----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 03:32:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.781561440000003 0.000000000000000 0.000000000000000 b 0.000000000000000 11.429529960000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.362077260000001 Atomic positions (fractional): *1 Se 0.63666473448365 0.06803085364820 0.47270842277761 78.960 2 Se 0.13666473448364 0.43196914635180 0.02729157722239 78.960 3 Se 0.86333526551635 0.93196914635180 0.97270842277761 78.960 4 Se 0.36333526551635 0.56803085364820 0.52729157722239 78.960 5 Se 0.36333526551635 0.93196914635180 0.52729157722239 78.960 6 Se 0.86333526551635 0.56803085364820 0.97270842277761 78.960 7 Se 0.13666473448364 0.06803085364820 0.02729157722239 78.960 8 Se 0.63666473448365 0.43196914635180 0.47270842277761 78.960 *9 Se 0.00654663196503 0.75000000000000 0.59843968762002 78.960 10 Se 0.50654663196503 0.75000000000000 0.90156031237998 78.960 11 Se 0.49345336803497 0.25000000000000 0.09843968762002 78.960 12 Se 0.99345336803497 0.25000000000000 0.40156031237998 78.960 *13 Se 0.17535817006079 0.75000000000000 0.24245898592770 78.960 14 Se 0.82464182993921 0.25000000000000 0.75754101407230 78.960 15 Se 0.32464182993921 0.25000000000000 0.74245898592770 78.960 16 Se 0.67535817006079 0.75000000000000 0.25754101407230 78.960 *17 Rb 0.93074613669120 0.95525041090113 0.30627480993507 85.468 18 Rb 0.43074613669120 0.95525041090113 0.19372519006493 85.468 19 Rb 0.56925386330880 0.45525041090113 0.80627480993507 85.468 20 Rb 0.06925386330880 0.04474958909887 0.69372519006493 85.468 *21 Rb 0.14445804830163 0.75000000000000 0.91873188252260 85.468 22 Rb 0.64445804830163 0.75000000000000 0.58126811747740 85.468 23 Rb 0.35554195169837 0.25000000000000 0.41873188252260 85.468 24 Rb 0.85554195169837 0.25000000000000 0.08126811747740 85.468 25 Rb 0.06925386330880 0.45525041090113 0.69372519006493 85.468 26 Rb 0.43074613669120 0.54474958909887 0.19372519006493 85.468 27 Rb 0.56925386330880 0.04474958909887 0.80627480993507 85.468 28 Rb 0.93074613669120 0.54474958909887 0.30627480993507 85.468 *29 Sb 0.77046330241877 0.25000000000000 0.52233760851706 121.760 30 Sb 0.27046330241877 0.25000000000000 0.97766239148294 121.760 31 Sb 0.72953669758123 0.75000000000000 0.02233760851706 121.760 32 Sb 0.22953669758123 0.75000000000000 0.47766239148294 121.760 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.781561440000003 0.000000000000000 0.000000000000000 b 0.000000000000000 11.429529960000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.362077260000001 Atomic positions (fractional): *1 Se 0.63666473448365 0.06803085364820 0.47270842277761 78.960 > 1 2 Se 0.13666473448364 0.43196914635180 0.02729157722239 78.960 > 2 3 Se 0.86333526551635 0.93196914635180 0.97270842277761 78.960 > 3 4 Se 0.36333526551635 0.56803085364820 0.52729157722239 78.960 > 4 5 Se 0.36333526551635 0.93196914635180 0.52729157722239 78.960 > 5 6 Se 0.86333526551635 0.56803085364820 0.97270842277761 78.960 > 6 7 Se 0.13666473448364 0.06803085364820 0.02729157722239 78.960 > 7 8 Se 0.63666473448365 0.43196914635180 0.47270842277761 78.960 > 8 *9 Se 0.00654663196503 0.75000000000000 0.59843968762002 78.960 > 9 10 Se 0.50654663196503 0.75000000000000 0.90156031237998 78.960 > 10 11 Se 0.49345336803497 0.25000000000000 0.09843968762002 78.960 > 11 12 Se 0.99345336803497 0.25000000000000 0.40156031237998 78.960 > 12 *13 Se 0.17535817006079 0.75000000000000 0.24245898592770 78.960 > 13 14 Se 0.82464182993921 0.25000000000000 0.75754101407230 78.960 > 14 15 Se 0.32464182993921 0.25000000000000 0.74245898592770 78.960 > 15 16 Se 0.67535817006079 0.75000000000000 0.25754101407230 78.960 > 16 *17 Rb 0.93074613669120 0.95525041090113 0.30627480993507 85.468 > 17 18 Rb 0.43074613669120 0.95525041090113 0.19372519006493 85.468 > 18 19 Rb 0.56925386330880 0.45525041090113 0.80627480993507 85.468 > 19 20 Rb 0.06925386330880 0.04474958909887 0.69372519006493 85.468 > 20 *21 Rb 0.14445804830163 0.75000000000000 0.91873188252260 85.468 > 21 22 Rb 0.64445804830163 0.75000000000000 0.58126811747740 85.468 > 22 23 Rb 0.35554195169837 0.25000000000000 0.41873188252260 85.468 > 23 24 Rb 0.85554195169837 0.25000000000000 0.08126811747740 85.468 > 24 25 Rb 0.06925386330880 0.45525041090113 0.69372519006493 85.468 > 25 26 Rb 0.43074613669120 0.54474958909887 0.19372519006493 85.468 > 26 27 Rb 0.56925386330880 0.04474958909887 0.80627480993507 85.468 > 27 28 Rb 0.93074613669120 0.54474958909887 0.30627480993507 85.468 > 28 *29 Sb 0.77046330241877 0.25000000000000 0.52233760851706 121.760 > 29 30 Sb 0.27046330241877 0.25000000000000 0.97766239148294 121.760 > 30 31 Sb 0.72953669758123 0.75000000000000 0.02233760851706 121.760 > 31 32 Sb 0.22953669758123 0.75000000000000 0.47766239148294 121.760 > 32 -------------------------------- super cell -------------------------------- Lattice vectors: a 19.563122880000005 0.000000000000000 0.000000000000000 b 0.000000000000000 11.429529960000000 0.000000000000000 c 0.000000000000000 0.000000000000000 20.724154520000003 Atomic positions (fractional): *1 Se 0.31833236724182 0.06803085364820 0.23635421138880 78.960 > 1 2 Se 0.81833236724182 0.06803085364820 0.23635421138880 78.960 > 1 3 Se 0.31833236724182 0.06803085364820 0.73635421138880 78.960 > 1 4 Se 0.81833236724182 0.06803085364820 0.73635421138880 78.960 > 1 5 Se 0.06833236724182 0.43196914635180 0.01364578861120 78.960 > 2 6 Se 0.56833236724182 0.43196914635180 0.01364578861120 78.960 > 2 7 Se 0.06833236724182 0.43196914635180 0.51364578861120 78.960 > 2 8 Se 0.56833236724182 0.43196914635180 0.51364578861120 78.960 > 2 9 Se 0.43166763275818 0.93196914635180 0.48635421138880 78.960 > 3 10 Se 0.93166763275818 0.93196914635180 0.48635421138880 78.960 > 3 11 Se 0.43166763275818 0.93196914635180 0.98635421138880 78.960 > 3 12 Se 0.93166763275818 0.93196914635180 0.98635421138880 78.960 > 3 13 Se 0.18166763275818 0.56803085364820 0.26364578861120 78.960 > 4 14 Se 0.68166763275818 0.56803085364820 0.26364578861120 78.960 > 4 15 Se 0.18166763275818 0.56803085364820 0.76364578861120 78.960 > 4 16 Se 0.68166763275818 0.56803085364820 0.76364578861120 78.960 > 4 17 Se 0.18166763275818 0.93196914635180 0.26364578861120 78.960 > 5 18 Se 0.68166763275818 0.93196914635180 0.26364578861120 78.960 > 5 19 Se 0.18166763275818 0.93196914635180 0.76364578861120 78.960 > 5 20 Se 0.68166763275818 0.93196914635180 0.76364578861120 78.960 > 5 21 Se 0.43166763275818 0.56803085364820 0.48635421138880 78.960 > 6 22 Se 0.93166763275818 0.56803085364820 0.48635421138880 78.960 > 6 23 Se 0.43166763275818 0.56803085364820 0.98635421138880 78.960 > 6 24 Se 0.93166763275818 0.56803085364820 0.98635421138880 78.960 > 6 25 Se 0.06833236724182 0.06803085364820 0.01364578861120 78.960 > 7 26 Se 0.56833236724182 0.06803085364820 0.01364578861120 78.960 > 7 27 Se 0.06833236724182 0.06803085364820 0.51364578861120 78.960 > 7 28 Se 0.56833236724182 0.06803085364820 0.51364578861120 78.960 > 7 29 Se 0.31833236724182 0.43196914635180 0.23635421138880 78.960 > 8 30 Se 0.81833236724182 0.43196914635180 0.23635421138880 78.960 > 8 31 Se 0.31833236724182 0.43196914635180 0.73635421138880 78.960 > 8 32 Se 0.81833236724182 0.43196914635180 0.73635421138880 78.960 > 8 *33 Se 0.00327331598252 0.75000000000000 0.29921984381001 78.960 > 9 34 Se 0.50327331598252 0.75000000000000 0.29921984381001 78.960 > 9 35 Se 0.00327331598252 0.75000000000000 0.79921984381001 78.960 > 9 36 Se 0.50327331598252 0.75000000000000 0.79921984381001 78.960 > 9 37 Se 0.25327331598252 0.75000000000000 0.45078015618999 78.960 > 10 38 Se 0.75327331598252 0.75000000000000 0.45078015618999 78.960 > 10 39 Se 0.25327331598252 0.75000000000000 0.95078015618999 78.960 > 10 40 Se 0.75327331598252 0.75000000000000 0.95078015618999 78.960 > 10 41 Se 0.24672668401748 0.25000000000000 0.04921984381001 78.960 > 11 42 Se 0.74672668401748 0.25000000000000 0.04921984381001 78.960 > 11 43 Se 0.24672668401748 0.25000000000000 0.54921984381001 78.960 > 11 44 Se 0.74672668401748 0.25000000000000 0.54921984381001 78.960 > 11 45 Se 0.49672668401748 0.25000000000000 0.20078015618999 78.960 > 12 46 Se 0.99672668401748 0.25000000000000 0.20078015618999 78.960 > 12 47 Se 0.49672668401748 0.25000000000000 0.70078015618999 78.960 > 12 48 Se 0.99672668401748 0.25000000000000 0.70078015618999 78.960 > 12 *49 Se 0.08767908503039 0.75000000000000 0.12122949296385 78.960 > 13 50 Se 0.58767908503040 0.75000000000000 0.12122949296385 78.960 > 13 51 Se 0.08767908503039 0.75000000000000 0.62122949296385 78.960 > 13 52 Se 0.58767908503040 0.75000000000000 0.62122949296385 78.960 > 13 53 Se 0.41232091496960 0.25000000000000 0.37877050703615 78.960 > 14 54 Se 0.91232091496960 0.25000000000000 0.37877050703615 78.960 > 14 55 Se 0.41232091496960 0.25000000000000 0.87877050703615 78.960 > 14 56 Se 0.91232091496960 0.25000000000000 0.87877050703615 78.960 > 14 57 Se 0.16232091496960 0.25000000000000 0.37122949296385 78.960 > 15 58 Se 0.66232091496960 0.25000000000000 0.37122949296385 78.960 > 15 59 Se 0.16232091496960 0.25000000000000 0.87122949296385 78.960 > 15 60 Se 0.66232091496960 0.25000000000000 0.87122949296385 78.960 > 15 61 Se 0.33767908503040 0.75000000000000 0.12877050703615 78.960 > 16 62 Se 0.83767908503040 0.75000000000000 0.12877050703615 78.960 > 16 63 Se 0.33767908503040 0.75000000000000 0.62877050703615 78.960 > 16 64 Se 0.83767908503040 0.75000000000000 0.62877050703615 78.960 > 16 *65 Rb 0.46537306834560 0.95525041090113 0.15313740496754 85.468 > 17 66 Rb 0.96537306834560 0.95525041090113 0.15313740496754 85.468 > 17 67 Rb 0.46537306834560 0.95525041090113 0.65313740496754 85.468 > 17 68 Rb 0.96537306834560 0.95525041090113 0.65313740496754 85.468 > 17 69 Rb 0.21537306834560 0.95525041090113 0.09686259503246 85.468 > 18 70 Rb 0.71537306834560 0.95525041090113 0.09686259503246 85.468 > 18 71 Rb 0.21537306834560 0.95525041090113 0.59686259503246 85.468 > 18 72 Rb 0.71537306834560 0.95525041090113 0.59686259503246 85.468 > 18 73 Rb 0.28462693165440 0.45525041090113 0.40313740496753 85.468 > 19 74 Rb 0.78462693165440 0.45525041090113 0.40313740496753 85.468 > 19 75 Rb 0.28462693165440 0.45525041090113 0.90313740496753 85.468 > 19 76 Rb 0.78462693165440 0.45525041090113 0.90313740496753 85.468 > 19 77 Rb 0.03462693165440 0.04474958909887 0.34686259503247 85.468 > 20 78 Rb 0.53462693165440 0.04474958909887 0.34686259503247 85.468 > 20 79 Rb 0.03462693165440 0.04474958909887 0.84686259503247 85.468 > 20 80 Rb 0.53462693165440 0.04474958909887 0.84686259503247 85.468 > 20 *81 Rb 0.07222902415081 0.75000000000000 0.45936594126130 85.468 > 21 82 Rb 0.57222902415081 0.75000000000000 0.45936594126130 85.468 > 21 83 Rb 0.07222902415081 0.75000000000000 0.95936594126130 85.468 > 21 84 Rb 0.57222902415081 0.75000000000000 0.95936594126130 85.468 > 21 85 Rb 0.32222902415081 0.75000000000000 0.29063405873870 85.468 > 22 86 Rb 0.82222902415081 0.75000000000000 0.29063405873870 85.468 > 22 87 Rb 0.32222902415081 0.75000000000000 0.79063405873870 85.468 > 22 88 Rb 0.82222902415081 0.75000000000000 0.79063405873870 85.468 > 22 89 Rb 0.17777097584919 0.25000000000000 0.20936594126130 85.468 > 23 90 Rb 0.67777097584919 0.25000000000000 0.20936594126130 85.468 > 23 91 Rb 0.17777097584919 0.25000000000000 0.70936594126130 85.468 > 23 92 Rb 0.67777097584919 0.25000000000000 0.70936594126130 85.468 > 23 93 Rb 0.42777097584919 0.25000000000000 0.04063405873870 85.468 > 24 94 Rb 0.92777097584919 0.25000000000000 0.04063405873870 85.468 > 24 95 Rb 0.42777097584919 0.25000000000000 0.54063405873870 85.468 > 24 96 Rb 0.92777097584919 0.25000000000000 0.54063405873870 85.468 > 24 97 Rb 0.03462693165440 0.45525041090113 0.34686259503247 85.468 > 25 98 Rb 0.53462693165440 0.45525041090113 0.34686259503247 85.468 > 25 99 Rb 0.03462693165440 0.45525041090113 0.84686259503247 85.468 > 25 100 Rb 0.53462693165440 0.45525041090113 0.84686259503247 85.468 > 25 101 Rb 0.21537306834560 0.54474958909887 0.09686259503246 85.468 > 26 102 Rb 0.71537306834560 0.54474958909887 0.09686259503246 85.468 > 26 103 Rb 0.21537306834560 0.54474958909887 0.59686259503246 85.468 > 26 104 Rb 0.71537306834560 0.54474958909887 0.59686259503246 85.468 > 26 105 Rb 0.28462693165440 0.04474958909887 0.40313740496753 85.468 > 27 106 Rb 0.78462693165440 0.04474958909887 0.40313740496753 85.468 > 27 107 Rb 0.28462693165440 0.04474958909887 0.90313740496753 85.468 > 27 108 Rb 0.78462693165440 0.04474958909887 0.90313740496753 85.468 > 27 109 Rb 0.46537306834560 0.54474958909887 0.15313740496754 85.468 > 28 110 Rb 0.96537306834560 0.54474958909887 0.15313740496754 85.468 > 28 111 Rb 0.46537306834560 0.54474958909887 0.65313740496754 85.468 > 28 112 Rb 0.96537306834560 0.54474958909887 0.65313740496754 85.468 > 28 *113 Sb 0.38523165120939 0.25000000000000 0.26116880425853 121.760 > 29 114 Sb 0.88523165120938 0.25000000000000 0.26116880425853 121.760 > 29 115 Sb 0.38523165120939 0.25000000000000 0.76116880425853 121.760 > 29 116 Sb 0.88523165120938 0.25000000000000 0.76116880425853 121.760 > 29 117 Sb 0.13523165120938 0.25000000000000 0.48883119574147 121.760 > 30 118 Sb 0.63523165120938 0.25000000000000 0.48883119574147 121.760 > 30 119 Sb 0.13523165120938 0.25000000000000 0.98883119574147 121.760 > 30 120 Sb 0.63523165120938 0.25000000000000 0.98883119574147 121.760 > 30 121 Sb 0.36476834879061 0.75000000000000 0.01116880425853 121.760 > 31 122 Sb 0.86476834879062 0.75000000000000 0.01116880425853 121.760 > 31 123 Sb 0.36476834879061 0.75000000000000 0.51116880425853 121.760 > 31 124 Sb 0.86476834879062 0.75000000000000 0.51116880425853 121.760 > 31 125 Sb 0.11476834879061 0.75000000000000 0.23883119574147 121.760 > 32 126 Sb 0.61476834879062 0.75000000000000 0.23883119574147 121.760 > 32 127 Sb 0.11476834879061 0.75000000000000 0.73883119574147 121.760 > 32 128 Sb 0.61476834879062 0.75000000000000 0.73883119574147 121.760 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.4343889 0.0000000 0.0000000 0.0000000 5.8814536 0.0000000 0.0000000 0.0000000 4.3484912 -------------------------- Born effective charges -------------------------- 1 Se -0.9993382 0.1955868 -0.4442524 -0.0011843 -2.0887896 -0.3032568 -0.2048437 -0.2288089 -1.2308984 2 Se -0.9993382 -0.1955868 0.4442524 0.0011843 -2.0887896 -0.3032568 0.2048437 -0.2288089 -1.2308984 3 Se -0.9993382 0.1955868 0.4442524 -0.0011843 -2.0887896 0.3032568 0.2048437 0.2288089 -1.2308984 4 Se -0.9993382 -0.1955868 -0.4442524 0.0011843 -2.0887896 0.3032568 -0.2048437 0.2288089 -1.2308984 5 Se -0.9993382 0.1955868 -0.4442524 -0.0011843 -2.0887896 -0.3032568 -0.2048437 -0.2288089 -1.2308984 6 Se -0.9993382 -0.1955868 0.4442524 0.0011843 -2.0887896 -0.3032568 0.2048437 -0.2288089 -1.2308984 7 Se -0.9993382 0.1955868 0.4442524 -0.0011843 -2.0887896 0.3032568 0.2048437 0.2288089 -1.2308984 8 Se -0.9993382 -0.1955868 -0.4442524 0.0011843 -2.0887896 0.3032568 -0.2048437 0.2288089 -1.2308984 9 Se -2.8547897 0.0000000 0.6069253 0.0000000 -1.6728732 0.0000000 0.4167023 0.0000000 -1.4637771 10 Se -2.8547897 0.0000000 -0.6069253 0.0000000 -1.6728732 0.0000000 -0.4167023 0.0000000 -1.4637771 11 Se -2.8547897 0.0000000 -0.6069253 0.0000000 -1.6728732 0.0000000 -0.4167023 0.0000000 -1.4637771 12 Se -2.8547897 0.0000000 0.6069253 0.0000000 -1.6728732 0.0000000 0.4167023 0.0000000 -1.4637771 13 Se -1.2128956 0.0000000 -0.6966730 0.0000000 -1.2829178 0.0000000 -0.1873043 0.0000000 -2.4537937 14 Se -1.2128956 0.0000000 -0.6966730 0.0000000 -1.2829178 0.0000000 -0.1873043 0.0000000 -2.4537937 15 Se -1.2128956 0.0000000 0.6966730 0.0000000 -1.2829178 0.0000000 0.1873043 0.0000000 -2.4537937 16 Se -1.2128956 0.0000000 0.6966730 0.0000000 -1.2829178 0.0000000 0.1873043 0.0000000 -2.4537937 17 Rb 1.1530909 -0.5326989 -0.0588883 -0.0073422 1.2399787 0.0465099 0.0848607 0.1309675 1.1477747 18 Rb 1.1530909 -0.5326989 0.0588883 -0.0073422 1.2399787 -0.0465099 -0.0848607 -0.1309675 1.1477747 19 Rb 1.1530909 0.5326989 0.0588883 0.0073422 1.2399787 0.0465099 -0.0848607 0.1309675 1.1477747 20 Rb 1.1530909 -0.5326989 -0.0588883 -0.0073422 1.2399787 0.0465099 0.0848607 0.1309675 1.1477747 21 Rb 1.3846016 0.0000000 -0.0899459 0.0000000 1.2816402 0.0000000 0.1146148 0.0000000 1.4548936 22 Rb 1.3846016 0.0000000 0.0899459 0.0000000 1.2816402 0.0000000 -0.1146148 0.0000000 1.4548936 23 Rb 1.3846016 0.0000000 0.0899459 0.0000000 1.2816402 0.0000000 -0.1146148 0.0000000 1.4548936 24 Rb 1.3846016 0.0000000 -0.0899459 0.0000000 1.2816402 0.0000000 0.1146148 0.0000000 1.4548936 25 Rb 1.1530909 0.5326989 -0.0588883 0.0073422 1.2399787 -0.0465099 0.0848607 -0.1309675 1.1477747 26 Rb 1.1530909 0.5326989 0.0588883 0.0073422 1.2399787 0.0465099 -0.0848607 0.1309675 1.1477747 27 Rb 1.1530909 -0.5326989 0.0588883 -0.0073422 1.2399787 -0.0465099 -0.0848607 -0.1309675 1.1477747 28 Rb 1.1530909 0.5326989 -0.0588883 0.0073422 1.2399787 -0.0465099 0.0848607 -0.1309675 1.1477747 29 Sb 2.3755783 0.0000000 0.6046765 0.0000000 3.3717726 0.0000000 0.1220700 0.0000000 2.6289247 30 Sb 2.3755783 0.0000000 -0.6046765 0.0000000 3.3717726 0.0000000 -0.1220700 0.0000000 2.6289247 31 Sb 2.3755783 0.0000000 -0.6046765 0.0000000 3.3717726 0.0000000 -0.1220700 0.0000000 2.6289247 32 Sb 2.3755783 0.0000000 0.6046765 0.0000000 3.3717726 0.0000000 0.1220700 0.0000000 2.6289247 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 384/384 Permutation basis: 18816/18816 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2464 Number of blocks in projector: 2464 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 640 Use submatrix version of eigh solver. (1) Block: 500 / 640 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 640 / 640 (1) 131 eigenvectors found. (1) Complementary block size: 21 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 352 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 352 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 352 Use standard eigh solver. Tree of FC basis block matrices: - (2464, 2426), data: False |-- (352, 346), data: True |-- (352, 346), data: True |-- (352, 346), data: True |-- (384, 380), data: True |-- (384, 380), data: True |-- (640, 628), data: False |-- (640, 9), data: (640, 21) @ (21, 9) |-- (140, 131), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 480 - Time: 0.783 Solver_block: 200 / 480 - Time: 0.690 Solver_block: 300 / 480 - Time: 0.774 Solver_block: 400 / 480 - Time: 0.702 Solver_block: 480 / 480 - Time: 0.606 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.870 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 384/384 Permutation basis: 18816/18816 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2464 Number of blocks in projector: 2464 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 640 Use submatrix version of eigh solver. (1) Block: 500 / 640 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 640 / 640 (1) 131 eigenvectors found. (1) Complementary block size: 21 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 352 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 352 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 352 Use standard eigh solver. Tree of FC basis block matrices: - (2464, 2426), data: False |-- (352, 346), data: True |-- (352, 346), data: True |-- (352, 346), data: True |-- (384, 380), data: True |-- (384, 380), data: True |-- (640, 628), data: False |-- (640, 9), data: (640, 21) @ (21, 9) |-- (140, 131), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) 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 03:32:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:32:36]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.781561440000003 0.000000000000000 0.000000000000000 b 0.000000000000000 11.429529960000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.362077260000001 Atomic positions (fractional): 1 Se 0.63666473448365 0.06803085364820 0.47270842277761 78.960 2 Se 0.13666473448364 0.43196914635180 0.02729157722239 78.960 3 Se 0.86333526551635 0.93196914635180 0.97270842277761 78.960 4 Se 0.36333526551635 0.56803085364820 0.52729157722239 78.960 5 Se 0.36333526551635 0.93196914635180 0.52729157722239 78.960 6 Se 0.86333526551635 0.56803085364820 0.97270842277761 78.960 7 Se 0.13666473448364 0.06803085364820 0.02729157722239 78.960 8 Se 0.63666473448365 0.43196914635180 0.47270842277761 78.960 9 Se 0.00654663196503 0.75000000000000 0.59843968762002 78.960 10 Se 0.50654663196503 0.75000000000000 0.90156031237998 78.960 11 Se 0.49345336803497 0.25000000000000 0.09843968762002 78.960 12 Se 0.99345336803497 0.25000000000000 0.40156031237998 78.960 13 Se 0.17535817006079 0.75000000000000 0.24245898592770 78.960 14 Se 0.82464182993921 0.25000000000000 0.75754101407230 78.960 15 Se 0.32464182993921 0.25000000000000 0.74245898592770 78.960 16 Se 0.67535817006079 0.75000000000000 0.25754101407230 78.960 17 Rb 0.93074613669120 0.95525041090113 0.30627480993507 85.468 18 Rb 0.43074613669120 0.95525041090113 0.19372519006493 85.468 19 Rb 0.56925386330880 0.45525041090113 0.80627480993507 85.468 20 Rb 0.06925386330880 0.04474958909887 0.69372519006493 85.468 21 Rb 0.14445804830163 0.75000000000000 0.91873188252260 85.468 22 Rb 0.64445804830163 0.75000000000000 0.58126811747740 85.468 23 Rb 0.35554195169837 0.25000000000000 0.41873188252260 85.468 24 Rb 0.85554195169837 0.25000000000000 0.08126811747740 85.468 25 Rb 0.06925386330880 0.45525041090113 0.69372519006493 85.468 26 Rb 0.43074613669120 0.54474958909887 0.19372519006493 85.468 27 Rb 0.56925386330880 0.04474958909887 0.80627480993507 85.468 28 Rb 0.93074613669120 0.54474958909887 0.30627480993507 85.468 29 Sb 0.77046330241877 0.25000000000000 0.52233760851706 121.760 30 Sb 0.27046330241877 0.25000000000000 0.97766239148294 121.760 31 Sb 0.72953669758123 0.75000000000000 0.02233760851706 121.760 32 Sb 0.22953669758123 0.75000000000000 0.47766239148294 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.563122880000005 0.000000000000000 0.000000000000000 b 0.000000000000000 11.429529960000000 0.000000000000000 c 0.000000000000000 0.000000000000000 20.724154520000003 Atomic positions (fractional): 1 Se 0.31833236724182 0.06803085364820 0.23635421138880 78.960 > 1 2 Se 0.81833236724182 0.06803085364820 0.23635421138880 78.960 > 1 3 Se 0.31833236724182 0.06803085364820 0.73635421138880 78.960 > 1 4 Se 0.81833236724182 0.06803085364820 0.73635421138880 78.960 > 1 5 Se 0.06833236724182 0.43196914635180 0.01364578861120 78.960 > 5 6 Se 0.56833236724182 0.43196914635180 0.01364578861120 78.960 > 5 7 Se 0.06833236724182 0.43196914635180 0.51364578861120 78.960 > 5 8 Se 0.56833236724182 0.43196914635180 0.51364578861120 78.960 > 5 9 Se 0.43166763275818 0.93196914635180 0.48635421138880 78.960 > 9 10 Se 0.93166763275818 0.93196914635180 0.48635421138880 78.960 > 9 11 Se 0.43166763275818 0.93196914635180 0.98635421138880 78.960 > 9 12 Se 0.93166763275818 0.93196914635180 0.98635421138880 78.960 > 9 13 Se 0.18166763275818 0.56803085364820 0.26364578861120 78.960 > 13 14 Se 0.68166763275818 0.56803085364820 0.26364578861120 78.960 > 13 15 Se 0.18166763275818 0.56803085364820 0.76364578861120 78.960 > 13 16 Se 0.68166763275818 0.56803085364820 0.76364578861120 78.960 > 13 17 Se 0.18166763275818 0.93196914635180 0.26364578861120 78.960 > 17 18 Se 0.68166763275818 0.93196914635180 0.26364578861120 78.960 > 17 19 Se 0.18166763275818 0.93196914635180 0.76364578861120 78.960 > 17 20 Se 0.68166763275818 0.93196914635180 0.76364578861120 78.960 > 17 21 Se 0.43166763275818 0.56803085364820 0.48635421138880 78.960 > 21 22 Se 0.93166763275818 0.56803085364820 0.48635421138880 78.960 > 21 23 Se 0.43166763275818 0.56803085364820 0.98635421138880 78.960 > 21 24 Se 0.93166763275818 0.56803085364820 0.98635421138880 78.960 > 21 25 Se 0.06833236724182 0.06803085364820 0.01364578861120 78.960 > 25 26 Se 0.56833236724182 0.06803085364820 0.01364578861120 78.960 > 25 27 Se 0.06833236724182 0.06803085364820 0.51364578861120 78.960 > 25 28 Se 0.56833236724182 0.06803085364820 0.51364578861120 78.960 > 25 29 Se 0.31833236724182 0.43196914635180 0.23635421138880 78.960 > 29 30 Se 0.81833236724182 0.43196914635180 0.23635421138880 78.960 > 29 31 Se 0.31833236724182 0.43196914635180 0.73635421138880 78.960 > 29 32 Se 0.81833236724182 0.43196914635180 0.73635421138880 78.960 > 29 33 Se 0.00327331598252 0.75000000000000 0.29921984381001 78.960 > 33 34 Se 0.50327331598252 0.75000000000000 0.29921984381001 78.960 > 33 35 Se 0.00327331598252 0.75000000000000 0.79921984381001 78.960 > 33 36 Se 0.50327331598252 0.75000000000000 0.79921984381001 78.960 > 33 37 Se 0.25327331598252 0.75000000000000 0.45078015618999 78.960 > 37 38 Se 0.75327331598252 0.75000000000000 0.45078015618999 78.960 > 37 39 Se 0.25327331598252 0.75000000000000 0.95078015618999 78.960 > 37 40 Se 0.75327331598252 0.75000000000000 0.95078015618999 78.960 > 37 41 Se 0.24672668401748 0.25000000000000 0.04921984381001 78.960 > 41 42 Se 0.74672668401748 0.25000000000000 0.04921984381001 78.960 > 41 43 Se 0.24672668401748 0.25000000000000 0.54921984381001 78.960 > 41 44 Se 0.74672668401748 0.25000000000000 0.54921984381001 78.960 > 41 45 Se 0.49672668401748 0.25000000000000 0.20078015618999 78.960 > 45 46 Se 0.99672668401748 0.25000000000000 0.20078015618999 78.960 > 45 47 Se 0.49672668401748 0.25000000000000 0.70078015618999 78.960 > 45 48 Se 0.99672668401748 0.25000000000000 0.70078015618999 78.960 > 45 49 Se 0.08767908503039 0.75000000000000 0.12122949296385 78.960 > 49 50 Se 0.58767908503040 0.75000000000000 0.12122949296385 78.960 > 49 51 Se 0.08767908503039 0.75000000000000 0.62122949296385 78.960 > 49 52 Se 0.58767908503040 0.75000000000000 0.62122949296385 78.960 > 49 53 Se 0.41232091496960 0.25000000000000 0.37877050703615 78.960 > 53 54 Se 0.91232091496960 0.25000000000000 0.37877050703615 78.960 > 53 55 Se 0.41232091496960 0.25000000000000 0.87877050703615 78.960 > 53 56 Se 0.91232091496960 0.25000000000000 0.87877050703615 78.960 > 53 57 Se 0.16232091496960 0.25000000000000 0.37122949296385 78.960 > 57 58 Se 0.66232091496960 0.25000000000000 0.37122949296385 78.960 > 57 59 Se 0.16232091496960 0.25000000000000 0.87122949296385 78.960 > 57 60 Se 0.66232091496960 0.25000000000000 0.87122949296385 78.960 > 57 61 Se 0.33767908503040 0.75000000000000 0.12877050703615 78.960 > 61 62 Se 0.83767908503040 0.75000000000000 0.12877050703615 78.960 > 61 63 Se 0.33767908503040 0.75000000000000 0.62877050703615 78.960 > 61 64 Se 0.83767908503040 0.75000000000000 0.62877050703615 78.960 > 61 65 Rb 0.46537306834560 0.95525041090113 0.15313740496754 85.468 > 65 66 Rb 0.96537306834560 0.95525041090113 0.15313740496754 85.468 > 65 67 Rb 0.46537306834560 0.95525041090113 0.65313740496754 85.468 > 65 68 Rb 0.96537306834560 0.95525041090113 0.65313740496754 85.468 > 65 69 Rb 0.21537306834560 0.95525041090113 0.09686259503246 85.468 > 69 70 Rb 0.71537306834560 0.95525041090113 0.09686259503246 85.468 > 69 71 Rb 0.21537306834560 0.95525041090113 0.59686259503246 85.468 > 69 72 Rb 0.71537306834560 0.95525041090113 0.59686259503246 85.468 > 69 73 Rb 0.28462693165440 0.45525041090113 0.40313740496753 85.468 > 73 74 Rb 0.78462693165440 0.45525041090113 0.40313740496753 85.468 > 73 75 Rb 0.28462693165440 0.45525041090113 0.90313740496753 85.468 > 73 76 Rb 0.78462693165440 0.45525041090113 0.90313740496753 85.468 > 73 77 Rb 0.03462693165440 0.04474958909887 0.34686259503247 85.468 > 77 78 Rb 0.53462693165440 0.04474958909887 0.34686259503247 85.468 > 77 79 Rb 0.03462693165440 0.04474958909887 0.84686259503247 85.468 > 77 80 Rb 0.53462693165440 0.04474958909887 0.84686259503247 85.468 > 77 81 Rb 0.07222902415081 0.75000000000000 0.45936594126130 85.468 > 81 82 Rb 0.57222902415081 0.75000000000000 0.45936594126130 85.468 > 81 83 Rb 0.07222902415081 0.75000000000000 0.95936594126130 85.468 > 81 84 Rb 0.57222902415081 0.75000000000000 0.95936594126130 85.468 > 81 85 Rb 0.32222902415081 0.75000000000000 0.29063405873870 85.468 > 85 86 Rb 0.82222902415081 0.75000000000000 0.29063405873870 85.468 > 85 87 Rb 0.32222902415081 0.75000000000000 0.79063405873870 85.468 > 85 88 Rb 0.82222902415081 0.75000000000000 0.79063405873870 85.468 > 85 89 Rb 0.17777097584919 0.25000000000000 0.20936594126130 85.468 > 89 90 Rb 0.67777097584919 0.25000000000000 0.20936594126130 85.468 > 89 91 Rb 0.17777097584919 0.25000000000000 0.70936594126130 85.468 > 89 92 Rb 0.67777097584919 0.25000000000000 0.70936594126130 85.468 > 89 93 Rb 0.42777097584919 0.25000000000000 0.04063405873870 85.468 > 93 94 Rb 0.92777097584919 0.25000000000000 0.04063405873870 85.468 > 93 95 Rb 0.42777097584919 0.25000000000000 0.54063405873870 85.468 > 93 96 Rb 0.92777097584919 0.25000000000000 0.54063405873870 85.468 > 93 97 Rb 0.03462693165440 0.45525041090113 0.34686259503247 85.468 > 97 98 Rb 0.53462693165440 0.45525041090113 0.34686259503247 85.468 > 97 99 Rb 0.03462693165440 0.45525041090113 0.84686259503247 85.468 > 97 100 Rb 0.53462693165440 0.45525041090113 0.84686259503247 85.468 > 97 101 Rb 0.21537306834560 0.54474958909887 0.09686259503246 85.468 > 101 102 Rb 0.71537306834560 0.54474958909887 0.09686259503246 85.468 > 101 103 Rb 0.21537306834560 0.54474958909887 0.59686259503246 85.468 > 101 104 Rb 0.71537306834560 0.54474958909887 0.59686259503246 85.468 > 101 105 Rb 0.28462693165440 0.04474958909887 0.40313740496753 85.468 > 105 106 Rb 0.78462693165440 0.04474958909887 0.40313740496753 85.468 > 105 107 Rb 0.28462693165440 0.04474958909887 0.90313740496753 85.468 > 105 108 Rb 0.78462693165440 0.04474958909887 0.90313740496753 85.468 > 105 109 Rb 0.46537306834560 0.54474958909887 0.15313740496754 85.468 > 109 110 Rb 0.96537306834560 0.54474958909887 0.15313740496754 85.468 > 109 111 Rb 0.46537306834560 0.54474958909887 0.65313740496754 85.468 > 109 112 Rb 0.96537306834560 0.54474958909887 0.65313740496754 85.468 > 109 113 Sb 0.38523165120939 0.25000000000000 0.26116880425853 121.760 > 113 114 Sb 0.88523165120938 0.25000000000000 0.26116880425853 121.760 > 113 115 Sb 0.38523165120939 0.25000000000000 0.76116880425853 121.760 > 113 116 Sb 0.88523165120938 0.25000000000000 0.76116880425853 121.760 > 113 117 Sb 0.13523165120938 0.25000000000000 0.48883119574147 121.760 > 117 118 Sb 0.63523165120938 0.25000000000000 0.48883119574147 121.760 > 117 119 Sb 0.13523165120938 0.25000000000000 0.98883119574147 121.760 > 117 120 Sb 0.63523165120938 0.25000000000000 0.98883119574147 121.760 > 117 121 Sb 0.36476834879061 0.75000000000000 0.01116880425853 121.760 > 121 122 Sb 0.86476834879062 0.75000000000000 0.01116880425853 121.760 > 121 123 Sb 0.36476834879061 0.75000000000000 0.51116880425853 121.760 > 121 124 Sb 0.86476834879062 0.75000000000000 0.51116880425853 121.760 > 121 125 Sb 0.11476834879061 0.75000000000000 0.23883119574147 121.760 > 125 126 Sb 0.61476834879062 0.75000000000000 0.23883119574147 121.760 > 125 127 Sb 0.11476834879061 0.75000000000000 0.73883119574147 121.760 > 125 128 Sb 0.61476834879062 0.75000000000000 0.73883119574147 121.760 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.4343889 0.0000000 0.0000000 0.0000000 5.8814536 0.0000000 0.0000000 0.0000000 4.3484912 -------------------------- Born effective charges -------------------------- 1 Se -0.9993382 0.1955868 -0.4442524 -0.0011843 -2.0887896 -0.3032568 -0.2048437 -0.2288089 -1.2308984 2 Se -0.9993382 -0.1955868 0.4442524 0.0011843 -2.0887896 -0.3032568 0.2048437 -0.2288089 -1.2308984 3 Se -0.9993382 0.1955868 0.4442524 -0.0011843 -2.0887896 0.3032568 0.2048437 0.2288089 -1.2308984 4 Se -0.9993382 -0.1955868 -0.4442524 0.0011843 -2.0887896 0.3032568 -0.2048437 0.2288089 -1.2308984 5 Se -0.9993382 0.1955868 -0.4442524 -0.0011843 -2.0887896 -0.3032568 -0.2048437 -0.2288089 -1.2308984 6 Se -0.9993382 -0.1955868 0.4442524 0.0011843 -2.0887896 -0.3032568 0.2048437 -0.2288089 -1.2308984 7 Se -0.9993382 0.1955868 0.4442524 -0.0011843 -2.0887896 0.3032568 0.2048437 0.2288089 -1.2308984 8 Se -0.9993382 -0.1955868 -0.4442524 0.0011843 -2.0887896 0.3032568 -0.2048437 0.2288089 -1.2308984 9 Se -2.8547897 0.0000000 0.6069253 0.0000000 -1.6728732 0.0000000 0.4167023 0.0000000 -1.4637771 10 Se -2.8547897 0.0000000 -0.6069253 0.0000000 -1.6728732 0.0000000 -0.4167023 0.0000000 -1.4637771 11 Se -2.8547897 0.0000000 -0.6069253 0.0000000 -1.6728732 0.0000000 -0.4167023 0.0000000 -1.4637771 12 Se -2.8547897 0.0000000 0.6069253 0.0000000 -1.6728732 0.0000000 0.4167023 0.0000000 -1.4637771 13 Se -1.2128956 0.0000000 -0.6966730 0.0000000 -1.2829178 0.0000000 -0.1873043 0.0000000 -2.4537937 14 Se -1.2128956 0.0000000 -0.6966730 0.0000000 -1.2829178 0.0000000 -0.1873043 0.0000000 -2.4537937 15 Se -1.2128956 0.0000000 0.6966730 0.0000000 -1.2829178 0.0000000 0.1873043 0.0000000 -2.4537937 16 Se -1.2128956 0.0000000 0.6966730 0.0000000 -1.2829178 0.0000000 0.1873043 0.0000000 -2.4537937 17 Rb 1.1530909 -0.5326989 -0.0588883 -0.0073422 1.2399787 0.0465099 0.0848607 0.1309675 1.1477747 18 Rb 1.1530909 -0.5326989 0.0588883 -0.0073422 1.2399787 -0.0465099 -0.0848607 -0.1309675 1.1477747 19 Rb 1.1530909 0.5326989 0.0588883 0.0073422 1.2399787 0.0465099 -0.0848607 0.1309675 1.1477747 20 Rb 1.1530909 -0.5326989 -0.0588883 -0.0073422 1.2399787 0.0465099 0.0848607 0.1309675 1.1477747 21 Rb 1.3846016 0.0000000 -0.0899459 0.0000000 1.2816402 0.0000000 0.1146148 0.0000000 1.4548936 22 Rb 1.3846016 0.0000000 0.0899459 0.0000000 1.2816402 0.0000000 -0.1146148 0.0000000 1.4548936 23 Rb 1.3846016 0.0000000 0.0899459 0.0000000 1.2816402 0.0000000 -0.1146148 0.0000000 1.4548936 24 Rb 1.3846016 0.0000000 -0.0899459 0.0000000 1.2816402 0.0000000 0.1146148 0.0000000 1.4548936 25 Rb 1.1530909 0.5326989 -0.0588883 0.0073422 1.2399787 -0.0465099 0.0848607 -0.1309675 1.1477747 26 Rb 1.1530909 0.5326989 0.0588883 0.0073422 1.2399787 0.0465099 -0.0848607 0.1309675 1.1477747 27 Rb 1.1530909 -0.5326989 0.0588883 -0.0073422 1.2399787 -0.0465099 -0.0848607 -0.1309675 1.1477747 28 Rb 1.1530909 0.5326989 -0.0588883 0.0073422 1.2399787 -0.0465099 0.0848607 -0.1309675 1.1477747 29 Sb 2.3755783 0.0000000 0.6046765 0.0000000 3.3717726 0.0000000 0.1220700 0.0000000 2.6289247 30 Sb 2.3755783 0.0000000 -0.6046765 0.0000000 3.3717726 0.0000000 -0.1220700 0.0000000 2.6289247 31 Sb 2.3755783 0.0000000 -0.6046765 0.0000000 3.3717726 0.0000000 -0.1220700 0.0000000 2.6289247 32 Sb 2.3755783 0.0000000 0.6046765 0.0000000 3.3717726 0.0000000 0.1220700 0.0000000 2.6289247 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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[ 113, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xz) 0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 03:33:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:33:09]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.781561440000003 0.000000000000000 0.000000000000000 b 0.000000000000000 11.429529960000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.362077260000001 Atomic positions (fractional): 1 Se 0.63666473448365 0.06803085364820 0.47270842277761 78.960 2 Se 0.13666473448364 0.43196914635180 0.02729157722239 78.960 3 Se 0.86333526551635 0.93196914635180 0.97270842277761 78.960 4 Se 0.36333526551635 0.56803085364820 0.52729157722239 78.960 5 Se 0.36333526551635 0.93196914635180 0.52729157722239 78.960 6 Se 0.86333526551635 0.56803085364820 0.97270842277761 78.960 7 Se 0.13666473448364 0.06803085364820 0.02729157722239 78.960 8 Se 0.63666473448365 0.43196914635180 0.47270842277761 78.960 9 Se 0.00654663196503 0.75000000000000 0.59843968762002 78.960 10 Se 0.50654663196503 0.75000000000000 0.90156031237998 78.960 11 Se 0.49345336803497 0.25000000000000 0.09843968762002 78.960 12 Se 0.99345336803497 0.25000000000000 0.40156031237998 78.960 13 Se 0.17535817006079 0.75000000000000 0.24245898592770 78.960 14 Se 0.82464182993921 0.25000000000000 0.75754101407230 78.960 15 Se 0.32464182993921 0.25000000000000 0.74245898592770 78.960 16 Se 0.67535817006079 0.75000000000000 0.25754101407230 78.960 17 Rb 0.93074613669120 0.95525041090113 0.30627480993507 85.468 18 Rb 0.43074613669120 0.95525041090113 0.19372519006493 85.468 19 Rb 0.56925386330880 0.45525041090113 0.80627480993507 85.468 20 Rb 0.06925386330880 0.04474958909887 0.69372519006493 85.468 21 Rb 0.14445804830163 0.75000000000000 0.91873188252260 85.468 22 Rb 0.64445804830163 0.75000000000000 0.58126811747740 85.468 23 Rb 0.35554195169837 0.25000000000000 0.41873188252260 85.468 24 Rb 0.85554195169837 0.25000000000000 0.08126811747740 85.468 25 Rb 0.06925386330880 0.45525041090113 0.69372519006493 85.468 26 Rb 0.43074613669120 0.54474958909887 0.19372519006493 85.468 27 Rb 0.56925386330880 0.04474958909887 0.80627480993507 85.468 28 Rb 0.93074613669120 0.54474958909887 0.30627480993507 85.468 29 Sb 0.77046330241877 0.25000000000000 0.52233760851706 121.760 30 Sb 0.27046330241877 0.25000000000000 0.97766239148294 121.760 31 Sb 0.72953669758123 0.75000000000000 0.02233760851706 121.760 32 Sb 0.22953669758123 0.75000000000000 0.47766239148294 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.563122880000005 0.000000000000000 0.000000000000000 b 0.000000000000000 11.429529960000000 0.000000000000000 c 0.000000000000000 0.000000000000000 20.724154520000003 Atomic positions (fractional): 1 Se 0.31833236724182 0.06803085364820 0.23635421138880 78.960 > 1 2 Se 0.81833236724182 0.06803085364820 0.23635421138880 78.960 > 1 3 Se 0.31833236724182 0.06803085364820 0.73635421138880 78.960 > 1 4 Se 0.81833236724182 0.06803085364820 0.73635421138880 78.960 > 1 5 Se 0.06833236724182 0.43196914635180 0.01364578861120 78.960 > 5 6 Se 0.56833236724182 0.43196914635180 0.01364578861120 78.960 > 5 7 Se 0.06833236724182 0.43196914635180 0.51364578861120 78.960 > 5 8 Se 0.56833236724182 0.43196914635180 0.51364578861120 78.960 > 5 9 Se 0.43166763275818 0.93196914635180 0.48635421138880 78.960 > 9 10 Se 0.93166763275818 0.93196914635180 0.48635421138880 78.960 > 9 11 Se 0.43166763275818 0.93196914635180 0.98635421138880 78.960 > 9 12 Se 0.93166763275818 0.93196914635180 0.98635421138880 78.960 > 9 13 Se 0.18166763275818 0.56803085364820 0.26364578861120 78.960 > 13 14 Se 0.68166763275818 0.56803085364820 0.26364578861120 78.960 > 13 15 Se 0.18166763275818 0.56803085364820 0.76364578861120 78.960 > 13 16 Se 0.68166763275818 0.56803085364820 0.76364578861120 78.960 > 13 17 Se 0.18166763275818 0.93196914635180 0.26364578861120 78.960 > 17 18 Se 0.68166763275818 0.93196914635180 0.26364578861120 78.960 > 17 19 Se 0.18166763275818 0.93196914635180 0.76364578861120 78.960 > 17 20 Se 0.68166763275818 0.93196914635180 0.76364578861120 78.960 > 17 21 Se 0.43166763275818 0.56803085364820 0.48635421138880 78.960 > 21 22 Se 0.93166763275818 0.56803085364820 0.48635421138880 78.960 > 21 23 Se 0.43166763275818 0.56803085364820 0.98635421138880 78.960 > 21 24 Se 0.93166763275818 0.56803085364820 0.98635421138880 78.960 > 21 25 Se 0.06833236724182 0.06803085364820 0.01364578861120 78.960 > 25 26 Se 0.56833236724182 0.06803085364820 0.01364578861120 78.960 > 25 27 Se 0.06833236724182 0.06803085364820 0.51364578861120 78.960 > 25 28 Se 0.56833236724182 0.06803085364820 0.51364578861120 78.960 > 25 29 Se 0.31833236724182 0.43196914635180 0.23635421138880 78.960 > 29 30 Se 0.81833236724182 0.43196914635180 0.23635421138880 78.960 > 29 31 Se 0.31833236724182 0.43196914635180 0.73635421138880 78.960 > 29 32 Se 0.81833236724182 0.43196914635180 0.73635421138880 78.960 > 29 33 Se 0.00327331598252 0.75000000000000 0.29921984381001 78.960 > 33 34 Se 0.50327331598252 0.75000000000000 0.29921984381001 78.960 > 33 35 Se 0.00327331598252 0.75000000000000 0.79921984381001 78.960 > 33 36 Se 0.50327331598252 0.75000000000000 0.79921984381001 78.960 > 33 37 Se 0.25327331598252 0.75000000000000 0.45078015618999 78.960 > 37 38 Se 0.75327331598252 0.75000000000000 0.45078015618999 78.960 > 37 39 Se 0.25327331598252 0.75000000000000 0.95078015618999 78.960 > 37 40 Se 0.75327331598252 0.75000000000000 0.95078015618999 78.960 > 37 41 Se 0.24672668401748 0.25000000000000 0.04921984381001 78.960 > 41 42 Se 0.74672668401748 0.25000000000000 0.04921984381001 78.960 > 41 43 Se 0.24672668401748 0.25000000000000 0.54921984381001 78.960 > 41 44 Se 0.74672668401748 0.25000000000000 0.54921984381001 78.960 > 41 45 Se 0.49672668401748 0.25000000000000 0.20078015618999 78.960 > 45 46 Se 0.99672668401748 0.25000000000000 0.20078015618999 78.960 > 45 47 Se 0.49672668401748 0.25000000000000 0.70078015618999 78.960 > 45 48 Se 0.99672668401748 0.25000000000000 0.70078015618999 78.960 > 45 49 Se 0.08767908503039 0.75000000000000 0.12122949296385 78.960 > 49 50 Se 0.58767908503040 0.75000000000000 0.12122949296385 78.960 > 49 51 Se 0.08767908503039 0.75000000000000 0.62122949296385 78.960 > 49 52 Se 0.58767908503040 0.75000000000000 0.62122949296385 78.960 > 49 53 Se 0.41232091496960 0.25000000000000 0.37877050703615 78.960 > 53 54 Se 0.91232091496960 0.25000000000000 0.37877050703615 78.960 > 53 55 Se 0.41232091496960 0.25000000000000 0.87877050703615 78.960 > 53 56 Se 0.91232091496960 0.25000000000000 0.87877050703615 78.960 > 53 57 Se 0.16232091496960 0.25000000000000 0.37122949296385 78.960 > 57 58 Se 0.66232091496960 0.25000000000000 0.37122949296385 78.960 > 57 59 Se 0.16232091496960 0.25000000000000 0.87122949296385 78.960 > 57 60 Se 0.66232091496960 0.25000000000000 0.87122949296385 78.960 > 57 61 Se 0.33767908503040 0.75000000000000 0.12877050703615 78.960 > 61 62 Se 0.83767908503040 0.75000000000000 0.12877050703615 78.960 > 61 63 Se 0.33767908503040 0.75000000000000 0.62877050703615 78.960 > 61 64 Se 0.83767908503040 0.75000000000000 0.62877050703615 78.960 > 61 65 Rb 0.46537306834560 0.95525041090113 0.15313740496754 85.468 > 65 66 Rb 0.96537306834560 0.95525041090113 0.15313740496754 85.468 > 65 67 Rb 0.46537306834560 0.95525041090113 0.65313740496754 85.468 > 65 68 Rb 0.96537306834560 0.95525041090113 0.65313740496754 85.468 > 65 69 Rb 0.21537306834560 0.95525041090113 0.09686259503246 85.468 > 69 70 Rb 0.71537306834560 0.95525041090113 0.09686259503246 85.468 > 69 71 Rb 0.21537306834560 0.95525041090113 0.59686259503246 85.468 > 69 72 Rb 0.71537306834560 0.95525041090113 0.59686259503246 85.468 > 69 73 Rb 0.28462693165440 0.45525041090113 0.40313740496753 85.468 > 73 74 Rb 0.78462693165440 0.45525041090113 0.40313740496753 85.468 > 73 75 Rb 0.28462693165440 0.45525041090113 0.90313740496753 85.468 > 73 76 Rb 0.78462693165440 0.45525041090113 0.90313740496753 85.468 > 73 77 Rb 0.03462693165440 0.04474958909887 0.34686259503247 85.468 > 77 78 Rb 0.53462693165440 0.04474958909887 0.34686259503247 85.468 > 77 79 Rb 0.03462693165440 0.04474958909887 0.84686259503247 85.468 > 77 80 Rb 0.53462693165440 0.04474958909887 0.84686259503247 85.468 > 77 81 Rb 0.07222902415081 0.75000000000000 0.45936594126130 85.468 > 81 82 Rb 0.57222902415081 0.75000000000000 0.45936594126130 85.468 > 81 83 Rb 0.07222902415081 0.75000000000000 0.95936594126130 85.468 > 81 84 Rb 0.57222902415081 0.75000000000000 0.95936594126130 85.468 > 81 85 Rb 0.32222902415081 0.75000000000000 0.29063405873870 85.468 > 85 86 Rb 0.82222902415081 0.75000000000000 0.29063405873870 85.468 > 85 87 Rb 0.32222902415081 0.75000000000000 0.79063405873870 85.468 > 85 88 Rb 0.82222902415081 0.75000000000000 0.79063405873870 85.468 > 85 89 Rb 0.17777097584919 0.25000000000000 0.20936594126130 85.468 > 89 90 Rb 0.67777097584919 0.25000000000000 0.20936594126130 85.468 > 89 91 Rb 0.17777097584919 0.25000000000000 0.70936594126130 85.468 > 89 92 Rb 0.67777097584919 0.25000000000000 0.70936594126130 85.468 > 89 93 Rb 0.42777097584919 0.25000000000000 0.04063405873870 85.468 > 93 94 Rb 0.92777097584919 0.25000000000000 0.04063405873870 85.468 > 93 95 Rb 0.42777097584919 0.25000000000000 0.54063405873870 85.468 > 93 96 Rb 0.92777097584919 0.25000000000000 0.54063405873870 85.468 > 93 97 Rb 0.03462693165440 0.45525041090113 0.34686259503247 85.468 > 97 98 Rb 0.53462693165440 0.45525041090113 0.34686259503247 85.468 > 97 99 Rb 0.03462693165440 0.45525041090113 0.84686259503247 85.468 > 97 100 Rb 0.53462693165440 0.45525041090113 0.84686259503247 85.468 > 97 101 Rb 0.21537306834560 0.54474958909887 0.09686259503246 85.468 > 101 102 Rb 0.71537306834560 0.54474958909887 0.09686259503246 85.468 > 101 103 Rb 0.21537306834560 0.54474958909887 0.59686259503246 85.468 > 101 104 Rb 0.71537306834560 0.54474958909887 0.59686259503246 85.468 > 101 105 Rb 0.28462693165440 0.04474958909887 0.40313740496753 85.468 > 105 106 Rb 0.78462693165440 0.04474958909887 0.40313740496753 85.468 > 105 107 Rb 0.28462693165440 0.04474958909887 0.90313740496753 85.468 > 105 108 Rb 0.78462693165440 0.04474958909887 0.90313740496753 85.468 > 105 109 Rb 0.46537306834560 0.54474958909887 0.15313740496754 85.468 > 109 110 Rb 0.96537306834560 0.54474958909887 0.15313740496754 85.468 > 109 111 Rb 0.46537306834560 0.54474958909887 0.65313740496754 85.468 > 109 112 Rb 0.96537306834560 0.54474958909887 0.65313740496754 85.468 > 109 113 Sb 0.38523165120939 0.25000000000000 0.26116880425853 121.760 > 113 114 Sb 0.88523165120938 0.25000000000000 0.26116880425853 121.760 > 113 115 Sb 0.38523165120939 0.25000000000000 0.76116880425853 121.760 > 113 116 Sb 0.88523165120938 0.25000000000000 0.76116880425853 121.760 > 113 117 Sb 0.13523165120938 0.25000000000000 0.48883119574147 121.760 > 117 118 Sb 0.63523165120938 0.25000000000000 0.48883119574147 121.760 > 117 119 Sb 0.13523165120938 0.25000000000000 0.98883119574147 121.760 > 117 120 Sb 0.63523165120938 0.25000000000000 0.98883119574147 121.760 > 117 121 Sb 0.36476834879061 0.75000000000000 0.01116880425853 121.760 > 121 122 Sb 0.86476834879062 0.75000000000000 0.01116880425853 121.760 > 121 123 Sb 0.36476834879061 0.75000000000000 0.51116880425853 121.760 > 121 124 Sb 0.86476834879062 0.75000000000000 0.51116880425853 121.760 > 121 125 Sb 0.11476834879061 0.75000000000000 0.23883119574147 121.760 > 125 126 Sb 0.61476834879062 0.75000000000000 0.23883119574147 121.760 > 125 127 Sb 0.11476834879061 0.75000000000000 0.73883119574147 121.760 > 125 128 Sb 0.61476834879062 0.75000000000000 0.73883119574147 121.760 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.4343889 0.0000000 0.0000000 0.0000000 5.8814536 0.0000000 0.0000000 0.0000000 4.3484912 -------------------------- Born effective charges -------------------------- 1 Se -0.9993382 0.1955868 -0.4442524 -0.0011843 -2.0887896 -0.3032568 -0.2048437 -0.2288089 -1.2308984 2 Se -0.9993382 -0.1955868 0.4442524 0.0011843 -2.0887896 -0.3032568 0.2048437 -0.2288089 -1.2308984 3 Se -0.9993382 0.1955868 0.4442524 -0.0011843 -2.0887896 0.3032568 0.2048437 0.2288089 -1.2308984 4 Se -0.9993382 -0.1955868 -0.4442524 0.0011843 -2.0887896 0.3032568 -0.2048437 0.2288089 -1.2308984 5 Se -0.9993382 0.1955868 -0.4442524 -0.0011843 -2.0887896 -0.3032568 -0.2048437 -0.2288089 -1.2308984 6 Se -0.9993382 -0.1955868 0.4442524 0.0011843 -2.0887896 -0.3032568 0.2048437 -0.2288089 -1.2308984 7 Se -0.9993382 0.1955868 0.4442524 -0.0011843 -2.0887896 0.3032568 0.2048437 0.2288089 -1.2308984 8 Se -0.9993382 -0.1955868 -0.4442524 0.0011843 -2.0887896 0.3032568 -0.2048437 0.2288089 -1.2308984 9 Se -2.8547897 0.0000000 0.6069253 0.0000000 -1.6728732 0.0000000 0.4167023 0.0000000 -1.4637771 10 Se -2.8547897 0.0000000 -0.6069253 0.0000000 -1.6728732 0.0000000 -0.4167023 0.0000000 -1.4637771 11 Se -2.8547897 0.0000000 -0.6069253 0.0000000 -1.6728732 0.0000000 -0.4167023 0.0000000 -1.4637771 12 Se -2.8547897 0.0000000 0.6069253 0.0000000 -1.6728732 0.0000000 0.4167023 0.0000000 -1.4637771 13 Se -1.2128956 0.0000000 -0.6966730 0.0000000 -1.2829178 0.0000000 -0.1873043 0.0000000 -2.4537937 14 Se -1.2128956 0.0000000 -0.6966730 0.0000000 -1.2829178 0.0000000 -0.1873043 0.0000000 -2.4537937 15 Se -1.2128956 0.0000000 0.6966730 0.0000000 -1.2829178 0.0000000 0.1873043 0.0000000 -2.4537937 16 Se -1.2128956 0.0000000 0.6966730 0.0000000 -1.2829178 0.0000000 0.1873043 0.0000000 -2.4537937 17 Rb 1.1530909 -0.5326989 -0.0588883 -0.0073422 1.2399787 0.0465099 0.0848607 0.1309675 1.1477747 18 Rb 1.1530909 -0.5326989 0.0588883 -0.0073422 1.2399787 -0.0465099 -0.0848607 -0.1309675 1.1477747 19 Rb 1.1530909 0.5326989 0.0588883 0.0073422 1.2399787 0.0465099 -0.0848607 0.1309675 1.1477747 20 Rb 1.1530909 -0.5326989 -0.0588883 -0.0073422 1.2399787 0.0465099 0.0848607 0.1309675 1.1477747 21 Rb 1.3846016 0.0000000 -0.0899459 0.0000000 1.2816402 0.0000000 0.1146148 0.0000000 1.4548936 22 Rb 1.3846016 0.0000000 0.0899459 0.0000000 1.2816402 0.0000000 -0.1146148 0.0000000 1.4548936 23 Rb 1.3846016 0.0000000 0.0899459 0.0000000 1.2816402 0.0000000 -0.1146148 0.0000000 1.4548936 24 Rb 1.3846016 0.0000000 -0.0899459 0.0000000 1.2816402 0.0000000 0.1146148 0.0000000 1.4548936 25 Rb 1.1530909 0.5326989 -0.0588883 0.0073422 1.2399787 -0.0465099 0.0848607 -0.1309675 1.1477747 26 Rb 1.1530909 0.5326989 0.0588883 0.0073422 1.2399787 0.0465099 -0.0848607 0.1309675 1.1477747 27 Rb 1.1530909 -0.5326989 0.0588883 -0.0073422 1.2399787 -0.0465099 -0.0848607 -0.1309675 1.1477747 28 Rb 1.1530909 0.5326989 -0.0588883 0.0073422 1.2399787 -0.0465099 0.0848607 -0.1309675 1.1477747 29 Sb 2.3755783 0.0000000 0.6046765 0.0000000 3.3717726 0.0000000 0.1220700 0.0000000 2.6289247 30 Sb 2.3755783 0.0000000 -0.6046765 0.0000000 3.3717726 0.0000000 -0.1220700 0.0000000 2.6289247 31 Sb 2.3755783 0.0000000 -0.6046765 0.0000000 3.3717726 0.0000000 -0.1220700 0.0000000 2.6289247 32 Sb 2.3755783 0.0000000 0.6046765 0.0000000 3.3717726 0.0000000 0.1220700 0.0000000 2.6289247 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 4 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.40, Number of G-points: 291, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/27) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.762 ( 0.000 0.000 0.000) 0.000 0.814 ( 0.000 0.000 0.000) 0.000 0.913 ( 0.000 0.000 0.000) 0.000 0.916 ( 0.000 0.000 0.000) 0.000 0.944 ( 0.000 0.000 0.000) 0.000 0.952 ( 0.000 0.000 0.000) 0.000 0.979 ( 0.000 0.000 0.000) 0.000 1.007 ( 0.000 0.000 0.000) 0.000 1.032 ( 0.000 0.000 0.000) 0.000 1.059 ( 0.000 0.000 0.000) 0.000 1.163 ( 0.000 0.000 0.000) 0.000 1.209 ( 0.000 0.000 0.000) 0.000 1.238 ( 0.000 0.000 0.000) 0.000 1.242 ( 0.000 0.000 0.000) 0.000 1.243 ( 0.000 0.000 0.000) 0.000 1.290 ( 0.000 0.000 0.000) 0.000 1.316 ( 0.000 0.000 0.000) 0.000 1.327 ( 0.000 0.000 0.000) 0.000 1.429 ( 0.000 0.000 0.000) 0.000 1.460 ( 0.000 0.000 0.000) 0.000 1.486 ( 0.000 0.000 0.000) 0.000 1.531 ( 0.000 0.000 0.000) 0.000 1.607 ( 0.000 0.000 0.000) 0.000 1.669 ( 0.000 0.000 0.000) 0.000 1.791 ( 0.000 0.000 0.000) 0.000 1.826 ( 0.000 0.000 0.000) 0.000 1.831 ( 0.000 0.000 0.000) 0.000 1.849 ( 0.000 0.000 0.000) 0.000 1.854 ( 0.000 0.000 0.000) 0.000 1.863 ( 0.000 0.000 0.000) 0.000 1.892 ( 0.000 0.000 0.000) 0.000 1.930 ( 0.000 0.000 0.000) 0.000 1.959 ( 0.000 0.000 0.000) 0.000 2.005 ( 0.000 0.000 0.000) 0.000 2.039 ( 0.000 0.000 0.000) 0.000 2.042 ( 0.000 0.000 0.000) 0.000 2.050 ( 0.000 0.000 0.000) 0.000 2.124 ( 0.000 0.000 0.000) 0.000 2.127 ( 0.000 0.000 0.000) 0.000 2.146 ( 0.000 0.000 0.000) 0.000 2.151 ( 0.000 0.000 0.000) 0.000 2.194 ( 0.000 0.000 0.000) 0.000 2.200 ( 0.000 0.000 0.000) 0.000 2.204 ( 0.000 0.000 0.000) 0.000 2.255 ( 0.000 0.000 0.000) 0.000 2.262 ( 0.000 0.000 0.000) 0.000 2.290 ( 0.000 0.000 0.000) 0.000 2.334 ( 0.000 0.000 0.000) 0.000 2.366 ( 0.000 0.000 0.000) 0.000 2.388 ( 0.000 0.000 0.000) 0.000 2.423 ( 0.000 0.000 0.000) 0.000 2.428 ( 0.000 0.000 0.000) 0.000 2.486 ( 0.000 0.000 0.000) 0.000 2.514 ( 0.000 0.000 0.000) 0.000 2.535 ( 0.000 0.000 0.000) 0.000 2.573 ( 0.000 0.000 0.000) 0.000 2.596 ( 0.000 0.000 0.000) 0.000 2.626 ( 0.000 0.000 0.000) 0.000 2.710 ( 0.000 0.000 0.000) 0.000 2.874 ( 0.000 0.000 0.000) 0.000 2.877 ( 0.000 0.000 0.000) 0.000 3.011 ( 0.000 0.000 0.000) 0.000 3.022 ( 0.000 0.000 0.000) 0.000 3.077 ( 0.000 0.000 0.000) 0.000 3.126 ( 0.000 0.000 0.000) 0.000 3.170 ( 0.000 0.000 0.000) 0.000 3.253 ( 0.000 0.000 0.000) 0.000 3.265 ( 0.000 0.000 0.000) 0.000 3.286 ( 0.000 0.000 0.000) 0.000 3.288 ( 0.000 0.000 0.000) 0.000 3.296 ( 0.000 0.000 0.000) 0.000 3.308 ( 0.000 0.000 0.000) 0.000 3.369 ( 0.000 0.000 0.000) 0.000 3.370 ( 0.000 0.000 0.000) 0.000 3.402 ( 0.000 0.000 0.000) 0.000 3.572 ( 0.000 0.000 0.000) 0.000 3.692 ( 0.000 0.000 0.000) 0.000 5.577 ( 0.000 0.000 0.000) 0.000 5.583 ( 0.000 0.000 0.000) 0.000 5.874 ( 0.000 0.000 0.000) 0.000 5.887 ( 0.000 0.000 0.000) 0.000 7.145 ( 0.000 0.000 0.000) 0.000 7.152 ( 0.000 0.000 0.000) 0.000 7.220 ( 0.000 0.000 0.000) 0.000 7.316 ( 0.000 0.000 0.000) 0.000 7.322 ( 0.000 0.000 0.000) 0.000 7.327 ( 0.000 0.000 0.000) 0.000 7.344 ( 0.000 0.000 0.000) 0.000 7.346 ( 0.000 0.000 0.000) 0.000 7.458 ( 0.000 0.000 0.000) 0.000 7.480 ( 0.000 0.000 0.000) 0.000 7.576 ( 0.000 0.000 0.000) 0.000 7.655 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/27) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.222 ( 11.009 0.000 0.000) 11.009 0.338 ( 15.908 0.000 0.000) 15.908 0.510 ( 23.966 0.000 0.000) 23.966 0.826 ( 0.383 0.000 0.000) 0.383 0.853 ( -6.363 0.000 0.000) 6.363 0.886 ( 10.444 0.000 0.000) 10.444 0.913 ( -1.696 0.000 0.000) 1.696 0.915 ( 0.150 0.000 0.000) 0.150 0.962 ( -3.956 0.000 0.000) 3.956 0.979 ( 2.852 0.000 0.000) 2.852 1.007 ( 2.566 0.000 0.000) 2.566 1.016 ( -2.483 0.000 0.000) 2.483 1.098 ( 3.337 0.000 0.000) 3.337 1.136 ( -1.503 0.000 0.000) 1.503 1.187 ( -0.635 0.000 0.000) 0.635 1.189 ( -3.019 0.000 0.000) 3.019 1.204 ( -1.388 0.000 0.000) 1.388 1.209 ( -1.771 0.000 0.000) 1.771 1.312 ( -1.689 0.000 0.000) 1.689 1.358 ( -1.139 0.000 0.000) 1.139 1.360 ( 2.968 0.000 0.000) 2.968 1.457 ( 3.617 0.000 0.000) 3.617 1.495 ( 0.504 0.000 0.000) 0.504 1.522 ( 5.171 0.000 0.000) 5.171 1.527 ( 0.084 0.000 0.000) 0.084 1.541 ( -3.673 0.000 0.000) 3.673 1.730 ( -4.825 0.000 0.000) 4.825 1.730 ( 4.049 0.000 0.000) 4.049 1.780 ( -5.270 0.000 0.000) 5.270 1.788 ( -5.596 0.000 0.000) 5.596 1.841 ( 0.870 0.000 0.000) 0.870 1.859 ( 0.959 0.000 0.000) 0.959 1.877 ( -2.590 0.000 0.000) 2.590 1.881 ( 4.043 0.000 0.000) 4.043 1.920 ( -4.043 0.000 0.000) 4.043 1.974 ( 1.027 0.000 0.000) 1.027 1.986 ( 2.717 0.000 0.000) 2.717 2.024 ( -1.419 0.000 0.000) 1.419 2.052 ( -2.319 0.000 0.000) 2.319 2.060 ( -1.112 0.000 0.000) 1.112 2.090 ( -2.375 0.000 0.000) 2.375 2.115 ( 1.148 0.000 0.000) 1.148 2.130 ( -0.648 0.000 0.000) 0.648 2.159 ( -0.520 0.000 0.000) 0.520 2.177 ( -2.530 0.000 0.000) 2.530 2.181 ( -1.469 0.000 0.000) 1.469 2.218 ( -0.195 0.000 0.000) 0.195 2.239 ( 1.958 0.000 0.000) 1.958 2.334 ( 3.538 0.000 0.000) 3.538 2.338 ( -2.497 0.000 0.000) 2.497 2.353 ( 1.139 0.000 0.000) 1.139 2.369 ( -1.634 0.000 0.000) 1.634 2.394 ( 0.987 0.000 0.000) 0.987 2.396 ( -2.530 0.000 0.000) 2.530 2.433 ( 0.153 0.000 0.000) 0.153 2.508 ( -2.227 0.000 0.000) 2.227 2.515 ( 0.920 0.000 0.000) 0.920 2.595 ( 0.091 0.000 0.000) 0.091 2.608 ( 7.336 0.000 0.000) 7.336 2.622 ( -0.504 0.000 0.000) 0.504 2.675 ( -0.934 0.000 0.000) 0.934 2.734 ( 2.327 0.000 0.000) 2.327 2.882 ( 0.917 0.000 0.000) 0.917 2.904 ( 1.666 0.000 0.000) 1.666 2.988 ( -2.282 0.000 0.000) 2.282 2.995 ( -2.583 0.000 0.000) 2.583 3.083 ( 0.336 0.000 0.000) 0.336 3.148 ( 1.961 0.000 0.000) 1.961 3.157 ( -1.342 0.000 0.000) 1.342 3.253 ( -0.279 0.000 0.000) 0.279 3.257 ( -1.620 0.000 0.000) 1.620 3.262 ( -0.343 0.000 0.000) 0.343 3.281 ( -0.321 0.000 0.000) 0.321 3.284 ( 0.091 0.000 0.000) 0.091 3.334 ( 1.315 0.000 0.000) 1.315 3.347 ( -1.971 0.000 0.000) 1.971 3.376 ( 0.282 0.000 0.000) 0.282 3.558 ( -1.851 0.000 0.000) 1.851 3.636 ( -0.041 0.000 0.000) 0.041 3.686 ( -0.582 0.000 0.000) 0.582 5.574 ( -0.209 0.000 0.000) 0.209 5.584 ( 0.019 0.000 0.000) 0.019 5.878 ( 0.384 0.000 0.000) 0.384 5.914 ( -0.917 0.000 0.000) 0.917 7.149 ( 0.273 0.000 0.000) 0.273 7.151 ( -0.037 0.000 0.000) 0.037 7.237 ( 1.485 0.000 0.000) 1.485 7.326 ( 0.767 0.000 0.000) 0.767 7.327 ( 0.038 0.000 0.000) 0.038 7.336 ( -0.776 0.000 0.000) 0.776 7.344 ( -0.066 0.000 0.000) 0.066 7.427 ( -1.957 0.000 0.000) 1.957 7.465 ( 0.615 0.000 0.000) 0.615 7.491 ( 0.295 0.000 0.000) 0.295 7.657 ( 0.261 0.000 0.000) 0.261 7.713 ( -0.692 0.000 0.000) 0.692 ======================= Grid point 2 (3/27) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.450 ( 11.234 0.000 0.000) 11.234 0.634 ( 12.441 0.000 0.000) 12.441 0.674 ( -10.306 0.000 0.000) 10.306 0.794 ( -3.202 0.000 0.000) 3.202 0.878 ( -2.401 0.000 0.000) 2.401 0.913 ( -2.389 0.000 0.000) 2.389 0.927 ( 0.311 0.000 0.000) 0.311 0.927 ( -2.564 0.000 0.000) 2.564 0.952 ( 17.611 0.000 0.000) 17.611 1.023 ( 3.133 0.000 0.000) 3.133 1.058 ( 1.857 0.000 0.000) 1.857 1.102 ( 0.838 0.000 0.000) 0.838 1.132 ( -0.045 0.000 0.000) 0.045 1.149 ( -1.560 0.000 0.000) 1.560 1.152 ( 8.948 0.000 0.000) 8.948 1.158 ( -3.594 0.000 0.000) 3.594 1.205 ( 4.625 0.000 0.000) 4.625 1.251 ( 3.105 0.000 0.000) 3.105 1.263 ( -8.419 0.000 0.000) 8.419 1.271 ( -1.902 0.000 0.000) 1.902 1.387 ( -0.190 0.000 0.000) 0.190 1.460 ( -4.951 0.000 0.000) 4.951 1.479 ( -1.248 0.000 0.000) 1.248 1.481 ( -1.862 0.000 0.000) 1.862 1.573 ( 3.972 0.000 0.000) 3.972 1.620 ( 1.826 0.000 0.000) 1.826 1.671 ( -5.243 0.000 0.000) 5.243 1.682 ( 4.143 0.000 0.000) 4.143 1.683 ( -4.352 0.000 0.000) 4.352 1.807 ( -5.240 0.000 0.000) 5.240 1.816 ( 3.875 0.000 0.000) 3.875 1.847 ( -0.540 0.000 0.000) 0.540 1.856 ( 0.292 0.000 0.000) 0.292 1.869 ( -0.816 0.000 0.000) 0.816 1.957 ( 2.967 0.000 0.000) 2.967 1.991 ( -1.122 0.000 0.000) 1.122 1.996 ( 1.229 0.000 0.000) 1.229 2.006 ( -0.385 0.000 0.000) 0.385 2.020 ( -1.913 0.000 0.000) 1.913 2.027 ( -0.650 0.000 0.000) 0.650 2.042 ( 0.011 0.000 0.000) 0.011 2.114 ( -3.756 0.000 0.000) 3.756 2.135 ( -1.318 0.000 0.000) 1.318 2.142 ( -1.743 0.000 0.000) 1.743 2.149 ( 1.854 0.000 0.000) 1.854 2.156 ( 1.391 0.000 0.000) 1.391 2.228 ( 0.980 0.000 0.000) 0.980 2.261 ( 1.302 0.000 0.000) 1.302 2.269 ( -3.398 0.000 0.000) 3.398 2.322 ( -4.009 0.000 0.000) 4.009 2.370 ( 0.572 0.000 0.000) 0.572 2.371 ( 0.362 0.000 0.000) 0.362 2.398 ( 2.838 0.000 0.000) 2.838 2.422 ( 1.061 0.000 0.000) 1.061 2.429 ( -0.226 0.000 0.000) 0.226 2.456 ( -2.646 0.000 0.000) 2.646 2.550 ( 2.478 0.000 0.000) 2.478 2.599 ( -1.871 0.000 0.000) 1.871 2.612 ( 1.693 0.000 0.000) 1.693 2.650 ( -1.570 0.000 0.000) 1.570 2.754 ( 6.166 0.000 0.000) 6.166 2.794 ( 2.608 0.000 0.000) 2.608 2.903 ( 0.880 0.000 0.000) 0.880 2.917 ( -0.345 0.000 0.000) 0.345 2.925 ( -3.613 0.000 0.000) 3.613 2.926 ( -3.191 0.000 0.000) 3.191 3.093 ( 0.904 0.000 0.000) 0.904 3.121 ( -1.762 0.000 0.000) 1.762 3.199 ( 2.782 0.000 0.000) 2.782 3.237 ( -0.456 0.000 0.000) 0.456 3.240 ( -0.712 0.000 0.000) 0.712 3.246 ( -1.450 0.000 0.000) 1.450 3.279 ( 0.286 0.000 0.000) 0.286 3.301 ( -2.005 0.000 0.000) 2.005 3.311 ( 2.229 0.000 0.000) 2.229 3.352 ( -1.107 0.000 0.000) 1.107 3.400 ( 3.620 0.000 0.000) 3.620 3.490 ( -4.381 0.000 0.000) 4.381 3.648 ( 1.023 0.000 0.000) 1.023 3.670 ( -0.969 0.000 0.000) 0.969 5.573 ( 0.176 0.000 0.000) 0.176 5.580 ( -0.369 0.000 0.000) 0.369 5.887 ( 0.432 0.000 0.000) 0.432 5.897 ( -0.653 0.000 0.000) 0.653 7.152 ( 0.098 0.000 0.000) 0.098 7.153 ( 0.046 0.000 0.000) 0.046 7.272 ( 1.795 0.000 0.000) 1.795 7.307 ( -1.579 0.000 0.000) 1.579 7.331 ( 0.373 0.000 0.000) 0.373 7.339 ( -0.378 0.000 0.000) 0.378 7.354 ( 1.502 0.000 0.000) 1.502 7.388 ( -1.800 0.000 0.000) 1.800 7.478 ( 0.592 0.000 0.000) 0.592 7.489 ( -0.383 0.000 0.000) 0.383 7.670 ( 0.988 0.000 0.000) 0.988 7.693 ( -1.157 0.000 0.000) 1.157 ======================= Grid point 5 (4/27) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.228 ( 0.000 10.899 0.000) 10.899 0.345 ( 0.000 15.115 0.000) 15.115 0.553 ( 0.000 23.940 0.000) 23.940 0.709 ( 0.000 -8.841 0.000) 8.841 0.781 ( 0.000 2.017 0.000) 2.017 0.863 ( 0.000 -7.556 0.000) 7.556 0.902 ( 0.000 -2.979 0.000) 2.979 0.957 ( 0.000 3.321 0.000) 3.321 0.960 ( 0.000 3.438 0.000) 3.438 0.971 ( 0.000 1.353 0.000) 1.353 1.040 ( 0.000 -1.556 0.000) 1.556 1.085 ( 0.000 3.421 0.000) 3.421 1.105 ( 0.000 2.184 0.000) 2.184 1.144 ( 0.000 -4.240 0.000) 4.240 1.165 ( 0.000 1.217 0.000) 1.217 1.176 ( 0.000 -2.049 0.000) 2.049 1.211 ( 0.000 -1.886 0.000) 1.886 1.262 ( 0.000 -2.726 0.000) 2.726 1.293 ( 0.000 -2.828 0.000) 2.828 1.304 ( 0.000 1.811 0.000) 1.811 1.322 ( 0.000 -0.883 0.000) 0.883 1.448 ( 0.000 -6.536 0.000) 6.536 1.487 ( 0.000 6.079 0.000) 6.079 1.538 ( 0.000 -0.538 0.000) 0.538 1.589 ( 0.000 7.173 0.000) 7.173 1.616 ( 0.000 5.054 0.000) 5.054 1.679 ( 0.000 -2.271 0.000) 2.271 1.784 ( 0.000 -0.632 0.000) 0.632 1.791 ( 0.000 -4.708 0.000) 4.708 1.815 ( 0.000 -0.422 0.000) 0.422 1.840 ( 0.000 -1.259 0.000) 1.259 1.851 ( 0.000 0.578 0.000) 0.578 1.866 ( 0.000 0.969 0.000) 0.969 1.900 ( 0.000 0.158 0.000) 0.158 1.922 ( 0.000 -3.652 0.000) 3.652 1.932 ( 0.000 -0.877 0.000) 0.877 1.958 ( 0.000 -4.896 0.000) 4.896 1.973 ( 0.000 -4.516 0.000) 4.516 2.001 ( 0.000 -0.571 0.000) 0.571 2.037 ( 0.000 -3.694 0.000) 3.694 2.067 ( 0.000 -0.678 0.000) 0.678 2.101 ( 0.000 -0.417 0.000) 0.417 2.109 ( 0.000 -1.438 0.000) 1.438 2.147 ( 0.000 -2.085 0.000) 2.085 2.215 ( 0.000 2.674 0.000) 2.674 2.233 ( 0.000 2.139 0.000) 2.139 2.256 ( 0.000 0.345 0.000) 0.345 2.292 ( 0.000 3.784 0.000) 3.784 2.315 ( 0.000 3.872 0.000) 3.872 2.317 ( 0.000 0.914 0.000) 0.914 2.348 ( 0.000 -1.616 0.000) 1.616 2.349 ( 0.000 -1.590 0.000) 1.590 2.376 ( 0.000 -2.014 0.000) 2.014 2.407 ( 0.000 1.361 0.000) 1.361 2.441 ( 0.000 -3.818 0.000) 3.818 2.463 ( 0.000 3.891 0.000) 3.891 2.538 ( 0.000 2.115 0.000) 2.115 2.571 ( 0.000 -2.391 0.000) 2.391 2.610 ( 0.000 1.039 0.000) 1.039 2.614 ( 0.000 -1.235 0.000) 1.235 2.714 ( 0.000 0.227 0.000) 0.227 2.764 ( 0.000 6.312 0.000) 6.312 2.791 ( 0.000 -4.745 0.000) 4.745 2.892 ( 0.000 0.981 0.000) 0.981 3.012 ( 0.000 0.453 0.000) 0.453 3.070 ( 0.000 -0.731 0.000) 0.731 3.098 ( 0.000 3.884 0.000) 3.884 3.150 ( 0.000 1.529 0.000) 1.529 3.172 ( 0.000 0.653 0.000) 0.653 3.268 ( 0.000 -1.551 0.000) 1.551 3.275 ( 0.000 1.782 0.000) 1.782 3.293 ( 0.000 0.429 0.000) 0.429 3.302 ( 0.000 0.112 0.000) 0.112 3.303 ( 0.000 -0.313 0.000) 0.313 3.367 ( 0.000 0.421 0.000) 0.421 3.401 ( 0.000 3.372 0.000) 3.372 3.436 ( 0.000 2.586 0.000) 2.586 3.514 ( 0.000 -3.922 0.000) 3.922 3.558 ( 0.000 -1.799 0.000) 1.799 3.640 ( 0.000 -4.491 0.000) 4.491 5.619 ( 0.000 3.622 0.000) 3.622 5.621 ( 0.000 3.407 0.000) 3.407 5.828 ( 0.000 -3.896 0.000) 3.896 5.834 ( 0.000 -4.381 0.000) 4.381 7.178 ( 0.000 2.180 0.000) 2.180 7.183 ( 0.000 2.552 0.000) 2.552 7.222 ( 0.000 0.155 0.000) 0.155 7.283 ( 0.000 -2.026 0.000) 2.026 7.346 ( 0.000 2.492 0.000) 2.492 7.364 ( 0.000 1.291 0.000) 1.291 7.370 ( 0.000 1.196 0.000) 1.196 7.473 ( 0.000 1.558 0.000) 1.558 7.476 ( 0.000 -0.599 0.000) 0.599 7.566 ( 0.000 -0.712 0.000) 0.712 7.616 ( 0.000 -3.279 0.000) 3.279 7.617 ( 0.000 -3.278 0.000) 3.278 ======================= Grid point 6 (5/27) ======================= q-point: ( 0.20 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.326 ( 8.204 8.258 0.000) 11.640 0.377 ( 7.831 8.803 0.000) 11.782 0.751 ( 3.842 -7.625 0.000) 8.538 0.768 ( 13.207 14.124 0.000) 19.337 0.831 ( 3.131 -1.769 0.000) 3.596 0.849 ( -0.937 -5.846 0.000) 5.921 0.867 ( -1.337 -2.418 0.000) 2.763 0.909 ( -3.760 4.137 0.000) 5.590 0.960 ( -0.341 3.064 0.000) 3.083 0.981 ( -1.433 -0.708 0.000) 1.598 1.042 ( 0.253 -2.835 0.000) 2.846 1.077 ( -0.407 2.788 0.000) 2.817 1.081 ( -2.256 2.161 0.000) 3.124 1.100 ( -3.282 -3.834 0.000) 5.047 1.166 ( -0.192 -1.972 0.000) 1.981 1.180 ( 1.248 1.528 0.000) 1.973 1.200 ( -0.652 -2.123 0.000) 2.221 1.209 ( 1.950 2.492 0.000) 3.165 1.333 ( 2.304 -1.528 0.000) 2.764 1.346 ( 2.052 0.278 0.000) 2.071 1.406 ( 2.498 3.118 0.000) 3.996 1.443 ( 0.678 -4.716 0.000) 4.765 1.457 ( -1.875 3.740 0.000) 4.184 1.556 ( 2.261 -0.127 0.000) 2.264 1.574 ( -3.092 2.817 0.000) 4.183 1.638 ( 2.256 7.195 0.000) 7.540 1.652 ( -1.785 -4.274 0.000) 4.632 1.745 ( -1.650 0.076 0.000) 1.652 1.773 ( -4.846 -0.952 0.000) 4.938 1.802 ( -3.174 1.501 0.000) 3.511 1.811 ( 1.453 -2.693 0.000) 3.060 1.881 ( 2.500 0.601 0.000) 2.571 1.892 ( -1.101 -0.124 0.000) 1.108 1.893 ( 2.898 1.289 0.000) 3.172 1.916 ( 0.357 -4.426 0.000) 4.441 1.921 ( -3.673 -4.685 0.000) 5.953 1.934 ( -2.602 -0.719 0.000) 2.699 1.949 ( 1.519 -1.942 0.000) 2.466 1.988 ( -0.224 -2.640 0.000) 2.650 2.044 ( -0.106 -2.270 0.000) 2.272 2.087 ( 0.989 -0.087 0.000) 0.992 2.109 ( -1.742 -1.691 0.000) 2.428 2.126 ( 0.978 -1.179 0.000) 1.532 2.129 ( 0.897 0.299 0.000) 0.945 2.201 ( -0.721 2.135 0.000) 2.254 2.205 ( -2.957 1.840 0.000) 3.483 2.262 ( 0.506 -1.176 0.000) 1.280 2.289 ( -0.468 3.485 0.000) 3.516 2.308 ( 0.715 0.211 0.000) 0.746 2.314 ( -1.407 0.048 0.000) 1.407 2.340 ( -0.758 0.624 0.000) 0.982 2.370 ( 0.092 0.292 0.000) 0.306 2.387 ( 0.391 -2.098 0.000) 2.134 2.417 ( 0.915 0.886 0.000) 1.274 2.427 ( 1.187 -4.123 0.000) 4.290 2.449 ( -1.475 2.803 0.000) 3.167 2.552 ( 0.527 2.038 0.000) 2.105 2.569 ( 0.156 -2.067 0.000) 2.073 2.607 ( -0.762 -1.528 0.000) 1.708 2.657 ( 1.647 -0.876 0.000) 1.866 2.738 ( 2.325 0.289 0.000) 2.343 2.745 ( -0.546 6.236 0.000) 6.260 2.819 ( 1.796 -4.287 0.000) 4.648 2.903 ( 0.959 0.448 0.000) 1.058 2.994 ( -1.471 1.083 0.000) 1.827 3.062 ( -0.350 -1.063 0.000) 1.119 3.078 ( -1.847 4.031 0.000) 4.434 3.152 ( -0.981 -0.287 0.000) 1.022 3.175 ( 1.217 2.073 0.000) 2.404 3.262 ( -0.949 -0.312 0.000) 0.999 3.267 ( -0.856 1.617 0.000) 1.829 3.273 ( -0.389 -0.053 0.000) 0.393 3.293 ( 0.486 0.831 0.000) 0.963 3.319 ( 0.683 -1.237 0.000) 1.413 3.349 ( -1.442 2.616 0.000) 2.987 3.360 ( -3.699 3.603 0.000) 5.164 3.409 ( 0.329 3.280 0.000) 3.297 3.508 ( -1.123 -3.634 0.000) 3.804 3.582 ( 0.597 -4.093 0.000) 4.137 3.636 ( -0.452 -4.317 0.000) 4.340 5.618 ( -0.057 3.781 0.000) 3.782 5.621 ( 0.091 3.430 0.000) 3.431 5.833 ( 0.357 -3.927 0.000) 3.944 5.844 ( 0.289 -5.009 0.000) 5.017 7.180 ( 0.284 2.446 0.000) 2.462 7.213 ( 1.391 3.597 0.000) 3.857 7.244 ( 1.932 0.567 0.000) 2.013 7.294 ( 1.007 -2.003 0.000) 2.242 7.329 ( -0.935 1.240 0.000) 1.553 7.354 ( -0.959 1.390 0.000) 1.689 7.368 ( -0.240 0.973 0.000) 1.002 7.446 ( -3.010 -0.343 0.000) 3.029 7.478 ( 0.478 1.379 0.000) 1.459 7.518 ( -1.556 1.705 0.000) 2.308 7.617 ( 0.114 -3.348 0.000) 3.350 7.634 ( 0.334 -4.998 0.000) 5.010 ======================= Grid point 7 (6/27) ======================= q-point: ( 0.40 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.519 ( 10.075 5.875 0.000) 11.663 0.603 ( 11.822 -0.052 0.000) 11.822 0.725 ( -9.341 4.331 0.000) 10.296 0.787 ( -3.768 -0.694 0.000) 3.831 0.833 ( -0.271 -3.686 0.000) 3.696 0.859 ( 2.952 -6.291 0.000) 6.949 0.871 ( -2.739 -3.277 0.000) 4.271 0.946 ( -1.449 0.714 0.000) 1.616 0.953 ( 2.742 -3.055 0.000) 4.105 0.990 ( -1.841 -2.187 0.000) 2.859 1.028 ( -0.746 -4.891 0.000) 4.948 1.044 ( -1.517 -5.108 0.000) 5.329 1.099 ( 7.644 3.557 0.000) 8.431 1.112 ( 2.688 1.458 0.000) 3.058 1.169 ( 0.368 1.630 0.000) 1.671 1.192 ( 0.164 1.857 0.000) 1.864 1.225 ( 2.634 2.106 0.000) 3.373 1.299 ( 3.629 3.535 0.000) 5.066 1.331 ( -2.143 4.365 0.000) 4.863 1.377 ( 1.437 2.845 0.000) 3.187 1.399 ( -1.745 0.582 0.000) 1.840 1.435 ( -0.783 0.083 0.000) 0.788 1.475 ( 0.673 1.012 0.000) 1.215 1.496 ( -3.862 0.906 0.000) 3.966 1.578 ( 0.452 -2.464 0.000) 2.505 1.621 ( -2.286 1.262 0.000) 2.611 1.687 ( 5.824 0.723 0.000) 5.869 1.695 ( -2.400 1.561 0.000) 2.863 1.715 ( -3.141 1.681 0.000) 3.562 1.768 ( 2.212 -1.286 0.000) 2.559 1.818 ( -5.835 1.650 0.000) 6.064 1.841 ( -4.030 -1.847 0.000) 4.433 1.871 ( 3.208 -0.503 0.000) 3.247 1.900 ( -0.147 -2.980 0.000) 2.984 1.923 ( 1.662 -1.703 0.000) 2.379 1.936 ( 1.204 0.708 0.000) 1.397 1.960 ( 1.894 0.020 0.000) 1.894 1.968 ( -0.785 -1.659 0.000) 1.835 1.988 ( 2.189 -3.361 0.000) 4.011 2.032 ( -1.705 -2.818 0.000) 3.294 2.071 ( -1.036 -1.105 0.000) 1.514 2.103 ( -1.370 3.018 0.000) 3.314 2.110 ( -0.890 -1.429 0.000) 1.683 2.132 ( -1.058 -0.143 0.000) 1.068 2.170 ( 1.601 1.502 0.000) 2.195 2.213 ( 1.495 2.000 0.000) 2.497 2.242 ( -2.367 2.851 0.000) 3.706 2.283 ( -2.845 1.313 0.000) 3.133 2.304 ( 1.284 0.186 0.000) 1.297 2.308 ( 1.050 -2.300 0.000) 2.528 2.340 ( -0.885 1.650 0.000) 1.872 2.342 ( -0.008 0.597 0.000) 0.597 2.406 ( 0.444 -2.125 0.000) 2.171 2.416 ( -1.034 -0.598 0.000) 1.195 2.439 ( 1.029 1.082 0.000) 1.494 2.450 ( 0.323 -1.686 0.000) 1.716 2.553 ( 0.391 0.886 0.000) 0.968 2.577 ( -1.056 -1.228 0.000) 1.620 2.593 ( 1.263 -1.844 0.000) 2.235 2.638 ( -2.361 -1.612 0.000) 2.859 2.778 ( 2.695 2.634 0.000) 3.769 2.797 ( 2.446 0.186 0.000) 2.453 2.837 ( 0.485 -2.595 0.000) 2.640 2.890 ( -2.831 -1.260 0.000) 3.099 2.987 ( 1.333 3.737 0.000) 3.967 3.030 ( -2.517 4.330 0.000) 5.008 3.072 ( 1.499 -1.269 0.000) 1.964 3.114 ( -2.218 -0.589 0.000) 2.295 3.219 ( 2.760 1.598 0.000) 3.189 3.245 ( -0.305 0.692 0.000) 0.756 3.248 ( -0.743 1.133 0.000) 1.355 3.281 ( 0.756 0.187 0.000) 0.779 3.287 ( -3.406 2.063 0.000) 3.982 3.298 ( -0.679 0.487 0.000) 0.836 3.346 ( 1.156 3.091 0.000) 3.301 3.349 ( 1.802 -1.525 0.000) 2.361 3.408 ( 0.141 2.402 0.000) 2.406 3.456 ( -3.558 -2.568 0.000) 4.388 3.598 ( 1.124 -4.348 0.000) 4.491 3.621 ( -0.984 -4.195 0.000) 4.309 5.618 ( 0.144 3.923 0.000) 3.925 5.622 ( -0.099 3.679 0.000) 3.681 5.840 ( 0.286 -4.044 0.000) 4.054 5.844 ( -0.151 -4.416 0.000) 4.419 7.191 ( 0.848 3.242 0.000) 3.351 7.213 ( -1.014 4.523 0.000) 4.635 7.288 ( 2.126 1.324 0.000) 2.504 7.320 ( 1.293 -1.500 0.000) 1.981 7.327 ( -1.624 1.482 0.000) 2.198 7.327 ( 0.461 -0.341 0.000) 0.574 7.361 ( -0.160 0.262 0.000) 0.307 7.385 ( -2.473 -0.698 0.000) 2.570 7.489 ( 0.558 1.127 0.000) 1.258 7.501 ( -0.566 1.096 0.000) 1.234 7.623 ( 0.474 -3.779 0.000) 3.808 7.633 ( -0.374 -4.593 0.000) 4.608 ======================= Grid point 10 (7/27) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.476 ( 0.000 -11.556 0.000) 11.556 0.476 ( 0.000 11.556 0.000) 11.556 0.646 ( 0.000 -12.057 0.000) 12.057 0.646 ( 0.000 12.057 0.000) 12.057 0.840 ( 0.000 -2.838 0.000) 2.838 0.840 ( 0.000 2.838 0.000) 2.838 0.955 ( 0.000 -7.767 0.000) 7.767 0.955 ( 0.000 7.767 0.000) 7.767 0.998 ( 0.000 -1.738 0.000) 1.738 0.998 ( 0.000 1.738 0.000) 1.738 1.102 ( 0.000 -0.330 0.000) 0.330 1.102 ( 0.000 0.330 0.000) 0.330 1.125 ( 0.000 -11.825 0.000) 11.825 1.125 ( 0.000 11.825 0.000) 11.825 1.158 ( 0.000 -2.904 0.000) 2.904 1.158 ( 0.000 2.904 0.000) 2.904 1.189 ( 0.000 -4.107 0.000) 4.107 1.189 ( 0.000 4.107 0.000) 4.107 1.226 ( 0.000 -3.252 0.000) 3.252 1.226 ( 0.000 3.252 0.000) 3.252 1.324 ( 0.000 -0.699 0.000) 0.699 1.324 ( 0.000 0.699 0.000) 0.699 1.618 ( 0.000 -4.109 0.000) 4.109 1.618 ( 0.000 4.109 0.000) 4.109 1.649 ( 0.000 -7.545 0.000) 7.545 1.649 ( 0.000 7.545 0.000) 7.545 1.692 ( 0.000 -0.684 0.000) 0.684 1.692 ( 0.000 0.684 0.000) 0.684 1.804 ( 0.000 -2.473 0.000) 2.473 1.804 ( 0.000 2.473 0.000) 2.473 1.843 ( 0.000 -0.158 0.000) 0.158 1.843 ( 0.000 0.158 0.000) 0.158 1.852 ( 0.000 -4.622 0.000) 4.622 1.852 ( 0.000 4.622 0.000) 4.622 1.895 ( 0.000 -0.443 0.000) 0.443 1.895 ( 0.000 0.443 0.000) 0.443 1.905 ( 0.000 -1.462 0.000) 1.462 1.905 ( 0.000 1.462 0.000) 1.462 1.994 ( 0.000 -0.280 0.000) 0.280 1.994 ( 0.000 0.280 0.000) 0.280 2.083 ( 0.000 -1.233 0.000) 1.233 2.083 ( 0.000 1.233 0.000) 1.233 2.115 ( 0.000 -1.161 0.000) 1.161 2.115 ( 0.000 1.161 0.000) 1.161 2.253 ( 0.000 -0.291 0.000) 0.291 2.253 ( 0.000 0.291 0.000) 0.291 2.286 ( 0.000 -2.892 0.000) 2.892 2.286 ( 0.000 2.892 0.000) 2.892 2.311 ( 0.000 -0.968 0.000) 0.968 2.311 ( 0.000 0.968 0.000) 0.968 2.362 ( 0.000 -1.130 0.000) 1.130 2.362 ( 0.000 1.130 0.000) 1.130 2.389 ( 0.000 -1.664 0.000) 1.664 2.389 ( 0.000 1.664 0.000) 1.664 2.464 ( 0.000 -4.257 0.000) 4.257 2.464 ( 0.000 4.257 0.000) 4.257 2.567 ( 0.000 -2.870 0.000) 2.870 2.567 ( 0.000 2.870 0.000) 2.870 2.593 ( 0.000 -2.210 0.000) 2.210 2.593 ( 0.000 2.210 0.000) 2.210 2.725 ( 0.000 -1.258 0.000) 1.258 2.725 ( 0.000 1.258 0.000) 1.258 2.871 ( 0.000 -3.142 0.000) 3.142 2.871 ( 0.000 3.142 0.000) 3.142 3.042 ( 0.000 -1.757 0.000) 1.757 3.042 ( 0.000 1.757 0.000) 1.757 3.151 ( 0.000 -1.108 0.000) 1.108 3.151 ( 0.000 1.108 0.000) 1.108 3.220 ( 0.000 -2.679 0.000) 2.679 3.220 ( 0.000 2.679 0.000) 2.679 3.300 ( 0.000 -0.049 0.000) 0.049 3.300 ( 0.000 0.049 0.000) 0.049 3.301 ( 0.000 -0.083 0.000) 0.083 3.301 ( 0.000 0.083 0.000) 0.083 3.416 ( 0.000 -4.217 0.000) 4.217 3.416 ( 0.000 4.217 0.000) 4.217 3.501 ( 0.000 -3.082 0.000) 3.082 3.501 ( 0.000 3.082 0.000) 3.082 3.515 ( 0.000 -6.296 0.000) 6.296 3.515 ( 0.000 6.296 0.000) 6.296 5.721 ( 0.000 -5.363 0.000) 5.363 5.721 ( 0.000 5.363 0.000) 5.363 5.722 ( 0.000 -5.325 0.000) 5.325 5.722 ( 0.000 5.325 0.000) 5.325 7.220 ( 0.000 -0.663 0.000) 0.663 7.220 ( 0.000 0.663 0.000) 0.663 7.233 ( 0.000 -2.564 0.000) 2.564 7.233 ( 0.000 2.564 0.000) 2.564 7.382 ( 0.000 -0.156 0.000) 0.156 7.382 ( 0.000 0.156 0.000) 0.156 7.429 ( 0.000 -4.039 0.000) 4.039 7.429 ( 0.000 4.039 0.000) 4.039 7.533 ( 0.000 -3.757 0.000) 3.757 7.533 ( 0.000 3.757 0.000) 3.757 7.561 ( 0.000 -0.868 0.000) 0.868 7.561 ( 0.000 0.868 0.000) 0.868 ======================= Grid point 12 (8/27) ======================= q-point: ( 0.20 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.539 ( 5.693 -10.505 0.000) 11.948 0.539 ( 5.693 10.505 0.000) 11.948 0.628 ( 0.189 -11.917 0.000) 11.918 0.628 ( 0.189 11.917 0.000) 11.918 0.831 ( -0.673 -1.247 0.000) 1.417 0.831 ( -0.673 1.247 0.000) 1.417 0.958 ( -1.805 -4.067 0.000) 4.450 0.958 ( -1.805 4.067 0.000) 4.450 0.978 ( -1.898 -1.346 0.000) 2.327 0.978 ( -1.898 1.346 0.000) 2.327 1.070 ( -4.272 -2.637 0.000) 5.020 1.070 ( -4.272 2.637 0.000) 5.020 1.124 ( 0.907 -4.358 0.000) 4.451 1.124 ( 0.907 4.358 0.000) 4.451 1.151 ( 0.407 -2.794 0.000) 2.824 1.151 ( 0.407 2.794 0.000) 2.824 1.212 ( 4.762 -9.019 0.000) 10.199 1.212 ( 4.762 9.019 0.000) 10.199 1.289 ( 4.477 -2.954 0.000) 5.364 1.289 ( 4.477 2.954 0.000) 5.364 1.424 ( 6.900 -1.979 0.000) 7.178 1.424 ( 6.900 1.979 0.000) 7.178 1.563 ( -4.677 -4.034 0.000) 6.176 1.563 ( -4.677 4.034 0.000) 6.176 1.574 ( -2.978 -2.597 0.000) 3.951 1.574 ( -2.978 2.597 0.000) 3.951 1.758 ( -2.081 -2.364 0.000) 3.149 1.758 ( -2.081 2.364 0.000) 3.149 1.792 ( 0.569 -2.680 0.000) 2.740 1.792 ( 0.569 2.680 0.000) 2.740 1.792 ( -1.603 -4.093 0.000) 4.396 1.792 ( -1.603 4.093 0.000) 4.396 1.856 ( 1.357 -2.529 0.000) 2.870 1.856 ( 1.357 2.529 0.000) 2.870 1.912 ( 1.226 -2.626 0.000) 2.898 1.912 ( 1.226 2.626 0.000) 2.898 1.921 ( 1.340 -1.003 0.000) 1.673 1.921 ( 1.340 1.003 0.000) 1.673 1.994 ( -1.712 -2.591 0.000) 3.106 1.994 ( -1.712 2.591 0.000) 3.106 2.090 ( 1.352 -0.970 0.000) 1.664 2.090 ( 1.352 0.970 0.000) 1.664 2.117 ( -0.123 -1.365 0.000) 1.371 2.117 ( -0.123 1.365 0.000) 1.371 2.236 ( -0.706 -0.808 0.000) 1.073 2.236 ( -0.706 0.808 0.000) 1.073 2.254 ( -2.585 -2.505 0.000) 3.600 2.254 ( -2.585 2.505 0.000) 3.600 2.339 ( 1.740 -2.775 0.000) 3.275 2.339 ( 1.740 2.775 0.000) 3.275 2.373 ( 0.601 -1.376 0.000) 1.502 2.373 ( 0.601 1.376 0.000) 1.502 2.376 ( -0.607 -0.291 0.000) 0.673 2.376 ( -0.607 0.291 0.000) 0.673 2.445 ( -1.418 -2.993 0.000) 3.312 2.445 ( -1.418 2.993 0.000) 3.312 2.562 ( -0.371 -2.050 0.000) 2.083 2.562 ( -0.371 2.050 0.000) 2.083 2.608 ( 0.402 -2.842 0.000) 2.871 2.608 ( 0.402 2.842 0.000) 2.871 2.755 ( 2.337 -1.606 0.000) 2.836 2.755 ( 2.337 1.606 0.000) 2.836 2.862 ( -0.572 -3.944 0.000) 3.986 2.862 ( -0.572 3.944 0.000) 3.986 3.033 ( -0.464 -1.787 0.000) 1.846 3.033 ( -0.464 1.787 0.000) 1.846 3.136 ( -1.492 -1.400 0.000) 2.046 3.136 ( -1.492 1.400 0.000) 2.046 3.227 ( 0.755 -2.317 0.000) 2.437 3.227 ( 0.755 2.317 0.000) 2.437 3.291 ( -0.451 -1.164 0.000) 1.248 3.291 ( -0.451 1.164 0.000) 1.248 3.295 ( -0.607 -0.779 0.000) 0.988 3.295 ( -0.607 0.779 0.000) 0.988 3.417 ( -0.561 -4.106 0.000) 4.144 3.417 ( -0.561 4.106 0.000) 4.144 3.474 ( -1.684 -5.294 0.000) 5.555 3.474 ( -1.684 5.294 0.000) 5.555 3.516 ( -0.061 -5.944 0.000) 5.945 3.516 ( -0.061 5.944 0.000) 5.945 5.724 ( 0.224 -5.556 0.000) 5.561 5.724 ( 0.224 5.556 0.000) 5.561 5.724 ( 0.213 -5.460 0.000) 5.464 5.724 ( 0.213 5.460 0.000) 5.464 7.242 ( 0.843 -2.797 0.000) 2.921 7.242 ( 0.843 2.797 0.000) 2.921 7.252 ( 2.623 -0.198 0.000) 2.630 7.252 ( 2.623 0.198 0.000) 2.630 7.376 ( -0.642 -0.342 0.000) 0.727 7.376 ( -0.642 0.342 0.000) 0.727 7.398 ( -2.732 -3.932 0.000) 4.788 7.398 ( -2.732 3.932 0.000) 4.788 7.534 ( 0.099 -3.617 0.000) 3.618 7.534 ( 0.099 3.617 0.000) 3.618 7.551 ( -0.652 -2.116 0.000) 2.214 7.551 ( -0.652 2.116 0.000) 2.214 ======================= Grid point 14 (9/27) ======================= q-point: ( 0.40 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( 7.459 -8.378 0.000) 11.218 0.682 ( 7.459 8.378 0.000) 11.218 0.687 ( 4.876 -6.947 0.000) 8.488 0.687 ( 4.876 6.947 0.000) 8.488 0.799 ( -3.055 -2.130 0.000) 3.724 0.799 ( -3.055 2.130 0.000) 3.724 0.856 ( -7.242 -6.318 0.000) 9.610 0.856 ( -7.242 6.318 0.000) 9.610 0.951 ( 0.344 -2.177 0.000) 2.204 0.951 ( 0.344 2.177 0.000) 2.204 0.991 ( -2.977 -0.848 0.000) 3.095 0.991 ( -2.977 0.848 0.000) 3.095 1.157 ( 1.496 -3.485 0.000) 3.792 1.157 ( 1.496 3.485 0.000) 3.792 1.168 ( 0.546 -2.913 0.000) 2.964 1.168 ( 0.546 2.913 0.000) 2.964 1.329 ( 5.563 -5.613 0.000) 7.902 1.329 ( 5.563 5.613 0.000) 7.902 1.368 ( 2.451 -2.047 0.000) 3.193 1.368 ( 2.451 2.047 0.000) 3.193 1.463 ( -2.450 -3.289 0.000) 4.102 1.463 ( -2.450 3.289 0.000) 4.102 1.473 ( -3.998 -2.836 0.000) 4.902 1.473 ( -3.998 2.836 0.000) 4.902 1.612 ( 5.152 -5.687 0.000) 7.673 1.612 ( 5.152 5.687 0.000) 7.673 1.673 ( -2.818 -4.053 0.000) 4.936 1.673 ( -2.818 4.053 0.000) 4.936 1.763 ( 0.328 -3.110 0.000) 3.127 1.763 ( 0.328 3.110 0.000) 3.127 1.820 ( -1.674 -1.941 0.000) 2.563 1.820 ( -1.674 1.941 0.000) 2.563 1.882 ( 0.828 -4.498 0.000) 4.573 1.882 ( 0.828 4.498 0.000) 4.573 1.899 ( -1.972 -3.450 0.000) 3.974 1.899 ( -1.972 3.450 0.000) 3.974 1.950 ( 1.351 -0.495 0.000) 1.439 1.950 ( 1.351 0.495 0.000) 1.439 1.967 ( -0.196 -1.946 0.000) 1.956 1.967 ( -0.196 1.946 0.000) 1.956 2.114 ( 0.128 -2.714 0.000) 2.717 2.114 ( 0.128 2.714 0.000) 2.717 2.118 ( 0.453 -1.579 0.000) 1.642 2.118 ( 0.453 1.579 0.000) 1.642 2.217 ( -0.042 -2.983 0.000) 2.983 2.217 ( -0.042 2.983 0.000) 2.983 2.231 ( -0.324 -0.531 0.000) 0.622 2.231 ( -0.324 0.531 0.000) 0.622 2.362 ( 0.379 -1.652 0.000) 1.695 2.362 ( 0.379 1.652 0.000) 1.695 2.373 ( -0.584 -1.097 0.000) 1.243 2.373 ( -0.584 1.097 0.000) 1.243 2.381 ( 1.420 -3.983 0.000) 4.229 2.381 ( 1.420 3.983 0.000) 4.229 2.415 ( -1.579 -3.220 0.000) 3.587 2.415 ( -1.579 3.220 0.000) 3.587 2.562 ( 0.639 -0.218 0.000) 0.675 2.562 ( 0.639 0.218 0.000) 0.675 2.589 ( -1.733 -2.282 0.000) 2.865 2.589 ( -1.733 2.282 0.000) 2.865 2.804 ( 2.295 -0.653 0.000) 2.386 2.804 ( 2.295 0.653 0.000) 2.386 2.844 ( -1.480 -2.821 0.000) 3.186 2.844 ( -1.480 2.821 0.000) 3.186 3.045 ( 1.839 -1.578 0.000) 2.423 3.045 ( 1.839 1.578 0.000) 2.423 3.093 ( -2.460 -1.568 0.000) 2.918 3.093 ( -2.460 1.568 0.000) 2.918 3.250 ( 1.342 -0.741 0.000) 1.533 3.250 ( 1.342 0.741 0.000) 1.533 3.276 ( -1.158 -1.189 0.000) 1.659 3.276 ( -1.158 1.189 0.000) 1.659 3.301 ( 1.786 -2.006 0.000) 2.686 3.301 ( 1.786 2.006 0.000) 2.686 3.363 ( -3.755 -3.061 0.000) 4.845 3.363 ( -3.755 3.061 0.000) 4.845 3.478 ( 1.406 -5.695 0.000) 5.866 3.478 ( 1.406 5.695 0.000) 5.866 3.506 ( -1.036 -5.691 0.000) 5.785 3.506 ( -1.036 5.691 0.000) 5.785 5.728 ( 0.153 -5.607 0.000) 5.609 5.728 ( 0.153 5.607 0.000) 5.609 5.728 ( 0.137 -5.615 0.000) 5.617 5.728 ( 0.137 5.615 0.000) 5.617 7.268 ( 1.749 -3.220 0.000) 3.664 7.268 ( 1.749 3.220 0.000) 3.664 7.296 ( 0.563 -1.904 0.000) 1.986 7.296 ( 0.563 1.904 0.000) 1.986 7.343 ( -1.345 -2.694 0.000) 3.011 7.343 ( -1.345 2.694 0.000) 3.011 7.356 ( -1.191 -0.856 0.000) 1.467 7.356 ( -1.191 0.856 0.000) 1.467 7.537 ( 0.190 -3.358 0.000) 3.363 7.537 ( 0.190 3.358 0.000) 3.363 7.542 ( -0.304 -2.988 0.000) 3.003 7.542 ( -0.304 2.988 0.000) 3.003 ======================= Grid point 25 (10/27) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.215 ( 0.000 0.000 10.963) 10.963 0.244 ( 0.000 0.000 12.284) 12.284 0.419 ( 0.000 0.000 19.998) 19.998 0.712 ( 0.000 0.000 -3.359) 3.359 0.820 ( 0.000 0.000 -7.237) 7.237 0.851 ( 0.000 0.000 3.225) 3.225 0.933 ( 0.000 0.000 -0.292) 0.292 0.964 ( 0.000 0.000 1.983) 1.983 1.030 ( 0.000 0.000 6.503) 6.503 1.036 ( 0.000 0.000 0.194) 0.194 1.043 ( 0.000 0.000 7.589) 7.589 1.052 ( 0.000 0.000 3.587) 3.587 1.122 ( 0.000 0.000 -2.826) 2.826 1.123 ( 0.000 0.000 4.388) 4.388 1.193 ( 0.000 0.000 -4.184) 4.184 1.232 ( 0.000 0.000 0.170) 0.170 1.255 ( 0.000 0.000 1.956) 1.956 1.278 ( 0.000 0.000 2.172) 2.172 1.303 ( 0.000 0.000 3.060) 3.060 1.318 ( 0.000 0.000 0.296) 0.296 1.326 ( 0.000 0.000 -5.706) 5.706 1.366 ( 0.000 0.000 -0.155) 0.155 1.417 ( 0.000 0.000 -6.601) 6.601 1.457 ( 0.000 0.000 -2.682) 2.682 1.547 ( 0.000 0.000 4.769) 4.769 1.682 ( 0.000 0.000 1.080) 1.080 1.721 ( 0.000 0.000 6.173) 6.173 1.777 ( 0.000 0.000 -2.055) 2.055 1.797 ( 0.000 0.000 -3.012) 3.012 1.810 ( 0.000 0.000 -2.116) 2.116 1.811 ( 0.000 0.000 -0.170) 0.170 1.843 ( 0.000 0.000 -0.466) 0.466 1.862 ( 0.000 0.000 -0.390) 0.390 1.894 ( 0.000 0.000 -0.716) 0.716 1.933 ( 0.000 0.000 -2.329) 2.329 1.982 ( 0.000 0.000 2.930) 2.930 2.009 ( 0.000 0.000 -0.003) 0.003 2.037 ( 0.000 0.000 0.038) 0.038 2.063 ( 0.000 0.000 -0.771) 0.771 2.066 ( 0.000 0.000 1.133) 1.133 2.130 ( 0.000 0.000 -4.865) 4.865 2.131 ( 0.000 0.000 0.454) 0.454 2.156 ( 0.000 0.000 0.531) 0.531 2.190 ( 0.000 0.000 -1.725) 1.725 2.191 ( 0.000 0.000 -0.817) 0.817 2.202 ( 0.000 0.000 2.798) 2.798 2.225 ( 0.000 0.000 -1.879) 1.879 2.226 ( 0.000 0.000 -3.251) 3.251 2.311 ( 0.000 0.000 -3.247) 3.247 2.315 ( 0.000 0.000 2.039) 2.039 2.317 ( 0.000 0.000 -3.941) 3.941 2.368 ( 0.000 0.000 -0.596) 0.596 2.376 ( 0.000 0.000 -1.852) 1.852 2.380 ( 0.000 0.000 -0.875) 0.875 2.423 ( 0.000 0.000 -0.445) 0.445 2.522 ( 0.000 0.000 1.109) 1.109 2.556 ( 0.000 0.000 4.128) 4.128 2.558 ( 0.000 0.000 1.155) 1.155 2.582 ( 0.000 0.000 0.885) 0.885 2.617 ( 0.000 0.000 -1.013) 1.013 2.673 ( 0.000 0.000 -6.689) 6.689 2.700 ( 0.000 0.000 -0.961) 0.961 2.872 ( 0.000 0.000 -0.443) 0.443 2.882 ( 0.000 0.000 0.528) 0.528 3.008 ( 0.000 0.000 -0.257) 0.257 3.018 ( 0.000 0.000 -0.420) 0.420 3.099 ( 0.000 0.000 1.569) 1.569 3.139 ( 0.000 0.000 1.177) 1.177 3.151 ( 0.000 0.000 -1.245) 1.245 3.237 ( 0.000 0.000 -1.794) 1.794 3.286 ( 0.000 0.000 -0.086) 0.086 3.286 ( 0.000 0.000 2.655) 2.655 3.302 ( 0.000 0.000 -0.554) 0.554 3.314 ( 0.000 0.000 1.779) 1.779 3.368 ( 0.000 0.000 -0.091) 0.091 3.371 ( 0.000 0.000 -0.035) 0.035 3.404 ( 0.000 0.000 0.349) 0.349 3.438 ( 0.000 0.000 0.398) 0.398 3.588 ( 0.000 0.000 1.609) 1.609 3.684 ( 0.000 0.000 -0.821) 0.821 5.578 ( 0.000 0.000 0.070) 0.070 5.582 ( 0.000 0.000 -0.048) 0.048 5.876 ( 0.000 0.000 -0.065) 0.065 5.883 ( 0.000 0.000 -0.324) 0.324 7.146 ( 0.000 0.000 0.054) 0.054 7.151 ( 0.000 0.000 -0.057) 0.057 7.222 ( 0.000 0.000 0.239) 0.239 7.298 ( 0.000 0.000 -1.768) 1.768 7.326 ( 0.000 0.000 0.460) 0.460 7.329 ( 0.000 0.000 0.194) 0.194 7.343 ( 0.000 0.000 -0.137) 0.137 7.348 ( 0.000 0.000 -0.161) 0.161 7.489 ( 0.000 0.000 0.877) 0.877 7.560 ( 0.000 0.000 -1.245) 1.245 7.688 ( 0.000 0.000 2.806) 2.806 7.827 ( 0.000 0.000 -1.085) 1.085 ======================= Grid point 26 (11/27) ======================= q-point: ( 0.20 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.386 ( 8.396 0.000 11.082) 13.903 0.414 ( 12.703 0.000 6.903) 14.458 0.609 ( 17.766 0.000 9.493) 20.143 0.833 ( 9.173 0.000 -1.740) 9.337 0.847 ( 2.054 0.000 -4.701) 5.130 0.854 ( -0.115 0.000 1.531) 1.535 0.905 ( -2.123 0.000 -0.241) 2.136 0.909 ( -4.569 0.000 2.046) 5.006 0.995 ( -3.312 0.000 1.756) 3.749 1.026 ( -2.862 0.000 1.296) 3.142 1.042 ( 1.717 0.000 5.275) 5.547 1.081 ( 3.001 0.000 5.932) 6.648 1.092 ( -1.312 0.000 -1.163) 1.753 1.154 ( 1.617 0.000 2.502) 2.979 1.169 ( -1.273 0.000 -1.062) 1.658 1.210 ( 0.503 0.000 2.137) 2.195 1.238 ( -1.426 0.000 2.544) 2.916 1.245 ( -1.657 0.000 2.452) 2.960 1.304 ( -2.534 0.000 -0.999) 2.724 1.313 ( 1.341 0.000 -1.637) 2.116 1.409 ( 0.003 0.000 -5.391) 5.391 1.419 ( 3.728 0.000 0.108) 3.729 1.426 ( 4.547 0.000 0.111) 4.549 1.466 ( 0.546 0.000 -2.734) 2.788 1.541 ( 0.568 0.000 2.010) 2.089 1.647 ( -1.863 0.000 4.435) 4.810 1.733 ( -3.802 0.000 0.596) 3.848 1.755 ( 0.525 0.000 0.608) 0.803 1.764 ( -1.525 0.000 0.249) 1.545 1.795 ( -0.863 0.000 -1.381) 1.628 1.821 ( -3.061 0.000 -0.773) 3.157 1.837 ( 1.076 0.000 -1.441) 1.799 1.864 ( 3.743 0.000 -1.504) 4.034 1.882 ( -3.666 0.000 -1.145) 3.840 1.918 ( -0.649 0.000 0.673) 0.935 1.987 ( -2.345 0.000 1.418) 2.740 2.001 ( 0.354 0.000 0.141) 0.381 2.022 ( -1.462 0.000 0.547) 1.561 2.042 ( -2.574 0.000 -1.057) 2.783 2.049 ( -2.478 0.000 -2.109) 3.254 2.066 ( -2.147 0.000 0.281) 2.165 2.124 ( 1.734 0.000 0.790) 1.906 2.130 ( -1.301 0.000 -3.714) 3.935 2.134 ( -0.248 0.000 0.428) 0.494 2.169 ( -2.773 0.000 -1.097) 2.982 2.182 ( -2.059 0.000 -1.029) 2.302 2.231 ( 1.796 0.000 -0.607) 1.896 2.235 ( -2.442 0.000 1.040) 2.654 2.279 ( -2.295 0.000 -3.125) 3.877 2.313 ( -0.374 0.000 -3.598) 3.618 2.343 ( 4.025 0.000 -1.654) 4.351 2.372 ( 0.934 0.000 1.177) 1.503 2.390 ( 1.350 0.000 -0.678) 1.510 2.412 ( 0.699 0.000 -0.108) 0.707 2.412 ( -1.130 0.000 0.505) 1.238 2.474 ( -2.326 0.000 -1.559) 2.801 2.528 ( 0.579 0.000 1.146) 1.284 2.606 ( 0.801 0.000 -0.630) 1.019 2.613 ( 0.228 0.000 0.969) 0.995 2.636 ( 4.729 0.000 1.590) 4.989 2.710 ( 0.439 0.000 0.611) 0.752 2.727 ( 2.516 0.000 -0.744) 2.624 2.892 ( 1.253 0.000 0.831) 1.503 2.906 ( 2.063 0.000 0.330) 2.089 2.983 ( -2.359 0.000 -0.322) 2.381 2.992 ( -2.495 0.000 -0.368) 2.522 3.086 ( 0.234 0.000 0.699) 0.737 3.147 ( -0.489 0.000 -0.900) 1.024 3.157 ( 1.751 0.000 0.956) 1.995 3.240 ( 0.326 0.000 -1.461) 1.497 3.256 ( -1.444 0.000 0.769) 1.636 3.266 ( -1.546 0.000 0.459) 1.612 3.282 ( -0.777 0.000 0.094) 0.782 3.302 ( -1.092 0.000 1.351) 1.737 3.329 ( -0.180 0.000 -0.924) 0.941 3.347 ( -1.982 0.000 -0.098) 1.985 3.397 ( 0.987 0.000 2.414) 2.608 3.557 ( -0.140 0.000 -0.994) 1.004 3.604 ( 2.066 0.000 -0.791) 2.212 3.682 ( -0.571 0.000 -0.781) 0.967 5.576 ( -0.153 0.000 0.170) 0.228 5.583 ( 0.030 0.000 -0.048) 0.057 5.878 ( 0.386 0.000 -0.036) 0.388 5.896 ( 0.168 0.000 -1.099) 1.112 7.149 ( 0.224 0.000 0.004) 0.224 7.151 ( 0.005 0.000 -0.017) 0.017 7.230 ( 1.056 0.000 -0.326) 1.105 7.313 ( 0.779 0.000 -2.106) 2.246 7.327 ( -0.804 0.000 -0.405) 0.900 7.328 ( 0.004 0.000 0.170) 0.170 7.342 ( -0.078 0.000 -0.159) 0.177 7.351 ( 0.533 0.000 -1.755) 1.834 7.492 ( 0.197 0.000 0.663) 0.692 7.534 ( -1.665 0.000 1.242) 2.077 7.687 ( 0.087 0.000 2.682) 2.683 7.759 ( -2.958 0.000 2.474) 3.856 ======================= Grid point 27 (12/27) ======================= q-point: ( 0.40 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.560 ( 8.992 0.000 9.348) 12.971 0.672 ( 11.343 0.000 3.575) 11.893 0.744 ( -8.566 0.000 6.125) 10.531 0.814 ( -2.945 0.000 1.753) 3.427 0.860 ( -0.996 0.000 -0.663) 1.196 0.898 ( -0.482 0.000 -1.895) 1.956 0.935 ( -3.458 0.000 0.227) 3.466 0.949 ( -1.447 0.000 1.583) 2.145 0.968 ( 11.904 0.000 -0.274) 11.907 1.038 ( 9.052 0.000 2.847) 9.489 1.069 ( -0.875 0.000 -1.152) 1.447 1.089 ( 1.601 0.000 -0.330) 1.635 1.151 ( -3.142 0.000 0.379) 3.165 1.159 ( 4.133 0.000 2.794) 4.989 1.184 ( -1.298 0.000 3.924) 4.133 1.200 ( 4.677 0.000 4.936) 6.800 1.224 ( 0.967 0.000 -0.090) 0.972 1.260 ( -1.653 0.000 -0.896) 1.880 1.269 ( 0.475 0.000 1.597) 1.666 1.297 ( -3.647 0.000 2.582) 4.469 1.416 ( -1.000 0.000 3.325) 3.472 1.428 ( 2.015 0.000 -2.586) 3.278 1.467 ( -2.748 0.000 0.981) 2.917 1.469 ( -0.950 0.000 -2.158) 2.358 1.591 ( 3.392 0.000 -1.188) 3.594 1.626 ( 0.619 0.000 3.999) 4.046 1.677 ( -2.849 0.000 0.791) 2.957 1.680 ( -3.891 0.000 1.466) 4.158 1.732 ( -0.809 0.000 1.661) 1.848 1.806 ( -3.143 0.000 -1.844) 3.644 1.819 ( 1.897 0.000 -0.872) 2.088 1.823 ( 3.447 0.000 0.093) 3.448 1.863 ( 0.498 0.000 -0.592) 0.774 1.877 ( -2.559 0.000 2.321) 3.455 1.934 ( 2.283 0.000 -2.398) 3.311 1.971 ( -2.472 0.000 -1.277) 2.783 1.981 ( 0.817 0.000 -2.463) 2.595 1.985 ( -0.637 0.000 -1.850) 1.957 1.990 ( -0.044 0.000 -1.814) 1.814 2.014 ( -2.342 0.000 -0.607) 2.419 2.044 ( 0.064 0.000 -0.281) 0.288 2.097 ( -2.771 0.000 -2.275) 3.585 2.115 ( -1.522 0.000 -2.066) 2.566 2.130 ( -2.460 0.000 -1.517) 2.890 2.164 ( 2.053 0.000 1.269) 2.414 2.170 ( 1.682 0.000 1.195) 2.063 2.200 ( -0.712 0.000 -1.808) 1.943 2.218 ( -2.736 0.000 -3.608) 4.528 2.248 ( 0.866 0.000 -0.912) 1.258 2.292 ( -2.380 0.000 -2.079) 3.160 2.390 ( 0.652 0.000 1.516) 1.650 2.397 ( -0.166 0.000 1.712) 1.720 2.399 ( 1.333 0.000 -2.478) 2.814 2.414 ( 0.023 0.000 -0.922) 0.922 2.424 ( 1.142 0.000 1.111) 1.593 2.445 ( -0.886 0.000 -0.887) 1.254 2.553 ( 1.911 0.000 0.300) 1.934 2.592 ( -1.500 0.000 -0.665) 1.641 2.640 ( 2.637 0.000 2.794) 3.842 2.693 ( -1.806 0.000 3.258) 3.725 2.759 ( 5.608 0.000 0.475) 5.628 2.791 ( 2.843 0.000 -0.315) 2.861 2.915 ( 0.724 0.000 1.076) 1.297 2.920 ( -3.297 0.000 -0.349) 3.315 2.925 ( -3.430 0.000 -0.247) 3.438 2.926 ( -0.160 0.000 0.803) 0.819 3.100 ( 0.993 0.000 0.734) 1.235 3.125 ( -1.352 0.000 0.351) 1.397 3.204 ( 2.593 0.000 0.529) 2.647 3.236 ( -0.297 0.000 -0.098) 0.313 3.244 ( -0.570 0.000 -0.229) 0.614 3.245 ( -1.022 0.000 0.254) 1.053 3.279 ( -0.508 0.000 0.046) 0.510 3.293 ( 1.919 0.000 -1.095) 2.210 3.300 ( -2.125 0.000 -0.177) 2.132 3.327 ( -0.807 0.000 -1.846) 2.015 3.432 ( 2.998 0.000 2.610) 3.975 3.509 ( -3.751 0.000 1.337) 3.982 3.637 ( 1.327 0.000 -0.955) 1.634 3.663 ( -1.166 0.000 -0.822) 1.426 5.575 ( 0.129 0.000 0.188) 0.228 5.581 ( -0.285 0.000 0.037) 0.288 5.886 ( 0.397 0.000 -0.026) 0.397 5.893 ( -0.269 0.000 -0.324) 0.421 7.152 ( 0.101 0.000 -0.000) 0.101 7.153 ( 0.045 0.000 -0.017) 0.048 7.260 ( 1.676 0.000 -0.901) 1.902 7.296 ( -1.755 0.000 -1.024) 2.032 7.331 ( 0.283 0.000 0.043) 0.287 7.334 ( 0.958 0.000 -1.897) 2.125 7.338 ( -0.326 0.000 -0.121) 0.347 7.351 ( -0.537 0.000 -2.413) 2.472 7.497 ( 0.374 0.000 1.066) 1.130 7.509 ( -0.810 0.000 1.837) 2.008 7.696 ( 0.811 0.000 2.238) 2.380 7.718 ( -1.386 0.000 2.004) 2.437 ======================= Grid point 30 (13/27) ======================= q-point: ( 0.00 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.394 ( 0.000 11.941 4.772) 12.859 0.414 ( 0.000 7.444 12.527) 14.572 0.627 ( 0.000 16.561 5.574) 17.474 0.748 ( 0.000 4.056 -0.030) 4.056 0.779 ( 0.000 -6.086 5.260) 8.044 0.894 ( 0.000 5.482 -4.271) 6.950 0.898 ( 0.000 -5.923 2.548) 6.448 0.945 ( 0.000 -4.178 3.499) 5.449 0.946 ( 0.000 0.852 -0.625) 1.057 1.018 ( 0.000 2.604 2.725) 3.769 1.036 ( 0.000 -2.570 -1.034) 2.770 1.095 ( 0.000 -0.925 0.979) 1.347 1.102 ( 0.000 -0.237 0.703) 0.742 1.157 ( 0.000 -3.514 -1.133) 3.692 1.162 ( 0.000 -0.683 0.339) 0.763 1.196 ( 0.000 2.814 2.949) 4.076 1.244 ( 0.000 -4.342 1.073) 4.473 1.251 ( 0.000 -3.059 -1.363) 3.349 1.261 ( 0.000 0.716 2.157) 2.272 1.319 ( 0.000 2.873 2.083) 3.548 1.384 ( 0.000 -1.166 1.523) 1.918 1.402 ( 0.000 3.356 -3.225) 4.655 1.473 ( 0.000 1.585 -2.263) 2.763 1.544 ( 0.000 0.852 3.278) 3.387 1.569 ( 0.000 6.821 -2.386) 7.226 1.655 ( 0.000 -1.177 -0.315) 1.218 1.668 ( 0.000 -0.967 2.842) 3.002 1.775 ( 0.000 -3.340 -1.943) 3.864 1.790 ( 0.000 -0.201 -0.154) 0.253 1.814 ( 0.000 -0.046 -0.701) 0.703 1.816 ( 0.000 0.647 -1.634) 1.758 1.836 ( 0.000 0.710 -1.859) 1.990 1.860 ( 0.000 -0.476 0.486) 0.680 1.902 ( 0.000 -1.571 -1.300) 2.039 1.919 ( 0.000 -3.545 0.314) 3.559 1.933 ( 0.000 -1.007 -0.078) 1.010 1.941 ( 0.000 -2.609 -0.947) 2.776 1.966 ( 0.000 -4.289 0.538) 4.323 2.005 ( 0.000 -4.030 -1.394) 4.264 2.019 ( 0.000 -3.618 -1.498) 3.916 2.036 ( 0.000 -4.617 -0.735) 4.675 2.094 ( 0.000 -5.847 -0.766) 5.897 2.153 ( 0.000 0.858 1.172) 1.453 2.165 ( 0.000 -0.090 1.187) 1.191 2.180 ( 0.000 2.296 -2.203) 3.182 2.239 ( 0.000 -0.651 -4.176) 4.227 2.242 ( 0.000 1.387 -0.730) 1.567 2.254 ( 0.000 2.558 -1.103) 2.786 2.284 ( 0.000 2.606 -0.465) 2.647 2.316 ( 0.000 -0.474 -1.795) 1.856 2.328 ( 0.000 2.451 0.007) 2.451 2.353 ( 0.000 -1.112 0.472) 1.208 2.381 ( 0.000 -1.252 0.226) 1.272 2.420 ( 0.000 1.300 1.741) 2.173 2.443 ( 0.000 2.522 -0.385) 2.552 2.497 ( 0.000 -1.135 1.418) 1.816 2.554 ( 0.000 -1.777 -0.646) 1.891 2.557 ( 0.000 1.811 1.565) 2.393 2.597 ( 0.000 -0.126 -1.129) 1.136 2.621 ( 0.000 0.141 0.270) 0.305 2.706 ( 0.000 0.413 -0.775) 0.879 2.721 ( 0.000 1.030 -2.552) 2.752 2.841 ( 0.000 0.271 2.314) 2.330 2.899 ( 0.000 0.854 0.415) 0.950 3.015 ( 0.000 0.985 0.393) 1.061 3.070 ( 0.000 1.164 -0.379) 1.224 3.104 ( 0.000 1.713 0.719) 1.858 3.150 ( 0.000 0.271 -0.450) 0.526 3.157 ( 0.000 1.315 -0.475) 1.399 3.236 ( 0.000 -0.812 -2.746) 2.863 3.295 ( 0.000 0.194 -0.345) 0.396 3.298 ( 0.000 -0.200 -0.312) 0.370 3.305 ( 0.000 0.307 1.239) 1.276 3.307 ( 0.000 1.433 2.478) 2.863 3.373 ( 0.000 0.875 0.599) 1.061 3.403 ( 0.000 2.751 0.263) 2.764 3.427 ( 0.000 1.805 -0.744) 1.953 3.502 ( 0.000 1.047 -3.001) 3.178 3.539 ( 0.000 -3.994 1.434) 4.244 3.634 ( 0.000 -4.320 -0.704) 4.377 5.619 ( 0.000 3.557 -0.014) 3.557 5.619 ( 0.000 3.362 -0.137) 3.365 5.828 ( 0.000 -3.986 -0.081) 3.987 5.831 ( 0.000 -4.346 -0.269) 4.354 7.174 ( 0.000 1.714 -0.281) 1.737 7.179 ( 0.000 2.152 -0.360) 2.182 7.222 ( 0.000 0.634 0.108) 0.644 7.279 ( 0.000 -1.408 -0.674) 1.561 7.333 ( 0.000 1.666 -0.685) 1.801 7.359 ( 0.000 1.399 -0.523) 1.494 7.370 ( 0.000 1.212 -0.057) 1.214 7.389 ( 0.000 1.427 -2.612) 2.976 7.510 ( 0.000 1.602 0.802) 1.791 7.556 ( 0.000 -0.213 -0.767) 0.796 7.650 ( 0.000 -3.012 2.872) 4.162 7.701 ( 0.000 -6.516 4.012) 7.652 ======================= Grid point 31 (14/27) ======================= q-point: ( 0.20 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.426 ( 6.344 6.940 5.048) 10.672 0.483 ( 5.834 5.503 11.733) 14.212 0.753 ( 5.512 0.170 -3.455) 6.507 0.812 ( 3.140 -2.669 3.796) 5.602 0.834 ( 8.126 6.981 5.695) 12.133 0.871 ( -2.469 -3.181 1.272) 4.223 0.907 ( 1.142 0.227 -0.453) 1.249 0.923 ( -0.781 2.442 0.731) 2.666 0.959 ( -1.976 0.940 1.318) 2.554 0.995 ( 0.455 -1.919 3.420) 3.948 1.039 ( 0.163 -1.170 -0.358) 1.234 1.074 ( -1.740 -0.518 0.627) 1.921 1.108 ( -0.595 0.903 1.006) 1.477 1.143 ( -0.655 -2.723 2.132) 3.519 1.162 ( -0.176 -2.608 -0.077) 2.615 1.179 ( -1.372 0.170 -0.412) 1.443 1.209 ( -1.051 -1.012 3.009) 3.344 1.219 ( 2.156 1.705 1.041) 2.939 1.317 ( 2.891 0.167 -0.340) 2.916 1.371 ( -0.810 -0.109 -1.295) 1.531 1.412 ( 0.880 3.129 0.099) 3.252 1.421 ( 4.028 2.662 0.548) 4.859 1.473 ( 0.667 1.022 -0.012) 1.221 1.518 ( -0.770 0.935 0.691) 1.395 1.582 ( -0.612 3.452 -1.424) 3.784 1.649 ( -0.019 0.367 0.074) 0.375 1.671 ( -0.096 -2.678 2.492) 3.660 1.752 ( -1.147 -0.084 0.747) 1.372 1.768 ( -2.874 -0.766 -0.822) 3.086 1.803 ( -1.509 0.489 -0.616) 1.701 1.811 ( 0.064 -1.449 0.212) 1.465 1.862 ( -0.441 1.646 -2.627) 3.131 1.865 ( 2.069 -0.703 -0.654) 2.281 1.889 ( -1.207 -4.380 -1.467) 4.774 1.901 ( -1.837 0.808 -1.302) 2.392 1.917 ( -1.222 -1.286 0.532) 1.852 1.943 ( -1.006 -3.485 0.519) 3.664 1.952 ( 1.014 -2.991 -0.442) 3.189 1.987 ( 0.254 -3.120 -0.217) 3.138 2.028 ( 0.831 -2.194 -1.860) 2.994 2.048 ( 1.988 -2.586 -1.237) 3.488 2.116 ( -0.401 -1.470 -0.261) 1.546 2.128 ( -2.588 -0.092 0.659) 2.672 2.146 ( -1.009 -0.155 -0.394) 1.094 2.182 ( -2.007 2.013 -1.166) 3.073 2.192 ( -0.393 1.451 -1.297) 1.985 2.233 ( 0.093 1.067 -2.003) 2.272 2.282 ( 1.983 0.019 -3.001) 3.597 2.292 ( -2.108 0.616 -1.377) 2.592 2.309 ( -0.827 2.831 -0.186) 2.955 2.331 ( 0.347 -1.108 0.114) 1.166 2.355 ( 1.216 0.214 -0.170) 1.246 2.372 ( -0.383 -2.033 -0.614) 2.158 2.425 ( 0.542 1.315 0.450) 1.491 2.440 ( -0.500 -0.585 -0.178) 0.789 2.460 ( -2.047 0.794 1.027) 2.424 2.559 ( 0.223 2.247 0.946) 2.449 2.568 ( 1.299 -2.011 0.143) 2.398 2.603 ( -0.395 -0.900 -0.157) 0.996 2.672 ( 2.691 -0.634 1.001) 2.940 2.719 ( 1.572 1.692 -0.824) 2.452 2.747 ( 1.897 1.198 -0.716) 2.355 2.849 ( 0.799 -1.821 2.147) 2.926 2.908 ( 0.595 0.016 0.209) 0.631 3.001 ( -1.105 1.807 0.709) 2.234 3.058 ( -1.025 1.803 -0.520) 2.138 3.087 ( -1.130 1.523 0.948) 2.120 3.145 ( -0.716 -0.162 -0.695) 1.011 3.175 ( 1.692 1.478 0.132) 2.250 3.237 ( -0.040 -0.605 -1.826) 1.924 3.269 ( -1.521 0.638 0.141) 1.655 3.283 ( -0.886 0.825 0.145) 1.220 3.295 ( -0.612 0.995 0.731) 1.378 3.313 ( 0.515 0.814 -0.344) 1.023 3.352 ( -1.622 1.342 0.414) 2.146 3.367 ( -3.066 3.026 0.092) 4.309 3.414 ( 0.518 1.987 1.032) 2.298 3.520 ( -0.762 -2.797 0.353) 2.920 3.561 ( 1.611 -3.760 -1.036) 4.220 3.632 ( -0.440 -4.279 -0.662) 4.352 5.619 ( 0.017 3.711 0.083) 3.712 5.621 ( 0.164 3.409 -0.020) 3.413 5.832 ( 0.404 -3.937 -0.069) 3.958 5.839 ( 0.364 -4.591 -0.434) 4.626 7.178 ( 0.378 2.165 -0.189) 2.206 7.200 ( 1.189 3.028 -1.076) 3.427 7.237 ( 1.384 0.640 -0.460) 1.592 7.286 ( 0.585 -1.286 -1.041) 1.755 7.324 ( -0.373 0.534 -0.209) 0.684 7.346 ( -1.235 1.336 -0.775) 1.977 7.365 ( -0.588 0.812 -0.417) 1.085 7.378 ( -0.991 0.904 -2.371) 2.724 7.510 ( 0.042 1.487 0.856) 1.716 7.542 ( -1.116 0.698 1.056) 1.688 7.649 ( -0.006 -3.033 2.737) 4.085 7.679 ( -1.241 -5.472 3.293) 6.506 ======================= Grid point 32 (15/27) ======================= q-point: ( 0.40 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.604 ( 9.019 3.173 5.559) 11.059 0.644 ( 9.407 0.611 5.263) 10.796 0.778 ( -7.006 2.905 4.067) 8.606 0.799 ( -4.376 -1.185 0.845) 4.612 0.829 ( 1.318 -4.144 -0.557) 4.384 0.863 ( -2.348 -1.527 0.504) 2.846 0.912 ( 3.954 -4.433 4.795) 7.634 0.941 ( -0.487 1.276 -0.185) 1.378 0.982 ( -1.473 -1.464 0.097) 2.079 1.005 ( -2.449 -1.236 2.056) 3.428 1.054 ( 1.725 -6.021 4.013) 7.438 1.073 ( 2.772 -1.809 1.389) 3.590 1.118 ( 1.835 -2.252 2.345) 3.733 1.134 ( 1.404 0.656 1.187) 1.952 1.172 ( 0.344 2.810 0.033) 2.831 1.186 ( 0.341 0.239 -1.132) 1.206 1.217 ( 3.455 2.333 -0.842) 4.253 1.290 ( 2.372 2.324 0.283) 3.333 1.320 ( -1.501 3.488 -0.925) 3.909 1.364 ( -1.298 2.244 -0.756) 2.700 1.423 ( 1.569 0.761 2.615) 3.143 1.469 ( 1.284 1.534 2.305) 3.052 1.486 ( -0.880 2.671 1.793) 3.336 1.509 ( -2.004 1.190 1.157) 2.602 1.562 ( 1.460 -1.008 -0.536) 1.853 1.626 ( -2.419 -1.330 0.516) 2.809 1.692 ( -0.184 2.401 0.994) 2.605 1.704 ( 0.589 -0.063 0.183) 0.620 1.734 ( -0.775 0.357 0.846) 1.201 1.769 ( -0.718 -0.969 0.246) 1.231 1.820 ( -1.742 -3.823 -1.595) 4.494 1.839 ( -2.335 0.625 -0.591) 2.488 1.843 ( 0.595 0.190 -2.043) 2.137 1.854 ( -1.138 0.532 -0.406) 1.320 1.921 ( 2.355 -0.267 -0.785) 2.497 1.940 ( 0.671 -1.608 0.328) 1.773 1.953 ( 2.324 -0.170 -0.373) 2.360 1.980 ( -0.530 -1.657 0.014) 1.740 1.991 ( 2.355 -2.044 -0.519) 3.161 2.026 ( -0.903 -2.650 -0.764) 2.902 2.070 ( -1.379 -0.938 -0.655) 1.792 2.085 ( -3.363 2.156 -1.299) 4.201 2.089 ( 0.348 0.327 -1.281) 1.367 2.119 ( -1.863 0.036 -1.510) 2.398 2.146 ( 1.872 1.793 -1.985) 3.265 2.211 ( -2.666 1.493 -1.039) 3.227 2.214 ( 1.038 2.159 -1.406) 2.777 2.263 ( -0.678 -2.234 -1.794) 2.944 2.284 ( -0.505 3.897 -1.244) 4.122 2.298 ( -0.601 1.839 -1.194) 2.273 2.350 ( 1.797 -1.426 1.806) 2.919 2.374 ( 0.270 -1.176 1.418) 1.862 2.384 ( 0.871 -1.215 -2.111) 2.586 2.406 ( -1.683 -0.748 -1.205) 2.201 2.439 ( 0.235 -1.096 -0.788) 1.370 2.444 ( 0.246 0.300 0.344) 0.519 2.558 ( 0.170 1.117 0.649) 1.303 2.578 ( -1.298 -0.972 -0.248) 1.641 2.614 ( 2.463 -2.031 2.372) 3.977 2.666 ( -2.203 -2.161 2.097) 3.731 2.781 ( 3.549 1.863 0.442) 4.032 2.805 ( 3.109 0.681 0.346) 3.201 2.849 ( -0.941 -2.005 1.125) 2.484 2.889 ( -2.803 -1.132 -0.102) 3.024 2.998 ( 1.047 3.913 0.952) 4.161 3.029 ( -1.720 4.307 -0.069) 4.638 3.083 ( 1.076 -0.950 1.030) 1.767 3.117 ( -1.808 -0.586 0.287) 1.922 3.219 ( 2.167 1.050 0.039) 2.409 3.238 ( 0.302 0.252 -0.543) 0.671 3.245 ( -0.497 0.710 -0.426) 0.965 3.281 ( 0.500 0.826 0.253) 0.998 3.288 ( -1.676 0.042 -0.591) 1.778 3.298 ( -1.613 2.075 0.440) 2.664 3.326 ( -0.093 2.362 -1.042) 2.583 3.335 ( -0.019 0.584 -1.476) 1.587 3.428 ( 1.484 0.508 2.039) 2.572 3.479 ( -2.858 -1.972 1.547) 3.801 3.589 ( 1.325 -4.162 -0.787) 4.438 3.615 ( -1.120 -4.110 -0.743) 4.324 5.620 ( 0.135 3.897 0.157) 3.902 5.623 ( -0.040 3.701 0.076) 3.702 5.840 ( 0.295 -4.006 0.014) 4.017 5.842 ( 0.044 -4.262 -0.123) 4.264 7.189 ( 0.734 2.999 -0.202) 3.094 7.205 ( -0.598 3.948 -0.686) 4.051 7.271 ( 1.823 0.919 -1.354) 2.450 7.301 ( 0.204 -0.851 -1.797) 1.998 7.316 ( -0.696 0.659 -0.665) 1.167 7.330 ( 0.474 -0.395 0.041) 0.618 7.344 ( -1.118 -0.518 -1.940) 2.298 7.355 ( -1.076 0.227 -1.268) 1.678 7.513 ( 0.289 1.427 1.396) 2.017 7.523 ( -0.680 1.312 2.020) 2.503 7.653 ( 0.335 -3.492 2.426) 4.266 7.662 ( -0.555 -4.422 2.393) 5.059 ======================= Grid point 35 (16/27) ======================= q-point: ( 0.00 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.574 ( 0.000 -4.511 6.749) 8.118 0.574 ( 0.000 4.511 6.749) 8.118 0.677 ( 0.000 -5.441 4.047) 6.781 0.677 ( 0.000 5.441 4.047) 6.781 0.851 ( 0.000 -3.568 1.194) 3.762 0.851 ( 0.000 3.568 1.194) 3.762 0.972 ( 0.000 -2.089 -1.277) 2.448 0.972 ( 0.000 2.089 -1.277) 2.448 0.993 ( 0.000 -4.453 1.776) 4.795 0.993 ( 0.000 4.453 1.776) 4.795 1.063 ( 0.000 -0.783 -1.420) 1.621 1.063 ( 0.000 0.783 -1.420) 1.621 1.114 ( 0.000 -1.260 -3.391) 3.617 1.114 ( 0.000 1.260 -3.391) 3.617 1.169 ( 0.000 -6.984 2.499) 7.417 1.169 ( 0.000 6.984 2.499) 7.417 1.196 ( 0.000 -5.015 1.150) 5.146 1.196 ( 0.000 5.015 1.150) 5.146 1.267 ( 0.000 -1.527 3.750) 4.049 1.267 ( 0.000 1.527 3.750) 4.049 1.382 ( 0.000 -2.651 4.508) 5.230 1.382 ( 0.000 2.651 4.508) 5.230 1.600 ( 0.000 -6.183 -4.293) 7.527 1.600 ( 0.000 6.183 -4.293) 7.527 1.609 ( 0.000 -4.036 -0.087) 4.037 1.609 ( 0.000 4.036 -0.087) 4.037 1.712 ( 0.000 -1.161 1.232) 1.692 1.712 ( 0.000 1.161 1.232) 1.692 1.797 ( 0.000 -1.941 -1.874) 2.698 1.797 ( 0.000 1.941 -1.874) 2.698 1.822 ( 0.000 -0.118 -1.460) 1.465 1.822 ( 0.000 0.118 -1.460) 1.465 1.860 ( 0.000 -3.846 0.978) 3.968 1.860 ( 0.000 3.846 0.978) 3.968 1.893 ( 0.000 -1.713 -1.056) 2.012 1.893 ( 0.000 1.713 -1.056) 2.012 1.905 ( 0.000 -0.047 0.797) 0.799 1.905 ( 0.000 0.047 0.797) 0.799 1.979 ( 0.000 -0.141 -3.457) 3.460 1.979 ( 0.000 0.141 -3.457) 3.460 2.002 ( 0.000 -1.851 -2.510) 3.119 2.002 ( 0.000 1.851 -2.510) 3.119 2.164 ( 0.000 -0.332 1.833) 1.863 2.164 ( 0.000 0.332 1.833) 1.863 2.229 ( 0.000 -1.052 -3.312) 3.475 2.229 ( 0.000 1.052 -3.312) 3.475 2.265 ( 0.000 -1.294 0.483) 1.381 2.265 ( 0.000 1.294 0.483) 1.381 2.313 ( 0.000 -0.593 -3.071) 3.128 2.313 ( 0.000 0.593 -3.071) 3.128 2.345 ( 0.000 -1.199 1.151) 1.662 2.345 ( 0.000 1.199 1.151) 1.662 2.411 ( 0.000 -3.291 0.519) 3.332 2.411 ( 0.000 3.291 0.519) 3.332 2.466 ( 0.000 -2.857 1.067) 3.050 2.466 ( 0.000 2.857 1.067) 3.050 2.568 ( 0.000 -2.324 -0.011) 2.324 2.568 ( 0.000 2.324 -0.011) 2.324 2.601 ( 0.000 -1.805 0.692) 1.933 2.601 ( 0.000 1.805 0.692) 1.933 2.713 ( 0.000 -0.364 -1.168) 1.224 2.713 ( 0.000 0.364 -1.168) 1.224 2.886 ( 0.000 -2.062 1.102) 2.338 2.886 ( 0.000 2.062 1.102) 2.338 3.052 ( 0.000 -1.788 0.984) 2.041 3.052 ( 0.000 1.788 0.984) 2.041 3.143 ( 0.000 -0.984 -0.709) 1.213 3.143 ( 0.000 0.984 -0.709) 1.213 3.201 ( 0.000 -2.176 -1.543) 2.667 3.201 ( 0.000 2.176 -1.543) 2.667 3.295 ( 0.000 -0.013 -0.390) 0.390 3.295 ( 0.000 0.013 -0.390) 0.390 3.319 ( 0.000 -0.481 1.571) 1.643 3.319 ( 0.000 0.481 1.571) 1.643 3.433 ( 0.000 -4.296 1.607) 4.587 3.433 ( 0.000 4.296 1.607) 4.587 3.468 ( 0.000 -0.879 -2.220) 2.388 3.468 ( 0.000 0.879 -2.220) 2.388 3.522 ( 0.000 -4.371 -0.180) 4.375 3.522 ( 0.000 4.371 -0.180) 4.375 5.719 ( 0.000 -5.343 -0.203) 5.347 5.719 ( 0.000 5.343 -0.203) 5.347 5.720 ( 0.000 -5.285 -0.129) 5.287 5.720 ( 0.000 5.285 -0.129) 5.287 7.201 ( 0.000 -0.307 -1.027) 1.071 7.201 ( 0.000 0.307 -1.027) 1.071 7.248 ( 0.000 -1.496 0.646) 1.629 7.248 ( 0.000 1.496 0.646) 1.629 7.375 ( 0.000 -0.601 -0.882) 1.067 7.375 ( 0.000 0.601 -0.882) 1.067 7.390 ( 0.000 -1.001 -1.937) 2.181 7.390 ( 0.000 1.001 -1.937) 2.181 7.550 ( 0.000 -1.422 0.080) 1.424 7.550 ( 0.000 1.422 0.080) 1.424 7.604 ( 0.000 -1.118 3.943) 4.098 7.604 ( 0.000 1.118 3.943) 4.098 ======================= Grid point 37 (17/27) ======================= q-point: ( 0.20 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.603 ( 2.423 -1.544 3.111) 4.235 0.603 ( 2.423 1.544 3.111) 4.235 0.683 ( 2.339 -1.074 6.829) 7.298 0.683 ( 2.339 1.074 6.829) 7.298 0.841 ( -0.825 -1.245 1.219) 1.928 0.841 ( -0.825 1.245 1.219) 1.928 0.956 ( -2.011 -1.289 -0.433) 2.427 0.956 ( -2.011 1.289 -0.433) 2.427 1.009 ( -0.289 -2.341 2.865) 3.711 1.009 ( -0.289 2.341 2.865) 3.711 1.044 ( -1.306 -1.766 -2.810) 3.567 1.044 ( -1.306 1.766 -2.810) 3.567 1.114 ( 0.548 -3.218 -0.068) 3.266 1.114 ( 0.548 3.218 -0.068) 3.266 1.171 ( -0.234 -1.768 0.534) 1.862 1.171 ( -0.234 1.768 0.534) 1.862 1.236 ( 2.971 -5.600 2.412) 6.783 1.236 ( 2.971 5.600 2.412) 6.783 1.301 ( 4.479 -2.405 2.066) 5.487 1.301 ( 4.479 2.405 2.066) 5.487 1.455 ( 4.855 -0.282 2.493) 5.465 1.455 ( 4.855 0.282 2.493) 5.465 1.530 ( -2.923 -2.203 -1.039) 3.805 1.530 ( -2.923 2.203 -1.039) 3.805 1.601 ( -2.647 -1.033 0.535) 2.891 1.601 ( -2.647 1.033 0.535) 2.891 1.723 ( -0.331 -4.374 -2.860) 5.237 1.723 ( -0.331 4.374 -2.860) 5.237 1.757 ( -3.110 -1.091 -0.362) 3.315 1.757 ( -3.110 1.091 -0.362) 3.315 1.837 ( 1.336 -1.579 -1.535) 2.575 1.837 ( 1.336 1.579 -1.535) 2.575 1.859 ( 1.128 -3.154 2.481) 4.168 1.859 ( 1.128 3.154 2.481) 4.168 1.899 ( 0.305 -0.999 -0.893) 1.374 1.899 ( 0.305 0.999 -0.893) 1.374 1.914 ( 0.532 -2.017 -0.772) 2.224 1.914 ( 0.532 2.017 -0.772) 2.224 1.972 ( -0.403 -2.224 -1.907) 2.957 1.972 ( -0.403 2.224 -1.907) 2.957 2.053 ( 3.604 -2.600 -2.017) 4.880 2.053 ( 3.604 2.600 -2.017) 4.880 2.137 ( -2.127 -0.578 0.538) 2.269 2.137 ( -2.127 0.578 0.538) 2.269 2.222 ( -1.815 -1.167 -1.100) 2.422 2.222 ( -1.815 1.167 -1.100) 2.422 2.250 ( -0.068 -1.896 -1.779) 2.601 2.250 ( -0.068 1.896 -1.779) 2.601 2.312 ( -0.145 -0.879 -0.827) 1.215 2.312 ( -0.145 0.879 -0.827) 1.215 2.349 ( 0.073 -0.250 -1.185) 1.213 2.349 ( 0.073 0.250 -1.185) 1.213 2.397 ( -0.468 -2.426 0.238) 2.482 2.397 ( -0.468 2.426 0.238) 2.482 2.452 ( -1.163 -1.788 1.022) 2.365 2.452 ( -1.163 1.788 1.022) 2.365 2.569 ( 0.017 -1.871 0.777) 2.026 2.569 ( 0.017 1.871 0.777) 2.026 2.620 ( 0.696 -3.040 0.852) 3.233 2.620 ( 0.696 3.040 0.852) 3.233 2.746 ( 2.798 -0.798 -0.757) 3.006 2.746 ( 2.798 0.798 -0.757) 3.006 2.875 ( -0.787 -2.580 0.932) 2.854 2.875 ( -0.787 2.580 0.932) 2.854 3.045 ( -0.378 -1.659 1.141) 2.049 3.045 ( -0.378 1.659 1.141) 2.049 3.132 ( -1.093 -1.281 -0.322) 1.714 3.132 ( -1.093 1.281 -0.322) 1.714 3.212 ( 0.974 -1.612 -1.168) 2.216 3.212 ( 0.974 1.612 -1.168) 2.216 3.281 ( -0.967 -0.578 -0.605) 1.279 3.281 ( -0.967 0.578 -0.605) 1.279 3.314 ( -0.371 -0.949 1.444) 1.767 3.314 ( -0.371 0.949 1.444) 1.767 3.419 ( -2.142 -1.906 -0.372) 2.891 3.419 ( -2.142 1.906 -0.372) 2.891 3.460 ( 0.198 -3.041 -0.267) 3.059 3.460 ( 0.198 3.041 -0.267) 3.059 3.520 ( -0.269 -4.816 -0.096) 4.825 3.520 ( -0.269 4.816 -0.096) 4.825 5.722 ( 0.309 -4.403 -0.095) 4.415 5.722 ( 0.309 4.403 -0.095) 4.415 5.724 ( 0.311 -4.347 -0.047) 4.358 5.724 ( 0.311 4.347 -0.047) 4.358 7.221 ( 1.597 -1.142 -1.264) 2.335 7.221 ( 1.597 1.142 -1.264) 2.335 7.259 ( 1.074 -1.281 -0.060) 1.672 7.259 ( 1.074 1.281 -0.060) 1.672 7.359 ( -1.586 -1.375 -1.405) 2.526 7.359 ( -1.586 1.375 -1.405) 2.526 7.375 ( -1.277 -0.888 -1.168) 1.945 7.375 ( -1.277 0.888 -1.168) 1.945 7.553 ( 0.330 -1.575 0.627) 1.727 7.553 ( 0.330 1.575 0.627) 1.727 7.592 ( -0.917 -0.690 3.761) 3.932 7.592 ( -0.917 0.690 3.761) 3.932 ======================= Grid point 39 (18/27) ======================= q-point: ( 0.40 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( 5.327 -3.937 0.388) 6.635 0.682 ( 5.327 3.937 0.388) 6.635 0.769 ( 2.509 -4.437 5.080) 7.196 0.769 ( 2.509 4.437 5.080) 7.196 0.806 ( -0.801 -2.444 2.201) 3.385 0.806 ( -0.801 2.444 2.201) 3.385 0.897 ( -4.191 -5.324 3.320) 7.546 0.897 ( -4.191 5.324 3.320) 7.546 0.979 ( -0.679 -1.046 3.054) 3.298 0.979 ( -0.679 1.046 3.054) 3.298 1.003 ( -1.972 -2.549 0.804) 3.322 1.003 ( -1.972 2.549 0.804) 3.322 1.147 ( 1.928 -2.526 -0.779) 3.271 1.147 ( 1.928 2.526 -0.779) 3.271 1.173 ( -0.266 -2.120 -0.282) 2.156 1.173 ( -0.266 2.120 -0.282) 2.156 1.313 ( 4.047 -2.888 -0.983) 5.068 1.313 ( 4.047 2.888 -0.983) 5.068 1.366 ( 0.119 -1.377 -0.596) 1.505 1.366 ( 0.119 1.377 -0.596) 1.505 1.465 ( 0.200 -2.937 2.313) 3.744 1.465 ( 0.200 2.937 2.313) 3.744 1.512 ( -3.019 -1.761 2.335) 4.204 1.512 ( -3.019 1.761 2.335) 4.204 1.611 ( 3.754 -4.699 0.066) 6.015 1.611 ( 3.754 4.699 0.066) 6.015 1.664 ( -2.586 -3.393 -0.453) 4.290 1.664 ( -2.586 3.393 -0.453) 4.290 1.747 ( 1.725 -2.540 -1.088) 3.258 1.747 ( 1.725 2.540 -1.088) 3.258 1.822 ( -3.301 -2.482 -1.199) 4.301 1.822 ( -3.301 2.482 -1.199) 4.301 1.893 ( 1.374 -3.917 1.687) 4.480 1.893 ( 1.374 3.917 1.687) 4.480 1.911 ( -0.566 -1.245 0.056) 1.368 1.911 ( -0.566 1.245 0.056) 1.368 1.929 ( 2.253 -1.397 -1.026) 2.843 1.929 ( 2.253 1.397 -1.026) 2.843 1.965 ( -0.731 -1.418 0.009) 1.596 1.965 ( -0.731 1.418 0.009) 1.596 2.104 ( -0.066 -1.827 -1.043) 2.105 2.104 ( -0.066 1.827 -1.043) 2.105 2.107 ( 0.289 -1.269 -1.216) 1.781 2.107 ( 0.289 1.269 -1.216) 1.781 2.196 ( 0.625 -2.013 -1.206) 2.428 2.196 ( 0.625 2.013 -1.206) 2.428 2.233 ( -1.746 -0.381 -0.978) 2.037 2.233 ( -1.746 0.381 -0.978) 2.037 2.337 ( 2.171 -1.445 -1.586) 3.052 2.337 ( 2.171 1.445 -1.586) 3.052 2.351 ( 0.580 -0.500 -0.966) 1.233 2.351 ( 0.580 0.500 -0.966) 1.233 2.389 ( -0.429 -1.967 -0.840) 2.181 2.389 ( -0.429 1.967 -0.840) 2.181 2.418 ( -2.361 -2.001 0.515) 3.137 2.418 ( -2.361 2.001 0.515) 3.137 2.575 ( 0.924 -1.054 1.284) 1.901 2.575 ( 0.924 1.054 1.284) 1.901 2.606 ( -1.702 -2.870 1.379) 3.610 2.606 ( -1.702 2.870 1.379) 3.610 2.807 ( 2.828 -0.370 0.273) 2.866 2.807 ( 2.828 0.370 0.273) 2.866 2.854 ( -1.613 -1.873 0.810) 2.601 2.854 ( -1.613 1.873 0.810) 2.601 3.056 ( 1.622 -1.361 0.966) 2.328 3.056 ( 1.622 1.361 0.966) 2.328 3.099 ( -2.113 -1.448 0.462) 2.603 3.099 ( -2.113 1.448 0.462) 2.603 3.238 ( 1.502 -0.534 -0.903) 1.832 3.238 ( 1.502 0.534 -0.903) 1.832 3.265 ( -0.906 -1.150 -0.823) 1.680 3.265 ( -0.906 1.150 -0.823) 1.680 3.313 ( 0.792 -1.500 0.894) 1.917 3.313 ( 0.792 1.500 0.894) 1.917 3.357 ( -3.160 -1.510 -0.548) 3.545 3.357 ( -3.160 1.510 -0.548) 3.545 3.480 ( 1.377 -4.645 0.210) 4.849 3.480 ( 1.377 4.645 0.210) 4.849 3.507 ( -1.084 -4.860 -0.058) 4.980 3.507 ( -1.084 4.860 -0.058) 4.980 5.729 ( 0.243 -2.667 0.066) 2.679 5.729 ( 0.243 2.667 0.066) 2.679 5.730 ( 0.156 -2.688 0.094) 2.694 5.730 ( 0.156 2.688 0.094) 2.694 7.256 ( 1.725 -2.261 -1.160) 3.071 7.256 ( 1.725 2.261 -1.160) 3.071 7.281 ( 0.217 -1.027 -1.630) 1.939 7.281 ( 0.217 1.027 -1.630) 1.939 7.324 ( -0.723 -0.659 -0.830) 1.283 7.324 ( -0.723 0.659 -0.830) 1.283 7.344 ( -1.633 -1.187 -1.107) 2.303 7.344 ( -1.633 1.187 -1.107) 2.303 7.563 ( 0.587 -1.872 1.816) 2.673 7.563 ( 0.587 1.872 1.816) 2.673 7.575 ( -0.675 -1.530 2.929) 3.373 7.575 ( -0.675 1.530 2.929) 3.373 ======================= Grid point 50 (19/27) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.415 ( 0.000 0.000 9.492) 9.492 0.468 ( 0.000 0.000 10.892) 10.892 0.568 ( 0.000 0.000 -5.536) 5.536 0.662 ( 0.000 0.000 -9.107) 9.107 0.824 ( 0.000 0.000 15.156) 15.156 0.912 ( 0.000 0.000 2.434) 2.434 0.934 ( 0.000 0.000 -0.070) 0.070 1.018 ( 0.000 0.000 4.167) 4.167 1.046 ( 0.000 0.000 -6.606) 6.606 1.047 ( 0.000 0.000 0.913) 0.913 1.071 ( 0.000 0.000 -1.691) 1.691 1.127 ( 0.000 0.000 -5.340) 5.340 1.130 ( 0.000 0.000 3.453) 3.453 1.174 ( 0.000 0.000 -0.057) 0.057 1.191 ( 0.000 0.000 6.078) 6.078 1.246 ( 0.000 0.000 0.558) 0.558 1.255 ( 0.000 0.000 2.041) 2.041 1.292 ( 0.000 0.000 -2.673) 2.673 1.302 ( 0.000 0.000 0.217) 0.217 1.313 ( 0.000 0.000 -1.839) 1.839 1.344 ( 0.000 0.000 1.395) 1.395 1.346 ( 0.000 0.000 1.296) 1.296 1.351 ( 0.000 0.000 1.284) 1.284 1.397 ( 0.000 0.000 -3.216) 3.216 1.628 ( 0.000 0.000 3.969) 3.969 1.703 ( 0.000 0.000 1.155) 1.155 1.717 ( 0.000 0.000 -4.322) 4.322 1.740 ( 0.000 0.000 -2.620) 2.620 1.769 ( 0.000 0.000 0.172) 0.172 1.784 ( 0.000 0.000 -0.767) 0.767 1.826 ( 0.000 0.000 0.648) 0.648 1.847 ( 0.000 0.000 1.231) 1.231 1.849 ( 0.000 0.000 -2.173) 2.173 1.901 ( 0.000 0.000 5.381) 5.381 1.910 ( 0.000 0.000 -2.769) 2.769 1.984 ( 0.000 0.000 -2.582) 2.582 2.025 ( 0.000 0.000 1.602) 1.602 2.055 ( 0.000 0.000 -0.208) 0.208 2.061 ( 0.000 0.000 1.792) 1.792 2.079 ( 0.000 0.000 0.010) 0.010 2.081 ( 0.000 0.000 1.524) 1.524 2.141 ( 0.000 0.000 -3.554) 3.554 2.147 ( 0.000 0.000 1.238) 1.238 2.153 ( 0.000 0.000 -3.048) 3.048 2.154 ( 0.000 0.000 -3.476) 3.476 2.172 ( 0.000 0.000 -0.885) 0.885 2.172 ( 0.000 0.000 1.014) 1.014 2.223 ( 0.000 0.000 -4.302) 4.302 2.251 ( 0.000 0.000 2.349) 2.349 2.286 ( 0.000 0.000 -0.691) 0.691 2.339 ( 0.000 0.000 -0.975) 0.975 2.352 ( 0.000 0.000 -1.125) 1.125 2.376 ( 0.000 0.000 3.786) 3.786 2.386 ( 0.000 0.000 1.372) 1.372 2.410 ( 0.000 0.000 -0.991) 0.991 2.488 ( 0.000 0.000 -7.198) 7.198 2.551 ( 0.000 0.000 1.813) 1.813 2.588 ( 0.000 0.000 -1.863) 1.863 2.603 ( 0.000 0.000 0.998) 0.998 2.612 ( 0.000 0.000 -0.074) 0.074 2.626 ( 0.000 0.000 3.044) 3.044 2.673 ( 0.000 0.000 -1.863) 1.863 2.870 ( 0.000 0.000 0.366) 0.366 2.882 ( 0.000 0.000 -0.550) 0.550 3.005 ( 0.000 0.000 -0.001) 0.001 3.009 ( 0.000 0.000 -0.396) 0.396 3.122 ( 0.000 0.000 0.751) 0.751 3.133 ( 0.000 0.000 -0.603) 0.603 3.168 ( 0.000 0.000 1.717) 1.717 3.202 ( 0.000 0.000 -1.814) 1.814 3.286 ( 0.000 0.000 0.077) 0.077 3.291 ( 0.000 0.000 -0.480) 0.480 3.335 ( 0.000 0.000 2.051) 2.051 3.345 ( 0.000 0.000 1.311) 1.311 3.362 ( 0.000 0.000 -0.876) 0.876 3.363 ( 0.000 0.000 -0.577) 0.577 3.419 ( 0.000 0.000 1.106) 1.106 3.438 ( 0.000 0.000 -0.583) 0.583 3.626 ( 0.000 0.000 2.046) 2.046 3.661 ( 0.000 0.000 -1.522) 1.522 5.580 ( 0.000 0.000 0.078) 0.078 5.581 ( 0.000 0.000 -0.067) 0.067 5.875 ( 0.000 0.000 0.012) 0.012 5.877 ( 0.000 0.000 -0.246) 0.246 7.148 ( 0.000 0.000 0.102) 0.102 7.150 ( 0.000 0.000 -0.103) 0.103 7.232 ( 0.000 0.000 0.976) 0.976 7.260 ( 0.000 0.000 -1.857) 1.857 7.334 ( 0.000 0.000 0.284) 0.284 7.336 ( 0.000 0.000 0.507) 0.507 7.339 ( 0.000 0.000 -0.249) 0.249 7.344 ( 0.000 0.000 -0.282) 0.282 7.510 ( 0.000 0.000 1.215) 1.215 7.535 ( 0.000 0.000 -1.330) 1.330 7.746 ( 0.000 0.000 2.972) 2.972 7.796 ( 0.000 0.000 -2.132) 2.132 ======================= Grid point 51 (20/27) ======================= q-point: ( 0.20 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.567 ( 8.381 0.000 8.309) 11.802 0.573 ( 10.789 0.000 8.334) 13.633 0.701 ( 10.768 0.000 -3.876) 11.444 0.720 ( 5.136 0.000 -7.409) 9.015 0.886 ( 5.758 0.000 8.500) 10.267 0.899 ( -1.605 0.000 1.753) 2.376 0.911 ( -2.281 0.000 0.338) 2.306 0.960 ( -3.252 0.000 2.066) 3.853 1.014 ( -2.674 0.000 0.742) 2.776 1.030 ( -3.322 0.000 -0.990) 3.466 1.070 ( 1.001 0.000 -0.774) 1.265 1.115 ( -0.955 0.000 3.286) 3.422 1.135 ( 1.506 0.000 -2.446) 2.873 1.174 ( -0.165 0.000 -1.630) 1.638 1.220 ( 2.105 0.000 3.783) 4.330 1.241 ( 2.278 0.000 0.840) 2.428 1.268 ( -3.343 0.000 0.251) 3.352 1.273 ( 0.073 0.000 1.507) 1.509 1.283 ( -1.873 0.000 -0.628) 1.975 1.308 ( 1.244 0.000 0.438) 1.318 1.363 ( 1.302 0.000 0.733) 1.494 1.406 ( 0.774 0.000 -3.042) 3.139 1.418 ( 5.314 0.000 0.794) 5.373 1.429 ( 6.759 0.000 0.016) 6.759 1.607 ( -1.840 0.000 4.138) 4.529 1.698 ( -0.559 0.000 1.593) 1.688 1.701 ( -1.307 0.000 -4.847) 5.020 1.740 ( 0.713 0.000 -2.562) 2.659 1.772 ( -2.856 0.000 1.557) 3.253 1.772 ( 0.216 0.000 2.011) 2.022 1.816 ( -1.786 0.000 -0.787) 1.952 1.818 ( 2.779 0.000 -2.246) 3.573 1.878 ( -2.693 0.000 1.220) 2.956 1.883 ( -1.161 0.000 4.295) 4.449 1.914 ( 2.070 0.000 -2.056) 2.917 1.963 ( -1.994 0.000 -3.403) 3.944 1.996 ( -2.988 0.000 -0.605) 3.049 2.018 ( -3.726 0.000 -0.738) 3.798 2.048 ( -2.516 0.000 1.291) 2.828 2.049 ( -3.178 0.000 2.768) 4.214 2.064 ( -3.013 0.000 -0.435) 3.044 2.082 ( -1.510 0.000 -0.554) 1.609 2.121 ( -1.855 0.000 -3.379) 3.855 2.124 ( -3.567 0.000 -4.103) 5.437 2.140 ( 1.928 0.000 0.757) 2.071 2.145 ( 0.961 0.000 0.382) 1.034 2.224 ( 1.799 0.000 0.169) 1.807 2.230 ( -2.545 0.000 -0.431) 2.581 2.243 ( -2.942 0.000 -0.908) 3.079 2.249 ( 1.492 0.000 -2.520) 2.929 2.339 ( 0.974 0.000 1.385) 1.694 2.376 ( 1.150 0.000 -1.279) 1.720 2.396 ( 0.902 0.000 1.150) 1.462 2.409 ( 1.832 0.000 0.025) 1.832 2.412 ( 0.201 0.000 -0.469) 0.510 2.437 ( -1.391 0.000 -1.843) 2.309 2.555 ( 0.236 0.000 1.570) 1.588 2.585 ( -0.201 0.000 -1.450) 1.463 2.646 ( 2.488 0.000 2.278) 3.374 2.673 ( 4.101 0.000 1.962) 4.547 2.689 ( 3.980 0.000 -1.961) 4.437 2.706 ( 3.053 0.000 -1.419) 3.367 2.905 ( 2.257 0.000 0.441) 2.299 2.910 ( 2.498 0.000 -0.047) 2.498 2.979 ( -2.419 0.000 -0.018) 2.419 2.983 ( -2.430 0.000 -0.397) 2.462 3.107 ( -0.398 0.000 1.195) 1.259 3.128 ( -0.118 0.000 -0.976) 0.984 3.181 ( 1.315 0.000 1.460) 1.965 3.211 ( 0.860 0.000 -1.560) 1.782 3.275 ( -2.306 0.000 0.583) 2.378 3.278 ( -0.455 0.000 0.901) 1.010 3.285 ( -2.343 0.000 0.261) 2.358 3.306 ( -1.783 0.000 -1.246) 2.175 3.326 ( -1.714 0.000 1.064) 2.018 3.341 ( -1.961 0.000 -0.515) 2.028 3.455 ( 2.042 0.000 3.182) 3.781 3.514 ( 2.708 0.000 -2.859) 3.938 3.623 ( -0.261 0.000 1.775) 1.794 3.657 ( -0.558 0.000 -1.667) 1.758 5.580 ( -0.029 0.000 0.163) 0.166 5.582 ( 0.035 0.000 -0.090) 0.097 5.878 ( 0.374 0.000 0.078) 0.382 5.882 ( 0.337 0.000 -0.410) 0.530 7.149 ( 0.144 0.000 0.038) 0.149 7.150 ( 0.071 0.000 -0.046) 0.085 7.235 ( 0.447 0.000 0.973) 1.071 7.267 ( 0.484 0.000 -2.217) 2.269 7.325 ( -1.065 0.000 0.093) 1.070 7.332 ( -0.903 0.000 -0.633) 1.103 7.333 ( -0.059 0.000 0.270) 0.277 7.338 ( -0.089 0.000 -0.264) 0.278 7.514 ( 0.314 0.000 1.332) 1.369 7.535 ( -0.051 0.000 -0.700) 0.702 7.740 ( -0.428 0.000 2.495) 2.532 7.773 ( -1.629 0.000 -0.735) 1.787 ======================= Grid point 52 (21/27) ======================= q-point: ( 0.40 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.745 ( 6.332 0.000 8.810) 10.849 0.754 ( 8.574 0.000 4.509) 9.687 0.835 ( 4.463 0.000 -3.239) 5.514 0.849 ( -1.940 0.000 0.985) 2.176 0.851 ( -3.369 0.000 1.765) 3.804 0.862 ( -1.504 0.000 -0.187) 1.515 0.923 ( 6.201 0.000 -1.041) 6.288 0.944 ( -4.469 0.000 0.634) 4.514 0.956 ( -3.536 0.000 -0.540) 3.577 0.999 ( -0.156 0.000 -4.824) 4.827 1.116 ( 1.555 0.000 2.893) 3.285 1.142 ( 7.635 0.000 5.217) 9.247 1.180 ( -1.845 0.000 1.419) 2.328 1.182 ( -1.095 0.000 -2.356) 2.598 1.198 ( 4.637 0.000 0.070) 4.638 1.233 ( -3.073 0.000 -2.369) 3.880 1.250 ( -1.945 0.000 2.511) 3.176 1.276 ( 0.557 0.000 0.408) 0.690 1.312 ( 2.510 0.000 3.064) 3.961 1.333 ( 1.417 0.000 0.866) 1.661 1.402 ( 2.048 0.000 -0.077) 2.050 1.422 ( 0.274 0.000 -2.096) 2.114 1.502 ( 1.790 0.000 4.545) 4.884 1.530 ( -0.159 0.000 4.606) 4.608 1.584 ( 2.484 0.000 0.085) 2.486 1.663 ( -3.224 0.000 -4.227) 5.316 1.698 ( 1.156 0.000 3.771) 3.944 1.734 ( -0.187 0.000 0.767) 0.789 1.745 ( -2.576 0.000 4.109) 4.850 1.768 ( -2.613 0.000 -1.093) 2.832 1.784 ( 2.874 0.000 -3.097) 4.225 1.842 ( 1.674 0.000 3.199) 3.610 1.843 ( -1.621 0.000 -3.510) 3.866 1.897 ( 2.319 0.000 0.573) 2.389 1.910 ( -0.658 0.000 -2.873) 2.948 1.932 ( 0.173 0.000 -2.329) 2.335 1.943 ( -2.546 0.000 2.677) 3.695 1.973 ( -0.910 0.000 -0.972) 1.332 1.977 ( -3.034 0.000 0.767) 3.130 1.997 ( -3.068 0.000 -1.098) 3.259 2.017 ( -0.070 0.000 -1.620) 1.621 2.045 ( -2.649 0.000 -2.999) 4.002 2.067 ( -1.054 0.000 -1.954) 2.220 2.077 ( -1.902 0.000 -2.473) 3.120 2.172 ( -1.964 0.000 -0.428) 2.011 2.181 ( -2.479 0.000 -1.032) 2.686 2.187 ( 2.135 0.000 0.886) 2.312 2.191 ( 2.181 0.000 0.619) 2.267 2.238 ( -0.125 0.000 0.068) 0.142 2.255 ( -1.129 0.000 -1.565) 1.930 2.347 ( 0.289 0.000 -1.415) 1.444 2.363 ( -1.261 0.000 -2.823) 3.092 2.416 ( 0.803 0.000 0.915) 1.218 2.420 ( 0.385 0.000 0.519) 0.647 2.449 ( 1.394 0.000 0.956) 1.690 2.453 ( 1.003 0.000 0.747) 1.250 2.562 ( 0.603 0.000 0.622) 0.867 2.577 ( -0.642 0.000 -0.843) 1.060 2.702 ( 2.750 0.000 2.857) 3.966 2.730 ( 0.374 0.000 0.195) 0.422 2.770 ( 4.520 0.000 0.658) 4.568 2.782 ( 3.522 0.000 -0.560) 3.567 2.915 ( -3.261 0.000 -0.044) 3.261 2.918 ( -3.370 0.000 -0.322) 3.386 2.935 ( 0.467 0.000 0.764) 0.895 2.939 ( 0.118 0.000 0.328) 0.349 3.118 ( 0.924 0.000 0.955) 1.329 3.130 ( -0.085 0.000 -0.115) 0.143 3.218 ( 2.082 0.000 0.858) 2.252 3.231 ( -1.033 0.000 -0.165) 1.046 3.234 ( 1.133 0.000 -0.766) 1.368 3.239 ( -1.683 0.000 -0.799) 1.863 3.284 ( -1.901 0.000 0.473) 1.959 3.289 ( 1.195 0.000 0.570) 1.324 3.294 ( -2.278 0.000 -0.465) 2.326 3.302 ( 0.188 0.000 -0.747) 0.770 3.485 ( 1.436 0.000 2.672) 3.033 3.521 ( -1.490 0.000 -0.576) 1.598 3.623 ( 0.461 0.000 -0.028) 0.462 3.639 ( -0.995 0.000 -1.361) 1.686 5.579 ( 0.019 0.000 0.163) 0.164 5.581 ( -0.123 0.000 -0.023) 0.125 5.886 ( 0.330 0.000 0.025) 0.331 5.888 ( 0.167 0.000 -0.168) 0.237 7.152 ( 0.090 0.000 0.018) 0.092 7.152 ( 0.061 0.000 -0.029) 0.068 7.252 ( 1.062 0.000 0.297) 1.103 7.271 ( -0.449 0.000 -1.447) 1.515 7.305 ( -0.347 0.000 -0.596) 0.690 7.313 ( -0.835 0.000 -1.336) 1.576 7.333 ( 0.066 0.000 0.111) 0.129 7.335 ( -0.168 0.000 -0.159) 0.231 7.522 ( 0.454 0.000 1.118) 1.207 7.531 ( -0.357 0.000 0.319) 0.479 7.736 ( 0.115 0.000 1.528) 1.532 7.746 ( -0.921 0.000 0.537) 1.066 ======================= Grid point 55 (22/27) ======================= q-point: ( 0.00 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.506 ( 0.000 7.047 6.159) 9.359 0.612 ( 0.000 5.913 -2.965) 6.615 0.616 ( 0.000 7.371 7.189) 10.297 0.762 ( 0.000 6.918 -6.317) 9.368 0.890 ( 0.000 -0.505 2.887) 2.930 0.891 ( 0.000 4.527 8.506) 9.636 0.928 ( 0.000 0.387 -0.443) 0.588 0.960 ( 0.000 -3.617 3.232) 4.851 0.992 ( 0.000 -4.041 -3.125) 5.109 1.005 ( 0.000 -3.815 0.247) 3.823 1.065 ( 0.000 0.283 3.362) 3.374 1.098 ( 0.000 -4.228 -0.130) 4.230 1.120 ( 0.000 -0.791 1.819) 1.983 1.153 ( 0.000 -1.455 1.060) 1.800 1.190 ( 0.000 -2.775 1.177) 3.014 1.218 ( 0.000 -1.517 -1.357) 2.035 1.227 ( 0.000 -1.803 -1.404) 2.285 1.272 ( 0.000 3.208 -7.412) 8.077 1.293 ( 0.000 1.793 5.185) 5.487 1.333 ( 0.000 1.385 1.164) 1.809 1.371 ( 0.000 3.629 2.438) 4.372 1.398 ( 0.000 2.484 -0.353) 2.509 1.465 ( 0.000 5.599 1.442) 5.782 1.512 ( 0.000 5.865 -3.138) 6.652 1.628 ( 0.000 -1.013 4.371) 4.487 1.663 ( 0.000 -1.707 0.222) 1.721 1.691 ( 0.000 -2.997 0.226) 3.005 1.725 ( 0.000 -2.142 -1.887) 2.854 1.776 ( 0.000 0.226 -2.154) 2.166 1.783 ( 0.000 1.379 -2.796) 3.118 1.814 ( 0.000 -0.645 1.436) 1.574 1.823 ( 0.000 -0.941 0.246) 0.973 1.837 ( 0.000 -0.578 -0.139) 0.595 1.878 ( 0.000 -3.134 0.602) 3.192 1.894 ( 0.000 -1.348 -3.473) 3.725 1.921 ( 0.000 -4.464 -1.308) 4.652 1.967 ( 0.000 -5.481 0.666) 5.521 1.975 ( 0.000 -2.534 2.318) 3.434 2.006 ( 0.000 -5.611 0.336) 5.621 2.009 ( 0.000 -4.382 0.355) 4.397 2.014 ( 0.000 -4.534 -0.817) 4.607 2.047 ( 0.000 -5.638 -3.248) 6.507 2.134 ( 0.000 2.869 -0.190) 2.876 2.167 ( 0.000 1.351 -3.032) 3.319 2.180 ( 0.000 0.057 0.232) 0.239 2.185 ( 0.000 0.341 0.552) 0.649 2.200 ( 0.000 2.088 -1.381) 2.504 2.206 ( 0.000 1.219 -2.560) 2.836 2.309 ( 0.000 0.218 0.801) 0.830 2.314 ( 0.000 -0.839 1.846) 2.028 2.327 ( 0.000 3.109 -0.010) 3.109 2.353 ( 0.000 0.532 -1.028) 1.158 2.388 ( 0.000 0.215 1.008) 1.031 2.422 ( 0.000 -0.054 -1.929) 1.930 2.463 ( 0.000 2.493 2.121) 3.273 2.492 ( 0.000 3.147 -1.006) 3.304 2.552 ( 0.000 -1.112 0.486) 1.213 2.570 ( 0.000 -0.518 -1.422) 1.513 2.596 ( 0.000 0.166 1.633) 1.641 2.618 ( 0.000 0.454 -0.643) 0.787 2.685 ( 0.000 1.511 -0.730) 1.678 2.689 ( 0.000 0.768 -0.824) 1.126 2.870 ( 0.000 0.956 1.225) 1.554 2.894 ( 0.000 0.719 -1.010) 1.240 3.029 ( 0.000 2.088 1.025) 2.326 3.052 ( 0.000 2.684 -1.247) 2.960 3.120 ( 0.000 -0.075 0.777) 0.781 3.134 ( 0.000 -0.009 -0.763) 0.763 3.166 ( 0.000 0.102 0.893) 0.899 3.191 ( 0.000 -0.660 -1.760) 1.879 3.290 ( 0.000 0.066 -0.146) 0.160 3.291 ( 0.000 -0.077 -0.256) 0.267 3.334 ( 0.000 0.278 1.505) 1.531 3.347 ( 0.000 0.757 0.790) 1.095 3.387 ( 0.000 2.484 1.023) 2.687 3.405 ( 0.000 2.623 -0.361) 2.648 3.422 ( 0.000 0.173 0.567) 0.593 3.451 ( 0.000 0.599 -2.222) 2.301 3.577 ( 0.000 -4.057 2.113) 4.574 3.613 ( 0.000 -4.110 -1.486) 4.371 5.618 ( 0.000 3.304 -0.005) 3.304 5.618 ( 0.000 3.409 -0.039) 3.409 5.826 ( 0.000 -4.101 -0.061) 4.101 5.827 ( 0.000 -4.235 -0.153) 4.238 7.170 ( 0.000 1.345 -0.063) 1.347 7.172 ( 0.000 1.557 -0.253) 1.577 7.231 ( 0.000 0.532 0.856) 1.008 7.255 ( 0.000 -0.120 -1.530) 1.534 7.332 ( 0.000 0.816 0.467) 0.940 7.345 ( 0.000 1.189 -0.773) 1.418 7.368 ( 0.000 0.736 -0.198) 0.763 7.368 ( 0.000 0.946 -0.099) 0.951 7.524 ( 0.000 1.197 0.791) 1.435 7.540 ( 0.000 0.514 -0.854) 0.997 7.706 ( 0.000 -3.084 2.456) 3.942 7.734 ( 0.000 -4.489 -0.202) 4.494 ======================= Grid point 56 (23/27) ======================= q-point: ( 0.20 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.541 ( 4.934 2.917 6.337) 8.545 0.646 ( 3.377 -0.023 -2.182) 4.021 0.710 ( 6.597 5.492 5.864) 10.396 0.836 ( 5.430 5.441 -4.959) 9.148 0.868 ( -0.989 -0.352 1.346) 1.707 0.882 ( -2.394 -1.636 -0.405) 2.928 0.935 ( -0.017 -1.161 2.967) 3.186 0.974 ( -1.349 -1.260 -0.971) 2.086 1.001 ( 4.993 2.866 5.180) 7.745 1.043 ( -0.505 0.190 2.193) 2.258 1.071 ( 3.544 -1.750 2.369) 4.608 1.089 ( -1.168 -2.591 1.266) 3.111 1.116 ( -0.609 -0.589 -0.709) 1.105 1.132 ( -0.909 -2.707 -0.152) 2.859 1.167 ( -1.274 -3.548 0.535) 3.808 1.187 ( -2.345 -3.308 -0.766) 4.127 1.261 ( 0.967 0.523 1.750) 2.067 1.279 ( 2.033 2.968 0.599) 3.647 1.299 ( 0.035 1.535 0.105) 1.539 1.320 ( -0.220 2.784 -1.696) 3.268 1.405 ( 1.947 3.234 0.722) 3.843 1.449 ( 4.778 2.930 -1.529) 5.810 1.480 ( 1.976 4.192 2.976) 5.508 1.526 ( 1.219 3.854 -1.409) 4.281 1.607 ( -1.776 -0.025 3.966) 4.346 1.648 ( -1.249 -1.780 0.125) 2.178 1.701 ( 0.488 -2.143 0.433) 2.240 1.728 ( 0.394 -2.482 -2.238) 3.365 1.765 ( -1.290 -0.114 -1.586) 2.047 1.784 ( -1.535 -1.489 0.022) 2.139 1.806 ( 1.156 1.135 -1.048) 1.930 1.824 ( -1.296 -0.903 -0.231) 1.596 1.870 ( 1.183 -0.319 1.422) 1.877 1.873 ( -0.024 -3.613 0.935) 3.732 1.892 ( -0.408 1.252 -0.570) 1.435 1.915 ( -1.772 -3.743 -1.125) 4.291 1.924 ( -0.545 -2.560 -1.114) 2.844 1.935 ( -0.579 -2.876 -1.495) 3.293 1.983 ( -0.122 -3.490 0.085) 3.493 1.999 ( -0.415 -3.195 -1.341) 3.490 2.050 ( 1.320 -2.254 1.581) 3.054 2.092 ( -0.228 -2.110 -2.219) 3.070 2.120 ( -1.378 1.042 -0.522) 1.805 2.138 ( -2.094 1.012 -1.548) 2.794 2.149 ( -2.552 0.813 0.073) 2.680 2.177 ( 1.046 -1.009 -1.964) 2.443 2.201 ( -0.259 1.707 0.484) 1.794 2.229 ( 1.461 -0.260 -1.990) 2.483 2.278 ( -1.443 1.812 0.410) 2.352 2.293 ( -1.755 1.927 -0.846) 2.740 2.348 ( 1.294 -0.127 0.785) 1.519 2.355 ( -0.164 -0.512 0.336) 0.634 2.374 ( -0.443 -0.325 0.342) 0.647 2.397 ( -1.753 -0.003 -2.444) 3.008 2.455 ( -0.319 1.381 1.306) 1.927 2.470 ( -1.297 2.075 -0.046) 2.447 2.564 ( 0.701 0.237 0.317) 0.805 2.573 ( 0.261 -0.127 -0.555) 0.626 2.631 ( 1.926 -0.654 2.778) 3.443 2.675 ( 2.979 -1.147 -1.180) 3.403 2.710 ( 2.779 1.657 0.104) 3.237 2.725 ( 3.193 1.023 -1.182) 3.555 2.881 ( 0.754 -0.820 1.271) 1.690 2.902 ( 0.507 -0.533 -0.800) 1.087 3.020 ( -0.648 2.918 1.173) 3.211 3.043 ( -0.836 3.228 -1.055) 3.498 3.108 ( -0.677 0.273 1.094) 1.316 3.128 ( -0.352 0.052 -0.987) 1.049 3.184 ( 1.571 0.257 0.824) 1.793 3.205 ( 1.090 -0.413 -1.353) 1.786 3.274 ( -1.523 -0.252 0.278) 1.568 3.280 ( -0.735 -0.271 -0.326) 0.848 3.312 ( -1.646 1.222 0.595) 2.135 3.315 ( -1.717 2.297 0.344) 2.888 3.360 ( -1.940 1.752 0.177) 2.620 3.361 ( -2.546 2.735 -0.217) 3.743 3.448 ( 1.410 -0.240 2.235) 2.653 3.493 ( 1.552 -1.585 -2.290) 3.188 3.576 ( -0.120 -3.952 1.760) 4.328 3.609 ( -0.470 -4.057 -1.574) 4.377 5.620 ( 0.158 3.560 0.052) 3.564 5.621 ( 0.222 3.440 -0.008) 3.447 5.831 ( 0.467 -4.012 -0.019) 4.039 5.832 ( 0.439 -4.190 -0.191) 4.217 7.176 ( 0.504 1.835 0.068) 1.904 7.182 ( 0.721 2.150 -0.624) 2.352 7.236 ( 0.548 0.291 0.519) 0.809 7.258 ( 0.329 -0.430 -1.570) 1.660 7.324 ( -0.689 0.430 0.152) 0.826 7.331 ( -1.219 0.914 -0.611) 1.642 7.355 ( -1.113 0.453 -0.164) 1.212 7.358 ( -0.853 0.795 -0.420) 1.239 7.530 ( 0.501 1.427 1.095) 1.867 7.546 ( 0.352 0.961 -0.391) 1.096 7.700 ( -0.450 -3.170 2.054) 3.804 7.717 ( -1.196 -4.219 0.427) 4.406 ======================= Grid point 57 (24/27) ======================= q-point: ( 0.40 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.683 ( 7.561 -1.993 3.714) 8.656 0.737 ( 4.838 -2.707 -0.133) 5.546 0.804 ( -2.591 -1.197 0.941) 3.005 0.820 ( -3.054 -1.537 0.184) 3.424 0.853 ( 3.649 1.855 4.114) 5.803 0.905 ( 0.055 2.080 1.624) 2.640 0.929 ( -0.608 0.484 -0.310) 0.836 0.964 ( -1.155 1.028 -1.720) 2.313 1.010 ( 0.403 1.713 4.337) 4.680 1.060 ( -1.937 -0.579 2.706) 3.378 1.082 ( 2.226 -0.233 -0.964) 2.437 1.118 ( 0.153 -4.431 -0.468) 4.459 1.122 ( 0.586 -3.071 0.030) 3.127 1.146 ( -1.141 -2.856 -1.040) 3.247 1.155 ( 0.527 -2.095 -0.649) 2.256 1.156 ( 1.833 -2.260 0.095) 2.912 1.243 ( 0.035 1.729 2.532) 3.067 1.276 ( -2.080 2.726 -1.308) 3.670 1.341 ( 2.580 1.964 1.670) 3.647 1.355 ( 1.776 1.149 -0.379) 2.149 1.474 ( 3.772 2.405 2.678) 5.214 1.509 ( 1.731 4.347 0.610) 4.718 1.536 ( -0.651 2.034 2.015) 2.936 1.548 ( 1.589 1.431 2.240) 3.097 1.575 ( 0.270 0.718 2.477) 2.593 1.625 ( -1.527 -1.486 -1.012) 2.359 1.705 ( -0.282 -1.316 -0.246) 1.368 1.722 ( -1.963 -1.809 -1.315) 2.975 1.737 ( -0.808 -1.520 2.060) 2.685 1.751 ( -0.143 -0.656 -1.261) 1.429 1.780 ( -1.539 -0.894 -0.552) 1.864 1.785 ( -1.091 -1.428 -1.930) 2.637 1.863 ( 1.138 0.708 2.116) 2.505 1.898 ( 0.383 0.278 0.589) 0.756 1.910 ( 0.576 -1.283 0.626) 1.539 1.932 ( 2.389 0.172 -0.963) 2.581 1.937 ( 0.082 -0.714 -0.561) 0.912 1.962 ( 2.056 1.111 -0.943) 2.520 1.978 ( 0.405 -1.030 -0.964) 1.467 1.995 ( 0.050 -0.644 -1.910) 2.016 2.049 ( -0.503 0.220 -0.560) 0.784 2.060 ( -1.163 0.193 -1.707) 2.074 2.068 ( -3.185 1.526 -0.438) 3.559 2.078 ( -3.135 2.136 -1.863) 4.227 2.139 ( 0.485 -0.618 1.208) 1.441 2.172 ( -2.501 1.222 -1.906) 3.374 2.206 ( 0.566 -0.438 -0.267) 0.764 2.223 ( 0.253 -1.507 -2.081) 2.581 2.267 ( -0.297 2.911 -0.199) 2.933 2.276 ( -0.637 3.385 -0.941) 3.570 2.349 ( 0.169 -0.532 -0.600) 0.819 2.362 ( -0.981 -0.559 -1.847) 2.164 2.384 ( 1.841 -1.836 1.147) 2.842 2.394 ( 1.423 -1.807 0.066) 2.301 2.441 ( -1.002 -0.758 0.708) 1.441 2.450 ( -0.954 -0.372 -0.064) 1.026 2.573 ( 0.233 1.049 0.549) 1.206 2.576 ( 0.011 0.160 0.080) 0.179 2.663 ( 1.465 -2.448 2.222) 3.616 2.688 ( -0.740 -2.625 -0.165) 2.733 2.794 ( 4.272 1.282 0.766) 4.525 2.805 ( 4.115 0.765 -0.301) 4.197 2.871 ( -2.131 -1.132 0.987) 2.607 2.885 ( -2.568 -0.950 -0.412) 2.768 3.017 ( 0.375 4.215 0.850) 4.316 3.027 ( -0.553 4.334 -0.234) 4.376 3.106 ( 0.488 -0.699 1.102) 1.394 3.119 ( -0.600 -0.668 -0.220) 0.924 3.220 ( 1.253 0.159 -0.005) 1.263 3.225 ( 1.376 0.010 -0.665) 1.528 3.242 ( -0.998 0.446 0.621) 1.258 3.265 ( -1.125 0.263 -1.472) 1.871 3.293 ( 0.081 1.299 0.726) 1.491 3.305 ( -0.060 1.830 -0.728) 1.970 3.309 ( -1.779 1.877 0.608) 2.657 3.321 ( -1.413 1.442 -0.488) 2.077 3.470 ( 1.042 -0.894 2.050) 2.468 3.495 ( -1.074 -1.747 -0.209) 2.061 3.578 ( 0.491 -3.833 0.045) 3.865 3.594 ( -0.909 -3.864 -1.254) 4.163 5.623 ( 0.115 3.833 0.113) 3.836 5.624 ( 0.061 3.759 0.030) 3.759 5.840 ( 0.324 -3.967 0.015) 3.980 5.841 ( 0.279 -4.044 -0.045) 4.054 7.186 ( 0.462 2.640 0.009) 2.681 7.192 ( 0.055 2.947 -0.557) 2.999 7.253 ( 1.016 0.081 -0.226) 1.044 7.266 ( 0.142 -0.539 -1.497) 1.597 7.306 ( -0.684 0.422 -0.285) 0.853 7.311 ( -0.637 -0.052 -0.952) 1.147 7.333 ( -0.584 -0.255 0.148) 0.654 7.339 ( -0.865 0.024 -0.509) 1.004 7.541 ( 0.487 1.781 1.161) 2.181 7.548 ( -0.150 1.645 0.508) 1.729 7.693 ( -0.057 -3.457 1.399) 3.730 7.698 ( -0.565 -3.861 0.959) 4.018 ======================= Grid point 60 (25/27) ======================= q-point: ( 0.00 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.643 ( 0.000 -3.132 1.323) 3.400 0.643 ( 0.000 3.132 1.323) 3.400 0.792 ( 0.000 -5.059 4.923) 7.058 0.792 ( 0.000 5.059 4.923) 7.058 0.882 ( 0.000 -1.227 2.074) 2.409 0.882 ( 0.000 1.227 2.074) 2.409 0.942 ( 0.000 -1.464 -2.168) 2.617 0.942 ( 0.000 1.464 -2.168) 2.617 0.974 ( 0.000 -1.896 -1.312) 2.306 0.974 ( 0.000 1.896 -1.312) 2.306 1.041 ( 0.000 -2.387 -2.946) 3.792 1.041 ( 0.000 2.387 -2.946) 3.792 1.127 ( 0.000 -1.424 4.561) 4.778 1.127 ( 0.000 1.424 4.561) 4.778 1.183 ( 0.000 -1.255 -0.710) 1.442 1.183 ( 0.000 1.255 -0.710) 1.442 1.250 ( 0.000 -7.447 3.940) 8.425 1.250 ( 0.000 7.447 3.940) 8.425 1.336 ( 0.000 -0.020 1.027) 1.027 1.336 ( 0.000 0.020 1.027) 1.027 1.433 ( 0.000 -0.173 -0.327) 0.370 1.433 ( 0.000 0.173 -0.327) 0.370 1.548 ( 0.000 -2.031 1.457) 2.499 1.548 ( 0.000 2.031 1.457) 2.499 1.626 ( 0.000 -2.289 0.101) 2.292 1.626 ( 0.000 2.289 0.101) 2.292 1.691 ( 0.000 -0.341 -1.789) 1.821 1.691 ( 0.000 0.341 -1.789) 1.821 1.758 ( 0.000 -0.791 -2.392) 2.519 1.758 ( 0.000 0.791 -2.392) 2.519 1.807 ( 0.000 -0.936 -0.664) 1.148 1.807 ( 0.000 0.936 -0.664) 1.148 1.845 ( 0.000 -0.325 -0.299) 0.442 1.845 ( 0.000 0.325 -0.299) 0.442 1.892 ( 0.000 -3.869 1.103) 4.023 1.892 ( 0.000 3.869 1.103) 4.023 1.902 ( 0.000 -3.652 -0.728) 3.724 1.902 ( 0.000 3.652 -0.728) 3.724 1.941 ( 0.000 -1.213 -1.847) 2.209 1.941 ( 0.000 1.213 -1.847) 2.209 1.970 ( 0.000 -0.993 -0.453) 1.092 1.970 ( 0.000 0.993 -0.453) 1.092 2.179 ( 0.000 -0.192 -0.794) 0.817 2.179 ( 0.000 0.192 -0.794) 0.817 2.188 ( 0.000 -0.861 0.520) 1.006 2.188 ( 0.000 0.861 0.520) 1.006 2.226 ( 0.000 -0.123 -2.961) 2.963 2.226 ( 0.000 0.123 -2.961) 2.963 2.300 ( 0.000 -0.145 0.744) 0.758 2.300 ( 0.000 0.145 0.744) 0.758 2.370 ( 0.000 -0.980 1.141) 1.504 2.370 ( 0.000 0.980 1.141) 1.504 2.395 ( 0.000 -2.205 -1.341) 2.581 2.395 ( 0.000 2.205 -1.341) 2.581 2.501 ( 0.000 -1.211 1.431) 1.875 2.501 ( 0.000 1.211 1.431) 1.875 2.567 ( 0.000 -0.775 -0.072) 0.778 2.567 ( 0.000 0.775 -0.072) 0.778 2.612 ( 0.000 -0.776 0.357) 0.854 2.612 ( 0.000 0.776 0.357) 0.854 2.690 ( 0.000 -0.234 -0.885) 0.915 2.690 ( 0.000 0.234 -0.885) 0.915 2.898 ( 0.000 -0.683 0.123) 0.694 2.898 ( 0.000 0.683 0.123) 0.694 3.072 ( 0.000 -1.114 0.826) 1.387 3.072 ( 0.000 1.114 0.826) 1.387 3.128 ( 0.000 -0.636 -0.712) 0.955 3.128 ( 0.000 0.636 -0.712) 0.955 3.176 ( 0.000 -0.705 -0.765) 1.040 3.176 ( 0.000 0.705 -0.765) 1.040 3.289 ( 0.000 -0.008 -0.178) 0.179 3.289 ( 0.000 0.008 -0.178) 0.179 3.351 ( 0.000 -0.658 1.355) 1.507 3.351 ( 0.000 0.658 1.355) 1.507 3.430 ( 0.000 -0.645 -1.350) 1.497 3.430 ( 0.000 0.645 -1.350) 1.497 3.468 ( 0.000 -3.968 1.613) 4.284 3.468 ( 0.000 3.968 1.613) 4.284 3.509 ( 0.000 -4.001 -0.973) 4.118 3.509 ( 0.000 4.001 -0.973) 4.118 5.716 ( 0.000 -4.578 -0.044) 4.578 5.716 ( 0.000 4.578 -0.044) 4.578 5.718 ( 0.000 -4.548 -0.129) 4.550 5.718 ( 0.000 4.548 -0.129) 4.550 7.187 ( 0.000 -0.160 -0.377) 0.409 7.187 ( 0.000 0.160 -0.377) 0.409 7.253 ( 0.000 -0.683 -0.019) 0.684 7.253 ( 0.000 0.683 -0.019) 0.684 7.359 ( 0.000 -1.032 -0.316) 1.079 7.359 ( 0.000 1.032 -0.316) 1.079 7.371 ( 0.000 -0.519 -0.470) 0.700 7.371 ( 0.000 0.519 -0.470) 0.700 7.549 ( 0.000 -0.389 -0.071) 0.396 7.549 ( 0.000 0.389 -0.071) 0.396 7.662 ( 0.000 -0.630 1.663) 1.778 7.662 ( 0.000 0.630 1.663) 1.778 ======================= Grid point 62 (26/27) ======================= q-point: ( 0.20 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.635 ( 0.313 -3.016 0.735) 3.120 0.635 ( 0.313 3.016 0.735) 3.120 0.814 ( 2.041 -3.887 4.361) 6.189 0.814 ( 2.041 3.887 4.361) 6.189 0.876 ( -0.641 -1.865 2.432) 3.130 0.876 ( -0.641 1.865 2.432) 3.130 0.945 ( 0.302 -2.736 -3.864) 4.744 0.945 ( 0.302 2.736 -3.864) 4.744 0.997 ( 1.288 -0.696 3.128) 3.453 0.997 ( 1.288 0.696 3.128) 3.453 1.066 ( 1.676 -2.212 -0.707) 2.863 1.066 ( 1.676 2.212 -0.707) 2.863 1.100 ( -0.491 -0.924 0.403) 1.121 1.100 ( -0.491 0.924 0.403) 1.121 1.155 ( -2.046 -1.009 -1.768) 2.886 1.155 ( -2.046 1.009 -1.768) 2.886 1.300 ( 0.352 -1.855 3.367) 3.860 1.300 ( 0.352 1.855 3.367) 3.860 1.356 ( 3.475 -2.098 2.054) 4.549 1.356 ( 3.475 2.098 2.054) 4.549 1.497 ( 3.600 -1.696 0.978) 4.098 1.497 ( 3.600 1.696 0.978) 4.098 1.517 ( -0.454 -3.639 -0.045) 3.667 1.517 ( -0.454 3.639 -0.045) 3.667 1.618 ( -1.021 -1.668 1.041) 2.215 1.618 ( -1.021 1.668 1.041) 2.215 1.665 ( -0.596 -2.059 -1.525) 2.630 1.665 ( -0.596 2.058 -1.525) 2.630 1.750 ( -1.825 -1.599 -1.595) 2.904 1.750 ( -1.825 1.599 -1.595) 2.904 1.813 ( -0.158 -0.427 -0.800) 0.920 1.813 ( -0.158 0.427 -0.800) 0.920 1.852 ( 0.823 -0.124 -0.166) 0.849 1.852 ( 0.823 0.124 -0.166) 0.849 1.888 ( 0.331 -0.127 -1.457) 1.500 1.888 ( 0.331 0.127 -1.457) 1.500 1.925 ( 1.355 -1.491 1.517) 2.522 1.925 ( 1.355 1.491 1.517) 2.522 1.946 ( 1.206 -2.085 -0.729) 2.516 1.946 ( 1.206 2.085 -0.729) 2.516 2.021 ( 4.257 -1.893 -1.200) 4.811 2.021 ( 4.257 1.893 -1.200) 4.811 2.136 ( -2.895 -0.341 -0.164) 2.920 2.136 ( -2.895 0.341 -0.164) 2.920 2.188 ( -2.063 -0.747 -2.345) 3.211 2.188 ( -2.063 0.747 -2.345) 3.211 2.210 ( -0.245 -0.257 -0.726) 0.808 2.210 ( -0.245 0.257 -0.726) 0.808 2.307 ( 0.669 -0.638 0.206) 0.947 2.307 ( 0.669 0.638 0.206) 0.947 2.354 ( -1.125 -0.483 0.951) 1.550 2.354 ( -1.125 0.483 0.951) 1.550 2.380 ( -1.182 -1.335 -1.371) 2.249 2.380 ( -1.182 1.335 -1.371) 2.249 2.476 ( -1.537 -0.710 0.874) 1.905 2.476 ( -1.537 0.710 0.874) 1.905 2.587 ( 0.817 -1.276 0.749) 1.690 2.587 ( 0.817 1.276 0.749) 1.690 2.630 ( 0.886 -2.079 0.174) 2.267 2.630 ( 0.886 2.079 0.174) 2.267 2.733 ( 3.678 -0.252 -0.458) 3.715 2.733 ( 3.678 0.252 -0.458) 3.715 2.885 ( -0.758 -0.825 0.150) 1.130 2.885 ( -0.758 0.825 0.150) 1.130 3.067 ( -0.371 -0.871 0.787) 1.232 3.067 ( -0.371 0.871 0.787) 1.232 3.125 ( -0.324 -0.661 -0.273) 0.785 3.125 ( -0.324 0.661 -0.273) 0.785 3.193 ( 1.441 -0.588 -0.574) 1.659 3.193 ( 1.441 0.588 -0.574) 1.659 3.272 ( -1.245 -0.195 -0.284) 1.292 3.272 ( -1.245 0.195 -0.284) 1.292 3.342 ( -0.767 -0.760 1.088) 1.533 3.342 ( -0.767 0.760 1.088) 1.533 3.401 ( -2.513 -0.663 -0.886) 2.746 3.401 ( -2.513 0.663 -0.886) 2.746 3.473 ( 0.364 -2.500 0.924) 2.690 3.473 ( 0.364 2.500 0.924) 2.690 3.510 ( -0.018 -3.247 -0.690) 3.320 3.510 ( -0.018 3.247 -0.690) 3.320 5.721 ( 0.442 -4.835 0.016) 4.855 5.721 ( 0.442 4.835 0.016) 4.855 5.723 ( 0.453 -4.825 -0.083) 4.847 5.723 ( 0.453 4.825 -0.083) 4.847 7.203 ( 1.368 -0.362 -0.518) 1.507 7.203 ( 1.368 0.362 -0.518) 1.507 7.251 ( -0.051 -0.643 -0.420) 0.770 7.251 ( -0.051 0.643 -0.420) 0.770 7.345 ( -1.247 -1.014 -0.072) 1.609 7.345 ( -1.247 1.014 -0.072) 1.609 7.357 ( -1.337 -0.828 -0.684) 1.715 7.357 ( -1.337 0.828 -0.684) 1.715 7.562 ( 1.232 -0.500 0.294) 1.361 7.562 ( 1.232 0.500 0.294) 1.361 7.649 ( -1.181 -0.295 1.649) 2.049 7.649 ( -1.181 0.295 1.649) 2.049 ======================= Grid point 64 (27/27) ======================= q-point: ( 0.40 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.688 ( 4.668 -1.815 0.165) 5.011 0.688 ( 4.668 1.815 0.165) 5.011 0.794 ( -4.632 -0.793 0.239) 4.705 0.794 ( -4.632 0.793 0.239) 4.705 0.904 ( 3.437 -2.126 3.988) 5.678 0.904 ( 3.437 2.126 3.988) 5.678 0.950 ( -0.442 -2.412 0.359) 2.478 0.950 ( -0.442 2.412 0.359) 2.478 1.021 ( 1.272 -3.198 3.695) 5.049 1.021 ( 1.272 3.198 3.695) 5.049 1.056 ( -1.799 -2.613 3.125) 4.453 1.056 ( -1.799 2.613 3.125) 4.453 1.118 ( 0.906 -1.607 -2.656) 3.234 1.118 ( 0.906 1.607 -2.656) 3.234 1.136 ( -0.030 -0.957 -2.913) 3.066 1.136 ( -0.030 0.957 -2.913) 3.066 1.308 ( 1.313 -2.540 0.429) 2.891 1.308 ( 1.313 2.540 0.429) 2.891 1.355 ( -2.655 -1.179 -0.474) 2.943 1.355 ( -2.655 1.179 -0.474) 2.943 1.535 ( 2.244 -2.219 3.360) 4.610 1.535 ( 2.244 2.219 3.360) 4.610 1.561 ( -0.021 -0.720 2.620) 2.717 1.561 ( -0.021 0.720 2.620) 2.717 1.614 ( 1.795 -1.817 -0.064) 2.555 1.614 ( 1.795 1.817 -0.064) 2.555 1.670 ( -2.412 -2.028 0.908) 3.279 1.670 ( -2.412 2.028 0.908) 3.279 1.719 ( 2.678 -0.611 -1.615) 3.187 1.719 ( 2.678 0.611 -1.615) 3.187 1.789 ( -2.501 -1.010 -1.665) 3.170 1.789 ( -2.501 1.010 -1.665) 3.170 1.876 ( 0.968 -0.985 -1.401) 1.967 1.876 ( 0.968 0.985 -1.401) 1.967 1.891 ( -0.268 -0.344 -1.598) 1.657 1.891 ( -0.268 0.344 -1.598) 1.657 1.956 ( 2.829 -1.572 1.840) 3.723 1.956 ( 2.829 1.572 1.840) 3.723 1.994 ( 1.089 -1.285 2.466) 2.986 1.994 ( 1.089 1.285 2.466) 2.986 2.072 ( -1.213 -0.518 -1.526) 2.017 2.072 ( -1.213 0.518 -1.526) 2.017 2.080 ( -0.802 -1.773 -1.482) 2.446 2.080 ( -0.802 1.773 -1.482) 2.446 2.171 ( 1.247 -2.086 -1.545) 2.880 2.171 ( 1.247 2.086 -1.545) 2.880 2.198 ( -0.940 -0.959 -1.282) 1.856 2.198 ( -0.940 0.959 -1.282) 1.856 2.322 ( 0.929 -1.081 -0.233) 1.445 2.322 ( 0.929 1.081 -0.233) 1.445 2.340 ( -0.523 -0.402 -0.163) 0.680 2.340 ( -0.523 0.402 -0.163) 0.680 2.367 ( 0.934 -0.971 -0.888) 1.614 2.367 ( 0.934 0.971 -0.888) 1.614 2.428 ( -3.580 -0.614 0.298) 3.645 2.428 ( -3.580 0.614 0.298) 3.645 2.601 ( 1.132 -1.260 0.980) 1.957 2.601 ( 1.132 1.260 0.980) 1.957 2.628 ( -1.056 -1.939 0.658) 2.304 2.628 ( -1.056 1.939 0.658) 2.304 2.812 ( 3.575 -0.147 0.167) 3.582 2.812 ( 3.575 0.147 0.167) 3.582 2.867 ( -1.620 -0.567 0.373) 1.756 2.867 ( -1.620 0.567 0.373) 1.756 3.073 ( 1.244 -0.597 0.566) 1.491 3.073 ( 1.244 0.597 0.566) 1.491 3.107 ( -1.555 -0.686 0.271) 1.721 3.107 ( -1.555 0.686 0.271) 1.721 3.226 ( 1.608 -0.264 -0.303) 1.658 3.226 ( 1.608 0.264 -0.303) 1.658 3.252 ( -0.849 -0.722 -0.403) 1.185 3.252 ( -0.849 0.722 -0.403) 1.185 3.328 ( -0.280 -0.822 0.467) 0.986 3.328 ( -0.280 0.822 0.467) 0.986 3.346 ( -2.238 -0.127 -0.397) 2.277 3.346 ( -2.238 0.127 -0.397) 2.277 3.485 ( 0.836 -2.358 0.238) 2.513 3.485 ( 0.836 2.358 0.238) 2.513 3.503 ( -0.739 -2.604 -0.244) 2.718 3.503 ( -0.739 2.604 -0.244) 2.718 5.730 ( 0.322 -2.228 0.064) 2.252 5.730 ( 0.322 2.228 0.064) 2.252 5.731 ( 0.247 -2.242 0.041) 2.256 5.731 ( 0.247 2.242 0.041) 2.256 7.234 ( 1.443 -0.618 -0.731) 1.731 7.234 ( 1.443 0.618 -0.731) 1.731 7.251 ( -0.126 -0.077 -0.976) 0.987 7.251 ( -0.126 0.077 -0.976) 0.987 7.319 ( -0.834 -0.821 0.076) 1.173 7.319 ( -0.834 0.821 0.076) 1.173 7.326 ( -1.337 -1.125 -0.666) 1.870 7.326 ( -1.337 1.125 -0.666) 1.870 7.592 ( 1.506 -0.523 0.901) 1.831 7.592 ( 1.506 0.523 0.901) 1.831 7.621 ( -1.398 -0.253 1.391) 1.989 7.621 ( -1.398 0.253 1.391) 1.989 =================== 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 3/9600 10.0 13.327 9.396 8.698 0.000 0.000 -0.000 3/9600 20.0 3.445 2.566 2.250 0.000 0.000 0.000 3/9600 30.0 1.784 1.391 1.190 0.000 0.000 0.000 3/9600 40.0 1.199 0.960 0.808 0.000 0.000 0.000 3/9600 50.0 0.908 0.742 0.616 0.000 0.000 0.000 3/9600 60.0 0.735 0.610 0.500 0.000 0.000 0.000 3/9600 70.0 0.619 0.522 0.422 0.000 0.000 0.000 3/9600 80.0 0.536 0.458 0.366 0.000 0.000 0.000 3/9600 90.0 0.473 0.410 0.324 0.000 0.000 0.000 3/9600 100.0 0.424 0.371 0.292 0.000 0.000 0.000 3/9600 110.0 0.385 0.340 0.265 0.000 0.000 0.000 3/9600 120.0 0.352 0.314 0.243 0.000 0.000 0.000 3/9600 130.0 0.325 0.292 0.225 0.000 0.000 0.000 3/9600 140.0 0.301 0.273 0.209 0.000 0.000 0.000 3/9600 150.0 0.281 0.257 0.195 0.000 0.000 0.000 3/9600 160.0 0.264 0.242 0.184 0.000 0.000 0.000 3/9600 170.0 0.248 0.229 0.173 0.000 0.000 0.000 3/9600 180.0 0.235 0.218 0.164 0.000 0.000 0.000 3/9600 190.0 0.222 0.207 0.155 0.000 0.000 0.000 3/9600 200.0 0.211 0.198 0.148 0.000 0.000 0.000 3/9600 210.0 0.201 0.189 0.141 0.000 0.000 0.000 3/9600 220.0 0.192 0.181 0.135 0.000 0.000 0.000 3/9600 230.0 0.184 0.174 0.129 0.000 0.000 0.000 3/9600 240.0 0.176 0.168 0.124 0.000 0.000 0.000 3/9600 250.0 0.169 0.161 0.119 0.000 0.000 0.000 3/9600 260.0 0.163 0.156 0.115 0.000 0.000 0.000 3/9600 270.0 0.157 0.150 0.111 0.000 0.000 0.000 3/9600 280.0 0.152 0.145 0.107 0.000 0.000 0.000 3/9600 290.0 0.146 0.141 0.104 0.000 0.000 0.000 3/9600 300.0 0.142 0.136 0.100 0.000 0.000 0.000 3/9600 310.0 0.137 0.132 0.097 0.000 0.000 0.000 3/9600 320.0 0.133 0.128 0.094 0.000 0.000 0.000 3/9600 330.0 0.129 0.125 0.091 0.000 0.000 0.000 3/9600 340.0 0.125 0.121 0.089 0.000 0.000 0.000 3/9600 350.0 0.122 0.118 0.086 0.000 0.000 0.000 3/9600 360.0 0.118 0.115 0.084 0.000 0.000 0.000 3/9600 370.0 0.115 0.112 0.082 0.000 0.000 0.000 3/9600 380.0 0.112 0.109 0.080 0.000 0.000 0.000 3/9600 390.0 0.109 0.107 0.078 0.000 0.000 0.000 3/9600 400.0 0.107 0.104 0.076 0.000 0.000 0.000 3/9600 410.0 0.104 0.102 0.074 0.000 0.000 0.000 3/9600 420.0 0.102 0.100 0.073 0.000 0.000 0.000 3/9600 430.0 0.099 0.098 0.071 0.000 0.000 0.000 3/9600 440.0 0.097 0.095 0.069 0.000 0.000 0.000 3/9600 450.0 0.095 0.093 0.068 0.000 0.000 0.000 3/9600 460.0 0.093 0.092 0.066 0.000 0.000 0.000 3/9600 470.0 0.091 0.090 0.065 0.000 0.000 0.000 3/9600 480.0 0.089 0.088 0.064 0.000 0.000 0.000 3/9600 490.0 0.087 0.086 0.063 0.000 0.000 0.000 3/9600 500.0 0.086 0.085 0.061 0.000 0.000 0.000 3/9600 510.0 0.084 0.083 0.060 0.000 0.000 0.000 3/9600 520.0 0.082 0.082 0.059 0.000 0.000 0.000 3/9600 530.0 0.081 0.080 0.058 0.000 0.000 0.000 3/9600 540.0 0.079 0.079 0.057 0.000 0.000 0.000 3/9600 550.0 0.078 0.077 0.056 0.000 0.000 0.000 3/9600 560.0 0.077 0.076 0.055 0.000 0.000 0.000 3/9600 570.0 0.075 0.075 0.054 0.000 0.000 0.000 3/9600 580.0 0.074 0.074 0.053 0.000 0.000 0.000 3/9600 590.0 0.073 0.072 0.052 0.000 0.000 0.000 3/9600 600.0 0.072 0.071 0.051 0.000 0.000 0.000 3/9600 610.0 0.070 0.070 0.051 0.000 0.000 0.000 3/9600 620.0 0.069 0.069 0.050 0.000 0.000 0.000 3/9600 630.0 0.068 0.068 0.049 0.000 0.000 0.000 3/9600 640.0 0.067 0.067 0.048 0.000 0.000 0.000 3/9600 650.0 0.066 0.066 0.048 0.000 0.000 0.000 3/9600 660.0 0.065 0.065 0.047 0.000 0.000 0.000 3/9600 670.0 0.064 0.064 0.046 0.000 0.000 0.000 3/9600 680.0 0.063 0.063 0.046 0.000 0.000 0.000 3/9600 690.0 0.062 0.062 0.045 0.000 0.000 0.000 3/9600 700.0 0.061 0.062 0.044 0.000 0.000 0.000 3/9600 710.0 0.061 0.061 0.044 0.000 0.000 0.000 3/9600 720.0 0.060 0.060 0.043 0.000 0.000 0.000 3/9600 730.0 0.059 0.059 0.043 0.000 0.000 0.000 3/9600 740.0 0.058 0.058 0.042 0.000 0.000 0.000 3/9600 750.0 0.057 0.058 0.041 0.000 0.000 0.000 3/9600 760.0 0.057 0.057 0.041 0.000 0.000 0.000 3/9600 770.0 0.056 0.056 0.040 0.000 0.000 0.000 3/9600 780.0 0.055 0.055 0.040 0.000 0.000 0.000 3/9600 790.0 0.055 0.055 0.039 0.000 0.000 0.000 3/9600 800.0 0.054 0.054 0.039 0.000 0.000 0.000 3/9600 810.0 0.053 0.053 0.038 0.000 0.000 0.000 3/9600 820.0 0.053 0.053 0.038 0.000 0.000 0.000 3/9600 830.0 0.052 0.052 0.038 0.000 0.000 0.000 3/9600 840.0 0.051 0.052 0.037 0.000 0.000 0.000 3/9600 850.0 0.051 0.051 0.037 0.000 0.000 0.000 3/9600 860.0 0.050 0.051 0.036 0.000 0.000 0.000 3/9600 870.0 0.050 0.050 0.036 0.000 0.000 0.000 3/9600 880.0 0.049 0.049 0.035 0.000 0.000 0.000 3/9600 890.0 0.049 0.049 0.035 0.000 0.000 0.000 3/9600 900.0 0.048 0.048 0.035 0.000 0.000 0.000 3/9600 910.0 0.047 0.048 0.034 0.000 0.000 0.000 3/9600 920.0 0.047 0.047 0.034 0.000 0.000 0.000 3/9600 930.0 0.046 0.047 0.034 0.000 0.000 0.000 3/9600 940.0 0.046 0.046 0.033 0.000 0.000 0.000 3/9600 950.0 0.046 0.046 0.033 0.000 0.000 0.000 3/9600 960.0 0.045 0.045 0.033 0.000 0.000 0.000 3/9600 970.0 0.045 0.045 0.032 0.000 0.000 0.000 3/9600 980.0 0.044 0.045 0.032 0.000 0.000 0.000 3/9600 990.0 0.044 0.044 0.032 0.000 0.000 0.000 3/9600 1000.0 0.043 0.044 0.031 0.000 0.000 0.000 3/9600 Thermal conductivity related properties were written into "kappa-m545.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 03:35:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|