----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 03:00:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.608183070000001 0.000000000000000 0.000000000000000 b 0.000000000000000 4.429185700000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.070719070000003 Atomic positions (fractional): *1 Te 0.97583284189685 0.25000000000000 0.28335883136084 127.600 2 Te 0.02416715810315 0.75000000000000 0.71664116863916 127.600 3 Te 0.47583284189684 0.25000000000000 0.21664116863916 127.600 4 Te 0.52416715810315 0.75000000000000 0.78335883136084 127.600 *5 Te 0.86936529236002 0.25000000000000 0.52711174771391 127.600 6 Te 0.13063470763998 0.75000000000000 0.47288825228609 127.600 7 Te 0.36936529236001 0.25000000000000 0.97288825228609 127.600 8 Te 0.63063470763998 0.75000000000000 0.02711174771391 127.600 *9 Te 0.79225538246341 0.25000000000000 0.83589067774691 127.600 10 Te 0.20774461753659 0.75000000000000 0.16410932225309 127.600 11 Te 0.29225538246341 0.25000000000000 0.66410932225309 127.600 12 Te 0.70774461753659 0.75000000000000 0.33589067774691 127.600 *13 Te 0.91198490111494 0.75000000000000 0.07871238836543 127.600 14 Te 0.08801509888506 0.25000000000000 0.92128761163457 127.600 15 Te 0.41198490111494 0.75000000000000 0.42128761163457 127.600 16 Te 0.58801509888506 0.25000000000000 0.57871238836543 127.600 *17 Ba 0.75850060990891 0.75000000000000 0.66815800441319 137.327 18 Ba 0.24149939009109 0.25000000000000 0.33184199558681 137.327 19 Ba 0.25850060990891 0.75000000000000 0.83184199558681 137.327 20 Ba 0.74149939009109 0.25000000000000 0.16815800441319 137.327 *21 Tb 0.57832651572072 0.25000000000000 0.90327125244814 158.925 22 Tb 0.42167348427928 0.75000000000000 0.09672874755186 158.925 23 Tb 0.07832651572072 0.25000000000000 0.59672874755186 158.925 24 Tb 0.92167348427928 0.75000000000000 0.40327125244814 158.925 *25 Tb 0.43625826865979 0.75000000000000 0.60865054125474 158.925 26 Tb 0.56374173134021 0.25000000000000 0.39134945874526 158.925 27 Tb 0.93625826865979 0.75000000000000 0.89134945874526 158.925 28 Tb 0.06374173134021 0.25000000000000 0.10865054125475 158.925 -------------------------------- unit cell --------------------------------- Lattice vectors: a 13.608183070000001 0.000000000000000 0.000000000000000 b 0.000000000000000 4.429185700000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.070719070000003 Atomic positions (fractional): *1 Te 0.97583284189685 0.25000000000000 0.28335883136084 127.600 > 1 2 Te 0.02416715810315 0.75000000000000 0.71664116863916 127.600 > 2 3 Te 0.47583284189684 0.25000000000000 0.21664116863916 127.600 > 3 4 Te 0.52416715810315 0.75000000000000 0.78335883136084 127.600 > 4 *5 Te 0.86936529236002 0.25000000000000 0.52711174771391 127.600 > 5 6 Te 0.13063470763998 0.75000000000000 0.47288825228609 127.600 > 6 7 Te 0.36936529236001 0.25000000000000 0.97288825228609 127.600 > 7 8 Te 0.63063470763998 0.75000000000000 0.02711174771391 127.600 > 8 *9 Te 0.79225538246341 0.25000000000000 0.83589067774691 127.600 > 9 10 Te 0.20774461753659 0.75000000000000 0.16410932225309 127.600 > 10 11 Te 0.29225538246341 0.25000000000000 0.66410932225309 127.600 > 11 12 Te 0.70774461753659 0.75000000000000 0.33589067774691 127.600 > 12 *13 Te 0.91198490111494 0.75000000000000 0.07871238836543 127.600 > 13 14 Te 0.08801509888506 0.25000000000000 0.92128761163457 127.600 > 14 15 Te 0.41198490111494 0.75000000000000 0.42128761163457 127.600 > 15 16 Te 0.58801509888506 0.25000000000000 0.57871238836543 127.600 > 16 *17 Ba 0.75850060990891 0.75000000000000 0.66815800441319 137.327 > 17 18 Ba 0.24149939009109 0.25000000000000 0.33184199558681 137.327 > 18 19 Ba 0.25850060990891 0.75000000000000 0.83184199558681 137.327 > 19 20 Ba 0.74149939009109 0.25000000000000 0.16815800441319 137.327 > 20 *21 Tb 0.57832651572072 0.25000000000000 0.90327125244814 158.925 > 21 22 Tb 0.42167348427928 0.75000000000000 0.09672874755186 158.925 > 22 23 Tb 0.07832651572072 0.25000000000000 0.59672874755186 158.925 > 23 24 Tb 0.92167348427928 0.75000000000000 0.40327125244814 158.925 > 24 *25 Tb 0.43625826865979 0.75000000000000 0.60865054125474 158.925 > 25 26 Tb 0.56374173134021 0.25000000000000 0.39134945874526 158.925 > 26 27 Tb 0.93625826865979 0.75000000000000 0.89134945874526 158.925 > 27 28 Tb 0.06374173134021 0.25000000000000 0.10865054125475 158.925 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.608183070000001 0.000000000000000 0.000000000000000 b 0.000000000000000 17.716742799999999 0.000000000000000 c 0.000000000000000 0.000000000000000 16.070719070000003 Atomic positions (fractional): *1 Te 0.97583284189685 0.06250000000000 0.28335883136084 127.600 > 1 2 Te 0.97583284189685 0.31250000000000 0.28335883136084 127.600 > 1 3 Te 0.97583284189685 0.56250000000000 0.28335883136084 127.600 > 1 4 Te 0.97583284189685 0.81250000000000 0.28335883136084 127.600 > 1 5 Te 0.02416715810315 0.18750000000000 0.71664116863916 127.600 > 2 6 Te 0.02416715810315 0.43750000000000 0.71664116863916 127.600 > 2 7 Te 0.02416715810315 0.68750000000000 0.71664116863916 127.600 > 2 8 Te 0.02416715810315 0.93750000000000 0.71664116863916 127.600 > 2 9 Te 0.47583284189684 0.06250000000000 0.21664116863916 127.600 > 3 10 Te 0.47583284189684 0.31250000000000 0.21664116863916 127.600 > 3 11 Te 0.47583284189684 0.56250000000000 0.21664116863916 127.600 > 3 12 Te 0.47583284189684 0.81250000000000 0.21664116863916 127.600 > 3 13 Te 0.52416715810315 0.18750000000000 0.78335883136084 127.600 > 4 14 Te 0.52416715810315 0.43750000000000 0.78335883136084 127.600 > 4 15 Te 0.52416715810315 0.68750000000000 0.78335883136084 127.600 > 4 16 Te 0.52416715810315 0.93750000000000 0.78335883136084 127.600 > 4 *17 Te 0.86936529236002 0.06250000000000 0.52711174771391 127.600 > 5 18 Te 0.86936529236002 0.31250000000000 0.52711174771391 127.600 > 5 19 Te 0.86936529236002 0.56250000000000 0.52711174771391 127.600 > 5 20 Te 0.86936529236002 0.81250000000000 0.52711174771391 127.600 > 5 21 Te 0.13063470763998 0.18750000000000 0.47288825228609 127.600 > 6 22 Te 0.13063470763998 0.43750000000000 0.47288825228609 127.600 > 6 23 Te 0.13063470763998 0.68750000000000 0.47288825228609 127.600 > 6 24 Te 0.13063470763998 0.93750000000000 0.47288825228609 127.600 > 6 25 Te 0.36936529236001 0.06250000000000 0.97288825228609 127.600 > 7 26 Te 0.36936529236001 0.31250000000000 0.97288825228609 127.600 > 7 27 Te 0.36936529236001 0.56250000000000 0.97288825228609 127.600 > 7 28 Te 0.36936529236001 0.81250000000000 0.97288825228609 127.600 > 7 29 Te 0.63063470763998 0.18750000000000 0.02711174771391 127.600 > 8 30 Te 0.63063470763998 0.43750000000000 0.02711174771391 127.600 > 8 31 Te 0.63063470763998 0.68750000000000 0.02711174771391 127.600 > 8 32 Te 0.63063470763998 0.93750000000000 0.02711174771391 127.600 > 8 *33 Te 0.79225538246341 0.06250000000000 0.83589067774691 127.600 > 9 34 Te 0.79225538246341 0.31250000000000 0.83589067774691 127.600 > 9 35 Te 0.79225538246341 0.56250000000000 0.83589067774691 127.600 > 9 36 Te 0.79225538246341 0.81250000000000 0.83589067774691 127.600 > 9 37 Te 0.20774461753659 0.18750000000000 0.16410932225309 127.600 > 10 38 Te 0.20774461753659 0.43750000000000 0.16410932225309 127.600 > 10 39 Te 0.20774461753659 0.68750000000000 0.16410932225309 127.600 > 10 40 Te 0.20774461753659 0.93750000000000 0.16410932225309 127.600 > 10 41 Te 0.29225538246341 0.06250000000000 0.66410932225309 127.600 > 11 42 Te 0.29225538246341 0.31250000000000 0.66410932225309 127.600 > 11 43 Te 0.29225538246341 0.56250000000000 0.66410932225309 127.600 > 11 44 Te 0.29225538246341 0.81250000000000 0.66410932225309 127.600 > 11 45 Te 0.70774461753659 0.18750000000000 0.33589067774691 127.600 > 12 46 Te 0.70774461753659 0.43750000000000 0.33589067774691 127.600 > 12 47 Te 0.70774461753659 0.68750000000000 0.33589067774691 127.600 > 12 48 Te 0.70774461753659 0.93750000000000 0.33589067774691 127.600 > 12 *49 Te 0.91198490111494 0.18750000000000 0.07871238836543 127.600 > 13 50 Te 0.91198490111494 0.43750000000000 0.07871238836543 127.600 > 13 51 Te 0.91198490111494 0.68750000000000 0.07871238836543 127.600 > 13 52 Te 0.91198490111494 0.93750000000000 0.07871238836543 127.600 > 13 53 Te 0.08801509888506 0.06250000000000 0.92128761163457 127.600 > 14 54 Te 0.08801509888506 0.31250000000000 0.92128761163457 127.600 > 14 55 Te 0.08801509888506 0.56250000000000 0.92128761163457 127.600 > 14 56 Te 0.08801509888506 0.81250000000000 0.92128761163457 127.600 > 14 57 Te 0.41198490111494 0.18750000000000 0.42128761163457 127.600 > 15 58 Te 0.41198490111494 0.43750000000000 0.42128761163457 127.600 > 15 59 Te 0.41198490111494 0.68750000000000 0.42128761163457 127.600 > 15 60 Te 0.41198490111494 0.93750000000000 0.42128761163457 127.600 > 15 61 Te 0.58801509888506 0.06250000000000 0.57871238836543 127.600 > 16 62 Te 0.58801509888506 0.31250000000000 0.57871238836543 127.600 > 16 63 Te 0.58801509888506 0.56250000000000 0.57871238836543 127.600 > 16 64 Te 0.58801509888506 0.81250000000000 0.57871238836543 127.600 > 16 *65 Ba 0.75850060990891 0.18750000000000 0.66815800441319 137.327 > 17 66 Ba 0.75850060990891 0.43750000000000 0.66815800441319 137.327 > 17 67 Ba 0.75850060990891 0.68750000000000 0.66815800441319 137.327 > 17 68 Ba 0.75850060990891 0.93750000000000 0.66815800441319 137.327 > 17 69 Ba 0.24149939009109 0.06250000000000 0.33184199558681 137.327 > 18 70 Ba 0.24149939009109 0.31250000000000 0.33184199558681 137.327 > 18 71 Ba 0.24149939009109 0.56250000000000 0.33184199558681 137.327 > 18 72 Ba 0.24149939009109 0.81250000000000 0.33184199558681 137.327 > 18 73 Ba 0.25850060990891 0.18750000000000 0.83184199558681 137.327 > 19 74 Ba 0.25850060990891 0.43750000000000 0.83184199558681 137.327 > 19 75 Ba 0.25850060990891 0.68750000000000 0.83184199558681 137.327 > 19 76 Ba 0.25850060990891 0.93750000000000 0.83184199558681 137.327 > 19 77 Ba 0.74149939009109 0.06250000000000 0.16815800441319 137.327 > 20 78 Ba 0.74149939009109 0.31250000000000 0.16815800441319 137.327 > 20 79 Ba 0.74149939009109 0.56250000000000 0.16815800441319 137.327 > 20 80 Ba 0.74149939009109 0.81250000000000 0.16815800441319 137.327 > 20 *81 Tb 0.57832651572072 0.06250000000000 0.90327125244814 158.925 > 21 82 Tb 0.57832651572072 0.31250000000000 0.90327125244814 158.925 > 21 83 Tb 0.57832651572072 0.56250000000000 0.90327125244814 158.925 > 21 84 Tb 0.57832651572072 0.81250000000000 0.90327125244814 158.925 > 21 85 Tb 0.42167348427928 0.18750000000000 0.09672874755186 158.925 > 22 86 Tb 0.42167348427928 0.43750000000000 0.09672874755186 158.925 > 22 87 Tb 0.42167348427928 0.68750000000000 0.09672874755186 158.925 > 22 88 Tb 0.42167348427928 0.93750000000000 0.09672874755186 158.925 > 22 89 Tb 0.07832651572072 0.06250000000000 0.59672874755186 158.925 > 23 90 Tb 0.07832651572072 0.31250000000000 0.59672874755186 158.925 > 23 91 Tb 0.07832651572072 0.56250000000000 0.59672874755186 158.925 > 23 92 Tb 0.07832651572072 0.81250000000000 0.59672874755186 158.925 > 23 93 Tb 0.92167348427928 0.18750000000000 0.40327125244814 158.925 > 24 94 Tb 0.92167348427928 0.43750000000000 0.40327125244814 158.925 > 24 95 Tb 0.92167348427928 0.68750000000000 0.40327125244814 158.925 > 24 96 Tb 0.92167348427928 0.93750000000000 0.40327125244814 158.925 > 24 *97 Tb 0.43625826865979 0.18750000000000 0.60865054125474 158.925 > 25 98 Tb 0.43625826865979 0.43750000000000 0.60865054125474 158.925 > 25 99 Tb 0.43625826865979 0.68750000000000 0.60865054125474 158.925 > 25 100 Tb 0.43625826865979 0.93750000000000 0.60865054125474 158.925 > 25 101 Tb 0.56374173134021 0.06250000000000 0.39134945874526 158.925 > 26 102 Tb 0.56374173134021 0.31250000000000 0.39134945874526 158.925 > 26 103 Tb 0.56374173134021 0.56250000000000 0.39134945874526 158.925 > 26 104 Tb 0.56374173134021 0.81250000000000 0.39134945874526 158.925 > 26 105 Tb 0.93625826865979 0.18750000000000 0.89134945874526 158.925 > 27 106 Tb 0.93625826865979 0.43750000000000 0.89134945874526 158.925 > 27 107 Tb 0.93625826865979 0.68750000000000 0.89134945874526 158.925 > 27 108 Tb 0.93625826865979 0.93750000000000 0.89134945874526 158.925 > 27 109 Tb 0.06374173134021 0.06250000000000 0.10865054125475 158.925 > 28 110 Tb 0.06374173134021 0.31250000000000 0.10865054125475 158.925 > 28 111 Tb 0.06374173134021 0.56250000000000 0.10865054125475 158.925 > 28 112 Tb 0.06374173134021 0.81250000000000 0.10865054125475 158.925 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.7317827 0.0000000 0.0000000 0.0000000 10.7547548 0.0000000 0.0000000 0.0000000 9.9064431 -------------------------- Born effective charges -------------------------- 1 Te -1.9678854 0.0000000 0.5561016 0.0000000 -2.8910314 0.0000000 0.7868074 0.0000000 -3.7819007 2 Te -1.9678854 0.0000000 0.5561016 0.0000000 -2.8910314 0.0000000 0.7868074 0.0000000 -3.7819007 3 Te -1.9678854 0.0000000 -0.5561016 0.0000000 -2.8910314 0.0000000 -0.7868074 0.0000000 -3.7819007 4 Te -1.9678854 0.0000000 -0.5561016 0.0000000 -2.8910314 0.0000000 -0.7868074 0.0000000 -3.7819007 5 Te -2.4410171 0.0000000 0.1316506 0.0000000 -3.4064548 0.0000000 0.1481559 0.0000000 -2.9851710 6 Te -2.4410171 0.0000000 0.1316506 0.0000000 -3.4064548 0.0000000 0.1481559 0.0000000 -2.9851710 7 Te -2.4410171 0.0000000 -0.1316506 0.0000000 -3.4064548 0.0000000 -0.1481559 0.0000000 -2.9851710 8 Te -2.4410171 0.0000000 -0.1316506 0.0000000 -3.4064548 0.0000000 -0.1481559 0.0000000 -2.9851710 9 Te -3.6348465 0.0000000 -0.2352197 0.0000000 -3.4506041 0.0000000 -0.1955787 0.0000000 -2.3210090 10 Te -3.6348465 0.0000000 -0.2352197 0.0000000 -3.4506041 0.0000000 -0.1955787 0.0000000 -2.3210090 11 Te -3.6348465 0.0000000 0.2352197 0.0000000 -3.4506041 0.0000000 0.1955787 0.0000000 -2.3210090 12 Te -3.6348465 0.0000000 0.2352197 0.0000000 -3.4506041 0.0000000 0.1955787 0.0000000 -2.3210090 13 Te -2.7947977 0.0000000 -0.1141702 0.0000000 -3.1637411 0.0000000 -0.2666498 0.0000000 -2.6739589 14 Te -2.7947977 0.0000000 -0.1141702 0.0000000 -3.1637411 0.0000000 -0.2666498 0.0000000 -2.6739589 15 Te -2.7947977 0.0000000 0.1141702 0.0000000 -3.1637411 0.0000000 0.2666498 0.0000000 -2.6739589 16 Te -2.7947977 0.0000000 0.1141702 0.0000000 -3.1637411 0.0000000 0.2666498 0.0000000 -2.6739589 17 Ba 3.1319847 0.0000000 0.0440921 0.0000000 2.6027006 0.0000000 -0.2069144 0.0000000 2.9888148 18 Ba 3.1319847 0.0000000 0.0440921 0.0000000 2.6027006 0.0000000 -0.2069144 0.0000000 2.9888148 19 Ba 3.1319847 0.0000000 -0.0440921 0.0000000 2.6027006 0.0000000 0.2069144 0.0000000 2.9888148 20 Ba 3.1319847 0.0000000 -0.0440921 0.0000000 2.6027006 0.0000000 0.2069144 0.0000000 2.9888148 21 Tb 3.8900209 0.0000000 -0.4444190 0.0000000 5.3173483 0.0000000 -0.2602902 0.0000000 3.9645314 22 Tb 3.8900209 0.0000000 -0.4444190 0.0000000 5.3173483 0.0000000 -0.2602902 0.0000000 3.9645314 23 Tb 3.8900209 0.0000000 0.4444190 0.0000000 5.3173483 0.0000000 0.2602902 0.0000000 3.9645314 24 Tb 3.8900209 0.0000000 0.4444190 0.0000000 5.3173483 0.0000000 0.2602902 0.0000000 3.9645314 25 Tb 3.8165412 0.0000000 -0.3104536 0.0000000 4.9917826 0.0000000 -0.1832433 0.0000000 4.8086934 26 Tb 3.8165412 0.0000000 -0.3104536 0.0000000 4.9917826 0.0000000 -0.1832433 0.0000000 4.8086934 27 Tb 3.8165412 0.0000000 0.3104536 0.0000000 4.9917826 0.0000000 0.1832433 0.0000000 4.8086934 28 Tb 3.8165412 0.0000000 0.3104536 0.0000000 4.9917826 0.0000000 0.1832433 0.0000000 4.8086934 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1918 Number of blocks in projector: 1918 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 490 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 280 Use standard eigh solver. Tree of FC basis block matrices: - (1918, 1883), data: False |-- (280, 273), data: True |-- (280, 273), data: True |-- (280, 273), data: True |-- (294, 294), data: True |-- (294, 294), data: True |-- (490, 476), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 480 - Time: 3.040 Solver_block: 200 / 480 - Time: 3.043 Solver_block: 300 / 480 - Time: 3.033 Solver_block: 400 / 480 - Time: 3.036 Solver_block: 480 / 480 - Time: 2.465 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 14.669 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1918 Number of blocks in projector: 1918 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 490 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 280 Use standard eigh solver. Tree of FC basis block matrices: - (1918, 1883), data: False |-- (280, 273), data: True |-- (280, 273), data: True |-- (280, 273), data: True |-- (294, 294), data: True |-- (294, 294), data: True |-- (490, 476), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 03:00:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:00:55]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.608183070000001 0.000000000000000 0.000000000000000 b 0.000000000000000 4.429185700000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.070719070000003 Atomic positions (fractional): 1 Te 0.97583284189685 0.25000000000000 0.28335883136084 127.600 2 Te 0.02416715810315 0.75000000000000 0.71664116863916 127.600 3 Te 0.47583284189684 0.25000000000000 0.21664116863916 127.600 4 Te 0.52416715810315 0.75000000000000 0.78335883136084 127.600 5 Te 0.86936529236002 0.25000000000000 0.52711174771391 127.600 6 Te 0.13063470763998 0.75000000000000 0.47288825228609 127.600 7 Te 0.36936529236001 0.25000000000000 0.97288825228609 127.600 8 Te 0.63063470763998 0.75000000000000 0.02711174771391 127.600 9 Te 0.79225538246341 0.25000000000000 0.83589067774691 127.600 10 Te 0.20774461753659 0.75000000000000 0.16410932225309 127.600 11 Te 0.29225538246341 0.25000000000000 0.66410932225309 127.600 12 Te 0.70774461753659 0.75000000000000 0.33589067774691 127.600 13 Te 0.91198490111494 0.75000000000000 0.07871238836543 127.600 14 Te 0.08801509888506 0.25000000000000 0.92128761163457 127.600 15 Te 0.41198490111494 0.75000000000000 0.42128761163457 127.600 16 Te 0.58801509888506 0.25000000000000 0.57871238836543 127.600 17 Ba 0.75850060990891 0.75000000000000 0.66815800441319 137.327 18 Ba 0.24149939009109 0.25000000000000 0.33184199558681 137.327 19 Ba 0.25850060990891 0.75000000000000 0.83184199558681 137.327 20 Ba 0.74149939009109 0.25000000000000 0.16815800441319 137.327 21 Tb 0.57832651572072 0.25000000000000 0.90327125244814 158.925 22 Tb 0.42167348427928 0.75000000000000 0.09672874755186 158.925 23 Tb 0.07832651572072 0.25000000000000 0.59672874755186 158.925 24 Tb 0.92167348427928 0.75000000000000 0.40327125244814 158.925 25 Tb 0.43625826865979 0.75000000000000 0.60865054125474 158.925 26 Tb 0.56374173134021 0.25000000000000 0.39134945874526 158.925 27 Tb 0.93625826865979 0.75000000000000 0.89134945874526 158.925 28 Tb 0.06374173134021 0.25000000000000 0.10865054125475 158.925 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.608183070000001 0.000000000000000 0.000000000000000 b 0.000000000000000 17.716742799999999 0.000000000000000 c 0.000000000000000 0.000000000000000 16.070719070000003 Atomic positions (fractional): 1 Te 0.97583284189685 0.06250000000000 0.28335883136084 127.600 > 1 2 Te 0.97583284189685 0.31250000000000 0.28335883136084 127.600 > 1 3 Te 0.97583284189685 0.56250000000000 0.28335883136084 127.600 > 1 4 Te 0.97583284189685 0.81250000000000 0.28335883136084 127.600 > 1 5 Te 0.02416715810315 0.18750000000000 0.71664116863916 127.600 > 5 6 Te 0.02416715810315 0.43750000000000 0.71664116863916 127.600 > 5 7 Te 0.02416715810315 0.68750000000000 0.71664116863916 127.600 > 5 8 Te 0.02416715810315 0.93750000000000 0.71664116863916 127.600 > 5 9 Te 0.47583284189684 0.06250000000000 0.21664116863916 127.600 > 9 10 Te 0.47583284189684 0.31250000000000 0.21664116863916 127.600 > 9 11 Te 0.47583284189684 0.56250000000000 0.21664116863916 127.600 > 9 12 Te 0.47583284189684 0.81250000000000 0.21664116863916 127.600 > 9 13 Te 0.52416715810315 0.18750000000000 0.78335883136084 127.600 > 13 14 Te 0.52416715810315 0.43750000000000 0.78335883136084 127.600 > 13 15 Te 0.52416715810315 0.68750000000000 0.78335883136084 127.600 > 13 16 Te 0.52416715810315 0.93750000000000 0.78335883136084 127.600 > 13 17 Te 0.86936529236002 0.06250000000000 0.52711174771391 127.600 > 17 18 Te 0.86936529236002 0.31250000000000 0.52711174771391 127.600 > 17 19 Te 0.86936529236002 0.56250000000000 0.52711174771391 127.600 > 17 20 Te 0.86936529236002 0.81250000000000 0.52711174771391 127.600 > 17 21 Te 0.13063470763998 0.18750000000000 0.47288825228609 127.600 > 21 22 Te 0.13063470763998 0.43750000000000 0.47288825228609 127.600 > 21 23 Te 0.13063470763998 0.68750000000000 0.47288825228609 127.600 > 21 24 Te 0.13063470763998 0.93750000000000 0.47288825228609 127.600 > 21 25 Te 0.36936529236001 0.06250000000000 0.97288825228609 127.600 > 25 26 Te 0.36936529236001 0.31250000000000 0.97288825228609 127.600 > 25 27 Te 0.36936529236001 0.56250000000000 0.97288825228609 127.600 > 25 28 Te 0.36936529236001 0.81250000000000 0.97288825228609 127.600 > 25 29 Te 0.63063470763998 0.18750000000000 0.02711174771391 127.600 > 29 30 Te 0.63063470763998 0.43750000000000 0.02711174771391 127.600 > 29 31 Te 0.63063470763998 0.68750000000000 0.02711174771391 127.600 > 29 32 Te 0.63063470763998 0.93750000000000 0.02711174771391 127.600 > 29 33 Te 0.79225538246341 0.06250000000000 0.83589067774691 127.600 > 33 34 Te 0.79225538246341 0.31250000000000 0.83589067774691 127.600 > 33 35 Te 0.79225538246341 0.56250000000000 0.83589067774691 127.600 > 33 36 Te 0.79225538246341 0.81250000000000 0.83589067774691 127.600 > 33 37 Te 0.20774461753659 0.18750000000000 0.16410932225309 127.600 > 37 38 Te 0.20774461753659 0.43750000000000 0.16410932225309 127.600 > 37 39 Te 0.20774461753659 0.68750000000000 0.16410932225309 127.600 > 37 40 Te 0.20774461753659 0.93750000000000 0.16410932225309 127.600 > 37 41 Te 0.29225538246341 0.06250000000000 0.66410932225309 127.600 > 41 42 Te 0.29225538246341 0.31250000000000 0.66410932225309 127.600 > 41 43 Te 0.29225538246341 0.56250000000000 0.66410932225309 127.600 > 41 44 Te 0.29225538246341 0.81250000000000 0.66410932225309 127.600 > 41 45 Te 0.70774461753659 0.18750000000000 0.33589067774691 127.600 > 45 46 Te 0.70774461753659 0.43750000000000 0.33589067774691 127.600 > 45 47 Te 0.70774461753659 0.68750000000000 0.33589067774691 127.600 > 45 48 Te 0.70774461753659 0.93750000000000 0.33589067774691 127.600 > 45 49 Te 0.91198490111494 0.18750000000000 0.07871238836543 127.600 > 49 50 Te 0.91198490111494 0.43750000000000 0.07871238836543 127.600 > 49 51 Te 0.91198490111494 0.68750000000000 0.07871238836543 127.600 > 49 52 Te 0.91198490111494 0.93750000000000 0.07871238836543 127.600 > 49 53 Te 0.08801509888506 0.06250000000000 0.92128761163457 127.600 > 53 54 Te 0.08801509888506 0.31250000000000 0.92128761163457 127.600 > 53 55 Te 0.08801509888506 0.56250000000000 0.92128761163457 127.600 > 53 56 Te 0.08801509888506 0.81250000000000 0.92128761163457 127.600 > 53 57 Te 0.41198490111494 0.18750000000000 0.42128761163457 127.600 > 57 58 Te 0.41198490111494 0.43750000000000 0.42128761163457 127.600 > 57 59 Te 0.41198490111494 0.68750000000000 0.42128761163457 127.600 > 57 60 Te 0.41198490111494 0.93750000000000 0.42128761163457 127.600 > 57 61 Te 0.58801509888506 0.06250000000000 0.57871238836543 127.600 > 61 62 Te 0.58801509888506 0.31250000000000 0.57871238836543 127.600 > 61 63 Te 0.58801509888506 0.56250000000000 0.57871238836543 127.600 > 61 64 Te 0.58801509888506 0.81250000000000 0.57871238836543 127.600 > 61 65 Ba 0.75850060990891 0.18750000000000 0.66815800441319 137.327 > 65 66 Ba 0.75850060990891 0.43750000000000 0.66815800441319 137.327 > 65 67 Ba 0.75850060990891 0.68750000000000 0.66815800441319 137.327 > 65 68 Ba 0.75850060990891 0.93750000000000 0.66815800441319 137.327 > 65 69 Ba 0.24149939009109 0.06250000000000 0.33184199558681 137.327 > 69 70 Ba 0.24149939009109 0.31250000000000 0.33184199558681 137.327 > 69 71 Ba 0.24149939009109 0.56250000000000 0.33184199558681 137.327 > 69 72 Ba 0.24149939009109 0.81250000000000 0.33184199558681 137.327 > 69 73 Ba 0.25850060990891 0.18750000000000 0.83184199558681 137.327 > 73 74 Ba 0.25850060990891 0.43750000000000 0.83184199558681 137.327 > 73 75 Ba 0.25850060990891 0.68750000000000 0.83184199558681 137.327 > 73 76 Ba 0.25850060990891 0.93750000000000 0.83184199558681 137.327 > 73 77 Ba 0.74149939009109 0.06250000000000 0.16815800441319 137.327 > 77 78 Ba 0.74149939009109 0.31250000000000 0.16815800441319 137.327 > 77 79 Ba 0.74149939009109 0.56250000000000 0.16815800441319 137.327 > 77 80 Ba 0.74149939009109 0.81250000000000 0.16815800441319 137.327 > 77 81 Tb 0.57832651572072 0.06250000000000 0.90327125244814 158.925 > 81 82 Tb 0.57832651572072 0.31250000000000 0.90327125244814 158.925 > 81 83 Tb 0.57832651572072 0.56250000000000 0.90327125244814 158.925 > 81 84 Tb 0.57832651572072 0.81250000000000 0.90327125244814 158.925 > 81 85 Tb 0.42167348427928 0.18750000000000 0.09672874755186 158.925 > 85 86 Tb 0.42167348427928 0.43750000000000 0.09672874755186 158.925 > 85 87 Tb 0.42167348427928 0.68750000000000 0.09672874755186 158.925 > 85 88 Tb 0.42167348427928 0.93750000000000 0.09672874755186 158.925 > 85 89 Tb 0.07832651572072 0.06250000000000 0.59672874755186 158.925 > 89 90 Tb 0.07832651572072 0.31250000000000 0.59672874755186 158.925 > 89 91 Tb 0.07832651572072 0.56250000000000 0.59672874755186 158.925 > 89 92 Tb 0.07832651572072 0.81250000000000 0.59672874755186 158.925 > 89 93 Tb 0.92167348427928 0.18750000000000 0.40327125244814 158.925 > 93 94 Tb 0.92167348427928 0.43750000000000 0.40327125244814 158.925 > 93 95 Tb 0.92167348427928 0.68750000000000 0.40327125244814 158.925 > 93 96 Tb 0.92167348427928 0.93750000000000 0.40327125244814 158.925 > 93 97 Tb 0.43625826865979 0.18750000000000 0.60865054125474 158.925 > 97 98 Tb 0.43625826865979 0.43750000000000 0.60865054125474 158.925 > 97 99 Tb 0.43625826865979 0.68750000000000 0.60865054125474 158.925 > 97 100 Tb 0.43625826865979 0.93750000000000 0.60865054125474 158.925 > 97 101 Tb 0.56374173134021 0.06250000000000 0.39134945874526 158.925 > 101 102 Tb 0.56374173134021 0.31250000000000 0.39134945874526 158.925 > 101 103 Tb 0.56374173134021 0.56250000000000 0.39134945874526 158.925 > 101 104 Tb 0.56374173134021 0.81250000000000 0.39134945874526 158.925 > 101 105 Tb 0.93625826865979 0.18750000000000 0.89134945874526 158.925 > 105 106 Tb 0.93625826865979 0.43750000000000 0.89134945874526 158.925 > 105 107 Tb 0.93625826865979 0.68750000000000 0.89134945874526 158.925 > 105 108 Tb 0.93625826865979 0.93750000000000 0.89134945874526 158.925 > 105 109 Tb 0.06374173134021 0.06250000000000 0.10865054125475 158.925 > 109 110 Tb 0.06374173134021 0.31250000000000 0.10865054125475 158.925 > 109 111 Tb 0.06374173134021 0.56250000000000 0.10865054125475 158.925 > 109 112 Tb 0.06374173134021 0.81250000000000 0.10865054125475 158.925 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.7317827 0.0000000 0.0000000 0.0000000 10.7547548 0.0000000 0.0000000 0.0000000 9.9064431 -------------------------- Born effective charges -------------------------- 1 Te -1.9678854 0.0000000 0.5561016 0.0000000 -2.8910314 0.0000000 0.7868074 0.0000000 -3.7819007 2 Te -1.9678854 0.0000000 0.5561016 0.0000000 -2.8910314 0.0000000 0.7868074 0.0000000 -3.7819007 3 Te -1.9678854 0.0000000 -0.5561016 0.0000000 -2.8910314 0.0000000 -0.7868074 0.0000000 -3.7819007 4 Te -1.9678854 0.0000000 -0.5561016 0.0000000 -2.8910314 0.0000000 -0.7868074 0.0000000 -3.7819007 5 Te -2.4410171 0.0000000 0.1316506 0.0000000 -3.4064548 0.0000000 0.1481559 0.0000000 -2.9851710 6 Te -2.4410171 0.0000000 0.1316506 0.0000000 -3.4064548 0.0000000 0.1481559 0.0000000 -2.9851710 7 Te -2.4410171 0.0000000 -0.1316506 0.0000000 -3.4064548 0.0000000 -0.1481559 0.0000000 -2.9851710 8 Te -2.4410171 0.0000000 -0.1316506 0.0000000 -3.4064548 0.0000000 -0.1481559 0.0000000 -2.9851710 9 Te -3.6348465 0.0000000 -0.2352197 0.0000000 -3.4506041 0.0000000 -0.1955787 0.0000000 -2.3210090 10 Te -3.6348465 0.0000000 -0.2352197 0.0000000 -3.4506041 0.0000000 -0.1955787 0.0000000 -2.3210090 11 Te -3.6348465 0.0000000 0.2352197 0.0000000 -3.4506041 0.0000000 0.1955787 0.0000000 -2.3210090 12 Te -3.6348465 0.0000000 0.2352197 0.0000000 -3.4506041 0.0000000 0.1955787 0.0000000 -2.3210090 13 Te -2.7947977 0.0000000 -0.1141702 0.0000000 -3.1637411 0.0000000 -0.2666498 0.0000000 -2.6739589 14 Te -2.7947977 0.0000000 -0.1141702 0.0000000 -3.1637411 0.0000000 -0.2666498 0.0000000 -2.6739589 15 Te -2.7947977 0.0000000 0.1141702 0.0000000 -3.1637411 0.0000000 0.2666498 0.0000000 -2.6739589 16 Te -2.7947977 0.0000000 0.1141702 0.0000000 -3.1637411 0.0000000 0.2666498 0.0000000 -2.6739589 17 Ba 3.1319847 0.0000000 0.0440921 0.0000000 2.6027006 0.0000000 -0.2069144 0.0000000 2.9888148 18 Ba 3.1319847 0.0000000 0.0440921 0.0000000 2.6027006 0.0000000 -0.2069144 0.0000000 2.9888148 19 Ba 3.1319847 0.0000000 -0.0440921 0.0000000 2.6027006 0.0000000 0.2069144 0.0000000 2.9888148 20 Ba 3.1319847 0.0000000 -0.0440921 0.0000000 2.6027006 0.0000000 0.2069144 0.0000000 2.9888148 21 Tb 3.8900209 0.0000000 -0.4444190 0.0000000 5.3173483 0.0000000 -0.2602902 0.0000000 3.9645314 22 Tb 3.8900209 0.0000000 -0.4444190 0.0000000 5.3173483 0.0000000 -0.2602902 0.0000000 3.9645314 23 Tb 3.8900209 0.0000000 0.4444190 0.0000000 5.3173483 0.0000000 0.2602902 0.0000000 3.9645314 24 Tb 3.8900209 0.0000000 0.4444190 0.0000000 5.3173483 0.0000000 0.2602902 0.0000000 3.9645314 25 Tb 3.8165412 0.0000000 -0.3104536 0.0000000 4.9917826 0.0000000 -0.1832433 0.0000000 4.8086934 26 Tb 3.8165412 0.0000000 -0.3104536 0.0000000 4.9917826 0.0000000 -0.1832433 0.0000000 4.8086934 27 Tb 3.8165412 0.0000000 0.3104536 0.0000000 4.9917826 0.0000000 0.1832433 0.0000000 4.8086934 28 Tb 3.8165412 0.0000000 0.3104536 0.0000000 4.9917826 0.0000000 0.1832433 0.0000000 4.8086934 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zxz) 0.00000000 (zxz) 0.00000000 (zzx) 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 03:01:19]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:01:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.608183070000001 0.000000000000000 0.000000000000000 b 0.000000000000000 4.429185700000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.070719070000003 Atomic positions (fractional): 1 Te 0.97583284189685 0.25000000000000 0.28335883136084 127.600 2 Te 0.02416715810315 0.75000000000000 0.71664116863916 127.600 3 Te 0.47583284189684 0.25000000000000 0.21664116863916 127.600 4 Te 0.52416715810315 0.75000000000000 0.78335883136084 127.600 5 Te 0.86936529236002 0.25000000000000 0.52711174771391 127.600 6 Te 0.13063470763998 0.75000000000000 0.47288825228609 127.600 7 Te 0.36936529236001 0.25000000000000 0.97288825228609 127.600 8 Te 0.63063470763998 0.75000000000000 0.02711174771391 127.600 9 Te 0.79225538246341 0.25000000000000 0.83589067774691 127.600 10 Te 0.20774461753659 0.75000000000000 0.16410932225309 127.600 11 Te 0.29225538246341 0.25000000000000 0.66410932225309 127.600 12 Te 0.70774461753659 0.75000000000000 0.33589067774691 127.600 13 Te 0.91198490111494 0.75000000000000 0.07871238836543 127.600 14 Te 0.08801509888506 0.25000000000000 0.92128761163457 127.600 15 Te 0.41198490111494 0.75000000000000 0.42128761163457 127.600 16 Te 0.58801509888506 0.25000000000000 0.57871238836543 127.600 17 Ba 0.75850060990891 0.75000000000000 0.66815800441319 137.327 18 Ba 0.24149939009109 0.25000000000000 0.33184199558681 137.327 19 Ba 0.25850060990891 0.75000000000000 0.83184199558681 137.327 20 Ba 0.74149939009109 0.25000000000000 0.16815800441319 137.327 21 Tb 0.57832651572072 0.25000000000000 0.90327125244814 158.925 22 Tb 0.42167348427928 0.75000000000000 0.09672874755186 158.925 23 Tb 0.07832651572072 0.25000000000000 0.59672874755186 158.925 24 Tb 0.92167348427928 0.75000000000000 0.40327125244814 158.925 25 Tb 0.43625826865979 0.75000000000000 0.60865054125474 158.925 26 Tb 0.56374173134021 0.25000000000000 0.39134945874526 158.925 27 Tb 0.93625826865979 0.75000000000000 0.89134945874526 158.925 28 Tb 0.06374173134021 0.25000000000000 0.10865054125475 158.925 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.608183070000001 0.000000000000000 0.000000000000000 b 0.000000000000000 17.716742799999999 0.000000000000000 c 0.000000000000000 0.000000000000000 16.070719070000003 Atomic positions (fractional): 1 Te 0.97583284189685 0.06250000000000 0.28335883136084 127.600 > 1 2 Te 0.97583284189685 0.31250000000000 0.28335883136084 127.600 > 1 3 Te 0.97583284189685 0.56250000000000 0.28335883136084 127.600 > 1 4 Te 0.97583284189685 0.81250000000000 0.28335883136084 127.600 > 1 5 Te 0.02416715810315 0.18750000000000 0.71664116863916 127.600 > 5 6 Te 0.02416715810315 0.43750000000000 0.71664116863916 127.600 > 5 7 Te 0.02416715810315 0.68750000000000 0.71664116863916 127.600 > 5 8 Te 0.02416715810315 0.93750000000000 0.71664116863916 127.600 > 5 9 Te 0.47583284189684 0.06250000000000 0.21664116863916 127.600 > 9 10 Te 0.47583284189684 0.31250000000000 0.21664116863916 127.600 > 9 11 Te 0.47583284189684 0.56250000000000 0.21664116863916 127.600 > 9 12 Te 0.47583284189684 0.81250000000000 0.21664116863916 127.600 > 9 13 Te 0.52416715810315 0.18750000000000 0.78335883136084 127.600 > 13 14 Te 0.52416715810315 0.43750000000000 0.78335883136084 127.600 > 13 15 Te 0.52416715810315 0.68750000000000 0.78335883136084 127.600 > 13 16 Te 0.52416715810315 0.93750000000000 0.78335883136084 127.600 > 13 17 Te 0.86936529236002 0.06250000000000 0.52711174771391 127.600 > 17 18 Te 0.86936529236002 0.31250000000000 0.52711174771391 127.600 > 17 19 Te 0.86936529236002 0.56250000000000 0.52711174771391 127.600 > 17 20 Te 0.86936529236002 0.81250000000000 0.52711174771391 127.600 > 17 21 Te 0.13063470763998 0.18750000000000 0.47288825228609 127.600 > 21 22 Te 0.13063470763998 0.43750000000000 0.47288825228609 127.600 > 21 23 Te 0.13063470763998 0.68750000000000 0.47288825228609 127.600 > 21 24 Te 0.13063470763998 0.93750000000000 0.47288825228609 127.600 > 21 25 Te 0.36936529236001 0.06250000000000 0.97288825228609 127.600 > 25 26 Te 0.36936529236001 0.31250000000000 0.97288825228609 127.600 > 25 27 Te 0.36936529236001 0.56250000000000 0.97288825228609 127.600 > 25 28 Te 0.36936529236001 0.81250000000000 0.97288825228609 127.600 > 25 29 Te 0.63063470763998 0.18750000000000 0.02711174771391 127.600 > 29 30 Te 0.63063470763998 0.43750000000000 0.02711174771391 127.600 > 29 31 Te 0.63063470763998 0.68750000000000 0.02711174771391 127.600 > 29 32 Te 0.63063470763998 0.93750000000000 0.02711174771391 127.600 > 29 33 Te 0.79225538246341 0.06250000000000 0.83589067774691 127.600 > 33 34 Te 0.79225538246341 0.31250000000000 0.83589067774691 127.600 > 33 35 Te 0.79225538246341 0.56250000000000 0.83589067774691 127.600 > 33 36 Te 0.79225538246341 0.81250000000000 0.83589067774691 127.600 > 33 37 Te 0.20774461753659 0.18750000000000 0.16410932225309 127.600 > 37 38 Te 0.20774461753659 0.43750000000000 0.16410932225309 127.600 > 37 39 Te 0.20774461753659 0.68750000000000 0.16410932225309 127.600 > 37 40 Te 0.20774461753659 0.93750000000000 0.16410932225309 127.600 > 37 41 Te 0.29225538246341 0.06250000000000 0.66410932225309 127.600 > 41 42 Te 0.29225538246341 0.31250000000000 0.66410932225309 127.600 > 41 43 Te 0.29225538246341 0.56250000000000 0.66410932225309 127.600 > 41 44 Te 0.29225538246341 0.81250000000000 0.66410932225309 127.600 > 41 45 Te 0.70774461753659 0.18750000000000 0.33589067774691 127.600 > 45 46 Te 0.70774461753659 0.43750000000000 0.33589067774691 127.600 > 45 47 Te 0.70774461753659 0.68750000000000 0.33589067774691 127.600 > 45 48 Te 0.70774461753659 0.93750000000000 0.33589067774691 127.600 > 45 49 Te 0.91198490111494 0.18750000000000 0.07871238836543 127.600 > 49 50 Te 0.91198490111494 0.43750000000000 0.07871238836543 127.600 > 49 51 Te 0.91198490111494 0.68750000000000 0.07871238836543 127.600 > 49 52 Te 0.91198490111494 0.93750000000000 0.07871238836543 127.600 > 49 53 Te 0.08801509888506 0.06250000000000 0.92128761163457 127.600 > 53 54 Te 0.08801509888506 0.31250000000000 0.92128761163457 127.600 > 53 55 Te 0.08801509888506 0.56250000000000 0.92128761163457 127.600 > 53 56 Te 0.08801509888506 0.81250000000000 0.92128761163457 127.600 > 53 57 Te 0.41198490111494 0.18750000000000 0.42128761163457 127.600 > 57 58 Te 0.41198490111494 0.43750000000000 0.42128761163457 127.600 > 57 59 Te 0.41198490111494 0.68750000000000 0.42128761163457 127.600 > 57 60 Te 0.41198490111494 0.93750000000000 0.42128761163457 127.600 > 57 61 Te 0.58801509888506 0.06250000000000 0.57871238836543 127.600 > 61 62 Te 0.58801509888506 0.31250000000000 0.57871238836543 127.600 > 61 63 Te 0.58801509888506 0.56250000000000 0.57871238836543 127.600 > 61 64 Te 0.58801509888506 0.81250000000000 0.57871238836543 127.600 > 61 65 Ba 0.75850060990891 0.18750000000000 0.66815800441319 137.327 > 65 66 Ba 0.75850060990891 0.43750000000000 0.66815800441319 137.327 > 65 67 Ba 0.75850060990891 0.68750000000000 0.66815800441319 137.327 > 65 68 Ba 0.75850060990891 0.93750000000000 0.66815800441319 137.327 > 65 69 Ba 0.24149939009109 0.06250000000000 0.33184199558681 137.327 > 69 70 Ba 0.24149939009109 0.31250000000000 0.33184199558681 137.327 > 69 71 Ba 0.24149939009109 0.56250000000000 0.33184199558681 137.327 > 69 72 Ba 0.24149939009109 0.81250000000000 0.33184199558681 137.327 > 69 73 Ba 0.25850060990891 0.18750000000000 0.83184199558681 137.327 > 73 74 Ba 0.25850060990891 0.43750000000000 0.83184199558681 137.327 > 73 75 Ba 0.25850060990891 0.68750000000000 0.83184199558681 137.327 > 73 76 Ba 0.25850060990891 0.93750000000000 0.83184199558681 137.327 > 73 77 Ba 0.74149939009109 0.06250000000000 0.16815800441319 137.327 > 77 78 Ba 0.74149939009109 0.31250000000000 0.16815800441319 137.327 > 77 79 Ba 0.74149939009109 0.56250000000000 0.16815800441319 137.327 > 77 80 Ba 0.74149939009109 0.81250000000000 0.16815800441319 137.327 > 77 81 Tb 0.57832651572072 0.06250000000000 0.90327125244814 158.925 > 81 82 Tb 0.57832651572072 0.31250000000000 0.90327125244814 158.925 > 81 83 Tb 0.57832651572072 0.56250000000000 0.90327125244814 158.925 > 81 84 Tb 0.57832651572072 0.81250000000000 0.90327125244814 158.925 > 81 85 Tb 0.42167348427928 0.18750000000000 0.09672874755186 158.925 > 85 86 Tb 0.42167348427928 0.43750000000000 0.09672874755186 158.925 > 85 87 Tb 0.42167348427928 0.68750000000000 0.09672874755186 158.925 > 85 88 Tb 0.42167348427928 0.93750000000000 0.09672874755186 158.925 > 85 89 Tb 0.07832651572072 0.06250000000000 0.59672874755186 158.925 > 89 90 Tb 0.07832651572072 0.31250000000000 0.59672874755186 158.925 > 89 91 Tb 0.07832651572072 0.56250000000000 0.59672874755186 158.925 > 89 92 Tb 0.07832651572072 0.81250000000000 0.59672874755186 158.925 > 89 93 Tb 0.92167348427928 0.18750000000000 0.40327125244814 158.925 > 93 94 Tb 0.92167348427928 0.43750000000000 0.40327125244814 158.925 > 93 95 Tb 0.92167348427928 0.68750000000000 0.40327125244814 158.925 > 93 96 Tb 0.92167348427928 0.93750000000000 0.40327125244814 158.925 > 93 97 Tb 0.43625826865979 0.18750000000000 0.60865054125474 158.925 > 97 98 Tb 0.43625826865979 0.43750000000000 0.60865054125474 158.925 > 97 99 Tb 0.43625826865979 0.68750000000000 0.60865054125474 158.925 > 97 100 Tb 0.43625826865979 0.93750000000000 0.60865054125474 158.925 > 97 101 Tb 0.56374173134021 0.06250000000000 0.39134945874526 158.925 > 101 102 Tb 0.56374173134021 0.31250000000000 0.39134945874526 158.925 > 101 103 Tb 0.56374173134021 0.56250000000000 0.39134945874526 158.925 > 101 104 Tb 0.56374173134021 0.81250000000000 0.39134945874526 158.925 > 101 105 Tb 0.93625826865979 0.18750000000000 0.89134945874526 158.925 > 105 106 Tb 0.93625826865979 0.43750000000000 0.89134945874526 158.925 > 105 107 Tb 0.93625826865979 0.68750000000000 0.89134945874526 158.925 > 105 108 Tb 0.93625826865979 0.93750000000000 0.89134945874526 158.925 > 105 109 Tb 0.06374173134021 0.06250000000000 0.10865054125475 158.925 > 109 110 Tb 0.06374173134021 0.31250000000000 0.10865054125475 158.925 > 109 111 Tb 0.06374173134021 0.56250000000000 0.10865054125475 158.925 > 109 112 Tb 0.06374173134021 0.81250000000000 0.10865054125475 158.925 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.7317827 0.0000000 0.0000000 0.0000000 10.7547548 0.0000000 0.0000000 0.0000000 9.9064431 -------------------------- Born effective charges -------------------------- 1 Te -1.9678854 0.0000000 0.5561016 0.0000000 -2.8910314 0.0000000 0.7868074 0.0000000 -3.7819007 2 Te -1.9678854 0.0000000 0.5561016 0.0000000 -2.8910314 0.0000000 0.7868074 0.0000000 -3.7819007 3 Te -1.9678854 0.0000000 -0.5561016 0.0000000 -2.8910314 0.0000000 -0.7868074 0.0000000 -3.7819007 4 Te -1.9678854 0.0000000 -0.5561016 0.0000000 -2.8910314 0.0000000 -0.7868074 0.0000000 -3.7819007 5 Te -2.4410171 0.0000000 0.1316506 0.0000000 -3.4064548 0.0000000 0.1481559 0.0000000 -2.9851710 6 Te -2.4410171 0.0000000 0.1316506 0.0000000 -3.4064548 0.0000000 0.1481559 0.0000000 -2.9851710 7 Te -2.4410171 0.0000000 -0.1316506 0.0000000 -3.4064548 0.0000000 -0.1481559 0.0000000 -2.9851710 8 Te -2.4410171 0.0000000 -0.1316506 0.0000000 -3.4064548 0.0000000 -0.1481559 0.0000000 -2.9851710 9 Te -3.6348465 0.0000000 -0.2352197 0.0000000 -3.4506041 0.0000000 -0.1955787 0.0000000 -2.3210090 10 Te -3.6348465 0.0000000 -0.2352197 0.0000000 -3.4506041 0.0000000 -0.1955787 0.0000000 -2.3210090 11 Te -3.6348465 0.0000000 0.2352197 0.0000000 -3.4506041 0.0000000 0.1955787 0.0000000 -2.3210090 12 Te -3.6348465 0.0000000 0.2352197 0.0000000 -3.4506041 0.0000000 0.1955787 0.0000000 -2.3210090 13 Te -2.7947977 0.0000000 -0.1141702 0.0000000 -3.1637411 0.0000000 -0.2666498 0.0000000 -2.6739589 14 Te -2.7947977 0.0000000 -0.1141702 0.0000000 -3.1637411 0.0000000 -0.2666498 0.0000000 -2.6739589 15 Te -2.7947977 0.0000000 0.1141702 0.0000000 -3.1637411 0.0000000 0.2666498 0.0000000 -2.6739589 16 Te -2.7947977 0.0000000 0.1141702 0.0000000 -3.1637411 0.0000000 0.2666498 0.0000000 -2.6739589 17 Ba 3.1319847 0.0000000 0.0440921 0.0000000 2.6027006 0.0000000 -0.2069144 0.0000000 2.9888148 18 Ba 3.1319847 0.0000000 0.0440921 0.0000000 2.6027006 0.0000000 -0.2069144 0.0000000 2.9888148 19 Ba 3.1319847 0.0000000 -0.0440921 0.0000000 2.6027006 0.0000000 0.2069144 0.0000000 2.9888148 20 Ba 3.1319847 0.0000000 -0.0440921 0.0000000 2.6027006 0.0000000 0.2069144 0.0000000 2.9888148 21 Tb 3.8900209 0.0000000 -0.4444190 0.0000000 5.3173483 0.0000000 -0.2602902 0.0000000 3.9645314 22 Tb 3.8900209 0.0000000 -0.4444190 0.0000000 5.3173483 0.0000000 -0.2602902 0.0000000 3.9645314 23 Tb 3.8900209 0.0000000 0.4444190 0.0000000 5.3173483 0.0000000 0.2602902 0.0000000 3.9645314 24 Tb 3.8900209 0.0000000 0.4444190 0.0000000 5.3173483 0.0000000 0.2602902 0.0000000 3.9645314 25 Tb 3.8165412 0.0000000 -0.3104536 0.0000000 4.9917826 0.0000000 -0.1832433 0.0000000 4.8086934 26 Tb 3.8165412 0.0000000 -0.3104536 0.0000000 4.9917826 0.0000000 -0.1832433 0.0000000 4.8086934 27 Tb 3.8165412 0.0000000 0.3104536 0.0000000 4.9917826 0.0000000 0.1832433 0.0000000 4.8086934 28 Tb 3.8165412 0.0000000 0.3104536 0.0000000 4.9917826 0.0000000 0.1832433 0.0000000 4.8086934 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zxz) 0.00000000 (zxz) 0.00000000 (zzx) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 11 3 ] 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: 0.42, Number of G-points: 293, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.742 ( 0.000 0.000 0.000) 0.000 0.843 ( 0.000 0.000 0.000) 0.000 0.908 ( 0.000 0.000 0.000) 0.000 0.968 ( 0.000 0.000 0.000) 0.000 0.994 ( 0.000 0.000 0.000) 0.000 1.051 ( 0.000 0.000 0.000) 0.000 1.111 ( 0.000 0.000 0.000) 0.000 1.143 ( 0.000 0.000 0.000) 0.000 1.169 ( 0.000 0.000 0.000) 0.000 1.249 ( 0.000 0.000 0.000) 0.000 1.279 ( 0.000 0.000 0.000) 0.000 1.303 ( 0.000 0.000 0.000) 0.000 1.341 ( 0.000 0.000 0.000) 0.000 1.375 ( 0.000 0.000 0.000) 0.000 1.403 ( 0.000 0.000 0.000) 0.000 1.482 ( 0.000 0.000 0.000) 0.000 1.624 ( 0.000 0.000 0.000) 0.000 1.803 ( 0.000 0.000 0.000) 0.000 1.875 ( 0.000 0.000 0.000) 0.000 1.899 ( 0.000 0.000 0.000) 0.000 1.909 ( 0.000 0.000 0.000) 0.000 1.923 ( 0.000 0.000 0.000) 0.000 1.975 ( 0.000 0.000 0.000) 0.000 2.027 ( 0.000 0.000 0.000) 0.000 2.035 ( 0.000 0.000 0.000) 0.000 2.090 ( 0.000 0.000 0.000) 0.000 2.114 ( 0.000 0.000 0.000) 0.000 2.148 ( 0.000 0.000 0.000) 0.000 2.308 ( 0.000 0.000 0.000) 0.000 2.330 ( 0.000 0.000 0.000) 0.000 2.389 ( 0.000 0.000 0.000) 0.000 2.458 ( 0.000 0.000 0.000) 0.000 2.501 ( 0.000 0.000 0.000) 0.000 2.657 ( 0.000 0.000 0.000) 0.000 2.659 ( 0.000 0.000 0.000) 0.000 2.691 ( 0.000 0.000 0.000) 0.000 2.692 ( 0.000 0.000 0.000) 0.000 2.766 ( 0.000 0.000 0.000) 0.000 2.805 ( 0.000 0.000 0.000) 0.000 2.830 ( 0.000 0.000 0.000) 0.000 2.858 ( 0.000 0.000 0.000) 0.000 2.871 ( 0.000 0.000 0.000) 0.000 2.899 ( 0.000 0.000 0.000) 0.000 2.926 ( 0.000 0.000 0.000) 0.000 2.944 ( 0.000 0.000 0.000) 0.000 3.031 ( 0.000 0.000 0.000) 0.000 3.032 ( 0.000 0.000 0.000) 0.000 3.037 ( 0.000 0.000 0.000) 0.000 3.042 ( 0.000 0.000 0.000) 0.000 3.143 ( 0.000 0.000 0.000) 0.000 3.199 ( 0.000 0.000 0.000) 0.000 3.202 ( 0.000 0.000 0.000) 0.000 3.222 ( 0.000 0.000 0.000) 0.000 3.229 ( 0.000 0.000 0.000) 0.000 3.259 ( 0.000 0.000 0.000) 0.000 3.262 ( 0.000 0.000 0.000) 0.000 3.300 ( 0.000 0.000 0.000) 0.000 3.310 ( 0.000 0.000 0.000) 0.000 3.318 ( 0.000 0.000 0.000) 0.000 3.356 ( 0.000 0.000 0.000) 0.000 3.358 ( 0.000 0.000 0.000) 0.000 3.358 ( 0.000 0.000 0.000) 0.000 3.515 ( 0.000 0.000 0.000) 0.000 3.533 ( 0.000 0.000 0.000) 0.000 3.580 ( 0.000 0.000 0.000) 0.000 3.630 ( 0.000 0.000 0.000) 0.000 3.710 ( 0.000 0.000 0.000) 0.000 3.730 ( 0.000 0.000 0.000) 0.000 3.781 ( 0.000 0.000 0.000) 0.000 3.919 ( 0.000 0.000 0.000) 0.000 4.020 ( 0.000 0.000 0.000) 0.000 4.062 ( 0.000 0.000 0.000) 0.000 4.137 ( 0.000 0.000 0.000) 0.000 4.245 ( 0.000 0.000 0.000) 0.000 4.263 ( 0.000 0.000 0.000) 0.000 4.282 ( 0.000 0.000 0.000) 0.000 4.338 ( 0.000 0.000 0.000) 0.000 4.598 ( 0.000 0.000 0.000) 0.000 4.612 ( 0.000 0.000 0.000) 0.000 4.617 ( 0.000 0.000 0.000) 0.000 4.782 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.284 ( 15.070 0.000 0.000) 15.070 0.338 ( 17.775 0.000 0.000) 17.775 0.540 ( 27.777 0.000 0.000) 27.777 0.753 ( -7.752 0.000 0.000) 7.752 0.806 ( 4.888 0.000 0.000) 4.888 0.850 ( -7.321 0.000 0.000) 7.321 0.932 ( -2.645 0.000 0.000) 2.645 1.035 ( 0.412 0.000 0.000) 0.412 1.035 ( 2.637 0.000 0.000) 2.637 1.086 ( -3.539 0.000 0.000) 3.539 1.095 ( -2.074 0.000 0.000) 2.074 1.146 ( -1.961 0.000 0.000) 1.961 1.253 ( -4.733 0.000 0.000) 4.733 1.287 ( 1.877 0.000 0.000) 1.877 1.292 ( 1.017 0.000 0.000) 1.017 1.367 ( -3.833 0.000 0.000) 3.833 1.384 ( 3.302 0.000 0.000) 3.302 1.424 ( 2.329 0.000 0.000) 2.329 1.452 ( -2.195 0.000 0.000) 2.195 1.629 ( -9.042 0.000 0.000) 9.042 1.736 ( 3.373 0.000 0.000) 3.373 1.855 ( -0.844 0.000 0.000) 0.844 1.904 ( -1.401 0.000 0.000) 1.401 1.911 ( 3.568 0.000 0.000) 3.568 1.955 ( 3.266 0.000 0.000) 3.266 1.994 ( 1.069 0.000 0.000) 1.069 1.995 ( -1.350 0.000 0.000) 1.350 2.021 ( -6.293 0.000 0.000) 6.293 2.076 ( -3.813 0.000 0.000) 3.813 2.094 ( 3.797 0.000 0.000) 3.797 2.112 ( -3.623 0.000 0.000) 3.623 2.241 ( -5.100 0.000 0.000) 5.100 2.359 ( -5.246 0.000 0.000) 5.246 2.406 ( 3.130 0.000 0.000) 3.130 2.412 ( -8.514 0.000 0.000) 8.514 2.502 ( -0.935 0.000 0.000) 0.935 2.663 ( 1.406 0.000 0.000) 1.406 2.675 ( 2.359 0.000 0.000) 2.359 2.752 ( -0.090 0.000 0.000) 0.090 2.788 ( 2.575 0.000 0.000) 2.575 2.797 ( 2.678 0.000 0.000) 2.678 2.816 ( 0.985 0.000 0.000) 0.985 2.825 ( 2.168 0.000 0.000) 2.168 2.852 ( 2.143 0.000 0.000) 2.143 2.888 ( 2.009 0.000 0.000) 2.009 2.902 ( 0.222 0.000 0.000) 0.222 2.925 ( -0.034 0.000 0.000) 0.034 2.972 ( 1.189 0.000 0.000) 1.189 2.993 ( -3.039 0.000 0.000) 3.039 3.038 ( 0.175 0.000 0.000) 0.175 3.046 ( -1.094 0.000 0.000) 1.094 3.056 ( 0.360 0.000 0.000) 0.360 3.137 ( -0.437 0.000 0.000) 0.437 3.173 ( -1.900 0.000 0.000) 1.900 3.226 ( -0.239 0.000 0.000) 0.239 3.230 ( -0.372 0.000 0.000) 0.372 3.247 ( -0.290 0.000 0.000) 0.290 3.252 ( 1.025 0.000 0.000) 1.025 3.288 ( 1.393 0.000 0.000) 1.393 3.293 ( -0.717 0.000 0.000) 0.717 3.317 ( -0.184 0.000 0.000) 0.184 3.333 ( -1.916 0.000 0.000) 1.916 3.357 ( 4.346 0.000 0.000) 4.346 3.410 ( 3.768 0.000 0.000) 3.768 3.464 ( 7.744 0.000 0.000) 7.744 3.517 ( -1.010 0.000 0.000) 1.010 3.561 ( 3.782 0.000 0.000) 3.782 3.581 ( 0.430 0.000 0.000) 0.430 3.649 ( 1.222 0.000 0.000) 1.222 3.713 ( 0.847 0.000 0.000) 0.847 3.819 ( 4.408 0.000 0.000) 4.408 3.852 ( -5.168 0.000 0.000) 5.168 4.034 ( -1.880 0.000 0.000) 1.880 4.054 ( 1.285 0.000 0.000) 1.285 4.058 ( -7.341 0.000 0.000) 7.341 4.186 ( -3.270 0.000 0.000) 3.270 4.240 ( -0.314 0.000 0.000) 0.314 4.265 ( -1.438 0.000 0.000) 1.438 4.357 ( 2.264 0.000 0.000) 2.264 4.496 ( -4.064 0.000 0.000) 4.064 4.641 ( 2.237 0.000 0.000) 2.237 4.643 ( 3.154 0.000 0.000) 3.154 4.775 ( -0.762 0.000 0.000) 0.762 4.780 ( -1.426 0.000 0.000) 1.426 ======================= Grid point 2 (3/36) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.546 ( -13.206 0.000 0.000) 13.206 0.546 ( 13.206 0.000 0.000) 13.206 0.640 ( -14.643 0.000 0.000) 14.643 0.640 ( 14.643 0.000 0.000) 14.643 0.871 ( -6.049 0.000 0.000) 6.049 0.871 ( 6.049 0.000 0.000) 6.049 0.990 ( -7.521 0.000 0.000) 7.521 0.990 ( 7.521 0.000 0.000) 7.521 1.093 ( -0.561 0.000 0.000) 0.561 1.093 ( 0.561 0.000 0.000) 0.561 1.117 ( -17.303 0.000 0.000) 17.303 1.117 ( 17.303 0.000 0.000) 17.303 1.150 ( -5.118 0.000 0.000) 5.118 1.150 ( 5.118 0.000 0.000) 5.118 1.304 ( -0.041 0.000 0.000) 0.041 1.304 ( 0.041 0.000 0.000) 0.041 1.433 ( -1.610 0.000 0.000) 1.610 1.433 ( 1.610 0.000 0.000) 1.610 1.480 ( -4.140 0.000 0.000) 4.140 1.480 ( 4.140 0.000 0.000) 4.140 1.866 ( -2.522 0.000 0.000) 2.522 1.866 ( 2.522 0.000 0.000) 2.522 1.882 ( -7.958 0.000 0.000) 7.958 1.882 ( 7.958 0.000 0.000) 7.958 1.992 ( -4.891 0.000 0.000) 4.891 1.992 ( 4.891 0.000 0.000) 4.891 1.994 ( -0.745 0.000 0.000) 0.745 1.994 ( 0.745 0.000 0.000) 0.745 2.031 ( -4.674 0.000 0.000) 4.674 2.031 ( 4.674 0.000 0.000) 4.674 2.177 ( -4.419 0.000 0.000) 4.419 2.177 ( 4.419 0.000 0.000) 4.419 2.283 ( -2.703 0.000 0.000) 2.703 2.283 ( 2.703 0.000 0.000) 2.703 2.477 ( -2.401 0.000 0.000) 2.401 2.477 ( 2.401 0.000 0.000) 2.401 2.699 ( -2.189 0.000 0.000) 2.189 2.699 ( 2.189 0.000 0.000) 2.189 2.737 ( -2.689 0.000 0.000) 2.689 2.737 ( 2.689 0.000 0.000) 2.689 2.828 ( -0.173 0.000 0.000) 0.173 2.828 ( 0.173 0.000 0.000) 0.173 2.895 ( -1.627 0.000 0.000) 1.627 2.895 ( 1.627 0.000 0.000) 1.627 2.937 ( -2.068 0.000 0.000) 2.068 2.937 ( 2.068 0.000 0.000) 2.068 2.950 ( -0.525 0.000 0.000) 0.525 2.950 ( 0.525 0.000 0.000) 0.525 2.965 ( -4.604 0.000 0.000) 4.604 2.965 ( 4.604 0.000 0.000) 4.604 3.049 ( -0.890 0.000 0.000) 0.890 3.049 ( 0.890 0.000 0.000) 0.890 3.142 ( -1.174 0.000 0.000) 1.174 3.142 ( 1.174 0.000 0.000) 1.174 3.224 ( -0.102 0.000 0.000) 0.102 3.224 ( 0.102 0.000 0.000) 0.102 3.275 ( -1.188 0.000 0.000) 1.188 3.275 ( 1.188 0.000 0.000) 1.188 3.283 ( -3.080 0.000 0.000) 3.080 3.283 ( 3.080 0.000 0.000) 3.080 3.308 ( -0.814 0.000 0.000) 0.814 3.308 ( 0.814 0.000 0.000) 0.814 3.434 ( -2.604 0.000 0.000) 2.604 3.434 ( 2.604 0.000 0.000) 2.604 3.510 ( -1.134 0.000 0.000) 1.134 3.510 ( 1.134 0.000 0.000) 1.134 3.613 ( -0.653 0.000 0.000) 0.653 3.613 ( 0.653 0.000 0.000) 0.653 3.687 ( -4.310 0.000 0.000) 4.310 3.687 ( 4.310 0.000 0.000) 4.310 3.872 ( -6.919 0.000 0.000) 6.919 3.872 ( 6.919 0.000 0.000) 6.919 3.947 ( -4.467 0.000 0.000) 4.467 3.947 ( 4.467 0.000 0.000) 4.467 4.113 ( -4.084 0.000 0.000) 4.084 4.113 ( 4.084 0.000 0.000) 4.084 4.244 ( -0.748 0.000 0.000) 0.748 4.244 ( 0.748 0.000 0.000) 0.748 4.417 ( -4.059 0.000 0.000) 4.059 4.417 ( 4.059 0.000 0.000) 4.059 4.675 ( -0.457 0.000 0.000) 0.457 4.675 ( 0.457 0.000 0.000) 0.457 4.761 ( -0.107 0.000 0.000) 0.107 4.761 ( 0.107 0.000 0.000) 0.107 ======================= Grid point 5 (4/36) ======================= q-point: ( 0.00 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.377 ( 0.000 18.093 0.000) 18.093 0.411 ( 0.000 19.730 0.000) 19.730 0.699 ( 0.000 32.284 0.000) 32.284 0.805 ( 0.000 5.691 0.000) 5.691 0.901 ( 0.000 5.379 0.000) 5.379 0.962 ( 0.000 4.175 0.000) 4.175 1.001 ( 0.000 3.229 0.000) 3.229 1.075 ( 0.000 5.525 0.000) 5.525 1.150 ( 0.000 2.370 0.000) 2.370 1.153 ( 0.000 7.139 0.000) 7.139 1.190 ( 0.000 2.304 0.000) 2.304 1.194 ( 0.000 5.421 0.000) 5.421 1.206 ( 0.000 -2.154 0.000) 2.154 1.344 ( 0.000 3.514 0.000) 3.514 1.366 ( 0.000 -0.083 0.000) 0.083 1.371 ( 0.000 2.916 0.000) 2.916 1.372 ( 0.000 11.793 0.000) 11.793 1.460 ( 0.000 4.530 0.000) 4.530 1.601 ( 0.000 -7.334 0.000) 7.334 1.660 ( 0.000 10.774 0.000) 10.774 1.668 ( 0.000 3.120 0.000) 3.120 1.849 ( 0.000 -1.213 0.000) 1.213 1.889 ( 0.000 -0.259 0.000) 0.259 1.902 ( 0.000 -1.850 0.000) 1.850 1.978 ( 0.000 -3.377 0.000) 3.377 2.031 ( 0.000 -1.745 0.000) 1.745 2.033 ( 0.000 4.778 0.000) 4.778 2.085 ( 0.000 0.848 0.000) 0.848 2.146 ( 0.000 -0.476 0.000) 0.476 2.160 ( 0.000 13.648 0.000) 13.648 2.182 ( 0.000 6.865 0.000) 6.865 2.302 ( 0.000 0.472 0.000) 0.472 2.347 ( 0.000 1.428 0.000) 1.428 2.399 ( 0.000 0.254 0.000) 0.254 2.472 ( 0.000 -3.136 0.000) 3.136 2.485 ( 0.000 0.724 0.000) 0.724 2.592 ( 0.000 -1.294 0.000) 1.294 2.627 ( 0.000 -2.124 0.000) 2.124 2.636 ( 0.000 -3.434 0.000) 3.434 2.666 ( 0.000 -2.914 0.000) 2.914 2.751 ( 0.000 -3.705 0.000) 3.705 2.800 ( 0.000 -0.916 0.000) 0.916 2.838 ( 0.000 -1.549 0.000) 1.549 2.846 ( 0.000 -3.464 0.000) 3.464 2.903 ( 0.000 3.947 0.000) 3.947 2.913 ( 0.000 -1.059 0.000) 1.059 2.965 ( 0.000 4.354 0.000) 4.354 2.970 ( 0.000 6.102 0.000) 6.102 3.069 ( 0.000 2.420 0.000) 2.420 3.076 ( 0.000 3.325 0.000) 3.325 3.091 ( 0.000 2.063 0.000) 2.063 3.101 ( 0.000 4.395 0.000) 4.395 3.152 ( 0.000 -1.183 0.000) 1.183 3.224 ( 0.000 0.220 0.000) 0.220 3.267 ( 0.000 7.417 0.000) 7.417 3.309 ( 0.000 1.927 0.000) 1.927 3.329 ( 0.000 5.743 0.000) 5.743 3.339 ( 0.000 2.730 0.000) 2.730 3.340 ( 0.000 2.887 0.000) 2.887 3.356 ( 0.000 3.049 0.000) 3.049 3.364 ( 0.000 9.605 0.000) 9.605 3.373 ( 0.000 6.695 0.000) 6.695 3.460 ( 0.000 7.138 0.000) 7.138 3.463 ( 0.000 9.173 0.000) 9.173 3.526 ( 0.000 0.982 0.000) 0.982 3.530 ( 0.000 -0.295 0.000) 0.295 3.571 ( 0.000 -0.772 0.000) 0.772 3.622 ( 0.000 -0.836 0.000) 0.836 3.723 ( 0.000 -0.899 0.000) 0.899 3.728 ( 0.000 1.188 0.000) 1.188 3.763 ( 0.000 -1.500 0.000) 1.500 3.917 ( 0.000 0.729 0.000) 0.729 4.000 ( 0.000 -2.294 0.000) 2.294 4.061 ( 0.000 0.857 0.000) 0.857 4.111 ( 0.000 -2.341 0.000) 2.341 4.194 ( 0.000 -4.621 0.000) 4.621 4.240 ( 0.000 -3.938 0.000) 3.938 4.245 ( 0.000 -1.353 0.000) 1.353 4.265 ( 0.000 -6.741 0.000) 6.741 4.535 ( 0.000 -6.719 0.000) 6.719 4.544 ( 0.000 -4.891 0.000) 4.891 4.546 ( 0.000 -6.446 0.000) 6.446 4.683 ( 0.000 -0.707 0.000) 0.707 4.708 ( 0.000 -6.607 0.000) 6.607 ======================= Grid point 6 (5/36) ======================= q-point: ( 0.25 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.483 ( 10.937 11.673 0.000) 15.996 0.491 ( 7.778 15.754 0.000) 17.570 0.817 ( -0.583 9.200 0.000) 9.219 0.834 ( -0.034 7.296 0.000) 7.296 0.891 ( 12.579 19.121 0.000) 22.888 0.927 ( -5.704 5.905 0.000) 8.210 0.980 ( -2.620 4.455 0.000) 5.168 1.051 ( -4.384 -0.871 0.000) 4.470 1.069 ( -1.362 5.236 0.000) 5.410 1.162 ( 1.818 5.845 0.000) 6.122 1.164 ( -2.083 3.667 0.000) 4.217 1.195 ( 0.514 3.725 0.000) 3.760 1.270 ( 0.917 1.408 0.000) 1.681 1.316 ( -1.843 5.551 0.000) 5.849 1.369 ( 0.011 9.315 0.000) 9.315 1.391 ( 1.960 0.471 0.000) 2.016 1.404 ( 2.948 2.713 0.000) 4.006 1.496 ( 3.337 6.302 0.000) 7.131 1.565 ( -5.590 0.077 0.000) 5.590 1.630 ( -2.718 7.719 0.000) 8.183 1.708 ( 4.159 -1.270 0.000) 4.349 1.826 ( -2.859 0.695 0.000) 2.942 1.879 ( -2.956 -4.188 0.000) 5.126 1.887 ( 1.844 -0.268 0.000) 1.863 1.944 ( -3.580 -4.553 0.000) 5.792 1.995 ( -3.621 -0.700 0.000) 3.688 2.030 ( -1.023 4.862 0.000) 4.968 2.044 ( -2.908 2.894 0.000) 4.103 2.097 ( -2.344 7.696 0.000) 8.045 2.100 ( -2.994 0.043 0.000) 2.994 2.219 ( 3.204 6.361 0.000) 7.122 2.272 ( -1.938 1.629 0.000) 2.532 2.397 ( 1.644 4.164 0.000) 4.477 2.408 ( -1.806 0.637 0.000) 1.915 2.450 ( -3.146 5.616 0.000) 6.437 2.474 ( 0.701 -1.232 0.000) 1.418 2.572 ( 1.144 -6.701 0.000) 6.798 2.603 ( -1.012 -1.588 0.000) 1.883 2.666 ( -0.266 -4.534 0.000) 4.542 2.699 ( 3.527 -4.350 0.000) 5.600 2.775 ( -3.680 -2.702 0.000) 4.565 2.786 ( 0.735 -4.269 0.000) 4.332 2.806 ( 2.826 -2.377 0.000) 3.693 2.883 ( 1.658 -2.786 0.000) 3.242 2.909 ( 2.495 1.504 0.000) 2.913 2.942 ( 3.203 3.434 0.000) 4.696 2.972 ( 0.731 4.759 0.000) 4.815 2.991 ( 0.082 4.724 0.000) 4.724 3.040 ( -2.665 3.016 0.000) 4.025 3.070 ( -0.083 2.566 0.000) 2.568 3.100 ( -0.480 2.786 0.000) 2.827 3.101 ( -1.633 3.684 0.000) 4.030 3.188 ( 3.788 -1.346 0.000) 4.020 3.251 ( 1.412 4.213 0.000) 4.443 3.278 ( 0.872 4.546 0.000) 4.629 3.301 ( -1.183 4.620 0.000) 4.769 3.322 ( -0.641 2.497 0.000) 2.578 3.338 ( -1.303 8.435 0.000) 8.535 3.342 ( 0.712 3.687 0.000) 3.755 3.363 ( 3.862 2.311 0.000) 4.501 3.377 ( 0.028 5.249 0.000) 5.249 3.417 ( 3.504 6.176 0.000) 7.101 3.438 ( -0.397 8.130 0.000) 8.140 3.508 ( -2.148 0.930 0.000) 2.341 3.533 ( 4.300 6.132 0.000) 7.489 3.571 ( -1.406 3.802 0.000) 4.053 3.575 ( 0.827 -0.484 0.000) 0.959 3.577 ( -3.307 6.173 0.000) 7.003 3.645 ( 1.550 -0.308 0.000) 1.580 3.740 ( 2.469 1.304 0.000) 2.792 3.807 ( 4.141 -1.231 0.000) 4.320 3.839 ( -6.765 0.520 0.000) 6.785 4.019 ( 0.153 -2.133 0.000) 2.139 4.040 ( -7.198 -2.110 0.000) 7.500 4.042 ( -1.594 -0.651 0.000) 1.722 4.185 ( -4.458 -1.081 0.000) 4.587 4.195 ( 1.099 -3.580 0.000) 3.745 4.239 ( -0.817 -1.901 0.000) 2.069 4.302 ( 3.372 -4.880 0.000) 5.932 4.474 ( -4.913 -3.428 0.000) 5.991 4.560 ( 1.331 -7.250 0.000) 7.371 4.574 ( 1.834 -5.955 0.000) 6.231 4.675 ( -0.392 -5.824 0.000) 5.837 4.701 ( -0.764 -6.582 0.000) 6.626 ======================= Grid point 7 (6/36) ======================= q-point: (-0.50 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.652 ( -6.951 9.692 0.000) 11.927 0.652 ( 6.951 9.692 0.000) 11.927 0.735 ( -10.728 6.733 0.000) 12.666 0.735 ( 10.728 6.733 0.000) 12.666 0.918 ( -4.937 3.951 0.000) 6.323 0.918 ( 4.937 3.951 0.000) 6.323 1.030 ( -1.464 2.762 0.000) 3.126 1.030 ( 1.464 2.762 0.000) 3.126 1.122 ( -5.008 8.146 0.000) 9.562 1.122 ( 5.008 8.146 0.000) 9.562 1.221 ( -4.158 4.260 0.000) 5.953 1.221 ( 4.158 4.260 0.000) 5.953 1.251 ( -7.228 7.658 0.000) 10.531 1.251 ( 7.228 7.658 0.000) 10.531 1.384 ( -2.249 7.745 0.000) 8.065 1.384 ( 2.249 7.745 0.000) 8.065 1.453 ( -2.622 2.077 0.000) 3.345 1.453 ( 2.622 2.077 0.000) 3.345 1.566 ( -3.978 7.941 0.000) 8.881 1.566 ( 3.978 7.941 0.000) 8.881 1.800 ( -4.928 -7.760 0.000) 9.192 1.800 ( 4.928 -7.760 0.000) 9.192 1.851 ( -5.343 -1.795 0.000) 5.636 1.851 ( 5.343 -1.795 0.000) 5.636 1.932 ( -2.786 0.435 0.000) 2.820 1.932 ( 2.786 0.435 0.000) 2.820 2.015 ( -0.125 3.478 0.000) 3.480 2.015 ( 0.125 3.478 0.000) 3.480 2.075 ( -0.207 3.047 0.000) 3.054 2.075 ( 0.207 3.047 0.000) 3.054 2.284 ( -1.940 1.535 0.000) 2.474 2.284 ( 1.940 1.535 0.000) 2.474 2.336 ( -1.851 9.277 0.000) 9.460 2.336 ( 1.851 9.277 0.000) 9.460 2.480 ( -0.899 1.383 0.000) 1.650 2.480 ( 0.899 1.383 0.000) 1.650 2.591 ( -1.020 -6.222 0.000) 6.305 2.591 ( 1.020 -6.222 0.000) 6.305 2.687 ( -2.860 -3.264 0.000) 4.340 2.687 ( 2.860 -3.264 0.000) 4.340 2.773 ( -1.653 -4.394 0.000) 4.695 2.773 ( 1.653 -4.394 0.000) 4.695 2.874 ( -2.754 -4.321 0.000) 5.124 2.874 ( 2.754 -4.321 0.000) 5.124 2.964 ( -2.303 2.485 0.000) 3.388 2.964 ( 2.303 2.485 0.000) 3.388 2.989 ( -0.094 4.782 0.000) 4.783 2.989 ( 0.094 4.782 0.000) 4.783 3.034 ( -3.941 3.838 0.000) 5.501 3.034 ( 3.941 3.838 0.000) 5.501 3.082 ( -0.923 2.711 0.000) 2.864 3.082 ( 0.923 2.711 0.000) 2.864 3.245 ( -1.885 0.155 0.000) 1.892 3.245 ( 1.885 0.155 0.000) 1.892 3.293 ( -0.170 4.551 0.000) 4.554 3.293 ( 0.170 4.551 0.000) 4.554 3.316 ( -0.841 7.088 0.000) 7.138 3.316 ( 0.841 7.088 0.000) 7.138 3.360 ( -1.498 6.983 0.000) 7.142 3.360 ( 1.498 6.983 0.000) 7.142 3.439 ( -2.258 3.471 0.000) 4.141 3.439 ( 2.258 3.471 0.000) 4.141 3.445 ( -2.105 8.431 0.000) 8.689 3.445 ( 2.105 8.431 0.000) 8.689 3.533 ( -1.795 2.743 0.000) 3.278 3.533 ( 1.795 2.743 0.000) 3.278 3.614 ( -0.742 0.244 0.000) 0.781 3.614 ( 0.742 0.244 0.000) 0.781 3.710 ( -6.238 1.331 0.000) 6.378 3.710 ( 6.238 1.331 0.000) 6.378 3.857 ( -7.497 -0.317 0.000) 7.504 3.857 ( 7.497 -0.317 0.000) 7.504 3.930 ( -4.461 -2.270 0.000) 5.005 3.930 ( 4.461 -2.270 0.000) 5.005 4.098 ( -4.568 -1.320 0.000) 4.755 4.098 ( 4.568 -1.320 0.000) 4.755 4.220 ( -1.255 -1.844 0.000) 2.230 4.220 ( 1.255 -1.844 0.000) 2.230 4.380 ( -4.938 -3.336 0.000) 5.959 4.380 ( 4.938 -3.336 0.000) 5.959 4.584 ( -0.837 -7.924 0.000) 7.968 4.584 ( 0.837 -7.924 0.000) 7.968 4.682 ( -1.084 -6.561 0.000) 6.650 4.682 ( 1.084 -6.561 0.000) 6.650 ======================= Grid point 10 (7/36) ======================= q-point: ( 0.00 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( 0.000 16.072 0.000) 16.072 0.801 ( 0.000 17.999 0.000) 17.999 0.940 ( 0.000 6.695 0.000) 6.695 1.029 ( 0.000 6.014 0.000) 6.014 1.062 ( 0.000 5.414 0.000) 5.414 1.090 ( 0.000 4.628 0.000) 4.628 1.196 ( 0.000 1.699 0.000) 1.699 1.199 ( 0.000 5.088 0.000) 5.088 1.210 ( 0.000 3.710 0.000) 3.710 1.218 ( 0.000 10.460 0.000) 10.460 1.260 ( 0.000 0.854 0.000) 0.854 1.278 ( 0.000 8.505 0.000) 8.505 1.340 ( 0.000 17.843 0.000) 17.843 1.423 ( 0.000 3.506 0.000) 3.506 1.437 ( 0.000 6.299 0.000) 6.299 1.456 ( 0.000 -3.644 0.000) 3.644 1.472 ( 0.000 7.716 0.000) 7.716 1.544 ( 0.000 3.704 0.000) 3.704 1.699 ( 0.000 -0.120 0.000) 0.120 1.716 ( 0.000 11.890 0.000) 11.890 1.816 ( 0.000 -0.925 0.000) 0.925 1.834 ( 0.000 -0.805 0.000) 0.805 1.875 ( 0.000 0.130 0.000) 0.130 1.958 ( 0.000 12.811 0.000) 12.811 1.968 ( 0.000 3.665 0.000) 3.665 1.979 ( 0.000 -2.567 0.000) 2.567 2.046 ( 0.000 -3.935 0.000) 3.935 2.162 ( 0.000 6.250 0.000) 6.250 2.235 ( 0.000 7.619 0.000) 7.619 2.313 ( 0.000 -2.742 0.000) 2.742 2.330 ( 0.000 -0.417 0.000) 0.417 2.364 ( 0.000 5.698 0.000) 5.698 2.366 ( 0.000 -6.598 0.000) 6.598 2.402 ( 0.000 5.729 0.000) 5.729 2.419 ( 0.000 -3.850 0.000) 3.850 2.453 ( 0.000 11.791 0.000) 11.791 2.557 ( 0.000 -5.962 0.000) 5.962 2.584 ( 0.000 -2.655 0.000) 2.655 2.639 ( 0.000 4.501 0.000) 4.501 2.692 ( 0.000 7.526 0.000) 7.526 2.726 ( 0.000 0.590 0.000) 0.590 2.733 ( 0.000 -3.904 0.000) 3.904 2.770 ( 0.000 -3.349 0.000) 3.349 2.794 ( 0.000 -2.660 0.000) 2.660 2.933 ( 0.000 1.444 0.000) 1.444 2.987 ( 0.000 3.376 0.000) 3.376 3.030 ( 0.000 1.450 0.000) 1.450 3.073 ( 0.000 3.028 0.000) 3.028 3.109 ( 0.000 -0.282 0.000) 0.282 3.123 ( 0.000 3.274 0.000) 3.274 3.126 ( 0.000 1.200 0.000) 1.200 3.165 ( 0.000 2.127 0.000) 2.127 3.186 ( 0.000 3.855 0.000) 3.855 3.252 ( 0.000 2.160 0.000) 2.160 3.298 ( 0.000 0.648 0.000) 0.648 3.355 ( 0.000 1.581 0.000) 1.581 3.378 ( 0.000 1.189 0.000) 1.189 3.397 ( 0.000 1.812 0.000) 1.812 3.430 ( 0.000 3.575 0.000) 3.575 3.520 ( 0.000 0.121 0.000) 0.121 3.524 ( 0.000 9.949 0.000) 9.949 3.539 ( 0.000 1.842 0.000) 1.842 3.557 ( 0.000 -0.447 0.000) 0.447 3.562 ( 0.000 5.437 0.000) 5.437 3.574 ( 0.000 1.737 0.000) 1.737 3.575 ( 0.000 6.257 0.000) 6.257 3.596 ( 0.000 1.819 0.000) 1.819 3.601 ( 0.000 -0.007 0.000) 0.007 3.686 ( 0.000 -1.683 0.000) 1.683 3.745 ( 0.000 1.164 0.000) 1.164 3.748 ( 0.000 2.478 0.000) 2.478 3.928 ( 0.000 -4.464 0.000) 4.464 3.969 ( 0.000 1.493 0.000) 1.493 4.054 ( 0.000 -3.245 0.000) 3.245 4.078 ( 0.000 -6.742 0.000) 6.742 4.103 ( 0.000 -1.146 0.000) 1.146 4.138 ( 0.000 -5.466 0.000) 5.466 4.146 ( 0.000 3.891 0.000) 3.891 4.229 ( 0.000 0.182 0.000) 0.182 4.384 ( 0.000 -8.461 0.000) 8.461 4.384 ( 0.000 -6.764 0.000) 6.764 4.413 ( 0.000 -7.577 0.000) 7.577 4.545 ( 0.000 -8.443 0.000) 8.443 4.650 ( 0.000 -2.526 0.000) 2.526 ======================= Grid point 11 (8/36) ======================= q-point: ( 0.25 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.749 ( 2.848 13.370 0.000) 13.670 0.832 ( 3.154 16.445 0.000) 16.744 0.949 ( 0.447 6.517 0.000) 6.533 1.018 ( -1.148 9.498 0.000) 9.567 1.032 ( -8.352 2.644 0.000) 8.761 1.079 ( 0.302 5.644 0.000) 5.652 1.109 ( -0.797 7.073 0.000) 7.118 1.203 ( -0.164 5.655 0.000) 5.658 1.222 ( -0.119 3.250 0.000) 3.252 1.229 ( 0.923 4.958 0.000) 5.044 1.259 ( -1.378 7.539 0.000) 7.664 1.312 ( 1.354 1.310 0.000) 1.884 1.399 ( 5.255 15.749 0.000) 16.603 1.404 ( 1.103 0.832 0.000) 1.381 1.453 ( 0.793 4.091 0.000) 4.167 1.486 ( 1.409 6.881 0.000) 7.024 1.507 ( 3.862 1.607 0.000) 4.183 1.529 ( -1.149 5.380 0.000) 5.501 1.659 ( -3.192 -2.134 0.000) 3.840 1.696 ( -2.722 1.257 0.000) 2.998 1.790 ( -1.859 4.947 0.000) 5.284 1.809 ( -1.583 2.569 0.000) 3.017 1.871 ( -1.755 0.898 0.000) 1.971 1.890 ( -5.133 -0.676 0.000) 5.177 1.979 ( 1.952 11.312 0.000) 11.479 1.993 ( 1.230 1.944 0.000) 2.300 2.074 ( 1.261 1.741 0.000) 2.150 2.168 ( -0.671 7.392 0.000) 7.423 2.216 ( -1.003 9.298 0.000) 9.352 2.275 ( -4.550 6.723 0.000) 8.118 2.292 ( -1.988 3.167 0.000) 3.740 2.340 ( -0.090 1.970 0.000) 1.972 2.368 ( 1.172 -5.800 0.000) 5.917 2.425 ( 0.961 -6.254 0.000) 6.327 2.440 ( 3.373 0.855 0.000) 3.480 2.532 ( 3.347 7.846 0.000) 8.530 2.581 ( 1.598 -3.077 0.000) 3.467 2.597 ( -4.497 5.107 0.000) 6.804 2.606 ( 2.382 -1.419 0.000) 2.772 2.658 ( -0.169 2.556 0.000) 2.562 2.708 ( -2.527 -0.310 0.000) 2.546 2.727 ( -4.002 -1.438 0.000) 4.252 2.743 ( 1.464 -2.967 0.000) 3.308 2.790 ( -0.696 -5.375 0.000) 5.420 2.944 ( 2.466 1.292 0.000) 2.784 3.020 ( 3.281 3.136 0.000) 4.539 3.054 ( 0.261 2.475 0.000) 2.489 3.084 ( -0.651 1.532 0.000) 1.665 3.087 ( -0.197 3.817 0.000) 3.822 3.123 ( 0.759 2.035 0.000) 2.172 3.145 ( -1.755 1.033 0.000) 2.036 3.156 ( 0.168 2.248 0.000) 2.255 3.209 ( 1.608 3.150 0.000) 3.536 3.276 ( 0.841 0.072 0.000) 0.844 3.313 ( 0.339 0.550 0.000) 0.646 3.358 ( 4.260 0.891 0.000) 4.352 3.360 ( -1.047 1.502 0.000) 1.831 3.406 ( 0.549 2.904 0.000) 2.955 3.434 ( 0.396 2.501 0.000) 2.532 3.490 ( -2.817 1.773 0.000) 3.329 3.524 ( -1.336 4.969 0.000) 5.146 3.534 ( -1.174 4.329 0.000) 4.485 3.558 ( 1.075 0.774 0.000) 1.325 3.577 ( 2.183 4.932 0.000) 5.393 3.582 ( 2.963 1.637 0.000) 3.386 3.594 ( 1.063 1.534 0.000) 1.866 3.634 ( 2.080 0.145 0.000) 2.085 3.644 ( 3.311 3.650 0.000) 4.928 3.672 ( -1.426 1.916 0.000) 2.388 3.734 ( -1.325 1.794 0.000) 2.230 3.770 ( 2.942 -1.614 0.000) 3.356 3.907 ( -3.222 -1.337 0.000) 3.489 3.974 ( 1.774 0.841 0.000) 1.963 4.010 ( -4.368 -0.034 0.000) 4.368 4.015 ( -4.664 0.624 0.000) 4.705 4.115 ( -2.456 -4.833 0.000) 5.421 4.118 ( 3.091 -5.695 0.000) 6.480 4.216 ( -1.391 -0.434 0.000) 1.457 4.229 ( 4.802 0.738 0.000) 4.858 4.342 ( -3.164 -7.195 0.000) 7.860 4.388 ( 0.738 -8.302 0.000) 8.335 4.431 ( 0.914 -7.917 0.000) 7.970 4.540 ( -0.408 -8.169 0.000) 8.179 4.603 ( -4.301 -2.185 0.000) 4.824 ======================= Grid point 12 (9/36) ======================= q-point: (-0.50 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.850 ( -6.879 7.892 0.000) 10.469 0.850 ( 6.879 7.892 0.000) 10.469 0.918 ( -2.558 11.418 0.000) 11.701 0.918 ( 2.558 11.418 0.000) 11.701 1.034 ( -3.012 7.635 0.000) 8.207 1.034 ( 3.012 7.635 0.000) 8.207 1.157 ( -3.665 7.905 0.000) 8.713 1.157 ( 3.665 7.905 0.000) 8.713 1.237 ( -1.298 4.566 0.000) 4.747 1.237 ( 1.298 4.566 0.000) 4.747 1.277 ( -3.322 1.877 0.000) 3.816 1.277 ( 3.322 1.877 0.000) 3.816 1.455 ( -0.305 5.311 0.000) 5.320 1.455 ( 0.305 5.311 0.000) 5.320 1.475 ( -3.224 1.853 0.000) 3.719 1.475 ( 3.224 1.853 0.000) 3.719 1.540 ( -0.952 7.178 0.000) 7.241 1.540 ( 0.952 7.178 0.000) 7.241 1.640 ( -1.781 -4.405 0.000) 4.752 1.640 ( 1.781 -4.405 0.000) 4.752 1.781 ( -1.286 7.421 0.000) 7.532 1.781 ( 1.286 7.421 0.000) 7.532 1.835 ( -0.003 1.076 0.000) 1.076 1.835 ( 0.003 1.076 0.000) 1.076 2.007 ( -0.505 7.750 0.000) 7.766 2.007 ( 0.505 7.750 0.000) 7.766 2.112 ( -3.583 5.327 0.000) 6.420 2.112 ( 3.583 5.327 0.000) 6.420 2.217 ( -1.397 10.929 0.000) 11.018 2.217 ( 1.397 10.929 0.000) 11.018 2.312 ( -2.490 1.620 0.000) 2.971 2.312 ( 2.490 1.620 0.000) 2.971 2.410 ( -2.438 -7.071 0.000) 7.479 2.410 ( 2.438 -7.071 0.000) 7.479 2.510 ( -4.067 1.767 0.000) 4.434 2.510 ( 4.067 1.767 0.000) 4.434 2.578 ( -1.912 6.141 0.000) 6.431 2.578 ( 1.912 6.141 0.000) 6.431 2.656 ( -3.138 0.143 0.000) 3.141 2.656 ( 3.138 0.143 0.000) 3.141 2.681 ( -0.693 -2.471 0.000) 2.566 2.681 ( 0.693 -2.471 0.000) 2.566 2.768 ( -1.243 -5.377 0.000) 5.519 2.768 ( 1.243 -5.377 0.000) 5.519 3.007 ( -3.497 1.146 0.000) 3.680 3.007 ( 3.497 1.146 0.000) 3.680 3.083 ( -0.037 3.816 0.000) 3.816 3.083 ( 0.037 3.816 0.000) 3.816 3.095 ( -3.459 2.068 0.000) 4.030 3.095 ( 3.459 2.068 0.000) 4.030 3.139 ( -1.025 2.581 0.000) 2.777 3.139 ( 1.025 2.581 0.000) 2.777 3.242 ( -2.071 0.211 0.000) 2.081 3.242 ( 2.071 0.211 0.000) 2.081 3.350 ( -0.724 1.319 0.000) 1.505 3.350 ( 0.724 1.319 0.000) 1.505 3.427 ( -3.298 2.055 0.000) 3.886 3.427 ( 3.298 2.055 0.000) 3.886 3.436 ( -1.375 1.599 0.000) 2.109 3.436 ( 1.375 1.599 0.000) 2.109 3.513 ( -0.702 3.862 0.000) 3.925 3.513 ( 0.702 3.862 0.000) 3.925 3.587 ( -1.535 -0.064 0.000) 1.536 3.587 ( 1.535 -0.064 0.000) 1.536 3.621 ( -1.336 5.394 0.000) 5.557 3.621 ( 1.336 5.394 0.000) 5.557 3.645 ( -0.517 1.910 0.000) 1.979 3.645 ( 0.517 1.910 0.000) 1.979 3.704 ( -2.327 0.754 0.000) 2.446 3.704 ( 2.327 0.754 0.000) 2.446 3.846 ( -4.187 -5.043 0.000) 6.554 3.846 ( 4.187 -5.043 0.000) 6.554 3.939 ( -0.917 7.698 0.000) 7.753 3.939 ( 0.917 7.698 0.000) 7.753 4.053 ( -4.019 -3.134 0.000) 5.096 4.053 ( 4.019 -3.134 0.000) 5.096 4.175 ( -2.953 -3.231 0.000) 4.377 4.175 ( 2.953 -3.231 0.000) 4.377 4.293 ( -2.367 -4.574 0.000) 5.150 4.293 ( 2.367 -4.574 0.000) 5.150 4.421 ( -2.224 -6.860 0.000) 7.212 4.421 ( 2.224 -6.860 0.000) 7.212 4.542 ( -1.314 -5.679 0.000) 5.829 4.542 ( 1.314 -5.679 0.000) 5.829 ======================= Grid point 15 (10/36) ======================= q-point: ( 0.00 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.013 ( 0.000 9.986 0.000) 9.986 1.065 ( 0.000 5.628 0.000) 5.628 1.133 ( 0.000 13.420 0.000) 13.420 1.135 ( 0.000 6.063 0.000) 6.063 1.157 ( 0.000 2.638 0.000) 2.638 1.170 ( 0.000 4.628 0.000) 4.628 1.272 ( 0.000 2.485 0.000) 2.485 1.297 ( 0.000 7.407 0.000) 7.407 1.312 ( 0.000 6.002 0.000) 6.002 1.324 ( 0.000 5.385 0.000) 5.385 1.367 ( 0.000 6.699 0.000) 6.699 1.434 ( 0.000 2.300 0.000) 2.300 1.494 ( 0.000 10.668 0.000) 10.668 1.526 ( 0.000 5.778 0.000) 5.778 1.532 ( 0.000 1.164 0.000) 1.164 1.560 ( 0.000 5.600 0.000) 5.600 1.606 ( 0.000 7.509 0.000) 7.509 1.672 ( 0.000 -2.846 0.000) 2.846 1.691 ( 0.000 -0.001 0.000) 0.001 1.742 ( 0.000 5.424 0.000) 5.424 1.814 ( 0.000 -0.498 0.000) 0.498 1.855 ( 0.000 -2.727 0.000) 2.727 1.865 ( 0.000 -0.502 0.000) 0.502 1.950 ( 0.000 0.252 0.000) 0.252 1.984 ( 0.000 -1.240 0.000) 1.240 2.077 ( 0.000 -3.427 0.000) 3.427 2.158 ( 0.000 -5.910 0.000) 5.910 2.177 ( 0.000 2.483 0.000) 2.483 2.233 ( 0.000 -1.229 0.000) 1.229 2.240 ( 0.000 -5.033 0.000) 5.033 2.298 ( 0.000 3.383 0.000) 3.383 2.380 ( 0.000 0.777 0.000) 0.777 2.432 ( 0.000 7.767 0.000) 7.767 2.441 ( 0.000 4.436 0.000) 4.436 2.511 ( 0.000 6.248 0.000) 6.248 2.522 ( 0.000 0.056 0.000) 0.056 2.616 ( 0.000 4.367 0.000) 4.367 2.634 ( 0.000 1.813 0.000) 1.813 2.689 ( 0.000 -0.109 0.000) 0.109 2.691 ( 0.000 -3.545 0.000) 3.545 2.754 ( 0.000 6.225 0.000) 6.225 2.758 ( 0.000 -0.262 0.000) 0.262 2.762 ( 0.000 4.144 0.000) 4.144 2.808 ( 0.000 1.786 0.000) 1.786 2.944 ( 0.000 -0.315 0.000) 0.315 3.035 ( 0.000 0.760 0.000) 0.760 3.038 ( 0.000 0.932 0.000) 0.932 3.107 ( 0.000 1.077 0.000) 1.077 3.118 ( 0.000 3.191 0.000) 3.191 3.152 ( 0.000 2.513 0.000) 2.513 3.180 ( 0.000 1.629 0.000) 1.629 3.226 ( 0.000 3.538 0.000) 3.538 3.256 ( 0.000 2.879 0.000) 2.879 3.278 ( 0.000 -0.591 0.000) 0.591 3.326 ( 0.000 1.848 0.000) 1.848 3.385 ( 0.000 1.367 0.000) 1.367 3.406 ( 0.000 1.479 0.000) 1.479 3.412 ( 0.000 0.155 0.000) 0.155 3.460 ( 0.000 -0.676 0.000) 0.676 3.516 ( 0.000 -0.516 0.000) 0.516 3.539 ( 0.000 -0.915 0.000) 0.915 3.547 ( 0.000 -1.156 0.000) 1.156 3.554 ( 0.000 -3.821 0.000) 3.821 3.555 ( 0.000 -1.318 0.000) 1.318 3.568 ( 0.000 -0.155 0.000) 0.155 3.591 ( 0.000 0.656 0.000) 0.656 3.628 ( 0.000 -0.091 0.000) 0.091 3.668 ( 0.000 3.433 0.000) 3.433 3.719 ( 0.000 0.696 0.000) 0.696 3.805 ( 0.000 -0.301 0.000) 0.301 3.831 ( 0.000 -4.383 0.000) 4.383 3.837 ( 0.000 5.453 0.000) 5.453 3.935 ( 0.000 -0.155 0.000) 0.155 3.945 ( 0.000 -4.558 0.000) 4.558 3.973 ( 0.000 -4.311 0.000) 4.311 4.031 ( 0.000 -4.773 0.000) 4.773 4.163 ( 0.000 0.399 0.000) 0.399 4.231 ( 0.000 -1.771 0.000) 1.771 4.245 ( 0.000 -8.444 0.000) 8.444 4.246 ( 0.000 -2.005 0.000) 2.005 4.258 ( 0.000 3.890 0.000) 3.890 4.307 ( 0.000 0.277 0.000) 0.277 4.389 ( 0.000 -5.989 0.000) 5.989 4.579 ( 0.000 -4.346 0.000) 4.346 ======================= Grid point 16 (11/36) ======================= q-point: ( 0.25 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.002 ( -0.707 10.331 0.000) 10.355 1.082 ( 1.805 6.215 0.000) 6.472 1.091 ( -5.267 4.220 0.000) 6.749 1.134 ( 0.076 11.459 0.000) 11.460 1.158 ( 2.328 4.535 0.000) 5.098 1.191 ( 1.871 4.295 0.000) 4.684 1.254 ( -1.083 6.521 0.000) 6.611 1.301 ( -0.911 6.125 0.000) 6.192 1.325 ( 0.475 3.348 0.000) 3.381 1.343 ( -2.948 5.403 0.000) 6.155 1.355 ( 3.079 6.588 0.000) 7.272 1.410 ( -0.897 1.456 0.000) 1.710 1.462 ( -2.753 9.710 0.000) 10.093 1.515 ( 0.532 4.555 0.000) 4.585 1.519 ( -1.038 1.070 0.000) 1.490 1.591 ( -4.567 1.530 0.000) 4.816 1.605 ( 2.567 3.835 0.000) 4.615 1.616 ( -1.717 3.167 0.000) 3.602 1.653 ( -2.944 2.455 0.000) 3.833 1.716 ( -2.696 1.028 0.000) 2.885 1.818 ( 1.234 -0.019 0.000) 1.235 1.869 ( 1.465 5.221 0.000) 5.423 1.883 ( 1.338 0.646 0.000) 1.485 1.920 ( -2.716 0.969 0.000) 2.884 2.050 ( 5.870 -3.776 0.000) 6.980 2.119 ( 1.593 -1.767 0.000) 2.379 2.160 ( -1.291 0.022 0.000) 1.291 2.167 ( 2.283 -6.041 0.000) 6.458 2.245 ( 3.383 1.839 0.000) 3.851 2.313 ( 1.197 0.992 0.000) 1.555 2.330 ( 5.759 -6.903 0.000) 8.990 2.385 ( -4.837 5.913 0.000) 7.640 2.407 ( -1.918 3.993 0.000) 4.430 2.427 ( 3.632 7.832 0.000) 8.633 2.492 ( -2.227 4.073 0.000) 4.642 2.521 ( 1.308 -0.225 0.000) 1.327 2.646 ( 1.974 4.286 0.000) 4.719 2.647 ( -4.281 1.814 0.000) 4.649 2.664 ( -0.399 -4.250 0.000) 4.269 2.691 ( -3.308 6.850 0.000) 7.607 2.697 ( 1.295 -0.589 0.000) 1.423 2.713 ( -2.735 2.417 0.000) 3.650 2.779 ( 0.890 4.922 0.000) 5.002 2.793 ( -1.170 4.174 0.000) 4.335 2.953 ( 1.562 -0.145 0.000) 1.569 3.059 ( -0.839 -0.297 0.000) 0.890 3.071 ( 1.986 1.701 0.000) 2.615 3.111 ( 0.381 -0.315 0.000) 0.494 3.117 ( 2.246 0.574 0.000) 2.319 3.158 ( -1.911 1.319 0.000) 2.322 3.190 ( 1.885 2.397 0.000) 3.049 3.197 ( -1.439 3.307 0.000) 3.607 3.274 ( 0.113 2.913 0.000) 2.916 3.283 ( 1.107 0.281 0.000) 1.142 3.300 ( -2.379 -1.285 0.000) 2.704 3.385 ( -1.414 1.106 0.000) 1.795 3.393 ( 3.132 2.461 0.000) 3.983 3.433 ( 0.588 0.031 0.000) 0.589 3.458 ( -0.499 -0.859 0.000) 0.993 3.501 ( -1.813 0.029 0.000) 1.813 3.516 ( -1.047 -2.320 0.000) 2.545 3.539 ( -1.042 -1.614 0.000) 1.922 3.550 ( 0.192 0.264 0.000) 0.327 3.577 ( 1.697 -1.406 0.000) 2.204 3.588 ( 0.427 0.489 0.000) 0.649 3.590 ( 1.331 -2.033 0.000) 2.430 3.670 ( 3.335 -1.071 0.000) 3.503 3.702 ( 2.805 3.280 0.000) 4.316 3.716 ( -0.111 0.509 0.000) 0.520 3.773 ( -2.278 -0.478 0.000) 2.327 3.815 ( -1.853 3.486 0.000) 3.948 3.818 ( -2.147 -3.955 0.000) 4.500 3.939 ( 1.475 -2.489 0.000) 2.893 4.001 ( 1.238 -2.300 0.000) 2.612 4.004 ( 4.527 -2.667 0.000) 5.254 4.019 ( -0.052 -3.294 0.000) 3.295 4.125 ( -2.923 2.356 0.000) 3.754 4.189 ( -3.825 -3.235 0.000) 5.010 4.243 ( -0.154 -0.869 0.000) 0.882 4.258 ( 0.538 -6.534 0.000) 6.557 4.281 ( 0.890 -1.726 0.000) 1.942 4.282 ( -1.926 0.088 0.000) 1.928 4.407 ( 2.430 -3.543 0.000) 4.297 4.550 ( -3.049 -3.234 0.000) 4.445 ======================= Grid point 17 (12/36) ======================= q-point: (-0.50 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.013 ( -2.478 8.032 0.000) 8.405 1.013 ( 2.478 8.032 0.000) 8.405 1.120 ( -1.823 7.820 0.000) 8.030 1.120 ( 1.823 7.820 0.000) 8.030 1.202 ( -1.695 6.141 0.000) 6.371 1.202 ( 1.695 6.141 0.000) 6.371 1.269 ( -3.593 3.127 0.000) 4.763 1.269 ( 3.593 3.127 0.000) 4.763 1.304 ( -1.411 3.294 0.000) 3.584 1.304 ( 1.411 3.294 0.000) 3.584 1.401 ( -3.439 9.853 0.000) 10.436 1.401 ( 3.439 9.853 0.000) 10.436 1.478 ( -5.968 -0.147 0.000) 5.970 1.478 ( 5.968 -0.147 0.000) 5.970 1.520 ( -0.570 2.586 0.000) 2.648 1.520 ( 0.570 2.586 0.000) 2.648 1.606 ( -0.114 3.372 0.000) 3.374 1.606 ( 0.114 3.372 0.000) 3.374 1.664 ( -2.631 2.702 0.000) 3.771 1.664 ( 2.631 2.702 0.000) 3.771 1.859 ( -2.780 1.616 0.000) 3.215 1.859 ( 2.780 1.616 0.000) 3.215 1.897 ( -0.106 4.389 0.000) 4.390 1.897 ( 0.106 4.389 0.000) 4.390 2.117 ( -0.611 -2.701 0.000) 2.769 2.117 ( 0.611 -2.701 0.000) 2.769 2.182 ( -3.179 -4.531 0.000) 5.535 2.182 ( 3.179 -4.531 0.000) 5.535 2.313 ( -3.047 4.525 0.000) 5.456 2.313 ( 3.047 4.525 0.000) 5.456 2.340 ( -2.963 0.723 0.000) 3.050 2.340 ( 2.963 0.723 0.000) 3.050 2.427 ( -4.479 0.883 0.000) 4.565 2.427 ( 4.479 0.883 0.000) 4.565 2.535 ( -6.907 9.538 0.000) 11.776 2.535 ( 6.907 9.538 0.000) 11.776 2.577 ( -4.459 -4.308 0.000) 6.200 2.577 ( 4.459 -4.308 0.000) 6.200 2.670 ( -1.140 3.694 0.000) 3.866 2.670 ( 1.140 3.694 0.000) 3.866 2.717 ( -0.329 0.248 0.000) 0.412 2.717 ( 0.329 0.248 0.000) 0.412 2.782 ( -0.011 6.400 0.000) 6.400 2.782 ( 0.011 6.400 0.000) 6.400 3.005 ( -3.509 -0.807 0.000) 3.601 3.005 ( 3.509 -0.807 0.000) 3.601 3.112 ( -0.684 -0.929 0.000) 1.154 3.112 ( 0.684 -0.929 0.000) 1.154 3.134 ( -0.914 1.775 0.000) 1.996 3.134 ( 0.914 1.775 0.000) 1.996 3.191 ( -1.109 2.319 0.000) 2.571 3.191 ( 1.109 2.319 0.000) 2.571 3.261 ( -0.474 1.992 0.000) 2.048 3.261 ( 0.474 1.992 0.000) 2.048 3.356 ( -2.890 -0.728 0.000) 2.980 3.356 ( 2.890 -0.728 0.000) 2.980 3.441 ( -0.934 -0.899 0.000) 1.296 3.441 ( 0.934 -0.899 0.000) 1.296 3.456 ( -2.958 0.981 0.000) 3.117 3.456 ( 2.958 0.981 0.000) 3.117 3.517 ( -0.994 -1.728 0.000) 1.994 3.517 ( 0.994 -1.728 0.000) 1.994 3.570 ( -1.666 0.229 0.000) 1.682 3.570 ( 1.666 0.229 0.000) 1.682 3.603 ( -0.179 -1.910 0.000) 1.918 3.603 ( 0.179 -1.910 0.000) 1.918 3.725 ( -1.339 0.793 0.000) 1.556 3.725 ( 1.339 0.793 0.000) 1.556 3.735 ( -2.314 -0.977 0.000) 2.511 3.735 ( 2.314 -0.977 0.000) 2.511 3.785 ( -0.532 0.653 0.000) 0.843 3.785 ( 0.532 0.653 0.000) 0.843 3.974 ( -2.109 -4.080 0.000) 4.593 3.974 ( 2.109 -4.080 0.000) 4.593 4.061 ( -1.945 1.147 0.000) 2.258 4.061 ( 1.945 1.147 0.000) 2.258 4.105 ( -4.173 -1.310 0.000) 4.374 4.105 ( 4.173 -1.310 0.000) 4.374 4.248 ( -0.863 0.602 0.000) 1.052 4.248 ( 0.863 0.602 0.000) 1.052 4.277 ( -0.785 -6.910 0.000) 6.955 4.277 ( 0.785 -6.910 0.000) 6.955 4.477 ( -4.492 -1.700 0.000) 4.803 4.477 ( 4.492 -1.700 0.000) 4.803 ======================= Grid point 20 (13/36) ======================= q-point: ( 0.00 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.135 ( 0.000 4.506 0.000) 4.506 1.187 ( 0.000 6.578 0.000) 6.578 1.214 ( 0.000 3.341 0.000) 3.341 1.244 ( 0.000 2.808 0.000) 2.808 1.304 ( 0.000 7.167 0.000) 7.167 1.326 ( 0.000 1.932 0.000) 1.932 1.343 ( 0.000 6.935 0.000) 6.935 1.425 ( 0.000 5.854 0.000) 5.854 1.430 ( 0.000 4.229 0.000) 4.229 1.443 ( 0.000 4.285 0.000) 4.285 1.476 ( 0.000 2.540 0.000) 2.540 1.508 ( 0.000 4.731 0.000) 4.731 1.523 ( 0.000 -0.974 0.000) 0.974 1.609 ( 0.000 1.841 0.000) 1.841 1.664 ( 0.000 -4.774 0.000) 4.774 1.670 ( 0.000 5.065 0.000) 5.065 1.696 ( 0.000 11.297 0.000) 11.297 1.713 ( 0.000 -1.769 0.000) 1.769 1.721 ( 0.000 3.150 0.000) 3.150 1.741 ( 0.000 -1.916 0.000) 1.916 1.783 ( 0.000 1.981 0.000) 1.981 1.854 ( 0.000 -0.603 0.000) 0.603 1.860 ( 0.000 5.801 0.000) 5.801 1.943 ( 0.000 2.218 0.000) 2.218 1.984 ( 0.000 2.078 0.000) 2.078 2.001 ( 0.000 -0.807 0.000) 0.807 2.024 ( 0.000 -5.844 0.000) 5.844 2.053 ( 0.000 -7.550 0.000) 7.550 2.174 ( 0.000 0.212 0.000) 0.212 2.208 ( 0.000 -6.335 0.000) 6.335 2.293 ( 0.000 -4.939 0.000) 4.939 2.425 ( 0.000 5.292 0.000) 5.292 2.462 ( 0.000 -9.104 0.000) 9.104 2.488 ( 0.000 -1.140 0.000) 1.140 2.580 ( 0.000 3.352 0.000) 3.352 2.582 ( 0.000 -3.484 0.000) 3.484 2.586 ( 0.000 -4.097 0.000) 4.097 2.626 ( 0.000 -6.032 0.000) 6.032 2.639 ( 0.000 -9.995 0.000) 9.995 2.701 ( 0.000 4.164 0.000) 4.164 2.740 ( 0.000 5.509 0.000) 5.509 2.871 ( 0.000 7.280 0.000) 7.280 2.895 ( 0.000 10.821 0.000) 10.821 2.916 ( 0.000 7.116 0.000) 7.116 2.952 ( 0.000 2.466 0.000) 2.466 3.021 ( 0.000 -1.148 0.000) 1.148 3.108 ( 0.000 4.297 0.000) 4.297 3.168 ( 0.000 -1.625 0.000) 1.625 3.177 ( 0.000 5.258 0.000) 5.258 3.219 ( 0.000 0.035 0.000) 0.035 3.231 ( 0.000 5.660 0.000) 5.660 3.263 ( 0.000 4.006 0.000) 4.006 3.301 ( 0.000 3.536 0.000) 3.536 3.303 ( 0.000 1.604 0.000) 1.604 3.344 ( 0.000 0.354 0.000) 0.354 3.421 ( 0.000 0.730 0.000) 0.730 3.431 ( 0.000 2.900 0.000) 2.900 3.431 ( 0.000 0.696 0.000) 0.696 3.443 ( 0.000 0.151 0.000) 0.151 3.493 ( 0.000 -1.324 0.000) 1.324 3.516 ( 0.000 0.491 0.000) 0.491 3.521 ( 0.000 -1.749 0.000) 1.749 3.542 ( 0.000 0.706 0.000) 0.706 3.543 ( 0.000 -0.385 0.000) 0.385 3.565 ( 0.000 -0.316 0.000) 0.316 3.619 ( 0.000 -0.777 0.000) 0.777 3.638 ( 0.000 2.552 0.000) 2.552 3.673 ( 0.000 -3.736 0.000) 3.736 3.675 ( 0.000 -1.315 0.000) 1.315 3.755 ( 0.000 -3.686 0.000) 3.686 3.761 ( 0.000 -1.633 0.000) 1.633 3.878 ( 0.000 -2.528 0.000) 2.528 3.884 ( 0.000 -4.248 0.000) 4.248 3.916 ( 0.000 1.927 0.000) 1.927 3.936 ( 0.000 -4.605 0.000) 4.605 3.946 ( 0.000 -1.771 0.000) 1.771 4.078 ( 0.000 -7.346 0.000) 7.346 4.091 ( 0.000 -2.548 0.000) 2.548 4.168 ( 0.000 -3.733 0.000) 3.733 4.233 ( 0.000 -4.462 0.000) 4.462 4.288 ( 0.000 2.273 0.000) 2.273 4.338 ( 0.000 1.510 0.000) 1.510 4.349 ( 0.000 0.249 0.000) 0.249 4.483 ( 0.000 -4.648 0.000) 4.648 ======================= Grid point 21 (14/36) ======================= q-point: ( 0.25 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.141 ( 0.739 4.365 0.000) 4.427 1.184 ( -2.083 4.628 0.000) 5.075 1.205 ( 1.780 6.038 0.000) 6.295 1.253 ( 1.004 2.433 0.000) 2.632 1.282 ( -1.878 6.416 0.000) 6.685 1.310 ( -2.248 5.594 0.000) 6.029 1.332 ( -3.331 0.750 0.000) 3.414 1.391 ( 1.496 4.038 0.000) 4.307 1.410 ( -4.868 2.236 0.000) 5.358 1.431 ( -0.625 5.203 0.000) 5.240 1.472 ( -0.101 5.886 0.000) 5.887 1.524 ( -0.676 0.483 0.000) 0.831 1.531 ( 2.650 5.246 0.000) 5.878 1.545 ( -2.454 0.155 0.000) 2.459 1.636 ( -1.814 0.322 0.000) 1.843 1.645 ( -1.063 5.572 0.000) 5.672 1.681 ( -2.328 7.678 0.000) 8.024 1.724 ( -1.721 5.527 0.000) 5.789 1.743 ( 1.363 5.032 0.000) 5.213 1.768 ( 0.735 2.808 0.000) 2.903 1.825 ( 0.459 -0.302 0.000) 0.549 1.832 ( 5.504 -6.738 0.000) 8.700 1.927 ( 5.085 4.856 0.000) 7.031 1.938 ( -0.572 -0.762 0.000) 0.953 1.996 ( 2.166 1.900 0.000) 2.881 2.015 ( -0.680 -5.918 0.000) 5.957 2.067 ( 3.733 -0.979 0.000) 3.859 2.079 ( -0.107 -2.962 0.000) 2.964 2.173 ( 1.520 -4.092 0.000) 4.365 2.225 ( 2.122 -6.725 0.000) 7.052 2.254 ( -3.388 -7.238 0.000) 7.992 2.376 ( -6.187 -8.743 0.000) 10.711 2.484 ( 4.936 4.499 0.000) 6.679 2.492 ( 0.177 -0.584 0.000) 0.611 2.559 ( -2.220 3.839 0.000) 4.434 2.581 ( -0.834 -2.776 0.000) 2.899 2.619 ( 3.111 -2.118 0.000) 3.764 2.652 ( 3.212 -3.940 0.000) 5.083 2.657 ( -0.941 1.615 0.000) 1.869 2.690 ( 1.664 -5.429 0.000) 5.679 2.802 ( 3.622 6.080 0.000) 7.077 2.848 ( -2.081 3.550 0.000) 4.115 2.872 ( -1.502 7.209 0.000) 7.364 2.910 ( -0.515 10.478 0.000) 10.491 2.980 ( 2.142 4.574 0.000) 5.051 3.032 ( 0.425 -1.776 0.000) 1.826 3.088 ( -1.946 1.610 0.000) 2.525 3.127 ( -4.024 -0.409 0.000) 4.044 3.163 ( -0.239 1.519 0.000) 1.538 3.196 ( -1.500 5.284 0.000) 5.493 3.225 ( 0.005 0.559 0.000) 0.559 3.276 ( -1.529 4.722 0.000) 4.964 3.290 ( 2.033 3.138 0.000) 3.739 3.327 ( 0.620 2.215 0.000) 2.300 3.330 ( -1.075 2.834 0.000) 3.031 3.405 ( -2.523 0.869 0.000) 2.668 3.419 ( 0.063 -0.783 0.000) 0.785 3.433 ( -0.782 -0.256 0.000) 0.823 3.449 ( 1.950 2.407 0.000) 3.098 3.487 ( -0.799 -1.313 0.000) 1.537 3.498 ( -1.128 0.618 0.000) 1.286 3.524 ( -0.250 -0.735 0.000) 0.776 3.556 ( 1.295 -0.850 0.000) 1.549 3.559 ( 1.063 0.118 0.000) 1.070 3.569 ( 0.528 -0.431 0.000) 0.681 3.604 ( -0.854 0.183 0.000) 0.873 3.663 ( 1.724 -0.008 0.000) 1.724 3.673 ( 0.302 -2.912 0.000) 2.928 3.699 ( 1.384 -2.004 0.000) 2.435 3.737 ( -1.321 -1.667 0.000) 2.127 3.758 ( -0.223 -2.500 0.000) 2.510 3.831 ( -2.672 -1.768 0.000) 3.204 3.882 ( 0.507 -2.663 0.000) 2.710 3.921 ( -1.424 -4.382 0.000) 4.607 3.973 ( 2.274 -3.239 0.000) 3.957 3.987 ( 3.768 -1.515 0.000) 4.061 4.080 ( 0.640 -5.988 0.000) 6.023 4.091 ( 0.192 -1.514 0.000) 1.526 4.152 ( -1.441 -3.225 0.000) 3.532 4.208 ( -2.518 -4.163 0.000) 4.866 4.286 ( 0.023 2.523 0.000) 2.523 4.323 ( -1.419 1.908 0.000) 2.378 4.381 ( 2.902 -0.754 0.000) 2.999 4.473 ( -1.184 -3.967 0.000) 4.140 ======================= Grid point 22 (15/36) ======================= q-point: (-0.50 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.158 ( -0.968 5.323 0.000) 5.410 1.158 ( 0.968 5.323 0.000) 5.410 1.246 ( -2.339 4.595 0.000) 5.156 1.246 ( 2.339 4.595 0.000) 5.156 1.269 ( -1.528 3.010 0.000) 3.375 1.269 ( 1.528 3.010 0.000) 3.375 1.316 ( -3.759 2.287 0.000) 4.400 1.316 ( 3.759 2.287 0.000) 4.400 1.433 ( -0.838 6.603 0.000) 6.656 1.433 ( 0.838 6.603 0.000) 6.656 1.470 ( -1.765 1.708 0.000) 2.456 1.470 ( 1.765 1.708 0.000) 2.456 1.563 ( -0.562 2.041 0.000) 2.117 1.563 ( 0.562 2.041 0.000) 2.117 1.620 ( -0.732 5.596 0.000) 5.643 1.620 ( 0.732 5.596 0.000) 5.643 1.677 ( -2.434 5.375 0.000) 5.900 1.677 ( 2.434 5.375 0.000) 5.900 1.763 ( -0.932 6.197 0.000) 6.267 1.763 ( 0.932 6.197 0.000) 6.267 1.863 ( -2.189 -2.361 0.000) 3.219 1.863 ( 2.189 -2.361 0.000) 3.219 1.972 ( -3.468 -3.966 0.000) 5.268 1.972 ( 3.468 -3.966 0.000) 5.268 2.011 ( -2.566 2.777 0.000) 3.781 2.011 ( 2.566 2.777 0.000) 3.781 2.080 ( -1.926 -2.552 0.000) 3.197 2.080 ( 1.926 -2.552 0.000) 3.197 2.204 ( -1.728 -8.204 0.000) 8.384 2.204 ( 1.728 -8.204 0.000) 8.384 2.286 ( -3.830 -8.019 0.000) 8.887 2.286 ( 3.830 -8.019 0.000) 8.887 2.500 ( -1.359 2.178 0.000) 2.567 2.500 ( 1.359 2.178 0.000) 2.567 2.571 ( -1.416 2.625 0.000) 2.982 2.571 ( 1.416 2.625 0.000) 2.982 2.658 ( -2.369 0.230 0.000) 2.380 2.658 ( 2.369 0.230 0.000) 2.380 2.688 ( -1.603 -2.853 0.000) 3.272 2.688 ( 1.603 -2.853 0.000) 3.272 2.829 ( -0.331 -0.183 0.000) 0.378 2.829 ( 0.331 -0.183 0.000) 0.378 2.882 ( -2.499 13.223 0.000) 13.457 2.882 ( 2.499 13.223 0.000) 13.457 3.020 ( -2.084 1.892 0.000) 2.815 3.020 ( 2.084 1.892 0.000) 2.815 3.068 ( -1.425 -1.647 0.000) 2.178 3.068 ( 1.425 -1.647 0.000) 2.178 3.175 ( -1.312 0.655 0.000) 1.466 3.175 ( 1.312 0.655 0.000) 1.466 3.241 ( -2.014 4.436 0.000) 4.872 3.241 ( 2.014 4.436 0.000) 4.872 3.324 ( -0.360 3.499 0.000) 3.517 3.324 ( 0.360 3.499 0.000) 3.517 3.345 ( -3.739 0.886 0.000) 3.842 3.345 ( 3.739 0.886 0.000) 3.842 3.424 ( -0.282 -0.279 0.000) 0.397 3.424 ( 0.282 -0.279 0.000) 0.397 3.474 ( -0.413 0.386 0.000) 0.565 3.474 ( 0.413 0.386 0.000) 0.565 3.502 ( -1.704 0.056 0.000) 1.705 3.502 ( 1.704 0.056 0.000) 1.705 3.569 ( -0.033 -1.185 0.000) 1.186 3.569 ( 0.033 -1.185 0.000) 1.186 3.586 ( -1.123 0.113 0.000) 1.129 3.586 ( 1.123 0.113 0.000) 1.129 3.689 ( -1.470 -3.412 0.000) 3.715 3.689 ( 1.470 -3.412 0.000) 3.715 3.702 ( -2.374 -0.499 0.000) 2.426 3.702 ( 2.374 -0.499 0.000) 2.426 3.786 ( -2.447 -1.370 0.000) 2.805 3.786 ( 2.447 -1.370 0.000) 2.805 3.896 ( -1.067 -3.593 0.000) 3.748 3.896 ( 1.067 -3.593 0.000) 3.748 4.008 ( -1.105 -4.808 0.000) 4.933 4.008 ( 1.105 -4.808 0.000) 4.933 4.100 ( -0.281 -0.394 0.000) 0.484 4.100 ( 0.281 -0.394 0.000) 0.484 4.151 ( -2.794 -4.259 0.000) 5.094 4.151 ( 2.794 -4.259 0.000) 5.094 4.297 ( -1.165 2.434 0.000) 2.699 4.297 ( 1.165 2.434 0.000) 2.699 4.436 ( -2.736 -2.411 0.000) 3.646 4.436 ( 2.736 -2.411 0.000) 3.646 ======================= Grid point 25 (16/36) ======================= q-point: ( 0.00 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.246 ( 0.000 6.464 0.000) 6.464 1.285 ( 0.000 3.186 0.000) 3.186 1.301 ( 0.000 3.147 0.000) 3.147 1.323 ( 0.000 4.379 0.000) 4.379 1.335 ( 0.000 -1.029 0.000) 1.029 1.381 ( 0.000 -3.273 0.000) 3.273 1.389 ( 0.000 2.562 0.000) 2.562 1.428 ( 0.000 -3.934 0.000) 3.934 1.480 ( 0.000 1.477 0.000) 1.477 1.483 ( 0.000 1.165 0.000) 1.165 1.503 ( 0.000 -2.995 0.000) 2.995 1.531 ( 0.000 -0.181 0.000) 0.181 1.573 ( 0.000 -0.566 0.000) 0.566 1.597 ( 0.000 -4.195 0.000) 4.195 1.633 ( 0.000 6.354 0.000) 6.354 1.667 ( 0.000 4.429 0.000) 4.429 1.696 ( 0.000 -0.638 0.000) 0.638 1.730 ( 0.000 -1.355 0.000) 1.355 1.782 ( 0.000 -1.509 0.000) 1.509 1.815 ( 0.000 4.807 0.000) 4.807 1.856 ( 0.000 1.423 0.000) 1.423 1.895 ( 0.000 -8.178 0.000) 8.178 1.967 ( 0.000 12.140 0.000) 12.140 1.976 ( 0.000 4.166 0.000) 4.166 2.020 ( 0.000 6.453 0.000) 6.453 2.036 ( 0.000 2.842 0.000) 2.842 2.054 ( 0.000 4.854 0.000) 4.854 2.070 ( 0.000 3.854 0.000) 3.854 2.145 ( 0.000 -7.908 0.000) 7.908 2.184 ( 0.000 3.502 0.000) 3.502 2.205 ( 0.000 1.427 0.000) 1.427 2.233 ( 0.000 -11.916 0.000) 11.916 2.390 ( 0.000 -6.262 0.000) 6.262 2.420 ( 0.000 -8.998 0.000) 8.998 2.432 ( 0.000 -0.949 0.000) 0.949 2.483 ( 0.000 -4.984 0.000) 4.984 2.503 ( 0.000 -3.006 0.000) 3.006 2.509 ( 0.000 -3.467 0.000) 3.467 2.606 ( 0.000 -0.603 0.000) 0.603 2.643 ( 0.000 -4.766 0.000) 4.766 2.926 ( 0.000 9.549 0.000) 9.549 2.999 ( 0.000 0.951 0.000) 0.951 3.001 ( 0.000 1.044 0.000) 1.044 3.041 ( 0.000 5.836 0.000) 5.836 3.070 ( 0.000 -4.587 0.000) 4.587 3.076 ( 0.000 9.345 0.000) 9.345 3.128 ( 0.000 -2.009 0.000) 2.009 3.156 ( 0.000 7.500 0.000) 7.500 3.280 ( 0.000 5.904 0.000) 5.904 3.282 ( 0.000 0.379 0.000) 0.379 3.302 ( 0.000 1.746 0.000) 1.746 3.313 ( 0.000 -1.184 0.000) 1.184 3.329 ( 0.000 0.091 0.000) 0.091 3.366 ( 0.000 -0.228 0.000) 0.228 3.382 ( 0.000 4.724 0.000) 4.724 3.430 ( 0.000 -0.780 0.000) 0.780 3.458 ( 0.000 2.192 0.000) 2.192 3.459 ( 0.000 0.112 0.000) 0.112 3.461 ( 0.000 -0.861 0.000) 0.861 3.469 ( 0.000 -1.156 0.000) 1.156 3.475 ( 0.000 1.039 0.000) 1.039 3.526 ( 0.000 -1.274 0.000) 1.274 3.545 ( 0.000 1.641 0.000) 1.641 3.546 ( 0.000 1.197 0.000) 1.197 3.565 ( 0.000 -0.070 0.000) 0.070 3.567 ( 0.000 -3.360 0.000) 3.360 3.579 ( 0.000 -3.370 0.000) 3.370 3.636 ( 0.000 -5.011 0.000) 5.011 3.715 ( 0.000 3.499 0.000) 3.499 3.732 ( 0.000 5.176 0.000) 5.176 3.767 ( 0.000 1.864 0.000) 1.864 3.825 ( 0.000 -2.755 0.000) 2.755 3.827 ( 0.000 -0.604 0.000) 0.604 3.835 ( 0.000 -4.422 0.000) 4.422 3.842 ( 0.000 -6.690 0.000) 6.690 3.882 ( 0.000 -5.501 0.000) 5.501 4.016 ( 0.000 2.028 0.000) 2.028 4.086 ( 0.000 -4.048 0.000) 4.048 4.095 ( 0.000 1.874 0.000) 1.874 4.149 ( 0.000 -3.397 0.000) 3.397 4.320 ( 0.000 1.074 0.000) 1.074 4.340 ( 0.000 -0.919 0.000) 0.919 4.364 ( 0.000 1.281 0.000) 1.281 4.404 ( 0.000 -2.840 0.000) 2.840 ======================= Grid point 26 (17/36) ======================= q-point: ( 0.25 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.239 ( -0.681 5.334 0.000) 5.377 1.257 ( -1.519 2.398 0.000) 2.839 1.290 ( -2.150 -0.090 0.000) 2.152 1.307 ( -1.228 1.821 0.000) 2.196 1.340 ( 1.083 1.824 0.000) 2.121 1.372 ( -0.243 0.285 0.000) 0.375 1.385 ( -1.561 3.213 0.000) 3.572 1.396 ( -2.040 -0.328 0.000) 2.066 1.473 ( 0.175 3.388 0.000) 3.392 1.498 ( -0.431 -1.453 0.000) 1.516 1.529 ( 2.558 -1.824 0.000) 3.142 1.543 ( 0.482 -2.688 0.000) 2.731 1.569 ( 0.878 4.948 0.000) 5.025 1.616 ( 2.807 -1.388 0.000) 3.132 1.629 ( -0.690 6.253 0.000) 6.291 1.691 ( 2.756 -0.257 0.000) 2.768 1.707 ( -1.673 0.632 0.000) 1.788 1.734 ( 2.063 -3.151 0.000) 3.766 1.807 ( 2.996 -0.541 0.000) 3.045 1.812 ( -1.889 2.616 0.000) 3.227 1.837 ( -2.202 1.955 0.000) 2.945 1.903 ( -3.069 4.558 0.000) 5.495 1.904 ( 0.596 -5.032 0.000) 5.067 1.943 ( -0.917 6.218 0.000) 6.285 2.014 ( -2.657 -4.386 0.000) 5.128 2.037 ( -1.744 1.325 0.000) 2.191 2.056 ( -1.381 2.289 0.000) 2.673 2.095 ( -0.805 -1.782 0.000) 1.956 2.128 ( 2.174 1.714 0.000) 2.768 2.190 ( 0.619 3.840 0.000) 3.890 2.192 ( -0.855 -5.177 0.000) 5.247 2.204 ( -0.182 2.445 0.000) 2.452 2.435 ( 3.357 -2.478 0.000) 4.173 2.486 ( 4.969 -1.079 0.000) 5.085 2.507 ( 6.420 -6.656 0.000) 9.247 2.529 ( 4.364 -4.603 0.000) 6.343 2.530 ( 2.110 -3.962 0.000) 4.489 2.551 ( 4.688 -4.698 0.000) 6.637 2.575 ( -3.073 -0.321 0.000) 3.090 2.626 ( -1.634 -4.662 0.000) 4.940 2.920 ( -1.438 7.291 0.000) 7.431 2.927 ( -4.351 3.258 0.000) 5.436 2.982 ( -2.558 -2.045 0.000) 3.275 3.037 ( -2.768 -1.873 0.000) 3.342 3.077 ( 2.441 4.706 0.000) 5.302 3.089 ( 0.119 6.281 0.000) 6.282 3.132 ( -0.154 0.282 0.000) 0.322 3.134 ( -0.939 6.103 0.000) 6.175 3.223 ( -3.081 2.571 0.000) 4.013 3.262 ( -2.255 5.157 0.000) 5.628 3.306 ( 0.172 1.952 0.000) 1.960 3.313 ( -0.813 -3.904 0.000) 3.988 3.330 ( 0.965 1.204 0.000) 1.543 3.386 ( 1.677 0.482 0.000) 1.745 3.410 ( 1.278 5.630 0.000) 5.773 3.420 ( -2.436 1.515 0.000) 2.869 3.430 ( -1.822 2.013 0.000) 2.715 3.454 ( 0.190 1.717 0.000) 1.728 3.457 ( 0.381 -1.178 0.000) 1.238 3.462 ( 0.530 -0.794 0.000) 0.955 3.503 ( 1.110 -0.835 0.000) 1.390 3.532 ( -1.181 2.329 0.000) 2.611 3.536 ( 0.531 -0.842 0.000) 0.995 3.544 ( -0.256 0.024 0.000) 0.257 3.565 ( -0.025 -0.665 0.000) 0.665 3.565 ( 0.420 -4.923 0.000) 4.941 3.570 ( -0.713 -3.272 0.000) 3.349 3.622 ( -1.447 -5.692 0.000) 5.873 3.728 ( -0.487 4.114 0.000) 4.142 3.743 ( 2.439 3.277 0.000) 4.085 3.756 ( -1.066 2.316 0.000) 2.550 3.800 ( -0.596 -0.977 0.000) 1.145 3.823 ( -0.287 -3.090 0.000) 3.103 3.830 ( -1.276 -2.708 0.000) 2.994 3.861 ( 1.650 -6.298 0.000) 6.511 3.896 ( 0.443 -6.001 0.000) 6.017 4.043 ( 2.666 1.381 0.000) 3.003 4.090 ( 0.385 -2.817 0.000) 2.843 4.096 ( 0.052 1.298 0.000) 1.299 4.136 ( -1.421 -2.718 0.000) 3.067 4.324 ( 0.539 1.506 0.000) 1.600 4.356 ( 1.445 -1.545 0.000) 2.115 4.356 ( -0.779 1.616 0.000) 1.794 4.400 ( -0.462 -2.878 0.000) 2.915 ======================= Grid point 27 (18/36) ======================= q-point: (-0.50 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.236 ( -0.674 2.884 0.000) 2.961 1.236 ( 0.674 2.884 0.000) 2.961 1.278 ( -1.281 -0.830 0.000) 1.527 1.278 ( 1.281 -0.830 0.000) 1.527 1.364 ( -0.572 3.926 0.000) 3.967 1.364 ( 0.572 3.926 0.000) 3.967 1.367 ( -0.849 2.463 0.000) 2.606 1.367 ( 0.849 2.463 0.000) 2.606 1.484 ( -0.949 1.594 0.000) 1.855 1.484 ( 0.949 1.594 0.000) 1.855 1.553 ( -0.027 -3.126 0.000) 3.126 1.553 ( 0.027 -3.126 0.000) 3.126 1.598 ( -2.133 7.020 0.000) 7.337 1.598 ( 2.133 7.020 0.000) 7.337 1.683 ( -2.568 1.074 0.000) 2.784 1.683 ( 2.568 1.074 0.000) 2.784 1.735 ( -3.120 0.681 0.000) 3.194 1.735 ( 3.120 0.681 0.000) 3.194 1.791 ( -3.793 -2.485 0.000) 4.535 1.791 ( 3.793 -2.485 0.000) 4.535 1.869 ( -2.554 -2.020 0.000) 3.257 1.869 ( 2.554 -2.020 0.000) 3.257 1.917 ( -1.517 2.121 0.000) 2.608 1.917 ( 1.517 2.121 0.000) 2.608 1.995 ( -1.902 -2.678 0.000) 3.284 1.995 ( 1.902 -2.678 0.000) 3.284 2.052 ( -1.475 -2.337 0.000) 2.763 2.052 ( 1.475 -2.337 0.000) 2.763 2.179 ( -2.077 3.857 0.000) 4.381 2.179 ( 2.077 3.857 0.000) 4.381 2.202 ( -0.314 1.055 0.000) 1.101 2.202 ( 0.314 1.055 0.000) 1.101 2.500 ( -3.767 0.478 0.000) 3.797 2.500 ( 3.767 0.478 0.000) 3.797 2.562 ( -0.228 -1.807 0.000) 1.821 2.562 ( 0.228 -1.807 0.000) 1.821 2.586 ( -1.205 -5.803 0.000) 5.926 2.586 ( 1.205 -5.803 0.000) 5.926 2.601 ( -0.340 -4.311 0.000) 4.325 2.601 ( 0.340 -4.311 0.000) 4.325 2.882 ( -0.677 4.692 0.000) 4.740 2.882 ( 0.677 4.692 0.000) 4.740 2.973 ( -2.485 -3.750 0.000) 4.499 2.973 ( 2.485 -3.750 0.000) 4.499 3.111 ( -1.145 4.356 0.000) 4.504 3.111 ( 1.145 4.356 0.000) 4.504 3.115 ( -0.884 4.468 0.000) 4.555 3.115 ( 0.884 4.468 0.000) 4.555 3.214 ( -1.918 4.512 0.000) 4.903 3.214 ( 1.918 4.512 0.000) 4.903 3.304 ( -0.017 -1.524 0.000) 1.524 3.304 ( 0.017 -1.524 0.000) 1.524 3.369 ( -2.828 2.753 0.000) 3.946 3.369 ( 2.828 2.753 0.000) 3.946 3.407 ( -0.780 4.209 0.000) 4.281 3.407 ( 0.780 4.209 0.000) 4.281 3.431 ( -1.540 -0.073 0.000) 1.542 3.431 ( 1.540 -0.073 0.000) 1.542 3.478 ( -0.239 -1.004 0.000) 1.032 3.478 ( 0.239 -1.004 0.000) 1.032 3.509 ( -0.680 1.657 0.000) 1.792 3.509 ( 0.680 1.657 0.000) 1.792 3.539 ( -0.174 -0.830 0.000) 0.848 3.539 ( 0.174 -0.830 0.000) 0.848 3.564 ( -0.031 -2.012 0.000) 2.012 3.564 ( 0.031 -2.012 0.000) 2.012 3.590 ( -1.821 -5.835 0.000) 6.113 3.590 ( 1.821 -5.835 0.000) 6.113 3.731 ( -1.071 3.089 0.000) 3.270 3.731 ( 1.071 3.089 0.000) 3.270 3.789 ( -1.969 2.765 0.000) 3.394 3.789 ( 1.969 2.765 0.000) 3.394 3.814 ( -0.461 -4.315 0.000) 4.340 3.814 ( 0.461 -4.315 0.000) 4.340 3.889 ( -1.121 -6.015 0.000) 6.119 3.889 ( 1.121 -6.015 0.000) 6.119 4.092 ( -1.204 -0.192 0.000) 1.219 4.092 ( 1.204 -0.192 0.000) 1.219 4.100 ( -1.707 -1.111 0.000) 2.036 4.100 ( 1.707 -1.111 0.000) 2.036 4.339 ( -0.968 1.912 0.000) 2.143 4.339 ( 0.968 1.912 0.000) 2.143 4.384 ( -1.355 -2.492 0.000) 2.836 4.384 ( 1.355 -2.492 0.000) 2.836 ======================= Grid point 55 (19/36) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.323 ( 0.000 0.000 14.998) 14.998 0.388 ( 0.000 0.000 17.853) 17.853 0.603 ( 0.000 0.000 -9.487) 9.487 0.679 ( 0.000 0.000 29.569) 29.569 0.722 ( 0.000 0.000 -13.909) 13.909 0.975 ( 0.000 0.000 6.725) 6.725 1.018 ( 0.000 0.000 3.162) 3.162 1.043 ( 0.000 0.000 3.629) 3.629 1.064 ( 0.000 0.000 7.009) 7.009 1.125 ( 0.000 0.000 -3.676) 3.676 1.219 ( 0.000 0.000 4.180) 4.180 1.236 ( 0.000 0.000 3.665) 3.665 1.255 ( 0.000 0.000 0.236) 0.236 1.259 ( 0.000 0.000 -5.879) 5.879 1.277 ( 0.000 0.000 -0.061) 0.061 1.293 ( 0.000 0.000 -1.161) 1.161 1.309 ( 0.000 0.000 -7.490) 7.490 1.314 ( 0.000 0.000 -25.912) 25.912 1.403 ( 0.000 0.000 6.750) 6.750 1.624 ( 0.000 0.000 -1.231) 1.231 1.693 ( 0.000 0.000 0.160) 0.160 1.792 ( 0.000 0.000 -1.332) 1.332 1.851 ( 0.000 0.000 -1.290) 1.290 1.884 ( 0.000 0.000 0.856) 0.856 1.908 ( 0.000 0.000 -1.239) 1.239 1.913 ( 0.000 0.000 -2.624) 2.624 2.034 ( 0.000 0.000 -0.964) 0.964 2.095 ( 0.000 0.000 -10.214) 10.214 2.121 ( 0.000 0.000 0.626) 0.626 2.138 ( 0.000 0.000 -0.847) 0.847 2.203 ( 0.000 0.000 8.427) 8.427 2.336 ( 0.000 0.000 0.312) 0.312 2.337 ( 0.000 0.000 3.896) 3.896 2.344 ( 0.000 0.000 -2.026) 2.026 2.476 ( 0.000 0.000 -0.142) 0.142 2.508 ( 0.000 0.000 -0.705) 0.705 2.655 ( 0.000 0.000 2.153) 2.153 2.664 ( 0.000 0.000 3.595) 3.595 2.713 ( 0.000 0.000 0.312) 0.312 2.748 ( 0.000 0.000 0.399) 0.399 2.768 ( 0.000 0.000 0.312) 0.312 2.784 ( 0.000 0.000 -1.205) 1.205 2.859 ( 0.000 0.000 1.919) 1.919 2.862 ( 0.000 0.000 1.544) 1.544 2.887 ( 0.000 0.000 -0.658) 0.658 2.965 ( 0.000 0.000 -6.461) 6.461 2.967 ( 0.000 0.000 2.395) 2.395 2.999 ( 0.000 0.000 -1.555) 1.555 3.009 ( 0.000 0.000 3.205) 3.205 3.017 ( 0.000 0.000 -0.436) 0.436 3.037 ( 0.000 0.000 0.003) 0.003 3.042 ( 0.000 0.000 -1.624) 1.624 3.174 ( 0.000 0.000 2.645) 2.645 3.205 ( 0.000 0.000 0.271) 0.271 3.226 ( 0.000 0.000 -0.034) 0.034 3.230 ( 0.000 0.000 2.178) 2.178 3.239 ( 0.000 0.000 -1.396) 1.396 3.248 ( 0.000 0.000 0.971) 0.971 3.262 ( 0.000 0.000 0.269) 0.269 3.292 ( 0.000 0.000 -0.406) 0.406 3.294 ( 0.000 0.000 -4.119) 4.119 3.304 ( 0.000 0.000 -1.121) 1.121 3.334 ( 0.000 0.000 2.023) 2.023 3.376 ( 0.000 0.000 -1.693) 1.693 3.398 ( 0.000 0.000 4.141) 4.141 3.497 ( 0.000 0.000 -3.945) 3.945 3.562 ( 0.000 0.000 3.307) 3.307 3.613 ( 0.000 0.000 -1.395) 1.395 3.667 ( 0.000 0.000 2.663) 2.663 3.713 ( 0.000 0.000 -1.600) 1.600 3.813 ( 0.000 0.000 3.554) 3.554 3.915 ( 0.000 0.000 4.552) 4.552 3.932 ( 0.000 0.000 -7.212) 7.212 4.027 ( 0.000 0.000 -4.175) 4.175 4.104 ( 0.000 0.000 1.376) 1.376 4.184 ( 0.000 0.000 -4.111) 4.111 4.309 ( 0.000 0.000 2.780) 2.780 4.336 ( 0.000 0.000 0.757) 0.757 4.386 ( 0.000 0.000 3.938) 3.938 4.439 ( 0.000 0.000 6.597) 6.597 4.511 ( 0.000 0.000 -6.758) 6.758 4.555 ( 0.000 0.000 -4.076) 4.076 4.882 ( 0.000 0.000 6.665) 6.665 5.005 ( 0.000 0.000 -4.525) 4.525 ======================= Grid point 56 (20/36) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.473 ( 11.874 0.000 10.366) 15.762 0.506 ( 10.918 0.000 12.829) 16.847 0.672 ( 6.903 0.000 -7.816) 10.428 0.767 ( 3.642 0.000 -10.372) 10.993 0.828 ( 12.934 0.000 20.519) 24.255 0.885 ( -7.466 0.000 8.482) 11.300 0.967 ( -3.975 0.000 2.288) 4.587 0.977 ( -6.070 0.000 2.391) 6.524 1.073 ( -5.201 0.000 -5.139) 7.311 1.087 ( 2.056 0.000 7.185) 7.474 1.197 ( -3.252 0.000 3.305) 4.636 1.206 ( 0.067 0.000 4.381) 4.382 1.258 ( -1.436 0.000 -0.770) 1.629 1.285 ( 2.578 0.000 -5.021) 5.644 1.291 ( 0.764 0.000 0.382) 0.854 1.293 ( 0.966 0.000 0.128) 0.975 1.322 ( 1.384 0.000 -7.388) 7.517 1.390 ( -2.310 0.000 4.124) 4.727 1.402 ( 6.705 0.000 -20.255) 21.336 1.591 ( -3.785 0.000 -5.703) 6.845 1.642 ( -3.152 0.000 7.974) 8.574 1.807 ( -0.577 0.000 -5.424) 5.454 1.848 ( 0.114 0.000 0.716) 0.725 1.906 ( -2.019 0.000 -1.930) 2.793 1.918 ( 3.467 0.000 0.760) 3.549 1.940 ( 3.297 0.000 -1.171) 3.499 2.002 ( -7.111 0.000 1.495) 7.266 2.015 ( -3.077 0.000 -0.382) 3.101 2.084 ( -3.690 0.000 0.702) 3.756 2.090 ( -4.908 0.000 -7.028) 8.572 2.101 ( -3.624 0.000 -0.862) 3.725 2.134 ( -9.261 0.000 -9.783) 13.471 2.395 ( 0.650 0.000 7.410) 7.438 2.430 ( 2.608 0.000 1.886) 3.218 2.525 ( 4.548 0.000 4.203) 6.193 2.571 ( 0.106 0.000 5.267) 5.268 2.591 ( -0.135 0.000 -0.891) 0.901 2.665 ( -0.280 0.000 -3.056) 3.069 2.750 ( 0.098 0.000 1.863) 1.865 2.790 ( -1.927 0.000 -0.591) 2.015 2.795 ( 2.483 0.000 0.035) 2.483 2.805 ( 1.839 0.000 -0.801) 2.006 2.847 ( 3.644 0.000 1.173) 3.828 2.867 ( 0.678 0.000 1.353) 1.513 2.890 ( 0.158 0.000 -0.687) 0.705 2.907 ( 1.334 0.000 -2.512) 2.844 2.964 ( -0.176 0.000 2.256) 2.262 2.988 ( -1.219 0.000 -0.226) 1.240 3.014 ( -0.736 0.000 2.154) 2.276 3.015 ( 0.054 0.000 -0.894) 0.896 3.038 ( -0.488 0.000 -1.855) 1.918 3.043 ( -0.047 0.000 -0.251) 0.256 3.168 ( -0.362 0.000 2.564) 2.589 3.195 ( -1.422 0.000 1.730) 2.239 3.214 ( -0.238 0.000 -1.381) 1.401 3.229 ( -0.821 0.000 -0.898) 1.217 3.257 ( 0.682 0.000 0.647) 0.940 3.271 ( 0.299 0.000 -0.787) 0.842 3.285 ( -1.068 0.000 2.301) 2.537 3.295 ( 0.449 0.000 0.099) 0.460 3.307 ( 0.108 0.000 -0.835) 0.842 3.327 ( 0.172 0.000 -1.803) 1.812 3.374 ( 1.630 0.000 0.542) 1.718 3.386 ( 3.423 0.000 0.256) 3.433 3.436 ( 8.011 0.000 0.207) 8.013 3.513 ( 3.735 0.000 -3.762) 5.301 3.602 ( 3.263 0.000 3.511) 4.793 3.636 ( 1.386 0.000 1.392) 1.964 3.701 ( 2.594 0.000 4.368) 5.080 3.752 ( 2.621 0.000 -0.496) 2.668 3.815 ( -2.263 0.000 1.390) 2.656 3.846 ( -0.896 0.000 1.356) 1.625 3.950 ( -3.393 0.000 -3.347) 4.766 3.972 ( -1.919 0.000 -2.382) 3.059 4.037 ( -4.357 0.000 -3.351) 5.497 4.078 ( -8.587 0.000 -4.942) 9.908 4.317 ( -0.652 0.000 3.268) 3.333 4.348 ( -1.982 0.000 5.523) 5.868 4.350 ( 2.581 0.000 -0.027) 2.581 4.465 ( -3.413 0.000 -4.649) 5.767 4.577 ( 8.537 0.000 0.749) 8.570 4.624 ( 5.523 0.000 -2.338) 5.997 4.844 ( -3.783 0.000 4.461) 5.849 4.893 ( -8.198 0.000 1.349) 8.308 ======================= Grid point 57 (21/36) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.688 ( -11.254 0.000 8.875) 14.333 0.688 ( 11.254 0.000 8.875) 14.333 0.717 ( -10.217 0.000 5.903) 11.800 0.717 ( 10.217 0.000 5.903) 11.800 0.822 ( -8.131 0.000 -3.867) 9.003 0.822 ( 8.131 0.000 -3.867) 9.003 0.961 ( -5.556 0.000 -7.281) 9.159 0.961 ( 5.556 0.000 -7.281) 9.159 1.127 ( -5.296 0.000 8.269) 9.819 1.127 ( 5.296 0.000 8.269) 9.819 1.191 ( -15.026 0.000 9.715) 17.893 1.191 ( 15.026 0.000 9.715) 17.893 1.225 ( -1.729 0.000 2.570) 3.098 1.225 ( 1.729 0.000 2.570) 3.098 1.302 ( -0.207 0.000 -0.177) 0.272 1.302 ( 0.207 0.000 -0.177) 0.272 1.338 ( -0.906 0.000 -4.987) 5.069 1.338 ( 0.906 0.000 -4.987) 5.069 1.500 ( -3.998 0.000 -8.842) 9.704 1.500 ( 3.998 0.000 -8.842) 9.704 1.715 ( -8.972 0.000 -2.793) 9.396 1.715 ( 8.972 0.000 -2.793) 9.396 1.845 ( -2.629 0.000 -3.513) 4.388 1.845 ( 2.629 0.000 -3.513) 4.388 1.975 ( -1.852 0.000 -0.267) 1.871 1.975 ( 1.852 0.000 -0.267) 1.871 1.993 ( -3.003 0.000 0.086) 3.004 1.993 ( 3.003 0.000 0.086) 3.004 2.025 ( -2.900 0.000 -0.353) 2.921 2.025 ( 2.900 0.000 -0.353) 2.921 2.041 ( -2.010 0.000 -6.279) 6.592 2.041 ( 2.010 0.000 -6.279) 6.592 2.429 ( -2.799 0.000 5.123) 5.838 2.429 ( 2.799 0.000 5.123) 5.838 2.540 ( -2.043 0.000 2.839) 3.497 2.540 ( 2.043 0.000 2.839) 3.497 2.669 ( -3.665 0.000 -0.162) 3.669 2.669 ( 3.665 0.000 -0.162) 3.669 2.723 ( -1.070 0.000 -0.513) 1.187 2.723 ( 1.070 0.000 -0.513) 1.187 2.827 ( -0.233 0.000 -0.132) 0.267 2.827 ( 0.233 0.000 -0.132) 0.267 2.882 ( -1.005 0.000 -0.364) 1.069 2.882 ( 1.005 0.000 -0.364) 1.069 2.951 ( -3.771 0.000 -0.107) 3.773 2.951 ( 3.771 0.000 -0.107) 3.773 2.967 ( -0.695 0.000 1.795) 1.925 2.967 ( 0.695 0.000 1.795) 1.925 3.000 ( -3.547 0.000 1.203) 3.745 3.000 ( 3.547 0.000 1.203) 3.745 3.024 ( -0.872 0.000 -1.683) 1.895 3.024 ( 0.872 0.000 -1.683) 1.895 3.171 ( -0.803 0.000 2.112) 2.259 3.171 ( 0.803 0.000 2.112) 2.259 3.217 ( -0.434 0.000 -1.070) 1.154 3.217 ( 0.434 0.000 -1.070) 1.154 3.268 ( -0.474 0.000 -0.241) 0.532 3.268 ( 0.474 0.000 -0.241) 0.532 3.292 ( -2.226 0.000 0.557) 2.294 3.292 ( 2.226 0.000 0.557) 2.294 3.305 ( -0.377 0.000 -0.270) 0.463 3.305 ( 0.377 0.000 -0.270) 0.463 3.403 ( -1.618 0.000 -1.982) 2.559 3.403 ( 1.618 0.000 -1.982) 2.559 3.578 ( -4.949 0.000 2.850) 5.711 3.578 ( 4.949 0.000 2.850) 5.711 3.643 ( -1.596 0.000 1.198) 1.996 3.643 ( 1.596 0.000 1.198) 1.996 3.716 ( -2.673 0.000 5.195) 5.842 3.716 ( 2.673 0.000 5.195) 5.842 3.849 ( -7.897 0.000 -2.955) 8.432 3.849 ( 7.897 0.000 -2.955) 8.432 3.922 ( -6.009 0.000 -1.466) 6.185 3.922 ( 6.009 0.000 -1.466) 6.185 3.980 ( -2.288 0.000 -6.330) 6.731 3.980 ( 2.288 0.000 -6.330) 6.731 4.319 ( -0.864 0.000 4.356) 4.441 4.319 ( 0.864 0.000 4.356) 4.441 4.401 ( -3.173 0.000 -2.702) 4.167 4.401 ( 3.173 0.000 -2.702) 4.167 4.697 ( -1.683 0.000 1.420) 2.202 4.697 ( 1.683 0.000 1.420) 2.202 4.782 ( -0.928 0.000 1.098) 1.437 4.782 ( 0.928 0.000 1.098) 1.437 ======================= Grid point 60 (22/36) ======================= q-point: ( 0.00 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.486 ( 0.000 12.973 9.081) 15.836 0.503 ( 0.000 10.801 11.316) 15.644 0.692 ( 0.000 7.635 -9.344) 12.067 0.789 ( 0.000 3.757 -13.560) 14.070 0.969 ( 0.000 21.528 17.569) 27.787 0.995 ( 0.000 3.042 6.480) 7.158 1.044 ( 0.000 3.112 3.552) 4.722 1.073 ( 0.000 4.046 -0.049) 4.046 1.158 ( 0.000 3.294 -2.938) 4.414 1.166 ( 0.000 6.762 6.253) 9.210 1.195 ( 0.000 -1.236 -0.059) 1.237 1.202 ( 0.000 2.548 0.780) 2.665 1.254 ( 0.000 1.202 0.444) 1.282 1.294 ( 0.000 3.587 -5.245) 6.355 1.325 ( 0.000 3.181 -1.836) 3.673 1.362 ( 0.000 9.858 -3.020) 10.311 1.449 ( 0.000 5.019 4.178) 6.531 1.458 ( 0.000 8.115 -1.531) 8.259 1.538 ( 0.000 13.682 -7.440) 15.574 1.623 ( 0.000 -3.312 -1.487) 3.630 1.731 ( 0.000 7.716 7.370) 10.670 1.790 ( 0.000 -1.387 -3.222) 3.508 1.821 ( 0.000 -0.060 -5.657) 5.658 1.845 ( 0.000 -0.129 -1.404) 1.410 1.917 ( 0.000 -0.102 0.731) 0.738 1.954 ( 0.000 2.768 -4.419) 5.214 2.026 ( 0.000 -0.587 -0.061) 0.590 2.086 ( 0.000 -1.078 -0.061) 1.080 2.114 ( 0.000 0.796 -7.739) 7.780 2.122 ( 0.000 -1.168 -1.507) 1.907 2.306 ( 0.000 8.024 7.960) 11.303 2.347 ( 0.000 0.144 0.232) 0.274 2.362 ( 0.000 3.622 -0.467) 3.652 2.406 ( 0.000 0.761 5.038) 5.095 2.437 ( 0.000 -5.915 -0.173) 5.918 2.473 ( 0.000 4.676 -6.309) 7.853 2.613 ( 0.000 -3.295 3.995) 5.179 2.653 ( 0.000 -0.775 2.544) 2.659 2.667 ( 0.000 -4.088 0.159) 4.091 2.684 ( 0.000 -2.606 2.603) 3.684 2.718 ( 0.000 -3.551 -2.186) 4.170 2.768 ( 0.000 -3.494 -2.813) 4.486 2.857 ( 0.000 -2.976 1.217) 3.215 2.862 ( 0.000 -1.881 0.467) 1.938 2.901 ( 0.000 1.551 -0.193) 1.563 2.930 ( 0.000 1.157 -0.305) 1.197 2.964 ( 0.000 5.057 0.524) 5.084 2.966 ( 0.000 2.848 0.370) 2.872 3.055 ( 0.000 2.900 0.791) 3.006 3.106 ( 0.000 4.903 -0.075) 4.904 3.111 ( 0.000 4.150 0.620) 4.196 3.116 ( 0.000 2.407 0.976) 2.597 3.151 ( 0.000 0.198 0.387) 0.435 3.184 ( 0.000 -0.866 -3.264) 3.377 3.289 ( 0.000 6.600 1.500) 6.768 3.306 ( 0.000 2.482 -0.239) 2.493 3.310 ( 0.000 1.667 -1.600) 2.310 3.325 ( 0.000 5.264 -1.556) 5.489 3.357 ( 0.000 3.944 3.812) 5.485 3.367 ( 0.000 7.837 0.714) 7.870 3.370 ( 0.000 7.809 -0.064) 7.810 3.411 ( 0.000 6.114 3.949) 7.278 3.443 ( 0.000 7.521 -2.397) 7.894 3.477 ( 0.000 9.628 1.693) 9.776 3.493 ( 0.000 0.619 -3.766) 3.816 3.534 ( 0.000 6.559 -3.100) 7.255 3.557 ( 0.000 -0.533 2.558) 2.613 3.621 ( 0.000 1.004 -3.290) 3.440 3.669 ( 0.000 0.493 0.657) 0.822 3.707 ( 0.000 -0.960 -1.554) 1.827 3.811 ( 0.000 0.124 4.403) 4.404 3.923 ( 0.000 1.242 3.091) 3.331 3.937 ( 0.000 0.782 -7.036) 7.079 4.007 ( 0.000 -1.662 -2.625) 3.107 4.075 ( 0.000 -3.085 -0.437) 3.116 4.129 ( 0.000 -5.177 -3.866) 6.461 4.269 ( 0.000 -3.470 3.629) 5.021 4.320 ( 0.000 -5.127 5.641) 7.623 4.360 ( 0.000 0.330 -5.730) 5.740 4.395 ( 0.000 -3.738 6.924) 7.869 4.448 ( 0.000 -5.530 -6.159) 8.278 4.511 ( 0.000 -4.066 -3.956) 5.673 4.783 ( 0.000 -8.327 4.685) 9.554 4.832 ( 0.000 -11.053 1.739) 11.189 ======================= Grid point 61 (23/36) ======================= q-point: ( 0.25 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.580 ( 9.136 7.334 10.086) 15.459 0.588 ( 8.214 10.196 7.141) 14.914 0.737 ( 4.804 6.101 -7.139) 10.548 0.837 ( 4.676 4.073 -11.468) 13.037 0.918 ( -7.170 4.264 6.486) 10.567 0.989 ( -4.074 5.152 0.154) 6.571 1.003 ( -7.189 3.897 1.809) 8.375 1.048 ( 0.303 8.280 3.983) 9.194 1.121 ( -0.015 4.875 5.753) 7.540 1.162 ( 3.653 9.350 6.364) 11.885 1.187 ( 0.248 3.959 2.939) 4.937 1.245 ( -0.055 1.622 -1.043) 1.929 1.265 ( 0.334 2.204 -0.070) 2.230 1.325 ( 3.269 3.196 -1.707) 4.880 1.341 ( 2.439 3.507 -2.296) 4.850 1.380 ( 1.420 8.356 -0.743) 8.509 1.421 ( -2.048 6.252 3.414) 7.412 1.488 ( 2.207 9.542 -1.151) 9.861 1.553 ( 0.251 8.295 -9.443) 12.571 1.606 ( -1.585 1.649 -3.016) 3.785 1.698 ( -1.342 6.366 5.819) 8.728 1.795 ( -2.040 -0.759 -2.804) 3.550 1.830 ( 2.492 -1.721 -1.779) 3.513 1.855 ( 0.490 0.953 -2.283) 2.522 1.903 ( -2.789 -0.352 0.804) 2.924 1.947 ( -1.423 -0.142 -3.754) 4.017 1.986 ( -3.585 -1.113 1.134) 3.922 2.058 ( -3.609 1.829 -1.841) 4.445 2.067 ( -2.620 2.964 -2.316) 4.584 2.091 ( -2.962 -0.080 -3.188) 4.352 2.168 ( -4.458 6.121 0.046) 7.573 2.244 ( -7.029 6.275 -6.076) 11.212 2.401 ( 0.471 -0.188 4.333) 4.363 2.428 ( 1.421 -1.003 0.659) 1.860 2.497 ( 5.145 -1.043 2.786) 5.943 2.553 ( 4.336 -1.321 0.326) 4.544 2.568 ( -4.202 -1.301 3.390) 5.553 2.632 ( -1.963 -1.661 -0.004) 2.571 2.663 ( -0.352 -4.020 2.037) 4.520 2.710 ( 0.726 -3.232 0.205) 3.319 2.763 ( 1.126 -4.292 -1.211) 4.599 2.780 ( 4.418 -4.366 -1.421) 6.371 2.841 ( -1.295 -1.184 3.742) 4.133 2.889 ( 1.809 -2.596 -0.079) 3.166 2.902 ( 2.296 2.163 -0.106) 3.156 2.938 ( 0.271 2.899 -2.674) 3.953 2.973 ( 0.929 4.188 1.180) 4.449 2.984 ( 1.305 3.468 0.577) 3.750 3.045 ( -0.823 3.285 0.494) 3.423 3.079 ( -2.095 4.730 -1.149) 5.300 3.102 ( -0.965 3.199 0.793) 3.434 3.107 ( -1.094 3.400 0.463) 3.602 3.188 ( 3.197 -0.532 0.403) 3.266 3.225 ( 2.482 0.301 -2.861) 3.799 3.272 ( -0.751 4.215 0.859) 4.366 3.294 ( -1.793 3.833 -0.900) 4.326 3.324 ( 0.688 5.581 0.422) 5.639 3.334 ( 0.456 4.124 -0.038) 4.149 3.361 ( 0.051 7.628 1.021) 7.696 3.376 ( 0.518 6.224 0.221) 6.249 3.392 ( 1.478 3.512 2.016) 4.311 3.423 ( 1.617 5.251 0.144) 5.497 3.441 ( -1.567 7.577 0.183) 7.740 3.465 ( -4.261 7.177 -2.107) 8.608 3.507 ( 4.380 6.179 -0.350) 7.582 3.536 ( 5.836 3.409 -2.625) 7.251 3.602 ( 3.342 0.005 2.851) 4.393 3.638 ( 1.189 0.007 0.550) 1.310 3.698 ( 2.469 -0.667 3.252) 4.137 3.746 ( 2.374 -0.775 -1.320) 2.824 3.822 ( 0.513 -0.144 2.434) 2.491 3.849 ( -3.863 1.744 1.947) 4.664 3.957 ( -2.747 0.800 -3.849) 4.796 3.974 ( -1.214 0.152 -3.171) 3.399 4.020 ( -3.537 -1.351 -3.899) 5.435 4.038 ( -7.724 -3.793 -3.166) 9.169 4.296 ( -0.429 -3.411 1.534) 3.765 4.298 ( -1.303 -4.202 3.765) 5.790 4.314 ( 0.542 -2.103 2.178) 3.076 4.415 ( -2.965 -4.529 -5.027) 7.387 4.509 ( 7.035 -5.765 1.281) 9.185 4.563 ( 4.434 -5.506 -2.425) 7.474 4.751 ( -3.157 -7.880 3.065) 9.025 4.769 ( -5.433 -9.203 2.557) 10.988 ======================= Grid point 62 (24/36) ======================= q-point: (-0.50 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.740 ( -5.178 5.882 6.744) 10.338 0.740 ( 5.178 5.882 6.744) 10.338 0.799 ( -5.962 4.938 4.635) 9.023 0.799 ( 5.962 4.938 4.635) 9.023 0.869 ( -5.315 4.690 -2.640) 7.564 0.869 ( 5.315 4.690 -2.640) 7.564 0.972 ( -5.877 2.978 -8.303) 10.599 0.972 ( 5.877 2.978 -8.303) 10.599 1.154 ( -2.204 3.142 5.290) 6.535 1.154 ( 2.204 3.142 5.290) 6.535 1.251 ( -0.805 2.131 -0.314) 2.300 1.251 ( 0.805 2.131 -0.314) 2.300 1.331 ( -7.195 9.361 7.225) 13.841 1.331 ( 7.195 9.361 7.225) 13.841 1.381 ( -1.864 5.737 0.216) 6.036 1.381 ( 1.864 5.737 0.216) 6.036 1.429 ( -5.824 8.579 0.103) 10.370 1.429 ( 5.824 8.579 0.103) 10.370 1.574 ( -2.664 6.658 -4.666) 8.556 1.574 ( 2.664 6.658 -4.666) 8.556 1.758 ( -5.836 2.422 -1.970) 6.619 1.758 ( 5.836 2.422 -1.970) 6.619 1.809 ( -0.659 -0.816 -2.087) 2.336 1.809 ( 0.659 -0.816 -2.087) 2.336 1.907 ( -1.909 -2.325 0.157) 3.013 1.907 ( 1.909 -2.325 0.157) 3.013 1.985 ( -2.863 1.871 -2.838) 4.444 1.985 ( 2.863 1.871 -2.838) 4.444 2.057 ( -0.652 3.086 -1.328) 3.422 2.057 ( 0.652 3.086 -1.328) 3.422 2.153 ( -2.366 5.544 -4.020) 7.245 2.153 ( 2.366 5.544 -4.020) 7.245 2.437 ( -2.384 0.198 2.732) 3.631 2.437 ( 2.384 0.198 2.732) 3.631 2.519 ( -0.793 -2.220 1.327) 2.705 2.519 ( 0.793 -2.220 1.327) 2.705 2.611 ( -1.379 -3.205 1.084) 3.654 2.611 ( 1.379 -3.205 1.084) 3.654 2.675 ( -2.115 -1.585 0.796) 2.760 2.675 ( 2.115 -1.585 0.796) 2.760 2.802 ( -1.513 -4.354 2.036) 5.039 2.802 ( 1.513 -4.354 2.036) 5.039 2.874 ( -3.165 -2.641 -1.588) 4.418 2.874 ( 3.165 -2.641 -1.588) 4.418 2.948 ( -1.384 1.564 0.184) 2.097 2.948 ( 1.384 1.564 0.184) 2.097 2.987 ( -1.687 4.925 -0.366) 5.218 2.987 ( 1.687 4.925 -0.366) 5.218 3.046 ( -1.473 3.822 0.517) 4.128 3.046 ( 1.473 3.822 0.517) 4.128 3.090 ( -0.251 3.013 0.360) 3.045 3.090 ( 0.251 3.013 0.360) 3.045 3.244 ( -2.559 1.334 -0.006) 2.886 3.244 ( 2.559 1.334 -0.006) 2.886 3.261 ( -1.641 2.679 -1.821) 3.631 3.261 ( 1.641 2.679 -1.821) 3.631 3.329 ( -0.341 6.323 1.109) 6.429 3.329 ( 0.341 6.323 1.109) 6.429 3.370 ( -0.856 8.447 0.252) 8.494 3.370 ( 0.856 8.447 0.252) 8.494 3.419 ( -0.544 7.419 -0.530) 7.458 3.419 ( 0.544 7.419 -0.530) 7.458 3.429 ( -0.978 3.191 -0.986) 3.480 3.429 ( 0.978 3.191 -0.986) 3.480 3.609 ( -4.617 2.119 3.077) 5.939 3.609 ( 4.617 2.119 3.077) 5.939 3.648 ( -1.419 0.690 1.045) 1.893 3.648 ( 1.419 0.690 1.045) 1.893 3.718 ( -3.536 -0.081 3.663) 5.092 3.718 ( 3.536 -0.081 3.663) 5.092 3.851 ( -7.781 0.620 -2.482) 8.191 3.851 ( 7.781 0.620 -2.482) 8.191 3.907 ( -5.963 -1.758 -0.744) 6.261 3.907 ( 5.963 -1.758 -0.744) 6.261 3.977 ( -2.325 0.720 -5.940) 6.419 3.977 ( 2.325 0.720 -5.940) 6.419 4.282 ( -0.192 -3.470 3.746) 5.110 4.282 ( 0.192 -3.470 3.746) 5.110 4.357 ( -3.010 -3.835 -2.767) 5.605 4.357 ( 3.010 -3.835 -2.767) 5.605 4.614 ( -2.376 -7.224 1.716) 7.796 4.614 ( 2.376 -7.224 1.716) 7.796 4.695 ( -0.791 -7.325 0.725) 7.403 4.695 ( 0.791 -7.325 0.725) 7.403 ======================= Grid point 65 (25/36) ======================= q-point: ( 0.00 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( 0.000 13.738 3.699) 14.227 0.777 ( 0.000 14.677 0.532) 14.686 0.873 ( 0.000 9.061 -5.169) 10.431 0.881 ( 0.000 6.236 -8.586) 10.611 1.101 ( 0.000 6.758 3.033) 7.408 1.122 ( 0.000 4.582 2.034) 5.013 1.183 ( 0.000 5.874 -0.466) 5.892 1.198 ( 0.000 4.656 -2.145) 5.126 1.205 ( 0.000 2.988 0.072) 2.989 1.231 ( 0.000 1.381 -2.103) 2.516 1.294 ( 0.000 5.412 4.794) 7.230 1.351 ( 0.000 7.293 4.259) 8.446 1.374 ( 0.000 5.136 -2.191) 5.584 1.423 ( 0.000 5.941 -1.949) 6.252 1.479 ( 0.000 10.501 7.606) 12.967 1.501 ( 0.000 2.686 3.165) 4.152 1.520 ( 0.000 8.343 3.658) 9.110 1.613 ( 0.000 0.989 5.488) 5.577 1.654 ( 0.000 1.053 -2.750) 2.944 1.690 ( 0.000 9.854 -3.124) 10.337 1.826 ( 0.000 2.509 -0.577) 2.574 1.835 ( 0.000 0.553 -2.499) 2.560 1.863 ( 0.000 -0.041 2.027) 2.028 1.911 ( 0.000 5.394 -2.798) 6.076 1.992 ( 0.000 10.322 1.487) 10.429 2.014 ( 0.000 3.622 0.336) 3.638 2.043 ( 0.000 2.316 1.680) 2.861 2.105 ( 0.000 5.968 -2.465) 6.457 2.160 ( 0.000 6.716 -5.383) 8.607 2.162 ( 0.000 1.233 -8.938) 9.023 2.283 ( 0.000 -2.205 -1.094) 2.462 2.293 ( 0.000 -5.821 -1.218) 5.947 2.413 ( 0.000 0.336 3.373) 3.390 2.471 ( 0.000 6.312 0.961) 6.384 2.485 ( 0.000 3.507 1.653) 3.877 2.491 ( 0.000 -6.948 -1.319) 7.072 2.529 ( 0.000 -4.855 1.416) 5.058 2.546 ( 0.000 -3.535 -1.376) 3.793 2.671 ( 0.000 2.084 1.446) 2.537 2.701 ( 0.000 2.143 -1.781) 2.786 2.714 ( 0.000 4.829 0.593) 4.866 2.720 ( 0.000 0.358 -0.610) 0.707 2.800 ( 0.000 -2.044 1.688) 2.651 2.807 ( 0.000 -1.972 0.816) 2.134 2.955 ( 0.000 2.365 1.969) 3.077 2.999 ( 0.000 3.283 -1.171) 3.485 3.016 ( 0.000 1.295 -0.292) 1.328 3.040 ( 0.000 1.916 -2.236) 2.944 3.100 ( 0.000 2.391 2.569) 3.510 3.145 ( 0.000 0.883 -0.093) 0.888 3.154 ( 0.000 2.221 2.246) 3.159 3.185 ( 0.000 1.758 0.192) 1.769 3.185 ( 0.000 1.987 1.211) 2.327 3.236 ( 0.000 4.816 -2.981) 5.664 3.319 ( 0.000 1.065 0.805) 1.336 3.334 ( 0.000 1.240 -1.631) 2.049 3.379 ( 0.000 1.304 3.222) 3.476 3.423 ( 0.000 3.122 0.774) 3.216 3.471 ( 0.000 5.471 0.386) 5.485 3.486 ( 0.000 0.860 -2.466) 2.612 3.533 ( 0.000 3.421 0.879) 3.532 3.535 ( 0.000 2.936 -0.791) 3.041 3.544 ( 0.000 2.409 1.873) 3.052 3.550 ( 0.000 5.331 0.001) 5.331 3.558 ( 0.000 3.598 -0.628) 3.652 3.591 ( 0.000 0.621 0.042) 0.623 3.623 ( 0.000 -1.740 1.772) 2.484 3.641 ( 0.000 0.515 1.619) 1.699 3.674 ( 0.000 2.510 -0.630) 2.588 3.705 ( 0.000 4.808 -2.295) 5.328 3.826 ( 0.000 1.122 5.535) 5.648 3.935 ( 0.000 -5.132 1.039) 5.236 3.962 ( 0.000 -1.776 -0.273) 1.797 3.967 ( 0.000 -1.356 -7.292) 7.417 4.013 ( 0.000 0.435 -2.377) 2.417 4.026 ( 0.000 0.377 -4.717) 4.732 4.180 ( 0.000 -7.501 2.470) 7.897 4.186 ( 0.000 -4.434 2.158) 4.931 4.314 ( 0.000 -3.707 4.322) 5.694 4.333 ( 0.000 -3.165 -2.348) 3.941 4.340 ( 0.000 -3.143 -1.804) 3.624 4.401 ( 0.000 -6.262 -2.463) 6.729 4.602 ( 0.000 -8.278 3.758) 9.091 4.654 ( 0.000 -6.162 -0.780) 6.211 ======================= Grid point 66 (26/36) ======================= q-point: ( 0.25 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.778 ( 3.003 10.990 3.517) 11.923 0.841 ( 4.597 13.301 1.408) 14.143 0.898 ( 2.476 8.280 -4.110) 9.570 0.917 ( 3.475 5.186 -7.857) 10.035 1.055 ( -4.774 7.971 2.575) 9.641 1.088 ( -6.510 5.289 1.935) 8.608 1.097 ( -2.915 6.095 -0.209) 6.759 1.158 ( -4.341 4.436 -4.626) 7.741 1.217 ( 1.381 5.361 2.082) 5.915 1.277 ( 2.646 2.640 -2.313) 4.395 1.294 ( -0.485 6.039 4.394) 7.485 1.338 ( -1.205 4.509 2.127) 5.129 1.383 ( 1.783 3.367 -0.324) 3.823 1.424 ( 0.398 5.476 -2.341) 5.969 1.488 ( -0.446 0.777 1.705) 1.926 1.507 ( -0.133 3.300 0.695) 3.375 1.545 ( 3.287 14.868 7.087) 16.795 1.609 ( 0.265 2.443 4.159) 4.831 1.657 ( 0.269 -1.077 1.027) 1.512 1.697 ( 0.384 6.246 -1.306) 6.393 1.799 ( -1.373 4.214 1.025) 4.549 1.838 ( -0.810 1.258 -0.154) 1.504 1.854 ( -0.809 1.743 0.552) 1.999 1.899 ( -3.854 -0.539 -0.423) 3.915 1.945 ( -0.300 8.163 0.088) 8.169 2.023 ( -1.180 10.013 -4.344) 10.979 2.045 ( 2.437 6.469 2.600) 7.385 2.132 ( 0.768 6.140 -2.118) 6.541 2.160 ( 1.271 4.852 -7.657) 9.154 2.166 ( 0.141 8.255 -3.910) 9.135 2.255 ( -2.995 1.095 0.516) 3.230 2.304 ( 0.267 -3.934 -3.468) 5.251 2.355 ( -3.422 -0.057 2.108) 4.020 2.424 ( -2.148 4.294 -1.709) 5.096 2.456 ( -2.301 -6.288 0.434) 6.710 2.517 ( -1.746 1.438 -3.290) 3.992 2.576 ( 4.137 -4.974 2.158) 6.820 2.590 ( 3.216 1.580 1.706) 3.968 2.656 ( 0.534 -0.700 1.684) 1.900 2.681 ( -1.289 -0.839 -1.049) 1.862 2.704 ( -0.246 3.106 1.251) 3.357 2.724 ( 0.222 -0.146 -0.954) 0.991 2.795 ( -0.812 -2.237 2.740) 3.629 2.812 ( -0.141 -3.381 1.109) 3.561 2.962 ( 1.498 2.546 1.807) 3.463 3.010 ( 0.877 2.826 -2.073) 3.613 3.053 ( 2.647 2.834 0.322) 3.891 3.067 ( 1.654 3.513 -0.357) 3.900 3.102 ( -0.716 2.399 2.189) 3.325 3.138 ( 0.168 0.689 1.334) 1.511 3.149 ( -2.433 1.890 -0.434) 3.111 3.163 ( -0.247 1.747 -0.149) 1.771 3.211 ( 1.931 2.260 0.389) 2.998 3.254 ( 2.328 2.758 -3.275) 4.873 3.316 ( -1.449 1.521 1.316) 2.479 3.339 ( 0.112 1.787 -0.926) 2.016 3.380 ( 0.892 0.121 1.878) 2.082 3.415 ( 0.572 2.300 0.514) 2.425 3.467 ( -1.290 2.856 -0.687) 3.208 3.481 ( -0.280 4.061 -0.274) 4.080 3.530 ( -0.153 3.924 1.784) 4.313 3.538 ( 0.106 2.799 0.673) 2.881 3.554 ( 1.158 1.211 -0.218) 1.690 3.566 ( 1.902 6.343 -0.740) 6.663 3.584 ( 2.086 0.128 1.097) 2.361 3.614 ( 1.777 0.293 0.653) 1.916 3.647 ( 2.410 3.032 0.246) 3.881 3.655 ( 0.528 -0.591 -0.284) 0.842 3.669 ( 0.214 3.868 1.559) 4.176 3.721 ( 1.617 0.001 -2.060) 2.619 3.803 ( -2.058 -1.009 3.555) 4.230 3.887 ( -4.467 -3.715 -2.822) 6.459 3.958 ( 2.197 -1.080 -0.413) 2.482 3.984 ( -3.122 3.705 -1.778) 5.161 3.992 ( -2.175 1.599 -1.261) 2.980 4.013 ( 1.326 0.845 -4.413) 4.685 4.162 ( -0.544 -7.572 2.413) 7.966 4.202 ( -0.401 -5.851 -0.890) 5.932 4.284 ( -1.283 -1.373 1.666) 2.511 4.309 ( -1.543 -4.372 -1.272) 4.808 4.393 ( 3.760 -4.519 0.970) 5.958 4.426 ( 2.441 -7.030 -1.154) 7.530 4.575 ( -2.517 -8.156 2.505) 8.896 4.608 ( -4.335 -5.625 -0.275) 7.107 ======================= Grid point 67 (27/36) ======================= q-point: (-0.50 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.872 ( -5.433 6.011 2.305) 8.424 0.872 ( 5.433 6.011 2.305) 8.424 0.937 ( -1.966 8.988 1.155) 9.273 0.937 ( 1.966 8.988 1.155) 9.273 1.012 ( -1.110 8.701 -2.318) 9.072 1.012 ( 1.110 8.701 -2.318) 9.072 1.067 ( -3.184 5.724 -5.051) 8.272 1.067 ( 3.184 5.724 -5.051) 8.272 1.258 ( -2.557 6.646 3.756) 8.051 1.258 ( 2.557 6.646 3.756) 8.051 1.316 ( -1.432 3.768 -0.007) 4.031 1.316 ( 1.432 3.768 -0.007) 4.031 1.433 ( -1.418 2.515 -2.059) 3.546 1.433 ( 1.418 2.515 -2.059) 3.546 1.474 ( -0.991 1.627 0.121) 1.909 1.474 ( 0.991 1.627 0.121) 1.909 1.606 ( -1.730 6.103 4.278) 7.651 1.606 ( 1.730 6.103 4.278) 7.651 1.679 ( -1.814 0.160 2.410) 3.020 1.679 ( 1.814 0.160 2.410) 3.020 1.810 ( -2.239 5.027 2.537) 6.060 1.810 ( 2.239 5.027 2.537) 6.060 1.839 ( -0.582 2.386 0.256) 2.469 1.839 ( 0.582 2.386 0.256) 2.469 1.980 ( -2.834 8.312 -2.807) 9.219 1.980 ( 2.834 8.312 -2.807) 9.219 2.106 ( -3.563 9.161 -1.188) 9.901 2.106 ( 3.563 9.161 -1.188) 9.901 2.176 ( -2.890 9.365 -1.487) 9.913 2.176 ( 2.890 9.365 -1.487) 9.913 2.244 ( -4.233 3.196 -3.932) 6.603 2.244 ( 4.233 3.196 -3.932) 6.603 2.378 ( -3.361 -6.395 -2.152) 7.538 2.378 ( 3.361 -6.395 -2.152) 7.538 2.458 ( -2.940 0.036 -1.271) 3.203 2.458 ( 2.940 0.036 -1.271) 3.203 2.615 ( -0.789 1.192 1.594) 2.141 2.615 ( 0.789 1.192 1.594) 2.141 2.687 ( -0.507 -2.308 1.813) 2.978 2.687 ( 0.507 -2.308 1.813) 2.978 2.710 ( -1.411 0.503 0.288) 1.526 2.710 ( 1.411 0.503 0.288) 1.526 2.793 ( -1.209 -4.256 1.532) 4.682 2.793 ( 1.209 -4.256 1.532) 4.682 3.003 ( -2.005 2.468 0.043) 3.180 3.003 ( 2.005 2.468 0.043) 3.180 3.079 ( -1.037 3.213 0.048) 3.377 3.079 ( 1.037 3.213 0.048) 3.377 3.106 ( -2.294 1.649 0.690) 2.908 3.106 ( 2.294 1.649 0.690) 2.908 3.145 ( -0.902 2.649 0.163) 2.803 3.145 ( 0.902 2.649 0.163) 2.803 3.266 ( -3.590 1.629 1.586) 4.249 3.266 ( 3.590 1.629 1.586) 4.249 3.307 ( -2.729 2.085 -2.685) 4.360 3.307 ( 2.729 2.085 -2.685) 4.360 3.416 ( -2.281 -0.142 0.266) 2.301 3.416 ( 2.281 -0.142 0.266) 2.301 3.464 ( -1.534 4.092 -0.060) 4.370 3.464 ( 1.534 4.092 -0.060) 4.370 3.533 ( -0.410 3.580 2.107) 4.174 3.533 ( 0.410 3.580 2.107) 4.174 3.581 ( -1.003 3.921 -0.188) 4.052 3.581 ( 1.003 3.921 -0.188) 4.052 3.621 ( -1.168 0.375 0.106) 1.231 3.621 ( 1.168 0.375 0.106) 1.231 3.658 ( -0.902 0.061 0.038) 0.905 3.658 ( 0.902 0.061 0.038) 0.905 3.716 ( -3.282 1.466 2.055) 4.140 3.716 ( 3.282 1.466 2.055) 4.140 3.809 ( -3.598 -4.341 -3.468) 6.619 3.809 ( 3.598 -4.341 -3.468) 6.619 3.954 ( -0.691 5.933 1.464) 6.149 3.954 ( 0.691 5.933 1.464) 6.149 4.006 ( -2.065 0.986 -3.066) 3.826 4.006 ( 2.065 0.986 -3.066) 3.826 4.173 ( -1.728 -6.960 0.080) 7.171 4.173 ( 1.728 -6.960 0.080) 7.171 4.284 ( -0.957 -2.607 -0.512) 2.824 4.284 ( 0.957 -2.607 -0.512) 2.824 4.456 ( -1.230 -6.858 1.790) 7.193 4.456 ( 1.230 -6.858 1.790) 7.193 4.541 ( -0.714 -6.468 -0.065) 6.508 4.541 ( 0.714 -6.468 -0.065) 6.508 ======================= Grid point 70 (28/36) ======================= q-point: ( 0.00 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.011 ( 0.000 9.186 0.393) 9.194 1.043 ( 0.000 7.628 -0.849) 7.676 1.056 ( 0.000 10.345 -1.775) 10.496 1.070 ( 0.000 13.154 -4.241) 13.821 1.225 ( 0.000 4.372 4.155) 6.032 1.252 ( 0.000 7.261 1.972) 7.524 1.260 ( 0.000 3.581 0.307) 3.595 1.280 ( 0.000 5.773 -0.350) 5.784 1.318 ( 0.000 5.545 -2.887) 6.251 1.319 ( 0.000 4.730 -0.824) 4.801 1.392 ( 0.000 4.420 4.341) 6.195 1.476 ( 0.000 4.006 -3.440) 5.280 1.484 ( 0.000 3.511 2.489) 4.303 1.494 ( 0.000 3.600 1.366) 3.851 1.564 ( 0.000 6.401 -1.592) 6.596 1.575 ( 0.000 3.478 -1.642) 3.846 1.617 ( 0.000 3.818 4.027) 5.549 1.633 ( 0.000 0.688 1.597) 1.738 1.745 ( 0.000 1.307 0.886) 1.579 1.786 ( 0.000 0.822 3.609) 3.701 1.814 ( 0.000 -3.865 -2.466) 4.584 1.845 ( 0.000 -0.701 2.399) 2.499 1.855 ( 0.000 1.696 -1.418) 2.211 1.927 ( 0.000 -1.221 -3.428) 3.639 1.990 ( 0.000 -7.357 0.331) 7.365 2.032 ( 0.000 -6.001 -4.570) 7.543 2.143 ( 0.000 7.079 6.585) 9.668 2.222 ( 0.000 -3.446 -0.964) 3.579 2.253 ( 0.000 -7.675 0.041) 7.675 2.269 ( 0.000 3.660 2.078) 4.209 2.284 ( 0.000 0.592 2.826) 2.887 2.374 ( 0.000 8.583 -8.261) 11.913 2.404 ( 0.000 8.883 -0.415) 8.893 2.409 ( 0.000 11.342 -4.040) 12.040 2.475 ( 0.000 2.931 2.673) 3.967 2.514 ( 0.000 3.440 -0.504) 3.477 2.590 ( 0.000 2.749 -1.137) 2.975 2.601 ( 0.000 3.719 -0.855) 3.816 2.684 ( 0.000 -2.776 -0.063) 2.777 2.689 ( 0.000 -1.315 0.787) 1.532 2.710 ( 0.000 -2.171 -2.849) 3.582 2.724 ( 0.000 -1.386 -2.345) 2.724 2.835 ( 0.000 2.672 3.054) 4.058 2.837 ( 0.000 1.350 1.538) 2.046 2.977 ( 0.000 0.286 2.815) 2.829 3.032 ( 0.000 -0.323 -1.020) 1.070 3.037 ( 0.000 1.944 0.380) 1.981 3.075 ( 0.000 2.180 -3.203) 3.875 3.160 ( 0.000 1.448 0.506) 1.534 3.160 ( 0.000 2.512 0.913) 2.673 3.209 ( 0.000 4.517 1.768) 4.851 3.223 ( 0.000 1.770 -0.875) 1.974 3.234 ( 0.000 2.497 3.923) 4.650 3.320 ( 0.000 2.954 -0.459) 2.989 3.355 ( 0.000 2.407 1.086) 2.640 3.365 ( 0.000 1.844 -1.541) 2.404 3.402 ( 0.000 1.131 2.601) 2.836 3.447 ( 0.000 -0.153 1.000) 1.012 3.480 ( 0.000 -2.383 0.472) 2.429 3.489 ( 0.000 -0.443 -2.056) 2.103 3.545 ( 0.000 -0.594 1.176) 1.318 3.546 ( 0.000 -1.676 0.002) 1.676 3.557 ( 0.000 -1.497 -0.178) 1.508 3.560 ( 0.000 -2.807 1.526) 3.194 3.581 ( 0.000 -1.087 1.611) 1.943 3.599 ( 0.000 0.689 -0.048) 0.691 3.611 ( 0.000 -0.000 -1.564) 1.564 3.623 ( 0.000 1.648 -3.021) 3.441 3.758 ( 0.000 2.018 2.648) 3.329 3.797 ( 0.000 -0.318 -0.221) 0.387 3.816 ( 0.000 -4.348 -1.001) 4.462 3.830 ( 0.000 1.174 -2.013) 2.330 3.914 ( 0.000 0.240 -0.656) 0.699 3.929 ( 0.000 -2.797 -1.238) 3.058 4.005 ( 0.000 -3.152 2.586) 4.077 4.042 ( 0.000 -5.538 0.620) 5.573 4.092 ( 0.000 1.232 -3.140) 3.373 4.124 ( 0.000 -1.027 -4.900) 5.006 4.247 ( 0.000 -5.043 0.810) 5.107 4.265 ( 0.000 -1.253 -0.635) 1.404 4.303 ( 0.000 -1.530 2.195) 2.676 4.325 ( 0.000 0.815 -0.124) 0.825 4.465 ( 0.000 -5.014 5.304) 7.299 4.552 ( 0.000 -4.498 -2.742) 5.268 ======================= Grid point 71 (29/36) ======================= q-point: ( 0.25 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.996 ( -0.596 9.234 0.018) 9.253 1.029 ( -0.747 7.491 -3.223) 8.190 1.082 ( 2.584 8.589 -0.000) 8.969 1.105 ( 1.819 10.899 -1.689) 11.178 1.166 ( -3.930 4.150 2.859) 6.390 1.231 ( -3.437 5.110 -1.310) 6.296 1.253 ( -0.692 8.094 -0.546) 8.141 1.254 ( -2.271 6.462 -1.831) 7.090 1.332 ( 1.313 4.494 1.759) 5.002 1.348 ( 3.785 5.539 -0.392) 6.720 1.398 ( 0.072 4.585 2.631) 5.287 1.449 ( -1.687 4.180 0.562) 4.542 1.480 ( -1.570 5.795 0.931) 6.075 1.492 ( 0.221 1.724 0.757) 1.896 1.548 ( -2.211 2.576 -0.411) 3.419 1.559 ( -0.949 6.466 -2.531) 7.008 1.610 ( -0.225 0.171 3.527) 3.538 1.656 ( 2.059 2.322 1.943) 3.661 1.693 ( -4.249 -0.281 3.837) 5.732 1.757 ( -2.435 1.567 1.821) 3.421 1.821 ( 0.803 -1.614 -0.503) 1.872 1.858 ( 1.336 0.419 -0.794) 1.609 1.881 ( 0.811 1.094 -0.967) 1.670 1.905 ( -1.570 0.248 -2.156) 2.678 2.011 ( 1.790 -7.266 -2.302) 7.829 2.029 ( 1.157 -4.053 -3.581) 5.531 2.195 ( 2.664 2.205 3.890) 5.205 2.200 ( -1.934 -4.359 2.760) 5.510 2.247 ( 2.110 0.546 -0.920) 2.365 2.318 ( 1.104 -0.200 -1.064) 1.546 2.323 ( 3.197 3.200 0.084) 4.524 2.350 ( -0.104 11.165 -3.425) 11.679 2.434 ( 2.678 11.757 -0.933) 12.094 2.438 ( 0.252 4.836 0.176) 4.845 2.462 ( 0.734 3.500 0.328) 3.591 2.529 ( 1.159 2.019 -0.815) 2.467 2.567 ( -1.195 3.821 0.124) 4.006 2.633 ( 1.027 1.516 -1.588) 2.424 2.658 ( -1.315 -4.838 -0.674) 5.059 2.675 ( -3.292 1.534 -1.986) 4.140 2.690 ( -0.230 1.194 1.177) 1.693 2.729 ( 0.451 0.545 -2.827) 2.914 2.794 ( -2.708 1.790 3.439) 4.729 2.817 ( -1.647 1.566 1.080) 2.517 2.989 ( 1.547 0.175 2.437) 2.891 3.038 ( 0.527 -0.023 -1.880) 1.953 3.077 ( 2.526 -0.112 0.308) 2.548 3.100 ( 1.886 -0.447 -1.332) 2.352 3.147 ( -3.209 1.824 2.003) 4.200 3.168 ( -1.933 2.781 0.681) 3.455 3.177 ( 0.357 1.649 -0.624) 1.799 3.196 ( 0.730 1.739 -0.382) 1.924 3.264 ( 1.727 2.773 1.723) 3.693 3.307 ( -1.008 1.663 -0.440) 1.994 3.357 ( -0.752 2.301 3.087) 3.923 3.381 ( -0.351 0.322 0.645) 0.802 3.385 ( 0.537 2.700 -0.298) 2.769 3.436 ( -1.476 0.734 -1.493) 2.224 3.483 ( 0.630 -1.140 1.137) 1.729 3.505 ( 0.951 -1.227 -0.210) 1.567 3.520 ( -0.779 -3.116 0.835) 3.319 3.533 ( -1.072 -1.397 -0.493) 1.829 3.557 ( 0.619 -1.035 2.233) 2.538 3.571 ( -0.138 -0.251 0.517) 0.591 3.593 ( 0.741 -0.398 -0.048) 0.843 3.606 ( 1.407 -1.418 1.901) 2.758 3.643 ( 2.655 0.295 -3.216) 4.181 3.666 ( 2.940 -0.304 -2.119) 3.637 3.748 ( -0.756 2.041 1.560) 2.677 3.778 ( -1.577 -0.696 0.414) 1.773 3.798 ( -2.296 -1.856 -1.772) 3.443 3.802 ( -1.701 0.992 -1.114) 2.262 3.936 ( 2.167 -1.640 0.282) 2.732 3.965 ( 2.932 -2.491 -2.438) 4.555 4.022 ( -0.961 -3.620 1.459) 4.019 4.036 ( 1.685 -2.901 1.335) 3.611 4.086 ( -1.142 2.814 -2.351) 3.841 4.102 ( -1.586 -2.247 -3.924) 4.792 4.232 ( -1.052 -4.240 0.330) 4.381 4.247 ( -1.488 -1.943 -0.853) 2.592 4.321 ( 1.745 -1.984 3.016) 4.010 4.357 ( 2.553 0.420 0.212) 2.595 4.442 ( -1.915 -4.693 4.228) 6.600 4.522 ( -3.033 -3.552 -2.730) 5.410 ======================= Grid point 72 (30/36) ======================= q-point: (-0.50 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.007 ( -1.661 7.067 -0.347) 7.268 1.007 ( 1.661 7.067 -0.347) 7.268 1.123 ( -1.064 8.483 0.135) 8.550 1.123 ( 1.064 8.483 0.135) 8.550 1.146 ( -3.161 4.803 -2.696) 6.351 1.146 ( 3.161 4.803 -2.696) 6.351 1.242 ( -0.293 9.766 -0.058) 9.770 1.242 ( 0.293 9.766 -0.058) 9.770 1.371 ( -2.550 2.686 1.782) 4.110 1.371 ( 2.550 2.686 1.782) 4.110 1.421 ( -3.090 6.715 -0.756) 7.430 1.421 ( 3.090 6.715 -0.756) 7.430 1.465 ( -1.931 2.215 1.382) 3.247 1.465 ( 1.931 2.215 1.382) 3.247 1.535 ( -1.183 4.710 -0.511) 4.884 1.535 ( 1.183 4.710 -0.511) 4.884 1.630 ( -2.435 -0.091 4.586) 5.193 1.630 ( 2.435 -0.091 4.586) 5.193 1.705 ( -3.033 1.688 1.450) 3.762 1.705 ( 3.033 1.688 1.450) 3.762 1.849 ( -2.057 0.482 -1.824) 2.791 1.849 ( 2.057 0.482 -1.824) 2.791 1.888 ( -1.103 0.279 -0.750) 1.363 1.888 ( 1.103 0.279 -0.750) 1.363 2.043 ( -1.321 -3.575 -2.986) 4.842 2.043 ( 1.321 -3.575 -2.986) 4.842 2.190 ( -2.188 -7.328 -0.537) 7.667 2.190 ( 2.188 -7.328 -0.537) 7.667 2.314 ( -3.647 8.726 1.223) 9.536 2.314 ( 3.647 8.726 1.223) 9.536 2.344 ( -1.571 8.420 -0.074) 8.566 2.344 ( 1.571 8.420 -0.074) 8.566 2.457 ( -1.929 -1.316 1.631) 2.848 2.457 ( 1.929 -1.316 1.631) 2.848 2.503 ( -3.992 10.462 -2.263) 11.424 2.503 ( 3.992 10.462 -2.263) 11.424 2.590 ( -2.823 3.722 -1.890) 5.040 2.590 ( 2.823 3.722 -1.890) 5.040 2.641 ( -1.594 -4.591 1.208) 5.008 2.641 ( 1.594 -4.591 1.208) 5.008 2.725 ( -2.152 2.267 -0.205) 3.132 2.725 ( 2.152 2.267 -0.205) 3.132 2.780 ( -1.715 1.191 0.169) 2.095 2.780 ( 1.715 1.191 0.169) 2.095 3.032 ( -2.303 0.516 1.350) 2.719 3.032 ( 2.303 0.516 1.350) 2.719 3.093 ( -0.642 -1.243 -1.287) 1.901 3.093 ( 0.642 -1.243 -1.287) 1.901 3.130 ( -0.503 0.676 0.726) 1.112 3.130 ( 0.503 0.676 0.726) 1.112 3.200 ( -0.855 2.330 0.157) 2.487 3.200 ( 0.855 2.330 0.157) 2.487 3.300 ( -1.342 1.169 1.569) 2.372 3.300 ( 1.342 1.169 1.569) 2.372 3.349 ( -1.998 1.895 0.399) 2.782 3.349 ( 1.998 1.895 0.399) 2.782 3.408 ( -1.144 0.391 -1.631) 2.031 3.408 ( 1.144 0.391 -1.631) 2.031 3.501 ( -0.568 0.050 0.039) 0.571 3.501 ( 0.568 0.050 0.039) 0.571 3.524 ( -0.559 -3.406 1.317) 3.694 3.524 ( 0.559 -3.406 1.317) 3.694 3.566 ( -0.242 -0.315 2.182) 2.218 3.566 ( 0.242 -0.315 2.182) 2.218 3.609 ( -0.705 -0.950 0.235) 1.206 3.609 ( 0.705 -0.950 0.235) 1.206 3.691 ( -1.374 -0.874 -3.452) 3.817 3.691 ( 1.374 -0.874 -3.452) 3.817 3.746 ( -1.359 0.109 0.822) 1.593 3.746 ( 1.359 0.109 0.822) 1.593 3.777 ( -0.626 1.235 -0.611) 1.514 3.777 ( 0.626 1.235 -0.611) 1.514 3.980 ( -2.524 -3.721 0.842) 4.574 3.980 ( 2.524 -3.721 0.842) 4.574 4.026 ( -3.356 -1.522 -3.462) 5.056 4.026 ( 3.356 -1.522 -3.462) 5.056 4.084 ( -1.454 1.009 0.350) 1.804 4.084 ( 1.454 1.009 0.350) 1.804 4.225 ( -0.511 -3.310 -0.579) 3.399 4.225 ( 0.511 -3.310 -0.579) 3.399 4.361 ( -2.254 -2.310 4.208) 5.303 4.361 ( 2.254 -2.310 4.208) 5.303 4.455 ( -3.595 -2.353 -1.897) 4.697 4.455 ( 3.595 -2.353 -1.897) 4.697 ======================= Grid point 75 (31/36) ======================= q-point: ( 0.00 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.172 ( 0.000 6.462 3.423) 7.313 1.195 ( 0.000 7.261 1.068) 7.339 1.241 ( 0.000 7.030 -0.963) 7.096 1.274 ( 0.000 1.480 4.351) 4.596 1.284 ( 0.000 6.869 -4.328) 8.119 1.332 ( 0.000 2.713 1.520) 3.109 1.359 ( 0.000 0.282 2.002) 2.022 1.397 ( 0.000 5.356 -0.172) 5.359 1.401 ( 0.000 3.171 -2.902) 4.298 1.443 ( 0.000 6.979 -2.016) 7.264 1.474 ( 0.000 3.695 2.432) 4.423 1.515 ( 0.000 0.567 -0.624) 0.843 1.553 ( 0.000 2.891 -1.122) 3.101 1.577 ( 0.000 0.809 0.728) 1.088 1.635 ( 0.000 7.516 -0.901) 7.570 1.661 ( 0.000 3.947 -1.394) 4.186 1.670 ( 0.000 -5.421 0.231) 5.426 1.700 ( 0.000 -2.126 -0.744) 2.252 1.748 ( 0.000 4.100 0.198) 4.105 1.760 ( 0.000 3.737 -1.363) 3.978 1.806 ( 0.000 0.803 4.159) 4.236 1.840 ( 0.000 -2.326 -0.785) 2.455 1.870 ( 0.000 3.870 0.216) 3.876 1.909 ( 0.000 3.418 -3.302) 4.753 1.925 ( 0.000 -2.302 -2.292) 3.248 1.947 ( 0.000 0.563 -1.751) 1.839 2.078 ( 0.000 -3.605 2.140) 4.192 2.106 ( 0.000 -3.838 -0.356) 3.855 2.148 ( 0.000 -2.419 1.947) 3.105 2.189 ( 0.000 -3.779 0.534) 3.817 2.422 ( 0.000 -1.389 4.992) 5.181 2.450 ( 0.000 -2.663 3.200) 4.163 2.461 ( 0.000 -5.766 -0.403) 5.780 2.499 ( 0.000 -1.480 1.303) 1.972 2.545 ( 0.000 -2.319 -2.754) 3.600 2.546 ( 0.000 -6.133 -5.174) 8.024 2.591 ( 0.000 -3.136 0.590) 3.191 2.592 ( 0.000 -1.997 1.209) 2.334 2.633 ( 0.000 -3.343 -0.258) 3.353 2.679 ( 0.000 1.647 -2.754) 3.209 2.775 ( 0.000 8.298 2.414) 8.642 2.831 ( 0.000 12.588 -3.295) 13.012 2.883 ( 0.000 6.399 -0.744) 6.442 2.891 ( 0.000 7.426 -0.546) 7.447 2.991 ( 0.000 1.201 1.552) 1.962 3.010 ( 0.000 -0.700 -0.763) 1.036 3.113 ( 0.000 3.941 0.470) 3.969 3.133 ( 0.000 2.982 -1.644) 3.405 3.184 ( 0.000 0.451 1.033) 1.127 3.199 ( 0.000 1.136 -0.865) 1.428 3.256 ( 0.000 0.616 0.996) 1.171 3.269 ( 0.000 3.636 0.237) 3.643 3.342 ( 0.000 5.696 2.439) 6.196 3.346 ( 0.000 -0.003 2.155) 2.155 3.396 ( 0.000 0.731 2.820) 2.913 3.409 ( 0.000 1.979 -0.630) 2.077 3.424 ( 0.000 0.560 -0.430) 0.706 3.441 ( 0.000 0.221 0.029) 0.223 3.453 ( 0.000 2.149 1.806) 2.808 3.485 ( 0.000 -1.284 -0.247) 1.307 3.517 ( 0.000 -0.234 -0.236) 0.332 3.521 ( 0.000 0.642 -1.666) 1.785 3.528 ( 0.000 -0.662 1.150) 1.327 3.557 ( 0.000 -0.212 0.167) 0.270 3.565 ( 0.000 0.236 0.674) 0.714 3.601 ( 0.000 -2.375 -2.575) 3.503 3.610 ( 0.000 -0.374 -0.859) 0.937 3.633 ( 0.000 1.301 -1.947) 2.342 3.741 ( 0.000 -2.731 1.997) 3.383 3.747 ( 0.000 -2.163 -0.253) 2.178 3.760 ( 0.000 -1.612 2.165) 2.699 3.851 ( 0.000 -0.631 -4.927) 4.967 3.864 ( 0.000 -3.536 0.129) 3.538 3.898 ( 0.000 -2.810 -2.748) 3.931 3.919 ( 0.000 -4.240 1.950) 4.667 3.945 ( 0.000 -4.098 -0.525) 4.131 4.061 ( 0.000 -2.700 0.670) 2.782 4.098 ( 0.000 -1.966 -3.318) 3.857 4.164 ( 0.000 -2.723 3.680) 4.578 4.230 ( 0.000 -2.658 -2.135) 3.409 4.311 ( 0.000 0.903 1.762) 1.980 4.341 ( 0.000 0.228 -0.866) 0.895 4.393 ( 0.000 -2.047 4.046) 4.535 4.461 ( 0.000 -4.108 -2.160) 4.641 ======================= Grid point 76 (32/36) ======================= q-point: ( 0.25 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.148 ( -1.220 6.587 1.644) 6.898 1.196 ( -2.441 7.365 -1.682) 7.939 1.228 ( -0.940 3.934 2.117) 4.565 1.248 ( 0.682 6.209 1.486) 6.421 1.280 ( -1.802 2.418 -2.233) 3.753 1.299 ( -2.333 5.257 -1.972) 6.080 1.356 ( 0.592 1.709 4.445) 4.799 1.388 ( 1.481 4.246 0.859) 4.578 1.432 ( -1.386 4.906 1.845) 5.422 1.456 ( 1.007 4.729 -0.106) 4.836 1.481 ( -1.226 2.430 -1.199) 2.974 1.505 ( -1.363 0.818 -2.388) 2.868 1.546 ( 1.239 3.801 2.019) 4.479 1.573 ( 0.835 1.145 3.431) 3.713 1.619 ( -1.309 4.629 -1.137) 4.943 1.634 ( 0.402 1.843 0.718) 2.018 1.681 ( -0.506 1.342 -0.584) 1.549 1.690 ( -0.848 3.609 -1.685) 4.072 1.736 ( -0.781 2.505 -1.598) 3.073 1.782 ( 0.857 1.917 0.202) 2.109 1.804 ( -0.975 0.613 -1.706) 2.058 1.821 ( -1.132 -1.358 -2.452) 3.023 1.861 ( -0.555 -1.517 -0.775) 1.792 1.888 ( -0.999 -0.371 -3.891) 4.034 1.970 ( 3.248 2.951 0.812) 4.463 1.988 ( 2.961 1.887 -1.787) 3.939 2.099 ( 1.280 -0.830 1.266) 1.983 2.123 ( 0.126 -1.996 -0.075) 2.001 2.183 ( 3.972 -6.638 1.489) 7.878 2.197 ( 2.495 -5.463 1.106) 6.107 2.371 ( -3.344 -7.798 5.197) 9.951 2.430 ( -4.461 -8.532 2.889) 10.052 2.482 ( 1.317 0.803 -0.187) 1.554 2.500 ( 2.060 0.090 1.788) 2.729 2.543 ( -1.244 1.069 -2.409) 2.914 2.551 ( 0.941 -1.423 -2.268) 2.838 2.617 ( 2.892 -1.746 -0.043) 3.379 2.627 ( 2.274 -1.209 -0.945) 2.744 2.660 ( 2.545 -2.334 0.909) 3.571 2.696 ( 1.084 -3.085 -1.205) 3.485 2.791 ( 1.356 8.970 0.666) 9.096 2.826 ( -0.857 8.469 -2.025) 8.750 2.869 ( -1.101 8.337 -0.661) 8.435 2.877 ( -0.467 8.410 -1.396) 8.538 3.001 ( 1.022 1.423 0.882) 1.962 3.020 ( 0.880 -0.596 -1.097) 1.527 3.095 ( -1.790 1.989 0.649) 2.754 3.111 ( -2.215 1.996 -0.827) 3.095 3.177 ( -1.630 0.587 2.120) 2.737 3.206 ( -1.289 1.697 0.126) 2.135 3.208 ( -0.117 0.332 -0.474) 0.591 3.236 ( -3.660 3.405 -2.285) 5.496 3.323 ( 0.054 2.838 2.275) 3.638 3.356 ( -0.255 3.583 0.857) 3.693 3.394 ( -0.522 1.567 2.629) 3.104 3.407 ( -0.424 1.712 0.399) 1.809 3.429 ( -0.327 0.633 0.241) 0.752 3.434 ( -0.163 -0.702 1.040) 1.265 3.466 ( 1.197 0.642 0.882) 1.619 3.480 ( -0.317 -0.107 0.038) 0.337 3.507 ( -0.548 0.173 0.322) 0.659 3.522 ( -0.651 0.201 -0.338) 0.760 3.532 ( 1.024 -0.389 -0.718) 1.309 3.559 ( -0.113 -0.439 -0.878) 0.988 3.585 ( 1.713 -0.984 1.726) 2.623 3.598 ( 0.075 -0.093 0.219) 0.250 3.635 ( 1.602 -2.048 -2.656) 3.717 3.642 ( 0.865 -0.370 -2.627) 2.790 3.735 ( -0.618 -2.193 1.236) 2.592 3.739 ( -0.529 -1.612 1.104) 2.024 3.761 ( 0.096 -1.460 1.160) 1.868 3.806 ( -2.354 -1.633 -2.107) 3.556 3.885 ( 0.833 -2.530 -0.066) 2.664 3.906 ( 0.338 -4.072 -1.568) 4.377 3.946 ( 0.775 -3.423 -1.246) 3.724 3.954 ( 1.672 -4.864 -1.279) 5.300 4.072 ( 1.249 -1.664 0.742) 2.209 4.095 ( 0.007 -1.122 -2.123) 2.401 4.155 ( -0.703 -2.525 2.887) 3.900 4.208 ( -2.126 -2.540 -1.702) 3.724 4.320 ( 0.891 0.677 2.473) 2.714 4.361 ( 1.312 -0.359 -0.583) 1.480 4.381 ( -0.555 -1.477 3.189) 3.558 4.449 ( -1.316 -3.430 -2.332) 4.351 ======================= Grid point 77 (33/36) ======================= q-point: (-0.50 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.148 ( -1.488 6.330 -0.341) 6.511 1.148 ( 1.488 6.330 -0.341) 6.511 1.233 ( -1.538 4.131 -1.214) 4.572 1.233 ( 1.538 4.131 -1.214) 4.572 1.275 ( -1.549 5.820 1.324) 6.166 1.275 ( 1.549 5.820 1.324) 6.166 1.382 ( -2.381 2.312 3.693) 4.965 1.382 ( 2.381 2.312 3.693) 4.965 1.431 ( -2.595 3.959 -0.710) 4.787 1.431 ( 2.595 3.959 -0.710) 4.787 1.477 ( -1.275 2.374 -0.152) 2.699 1.477 ( 1.275 2.374 -0.152) 2.699 1.591 ( -2.012 2.076 2.377) 3.742 1.591 ( 2.012 2.076 2.377) 3.742 1.618 ( -2.766 4.370 1.863) 5.497 1.618 ( 2.766 4.370 1.863) 5.497 1.672 ( -0.795 5.320 -0.508) 5.403 1.672 ( 0.795 5.320 -0.508) 5.403 1.755 ( -2.228 2.192 -2.270) 3.864 1.755 ( 2.228 2.192 -2.270) 3.864 1.820 ( -0.868 -2.584 -5.040) 5.730 1.820 ( 0.868 -2.584 -5.040) 5.730 1.848 ( -1.438 -1.590 -3.151) 3.811 1.848 ( 1.438 -1.590 -3.151) 3.811 2.026 ( -0.758 2.247 0.844) 2.518 2.026 ( 0.758 2.247 0.844) 2.518 2.101 ( -0.926 0.741 0.159) 1.196 2.101 ( 0.926 0.741 0.159) 1.196 2.254 ( -1.576 -8.741 1.844) 9.072 2.254 ( 1.576 -8.741 1.844) 9.072 2.342 ( -3.065 -8.082 3.880) 9.475 2.342 ( 3.065 -8.082 3.880) 9.475 2.500 ( -1.672 1.285 0.924) 2.302 2.500 ( 1.672 1.285 0.924) 2.302 2.554 ( -1.251 0.304 -2.274) 2.613 2.554 ( 1.251 0.304 -2.274) 2.613 2.660 ( -1.160 0.562 0.267) 1.317 2.660 ( 1.160 0.562 0.267) 1.317 2.690 ( -2.003 -3.006 0.058) 3.613 2.690 ( 2.003 -3.006 0.058) 3.613 2.808 ( -0.719 4.371 -0.713) 4.487 2.808 ( 0.719 4.371 -0.713) 4.487 2.869 ( -0.784 12.755 -1.160) 12.831 2.869 ( 0.784 12.755 -1.160) 12.831 3.035 ( -2.388 0.216 0.892) 2.558 3.035 ( 2.388 0.216 0.892) 2.558 3.061 ( -2.292 -0.845 -0.941) 2.618 3.061 ( 2.292 -0.845 -0.941) 2.618 3.169 ( -1.993 3.168 0.011) 3.743 3.169 ( 1.993 3.168 0.011) 3.743 3.209 ( -0.478 -0.063 -0.888) 1.011 3.209 ( 0.478 -0.063 -0.888) 1.011 3.342 ( -1.492 3.341 0.471) 3.690 3.342 ( 1.492 3.341 0.471) 3.690 3.394 ( -0.983 2.328 2.773) 3.752 3.394 ( 0.983 2.328 2.773) 3.752 3.422 ( -0.214 0.288 -0.112) 0.376 3.422 ( 0.214 0.288 -0.112) 0.376 3.482 ( -0.823 -0.977 0.253) 1.302 3.482 ( 0.823 -0.977 0.253) 1.302 3.508 ( -0.912 0.640 0.702) 1.317 3.508 ( 0.912 0.640 0.702) 1.317 3.550 ( -0.788 -0.700 -1.129) 1.545 3.550 ( 0.788 -0.700 -1.129) 1.545 3.600 ( -0.093 -0.451 1.374) 1.450 3.600 ( 0.093 -0.451 1.374) 1.450 3.653 ( -0.266 -2.267 -2.831) 3.636 3.653 ( 0.266 -2.267 -2.831) 3.636 3.730 ( -0.281 -1.276 1.494) 1.985 3.730 ( 0.281 -1.276 1.494) 1.985 3.773 ( -1.286 -1.279 -0.659) 1.930 3.773 ( 1.286 -1.279 -0.659) 1.930 3.900 ( -0.761 -3.590 0.115) 3.671 3.900 ( 0.761 -3.590 0.115) 3.671 3.961 ( -0.745 -4.373 -2.647) 5.166 3.961 ( 0.745 -4.373 -2.647) 5.166 4.095 ( -0.719 -0.388 0.537) 0.978 4.095 ( 0.719 -0.388 0.537) 0.978 4.163 ( -2.125 -2.695 -0.166) 3.436 4.163 ( 2.125 -2.695 -0.166) 3.436 4.343 ( -1.604 -0.008 3.472) 3.824 4.343 ( 1.604 -0.008 3.472) 3.824 4.414 ( -2.391 -1.973 -2.080) 3.732 4.414 ( 2.391 -1.973 -2.080) 3.732 ======================= Grid point 80 (34/36) ======================= q-point: ( 0.00 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.268 ( 0.000 2.894 2.255) 3.668 1.305 ( 0.000 1.350 1.419) 1.959 1.319 ( 0.000 -1.927 -2.091) 2.843 1.330 ( 0.000 -1.199 -0.132) 1.206 1.340 ( 0.000 6.062 1.005) 6.144 1.350 ( 0.000 3.694 1.294) 3.914 1.397 ( 0.000 4.184 2.351) 4.799 1.457 ( 0.000 2.022 -1.784) 2.696 1.459 ( 0.000 0.470 -1.384) 1.461 1.474 ( 0.000 -3.485 -2.266) 4.157 1.504 ( 0.000 -1.781 2.609) 3.159 1.556 ( 0.000 -1.525 1.259) 1.977 1.565 ( 0.000 -0.555 -3.589) 3.632 1.568 ( 0.000 -0.337 -0.228) 0.407 1.625 ( 0.000 0.305 0.248) 0.393 1.632 ( 0.000 1.584 0.518) 1.666 1.682 ( 0.000 -1.908 -2.713) 3.317 1.684 ( 0.000 -1.325 -2.588) 2.907 1.830 ( 0.000 1.328 0.150) 1.336 1.833 ( 0.000 1.419 2.364) 2.757 1.847 ( 0.000 3.703 1.117) 3.868 1.864 ( 0.000 1.754 -0.058) 1.755 1.989 ( 0.000 7.724 0.161) 7.726 1.997 ( 0.000 9.627 -0.209) 9.630 2.010 ( 0.000 7.214 -0.017) 7.214 2.016 ( 0.000 5.356 -0.816) 5.418 2.075 ( 0.000 0.687 1.505) 1.654 2.090 ( 0.000 1.058 0.421) 1.139 2.169 ( 0.000 0.812 1.166) 1.421 2.192 ( 0.000 1.248 -0.971) 1.581 2.235 ( 0.000 -8.610 3.732) 9.385 2.266 ( 0.000 -10.860 1.836) 11.015 2.336 ( 0.000 -7.666 -3.202) 8.307 2.347 ( 0.000 -6.960 -2.828) 7.513 2.466 ( 0.000 -3.984 0.981) 4.103 2.473 ( 0.000 -2.999 -0.103) 3.000 2.489 ( 0.000 -2.876 -0.777) 2.979 2.503 ( 0.000 -4.222 -1.045) 4.349 2.609 ( 0.000 -1.472 0.127) 1.478 2.627 ( 0.000 -3.519 -1.551) 3.846 2.964 ( 0.000 8.111 3.658) 8.898 3.004 ( 0.000 0.254 0.291) 0.386 3.011 ( 0.000 1.154 0.477) 1.249 3.044 ( 0.000 7.451 -1.490) 7.598 3.094 ( 0.000 -0.098 1.725) 1.727 3.094 ( 0.000 10.253 1.546) 10.369 3.126 ( 0.000 5.460 -1.248) 5.601 3.129 ( 0.000 -0.524 -0.690) 0.866 3.255 ( 0.000 0.970 -1.356) 1.667 3.281 ( 0.000 4.086 -0.417) 4.107 3.281 ( 0.000 3.367 -0.970) 3.504 3.285 ( 0.000 -0.734 -1.845) 1.986 3.319 ( 0.000 -2.441 0.975) 2.629 3.360 ( 0.000 -2.527 -1.479) 2.928 3.402 ( 0.000 -2.093 2.111) 2.973 3.443 ( 0.000 -3.655 -0.747) 3.730 3.451 ( 0.000 2.138 -0.094) 2.140 3.456 ( 0.000 0.975 -0.358) 1.039 3.459 ( 0.000 0.584 0.385) 0.699 3.466 ( 0.000 -0.555 0.286) 0.625 3.533 ( 0.000 2.499 3.481) 4.285 3.545 ( 0.000 1.686 -0.311) 1.714 3.545 ( 0.000 1.552 -0.163) 1.560 3.549 ( 0.000 -0.140 1.144) 1.153 3.561 ( 0.000 -0.862 -0.170) 0.879 3.574 ( 0.000 0.121 0.265) 0.291 3.594 ( 0.000 -0.991 1.526) 1.819 3.635 ( 0.000 -2.662 -1.311) 2.967 3.715 ( 0.000 2.196 0.818) 2.343 3.734 ( 0.000 1.264 -1.662) 2.088 3.751 ( 0.000 1.521 1.819) 2.372 3.788 ( 0.000 -3.285 -1.223) 3.505 3.801 ( 0.000 -4.399 -2.371) 4.997 3.815 ( 0.000 -3.881 -3.108) 4.972 3.858 ( 0.000 -1.499 1.162) 1.897 3.872 ( 0.000 -2.839 -0.252) 2.850 4.029 ( 0.000 -0.019 0.893) 0.893 4.053 ( 0.000 -2.008 -1.694) 2.627 4.134 ( 0.000 -0.075 2.626) 2.627 4.166 ( 0.000 -2.934 0.005) 2.934 4.323 ( 0.000 0.410 0.363) 0.548 4.334 ( 0.000 -0.642 -0.567) 0.857 4.374 ( 0.000 0.055 0.971) 0.973 4.396 ( 0.000 -2.100 -0.809) 2.250 ======================= Grid point 81 (35/36) ======================= q-point: ( 0.25 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.269 ( -0.446 3.961 1.574) 4.285 1.284 ( -1.594 1.952 1.900) 3.156 1.304 ( -0.164 0.734 1.742) 1.897 1.317 ( -0.937 3.879 0.458) 4.017 1.341 ( -0.886 2.707 -0.521) 2.896 1.358 ( 0.514 1.723 0.758) 1.951 1.390 ( -0.145 0.341 0.408) 0.551 1.426 ( -2.192 -0.577 -0.660) 2.361 1.463 ( -0.911 -0.201 -0.378) 1.006 1.480 ( 0.158 -1.671 0.100) 1.681 1.490 ( -0.369 -0.430 -2.394) 2.460 1.534 ( -0.813 -1.110 -1.849) 2.305 1.587 ( 1.778 1.708 1.757) 3.027 1.608 ( 3.076 0.769 0.015) 3.171 1.625 ( -0.509 1.811 -1.673) 2.517 1.640 ( 1.314 0.215 -2.135) 2.516 1.674 ( 0.309 -1.546 -1.115) 1.931 1.694 ( 0.968 -2.649 -2.871) 4.024 1.826 ( -2.370 2.229 1.354) 3.524 1.838 ( -2.659 1.358 0.540) 3.034 1.858 ( 1.751 3.830 1.791) 4.577 1.877 ( 1.930 0.879 0.615) 2.208 1.902 ( -3.181 7.418 -0.194) 8.073 1.940 ( -1.277 7.936 -2.182) 8.329 2.030 ( -1.903 1.767 1.005) 2.785 2.056 ( -1.267 1.770 -0.288) 2.195 2.085 ( 1.420 -2.569 3.730) 4.747 2.120 ( 3.686 1.404 0.228) 3.951 2.155 ( -0.881 -2.639 1.780) 3.303 2.186 ( -0.574 -1.165 -0.963) 1.617 2.203 ( -0.809 0.225 1.344) 1.585 2.220 ( -2.021 -5.143 0.891) 5.597 2.413 ( 4.812 -3.895 -0.232) 6.195 2.445 ( 6.408 -4.987 -2.016) 8.366 2.495 ( 1.893 -3.580 -1.936) 4.489 2.503 ( 2.134 -2.765 -1.816) 3.936 2.528 ( 4.462 -3.965 0.027) 5.969 2.534 ( 3.264 -4.216 -0.582) 5.364 2.594 ( -0.828 -2.420 0.815) 2.684 2.611 ( -1.413 -3.929 -1.066) 4.309 2.945 ( -2.562 4.694 2.277) 5.813 2.964 ( -3.314 5.157 1.899) 6.417 2.998 ( -0.629 -0.661 1.288) 1.578 3.047 ( -1.409 3.152 -0.628) 3.510 3.073 ( -1.235 1.559 0.995) 2.224 3.085 ( -0.370 5.751 -2.059) 6.119 3.121 ( 0.723 6.304 0.497) 6.365 3.131 ( -1.125 2.024 -0.371) 2.345 3.230 ( -2.342 0.966 0.568) 2.596 3.252 ( -0.233 2.372 -1.983) 3.100 3.264 ( -2.172 4.175 -0.086) 4.707 3.286 ( -0.910 1.507 -2.137) 2.769 3.339 ( 1.809 -1.438 1.095) 2.557 3.377 ( 1.323 -0.998 -1.220) 2.058 3.403 ( 0.365 -3.074 0.124) 3.098 3.426 ( -0.122 -1.120 -1.332) 1.744 3.444 ( -0.768 1.230 1.635) 2.185 3.455 ( -0.794 1.363 0.861) 1.797 3.462 ( -0.349 0.349 0.291) 0.573 3.472 ( -0.279 0.218 -0.792) 0.868 3.528 ( 0.030 1.418 2.077) 2.515 3.534 ( -0.751 1.801 0.731) 2.084 3.544 ( -0.263 1.584 -0.008) 1.606 3.553 ( -0.270 0.185 0.264) 0.420 3.560 ( 0.737 -0.972 1.135) 1.666 3.583 ( 0.546 -1.744 0.255) 1.845 3.593 ( 0.016 -1.875 1.197) 2.225 3.619 ( -1.232 -3.091 -0.891) 3.444 3.719 ( 0.256 1.949 0.141) 1.971 3.727 ( -0.481 1.056 -1.286) 1.731 3.752 ( -0.338 0.082 0.194) 0.398 3.773 ( -0.351 -0.450 -1.662) 1.758 3.809 ( 0.813 -4.383 -0.286) 4.467 3.832 ( 1.147 -2.861 -1.327) 3.356 3.861 ( -0.012 -2.992 0.410) 3.020 3.875 ( 0.142 -3.159 -1.026) 3.324 4.052 ( 2.287 0.058 0.574) 2.358 4.067 ( 1.351 -1.214 -1.102) 2.125 4.125 ( -0.912 -0.329 2.004) 2.226 4.150 ( -1.658 -2.559 0.005) 3.049 4.332 ( 0.874 0.589 0.668) 1.247 4.348 ( 1.269 -0.879 -0.707) 1.698 4.368 ( -0.622 0.211 1.073) 1.258 4.391 ( -0.537 -2.045 -0.898) 2.298 ======================= Grid point 82 (36/36) ======================= q-point: (-0.50 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.261 ( -0.431 4.628 2.115) 5.106 1.261 ( 0.431 4.628 2.115) 5.106 1.317 ( -1.142 2.791 -0.447) 3.049 1.317 ( 1.142 2.791 -0.447) 3.049 1.334 ( -2.302 0.513 2.027) 3.110 1.334 ( 2.302 0.513 2.027) 3.110 1.396 ( -0.587 -1.341 0.883) 1.710 1.396 ( 0.587 -1.341 0.883) 1.710 1.465 ( -0.830 1.528 -1.276) 2.157 1.465 ( 0.830 1.528 -1.276) 2.157 1.512 ( -1.760 -1.657 -3.511) 4.262 1.512 ( 1.760 -1.657 -3.511) 4.262 1.603 ( -0.580 2.819 1.231) 3.130 1.603 ( 0.580 2.819 1.231) 3.130 1.654 ( -0.816 -1.497 -2.604) 3.113 1.654 ( 0.816 -1.497 -2.604) 3.113 1.729 ( -4.218 1.901 0.066) 4.627 1.729 ( 4.218 1.901 0.066) 4.627 1.757 ( -3.862 -1.484 -1.480) 4.394 1.757 ( 3.862 -1.484 -1.480) 4.394 1.878 ( -0.624 5.713 1.835) 6.033 1.878 ( 0.624 5.713 1.835) 6.033 1.924 ( -1.570 6.686 -1.526) 7.035 1.924 ( 1.570 6.686 -1.526) 7.035 2.019 ( -1.513 -2.777 1.913) 3.696 2.019 ( 1.513 -2.777 1.913) 3.696 2.117 ( -2.542 -9.290 3.739) 10.332 2.117 ( 2.542 -9.290 3.739) 10.332 2.180 ( -0.922 3.590 0.015) 3.707 2.180 ( 0.922 3.590 0.015) 3.707 2.198 ( -0.595 1.100 -0.363) 1.302 2.198 ( 0.595 1.100 -0.363) 1.302 2.483 ( -2.889 -0.752 -0.728) 3.072 2.483 ( 2.889 -0.752 -0.728) 3.072 2.518 ( -1.104 -2.767 -2.954) 4.196 2.518 ( 1.104 -2.767 -2.954) 4.196 2.587 ( -1.513 -4.532 -0.083) 4.779 2.587 ( 1.513 -4.532 -0.083) 4.779 2.596 ( -1.057 -4.445 -0.137) 4.571 2.596 ( 1.057 -4.445 -0.137) 4.571 2.915 ( -0.817 4.893 2.090) 5.383 2.915 ( 0.817 4.893 2.090) 5.383 2.997 ( -1.799 -3.231 1.329) 3.930 2.997 ( 1.799 -3.231 1.329) 3.930 3.087 ( -1.738 5.957 -0.836) 6.261 3.087 ( 1.738 5.957 -0.836) 6.261 3.114 ( -0.779 3.571 -1.007) 3.791 3.114 ( 0.779 3.571 -1.007) 3.791 3.223 ( -1.511 4.027 1.028) 4.422 3.223 ( 1.511 4.027 1.028) 4.422 3.261 ( -1.204 1.995 -2.315) 3.284 3.261 ( 1.204 1.995 -2.315) 3.284 3.377 ( -1.792 -0.434 0.732) 1.983 3.377 ( 1.792 -0.434 0.732) 1.983 3.425 ( -1.681 -2.141 0.048) 2.722 3.425 ( 1.681 -2.141 0.048) 2.722 3.441 ( -1.411 0.711 0.025) 1.580 3.441 ( 1.411 0.711 0.025) 1.580 3.449 ( -1.322 1.273 -0.497) 1.902 3.449 ( 1.322 1.273 -0.497) 1.902 3.530 ( -0.244 1.663 0.870) 1.893 3.530 ( 0.244 1.663 0.870) 1.893 3.544 ( -0.499 0.712 0.480) 0.993 3.544 ( 0.499 0.712 0.480) 0.993 3.578 ( -0.880 -1.766 1.224) 2.322 3.578 ( 0.880 -1.766 1.224) 2.322 3.601 ( -0.806 -3.258 0.008) 3.357 3.601 ( 0.806 -3.258 0.008) 3.357 3.721 ( -0.199 1.381 -0.175) 1.406 3.721 ( 0.199 1.381 -0.175) 1.406 3.759 ( -0.958 -0.458 -1.745) 2.043 3.759 ( 0.958 -0.458 -1.745) 2.043 3.832 ( -1.183 -1.998 0.869) 2.479 3.832 ( 1.183 -1.998 0.869) 2.479 3.868 ( -0.757 -4.115 -1.333) 4.392 3.868 ( 0.757 -4.115 -1.333) 4.392 4.089 ( -0.277 0.316 0.040) 0.422 4.089 ( 0.277 0.316 0.040) 0.422 4.114 ( -1.222 -1.993 0.551) 2.401 4.114 ( 1.222 -1.993 0.551) 2.401 4.350 ( -0.996 0.704 0.918) 1.526 4.350 ( 0.996 0.704 0.918) 1.526 4.375 ( -1.214 -1.679 -0.783) 2.214 4.375 ( 1.214 -1.679 -0.783) 2.214 =================== 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 3/11088 10.0 132.704 206.011 152.235 0.000 0.000 -0.000 3/11088 20.0 20.954 50.983 30.193 0.000 0.000 -0.000 3/11088 30.0 8.482 22.864 12.406 0.000 0.000 -0.000 3/11088 40.0 5.044 14.045 7.228 0.000 0.000 -0.000 3/11088 50.0 3.588 10.133 5.026 0.000 0.000 -0.000 3/11088 60.0 2.804 7.981 3.857 0.000 0.000 -0.000 3/11088 70.0 2.316 6.620 3.139 0.000 0.000 -0.000 3/11088 80.0 1.980 5.677 2.656 0.000 0.000 -0.000 3/11088 90.0 1.734 4.982 2.306 0.000 0.000 -0.000 3/11088 100.0 1.545 4.446 2.042 0.000 0.000 -0.000 3/11088 110.0 1.395 4.018 1.834 0.000 0.000 -0.000 3/11088 120.0 1.273 3.668 1.666 0.000 0.000 -0.000 3/11088 130.0 1.171 3.376 1.527 0.000 0.000 -0.000 3/11088 140.0 1.084 3.128 1.411 0.000 0.000 -0.000 3/11088 150.0 1.010 2.915 1.311 0.000 0.000 -0.000 3/11088 160.0 0.945 2.730 1.225 0.000 0.000 -0.000 3/11088 170.0 0.888 2.567 1.150 0.000 0.000 -0.000 3/11088 180.0 0.838 2.423 1.083 0.000 0.000 -0.000 3/11088 190.0 0.794 2.294 1.024 0.000 0.000 -0.000 3/11088 200.0 0.753 2.179 0.971 0.000 0.000 -0.000 3/11088 210.0 0.717 2.074 0.924 0.000 0.000 -0.000 3/11088 220.0 0.684 1.979 0.881 0.000 0.000 -0.000 3/11088 230.0 0.654 1.893 0.842 0.000 0.000 -0.000 3/11088 240.0 0.627 1.814 0.806 0.000 0.000 -0.000 3/11088 250.0 0.602 1.741 0.773 0.000 0.000 -0.000 3/11088 260.0 0.579 1.674 0.743 0.000 0.000 -0.000 3/11088 270.0 0.557 1.612 0.715 0.000 0.000 -0.000 3/11088 280.0 0.537 1.555 0.689 0.000 0.000 -0.000 3/11088 290.0 0.519 1.501 0.665 0.000 0.000 -0.000 3/11088 300.0 0.501 1.451 0.643 0.000 0.000 -0.000 3/11088 310.0 0.485 1.404 0.622 0.000 0.000 -0.000 3/11088 320.0 0.470 1.361 0.602 0.000 0.000 -0.000 3/11088 330.0 0.456 1.319 0.584 0.000 0.000 -0.000 3/11088 340.0 0.442 1.281 0.566 0.000 0.000 -0.000 3/11088 350.0 0.430 1.244 0.550 0.000 0.000 -0.000 3/11088 360.0 0.418 1.210 0.535 0.000 0.000 -0.000 3/11088 370.0 0.406 1.177 0.520 0.000 0.000 -0.000 3/11088 380.0 0.396 1.146 0.506 0.000 0.000 -0.000 3/11088 390.0 0.386 1.117 0.493 0.000 0.000 -0.000 3/11088 400.0 0.376 1.089 0.481 0.000 0.000 -0.000 3/11088 410.0 0.367 1.062 0.469 0.000 0.000 -0.000 3/11088 420.0 0.358 1.037 0.458 0.000 0.000 -0.000 3/11088 430.0 0.350 1.013 0.447 0.000 0.000 -0.000 3/11088 440.0 0.342 0.990 0.437 0.000 0.000 -0.000 3/11088 450.0 0.334 0.968 0.427 0.000 0.000 -0.000 3/11088 460.0 0.327 0.947 0.418 0.000 0.000 -0.000 3/11088 470.0 0.320 0.927 0.409 0.000 0.000 -0.000 3/11088 480.0 0.313 0.908 0.401 0.000 0.000 -0.000 3/11088 490.0 0.307 0.889 0.392 0.000 0.000 -0.000 3/11088 500.0 0.301 0.872 0.385 0.000 0.000 -0.000 3/11088 510.0 0.295 0.855 0.377 0.000 0.000 -0.000 3/11088 520.0 0.289 0.838 0.370 0.000 0.000 -0.000 3/11088 530.0 0.284 0.823 0.363 0.000 0.000 -0.000 3/11088 540.0 0.279 0.807 0.356 0.000 0.000 -0.000 3/11088 550.0 0.274 0.793 0.350 0.000 0.000 -0.000 3/11088 560.0 0.269 0.779 0.343 0.000 0.000 -0.000 3/11088 570.0 0.264 0.765 0.337 0.000 0.000 -0.000 3/11088 580.0 0.259 0.752 0.331 0.000 0.000 -0.000 3/11088 590.0 0.255 0.739 0.326 0.000 0.000 -0.000 3/11088 600.0 0.251 0.727 0.320 0.000 0.000 -0.000 3/11088 610.0 0.247 0.715 0.315 0.000 0.000 -0.000 3/11088 620.0 0.243 0.703 0.310 0.000 0.000 -0.000 3/11088 630.0 0.239 0.692 0.305 0.000 0.000 -0.000 3/11088 640.0 0.235 0.682 0.300 0.000 0.000 -0.000 3/11088 650.0 0.232 0.671 0.296 0.000 0.000 -0.000 3/11088 660.0 0.228 0.661 0.291 0.000 0.000 -0.000 3/11088 670.0 0.225 0.651 0.287 0.000 0.000 -0.000 3/11088 680.0 0.221 0.642 0.283 0.000 0.000 -0.000 3/11088 690.0 0.218 0.632 0.279 0.000 0.000 -0.000 3/11088 700.0 0.215 0.623 0.275 0.000 0.000 -0.000 3/11088 710.0 0.212 0.615 0.271 0.000 0.000 -0.000 3/11088 720.0 0.209 0.606 0.267 0.000 0.000 -0.000 3/11088 730.0 0.206 0.598 0.263 0.000 0.000 -0.000 3/11088 740.0 0.203 0.590 0.260 0.000 0.000 -0.000 3/11088 750.0 0.201 0.582 0.256 0.000 0.000 -0.000 3/11088 760.0 0.198 0.574 0.253 0.000 0.000 -0.000 3/11088 770.0 0.196 0.567 0.250 0.000 0.000 -0.000 3/11088 780.0 0.193 0.560 0.246 0.000 0.000 -0.000 3/11088 790.0 0.191 0.552 0.243 0.000 0.000 -0.000 3/11088 800.0 0.188 0.546 0.240 0.000 0.000 -0.000 3/11088 810.0 0.186 0.539 0.237 0.000 0.000 -0.000 3/11088 820.0 0.184 0.532 0.234 0.000 0.000 -0.000 3/11088 830.0 0.181 0.526 0.232 0.000 0.000 -0.000 3/11088 840.0 0.179 0.520 0.229 0.000 0.000 -0.000 3/11088 850.0 0.177 0.514 0.226 0.000 0.000 -0.000 3/11088 860.0 0.175 0.508 0.223 0.000 0.000 -0.000 3/11088 870.0 0.173 0.502 0.221 0.000 0.000 -0.000 3/11088 880.0 0.171 0.496 0.218 0.000 0.000 -0.000 3/11088 890.0 0.169 0.491 0.216 0.000 0.000 -0.000 3/11088 900.0 0.167 0.485 0.214 0.000 0.000 -0.000 3/11088 910.0 0.166 0.480 0.211 0.000 0.000 -0.000 3/11088 920.0 0.164 0.475 0.209 0.000 0.000 -0.000 3/11088 930.0 0.162 0.469 0.207 0.000 0.000 -0.000 3/11088 940.0 0.160 0.464 0.204 0.000 0.000 -0.000 3/11088 950.0 0.159 0.460 0.202 0.000 0.000 -0.000 3/11088 960.0 0.157 0.455 0.200 0.000 0.000 -0.000 3/11088 970.0 0.155 0.450 0.198 0.000 0.000 -0.000 3/11088 980.0 0.154 0.446 0.196 0.000 0.000 -0.000 3/11088 990.0 0.152 0.441 0.194 0.000 0.000 -0.000 3/11088 1000.0 0.151 0.437 0.192 0.000 0.000 -0.000 3/11088 Thermal conductivity related properties were written into "kappa-m4113.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 03:04:20]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|