( 7.593 2.994 -0.034) 8.162 8.092 ( -7.735 -3.245 -1.212) 8.475 8.092 ( 7.735 -3.245 -1.212) 8.475 8.174 ( -2.048 2.776 0.476) 3.482 8.174 ( 2.048 2.776 0.476) 3.482 8.291 ( -5.227 -8.203 -0.432) 9.736 8.291 ( 5.227 -8.203 -0.432) 9.736 8.867 ( -2.710 1.260 -4.024) 5.013 8.867 ( 2.710 1.260 -4.024) 5.013 8.897 ( -4.374 -1.934 -3.892) 6.166 8.897 ( 4.374 -1.934 -3.892) 6.166 9.640 ( -1.704 6.714 0.872) 6.981 9.640 ( 1.704 6.714 0.872) 6.981 9.749 ( -2.052 -4.903 2.250) 5.772 9.749 ( 2.052 -4.903 2.250) 5.772 10.997 ( -2.446 2.197 2.569) 4.173 10.997 ( 2.446 2.197 2.569) 4.173 11.043 ( -3.144 -2.394 2.741) 4.809 11.043 ( 3.144 -2.394 2.741) 4.809 11.154 ( -1.115 1.879 1.920) 2.908 11.154 ( 1.115 1.879 1.920) 2.908 11.185 ( -1.295 -1.031 2.161) 2.722 11.185 ( 1.295 -1.031 2.161) 2.722 11.927 ( -1.574 9.031 -5.961) 10.935 11.927 ( 1.574 9.031 -5.961) 10.935 12.073 ( -1.308 -6.265 -8.249) 10.441 12.073 ( 1.308 -6.265 -8.249) 10.441 12.437 ( -0.594 1.438 1.128) 1.921 12.437 ( 0.594 1.438 1.128) 1.921 12.488 ( -1.545 -3.850 2.633) 4.914 12.488 ( 1.545 -3.850 2.633) 4.914 ======================= Grid point 70 (25/60) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.250 ( 0.000 0.000 28.592) 28.592 1.301 ( 0.000 0.000 29.778) 29.778 1.977 ( 0.000 0.000 8.014) 8.014 2.420 ( 0.000 0.000 4.941) 4.941 2.432 ( 0.000 0.000 4.407) 4.407 2.480 ( 0.000 0.000 -5.226) 5.226 2.483 ( 0.000 0.000 6.624) 6.624 2.573 ( 0.000 0.000 -7.917) 7.917 2.650 ( 0.000 0.000 25.353) 25.353 2.828 ( 0.000 0.000 22.733) 22.733 3.033 ( 0.000 0.000 0.847) 0.847 3.129 ( 0.000 0.000 -12.198) 12.198 3.218 ( 0.000 0.000 0.936) 0.936 3.353 ( 0.000 0.000 11.974) 11.974 3.434 ( 0.000 0.000 -5.574) 5.574 3.448 ( 0.000 0.000 -9.091) 9.091 3.651 ( 0.000 0.000 5.039) 5.039 3.867 ( 0.000 0.000 2.333) 2.333 3.883 ( 0.000 0.000 -15.692) 15.692 4.115 ( 0.000 0.000 -1.840) 1.840 4.268 ( 0.000 0.000 -0.071) 0.071 4.465 ( 0.000 0.000 -3.030) 3.030 4.714 ( 0.000 0.000 5.447) 5.447 4.769 ( 0.000 0.000 -8.580) 8.580 4.837 ( 0.000 0.000 8.954) 8.954 4.871 ( 0.000 0.000 2.521) 2.521 4.877 ( 0.000 0.000 6.829) 6.829 5.104 ( 0.000 0.000 13.346) 13.346 5.206 ( 0.000 0.000 5.816) 5.816 5.221 ( 0.000 0.000 -8.268) 8.268 5.517 ( 0.000 0.000 13.092) 13.092 5.537 ( 0.000 0.000 4.312) 4.312 5.637 ( 0.000 0.000 -2.944) 2.944 5.793 ( 0.000 0.000 -14.611) 14.611 5.853 ( 0.000 0.000 3.789) 3.789 5.961 ( 0.000 0.000 13.680) 13.680 6.046 ( 0.000 0.000 -11.011) 11.011 6.349 ( 0.000 0.000 6.238) 6.238 6.455 ( 0.000 0.000 -19.467) 19.467 6.646 ( 0.000 0.000 5.221) 5.221 6.795 ( 0.000 0.000 -6.917) 6.917 6.994 ( 0.000 0.000 -5.367) 5.367 7.004 ( 0.000 0.000 -5.060) 5.060 7.214 ( 0.000 0.000 2.314) 2.314 7.315 ( 0.000 0.000 -19.189) 19.189 7.434 ( 0.000 0.000 11.979) 11.979 7.454 ( 0.000 0.000 -2.573) 2.573 7.575 ( 0.000 0.000 -6.692) 6.692 7.600 ( 0.000 0.000 -3.392) 3.392 7.636 ( 0.000 0.000 -5.432) 5.432 7.878 ( 0.000 0.000 -0.145) 0.145 8.004 ( 0.000 0.000 -3.768) 3.768 8.046 ( 0.000 0.000 -15.256) 15.256 8.196 ( 0.000 0.000 2.342) 2.342 8.265 ( 0.000 0.000 1.195) 1.195 8.272 ( 0.000 0.000 -0.421) 0.421 8.433 ( 0.000 0.000 3.806) 3.806 8.470 ( 0.000 0.000 4.858) 4.858 8.500 ( 0.000 0.000 5.281) 5.281 8.575 ( 0.000 0.000 -4.877) 4.877 8.726 ( 0.000 0.000 -2.477) 2.477 8.803 ( 0.000 0.000 -3.469) 3.469 8.970 ( 0.000 0.000 3.018) 3.018 8.981 ( 0.000 0.000 2.847) 2.847 9.397 ( 0.000 0.000 4.683) 4.683 9.545 ( 0.000 0.000 0.103) 0.103 9.736 ( 0.000 0.000 -4.062) 4.062 10.090 ( 0.000 0.000 -5.746) 5.746 10.945 ( 0.000 0.000 1.612) 1.612 11.051 ( 0.000 0.000 5.450) 5.450 11.096 ( 0.000 0.000 4.861) 4.861 11.107 ( 0.000 0.000 4.015) 4.015 11.165 ( 0.000 0.000 6.806) 6.806 11.194 ( 0.000 0.000 -3.511) 3.511 11.198 ( 0.000 0.000 3.189) 3.189 11.242 ( 0.000 0.000 3.144) 3.144 11.418 ( 0.000 0.000 -4.147) 4.147 11.452 ( 0.000 0.000 -2.438) 2.438 11.796 ( 0.000 0.000 -1.924) 1.924 12.244 ( 0.000 0.000 -9.367) 9.367 12.404 ( 0.000 0.000 1.796) 1.796 12.465 ( 0.000 0.000 -1.550) 1.550 12.708 ( 0.000 0.000 4.497) 4.497 13.053 ( 0.000 0.000 -4.282) 4.282 ======================= Grid point 71 (26/60) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.357 ( 10.227 0.000 25.399) 27.381 1.504 ( 18.098 0.000 25.176) 31.006 1.862 ( -10.742 0.000 12.335) 16.357 2.224 ( -13.937 0.000 13.096) 19.125 2.426 ( 2.380 0.000 -1.697) 2.923 2.517 ( 0.243 0.000 -4.367) 4.374 2.630 ( 6.201 0.000 -5.691) 8.416 2.646 ( 8.725 0.000 -0.442) 8.736 2.714 ( 4.344 0.000 9.709) 10.637 2.862 ( 4.884 0.000 33.203) 33.560 2.952 ( -8.353 0.000 -3.178) 8.937 3.145 ( 4.739 0.000 -6.772) 8.266 3.231 ( -0.099 0.000 11.030) 11.031 3.310 ( -2.141 0.000 6.005) 6.375 3.458 ( -4.298 0.000 -4.324) 6.096 3.510 ( 3.421 0.000 -6.213) 7.093 3.676 ( 7.202 0.000 2.373) 7.583 3.755 ( -10.734 0.000 -9.057) 14.044 3.828 ( -5.234 0.000 -11.735) 12.849 4.088 ( 1.577 0.000 4.692) 4.950 4.130 ( -11.244 0.000 -0.662) 11.263 4.527 ( 5.428 0.000 -1.031) 5.525 4.544 ( -15.757 0.000 -2.980) 16.037 4.748 ( -5.117 0.000 7.449) 9.038 4.776 ( -4.322 0.000 1.643) 4.623 4.809 ( -7.600 0.000 3.049) 8.189 4.862 ( 8.794 0.000 5.960) 10.623 5.167 ( 11.914 0.000 9.488) 15.231 5.254 ( -2.910 0.000 -1.381) 3.221 5.458 ( 3.546 0.000 0.605) 3.597 5.465 ( 7.774 0.000 12.183) 14.452 5.638 ( 5.218 0.000 9.437) 10.783 5.700 ( 6.788 0.000 -7.845) 10.374 5.802 ( -4.833 0.000 2.936) 5.655 5.813 ( 1.346 0.000 -12.820) 12.891 5.924 ( -10.351 0.000 -7.403) 12.726 6.004 ( 6.030 0.000 10.342) 11.972 6.309 ( -2.901 0.000 0.990) 3.065 6.542 ( 6.006 0.000 -11.140) 12.656 6.692 ( 4.609 0.000 1.212) 4.765 6.905 ( 3.960 0.000 -9.130) 9.952 6.948 ( 0.680 0.000 -1.272) 1.442 7.023 ( -4.970 0.000 -5.747) 7.598 7.120 ( -5.446 0.000 -9.625) 11.059 7.273 ( 3.328 0.000 4.189) 5.350 7.362 ( -7.073 0.000 -9.456) 11.808 7.443 ( -3.405 0.000 -2.537) 4.246 7.481 ( -3.845 0.000 -0.089) 3.846 7.673 ( 4.348 0.000 -0.412) 4.367 7.742 ( 7.561 0.000 -4.885) 9.002 7.832 ( -3.304 0.000 -3.982) 5.174 7.970 ( -3.411 0.000 -3.779) 5.091 8.017 ( -2.040 0.000 -12.878) 13.039 8.129 ( -7.785 0.000 -1.230) 7.882 8.290 ( 5.688 0.000 2.077) 6.055 8.391 ( 7.456 0.000 -2.984) 8.031 8.474 ( 0.380 0.000 4.849) 4.863 8.492 ( 1.643 0.000 4.000) 4.325 8.495 ( -0.456 0.000 5.154) 5.174 8.619 ( 2.875 0.000 -3.035) 4.180 8.694 ( 3.574 0.000 -3.958) 5.333 8.921 ( 7.741 0.000 -2.781) 8.226 8.972 ( 0.206 0.000 3.002) 3.009 8.980 ( -0.099 0.000 2.889) 2.890 9.294 ( -9.141 0.000 8.361) 12.388 9.416 ( -9.128 0.000 1.147) 9.200 9.853 ( 7.858 0.000 -5.465) 9.571 10.068 ( -2.390 0.000 -6.305) 6.743 10.957 ( 1.191 0.000 1.627) 2.017 11.053 ( -3.532 0.000 2.155) 4.138 11.055 ( 0.217 0.000 5.603) 5.607 11.082 ( -1.540 0.000 6.026) 6.220 11.165 ( 1.201 0.000 4.961) 5.104 11.206 ( 0.418 0.000 4.097) 4.118 11.244 ( 0.236 0.000 3.455) 3.463 11.262 ( 4.849 0.000 -1.856) 5.192 11.365 ( -4.327 0.000 -0.737) 4.390 11.426 ( -2.575 0.000 -2.269) 3.432 11.889 ( 7.800 0.000 -5.738) 9.683 12.183 ( -5.436 0.000 -8.883) 10.414 12.432 ( 2.167 0.000 1.237) 2.495 12.478 ( 0.708 0.000 -0.506) 0.871 12.724 ( 2.142 0.000 3.219) 3.866 12.965 ( -7.692 0.000 -1.909) 7.926 ======================= Grid point 72 (27/60) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.607 ( -14.060 0.000 18.958) 23.603 1.607 ( 14.060 0.000 18.958) 23.603 1.894 ( -19.485 0.000 19.255) 27.394 1.894 ( 19.485 0.000 19.255) 27.394 2.487 ( -2.852 0.000 -4.518) 5.343 2.487 ( 2.852 0.000 -4.518) 5.343 2.748 ( -1.355 0.000 -4.386) 4.590 2.748 ( 1.355 0.000 -4.386) 4.590 2.779 ( -8.524 0.000 -5.024) 9.894 2.779 ( 8.524 0.000 -5.024) 9.894 3.069 ( -13.726 0.000 37.728) 40.147 3.069 ( 13.726 0.000 37.728) 40.147 3.294 ( -9.527 0.000 -3.285) 10.078 3.294 ( 9.527 0.000 -3.285) 10.078 3.406 ( -9.830 0.000 -4.844) 10.959 3.406 ( 9.830 0.000 -4.844) 10.959 3.712 ( -5.416 0.000 -13.977) 14.990 3.712 ( 5.416 0.000 -13.977) 14.990 3.890 ( -12.463 0.000 -0.592) 12.477 3.890 ( 12.463 0.000 -0.592) 12.477 4.242 ( -13.334 0.000 1.655) 13.436 4.242 ( 13.334 0.000 1.655) 13.436 4.651 ( -6.766 0.000 0.774) 6.810 4.651 ( 6.766 0.000 0.774) 6.810 4.712 ( -1.902 0.000 5.475) 5.796 4.712 ( 1.902 0.000 5.475) 5.796 5.083 ( -11.491 0.000 5.664) 12.811 5.083 ( 11.491 0.000 5.664) 12.811 5.402 ( -10.168 0.000 10.123) 14.348 5.402 ( 10.168 0.000 10.123) 14.348 5.641 ( -11.145 0.000 -6.411) 12.857 5.641 ( 11.145 0.000 -6.411) 12.857 5.747 ( -6.054 0.000 6.671) 9.009 5.747 ( 6.054 0.000 6.671) 9.009 5.815 ( -2.835 0.000 -11.540) 11.883 5.815 ( 2.835 0.000 -11.540) 11.883 6.192 ( -9.973 0.000 7.046) 12.211 6.192 ( 9.973 0.000 7.046) 12.211 6.722 ( -14.237 0.000 -8.125) 16.393 6.722 ( 14.237 0.000 -8.125) 16.393 6.805 ( -6.392 0.000 -2.971) 7.049 6.805 ( 6.392 0.000 -2.971) 7.049 7.142 ( -10.969 0.000 -5.011) 12.059 7.142 ( 10.969 0.000 -5.011) 12.059 7.286 ( -11.299 0.000 -8.861) 14.359 7.286 ( 11.299 0.000 -8.861) 14.359 7.396 ( -4.909 0.000 -0.318) 4.920 7.396 ( 4.909 0.000 -0.318) 4.920 7.766 ( -4.004 0.000 0.143) 4.006 7.766 ( 4.004 0.000 0.143) 4.006 7.876 ( -6.001 0.000 -4.112) 7.275 7.876 ( 6.001 0.000 -4.112) 7.275 8.014 ( -2.874 0.000 -7.749) 8.265 8.014 ( 2.874 0.000 -7.749) 8.265 8.400 ( -5.250 0.000 2.147) 5.672 8.400 ( 5.250 0.000 2.147) 5.672 8.484 ( -0.594 0.000 4.935) 4.970 8.484 ( 0.594 0.000 4.935) 4.970 8.567 ( -6.292 0.000 -7.477) 9.772 8.567 ( 6.292 0.000 -7.477) 9.772 8.917 ( -11.606 0.000 1.504) 11.703 8.917 ( 11.606 0.000 1.504) 11.703 8.977 ( -0.226 0.000 2.958) 2.967 8.977 ( 0.226 0.000 2.958) 2.967 9.237 ( -7.206 0.000 5.674) 9.172 9.237 ( 7.206 0.000 5.674) 9.172 9.989 ( -5.625 0.000 -6.527) 8.616 9.989 ( 5.625 0.000 -6.527) 8.616 10.993 ( -2.474 0.000 1.720) 3.013 10.993 ( 2.474 0.000 1.720) 3.013 11.059 ( -0.473 0.000 6.058) 6.076 11.059 ( 0.473 0.000 6.058) 6.076 11.197 ( -1.418 0.000 4.779) 4.985 11.197 ( 1.418 0.000 4.779) 4.985 11.281 ( -3.694 0.000 2.132) 4.265 11.281 ( 3.694 0.000 2.132) 4.265 11.356 ( -4.384 0.000 -1.901) 4.778 11.356 ( 4.384 0.000 -1.901) 4.778 12.049 ( -7.884 0.000 -8.467) 11.570 12.049 ( 7.884 0.000 -8.467) 11.570 12.471 ( -1.470 0.000 0.959) 1.755 12.471 ( 1.470 0.000 0.959) 1.755 12.812 ( -6.804 0.000 0.821) 6.853 12.812 ( 6.804 0.000 0.821) 6.853 ======================= Grid point 75 (28/60) ======================= q-point: ( 0.00 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 87 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.395 ( 0.000 9.613 27.100) 28.755 1.519 ( 0.000 22.951 23.928) 33.156 2.134 ( 0.000 14.074 10.029) 17.282 2.345 ( 0.000 -1.352 8.461) 8.568 2.404 ( 0.000 -2.331 -0.636) 2.417 2.527 ( 0.000 1.852 -2.937) 3.472 2.595 ( 0.000 6.298 2.352) 6.723 2.691 ( 0.000 10.726 3.295) 11.221 2.773 ( 0.000 12.657 0.903) 12.689 2.856 ( 0.000 4.576 34.558) 34.860 2.912 ( 0.000 -8.680 3.982) 9.550 3.252 ( 0.000 11.138 -11.064) 15.700 3.285 ( 0.000 3.315 -4.488) 5.579 3.330 ( 0.000 -6.737 1.111) 6.828 3.387 ( 0.000 4.060 13.900) 14.481 3.499 ( 0.000 2.241 -12.268) 12.471 3.648 ( 0.000 -0.457 1.556) 1.622 3.809 ( 0.000 -5.985 -12.995) 14.307 3.844 ( 0.000 -2.228 6.518) 6.888 4.124 ( 0.000 1.320 -6.330) 6.466 4.206 ( 0.000 -5.220 -0.985) 5.312 4.440 ( 0.000 -3.127 -7.764) 8.370 4.699 ( 0.000 -5.661 2.909) 6.364 4.820 ( 0.000 3.439 -0.624) 3.495 4.842 ( 0.000 4.330 1.624) 4.625 4.881 ( 0.000 3.312 4.685) 5.737 4.956 ( 0.000 6.175 3.156) 6.934 5.191 ( 0.000 -1.155 -6.795) 6.892 5.201 ( 0.000 9.244 10.370) 13.892 5.241 ( 0.000 1.112 4.283) 4.425 5.543 ( 0.000 -0.255 -2.213) 2.227 5.567 ( 0.000 -1.977 2.264) 3.006 5.583 ( 0.000 5.311 10.195) 11.496 5.879 ( 0.000 6.417 -11.741) 13.380 5.919 ( 0.000 -0.362 9.745) 9.752 6.008 ( 0.000 11.838 7.084) 13.796 6.173 ( 0.000 7.427 -5.918) 9.496 6.208 ( 0.000 -9.990 3.064) 10.449 6.412 ( 0.000 -3.293 -16.336) 16.665 6.679 ( 0.000 -0.903 9.925) 9.966 6.809 ( 0.000 -0.206 -8.432) 8.435 6.928 ( 0.000 -0.508 -10.246) 10.259 7.005 ( 0.000 0.548 -3.162) 3.209 7.094 ( 0.000 -13.663 -10.089) 16.984 7.321 ( 0.000 -3.330 -0.910) 3.452 7.400 ( 0.000 1.608 -3.254) 3.630 7.426 ( 0.000 -0.466 11.564) 11.573 7.560 ( 0.000 0.956 -2.596) 2.767 7.582 ( 0.000 -2.329 -1.485) 2.762 7.726 ( 0.000 3.541 -8.904) 9.582 7.889 ( 0.000 -0.011 -4.298) 4.298 7.995 ( 0.000 -2.146 -6.135) 6.500 8.033 ( 0.000 1.641 -9.888) 10.023 8.175 ( 0.000 -3.263 4.277) 5.380 8.229 ( 0.000 -3.859 1.959) 4.328 8.241 ( 0.000 -1.698 -1.673) 2.384 8.388 ( 0.000 -4.525 3.059) 5.462 8.458 ( 0.000 -4.751 5.029) 6.918 8.483 ( 0.000 0.588 4.851) 4.886 8.561 ( 0.000 -1.205 -5.508) 5.638 8.628 ( 0.000 -8.509 -1.013) 8.569 8.778 ( 0.000 -1.944 -1.384) 2.386 8.991 ( 0.000 0.622 3.791) 3.841 9.095 ( 0.000 10.642 -0.239) 10.645 9.324 ( 0.000 -7.109 5.265) 8.846 9.571 ( 0.000 2.369 -1.855) 3.009 9.724 ( 0.000 -0.861 -4.817) 4.893 10.007 ( 0.000 -6.917 -4.761) 8.397 10.971 ( 0.000 2.139 2.769) 3.499 11.028 ( 0.000 -1.357 4.551) 4.749 11.079 ( 0.000 0.162 7.534) 7.535 11.132 ( 0.000 1.984 3.236) 3.796 11.160 ( 0.000 -2.345 2.773) 3.632 11.228 ( 0.000 -0.440 3.498) 3.526 11.283 ( 0.000 5.733 4.143) 7.073 11.290 ( 0.000 6.343 -1.452) 6.507 11.430 ( 0.000 4.322 -8.114) 9.194 11.488 ( 0.000 2.740 -2.667) 3.823 11.798 ( 0.000 0.808 -2.687) 2.806 12.203 ( 0.000 -4.141 -9.851) 10.686 12.402 ( 0.000 -0.084 1.485) 1.488 12.451 ( 0.000 -1.236 -0.932) 1.548 12.674 ( 0.000 -3.350 4.076) 5.276 12.951 ( 0.000 -9.347 -1.570) 9.478 ======================= Grid point 76 (29/60) ======================= q-point: ( 0.25 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.476 ( 9.063 9.504 25.134) 28.358 1.675 ( 13.085 16.853 21.142) 30.037 2.002 ( -11.307 11.794 14.234) 21.670 2.239 ( -10.198 3.050 10.571) 15.002 2.469 ( 5.138 -2.890 2.445) 6.382 2.520 ( 1.024 5.518 -3.996) 6.890 2.664 ( 3.804 3.103 -3.480) 6.017 2.757 ( 3.672 6.154 -4.916) 8.690 2.770 ( -0.484 8.331 -4.246) 9.364 2.871 ( -0.589 -3.778 12.062) 12.654 2.929 ( 5.423 4.967 32.149) 32.979 3.173 ( -3.464 5.909 -2.341) 7.239 3.288 ( -0.126 -1.070 1.741) 2.048 3.357 ( -1.125 -1.899 0.903) 2.384 3.362 ( -0.958 4.401 4.933) 6.680 3.543 ( 0.988 2.378 -7.352) 7.790 3.686 ( 4.526 0.634 -1.508) 4.812 3.773 ( -3.322 -4.813 -8.313) 10.164 3.824 ( -3.287 4.220 -5.915) 7.975 4.065 ( -4.129 -1.092 5.470) 6.940 4.121 ( -3.265 -0.617 -4.221) 5.372 4.459 ( 1.125 -4.782 -5.225) 7.172 4.594 ( -14.923 3.949 -4.382) 16.047 4.632 ( -5.851 -5.584 2.282) 8.404 4.809 ( -1.605 3.690 7.127) 8.185 4.902 ( -3.962 6.173 2.556) 7.767 5.048 ( 8.074 10.795 -0.512) 13.490 5.133 ( 7.342 -0.548 10.152) 12.541 5.296 ( 4.433 1.001 -4.765) 6.585 5.455 ( -0.748 1.639 4.305) 4.667 5.473 ( 2.848 2.478 8.614) 9.405 5.587 ( 2.583 -7.503 -8.091) 11.333 5.692 ( 6.519 5.335 9.400) 12.623 5.844 ( 0.515 1.500 -3.673) 4.000 5.941 ( -3.759 11.250 5.238) 12.966 5.991 ( 0.899 1.990 -2.070) 3.009 6.082 ( -4.591 7.670 -1.717) 9.103 6.189 ( -1.101 -8.448 -1.163) 8.598 6.518 ( 7.439 -1.847 -8.621) 11.535 6.699 ( 3.347 -2.688 5.312) 6.830 6.858 ( -5.527 -4.043 -5.629) 8.865 6.927 ( 5.024 0.032 -6.108) 7.909 7.012 ( 5.666 -4.228 -12.910) 14.719 7.100 ( -2.510 1.789 -5.428) 6.242 7.252 ( -10.924 -3.828 5.699) 12.903 7.351 ( -1.387 -4.856 -5.192) 7.242 7.387 ( 0.480 4.737 1.270) 4.928 7.546 ( -0.597 0.288 2.079) 2.182 7.657 ( 3.540 -0.103 -4.730) 5.909 7.735 ( 3.769 -0.220 -3.733) 5.309 7.869 ( -2.760 2.381 -5.287) 6.421 7.936 ( -4.513 -2.402 -4.844) 7.043 8.000 ( -1.864 -1.297 -11.512) 11.734 8.099 ( -6.962 -2.953 -0.456) 7.576 8.274 ( 4.086 -2.102 2.239) 5.111 8.336 ( 5.709 -5.294 -1.903) 8.015 8.422 ( -0.066 -5.643 4.904) 7.476 8.439 ( 0.346 -4.672 4.314) 6.369 8.495 ( 0.843 -2.041 5.700) 6.113 8.583 ( -0.630 -3.799 -5.619) 6.812 8.655 ( 7.728 -1.683 -2.382) 8.260 8.856 ( 5.430 -3.184 0.607) 6.323 8.976 ( -1.244 -0.594 4.520) 4.725 9.131 ( 2.879 11.366 -1.413) 11.810 9.239 ( -7.087 -6.019 7.638) 12.033 9.459 ( -8.356 4.462 -0.231) 9.476 9.812 ( 5.987 -3.393 -5.964) 9.106 9.984 ( -2.286 -6.942 -5.586) 9.199 10.985 ( 1.364 2.055 2.509) 3.518 11.035 ( 0.259 -0.896 3.868) 3.979 11.080 ( 0.179 1.494 6.920) 7.081 11.123 ( -1.620 2.813 3.174) 4.540 11.164 ( 1.090 -0.572 3.860) 4.051 11.211 ( -0.026 0.216 2.819) 2.827 11.241 ( -1.946 2.407 3.888) 4.970 11.333 ( -2.709 -1.759 0.579) 3.282 11.378 ( 1.722 9.224 -3.646) 10.067 11.501 ( -1.014 6.362 -3.653) 7.406 11.876 ( 6.842 -0.995 -6.225) 9.304 12.147 ( -5.082 -3.581 -9.437) 11.301 12.426 ( 1.913 -0.465 1.098) 2.254 12.464 ( 0.767 -1.260 -0.171) 1.486 12.686 ( 1.742 -3.654 3.042) 5.064 12.883 ( -6.022 -7.635 -0.375) 9.731 ======================= Grid point 77 (30/60) ======================= q-point: (-0.50 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.718 ( -13.660 9.120 19.784) 25.713 1.718 ( 13.660 9.120 19.784) 25.713 1.985 ( -14.389 9.326 17.319) 24.371 1.985 ( 14.389 9.326 17.319) 24.371 2.537 ( -0.751 1.898 -3.914) 4.414 2.537 ( 0.751 1.898 -3.914) 4.414 2.730 ( -2.998 1.120 -3.039) 4.414 2.730 ( 2.998 1.120 -3.039) 4.414 2.816 ( -2.864 2.437 -3.268) 4.982 2.816 ( 2.864 2.437 -3.268) 4.982 3.110 ( -8.153 4.377 25.428) 27.059 3.110 ( 8.153 4.377 25.428) 27.059 3.269 ( -3.652 -0.737 1.842) 4.156 3.269 ( 3.652 -0.737 1.842) 4.156 3.465 ( -8.952 6.005 -1.421) 10.873 3.465 ( 8.952 6.005 -1.421) 10.873 3.695 ( -2.911 -1.808 -10.915) 11.441 3.695 ( 2.911 -1.808 -10.915) 11.441 3.918 ( -9.277 1.622 -1.545) 9.544 3.918 ( 9.277 1.622 -1.545) 9.544 4.266 ( -14.544 3.044 -1.566) 14.942 4.266 ( 14.544 3.044 -1.566) 14.942 4.528 ( -4.332 -5.714 -0.274) 7.176 4.528 ( 4.332 -5.714 -0.274) 7.176 4.825 ( -3.285 5.832 4.363) 7.990 4.825 ( 3.285 5.832 4.363) 7.990 5.203 ( -7.447 9.382 5.566) 13.208 5.203 ( 7.447 9.382 5.566) 13.208 5.368 ( -9.983 -2.390 4.704) 11.292 5.368 ( 9.983 -2.390 4.704) 11.292 5.552 ( -6.600 -5.435 -7.124) 11.128 5.552 ( 6.600 -5.435 -7.124) 11.128 5.820 ( -6.400 6.977 9.115) 13.143 5.820 ( 6.400 6.977 9.115) 13.143 5.920 ( -3.788 4.776 -7.170) 9.411 5.920 ( 3.788 4.776 -7.170) 9.411 6.145 ( -4.684 -2.290 1.846) 5.531 6.145 ( 4.684 -2.290 1.846) 5.531 6.655 ( -8.543 -4.369 -4.300) 10.515 6.655 ( 8.543 -4.369 -4.300) 10.515 6.891 ( -11.281 4.743 0.891) 12.270 6.891 ( 11.281 4.743 0.891) 12.270 7.075 ( -4.715 -7.874 -9.611) 13.290 7.075 ( 4.715 -7.874 -9.611) 13.290 7.217 ( -8.231 0.972 -4.054) 9.227 7.217 ( 8.231 0.972 -4.054) 9.227 7.480 ( -5.383 2.627 -0.091) 5.990 7.480 ( 5.383 2.627 -0.091) 5.990 7.766 ( -5.011 -0.263 -1.664) 5.287 7.766 ( 5.011 -0.263 -1.664) 5.287 7.840 ( -4.039 -2.181 -4.817) 6.654 7.840 ( 4.039 -2.181 -4.817) 6.654 7.997 ( -2.349 -1.560 -6.612) 7.188 7.997 ( 2.349 -1.560 -6.612) 7.188 8.352 ( -3.590 -5.032 3.169) 6.946 8.352 ( 3.590 -5.032 3.169) 6.946 8.438 ( -1.336 -5.601 3.747) 6.870 8.438 ( 1.336 -5.601 3.747) 6.870 8.529 ( -3.855 -2.807 -5.933) 7.612 8.529 ( 3.855 -2.807 -5.933) 7.612 8.862 ( -7.635 -2.171 2.046) 8.197 8.862 ( 7.635 -2.171 2.046) 8.197 9.019 ( -8.097 -1.314 5.144) 9.682 9.019 ( 8.097 -1.314 5.144) 9.682 9.289 ( -8.335 6.619 1.778) 10.791 9.289 ( 8.335 6.619 1.778) 10.791 9.918 ( -4.507 -6.012 -6.466) 9.913 9.918 ( 4.507 -6.012 -6.466) 9.913 11.019 ( -1.767 1.040 2.385) 3.145 11.019 ( 1.767 1.040 2.385) 3.145 11.091 ( -1.072 3.298 5.500) 6.502 11.091 ( 1.072 3.298 5.500) 6.502 11.199 ( -2.154 0.605 4.162) 4.726 11.199 ( 2.154 0.605 4.162) 4.726 11.252 ( -3.711 -1.548 2.124) 4.548 11.252 ( 3.711 -1.548 2.124) 4.548 11.450 ( -3.704 7.943 -2.644) 9.154 11.450 ( 3.704 7.943 -2.644) 9.154 12.022 ( -7.372 -2.643 -8.923) 11.872 12.022 ( 7.372 -2.643 -8.923) 11.872 12.460 ( -1.216 -0.948 0.917) 1.794 12.460 ( 1.216 -0.948 0.917) 1.794 12.759 ( -5.621 -5.036 1.193) 7.640 12.759 ( 5.621 -5.036 1.193) 7.640 ======================= Grid point 80 (31/60) ======================= q-point: ( 0.00 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 87 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.649 ( 0.000 15.951 21.408) 26.697 1.937 ( 0.000 17.517 21.450) 27.694 2.344 ( 0.000 2.307 9.280) 9.563 2.355 ( 0.000 1.507 7.258) 7.413 2.440 ( 0.000 7.692 4.394) 8.859 2.512 ( 0.000 -3.370 0.733) 3.448 2.712 ( 0.000 0.803 3.158) 3.259 2.795 ( 0.000 3.878 6.909) 7.923 2.843 ( 0.000 2.295 -7.454) 7.799 2.957 ( 0.000 9.338 6.879) 11.598 3.157 ( 0.000 19.198 22.743) 29.763 3.240 ( 0.000 0.428 10.331) 10.340 3.311 ( 0.000 0.698 -4.902) 4.952 3.416 ( 0.000 0.587 8.485) 8.505 3.508 ( 0.000 -5.184 -1.888) 5.517 3.541 ( 0.000 11.270 -5.827) 12.688 3.663 ( 0.000 6.448 -5.819) 8.686 3.733 ( 0.000 0.662 -9.651) 9.674 3.863 ( 0.000 7.158 -0.322) 7.166 4.111 ( 0.000 -3.708 -4.089) 5.520 4.152 ( 0.000 0.918 -11.308) 11.346 4.346 ( 0.000 -6.562 -14.481) 15.898 4.484 ( 0.000 -13.707 -2.440) 13.922 4.936 ( 0.000 9.188 3.987) 10.016 4.974 ( 0.000 8.432 -3.060) 8.970 4.980 ( 0.000 0.364 2.575) 2.600 5.082 ( 0.000 6.595 2.873) 7.194 5.115 ( 0.000 -2.455 -5.340) 5.877 5.277 ( 0.000 0.817 -1.910) 2.078 5.413 ( 0.000 10.942 7.079) 13.033 5.425 ( 0.000 -6.163 -2.466) 6.638 5.633 ( 0.000 -0.894 4.677) 4.762 5.714 ( 0.000 9.718 7.404) 12.217 5.868 ( 0.000 -13.540 5.449) 14.595 5.937 ( 0.000 3.776 7.987) 8.835 5.996 ( 0.000 -3.844 -7.875) 8.763 6.228 ( 0.000 3.401 -4.153) 5.368 6.298 ( 0.000 1.641 -9.186) 9.332 6.465 ( 0.000 14.779 1.094) 14.819 6.638 ( 0.000 -1.115 8.277) 8.352 6.718 ( 0.000 -9.103 -6.930) 11.441 6.867 ( 0.000 -4.787 -7.039) 8.512 6.984 ( 0.000 -1.718 -0.515) 1.794 7.052 ( 0.000 3.891 -1.458) 4.155 7.240 ( 0.000 4.486 -2.437) 5.106 7.413 ( 0.000 -2.032 7.368) 7.643 7.477 ( 0.000 1.213 -1.180) 1.692 7.520 ( 0.000 -2.499 3.458) 4.267 7.604 ( 0.000 4.714 -0.575) 4.749 7.745 ( 0.000 -1.125 -8.159) 8.236 7.884 ( 0.000 -0.067 -10.482) 10.482 7.909 ( 0.000 -5.561 -7.667) 9.471 8.060 ( 0.000 -7.681 5.375) 9.375 8.090 ( 0.000 -1.565 -6.182) 6.377 8.130 ( 0.000 -5.113 7.595) 9.155 8.232 ( 0.000 0.039 -1.925) 1.925 8.276 ( 0.000 -5.208 4.048) 6.596 8.311 ( 0.000 -10.285 2.405) 10.562 8.416 ( 0.000 -6.147 2.889) 6.792 8.530 ( 0.000 -0.598 -1.835) 1.930 8.539 ( 0.000 -1.007 -5.603) 5.693 8.712 ( 0.000 -5.619 1.297) 5.766 9.001 ( 0.000 0.592 4.365) 4.405 9.156 ( 0.000 -7.496 5.763) 9.455 9.327 ( 0.000 11.254 -4.359) 12.068 9.616 ( 0.000 1.767 -3.977) 4.352 9.716 ( 0.000 0.192 -4.920) 4.923 9.875 ( 0.000 -6.307 -4.549) 7.777 11.012 ( 0.000 1.789 5.088) 5.394 11.016 ( 0.000 0.122 4.576) 4.577 11.097 ( 0.000 1.935 4.157) 4.585 11.123 ( 0.000 -0.994 2.666) 2.846 11.184 ( 0.000 2.973 4.876) 5.711 11.230 ( 0.000 0.446 4.603) 4.625 11.270 ( 0.000 -3.801 2.564) 4.585 11.353 ( 0.000 -1.551 2.311) 2.784 11.573 ( 0.000 7.233 -6.574) 9.774 11.620 ( 0.000 11.025 -9.956) 14.856 11.840 ( 0.000 3.078 -3.961) 5.016 12.093 ( 0.000 -6.965 -9.956) 12.151 12.406 ( 0.000 0.725 0.739) 1.035 12.428 ( 0.000 -0.940 -0.038) 0.941 12.593 ( 0.000 -4.535 3.067) 5.475 12.754 ( 0.000 -9.963 1.013) 10.014 ======================= Grid point 81 (32/60) ======================= q-point: ( 0.25 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.704 ( 6.387 13.980 20.401) 25.543 1.997 ( 4.467 13.585 19.141) 23.894 2.208 ( -9.636 9.106 15.486) 20.386 2.351 ( -6.176 5.142 5.267) 9.609 2.415 ( 2.063 -0.505 6.404) 6.747 2.522 ( -0.112 -5.837 0.738) 5.884 2.712 ( -0.739 -5.026 2.382) 5.610 2.780 ( -3.442 2.016 1.772) 4.365 2.844 ( 3.140 5.093 -3.433) 6.898 2.988 ( 1.155 9.386 -4.486) 10.467 3.149 ( 0.109 12.133 22.432) 25.504 3.249 ( 1.541 4.593 7.973) 9.330 3.301 ( -3.428 1.332 7.849) 8.668 3.363 ( 0.314 3.415 2.191) 4.070 3.514 ( 2.099 7.670 -2.685) 8.393 3.610 ( 2.200 0.473 -2.836) 3.620 3.693 ( 0.238 3.605 -7.762) 8.562 3.725 ( 1.071 4.819 -1.324) 5.111 3.902 ( 1.627 5.953 -6.105) 8.681 4.039 ( -5.477 -1.102 -2.988) 6.336 4.158 ( 3.464 3.098 -6.434) 7.937 4.363 ( 1.657 -4.924 -11.809) 12.901 4.485 ( -1.041 -9.554 -4.276) 10.519 4.684 ( -16.170 2.699 -8.961) 18.683 4.924 ( -1.110 8.587 9.724) 13.020 5.032 ( -3.269 8.050 0.958) 8.741 5.120 ( 6.935 3.171 3.022) 8.203 5.226 ( 4.576 0.993 1.877) 5.044 5.292 ( 6.606 1.171 -4.139) 7.883 5.427 ( -1.233 -6.188 -2.112) 6.654 5.488 ( -0.675 0.917 2.987) 3.196 5.618 ( -1.489 6.049 2.797) 6.828 5.751 ( 1.935 -0.934 1.776) 2.788 5.824 ( 2.997 -7.866 5.987) 10.330 5.944 ( -1.057 0.876 2.996) 3.296 6.034 ( 2.133 -2.656 -2.860) 4.447 6.174 ( -4.252 5.721 -4.842) 8.617 6.268 ( -2.385 7.485 -0.731) 7.889 6.498 ( 3.649 2.165 -0.068) 4.244 6.674 ( 2.378 3.651 4.320) 6.136 6.762 ( 0.803 -5.482 -0.973) 5.625 6.882 ( 3.052 -4.432 -8.748) 10.270 6.949 ( 1.440 -1.092 -5.762) 6.038 7.157 ( 5.505 1.507 -0.626) 5.741 7.262 ( -7.651 3.454 4.142) 9.361 7.286 ( -1.295 2.862 0.568) 3.192 7.453 ( 0.175 -1.486 0.692) 1.648 7.511 ( -0.463 0.361 0.166) 0.610 7.669 ( 1.496 0.707 -2.595) 3.078 7.733 ( 1.182 -0.604 -5.687) 5.839 7.866 ( -3.451 -3.456 -6.763) 8.343 7.902 ( 0.516 -0.573 -5.882) 5.932 7.995 ( -5.514 -2.836 -2.815) 6.810 8.034 ( -3.151 -0.840 -1.063) 3.430 8.205 ( 4.322 -5.461 1.126) 7.055 8.216 ( -0.100 -6.037 -0.443) 6.054 8.270 ( -3.325 -8.569 2.915) 9.643 8.319 ( 0.500 -6.696 3.175) 7.428 8.381 ( 1.461 -8.434 6.325) 10.643 8.509 ( -2.274 -4.613 -4.699) 6.967 8.648 ( 9.054 0.518 -2.199) 9.332 8.792 ( 6.229 -3.914 2.324) 7.715 8.964 ( -3.580 -0.431 4.547) 5.804 9.091 ( -6.686 -7.365 5.599) 11.415 9.361 ( 3.570 11.399 -3.559) 12.463 9.559 ( -4.657 5.128 -2.673) 7.425 9.754 ( 2.752 -2.409 -5.881) 6.926 9.853 ( -1.948 -6.166 -5.478) 8.475 11.017 ( 0.785 1.048 4.344) 4.537 11.036 ( 0.966 1.257 3.846) 4.160 11.102 ( 0.861 0.221 4.779) 4.861 11.136 ( 1.047 0.598 2.964) 3.200 11.192 ( 0.258 2.250 4.475) 5.015 11.217 ( -0.248 0.401 4.624) 4.648 11.252 ( -1.807 -2.117 3.127) 4.187 11.316 ( -3.262 -0.537 2.355) 4.058 11.574 ( 1.581 9.877 -5.601) 11.464 11.651 ( 0.612 8.737 -7.387) 11.458 11.868 ( 3.283 0.356 -6.739) 7.505 12.053 ( -3.787 -5.966 -9.908) 12.170 12.422 ( 1.276 0.208 0.656) 1.450 12.441 ( 0.934 -0.765 0.381) 1.266 12.598 ( 0.878 -5.008 2.463) 5.649 12.716 ( -3.451 -8.729 1.139) 9.455 ======================= Grid point 82 (33/60) ======================= q-point: (-0.50 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.902 ( -12.416 10.031 17.265) 23.513 1.902 ( 12.416 10.031 17.265) 23.513 2.196 ( -7.790 10.689 16.227) 20.934 2.196 ( 7.790 10.689 16.227) 20.934 2.482 ( -3.696 -6.107 0.490) 7.155 2.482 ( 3.696 -6.107 0.490) 7.155 2.713 ( -1.782 -4.992 1.441) 5.492 2.713 ( 1.782 -4.992 1.441) 5.492 2.942 ( -5.072 9.584 -5.209) 12.030 2.942 ( 5.072 9.584 -5.209) 12.030 3.195 ( -4.113 2.914 11.928) 12.949 3.195 ( 4.113 2.914 11.928) 12.949 3.336 ( -3.601 7.645 6.217) 10.491 3.336 ( 3.601 7.645 6.217) 10.491 3.626 ( -4.438 -1.067 0.799) 4.634 3.626 ( 4.438 -1.067 0.799) 4.634 3.668 ( -3.683 11.552 -3.953) 12.753 3.668 ( 3.683 11.552 -3.953) 12.753 3.947 ( -4.561 2.187 -5.068) 7.160 3.947 ( 4.561 2.187 -5.068) 7.160 4.344 ( -12.501 3.334 -6.939) 14.681 4.344 ( 12.501 3.334 -6.939) 14.681 4.442 ( -2.649 -4.033 -7.339) 8.783 4.442 ( 2.649 -4.033 -7.339) 8.783 4.953 ( -3.725 8.453 4.661) 10.347 4.953 ( 3.725 8.453 4.661) 10.347 5.278 ( -7.893 -1.341 8.222) 11.476 5.278 ( 7.893 -1.341 8.222) 11.476 5.357 ( -6.129 -0.312 -4.582) 7.659 5.357 ( 6.129 -0.312 -4.582) 7.659 5.516 ( -5.193 0.601 -3.727) 6.420 5.516 ( 5.193 0.601 -3.727) 6.420 5.833 ( -4.414 -5.129 2.322) 7.154 5.833 ( 4.414 -5.129 2.322) 7.154 5.985 ( -5.618 0.665 1.315) 5.808 5.985 ( 5.618 0.665 1.315) 5.808 6.199 ( -4.184 7.360 -0.673) 8.493 6.199 ( 4.184 7.360 -0.673) 8.493 6.592 ( -6.277 -0.675 0.542) 6.337 6.592 ( 6.277 -0.675 0.542) 6.337 6.885 ( -6.920 -4.255 -2.107) 8.392 6.885 ( 6.920 -4.255 -2.107) 8.392 7.031 ( -7.920 4.522 -1.445) 9.234 7.031 ( 7.920 4.522 -1.445) 9.234 7.276 ( -3.659 2.631 -3.258) 5.562 7.276 ( 3.659 2.631 -3.258) 5.562 7.482 ( -2.579 -0.021 1.341) 2.907 7.482 ( 2.579 -0.021 1.341) 2.907 7.719 ( -4.301 -4.510 -4.383) 7.619 7.719 ( 4.301 -4.510 -4.383) 7.619 7.846 ( -3.920 1.324 -3.621) 5.498 7.846 ( 3.920 1.324 -3.621) 5.498 7.974 ( -2.503 -0.003 -4.752) 5.371 7.974 ( 2.503 -0.003 -4.752) 5.371 8.217 ( -1.302 -8.251 4.307) 9.399 8.217 ( 1.302 -8.251 4.307) 9.399 8.294 ( -2.746 -7.783 1.119) 8.329 8.294 ( 2.746 -7.783 1.119) 8.329 8.445 ( -3.867 -6.965 -1.727) 8.151 8.445 ( 3.867 -6.965 -1.727) 8.151 8.839 ( -7.935 -0.506 1.914) 8.178 8.839 ( 7.935 -0.506 1.914) 8.178 8.935 ( -6.889 -5.261 5.175) 10.095 8.935 ( 6.889 -5.261 5.175) 10.095 9.455 ( -5.553 9.116 -2.304) 10.920 9.455 ( 5.553 9.116 -2.304) 10.920 9.807 ( -2.606 -5.015 -6.390) 8.531 9.807 ( 2.606 -5.015 -6.390) 8.531 11.035 ( -0.816 1.147 3.529) 3.799 11.035 ( 0.816 1.147 3.529) 3.799 11.134 ( -1.665 0.544 4.180) 4.532 11.134 ( 1.665 0.544 4.180) 4.532 11.204 ( -1.986 -0.262 3.995) 4.469 11.204 ( 1.986 -0.262 3.995) 4.469 11.252 ( -2.718 1.256 3.600) 4.683 11.252 ( 2.718 1.256 3.600) 4.683 11.624 ( -2.743 9.337 -5.103) 10.988 11.624 ( 2.743 9.337 -5.103) 10.988 11.959 ( -5.296 -3.600 -9.557) 11.504 11.959 ( 5.296 -3.600 -9.557) 11.504 12.445 ( -0.730 -0.356 0.802) 1.141 12.445 ( 0.730 -0.356 0.802) 1.141 12.642 ( -3.507 -6.545 1.466) 7.569 12.642 ( 3.507 -6.545 1.466) 7.569 ======================= Grid point 85 (34/60) ======================= q-point: ( 0.00 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 87 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.967 ( 0.000 15.757 15.614) 22.183 2.144 ( 0.000 2.053 16.907) 17.031 2.343 ( 0.000 -1.287 8.878) 8.970 2.343 ( 0.000 -3.507 9.344) 9.981 2.453 ( 0.000 0.640 9.812) 9.832 2.501 ( 0.000 -2.001 11.940) 12.106 2.689 ( 0.000 2.636 1.620) 3.094 2.787 ( 0.000 -5.865 -5.757) 8.219 3.040 ( 0.000 15.086 7.186) 16.710 3.135 ( 0.000 8.331 -4.212) 9.335 3.271 ( 0.000 -5.117 -7.750) 9.287 3.305 ( 0.000 -0.998 13.598) 13.635 3.323 ( 0.000 -5.756 5.843) 8.202 3.392 ( 0.000 -2.237 8.739) 9.021 3.469 ( 0.000 11.424 11.704) 16.355 3.606 ( 0.000 -2.649 4.475) 5.200 3.842 ( 0.000 7.303 -6.781) 9.966 3.858 ( 0.000 6.357 -8.655) 10.739 4.077 ( 0.000 4.089 -7.040) 8.141 4.117 ( 0.000 4.982 -12.126) 13.110 4.172 ( 0.000 -9.527 -16.282) 18.865 4.256 ( 0.000 20.539 -9.434) 22.602 4.264 ( 0.000 -9.254 -9.677) 13.390 4.726 ( 0.000 -21.927 -3.221) 22.162 5.097 ( 0.000 6.402 -12.631) 14.161 5.171 ( 0.000 0.087 -0.848) 0.853 5.199 ( 0.000 11.288 7.042) 13.305 5.206 ( 0.000 9.663 7.611) 12.301 5.286 ( 0.000 2.934 -9.617) 10.055 5.323 ( 0.000 -4.170 -0.439) 4.193 5.444 ( 0.000 -6.769 -0.796) 6.816 5.536 ( 0.000 -17.719 12.204) 21.515 5.721 ( 0.000 9.242 6.585) 11.348 5.821 ( 0.000 -0.158 3.230) 3.234 5.989 ( 0.000 2.226 -0.749) 2.349 6.004 ( 0.000 1.587 3.094) 3.477 6.245 ( 0.000 1.210 -4.062) 4.239 6.271 ( 0.000 -1.893 -7.771) 7.998 6.535 ( 0.000 -6.566 -2.853) 7.159 6.566 ( 0.000 -8.073 4.679) 9.331 6.817 ( 0.000 16.187 6.393) 17.403 6.878 ( 0.000 9.427 -5.139) 10.736 6.989 ( 0.000 -1.362 8.826) 8.930 7.067 ( 0.000 -5.604 -1.018) 5.696 7.366 ( 0.000 0.800 0.914) 1.214 7.398 ( 0.000 3.409 -3.026) 4.558 7.494 ( 0.000 5.200 -0.639) 5.239 7.534 ( 0.000 2.656 6.261) 6.801 7.700 ( 0.000 -2.247 -3.150) 3.869 7.733 ( 0.000 8.393 2.588) 8.782 7.777 ( 0.000 -8.587 -2.899) 9.063 7.876 ( 0.000 -1.231 -6.940) 7.049 7.925 ( 0.000 -4.960 1.872) 5.301 7.954 ( 0.000 -11.296 5.181) 12.428 8.012 ( 0.000 -1.374 -6.478) 6.622 8.098 ( 0.000 -9.687 -2.127) 9.917 8.228 ( 0.000 -1.118 3.651) 3.818 8.228 ( 0.000 -0.558 -1.392) 1.499 8.425 ( 0.000 5.937 0.485) 5.957 8.525 ( 0.000 -0.443 -5.154) 5.173 8.525 ( 0.000 -0.190 -2.914) 2.921 8.569 ( 0.000 -8.179 3.465) 8.883 9.017 ( 0.000 1.151 3.927) 4.092 9.054 ( 0.000 -3.107 3.989) 5.057 9.519 ( 0.000 8.093 -5.783) 9.946 9.620 ( 0.000 -2.044 -5.385) 5.760 9.729 ( 0.000 1.142 -4.118) 4.274 9.773 ( 0.000 -3.920 -4.174) 5.726 11.025 ( 0.000 0.532 4.978) 5.006 11.030 ( 0.000 0.129 5.784) 5.786 11.132 ( 0.000 1.925 2.704) 3.319 11.163 ( 0.000 4.795 2.450) 5.384 11.191 ( 0.000 -3.943 2.353) 4.591 11.228 ( 0.000 1.417 5.396) 5.579 11.238 ( 0.000 0.146 5.001) 5.003 11.269 ( 0.000 -5.649 2.814) 6.311 11.729 ( 0.000 7.560 -8.645) 11.484 11.777 ( 0.000 4.128 -9.288) 10.164 11.889 ( 0.000 1.661 -5.127) 5.390 11.955 ( 0.000 -6.497 -8.133) 10.410 12.422 ( 0.000 0.395 0.369) 0.541 12.427 ( 0.000 0.756 0.165) 0.774 12.529 ( 0.000 -0.776 2.054) 2.196 12.592 ( 0.000 -6.481 1.324) 6.615 ======================= Grid point 86 (35/60) ======================= q-point: ( 0.25 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.988 ( 2.988 14.498 14.425) 20.669 2.161 ( 1.545 1.658 13.616) 13.803 2.299 ( -3.273 -2.270 6.854) 7.927 2.371 ( -0.182 -6.782 8.990) 11.263 2.390 ( -3.487 6.816 13.065) 15.143 2.500 ( -1.303 1.347 11.603) 11.753 2.597 ( -6.667 -2.023 6.261) 9.367 2.697 ( -7.479 -7.232 0.122) 10.404 3.040 ( 1.653 11.271 2.946) 11.766 3.143 ( 0.096 6.629 -5.831) 8.829 3.232 ( -3.290 -3.923 -2.610) 5.747 3.236 ( -3.059 -5.669 2.803) 7.025 3.397 ( 6.120 7.389 10.024) 13.876 3.452 ( 2.293 2.945 9.117) 9.851 3.528 ( 3.678 1.539 8.494) 9.383 3.610 ( -0.659 -3.502 7.378) 8.193 3.845 ( 2.697 8.915 -8.245) 12.439 3.893 ( 3.096 4.010 -6.579) 8.303 4.057 ( -1.581 4.501 -9.455) 10.591 4.117 ( -4.222 8.367 -6.781) 11.568 4.193 ( 6.822 2.457 -9.920) 12.287 4.296 ( 2.283 -6.042 -11.992) 13.621 4.315 ( 3.312 3.521 -16.791) 17.473 4.604 ( -10.297 -12.741 -9.127) 18.752 5.129 ( -1.303 10.578 4.194) 11.454 5.173 ( 2.339 4.794 1.439) 5.525 5.202 ( 0.313 3.222 5.818) 6.658 5.226 ( 3.379 0.266 1.729) 3.805 5.287 ( 1.593 2.039 -8.789) 9.162 5.354 ( 1.390 -1.176 2.180) 2.840 5.425 ( -1.704 -6.882 -0.406) 7.102 5.507 ( -2.367 -12.820 6.357) 14.504 5.754 ( 2.419 4.364 2.496) 5.579 5.802 ( -0.891 0.140 2.169) 2.349 5.915 ( -4.302 -1.036 -3.848) 5.864 5.978 ( -5.387 -5.424 1.671) 7.825 6.280 ( 4.110 6.624 -2.032) 8.055 6.325 ( 6.259 1.726 -0.692) 6.530 6.575 ( -1.790 -1.490 3.505) 4.208 6.607 ( 2.595 -7.051 -2.133) 7.810 6.844 ( 3.192 10.210 4.620) 11.652 6.905 ( 1.958 9.367 -5.646) 11.111 6.956 ( 2.501 -0.575 5.321) 5.907 7.114 ( 2.358 -7.789 0.772) 8.174 7.331 ( -2.350 2.971 -0.145) 3.791 7.378 ( -4.612 5.309 3.871) 8.027 7.463 ( 0.637 2.194 -3.693) 4.342 7.536 ( -1.237 0.810 0.257) 1.500 7.675 ( -2.432 -2.471 -0.692) 3.536 7.723 ( -1.831 4.191 -1.712) 4.884 7.789 ( 0.146 -4.427 -0.551) 4.464 7.855 ( -2.558 -5.152 -2.501) 6.272 7.915 ( 3.359 -0.593 -3.082) 4.598 7.978 ( 2.740 -7.231 4.659) 9.028 8.091 ( 4.483 -3.049 -5.390) 7.645 8.130 ( 2.126 -6.283 -2.591) 7.122 8.172 ( -3.885 1.924 1.713) 4.662 8.230 ( -1.174 -4.146 2.911) 5.200 8.284 ( -7.024 1.824 1.165) 7.350 8.388 ( -6.731 -7.207 -1.285) 9.945 8.669 ( 8.896 1.672 -1.561) 9.185 8.716 ( 7.915 -3.342 0.832) 8.632 8.965 ( -4.857 0.669 3.400) 5.966 8.995 ( -5.637 -2.756 3.365) 7.120 9.550 ( 2.796 7.881 -5.176) 9.834 9.630 ( 0.525 0.925 -4.777) 4.894 9.717 ( -0.905 -0.999 -4.441) 4.641 9.752 ( -1.839 -4.096 -4.887) 6.637 11.037 ( 1.314 1.163 4.679) 4.998 11.054 ( 2.017 -0.147 4.707) 5.123 11.111 ( -1.474 1.726 3.230) 3.948 11.161 ( -2.185 -2.249 2.068) 3.756 11.187 ( 1.599 2.670 3.896) 4.987 11.238 ( 0.749 0.753 5.118) 5.227 11.241 ( -0.143 0.419 4.657) 4.678 11.267 ( -0.352 -3.940 3.642) 5.377 11.745 ( 1.580 7.493 -7.959) 11.045 11.791 ( 0.966 4.317 -8.933) 9.968 11.876 ( -0.846 0.208 -6.269) 6.330 11.933 ( -2.096 -5.921 -8.580) 10.633 12.434 ( 1.170 0.988 0.459) 1.598 12.446 ( 1.533 0.799 0.444) 1.785 12.520 ( -0.720 -1.867 1.762) 2.667 12.571 ( -2.001 -5.963 1.226) 6.408 ======================= Grid point 87 (36/60) ======================= q-point: (-0.50 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.104 ( -7.942 10.716 11.909) 17.881 2.104 ( 7.942 10.716 11.909) 17.881 2.289 ( -4.722 -6.572 6.342) 10.282 2.289 ( 4.722 -6.572 6.342) 10.282 2.423 ( -3.864 6.098 13.890) 15.654 2.423 ( 3.864 6.098 13.890) 15.654 2.577 ( -3.682 -8.264 7.275) 11.609 2.577 ( 3.682 -8.264 7.275) 11.609 3.103 ( -3.829 6.860 -3.823) 8.738 3.103 ( 3.829 6.860 -3.823) 8.738 3.202 ( -0.408 -2.786 1.103) 3.024 3.202 ( 0.408 -2.786 1.103) 3.024 3.478 ( -0.893 6.283 7.578) 9.885 3.478 ( 0.893 6.283 7.578) 9.885 3.569 ( -2.218 -3.160 7.233) 8.199 3.569 ( 2.218 -3.160 7.233) 8.199 3.946 ( -3.228 11.355 -5.900) 13.198 3.946 ( 3.228 11.355 -5.900) 13.198 4.021 ( -1.317 3.967 -5.083) 6.580 4.021 ( 1.317 3.967 -5.083) 6.580 4.325 ( -1.196 -1.501 -14.638) 14.763 4.325 ( 1.196 -1.501 -14.638) 14.763 4.389 ( -9.733 -3.686 -12.913) 16.585 4.389 ( 9.733 -3.686 -12.913) 16.585 5.143 ( -2.629 9.650 5.119) 11.236 5.143 ( 2.629 9.650 5.119) 11.236 5.243 ( -2.979 -1.783 4.248) 5.487 5.243 ( 2.979 -1.783 4.248) 5.487 5.352 ( -0.130 0.766 1.914) 2.066 5.352 ( 0.130 0.766 1.914) 2.066 5.441 ( -3.860 -7.354 -2.722) 8.740 5.441 ( 3.860 -7.354 -2.722) 8.740 5.794 ( -1.655 1.126 0.601) 2.090 5.794 ( 1.655 1.126 0.601) 2.090 5.876 ( -2.466 -7.589 -2.418) 8.338 5.876 ( 2.466 -7.589 -2.418) 8.338 6.387 ( -3.637 10.213 2.359) 11.095 6.387 ( 3.637 10.213 2.359) 11.095 6.555 ( -4.016 -6.250 1.908) 7.671 6.555 ( 4.016 -6.250 1.908) 7.671 6.914 ( -2.053 8.886 -3.211) 9.668 6.914 ( 2.053 8.886 -3.211) 9.668 7.093 ( -6.220 -4.709 2.079) 8.073 7.093 ( 6.220 -4.709 2.079) 8.073 7.303 ( -0.904 6.962 1.126) 7.111 7.303 ( 0.904 6.962 1.126) 7.111 7.491 ( -2.737 -6.352 -2.023) 7.207 7.491 ( 2.737 -6.352 -2.023) 7.207 7.666 ( -2.393 4.638 0.369) 5.233 7.666 ( 2.393 4.638 0.369) 5.233 7.807 ( -1.922 -6.148 -3.373) 7.271 7.807 ( 1.922 -6.148 -3.373) 7.271 8.015 ( -3.562 3.627 -1.360) 5.263 8.015 ( 3.562 3.627 -1.360) 5.263 8.089 ( -1.908 -4.359 0.991) 4.861 8.089 ( 1.908 -4.359 0.991) 4.861 8.191 ( -0.919 -1.259 1.012) 1.858 8.191 ( 0.919 -1.259 1.012) 1.858 8.277 ( -4.369 -8.684 0.078) 9.721 8.277 ( 4.369 -8.684 0.078) 9.721 8.838 ( -7.853 0.448 1.485) 8.005 8.838 ( 7.853 0.448 1.485) 8.005 8.862 ( -6.993 -2.250 1.900) 7.588 8.862 ( 6.993 -2.250 1.900) 7.588 9.610 ( -2.692 6.764 -4.120) 8.365 9.610 ( 2.692 6.764 -4.120) 8.365 9.718 ( -1.248 -4.730 -5.477) 7.343 9.718 ( 1.248 -4.730 -5.477) 7.343 11.068 ( -1.453 2.175 3.639) 4.482 11.068 ( 1.453 2.175 3.639) 4.482 11.112 ( -2.384 -2.183 3.537) 4.791 11.112 ( 2.384 -2.183 3.537) 4.791 11.222 ( -1.590 1.854 4.411) 5.042 11.222 ( 1.590 1.854 4.411) 5.042 11.255 ( -0.767 -1.129 4.662) 4.857 11.255 ( 0.767 -1.129 4.662) 4.857 11.783 ( -1.826 6.861 -7.192) 10.106 11.783 ( 1.826 6.861 -7.192) 10.106 11.887 ( -2.074 -4.194 -8.942) 10.092 11.887 ( 2.074 -4.194 -8.942) 10.092 12.458 ( -0.832 2.034 0.797) 2.338 12.458 ( 0.832 2.034 0.797) 2.338 12.527 ( -1.905 -5.019 1.136) 5.488 12.527 ( 1.905 -5.019 1.136) 5.488 ======================= Grid point 105 (37/60) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.816 ( 0.000 0.000 25.377) 25.377 1.895 ( 0.000 0.000 26.833) 26.833 2.109 ( 0.000 0.000 4.718) 4.718 2.387 ( 0.000 0.000 -8.618) 8.618 2.421 ( 0.000 0.000 -1.320) 1.320 2.501 ( 0.000 0.000 1.875) 1.875 2.537 ( 0.000 0.000 2.483) 2.483 2.576 ( 0.000 0.000 4.325) 4.325 2.668 ( 0.000 0.000 2.975) 2.975 2.822 ( 0.000 0.000 -16.608) 16.608 3.099 ( 0.000 0.000 6.051) 6.051 3.136 ( 0.000 0.000 -15.588) 15.588 3.188 ( 0.000 0.000 0.780) 0.780 3.376 ( 0.000 0.000 -1.906) 1.906 3.488 ( 0.000 0.000 -18.007) 18.007 3.641 ( 0.000 0.000 -15.988) 15.988 3.709 ( 0.000 0.000 27.815) 27.815 3.735 ( 0.000 0.000 14.161) 14.161 3.781 ( 0.000 0.000 7.099) 7.099 4.286 ( 0.000 0.000 -13.137) 13.137 4.304 ( 0.000 0.000 7.212) 7.212 4.325 ( 0.000 0.000 16.232) 16.232 4.743 ( 0.000 0.000 10.603) 10.603 4.814 ( 0.000 0.000 2.432) 2.432 4.931 ( 0.000 0.000 2.254) 2.254 4.939 ( 0.000 0.000 -4.477) 4.477 5.030 ( 0.000 0.000 -11.852) 11.852 5.124 ( 0.000 0.000 16.494) 16.494 5.235 ( 0.000 0.000 -3.079) 3.079 5.462 ( 0.000 0.000 20.793) 20.793 5.474 ( 0.000 0.000 -4.599) 4.599 5.605 ( 0.000 0.000 3.714) 3.714 5.769 ( 0.000 0.000 7.808) 7.808 5.798 ( 0.000 0.000 7.090) 7.090 5.881 ( 0.000 0.000 -0.432) 0.432 5.898 ( 0.000 0.000 -1.263) 1.263 6.054 ( 0.000 0.000 -17.978) 17.978 6.224 ( 0.000 0.000 9.943) 9.943 6.373 ( 0.000 0.000 -7.018) 7.018 6.670 ( 0.000 0.000 -1.969) 1.969 6.693 ( 0.000 0.000 -24.634) 24.634 6.748 ( 0.000 0.000 3.429) 3.429 6.906 ( 0.000 0.000 -8.988) 8.988 6.953 ( 0.000 0.000 -1.079) 1.079 7.147 ( 0.000 0.000 -10.041) 10.041 7.457 ( 0.000 0.000 3.631) 3.631 7.459 ( 0.000 0.000 -16.553) 16.553 7.523 ( 0.000 0.000 2.574) 2.574 7.542 ( 0.000 0.000 -2.246) 2.246 7.630 ( 0.000 0.000 3.375) 3.375 7.763 ( 0.000 0.000 -0.990) 0.990 7.873 ( 0.000 0.000 -8.338) 8.338 7.882 ( 0.000 0.000 0.013) 0.013 8.179 ( 0.000 0.000 -4.742) 4.742 8.287 ( 0.000 0.000 2.011) 2.011 8.317 ( 0.000 0.000 1.647) 1.647 8.472 ( 0.000 0.000 -3.127) 3.127 8.548 ( 0.000 0.000 3.717) 3.717 8.555 ( 0.000 0.000 3.022) 3.022 8.578 ( 0.000 0.000 2.156) 2.156 8.698 ( 0.000 0.000 2.419) 2.419 8.812 ( 0.000 0.000 2.780) 2.780 9.032 ( 0.000 0.000 2.559) 2.559 9.038 ( 0.000 0.000 2.288) 2.288 9.433 ( 0.000 0.000 -7.902) 7.902 9.460 ( 0.000 0.000 -5.008) 5.008 9.714 ( 0.000 0.000 7.437) 7.437 10.022 ( 0.000 0.000 -2.786) 2.786 10.988 ( 0.000 0.000 2.432) 2.432 11.118 ( 0.000 0.000 -3.661) 3.661 11.179 ( 0.000 0.000 5.602) 5.602 11.181 ( 0.000 0.000 3.524) 3.524 11.200 ( 0.000 0.000 4.744) 4.744 11.241 ( 0.000 0.000 1.403) 1.403 11.259 ( 0.000 0.000 1.134) 1.134 11.286 ( 0.000 0.000 0.946) 0.946 11.357 ( 0.000 0.000 -1.367) 1.367 11.387 ( 0.000 0.000 -3.734) 3.734 11.782 ( 0.000 0.000 1.326) 1.326 12.036 ( 0.000 0.000 -9.672) 9.672 12.443 ( 0.000 0.000 1.459) 1.459 12.452 ( 0.000 0.000 0.020) 0.020 12.792 ( 0.000 0.000 3.779) 3.779 12.960 ( 0.000 0.000 -4.458) 4.458 ======================= Grid point 106 (38/60) ======================= q-point: ( 0.25 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.868 ( 4.990 0.000 22.767) 23.308 2.030 ( 12.428 0.000 24.569) 27.533 2.087 ( -3.005 0.000 8.154) 8.690 2.383 ( -0.731 0.000 -1.653) 1.807 2.396 ( 0.228 0.000 -6.352) 6.356 2.518 ( -5.507 0.000 14.486) 15.498 2.566 ( 4.827 0.000 -1.270) 4.991 2.586 ( 0.558 0.000 -1.420) 1.526 2.638 ( -0.118 0.000 -4.529) 4.531 2.811 ( -3.463 0.000 -11.301) 11.820 3.064 ( 1.063 0.000 1.090) 1.523 3.105 ( 2.177 0.000 -13.132) 13.311 3.306 ( 6.447 0.000 -4.489) 7.856 3.350 ( -5.324 0.000 -6.421) 8.341 3.405 ( -6.806 0.000 -13.424) 15.050 3.568 ( -4.887 0.000 -9.588) 10.762 3.714 ( 1.158 0.000 24.539) 24.566 3.806 ( 1.832 0.000 13.930) 14.050 3.814 ( 5.433 0.000 10.082) 11.453 4.187 ( -9.136 0.000 8.531) 12.499 4.294 ( -0.794 0.000 11.507) 11.535 4.395 ( 8.418 0.000 -11.909) 14.583 4.556 ( -13.102 0.000 6.009) 14.414 4.758 ( -7.993 0.000 -5.967) 9.975 4.883 ( -4.337 0.000 4.397) 6.176 4.951 ( 6.990 0.000 3.359) 7.755 4.965 ( -10.588 0.000 12.761) 16.582 5.121 ( 3.928 0.000 -7.720) 8.662 5.364 ( 11.835 0.000 6.576) 13.539 5.558 ( 6.863 0.000 -3.764) 7.827 5.561 ( -2.181 0.000 6.238) 6.608 5.637 ( 7.218 0.000 8.284) 10.988 5.739 ( -6.229 0.000 -0.149) 6.231 5.784 ( -3.423 0.000 6.851) 7.658 5.844 ( 1.616 0.000 6.566) 6.762 5.919 ( -0.314 0.000 0.551) 0.634 6.117 ( 8.825 0.000 -13.379) 16.028 6.223 ( 1.965 0.000 7.965) 8.204 6.409 ( 0.374 0.000 -7.444) 7.454 6.694 ( -2.768 0.000 -26.778) 26.920 6.701 ( 2.844 0.000 0.180) 2.850 6.798 ( 3.203 0.000 0.360) 3.223 6.874 ( 1.313 0.000 -3.056) 3.326 6.914 ( -1.323 0.000 -2.013) 2.409 7.136 ( -3.460 0.000 -11.333) 11.849 7.337 ( -11.452 0.000 -10.807) 15.745 7.390 ( -1.048 0.000 5.468) 5.568 7.494 ( -2.490 0.000 0.521) 2.544 7.658 ( 1.679 0.000 -4.948) 5.225 7.661 ( 7.060 0.000 -1.649) 7.250 7.750 ( -4.019 0.000 -4.409) 5.966 7.846 ( 3.009 0.000 3.852) 4.888 7.851 ( -2.256 0.000 -6.991) 7.346 8.107 ( -8.353 0.000 -2.125) 8.619 8.310 ( 5.270 0.000 -0.098) 5.271 8.352 ( 3.027 0.000 -1.521) 3.388 8.455 ( -1.985 0.000 -1.091) 2.265 8.557 ( 0.153 0.000 2.839) 2.843 8.573 ( -0.473 0.000 2.226) 2.276 8.603 ( -3.869 0.000 -3.915) 5.504 8.763 ( 12.569 0.000 9.451) 15.726 8.910 ( 7.317 0.000 1.534) 7.476 9.034 ( 0.143 0.000 2.516) 2.520 9.038 ( -0.027 0.000 2.321) 2.322 9.367 ( -4.656 0.000 -4.907) 6.765 9.418 ( -5.513 0.000 -0.994) 5.602 9.767 ( 4.999 0.000 1.825) 5.321 9.981 ( -3.932 0.000 -2.970) 4.927 10.997 ( 0.984 0.000 2.181) 2.393 11.076 ( -2.849 0.000 -0.361) 2.872 11.180 ( 0.127 0.000 4.732) 4.734 11.189 ( 0.268 0.000 5.380) 5.387 11.249 ( 1.452 0.000 1.376) 2.001 11.249 ( 3.218 0.000 1.138) 3.414 11.252 ( 0.445 0.000 1.656) 1.715 11.296 ( 0.065 0.000 0.611) 0.615 11.339 ( -1.691 0.000 -0.792) 1.868 11.368 ( -1.832 0.000 -3.142) 3.637 11.815 ( 3.273 0.000 -1.093) 3.451 11.994 ( -3.904 0.000 -8.486) 9.341 12.463 ( 1.912 0.000 1.356) 2.344 12.480 ( 2.072 0.000 0.450) 2.121 12.782 ( -0.424 0.000 2.608) 2.642 12.907 ( -4.875 0.000 -3.273) 5.871 ======================= Grid point 107 (39/60) ======================= q-point: (-0.50 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.987 ( -6.411 0.000 15.906) 17.149 1.987 ( 6.411 0.000 15.906) 17.149 2.306 ( -13.941 0.000 19.441) 23.923 2.306 ( 13.941 0.000 19.441) 23.923 2.392 ( -0.856 0.000 -3.601) 3.701 2.392 ( 0.856 0.000 -3.601) 3.701 2.623 ( -2.271 0.000 -4.812) 5.321 2.623 ( 2.271 0.000 -4.812) 5.321 2.685 ( -7.304 0.000 -4.022) 8.338 2.685 ( 7.304 0.000 -4.022) 8.338 3.186 ( -9.281 0.000 -6.734) 11.466 3.186 ( 9.281 0.000 -6.734) 11.466 3.229 ( -8.715 0.000 -13.205) 15.821 3.229 ( 8.715 0.000 -13.205) 15.821 3.449 ( -6.756 0.000 -6.694) 9.511 3.449 ( 6.756 0.000 -6.694) 9.511 3.768 ( -3.929 0.000 21.602) 21.956 3.768 ( 3.929 0.000 21.602) 21.956 3.985 ( -10.562 0.000 10.262) 14.726 3.985 ( 10.562 0.000 10.262) 14.726 4.356 ( -6.856 0.000 6.113) 9.186 4.356 ( 6.856 0.000 6.113) 9.186 4.579 ( -9.692 0.000 -9.501) 13.572 4.579 ( 9.692 0.000 -9.501) 13.572 4.838 ( -1.512 0.000 9.875) 9.990 4.838 ( 1.512 0.000 9.875) 9.990 5.099 ( -6.006 0.000 -2.001) 6.330 5.099 ( 6.006 0.000 -2.001) 6.330 5.598 ( -6.055 0.000 3.430) 6.959 5.598 ( 6.055 0.000 3.430) 6.959 5.599 ( -9.782 0.000 4.128) 10.617 5.599 ( 9.782 0.000 4.128) 10.617 5.682 ( -3.265 0.000 3.020) 4.447 5.682 ( 3.265 0.000 3.020) 4.447 5.891 ( -2.239 0.000 4.072) 4.647 5.891 ( 2.239 0.000 4.072) 4.647 6.274 ( -3.757 0.000 -1.468) 4.033 6.274 ( 3.757 0.000 -1.468) 4.033 6.488 ( -13.450 0.000 -12.914) 18.646 6.488 ( 13.450 0.000 -12.914) 18.646 6.770 ( -3.831 0.000 0.926) 3.941 6.770 ( 3.831 0.000 0.926) 3.941 7.006 ( -8.019 0.000 -7.138) 10.736 7.006 ( 8.019 0.000 -7.138) 10.736 7.067 ( -14.329 0.000 -8.602) 16.713 7.067 ( 14.329 0.000 -8.602) 16.713 7.431 ( -3.580 0.000 2.029) 4.115 7.431 ( 3.580 0.000 2.029) 4.115 7.689 ( -1.899 0.000 -7.195) 7.442 7.689 ( 1.899 0.000 -7.195) 7.442 7.781 ( -4.959 0.000 -4.165) 6.476 7.781 ( 4.959 0.000 -4.165) 6.476 7.952 ( -6.839 0.000 1.418) 6.984 7.952 ( 6.839 0.000 1.418) 6.984 8.389 ( -3.700 0.000 -0.671) 3.760 8.389 ( 3.700 0.000 -0.671) 3.760 8.479 ( -7.510 0.000 -2.929) 8.061 8.479 ( 7.510 0.000 -2.929) 8.061 8.563 ( -0.458 0.000 2.474) 2.516 8.563 ( 0.458 0.000 2.474) 2.516 8.976 ( -4.443 0.000 4.396) 6.251 8.976 ( 4.443 0.000 4.396) 6.251 9.037 ( -0.137 0.000 2.414) 2.418 9.037 ( 0.137 0.000 2.414) 2.418 9.311 ( -1.658 0.000 -0.576) 1.755 9.311 ( 1.658 0.000 -0.576) 1.755 9.881 ( -5.912 0.000 -2.353) 6.363 9.881 ( 5.912 0.000 -2.353) 6.363 11.027 ( -2.058 0.000 1.379) 2.477 11.027 ( 2.058 0.000 1.379) 2.477 11.185 ( -0.435 0.000 5.523) 5.540 11.185 ( 0.435 0.000 5.523) 5.540 11.271 ( -0.955 0.000 1.698) 1.948 11.271 ( 0.955 0.000 1.698) 1.948 11.298 ( -1.906 0.000 0.163) 1.913 11.298 ( 1.906 0.000 0.163) 1.913 11.318 ( -3.188 0.000 -1.505) 3.525 11.318 ( 3.188 0.000 -1.505) 3.525 11.901 ( -5.084 0.000 -5.436) 7.443 11.901 ( 5.084 0.000 -5.436) 7.443 12.497 ( -0.809 0.000 1.318) 1.547 12.497 ( 0.809 0.000 1.318) 1.547 12.810 ( -3.761 0.000 -0.550) 3.801 12.810 ( 3.761 0.000 -0.550) 3.801 ======================= Grid point 110 (40/60) ======================= q-point: ( 0.00 0.14 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.952 ( 0.000 5.998 25.511) 26.207 2.014 ( 0.000 17.426 22.950) 28.817 2.273 ( 0.000 13.468 3.332) 13.874 2.451 ( 0.000 3.514 -3.606) 5.035 2.452 ( 0.000 4.778 5.795) 7.510 2.520 ( 0.000 3.032 5.175) 5.998 2.613 ( 0.000 9.377 -2.464) 9.695 2.630 ( 0.000 5.656 1.337) 5.812 2.723 ( 0.000 4.773 1.126) 4.904 2.946 ( 0.000 9.552 -14.686) 17.519 3.053 ( 0.000 -1.307 7.349) 7.464 3.147 ( 0.000 1.555 -16.996) 17.067 3.199 ( 0.000 0.100 -3.380) 3.381 3.365 ( 0.000 -0.293 1.258) 1.291 3.482 ( 0.000 -0.549 -15.876) 15.885 3.657 ( 0.000 -0.659 -7.502) 7.531 3.695 ( 0.000 -0.007 8.135) 8.135 3.710 ( 0.000 -2.148 12.805) 12.984 3.770 ( 0.000 -0.282 13.821) 13.824 4.186 ( 0.000 -8.468 5.304) 9.991 4.219 ( 0.000 -6.409 -12.651) 14.182 4.318 ( 0.000 -3.721 16.493) 16.908 4.684 ( 0.000 -14.608 -7.796) 16.558 4.762 ( 0.000 1.935 9.921) 10.108 4.930 ( 0.000 3.883 1.422) 4.135 4.977 ( 0.000 4.536 1.853) 4.900 5.047 ( 0.000 -0.526 -9.677) 9.692 5.174 ( 0.000 4.624 15.410) 16.089 5.298 ( 0.000 3.167 -0.311) 3.183 5.447 ( 0.000 -1.310 -0.933) 1.609 5.489 ( 0.000 4.678 15.926) 16.599 5.608 ( 0.000 0.919 -1.105) 1.437 5.812 ( 0.000 2.697 8.867) 9.268 5.820 ( 0.000 3.653 3.277) 4.908 5.951 ( 0.000 1.147 -7.458) 7.546 6.027 ( 0.000 7.735 -2.915) 8.266 6.122 ( 0.000 6.894 -6.892) 9.748 6.191 ( 0.000 2.772 7.102) 7.624 6.285 ( 0.000 -7.613 -1.732) 7.808 6.617 ( 0.000 -3.619 -18.089) 18.448 6.664 ( 0.000 -1.323 -2.414) 2.753 6.825 ( 0.000 2.052 -3.556) 4.106 6.864 ( 0.000 0.703 0.207) 0.733 6.975 ( 0.000 1.925 -0.581) 2.011 7.190 ( 0.000 0.842 -11.647) 11.678 7.407 ( 0.000 -1.258 3.565) 3.780 7.450 ( 0.000 -0.610 -14.125) 14.139 7.536 ( 0.000 0.481 0.729) 0.873 7.542 ( 0.000 -0.830 -2.180) 2.332 7.642 ( 0.000 0.452 2.037) 2.086 7.765 ( 0.000 -5.421 -7.473) 9.232 7.780 ( 0.000 1.507 -2.202) 2.668 7.957 ( 0.000 2.804 -1.212) 3.055 8.190 ( 0.000 0.497 -3.683) 3.716 8.247 ( 0.000 -3.732 2.372) 4.422 8.290 ( 0.000 -2.735 1.797) 3.272 8.445 ( 0.000 -2.612 -3.408) 4.294 8.495 ( 0.000 -4.632 5.263) 7.011 8.540 ( 0.000 -2.388 -1.440) 2.788 8.542 ( 0.000 -3.957 2.305) 4.579 8.659 ( 0.000 -3.646 6.501) 7.454 8.801 ( 0.000 -1.003 2.872) 3.042 9.058 ( 0.000 1.756 2.667) 3.193 9.099 ( 0.000 6.286 0.286) 6.292 9.447 ( 0.000 1.297 -7.905) 8.011 9.454 ( 0.000 -1.204 -1.169) 1.678 9.630 ( 0.000 -7.358 3.346) 8.083 9.932 ( 0.000 -8.129 -3.684) 8.925 11.030 ( 0.000 3.238 3.137) 4.509 11.118 ( 0.000 -0.232 2.968) 2.977 11.179 ( 0.000 0.483 2.291) 2.341 11.189 ( 0.000 -1.802 -1.600) 2.410 11.240 ( 0.000 2.741 5.419) 6.073 11.255 ( 0.000 5.016 2.581) 5.641 11.295 ( 0.000 1.398 0.297) 1.429 11.306 ( 0.000 2.750 -2.787) 3.915 11.356 ( 0.000 2.614 1.810) 3.180 11.443 ( 0.000 3.717 -1.713) 4.093 11.760 ( 0.000 -1.731 -0.145) 1.737 11.991 ( 0.000 -4.398 -9.732) 10.679 12.435 ( 0.000 -0.702 1.259) 1.442 12.443 ( 0.000 -0.823 0.045) 0.824 12.750 ( 0.000 -4.107 3.427) 5.349 12.894 ( 0.000 -6.432 -3.372) 7.262 ======================= Grid point 111 (41/60) ======================= q-point: ( 0.25 0.14 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.995 ( 5.381 7.826 23.795) 25.621 2.122 ( 8.466 12.209 20.973) 25.702 2.260 ( -2.190 14.281 8.252) 16.638 2.412 ( -1.730 2.572 5.258) 6.103 2.461 ( 0.148 4.606 -3.371) 5.710 2.522 ( -2.575 0.770 6.007) 6.581 2.614 ( 0.113 8.715 -0.385) 8.724 2.643 ( 1.208 4.737 -3.554) 6.044 2.688 ( -1.162 5.044 -1.788) 5.476 2.884 ( -6.726 4.534 -5.811) 9.978 3.043 ( 1.607 2.252 -3.987) 4.853 3.158 ( 4.961 3.170 -10.087) 11.680 3.264 ( -3.172 -2.808 -10.334) 11.169 3.354 ( 4.143 2.920 -1.927) 5.422 3.475 ( -4.904 3.802 -11.420) 12.997 3.556 ( -3.909 -1.455 -3.691) 5.569 3.706 ( 2.873 -1.536 17.541) 17.841 3.754 ( 3.959 -1.113 6.043) 7.309 3.844 ( 2.095 0.467 13.184) 13.357 4.102 ( -7.079 -7.182 4.593) 11.081 4.269 ( 2.231 -7.902 -0.339) 8.218 4.304 ( 2.017 -3.295 0.614) 3.912 4.587 ( -10.411 0.940 3.887) 11.153 4.614 ( -7.628 -10.179 -2.906) 13.048 4.941 ( -1.204 4.149 3.492) 5.555 5.023 ( 4.250 5.424 2.166) 7.223 5.032 ( -5.263 5.791 8.233) 11.358 5.164 ( 5.443 2.483 -4.502) 7.487 5.360 ( 7.039 1.249 6.767) 9.844 5.468 ( 0.016 -3.408 0.186) 3.413 5.550 ( -1.761 -0.668 3.264) 3.768 5.673 ( 7.464 1.959 6.673) 10.202 5.754 ( -2.959 0.252 3.455) 4.557 5.892 ( 2.765 5.266 2.633) 6.504 5.917 ( -6.150 5.830 0.223) 8.477 5.964 ( 1.012 3.019 -5.424) 6.289 6.157 ( 3.461 -2.678 2.605) 5.093 6.193 ( 1.367 6.006 3.851) 7.265 6.367 ( 4.713 -1.930 -7.096) 8.734 6.647 ( 0.329 -1.091 -20.270) 20.302 6.729 ( 5.280 -3.048 -2.436) 6.565 6.766 ( -2.884 -2.384 -0.010) 3.741 6.814 ( -1.051 1.436 -2.483) 3.055 7.028 ( 3.263 6.649 -0.956) 7.468 7.161 ( -3.803 0.549 -11.105) 11.751 7.305 ( -10.840 -0.450 -4.747) 11.843 7.425 ( 1.378 2.460 2.587) 3.827 7.542 ( -1.623 3.415 -1.125) 3.945 7.607 ( 5.369 -4.532 -2.120) 7.339 7.652 ( 1.454 -1.244 -3.995) 4.430 7.754 ( -1.446 -1.704 -6.134) 6.529 7.800 ( -0.397 0.427 -5.452) 5.483 7.862 ( -2.981 -0.072 2.043) 3.614 8.089 ( -8.588 -1.935 -1.482) 8.927 8.296 ( 5.065 -2.473 -0.752) 5.686 8.319 ( 2.063 -3.485 0.220) 4.055 8.426 ( -1.150 -2.128 -2.099) 3.203 8.516 ( -0.146 -3.955 2.667) 4.773 8.529 ( -1.128 -5.040 2.707) 5.831 8.548 ( -2.686 -5.215 -2.626) 6.427 8.753 ( 11.255 -0.794 8.812) 14.317 8.880 ( 5.274 -1.892 2.183) 6.013 9.058 ( 0.661 1.463 3.342) 3.707 9.122 ( 2.213 7.479 0.094) 7.800 9.387 ( -4.456 0.548 -3.240) 5.536 9.409 ( -5.319 -0.258 0.662) 5.366 9.679 ( 4.520 -7.624 -1.908) 9.066 9.886 ( -4.285 -8.472 -4.101) 10.342 11.039 ( 0.920 3.060 2.841) 4.276 11.102 ( -1.577 1.415 2.036) 2.938 11.188 ( 0.945 0.087 2.234) 2.427 11.200 ( 0.729 -0.567 1.452) 1.721 11.239 ( 0.327 2.669 3.987) 4.809 11.256 ( 0.129 2.441 2.703) 3.644 11.287 ( -0.232 1.652 0.697) 1.808 11.306 ( -0.773 0.271 -0.990) 1.285 11.369 ( 1.352 4.991 1.086) 5.284 11.436 ( -0.875 4.971 -2.347) 5.566 11.786 ( 2.768 -2.550 -2.098) 4.309 11.952 ( -3.702 -4.160 -8.705) 10.333 12.454 ( 1.727 -0.875 1.189) 2.272 12.468 ( 1.870 -1.088 0.426) 2.205 12.741 ( -0.413 -4.041 2.413) 4.725 12.848 ( -4.181 -5.711 -2.478) 7.499 ======================= Grid point 112 (42/60) ======================= q-point: (-0.50 0.14 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.136 ( -7.430 11.197 19.046) 23.309 2.136 ( 7.430 11.197 19.046) 23.309 2.323 ( -8.934 3.831 13.416) 16.568 2.323 ( 8.934 3.831 13.416) 16.568 2.466 ( -1.928 4.794 -1.487) 5.377 2.466 ( 1.928 4.794 -1.487) 5.377 2.633 ( -1.623 3.601 -4.018) 5.635 2.633 ( 1.623 3.601 -4.018) 5.635 2.747 ( -6.011 5.437 -2.495) 8.480 2.747 ( 6.011 5.437 -2.495) 8.480 3.133 ( -7.011 -0.457 -8.580) 11.089 3.133 ( 7.011 -0.457 -8.580) 11.089 3.310 ( -8.834 3.845 -8.431) 12.802 3.310 ( 8.834 3.845 -8.431) 12.802 3.477 ( -5.411 2.666 -5.728) 8.318 3.477 ( 5.411 2.666 -5.728) 8.318 3.771 ( -3.591 0.559 17.265) 17.644 3.771 ( 3.591 0.559 17.265) 17.644 3.937 ( -8.831 -4.473 5.908) 11.528 3.937 ( 8.831 -4.473 5.908) 11.528 4.327 ( -3.256 -4.937 0.754) 5.962 4.327 ( 3.256 -4.937 0.754) 5.962 4.489 ( -3.437 -4.626 -0.997) 5.849 4.489 ( 3.437 -4.626 -0.997) 5.849 4.931 ( -1.682 6.625 7.504) 10.150 4.931 ( 1.682 6.625 7.504) 10.150 5.170 ( -5.779 6.102 -3.629) 9.154 5.170 ( 5.779 6.102 -3.629) 9.154 5.464 ( -1.212 -4.803 1.166) 5.089 5.464 ( 1.212 -4.803 1.166) 5.089 5.590 ( -8.327 -2.985 8.942) 12.578 5.590 ( 8.327 -2.985 8.942) 12.578 5.808 ( -4.421 5.617 0.286) 7.154 5.808 ( 4.421 5.617 0.286) 7.154 5.959 ( -2.078 5.499 -0.167) 5.881 5.959 ( 2.078 5.499 -0.167) 5.881 6.216 ( -1.579 -3.352 4.259) 5.645 6.216 ( 1.579 -3.352 4.259) 5.645 6.497 ( -9.943 1.682 -10.973) 14.903 6.497 ( 9.943 1.682 -10.973) 14.903 6.783 ( -1.846 -1.446 -6.028) 6.468 6.783 ( 1.846 -1.446 -6.028) 6.468 6.961 ( -13.575 -0.606 -4.100) 14.193 6.961 ( 13.575 -0.606 -4.100) 14.193 7.128 ( -5.558 4.929 -3.385) 8.164 7.128 ( 5.558 4.929 -3.385) 8.164 7.483 ( -3.744 3.554 1.575) 5.397 7.483 ( 3.744 3.554 1.575) 5.397 7.682 ( -0.703 -2.343 -6.590) 7.029 7.682 ( 0.703 -2.343 -6.590) 7.029 7.735 ( -2.464 -1.500 -5.207) 5.952 7.735 ( 2.464 -1.500 -5.207) 5.952 7.933 ( -6.625 -1.898 0.933) 6.954 7.933 ( 6.625 -1.898 0.933) 6.954 8.358 ( -1.763 -4.324 -0.808) 4.740 8.358 ( 1.763 -4.324 -0.808) 4.740 8.444 ( -5.205 -2.185 -1.979) 5.982 8.444 ( 5.205 -2.185 -1.979) 5.982 8.522 ( -0.654 -4.857 2.624) 5.559 8.522 ( 0.654 -4.857 2.624) 5.559 8.918 ( -2.841 -2.620 3.607) 5.287 8.918 ( 2.841 -2.620 3.607) 5.287 9.123 ( -4.630 4.505 3.838) 7.514 9.123 ( 4.630 4.505 3.838) 7.514 9.321 ( -1.382 1.299 -0.396) 1.938 9.321 ( 1.382 1.299 -0.396) 1.938 9.783 ( -5.712 -8.577 -4.455) 11.227 9.783 ( 5.712 -8.577 -4.455) 11.227 11.066 ( -1.774 2.656 2.179) 3.867 11.066 ( 1.774 2.656 2.179) 3.867 11.203 ( -0.413 1.260 3.562) 3.801 11.203 ( 0.413 1.260 3.562) 3.801 11.258 ( -1.148 0.086 1.142) 1.621 11.258 ( 1.148 0.086 1.142) 1.621 11.284 ( -1.068 0.889 2.102) 2.520 11.284 ( 1.068 0.889 2.102) 2.520 11.406 ( -2.081 6.073 -1.417) 6.575 11.406 ( 2.081 6.073 -1.417) 6.575 11.864 ( -4.760 -3.595 -5.961) 8.433 11.864 ( 4.760 -3.595 -5.961) 8.433 12.484 ( -0.695 -1.208 1.171) 1.820 12.484 ( 0.695 -1.208 1.171) 1.820 12.765 ( -3.233 -4.465 -0.282) 5.519 12.765 ( 3.233 -4.465 -0.282) 5.519 ======================= Grid point 115 (43/60) ======================= q-point: ( 0.00 0.29 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.117 ( 0.000 10.627 21.916) 24.356 2.341 ( 0.000 13.904 15.132) 20.550 2.430 ( 0.000 4.384 3.555) 5.644 2.494 ( 0.000 1.565 4.008) 4.303 2.603 ( 0.000 5.420 11.509) 12.721 2.665 ( 0.000 10.599 11.505) 15.643 2.774 ( 0.000 2.189 -2.760) 3.523 2.781 ( 0.000 9.316 3.299) 9.883 2.859 ( 0.000 8.137 -2.565) 8.532 2.966 ( 0.000 0.809 8.909) 8.946 3.124 ( 0.000 -1.950 -10.033) 10.221 3.240 ( 0.000 8.828 -15.817) 18.114 3.319 ( 0.000 15.377 -13.401) 20.397 3.411 ( 0.000 5.700 2.995) 6.439 3.482 ( 0.000 1.639 -8.442) 8.600 3.587 ( 0.000 -3.861 1.233) 4.054 3.665 ( 0.000 -2.499 6.518) 6.980 3.722 ( 0.000 0.740 -9.186) 9.216 3.814 ( 0.000 5.997 10.451) 12.050 4.028 ( 0.000 -6.558 0.757) 6.601 4.067 ( 0.000 -8.842 -11.142) 14.224 4.193 ( 0.000 -8.370 14.361) 16.622 4.359 ( 0.000 -17.209 -9.545) 19.679 4.822 ( 0.000 4.619 7.203) 8.557 4.941 ( 0.000 -11.388 -12.391) 16.829 5.058 ( 0.000 8.117 1.594) 8.272 5.091 ( 0.000 6.648 0.647) 6.680 5.271 ( 0.000 -5.191 2.366) 5.704 5.288 ( 0.000 7.473 13.371) 15.318 5.430 ( 0.000 -1.838 4.109) 4.501 5.649 ( 0.000 8.890 12.740) 15.535 5.671 ( 0.000 5.654 -6.210) 8.399 5.768 ( 0.000 -5.798 4.470) 7.321 5.935 ( 0.000 7.647 1.422) 7.778 5.975 ( 0.000 3.120 -2.061) 3.739 6.075 ( 0.000 -3.805 -6.149) 7.231 6.095 ( 0.000 -10.181 3.073) 10.634 6.139 ( 0.000 2.066 -3.276) 3.874 6.475 ( 0.000 9.406 -2.189) 9.658 6.614 ( 0.000 3.033 1.524) 3.395 6.647 ( 0.000 6.038 -2.992) 6.739 6.821 ( 0.000 -8.976 -1.217) 9.058 6.906 ( 0.000 9.149 -6.258) 11.084 7.020 ( 0.000 2.515 -2.461) 3.519 7.220 ( 0.000 5.598 -0.569) 5.627 7.404 ( 0.000 -3.882 -6.926) 7.940 7.450 ( 0.000 2.591 -1.930) 3.231 7.534 ( 0.000 0.084 -2.843) 2.844 7.546 ( 0.000 1.536 -3.485) 3.809 7.646 ( 0.000 1.123 0.723) 1.335 7.681 ( 0.000 -2.893 -8.921) 9.378 7.822 ( 0.000 2.542 -0.245) 2.554 7.951 ( 0.000 -4.318 -2.539) 5.009 8.140 ( 0.000 -5.697 3.435) 6.653 8.207 ( 0.000 0.061 -2.291) 2.292 8.227 ( 0.000 -4.499 1.686) 4.804 8.335 ( 0.000 -10.028 0.013) 10.028 8.395 ( 0.000 -3.868 2.913) 4.842 8.460 ( 0.000 -5.714 -0.060) 5.714 8.468 ( 0.000 -2.225 -0.892) 2.397 8.586 ( 0.000 -3.024 9.438) 9.910 8.764 ( 0.000 -3.288 3.260) 4.630 9.092 ( 0.000 1.524 4.199) 4.467 9.240 ( 0.000 7.253 -3.602) 8.098 9.348 ( 0.000 -8.922 10.495) 13.775 9.473 ( 0.000 1.017 -7.904) 7.970 9.548 ( 0.000 -0.073 -9.299) 9.300 9.762 ( 0.000 -8.415 -6.560) 10.670 11.089 ( 0.000 2.819 2.954) 4.083 11.112 ( 0.000 -0.162 3.871) 3.874 11.165 ( 0.000 -0.285 1.121) 1.157 11.182 ( 0.000 0.008 2.944) 2.944 11.281 ( 0.000 -1.930 -1.102) 2.222 11.304 ( 0.000 1.294 1.967) 2.354 11.313 ( 0.000 3.478 6.404) 7.287 11.401 ( 0.000 5.714 0.119) 5.715 11.474 ( 0.000 0.316 0.012) 0.316 11.506 ( 0.000 9.173 -1.573) 9.307 11.751 ( 0.000 1.213 -4.158) 4.332 11.883 ( 0.000 -6.262 -9.589) 11.452 12.424 ( 0.000 -0.243 0.685) 0.726 12.427 ( 0.000 -0.612 0.061) 0.615 12.651 ( 0.000 -5.630 2.578) 6.192 12.743 ( 0.000 -8.368 -1.541) 8.508 ======================= Grid point 116 (44/60) ======================= q-point: ( 0.25 0.29 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.135 ( 3.001 7.918 19.266) 21.045 2.362 ( 0.113 7.430 12.957) 14.936 2.396 ( -0.942 1.480 4.009) 4.376 2.520 ( -1.803 1.447 1.272) 2.638 2.540 ( -3.009 9.262 15.196) 18.048 2.636 ( -4.047 8.349 9.105) 13.000 2.741 ( -0.955 2.008 0.165) 2.229 2.759 ( -1.263 6.706 1.634) 7.016 2.878 ( 1.345 10.668 -1.567) 10.866 2.946 ( -1.647 6.218 7.159) 9.625 3.167 ( 3.824 -0.827 -8.692) 9.532 3.214 ( 0.224 11.540 -10.803) 15.809 3.327 ( -1.792 9.405 -9.364) 13.392 3.451 ( 2.764 5.986 -5.399) 8.522 3.508 ( -4.425 -0.313 1.901) 4.826 3.531 ( 2.091 1.602 -5.232) 5.858 3.692 ( 6.032 0.817 -1.212) 6.207 3.760 ( 1.914 0.384 4.628) 5.023 3.849 ( -0.461 1.543 7.864) 8.028 3.955 ( -5.688 -7.027 -1.350) 9.140 4.093 ( 3.607 -8.632 -9.456) 13.302 4.201 ( 0.866 -7.801 0.545) 7.868 4.368 ( 0.200 -13.170 -3.113) 13.534 4.607 ( -12.584 -1.754 2.512) 12.952 5.038 ( 2.272 5.398 0.958) 5.935 5.113 ( -0.435 3.925 3.640) 5.370 5.153 ( 5.711 4.969 0.991) 7.634 5.204 ( 4.291 3.855 3.693) 6.849 5.389 ( 4.295 1.329 7.032) 8.346 5.431 ( 1.045 -1.028 6.156) 6.328 5.589 ( -7.041 1.734 -1.928) 7.503 5.712 ( -2.933 1.410 8.707) 9.295 5.750 ( 2.102 0.505 2.030) 2.966 5.860 ( 0.091 -3.527 -4.352) 5.602 5.930 ( -5.936 -4.278 -3.149) 7.966 6.020 ( -3.632 -2.338 -4.406) 6.170 6.148 ( 8.154 6.449 7.047) 12.560 6.279 ( 5.473 -1.452 -1.232) 5.794 6.504 ( 2.226 14.007 -1.022) 14.220 6.626 ( 2.698 -2.950 -4.379) 5.929 6.696 ( 1.360 2.032 -1.930) 3.116 6.740 ( -6.971 -2.367 -4.106) 8.429 6.876 ( 2.412 7.935 -3.845) 9.141 7.094 ( 2.834 0.049 -6.793) 7.360 7.215 ( -0.759 6.919 -1.331) 7.086 7.355 ( -5.471 4.099 -2.473) 7.270 7.445 ( -0.343 -1.671 0.459) 1.767 7.510 ( 1.571 -2.682 -0.614) 3.168 7.597 ( -0.185 -2.675 -2.063) 3.383 7.620 ( 2.138 2.558 -4.462) 5.570 7.728 ( 2.052 0.463 -6.574) 6.902 7.837 ( 1.520 1.602 -0.065) 2.209 7.873 ( -6.376 0.362 -3.678) 7.370 8.042 ( -8.451 -2.416 0.129) 8.790 8.196 ( 1.817 -5.160 0.197) 5.475 8.256 ( 1.145 -4.126 0.736) 4.345 8.328 ( 0.019 -9.138 1.645) 9.285 8.381 ( -1.603 -9.353 1.843) 9.667 8.435 ( -2.221 -3.257 -0.210) 3.948 8.445 ( -1.379 -5.442 -0.159) 5.616 8.732 ( 11.423 -1.225 8.028) 14.016 8.842 ( 5.360 -2.422 2.838) 6.530 9.072 ( -1.094 -0.149 5.576) 5.685 9.271 ( -4.051 0.265 5.052) 6.481 9.292 ( 1.496 -1.581 1.154) 2.464 9.454 ( -1.992 2.853 -6.023) 6.956 9.571 ( 2.122 -2.191 -9.712) 10.180 9.716 ( -4.206 -8.031 -7.331) 11.659 11.088 ( 0.295 1.966 2.923) 3.535 11.120 ( -0.173 0.938 3.949) 4.063 11.170 ( 1.085 -0.746 0.324) 1.355 11.197 ( 1.117 -0.171 2.585) 2.822 11.270 ( -0.802 -1.376 0.398) 1.642 11.295 ( -0.761 2.190 2.866) 3.687 11.324 ( 0.920 3.645 5.956) 7.043 11.386 ( -1.588 4.182 2.942) 5.354 11.487 ( 1.905 5.151 -1.796) 5.778 11.534 ( 1.496 6.367 -3.190) 7.277 11.748 ( 0.212 -0.636 -4.908) 4.953 11.850 ( -3.069 -5.848 -9.046) 11.200 12.438 ( 1.375 -0.505 0.738) 1.640 12.448 ( 1.555 -0.655 0.301) 1.714 12.642 ( -0.489 -5.693 1.908) 6.024 12.712 ( -2.837 -7.634 -1.123) 8.221 ======================= Grid point 117 (45/60) ======================= q-point: (-0.50 0.29 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.254 ( -8.390 3.097 14.491) 17.029 2.254 ( 8.390 3.097 14.491) 17.029 2.438 ( -4.004 0.686 4.021) 5.716 2.438 ( 4.004 0.686 4.021) 5.716 2.555 ( -2.546 8.972 9.199) 13.100 2.555 ( 2.546 8.972 9.199) 13.100 2.743 ( -0.546 3.651 2.029) 4.212 2.743 ( 0.546 3.651 2.029) 4.212 2.909 ( -1.909 11.505 2.600) 11.949 2.909 ( 1.909 11.505 2.600) 11.949 3.222 ( -2.042 7.986 -8.024) 11.504 3.222 ( 2.042 7.986 -8.024) 11.504 3.358 ( -6.195 2.769 -5.160) 8.525 3.358 ( 6.195 2.769 -5.160) 8.525 3.536 ( -1.447 3.415 -2.594) 4.526 3.536 ( 1.447 3.415 -2.594) 4.526 3.799 ( -2.316 2.490 6.260) 7.124 3.799 ( 2.316 2.490 6.260) 7.124 3.841 ( -5.778 -4.623 -2.324) 7.756 3.841 ( 5.778 -4.623 -2.324) 7.756 4.178 ( -3.922 -8.622 -9.234) 13.228 4.178 ( 3.922 -8.622 -9.234) 13.228 4.414 ( -6.136 -5.324 3.698) 8.926 4.414 ( 6.136 -5.324 3.698) 8.926 5.069 ( -1.836 7.932 6.986) 10.728 5.069 ( 1.836 7.932 6.986) 10.728 5.270 ( -2.773 4.355 0.304) 5.172 5.270 ( 2.773 4.355 0.304) 5.172 5.438 ( -5.075 0.580 -0.525) 5.135 5.438 ( 5.075 0.580 -0.525) 5.135 5.552 ( -8.750 -0.553 10.363) 13.574 5.552 ( 8.750 -0.553 10.363) 13.574 5.826 ( -4.593 -2.914 -2.609) 6.033 5.826 ( 4.593 -2.914 -2.609) 6.033 5.941 ( -4.458 -5.669 -3.645) 8.080 5.941 ( 4.458 -5.669 -3.645) 8.080 6.287 ( -4.646 6.477 4.927) 9.371 6.287 ( 4.646 6.477 4.927) 9.371 6.580 ( -6.142 8.047 -0.857) 10.160 6.580 ( 6.142 8.047 -0.857) 10.160 6.694 ( -3.028 -5.988 -8.971) 11.202 6.694 ( 3.028 -5.988 -8.971) 11.203 7.015 ( -9.442 5.189 -6.349) 12.505 7.015 ( 9.442 5.189 -6.349) 12.505 7.246 ( -4.165 6.618 1.824) 8.029 7.246 ( 4.165 6.618 1.824) 8.029 7.489 ( -3.273 -3.236 -0.810) 4.674 7.489 ( 3.273 -3.236 -0.810) 4.674 7.630 ( -2.271 -0.549 -2.738) 3.599 7.630 ( 2.271 -0.549 -2.738) 3.599 7.770 ( -3.366 2.737 -4.852) 6.508 7.770 ( 3.366 2.737 -4.852) 6.508 7.896 ( -5.168 -0.946 -1.103) 5.369 7.896 ( 5.168 -0.946 -1.103) 5.369 8.248 ( -2.391 -5.441 -1.127) 6.049 8.248 ( 2.391 -5.441 -1.127) 6.049 8.342 ( -1.807 -10.077 3.902) 10.956 8.342 ( 1.807 -10.077 3.902) 10.956 8.421 ( -0.707 -4.245 -0.726) 4.365 8.421 ( 0.707 -4.245 -0.726) 4.365 8.891 ( -2.358 -0.363 3.318) 4.087 8.891 ( 2.358 -0.363 3.318) 4.087 9.118 ( -7.192 -5.538 9.853) 13.397 9.118 ( 7.192 -5.538 9.853) 13.397 9.386 ( -4.922 5.224 -4.216) 8.324 9.386 ( 4.922 5.224 -4.216) 8.324 9.629 ( -3.900 -5.960 -9.161) 11.604 9.629 ( 3.900 -5.960 -9.161) 11.604 11.103 ( -1.103 1.481 3.047) 3.564 11.103 ( 1.103 1.481 3.047) 3.564 11.199 ( -1.191 -1.238 0.758) 1.877 11.199 ( 1.191 -1.238 0.758) 1.877 11.273 ( -1.196 1.468 3.111) 3.642 11.273 ( 1.196 1.468 3.111) 3.642 11.350 ( -1.728 3.890 5.206) 6.725 11.350 ( 1.728 3.890 5.206) 6.725 11.531 ( -1.826 6.644 -3.307) 7.643 11.531 ( 1.826 6.644 -3.307) 7.643 11.782 ( -3.220 -4.280 -7.300) 9.054 11.782 ( 3.220 -4.280 -7.300) 9.054 12.462 ( -0.541 -0.702 0.815) 1.204 12.462 ( 0.541 -0.702 0.815) 1.204 12.655 ( -2.182 -6.354 0.122) 6.719 12.655 ( 2.182 -6.354 0.122) 6.719 ======================= Grid point 120 (46/60) ======================= q-point: ( 0.00 0.43 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.332 ( 0.000 10.846 17.418) 20.519 2.486 ( 0.000 -3.884 12.102) 12.710 2.502 ( 0.000 2.724 5.571) 6.201 2.505 ( 0.000 3.325 7.219) 7.948 2.721 ( 0.000 5.614 13.559) 14.675 2.752 ( 0.000 0.520 10.908) 10.921 2.767 ( 0.000 -0.518 4.997) 5.024 2.820 ( 0.000 -2.767 10.714) 11.065 2.958 ( 0.000 4.315 -7.747) 8.868 3.046 ( 0.000 -4.340 -10.311) 11.187 3.157 ( 0.000 12.219 3.110) 12.608 3.319 ( 0.000 -3.407 -5.332) 6.328 3.499 ( 0.000 4.468 -7.234) 8.502 3.528 ( 0.000 3.617 3.985) 5.382 3.582 ( 0.000 2.108 -3.643) 4.209 3.611 ( 0.000 -1.446 1.709) 2.239 3.669 ( 0.000 12.815 -8.528) 15.393 3.719 ( 0.000 1.565 -8.876) 9.013 3.867 ( 0.000 -4.786 -3.375) 5.856 3.879 ( 0.000 -10.553 -7.159) 12.752 4.043 ( 0.000 -4.335 1.672) 4.647 4.090 ( 0.000 -9.102 -7.415) 11.740 4.156 ( 0.000 21.582 -1.973) 21.672 4.610 ( 0.000 -22.106 -11.516) 24.926 4.947 ( 0.000 8.272 3.944) 9.164 5.118 ( 0.000 -8.236 1.381) 8.351 5.200 ( 0.000 4.098 -0.659) 4.151 5.212 ( 0.000 3.989 -0.632) 4.039 5.402 ( 0.000 1.304 7.682) 7.792 5.458 ( 0.000 6.298 8.457) 10.544 5.576 ( 0.000 -3.296 9.720) 10.263 5.774 ( 0.000 -8.996 2.669) 9.383 5.822 ( 0.000 0.313 5.925) 5.933 5.856 ( 0.000 4.228 5.899) 7.258 6.027 ( 0.000 2.016 -1.419) 2.466 6.057 ( 0.000 -1.136 -5.808) 5.918 6.096 ( 0.000 7.872 0.420) 7.883 6.218 ( 0.000 2.046 2.481) 3.215 6.364 ( 0.000 -3.832 -10.462) 11.142 6.548 ( 0.000 -14.589 -4.737) 15.339 6.839 ( 0.000 10.436 0.053) 10.436 6.903 ( 0.000 13.639 1.512) 13.722 7.021 ( 0.000 -3.399 -3.451) 4.843 7.073 ( 0.000 1.873 -1.659) 2.502 7.330 ( 0.000 5.575 -1.551) 5.787 7.367 ( 0.000 0.719 -0.715) 1.014 7.471 ( 0.000 1.185 -1.960) 2.290 7.549 ( 0.000 -2.703 -3.864) 4.716 7.555 ( 0.000 2.088 -6.459) 6.788 7.622 ( 0.000 -4.991 -9.269) 10.527 7.757 ( 0.000 10.334 -0.036) 10.334 7.869 ( 0.000 -0.068 -2.500) 2.501 7.895 ( 0.000 5.329 4.481) 6.962 8.018 ( 0.000 -6.335 6.575) 9.130 8.059 ( 0.000 -10.991 3.813) 11.633 8.093 ( 0.000 -13.003 1.896) 13.141 8.231 ( 0.000 2.498 -1.774) 3.064 8.316 ( 0.000 -6.061 -0.732) 6.105 8.421 ( 0.000 2.063 0.525) 2.129 8.445 ( 0.000 -0.672 -2.234) 2.333 8.572 ( 0.000 2.269 8.023) 8.337 8.668 ( 0.000 -6.259 5.615) 8.409 9.119 ( 0.000 1.719 5.557) 5.817 9.182 ( 0.000 -5.521 7.235) 9.101 9.387 ( 0.000 5.992 -5.582) 8.189 9.468 ( 0.000 -2.063 -7.446) 7.726 9.573 ( 0.000 2.088 -9.570) 9.796 9.633 ( 0.000 -4.722 -8.919) 10.092 11.116 ( 0.000 0.545 3.194) 3.241 11.123 ( 0.000 0.313 2.766) 2.784 11.174 ( 0.000 1.058 1.350) 1.716 11.190 ( 0.000 0.156 0.582) 0.603 11.259 ( 0.000 1.210 3.808) 3.996 11.313 ( 0.000 -1.682 2.642) 3.132 11.365 ( 0.000 1.371 6.722) 6.860 11.384 ( 0.000 -2.188 6.934) 7.271 11.571 ( 0.000 6.137 -6.167) 8.700 11.632 ( 0.000 1.945 -5.018) 5.382 11.777 ( 0.000 0.494 -5.378) 5.401 11.785 ( 0.000 -2.554 -7.563) 7.983 12.426 ( 0.000 0.482 0.098) 0.492 12.430 ( 0.000 0.492 0.032) 0.493 12.565 ( 0.000 -2.169 1.460) 2.615 12.602 ( 0.000 -5.553 -0.155) 5.555 ======================= Grid point 121 (47/60) ======================= q-point: ( 0.25 0.43 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.295 ( -1.878 7.869 12.861) 15.194 2.391 ( -3.753 -1.651 5.451) 6.820 2.442 ( -6.102 2.298 6.913) 9.503 2.499 ( -4.577 -3.306 4.589) 7.276 2.709 ( -0.227 5.894 14.675) 15.816 2.732 ( -2.062 2.520 7.547) 8.219 2.758 ( 0.328 0.816 11.360) 11.394 2.801 ( -1.671 -1.140 9.940) 10.143 3.018 ( 4.958 5.303 -2.856) 7.801 3.097 ( 4.359 -1.139 -2.384) 5.097 3.168 ( 0.605 8.284 4.342) 9.373 3.311 ( -1.547 -3.948 -0.058) 4.241 3.495 ( -0.317 6.136 -5.361) 8.154 3.532 ( -2.286 5.815 -2.406) 6.695 3.551 ( 1.054 1.266 -3.811) 4.152 3.634 ( -0.064 -0.142 -4.256) 4.259 3.732 ( 4.995 7.909 -3.740) 10.074 3.763 ( 4.269 2.144 -7.167) 8.613 3.830 ( -0.687 -3.902 -6.785) 7.857 3.913 ( 1.181 -7.295 -8.942) 11.601 4.039 ( -1.216 2.587 -7.602) 8.122 4.087 ( 1.656 1.906 -4.816) 5.438 4.153 ( -0.476 -1.576 -0.485) 1.717 4.451 ( -11.281 -15.018 -6.957) 20.030 5.124 ( 10.580 3.933 1.691) 11.414 5.168 ( 6.008 0.719 4.108) 7.314 5.240 ( 3.150 5.328 0.706) 6.229 5.297 ( 7.232 1.875 3.191) 8.124 5.391 ( 0.124 -0.954 7.930) 7.988 5.467 ( 0.341 3.365 7.850) 8.548 5.526 ( -4.850 -1.887 8.809) 10.232 5.712 ( -8.101 -6.730 9.520) 14.197 5.768 ( -1.026 0.249 -1.552) 1.877 5.824 ( -2.493 0.247 1.116) 2.743 5.872 ( -7.692 2.631 -2.032) 8.380 5.952 ( -7.703 -4.348 -4.546) 9.945 6.254 ( 8.496 4.729 0.036) 9.724 6.317 ( 7.010 3.475 1.125) 7.904 6.442 ( 4.946 -4.889 -9.329) 11.636 6.557 ( -0.358 -10.671 -5.291) 11.916 6.841 ( 0.117 12.262 -0.884) 12.294 6.900 ( -1.294 13.316 1.083) 13.423 7.008 ( 1.290 -0.607 -2.279) 2.688 7.085 ( 0.295 -3.195 -3.636) 4.849 7.317 ( -0.597 4.742 -0.133) 4.781 7.381 ( 1.698 -0.698 -2.562) 3.152 7.443 ( -3.922 2.178 0.686) 4.538 7.503 ( -2.927 -0.434 -2.650) 3.972 7.576 ( 2.291 0.998 -5.865) 6.375 7.628 ( 1.647 -3.089 -5.305) 6.356 7.783 ( 0.242 5.072 -1.742) 5.369 7.836 ( -3.794 -0.956 2.581) 4.688 7.902 ( 1.278 5.215 -0.337) 5.380 8.005 ( -1.624 -0.343 1.064) 1.972 8.076 ( 2.166 -10.843 2.166) 11.267 8.121 ( 1.755 -11.065 1.542) 11.308 8.203 ( -1.702 3.116 -0.005) 3.551 8.282 ( -4.009 -1.948 -2.264) 4.999 8.334 ( -2.766 -4.021 4.540) 6.665 8.366 ( -5.029 -4.008 0.600) 6.459 8.726 ( 10.811 1.177 6.360) 12.599 8.780 ( 8.090 -3.772 4.632) 10.056 9.068 ( -4.703 0.439 5.960) 7.604 9.119 ( -6.154 -5.639 7.452) 11.189 9.419 ( 3.008 5.810 -6.345) 9.114 9.485 ( 1.287 -0.481 -7.352) 7.479 9.564 ( -0.833 0.618 -9.252) 9.310 9.600 ( -3.038 -3.836 -9.026) 10.267 11.118 ( 0.448 1.321 2.805) 3.133 11.136 ( 0.844 -0.053 2.908) 3.028 11.164 ( -0.762 0.535 1.459) 1.730 11.187 ( -0.577 -1.201 0.712) 1.510 11.276 ( 1.855 2.637 4.254) 5.338 11.326 ( 0.917 0.020 3.515) 3.633 11.370 ( 0.353 0.712 6.532) 6.580 11.379 ( -0.515 -2.157 6.442) 6.813 11.593 ( 2.222 5.410 -6.167) 8.499 11.643 ( 1.010 2.360 -5.272) 5.863 11.749 ( -2.569 -0.499 -6.198) 6.728 11.758 ( -2.377 -2.245 -7.344) 8.039 12.442 ( 1.529 0.916 0.339) 1.814 12.450 ( 1.789 0.587 0.023) 1.883 12.550 ( -1.292 -2.780 1.223) 3.301 12.581 ( -1.981 -5.302 -0.088) 5.661 ======================= Grid point 122 (48/60) ======================= q-point: (-0.50 0.43 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.318 ( -4.626 3.787 7.401) 9.514 2.318 ( 4.626 3.787 7.401) 9.514 2.393 ( -3.944 -3.656 3.206) 6.261 2.393 ( 3.944 -3.656 3.206) 6.261 2.713 ( -0.338 5.723 12.492) 13.745 2.713 ( 0.338 5.723 12.492) 13.745 2.769 ( -1.100 -0.499 10.657) 10.725 2.769 ( 1.100 -0.499 10.657) 10.725 3.107 ( -3.271 8.449 4.693) 10.204 3.107 ( 3.271 8.449 4.693) 10.204 3.237 ( -5.438 -4.797 2.045) 7.534 3.237 ( 5.438 -4.797 2.045) 7.534 3.495 ( -0.735 7.389 -6.424) 9.818 3.495 ( 0.735 7.389 -6.424) 9.818 3.593 ( -2.791 -0.985 -3.227) 4.378 3.593 ( 2.791 -0.985 -3.227) 4.378 3.814 ( -1.697 4.254 -7.478) 8.769 3.814 ( 1.697 4.254 -7.478) 8.769 3.875 ( -4.606 2.693 -9.088) 10.538 3.875 ( 4.606 2.693 -9.088) 10.538 4.058 ( -2.940 0.218 -7.671) 8.218 4.058 ( 2.940 0.218 -7.671) 8.218 4.243 ( -8.978 -12.253 -2.314) 15.365 4.243 ( 8.978 -12.253 -2.314) 15.365 5.231 ( -3.340 8.506 5.476) 10.653 5.231 ( 3.340 8.506 5.476) 10.653 5.362 ( -6.215 -0.671 5.002) 8.007 5.362 ( 6.215 -0.671 5.002) 8.007 5.418 ( -3.994 3.045 4.356) 6.649 5.418 ( 3.994 3.045 4.356) 6.649 5.540 ( -8.593 -3.288 10.392) 13.879 5.540 ( 8.593 -3.288 10.392) 13.879 5.770 ( -2.310 -0.554 -3.391) 4.140 5.770 ( 2.310 -0.554 -3.391) 4.140 5.829 ( -3.712 -5.359 -2.513) 6.987 5.829 ( 3.712 -5.359 -2.513) 6.987 6.379 ( -2.795 5.114 -1.737) 6.081 6.379 ( 2.795 5.114 -1.737) 6.081 6.513 ( -3.446 -8.481 -5.204) 10.530 6.513 ( 3.446 -8.481 -5.204) 10.530 6.860 ( -1.998 14.633 -0.739) 14.787 6.860 ( 1.998 14.633 -0.739) 14.787 7.064 ( -2.584 -3.992 -5.131) 6.996 7.064 ( 2.584 -3.992 -5.131) 6.996 7.346 ( -4.080 4.937 2.076) 6.732 7.346 ( 4.080 4.937 2.076) 6.732 7.437 ( -3.741 -2.696 -2.780) 5.384 7.437 ( 3.741 -2.696 -2.780) 5.384 7.653 ( -2.634 3.787 -0.056) 4.613 7.653 ( 2.634 3.787 -0.056) 4.613 7.754 ( -1.274 -4.597 -1.656) 5.050 7.754 ( 1.274 -4.597 -1.656) 5.050 7.953 ( -3.252 6.706 -3.445) 8.211 7.953 ( 3.252 6.706 -3.445) 8.211 8.126 ( -1.730 -10.837 0.391) 10.981 8.126 ( 1.730 -10.837 0.391) 10.981 8.209 ( -2.425 2.101 2.221) 3.902 8.209 ( 2.425 2.101 2.221) 3.902 8.312 ( -0.454 -6.896 2.263) 7.272 8.312 ( 0.454 -6.896 2.263) 7.272 8.904 ( -1.542 2.013 4.536) 5.196 8.904 ( 1.542 2.013 4.536) 5.196 8.983 ( -2.393 -6.363 8.141) 10.606 8.983 ( 2.393 -6.363 8.141) 10.606 9.484 ( -2.514 4.386 -7.078) 8.698 9.484 ( 2.514 4.386 -7.078) 8.698 9.552 ( -0.497 -3.044 -9.157) 9.663 9.552 ( 0.497 -3.044 -9.157) 9.663 11.133 ( -0.957 1.741 2.559) 3.240 11.133 ( 0.957 1.741 2.559) 3.240 11.168 ( -1.112 -1.821 1.504) 2.610 11.168 ( 1.112 -1.821 1.504) 2.610 11.319 ( -1.880 3.134 4.509) 5.804 11.319 ( 1.880 3.134 4.509) 5.804 11.373 ( -0.186 -1.580 6.080) 6.284 11.373 ( 0.186 -1.580 6.080) 6.284 11.646 ( -2.072 4.850 -5.581) 7.679 11.646 ( 2.072 4.850 -5.581) 7.679 11.715 ( -0.859 -2.887 -7.357) 7.950 11.715 ( 0.859 -2.887 -7.357) 7.950 12.471 ( -0.672 1.927 0.474) 2.096 12.471 ( 0.672 1.927 0.474) 2.096 12.540 ( -1.271 -5.133 0.304) 5.297 12.540 ( 1.271 -5.133 0.304) 5.297 ======================= Grid point 140 (49/60) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.202 ( 0.000 0.000 -2.003) 2.003 2.202 ( 0.000 0.000 2.003) 2.003 2.301 ( 0.000 0.000 -12.018) 12.018 2.301 ( 0.000 0.000 12.018) 12.018 2.373 ( 0.000 0.000 -16.885) 16.885 2.373 ( 0.000 0.000 16.885) 16.885 2.546 ( 0.000 0.000 -5.329) 5.329 2.546 ( 0.000 0.000 5.329) 5.329 2.707 ( 0.000 0.000 -7.589) 7.589 2.707 ( 0.000 0.000 7.589) 7.589 3.052 ( 0.000 0.000 -13.500) 13.500 3.052 ( 0.000 0.000 13.500) 13.500 3.266 ( 0.000 0.000 -8.418) 8.418 3.266 ( 0.000 0.000 8.418) 8.418 3.356 ( 0.000 0.000 -8.983) 8.983 3.356 ( 0.000 0.000 8.983) 8.983 3.921 ( 0.000 0.000 -2.400) 2.400 3.921 ( 0.000 0.000 2.400) 2.400 3.991 ( 0.000 0.000 -13.377) 13.377 3.991 ( 0.000 0.000 13.377) 13.377 4.596 ( 0.000 0.000 -18.275) 18.275 4.596 ( 0.000 0.000 18.275) 18.275 4.677 ( 0.000 0.000 -16.938) 16.938 4.677 ( 0.000 0.000 16.938) 16.938 4.943 ( 0.000 0.000 -0.958) 0.958 4.943 ( 0.000 0.000 0.958) 0.958 5.085 ( 0.000 0.000 -12.889) 12.889 5.085 ( 0.000 0.000 12.889) 12.889 5.464 ( 0.000 0.000 -8.537) 8.537 5.464 ( 0.000 0.000 8.537) 8.537 5.733 ( 0.000 0.000 -7.063) 7.063 5.733 ( 0.000 0.000 7.063) 7.063 5.796 ( 0.000 0.000 -0.433) 0.433 5.796 ( 0.000 0.000 0.433) 0.433 5.905 ( 0.000 0.000 -0.298) 0.298 5.905 ( 0.000 0.000 0.298) 0.298 5.962 ( 0.000 0.000 -26.244) 26.244 5.962 ( 0.000 0.000 26.244) 26.244 6.363 ( 0.000 0.000 -5.437) 5.437 6.363 ( 0.000 0.000 5.437) 5.437 6.740 ( 0.000 0.000 -5.235) 5.235 6.740 ( 0.000 0.000 5.235) 5.235 6.961 ( 0.000 0.000 -3.813) 3.813 6.961 ( 0.000 0.000 3.813) 3.813 7.035 ( 0.000 0.000 -17.673) 17.673 7.035 ( 0.000 0.000 17.673) 17.673 7.503 ( 0.000 0.000 -1.582) 1.582 7.503 ( 0.000 0.000 1.582) 1.582 7.678 ( 0.000 0.000 -9.702) 9.702 7.678 ( 0.000 0.000 9.702) 9.702 7.720 ( 0.000 0.000 -4.285) 4.285 7.720 ( 0.000 0.000 4.285) 4.285 8.008 ( 0.000 0.000 -9.770) 9.770 8.008 ( 0.000 0.000 9.770) 9.770 8.324 ( 0.000 0.000 -0.825) 0.825 8.324 ( 0.000 0.000 0.825) 0.825 8.498 ( 0.000 0.000 -4.521) 4.521 8.498 ( 0.000 0.000 4.521) 4.521 8.593 ( 0.000 0.000 -0.586) 0.586 8.593 ( 0.000 0.000 0.586) 0.586 8.824 ( 0.000 0.000 -3.914) 3.914 8.824 ( 0.000 0.000 3.914) 3.914 9.062 ( 0.000 0.000 -0.159) 0.159 9.062 ( 0.000 0.000 0.159) 0.159 9.342 ( 0.000 0.000 -1.488) 1.488 9.342 ( 0.000 0.000 1.488) 1.488 9.910 ( 0.000 0.000 -8.256) 8.256 9.910 ( 0.000 0.000 8.256) 8.256 11.046 ( 0.000 0.000 -3.166) 3.166 11.046 ( 0.000 0.000 3.166) 3.166 11.222 ( 0.000 0.000 -0.127) 0.127 11.222 ( 0.000 0.000 0.127) 0.127 11.271 ( 0.000 0.000 -1.145) 1.145 11.271 ( 0.000 0.000 1.145) 1.145 11.299 ( 0.000 0.000 -4.604) 4.604 11.299 ( 0.000 0.000 4.604) 4.604 11.316 ( 0.000 0.000 -3.357) 3.357 11.316 ( 0.000 0.000 3.357) 3.357 11.864 ( 0.000 0.000 -6.404) 6.404 11.864 ( 0.000 0.000 6.404) 6.404 12.456 ( 0.000 0.000 -0.083) 0.083 12.456 ( 0.000 0.000 0.083) 0.083 12.872 ( 0.000 0.000 -3.999) 3.999 12.872 ( 0.000 0.000 3.999) 3.999 ======================= Grid point 142 (50/60) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.188 ( -1.261 0.000 -1.307) 1.816 2.188 ( -1.261 0.000 1.307) 1.816 2.330 ( 2.706 0.000 -5.184) 5.848 2.330 ( 2.706 0.000 5.184) 5.848 2.463 ( 6.633 0.000 -13.573) 15.107 2.463 ( 6.633 0.000 13.573) 15.107 2.584 ( 3.191 0.000 -5.703) 6.535 2.584 ( 3.191 0.000 5.703) 6.535 2.650 ( -2.678 0.000 -6.872) 7.376 2.650 ( -2.678 0.000 6.872) 7.376 3.023 ( -3.116 0.000 -14.263) 14.599 3.023 ( -3.116 0.000 14.263) 14.599 3.181 ( -6.835 0.000 -8.586) 10.975 3.181 ( -6.835 0.000 8.586) 10.975 3.387 ( 1.414 0.000 -6.614) 6.763 3.387 ( 1.414 0.000 6.614) 6.763 3.948 ( 2.906 0.000 -2.253) 3.677 3.948 ( 2.906 0.000 2.253) 3.677 4.086 ( 8.545 0.000 -15.267) 17.495 4.086 ( 8.545 0.000 15.267) 17.495 4.485 ( -9.313 0.000 -17.058) 19.435 4.485 ( -9.313 0.000 17.058) 19.435 4.518 ( -11.323 0.000 -10.232) 15.261 4.518 ( -11.323 0.000 10.232) 15.261 5.018 ( 5.293 0.000 -3.132) 6.150 5.018 ( 5.293 0.000 3.132) 6.150 5.081 ( -2.548 0.000 -6.421) 6.908 5.081 ( -2.548 0.000 6.421) 6.908 5.535 ( 7.694 0.000 -7.664) 10.860 5.535 ( 7.694 0.000 7.664) 10.860 5.697 ( -2.832 0.000 -5.416) 6.112 5.697 ( -2.832 0.000 5.416) 6.112 5.785 ( -1.920 0.000 -2.578) 3.215 5.785 ( -1.920 0.000 2.578) 3.215 5.912 ( 0.504 0.000 -0.797) 0.943 5.912 ( 0.504 0.000 0.797) 0.943 6.083 ( 9.500 0.000 -18.258) 20.581 6.083 ( 9.500 0.000 18.258) 20.581 6.338 ( -2.091 0.000 -4.101) 4.603 6.338 ( -2.091 0.000 4.101) 4.603 6.776 ( 3.401 0.000 -5.137) 6.161 6.776 ( 3.401 0.000 5.137) 6.161 6.932 ( -2.854 0.000 -6.252) 6.872 6.932 ( -2.854 0.000 6.252) 6.872 7.017 ( -1.634 0.000 -14.890) 14.979 7.017 ( -1.634 0.000 14.890) 14.979 7.475 ( -1.928 0.000 -2.488) 3.148 7.475 ( -1.928 0.000 2.488) 3.148 7.655 ( -5.223 0.000 -3.789) 6.453 7.655 ( -5.223 0.000 3.789) 6.453 7.709 ( 2.136 0.000 -5.751) 6.135 7.709 ( 2.136 0.000 5.751) 6.135 7.998 ( -1.190 0.000 -7.762) 7.852 7.998 ( -1.190 0.000 7.762) 7.852 8.320 ( 2.297 0.000 -1.234) 2.608 8.320 ( 2.297 0.000 1.234) 2.608 8.505 ( -2.130 0.000 -4.683) 5.144 8.505 ( -2.130 0.000 4.683) 5.144 8.591 ( -0.209 0.000 -0.421) 0.470 8.591 ( -0.209 0.000 0.421) 0.470 8.919 ( 8.746 0.000 -3.271) 9.338 8.919 ( 8.746 0.000 3.271) 9.338 9.063 ( 0.052 0.000 -0.119) 0.130 9.063 ( 0.052 0.000 0.119) 0.130 9.321 ( -2.503 0.000 -2.887) 3.821 9.321 ( -2.503 0.000 2.887) 3.821 9.890 ( -1.628 0.000 -6.287) 6.495 9.890 ( -1.628 0.000 6.287) 6.495 11.044 ( -0.140 0.000 -2.208) 2.212 11.044 ( -0.140 0.000 2.208) 2.212 11.236 ( 1.312 0.000 -1.209) 1.784 11.236 ( 1.312 0.000 1.209) 1.784 11.279 ( 0.544 0.000 -0.753) 0.929 11.279 ( 0.544 0.000 0.753) 0.929 11.300 ( 0.083 0.000 -3.225) 3.226 11.300 ( 0.083 0.000 3.225) 3.226 11.306 ( -0.902 0.000 -2.984) 3.117 11.306 ( -0.902 0.000 2.984) 3.117 11.852 ( -0.942 0.000 -4.644) 4.739 11.852 ( -0.942 0.000 4.644) 4.739 12.482 ( 2.251 0.000 -0.423) 2.290 12.482 ( 2.251 0.000 0.423) 2.290 12.840 ( -2.758 0.000 -3.000) 4.075 12.840 ( -2.758 0.000 3.000) 4.075 ======================= Grid point 144 (51/60) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.172 ( 0.000 0.000 0.000) 0.000 2.172 ( 0.000 0.000 0.000) 0.000 2.366 ( 0.000 0.000 0.000) 0.000 2.366 ( 0.000 0.000 0.000) 0.000 2.505 ( 0.000 0.000 0.000) 0.000 2.505 ( 0.000 0.000 0.000) 0.000 2.628 ( 0.000 0.000 -0.000) 0.000 2.628 ( 0.000 0.000 0.000) 0.000 2.684 ( 0.000 0.000 0.000) 0.000 2.684 ( 0.000 0.000 0.000) 0.000 2.963 ( 0.000 0.000 -0.000) 0.000 2.963 ( 0.000 0.000 0.000) 0.000 3.092 ( 0.000 0.000 0.000) 0.000 3.092 ( 0.000 0.000 0.000) 0.000 3.392 ( 0.000 0.000 0.000) 0.000 3.392 ( 0.000 0.000 0.000) 0.000 3.998 ( 0.000 0.000 0.000) 0.000 3.998 ( 0.000 0.000 0.000) 0.000 4.280 ( -0.000 0.000 -0.000) 0.000 4.280 ( -0.000 0.000 0.000) 0.000 4.284 ( -0.000 0.000 -0.000) 0.000 4.284 ( 0.000 0.000 0.000) 0.000 4.381 ( -0.000 0.000 0.000) 0.000 4.381 ( 0.000 0.000 0.000) 0.000 5.040 ( 0.000 0.000 0.000) 0.000 5.040 ( 0.000 0.000 0.000) 0.000 5.080 ( 0.000 0.000 0.000) 0.000 5.080 ( 0.000 0.000 0.000) 0.000 5.661 ( 0.000 0.000 0.000) 0.000 5.661 ( 0.000 0.000 0.000) 0.000 5.686 ( -0.000 0.000 0.000) 0.000 5.686 ( -0.000 0.000 0.000) 0.000 5.710 ( 0.000 0.000 -0.000) 0.000 5.710 ( 0.000 0.000 -0.000) 0.000 5.918 ( 0.000 0.000 0.000) 0.000 5.918 ( 0.000 0.000 0.000) 0.000 6.204 ( 0.000 0.000 -0.000) 0.000 6.204 ( -0.000 0.000 0.000) 0.000 6.308 ( 0.000 0.000 -0.000) 0.000 6.308 ( 0.000 0.000 0.000) 0.000 6.856 ( 0.000 0.000 -0.000) 0.000 6.856 ( -0.000 0.000 0.000) 0.000 6.860 ( -0.000 0.000 -0.000) 0.000 6.860 ( 0.000 0.000 0.000) 0.000 6.993 ( 0.000 0.000 0.000) 0.000 6.993 ( 0.000 0.000 0.000) 0.000 7.454 ( 0.000 0.000 0.000) 0.000 7.454 ( 0.000 0.000 0.000) 0.000 7.589 ( 0.000 0.000 0.000) 0.000 7.589 ( 0.000 0.000 0.000) 0.000 7.733 ( 0.000 0.000 0.000) 0.000 7.733 ( 0.000 0.000 0.000) 0.000 7.981 ( 0.000 0.000 0.000) 0.000 7.981 ( 0.000 0.000 0.000) 0.000 8.402 ( -0.000 0.000 0.000) 0.000 8.402 ( 0.000 0.000 0.000) 0.000 8.426 ( -0.000 0.000 -0.000) 0.000 8.426 ( 0.000 0.000 0.000) 0.000 8.588 ( 0.000 0.000 0.000) 0.000 8.588 ( 0.000 0.000 0.000) 0.000 9.050 ( -0.000 0.000 0.000) 0.000 9.050 ( 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 9.267 ( 0.000 0.000 0.000) 0.000 9.267 ( 0.000 0.000 0.000) 0.000 9.870 ( 0.000 0.000 0.000) 0.000 9.870 ( 0.000 0.000 0.000) 0.000 11.043 ( 0.000 0.000 0.000) 0.000 11.043 ( 0.000 0.000 0.000) 0.000 11.262 ( -0.000 0.000 0.000) 0.000 11.262 ( 0.000 0.000 0.000) 0.000 11.274 ( 0.000 0.000 -0.000) 0.000 11.274 ( -0.000 0.000 0.000) 0.000 11.297 ( 0.000 0.000 0.000) 0.000 11.297 ( 0.000 0.000 0.000) 0.000 11.301 ( 0.000 0.000 0.000) 0.000 11.301 ( 0.000 0.000 0.000) 0.000 11.841 ( 0.000 0.000 0.000) 0.000 11.841 ( 0.000 0.000 0.000) 0.000 12.513 ( 0.000 0.000 0.000) 0.000 12.513 ( 0.000 0.000 0.000) 0.000 12.802 ( 0.000 0.000 0.000) 0.000 12.802 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 150 (52/60) ======================= q-point: ( 0.00 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.322 ( 0.000 4.807 -3.904) 6.193 2.322 ( 0.000 4.807 3.904) 6.193 2.416 ( 0.000 9.815 -11.459) 15.088 2.416 ( 0.000 9.815 11.459) 15.088 2.461 ( 0.000 15.822 -9.214) 18.309 2.461 ( 0.000 15.822 9.214) 18.309 2.628 ( 0.000 8.002 -3.672) 8.805 2.628 ( 0.000 8.002 3.672) 8.805 2.751 ( 0.000 4.492 -5.969) 7.470 2.751 ( 0.000 4.492 5.969) 7.470 3.006 ( 0.000 -4.135 -11.702) 12.411 3.006 ( 0.000 -4.135 11.702) 12.411 3.281 ( 0.000 1.436 -10.140) 10.241 3.281 ( 0.000 1.436 10.140) 10.241 3.375 ( 0.000 1.858 -7.418) 7.647 3.375 ( 0.000 1.858 7.418) 7.647 3.836 ( 0.000 -7.319 -2.776) 7.828 3.836 ( 0.000 -7.319 2.776) 7.828 3.983 ( 0.000 -1.597 -7.080) 7.258 3.983 ( 0.000 -1.597 7.080) 7.258 4.409 ( 0.000 -13.865 -14.823) 20.297 4.409 ( 0.000 -13.865 14.823) 20.297 4.712 ( 0.000 -1.842 -19.704) 19.790 4.712 ( 0.000 -1.842 19.704) 19.790 4.977 ( 0.000 3.866 -1.556) 4.168 4.977 ( 0.000 3.866 1.556) 4.168 5.140 ( 0.000 4.117 -16.009) 16.530 5.140 ( 0.000 4.117 16.009) 16.530 5.454 ( 0.000 -0.483 -7.301) 7.317 5.454 ( 0.000 -0.483 7.301) 7.317 5.682 ( 0.000 -1.544 -6.833) 7.005 5.682 ( 0.000 -1.544 6.833) 7.005 5.780 ( 0.000 0.493 -3.348) 3.384 5.780 ( 0.000 0.493 3.348) 3.384 5.945 ( 0.000 3.363 -7.300) 8.037 5.945 ( 0.000 3.363 7.300) 8.037 6.149 ( 0.000 7.474 -7.219) 10.391 6.149 ( 0.000 7.474 7.219) 10.391 6.305 ( 0.000 2.334 -6.676) 7.072 6.305 ( 0.000 2.334 6.676) 7.072 6.745 ( 0.000 -0.749 -7.119) 7.158 6.745 ( 0.000 -0.749 7.119) 7.158 6.967 ( 0.000 -1.657 -1.219) 2.058 6.967 ( 0.000 -1.657 1.219) 2.058 7.084 ( 0.000 6.375 -12.615) 14.134 7.084 ( 0.000 6.375 12.615) 14.134 7.490 ( 0.000 -1.909 -3.129) 3.665 7.490 ( 0.000 -1.909 3.129) 3.665 7.610 ( 0.000 -3.955 -6.412) 7.534 7.610 ( 0.000 -3.955 6.412) 7.534 7.729 ( 0.000 0.192 -4.596) 4.600 7.729 ( 0.000 0.192 4.596) 4.600 8.043 ( 0.000 2.245 -8.237) 8.537 8.043 ( 0.000 2.245 8.237) 8.537 8.297 ( 0.000 -2.802 -1.199) 3.048 8.297 ( 0.000 -2.802 1.199) 3.048 8.455 ( 0.000 -3.664 -3.931) 5.374 8.455 ( 0.000 -3.664 3.931) 5.374 8.561 ( 0.000 -3.743 -0.686) 3.805 8.561 ( 0.000 -3.743 0.686) 3.805 8.812 ( 0.000 -1.285 -4.190) 4.382 8.812 ( 0.000 -1.285 4.190) 4.382 9.095 ( 0.000 3.193 -0.784) 3.288 9.095 ( 0.000 3.193 0.784) 3.288 9.355 ( 0.000 1.308 -1.356) 1.884 9.355 ( 0.000 1.308 1.356) 1.884 9.808 ( 0.000 -9.726 -8.470) 12.897 9.808 ( 0.000 -9.726 8.470) 12.897 11.101 ( 0.000 4.081 -3.407) 5.316 11.101 ( 0.000 4.081 3.407) 5.316 11.186 ( 0.000 -1.284 -1.401) 1.901 11.186 ( 0.000 -1.284 1.401) 1.901 11.270 ( 0.000 0.388 -1.519) 1.567 11.270 ( 0.000 0.388 1.519) 1.567 11.324 ( 0.000 1.365 -1.798) 2.258 11.324 ( 0.000 1.365 1.798) 2.258 11.391 ( 0.000 6.624 -3.273) 7.388 11.391 ( 0.000 6.624 3.273) 7.388 11.821 ( 0.000 -4.170 -6.037) 7.337 11.821 ( 0.000 -4.170 6.037) 7.337 12.447 ( 0.000 -0.875 -0.067) 0.878 12.447 ( 0.000 -0.875 0.067) 0.878 12.821 ( 0.000 -4.957 -3.454) 6.042 12.821 ( 0.000 -4.957 3.454) 6.042 ======================= Grid point 152 (53/60) ======================= q-point: ( 0.25 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.357 ( 3.157 5.000 -3.953) 7.113 2.357 ( 3.157 5.000 3.953) 7.113 2.423 ( -1.133 17.480 -7.753) 19.156 2.423 ( -1.133 17.480 7.753) 19.156 2.467 ( 2.144 2.960 -6.864) 7.776 2.467 ( 2.144 2.960 6.864) 7.776 2.654 ( -0.444 5.911 -3.882) 7.086 2.654 ( -0.444 5.911 3.882) 7.086 2.705 ( -0.589 5.783 -6.932) 9.047 2.705 ( -0.589 5.783 6.932) 9.047 2.998 ( -1.136 -1.457 -10.315) 10.480 2.998 ( -1.136 -1.457 10.315) 10.480 3.216 ( -4.535 3.169 -10.729) 12.072 3.216 ( -4.535 3.169 10.729) 12.072 3.411 ( 1.932 2.209 -6.403) 7.043 3.411 ( 1.932 2.209 6.403) 7.043 3.882 ( 4.150 -6.216 -3.478) 8.244 3.882 ( 4.150 -6.216 3.478) 8.244 4.045 ( 5.397 -3.940 -8.987) 11.199 4.045 ( 5.397 -3.940 8.987) 11.199 4.303 ( -8.379 -12.247 -11.890) 19.015 4.303 ( -8.379 -12.247 11.890) 19.015 4.596 ( -8.898 0.975 -9.743) 13.231 4.596 ( -8.898 0.975 9.743) 13.231 5.054 ( 5.693 3.746 -2.170) 7.152 5.054 ( 5.693 3.746 2.170) 7.152 5.132 ( -1.507 4.394 -7.382) 8.721 5.132 ( -1.507 4.394 7.382) 8.721 5.474 ( 1.690 -2.603 -3.555) 4.719 5.474 ( 1.690 -2.603 3.555) 4.719 5.694 ( 0.086 -0.567 -9.117) 9.135 5.694 ( 0.086 -0.567 9.117) 9.135 5.800 ( 2.867 -2.140 -4.155) 5.483 5.800 ( 2.867 -2.140 4.155) 5.483 5.932 ( -1.684 4.650 -3.289) 5.939 5.932 ( -1.684 4.650 3.289) 5.939 6.218 ( 5.343 3.357 -2.669) 6.851 6.218 ( 5.343 3.357 2.669) 6.851 6.305 ( 0.329 6.181 -6.877) 9.253 6.305 ( 0.329 6.181 6.877) 9.253 6.745 ( 0.572 -2.835 -3.105) 4.244 6.745 ( 0.572 -2.835 3.105) 4.244 6.917 ( -4.361 -1.750 -10.696) 11.683 6.917 ( -4.361 -1.750 10.696) 11.683 7.102 ( 1.248 7.428 -8.702) 11.509 7.102 ( 1.248 7.428 8.702) 11.509 7.491 ( 0.707 0.816 -3.210) 3.386 7.491 ( 0.707 0.816 3.210) 3.386 7.631 ( 0.815 -4.360 -4.382) 6.235 7.631 ( 0.815 -4.360 4.382) 6.235 7.685 ( -3.918 1.071 -4.799) 6.287 7.685 ( -3.918 1.071 4.799) 6.287 7.993 ( -3.378 -0.766 -7.212) 8.000 7.993 ( -3.378 -0.766 7.212) 8.000 8.301 ( 2.068 -2.453 -1.266) 3.449 8.301 ( 2.068 -2.453 1.266) 3.449 8.458 ( -1.444 -3.538 -4.033) 5.556 8.458 ( -1.444 -3.538 4.033) 5.556 8.558 ( -0.398 -4.234 -0.204) 4.257 8.558 ( -0.398 -4.234 0.204) 4.257 8.896 ( 6.686 -1.633 -2.901) 7.469 8.896 ( 6.686 -1.633 2.901) 7.469 9.112 ( 2.216 4.217 -1.551) 5.010 9.112 ( 2.216 4.217 1.551) 5.010 9.338 ( -2.113 1.644 -2.468) 3.641 9.338 ( -2.113 1.644 2.468) 3.641 9.777 ( -2.458 -10.580 -6.678) 12.750 9.777 ( -2.458 -10.580 6.678) 12.750 11.098 ( -0.243 4.006 -2.327) 4.639 11.098 ( -0.243 4.006 2.327) 4.639 11.200 ( 1.180 -1.561 -1.376) 2.392 11.200 ( 1.180 -1.561 1.376) 2.392 11.280 ( 0.846 0.576 -1.623) 1.919 11.280 ( 0.846 0.576 1.623) 1.919 11.317 ( -0.698 2.130 -1.566) 2.734 11.317 ( -0.698 2.130 1.566) 2.734 11.392 ( 0.068 6.312 -2.132) 6.663 11.392 ( 0.068 6.312 2.132) 6.663 11.809 ( -1.027 -4.293 -4.424) 6.250 11.809 ( -1.027 -4.293 4.424) 6.250 12.470 ( 2.033 -1.104 -0.363) 2.341 12.470 ( 2.033 -1.104 0.363) 2.341 12.793 ( -2.437 -4.607 -2.599) 5.824 12.793 ( -2.437 -4.607 2.599) 5.824 ======================= Grid point 154 (54/60) ======================= q-point: (-0.50 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.380 ( -0.000 16.910 -0.000) 16.910 2.380 ( 0.000 16.910 0.000) 16.910 2.445 ( -0.000 7.779 -0.000) 7.779 2.445 ( 0.000 7.779 0.000) 7.779 2.470 ( 0.000 -2.573 -0.000) 2.573 2.470 ( 0.000 -2.573 0.000) 2.573 2.663 ( 0.000 1.625 -0.000) 1.625 2.663 ( 0.000 1.625 -0.000) 1.625 2.688 ( -0.000 4.899 0.000) 4.899 2.688 ( 0.000 4.899 0.000) 4.899 2.992 ( -0.000 3.197 0.000) 3.197 2.992 ( 0.000 3.197 0.000) 3.197 3.162 ( 0.000 5.497 0.000) 5.497 3.162 ( 0.000 5.497 0.000) 5.497 3.423 ( 0.000 3.005 0.000) 3.005 3.423 ( 0.000 3.005 0.000) 3.005 3.954 ( 0.000 -4.323 0.000) 4.323 3.954 ( 0.000 -4.323 0.000) 4.323 4.108 ( 0.000 -11.950 -0.000) 11.950 4.108 ( -0.000 -11.950 0.000) 11.950 4.200 ( 0.000 -7.333 -0.000) 7.333 4.200 ( 0.000 -7.333 0.000) 7.333 4.480 ( -0.000 3.418 0.000) 3.418 4.480 ( 0.000 3.418 0.000) 3.418 5.105 ( 0.000 6.132 0.000) 6.132 5.105 ( 0.000 6.132 0.000) 6.132 5.126 ( 0.000 4.579 -0.000) 4.579 5.126 ( 0.000 4.579 0.000) 4.579 5.488 ( 0.000 -6.340 0.000) 6.340 5.488 ( 0.000 -6.340 0.000) 6.340 5.701 ( 0.000 -0.630 0.000) 0.630 5.701 ( 0.000 -0.630 0.000) 0.630 5.848 ( 0.000 -4.980 -0.000) 4.980 5.848 ( -0.000 -4.980 0.000) 4.980 5.896 ( 0.000 7.637 -0.000) 7.637 5.896 ( 0.000 7.637 0.000) 7.637 6.266 ( 0.000 -1.245 0.000) 1.245 6.266 ( -0.000 -1.245 0.000) 1.245 6.329 ( 0.000 10.553 -0.000) 10.553 6.329 ( 0.000 10.553 0.000) 10.553 6.773 ( -0.000 -5.138 -0.000) 5.138 6.773 ( 0.000 -5.138 -0.000) 5.138 6.844 ( 0.000 -1.475 0.000) 1.475 6.844 ( 0.000 -1.475 0.000) 1.475 7.116 ( 0.000 9.062 0.000) 9.062 7.116 ( 0.000 9.062 0.000) 9.062 7.520 ( -0.000 5.847 -0.000) 5.847 7.520 ( 0.000 5.847 0.000) 5.847 7.584 ( 0.000 -2.124 0.000) 2.124 7.584 ( 0.000 -2.124 0.000) 2.124 7.665 ( 0.000 -4.104 0.000) 4.104 7.665 ( 0.000 -4.104 0.000) 4.104 7.959 ( 0.000 -2.228 0.000) 2.228 7.959 ( 0.000 -2.228 0.000) 2.228 8.353 ( 0.000 -6.426 0.000) 6.426 8.353 ( 0.000 -6.426 0.000) 6.426 8.414 ( -0.000 0.720 0.000) 0.720 8.414 ( 0.000 0.720 0.000) 0.720 8.552 ( 0.000 -4.689 0.000) 4.689 8.552 ( 0.000 -4.689 0.000) 4.689 8.972 ( 0.000 -3.119 0.000) 3.119 8.972 ( 0.000 -3.119 0.000) 3.119 9.171 ( -0.000 6.294 0.000) 6.294 9.171 ( 0.000 6.294 0.000) 6.294 9.287 ( 0.000 1.615 0.000) 1.615 9.287 ( 0.000 1.615 0.000) 1.615 9.746 ( 0.000 -11.628 0.000) 11.628 9.746 ( 0.000 -11.628 0.000) 11.628 11.095 ( 0.000 3.969 0.000) 3.969 11.095 ( 0.000 3.969 0.000) 3.969 11.216 ( 0.000 -2.218 0.000) 2.218 11.216 ( 0.000 -2.218 0.000) 2.218 11.294 ( 0.000 0.429 -0.000) 0.429 11.294 ( 0.000 0.429 -0.000) 0.429 11.304 ( -0.000 3.565 0.000) 3.565 11.304 ( 0.000 3.565 0.000) 3.565 11.393 ( 0.000 6.025 0.000) 6.025 11.393 ( 0.000 6.025 0.000) 6.025 11.796 ( 0.000 -4.439 0.000) 4.439 11.796 ( 0.000 -4.439 0.000) 4.439 12.498 ( 0.000 -1.381 0.000) 1.381 12.498 ( 0.000 -1.381 0.000) 1.381 12.760 ( 0.000 -4.203 0.000) 4.203 12.760 ( 0.000 -4.203 0.000) 4.203 ======================= Grid point 160 (55/60) ======================= q-point: ( 0.00 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.432 ( 0.000 6.723 -4.756) 8.235 2.432 ( 0.000 6.723 4.756) 8.235 2.542 ( 0.000 5.527 -5.715) 7.951 2.542 ( 0.000 5.527 5.715) 7.951 2.781 ( 0.000 9.166 -1.005) 9.221 2.781 ( 0.000 9.166 1.005) 9.221 2.837 ( 0.000 6.985 -6.420) 9.487 2.837 ( 0.000 6.985 6.420) 9.487 2.922 ( 0.000 -2.936 -7.069) 7.654 2.922 ( 0.000 -2.936 7.069) 7.654 2.963 ( 0.000 22.026 -1.674) 22.089 2.963 ( 0.000 22.026 1.674) 22.089 3.320 ( 0.000 2.935 -10.387) 10.794 3.320 ( 0.000 2.935 10.387) 10.794 3.425 ( 0.000 3.185 -7.410) 8.066 3.425 ( 0.000 3.185 7.410) 8.066 3.686 ( 0.000 -6.814 -4.637) 8.242 3.686 ( 0.000 -6.814 4.637) 8.242 3.932 ( 0.000 -3.282 -2.096) 3.894 3.932 ( 0.000 -3.282 2.096) 3.894 4.135 ( 0.000 -13.055 -9.657) 16.238 4.135 ( 0.000 -13.055 9.657) 16.238 4.576 ( 0.000 -11.727 -20.091) 23.263 4.576 ( 0.000 -11.727 20.091) 23.263 5.078 ( 0.000 5.516 -0.093) 5.517 5.078 ( 0.000 5.516 0.093) 5.517 5.181 ( 0.000 0.150 -15.257) 15.258 5.181 ( 0.000 0.150 15.257) 15.258 5.487 ( 0.000 4.172 -4.748) 6.321 5.487 ( 0.000 4.172 4.748) 6.321 5.659 ( 0.000 -1.427 -8.298) 8.420 5.659 ( 0.000 -1.427 8.298) 8.420 5.860 ( 0.000 6.143 -4.496) 7.613 5.860 ( 0.000 6.143 4.496) 7.613 6.011 ( 0.000 4.105 -1.983) 4.559 6.011 ( 0.000 4.105 1.983) 4.559 6.090 ( 0.000 -4.637 -2.126) 5.101 6.090 ( 0.000 -4.637 2.126) 5.101 6.541 ( 0.000 6.020 -7.934) 9.960 6.541 ( 0.000 6.020 7.934) 9.960 6.714 ( 0.000 2.723 -6.748) 7.277 6.714 ( 0.000 2.723 6.748) 7.277 6.915 ( 0.000 -1.005 -7.055) 7.126 6.915 ( 0.000 -1.005 7.055) 7.126 7.243 ( 0.000 8.627 -4.755) 9.851 7.243 ( 0.000 8.627 4.755) 9.851 7.465 ( 0.000 0.105 -3.564) 3.566 7.465 ( 0.000 0.105 3.564) 3.566 7.552 ( 0.000 -2.596 -3.275) 4.179 7.552 ( 0.000 -2.596 3.275) 4.179 7.724 ( 0.000 -0.616 -5.872) 5.904 7.724 ( 0.000 -0.616 5.872) 5.904 8.065 ( 0.000 0.350 -8.438) 8.445 8.065 ( 0.000 0.350 8.438) 8.445 8.230 ( 0.000 -3.973 -1.997) 4.447 8.230 ( 0.000 -3.973 1.997) 4.447 8.355 ( 0.000 -7.648 -2.929) 8.189 8.355 ( 0.000 -7.648 2.929) 8.189 8.472 ( 0.000 -3.890 -0.020) 3.890 8.472 ( 0.000 -3.890 0.020) 3.890 8.774 ( 0.000 -2.582 -4.764) 5.419 8.774 ( 0.000 -2.582 4.764) 5.419 9.168 ( 0.000 3.824 -3.175) 4.970 9.168 ( 0.000 3.824 3.175) 4.970 9.385 ( 0.000 1.614 -1.614) 2.283 9.385 ( 0.000 1.614 1.614) 2.283 9.590 ( 0.000 -11.313 -9.736) 14.926 9.590 ( 0.000 -11.313 9.736) 14.926 11.139 ( 0.000 0.570 -1.455) 1.563 11.139 ( 0.000 0.570 1.455) 1.563 11.192 ( 0.000 0.552 -1.769) 1.853 11.192 ( 0.000 0.552 1.769) 1.853 11.290 ( 0.000 1.658 -2.340) 2.868 11.290 ( 0.000 1.658 2.340) 2.868 11.387 ( 0.000 4.934 -0.422) 4.952 11.387 ( 0.000 4.934 0.422) 4.952 11.513 ( 0.000 4.927 -0.421) 4.945 11.513 ( 0.000 4.927 0.421) 4.945 11.726 ( 0.000 -4.628 -3.883) 6.041 11.726 ( 0.000 -4.628 3.883) 6.041 12.430 ( 0.000 -0.643 -0.068) 0.646 12.430 ( 0.000 -0.643 0.068) 0.646 12.702 ( 0.000 -6.801 -2.287) 7.175 12.702 ( 0.000 -6.801 2.287) 7.175 ======================= Grid point 162 (56/60) ======================= q-point: ( 0.25 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.397 ( -1.000 2.013 -4.105) 4.680 2.397 ( -1.000 2.013 4.105) 4.680 2.530 ( -3.394 1.480 -3.860) 5.348 2.530 ( -3.394 1.480 3.860) 5.348 2.753 ( -1.930 10.915 -1.875) 11.242 2.753 ( -1.930 10.915 1.875) 11.242 2.819 ( -1.809 5.920 -3.226) 6.980 2.819 ( -1.809 5.920 3.226) 6.980 2.907 ( 1.630 15.138 -6.647) 16.613 2.907 ( 1.630 15.138 6.647) 16.613 3.037 ( 4.088 10.451 -5.345) 12.430 3.037 ( 4.088 10.451 5.345) 12.430 3.285 ( -2.613 3.740 -9.436) 10.482 3.285 ( -2.613 3.740 9.436) 10.482 3.465 ( 2.992 3.460 -5.260) 6.971 3.465 ( 2.992 3.460 5.260) 6.971 3.743 ( 4.741 -7.406 -8.173) 12.005 3.743 ( 4.741 -7.406 8.173) 12.005 3.951 ( 0.321 -5.455 -2.827) 6.152 3.951 ( 0.321 -5.455 2.827) 6.152 4.061 ( -4.672 -11.363 -8.763) 15.091 4.061 ( -4.672 -11.363 8.763) 15.091 4.513 ( -5.240 -9.606 -11.413) 15.811 4.513 ( -5.240 -9.606 11.413) 15.811 5.143 ( 5.929 4.710 -1.191) 7.665 5.143 ( 5.929 4.710 1.191) 7.665 5.225 ( 2.849 5.242 -9.449) 11.175 5.225 ( 2.849 5.242 9.449) 11.175 5.483 ( -1.758 3.028 -3.377) 4.865 5.483 ( -1.758 3.028 3.377) 4.865 5.673 ( 2.380 -2.130 -10.593) 11.064 5.673 ( 2.380 -2.130 10.593) 11.064 5.782 ( -4.365 1.171 -1.857) 4.886 5.782 ( -4.365 1.171 1.857) 4.886 5.951 ( -4.521 -2.623 -5.395) 7.511 5.951 ( -4.521 -2.623 5.395) 7.511 6.229 ( 9.019 2.833 -2.053) 9.673 6.229 ( 9.019 2.833 2.053) 9.673 6.524 ( -1.809 3.646 -6.222) 7.435 6.524 ( -1.809 3.646 6.222) 7.435 6.721 ( 0.882 5.102 -5.270) 7.388 6.721 ( 0.882 5.102 5.270) 7.388 6.882 ( -3.027 0.302 -10.709) 11.132 6.882 ( -3.027 0.302 10.709) 11.132 7.254 ( 1.716 7.312 -4.595) 8.804 7.254 ( 1.716 7.312 4.595) 8.804 7.483 ( 0.282 -1.576 -2.667) 3.110 7.483 ( 0.282 -1.576 2.667) 3.110 7.570 ( 2.321 -1.116 -2.590) 3.652 7.570 ( 2.321 -1.116 2.590) 3.652 7.718 ( -0.923 1.611 -5.382) 5.693 7.718 ( -0.923 1.611 5.382) 5.693 7.976 ( -6.530 -0.322 -6.212) 9.018 7.976 ( -6.530 -0.322 6.212) 9.018 8.229 ( -0.013 -4.050 -2.433) 4.724 8.229 ( -0.013 -4.050 2.433) 4.724 8.365 ( 1.138 -8.191 -2.372) 8.603 8.365 ( 1.138 -8.191 2.372) 8.603 8.448 ( -2.036 -4.808 -0.276) 5.229 8.448 ( -2.036 -4.808 0.276) 5.229 8.866 ( 6.646 -1.537 -2.553) 7.284 8.866 ( 6.646 -1.537 2.553) 7.284 9.189 ( 2.730 2.752 -5.487) 6.718 9.189 ( 2.730 2.752 5.487) 6.718 9.373 ( -1.845 1.609 -2.712) 3.654 9.373 ( -1.845 1.609 2.712) 3.654 9.548 ( -3.501 -11.090 -8.192) 14.225 9.548 ( -3.501 -11.090 8.192) 14.225 11.144 ( 0.386 0.968 -2.296) 2.522 11.144 ( 0.386 0.968 2.296) 2.522 11.190 ( -0.154 -0.030 -2.530) 2.534 11.190 ( -0.154 -0.030 2.530) 2.534 11.302 ( 1.014 1.851 -2.180) 3.035 11.302 ( 1.014 1.851 2.180) 3.035 11.397 ( 0.822 5.425 -0.747) 5.537 11.397 ( 0.822 5.425 0.747) 5.537 11.511 ( -0.177 5.147 -0.790) 5.210 11.511 ( -0.177 5.147 0.790) 5.210 11.708 ( -1.582 -5.292 -3.037) 6.303 11.708 ( -1.582 -5.292 3.037) 6.303 12.449 ( 1.662 -0.805 -0.284) 1.868 12.449 ( 1.662 -0.805 0.284) 1.868 12.681 ( -1.829 -6.471 -1.751) 6.948 12.681 ( -1.829 -6.471 1.751) 6.948 ======================= Grid point 164 (57/60) ======================= q-point: (-0.50 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.426 ( 0.000 -1.799 -0.000) 1.799 2.426 ( -0.000 -1.799 0.000) 1.799 2.442 ( 0.000 -1.924 -0.000) 1.924 2.442 ( 0.000 -1.924 0.000) 1.924 2.736 ( 0.000 12.981 0.000) 12.981 2.736 ( 0.000 12.981 0.000) 12.981 2.790 ( 0.000 5.513 -0.000) 5.513 2.790 ( 0.000 5.513 -0.000) 5.513 2.937 ( 0.000 23.221 0.000) 23.221 2.937 ( 0.000 23.221 0.000) 23.221 3.089 ( -0.000 6.559 0.000) 6.559 3.089 ( 0.000 6.559 0.000) 6.559 3.251 ( 0.000 3.723 0.000) 3.723 3.251 ( 0.000 3.723 0.000) 3.723 3.496 ( 0.000 4.123 0.000) 4.123 3.496 ( 0.000 4.123 0.000) 4.123 3.848 ( -0.000 -6.100 0.000) 6.100 3.848 ( 0.000 -6.100 0.000) 6.100 3.873 ( -0.000 -11.924 0.000) 11.924 3.873 ( 0.000 -11.924 0.000) 11.924 4.047 ( 0.000 -7.268 -0.000) 7.268 4.047 ( 0.000 -7.268 -0.000) 7.268 4.444 ( 0.000 -7.561 0.000) 7.561 4.444 ( 0.000 -7.561 0.000) 7.561 5.235 ( -0.000 6.113 -0.000) 6.113 5.235 ( 0.000 6.113 0.000) 6.113 5.252 ( 0.000 8.884 -0.000) 8.884 5.252 ( 0.000 8.884 0.000) 8.884 5.437 ( -0.000 0.589 0.000) 0.589 5.437 ( 0.000 0.589 0.000) 0.589 5.702 ( 0.000 1.022 0.000) 1.022 5.702 ( 0.000 1.022 0.000) 1.022 5.770 ( -0.000 -3.413 -0.000) 3.413 5.770 ( 0.000 -3.413 0.000) 3.413 5.874 ( 0.000 -6.758 0.000) 6.758 5.874 ( 0.000 -6.758 0.000) 6.758 6.342 ( 0.000 5.073 0.000) 5.073 6.342 ( -0.000 5.073 0.000) 5.073 6.491 ( 0.000 2.002 0.000) 2.002 6.491 ( 0.000 2.002 0.000) 2.002 6.740 ( -0.000 3.577 -0.000) 3.577 6.740 ( 0.000 3.577 0.000) 3.577 6.835 ( 0.000 3.578 -0.000) 3.578 6.835 ( 0.000 3.578 0.000) 3.578 7.289 ( 0.000 8.131 -0.000) 8.131 7.289 ( 0.000 8.131 0.000) 8.131 7.467 ( -0.000 -6.842 0.000) 6.842 7.467 ( 0.000 -6.842 0.000) 6.842 7.627 ( -0.000 4.151 -0.000) 4.151 7.627 ( 0.000 4.151 0.000) 4.151 7.680 ( -0.000 3.607 0.000) 3.607 7.680 ( 0.000 3.607 0.000) 3.607 7.904 ( 0.000 -2.950 -0.000) 2.950 7.904 ( 0.000 -2.950 0.000) 2.950 8.229 ( 0.000 -5.124 0.000) 5.124 8.229 ( 0.000 -5.124 0.000) 5.124 8.396 ( -0.000 -10.946 0.000) 10.946 8.396 ( 0.000 -10.946 0.000) 10.946 8.408 ( -0.000 -1.767 -0.000) 1.767 8.408 ( 0.000 -1.767 -0.000) 1.767 8.941 ( 0.000 -0.162 -0.000) 0.162 8.941 ( 0.000 -0.162 0.000) 0.162 9.286 ( -0.000 -4.219 0.000) 4.219 9.286 ( 0.000 -4.219 0.000) 4.219 9.290 ( -0.000 5.755 -0.000) 5.755 9.290 ( 0.000 5.755 -0.000) 5.755 9.505 ( 0.000 -9.914 0.000) 9.914 9.505 ( 0.000 -9.914 0.000) 9.914 11.149 ( -0.000 1.549 -0.000) 1.549 11.149 ( 0.000 1.549 -0.000) 1.549 11.188 ( -0.000 -0.816 0.000) 0.816 11.188 ( 0.000 -0.816 0.000) 0.816 11.316 ( 0.000 2.092 0.000) 2.092 11.316 ( 0.000 2.092 0.000) 2.092 11.408 ( 0.000 5.996 0.000) 5.996 11.408 ( 0.000 5.996 0.000) 5.996 11.508 ( 0.000 5.500 -0.000) 5.500 11.508 ( 0.000 5.500 0.000) 5.500 11.687 ( 0.000 -6.201 0.000) 6.201 11.687 ( 0.000 -6.201 0.000) 6.201 12.472 ( 0.000 -0.951 0.000) 0.951 12.472 ( 0.000 -0.951 0.000) 0.951 12.655 ( 0.000 -6.156 0.000) 6.156 12.655 ( 0.000 -6.156 0.000) 6.156 ======================= Grid point 170 (58/60) ======================= q-point: ( 0.00 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.558 ( 0.000 5.436 -1.435) 5.622 2.558 ( 0.000 5.436 1.435) 5.622 2.612 ( 0.000 1.098 -4.193) 4.335 2.612 ( 0.000 1.098 4.193) 4.335 2.823 ( 0.000 -2.018 -4.127) 4.594 2.823 ( 0.000 -2.018 4.127) 4.594 2.927 ( 0.000 3.180 -2.589) 4.100 2.927 ( 0.000 3.180 2.589) 4.100 2.955 ( 0.000 3.294 -0.925) 3.422 2.955 ( 0.000 3.294 0.925) 3.422 3.233 ( 0.000 3.543 -2.654) 4.427 3.233 ( 0.000 3.543 2.654) 4.427 3.415 ( 0.000 4.142 -3.921) 5.704 3.415 ( 0.000 4.142 3.921) 5.704 3.486 ( 0.000 2.744 -1.869) 3.320 3.486 ( 0.000 2.744 1.869) 3.320 3.627 ( 0.000 -0.142 -2.377) 2.382 3.627 ( 0.000 -0.142 2.377) 2.382 3.914 ( 0.000 4.479 -4.068) 6.051 3.914 ( 0.000 4.479 4.068) 6.051 3.968 ( 0.000 -3.829 -1.165) 4.002 3.968 ( 0.000 -3.829 1.165) 4.002 4.305 ( 0.000 -14.070 -14.557) 20.245 4.305 ( 0.000 -14.070 14.557) 20.245 5.125 ( 0.000 -0.178 -4.446) 4.450 5.125 ( 0.000 -0.178 4.446) 4.450 5.213 ( 0.000 2.686 -2.000) 3.348 5.213 ( 0.000 2.686 2.000) 3.348 5.527 ( 0.000 -1.102 -2.142) 2.409 5.527 ( 0.000 -1.102 2.142) 2.409 5.702 ( 0.000 6.183 -4.314) 7.539 5.702 ( 0.000 6.183 4.314) 7.539 5.934 ( 0.000 1.812 -0.349) 1.846 5.934 ( 0.000 1.812 0.349) 1.846 5.977 ( 0.000 -5.794 -1.834) 6.078 5.977 ( 0.000 -5.794 1.834) 6.078 6.165 ( 0.000 9.024 -4.686) 10.168 6.165 ( 0.000 9.024 4.686) 10.168 6.392 ( 0.000 -11.333 -9.762) 14.958 6.392 ( 0.000 -11.333 9.762) 14.958 6.869 ( 0.000 3.987 -3.228) 5.130 6.869 ( 0.000 3.987 3.228) 5.130 6.998 ( 0.000 8.005 -2.374) 8.350 6.998 ( 0.000 8.005 2.374) 8.350 7.345 ( 0.000 0.761 -1.406) 1.599 7.345 ( 0.000 0.761 1.406) 1.599 7.450 ( 0.000 -2.580 -2.794) 3.803 7.450 ( 0.000 -2.580 2.794) 3.803 7.517 ( 0.000 -0.319 -1.309) 1.348 7.517 ( 0.000 -0.319 1.309) 1.348 7.783 ( 0.000 8.277 -2.843) 8.752 7.783 ( 0.000 8.277 2.843) 8.752 8.072 ( 0.000 -4.236 -7.210) 8.362 8.072 ( 0.000 -4.236 7.210) 8.362 8.104 ( 0.000 -4.940 -0.549) 4.970 8.104 ( 0.000 -4.940 0.549) 4.970 8.218 ( 0.000 -4.136 -5.749) 7.082 8.218 ( 0.000 -4.136 5.749) 7.082 8.430 ( 0.000 -0.862 -0.032) 0.862 8.430 ( 0.000 -0.862 0.032) 0.862 8.726 ( 0.000 -1.764 -2.704) 3.229 8.726 ( 0.000 -1.764 2.704) 3.229 9.219 ( 0.000 1.144 -3.315) 3.507 9.219 ( 0.000 1.144 3.315) 3.507 9.407 ( 0.000 0.152 -3.698) 3.701 9.407 ( 0.000 0.152 3.698) 3.701 9.432 ( 0.000 -3.791 -9.141) 9.896 9.432 ( 0.000 -3.791 9.141) 9.896 11.149 ( 0.000 0.398 -0.098) 0.410 11.149 ( 0.000 0.398 0.098) 0.410 11.193 ( 0.000 -0.180 -0.434) 0.470 11.193 ( 0.000 -0.180 0.434) 0.470 11.328 ( 0.000 1.812 -1.937) 2.652 11.328 ( 0.000 1.812 1.937) 2.652 11.468 ( 0.000 2.443 -2.634) 3.592 11.468 ( 0.000 2.443 2.634) 3.592 11.534 ( 0.000 -1.761 -5.096) 5.392 11.534 ( 0.000 -1.761 5.096) 5.392 11.696 ( 0.000 0.896 -0.684) 1.127 11.696 ( 0.000 0.896 0.684) 1.127 12.428 ( 0.000 0.374 -0.128) 0.395 12.428 ( 0.000 0.374 0.128) 0.395 12.590 ( 0.000 -3.840 -0.923) 3.950 12.590 ( 0.000 -3.840 0.923) 3.950 ======================= Grid point 172 (59/60) ======================= q-point: ( 0.25 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.443 ( -6.113 2.266 -1.196) 6.629 2.443 ( -6.113 2.266 1.196) 6.629 2.524 ( -7.432 -1.286 -2.490) 7.943 2.524 ( -7.432 -1.286 2.490) 7.943 2.879 ( 1.377 2.700 -3.254) 4.447 2.879 ( 1.377 2.700 3.254) 4.447 2.931 ( -1.418 4.126 -1.942) 4.775 2.931 ( -1.418 4.126 1.942) 4.775 3.028 ( 9.598 3.021 -4.244) 10.921 3.028 ( 9.598 3.021 4.244) 10.921 3.272 ( 1.338 4.297 -2.755) 5.277 3.272 ( 1.338 4.297 2.755) 5.277 3.408 ( -0.163 7.630 -1.620) 7.802 3.408 ( -0.163 7.630 1.620) 7.802 3.532 ( 2.442 2.166 -1.686) 3.674 3.532 ( 2.442 2.166 1.686) 3.674 3.627 ( 1.592 -3.599 -5.738) 6.958 3.627 ( 1.592 -3.599 5.738) 6.958 3.859 ( -7.087 -2.785 -3.542) 8.398 3.859 ( -7.087 -2.785 3.542) 8.398 3.957 ( 2.138 2.641 -4.389) 5.551 3.957 ( 2.138 2.641 4.389) 5.551 4.265 ( -3.444 -13.800 -9.195) 16.936 4.265 ( -3.444 -13.800 9.195) 16.936 5.214 ( 7.220 2.343 -1.630) 7.764 5.214 ( 7.220 2.343 1.630) 7.764 5.321 ( 9.749 3.769 -4.555) 11.402 5.321 ( 9.749 3.769 4.555) 11.402 5.513 ( -2.236 -1.776 -3.738) 4.704 5.513 ( -2.236 -1.776 3.738) 4.704 5.676 ( -1.247 4.448 -6.283) 7.799 5.676 ( -1.247 4.448 6.283) 7.799 5.817 ( -8.492 1.747 -2.803) 9.112 5.817 ( -8.492 1.747 2.803) 9.112 5.883 ( -6.846 -4.659 -3.388) 8.947 5.883 ( -6.846 -4.659 3.388) 8.947 6.285 ( 7.272 2.765 -3.810) 8.663 6.285 ( 7.272 2.765 3.810) 8.663 6.418 ( 1.411 -7.142 -7.020) 10.113 6.418 ( 1.411 -7.142 7.020) 10.113 6.870 ( 0.344 4.384 -3.905) 5.881 6.870 ( 0.344 4.384 3.905) 5.881 6.983 ( -1.629 7.302 -3.764) 8.375 6.983 ( -1.629 7.302 3.764) 8.375 7.338 ( 0.614 1.265 -1.702) 2.207 7.338 ( 0.614 1.265 1.702) 2.207 7.460 ( -2.214 -1.154 -1.611) 2.971 7.460 ( -2.214 -1.154 1.611) 2.971 7.535 ( 5.119 -2.048 -2.194) 5.934 7.535 ( 5.119 -2.048 2.194) 5.934 7.800 ( 0.288 7.333 -2.967) 7.916 7.800 ( 0.288 7.333 2.967) 7.916 7.988 ( -6.961 1.523 -4.758) 8.568 7.988 ( -6.961 1.523 4.758) 8.568 8.113 ( 0.389 -10.690 -2.001) 10.882 8.113 ( 0.389 -10.690 2.001) 10.882 8.225 ( 1.204 -1.569 -2.500) 3.188 8.225 ( 1.204 -1.569 2.500) 3.188 8.381 ( -3.314 -2.558 -0.277) 4.196 8.381 ( -3.314 -2.558 0.277) 4.196 8.839 ( 8.863 -1.032 -1.407) 9.033 8.839 ( 8.863 -1.032 1.407) 9.033 9.183 ( -3.728 -2.237 -3.745) 5.738 9.183 ( -3.728 -2.237 3.745) 5.738 9.396 ( -1.120 1.112 -5.765) 5.977 9.396 ( -1.120 1.112 5.765) 5.977 9.426 ( -0.195 -2.109 -4.212) 4.714 9.426 ( -0.195 -2.109 4.212) 4.714 11.156 ( 0.631 0.375 -0.891) 1.154 11.156 ( 0.631 0.375 0.891) 1.154 11.187 ( -0.519 -0.191 -0.909) 1.064 11.187 ( -0.519 -0.191 0.909) 1.064 11.350 ( 1.973 2.621 -1.965) 3.823 11.350 ( 1.973 2.621 1.965) 3.823 11.468 ( -0.267 0.595 -1.389) 1.535 11.468 ( -0.267 0.595 1.389) 1.535 11.546 ( 1.471 -0.536 -3.933) 4.234 11.546 ( 1.471 -0.536 3.933) 4.234 11.664 ( -2.976 0.721 -0.968) 3.212 11.664 ( -2.976 0.721 0.968) 3.212 12.448 ( 1.796 0.602 -0.239) 1.909 12.448 ( 1.796 0.602 0.239) 1.909 12.571 ( -1.742 -3.976 -0.772) 4.409 12.571 ( -1.742 -3.976 0.772) 4.409 ======================= Grid point 174 (60/60) ======================= q-point: (-0.50 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.404 ( -0.000 -0.423 0.000) 0.423 2.404 ( 0.000 -0.423 -0.000) 0.423 2.410 ( -0.000 -1.022 0.000) 1.022 2.410 ( 0.000 -1.022 0.000) 1.022 2.891 ( 0.000 4.442 0.000) 4.442 2.891 ( 0.000 4.442 0.000) 4.442 2.914 ( 0.000 3.911 -0.000) 3.911 2.914 ( 0.000 3.911 0.000) 3.911 3.209 ( -0.001 3.969 -0.000) 3.969 3.209 ( 0.000 3.970 -0.000) 3.970 3.209 ( -0.000 4.393 0.000) 4.393 3.209 ( 0.001 4.393 0.000) 4.393 3.414 ( 0.000 11.547 0.000) 11.547 3.414 ( 0.000 11.547 0.000) 11.547 3.539 ( -0.000 -1.825 0.000) 1.825 3.539 ( 0.000 -1.825 0.000) 1.825 3.701 ( -0.000 -3.174 0.000) 3.174 3.701 ( 0.000 -3.174 0.000) 3.174 3.740 ( -0.000 -4.712 0.000) 4.712 3.740 ( 0.000 -4.712 0.000) 4.712 3.994 ( 0.000 4.529 0.000) 4.529 3.994 ( 0.000 4.529 0.000) 4.529 4.215 ( 0.000 -14.612 0.000) 14.612 4.215 ( 0.000 -14.612 0.000) 14.612 5.347 ( -0.000 5.245 0.000) 5.245 5.347 ( 0.000 5.245 0.000) 5.245 5.402 ( -0.000 2.135 -0.000) 2.135 5.402 ( 0.000 2.135 0.000) 2.135 5.496 ( 0.000 7.941 0.000) 7.941 5.496 ( 0.000 7.941 0.000) 7.941 5.670 ( -0.000 -7.067 0.000) 7.067 5.670 ( 0.000 -7.067 0.000) 7.067 5.735 ( -0.000 0.819 -0.000) 0.819 5.735 ( -0.000 0.819 0.000) 0.819 5.763 ( 0.000 -3.326 -0.000) 3.326 5.763 ( 0.000 -3.326 0.000) 3.326 6.375 ( -0.000 0.188 0.000) 0.188 6.375 ( 0.000 0.188 0.000) 0.188 6.419 ( 0.000 -4.990 -0.000) 4.990 6.419 ( 0.000 -4.990 0.000) 4.990 6.887 ( -0.000 8.328 0.000) 8.328 6.887 ( 0.000 8.328 0.000) 8.328 6.949 ( -0.000 3.354 -0.000) 3.354 6.949 ( 0.000 3.354 -0.000) 3.354 7.385 ( -0.000 -0.954 -0.000) 0.954 7.385 ( 0.000 -0.954 -0.000) 0.954 7.391 ( -0.000 1.405 0.000) 1.405 7.391 ( 0.000 1.405 0.000) 1.405 7.674 ( 0.000 2.027 0.000) 2.027 7.674 ( 0.000 2.027 0.000) 2.027 7.724 ( -0.000 -1.339 -0.000) 1.339 7.724 ( 0.000 -1.339 0.000) 1.339 7.914 ( 0.000 6.618 0.000) 6.618 7.914 ( 0.000 6.618 0.000) 6.618 8.117 ( 0.000 -11.343 0.000) 11.343 8.117 ( 0.000 -11.343 0.000) 11.343 8.248 ( 0.000 1.504 0.000) 1.504 8.248 ( 0.000 1.504 0.000) 1.504 8.339 ( -0.000 -5.262 0.000) 5.262 8.339 ( 0.000 -5.262 0.000) 5.262 8.972 ( -0.000 3.854 -0.000) 3.854 8.972 ( 0.000 3.854 0.000) 3.854 9.107 ( -0.000 -10.215 0.000) 10.215 9.107 ( 0.000 -10.215 0.000) 10.215 9.381 ( 0.000 3.491 -0.000) 3.491 9.381 ( 0.000 3.491 0.000) 3.491 9.425 ( 0.000 -1.519 0.000) 1.519 9.425 ( 0.000 -1.519 0.000) 1.519 11.167 ( -0.000 0.630 -0.000) 0.630 11.167 ( 0.000 0.630 -0.000) 0.630 11.177 ( -0.000 -0.470 0.000) 0.470 11.177 ( 0.000 -0.470 0.000) 0.470 11.379 ( 0.000 4.397 0.000) 4.397 11.379 ( 0.000 4.397 0.000) 4.397 11.460 ( 0.000 -2.212 -0.000) 2.212 11.460 ( 0.000 -2.212 0.000) 2.212 11.587 ( -0.000 2.306 -0.000) 2.306 11.587 ( 0.000 2.306 0.000) 2.306 11.605 ( -0.000 -1.089 0.000) 1.089 11.605 ( 0.000 -1.089 0.000) 1.089 12.477 ( -0.000 1.739 0.000) 1.739 12.477 ( 0.000 1.739 0.000) 1.739 12.543 ( 0.000 -5.021 0.000) 5.021 12.543 ( 0.000 -5.021 0.000) 5.021 =================== 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 3/18816 10.0 1078.950 1365.718 545.429 0.000 0.000 0.000 3/18816 20.0 351.452 380.925 366.468 0.000 0.000 0.000 3/18816 30.0 157.067 178.259 208.822 0.000 0.000 0.000 3/18816 40.0 85.868 100.647 125.905 0.000 0.000 0.000 3/18816 50.0 51.945 62.382 79.877 0.000 0.000 0.000 3/18816 60.0 34.190 41.833 54.129 0.000 0.000 0.000 3/18816 70.0 24.224 30.070 39.101 0.000 0.000 0.000 3/18816 80.0 18.234 22.891 29.815 0.000 0.000 0.000 3/18816 90.0 14.398 18.239 23.742 0.000 0.000 0.000 3/18816 100.0 11.802 15.060 19.568 0.000 0.000 0.000 3/18816 110.0 9.961 12.786 16.571 0.000 0.000 0.000 3/18816 120.0 8.602 11.097 14.341 0.000 0.000 0.000 3/18816 130.0 7.565 9.801 12.629 0.000 0.000 0.000 3/18816 140.0 6.752 8.779 11.280 0.000 0.000 0.000 3/18816 150.0 6.098 7.954 10.193 0.000 0.000 0.000 3/18816 160.0 5.563 7.276 9.300 0.000 0.000 0.000 3/18816 170.0 5.117 6.708 8.555 0.000 0.000 0.000 3/18816 180.0 4.739 6.226 7.924 0.000 0.000 0.000 3/18816 190.0 4.416 5.812 7.382 0.000 0.000 0.000 3/18816 200.0 4.135 5.452 6.913 0.000 0.000 0.000 3/18816 210.0 3.890 5.136 6.502 0.000 0.000 0.000 3/18816 220.0 3.673 4.857 6.140 0.000 0.000 0.000 3/18816 230.0 3.481 4.608 5.817 0.000 0.000 0.000 3/18816 240.0 3.308 4.384 5.528 0.000 0.000 0.000 3/18816 250.0 3.153 4.182 5.268 0.000 0.000 0.000 3/18816 260.0 3.012 3.999 5.032 0.000 0.000 0.000 3/18816 270.0 2.883 3.832 4.818 0.000 0.000 0.000 3/18816 280.0 2.766 3.679 4.621 0.000 0.000 0.000 3/18816 290.0 2.658 3.538 4.441 0.000 0.000 0.000 3/18816 300.0 2.559 3.408 4.275 0.000 0.000 0.000 3/18816 310.0 2.467 3.287 4.121 0.000 0.000 0.000 3/18816 320.0 2.382 3.176 3.979 0.000 0.000 0.000 3/18816 330.0 2.302 3.071 3.846 0.000 0.000 0.000 3/18816 340.0 2.228 2.974 3.722 0.000 0.000 0.000 3/18816 350.0 2.159 2.883 3.607 0.000 0.000 0.000 3/18816 360.0 2.094 2.797 3.498 0.000 0.000 0.000 3/18816 370.0 2.033 2.717 3.396 0.000 0.000 0.000 3/18816 380.0 1.976 2.641 3.300 0.000 0.000 0.000 3/18816 390.0 1.921 2.569 3.209 0.000 0.000 0.000 3/18816 400.0 1.870 2.502 3.124 0.000 0.000 0.000 3/18816 410.0 1.822 2.438 3.043 0.000 0.000 0.000 3/18816 420.0 1.776 2.377 2.966 0.000 0.000 0.000 3/18816 430.0 1.732 2.319 2.893 0.000 0.000 0.000 3/18816 440.0 1.691 2.264 2.824 0.000 0.000 0.000 3/18816 450.0 1.651 2.212 2.758 0.000 0.000 0.000 3/18816 460.0 1.613 2.162 2.695 0.000 0.000 0.000 3/18816 470.0 1.578 2.114 2.635 0.000 0.000 0.000 3/18816 480.0 1.543 2.068 2.578 0.000 0.000 0.000 3/18816 490.0 1.510 2.025 2.523 0.000 0.000 0.000 3/18816 500.0 1.479 1.983 2.470 0.000 0.000 0.000 3/18816 510.0 1.449 1.943 2.420 0.000 0.000 0.000 3/18816 520.0 1.420 1.904 2.372 0.000 0.000 0.000 3/18816 530.0 1.392 1.867 2.325 0.000 0.000 0.000 3/18816 540.0 1.365 1.832 2.281 0.000 0.000 0.000 3/18816 550.0 1.340 1.798 2.238 0.000 0.000 0.000 3/18816 560.0 1.315 1.765 2.197 0.000 0.000 0.000 3/18816 570.0 1.291 1.733 2.157 0.000 0.000 0.000 3/18816 580.0 1.268 1.703 2.119 0.000 0.000 0.000 3/18816 590.0 1.246 1.673 2.082 0.000 0.000 0.000 3/18816 600.0 1.225 1.645 2.046 0.000 0.000 0.000 3/18816 610.0 1.204 1.617 2.012 0.000 0.000 0.000 3/18816 620.0 1.184 1.591 1.979 0.000 0.000 0.000 3/18816 630.0 1.165 1.565 1.947 0.000 0.000 0.000 3/18816 640.0 1.146 1.540 1.915 0.000 0.000 0.000 3/18816 650.0 1.128 1.516 1.885 0.000 0.000 0.000 3/18816 660.0 1.111 1.493 1.856 0.000 0.000 0.000 3/18816 670.0 1.094 1.470 1.828 0.000 0.000 0.000 3/18816 680.0 1.078 1.448 1.800 0.000 0.000 0.000 3/18816 690.0 1.062 1.427 1.774 0.000 0.000 0.000 3/18816 700.0 1.046 1.406 1.748 0.000 0.000 0.000 3/18816 710.0 1.031 1.386 1.723 0.000 0.000 0.000 3/18816 720.0 1.017 1.367 1.699 0.000 0.000 0.000 3/18816 730.0 1.002 1.348 1.675 0.000 0.000 0.000 3/18816 740.0 0.989 1.329 1.652 0.000 0.000 0.000 3/18816 750.0 0.975 1.311 1.630 0.000 0.000 0.000 3/18816 760.0 0.962 1.294 1.608 0.000 0.000 0.000 3/18816 770.0 0.950 1.277 1.587 0.000 0.000 0.000 3/18816 780.0 0.937 1.260 1.566 0.000 0.000 0.000 3/18816 790.0 0.925 1.244 1.546 0.000 0.000 0.000 3/18816 800.0 0.913 1.228 1.526 0.000 0.000 0.000 3/18816 810.0 0.902 1.213 1.507 0.000 0.000 0.000 3/18816 820.0 0.891 1.198 1.489 0.000 0.000 0.000 3/18816 830.0 0.880 1.184 1.470 0.000 0.000 0.000 3/18816 840.0 0.869 1.169 1.453 0.000 0.000 0.000 3/18816 850.0 0.859 1.156 1.435 0.000 0.000 0.000 3/18816 860.0 0.849 1.142 1.419 0.000 0.000 0.000 3/18816 870.0 0.839 1.129 1.402 0.000 0.000 0.000 3/18816 880.0 0.829 1.116 1.386 0.000 0.000 0.000 3/18816 890.0 0.820 1.103 1.370 0.000 0.000 0.000 3/18816 900.0 0.811 1.091 1.355 0.000 0.000 0.000 3/18816 910.0 0.802 1.079 1.340 0.000 0.000 0.000 3/18816 920.0 0.793 1.067 1.325 0.000 0.000 0.000 3/18816 930.0 0.784 1.055 1.311 0.000 0.000 0.000 3/18816 940.0 0.776 1.044 1.297 0.000 0.000 0.000 3/18816 950.0 0.768 1.033 1.283 0.000 0.000 0.000 3/18816 960.0 0.760 1.022 1.270 0.000 0.000 0.000 3/18816 970.0 0.752 1.012 1.256 0.000 0.000 0.000 3/18816 980.0 0.744 1.001 1.243 0.000 0.000 0.000 3/18816 990.0 0.736 0.991 1.231 0.000 0.000 0.000 3/18816 1000.0 0.729 0.981 1.218 0.000 0.000 0.000 3/18816 Thermal conductivity related properties were written into "kappa-m478.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 03:25:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|