----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:42:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.582757539999999 0.000000000000000 0.000000000000000 b 0.000000000000000 3.786742419999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.783082019999998 Atomic positions (fractional): *1 Ca 0.36784021955057 0.25000000000000 0.08363712311653 40.078 2 Ca 0.63215978044943 0.75000000000000 0.91636287688346 40.078 3 Ca 0.86784021955057 0.25000000000000 0.41636287688347 40.078 4 Ca 0.13215978044943 0.75000000000000 0.58363712311654 40.078 *5 Lu 0.10562558926751 0.25000000000000 0.91615938432322 174.967 6 Lu 0.89437441073249 0.75000000000000 0.08384061567678 174.967 7 Lu 0.60562558926751 0.25000000000000 0.58384061567678 174.967 8 Lu 0.39437441073249 0.75000000000000 0.41615938432322 174.967 *9 Lu 0.14774249049500 0.25000000000000 0.29865291289934 174.967 10 Lu 0.85225750950500 0.75000000000000 0.70134708710065 174.967 11 Lu 0.64774249049500 0.25000000000000 0.20134708710065 174.967 12 Lu 0.35225750950500 0.75000000000000 0.79865291289935 174.967 *13 S 0.21700117276531 0.25000000000000 0.73787150231659 32.065 14 S 0.78299882723469 0.75000000000000 0.26212849768341 32.065 15 S 0.71700117276531 0.25000000000000 0.76212849768341 32.065 16 S 0.28299882723469 0.75000000000000 0.23787150231659 32.065 *17 S 0.25969128028727 0.25000000000000 0.47394976234890 32.065 18 S 0.74030871971273 0.75000000000000 0.52605023765110 32.065 19 S 0.75969128028727 0.25000000000000 0.02605023765110 32.065 20 S 0.24030871971273 0.75000000000000 0.97394976234890 32.065 *21 S 0.46921680901659 0.25000000000000 0.88172943123882 32.065 22 S 0.53078319098341 0.75000000000000 0.11827056876118 32.065 23 S 0.96921680901659 0.25000000000000 0.61827056876118 32.065 24 S 0.03078319098341 0.75000000000000 0.38172943123882 32.065 *25 S 0.03609120358680 0.25000000000000 0.11800192062706 32.065 26 S 0.96390879641320 0.75000000000000 0.88199807937294 32.065 27 S 0.53609120358680 0.25000000000000 0.38199807937294 32.065 28 S 0.46390879641320 0.75000000000000 0.61800192062706 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.582757539999999 0.000000000000000 0.000000000000000 b 0.000000000000000 3.786742419999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.783082019999998 Atomic positions (fractional): *1 Ca 0.36784021955057 0.25000000000000 0.08363712311653 40.078 > 1 2 Ca 0.63215978044943 0.75000000000000 0.91636287688346 40.078 > 2 3 Ca 0.86784021955057 0.25000000000000 0.41636287688347 40.078 > 3 4 Ca 0.13215978044943 0.75000000000000 0.58363712311654 40.078 > 4 *5 Lu 0.10562558926751 0.25000000000000 0.91615938432322 174.967 > 5 6 Lu 0.89437441073249 0.75000000000000 0.08384061567678 174.967 > 6 7 Lu 0.60562558926751 0.25000000000000 0.58384061567678 174.967 > 7 8 Lu 0.39437441073249 0.75000000000000 0.41615938432322 174.967 > 8 *9 Lu 0.14774249049500 0.25000000000000 0.29865291289934 174.967 > 9 10 Lu 0.85225750950500 0.75000000000000 0.70134708710065 174.967 > 10 11 Lu 0.64774249049500 0.25000000000000 0.20134708710065 174.967 > 11 12 Lu 0.35225750950500 0.75000000000000 0.79865291289935 174.967 > 12 *13 S 0.21700117276531 0.25000000000000 0.73787150231659 32.065 > 13 14 S 0.78299882723469 0.75000000000000 0.26212849768341 32.065 > 14 15 S 0.71700117276531 0.25000000000000 0.76212849768341 32.065 > 15 16 S 0.28299882723469 0.75000000000000 0.23787150231659 32.065 > 16 *17 S 0.25969128028727 0.25000000000000 0.47394976234890 32.065 > 17 18 S 0.74030871971273 0.75000000000000 0.52605023765110 32.065 > 18 19 S 0.75969128028727 0.25000000000000 0.02605023765110 32.065 > 19 20 S 0.24030871971273 0.75000000000000 0.97394976234890 32.065 > 20 *21 S 0.46921680901659 0.25000000000000 0.88172943123882 32.065 > 21 22 S 0.53078319098341 0.75000000000000 0.11827056876118 32.065 > 22 23 S 0.96921680901659 0.25000000000000 0.61827056876118 32.065 > 23 24 S 0.03078319098341 0.75000000000000 0.38172943123882 32.065 > 24 *25 S 0.03609120358680 0.25000000000000 0.11800192062706 32.065 > 25 26 S 0.96390879641320 0.75000000000000 0.88199807937294 32.065 > 26 27 S 0.53609120358680 0.25000000000000 0.38199807937294 32.065 > 27 28 S 0.46390879641320 0.75000000000000 0.61800192062706 32.065 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.582757539999999 0.000000000000000 0.000000000000000 b 0.000000000000000 15.146969679999996 0.000000000000000 c 0.000000000000000 0.000000000000000 12.783082019999998 Atomic positions (fractional): *1 Ca 0.36784021955057 0.06250000000000 0.08363712311653 40.078 > 1 2 Ca 0.36784021955057 0.31250000000000 0.08363712311653 40.078 > 1 3 Ca 0.36784021955057 0.56250000000000 0.08363712311653 40.078 > 1 4 Ca 0.36784021955057 0.81250000000000 0.08363712311653 40.078 > 1 5 Ca 0.63215978044943 0.18750000000000 0.91636287688346 40.078 > 2 6 Ca 0.63215978044943 0.43750000000000 0.91636287688346 40.078 > 2 7 Ca 0.63215978044943 0.68750000000000 0.91636287688346 40.078 > 2 8 Ca 0.63215978044943 0.93750000000000 0.91636287688346 40.078 > 2 9 Ca 0.86784021955057 0.06250000000000 0.41636287688347 40.078 > 3 10 Ca 0.86784021955057 0.31250000000000 0.41636287688347 40.078 > 3 11 Ca 0.86784021955057 0.56250000000000 0.41636287688347 40.078 > 3 12 Ca 0.86784021955057 0.81250000000000 0.41636287688347 40.078 > 3 13 Ca 0.13215978044943 0.18750000000000 0.58363712311654 40.078 > 4 14 Ca 0.13215978044943 0.43750000000000 0.58363712311654 40.078 > 4 15 Ca 0.13215978044943 0.68750000000000 0.58363712311654 40.078 > 4 16 Ca 0.13215978044943 0.93750000000000 0.58363712311654 40.078 > 4 *17 Lu 0.10562558926751 0.06250000000000 0.91615938432322 174.967 > 5 18 Lu 0.10562558926751 0.31250000000000 0.91615938432322 174.967 > 5 19 Lu 0.10562558926751 0.56250000000000 0.91615938432322 174.967 > 5 20 Lu 0.10562558926751 0.81250000000000 0.91615938432322 174.967 > 5 21 Lu 0.89437441073249 0.18750000000000 0.08384061567678 174.967 > 6 22 Lu 0.89437441073249 0.43750000000000 0.08384061567678 174.967 > 6 23 Lu 0.89437441073249 0.68750000000000 0.08384061567678 174.967 > 6 24 Lu 0.89437441073249 0.93750000000000 0.08384061567678 174.967 > 6 25 Lu 0.60562558926751 0.06250000000000 0.58384061567678 174.967 > 7 26 Lu 0.60562558926751 0.31250000000000 0.58384061567678 174.967 > 7 27 Lu 0.60562558926751 0.56250000000000 0.58384061567678 174.967 > 7 28 Lu 0.60562558926751 0.81250000000000 0.58384061567678 174.967 > 7 29 Lu 0.39437441073249 0.18750000000000 0.41615938432322 174.967 > 8 30 Lu 0.39437441073249 0.43750000000000 0.41615938432322 174.967 > 8 31 Lu 0.39437441073249 0.68750000000000 0.41615938432322 174.967 > 8 32 Lu 0.39437441073249 0.93750000000000 0.41615938432322 174.967 > 8 *33 Lu 0.14774249049500 0.06250000000000 0.29865291289934 174.967 > 9 34 Lu 0.14774249049500 0.31250000000000 0.29865291289934 174.967 > 9 35 Lu 0.14774249049500 0.56250000000000 0.29865291289934 174.967 > 9 36 Lu 0.14774249049500 0.81250000000000 0.29865291289934 174.967 > 9 37 Lu 0.85225750950500 0.18750000000000 0.70134708710065 174.967 > 10 38 Lu 0.85225750950500 0.43750000000000 0.70134708710065 174.967 > 10 39 Lu 0.85225750950500 0.68750000000000 0.70134708710065 174.967 > 10 40 Lu 0.85225750950500 0.93750000000000 0.70134708710065 174.967 > 10 41 Lu 0.64774249049500 0.06250000000000 0.20134708710065 174.967 > 11 42 Lu 0.64774249049500 0.31250000000000 0.20134708710065 174.967 > 11 43 Lu 0.64774249049500 0.56250000000000 0.20134708710065 174.967 > 11 44 Lu 0.64774249049500 0.81250000000000 0.20134708710065 174.967 > 11 45 Lu 0.35225750950500 0.18750000000000 0.79865291289935 174.967 > 12 46 Lu 0.35225750950500 0.43750000000000 0.79865291289935 174.967 > 12 47 Lu 0.35225750950500 0.68750000000000 0.79865291289935 174.967 > 12 48 Lu 0.35225750950500 0.93750000000000 0.79865291289935 174.967 > 12 *49 S 0.21700117276531 0.06250000000000 0.73787150231659 32.065 > 13 50 S 0.21700117276531 0.31250000000000 0.73787150231659 32.065 > 13 51 S 0.21700117276531 0.56250000000000 0.73787150231659 32.065 > 13 52 S 0.21700117276531 0.81250000000000 0.73787150231659 32.065 > 13 53 S 0.78299882723469 0.18750000000000 0.26212849768341 32.065 > 14 54 S 0.78299882723469 0.43750000000000 0.26212849768341 32.065 > 14 55 S 0.78299882723469 0.68750000000000 0.26212849768341 32.065 > 14 56 S 0.78299882723469 0.93750000000000 0.26212849768341 32.065 > 14 57 S 0.71700117276531 0.06250000000000 0.76212849768341 32.065 > 15 58 S 0.71700117276531 0.31250000000000 0.76212849768341 32.065 > 15 59 S 0.71700117276531 0.56250000000000 0.76212849768341 32.065 > 15 60 S 0.71700117276531 0.81250000000000 0.76212849768341 32.065 > 15 61 S 0.28299882723469 0.18750000000000 0.23787150231659 32.065 > 16 62 S 0.28299882723469 0.43750000000000 0.23787150231659 32.065 > 16 63 S 0.28299882723469 0.68750000000000 0.23787150231659 32.065 > 16 64 S 0.28299882723469 0.93750000000000 0.23787150231659 32.065 > 16 *65 S 0.25969128028727 0.06250000000000 0.47394976234890 32.065 > 17 66 S 0.25969128028727 0.31250000000000 0.47394976234890 32.065 > 17 67 S 0.25969128028727 0.56250000000000 0.47394976234890 32.065 > 17 68 S 0.25969128028727 0.81250000000000 0.47394976234890 32.065 > 17 69 S 0.74030871971273 0.18750000000000 0.52605023765110 32.065 > 18 70 S 0.74030871971273 0.43750000000000 0.52605023765110 32.065 > 18 71 S 0.74030871971273 0.68750000000000 0.52605023765110 32.065 > 18 72 S 0.74030871971273 0.93750000000000 0.52605023765110 32.065 > 18 73 S 0.75969128028727 0.06250000000000 0.02605023765110 32.065 > 19 74 S 0.75969128028727 0.31250000000000 0.02605023765110 32.065 > 19 75 S 0.75969128028727 0.56250000000000 0.02605023765110 32.065 > 19 76 S 0.75969128028727 0.81250000000000 0.02605023765110 32.065 > 19 77 S 0.24030871971273 0.18750000000000 0.97394976234890 32.065 > 20 78 S 0.24030871971273 0.43750000000000 0.97394976234890 32.065 > 20 79 S 0.24030871971273 0.68750000000000 0.97394976234890 32.065 > 20 80 S 0.24030871971273 0.93750000000000 0.97394976234890 32.065 > 20 *81 S 0.46921680901659 0.06250000000000 0.88172943123882 32.065 > 21 82 S 0.46921680901659 0.31250000000000 0.88172943123882 32.065 > 21 83 S 0.46921680901659 0.56250000000000 0.88172943123882 32.065 > 21 84 S 0.46921680901659 0.81250000000000 0.88172943123882 32.065 > 21 85 S 0.53078319098341 0.18750000000000 0.11827056876118 32.065 > 22 86 S 0.53078319098341 0.43750000000000 0.11827056876118 32.065 > 22 87 S 0.53078319098341 0.68750000000000 0.11827056876118 32.065 > 22 88 S 0.53078319098341 0.93750000000000 0.11827056876118 32.065 > 22 89 S 0.96921680901659 0.06250000000000 0.61827056876118 32.065 > 23 90 S 0.96921680901659 0.31250000000000 0.61827056876118 32.065 > 23 91 S 0.96921680901659 0.56250000000000 0.61827056876118 32.065 > 23 92 S 0.96921680901659 0.81250000000000 0.61827056876118 32.065 > 23 93 S 0.03078319098341 0.18750000000000 0.38172943123882 32.065 > 24 94 S 0.03078319098341 0.43750000000000 0.38172943123882 32.065 > 24 95 S 0.03078319098341 0.68750000000000 0.38172943123882 32.065 > 24 96 S 0.03078319098341 0.93750000000000 0.38172943123882 32.065 > 24 *97 S 0.03609120358680 0.06250000000000 0.11800192062706 32.065 > 25 98 S 0.03609120358680 0.31250000000000 0.11800192062706 32.065 > 25 99 S 0.03609120358680 0.56250000000000 0.11800192062706 32.065 > 25 100 S 0.03609120358680 0.81250000000000 0.11800192062706 32.065 > 25 101 S 0.96390879641320 0.18750000000000 0.88199807937294 32.065 > 26 102 S 0.96390879641320 0.43750000000000 0.88199807937294 32.065 > 26 103 S 0.96390879641320 0.68750000000000 0.88199807937294 32.065 > 26 104 S 0.96390879641320 0.93750000000000 0.88199807937294 32.065 > 26 105 S 0.53609120358680 0.06250000000000 0.38199807937294 32.065 > 27 106 S 0.53609120358680 0.31250000000000 0.38199807937294 32.065 > 27 107 S 0.53609120358680 0.56250000000000 0.38199807937294 32.065 > 27 108 S 0.53609120358680 0.81250000000000 0.38199807937294 32.065 > 27 109 S 0.46390879641320 0.18750000000000 0.61800192062706 32.065 > 28 110 S 0.46390879641320 0.43750000000000 0.61800192062706 32.065 > 28 111 S 0.46390879641320 0.68750000000000 0.61800192062706 32.065 > 28 112 S 0.46390879641320 0.93750000000000 0.61800192062706 32.065 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.5099649 0.0000000 0.0000000 0.0000000 7.1209898 0.0000000 0.0000000 0.0000000 6.1682485 -------------------------- Born effective charges -------------------------- 1 Ca 2.7389016 0.0000000 0.1373033 0.0000000 2.6075731 0.0000000 0.1281107 0.0000000 2.7885614 2 Ca 2.7389016 0.0000000 0.1373033 0.0000000 2.6075731 0.0000000 0.1281107 0.0000000 2.7885614 3 Ca 2.7389016 0.0000000 -0.1373033 0.0000000 2.6075731 0.0000000 -0.1281107 0.0000000 2.7885614 4 Ca 2.7389016 0.0000000 -0.1373033 0.0000000 2.6075731 0.0000000 -0.1281107 0.0000000 2.7885614 5 Lu 3.9240394 0.0000000 -0.5634375 0.0000000 4.3236356 0.0000000 -0.5371187 0.0000000 3.0026366 6 Lu 3.9240394 0.0000000 -0.5634375 0.0000000 4.3236356 0.0000000 -0.5371187 0.0000000 3.0026366 7 Lu 3.9240394 0.0000000 0.5634375 0.0000000 4.3236356 0.0000000 0.5371187 0.0000000 3.0026366 8 Lu 3.9240394 0.0000000 0.5634375 0.0000000 4.3236356 0.0000000 0.5371187 0.0000000 3.0026366 9 Lu 3.5934383 0.0000000 0.4882518 0.0000000 4.4582175 0.0000000 0.4695570 0.0000000 3.3337858 10 Lu 3.5934383 0.0000000 0.4882518 0.0000000 4.4582175 0.0000000 0.4695570 0.0000000 3.3337858 11 Lu 3.5934383 0.0000000 -0.4882518 0.0000000 4.4582175 0.0000000 -0.4695570 0.0000000 3.3337858 12 Lu 3.5934383 0.0000000 -0.4882518 0.0000000 4.4582175 0.0000000 -0.4695570 0.0000000 3.3337858 13 S -2.4025206 0.0000000 -0.0365203 0.0000000 -2.8795831 0.0000000 -0.0545458 0.0000000 -2.3154226 14 S -2.4025206 0.0000000 -0.0365203 0.0000000 -2.8795831 0.0000000 -0.0545458 0.0000000 -2.3154226 15 S -2.4025206 0.0000000 0.0365203 0.0000000 -2.8795831 0.0000000 0.0545458 0.0000000 -2.3154226 16 S -2.4025206 0.0000000 0.0365203 0.0000000 -2.8795831 0.0000000 0.0545458 0.0000000 -2.3154226 17 S -2.6294390 0.0000000 0.0325697 0.0000000 -2.9192099 0.0000000 0.1252349 0.0000000 -1.9901066 18 S -2.6294390 0.0000000 0.0325697 0.0000000 -2.9192099 0.0000000 0.1252349 0.0000000 -1.9901066 19 S -2.6294390 0.0000000 -0.0325697 0.0000000 -2.9192099 0.0000000 -0.1252349 0.0000000 -1.9901066 20 S -2.6294390 0.0000000 -0.0325697 0.0000000 -2.9192099 0.0000000 -0.1252349 0.0000000 -1.9901066 21 S -2.6397714 0.0000000 -0.5080691 0.0000000 -3.1960571 0.0000000 -0.3052705 0.0000000 -1.9739022 22 S -2.6397714 0.0000000 -0.5080691 0.0000000 -3.1960571 0.0000000 -0.3052705 0.0000000 -1.9739022 23 S -2.6397714 0.0000000 0.5080691 0.0000000 -3.1960571 0.0000000 0.3052705 0.0000000 -1.9739022 24 S -2.6397714 0.0000000 0.5080691 0.0000000 -3.1960571 0.0000000 0.3052705 0.0000000 -1.9739022 25 S -2.5846483 0.0000000 -0.3065366 0.0000000 -2.3945761 0.0000000 -0.3733943 0.0000000 -2.8455524 26 S -2.5846483 0.0000000 -0.3065366 0.0000000 -2.3945761 0.0000000 -0.3733943 0.0000000 -2.8455524 27 S -2.5846483 0.0000000 0.3065366 0.0000000 -2.3945761 0.0000000 0.3733943 0.0000000 -2.8455524 28 S -2.5846483 0.0000000 0.3065366 0.0000000 -2.3945761 0.0000000 0.3733943 0.0000000 -2.8455524 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1918 Number of blocks in projector: 1918 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 490 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 280 Use standard eigh solver. Tree of FC basis block matrices: - (1918, 1883), data: False |-- (280, 273), data: True |-- (280, 273), data: True |-- (280, 273), data: True |-- (294, 294), data: True |-- (294, 294), data: True |-- (490, 476), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 480 - Time: 3.130 Solver_block: 200 / 480 - Time: 3.084 Solver_block: 300 / 480 - Time: 3.093 Solver_block: 400 / 480 - Time: 3.104 Solver_block: 480 / 480 - Time: 2.473 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 14.979 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1918 Number of blocks in projector: 1918 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 490 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 280 Use standard eigh solver. Tree of FC basis block matrices: - (1918, 1883), data: False |-- (280, 273), data: True |-- (280, 273), data: True |-- (280, 273), data: True |-- (294, 294), data: True |-- (294, 294), data: True |-- (490, 476), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 09:43:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:43:18]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.582757539999999 0.000000000000000 0.000000000000000 b 0.000000000000000 3.786742419999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.783082019999998 Atomic positions (fractional): 1 Ca 0.36784021955057 0.25000000000000 0.08363712311653 40.078 2 Ca 0.63215978044943 0.75000000000000 0.91636287688346 40.078 3 Ca 0.86784021955057 0.25000000000000 0.41636287688347 40.078 4 Ca 0.13215978044943 0.75000000000000 0.58363712311654 40.078 5 Lu 0.10562558926751 0.25000000000000 0.91615938432322 174.967 6 Lu 0.89437441073249 0.75000000000000 0.08384061567678 174.967 7 Lu 0.60562558926751 0.25000000000000 0.58384061567678 174.967 8 Lu 0.39437441073249 0.75000000000000 0.41615938432322 174.967 9 Lu 0.14774249049500 0.25000000000000 0.29865291289934 174.967 10 Lu 0.85225750950500 0.75000000000000 0.70134708710065 174.967 11 Lu 0.64774249049500 0.25000000000000 0.20134708710065 174.967 12 Lu 0.35225750950500 0.75000000000000 0.79865291289935 174.967 13 S 0.21700117276531 0.25000000000000 0.73787150231659 32.065 14 S 0.78299882723469 0.75000000000000 0.26212849768341 32.065 15 S 0.71700117276531 0.25000000000000 0.76212849768341 32.065 16 S 0.28299882723469 0.75000000000000 0.23787150231659 32.065 17 S 0.25969128028727 0.25000000000000 0.47394976234890 32.065 18 S 0.74030871971273 0.75000000000000 0.52605023765110 32.065 19 S 0.75969128028727 0.25000000000000 0.02605023765110 32.065 20 S 0.24030871971273 0.75000000000000 0.97394976234890 32.065 21 S 0.46921680901659 0.25000000000000 0.88172943123882 32.065 22 S 0.53078319098341 0.75000000000000 0.11827056876118 32.065 23 S 0.96921680901659 0.25000000000000 0.61827056876118 32.065 24 S 0.03078319098341 0.75000000000000 0.38172943123882 32.065 25 S 0.03609120358680 0.25000000000000 0.11800192062706 32.065 26 S 0.96390879641320 0.75000000000000 0.88199807937294 32.065 27 S 0.53609120358680 0.25000000000000 0.38199807937294 32.065 28 S 0.46390879641320 0.75000000000000 0.61800192062706 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.582757539999999 0.000000000000000 0.000000000000000 b 0.000000000000000 15.146969679999996 0.000000000000000 c 0.000000000000000 0.000000000000000 12.783082019999998 Atomic positions (fractional): 1 Ca 0.36784021955057 0.06250000000000 0.08363712311653 40.078 > 1 2 Ca 0.36784021955057 0.31250000000000 0.08363712311653 40.078 > 1 3 Ca 0.36784021955057 0.56250000000000 0.08363712311653 40.078 > 1 4 Ca 0.36784021955057 0.81250000000000 0.08363712311653 40.078 > 1 5 Ca 0.63215978044943 0.18750000000000 0.91636287688346 40.078 > 5 6 Ca 0.63215978044943 0.43750000000000 0.91636287688346 40.078 > 5 7 Ca 0.63215978044943 0.68750000000000 0.91636287688346 40.078 > 5 8 Ca 0.63215978044943 0.93750000000000 0.91636287688346 40.078 > 5 9 Ca 0.86784021955057 0.06250000000000 0.41636287688347 40.078 > 9 10 Ca 0.86784021955057 0.31250000000000 0.41636287688347 40.078 > 9 11 Ca 0.86784021955057 0.56250000000000 0.41636287688347 40.078 > 9 12 Ca 0.86784021955057 0.81250000000000 0.41636287688347 40.078 > 9 13 Ca 0.13215978044943 0.18750000000000 0.58363712311654 40.078 > 13 14 Ca 0.13215978044943 0.43750000000000 0.58363712311654 40.078 > 13 15 Ca 0.13215978044943 0.68750000000000 0.58363712311654 40.078 > 13 16 Ca 0.13215978044943 0.93750000000000 0.58363712311654 40.078 > 13 17 Lu 0.10562558926751 0.06250000000000 0.91615938432322 174.967 > 17 18 Lu 0.10562558926751 0.31250000000000 0.91615938432322 174.967 > 17 19 Lu 0.10562558926751 0.56250000000000 0.91615938432322 174.967 > 17 20 Lu 0.10562558926751 0.81250000000000 0.91615938432322 174.967 > 17 21 Lu 0.89437441073249 0.18750000000000 0.08384061567678 174.967 > 21 22 Lu 0.89437441073249 0.43750000000000 0.08384061567678 174.967 > 21 23 Lu 0.89437441073249 0.68750000000000 0.08384061567678 174.967 > 21 24 Lu 0.89437441073249 0.93750000000000 0.08384061567678 174.967 > 21 25 Lu 0.60562558926751 0.06250000000000 0.58384061567678 174.967 > 25 26 Lu 0.60562558926751 0.31250000000000 0.58384061567678 174.967 > 25 27 Lu 0.60562558926751 0.56250000000000 0.58384061567678 174.967 > 25 28 Lu 0.60562558926751 0.81250000000000 0.58384061567678 174.967 > 25 29 Lu 0.39437441073249 0.18750000000000 0.41615938432322 174.967 > 29 30 Lu 0.39437441073249 0.43750000000000 0.41615938432322 174.967 > 29 31 Lu 0.39437441073249 0.68750000000000 0.41615938432322 174.967 > 29 32 Lu 0.39437441073249 0.93750000000000 0.41615938432322 174.967 > 29 33 Lu 0.14774249049500 0.06250000000000 0.29865291289934 174.967 > 33 34 Lu 0.14774249049500 0.31250000000000 0.29865291289934 174.967 > 33 35 Lu 0.14774249049500 0.56250000000000 0.29865291289934 174.967 > 33 36 Lu 0.14774249049500 0.81250000000000 0.29865291289934 174.967 > 33 37 Lu 0.85225750950500 0.18750000000000 0.70134708710065 174.967 > 37 38 Lu 0.85225750950500 0.43750000000000 0.70134708710065 174.967 > 37 39 Lu 0.85225750950500 0.68750000000000 0.70134708710065 174.967 > 37 40 Lu 0.85225750950500 0.93750000000000 0.70134708710065 174.967 > 37 41 Lu 0.64774249049500 0.06250000000000 0.20134708710065 174.967 > 41 42 Lu 0.64774249049500 0.31250000000000 0.20134708710065 174.967 > 41 43 Lu 0.64774249049500 0.56250000000000 0.20134708710065 174.967 > 41 44 Lu 0.64774249049500 0.81250000000000 0.20134708710065 174.967 > 41 45 Lu 0.35225750950500 0.18750000000000 0.79865291289935 174.967 > 45 46 Lu 0.35225750950500 0.43750000000000 0.79865291289935 174.967 > 45 47 Lu 0.35225750950500 0.68750000000000 0.79865291289935 174.967 > 45 48 Lu 0.35225750950500 0.93750000000000 0.79865291289935 174.967 > 45 49 S 0.21700117276531 0.06250000000000 0.73787150231659 32.065 > 49 50 S 0.21700117276531 0.31250000000000 0.73787150231659 32.065 > 49 51 S 0.21700117276531 0.56250000000000 0.73787150231659 32.065 > 49 52 S 0.21700117276531 0.81250000000000 0.73787150231659 32.065 > 49 53 S 0.78299882723469 0.18750000000000 0.26212849768341 32.065 > 53 54 S 0.78299882723469 0.43750000000000 0.26212849768341 32.065 > 53 55 S 0.78299882723469 0.68750000000000 0.26212849768341 32.065 > 53 56 S 0.78299882723469 0.93750000000000 0.26212849768341 32.065 > 53 57 S 0.71700117276531 0.06250000000000 0.76212849768341 32.065 > 57 58 S 0.71700117276531 0.31250000000000 0.76212849768341 32.065 > 57 59 S 0.71700117276531 0.56250000000000 0.76212849768341 32.065 > 57 60 S 0.71700117276531 0.81250000000000 0.76212849768341 32.065 > 57 61 S 0.28299882723469 0.18750000000000 0.23787150231659 32.065 > 61 62 S 0.28299882723469 0.43750000000000 0.23787150231659 32.065 > 61 63 S 0.28299882723469 0.68750000000000 0.23787150231659 32.065 > 61 64 S 0.28299882723469 0.93750000000000 0.23787150231659 32.065 > 61 65 S 0.25969128028727 0.06250000000000 0.47394976234890 32.065 > 65 66 S 0.25969128028727 0.31250000000000 0.47394976234890 32.065 > 65 67 S 0.25969128028727 0.56250000000000 0.47394976234890 32.065 > 65 68 S 0.25969128028727 0.81250000000000 0.47394976234890 32.065 > 65 69 S 0.74030871971273 0.18750000000000 0.52605023765110 32.065 > 69 70 S 0.74030871971273 0.43750000000000 0.52605023765110 32.065 > 69 71 S 0.74030871971273 0.68750000000000 0.52605023765110 32.065 > 69 72 S 0.74030871971273 0.93750000000000 0.52605023765110 32.065 > 69 73 S 0.75969128028727 0.06250000000000 0.02605023765110 32.065 > 73 74 S 0.75969128028727 0.31250000000000 0.02605023765110 32.065 > 73 75 S 0.75969128028727 0.56250000000000 0.02605023765110 32.065 > 73 76 S 0.75969128028727 0.81250000000000 0.02605023765110 32.065 > 73 77 S 0.24030871971273 0.18750000000000 0.97394976234890 32.065 > 77 78 S 0.24030871971273 0.43750000000000 0.97394976234890 32.065 > 77 79 S 0.24030871971273 0.68750000000000 0.97394976234890 32.065 > 77 80 S 0.24030871971273 0.93750000000000 0.97394976234890 32.065 > 77 81 S 0.46921680901659 0.06250000000000 0.88172943123882 32.065 > 81 82 S 0.46921680901659 0.31250000000000 0.88172943123882 32.065 > 81 83 S 0.46921680901659 0.56250000000000 0.88172943123882 32.065 > 81 84 S 0.46921680901659 0.81250000000000 0.88172943123882 32.065 > 81 85 S 0.53078319098341 0.18750000000000 0.11827056876118 32.065 > 85 86 S 0.53078319098341 0.43750000000000 0.11827056876118 32.065 > 85 87 S 0.53078319098341 0.68750000000000 0.11827056876118 32.065 > 85 88 S 0.53078319098341 0.93750000000000 0.11827056876118 32.065 > 85 89 S 0.96921680901659 0.06250000000000 0.61827056876118 32.065 > 89 90 S 0.96921680901659 0.31250000000000 0.61827056876118 32.065 > 89 91 S 0.96921680901659 0.56250000000000 0.61827056876118 32.065 > 89 92 S 0.96921680901659 0.81250000000000 0.61827056876118 32.065 > 89 93 S 0.03078319098341 0.18750000000000 0.38172943123882 32.065 > 93 94 S 0.03078319098341 0.43750000000000 0.38172943123882 32.065 > 93 95 S 0.03078319098341 0.68750000000000 0.38172943123882 32.065 > 93 96 S 0.03078319098341 0.93750000000000 0.38172943123882 32.065 > 93 97 S 0.03609120358680 0.06250000000000 0.11800192062706 32.065 > 97 98 S 0.03609120358680 0.31250000000000 0.11800192062706 32.065 > 97 99 S 0.03609120358680 0.56250000000000 0.11800192062706 32.065 > 97 100 S 0.03609120358680 0.81250000000000 0.11800192062706 32.065 > 97 101 S 0.96390879641320 0.18750000000000 0.88199807937294 32.065 > 101 102 S 0.96390879641320 0.43750000000000 0.88199807937294 32.065 > 101 103 S 0.96390879641320 0.68750000000000 0.88199807937294 32.065 > 101 104 S 0.96390879641320 0.93750000000000 0.88199807937294 32.065 > 101 105 S 0.53609120358680 0.06250000000000 0.38199807937294 32.065 > 105 106 S 0.53609120358680 0.31250000000000 0.38199807937294 32.065 > 105 107 S 0.53609120358680 0.56250000000000 0.38199807937294 32.065 > 105 108 S 0.53609120358680 0.81250000000000 0.38199807937294 32.065 > 105 109 S 0.46390879641320 0.18750000000000 0.61800192062706 32.065 > 109 110 S 0.46390879641320 0.43750000000000 0.61800192062706 32.065 > 109 111 S 0.46390879641320 0.68750000000000 0.61800192062706 32.065 > 109 112 S 0.46390879641320 0.93750000000000 0.61800192062706 32.065 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.5099649 0.0000000 0.0000000 0.0000000 7.1209898 0.0000000 0.0000000 0.0000000 6.1682485 -------------------------- Born effective charges -------------------------- 1 Ca 2.7389016 0.0000000 0.1373033 0.0000000 2.6075731 0.0000000 0.1281107 0.0000000 2.7885614 2 Ca 2.7389016 0.0000000 0.1373033 0.0000000 2.6075731 0.0000000 0.1281107 0.0000000 2.7885614 3 Ca 2.7389016 0.0000000 -0.1373033 0.0000000 2.6075731 0.0000000 -0.1281107 0.0000000 2.7885614 4 Ca 2.7389016 0.0000000 -0.1373033 0.0000000 2.6075731 0.0000000 -0.1281107 0.0000000 2.7885614 5 Lu 3.9240394 0.0000000 -0.5634375 0.0000000 4.3236356 0.0000000 -0.5371187 0.0000000 3.0026366 6 Lu 3.9240394 0.0000000 -0.5634375 0.0000000 4.3236356 0.0000000 -0.5371187 0.0000000 3.0026366 7 Lu 3.9240394 0.0000000 0.5634375 0.0000000 4.3236356 0.0000000 0.5371187 0.0000000 3.0026366 8 Lu 3.9240394 0.0000000 0.5634375 0.0000000 4.3236356 0.0000000 0.5371187 0.0000000 3.0026366 9 Lu 3.5934383 0.0000000 0.4882518 0.0000000 4.4582175 0.0000000 0.4695570 0.0000000 3.3337858 10 Lu 3.5934383 0.0000000 0.4882518 0.0000000 4.4582175 0.0000000 0.4695570 0.0000000 3.3337858 11 Lu 3.5934383 0.0000000 -0.4882518 0.0000000 4.4582175 0.0000000 -0.4695570 0.0000000 3.3337858 12 Lu 3.5934383 0.0000000 -0.4882518 0.0000000 4.4582175 0.0000000 -0.4695570 0.0000000 3.3337858 13 S -2.4025206 0.0000000 -0.0365203 0.0000000 -2.8795831 0.0000000 -0.0545458 0.0000000 -2.3154226 14 S -2.4025206 0.0000000 -0.0365203 0.0000000 -2.8795831 0.0000000 -0.0545458 0.0000000 -2.3154226 15 S -2.4025206 0.0000000 0.0365203 0.0000000 -2.8795831 0.0000000 0.0545458 0.0000000 -2.3154226 16 S -2.4025206 0.0000000 0.0365203 0.0000000 -2.8795831 0.0000000 0.0545458 0.0000000 -2.3154226 17 S -2.6294390 0.0000000 0.0325697 0.0000000 -2.9192099 0.0000000 0.1252349 0.0000000 -1.9901066 18 S -2.6294390 0.0000000 0.0325697 0.0000000 -2.9192099 0.0000000 0.1252349 0.0000000 -1.9901066 19 S -2.6294390 0.0000000 -0.0325697 0.0000000 -2.9192099 0.0000000 -0.1252349 0.0000000 -1.9901066 20 S -2.6294390 0.0000000 -0.0325697 0.0000000 -2.9192099 0.0000000 -0.1252349 0.0000000 -1.9901066 21 S -2.6397714 0.0000000 -0.5080691 0.0000000 -3.1960571 0.0000000 -0.3052705 0.0000000 -1.9739022 22 S -2.6397714 0.0000000 -0.5080691 0.0000000 -3.1960571 0.0000000 -0.3052705 0.0000000 -1.9739022 23 S -2.6397714 0.0000000 0.5080691 0.0000000 -3.1960571 0.0000000 0.3052705 0.0000000 -1.9739022 24 S -2.6397714 0.0000000 0.5080691 0.0000000 -3.1960571 0.0000000 0.3052705 0.0000000 -1.9739022 25 S -2.5846483 0.0000000 -0.3065366 0.0000000 -2.3945761 0.0000000 -0.3733943 0.0000000 -2.8455524 26 S -2.5846483 0.0000000 -0.3065366 0.0000000 -2.3945761 0.0000000 -0.3733943 0.0000000 -2.8455524 27 S -2.5846483 0.0000000 0.3065366 0.0000000 -2.3945761 0.0000000 0.3733943 0.0000000 -2.8455524 28 S -2.5846483 0.0000000 0.3065366 0.0000000 -2.3945761 0.0000000 0.3733943 0.0000000 -2.8455524 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zxz) -0.00000000 (zxz) -0.00000000 (zzx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zx) 0.00000000 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:43:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:43:43]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.582757539999999 0.000000000000000 0.000000000000000 b 0.000000000000000 3.786742419999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.783082019999998 Atomic positions (fractional): 1 Ca 0.36784021955057 0.25000000000000 0.08363712311653 40.078 2 Ca 0.63215978044943 0.75000000000000 0.91636287688346 40.078 3 Ca 0.86784021955057 0.25000000000000 0.41636287688347 40.078 4 Ca 0.13215978044943 0.75000000000000 0.58363712311654 40.078 5 Lu 0.10562558926751 0.25000000000000 0.91615938432322 174.967 6 Lu 0.89437441073249 0.75000000000000 0.08384061567678 174.967 7 Lu 0.60562558926751 0.25000000000000 0.58384061567678 174.967 8 Lu 0.39437441073249 0.75000000000000 0.41615938432322 174.967 9 Lu 0.14774249049500 0.25000000000000 0.29865291289934 174.967 10 Lu 0.85225750950500 0.75000000000000 0.70134708710065 174.967 11 Lu 0.64774249049500 0.25000000000000 0.20134708710065 174.967 12 Lu 0.35225750950500 0.75000000000000 0.79865291289935 174.967 13 S 0.21700117276531 0.25000000000000 0.73787150231659 32.065 14 S 0.78299882723469 0.75000000000000 0.26212849768341 32.065 15 S 0.71700117276531 0.25000000000000 0.76212849768341 32.065 16 S 0.28299882723469 0.75000000000000 0.23787150231659 32.065 17 S 0.25969128028727 0.25000000000000 0.47394976234890 32.065 18 S 0.74030871971273 0.75000000000000 0.52605023765110 32.065 19 S 0.75969128028727 0.25000000000000 0.02605023765110 32.065 20 S 0.24030871971273 0.75000000000000 0.97394976234890 32.065 21 S 0.46921680901659 0.25000000000000 0.88172943123882 32.065 22 S 0.53078319098341 0.75000000000000 0.11827056876118 32.065 23 S 0.96921680901659 0.25000000000000 0.61827056876118 32.065 24 S 0.03078319098341 0.75000000000000 0.38172943123882 32.065 25 S 0.03609120358680 0.25000000000000 0.11800192062706 32.065 26 S 0.96390879641320 0.75000000000000 0.88199807937294 32.065 27 S 0.53609120358680 0.25000000000000 0.38199807937294 32.065 28 S 0.46390879641320 0.75000000000000 0.61800192062706 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.582757539999999 0.000000000000000 0.000000000000000 b 0.000000000000000 15.146969679999996 0.000000000000000 c 0.000000000000000 0.000000000000000 12.783082019999998 Atomic positions (fractional): 1 Ca 0.36784021955057 0.06250000000000 0.08363712311653 40.078 > 1 2 Ca 0.36784021955057 0.31250000000000 0.08363712311653 40.078 > 1 3 Ca 0.36784021955057 0.56250000000000 0.08363712311653 40.078 > 1 4 Ca 0.36784021955057 0.81250000000000 0.08363712311653 40.078 > 1 5 Ca 0.63215978044943 0.18750000000000 0.91636287688346 40.078 > 5 6 Ca 0.63215978044943 0.43750000000000 0.91636287688346 40.078 > 5 7 Ca 0.63215978044943 0.68750000000000 0.91636287688346 40.078 > 5 8 Ca 0.63215978044943 0.93750000000000 0.91636287688346 40.078 > 5 9 Ca 0.86784021955057 0.06250000000000 0.41636287688347 40.078 > 9 10 Ca 0.86784021955057 0.31250000000000 0.41636287688347 40.078 > 9 11 Ca 0.86784021955057 0.56250000000000 0.41636287688347 40.078 > 9 12 Ca 0.86784021955057 0.81250000000000 0.41636287688347 40.078 > 9 13 Ca 0.13215978044943 0.18750000000000 0.58363712311654 40.078 > 13 14 Ca 0.13215978044943 0.43750000000000 0.58363712311654 40.078 > 13 15 Ca 0.13215978044943 0.68750000000000 0.58363712311654 40.078 > 13 16 Ca 0.13215978044943 0.93750000000000 0.58363712311654 40.078 > 13 17 Lu 0.10562558926751 0.06250000000000 0.91615938432322 174.967 > 17 18 Lu 0.10562558926751 0.31250000000000 0.91615938432322 174.967 > 17 19 Lu 0.10562558926751 0.56250000000000 0.91615938432322 174.967 > 17 20 Lu 0.10562558926751 0.81250000000000 0.91615938432322 174.967 > 17 21 Lu 0.89437441073249 0.18750000000000 0.08384061567678 174.967 > 21 22 Lu 0.89437441073249 0.43750000000000 0.08384061567678 174.967 > 21 23 Lu 0.89437441073249 0.68750000000000 0.08384061567678 174.967 > 21 24 Lu 0.89437441073249 0.93750000000000 0.08384061567678 174.967 > 21 25 Lu 0.60562558926751 0.06250000000000 0.58384061567678 174.967 > 25 26 Lu 0.60562558926751 0.31250000000000 0.58384061567678 174.967 > 25 27 Lu 0.60562558926751 0.56250000000000 0.58384061567678 174.967 > 25 28 Lu 0.60562558926751 0.81250000000000 0.58384061567678 174.967 > 25 29 Lu 0.39437441073249 0.18750000000000 0.41615938432322 174.967 > 29 30 Lu 0.39437441073249 0.43750000000000 0.41615938432322 174.967 > 29 31 Lu 0.39437441073249 0.68750000000000 0.41615938432322 174.967 > 29 32 Lu 0.39437441073249 0.93750000000000 0.41615938432322 174.967 > 29 33 Lu 0.14774249049500 0.06250000000000 0.29865291289934 174.967 > 33 34 Lu 0.14774249049500 0.31250000000000 0.29865291289934 174.967 > 33 35 Lu 0.14774249049500 0.56250000000000 0.29865291289934 174.967 > 33 36 Lu 0.14774249049500 0.81250000000000 0.29865291289934 174.967 > 33 37 Lu 0.85225750950500 0.18750000000000 0.70134708710065 174.967 > 37 38 Lu 0.85225750950500 0.43750000000000 0.70134708710065 174.967 > 37 39 Lu 0.85225750950500 0.68750000000000 0.70134708710065 174.967 > 37 40 Lu 0.85225750950500 0.93750000000000 0.70134708710065 174.967 > 37 41 Lu 0.64774249049500 0.06250000000000 0.20134708710065 174.967 > 41 42 Lu 0.64774249049500 0.31250000000000 0.20134708710065 174.967 > 41 43 Lu 0.64774249049500 0.56250000000000 0.20134708710065 174.967 > 41 44 Lu 0.64774249049500 0.81250000000000 0.20134708710065 174.967 > 41 45 Lu 0.35225750950500 0.18750000000000 0.79865291289935 174.967 > 45 46 Lu 0.35225750950500 0.43750000000000 0.79865291289935 174.967 > 45 47 Lu 0.35225750950500 0.68750000000000 0.79865291289935 174.967 > 45 48 Lu 0.35225750950500 0.93750000000000 0.79865291289935 174.967 > 45 49 S 0.21700117276531 0.06250000000000 0.73787150231659 32.065 > 49 50 S 0.21700117276531 0.31250000000000 0.73787150231659 32.065 > 49 51 S 0.21700117276531 0.56250000000000 0.73787150231659 32.065 > 49 52 S 0.21700117276531 0.81250000000000 0.73787150231659 32.065 > 49 53 S 0.78299882723469 0.18750000000000 0.26212849768341 32.065 > 53 54 S 0.78299882723469 0.43750000000000 0.26212849768341 32.065 > 53 55 S 0.78299882723469 0.68750000000000 0.26212849768341 32.065 > 53 56 S 0.78299882723469 0.93750000000000 0.26212849768341 32.065 > 53 57 S 0.71700117276531 0.06250000000000 0.76212849768341 32.065 > 57 58 S 0.71700117276531 0.31250000000000 0.76212849768341 32.065 > 57 59 S 0.71700117276531 0.56250000000000 0.76212849768341 32.065 > 57 60 S 0.71700117276531 0.81250000000000 0.76212849768341 32.065 > 57 61 S 0.28299882723469 0.18750000000000 0.23787150231659 32.065 > 61 62 S 0.28299882723469 0.43750000000000 0.23787150231659 32.065 > 61 63 S 0.28299882723469 0.68750000000000 0.23787150231659 32.065 > 61 64 S 0.28299882723469 0.93750000000000 0.23787150231659 32.065 > 61 65 S 0.25969128028727 0.06250000000000 0.47394976234890 32.065 > 65 66 S 0.25969128028727 0.31250000000000 0.47394976234890 32.065 > 65 67 S 0.25969128028727 0.56250000000000 0.47394976234890 32.065 > 65 68 S 0.25969128028727 0.81250000000000 0.47394976234890 32.065 > 65 69 S 0.74030871971273 0.18750000000000 0.52605023765110 32.065 > 69 70 S 0.74030871971273 0.43750000000000 0.52605023765110 32.065 > 69 71 S 0.74030871971273 0.68750000000000 0.52605023765110 32.065 > 69 72 S 0.74030871971273 0.93750000000000 0.52605023765110 32.065 > 69 73 S 0.75969128028727 0.06250000000000 0.02605023765110 32.065 > 73 74 S 0.75969128028727 0.31250000000000 0.02605023765110 32.065 > 73 75 S 0.75969128028727 0.56250000000000 0.02605023765110 32.065 > 73 76 S 0.75969128028727 0.81250000000000 0.02605023765110 32.065 > 73 77 S 0.24030871971273 0.18750000000000 0.97394976234890 32.065 > 77 78 S 0.24030871971273 0.43750000000000 0.97394976234890 32.065 > 77 79 S 0.24030871971273 0.68750000000000 0.97394976234890 32.065 > 77 80 S 0.24030871971273 0.93750000000000 0.97394976234890 32.065 > 77 81 S 0.46921680901659 0.06250000000000 0.88172943123882 32.065 > 81 82 S 0.46921680901659 0.31250000000000 0.88172943123882 32.065 > 81 83 S 0.46921680901659 0.56250000000000 0.88172943123882 32.065 > 81 84 S 0.46921680901659 0.81250000000000 0.88172943123882 32.065 > 81 85 S 0.53078319098341 0.18750000000000 0.11827056876118 32.065 > 85 86 S 0.53078319098341 0.43750000000000 0.11827056876118 32.065 > 85 87 S 0.53078319098341 0.68750000000000 0.11827056876118 32.065 > 85 88 S 0.53078319098341 0.93750000000000 0.11827056876118 32.065 > 85 89 S 0.96921680901659 0.06250000000000 0.61827056876118 32.065 > 89 90 S 0.96921680901659 0.31250000000000 0.61827056876118 32.065 > 89 91 S 0.96921680901659 0.56250000000000 0.61827056876118 32.065 > 89 92 S 0.96921680901659 0.81250000000000 0.61827056876118 32.065 > 89 93 S 0.03078319098341 0.18750000000000 0.38172943123882 32.065 > 93 94 S 0.03078319098341 0.43750000000000 0.38172943123882 32.065 > 93 95 S 0.03078319098341 0.68750000000000 0.38172943123882 32.065 > 93 96 S 0.03078319098341 0.93750000000000 0.38172943123882 32.065 > 93 97 S 0.03609120358680 0.06250000000000 0.11800192062706 32.065 > 97 98 S 0.03609120358680 0.31250000000000 0.11800192062706 32.065 > 97 99 S 0.03609120358680 0.56250000000000 0.11800192062706 32.065 > 97 100 S 0.03609120358680 0.81250000000000 0.11800192062706 32.065 > 97 101 S 0.96390879641320 0.18750000000000 0.88199807937294 32.065 > 101 102 S 0.96390879641320 0.43750000000000 0.88199807937294 32.065 > 101 103 S 0.96390879641320 0.68750000000000 0.88199807937294 32.065 > 101 104 S 0.96390879641320 0.93750000000000 0.88199807937294 32.065 > 101 105 S 0.53609120358680 0.06250000000000 0.38199807937294 32.065 > 105 106 S 0.53609120358680 0.31250000000000 0.38199807937294 32.065 > 105 107 S 0.53609120358680 0.56250000000000 0.38199807937294 32.065 > 105 108 S 0.53609120358680 0.81250000000000 0.38199807937294 32.065 > 105 109 S 0.46390879641320 0.18750000000000 0.61800192062706 32.065 > 109 110 S 0.46390879641320 0.43750000000000 0.61800192062706 32.065 > 109 111 S 0.46390879641320 0.68750000000000 0.61800192062706 32.065 > 109 112 S 0.46390879641320 0.93750000000000 0.61800192062706 32.065 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.5099649 0.0000000 0.0000000 0.0000000 7.1209898 0.0000000 0.0000000 0.0000000 6.1682485 -------------------------- Born effective charges -------------------------- 1 Ca 2.7389016 0.0000000 0.1373033 0.0000000 2.6075731 0.0000000 0.1281107 0.0000000 2.7885614 2 Ca 2.7389016 0.0000000 0.1373033 0.0000000 2.6075731 0.0000000 0.1281107 0.0000000 2.7885614 3 Ca 2.7389016 0.0000000 -0.1373033 0.0000000 2.6075731 0.0000000 -0.1281107 0.0000000 2.7885614 4 Ca 2.7389016 0.0000000 -0.1373033 0.0000000 2.6075731 0.0000000 -0.1281107 0.0000000 2.7885614 5 Lu 3.9240394 0.0000000 -0.5634375 0.0000000 4.3236356 0.0000000 -0.5371187 0.0000000 3.0026366 6 Lu 3.9240394 0.0000000 -0.5634375 0.0000000 4.3236356 0.0000000 -0.5371187 0.0000000 3.0026366 7 Lu 3.9240394 0.0000000 0.5634375 0.0000000 4.3236356 0.0000000 0.5371187 0.0000000 3.0026366 8 Lu 3.9240394 0.0000000 0.5634375 0.0000000 4.3236356 0.0000000 0.5371187 0.0000000 3.0026366 9 Lu 3.5934383 0.0000000 0.4882518 0.0000000 4.4582175 0.0000000 0.4695570 0.0000000 3.3337858 10 Lu 3.5934383 0.0000000 0.4882518 0.0000000 4.4582175 0.0000000 0.4695570 0.0000000 3.3337858 11 Lu 3.5934383 0.0000000 -0.4882518 0.0000000 4.4582175 0.0000000 -0.4695570 0.0000000 3.3337858 12 Lu 3.5934383 0.0000000 -0.4882518 0.0000000 4.4582175 0.0000000 -0.4695570 0.0000000 3.3337858 13 S -2.4025206 0.0000000 -0.0365203 0.0000000 -2.8795831 0.0000000 -0.0545458 0.0000000 -2.3154226 14 S -2.4025206 0.0000000 -0.0365203 0.0000000 -2.8795831 0.0000000 -0.0545458 0.0000000 -2.3154226 15 S -2.4025206 0.0000000 0.0365203 0.0000000 -2.8795831 0.0000000 0.0545458 0.0000000 -2.3154226 16 S -2.4025206 0.0000000 0.0365203 0.0000000 -2.8795831 0.0000000 0.0545458 0.0000000 -2.3154226 17 S -2.6294390 0.0000000 0.0325697 0.0000000 -2.9192099 0.0000000 0.1252349 0.0000000 -1.9901066 18 S -2.6294390 0.0000000 0.0325697 0.0000000 -2.9192099 0.0000000 0.1252349 0.0000000 -1.9901066 19 S -2.6294390 0.0000000 -0.0325697 0.0000000 -2.9192099 0.0000000 -0.1252349 0.0000000 -1.9901066 20 S -2.6294390 0.0000000 -0.0325697 0.0000000 -2.9192099 0.0000000 -0.1252349 0.0000000 -1.9901066 21 S -2.6397714 0.0000000 -0.5080691 0.0000000 -3.1960571 0.0000000 -0.3052705 0.0000000 -1.9739022 22 S -2.6397714 0.0000000 -0.5080691 0.0000000 -3.1960571 0.0000000 -0.3052705 0.0000000 -1.9739022 23 S -2.6397714 0.0000000 0.5080691 0.0000000 -3.1960571 0.0000000 0.3052705 0.0000000 -1.9739022 24 S -2.6397714 0.0000000 0.5080691 0.0000000 -3.1960571 0.0000000 0.3052705 0.0000000 -1.9739022 25 S -2.5846483 0.0000000 -0.3065366 0.0000000 -2.3945761 0.0000000 -0.3733943 0.0000000 -2.8455524 26 S -2.5846483 0.0000000 -0.3065366 0.0000000 -2.3945761 0.0000000 -0.3733943 0.0000000 -2.8455524 27 S -2.5846483 0.0000000 0.3065366 0.0000000 -2.3945761 0.0000000 0.3733943 0.0000000 -2.8455524 28 S -2.5846483 0.0000000 0.3065366 0.0000000 -2.3945761 0.0000000 0.3733943 0.0000000 -2.8455524 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zxz) -0.00000000 (zxz) -0.00000000 (zzx) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 13 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.49, Number of G-points: 299, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/63) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.225 ( 0.000 0.000 0.000) 0.000 1.444 ( 0.000 0.000 0.000) 0.000 1.621 ( 0.000 0.000 0.000) 0.000 1.631 ( 0.000 0.000 0.000) 0.000 1.719 ( 0.000 0.000 0.000) 0.000 1.817 ( 0.000 0.000 0.000) 0.000 1.864 ( 0.000 0.000 0.000) 0.000 1.886 ( 0.000 0.000 0.000) 0.000 1.901 ( 0.000 0.000 0.000) 0.000 1.911 ( 0.000 0.000 0.000) 0.000 1.986 ( 0.000 0.000 0.000) 0.000 2.190 ( 0.000 0.000 0.000) 0.000 2.193 ( 0.000 0.000 0.000) 0.000 2.222 ( 0.000 0.000 0.000) 0.000 2.405 ( 0.000 0.000 0.000) 0.000 2.467 ( 0.000 0.000 0.000) 0.000 2.776 ( 0.000 0.000 0.000) 0.000 3.181 ( 0.000 0.000 0.000) 0.000 3.236 ( 0.000 0.000 0.000) 0.000 3.413 ( 0.000 0.000 0.000) 0.000 3.805 ( 0.000 0.000 0.000) 0.000 3.891 ( 0.000 0.000 0.000) 0.000 3.916 ( 0.000 0.000 0.000) 0.000 3.985 ( 0.000 0.000 0.000) 0.000 4.006 ( 0.000 0.000 0.000) 0.000 4.118 ( 0.000 0.000 0.000) 0.000 4.159 ( 0.000 0.000 0.000) 0.000 4.732 ( 0.000 0.000 0.000) 0.000 5.024 ( 0.000 0.000 0.000) 0.000 5.229 ( 0.000 0.000 0.000) 0.000 5.369 ( 0.000 0.000 0.000) 0.000 5.473 ( 0.000 0.000 0.000) 0.000 5.494 ( 0.000 0.000 0.000) 0.000 5.791 ( 0.000 0.000 0.000) 0.000 5.821 ( 0.000 0.000 0.000) 0.000 5.825 ( 0.000 0.000 0.000) 0.000 5.875 ( 0.000 0.000 0.000) 0.000 5.899 ( 0.000 0.000 0.000) 0.000 6.013 ( 0.000 0.000 0.000) 0.000 6.079 ( 0.000 0.000 0.000) 0.000 6.106 ( 0.000 0.000 0.000) 0.000 6.119 ( 0.000 0.000 0.000) 0.000 6.143 ( 0.000 0.000 0.000) 0.000 6.175 ( 0.000 0.000 0.000) 0.000 6.282 ( 0.000 0.000 0.000) 0.000 6.345 ( 0.000 0.000 0.000) 0.000 6.376 ( 0.000 0.000 0.000) 0.000 6.421 ( 0.000 0.000 0.000) 0.000 6.434 ( 0.000 0.000 0.000) 0.000 6.489 ( 0.000 0.000 0.000) 0.000 6.686 ( 0.000 0.000 0.000) 0.000 6.810 ( 0.000 0.000 0.000) 0.000 6.968 ( 0.000 0.000 0.000) 0.000 7.034 ( 0.000 0.000 0.000) 0.000 7.131 ( 0.000 0.000 0.000) 0.000 7.161 ( 0.000 0.000 0.000) 0.000 7.215 ( 0.000 0.000 0.000) 0.000 7.217 ( 0.000 0.000 0.000) 0.000 7.235 ( 0.000 0.000 0.000) 0.000 7.268 ( 0.000 0.000 0.000) 0.000 7.338 ( 0.000 0.000 0.000) 0.000 7.435 ( 0.000 0.000 0.000) 0.000 7.501 ( 0.000 0.000 0.000) 0.000 7.547 ( 0.000 0.000 0.000) 0.000 7.551 ( 0.000 0.000 0.000) 0.000 7.668 ( 0.000 0.000 0.000) 0.000 7.732 ( 0.000 0.000 0.000) 0.000 7.990 ( 0.000 0.000 0.000) 0.000 8.032 ( 0.000 0.000 0.000) 0.000 8.062 ( 0.000 0.000 0.000) 0.000 8.522 ( 0.000 0.000 0.000) 0.000 8.874 ( 0.000 0.000 0.000) 0.000 8.937 ( 0.000 0.000 0.000) 0.000 8.981 ( 0.000 0.000 0.000) 0.000 9.189 ( 0.000 0.000 0.000) 0.000 9.281 ( 0.000 0.000 0.000) 0.000 9.394 ( 0.000 0.000 0.000) 0.000 9.440 ( 0.000 0.000 0.000) 0.000 9.546 ( 0.000 0.000 0.000) 0.000 9.686 ( 0.000 0.000 0.000) 0.000 9.854 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/63) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.519 ( 25.091 0.000 0.000) 25.091 0.585 ( 28.398 0.000 0.000) 28.398 0.846 ( 40.925 0.000 0.000) 40.925 1.297 ( 6.662 0.000 0.000) 6.662 1.327 ( -11.319 0.000 0.000) 11.319 1.450 ( -7.657 0.000 0.000) 7.657 1.519 ( -16.686 0.000 0.000) 16.686 1.591 ( -4.368 0.000 0.000) 4.368 1.655 ( -13.991 0.000 0.000) 13.991 1.876 ( 5.160 0.000 0.000) 5.160 1.931 ( 0.656 0.000 0.000) 0.656 1.946 ( -2.348 0.000 0.000) 2.348 1.984 ( 5.469 0.000 0.000) 5.469 2.001 ( 5.442 0.000 0.000) 5.442 2.225 ( 2.299 0.000 0.000) 2.299 2.226 ( 2.394 0.000 0.000) 2.394 2.278 ( -11.325 0.000 0.000) 11.325 2.468 ( -24.681 0.000 0.000) 24.681 2.501 ( 18.228 0.000 0.000) 18.228 2.558 ( 7.586 0.000 0.000) 7.586 3.106 ( -7.970 0.000 0.000) 7.970 3.107 ( -6.800 0.000 0.000) 6.800 3.625 ( 12.239 0.000 0.000) 12.239 3.824 ( 2.086 0.000 0.000) 2.086 3.895 ( 0.332 0.000 0.000) 0.332 3.912 ( -0.354 0.000 0.000) 0.354 3.971 ( -1.764 0.000 0.000) 1.764 3.989 ( -2.985 0.000 0.000) 2.985 4.124 ( 0.591 0.000 0.000) 0.591 4.153 ( -0.561 0.000 0.000) 0.561 4.752 ( 2.001 0.000 0.000) 2.001 4.941 ( -6.571 0.000 0.000) 6.571 5.286 ( 4.769 0.000 0.000) 4.769 5.431 ( -2.723 0.000 0.000) 2.723 5.526 ( 2.935 0.000 0.000) 2.935 5.528 ( 4.487 0.000 0.000) 4.487 5.787 ( 0.614 0.000 0.000) 0.614 5.837 ( 1.060 0.000 0.000) 1.060 5.860 ( -0.460 0.000 0.000) 0.460 5.879 ( 0.549 0.000 0.000) 0.549 5.961 ( -3.407 0.000 0.000) 3.407 5.996 ( 8.555 0.000 0.000) 8.555 6.048 ( -6.402 0.000 0.000) 6.402 6.117 ( 1.977 0.000 0.000) 1.977 6.120 ( 0.580 0.000 0.000) 0.580 6.222 ( 3.796 0.000 0.000) 3.796 6.293 ( 1.086 0.000 0.000) 1.086 6.303 ( -3.425 0.000 0.000) 3.425 6.378 ( 0.270 0.000 0.000) 0.270 6.381 ( -3.320 0.000 0.000) 3.320 6.417 ( -6.085 0.000 0.000) 6.085 6.422 ( -1.322 0.000 0.000) 1.322 6.730 ( 4.228 0.000 0.000) 4.228 6.833 ( 2.396 0.000 0.000) 2.396 6.963 ( -0.439 0.000 0.000) 0.439 7.011 ( -2.491 0.000 0.000) 2.491 7.084 ( 1.124 0.000 0.000) 1.124 7.126 ( -0.540 0.000 0.000) 0.540 7.174 ( 1.272 0.000 0.000) 1.272 7.199 ( 0.216 0.000 0.000) 0.216 7.242 ( -0.192 0.000 0.000) 0.192 7.255 ( -1.204 0.000 0.000) 1.204 7.354 ( 2.414 0.000 0.000) 2.414 7.476 ( 5.491 0.000 0.000) 5.491 7.500 ( -3.192 0.000 0.000) 3.192 7.520 ( 1.545 0.000 0.000) 1.545 7.564 ( -0.041 0.000 0.000) 0.041 7.637 ( -2.389 0.000 0.000) 2.389 7.671 ( -4.523 0.000 0.000) 4.523 7.838 ( -10.174 0.000 0.000) 10.174 8.058 ( 2.759 0.000 0.000) 2.759 8.142 ( 2.660 0.000 0.000) 2.660 8.526 ( 0.115 0.000 0.000) 0.115 8.529 ( 0.809 0.000 0.000) 0.809 8.924 ( 0.139 0.000 0.000) 0.139 8.929 ( -2.510 0.000 0.000) 2.510 9.198 ( 2.106 0.000 0.000) 2.106 9.242 ( 2.720 0.000 0.000) 2.720 9.311 ( 2.737 0.000 0.000) 2.737 9.389 ( -0.374 0.000 0.000) 0.374 9.544 ( -0.187 0.000 0.000) 0.187 9.614 ( -4.808 0.000 0.000) 4.808 9.937 ( 6.063 0.000 0.000) 6.063 10.133 ( -2.818 0.000 0.000) 2.818 ======================= Grid point 2 (3/63) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.976 ( -20.126 0.000 0.000) 20.126 0.976 ( 20.126 0.000 0.000) 20.126 1.109 ( -23.943 0.000 0.000) 23.943 1.109 ( 23.943 0.000 0.000) 23.943 1.409 ( -1.782 0.000 0.000) 1.782 1.409 ( 1.782 0.000 0.000) 1.782 1.458 ( -8.373 0.000 0.000) 8.373 1.458 ( 8.373 0.000 0.000) 8.373 1.697 ( -31.978 0.000 0.000) 31.978 1.697 ( 31.978 0.000 0.000) 31.978 1.927 ( -0.246 0.000 0.000) 0.246 1.927 ( 0.246 0.000 0.000) 0.246 2.066 ( -13.029 0.000 0.000) 13.029 2.066 ( 13.029 0.000 0.000) 13.029 2.094 ( -4.252 0.000 0.000) 4.252 2.094 ( 4.252 0.000 0.000) 4.252 2.252 ( -0.069 0.000 0.000) 0.069 2.252 ( 0.069 0.000 0.000) 0.069 2.753 ( -2.051 0.000 0.000) 2.051 2.753 ( 2.051 0.000 0.000) 2.051 2.959 ( -2.200 0.000 0.000) 2.200 2.959 ( 2.200 0.000 0.000) 2.200 3.830 ( -6.395 0.000 0.000) 6.395 3.830 ( 6.395 0.000 0.000) 6.395 3.903 ( -0.493 0.000 0.000) 0.493 3.903 ( 0.493 0.000 0.000) 0.493 3.925 ( -0.936 0.000 0.000) 0.936 3.925 ( 0.936 0.000 0.000) 0.936 4.139 ( -0.826 0.000 0.000) 0.826 4.139 ( 0.826 0.000 0.000) 0.826 4.819 ( -4.957 0.000 0.000) 4.957 4.819 ( 4.957 0.000 0.000) 4.957 5.372 ( -3.376 0.000 0.000) 3.376 5.372 ( 3.376 0.000 0.000) 3.376 5.580 ( -0.911 0.000 0.000) 0.911 5.580 ( 0.911 0.000 0.000) 0.911 5.838 ( -2.404 0.000 0.000) 2.404 5.838 ( 2.404 0.000 0.000) 2.404 5.887 ( -6.723 0.000 0.000) 6.723 5.887 ( 6.723 0.000 0.000) 6.723 5.904 ( -2.123 0.000 0.000) 2.123 5.904 ( 2.123 0.000 0.000) 2.123 6.134 ( -0.285 0.000 0.000) 0.285 6.134 ( 0.285 0.000 0.000) 0.285 6.183 ( -9.004 0.000 0.000) 9.004 6.183 ( 9.004 0.000 0.000) 9.004 6.304 ( -4.181 0.000 0.000) 4.181 6.304 ( 4.181 0.000 0.000) 4.181 6.325 ( -2.396 0.000 0.000) 2.396 6.325 ( 2.396 0.000 0.000) 2.396 6.393 ( -1.285 0.000 0.000) 1.285 6.393 ( 1.285 0.000 0.000) 1.285 6.829 ( -4.039 0.000 0.000) 4.039 6.829 ( 4.039 0.000 0.000) 4.039 6.961 ( -0.952 0.000 0.000) 0.952 6.961 ( 0.952 0.000 0.000) 0.952 7.109 ( -1.160 0.000 0.000) 1.160 7.109 ( 1.160 0.000 0.000) 1.160 7.205 ( -1.203 0.000 0.000) 1.203 7.205 ( 1.203 0.000 0.000) 1.203 7.229 ( -0.789 0.000 0.000) 0.789 7.229 ( 0.789 0.000 0.000) 0.789 7.426 ( -4.098 0.000 0.000) 4.098 7.426 ( 4.098 0.000 0.000) 4.098 7.550 ( -1.276 0.000 0.000) 1.276 7.550 ( 1.276 0.000 0.000) 1.276 7.602 ( -2.106 0.000 0.000) 2.106 7.602 ( 2.106 0.000 0.000) 2.106 7.642 ( -7.000 0.000 0.000) 7.000 7.642 ( 7.000 0.000 0.000) 7.000 8.129 ( -3.366 0.000 0.000) 3.366 8.129 ( 3.366 0.000 0.000) 3.366 8.530 ( -0.435 0.000 0.000) 0.435 8.530 ( 0.435 0.000 0.000) 0.435 8.916 ( -0.585 0.000 0.000) 0.585 8.916 ( 0.585 0.000 0.000) 0.585 9.246 ( -1.983 0.000 0.000) 1.983 9.246 ( 1.983 0.000 0.000) 1.983 9.368 ( -2.258 0.000 0.000) 2.258 9.368 ( 2.258 0.000 0.000) 2.258 9.549 ( -1.321 0.000 0.000) 1.321 9.549 ( 1.321 0.000 0.000) 1.321 10.052 ( -5.143 0.000 0.000) 5.143 10.052 ( 5.143 0.000 0.000) 5.143 ======================= Grid point 5 (4/63) ======================= q-point: ( 0.00 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.444 ( 0.000 22.282 0.000) 22.282 0.591 ( 0.000 28.659 0.000) 28.659 1.059 ( 0.000 49.740 0.000) 49.740 1.470 ( 0.000 2.571 0.000) 2.571 1.476 ( 0.000 20.801 0.000) 20.801 1.668 ( 0.000 4.656 0.000) 4.656 1.720 ( 0.000 6.922 0.000) 6.922 1.825 ( 0.000 1.353 0.000) 1.353 1.854 ( 0.000 11.770 0.000) 11.770 1.866 ( 0.000 -0.145 0.000) 0.145 1.876 ( 0.000 1.541 0.000) 1.541 1.947 ( 0.000 4.205 0.000) 4.205 1.992 ( 0.000 7.700 0.000) 7.700 2.145 ( 0.000 12.501 0.000) 12.501 2.239 ( 0.000 7.638 0.000) 7.638 2.306 ( 0.000 9.898 0.000) 9.898 2.391 ( 0.000 -0.779 0.000) 0.779 2.425 ( 0.000 15.956 0.000) 15.956 2.477 ( 0.000 0.822 0.000) 0.822 2.684 ( 0.000 -6.428 0.000) 6.428 3.154 ( 0.000 -2.370 0.000) 2.370 3.254 ( 0.000 2.268 0.000) 2.268 3.432 ( 0.000 1.804 0.000) 1.804 3.786 ( 0.000 -1.089 0.000) 1.089 3.885 ( 0.000 -4.888 0.000) 4.888 3.987 ( 0.000 -1.569 0.000) 1.569 4.051 ( 0.000 8.090 0.000) 8.090 4.137 ( 0.000 19.410 0.000) 19.410 4.312 ( 0.000 14.494 0.000) 14.494 4.349 ( 0.000 17.423 0.000) 17.423 4.744 ( 0.000 1.422 0.000) 1.422 4.906 ( 0.000 -9.250 0.000) 9.250 5.236 ( 0.000 1.005 0.000) 1.005 5.360 ( 0.000 -0.616 0.000) 0.616 5.454 ( 0.000 -1.632 0.000) 1.632 5.475 ( 0.000 -1.795 0.000) 1.795 5.724 ( 0.000 -4.845 0.000) 4.845 5.757 ( 0.000 -6.011 0.000) 6.011 5.769 ( 0.000 -4.690 0.000) 4.690 5.872 ( 0.000 -1.167 0.000) 1.167 5.973 ( 0.000 -3.732 0.000) 3.732 6.035 ( 0.000 -6.700 0.000) 6.700 6.130 ( 0.000 20.039 0.000) 20.039 6.220 ( 0.000 0.043 0.000) 0.043 6.259 ( 0.000 9.370 0.000) 9.370 6.298 ( 0.000 -3.511 0.000) 3.511 6.300 ( 0.000 5.229 0.000) 5.229 6.306 ( 0.000 14.260 0.000) 14.260 6.390 ( 0.000 1.310 0.000) 1.310 6.447 ( 0.000 5.178 0.000) 5.178 6.513 ( 0.000 8.272 0.000) 8.272 6.527 ( 0.000 5.466 0.000) 5.466 6.686 ( 0.000 2.548 0.000) 2.548 6.824 ( 0.000 1.474 0.000) 1.474 6.895 ( 0.000 -1.948 0.000) 1.948 6.967 ( 0.000 0.206 0.000) 0.206 7.065 ( 0.000 3.240 0.000) 3.240 7.111 ( 0.000 -0.341 0.000) 0.341 7.205 ( 0.000 -1.935 0.000) 1.935 7.273 ( 0.000 3.527 0.000) 3.527 7.288 ( 0.000 9.930 0.000) 9.930 7.320 ( 0.000 4.575 0.000) 4.575 7.358 ( 0.000 8.664 0.000) 8.664 7.473 ( 0.000 4.537 0.000) 4.537 7.550 ( 0.000 0.170 0.000) 0.170 7.554 ( 0.000 0.796 0.000) 0.796 7.566 ( 0.000 6.087 0.000) 6.087 7.669 ( 0.000 -0.225 0.000) 0.225 7.724 ( 0.000 -0.530 0.000) 0.530 8.027 ( 0.000 -0.378 0.000) 0.378 8.036 ( 0.000 4.658 0.000) 4.658 8.092 ( 0.000 2.706 0.000) 2.706 8.505 ( 0.000 -1.203 0.000) 1.203 8.856 ( 0.000 -3.422 0.000) 3.422 8.890 ( 0.000 -2.820 0.000) 2.820 8.936 ( 0.000 -4.326 0.000) 4.326 9.138 ( 0.000 -5.093 0.000) 5.093 9.238 ( 0.000 -4.179 0.000) 4.179 9.335 ( 0.000 -5.569 0.000) 5.569 9.397 ( 0.000 -3.787 0.000) 3.787 9.488 ( 0.000 -5.440 0.000) 5.440 9.621 ( 0.000 -5.891 0.000) 5.891 9.744 ( 0.000 -10.248 0.000) 10.248 10.026 ( 0.000 -0.416 0.000) 0.416 ======================= Grid point 6 (5/63) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.667 ( 17.901 13.358 0.000) 22.336 0.800 ( 18.508 18.673 0.000) 26.291 1.321 ( 10.693 26.357 0.000) 28.444 1.366 ( 0.594 12.825 0.000) 12.838 1.489 ( -5.625 10.406 0.000) 11.829 1.550 ( 2.352 14.611 0.000) 14.799 1.585 ( -7.895 3.401 0.000) 8.596 1.627 ( -15.536 9.062 0.000) 17.985 1.841 ( -4.472 12.530 0.000) 13.304 1.903 ( 4.376 2.979 0.000) 5.294 1.983 ( 4.351 0.883 0.000) 4.440 2.010 ( 4.274 2.078 0.000) 4.753 2.053 ( 3.097 10.265 0.000) 10.722 2.092 ( -1.184 11.960 0.000) 12.019 2.267 ( -7.945 2.897 0.000) 8.457 2.329 ( 3.690 8.850 0.000) 9.588 2.346 ( 0.103 7.526 0.000) 7.527 2.467 ( -14.318 -0.051 0.000) 14.318 2.560 ( 12.290 7.184 0.000) 14.236 2.597 ( 5.025 3.990 0.000) 6.417 3.083 ( -6.937 -1.590 0.000) 7.117 3.089 ( -8.896 0.183 0.000) 8.898 3.610 ( 10.167 -1.124 0.000) 10.229 3.789 ( 0.098 -2.287 0.000) 2.289 3.862 ( -1.911 -4.293 0.000) 4.699 3.920 ( -4.951 -0.876 0.000) 5.028 4.069 ( 1.893 9.349 0.000) 9.538 4.122 ( -1.043 17.198 0.000) 17.230 4.318 ( 0.531 14.946 0.000) 14.955 4.353 ( -0.237 17.208 0.000) 17.209 4.758 ( 1.238 0.972 0.000) 1.574 4.859 ( -3.807 -6.529 0.000) 7.558 5.286 ( 4.511 0.399 0.000) 4.528 5.392 ( 0.261 -1.944 0.000) 1.962 5.501 ( 2.599 -1.978 0.000) 3.267 5.511 ( 4.513 -1.514 0.000) 4.760 5.718 ( 0.248 -5.347 0.000) 5.353 5.771 ( 1.115 -6.115 0.000) 6.216 5.789 ( 0.503 -5.809 0.000) 5.831 5.920 ( 3.919 -1.878 0.000) 4.346 5.974 ( -6.302 -6.276 0.000) 8.894 6.009 ( 1.427 -4.279 0.000) 4.510 6.130 ( 0.605 17.751 0.000) 17.761 6.213 ( -2.679 12.641 0.000) 12.922 6.217 ( -0.124 0.899 0.000) 0.908 6.265 ( -2.769 -2.207 0.000) 3.541 6.306 ( 1.647 5.842 0.000) 6.070 6.370 ( 4.306 12.038 0.000) 12.785 6.379 ( -1.324 1.558 0.000) 2.045 6.471 ( 2.135 7.588 0.000) 7.883 6.497 ( -1.555 8.787 0.000) 8.924 6.554 ( 0.485 6.261 0.000) 6.279 6.717 ( 3.110 1.018 0.000) 3.272 6.832 ( 0.059 0.101 0.000) 0.116 6.915 ( 1.056 -3.258 0.000) 3.425 6.951 ( -1.323 -0.343 0.000) 1.367 7.075 ( 0.910 0.991 0.000) 1.345 7.107 ( -0.417 -0.433 0.000) 0.601 7.251 ( -0.103 3.137 0.000) 3.139 7.275 ( 5.147 -0.889 0.000) 5.223 7.290 ( -0.406 7.335 0.000) 7.347 7.313 ( -0.312 6.204 0.000) 6.212 7.343 ( -0.863 7.272 0.000) 7.323 7.513 ( -2.742 1.517 0.000) 3.134 7.528 ( 5.046 4.204 0.000) 6.568 7.558 ( -0.223 3.519 0.000) 3.526 7.561 ( -0.539 -0.274 0.000) 0.605 7.641 ( -1.744 0.401 0.000) 1.790 7.715 ( -2.141 2.312 0.000) 3.151 7.878 ( -9.909 4.247 0.000) 10.780 8.054 ( 2.997 -0.414 0.000) 3.026 8.169 ( 1.745 2.152 0.000) 2.771 8.523 ( 1.696 0.058 0.000) 1.697 8.722 ( -9.503 5.651 0.000) 11.056 8.891 ( -0.102 -3.176 0.000) 3.177 8.893 ( -2.132 -3.476 0.000) 4.078 9.185 ( 2.752 -5.445 0.000) 6.101 9.239 ( -3.383 0.819 0.000) 3.480 9.265 ( 1.132 -3.963 0.000) 4.121 9.337 ( -0.157 -5.266 0.000) 5.268 9.534 ( 0.576 -2.205 0.000) 2.279 9.566 ( -3.193 -4.225 0.000) 5.295 9.818 ( 5.340 -10.946 0.000) 12.179 9.997 ( -2.780 -8.056 0.000) 8.522 ======================= Grid point 7 (6/63) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.030 ( -15.804 6.617 0.000) 17.133 1.030 ( 15.804 6.617 0.000) 17.133 1.238 ( -19.464 9.414 0.000) 21.621 1.238 ( 19.464 9.414 0.000) 21.621 1.434 ( -1.833 5.813 0.000) 6.095 1.434 ( 1.833 5.813 0.000) 6.095 1.696 ( -7.915 17.718 0.000) 19.406 1.696 ( 7.915 17.718 0.000) 19.406 1.870 ( -19.926 13.637 0.000) 24.146 1.870 ( 19.926 13.637 0.000) 24.146 2.043 ( -8.033 9.309 0.000) 12.296 2.043 ( 8.033 9.309 0.000) 12.296 2.092 ( -3.745 1.000 0.000) 3.877 2.092 ( 3.745 1.000 0.000) 3.877 2.132 ( -8.208 8.816 0.000) 12.045 2.132 ( 8.208 8.816 0.000) 12.045 2.362 ( -0.023 9.382 0.000) 9.382 2.362 ( 0.023 9.382 0.000) 9.382 2.752 ( -0.666 0.224 0.000) 0.703 2.752 ( 0.666 0.224 0.000) 0.703 2.951 ( -0.373 0.513 0.000) 0.635 2.951 ( 0.373 0.513 0.000) 0.635 3.763 ( -4.239 -4.372 0.000) 6.090 3.763 ( 4.239 -4.372 0.000) 6.090 3.844 ( -1.454 -2.185 0.000) 2.625 3.844 ( 1.454 -2.185 0.000) 2.625 4.102 ( -1.183 13.722 0.000) 13.773 4.102 ( 1.183 13.722 0.000) 13.773 4.335 ( -1.155 15.948 0.000) 15.990 4.335 ( 1.155 15.948 0.000) 15.990 4.792 ( -2.444 -1.814 0.000) 3.043 4.792 ( 2.444 -1.814 0.000) 3.043 5.365 ( -2.661 -0.334 0.000) 2.682 5.365 ( 2.661 -0.334 0.000) 2.682 5.555 ( -1.401 -2.265 0.000) 2.663 5.555 ( 1.401 -2.265 0.000) 2.663 5.770 ( -3.003 -5.899 0.000) 6.620 5.770 ( 3.003 -5.899 0.000) 6.620 5.821 ( -6.206 -5.800 0.000) 8.494 5.821 ( 6.206 -5.800 0.000) 8.494 5.991 ( -2.750 -1.621 0.000) 3.192 5.991 ( 2.750 -1.621 0.000) 3.192 6.168 ( -2.628 13.664 0.000) 13.914 6.168 ( 2.628 13.664 0.000) 13.914 6.220 ( -0.863 -0.307 0.000) 0.916 6.220 ( 0.863 -0.307 0.000) 0.916 6.346 ( -1.947 3.637 0.000) 4.125 6.346 ( 1.947 3.637 0.000) 4.125 6.450 ( -3.293 10.438 0.000) 10.945 6.450 ( 3.293 10.438 0.000) 10.945 6.523 ( -2.817 10.265 0.000) 10.644 6.523 ( 2.817 10.265 0.000) 10.644 6.796 ( -3.865 -1.504 0.000) 4.148 6.796 ( 3.865 -1.504 0.000) 4.148 6.928 ( -0.792 -1.204 0.000) 1.441 6.928 ( 0.792 -1.204 0.000) 1.441 7.094 ( -0.854 -0.467 0.000) 0.973 7.094 ( 0.854 -0.467 0.000) 0.973 7.264 ( -1.565 3.589 0.000) 3.915 7.264 ( 1.565 3.589 0.000) 3.915 7.315 ( -0.272 7.547 0.000) 7.552 7.315 ( 0.272 7.547 0.000) 7.552 7.420 ( -6.434 -0.160 0.000) 6.436 7.420 ( 6.434 -0.160 0.000) 6.436 7.555 ( -0.186 0.715 0.000) 0.739 7.555 ( 0.186 0.715 0.000) 0.739 7.626 ( -1.331 2.632 0.000) 2.949 7.626 ( 1.331 2.632 0.000) 2.949 7.702 ( -5.510 5.267 0.000) 7.623 7.702 ( 5.510 5.267 0.000) 7.623 8.135 ( -4.167 0.136 0.000) 4.169 8.135 ( 4.167 0.136 0.000) 4.169 8.583 ( -4.643 3.979 0.000) 6.115 8.583 ( 4.643 3.979 0.000) 6.115 8.882 ( -0.534 -3.205 0.000) 3.249 8.882 ( 0.534 -3.205 0.000) 3.249 9.214 ( -0.411 -3.089 0.000) 3.116 9.214 ( 0.411 -3.089 0.000) 3.116 9.311 ( -2.400 -5.553 0.000) 6.049 9.311 ( 2.400 -5.553 0.000) 6.049 9.534 ( -0.146 -1.555 0.000) 1.562 9.534 ( 0.146 -1.555 0.000) 1.562 9.921 ( -4.711 -11.260 0.000) 12.206 9.921 ( 4.711 -11.260 0.000) 12.206 ======================= Grid point 10 (7/63) ======================= q-point: ( 0.00 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.893 ( 0.000 21.302 0.000) 21.302 1.145 ( 0.000 25.306 0.000) 25.306 1.542 ( 0.000 4.455 0.000) 4.455 1.805 ( 0.000 8.500 0.000) 8.500 1.823 ( 0.000 2.487 0.000) 2.487 1.835 ( 0.000 5.652 0.000) 5.652 1.879 ( 0.000 7.392 0.000) 7.392 1.931 ( 0.000 13.930 0.000) 13.930 1.978 ( 0.000 9.264 0.000) 9.264 1.992 ( 0.000 33.189 0.000) 33.189 2.073 ( 0.000 9.518 0.000) 9.518 2.118 ( 0.000 12.526 0.000) 12.526 2.182 ( 0.000 10.577 0.000) 10.577 2.377 ( 0.000 0.539 0.000) 0.539 2.447 ( 0.000 16.502 0.000) 16.502 2.461 ( 0.000 12.560 0.000) 12.560 2.471 ( 0.000 -0.497 0.000) 0.497 2.563 ( 0.000 13.879 0.000) 13.879 2.653 ( 0.000 4.825 0.000) 4.825 2.805 ( 0.000 19.875 0.000) 19.875 3.100 ( 0.000 -2.592 0.000) 2.592 3.351 ( 0.000 7.589 0.000) 7.589 3.482 ( 0.000 2.944 0.000) 2.944 3.775 ( 0.000 -0.045 0.000) 0.045 3.811 ( 0.000 -2.573 0.000) 2.573 3.940 ( 0.000 -3.175 0.000) 3.175 4.235 ( 0.000 8.319 0.000) 8.319 4.590 ( 0.000 17.946 0.000) 17.946 4.723 ( 0.000 25.171 0.000) 25.171 4.734 ( 0.000 -1.523 0.000) 1.523 4.772 ( 0.000 23.505 0.000) 23.505 4.821 ( 0.000 7.535 0.000) 7.535 5.278 ( 0.000 3.163 0.000) 3.163 5.349 ( 0.000 -0.616 0.000) 0.616 5.416 ( 0.000 -1.986 0.000) 1.986 5.427 ( 0.000 -2.826 0.000) 2.826 5.593 ( 0.000 -9.682 0.000) 9.682 5.607 ( 0.000 -6.214 0.000) 6.214 5.660 ( 0.000 -5.606 0.000) 5.606 5.842 ( 0.000 -11.921 0.000) 11.921 5.863 ( 0.000 0.035 0.000) 0.035 5.878 ( 0.000 -5.085 0.000) 5.085 6.170 ( 0.000 -3.229 0.000) 3.229 6.219 ( 0.000 -4.012 0.000) 4.012 6.375 ( 0.000 -1.682 0.000) 1.682 6.417 ( 0.000 -2.400 0.000) 2.400 6.439 ( 0.000 7.007 0.000) 7.007 6.455 ( 0.000 7.666 0.000) 7.666 6.540 ( 0.000 16.935 0.000) 16.935 6.640 ( 0.000 11.969 0.000) 11.969 6.681 ( 0.000 7.342 0.000) 7.342 6.712 ( 0.000 10.254 0.000) 10.254 6.839 ( 0.000 -2.850 0.000) 2.850 6.852 ( 0.000 9.962 0.000) 9.962 6.870 ( 0.000 2.978 0.000) 2.978 6.994 ( 0.000 3.033 0.000) 3.033 7.137 ( 0.000 4.087 0.000) 4.087 7.156 ( 0.000 5.334 0.000) 5.334 7.164 ( 0.000 -1.669 0.000) 1.669 7.311 ( 0.000 0.063 0.000) 0.063 7.420 ( 0.000 4.082 0.000) 4.082 7.493 ( 0.000 7.217 0.000) 7.217 7.576 ( 0.000 10.783 0.000) 10.783 7.579 ( 0.000 3.509 0.000) 3.509 7.615 ( 0.000 7.755 0.000) 7.755 7.645 ( 0.000 11.367 0.000) 11.367 7.653 ( 0.000 -1.164 0.000) 1.164 7.727 ( 0.000 1.550 0.000) 1.550 7.731 ( 0.000 9.452 0.000) 9.452 8.028 ( 0.000 1.064 0.000) 1.064 8.143 ( 0.000 1.148 0.000) 1.148 8.172 ( 0.000 8.038 0.000) 8.038 8.509 ( 0.000 2.783 0.000) 2.783 8.713 ( 0.000 -8.777 0.000) 8.777 8.812 ( 0.000 -7.546 0.000) 7.546 8.856 ( 0.000 -1.942 0.000) 1.942 8.988 ( 0.000 -8.955 0.000) 8.955 9.116 ( 0.000 -7.572 0.000) 7.572 9.175 ( 0.000 -9.984 0.000) 9.984 9.319 ( 0.000 -3.065 0.000) 3.065 9.344 ( 0.000 -8.156 0.000) 8.156 9.477 ( 0.000 -14.779 0.000) 14.779 9.482 ( 0.000 -6.969 0.000) 6.969 10.000 ( 0.000 -2.509 0.000) 2.509 ======================= Grid point 11 (8/63) ======================= q-point: ( 0.25 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.995 ( 9.457 17.509 0.000) 19.900 1.225 ( 7.920 21.268 0.000) 22.695 1.445 ( -8.900 5.978 0.000) 10.721 1.676 ( -7.232 9.862 0.000) 12.230 1.683 ( -6.548 7.744 0.000) 10.141 1.781 ( -13.486 6.883 0.000) 15.141 1.927 ( 4.109 13.217 0.000) 13.841 1.943 ( 3.114 5.032 0.000) 5.917 2.031 ( 1.962 6.175 0.000) 6.479 2.053 ( 0.489 7.978 0.000) 7.993 2.108 ( 10.365 26.597 0.000) 28.545 2.162 ( 6.843 15.070 0.000) 16.551 2.270 ( -1.901 9.954 0.000) 10.134 2.375 ( 2.059 7.899 0.000) 8.163 2.375 ( -2.624 15.923 0.000) 16.138 2.482 ( 0.599 2.196 0.000) 2.276 2.534 ( 3.511 10.721 0.000) 11.281 2.555 ( -1.181 12.364 0.000) 12.420 2.703 ( 4.680 6.261 0.000) 7.817 2.812 ( 0.518 15.948 0.000) 15.956 3.063 ( -3.200 0.228 0.000) 3.208 3.185 ( -10.593 9.544 0.000) 14.258 3.595 ( 6.148 -0.077 0.000) 6.148 3.756 ( -2.042 -0.806 0.000) 2.195 3.805 ( -0.332 -1.612 0.000) 1.645 3.884 ( -4.337 -2.410 0.000) 4.962 4.288 ( 4.898 9.739 0.000) 10.902 4.531 ( -5.215 16.841 0.000) 17.630 4.702 ( -1.350 7.582 0.000) 7.701 4.711 ( -1.101 21.211 0.000) 21.240 4.808 ( 1.702 15.639 0.000) 15.732 4.835 ( 1.013 9.979 0.000) 10.031 5.313 ( 3.410 2.309 0.000) 4.118 5.364 ( 0.778 -1.199 0.000) 1.429 5.452 ( 2.166 -2.746 0.000) 3.497 5.471 ( 3.943 -2.522 0.000) 4.681 5.588 ( -0.492 -7.128 0.000) 7.145 5.608 ( 0.989 -9.133 0.000) 9.187 5.650 ( -1.065 -7.117 0.000) 7.197 5.795 ( -4.682 -10.811 0.000) 11.781 5.890 ( 2.226 -0.902 0.000) 2.401 5.908 ( 2.007 -4.872 0.000) 5.269 6.169 ( -0.027 -3.230 0.000) 3.230 6.200 ( -1.509 -3.424 0.000) 3.742 6.379 ( 0.897 -1.052 0.000) 1.383 6.404 ( -0.492 0.255 0.000) 0.554 6.454 ( 0.916 8.052 0.000) 8.104 6.469 ( 0.387 9.794 0.000) 9.801 6.581 ( 3.853 11.595 0.000) 12.218 6.671 ( 2.582 10.936 0.000) 11.236 6.692 ( -0.057 8.046 0.000) 8.046 6.712 ( 0.553 9.770 0.000) 9.785 6.822 ( -0.429 -1.256 0.000) 1.327 6.846 ( -0.633 8.237 0.000) 8.261 6.910 ( 2.298 2.105 0.000) 3.116 6.975 ( -1.657 3.362 0.000) 3.748 7.125 ( -0.979 3.107 0.000) 3.258 7.131 ( -0.522 3.679 0.000) 3.716 7.245 ( 6.060 -0.511 0.000) 6.082 7.311 ( 0.061 1.431 0.000) 1.432 7.383 ( -3.242 2.960 0.000) 4.390 7.490 ( 0.080 7.896 0.000) 7.897 7.537 ( -4.977 -0.597 0.000) 5.012 7.557 ( -2.129 12.388 0.000) 12.570 7.614 ( -0.378 7.913 0.000) 7.922 7.630 ( -2.801 3.531 0.000) 4.507 7.666 ( 2.382 3.052 0.000) 3.872 7.688 ( 2.992 10.295 0.000) 10.721 7.794 ( 1.453 6.048 0.000) 6.220 8.007 ( -8.576 7.451 0.000) 11.360 8.052 ( 2.574 0.724 0.000) 2.674 8.202 ( -1.499 0.880 0.000) 1.738 8.544 ( 3.174 1.910 0.000) 3.704 8.684 ( -2.671 -7.082 0.000) 7.569 8.798 ( -0.243 -5.451 0.000) 5.456 8.844 ( -1.144 -1.666 0.000) 2.021 9.044 ( 4.454 -7.343 0.000) 8.588 9.127 ( 1.010 -8.124 0.000) 8.186 9.175 ( -0.284 -10.194 0.000) 10.198 9.232 ( -4.697 -1.606 0.000) 4.964 9.418 ( 3.350 -8.426 0.000) 9.067 9.469 ( 0.061 -4.936 0.000) 4.936 9.540 ( 4.965 -15.102 0.000) 15.897 9.887 ( -9.710 -3.700 0.000) 10.391 ======================= Grid point 12 (9/63) ======================= q-point: (-0.50 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.221 ( -12.069 11.126 0.000) 16.415 1.221 ( 12.069 11.126 0.000) 16.415 1.455 ( -13.814 12.038 0.000) 18.323 1.455 ( 13.814 12.038 0.000) 18.323 1.624 ( -1.035 11.544 0.000) 11.591 1.624 ( 1.035 11.544 0.000) 11.591 1.987 ( -0.077 5.614 0.000) 5.615 1.987 ( 0.077 5.614 0.000) 5.615 2.052 ( -0.262 7.639 0.000) 7.643 2.052 ( 0.262 7.639 0.000) 7.643 2.208 ( -2.156 13.151 0.000) 13.326 2.208 ( 2.156 13.151 0.000) 13.326 2.347 ( -7.271 11.689 0.000) 13.765 2.347 ( 7.271 11.689 0.000) 13.765 2.403 ( -5.765 19.713 0.000) 20.538 2.403 ( 5.765 19.713 0.000) 20.538 2.568 ( -0.729 9.056 0.000) 9.085 2.568 ( 0.729 9.056 0.000) 9.085 2.798 ( -3.198 5.461 0.000) 6.329 2.798 ( 3.198 5.461 0.000) 6.329 3.034 ( -2.761 8.616 0.000) 9.048 3.034 ( 2.761 8.616 0.000) 9.048 3.693 ( -4.011 -2.000 0.000) 4.482 3.693 ( 4.011 -2.000 0.000) 4.482 3.817 ( -1.939 -1.022 0.000) 2.192 3.817 ( 1.939 -1.022 0.000) 2.192 4.408 ( -6.670 12.627 0.000) 14.281 4.408 ( 6.670 12.627 0.000) 14.281 4.693 ( -0.379 15.219 0.000) 15.223 4.693 ( 0.379 15.219 0.000) 15.223 4.836 ( -1.028 12.669 0.000) 12.711 4.836 ( 1.028 12.669 0.000) 12.711 5.366 ( -1.005 0.309 0.000) 1.052 5.366 ( 1.005 0.309 0.000) 1.052 5.496 ( -1.656 -3.263 0.000) 3.659 5.496 ( 1.656 -3.263 0.000) 3.659 5.614 ( -2.488 -8.974 0.000) 9.312 5.614 ( 2.488 -8.974 0.000) 9.312 5.674 ( -6.076 -8.107 0.000) 10.131 5.674 ( 6.076 -8.107 0.000) 10.131 5.925 ( -0.654 -3.157 0.000) 3.224 5.925 ( 0.654 -3.157 0.000) 3.224 6.175 ( -0.785 -3.051 0.000) 3.150 6.175 ( 0.785 -3.051 0.000) 3.150 6.398 ( -0.471 -0.220 0.000) 0.520 6.398 ( 0.471 -0.220 0.000) 0.520 6.468 ( -0.427 10.811 0.000) 10.820 6.468 ( 0.427 10.811 0.000) 10.820 6.658 ( -3.096 8.653 0.000) 9.191 6.658 ( 3.096 8.653 0.000) 9.191 6.716 ( -1.185 9.471 0.000) 9.545 6.716 ( 1.185 9.471 0.000) 9.545 6.829 ( -0.914 2.957 0.000) 3.094 6.829 ( 0.914 2.957 0.000) 3.094 6.943 ( -1.368 3.037 0.000) 3.331 6.943 ( 1.368 3.037 0.000) 3.331 7.120 ( -0.374 3.225 0.000) 3.247 7.120 ( 0.374 3.225 0.000) 3.247 7.325 ( -1.862 2.336 0.000) 2.987 7.325 ( 1.862 2.336 0.000) 2.987 7.393 ( -8.096 -0.699 0.000) 8.126 7.393 ( 8.096 -0.699 0.000) 8.126 7.513 ( -1.645 8.734 0.000) 8.887 7.513 ( 1.645 8.734 0.000) 8.887 7.606 ( -0.011 5.591 0.000) 5.591 7.606 ( 0.011 5.591 0.000) 5.591 7.720 ( -1.662 6.323 0.000) 6.538 7.720 ( 1.662 6.323 0.000) 6.538 7.849 ( -6.209 9.101 0.000) 11.017 7.849 ( 6.209 9.101 0.000) 11.017 8.129 ( -4.672 -0.386 0.000) 4.688 8.129 ( 4.672 -0.386 0.000) 4.688 8.617 ( -3.803 -2.190 0.000) 4.389 8.617 ( 3.803 -2.190 0.000) 4.389 8.815 ( -1.525 -2.582 0.000) 2.999 8.815 ( 1.525 -2.582 0.000) 2.999 9.132 ( -3.331 -5.894 0.000) 6.770 9.132 ( 3.331 -5.894 0.000) 6.770 9.162 ( -0.130 -6.797 0.000) 6.798 9.162 ( 0.130 -6.797 0.000) 6.798 9.462 ( -1.112 -6.657 0.000) 6.749 9.462 ( 1.112 -6.657 0.000) 6.749 9.685 ( -9.399 -9.712 0.000) 13.515 9.685 ( 9.399 -9.712 0.000) 13.515 ======================= Grid point 15 (10/63) ======================= q-point: ( 0.00 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.290 ( 0.000 17.514 0.000) 17.514 1.597 ( 0.000 18.915 0.000) 18.915 1.641 ( 0.000 4.985 0.000) 4.985 1.858 ( 0.000 1.561 0.000) 1.561 1.896 ( 0.000 2.240 0.000) 2.240 1.976 ( 0.000 5.358 0.000) 5.358 1.991 ( 0.000 8.979 0.000) 8.979 2.135 ( 0.000 6.064 0.000) 6.064 2.218 ( 0.000 13.397 0.000) 13.397 2.222 ( 0.000 7.707 0.000) 7.707 2.321 ( 0.000 2.392 0.000) 2.392 2.323 ( 0.000 7.782 0.000) 7.782 2.411 ( 0.000 2.637 0.000) 2.637 2.617 ( 0.000 14.039 0.000) 14.039 2.651 ( 0.000 24.628 0.000) 24.628 2.701 ( 0.000 10.556 0.000) 10.556 2.799 ( 0.000 18.162 0.000) 18.162 2.814 ( 0.000 9.232 0.000) 9.232 2.871 ( 0.000 16.434 0.000) 16.434 3.036 ( 0.000 -1.801 0.000) 1.801 3.202 ( 0.000 16.665 0.000) 16.665 3.542 ( 0.000 9.835 0.000) 9.835 3.547 ( 0.000 3.615 0.000) 3.615 3.777 ( 0.000 -0.520 0.000) 0.520 3.779 ( 0.000 0.349 0.000) 0.349 3.861 ( 0.000 -4.357 0.000) 4.357 4.318 ( 0.000 -0.618 0.000) 0.618 4.511 ( 0.000 -8.076 0.000) 8.076 5.082 ( 0.000 15.761 0.000) 15.761 5.137 ( 0.000 20.206 0.000) 20.206 5.237 ( 0.000 14.293 0.000) 14.293 5.277 ( 0.000 17.774 0.000) 17.774 5.326 ( 0.000 7.773 0.000) 7.773 5.358 ( 0.000 4.394 0.000) 4.394 5.374 ( 0.000 -0.853 0.000) 0.853 5.375 ( 0.000 -1.226 0.000) 1.226 5.420 ( 0.000 0.374 0.000) 0.374 5.507 ( 0.000 -1.856 0.000) 1.856 5.566 ( 0.000 -2.927 0.000) 2.927 5.586 ( 0.000 -11.764 0.000) 11.764 5.790 ( 0.000 -2.967 0.000) 2.967 5.866 ( 0.000 0.180 0.000) 0.180 6.113 ( 0.000 -2.007 0.000) 2.007 6.141 ( 0.000 -3.533 0.000) 3.533 6.345 ( 0.000 -1.065 0.000) 1.065 6.352 ( 0.000 -3.085 0.000) 3.085 6.532 ( 0.000 2.544 0.000) 2.544 6.571 ( 0.000 3.347 0.000) 3.347 6.732 ( 0.000 -1.856 0.000) 1.856 6.752 ( 0.000 4.851 0.000) 4.851 6.821 ( 0.000 4.732 0.000) 4.732 6.850 ( 0.000 3.711 0.000) 3.711 6.872 ( 0.000 4.008 0.000) 4.008 6.965 ( 0.000 7.339 0.000) 7.339 6.972 ( 0.000 4.416 0.000) 4.416 7.095 ( 0.000 5.810 0.000) 5.810 7.146 ( 0.000 -0.063 0.000) 0.063 7.259 ( 0.000 4.955 0.000) 4.955 7.269 ( 0.000 5.346 0.000) 5.346 7.293 ( 0.000 -1.544 0.000) 1.544 7.461 ( 0.000 0.471 0.000) 0.471 7.596 ( 0.000 5.017 0.000) 5.017 7.623 ( 0.000 -0.143 0.000) 0.143 7.700 ( 0.000 2.517 0.000) 2.517 7.710 ( 0.000 6.705 0.000) 6.705 7.802 ( 0.000 3.414 0.000) 3.414 7.837 ( 0.000 10.696 0.000) 10.696 7.861 ( 0.000 8.456 0.000) 8.456 7.918 ( 0.000 8.271 0.000) 8.271 8.105 ( 0.000 6.437 0.000) 6.437 8.123 ( 0.000 -2.026 0.000) 2.026 8.303 ( 0.000 2.780 0.000) 2.780 8.542 ( 0.000 -7.403 0.000) 7.403 8.583 ( 0.000 -2.960 0.000) 2.960 8.683 ( 0.000 1.116 0.000) 1.116 8.803 ( 0.000 -2.713 0.000) 2.713 8.831 ( 0.000 -4.459 0.000) 4.459 8.940 ( 0.000 -9.526 0.000) 9.526 8.947 ( 0.000 -11.863 0.000) 11.863 9.180 ( 0.000 -7.381 0.000) 7.381 9.201 ( 0.000 -11.028 0.000) 11.028 9.290 ( 0.000 -0.000 0.000) 0.000 9.357 ( 0.000 -5.266 0.000) 5.266 9.915 ( 0.000 -5.984 0.000) 5.984 ======================= Grid point 16 (11/63) ======================= q-point: ( 0.25 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.336 ( 4.437 15.505 0.000) 16.128 1.578 ( -5.502 6.766 0.000) 8.720 1.623 ( 2.607 17.459 0.000) 17.653 1.824 ( -1.351 5.095 0.000) 5.271 1.867 ( -3.011 6.554 0.000) 7.213 1.888 ( -8.382 5.912 0.000) 10.258 2.031 ( 3.668 4.928 0.000) 6.143 2.126 ( -0.410 9.885 0.000) 9.893 2.183 ( -0.935 8.861 0.000) 8.910 2.206 ( -2.626 4.843 0.000) 5.509 2.332 ( 7.462 8.735 0.000) 11.489 2.432 ( 2.613 4.135 0.000) 4.891 2.529 ( 5.656 1.570 0.000) 5.870 2.606 ( 2.070 15.526 0.000) 15.663 2.628 ( -3.536 16.028 0.000) 16.413 2.715 ( 1.469 11.567 0.000) 11.659 2.785 ( -0.292 18.631 0.000) 18.634 2.838 ( 1.297 12.809 0.000) 12.874 2.867 ( 0.440 11.279 0.000) 11.288 3.030 ( -1.849 2.972 0.000) 3.501 3.210 ( 1.748 15.714 0.000) 15.811 3.430 ( -6.720 12.960 0.000) 14.599 3.617 ( 3.230 2.476 0.000) 4.070 3.757 ( -2.194 0.893 0.000) 2.369 3.782 ( 0.417 -0.666 0.000) 0.786 3.825 ( -2.660 -3.157 0.000) 4.128 4.372 ( 4.602 -1.669 0.000) 4.895 4.506 ( -0.850 -7.315 0.000) 7.364 5.059 ( -1.571 16.491 0.000) 16.565 5.097 ( -3.125 21.105 0.000) 21.335 5.229 ( -0.523 13.634 0.000) 13.644 5.284 ( -1.668 22.894 0.000) 22.954 5.314 ( 1.556 -2.280 0.000) 2.761 5.380 ( 0.269 -4.999 0.000) 5.007 5.384 ( 2.946 5.352 0.000) 6.109 5.402 ( 1.883 0.019 0.000) 1.883 5.462 ( 3.032 0.465 0.000) 3.067 5.484 ( -1.808 -1.905 0.000) 2.627 5.538 ( -2.580 -3.084 0.000) 4.021 5.575 ( -1.453 -8.762 0.000) 8.882 5.829 ( 3.186 -2.312 0.000) 3.936 5.881 ( 0.971 0.036 0.000) 0.972 6.111 ( -0.130 -2.179 0.000) 2.183 6.131 ( -0.855 -3.208 0.000) 3.320 6.349 ( 0.490 -1.394 0.000) 1.477 6.357 ( 0.374 -2.911 0.000) 2.935 6.551 ( 1.650 2.147 0.000) 2.708 6.586 ( 0.923 2.628 0.000) 2.785 6.756 ( 0.774 4.885 0.000) 4.946 6.764 ( 3.133 -1.614 0.000) 3.525 6.822 ( -1.364 3.779 0.000) 4.017 6.842 ( 1.725 4.019 0.000) 4.374 6.907 ( 1.067 6.889 0.000) 6.971 6.945 ( -2.626 4.525 0.000) 5.232 6.988 ( 2.445 5.704 0.000) 6.206 7.089 ( -1.048 6.304 0.000) 6.390 7.170 ( 1.447 1.334 0.000) 1.968 7.223 ( -2.835 3.170 0.000) 4.252 7.240 ( 0.779 -0.573 0.000) 0.967 7.341 ( 2.707 2.019 0.000) 3.377 7.434 ( -2.834 2.250 0.000) 3.618 7.496 ( -6.016 -1.779 0.000) 6.274 7.647 ( -0.540 6.747 0.000) 6.769 7.695 ( -1.318 3.082 0.000) 3.352 7.749 ( 3.582 5.646 0.000) 6.686 7.777 ( -0.700 7.013 0.000) 7.048 7.837 ( 0.059 10.510 0.000) 10.510 7.869 ( 0.441 7.026 0.000) 7.040 7.946 ( 2.194 7.514 0.000) 7.827 8.093 ( -3.150 0.260 0.000) 3.161 8.110 ( 0.721 4.859 0.000) 4.912 8.236 ( -5.173 1.515 0.000) 5.391 8.531 ( -0.725 -6.723 0.000) 6.762 8.562 ( -2.661 -0.889 0.000) 2.805 8.687 ( 3.101 -4.612 0.000) 5.557 8.791 ( -1.190 -3.123 0.000) 3.342 8.927 ( 1.653 -8.118 0.000) 8.285 8.942 ( -0.023 -9.717 0.000) 9.717 8.979 ( 7.312 -3.348 0.000) 8.042 9.191 ( 0.142 -4.494 0.000) 4.497 9.250 ( 3.544 -12.196 0.000) 12.701 9.267 ( -1.516 -3.335 0.000) 3.664 9.380 ( 3.529 -4.013 0.000) 5.344 9.803 ( -10.450 -5.154 0.000) 11.652 ======================= Grid point 17 (12/63) ======================= q-point: (-0.50 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.451 ( -6.616 10.995 0.000) 12.832 1.451 ( 6.616 10.995 0.000) 12.832 1.715 ( -6.852 13.035 0.000) 14.726 1.715 ( 6.852 13.035 0.000) 14.726 1.827 ( -1.512 6.852 0.000) 7.017 1.827 ( 1.512 6.852 0.000) 7.017 2.097 ( -2.724 6.901 0.000) 7.419 2.097 ( 2.724 6.901 0.000) 7.419 2.178 ( -0.447 6.302 0.000) 6.318 2.178 ( 0.447 6.302 0.000) 6.318 2.472 ( -5.251 5.168 0.000) 7.368 2.472 ( 5.251 5.168 0.000) 7.368 2.524 ( -5.043 11.140 0.000) 12.228 2.524 ( 5.043 11.140 0.000) 12.228 2.719 ( -3.441 8.178 0.000) 8.873 2.719 ( 3.441 8.178 0.000) 8.873 2.803 ( -2.619 17.818 0.000) 18.009 2.803 ( 2.619 17.818 0.000) 18.009 2.946 ( -5.572 6.839 0.000) 8.821 2.946 ( 5.572 6.839 0.000) 8.821 3.294 ( -6.287 15.607 0.000) 16.826 3.294 ( 6.287 15.607 0.000) 16.826 3.690 ( -4.061 1.698 0.000) 4.401 3.690 ( 4.061 1.698 0.000) 4.401 3.791 ( -0.709 -1.469 0.000) 1.631 3.791 ( 0.709 -1.469 0.000) 1.631 4.462 ( -3.678 -4.609 0.000) 5.897 4.462 ( 3.678 -4.609 0.000) 5.897 5.049 ( -1.038 19.388 0.000) 19.416 5.049 ( 1.038 19.388 0.000) 19.416 5.240 ( -1.755 13.448 0.000) 13.562 5.240 ( 1.755 13.448 0.000) 13.562 5.360 ( -2.021 1.638 0.000) 2.601 5.360 ( 2.021 1.638 0.000) 2.601 5.440 ( -2.043 -1.107 0.000) 2.324 5.440 ( 2.043 -1.107 0.000) 2.324 5.467 ( -4.323 -0.828 0.000) 4.402 5.467 ( 4.323 -0.828 0.000) 4.402 5.528 ( -3.037 -4.429 0.000) 5.370 5.528 ( 3.037 -4.429 0.000) 5.370 5.881 ( -1.417 -0.841 0.000) 1.648 5.881 ( 1.417 -0.841 0.000) 1.648 6.115 ( -0.604 -2.639 0.000) 2.707 6.115 ( 0.604 -2.639 0.000) 2.707 6.359 ( -0.290 -2.386 0.000) 2.403 6.359 ( 0.290 -2.386 0.000) 2.403 6.584 ( -1.222 1.848 0.000) 2.216 6.584 ( 1.222 1.848 0.000) 2.216 6.787 ( -1.838 4.212 0.000) 4.596 6.787 ( 1.838 4.212 0.000) 4.596 6.847 ( -3.408 -0.685 0.000) 3.476 6.847 ( 3.408 -0.685 0.000) 3.476 6.902 ( -0.467 8.241 0.000) 8.255 6.902 ( 0.467 8.241 0.000) 8.255 7.045 ( -2.937 5.915 0.000) 6.604 7.045 ( 2.937 5.915 0.000) 6.604 7.183 ( -0.968 2.151 0.000) 2.359 7.183 ( 0.968 2.151 0.000) 2.359 7.336 ( -6.783 -1.565 0.000) 6.961 7.336 ( 6.783 -1.565 0.000) 6.961 7.396 ( -3.328 1.481 0.000) 3.642 7.396 ( 3.328 1.481 0.000) 3.642 7.655 ( -1.668 6.072 0.000) 6.297 7.655 ( 1.668 6.072 0.000) 6.297 7.785 ( -0.354 8.568 0.000) 8.575 7.785 ( 0.354 8.568 0.000) 8.575 7.857 ( -1.738 7.073 0.000) 7.284 7.857 ( 1.738 7.073 0.000) 7.284 8.011 ( -4.343 4.695 0.000) 6.396 8.011 ( 4.343 4.695 0.000) 6.396 8.146 ( -3.237 2.203 0.000) 3.915 8.146 ( 3.237 2.203 0.000) 3.915 8.527 ( -0.612 -4.568 0.000) 4.609 8.527 ( 0.612 -4.568 0.000) 4.609 8.753 ( -2.748 -3.638 0.000) 4.559 8.753 ( 2.748 -3.638 0.000) 4.559 8.936 ( -0.406 -10.652 0.000) 10.660 8.936 ( 0.406 -10.652 0.000) 10.660 9.129 ( -6.046 1.134 0.000) 6.152 9.129 ( 6.046 1.134 0.000) 6.152 9.271 ( -0.950 -10.257 0.000) 10.301 9.271 ( 0.950 -10.257 0.000) 10.301 9.555 ( -12.753 -4.447 0.000) 13.506 9.555 ( 12.753 -4.447 0.000) 13.506 ======================= Grid point 20 (13/63) ======================= q-point: ( 0.00 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.602 ( 0.000 13.333 0.000) 13.333 1.735 ( 0.000 4.067 0.000) 4.067 1.857 ( 0.000 2.867 0.000) 2.867 1.932 ( 0.000 1.317 0.000) 1.317 1.958 ( 0.000 12.617 0.000) 12.617 2.098 ( 0.000 6.567 0.000) 6.567 2.137 ( 0.000 5.219 0.000) 5.219 2.231 ( 0.000 3.955 0.000) 3.955 2.365 ( 0.000 6.224 0.000) 6.224 2.370 ( 0.000 3.024 0.000) 3.024 2.451 ( 0.000 2.016 0.000) 2.016 2.473 ( 0.000 10.314 0.000) 10.314 2.476 ( 0.000 6.356 0.000) 6.356 2.849 ( 0.000 5.013 0.000) 5.013 2.870 ( 0.000 4.311 0.000) 4.311 2.998 ( 0.000 10.378 0.000) 10.378 3.007 ( 0.000 11.064 0.000) 11.064 3.009 ( 0.000 1.392 0.000) 1.392 3.152 ( 0.000 14.881 0.000) 14.881 3.225 ( 0.000 18.138 0.000) 18.138 3.503 ( 0.000 12.530 0.000) 12.530 3.648 ( 0.000 -0.386 0.000) 0.386 3.649 ( 0.000 6.955 0.000) 6.955 3.789 ( 0.000 -1.729 0.000) 1.729 3.798 ( 0.000 2.344 0.000) 2.344 3.853 ( 0.000 8.500 0.000) 8.500 4.231 ( 0.000 -7.236 0.000) 7.236 4.365 ( 0.000 -6.104 0.000) 6.104 5.112 ( 0.000 -9.709 0.000) 9.709 5.136 ( 0.000 -9.247 0.000) 9.247 5.180 ( 0.000 -7.988 0.000) 7.988 5.205 ( 0.000 -6.289 0.000) 6.289 5.399 ( 0.000 -0.519 0.000) 0.519 5.425 ( 0.000 -3.664 0.000) 3.664 5.441 ( 0.000 2.973 0.000) 2.973 5.523 ( 0.000 -1.548 0.000) 1.548 5.650 ( 0.000 23.382 0.000) 23.382 5.715 ( 0.000 17.917 0.000) 17.917 5.735 ( 0.000 3.541 0.000) 3.541 5.803 ( 0.000 21.690 0.000) 21.690 5.872 ( 0.000 0.755 0.000) 0.755 5.924 ( 0.000 24.775 0.000) 24.775 6.078 ( 0.000 -2.608 0.000) 2.608 6.101 ( 0.000 1.249 0.000) 1.249 6.310 ( 0.000 -0.766 0.000) 0.766 6.337 ( 0.000 0.332 0.000) 0.332 6.556 ( 0.000 -0.035 0.000) 0.035 6.587 ( 0.000 -1.603 0.000) 1.603 6.707 ( 0.000 0.256 0.000) 0.256 6.804 ( 0.000 1.204 0.000) 1.204 6.835 ( 0.000 -1.706 0.000) 1.706 6.918 ( 0.000 2.908 0.000) 2.908 6.922 ( 0.000 1.921 0.000) 1.921 7.095 ( 0.000 3.131 0.000) 3.131 7.101 ( 0.000 7.538 0.000) 7.538 7.179 ( 0.000 4.006 0.000) 4.006 7.183 ( 0.000 2.428 0.000) 2.428 7.261 ( 0.000 -0.679 0.000) 0.679 7.301 ( 0.000 -0.232 0.000) 0.232 7.352 ( 0.000 2.425 0.000) 2.425 7.465 ( 0.000 0.616 0.000) 0.616 7.642 ( 0.000 1.993 0.000) 1.993 7.687 ( 0.000 3.246 0.000) 3.246 7.733 ( 0.000 0.754 0.000) 0.754 7.815 ( 0.000 3.186 0.000) 3.186 7.840 ( 0.000 1.319 0.000) 1.319 7.959 ( 0.000 0.996 0.000) 0.996 7.970 ( 0.000 2.526 0.000) 2.526 8.042 ( 0.000 3.980 0.000) 3.980 8.124 ( 0.000 2.164 0.000) 2.164 8.218 ( 0.000 3.126 0.000) 3.126 8.251 ( 0.000 -6.245 0.000) 6.245 8.416 ( 0.000 -5.221 0.000) 5.221 8.418 ( 0.000 -8.335 0.000) 8.335 8.717 ( 0.000 -10.314 0.000) 10.314 8.742 ( 0.000 -9.654 0.000) 9.654 8.777 ( 0.000 0.551 0.000) 0.551 8.786 ( 0.000 4.113 0.000) 4.113 8.840 ( 0.000 3.569 0.000) 3.569 9.062 ( 0.000 -4.067 0.000) 4.067 9.066 ( 0.000 -2.140 0.000) 2.140 9.259 ( 0.000 -4.631 0.000) 4.631 9.295 ( 0.000 -0.091 0.000) 0.091 9.756 ( 0.000 -9.496 0.000) 9.496 ======================= Grid point 21 (14/63) ======================= q-point: ( 0.25 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.616 ( 1.360 11.986 0.000) 12.063 1.706 ( -2.458 5.581 0.000) 6.098 1.869 ( 1.090 2.894 0.000) 3.093 1.923 ( -0.994 1.507 0.000) 1.805 1.961 ( 0.450 12.995 0.000) 13.003 2.055 ( -4.825 8.278 0.000) 9.581 2.135 ( 3.186 5.286 0.000) 6.172 2.280 ( -1.023 3.373 0.000) 3.525 2.316 ( 0.002 6.797 0.000) 6.797 2.357 ( -0.618 7.383 0.000) 7.409 2.490 ( 2.266 2.396 0.000) 3.298 2.502 ( 2.351 7.215 0.000) 7.589 2.549 ( 5.605 1.124 0.000) 5.717 2.800 ( -7.012 2.461 0.000) 7.432 2.876 ( 2.664 6.593 0.000) 7.111 2.941 ( -0.068 11.425 0.000) 11.425 3.003 ( -0.261 8.936 0.000) 8.940 3.050 ( -1.291 0.388 0.000) 1.348 3.156 ( 0.537 14.882 0.000) 14.892 3.197 ( -2.282 17.907 0.000) 18.051 3.534 ( 3.148 15.160 0.000) 15.483 3.644 ( -0.430 5.069 0.000) 5.087 3.684 ( 2.753 4.555 0.000) 5.322 3.774 ( -1.307 -1.261 0.000) 1.816 3.794 ( -0.530 2.872 0.000) 2.920 3.824 ( -2.462 7.000 0.000) 7.420 4.263 ( 2.766 -8.021 0.000) 8.484 4.354 ( -1.110 -7.128 0.000) 7.214 5.114 ( 0.406 -9.040 0.000) 9.049 5.141 ( 0.294 -8.886 0.000) 8.890 5.173 ( -0.619 -8.028 0.000) 8.052 5.186 ( -1.639 -6.742 0.000) 6.938 5.403 ( 0.459 -0.722 0.000) 0.855 5.423 ( -0.266 -2.820 0.000) 2.833 5.456 ( 1.428 2.177 0.000) 2.603 5.515 ( -0.855 -0.868 0.000) 1.219 5.609 ( -2.078 17.055 0.000) 17.181 5.653 ( -4.045 16.590 0.000) 17.076 5.785 ( 2.676 11.949 0.000) 12.245 5.812 ( 0.254 19.742 0.000) 19.744 5.912 ( 2.746 5.066 0.000) 5.762 5.932 ( 0.921 20.406 0.000) 20.427 6.075 ( -0.251 -2.318 0.000) 2.331 6.094 ( -0.738 1.106 0.000) 1.329 6.316 ( 0.516 -0.838 0.000) 0.983 6.334 ( -0.282 0.044 0.000) 0.286 6.564 ( 0.779 -0.571 0.000) 0.966 6.589 ( 0.026 -1.909 0.000) 1.909 6.744 ( 3.472 0.173 0.000) 3.477 6.817 ( 1.280 1.587 0.000) 2.039 6.842 ( 0.306 -1.873 0.000) 1.898 6.868 ( -1.458 1.216 0.000) 1.899 7.019 ( 4.593 4.597 0.000) 6.498 7.077 ( -2.120 6.682 0.000) 7.010 7.102 ( 1.029 3.689 0.000) 3.830 7.188 ( -0.217 3.449 0.000) 3.456 7.197 ( 1.992 0.180 0.000) 2.000 7.230 ( -1.442 2.251 0.000) 2.673 7.249 ( -3.695 -0.003 0.000) 3.695 7.381 ( 2.040 1.344 0.000) 2.443 7.449 ( -2.008 0.129 0.000) 2.012 7.501 ( -8.364 1.859 0.000) 8.568 7.745 ( 0.819 1.344 0.000) 1.573 7.760 ( 1.157 3.899 0.000) 4.067 7.844 ( 3.689 3.466 0.000) 5.061 7.848 ( 1.368 1.967 0.000) 2.396 7.974 ( 0.220 2.628 0.000) 2.637 7.975 ( 0.955 2.103 0.000) 2.310 8.058 ( 1.091 3.646 0.000) 3.806 8.093 ( -3.122 0.099 0.000) 3.124 8.184 ( -2.747 1.235 0.000) 3.012 8.192 ( -3.237 -3.815 0.000) 5.004 8.424 ( 0.720 -4.404 0.000) 4.463 8.451 ( 1.076 -7.896 0.000) 7.969 8.714 ( 0.459 -4.225 0.000) 4.249 8.723 ( -1.605 -0.276 0.000) 1.629 8.725 ( -1.055 -7.372 0.000) 7.447 8.780 ( -0.454 -1.331 0.000) 1.406 8.994 ( 9.082 -0.457 0.000) 9.094 9.074 ( 0.973 -4.992 0.000) 5.086 9.083 ( 1.835 -2.763 0.000) 3.317 9.259 ( -3.377 0.184 0.000) 3.383 9.303 ( 4.739 -3.723 0.000) 6.027 9.668 ( -8.339 -8.048 0.000) 11.589 ======================= Grid point 22 (15/63) ======================= q-point: (-0.50 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.655 ( -2.426 8.836 0.000) 9.163 1.655 ( 2.426 8.836 0.000) 9.163 1.896 ( -1.499 2.392 0.000) 2.823 1.896 ( 1.499 2.392 0.000) 2.823 1.985 ( -2.187 11.816 0.000) 12.016 1.985 ( 2.187 11.816 0.000) 12.016 2.209 ( -4.005 4.007 0.000) 5.665 2.209 ( 4.005 4.007 0.000) 5.665 2.343 ( -0.936 8.320 0.000) 8.373 2.343 ( 0.936 8.320 0.000) 8.373 2.530 ( -0.407 2.137 0.000) 2.176 2.530 ( 0.407 2.137 0.000) 2.176 2.658 ( -6.254 2.114 0.000) 6.602 2.658 ( 6.254 2.114 0.000) 6.602 2.936 ( -2.097 10.576 0.000) 10.782 2.936 ( 2.097 10.576 0.000) 10.782 3.006 ( -1.269 1.497 0.000) 1.962 3.006 ( 1.269 1.497 0.000) 1.962 3.163 ( -0.698 16.729 0.000) 16.743 3.163 ( 0.698 16.729 0.000) 16.743 3.608 ( -3.364 13.802 0.000) 14.206 3.608 ( 3.364 13.802 0.000) 14.206 3.739 ( -2.333 1.814 0.000) 2.956 3.739 ( 2.333 1.814 0.000) 2.956 3.788 ( -0.526 3.078 0.000) 3.122 3.788 ( 0.526 3.078 0.000) 3.122 4.319 ( -2.462 -8.428 0.000) 8.780 4.319 ( 2.462 -8.428 0.000) 8.780 5.133 ( -1.230 -8.078 0.000) 8.171 5.133 ( 1.230 -8.078 0.000) 8.171 5.164 ( -0.041 -8.047 0.000) 8.047 5.164 ( 0.041 -8.047 0.000) 8.047 5.414 ( -0.564 -1.486 0.000) 1.590 5.414 ( 0.564 -1.486 0.000) 1.590 5.489 ( -1.672 0.624 0.000) 1.785 5.489 ( 1.672 0.624 0.000) 1.785 5.598 ( -1.144 15.820 0.000) 15.861 5.598 ( 1.144 15.820 0.000) 15.861 5.812 ( -0.345 17.749 0.000) 17.753 5.812 ( 0.345 17.749 0.000) 17.753 5.946 ( -0.320 11.329 0.000) 11.334 5.946 ( 0.320 11.329 0.000) 11.334 6.077 ( -0.658 -0.573 0.000) 0.872 6.077 ( 0.658 -0.573 0.000) 0.872 6.326 ( -0.477 -0.600 0.000) 0.766 6.326 ( 0.477 -0.600 0.000) 0.766 6.582 ( -0.782 -1.584 0.000) 1.766 6.582 ( 0.782 -1.584 0.000) 1.766 6.819 ( -3.038 -0.779 0.000) 3.136 6.819 ( 3.038 -0.779 0.000) 3.136 6.845 ( -1.179 1.092 0.000) 1.608 6.845 ( 1.179 1.092 0.000) 1.608 7.046 ( -0.186 5.528 0.000) 5.532 7.046 ( 0.186 5.528 0.000) 5.532 7.149 ( -2.757 3.850 0.000) 4.735 7.149 ( 2.757 3.850 0.000) 4.735 7.213 ( -0.515 1.136 0.000) 1.247 7.213 ( 0.515 1.136 0.000) 1.247 7.312 ( -8.293 0.647 0.000) 8.319 7.312 ( 8.293 0.647 0.000) 8.319 7.422 ( -2.109 0.834 0.000) 2.268 7.422 ( 2.109 0.834 0.000) 2.268 7.757 ( -0.525 3.362 0.000) 3.403 7.757 ( 0.525 3.362 0.000) 3.403 7.891 ( -1.162 3.168 0.000) 3.375 7.891 ( 1.162 3.168 0.000) 3.375 7.974 ( -0.167 2.520 0.000) 2.525 7.974 ( 0.167 2.520 0.000) 2.525 8.059 ( -0.607 1.159 0.000) 1.308 8.059 ( 0.607 1.159 0.000) 1.308 8.155 ( -0.541 -1.111 0.000) 1.236 8.155 ( 0.541 -1.111 0.000) 1.236 8.443 ( -1.136 -4.889 0.000) 5.020 8.443 ( 1.136 -4.889 0.000) 5.020 8.712 ( -0.159 -5.987 0.000) 5.989 8.712 ( 0.159 -5.987 0.000) 5.989 8.750 ( -2.348 -1.052 0.000) 2.573 8.750 ( 2.348 -1.052 0.000) 2.573 9.085 ( -0.514 -6.727 0.000) 6.746 9.085 ( 0.514 -6.727 0.000) 6.746 9.169 ( -5.552 1.068 0.000) 5.654 9.169 ( 5.552 1.068 0.000) 5.654 9.464 ( -10.791 -4.919 0.000) 11.860 9.464 ( 10.791 -4.919 0.000) 11.860 ======================= Grid point 25 (16/63) ======================= q-point: ( 0.00 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.802 ( 0.000 2.599 0.000) 2.599 1.829 ( 0.000 8.616 0.000) 8.616 1.875 ( 0.000 0.030 0.000) 0.030 1.951 ( 0.000 0.640 0.000) 0.640 2.222 ( 0.000 12.150 0.000) 12.150 2.230 ( 0.000 4.891 0.000) 4.891 2.238 ( 0.000 7.110 0.000) 7.110 2.305 ( 0.000 3.396 0.000) 3.396 2.438 ( 0.000 3.240 0.000) 3.240 2.453 ( 0.000 -1.048 0.000) 1.048 2.472 ( 0.000 4.392 0.000) 4.392 2.594 ( 0.000 4.045 0.000) 4.045 2.602 ( 0.000 2.542 0.000) 2.542 2.820 ( 0.000 -5.804 0.000) 5.804 2.838 ( 0.000 -4.607 0.000) 4.607 3.063 ( 0.000 -3.785 0.000) 3.785 3.144 ( 0.000 9.506 0.000) 9.506 3.244 ( 0.000 10.976 0.000) 10.976 3.383 ( 0.000 7.951 0.000) 7.951 3.563 ( 0.000 7.805 0.000) 7.805 3.631 ( 0.000 6.315 0.000) 6.315 3.687 ( 0.000 4.455 0.000) 4.455 3.822 ( 0.000 9.040 0.000) 9.040 3.843 ( 0.000 8.315 0.000) 8.315 3.881 ( 0.000 2.581 0.000) 2.581 4.034 ( 0.000 8.296 0.000) 8.296 4.081 ( 0.000 -3.936 0.000) 3.936 4.269 ( 0.000 -3.169 0.000) 3.169 4.896 ( 0.000 -10.222 0.000) 10.222 4.963 ( 0.000 -7.725 0.000) 7.725 5.000 ( 0.000 -9.491 0.000) 9.491 5.044 ( 0.000 -8.992 0.000) 8.992 5.382 ( 0.000 -0.745 0.000) 0.745 5.388 ( 0.000 -0.534 0.000) 0.534 5.459 ( 0.000 -1.222 0.000) 1.222 5.482 ( 0.000 -2.408 0.000) 2.408 5.802 ( 0.000 4.093 0.000) 4.093 5.910 ( 0.000 3.087 0.000) 3.087 5.976 ( 0.000 6.124 0.000) 6.124 6.026 ( 0.000 -1.737 0.000) 1.737 6.119 ( 0.000 19.880 0.000) 19.880 6.161 ( 0.000 12.417 0.000) 12.417 6.198 ( 0.000 8.414 0.000) 8.414 6.331 ( 0.000 3.049 0.000) 3.049 6.359 ( 0.000 1.847 0.000) 1.847 6.373 ( 0.000 16.065 0.000) 16.065 6.522 ( 0.000 -4.378 0.000) 4.378 6.537 ( 0.000 -1.385 0.000) 1.385 6.755 ( 0.000 4.397 0.000) 4.397 6.795 ( 0.000 -1.705 0.000) 1.705 6.813 ( 0.000 -0.329 0.000) 0.329 6.955 ( 0.000 1.016 0.000) 1.016 6.978 ( 0.000 3.325 0.000) 3.325 7.126 ( 0.000 1.046 0.000) 1.046 7.188 ( 0.000 -1.503 0.000) 1.503 7.204 ( 0.000 0.381 0.000) 0.381 7.259 ( 0.000 7.219 0.000) 7.219 7.276 ( 0.000 -1.016 0.000) 1.016 7.357 ( 0.000 -1.884 0.000) 1.884 7.360 ( 0.000 8.277 0.000) 8.277 7.493 ( 0.000 1.629 0.000) 1.629 7.689 ( 0.000 2.127 0.000) 2.127 7.722 ( 0.000 0.324 0.000) 0.324 7.728 ( 0.000 -1.366 0.000) 1.366 7.844 ( 0.000 0.028 0.000) 0.028 7.872 ( 0.000 1.783 0.000) 1.783 7.943 ( 0.000 -1.795 0.000) 1.795 7.985 ( 0.000 -0.611 0.000) 0.611 8.094 ( 0.000 1.482 0.000) 1.482 8.130 ( 0.000 -4.415 0.000) 4.415 8.133 ( 0.000 -1.735 0.000) 1.735 8.224 ( 0.000 -1.835 0.000) 1.835 8.318 ( 0.000 -0.915 0.000) 0.915 8.336 ( 0.000 -2.152 0.000) 2.152 8.537 ( 0.000 -7.325 0.000) 7.325 8.559 ( 0.000 -8.158 0.000) 8.158 8.813 ( 0.000 2.496 0.000) 2.496 8.831 ( 0.000 1.005 0.000) 1.005 8.901 ( 0.000 1.396 0.000) 1.396 9.004 ( 0.000 -2.315 0.000) 2.315 9.071 ( 0.000 1.274 0.000) 1.274 9.169 ( 0.000 -3.942 0.000) 3.942 9.279 ( 0.000 -1.172 0.000) 1.172 9.544 ( 0.000 -10.763 0.000) 10.763 ======================= Grid point 26 (17/63) ======================= q-point: ( 0.25 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.799 ( -0.126 3.574 0.000) 3.576 1.819 ( -0.841 7.740 0.000) 7.785 1.891 ( 1.379 0.133 0.000) 1.386 1.943 ( -0.819 0.613 0.000) 1.023 2.215 ( -0.351 10.675 0.000) 10.680 2.219 ( -0.538 7.963 0.000) 7.981 2.254 ( 1.300 7.133 0.000) 7.250 2.341 ( -1.764 2.647 0.000) 3.181 2.381 ( 2.791 0.570 0.000) 2.848 2.474 ( 0.058 4.354 0.000) 4.354 2.526 ( 3.102 0.958 0.000) 3.246 2.594 ( -0.853 1.840 0.000) 2.028 2.596 ( 0.643 2.776 0.000) 2.850 2.780 ( -5.536 -3.669 0.000) 6.642 2.849 ( 2.577 -6.077 0.000) 6.601 2.993 ( -5.013 -5.783 0.000) 7.653 3.161 ( 1.361 10.446 0.000) 10.535 3.229 ( -1.435 10.947 0.000) 11.040 3.419 ( 3.206 10.031 0.000) 10.531 3.545 ( -1.928 11.477 0.000) 11.638 3.660 ( 2.866 4.322 0.000) 5.186 3.768 ( 5.492 3.309 0.000) 6.411 3.816 ( -1.468 8.335 0.000) 8.464 3.832 ( 1.041 7.720 0.000) 7.789 3.879 ( -0.441 4.895 0.000) 4.915 4.004 ( -3.044 7.859 0.000) 8.428 4.103 ( 2.282 -5.001 0.000) 5.497 4.238 ( -2.931 -3.522 0.000) 4.582 4.906 ( 1.055 -10.110 0.000) 10.165 4.963 ( -0.195 -8.460 0.000) 8.462 4.998 ( -0.171 -9.049 0.000) 9.051 5.023 ( -1.817 -8.707 0.000) 8.894 5.383 ( 0.189 -0.780 0.000) 0.802 5.391 ( 0.114 -0.594 0.000) 0.605 5.464 ( 0.490 -1.474 0.000) 1.553 5.481 ( -0.151 -2.365 0.000) 2.370 5.795 ( -0.294 5.405 0.000) 5.413 5.861 ( -3.387 5.619 0.000) 6.561 5.997 ( 1.197 3.354 0.000) 3.562 6.032 ( 0.015 -1.981 0.000) 1.981 6.130 ( 1.266 18.354 0.000) 18.398 6.171 ( 0.247 10.788 0.000) 10.791 6.229 ( 3.064 12.158 0.000) 12.538 6.331 ( 0.137 2.597 0.000) 2.600 6.351 ( -1.626 11.089 0.000) 11.207 6.353 ( -1.017 6.749 0.000) 6.825 6.525 ( 0.287 -4.076 0.000) 4.087 6.535 ( -0.183 -2.052 0.000) 2.060 6.779 ( 2.100 3.275 0.000) 3.891 6.804 ( 0.726 -1.464 0.000) 1.634 6.829 ( 1.424 -0.334 0.000) 1.463 6.890 ( -2.497 1.073 0.000) 2.718 7.079 ( 4.197 1.061 0.000) 4.328 7.148 ( 1.988 -0.899 0.000) 2.181 7.163 ( -3.228 1.673 0.000) 3.636 7.173 ( 0.704 2.337 0.000) 2.441 7.232 ( -3.436 -0.981 0.000) 3.573 7.283 ( 1.226 6.241 0.000) 6.361 7.347 ( 0.312 4.716 0.000) 4.727 7.392 ( 1.832 2.016 0.000) 2.724 7.473 ( -1.836 1.547 0.000) 2.401 7.543 ( -8.703 2.466 0.000) 9.045 7.740 ( 1.188 -1.764 0.000) 2.127 7.791 ( 0.568 -1.211 0.000) 1.337 7.889 ( 4.793 0.954 0.000) 4.887 7.890 ( 1.903 2.109 0.000) 2.840 7.974 ( 2.593 -0.948 0.000) 2.760 7.991 ( 0.306 -0.264 0.000) 0.404 8.053 ( -4.513 -1.936 0.000) 4.911 8.105 ( 0.936 0.972 0.000) 1.349 8.151 ( -0.288 -2.000 0.000) 2.021 8.170 ( -4.557 -1.663 0.000) 4.851 8.334 ( 1.057 -2.462 0.000) 2.680 8.345 ( 0.439 -2.789 0.000) 2.823 8.538 ( 0.164 -7.453 0.000) 7.455 8.553 ( -0.476 -7.923 0.000) 7.937 8.815 ( -0.604 3.215 0.000) 3.271 8.815 ( 0.117 2.613 0.000) 2.616 8.941 ( 2.352 -2.931 0.000) 3.758 8.997 ( -0.640 -2.956 0.000) 3.024 9.096 ( 3.242 1.409 0.000) 3.535 9.225 ( 4.983 -3.774 0.000) 6.251 9.251 ( -2.687 -0.811 0.000) 2.806 9.488 ( -5.394 -9.225 0.000) 10.686 ======================= Grid point 27 (18/63) ======================= q-point: (-0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.803 ( -0.561 5.711 0.000) 5.739 1.803 ( 0.561 5.711 0.000) 5.739 1.920 ( -1.401 0.433 0.000) 1.466 1.920 ( 1.401 0.433 0.000) 1.466 2.213 ( -0.115 9.902 0.000) 9.903 2.213 ( 0.115 9.902 0.000) 9.903 2.288 ( -2.151 4.382 0.000) 4.881 2.288 ( 2.151 4.382 0.000) 4.881 2.459 ( -2.364 2.978 0.000) 3.802 2.459 ( 2.364 2.978 0.000) 3.802 2.569 ( -1.603 1.349 0.000) 2.095 2.569 ( 1.603 1.349 0.000) 2.095 2.654 ( -5.600 -1.609 0.000) 5.827 2.654 ( 5.600 -1.609 0.000) 5.827 2.909 ( -3.405 -6.611 0.000) 7.436 2.909 ( 3.405 -6.611 0.000) 7.436 3.194 ( -1.842 10.919 0.000) 11.073 3.194 ( 1.842 10.919 0.000) 11.073 3.489 ( -3.471 12.867 0.000) 13.327 3.489 ( 3.471 12.867 0.000) 13.327 3.733 ( -4.043 3.837 0.000) 5.574 3.733 ( 4.043 3.837 0.000) 5.574 3.858 ( -1.307 5.524 0.000) 5.677 3.858 ( 1.307 5.524 0.000) 5.677 3.914 ( -5.822 8.224 0.000) 10.076 3.914 ( 5.822 8.224 0.000) 10.076 4.167 ( -3.834 -4.910 0.000) 6.229 4.167 ( 3.834 -4.910 0.000) 6.229 4.939 ( -2.055 -9.889 0.000) 10.101 4.939 ( 2.055 -9.889 0.000) 10.101 4.998 ( -0.395 -8.238 0.000) 8.247 4.998 ( 0.395 -8.238 0.000) 8.247 5.389 ( -0.283 -0.720 0.000) 0.773 5.389 ( 0.283 -0.720 0.000) 0.773 5.475 ( -0.486 -2.025 0.000) 2.083 5.475 ( 0.486 -2.025 0.000) 2.083 5.807 ( -1.720 6.538 0.000) 6.761 5.807 ( 1.720 6.538 0.000) 6.761 6.019 ( -1.058 0.858 0.000) 1.362 6.019 ( 1.058 0.858 0.000) 1.362 6.160 ( -1.312 13.137 0.000) 13.202 6.160 ( 1.312 13.137 0.000) 13.202 6.297 ( -3.290 15.010 0.000) 15.367 6.297 ( 3.290 15.010 0.000) 15.367 6.339 ( -0.643 1.938 0.000) 2.042 6.339 ( 0.643 1.938 0.000) 2.042 6.531 ( -0.270 -3.208 0.000) 3.220 6.531 ( 0.270 -3.208 0.000) 3.220 6.811 ( -0.455 0.226 0.000) 0.508 6.811 ( 0.455 0.226 0.000) 0.508 6.857 ( -1.208 0.077 0.000) 1.211 6.857 ( 1.208 0.077 0.000) 1.211 7.109 ( -1.326 1.219 0.000) 1.801 7.109 ( 1.326 1.219 0.000) 1.801 7.173 ( -2.181 -1.120 0.000) 2.452 7.173 ( 2.181 -1.120 0.000) 2.452 7.271 ( -3.824 4.867 0.000) 6.190 7.271 ( 3.824 4.867 0.000) 6.190 7.387 ( -5.117 5.175 0.000) 7.278 7.387 ( 5.117 5.175 0.000) 7.278 7.432 ( -2.200 0.824 0.000) 2.349 7.432 ( 2.200 0.824 0.000) 2.349 7.771 ( -1.704 -2.134 0.000) 2.731 7.771 ( 1.704 -2.134 0.000) 2.731 7.949 ( -3.641 2.381 0.000) 4.350 7.949 ( 3.641 2.381 0.000) 4.350 7.977 ( -2.277 -0.156 0.000) 2.282 7.977 ( 2.277 -0.156 0.000) 2.282 8.063 ( -4.794 -0.842 0.000) 4.867 8.063 ( 4.794 -0.842 0.000) 4.867 8.134 ( -1.158 -1.362 0.000) 1.788 8.134 ( 1.158 -1.362 0.000) 1.788 8.347 ( -0.245 -3.322 0.000) 3.331 8.347 ( 0.245 -3.322 0.000) 3.331 8.544 ( -0.403 -7.608 0.000) 7.619 8.544 ( 0.403 -7.608 0.000) 7.619 8.813 ( -0.222 3.288 0.000) 3.295 8.813 ( 0.222 3.288 0.000) 3.295 8.977 ( -1.408 -4.069 0.000) 4.306 8.977 ( 1.408 -4.069 0.000) 4.306 9.180 ( -4.285 0.078 0.000) 4.286 9.180 ( 4.285 0.078 0.000) 4.286 9.353 ( -7.380 -5.773 0.000) 9.370 9.353 ( 7.380 -5.773 0.000) 9.370 ======================= Grid point 30 (19/63) ======================= q-point: ( 0.00 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.843 ( 0.000 1.515 0.000) 1.515 1.867 ( 0.000 -0.799 0.000) 0.799 1.941 ( 0.000 2.604 0.000) 2.604 1.960 ( 0.000 0.092 0.000) 0.092 2.359 ( 0.000 7.371 0.000) 7.371 2.368 ( 0.000 2.784 0.000) 2.784 2.376 ( 0.000 5.831 0.000) 5.831 2.411 ( 0.000 4.490 0.000) 4.490 2.420 ( 0.000 -1.985 0.000) 1.985 2.471 ( 0.000 -1.351 0.000) 1.351 2.548 ( 0.000 3.153 0.000) 3.153 2.602 ( 0.000 -1.903 0.000) 1.903 2.636 ( 0.000 0.745 0.000) 0.745 2.684 ( 0.000 -5.562 0.000) 5.562 2.775 ( 0.000 0.984 0.000) 0.984 2.907 ( 0.000 -9.507 0.000) 9.507 3.345 ( 0.000 9.377 0.000) 9.377 3.428 ( 0.000 6.981 0.000) 6.981 3.465 ( 0.000 -0.794 0.000) 0.794 3.532 ( 0.000 -3.563 0.000) 3.563 3.729 ( 0.000 1.137 0.000) 1.137 3.791 ( 0.000 -6.077 0.000) 6.077 3.880 ( 0.000 9.362 0.000) 9.362 3.954 ( 0.000 2.244 0.000) 2.244 4.055 ( 0.000 9.873 0.000) 9.873 4.141 ( 0.000 2.824 0.000) 2.824 4.178 ( 0.000 5.530 0.000) 5.530 4.235 ( 0.000 -0.768 0.000) 0.768 4.742 ( 0.000 -3.140 0.000) 3.140 4.811 ( 0.000 -8.256 0.000) 8.256 4.837 ( 0.000 -3.524 0.000) 3.524 4.871 ( 0.000 -6.668 0.000) 6.668 5.379 ( 0.000 0.700 0.000) 0.700 5.395 ( 0.000 1.178 0.000) 1.178 5.413 ( 0.000 -2.483 0.000) 2.483 5.432 ( 0.000 -2.307 0.000) 2.307 5.892 ( 0.000 4.417 0.000) 4.417 5.972 ( 0.000 -3.316 0.000) 3.316 5.981 ( 0.000 3.273 0.000) 3.273 6.022 ( 0.000 -0.343 0.000) 0.343 6.314 ( 0.000 4.667 0.000) 4.667 6.348 ( 0.000 4.215 0.000) 4.215 6.401 ( 0.000 3.797 0.000) 3.797 6.403 ( 0.000 2.052 0.000) 2.052 6.430 ( 0.000 -3.809 0.000) 3.809 6.452 ( 0.000 10.401 0.000) 10.401 6.465 ( 0.000 -2.692 0.000) 2.692 6.566 ( 0.000 0.193 0.000) 0.193 6.778 ( 0.000 0.159 0.000) 0.159 6.795 ( 0.000 -1.185 0.000) 1.185 6.864 ( 0.000 5.536 0.000) 5.536 6.948 ( 0.000 -2.163 0.000) 2.163 7.055 ( 0.000 3.847 0.000) 3.847 7.113 ( 0.000 -1.888 0.000) 1.888 7.211 ( 0.000 3.258 0.000) 3.258 7.220 ( 0.000 1.141 0.000) 1.141 7.244 ( 0.000 -1.227 0.000) 1.227 7.290 ( 0.000 -4.147 0.000) 4.147 7.415 ( 0.000 6.703 0.000) 6.703 7.503 ( 0.000 -1.473 0.000) 1.473 7.533 ( 0.000 8.139 0.000) 8.139 7.668 ( 0.000 -4.774 0.000) 4.774 7.705 ( 0.000 -0.461 0.000) 0.461 7.709 ( 0.000 -1.019 0.000) 1.019 7.850 ( 0.000 1.450 0.000) 1.450 7.896 ( 0.000 -2.603 0.000) 2.603 7.910 ( 0.000 1.983 0.000) 1.983 7.954 ( 0.000 -2.186 0.000) 2.186 8.086 ( 0.000 -0.310 0.000) 0.310 8.097 ( 0.000 -1.219 0.000) 1.219 8.125 ( 0.000 1.969 0.000) 1.969 8.173 ( 0.000 -2.659 0.000) 2.659 8.337 ( 0.000 2.120 0.000) 2.120 8.344 ( 0.000 2.705 0.000) 2.705 8.417 ( 0.000 -5.644 0.000) 5.644 8.418 ( 0.000 -4.563 0.000) 4.563 8.851 ( 0.000 1.324 0.000) 1.324 8.873 ( 0.000 3.540 0.000) 3.540 8.889 ( 0.000 -2.001 0.000) 2.001 8.948 ( 0.000 -3.378 0.000) 3.378 9.093 ( 0.000 0.845 0.000) 0.845 9.114 ( 0.000 -1.516 0.000) 1.516 9.271 ( 0.000 1.179 0.000) 1.179 9.353 ( 0.000 -7.148 0.000) 7.148 ======================= Grid point 31 (20/63) ======================= q-point: ( 0.25 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.854 ( 1.140 1.963 0.000) 2.270 1.883 ( 1.487 -0.899 0.000) 1.738 1.925 ( -1.537 2.802 0.000) 3.196 1.949 ( -1.096 -0.117 0.000) 1.102 2.347 ( -0.008 2.848 0.000) 2.848 2.365 ( -1.023 5.722 0.000) 5.812 2.371 ( -1.329 -0.331 0.000) 1.369 2.409 ( -0.413 3.812 0.000) 3.834 2.427 ( 3.655 6.350 0.000) 7.326 2.529 ( 3.005 -1.597 0.000) 3.403 2.545 ( -0.535 2.895 0.000) 2.944 2.593 ( -0.893 -1.551 0.000) 1.790 2.631 ( -0.318 1.127 0.000) 1.171 2.701 ( 1.691 -6.787 0.000) 6.994 2.719 ( -4.733 0.462 0.000) 4.756 2.836 ( -5.287 -8.635 0.000) 10.125 3.368 ( 1.694 9.620 0.000) 9.768 3.419 ( -0.835 7.719 0.000) 7.764 3.508 ( 3.129 -2.201 0.000) 3.825 3.541 ( 0.721 -4.295 0.000) 4.355 3.799 ( 5.793 1.069 0.000) 5.891 3.838 ( 5.038 -3.201 0.000) 5.968 3.898 ( 1.592 9.062 0.000) 9.201 3.966 ( 1.145 3.138 0.000) 3.340 4.035 ( -1.910 9.515 0.000) 9.705 4.102 ( -6.518 5.308 0.000) 8.406 4.131 ( -0.651 1.773 0.000) 1.889 4.215 ( -2.712 -1.694 0.000) 3.198 4.752 ( 1.080 -3.057 0.000) 3.242 4.818 ( 0.715 -7.818 0.000) 7.851 4.821 ( -1.552 -3.746 0.000) 4.055 4.859 ( -0.992 -6.429 0.000) 6.505 5.382 ( 0.292 0.791 0.000) 0.843 5.395 ( -0.093 1.042 0.000) 1.046 5.417 ( 0.333 -2.492 0.000) 2.515 5.431 ( -0.186 -2.317 0.000) 2.324 5.899 ( 0.703 4.713 0.000) 4.766 5.958 ( -1.907 3.980 0.000) 4.413 5.980 ( 0.712 -3.221 0.000) 3.299 6.012 ( -0.797 -1.143 0.000) 1.393 6.326 ( 1.207 4.957 0.000) 5.101 6.387 ( -1.292 4.365 0.000) 4.552 6.396 ( 3.352 1.490 0.000) 3.668 6.402 ( 0.643 3.397 0.000) 3.457 6.427 ( -1.310 4.540 0.000) 4.725 6.448 ( 1.488 -1.904 0.000) 2.417 6.480 ( 0.410 1.345 0.000) 1.406 6.543 ( -2.257 1.021 0.000) 2.477 6.792 ( 1.358 0.333 0.000) 1.399 6.810 ( 1.479 -1.198 0.000) 1.903 6.858 ( -0.806 3.735 0.000) 3.821 6.903 ( -3.039 -0.363 0.000) 3.060 7.094 ( 2.463 0.630 0.000) 2.542 7.109 ( 0.216 -1.256 0.000) 1.274 7.189 ( -2.740 1.317 0.000) 3.040 7.212 ( -2.816 -0.884 0.000) 2.952 7.256 ( 4.475 3.984 0.000) 5.991 7.325 ( 3.146 -2.899 0.000) 4.278 7.411 ( -0.770 5.328 0.000) 5.384 7.479 ( -2.485 -1.354 0.000) 2.830 7.536 ( 0.178 7.949 0.000) 7.951 7.611 ( -5.196 4.330 0.000) 6.764 7.672 ( 0.378 -5.102 0.000) 5.116 7.715 ( -1.555 -5.361 0.000) 5.582 7.907 ( 4.563 1.293 0.000) 4.742 7.930 ( 1.973 1.943 0.000) 2.769 7.943 ( 3.885 -2.023 0.000) 4.380 7.970 ( 1.419 -1.770 0.000) 2.269 8.057 ( -2.234 1.668 0.000) 2.788 8.100 ( -0.393 -2.465 0.000) 2.497 8.113 ( -1.269 0.651 0.000) 1.427 8.138 ( -3.278 -1.522 0.000) 3.614 8.335 ( -0.133 1.933 0.000) 1.938 8.342 ( -0.279 2.381 0.000) 2.397 8.415 ( -0.179 -5.611 0.000) 5.614 8.415 ( -0.184 -4.769 0.000) 4.773 8.856 ( 0.426 1.333 0.000) 1.399 8.871 ( -0.246 3.021 0.000) 3.031 8.889 ( 0.368 -2.142 0.000) 2.174 8.937 ( -1.088 -3.214 0.000) 3.393 9.122 ( 2.854 1.343 0.000) 3.155 9.159 ( 3.846 -2.549 0.000) 4.614 9.248 ( -2.206 1.253 0.000) 2.537 9.323 ( -2.923 -6.250 0.000) 6.900 ======================= Grid point 32 (21/63) ======================= q-point: (-0.50 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.887 ( -1.998 2.636 0.000) 3.307 1.887 ( 1.998 2.636 0.000) 3.308 1.918 ( -1.871 -0.674 0.000) 1.989 1.918 ( 1.871 -0.674 0.000) 1.989 2.345 ( -0.637 4.117 0.000) 4.166 2.345 ( 0.637 4.117 0.000) 4.166 2.389 ( -1.567 1.792 0.000) 2.380 2.389 ( 1.567 1.792 0.000) 2.380 2.505 ( -3.694 3.839 0.000) 5.328 2.505 ( 3.694 3.839 0.000) 5.328 2.570 ( -1.372 -1.311 0.000) 1.897 2.570 ( 1.372 -1.311 0.000) 1.897 2.640 ( -1.990 1.518 0.000) 2.503 2.640 ( 1.990 1.518 0.000) 2.503 2.750 ( -3.230 -8.158 0.000) 8.774 2.750 ( 3.230 -8.158 0.000) 8.774 3.398 ( -1.277 9.072 0.000) 9.162 3.398 ( 1.277 9.072 0.000) 9.162 3.547 ( -0.549 -4.673 0.000) 4.705 3.547 ( 0.549 -4.673 0.000) 4.705 3.910 ( -2.560 5.816 0.000) 6.354 3.910 ( 2.560 5.816 0.000) 6.354 3.955 ( -6.955 2.080 0.000) 7.259 3.955 ( 6.955 2.080 0.000) 7.259 3.993 ( -1.723 7.170 0.000) 7.374 3.993 ( 1.723 7.170 0.000) 7.374 4.145 ( -2.849 -1.659 0.000) 3.297 4.145 ( 2.849 -1.659 0.000) 3.297 4.784 ( -1.967 -3.328 0.000) 3.866 4.784 ( 1.967 -3.328 0.000) 3.866 4.837 ( -1.136 -6.900 0.000) 6.993 4.837 ( 1.136 -6.900 0.000) 6.993 5.390 ( -0.436 0.886 0.000) 0.987 5.390 ( 0.436 0.886 0.000) 0.987 5.425 ( -0.401 -2.410 0.000) 2.443 5.425 ( 0.401 -2.410 0.000) 2.443 5.921 ( -1.581 4.774 0.000) 5.029 5.921 ( 1.581 4.774 0.000) 5.029 5.996 ( -0.819 -2.470 0.000) 2.602 5.996 ( 0.819 -2.470 0.000) 2.602 6.356 ( -1.680 4.900 0.000) 5.180 6.356 ( 1.680 4.900 0.000) 5.180 6.407 ( -0.690 2.356 0.000) 2.455 6.407 ( 0.690 2.356 0.000) 2.455 6.473 ( -1.632 -0.492 0.000) 1.704 6.473 ( 1.632 -0.492 0.000) 1.704 6.483 ( -3.250 3.010 0.000) 4.429 6.483 ( 3.250 3.010 0.000) 4.429 6.828 ( -2.024 1.200 0.000) 2.353 6.828 ( 2.024 1.200 0.000) 2.353 6.850 ( -2.358 -0.782 0.000) 2.484 6.850 ( 2.358 -0.782 0.000) 2.484 7.131 ( -2.515 1.186 0.000) 2.780 7.131 ( 2.515 1.186 0.000) 2.780 7.152 ( -2.954 -0.849 0.000) 3.073 7.152 ( 2.954 -0.849 0.000) 3.073 7.359 ( -4.710 3.269 0.000) 5.733 7.359 ( 4.710 3.269 0.000) 5.733 7.403 ( -4.488 -1.256 0.000) 4.661 7.403 ( 4.488 -1.256 0.000) 4.661 7.545 ( -1.248 7.466 0.000) 7.569 7.545 ( 1.248 7.466 0.000) 7.569 7.685 ( -1.073 -5.882 0.000) 5.979 7.685 ( 1.073 -5.882 0.000) 5.979 7.969 ( -0.129 0.888 0.000) 0.898 7.969 ( 0.129 0.888 0.000) 0.898 7.993 ( -0.748 -0.600 0.000) 0.959 7.993 ( 0.748 -0.600 0.000) 0.959 8.050 ( -4.057 1.137 0.000) 4.214 8.050 ( 4.057 1.137 0.000) 4.214 8.094 ( -0.558 -2.360 0.000) 2.425 8.094 ( 0.558 -2.360 0.000) 2.425 8.335 ( -0.257 2.033 0.000) 2.049 8.335 ( 0.257 2.033 0.000) 2.049 8.413 ( -0.018 -5.270 0.000) 5.270 8.413 ( 0.018 -5.270 0.000) 5.270 8.864 ( -0.419 1.994 0.000) 2.038 8.864 ( 0.419 1.994 0.000) 2.038 8.909 ( -1.480 -2.695 0.000) 3.074 8.909 ( 1.480 -2.695 0.000) 3.074 9.189 ( -3.514 1.344 0.000) 3.762 9.189 ( 3.514 1.344 0.000) 3.762 9.246 ( -4.487 -4.267 0.000) 6.192 9.246 ( 4.487 -4.267 0.000) 6.192 ======================= Grid point 65 (22/63) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.423 ( 0.000 0.000 20.920) 20.920 0.492 ( 0.000 0.000 24.793) 24.793 0.838 ( 0.000 0.000 41.095) 41.095 1.098 ( 0.000 0.000 -11.764) 11.764 1.341 ( 0.000 0.000 -14.262) 14.262 1.615 ( 0.000 0.000 3.868) 3.868 1.667 ( 0.000 0.000 2.595) 2.595 1.717 ( 0.000 0.000 -0.230) 0.230 1.768 ( 0.000 0.000 -5.153) 5.153 1.862 ( 0.000 0.000 -0.802) 0.802 1.883 ( 0.000 0.000 2.067) 2.067 1.912 ( 0.000 0.000 1.084) 1.084 1.931 ( 0.000 0.000 1.996) 1.996 1.973 ( 0.000 0.000 -1.283) 1.283 2.116 ( 0.000 0.000 -9.410) 9.410 2.191 ( 0.000 0.000 0.109) 0.109 2.194 ( 0.000 0.000 0.012) 0.012 2.373 ( 0.000 0.000 -15.952) 15.952 2.592 ( 0.000 0.000 15.419) 15.419 2.724 ( 0.000 0.000 4.055) 4.055 3.140 ( 0.000 0.000 -9.088) 9.088 3.253 ( 0.000 0.000 -13.663) 13.663 3.298 ( 0.000 0.000 8.993) 8.993 3.691 ( 0.000 0.000 -9.104) 9.104 3.894 ( 0.000 0.000 0.292) 0.292 3.911 ( 0.000 0.000 -0.413) 0.413 4.069 ( 0.000 0.000 4.411) 4.411 4.078 ( 0.000 0.000 4.706) 4.706 4.124 ( 0.000 0.000 0.593) 0.593 4.153 ( 0.000 0.000 -0.579) 0.579 4.775 ( 0.000 0.000 3.986) 3.986 4.968 ( 0.000 0.000 -4.858) 4.858 5.424 ( 0.000 0.000 5.748) 5.748 5.478 ( 0.000 0.000 -0.494) 0.494 5.534 ( 0.000 0.000 3.532) 3.532 5.690 ( 0.000 0.000 4.090) 4.090 5.774 ( 0.000 0.000 0.099) 0.099 5.788 ( 0.000 0.000 -7.214) 7.214 5.829 ( 0.000 0.000 0.068) 0.068 5.905 ( 0.000 0.000 3.051) 3.051 6.033 ( 0.000 0.000 1.761) 1.761 6.062 ( 0.000 0.000 -2.423) 2.423 6.093 ( 0.000 0.000 -1.706) 1.706 6.096 ( 0.000 0.000 -4.773) 4.773 6.113 ( 0.000 0.000 -0.786) 0.786 6.144 ( 0.000 0.000 -5.643) 5.643 6.195 ( 0.000 0.000 2.122) 2.122 6.335 ( 0.000 0.000 -3.511) 3.511 6.369 ( 0.000 0.000 5.596) 5.596 6.423 ( 0.000 0.000 0.217) 0.217 6.428 ( 0.000 0.000 2.079) 2.079 6.437 ( 0.000 0.000 -0.124) 0.124 6.609 ( 0.000 0.000 10.070) 10.070 6.817 ( 0.000 0.000 0.578) 0.578 7.008 ( 0.000 0.000 3.260) 3.260 7.025 ( 0.000 0.000 -0.776) 0.776 7.140 ( 0.000 0.000 1.403) 1.403 7.159 ( 0.000 0.000 0.298) 0.298 7.192 ( 0.000 0.000 -3.501) 3.501 7.203 ( 0.000 0.000 -1.217) 1.217 7.234 ( 0.000 0.000 1.308) 1.308 7.267 ( 0.000 0.000 -0.242) 0.242 7.328 ( 0.000 0.000 -7.026) 7.026 7.367 ( 0.000 0.000 2.688) 2.688 7.476 ( 0.000 0.000 -12.324) 12.324 7.481 ( 0.000 0.000 -1.994) 1.994 7.547 ( 0.000 0.000 0.034) 0.034 7.550 ( 0.000 0.000 -0.065) 0.065 7.775 ( 0.000 0.000 7.522) 7.522 7.898 ( 0.000 0.000 7.084) 7.084 7.999 ( 0.000 0.000 0.540) 0.540 8.000 ( 0.000 0.000 -3.143) 3.143 8.569 ( 0.000 0.000 5.057) 5.057 8.835 ( 0.000 0.000 -4.991) 4.991 8.904 ( 0.000 0.000 -1.438) 1.438 8.905 ( 0.000 0.000 -0.629) 0.629 9.221 ( 0.000 0.000 2.442) 2.442 9.277 ( 0.000 0.000 -0.490) 0.490 9.379 ( 0.000 0.000 0.942) 0.942 9.405 ( 0.000 0.000 0.994) 0.994 9.438 ( 0.000 0.000 0.145) 0.145 9.528 ( 0.000 0.000 -1.877) 1.877 9.703 ( 0.000 0.000 1.730) 1.730 9.832 ( 0.000 0.000 -3.565) 3.565 ======================= Grid point 66 (23/63) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.646 ( 17.071 0.000 13.520) 21.776 0.709 ( 22.205 0.000 11.255) 24.895 1.191 ( 21.835 0.000 24.714) 32.978 1.193 ( 8.784 0.000 -9.571) 12.991 1.280 ( 1.605 0.000 -6.706) 6.896 1.460 ( -12.798 0.000 4.098) 13.438 1.536 ( -15.415 0.000 1.642) 15.502 1.597 ( -7.134 0.000 -0.165) 7.136 1.612 ( -15.656 0.000 -2.625) 15.874 1.840 ( 4.642 0.000 -0.993) 4.747 1.932 ( 0.352 0.000 0.387) 0.523 1.950 ( -1.001 0.000 0.079) 1.004 1.967 ( 7.604 0.000 -1.843) 7.824 2.021 ( 5.860 0.000 0.741) 5.907 2.225 ( 2.290 0.000 0.012) 2.290 2.226 ( 2.314 0.000 -0.013) 2.314 2.310 ( -0.234 0.000 -4.140) 4.146 2.357 ( 7.730 0.000 -11.397) 13.771 2.491 ( -14.340 0.000 8.973) 16.916 2.722 ( 4.933 0.000 11.320) 12.348 2.977 ( -6.878 0.000 -9.903) 12.057 3.112 ( -13.759 0.000 -1.135) 13.806 3.404 ( 5.874 0.000 -12.565) 13.870 3.657 ( -4.916 0.000 -14.303) 15.124 3.897 ( 0.280 0.000 0.240) 0.369 3.909 ( -0.196 0.000 -0.255) 0.322 4.078 ( 4.148 0.000 10.302) 11.105 4.127 ( 0.331 0.000 0.331) 0.468 4.148 ( -0.479 0.000 -0.495) 0.689 4.168 ( 4.198 0.000 7.051) 8.206 4.756 ( 1.217 0.000 2.496) 2.777 4.908 ( -4.945 0.000 -3.067) 5.819 5.446 ( -2.116 0.000 1.489) 2.587 5.484 ( -1.708 0.000 6.972) 7.178 5.517 ( 3.634 0.000 1.476) 3.922 5.571 ( -4.563 0.000 4.648) 6.514 5.782 ( 0.555 0.000 -1.251) 1.369 5.838 ( 3.947 0.000 -0.725) 4.013 5.880 ( 3.033 0.000 2.521) 3.944 5.909 ( 0.497 0.000 2.930) 2.972 5.982 ( -2.991 0.000 1.537) 3.363 6.031 ( -0.718 0.000 0.145) 0.732 6.060 ( 0.005 0.000 2.672) 2.672 6.102 ( 1.435 0.000 -1.758) 2.269 6.107 ( 1.571 0.000 -0.960) 1.841 6.225 ( 2.706 0.000 0.733) 2.803 6.249 ( 0.937 0.000 -7.203) 7.263 6.323 ( -1.555 0.000 3.143) 3.507 6.327 ( -0.946 0.000 -3.364) 3.495 6.380 ( -3.411 0.000 0.375) 3.432 6.400 ( -1.665 0.000 0.561) 1.757 6.419 ( -1.596 0.000 -0.399) 1.645 6.758 ( 6.957 0.000 4.000) 8.025 6.864 ( 2.878 0.000 2.004) 3.507 6.982 ( -1.665 0.000 2.543) 3.040 7.058 ( 0.068 0.000 1.988) 1.989 7.070 ( -4.324 0.000 -0.724) 4.384 7.138 ( -1.272 0.000 1.626) 2.064 7.177 ( 1.752 0.000 0.616) 1.857 7.206 ( 0.549 0.000 0.112) 0.560 7.243 ( -0.086 0.000 0.182) 0.201 7.257 ( -1.002 0.000 0.003) 1.002 7.313 ( 2.744 0.000 -10.775) 11.119 7.373 ( 1.256 0.000 1.938) 2.309 7.473 ( -1.506 0.000 -2.170) 2.641 7.478 ( -4.116 0.000 -13.560) 14.171 7.533 ( 0.090 0.000 0.782) 0.787 7.559 ( -0.069 0.000 -0.493) 0.498 7.764 ( -0.090 0.000 7.856) 7.856 7.916 ( -4.693 0.000 4.602) 6.573 8.017 ( 2.892 0.000 -3.388) 4.454 8.065 ( 4.484 0.000 -3.497) 5.686 8.577 ( 0.363 0.000 5.034) 5.047 8.668 ( -7.565 0.000 7.415) 10.593 8.858 ( 0.467 0.000 -4.817) 4.840 8.900 ( -2.129 0.000 -3.559) 4.147 9.239 ( 0.571 0.000 2.919) 2.974 9.268 ( 1.901 0.000 1.715) 2.560 9.327 ( 2.103 0.000 2.242) 3.075 9.400 ( -1.225 0.000 1.078) 1.632 9.525 ( 0.660 0.000 -1.802) 1.919 9.580 ( -2.344 0.000 -4.147) 4.764 9.882 ( 8.381 0.000 -5.589) 10.074 9.926 ( 7.285 0.000 -8.281) 11.030 ======================= Grid point 67 (24/63) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( -19.579 0.000 6.011) 20.481 1.042 ( 19.579 0.000 6.011) 20.481 1.160 ( -21.674 0.000 4.898) 22.220 1.160 ( 21.674 0.000 4.898) 22.220 1.357 ( -7.254 0.000 -6.529) 9.760 1.357 ( 7.254 0.000 -6.529) 9.760 1.404 ( -11.244 0.000 -5.075) 12.336 1.404 ( 11.244 0.000 -5.075) 12.336 1.778 ( -22.183 0.000 9.829) 24.263 1.778 ( 22.183 0.000 9.829) 24.263 1.937 ( -0.528 0.000 0.737) 0.906 1.937 ( 0.528 0.000 0.737) 0.906 2.052 ( -5.075 0.000 1.022) 5.177 2.052 ( 5.075 0.000 1.022) 5.177 2.222 ( -5.830 0.000 7.859) 9.786 2.222 ( 5.830 0.000 7.859) 9.786 2.252 ( -0.068 0.000 -0.041) 0.079 2.252 ( 0.068 0.000 -0.041) 0.079 2.677 ( -17.100 0.000 -9.038) 19.342 2.677 ( 17.100 0.000 -9.038) 19.342 2.920 ( -6.705 0.000 -0.425) 6.718 2.920 ( 6.705 0.000 -0.425) 6.718 3.522 ( -6.938 0.000 -17.209) 18.554 3.522 ( 6.938 0.000 -17.209) 18.554 3.904 ( -0.354 0.000 0.047) 0.357 3.904 ( 0.354 0.000 0.047) 0.357 4.136 ( -0.596 0.000 -0.173) 0.621 4.136 ( 0.596 0.000 -0.173) 0.621 4.177 ( -3.510 0.000 11.542) 12.064 4.177 ( 3.510 0.000 11.542) 12.064 4.817 ( -4.073 0.000 -0.090) 4.074 4.817 ( 4.073 0.000 -0.090) 4.074 5.413 ( -1.225 0.000 3.033) 3.271 5.413 ( 1.225 0.000 3.033) 3.271 5.576 ( -2.359 0.000 -0.893) 2.522 5.576 ( 2.359 0.000 -0.893) 2.522 5.848 ( -4.858 0.000 2.180) 5.324 5.848 ( 4.858 0.000 2.180) 5.324 5.929 ( -3.385 0.000 2.144) 4.007 5.929 ( 3.385 0.000 2.144) 4.007 5.932 ( -1.875 0.000 2.486) 3.114 5.932 ( 1.875 0.000 2.486) 3.114 6.122 ( -0.344 0.000 -1.221) 1.268 6.122 ( 0.344 0.000 -1.221) 1.268 6.185 ( -6.583 0.000 -0.295) 6.589 6.185 ( 6.583 0.000 -0.295) 6.589 6.287 ( -3.026 0.000 -1.437) 3.349 6.287 ( 3.026 0.000 -1.437) 3.349 6.328 ( -1.651 0.000 0.868) 1.865 6.328 ( 1.651 0.000 0.868) 1.865 6.389 ( -0.872 0.000 -0.237) 0.904 6.389 ( 0.872 0.000 -0.237) 0.904 6.866 ( -3.762 0.000 3.525) 5.155 6.866 ( 3.762 0.000 3.525) 5.155 6.972 ( -1.566 0.000 1.004) 1.860 6.972 ( 1.566 0.000 1.004) 1.860 7.109 ( -1.936 0.000 0.374) 1.972 7.109 ( 1.936 0.000 0.374) 1.972 7.218 ( -1.474 0.000 1.109) 1.845 7.218 ( 1.474 0.000 1.109) 1.845 7.229 ( -0.787 0.000 -0.010) 0.787 7.229 ( 0.787 0.000 -0.010) 0.787 7.386 ( -4.263 0.000 -12.316) 13.033 7.386 ( 4.263 0.000 -12.316) 13.033 7.422 ( -3.111 0.000 -0.358) 3.132 7.422 ( 3.111 0.000 -0.358) 3.132 7.548 ( -0.932 0.000 -0.180) 0.949 7.548 ( 0.932 0.000 -0.180) 0.949 7.806 ( -4.597 0.000 7.558) 8.846 7.806 ( 4.597 0.000 7.558) 8.846 8.078 ( -2.474 0.000 -4.150) 4.832 8.078 ( 2.474 0.000 -4.150) 4.832 8.590 ( -1.613 0.000 4.950) 5.206 8.590 ( 1.613 0.000 4.950) 5.206 8.873 ( -1.088 0.000 -3.874) 4.024 8.873 ( 1.088 0.000 -3.874) 4.024 9.271 ( -1.629 0.000 2.077) 2.640 9.271 ( 1.629 0.000 2.077) 2.640 9.367 ( -2.097 0.000 -0.119) 2.100 9.367 ( 2.097 0.000 -0.119) 2.100 9.542 ( -1.241 0.000 -0.659) 1.405 9.542 ( 1.241 0.000 -0.659) 1.405 9.976 ( -1.878 0.000 -5.742) 6.041 9.976 ( 1.878 0.000 -5.742) 6.041 ======================= Grid point 70 (25/63) ======================= q-point: ( 0.00 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.754 ( 0.000 21.037 14.748) 25.691 0.767 ( 0.000 14.835 21.451) 26.081 1.231 ( 0.000 37.591 17.445) 41.442 1.361 ( 0.000 20.348 -10.158) 22.743 1.406 ( 0.000 6.064 -11.165) 12.705 1.645 ( 0.000 3.452 2.648) 4.350 1.742 ( 0.000 6.665 0.000) 6.665 1.791 ( 0.000 2.225 -3.200) 3.898 1.850 ( 0.000 7.890 1.700) 8.071 1.870 ( 0.000 2.247 -0.093) 2.249 1.879 ( 0.000 3.714 0.607) 3.764 1.955 ( 0.000 4.291 2.243) 4.842 2.012 ( 0.000 8.226 1.962) 8.457 2.120 ( 0.000 11.350 -2.032) 11.531 2.187 ( 0.000 7.429 -5.898) 9.485 2.312 ( 0.000 10.543 0.478) 10.554 2.319 ( 0.000 7.232 -8.570) 11.213 2.411 ( 0.000 6.932 -9.462) 11.729 2.576 ( 0.000 -1.092 15.293) 15.332 2.734 ( 0.000 2.524 7.733) 8.134 3.158 ( 0.000 2.452 -9.005) 9.333 3.199 ( 0.000 -5.860 -2.391) 6.329 3.281 ( 0.000 1.042 -5.536) 5.633 3.632 ( 0.000 -3.872 -10.561) 11.248 3.992 ( 0.000 -0.984 6.023) 6.103 4.042 ( 0.000 2.103 2.634) 3.370 4.044 ( 0.000 9.718 0.209) 9.720 4.128 ( 0.000 13.268 -0.932) 13.300 4.322 ( 0.000 16.010 1.075) 16.046 4.351 ( 0.000 16.943 -0.033) 16.943 4.731 ( 0.000 -1.577 1.629) 2.267 4.866 ( 0.000 -7.884 -3.477) 8.617 5.406 ( 0.000 -1.219 5.012) 5.159 5.431 ( 0.000 -3.784 5.911) 7.019 5.523 ( 0.000 -0.907 4.513) 4.603 5.527 ( 0.000 -5.930 8.010) 9.966 5.713 ( 0.000 -4.990 0.152) 4.992 5.726 ( 0.000 -4.564 -4.765) 6.598 5.749 ( 0.000 -5.753 -2.295) 6.194 5.858 ( 0.000 -4.347 -0.905) 4.440 5.971 ( 0.000 -4.896 0.336) 4.908 6.027 ( 0.000 -6.955 -1.641) 7.146 6.139 ( 0.000 17.904 1.386) 17.958 6.221 ( 0.000 7.202 1.067) 7.280 6.248 ( 0.000 5.100 -3.000) 5.917 6.292 ( 0.000 12.970 -2.907) 13.292 6.319 ( 0.000 8.889 3.086) 9.410 6.350 ( 0.000 0.335 5.100) 5.111 6.364 ( 0.000 -0.913 1.327) 1.611 6.489 ( 0.000 4.923 -0.305) 4.932 6.515 ( 0.000 8.249 0.242) 8.252 6.534 ( 0.000 6.856 0.375) 6.866 6.710 ( 0.000 4.733 3.312) 5.777 6.833 ( 0.000 1.644 0.760) 1.811 6.981 ( 0.000 -9.064 6.707) 11.276 6.988 ( 0.000 -1.310 1.272) 1.826 7.043 ( 0.000 2.378 -1.916) 3.054 7.121 ( 0.000 -0.706 1.158) 1.356 7.148 ( 0.000 -2.561 -4.537) 5.209 7.246 ( 0.000 1.341 -2.692) 3.007 7.276 ( 0.000 9.419 -0.427) 9.429 7.331 ( 0.000 5.173 0.291) 5.181 7.351 ( 0.000 7.999 -0.801) 8.039 7.373 ( 0.000 6.078 -5.912) 8.479 7.526 ( 0.000 3.305 -0.503) 3.343 7.560 ( 0.000 1.765 0.637) 1.877 7.594 ( 0.000 4.626 0.718) 4.682 7.683 ( 0.000 2.205 -4.994) 5.459 7.776 ( 0.000 0.124 7.712) 7.713 7.992 ( 0.000 1.259 -2.327) 2.646 8.041 ( 0.000 4.243 0.421) 4.264 8.061 ( 0.000 5.187 -2.164) 5.620 8.554 ( 0.000 -1.198 4.880) 5.025 8.821 ( 0.000 -1.888 -6.055) 6.342 8.860 ( 0.000 -3.729 0.406) 3.751 8.913 ( 0.000 -2.944 -1.936) 3.523 9.178 ( 0.000 -4.454 3.222) 5.497 9.240 ( 0.000 -4.192 0.112) 4.194 9.347 ( 0.000 -7.314 1.041) 7.388 9.408 ( 0.000 -0.770 1.625) 1.798 9.458 ( 0.000 -6.056 -3.164) 6.832 9.636 ( 0.000 -6.053 1.513) 6.239 9.654 ( 0.000 5.136 -11.828) 12.895 9.768 ( 0.000 -0.011 -8.564) 8.564 ======================= Grid point 71 (26/63) ======================= q-point: ( 0.25 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.807 ( 10.198 14.680 11.948) 21.500 0.967 ( 14.811 15.637 13.749) 25.552 1.321 ( -5.384 6.293 -6.585) 10.581 1.422 ( 4.311 16.337 -8.035) 18.709 1.484 ( 17.115 25.165 10.624) 32.234 1.489 ( -8.855 5.860 3.742) 11.258 1.604 ( -8.814 6.059 -0.900) 10.733 1.662 ( -13.507 9.372 4.892) 17.152 1.803 ( -3.938 11.367 -3.594) 12.555 1.874 ( 1.402 4.952 -0.452) 5.167 1.959 ( 4.898 0.762 -1.752) 5.257 2.025 ( 4.564 3.525 0.831) 5.827 2.070 ( 3.745 10.816 0.567) 11.460 2.093 ( 1.391 10.074 0.908) 10.210 2.271 ( -0.905 2.971 -2.397) 3.924 2.330 ( 1.849 8.834 -0.165) 9.026 2.378 ( 0.631 5.068 -5.709) 7.660 2.416 ( 7.830 9.266 -6.076) 13.568 2.498 ( -10.172 1.247 9.411) 13.914 2.756 ( 3.862 3.687 10.181) 11.496 2.984 ( -9.618 1.465 -9.697) 13.736 3.086 ( -9.532 -1.404 0.601) 9.654 3.400 ( 5.815 -0.016 -13.038) 14.276 3.601 ( -3.651 -3.653 -12.917) 13.912 3.989 ( 0.098 -0.040 6.247) 6.247 4.010 ( -1.274 5.075 3.593) 6.347 4.070 ( 1.125 4.674 0.384) 4.823 4.115 ( -1.140 11.293 -0.948) 11.390 4.339 ( 2.172 15.704 2.730) 16.087 4.385 ( 1.826 15.670 1.800) 15.879 4.748 ( 2.127 -0.258 0.920) 2.332 4.843 ( -2.044 -4.951 -1.735) 5.630 5.417 ( -2.006 -2.477 3.898) 5.035 5.447 ( -0.908 -1.684 7.876) 8.105 5.499 ( 0.708 -1.851 0.957) 2.201 5.520 ( 2.537 -2.365 1.340) 3.718 5.710 ( -0.181 -5.584 -1.694) 5.838 5.780 ( 3.078 -5.505 -0.221) 6.311 5.797 ( 4.048 -6.934 1.417) 8.154 5.906 ( 3.849 -4.768 -1.338) 6.272 5.969 ( -4.701 -5.943 -0.767) 7.616 5.988 ( 0.253 -5.605 -1.586) 5.830 6.140 ( 0.491 15.413 1.037) 15.455 6.191 ( -1.697 10.575 -0.286) 10.714 6.268 ( 0.419 3.032 0.828) 3.171 6.295 ( -1.957 6.428 4.129) 7.886 6.331 ( 1.536 7.226 2.059) 7.669 6.358 ( 1.730 5.155 0.469) 5.458 6.365 ( 1.788 7.181 -0.743) 7.438 6.484 ( -0.511 7.180 -0.703) 7.233 6.497 ( -1.476 8.591 0.234) 8.720 6.537 ( -0.497 8.153 -1.706) 8.344 6.754 ( 3.497 0.598 3.682) 5.113 6.857 ( 1.040 -0.418 1.866) 2.177 6.950 ( -2.031 -5.106 3.440) 6.483 6.970 ( -1.578 -1.592 1.403) 2.644 7.059 ( 1.493 0.779 -1.213) 2.076 7.112 ( -0.624 -0.857 0.509) 1.176 7.195 ( 3.739 -3.129 -5.905) 7.658 7.239 ( 0.184 2.020 -1.707) 2.651 7.296 ( 1.318 7.884 0.280) 7.999 7.319 ( -0.863 5.795 0.143) 5.860 7.337 ( -0.709 7.323 -0.598) 7.381 7.409 ( 1.543 4.590 -6.940) 8.462 7.498 ( -1.476 3.638 -0.312) 3.939 7.555 ( -0.449 1.397 -0.039) 1.468 7.574 ( -1.548 2.199 0.381) 2.716 7.635 ( -4.182 6.306 -5.436) 9.317 7.773 ( 0.571 0.868 8.166) 8.232 7.944 ( -5.831 2.806 4.246) 7.739 8.023 ( 3.006 0.526 -2.616) 4.019 8.124 ( 1.393 3.582 -3.721) 5.350 8.573 ( 1.623 -0.213 4.842) 5.111 8.747 ( -7.985 3.263 1.816) 8.815 8.834 ( 0.596 -2.860 -4.732) 5.561 8.870 ( -2.384 -2.794 -2.462) 4.422 9.213 ( 1.971 -4.987 2.157) 5.780 9.246 ( -0.978 -1.848 0.280) 2.110 9.282 ( -0.793 -3.884 2.091) 4.482 9.347 ( -1.315 -5.139 0.824) 5.368 9.515 ( 1.228 -2.246 -1.413) 2.924 9.566 ( -2.280 -1.123 -1.029) 2.742 9.778 ( 5.328 -9.786 -3.634) 11.720 9.842 ( 3.859 -5.765 -9.683) 11.912 ======================= Grid point 72 (27/63) ======================= q-point: (-0.50 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.091 ( -14.702 6.829 5.524) 17.126 1.091 ( 14.702 6.829 5.524) 17.126 1.321 ( -14.845 10.603 5.605) 19.085 1.321 ( 14.845 10.603 5.605) 19.085 1.390 ( -4.526 6.360 -2.874) 8.318 1.390 ( 4.526 6.360 -2.874) 8.318 1.643 ( -9.161 17.658 -5.230) 20.569 1.643 ( 9.161 17.658 -5.230) 20.569 1.870 ( -9.886 8.175 1.465) 12.911 1.870 ( 9.886 8.175 1.465) 12.911 2.054 ( -7.566 6.112 1.584) 9.854 2.054 ( 7.566 6.112 1.584) 9.854 2.105 ( -1.070 9.545 2.499) 9.925 2.105 ( 1.070 9.545 2.499) 9.925 2.234 ( -6.704 4.063 6.131) 9.952 2.234 ( 6.704 4.063 6.131) 9.952 2.375 ( -1.025 9.369 1.236) 9.506 2.375 ( 1.025 9.369 1.236) 9.506 2.684 ( -14.569 1.193 -8.009) 16.668 2.684 ( 14.569 1.193 -8.009) 16.668 2.929 ( -6.151 1.803 0.773) 6.456 2.929 ( 6.151 1.803 0.773) 6.456 3.504 ( -5.219 -1.171 -15.291) 16.199 3.504 ( 5.219 -1.171 -15.291) 16.199 3.996 ( -0.450 1.834 5.160) 5.495 3.996 ( 0.450 1.834 5.160) 5.495 4.091 ( -1.119 7.121 -0.507) 7.226 4.091 ( 1.119 7.121 -0.507) 7.226 4.388 ( -1.738 14.811 4.270) 15.512 4.388 ( 1.738 14.811 4.270) 15.512 4.798 ( -2.472 -1.278 0.485) 2.825 4.798 ( 2.472 -1.278 0.485) 2.825 5.394 ( -1.275 -0.869 2.332) 2.796 5.394 ( 1.275 -0.869 2.332) 2.796 5.548 ( -2.596 -2.485 -1.275) 3.813 5.548 ( 2.596 -2.485 -1.275) 3.813 5.772 ( -5.249 -6.388 1.969) 8.499 5.772 ( 5.249 -6.388 1.969) 8.499 5.862 ( -3.208 -6.118 2.104) 7.221 5.862 ( 3.208 -6.118 2.104) 7.221 5.977 ( -2.079 -4.524 -1.691) 5.258 5.977 ( 2.079 -4.524 -1.691) 5.258 6.162 ( -1.398 12.849 -0.097) 12.925 6.162 ( 1.398 12.849 -0.097) 12.925 6.267 ( -0.455 3.506 4.068) 5.389 6.267 ( 0.455 3.506 4.068) 5.389 6.358 ( -0.935 4.605 1.193) 4.848 6.358 ( 0.935 4.605 1.193) 4.848 6.440 ( -3.492 11.639 -1.344) 12.226 6.440 ( 3.492 11.639 -1.344) 12.226 6.507 ( -1.950 9.287 -1.392) 9.591 6.507 ( 1.950 9.287 -1.392) 9.591 6.827 ( -3.568 -2.362 3.174) 5.327 6.827 ( 3.568 -2.362 3.174) 5.327 6.941 ( -0.958 -1.469 0.970) 2.004 6.941 ( 0.958 -1.469 0.970) 2.004 7.092 ( -1.495 -0.654 0.002) 1.631 7.092 ( 1.495 -0.654 0.002) 1.631 7.245 ( -0.702 -0.024 -3.281) 3.355 7.245 ( 0.702 -0.024 -3.281) 3.355 7.314 ( -0.184 6.658 -0.360) 6.670 7.314 ( 0.184 6.658 -0.360) 6.670 7.359 ( -4.230 3.545 -3.624) 6.603 7.359 ( 4.230 3.545 -3.624) 6.603 7.533 ( -3.064 5.164 -2.471) 6.493 7.533 ( 3.064 5.164 -2.471) 6.493 7.563 ( -1.202 2.661 -0.959) 3.073 7.563 ( 1.202 2.661 -0.959) 3.073 7.828 ( -4.976 2.220 7.247) 9.067 7.828 ( 4.976 2.220 7.247) 9.067 8.096 ( -3.536 1.224 -3.473) 5.105 8.096 ( 3.536 1.224 -3.473) 5.105 8.624 ( -4.054 2.712 3.693) 6.117 8.624 ( 4.054 2.712 3.693) 6.117 8.845 ( -0.640 -2.749 -3.424) 4.437 8.845 ( 0.640 -2.749 -3.424) 4.437 9.233 ( -0.235 -3.550 1.632) 3.915 9.233 ( 0.235 -3.550 1.632) 3.915 9.310 ( -2.091 -5.541 -0.122) 5.923 9.310 ( 2.091 -5.541 -0.122) 5.923 9.536 ( -1.126 -0.799 0.122) 1.386 9.536 ( 1.126 -0.799 0.122) 1.386 9.855 ( -2.119 -10.627 -5.230) 12.033 9.855 ( 2.119 -10.627 -5.230) 12.033 ======================= Grid point 75 (28/63) ======================= q-point: ( 0.00 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.069 ( 0.000 15.515 15.483) 21.919 1.212 ( 0.000 22.287 6.665) 23.262 1.550 ( 0.000 7.131 -2.672) 7.616 1.673 ( 0.000 7.979 -11.381) 13.899 1.748 ( 0.000 7.824 -1.713) 8.009 1.836 ( 0.000 2.346 -1.189) 2.630 1.896 ( 0.000 6.030 -0.334) 6.039 1.936 ( 0.000 10.498 -1.215) 10.568 2.013 ( 0.000 12.219 2.535) 12.480 2.018 ( 0.000 27.180 3.115) 27.358 2.050 ( 0.000 10.344 1.510) 10.454 2.161 ( 0.000 14.296 3.798) 14.792 2.192 ( 0.000 7.489 0.786) 7.530 2.331 ( 0.000 7.622 -6.844) 10.244 2.377 ( 0.000 12.610 -2.463) 12.849 2.478 ( 0.000 11.187 -4.932) 12.225 2.563 ( 0.000 8.962 7.258) 11.532 2.591 ( 0.000 8.635 7.111) 11.187 2.636 ( 0.000 11.329 -0.496) 11.340 2.904 ( 0.000 13.898 7.787) 15.930 3.081 ( 0.000 -4.820 -3.076) 5.718 3.267 ( 0.000 8.490 -7.871) 11.577 3.331 ( 0.000 3.792 -8.975) 9.743 3.569 ( 0.000 -2.100 -11.843) 12.028 3.969 ( 0.000 -0.857 7.058) 7.110 4.018 ( 0.000 -2.495 4.610) 5.242 4.279 ( 0.000 10.485 4.086) 11.253 4.515 ( 0.000 18.472 -6.296) 19.516 4.696 ( 0.000 5.838 -1.191) 5.958 4.727 ( 0.000 13.113 -3.695) 13.623 4.783 ( 0.000 17.116 2.500) 17.298 4.807 ( 0.000 16.780 0.394) 16.784 5.381 ( 0.000 -1.460 3.693) 3.971 5.394 ( 0.000 0.123 7.093) 7.095 5.448 ( 0.000 -3.355 2.951) 4.468 5.497 ( 0.000 -2.164 6.468) 6.820 5.593 ( 0.000 -8.141 -0.736) 8.174 5.594 ( 0.000 -6.136 -1.060) 6.227 5.628 ( 0.000 -5.560 -3.083) 6.358 5.786 ( 0.000 -6.736 -4.830) 8.289 5.861 ( 0.000 -5.244 -1.069) 5.352 5.863 ( 0.000 -5.457 -0.775) 5.512 6.224 ( 0.000 -3.344 4.231) 5.393 6.237 ( 0.000 -2.901 2.195) 3.638 6.336 ( 0.000 -1.234 -0.001) 1.234 6.401 ( 0.000 5.280 -2.320) 5.768 6.492 ( 0.000 9.404 2.450) 9.718 6.532 ( 0.000 -1.444 6.240) 6.405 6.573 ( 0.000 14.631 2.744) 14.886 6.625 ( 0.000 13.623 -1.921) 13.758 6.663 ( 0.000 6.172 -0.950) 6.245 6.708 ( 0.000 9.582 -0.618) 9.602 6.836 ( 0.000 3.945 0.471) 3.973 6.879 ( 0.000 2.473 0.397) 2.504 6.892 ( 0.000 2.160 3.450) 4.071 6.992 ( 0.000 2.889 -0.363) 2.912 7.104 ( 0.000 -1.378 -4.309) 4.524 7.123 ( 0.000 4.643 -2.766) 5.404 7.130 ( 0.000 2.835 -0.773) 2.939 7.238 ( 0.000 -1.400 -6.030) 6.190 7.450 ( 0.000 5.325 2.173) 5.751 7.490 ( 0.000 9.002 0.065) 9.002 7.543 ( 0.000 9.939 -2.690) 10.297 7.555 ( 0.000 8.685 -2.167) 8.951 7.594 ( 0.000 5.405 -0.171) 5.408 7.636 ( 0.000 6.269 1.329) 6.408 7.722 ( 0.000 3.438 -0.492) 3.473 7.737 ( 0.000 8.276 0.483) 8.290 7.784 ( 0.000 1.486 7.428) 7.575 8.005 ( 0.000 0.641 -2.586) 2.664 8.140 ( 0.000 2.738 -0.076) 2.739 8.165 ( 0.000 7.323 -0.716) 7.358 8.549 ( 0.000 1.759 3.969) 4.342 8.719 ( 0.000 -7.046 -0.059) 7.046 8.800 ( 0.000 -2.750 -4.059) 4.903 8.802 ( 0.000 -7.287 -0.989) 7.354 9.036 ( 0.000 -9.035 4.204) 9.965 9.118 ( 0.000 -7.635 0.070) 7.635 9.160 ( 0.000 -10.100 -0.791) 10.131 9.291 ( 0.000 -9.877 -4.988) 11.065 9.384 ( 0.000 -2.476 5.470) 6.004 9.477 ( 0.000 -12.263 -0.195) 12.265 9.498 ( 0.000 -5.864 2.105) 6.230 9.856 ( 0.000 1.620 -12.362) 12.468 ======================= Grid point 76 (29/63) ======================= q-point: ( 0.25 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.129 ( 5.913 15.368 11.097) 19.857 1.299 ( 8.056 17.443 7.748) 20.717 1.463 ( -6.286 7.429 -0.862) 9.769 1.625 ( -4.933 9.505 -1.838) 10.866 1.689 ( -6.841 9.779 -2.259) 12.146 1.787 ( -9.693 6.177 0.729) 11.517 1.848 ( 3.856 9.504 -5.866) 11.815 1.944 ( 1.028 8.284 -0.917) 8.398 1.995 ( -0.934 5.195 -0.727) 5.328 2.057 ( 0.016 11.601 -1.348) 11.679 2.140 ( 6.559 14.772 1.817) 16.264 2.164 ( 7.653 19.127 4.717) 21.135 2.305 ( -0.508 9.814 -1.377) 9.923 2.343 ( 1.412 14.632 -0.075) 14.700 2.382 ( 5.156 9.809 -3.651) 11.667 2.493 ( -1.150 7.788 1.214) 7.965 2.569 ( 1.065 7.784 5.674) 9.691 2.590 ( -0.425 12.539 2.104) 12.721 2.650 ( 2.300 11.198 -2.518) 11.705 2.888 ( -2.718 9.093 4.792) 10.632 3.030 ( -3.492 2.681 -3.765) 5.793 3.145 ( -7.031 9.182 -1.388) 11.648 3.417 ( 4.382 1.939 -11.959) 12.884 3.550 ( -1.958 -1.050 -12.061) 12.264 3.961 ( -0.554 -1.407 7.070) 7.229 3.991 ( -2.065 -2.553 5.929) 6.778 4.300 ( 2.230 11.482 1.460) 11.788 4.461 ( -4.494 15.997 -5.671) 17.558 4.705 ( 1.107 7.945 0.466) 8.035 4.749 ( -0.227 23.202 2.421) 23.329 4.789 ( 3.150 8.303 -1.507) 9.008 4.837 ( 0.966 14.040 0.619) 14.087 5.393 ( -0.527 0.003 4.497) 4.528 5.418 ( 1.351 -1.609 4.923) 5.352 5.446 ( 0.816 -2.989 2.148) 3.770 5.485 ( 0.222 -1.638 -0.270) 1.675 5.577 ( -1.176 -7.271 -1.798) 7.582 5.632 ( 2.103 -8.229 2.288) 8.796 5.639 ( 2.031 -7.969 -0.550) 8.242 5.779 ( -2.150 -9.711 -2.053) 10.156 5.861 ( 0.851 -2.507 -2.305) 3.511 5.879 ( 1.273 -4.485 -2.102) 5.114 6.207 ( -0.630 -2.386 3.115) 3.974 6.232 ( -1.020 -2.943 2.796) 4.186 6.367 ( 2.760 -0.356 1.017) 2.963 6.427 ( 1.237 4.829 -1.128) 5.111 6.495 ( 0.345 7.301 3.390) 8.057 6.512 ( -0.926 5.160 4.982) 7.232 6.609 ( 2.667 10.494 2.084) 11.026 6.654 ( 2.460 12.380 -2.022) 12.783 6.677 ( 0.881 6.564 -1.021) 6.702 6.704 ( -0.275 10.116 -0.759) 10.148 6.834 ( -0.065 1.805 1.193) 2.165 6.861 ( -1.221 5.007 1.512) 5.371 6.918 ( 1.555 1.195 0.480) 2.019 6.974 ( -1.532 3.016 -0.301) 3.397 7.095 ( -0.247 1.688 -2.586) 3.098 7.124 ( -0.437 2.144 -0.386) 2.221 7.165 ( 3.300 1.069 -5.459) 6.468 7.246 ( 0.379 -0.526 -5.460) 5.498 7.424 ( -1.701 4.698 2.534) 5.603 7.484 ( -1.042 8.803 -0.521) 8.879 7.539 ( -1.794 6.050 -0.342) 6.320 7.555 ( -1.103 7.558 -0.028) 7.638 7.575 ( 0.740 8.311 -2.547) 8.724 7.632 ( -3.207 3.656 -0.669) 4.909 7.645 ( -0.173 8.932 2.069) 9.170 7.768 ( -1.027 7.304 -2.040) 7.653 7.806 ( 3.005 2.841 6.583) 7.774 8.000 ( -2.689 1.093 -1.913) 3.477 8.068 ( -1.271 5.290 2.421) 5.955 8.182 ( -1.452 2.192 -1.971) 3.286 8.580 ( 2.781 0.922 3.573) 4.621 8.701 ( -2.007 -6.525 1.411) 6.971 8.785 ( -0.625 -4.547 -1.537) 4.840 8.795 ( -0.498 -1.763 -4.021) 4.419 9.075 ( 3.193 -7.591 2.879) 8.724 9.129 ( 1.093 -8.208 0.193) 8.282 9.163 ( 0.039 -9.246 -0.692) 9.272 9.232 ( -4.036 -4.731 -1.234) 6.340 9.436 ( 3.123 -6.698 2.294) 7.738 9.486 ( 0.353 -4.312 1.772) 4.675 9.523 ( 3.174 -13.760 -1.216) 14.173 9.779 ( -6.835 -1.403 -9.485) 11.775 ======================= Grid point 77 (30/63) ======================= q-point: (-0.50 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.288 ( -9.020 11.108 5.220) 15.231 1.288 ( 9.020 11.108 5.220) 15.231 1.533 ( -12.499 9.858 7.250) 17.492 1.533 ( 12.499 9.858 7.250) 17.492 1.586 ( -1.859 12.638 -2.769) 13.070 1.586 ( 1.859 12.638 -2.769) 13.070 1.967 ( -4.048 6.890 -7.525) 10.977 1.967 ( 4.048 6.890 -7.525) 10.977 1.986 ( -2.105 8.342 -0.305) 8.609 1.986 ( 2.105 8.342 -0.305) 8.609 2.231 ( -3.262 10.559 1.838) 11.204 2.231 ( 3.262 10.559 1.838) 11.204 2.382 ( -7.147 14.091 2.801) 16.046 2.382 ( 7.147 14.091 2.801) 16.046 2.414 ( -1.704 13.927 0.730) 14.050 2.414 ( 1.704 13.927 0.730) 14.050 2.585 ( -1.433 10.171 1.722) 10.415 2.585 ( 1.433 10.171 1.722) 10.415 2.759 ( -8.163 6.957 -4.295) 11.553 2.759 ( 8.163 6.957 -4.295) 11.553 3.034 ( -3.631 9.181 1.601) 10.002 3.034 ( 3.631 9.181 1.601) 10.002 3.494 ( -3.457 0.526 -12.408) 12.891 3.494 ( 3.457 0.526 -12.408) 12.891 3.960 ( -0.745 -2.337 7.093) 7.506 3.960 ( 0.745 -2.337 7.093) 7.506 4.367 ( -4.411 13.371 -3.041) 14.405 4.367 ( 4.411 13.371 -3.041) 14.405 4.734 ( -1.342 15.033 3.434) 15.479 4.734 ( 1.342 15.033 3.434) 15.479 4.837 ( -1.001 11.581 -0.349) 11.629 4.837 ( 1.001 11.581 -0.349) 11.629 5.392 ( -1.516 0.485 2.100) 2.636 5.392 ( 1.516 0.485 2.100) 2.636 5.484 ( -2.621 -3.644 -1.491) 4.730 5.484 ( 2.621 -3.644 -1.491) 4.730 5.612 ( -3.654 -8.970 1.253) 9.766 5.612 ( 3.654 -8.970 1.253) 9.766 5.706 ( -3.717 -8.458 1.890) 9.431 5.706 ( 3.717 -8.458 1.890) 9.431 5.888 ( -0.788 -3.513 -3.089) 4.744 5.888 ( 0.788 -3.513 -3.089) 4.744 6.210 ( -0.827 -2.268 2.913) 3.784 6.210 ( 0.827 -2.268 2.913) 3.784 6.418 ( -1.893 1.799 1.229) 2.887 6.418 ( 1.893 1.799 1.229) 2.887 6.503 ( -0.333 7.882 3.706) 8.716 6.503 ( 0.333 7.882 3.706) 8.716 6.660 ( -2.091 8.398 -0.010) 8.654 6.660 ( 2.091 8.398 -0.010) 8.654 6.700 ( -1.052 10.579 -1.685) 10.763 6.700 ( 1.052 10.579 -1.685) 10.763 6.838 ( -0.720 3.028 1.286) 3.368 6.838 ( 0.720 3.028 1.286) 3.368 6.944 ( -1.307 2.289 -0.361) 2.661 6.944 ( 1.307 2.289 -0.361) 2.661 7.106 ( -1.178 2.017 -0.901) 2.503 7.106 ( 1.178 2.017 -0.901) 2.503 7.231 ( -2.317 -0.151 -6.439) 6.845 7.231 ( 2.317 -0.151 -6.439) 6.845 7.427 ( -2.691 4.372 1.399) 5.321 7.427 ( 2.691 4.372 1.399) 5.321 7.533 ( -1.551 10.543 1.622) 10.779 7.533 ( 1.551 10.543 1.622) 10.779 7.584 ( -0.548 3.497 -1.257) 3.756 7.584 ( 0.548 3.497 -1.257) 3.756 7.704 ( -4.183 8.701 -1.795) 9.820 7.704 ( 4.183 8.701 -1.795) 9.820 7.898 ( -5.598 4.440 3.930) 8.154 7.898 ( 5.598 4.440 3.930) 8.154 8.117 ( -4.048 1.152 -1.150) 4.363 8.117 ( 4.048 1.152 -1.150) 4.363 8.644 ( -3.346 -2.325 2.678) 4.876 8.644 ( 3.346 -2.325 2.678) 4.876 8.786 ( -0.435 -2.135 -2.800) 3.548 8.786 ( 0.435 -2.135 -2.800) 3.548 9.140 ( -2.115 -7.011 0.710) 7.358 9.140 ( 2.115 -7.011 0.710) 7.358 9.163 ( -1.505 -6.098 0.058) 6.281 9.163 ( 1.505 -6.098 0.058) 6.281 9.478 ( -1.183 -6.564 1.742) 6.893 9.478 ( 1.183 -6.564 1.742) 6.893 9.630 ( -7.114 -8.602 -4.805) 12.153 9.630 ( 7.114 -8.602 -4.805) 12.153 ======================= Grid point 80 (31/63) ======================= q-point: ( 0.00 0.23 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.375 ( 0.000 14.015 8.085) 16.180 1.618 ( 0.000 17.221 2.126) 17.352 1.677 ( 0.000 5.433 2.543) 5.999 1.768 ( 0.000 2.969 -8.060) 8.589 1.890 ( 0.000 2.937 -0.643) 3.006 1.910 ( 0.000 7.744 -3.894) 8.668 2.036 ( 0.000 8.207 2.544) 8.592 2.151 ( 0.000 9.174 -1.241) 9.257 2.208 ( 0.000 8.335 -0.405) 8.345 2.227 ( 0.000 9.213 2.320) 9.500 2.283 ( 0.000 3.817 -2.363) 4.489 2.332 ( 0.000 7.560 0.370) 7.569 2.434 ( 0.000 4.113 2.103) 4.619 2.582 ( 0.000 13.279 -3.104) 13.637 2.712 ( 0.000 20.409 4.736) 20.951 2.722 ( 0.000 12.489 -0.311) 12.493 2.767 ( 0.000 15.255 -1.120) 15.296 2.852 ( 0.000 8.551 4.448) 9.639 2.897 ( 0.000 16.140 1.694) 16.229 2.989 ( 0.000 -0.899 -4.507) 4.595 3.237 ( 0.000 15.151 3.500) 15.550 3.436 ( 0.000 6.533 -6.921) 9.517 3.479 ( 0.000 10.710 -5.519) 12.048 3.555 ( 0.000 1.424 -11.530) 11.618 3.947 ( 0.000 -1.465 6.252) 6.421 3.948 ( 0.000 -4.278 5.465) 6.940 4.374 ( 0.000 -0.986 4.931) 5.029 4.511 ( 0.000 -6.715 -0.452) 6.730 5.029 ( 0.000 17.878 -3.221) 18.166 5.080 ( 0.000 22.000 -4.639) 22.484 5.245 ( 0.000 16.069 0.683) 16.083 5.282 ( 0.000 22.494 -0.462) 22.499 5.328 ( 0.000 -3.735 1.155) 3.910 5.359 ( 0.000 -5.713 -0.135) 5.714 5.409 ( 0.000 1.704 2.565) 3.079 5.420 ( 0.000 -2.134 3.798) 4.357 5.480 ( 0.000 3.216 4.513) 5.542 5.486 ( 0.000 -3.436 -1.524) 3.759 5.574 ( 0.000 -9.976 -1.399) 10.074 5.576 ( 0.000 1.128 0.345) 1.180 5.785 ( 0.000 -1.613 -0.393) 1.660 5.838 ( 0.000 0.380 -2.585) 2.613 6.152 ( 0.000 -3.064 3.293) 4.498 6.167 ( 0.000 -3.514 2.565) 4.351 6.319 ( 0.000 -0.347 1.358) 1.402 6.467 ( 0.000 -3.538 7.047) 7.886 6.478 ( 0.000 2.307 -4.067) 4.676 6.605 ( 0.000 2.240 1.652) 2.783 6.740 ( 0.000 0.435 0.566) 0.714 6.753 ( 0.000 3.797 -0.259) 3.806 6.809 ( 0.000 3.417 -0.056) 3.417 6.866 ( 0.000 4.774 1.019) 4.882 6.878 ( 0.000 4.646 0.339) 4.659 6.944 ( 0.000 6.256 -3.381) 7.111 6.981 ( 0.000 3.325 1.097) 3.502 7.097 ( 0.000 1.275 -2.427) 2.741 7.113 ( 0.000 6.314 1.887) 6.590 7.206 ( 0.000 -1.413 -6.588) 6.738 7.208 ( 0.000 3.867 -3.525) 5.233 7.256 ( 0.000 7.012 -2.426) 7.420 7.507 ( 0.000 0.644 3.832) 3.886 7.612 ( 0.000 4.482 1.112) 4.618 7.644 ( 0.000 2.007 0.609) 2.097 7.669 ( 0.000 2.345 -2.664) 3.549 7.744 ( 0.000 5.409 3.171) 6.270 7.810 ( 0.000 4.586 -0.249) 4.592 7.831 ( 0.000 9.192 0.342) 9.198 7.865 ( 0.000 7.176 0.298) 7.182 7.914 ( 0.000 7.341 -0.093) 7.342 8.031 ( 0.000 1.380 -4.313) 4.528 8.187 ( 0.000 3.095 3.340) 4.554 8.287 ( 0.000 2.885 -1.553) 3.276 8.576 ( 0.000 -6.683 2.914) 7.290 8.598 ( 0.000 -4.378 1.508) 4.631 8.677 ( 0.000 1.893 -0.529) 1.965 8.746 ( 0.000 -1.708 -4.053) 4.398 8.866 ( 0.000 -6.146 2.644) 6.691 8.940 ( 0.000 -9.657 -0.149) 9.658 8.951 ( 0.000 -10.167 0.497) 10.179 9.087 ( 0.000 -8.942 -5.871) 10.697 9.259 ( 0.000 -8.337 2.520) 8.710 9.300 ( 0.000 -4.359 0.247) 4.366 9.433 ( 0.000 -1.788 7.701) 7.906 9.826 ( 0.000 -4.187 -8.418) 9.401 ======================= Grid point 81 (32/63) ======================= q-point: ( 0.25 0.23 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.414 ( 3.675 12.689 7.194) 15.042 1.609 ( -4.856 7.645 1.380) 9.161 1.646 ( 2.656 14.828 2.712) 15.307 1.779 ( 0.037 4.659 -2.999) 5.540 1.860 ( -2.177 5.956 -1.008) 6.421 1.933 ( -7.992 8.544 3.307) 12.158 1.967 ( 4.358 5.564 -5.055) 8.689 2.119 ( -3.045 8.639 -3.984) 9.988 2.148 ( -1.271 9.773 1.608) 9.986 2.216 ( -2.111 5.804 -0.425) 6.191 2.314 ( 5.122 7.988 -0.414) 9.498 2.431 ( 1.881 3.934 -4.576) 6.321 2.521 ( 5.670 5.607 3.481) 8.700 2.604 ( 3.962 13.199 0.597) 13.794 2.697 ( -2.223 13.146 4.502) 14.072 2.728 ( 1.810 16.026 0.091) 16.128 2.762 ( -0.240 13.440 -0.885) 13.471 2.856 ( 0.411 10.491 2.118) 10.711 2.884 ( -1.136 13.825 0.897) 13.900 2.991 ( -0.939 2.800 -4.035) 5.000 3.231 ( 0.521 14.848 2.683) 15.097 3.389 ( -4.269 12.728 -2.954) 13.746 3.492 ( 1.511 5.669 -7.930) 9.865 3.559 ( -0.200 2.050 -10.888) 11.081 3.926 ( -1.326 -2.971 6.219) 7.019 3.935 ( -1.325 -2.051 5.854) 6.343 4.404 ( 2.614 -1.245 2.818) 4.040 4.502 ( -1.156 -5.539 -0.782) 5.712 5.025 ( 0.455 19.100 -1.378) 19.155 5.089 ( -0.248 19.072 -1.768) 19.156 5.240 ( -0.138 16.787 0.912) 16.812 5.275 ( -1.002 20.144 -0.740) 20.182 5.343 ( 1.307 -4.690 2.210) 5.347 5.368 ( 1.058 -2.215 -0.084) 2.456 5.397 ( 0.311 -3.379 0.790) 3.484 5.434 ( 0.515 1.619 2.657) 3.154 5.464 ( -2.089 -0.596 -1.578) 2.685 5.506 ( 1.634 -1.638 2.222) 3.208 5.527 ( -2.230 -2.180 -0.062) 3.119 5.586 ( -0.662 -6.419 0.589) 6.480 5.811 ( 2.101 -1.105 -1.374) 2.742 5.848 ( 0.675 0.390 -2.850) 2.954 6.150 ( -0.054 -2.733 3.285) 4.274 6.164 ( -0.373 -3.325 2.826) 4.379 6.345 ( 2.340 -1.039 2.136) 3.334 6.442 ( -1.781 -2.411 4.571) 5.466 6.518 ( 2.973 0.937 -1.792) 3.596 6.605 ( -0.417 1.372 0.672) 1.584 6.751 ( 1.148 2.910 -0.028) 3.128 6.784 ( 2.815 2.479 0.207) 3.756 6.811 ( 0.060 1.763 0.901) 1.981 6.864 ( 0.827 5.940 1.285) 6.134 6.902 ( 0.607 6.974 -0.616) 7.028 6.948 ( -2.610 3.172 0.256) 4.116 6.973 ( 2.660 4.828 -2.286) 5.967 7.092 ( -1.485 4.074 -2.392) 4.953 7.124 ( 1.282 3.882 -0.302) 4.100 7.166 ( -1.039 0.690 -2.991) 3.241 7.237 ( -0.570 3.171 -1.644) 3.617 7.252 ( 0.743 2.674 -5.608) 6.257 7.486 ( -1.596 1.400 3.905) 4.444 7.552 ( -4.651 -0.119 3.258) 5.680 7.632 ( -0.009 5.418 -1.560) 5.638 7.670 ( -0.930 3.096 -2.167) 3.892 7.773 ( 1.608 7.761 1.551) 8.076 7.793 ( -0.868 7.545 1.018) 7.663 7.835 ( 0.819 9.318 0.615) 9.374 7.885 ( 1.305 4.899 1.693) 5.345 7.925 ( 1.112 7.106 -2.012) 7.469 8.019 ( -1.095 1.154 -4.203) 4.494 8.166 ( -1.721 3.188 2.597) 4.457 8.230 ( -4.518 1.575 -0.682) 4.833 8.567 ( -0.550 -5.600 3.208) 6.477 8.591 ( -1.983 -0.730 2.833) 3.535 8.676 ( 2.539 -4.672 -1.190) 5.449 8.750 ( -0.245 -2.788 -3.716) 4.652 8.931 ( 1.138 -9.002 0.396) 9.082 8.942 ( -0.001 -9.775 -0.016) 9.775 8.988 ( 6.779 -3.336 1.290) 7.665 9.130 ( 3.148 -5.980 -4.643) 8.199 9.275 ( 1.355 -9.404 1.651) 9.643 9.293 ( -0.664 -5.050 1.224) 5.238 9.426 ( 0.515 -2.482 5.166) 5.754 9.731 ( -8.874 -3.827 -6.843) 11.842 ======================= Grid point 82 (33/63) ======================= q-point: (-0.50 0.23 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.506 ( -5.174 9.946 4.489) 12.076 1.506 ( 5.174 9.946 4.489) 12.076 1.733 ( -5.387 9.405 1.649) 10.964 1.733 ( 5.387 9.405 1.649) 10.964 1.830 ( -0.843 9.689 0.825) 9.761 1.830 ( 0.843 9.689 0.825) 9.761 2.056 ( -3.790 5.785 -4.567) 8.288 2.056 ( 3.790 5.785 -4.567) 8.288 2.163 ( -2.380 8.102 -1.154) 8.522 2.163 ( 2.380 8.102 -1.154) 8.522 2.407 ( -3.872 5.653 -2.867) 7.428 2.407 ( 3.872 5.653 -2.867) 7.428 2.607 ( -4.412 9.511 4.855) 11.553 2.607 ( 4.412 9.511 4.855) 11.553 2.724 ( -3.568 11.988 0.053) 12.508 2.724 ( 3.568 11.988 0.053) 12.508 2.806 ( -4.811 13.749 0.955) 14.598 2.806 ( 4.811 13.749 0.955) 14.598 2.928 ( -4.465 7.785 -2.109) 9.219 2.928 ( 4.465 7.785 -2.109) 9.219 3.290 ( -4.888 14.842 0.248) 15.628 3.290 ( 4.888 14.842 0.248) 15.628 3.534 ( -2.187 3.501 -9.350) 10.221 3.534 ( 2.187 3.501 -9.350) 10.221 3.914 ( -0.352 -2.167 6.157) 6.536 3.914 ( 0.352 -2.167 6.157) 6.536 4.461 ( -2.773 -2.851 -0.189) 3.981 4.461 ( 2.773 -2.851 -0.189) 3.981 5.057 ( -2.358 18.605 0.850) 18.773 5.057 ( 2.358 18.605 0.850) 18.773 5.251 ( -1.148 15.554 0.646) 15.610 5.251 ( 1.148 15.554 0.646) 15.610 5.377 ( -2.042 -1.978 1.024) 3.022 5.377 ( 2.042 -1.978 1.024) 3.022 5.410 ( -2.378 0.463 -1.684) 2.951 5.410 ( 2.378 0.463 -1.684) 2.951 5.470 ( -2.534 -1.591 0.136) 2.995 5.470 ( 2.534 -1.591 0.136) 2.995 5.555 ( -2.193 -5.102 1.937) 5.881 5.555 ( 2.193 -5.102 1.937) 5.881 5.847 ( -1.082 -0.185 -2.612) 2.833 5.847 ( 1.082 -0.185 -2.612) 2.833 6.154 ( -0.469 -2.806 3.225) 4.300 6.154 ( 0.469 -2.806 3.225) 4.300 6.398 ( -2.655 -2.070 3.442) 4.815 6.398 ( 2.655 -2.070 3.442) 4.815 6.576 ( -2.438 0.599 -0.941) 2.682 6.576 ( 2.438 0.599 -0.941) 2.682 6.784 ( -1.751 3.773 -0.059) 4.160 6.784 ( 1.751 3.773 -0.059) 4.160 6.866 ( -3.629 0.619 1.566) 4.001 6.866 ( 3.629 0.619 1.566) 4.001 6.898 ( -1.536 7.792 -0.158) 7.943 6.898 ( 1.536 7.792 -0.158) 7.943 7.037 ( -3.354 5.066 -2.275) 6.487 7.037 ( 3.354 5.066 -2.275) 6.487 7.152 ( -1.062 2.377 -1.568) 3.039 7.152 ( 1.062 2.377 -1.568) 3.039 7.245 ( -1.312 0.970 -4.219) 4.523 7.245 ( 1.312 0.970 -4.219) 4.523 7.479 ( -1.728 0.966 4.104) 4.557 7.479 ( 1.728 0.966 4.104) 4.557 7.645 ( -1.204 4.286 -1.426) 4.675 7.645 ( 1.204 4.286 -1.426) 4.675 7.786 ( -0.174 10.406 0.465) 10.418 7.786 ( 0.174 10.406 0.465) 10.418 7.869 ( -2.143 6.768 0.883) 7.154 7.869 ( 2.143 6.768 0.883) 7.154 7.980 ( -3.169 3.163 -2.291) 5.030 7.980 ( 3.169 3.163 -2.291) 5.030 8.157 ( -1.821 1.926 0.637) 2.726 8.157 ( 1.821 1.926 0.637) 2.726 8.564 ( -0.449 -3.573 3.372) 4.933 8.564 ( 0.449 -3.573 3.372) 4.933 8.729 ( -2.021 -3.690 -2.293) 4.791 8.729 ( 2.021 -3.690 -2.293) 4.791 8.937 ( -0.296 -10.644 0.096) 10.649 8.937 ( 0.296 -10.644 0.096) 10.649 9.124 ( -4.726 -0.200 -0.368) 4.745 9.124 ( 4.726 -0.200 -0.368) 4.745 9.288 ( -0.323 -9.046 1.405) 9.161 9.288 ( 0.323 -9.046 1.405) 9.161 9.527 ( -9.638 -3.621 -2.297) 10.549 9.527 ( 9.638 -3.621 -2.297) 10.549 ======================= Grid point 85 (34/63) ======================= q-point: ( 0.00 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.628 ( 0.000 10.866 2.714) 11.200 1.770 ( 0.000 3.661 3.166) 4.841 1.815 ( 0.000 1.848 -4.671) 5.024 1.884 ( 0.000 6.270 -2.464) 6.737 1.987 ( 0.000 9.441 1.650) 9.584 2.067 ( 0.000 7.923 -2.244) 8.235 2.179 ( 0.000 5.234 3.231) 6.151 2.269 ( 0.000 3.846 2.298) 4.481 2.346 ( 0.000 4.029 -1.228) 4.212 2.365 ( 0.000 6.732 0.485) 6.750 2.442 ( 0.000 2.127 -1.231) 2.458 2.455 ( 0.000 9.414 -1.768) 9.578 2.497 ( 0.000 4.959 2.258) 5.449 2.733 ( 0.000 0.560 -8.893) 8.911 2.915 ( 0.000 3.677 3.732) 5.239 2.991 ( 0.000 8.736 -0.649) 8.760 2.999 ( 0.000 12.061 1.620) 12.169 3.094 ( 0.000 7.643 4.360) 8.799 3.124 ( 0.000 15.173 -2.634) 15.400 3.216 ( 0.000 15.567 -1.206) 15.613 3.508 ( 0.000 11.607 0.416) 11.615 3.585 ( 0.000 3.721 -4.566) 5.890 3.594 ( 0.000 8.356 -2.607) 8.753 3.699 ( 0.000 7.334 -6.405) 9.737 3.871 ( 0.000 -1.901 5.387) 5.713 3.928 ( 0.000 1.219 3.521) 3.726 4.288 ( 0.000 -6.499 4.518) 7.916 4.376 ( 0.000 -6.222 0.636) 6.255 5.120 ( 0.000 -8.601 0.785) 8.637 5.148 ( 0.000 -9.225 1.122) 9.293 5.176 ( 0.000 -8.522 -0.824) 8.562 5.191 ( 0.000 -6.142 -1.106) 6.241 5.398 ( 0.000 -1.775 0.043) 1.776 5.417 ( 0.000 2.967 -1.145) 3.180 5.444 ( 0.000 -2.797 0.876) 2.931 5.495 ( 0.000 1.247 -2.320) 2.634 5.662 ( 0.000 20.908 0.979) 20.931 5.697 ( 0.000 13.517 -0.392) 13.523 5.763 ( 0.000 10.162 1.364) 10.253 5.816 ( 0.000 19.599 0.643) 19.609 5.863 ( 0.000 3.666 -0.492) 3.699 5.917 ( 0.000 20.978 -1.057) 21.005 6.104 ( 0.000 -2.531 2.303) 3.422 6.116 ( 0.000 0.069 1.410) 1.412 6.325 ( 0.000 0.971 2.662) 2.834 6.410 ( 0.000 -1.818 5.877) 6.152 6.503 ( 0.000 0.191 -4.168) 4.173 6.597 ( 0.000 -2.224 -0.678) 2.325 6.740 ( 0.000 0.962 3.382) 3.516 6.807 ( 0.000 1.833 0.185) 1.842 6.843 ( 0.000 -0.206 0.560) 0.597 6.918 ( 0.000 1.556 0.614) 1.672 6.918 ( 0.000 1.492 -0.846) 1.715 7.094 ( 0.000 7.146 -0.625) 7.173 7.096 ( 0.000 3.938 -7.017) 8.046 7.115 ( 0.000 3.285 0.683) 3.355 7.169 ( 0.000 -0.142 -1.835) 1.841 7.245 ( 0.000 4.168 1.436) 4.408 7.258 ( 0.000 0.902 -3.051) 3.181 7.364 ( 0.000 3.243 -0.553) 3.290 7.505 ( 0.000 -0.188 3.689) 3.694 7.665 ( 0.000 0.779 1.351) 1.560 7.676 ( 0.000 1.606 -0.654) 1.734 7.695 ( 0.000 0.301 -3.782) 3.794 7.817 ( 0.000 1.883 0.447) 1.935 7.839 ( 0.000 0.560 -0.240) 0.609 7.955 ( 0.000 1.114 -0.225) 1.136 7.970 ( 0.000 2.359 -0.397) 2.392 8.031 ( 0.000 4.136 -0.649) 4.187 8.070 ( 0.000 3.103 -3.168) 4.435 8.253 ( 0.000 2.045 1.599) 2.595 8.257 ( 0.000 -4.274 0.517) 4.305 8.437 ( 0.000 -7.770 1.745) 7.964 8.446 ( 0.000 -5.928 2.319) 6.366 8.687 ( 0.000 -7.335 -1.447) 7.477 8.734 ( 0.000 -8.838 -1.207) 8.920 8.784 ( 0.000 3.179 0.042) 3.180 8.796 ( 0.000 -0.725 0.603) 0.943 8.850 ( 0.000 2.307 1.417) 2.707 8.972 ( 0.000 -2.156 -4.523) 5.011 9.146 ( 0.000 -3.026 3.512) 4.636 9.229 ( 0.000 -2.950 -1.397) 3.264 9.388 ( 0.000 -2.891 7.281) 7.834 9.697 ( 0.000 -8.281 -5.801) 10.111 ======================= Grid point 86 (35/63) ======================= q-point: ( 0.25 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.643 ( 1.473 9.833 2.774) 10.322 1.736 ( -2.523 5.080 2.313) 6.126 1.839 ( 1.512 1.959 -3.059) 3.935 1.879 ( -0.514 5.218 -2.590) 5.848 1.991 ( 0.538 10.094 2.053) 10.315 2.088 ( -2.645 7.007 1.772) 7.696 2.101 ( 0.314 6.960 -1.462) 7.119 2.255 ( -3.884 4.201 -3.046) 6.481 2.337 ( 0.971 7.846 2.048) 8.167 2.359 ( -0.613 7.525 0.383) 7.560 2.466 ( 1.332 5.376 -1.902) 5.856 2.485 ( 1.444 3.166 -2.702) 4.406 2.572 ( 6.832 1.415 3.368) 7.748 2.767 ( 1.684 1.192 -4.156) 4.640 2.882 ( -1.339 4.417 2.621) 5.307 2.982 ( -0.307 12.457 2.952) 12.806 2.998 ( -0.532 5.231 -1.305) 5.418 3.059 ( -2.976 8.106 1.099) 8.705 3.139 ( 0.513 14.320 -1.238) 14.383 3.188 ( -2.184 14.877 -1.118) 15.078 3.534 ( 2.318 14.158 -0.180) 14.348 3.593 ( 0.317 5.280 -3.915) 6.581 3.604 ( 1.108 6.673 -3.617) 7.671 3.684 ( -1.635 9.239 -5.896) 11.081 3.870 ( 0.181 -1.223 5.450) 5.589 3.914 ( -1.257 0.837 3.859) 4.144 4.309 ( 1.887 -6.876 3.691) 8.029 4.370 ( -0.674 -6.674 1.048) 6.789 5.122 ( 0.354 -8.704 0.788) 8.746 5.149 ( -0.020 -8.738 0.644) 8.761 5.172 ( -0.376 -8.532 -0.476) 8.554 5.177 ( -1.043 -7.228 -0.481) 7.318 5.403 ( 0.525 -0.790 0.190) 0.967 5.426 ( 0.127 0.248 0.333) 0.435 5.451 ( 1.210 -0.390 -0.442) 1.346 5.495 ( -0.051 0.910 -1.847) 2.059 5.617 ( -2.528 15.117 0.873) 15.352 5.656 ( -3.711 14.263 -0.094) 14.738 5.791 ( 1.982 14.261 0.843) 14.423 5.822 ( -0.049 21.940 0.615) 21.949 5.888 ( 2.042 7.332 -1.462) 7.750 5.923 ( 0.530 15.745 -1.448) 15.820 6.105 ( 0.055 -2.348 2.462) 3.403 6.114 ( -0.250 -0.194 1.753) 1.781 6.337 ( 1.166 0.411 3.053) 3.294 6.397 ( -1.226 -1.491 5.069) 5.424 6.523 ( 1.824 -0.508 -3.332) 3.832 6.589 ( -0.864 -2.173 -1.174) 2.617 6.769 ( 2.619 0.770 2.439) 3.661 6.827 ( 1.798 1.642 0.606) 2.510 6.838 ( -0.148 0.205 0.348) 0.430 6.892 ( -0.530 -0.232 2.036) 2.117 6.999 ( 4.075 3.500 -2.197) 5.804 7.072 ( -1.815 6.600 -0.222) 6.849 7.102 ( 0.739 2.948 -7.323) 7.928 7.109 ( -0.146 3.822 -0.811) 3.909 7.170 ( 0.282 0.696 -1.060) 1.299 7.236 ( -0.557 4.319 2.214) 4.885 7.251 ( -0.985 0.050 -1.620) 1.896 7.330 ( -2.852 2.985 -2.031) 4.601 7.494 ( -0.927 -0.064 3.516) 3.637 7.550 ( -5.558 -0.014 3.206) 6.416 7.697 ( 0.725 1.374 -3.948) 4.242 7.730 ( -0.102 1.985 -3.342) 3.889 7.859 ( 3.846 1.787 1.442) 4.479 7.867 ( 2.664 1.875 1.285) 3.502 7.968 ( 0.764 1.807 -0.107) 1.965 7.980 ( 0.812 2.997 -0.088) 3.106 8.035 ( -0.077 3.516 -1.528) 3.835 8.057 ( -0.855 3.220 -2.447) 4.134 8.188 ( -4.630 -3.779 0.371) 5.988 8.200 ( -4.119 -0.577 0.124) 4.161 8.470 ( 1.790 -4.848 3.737) 6.378 8.481 ( 2.002 -6.898 2.809) 7.712 8.671 ( -0.487 -6.895 -2.756) 7.441 8.698 ( -1.957 -0.199 -2.257) 2.994 8.757 ( -0.453 -3.743 1.918) 4.230 8.792 ( -0.823 -1.608 0.621) 1.910 8.978 ( 7.536 -0.427 -1.095) 7.627 9.013 ( 3.633 -4.318 -2.790) 6.295 9.154 ( 1.128 -2.677 3.563) 4.597 9.241 ( 0.512 -1.383 -1.194) 1.897 9.370 ( -0.646 -3.227 5.622) 6.514 9.619 ( -7.337 -7.053 -4.815) 11.259 ======================= Grid point 87 (36/63) ======================= q-point: (-0.50 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.684 ( -2.488 7.510 2.738) 8.372 1.684 ( 2.488 7.510 2.738) 8.372 1.864 ( -1.004 3.229 -2.717) 4.338 1.864 ( 1.004 3.229 -2.717) 4.338 2.017 ( -2.341 9.905 2.824) 10.562 2.017 ( 2.341 9.905 2.824) 10.562 2.169 ( -4.237 4.931 -3.698) 7.479 2.169 ( 4.237 4.931 -3.698) 7.479 2.349 ( -0.378 8.979 0.700) 9.015 2.349 ( 0.378 8.979 0.700) 9.015 2.490 ( -0.796 3.280 -3.024) 4.531 2.490 ( 0.796 3.280 -3.024) 4.531 2.710 ( -6.117 1.130 4.258) 7.539 2.710 ( 6.117 1.130 4.258) 7.539 2.938 ( -4.545 3.356 -1.166) 5.769 2.938 ( 4.545 3.356 -1.166) 5.769 3.004 ( -1.587 9.517 0.986) 9.699 3.004 ( 1.587 9.517 0.986) 9.699 3.151 ( -1.261 14.942 -1.307) 15.052 3.151 ( 1.261 14.942 -1.307) 15.052 3.581 ( -1.750 10.949 -2.419) 11.349 3.581 ( 1.750 10.949 -2.419) 11.349 3.639 ( -2.373 8.455 -4.532) 9.883 3.639 ( 2.373 8.455 -4.532) 9.883 3.886 ( -1.344 -0.015 4.720) 4.908 3.886 ( 1.344 -0.015 4.720) 4.908 4.347 ( -1.647 -7.160 2.157) 7.657 4.347 ( 1.647 -7.160 2.157) 7.657 5.137 ( -1.042 -8.263 0.355) 8.336 5.137 ( 1.042 -8.263 0.355) 8.336 5.166 ( -0.108 -8.722 0.119) 8.724 5.166 ( 0.108 -8.722 0.119) 8.724 5.417 ( -0.745 -0.316 0.694) 1.067 5.417 ( 0.745 -0.316 0.694) 1.067 5.484 ( -1.383 -0.036 -0.968) 1.688 5.484 ( 1.383 -0.036 -0.968) 1.688 5.599 ( -1.221 14.015 0.133) 14.069 5.599 ( 1.221 14.015 0.133) 14.069 5.815 ( -0.598 20.083 0.345) 20.095 5.815 ( 0.598 20.083 0.345) 20.095 5.922 ( -0.970 10.751 -1.898) 10.961 5.922 ( 0.970 10.751 -1.898) 10.961 6.108 ( -0.267 -1.373 2.403) 2.780 6.108 ( 0.267 -1.373 2.403) 2.780 6.367 ( -1.674 -0.705 3.937) 4.336 6.367 ( 1.674 -0.705 3.937) 4.336 6.562 ( -1.815 -1.595 -2.161) 3.241 6.562 ( 1.815 -1.595 -2.161) 3.241 6.820 ( -1.822 0.298 0.459) 1.902 6.820 ( 1.822 0.298 0.459) 1.902 6.872 ( -1.822 0.510 2.084) 2.815 6.872 ( 1.822 0.510 2.084) 2.815 7.038 ( -1.328 4.885 -0.762) 5.120 7.038 ( 1.328 4.885 -0.762) 5.120 7.117 ( -0.549 3.649 -4.820) 6.070 7.117 ( 0.549 3.649 -4.820) 6.070 7.204 ( -3.097 2.472 -0.088) 3.964 7.204 ( 3.097 2.472 -0.088) 3.964 7.263 ( -2.987 1.302 -1.118) 3.445 7.263 ( 2.987 1.302 -1.118) 3.445 7.485 ( -0.788 0.013 4.080) 4.155 7.485 ( 0.788 0.013 4.080) 4.155 7.715 ( -0.991 2.008 -4.075) 4.650 7.715 ( 0.991 2.008 -4.075) 4.650 7.910 ( -0.924 2.736 1.809) 3.408 7.910 ( 0.924 2.736 1.809) 3.408 7.980 ( -0.841 3.424 0.542) 3.567 7.980 ( 0.841 3.424 0.542) 3.567 8.038 ( -1.321 2.600 -1.872) 3.466 8.038 ( 1.321 2.600 -1.872) 3.466 8.141 ( -0.744 -2.849 -0.976) 3.102 8.141 ( 0.744 -2.849 -0.976) 3.102 8.493 ( -0.520 -4.752 4.321) 6.444 8.493 ( 0.520 -4.752 4.321) 6.444 8.678 ( -0.800 -4.565 -3.048) 5.547 8.678 ( 0.800 -4.565 -3.048) 5.547 8.765 ( -1.409 -2.018 1.022) 2.665 8.765 ( 1.409 -2.018 1.022) 2.665 9.061 ( -0.726 -5.488 -1.393) 5.709 9.061 ( 0.726 -5.488 -1.393) 5.709 9.206 ( -3.564 -0.116 2.524) 4.369 9.206 ( 3.564 -0.116 2.524) 4.369 9.446 ( -8.279 -4.575 -1.466) 9.571 9.446 ( 8.279 -4.575 -1.466) 9.571 ======================= Grid point 90 (37/63) ======================= q-point: ( 0.00 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.807 ( 0.000 5.264 -0.883) 5.338 1.831 ( 0.000 3.670 1.967) 4.164 1.840 ( 0.000 0.733 -2.733) 2.830 1.938 ( 0.000 1.155 -1.607) 1.979 2.222 ( 0.000 11.463 0.212) 11.465 2.234 ( 0.000 8.053 0.091) 8.054 2.262 ( 0.000 4.044 2.508) 4.759 2.335 ( 0.000 2.922 2.262) 3.695 2.418 ( 0.000 2.609 -1.929) 3.245 2.445 ( 0.000 -0.596 -1.036) 1.196 2.480 ( 0.000 4.426 0.971) 4.531 2.577 ( 0.000 2.552 -2.701) 3.716 2.599 ( 0.000 3.643 0.586) 3.690 2.688 ( 0.000 -2.976 -5.742) 6.467 2.946 ( 0.000 -2.621 4.425) 5.143 3.049 ( 0.000 -3.012 -1.331) 3.293 3.176 ( 0.000 7.213 2.928) 7.784 3.291 ( 0.000 10.386 4.572) 11.348 3.334 ( 0.000 6.203 -4.129) 7.452 3.521 ( 0.000 10.785 -4.478) 11.678 3.654 ( 0.000 4.687 1.942) 5.073 3.690 ( 0.000 4.089 0.314) 4.101 3.754 ( 0.000 9.339 -2.874) 9.771 3.802 ( 0.000 3.513 -5.237) 6.306 3.940 ( 0.000 8.563 5.463) 10.157 4.038 ( 0.000 8.082 0.765) 8.118 4.166 ( 0.000 -3.356 5.153) 6.149 4.271 ( 0.000 -3.851 -0.233) 3.858 4.911 ( 0.000 -10.125 1.541) 10.241 4.976 ( 0.000 -8.099 1.241) 8.194 4.990 ( 0.000 -9.498 -1.177) 9.571 5.031 ( 0.000 -8.933 -1.194) 9.012 5.374 ( 0.000 -0.650 -0.312) 0.721 5.407 ( 0.000 -0.934 1.621) 1.871 5.433 ( 0.000 -1.005 -2.211) 2.428 5.475 ( 0.000 -2.136 -0.920) 2.325 5.813 ( 0.000 4.175 1.269) 4.364 5.892 ( 0.000 3.470 -1.750) 3.886 6.005 ( 0.000 5.620 2.420) 6.119 6.044 ( 0.000 -0.868 1.316) 1.577 6.110 ( 0.000 16.592 -0.188) 16.593 6.173 ( 0.000 8.505 -2.224) 8.791 6.195 ( 0.000 13.294 3.075) 13.645 6.346 ( 0.000 15.255 -2.715) 15.494 6.368 ( 0.000 3.869 3.062) 4.934 6.397 ( 0.000 0.382 3.957) 3.975 6.487 ( 0.000 -1.454 -2.467) 2.863 6.543 ( 0.000 -2.292 -0.812) 2.431 6.794 ( 0.000 3.821 3.510) 5.188 6.821 ( 0.000 -0.824 2.875) 2.991 6.827 ( 0.000 0.216 1.277) 1.295 6.955 ( 0.000 1.766 -0.570) 1.856 6.965 ( 0.000 3.083 -1.032) 3.251 7.088 ( 0.000 -0.717 -5.861) 5.904 7.151 ( 0.000 -0.815 1.819) 1.993 7.241 ( 0.000 4.416 -1.767) 4.756 7.251 ( 0.000 1.317 -1.842) 2.264 7.254 ( 0.000 5.398 -1.473) 5.596 7.316 ( 0.000 3.824 0.978) 3.947 7.386 ( 0.000 -0.686 1.810) 1.935 7.520 ( 0.000 1.852 1.978) 2.710 7.669 ( 0.000 -1.752 -4.685) 5.002 7.673 ( 0.000 -0.417 -1.426) 1.485 7.696 ( 0.000 -0.498 -2.976) 3.017 7.835 ( 0.000 0.466 -0.334) 0.574 7.856 ( 0.000 1.165 -1.192) 1.667 7.938 ( 0.000 -1.975 -0.349) 2.006 7.967 ( 0.000 -1.929 -1.679) 2.557 8.094 ( 0.000 2.482 0.770) 2.599 8.110 ( 0.000 0.787 -0.775) 1.105 8.179 ( 0.000 -2.838 3.214) 4.288 8.263 ( 0.000 -0.916 0.777) 1.201 8.319 ( 0.000 -3.274 1.291) 3.519 8.351 ( 0.000 -3.036 1.173) 3.254 8.530 ( 0.000 -6.759 -0.327) 6.767 8.557 ( 0.000 -7.587 -0.420) 7.599 8.819 ( 0.000 2.003 0.489) 2.062 8.828 ( 0.000 1.176 -0.187) 1.190 8.904 ( 0.000 1.438 0.437) 1.503 8.962 ( 0.000 -0.202 -2.611) 2.619 9.115 ( 0.000 -0.593 2.756) 2.819 9.168 ( 0.000 -3.012 -0.170) 3.017 9.322 ( 0.000 -3.124 4.066) 5.128 9.508 ( 0.000 -9.592 -3.523) 10.219 ======================= Grid point 91 (38/63) ======================= q-point: ( 0.25 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.805 ( -0.047 5.080 -0.374) 5.094 1.817 ( -0.671 3.838 1.024) 4.028 1.864 ( 1.593 0.762 -2.028) 2.689 1.927 ( -1.083 0.977 -1.772) 2.295 2.216 ( -0.503 9.587 0.476) 9.612 2.231 ( -1.204 7.138 1.192) 7.336 2.247 ( 0.840 8.266 -0.633) 8.333 2.323 ( -3.475 2.781 -2.103) 4.922 2.420 ( 4.326 0.923 3.450) 5.610 2.482 ( 0.156 4.522 0.861) 4.606 2.514 ( 2.840 1.586 -1.165) 3.455 2.566 ( -0.805 2.249 -2.288) 3.308 2.610 ( 1.486 1.984 1.163) 2.738 2.721 ( 2.360 -3.990 -4.088) 6.181 2.892 ( -4.452 -3.511 2.975) 6.402 2.985 ( -5.205 -5.071 -1.055) 7.343 3.188 ( 1.378 8.759 2.658) 9.257 3.268 ( -1.818 10.425 3.665) 11.200 3.367 ( 2.797 7.628 -4.342) 9.212 3.493 ( -2.420 11.150 -4.895) 12.415 3.676 ( 1.973 6.121 1.376) 6.576 3.742 ( -0.271 7.009 -2.287) 7.378 3.786 ( 6.564 7.715 -0.169) 10.131 3.822 ( 2.000 5.224 -3.123) 6.407 3.926 ( -1.429 7.327 4.919) 8.940 4.014 ( -2.474 7.884 0.742) 8.296 4.174 ( 0.907 -4.951 4.787) 6.946 4.250 ( -1.950 -4.657 0.736) 5.102 4.917 ( 0.750 -10.006 1.215) 10.107 4.969 ( -0.669 -8.879 0.399) 8.913 4.989 ( -0.127 -9.058 -0.822) 9.096 5.011 ( -1.618 -8.776 -1.005) 8.980 5.380 ( 0.639 -0.774 0.108) 1.009 5.406 ( -0.239 -0.900 1.420) 1.698 5.442 ( 0.803 -1.403 -2.038) 2.601 5.471 ( -0.373 -2.196 -1.106) 2.487 5.804 ( -0.533 5.673 0.981) 5.782 5.854 ( -2.832 5.755 -0.809) 6.465 6.020 ( 1.072 2.779 2.060) 3.621 6.049 ( 0.100 -1.571 1.419) 2.119 6.128 ( 1.546 16.460 -0.081) 16.532 6.173 ( -0.196 9.734 -0.818) 9.770 6.223 ( 2.486 13.597 0.608) 13.836 6.326 ( -1.840 15.160 -2.307) 15.444 6.369 ( 0.102 3.248 3.151) 4.526 6.389 ( -0.667 0.751 3.670) 3.805 6.498 ( 0.974 -1.800 -2.051) 2.897 6.538 ( -0.588 -2.427 -0.929) 2.664 6.806 ( 1.091 2.403 2.189) 3.429 6.823 ( 0.179 -0.688 1.875) 2.005 6.850 ( 1.781 0.551 2.167) 2.858 6.901 ( -1.698 1.020 1.057) 2.245 7.061 ( 4.343 2.427 -2.483) 5.560 7.082 ( -0.129 -0.628 -4.765) 4.808 7.158 ( 1.027 0.145 1.133) 1.536 7.213 ( -1.613 5.104 0.335) 5.363 7.230 ( -1.670 -0.189 -0.532) 1.763 7.269 ( 0.608 6.170 -3.366) 7.055 7.311 ( -0.317 3.217 1.113) 3.419 7.374 ( -1.291 1.526 -0.871) 2.180 7.504 ( -1.455 1.521 2.109) 2.980 7.549 ( -5.593 -0.014 0.635) 5.629 7.697 ( 0.573 -1.373 -3.868) 4.144 7.730 ( 0.218 -1.980 -5.316) 5.677 7.887 ( 3.111 1.153 -0.071) 3.319 7.891 ( 4.554 0.587 0.025) 4.592 7.957 ( 1.303 -1.646 -0.411) 2.140 7.992 ( 2.396 -1.308 -0.813) 2.848 8.082 ( -2.516 1.476 1.955) 3.512 8.098 ( -0.427 0.496 -0.380) 0.756 8.129 ( -2.876 -1.075 0.175) 3.076 8.187 ( -5.431 -0.367 -0.610) 5.478 8.355 ( 2.386 -4.178 2.640) 5.488 8.392 ( 1.805 -3.227 3.068) 4.805 8.516 ( -0.515 -6.934 -1.388) 7.090 8.553 ( -0.735 -7.543 -0.731) 7.614 8.817 ( -0.382 3.052 0.326) 3.093 8.820 ( 0.002 2.341 0.374) 2.371 8.938 ( 2.022 -2.431 -0.239) 3.171 8.967 ( 0.407 -1.605 -2.004) 2.600 9.135 ( 2.518 -0.114 2.801) 3.768 9.207 ( 2.998 -2.116 -1.042) 3.814 9.300 ( -1.618 -3.201 3.825) 5.244 9.458 ( -4.767 -8.221 -2.910) 9.938 ======================= Grid point 92 (39/63) ======================= q-point: (-0.50 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.807 ( -0.289 4.617 0.590) 4.664 1.807 ( 0.289 4.617 0.590) 4.664 1.898 ( -1.712 0.642 -2.149) 2.821 1.898 ( 1.712 0.642 -2.149) 2.821 2.214 ( -0.464 8.604 0.370) 8.624 2.214 ( 0.464 8.604 0.370) 8.624 2.272 ( -1.663 5.750 -1.337) 6.133 2.272 ( 1.663 5.750 -1.337) 6.133 2.478 ( -1.025 3.525 1.582) 3.997 2.478 ( 1.025 3.525 1.582) 3.997 2.549 ( -1.024 2.283 -1.679) 3.013 2.549 ( 1.024 2.283 -1.679) 3.013 2.685 ( -5.519 -2.729 2.690) 6.719 2.685 ( 5.519 -2.729 2.690) 6.719 2.884 ( -4.174 -5.765 -2.234) 7.460 2.884 ( 4.174 -5.765 -2.234) 7.460 3.226 ( -2.229 10.059 3.109) 10.762 3.226 ( 2.229 10.059 3.109) 10.762 3.432 ( -3.470 10.268 -5.173) 12.009 3.432 ( 3.470 10.268 -5.173) 12.009 3.718 ( -1.879 7.471 -0.730) 7.738 3.718 ( 1.879 7.471 -0.730) 7.738 3.867 ( -1.860 9.025 0.370) 9.222 3.867 ( 1.860 9.025 0.370) 9.222 3.937 ( -4.884 5.560 1.685) 7.590 3.937 ( 4.884 5.560 1.685) 7.590 4.205 ( -2.181 -6.043 2.970) 7.077 4.205 ( 2.181 -6.043 2.970) 7.077 4.943 ( -1.759 -9.805 0.452) 9.972 4.943 ( 1.759 -9.805 0.452) 9.972 4.989 ( -0.366 -8.603 -0.843) 8.652 4.989 ( 0.366 -8.603 -0.843) 8.652 5.396 ( -0.757 -0.879 0.807) 1.413 5.396 ( 0.757 -0.879 0.807) 1.413 5.459 ( -0.819 -2.034 -1.515) 2.665 5.459 ( 0.819 -2.034 -1.515) 2.665 5.809 ( -1.307 6.971 0.215) 7.096 5.809 ( 1.307 6.971 0.215) 7.096 6.040 ( -0.879 0.303 1.795) 2.021 6.040 ( 0.879 0.303 1.795) 2.021 6.159 ( -1.267 12.701 -0.295) 12.768 6.159 ( 1.267 12.701 -0.295) 12.768 6.278 ( -2.808 14.602 -1.293) 14.926 6.278 ( 2.808 14.602 -1.293) 14.926 6.375 ( -0.596 1.851 3.340) 3.864 6.375 ( 0.596 1.851 3.340) 3.864 6.520 ( -1.114 -2.306 -1.350) 2.895 6.520 ( 1.114 -2.306 -1.350) 2.895 6.824 ( -0.351 0.442 1.363) 1.475 6.824 ( 0.351 0.442 1.363) 1.475 6.879 ( -0.999 -0.039 1.663) 1.941 6.879 ( 0.999 -0.039 1.663) 1.941 7.088 ( -1.469 1.394 -1.699) 2.643 7.088 ( 1.469 1.394 -1.699) 2.643 7.179 ( -1.716 0.664 -0.555) 1.922 7.179 ( 1.716 0.664 -0.555) 1.922 7.262 ( -2.952 4.437 -1.098) 5.441 7.262 ( 2.952 4.437 -1.098) 5.441 7.320 ( -2.524 3.778 -2.138) 5.021 7.320 ( 2.524 3.778 -2.138) 5.021 7.488 ( -0.835 0.614 2.987) 3.162 7.488 ( 0.835 0.614 2.987) 3.162 7.715 ( -1.137 -1.930 -4.875) 5.365 7.715 ( 1.137 -1.930 -4.875) 5.365 7.942 ( -1.888 0.543 -0.071) 1.966 7.942 ( 1.888 0.543 -0.071) 1.966 8.002 ( -4.374 -0.501 1.543) 4.665 8.002 ( 4.374 -0.501 1.543) 4.666 8.062 ( -4.390 -0.133 -0.122) 4.394 8.062 ( 4.390 -0.133 -0.122) 4.394 8.110 ( -1.543 0.375 -1.666) 2.302 8.110 ( 1.543 0.375 -1.666) 2.302 8.394 ( -1.359 -4.063 3.827) 5.744 8.394 ( 1.360 -4.063 3.827) 5.744 8.528 ( -1.453 -7.235 -1.622) 7.556 8.528 ( 1.453 -7.235 -1.622) 7.556 8.818 ( -0.245 3.223 0.358) 3.252 8.818 ( 0.245 3.223 0.358) 3.252 8.965 ( -0.774 -3.785 -0.860) 3.957 8.965 ( 0.774 -3.785 -0.860) 3.957 9.203 ( -3.398 -0.421 1.834) 3.885 9.203 ( 3.398 -0.421 1.834) 3.885 9.343 ( -5.817 -5.363 -0.874) 7.960 9.343 ( 5.817 -5.363 -0.874) 7.960 ======================= Grid point 95 (40/63) ======================= q-point: ( 0.00 0.46 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.842 ( 0.000 0.601 0.001) 0.601 1.847 ( 0.000 0.028 -1.266) 1.266 1.920 ( 0.000 2.897 -1.696) 3.357 1.948 ( 0.000 -0.220 -1.473) 1.490 2.329 ( 0.000 3.784 -0.579) 3.828 2.374 ( 0.000 1.735 0.029) 1.735 2.395 ( 0.000 1.045 -1.364) 1.718 2.403 ( 0.000 4.116 0.190) 4.120 2.433 ( 0.000 1.651 1.288) 2.094 2.455 ( 0.000 2.856 -0.804) 2.967 2.555 ( 0.000 2.868 0.718) 2.957 2.593 ( 0.000 -0.633 -0.863) 1.070 2.636 ( 0.000 0.637 -0.012) 0.637 2.648 ( 0.000 -0.550 -1.383) 1.489 2.849 ( 0.000 -3.599 4.574) 5.820 2.915 ( 0.000 -8.047 0.550) 8.066 3.332 ( 0.000 7.032 -0.591) 7.057 3.402 ( 0.000 0.472 -4.000) 4.027 3.454 ( 0.000 5.604 2.139) 5.998 3.549 ( 0.000 -3.562 -0.696) 3.629 3.744 ( 0.000 2.308 1.528) 2.768 3.795 ( 0.000 -2.544 1.253) 2.836 3.846 ( 0.000 8.187 -2.842) 8.666 3.904 ( 0.000 3.122 -3.199) 4.470 4.130 ( 0.000 7.846 5.234) 9.431 4.170 ( 0.000 3.384 2.424) 4.163 4.210 ( 0.000 4.636 1.970) 5.037 4.233 ( 0.000 0.078 -0.361) 0.370 4.749 ( 0.000 -4.008 0.841) 4.095 4.804 ( 0.000 -7.941 -0.843) 7.985 4.838 ( 0.000 -4.264 0.118) 4.265 4.860 ( 0.000 -6.372 -0.896) 6.435 5.373 ( 0.000 0.604 -0.340) 0.693 5.396 ( 0.000 -1.054 -0.687) 1.258 5.405 ( 0.000 -0.274 0.053) 0.279 5.429 ( 0.000 -2.023 -0.419) 2.066 5.897 ( 0.000 3.801 0.598) 3.847 5.944 ( 0.000 0.365 -1.475) 1.520 6.017 ( 0.000 -0.127 1.969) 1.973 6.036 ( 0.000 -0.610 1.032) 1.199 6.310 ( 0.000 4.154 -0.246) 4.162 6.328 ( 0.000 3.968 -1.420) 4.214 6.399 ( 0.000 5.828 0.014) 5.828 6.415 ( 0.000 1.063 1.696) 2.002 6.425 ( 0.000 -1.531 -0.575) 1.636 6.471 ( 0.000 -2.120 0.045) 2.120 6.493 ( 0.000 6.987 2.955) 7.586 6.566 ( 0.000 1.151 -0.316) 1.193 6.804 ( 0.000 0.191 2.454) 2.461 6.819 ( 0.000 -0.881 2.100) 2.277 6.895 ( 0.000 4.521 2.943) 5.394 6.962 ( 0.000 -1.641 1.055) 1.951 7.041 ( 0.000 3.938 -1.235) 4.128 7.090 ( 0.000 -0.040 -3.443) 3.443 7.141 ( 0.000 0.883 -1.172) 1.468 7.197 ( 0.000 -3.213 -2.812) 4.269 7.315 ( 0.000 1.826 5.111) 5.428 7.346 ( 0.000 -0.734 2.929) 3.020 7.392 ( 0.000 4.300 -1.394) 4.520 7.413 ( 0.000 3.391 -5.414) 6.389 7.574 ( 0.000 3.262 1.376) 3.540 7.626 ( 0.000 -2.045 -4.575) 5.011 7.644 ( 0.000 -1.695 -4.809) 5.099 7.662 ( 0.000 -2.687 -3.153) 4.143 7.852 ( 0.000 1.366 0.232) 1.386 7.881 ( 0.000 0.518 -1.350) 1.446 7.895 ( 0.000 -1.184 -0.559) 1.309 7.923 ( 0.000 -2.061 -2.004) 2.875 8.120 ( 0.000 0.484 1.937) 1.997 8.135 ( 0.000 -0.753 3.707) 3.783 8.149 ( 0.000 2.314 1.453) 2.733 8.211 ( 0.000 -3.221 2.215) 3.910 8.310 ( 0.000 0.965 -2.131) 2.339 8.322 ( 0.000 -0.310 -1.051) 1.096 8.430 ( 0.000 -2.702 1.011) 2.885 8.439 ( 0.000 -3.599 1.208) 3.796 8.851 ( 0.000 1.438 0.115) 1.443 8.867 ( 0.000 2.402 -0.523) 2.459 8.896 ( 0.000 -1.422 0.633) 1.556 8.934 ( 0.000 -2.599 -1.149) 2.842 9.110 ( 0.000 0.052 1.260) 1.261 9.122 ( 0.000 -1.317 0.603) 1.449 9.285 ( 0.000 0.029 1.303) 1.303 9.343 ( 0.000 -5.847 -1.044) 5.939 ======================= Grid point 96 (41/63) ======================= q-point: ( 0.25 0.46 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.850 ( 0.836 1.120 -0.282) 1.425 1.862 ( 1.330 -0.111 -1.457) 1.976 1.906 ( -1.245 2.550 -1.471) 3.196 1.933 ( -1.402 -0.338 -1.647) 2.189 2.335 ( 0.297 3.839 -0.383) 3.870 2.364 ( -0.487 0.772 -0.774) 1.197 2.370 ( -0.955 4.106 0.561) 4.253 2.402 ( -0.369 3.607 -0.639) 3.682 2.453 ( 3.033 4.220 1.997) 5.568 2.516 ( 3.257 -1.265 -1.065) 3.653 2.554 ( -0.157 2.640 0.754) 2.750 2.585 ( -0.702 -0.128 -0.662) 0.973 2.633 ( -0.030 0.891 0.247) 0.925 2.659 ( 0.902 -1.210 -1.499) 2.128 2.784 ( -5.352 -4.412 3.395) 7.722 2.841 ( -5.812 -7.740 0.235) 9.682 3.358 ( 2.168 7.333 -0.415) 7.657 3.429 ( 0.620 3.482 -1.273) 3.759 3.450 ( 1.175 2.591 -1.340) 3.144 3.539 ( -1.075 -3.329 -1.860) 3.962 3.822 ( 6.144 2.569 1.760) 6.888 3.849 ( 4.988 0.794 1.427) 5.248 3.892 ( 4.343 6.650 -0.646) 7.969 3.937 ( 3.118 4.735 -1.822) 5.955 4.098 ( -3.173 6.593 4.634) 8.661 4.137 ( -5.738 3.148 2.392) 6.969 4.144 ( -2.318 1.984 1.224) 3.288 4.213 ( -2.993 -0.302 -0.481) 3.047 4.757 ( 0.905 -3.857 0.639) 4.012 4.807 ( 0.182 -6.832 -1.016) 6.910 4.824 ( -1.183 -4.992 0.140) 5.132 4.848 ( -1.032 -6.177 -0.962) 6.336 5.378 ( 0.502 0.580 -0.168) 0.786 5.399 ( 0.017 -0.066 0.145) 0.160 5.405 ( 0.215 -1.354 -0.789) 1.581 5.426 ( -0.328 -1.959 -0.521) 2.053 5.905 ( 0.801 4.291 0.686) 4.419 5.944 ( -0.261 2.451 -0.954) 2.643 6.004 ( -0.724 -1.524 1.703) 2.397 6.025 ( -0.972 -1.513 0.888) 2.006 6.324 ( 1.384 4.622 -0.031) 4.825 6.362 ( 2.304 3.273 -1.976) 4.464 6.392 ( -0.900 4.729 0.408) 4.831 6.412 ( -0.044 1.431 1.023) 1.760 6.440 ( 1.352 0.170 -0.070) 1.365 6.464 ( 0.169 0.052 1.159) 1.173 6.495 ( -0.208 3.921 1.465) 4.191 6.545 ( -2.039 1.575 -0.119) 2.579 6.814 ( 1.035 0.351 2.028) 2.304 6.828 ( 0.948 -0.624 1.637) 1.992 6.884 ( -1.236 2.502 2.246) 3.582 6.916 ( -2.953 -0.237 1.042) 3.141 7.083 ( 2.476 1.202 -1.296) 3.043 7.099 ( 1.430 0.537 -0.641) 1.656 7.167 ( 1.672 1.156 -1.165) 2.343 7.201 ( -0.656 -1.642 -1.182) 2.127 7.296 ( -0.282 2.788 2.875) 4.015 7.336 ( -0.069 -1.067 0.929) 1.417 7.387 ( -0.681 4.383 -2.593) 5.138 7.418 ( -0.549 1.693 -3.225) 3.684 7.560 ( -1.510 3.153 0.895) 3.609 7.568 ( -3.238 3.389 -3.232) 5.693 7.640 ( -0.186 -4.077 -3.024) 5.079 7.660 ( -0.820 -4.487 -4.253) 6.237 7.898 ( 3.343 0.477 -0.555) 3.422 7.906 ( 2.720 0.409 -1.222) 3.010 7.931 ( 2.518 -0.441 -0.893) 2.708 7.952 ( 2.654 -1.960 -1.353) 3.566 8.098 ( -1.860 0.247 2.205) 2.895 8.103 ( -2.317 -0.006 2.046) 3.091 8.137 ( -1.340 1.644 1.166) 2.421 8.173 ( -3.317 -1.396 1.434) 3.874 8.321 ( 1.449 0.866 -0.004) 1.688 8.353 ( 1.624 -1.074 0.154) 1.953 8.410 ( -1.419 -2.910 0.420) 3.265 8.431 ( -0.950 -4.183 0.489) 4.318 8.857 ( 0.470 1.326 0.125) 1.412 8.867 ( 0.030 2.226 -0.324) 2.249 8.893 ( -0.058 -1.752 0.390) 1.796 8.925 ( -0.891 -2.593 -1.023) 2.927 9.138 ( 2.762 0.546 1.317) 3.108 9.162 ( 3.454 -1.901 0.172) 3.946 9.263 ( -2.100 0.050 1.340) 2.492 9.315 ( -2.670 -5.131 -0.811) 5.841 ======================= Grid point 97 (42/63) ======================= q-point: (-0.50 0.46 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.874 ( -1.408 2.065 -0.967) 2.680 1.874 ( 1.408 2.065 -0.967) 2.680 1.899 ( -1.803 -0.521 -1.659) 2.504 1.899 ( 1.803 -0.521 -1.659) 2.504 2.343 ( -0.866 4.758 -0.012) 4.837 2.343 ( 0.866 4.758 -0.012) 4.837 2.386 ( -1.169 2.480 -0.248) 2.752 2.386 ( 1.169 2.480 -0.248) 2.752 2.524 ( -2.974 2.388 1.449) 4.080 2.524 ( 2.974 2.388 1.449) 4.080 2.567 ( -1.298 -0.713 -0.369) 1.526 2.567 ( 1.298 -0.713 -0.369) 1.526 2.648 ( -1.965 0.734 0.700) 2.212 2.648 ( 1.965 0.734 0.700) 2.212 2.743 ( -2.951 -7.255 -0.595) 7.855 2.743 ( 2.951 -7.255 -0.595) 7.855 3.402 ( -2.080 7.162 0.649) 7.486 3.402 ( 2.080 7.162 0.649) 7.486 3.503 ( -2.567 -2.022 -3.633) 4.886 3.503 ( 2.567 -2.022 -3.633) 4.886 3.916 ( -1.575 8.085 0.492) 8.252 3.916 ( 1.575 8.085 0.492) 8.252 4.001 ( -5.986 2.699 3.456) 7.420 4.001 ( 5.986 2.699 3.456) 7.420 4.019 ( -3.642 3.939 2.213) 5.803 4.019 ( 3.642 3.939 2.213) 5.803 4.136 ( -2.887 -1.886 -0.962) 3.580 4.136 ( 2.887 -1.886 -0.962) 3.580 4.784 ( -1.728 -3.892 0.183) 4.262 4.784 ( 1.728 -3.892 0.183) 4.262 4.826 ( -1.010 -6.659 -0.980) 6.806 4.826 ( 1.010 -6.659 -0.980) 6.806 5.391 ( -0.669 0.484 0.166) 0.842 5.391 ( 0.669 0.484 0.166) 0.842 5.416 ( -0.619 -1.908 -0.802) 2.160 5.416 ( 0.619 -1.908 -0.802) 2.160 5.927 ( -1.238 4.841 0.455) 5.017 5.927 ( 1.238 4.841 0.455) 5.017 6.006 ( -0.752 -2.870 0.787) 3.069 6.006 ( 0.752 -2.870 0.787) 3.069 6.357 ( -1.732 5.117 0.040) 5.402 6.357 ( 1.732 5.117 0.040) 5.402 6.402 ( -1.081 0.968 -0.425) 1.512 6.402 ( 1.081 0.968 -0.425) 1.512 6.474 ( -1.461 2.895 0.690) 3.316 6.474 ( 1.461 2.895 0.690) 3.316 6.496 ( -2.307 1.033 0.512) 2.580 6.496 ( 2.307 1.033 0.512) 2.580 6.842 ( -1.163 1.226 1.376) 2.179 6.842 ( 1.163 1.226 1.376) 2.179 6.867 ( -1.454 -1.056 1.355) 2.251 6.867 ( 1.454 -1.056 1.355) 2.251 7.127 ( -0.928 2.398 -0.052) 2.572 7.127 ( 0.928 2.398 -0.052) 2.572 7.168 ( -0.583 -1.330 1.044) 1.788 7.168 ( 0.583 -1.330 1.044) 1.788 7.345 ( -3.462 2.912 -1.393) 4.733 7.345 ( 3.462 2.912 -1.393) 4.733 7.371 ( -2.983 0.481 -2.529) 3.940 7.371 ( 2.983 0.481 -2.529) 3.940 7.539 ( -0.578 4.622 -0.305) 4.667 7.539 ( 0.578 4.622 -0.305) 4.667 7.643 ( -0.573 -4.842 -3.499) 6.002 7.643 ( 0.573 -4.842 -3.499) 6.002 7.947 ( -1.460 0.510 -1.114) 1.906 7.947 ( 1.460 0.510 -1.114) 1.906 7.972 ( -2.101 -1.853 -1.464) 3.161 7.972 ( 2.101 -1.853 -1.464) 3.161 8.083 ( -0.483 1.856 2.167) 2.894 8.083 ( 0.483 1.856 2.167) 2.894 8.112 ( -0.899 -0.687 1.006) 1.514 8.112 ( 0.899 -0.687 1.006) 1.514 8.353 ( -1.456 0.433 1.618) 2.219 8.353 ( 1.456 0.433 1.618) 2.219 8.407 ( -1.153 -4.548 -0.587) 4.728 8.407 ( 1.153 -4.548 -0.587) 4.728 8.865 ( -0.295 1.704 0.082) 1.732 8.865 ( 0.295 1.704 0.082) 1.732 8.903 ( -1.057 -2.361 -0.481) 2.631 8.903 ( 1.057 -2.361 -0.481) 2.631 9.202 ( -2.954 0.755 0.991) 3.206 9.202 ( 2.954 0.755 0.991) 3.206 9.246 ( -3.677 -3.697 -0.028) 5.214 9.246 ( 3.677 -3.697 -0.028) 5.214 ======================= Grid point 130 (43/63) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.804 ( 0.000 0.000 -17.702) 17.702 0.804 ( 0.000 0.000 17.702) 17.702 0.959 ( 0.000 0.000 -22.538) 22.538 0.959 ( 0.000 0.000 22.538) 22.538 1.535 ( 0.000 0.000 -25.307) 25.307 1.535 ( 0.000 0.000 25.307) 25.307 1.705 ( 0.000 0.000 -1.185) 1.185 1.705 ( 0.000 0.000 1.185) 1.185 1.747 ( 0.000 0.000 -9.628) 9.628 1.747 ( 0.000 0.000 9.628) 9.628 1.941 ( 0.000 0.000 -1.751) 1.751 1.941 ( 0.000 0.000 1.751) 1.751 1.945 ( 0.000 0.000 -3.764) 3.764 1.945 ( 0.000 0.000 3.764) 3.764 2.047 ( 0.000 0.000 -11.805) 11.805 2.047 ( 0.000 0.000 11.805) 11.805 2.193 ( 0.000 0.000 -0.080) 0.080 2.193 ( 0.000 0.000 0.080) 0.080 2.875 ( 0.000 0.000 -0.207) 0.207 2.875 ( 0.000 0.000 0.207) 0.207 2.971 ( 0.000 0.000 -5.293) 5.293 2.971 ( 0.000 0.000 5.293) 5.293 3.494 ( 0.000 0.000 -10.465) 10.465 3.494 ( 0.000 0.000 10.465) 10.465 3.902 ( 0.000 0.000 -0.489) 0.489 3.902 ( 0.000 0.000 0.489) 0.489 4.123 ( 0.000 0.000 -0.530) 0.530 4.123 ( 0.000 0.000 0.530) 0.530 4.138 ( 0.000 0.000 -0.836) 0.836 4.138 ( 0.000 0.000 0.836) 0.836 4.867 ( 0.000 0.000 -5.099) 5.099 4.867 ( 0.000 0.000 5.099) 5.099 5.493 ( 0.000 0.000 -1.122) 1.122 5.493 ( 0.000 0.000 1.122) 1.122 5.620 ( 0.000 0.000 -8.220) 8.220 5.620 ( 0.000 0.000 8.220) 8.220 5.767 ( 0.000 0.000 -2.823) 2.823 5.767 ( 0.000 0.000 2.823) 2.823 5.912 ( 0.000 0.000 -9.314) 9.314 5.912 ( 0.000 0.000 9.314) 9.314 5.984 ( 0.000 0.000 -4.621) 4.621 5.984 ( 0.000 0.000 4.621) 4.621 6.067 ( 0.000 0.000 -1.439) 1.439 6.067 ( 0.000 0.000 1.439) 1.439 6.118 ( 0.000 0.000 -0.667) 0.667 6.118 ( 0.000 0.000 0.667) 0.667 6.258 ( 0.000 0.000 -3.991) 3.991 6.258 ( 0.000 0.000 3.991) 3.991 6.429 ( 0.000 0.000 -0.447) 0.447 6.429 ( 0.000 0.000 0.447) 0.447 6.439 ( 0.000 0.000 -1.252) 1.252 6.439 ( 0.000 0.000 1.252) 1.252 6.785 ( 0.000 0.000 -5.807) 5.807 6.785 ( 0.000 0.000 5.807) 5.807 7.021 ( 0.000 0.000 -1.061) 1.061 7.021 ( 0.000 0.000 1.061) 1.061 7.177 ( 0.000 0.000 -1.163) 1.163 7.177 ( 0.000 0.000 1.128) 1.128 7.177 ( 0.000 0.000 -1.128) 1.128 7.177 ( 0.000 0.000 1.163) 1.163 7.256 ( 0.000 0.000 -0.873) 0.873 7.256 ( 0.000 0.000 0.873) 0.873 7.273 ( 0.000 0.000 -5.583) 5.583 7.273 ( 0.000 0.000 5.583) 5.583 7.428 ( 0.000 0.000 -3.201) 3.201 7.428 ( 0.000 0.000 3.201) 3.201 7.548 ( 0.000 0.000 -0.089) 0.089 7.548 ( 0.000 0.000 0.089) 0.089 7.909 ( 0.000 0.000 -5.805) 5.805 7.909 ( 0.000 0.000 5.805) 5.805 7.989 ( 0.000 0.000 -2.028) 2.028 7.989 ( 0.000 0.000 2.028) 2.028 8.700 ( 0.000 0.000 -7.661) 7.661 8.700 ( 0.000 0.000 7.661) 7.661 8.895 ( 0.000 0.000 -0.191) 0.191 8.895 ( 0.000 0.000 0.191) 0.191 9.259 ( 0.000 0.000 -1.348) 1.348 9.259 ( 0.000 0.000 1.348) 1.348 9.402 ( 0.000 0.000 -1.136) 1.136 9.402 ( 0.000 0.000 1.136) 1.136 9.476 ( 0.000 0.000 -3.099) 3.099 9.476 ( 0.000 0.000 3.099) 3.099 9.756 ( 0.000 0.000 -3.627) 3.627 9.756 ( 0.000 0.000 3.627) 3.627 ======================= Grid point 132 (44/63) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.962 ( 14.006 0.000 -13.289) 19.307 0.962 ( 14.006 0.000 13.289) 19.307 0.971 ( 4.663 0.000 -17.773) 18.375 0.971 ( 4.663 0.000 17.773) 18.375 1.547 ( -17.413 0.000 -4.890) 18.086 1.547 ( -17.413 0.000 4.890) 18.086 1.574 ( -11.891 0.000 -1.900) 12.041 1.574 ( -11.891 0.000 1.900) 12.041 1.751 ( 16.487 0.000 -19.538) 25.565 1.751 ( 16.487 0.000 19.538) 25.565 1.936 ( 5.669 0.000 -4.480) 7.225 1.936 ( 5.669 0.000 4.480) 7.225 1.944 ( 0.167 0.000 -0.603) 0.625 1.944 ( 0.167 0.000 0.603) 0.625 2.216 ( 7.966 0.000 -2.507) 8.351 2.216 ( 7.966 0.000 2.507) 8.351 2.225 ( 2.257 0.000 -0.062) 2.258 2.225 ( 2.257 0.000 0.062) 2.258 2.735 ( -12.710 0.000 -13.721) 18.703 2.735 ( -12.710 0.000 13.721) 18.703 2.971 ( -0.335 0.000 -12.992) 12.996 2.971 ( -0.335 0.000 12.992) 12.996 3.392 ( -7.696 0.000 -10.617) 13.113 3.392 ( -7.696 0.000 10.617) 13.113 3.903 ( 0.095 0.000 -0.356) 0.368 3.903 ( 0.095 0.000 0.356) 0.368 4.136 ( -0.162 0.000 -0.604) 0.625 4.136 ( -0.162 0.000 0.604) 0.625 4.213 ( 6.827 0.000 -2.653) 7.324 4.213 ( 6.827 0.000 2.653) 7.324 4.832 ( -1.809 0.000 -4.408) 4.765 4.832 ( -1.809 0.000 4.408) 4.765 5.474 ( -2.723 0.000 -1.800) 3.264 5.474 ( -2.723 0.000 1.800) 3.264 5.613 ( -1.986 0.000 -2.758) 3.398 5.613 ( -1.986 0.000 2.758) 3.398 5.790 ( 4.572 0.000 -3.074) 5.509 5.790 ( 4.572 0.000 3.074) 5.509 5.966 ( 1.757 0.000 -5.357) 5.638 5.966 ( 1.757 0.000 5.357) 5.638 5.975 ( -0.615 0.000 -2.879) 2.944 5.975 ( -0.615 0.000 2.879) 2.944 6.085 ( 1.325 0.000 -0.756) 1.525 6.085 ( 1.325 0.000 0.756) 1.525 6.129 ( 2.232 0.000 -3.978) 4.562 6.129 ( 2.232 0.000 3.978) 4.562 6.262 ( 0.413 0.000 -2.931) 2.960 6.262 ( 0.413 0.000 2.931) 2.960 6.381 ( -3.355 0.000 -1.661) 3.744 6.381 ( -3.355 0.000 1.661) 3.744 6.409 ( -1.662 0.000 -0.513) 1.739 6.409 ( -1.662 0.000 0.513) 1.739 6.857 ( 4.822 0.000 -3.927) 6.219 6.857 ( 4.822 0.000 3.927) 6.219 7.027 ( -0.687 0.000 -1.818) 1.944 7.027 ( -0.687 0.000 1.818) 1.944 7.139 ( -2.010 0.000 -5.529) 5.883 7.139 ( -2.010 0.000 5.529) 5.883 7.195 ( 1.668 0.000 -0.993) 1.941 7.195 ( 1.668 0.000 0.993) 1.941 7.240 ( -2.279 0.000 -9.107) 9.387 7.240 ( -2.279 0.000 9.107) 9.387 7.251 ( -0.545 0.000 -0.524) 0.756 7.251 ( -0.545 0.000 0.524) 0.756 7.423 ( -0.449 0.000 -2.841) 2.876 7.423 ( -0.449 0.000 2.841) 2.876 7.547 ( -0.111 0.000 -0.690) 0.699 7.547 ( -0.111 0.000 0.690) 0.699 7.903 ( -0.408 0.000 -5.886) 5.900 7.903 ( -0.408 0.000 5.886) 5.900 8.011 ( 0.999 0.000 -2.651) 2.833 8.011 ( 0.999 0.000 2.651) 2.833 8.695 ( -1.660 0.000 -5.584) 5.826 8.695 ( -1.660 0.000 5.584) 5.826 8.824 ( -2.779 0.000 -3.312) 4.323 8.824 ( -2.779 0.000 3.312) 4.323 9.276 ( 1.404 0.000 -0.772) 1.603 9.276 ( 1.404 0.000 0.772) 1.603 9.400 ( -2.112 0.000 -3.099) 3.750 9.400 ( -2.112 0.000 3.099) 3.750 9.499 ( 2.808 0.000 -1.204) 3.055 9.499 ( 2.808 0.000 1.204) 3.055 9.842 ( 5.952 0.000 -1.886) 6.244 9.842 ( 5.952 0.000 1.886) 6.244 ======================= Grid point 134 (45/63) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.166 ( 0.000 0.000 0.000) 0.000 1.166 ( -0.000 0.000 0.000) 0.000 1.218 ( -0.000 0.000 0.000) 0.000 1.218 ( 0.000 0.000 -0.000) 0.000 1.279 ( -0.000 0.000 -0.000) 0.000 1.279 ( 0.000 0.000 -0.000) 0.000 1.284 ( -0.000 0.000 0.000) 0.000 1.284 ( -0.000 0.000 0.000) 0.000 1.946 ( -0.000 0.000 0.000) 0.000 1.946 ( 0.000 0.000 0.000) 0.000 1.951 ( 0.000 0.000 -0.000) 0.000 1.951 ( 0.000 0.000 0.000) 0.000 2.043 ( 0.000 0.000 -0.000) 0.000 2.043 ( 0.000 0.000 0.000) 0.000 2.251 ( -0.000 0.000 0.000) 0.000 2.251 ( 0.000 0.000 0.000) 0.000 2.394 ( -0.000 0.000 -0.000) 0.000 2.394 ( -0.000 0.000 0.000) 0.000 2.446 ( 0.000 0.000 -0.000) 0.000 2.446 ( 0.000 0.000 0.000) 0.000 2.970 ( 0.000 0.000 0.000) 0.000 2.970 ( 0.000 0.000 0.000) 0.000 3.298 ( 0.000 0.000 0.000) 0.000 3.298 ( 0.000 0.000 0.000) 0.000 3.904 ( 0.000 0.000 0.000) 0.000 3.904 ( 0.000 0.000 0.000) 0.000 4.134 ( 0.000 0.000 0.000) 0.000 4.134 ( 0.000 0.000 0.000) 0.000 4.298 ( 0.000 0.000 0.000) 0.000 4.298 ( 0.000 0.000 0.000) 0.000 4.816 ( 0.000 0.000 0.000) 0.000 4.816 ( 0.000 0.000 0.000) 0.000 5.450 ( 0.000 0.000 0.000) 0.000 5.450 ( 0.000 0.000 0.000) 0.000 5.558 ( 0.000 0.000 0.000) 0.000 5.558 ( 0.000 0.000 0.000) 0.000 5.887 ( 0.000 0.000 0.000) 0.000 5.887 ( 0.000 0.000 0.000) 0.000 5.945 ( -0.000 0.000 0.000) 0.000 5.945 ( 0.000 0.000 0.000) 0.000 5.968 ( 0.000 0.000 -0.000) 0.000 5.968 ( 0.000 0.000 0.000) 0.000 6.101 ( 0.000 0.000 0.000) 0.000 6.101 ( 0.000 0.000 0.000) 0.000 6.175 ( 0.000 0.000 0.000) 0.000 6.175 ( 0.000 0.000 0.000) 0.000 6.269 ( 0.000 0.000 0.000) 0.000 6.269 ( 0.000 0.000 0.000) 0.000 6.347 ( 0.000 0.000 0.000) 0.000 6.347 ( 0.000 0.000 0.000) 0.000 6.387 ( 0.000 0.000 0.000) 0.000 6.387 ( -0.000 0.000 0.000) 0.000 6.920 ( 0.000 0.000 0.000) 0.000 6.920 ( -0.000 0.000 0.000) 0.000 6.987 ( 0.000 0.000 0.000) 0.000 6.987 ( 0.000 0.000 0.000) 0.000 7.142 ( 0.000 0.000 0.000) 0.000 7.142 ( 0.000 0.000 0.000) 0.000 7.207 ( 0.000 0.000 -0.000) 0.000 7.207 ( 0.000 0.000 0.000) 0.000 7.228 ( -0.000 0.000 0.000) 0.000 7.228 ( 0.000 0.000 0.000) 0.000 7.233 ( 0.000 0.000 0.000) 0.000 7.233 ( 0.000 0.000 0.000) 0.000 7.417 ( 0.000 0.000 -0.000) 0.000 7.417 ( 0.000 0.000 0.000) 0.000 7.546 ( 0.000 0.000 0.000) 0.000 7.546 ( 0.000 0.000 0.000) 0.000 7.899 ( 0.000 0.000 0.000) 0.000 7.899 ( 0.000 0.000 0.000) 0.000 8.016 ( 0.000 0.000 -0.000) 0.000 8.016 ( 0.000 0.000 0.000) 0.000 8.662 ( 0.000 0.000 0.000) 0.000 8.662 ( 0.000 0.000 0.000) 0.000 8.813 ( 0.000 0.000 0.000) 0.000 8.813 ( 0.000 0.000 0.000) 0.000 9.299 ( -0.000 0.000 -0.000) 0.000 9.299 ( 0.000 0.000 0.000) 0.000 9.365 ( 0.000 0.000 0.000) 0.000 9.365 ( 0.000 0.000 0.000) 0.000 9.532 ( 0.000 0.000 0.000) 0.000 9.532 ( 0.000 0.000 0.000) 0.000 9.909 ( 0.000 0.000 0.000) 0.000 9.909 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 140 (46/63) ======================= q-point: ( 0.00 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.091 ( 0.000 12.074 -17.773) 21.487 1.091 ( 0.000 12.074 17.773) 21.487 1.116 ( 0.000 19.966 -14.276) 24.545 1.116 ( 0.000 19.966 14.276) 24.545 1.606 ( 0.000 10.831 -14.678) 18.241 1.606 ( 0.000 10.831 14.678) 18.241 1.740 ( 0.000 2.794 -4.084) 4.948 1.740 ( 0.000 2.794 4.084) 4.948 1.876 ( 0.000 6.183 -0.227) 6.187 1.876 ( 0.000 6.183 0.227) 6.187 1.978 ( 0.000 9.439 -11.344) 14.757 1.978 ( 0.000 9.439 11.344) 14.757 2.059 ( 0.000 3.480 -6.833) 7.668 2.059 ( 0.000 3.480 6.833) 7.668 2.081 ( 0.000 9.227 -1.135) 9.297 2.081 ( 0.000 9.227 1.135) 9.297 2.328 ( 0.000 11.724 -1.356) 11.802 2.328 ( 0.000 11.724 1.356) 11.802 2.892 ( 0.000 0.987 -9.880) 9.929 2.892 ( 0.000 0.987 9.880) 9.929 2.958 ( 0.000 0.400 -4.202) 4.221 2.958 ( 0.000 0.400 4.202) 4.221 3.420 ( 0.000 -4.816 -10.561) 11.608 3.420 ( 0.000 -4.816 10.561) 11.608 4.054 ( 0.000 10.838 -0.683) 10.860 4.054 ( 0.000 10.838 0.683) 10.860 4.088 ( 0.000 1.192 -3.400) 3.603 4.088 ( 0.000 1.192 3.400) 3.603 4.344 ( 0.000 16.576 -0.770) 16.594 4.344 ( 0.000 16.576 0.770) 16.594 4.792 ( 0.000 -5.193 -3.826) 6.450 4.792 ( 0.000 -5.193 3.826) 6.450 5.483 ( 0.000 -0.966 -0.506) 1.090 5.483 ( 0.000 -0.966 0.506) 1.090 5.593 ( 0.000 -1.922 -5.763) 6.075 5.593 ( 0.000 -1.922 5.763) 6.075 5.677 ( 0.000 -6.754 -4.987) 8.396 5.677 ( 0.000 -6.754 4.987) 8.396 5.789 ( 0.000 -6.150 -5.984) 8.580 5.789 ( 0.000 -6.150 5.984) 8.580 5.990 ( 0.000 -6.285 -1.449) 6.450 5.990 ( 0.000 -6.285 1.449) 6.450 6.190 ( 0.000 13.957 -3.362) 14.356 6.190 ( 0.000 13.957 3.362) 14.356 6.243 ( 0.000 9.730 -1.403) 9.830 6.243 ( 0.000 9.730 1.403) 9.830 6.376 ( 0.000 2.100 -1.459) 2.557 6.376 ( 0.000 2.100 1.459) 2.557 6.440 ( 0.000 4.949 -3.940) 6.326 6.440 ( 0.000 4.949 3.940) 6.326 6.524 ( 0.000 8.187 -0.739) 8.221 6.524 ( 0.000 8.187 0.739) 8.221 6.809 ( 0.000 1.991 -4.639) 5.049 6.809 ( 0.000 1.991 4.639) 5.049 6.997 ( 0.000 -1.759 -1.076) 2.062 6.997 ( 0.000 -1.759 1.076) 2.062 7.085 ( 0.000 -5.365 -2.480) 5.910 7.085 ( 0.000 -5.365 2.480) 5.910 7.172 ( 0.000 -2.420 -4.183) 4.833 7.172 ( 0.000 -2.420 4.183) 4.833 7.294 ( 0.000 8.605 -2.302) 8.908 7.294 ( 0.000 8.605 2.302) 8.908 7.333 ( 0.000 6.786 -0.526) 6.806 7.333 ( 0.000 6.786 0.526) 6.806 7.556 ( 0.000 4.684 -2.744) 5.429 7.556 ( 0.000 4.684 2.744) 5.429 7.596 ( 0.000 5.061 -0.703) 5.109 7.596 ( 0.000 5.061 0.703) 5.109 7.915 ( 0.000 0.440 -5.919) 5.935 7.915 ( 0.000 0.440 5.919) 5.935 8.045 ( 0.000 4.521 -0.069) 4.521 8.045 ( 0.000 4.521 0.069) 4.521 8.681 ( 0.000 -1.619 -7.544) 7.715 8.681 ( 0.000 -1.619 7.544) 7.715 8.877 ( 0.000 -2.612 -1.418) 2.972 8.877 ( 0.000 -2.612 1.418) 2.972 9.230 ( 0.000 -3.631 -1.544) 3.946 9.230 ( 0.000 -3.631 1.544) 3.946 9.383 ( 0.000 -7.380 -3.209) 8.048 9.383 ( 0.000 -7.380 3.209) 8.048 9.477 ( 0.000 4.950 -5.541) 7.430 9.477 ( 0.000 4.950 5.541) 7.430 9.680 ( 0.000 -6.659 -3.009) 7.308 9.680 ( 0.000 -6.659 3.009) 7.308 ======================= Grid point 142 (47/63) ======================= q-point: ( 0.25 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.080 ( 2.352 10.363 -14.840) 18.252 1.080 ( 2.352 10.363 14.840) 18.252 1.225 ( 9.255 18.401 -11.834) 23.755 1.225 ( 9.255 18.401 11.834) 23.755 1.554 ( -13.613 4.860 -3.571) 14.889 1.554 ( -13.613 4.860 3.571) 14.889 1.712 ( -1.099 7.956 -6.714) 10.468 1.712 ( -1.099 7.956 6.714) 10.468 1.845 ( 0.331 9.320 -7.038) 11.684 1.845 ( 0.331 9.320 7.038) 11.684 1.964 ( 6.270 5.750 -5.793) 10.292 1.964 ( 6.270 5.750 5.793) 10.292 2.096 ( 3.513 11.217 -2.843) 12.093 2.096 ( 3.513 11.217 2.843) 12.093 2.216 ( 6.313 2.469 -2.347) 7.173 2.216 ( 6.313 2.469 2.347) 7.173 2.356 ( 2.648 10.548 -1.700) 11.007 2.356 ( 2.648 10.548 1.700) 11.007 2.744 ( -12.232 1.312 -13.533) 18.289 2.744 ( -12.232 1.312 13.533) 18.289 2.983 ( 0.698 1.792 -11.824) 11.979 2.983 ( 0.698 1.792 11.824) 11.979 3.361 ( -4.729 -2.030 -9.463) 10.771 3.361 ( -4.729 -2.030 9.463) 10.771 4.044 ( -0.759 12.021 -0.373) 12.051 4.044 ( -0.759 12.021 0.373) 12.051 4.090 ( 0.100 -1.546 -1.551) 2.192 4.090 ( 0.100 -1.546 1.551) 2.192 4.390 ( 3.811 14.565 -1.535) 15.133 4.390 ( 3.811 14.565 1.535) 15.133 4.795 ( 0.570 -2.615 -2.979) 4.005 4.795 ( 0.570 -2.615 2.979) 4.005 5.460 ( -3.168 -0.864 -2.046) 3.869 5.460 ( -3.168 -0.864 2.046) 3.869 5.572 ( -2.445 -3.153 -0.872) 4.084 5.572 ( -2.445 -3.153 0.872) 4.084 5.710 ( 5.594 -6.278 -4.228) 9.412 5.710 ( 5.594 -6.278 4.228) 9.412 5.859 ( 4.308 -6.811 -3.574) 8.816 5.859 ( 4.308 -6.811 3.574) 8.816 5.965 ( -2.092 -6.043 -0.629) 6.426 5.965 ( -2.092 -6.043 0.629) 6.426 6.172 ( -0.828 13.151 -1.743) 13.292 6.172 ( -0.828 13.151 1.743) 13.292 6.294 ( 3.438 9.546 -1.922) 10.326 6.294 ( 3.438 9.546 1.922) 10.326 6.373 ( -0.194 1.473 -0.423) 1.544 6.373 ( -0.194 1.473 0.423) 1.544 6.420 ( -1.268 9.993 -5.195) 11.334 6.420 ( -1.268 9.993 5.195) 11.334 6.507 ( -1.384 8.311 -0.916) 8.476 6.507 ( -1.384 8.311 0.916) 8.476 6.845 ( 2.666 -0.677 -4.104) 4.940 6.845 ( 2.666 -0.677 4.104) 4.940 6.992 ( -1.894 -3.177 -0.732) 3.770 6.992 ( -1.894 -3.177 0.732) 3.770 7.072 ( 0.750 -2.636 -3.444) 4.401 7.072 ( 0.750 -2.636 3.444) 4.401 7.174 ( -0.182 -1.820 -4.044) 4.439 7.174 ( -0.182 -1.820 4.044) 4.439 7.318 ( 1.123 8.325 -1.640) 8.559 7.318 ( 1.123 8.325 1.640) 8.559 7.321 ( -0.389 6.186 -0.590) 6.226 7.321 ( -0.389 6.186 0.590) 6.226 7.526 ( -2.092 5.525 -2.861) 6.564 7.526 ( -2.092 5.525 2.861) 6.564 7.577 ( -1.416 3.434 -0.595) 3.761 7.577 ( -1.416 3.434 0.595) 3.761 7.916 ( 0.177 0.874 -6.007) 6.072 7.916 ( 0.177 0.874 6.007) 6.072 8.048 ( -0.179 3.298 -3.895) 5.107 8.048 ( -0.179 3.298 3.895) 5.107 8.692 ( 0.259 -0.449 -6.655) 6.675 8.692 ( 0.259 -0.449 6.655) 6.675 8.815 ( -3.626 -1.395 -2.656) 4.706 8.815 ( -3.626 -1.395 2.656) 4.706 9.242 ( 0.921 -3.610 -0.717) 3.794 9.242 ( 0.921 -3.610 0.717) 3.794 9.338 ( -2.622 -6.126 -2.491) 7.114 9.338 ( -2.622 -6.126 2.491) 7.114 9.515 ( 2.101 1.636 -2.357) 3.557 9.515 ( 2.101 1.636 2.357) 3.557 9.742 ( 4.303 -8.853 -1.522) 9.960 9.742 ( 4.303 -8.853 1.522) 9.960 ======================= Grid point 144 (48/63) ======================= q-point: (-0.50 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.200 ( 0.000 5.002 0.000) 5.002 1.200 ( -0.000 5.002 0.000) 5.002 1.259 ( 0.000 8.438 0.000) 8.438 1.259 ( 0.000 8.438 0.000) 8.438 1.493 ( -0.000 13.717 -0.000) 13.717 1.493 ( 0.000 13.717 -0.000) 13.717 1.523 ( -0.000 17.624 0.000) 17.624 1.523 ( 0.000 17.624 0.000) 17.624 1.902 ( -0.000 0.955 0.000) 0.955 1.902 ( 0.000 0.955 0.000) 0.955 2.076 ( 0.000 4.508 0.000) 4.508 2.076 ( 0.000 4.508 0.000) 4.508 2.140 ( -0.000 12.275 0.000) 12.275 2.140 ( 0.000 12.275 0.000) 12.275 2.318 ( 0.000 4.921 -0.000) 4.921 2.318 ( -0.000 4.921 0.000) 4.921 2.447 ( -0.000 5.910 -0.000) 5.910 2.447 ( 0.000 5.910 -0.000) 5.910 2.486 ( -0.000 4.938 0.000) 4.938 2.486 ( 0.000 4.938 0.000) 4.938 2.990 ( 0.000 2.385 0.000) 2.385 2.990 ( 0.000 2.385 0.000) 2.385 3.301 ( 0.000 0.485 0.000) 0.485 3.301 ( 0.000 0.485 0.000) 0.485 4.035 ( 0.000 12.084 0.000) 12.084 4.035 ( 0.000 12.084 0.000) 12.084 4.091 ( 0.000 -2.867 0.000) 2.867 4.091 ( 0.000 -2.867 0.000) 2.867 4.441 ( 0.000 12.701 0.000) 12.701 4.441 ( 0.000 12.701 0.000) 12.701 4.804 ( 0.000 -0.864 0.000) 0.864 4.804 ( 0.000 -0.864 0.000) 0.864 5.426 ( 0.000 -1.102 0.000) 1.102 5.426 ( 0.000 -1.102 0.000) 1.102 5.524 ( 0.000 -2.919 0.000) 2.919 5.524 ( 0.000 -2.919 0.000) 2.919 5.815 ( 0.000 -6.561 0.000) 6.561 5.815 ( 0.000 -6.561 0.000) 6.561 5.879 ( -0.000 -6.202 0.000) 6.202 5.879 ( 0.000 -6.202 0.000) 6.202 5.946 ( 0.000 -6.615 0.000) 6.615 5.946 ( 0.000 -6.615 0.000) 6.615 6.164 ( 0.000 13.021 0.000) 13.021 6.164 ( 0.000 13.021 0.000) 13.021 6.329 ( 0.000 4.115 0.000) 4.115 6.329 ( 0.000 4.115 0.000) 4.115 6.385 ( -0.000 6.691 0.000) 6.691 6.385 ( 0.000 6.691 0.000) 6.691 6.400 ( -0.000 12.885 -0.000) 12.885 6.400 ( 0.000 12.885 -0.000) 12.885 6.489 ( 0.000 8.058 0.000) 8.058 6.489 ( 0.000 8.058 0.000) 8.058 6.882 ( -0.000 -2.728 0.000) 2.728 6.882 ( 0.000 -2.728 0.000) 2.728 6.949 ( 0.000 -2.705 0.000) 2.705 6.949 ( 0.000 -2.705 0.000) 2.705 7.106 ( 0.000 -0.891 0.000) 0.891 7.106 ( 0.000 -0.891 0.000) 0.891 7.160 ( 0.000 -2.356 -0.000) 2.356 7.160 ( 0.000 -2.356 0.000) 2.356 7.306 ( 0.000 6.010 0.000) 6.010 7.306 ( 0.000 6.010 0.000) 6.010 7.340 ( 0.000 8.086 0.000) 8.086 7.340 ( 0.000 8.086 0.000) 8.086 7.505 ( 0.000 6.966 0.000) 6.966 7.505 ( 0.000 6.966 0.000) 6.966 7.557 ( -0.000 0.983 0.000) 0.983 7.557 ( -0.000 0.983 0.000) 0.983 7.920 ( 0.000 1.700 0.000) 1.700 7.920 ( 0.000 1.700 0.000) 1.700 8.040 ( -0.000 2.192 -0.000) 2.192 8.040 ( 0.000 2.192 0.000) 2.192 8.683 ( 0.000 2.021 0.000) 2.021 8.683 ( 0.000 2.021 0.000) 2.021 8.788 ( 0.000 -2.654 0.000) 2.654 8.788 ( 0.000 -2.654 0.000) 2.654 9.255 ( 0.000 -4.031 0.000) 4.031 9.255 ( 0.000 -4.031 0.000) 4.031 9.308 ( 0.000 -5.535 0.000) 5.535 9.308 ( 0.000 -5.535 0.000) 5.535 9.537 ( 0.000 0.360 -0.000) 0.360 9.537 ( 0.000 0.360 0.000) 0.360 9.791 ( 0.000 -10.597 0.000) 10.597 9.791 ( 0.000 -10.597 0.000) 10.597 ======================= Grid point 150 (49/63) ======================= q-point: ( 0.00 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.372 ( 0.000 12.589 -0.221) 12.591 1.372 ( 0.000 12.589 0.221) 12.591 1.416 ( 0.000 12.981 -5.593) 14.134 1.416 ( 0.000 12.981 5.593) 14.134 1.791 ( 0.000 3.681 -3.445) 5.042 1.791 ( 0.000 3.681 3.445) 5.042 1.905 ( 0.000 9.702 -1.376) 9.799 1.905 ( 0.000 9.702 1.376) 9.799 2.038 ( 0.000 11.941 -0.054) 11.941 2.038 ( 0.000 11.941 0.054) 11.941 2.140 ( 0.000 8.460 -5.383) 10.028 2.140 ( 0.000 8.460 5.383) 10.028 2.275 ( 0.000 13.549 -2.948) 13.866 2.275 ( 0.000 13.549 2.948) 13.866 2.342 ( 0.000 16.327 -3.826) 16.769 2.342 ( 0.000 16.327 3.826) 16.769 2.610 ( 0.000 15.041 -1.906) 15.161 2.610 ( 0.000 15.041 1.906) 15.161 2.868 ( 0.000 -1.809 -15.202) 15.310 2.868 ( 0.000 -1.809 15.202) 15.310 3.085 ( 0.000 11.223 -9.703) 14.835 3.085 ( 0.000 11.223 9.703) 14.835 3.354 ( 0.000 -1.175 -8.893) 8.970 3.354 ( 0.000 -1.175 8.893) 8.970 4.054 ( 0.000 -1.565 -1.306) 2.039 4.054 ( 0.000 -1.565 1.306) 2.039 4.384 ( 0.000 15.148 -6.470) 16.472 4.384 ( 0.000 15.148 6.470) 16.472 4.686 ( 0.000 7.865 -0.515) 7.881 4.686 ( 0.000 7.865 0.515) 7.881 4.812 ( 0.000 18.019 -0.396) 18.024 4.812 ( 0.000 18.019 0.396) 18.024 5.450 ( 0.000 -2.595 -0.903) 2.748 5.450 ( 0.000 -2.595 0.903) 2.748 5.547 ( 0.000 -3.505 -4.405) 5.630 5.547 ( 0.000 -3.505 4.405) 5.630 5.558 ( 0.000 -4.134 -0.686) 4.191 5.558 ( 0.000 -4.134 0.686) 4.191 5.662 ( 0.000 -6.742 -7.278) 9.920 5.662 ( 0.000 -6.742 7.278) 9.920 5.851 ( 0.000 -5.977 -0.051) 5.978 5.851 ( 0.000 -5.977 0.051) 5.978 6.277 ( 0.000 -2.225 -0.076) 2.227 6.277 ( 0.000 -2.225 0.076) 2.227 6.357 ( 0.000 0.977 -1.832) 2.077 6.357 ( 0.000 0.977 1.832) 2.077 6.551 ( 0.000 9.058 -3.299) 9.640 6.551 ( 0.000 9.058 3.299) 9.640 6.616 ( 0.000 12.811 -0.641) 12.827 6.616 ( 0.000 12.811 0.641) 12.827 6.673 ( 0.000 4.133 -2.566) 4.865 6.673 ( 0.000 4.133 2.566) 4.865 6.858 ( 0.000 3.071 -1.809) 3.564 6.858 ( 0.000 3.071 1.809) 3.564 6.976 ( 0.000 0.907 -3.394) 3.513 6.976 ( 0.000 0.907 3.394) 3.513 7.061 ( 0.000 2.942 -1.599) 3.349 7.061 ( 0.000 2.942 1.599) 3.349 7.141 ( 0.000 -0.735 -2.541) 2.646 7.141 ( 0.000 -0.735 2.541) 2.646 7.487 ( 0.000 7.280 -1.526) 7.438 7.487 ( 0.000 7.280 1.526) 7.438 7.516 ( 0.000 11.713 -1.198) 11.774 7.516 ( 0.000 11.713 1.198) 11.774 7.624 ( 0.000 3.387 -2.269) 4.077 7.624 ( 0.000 3.387 2.269) 4.077 7.729 ( 0.000 7.673 -1.015) 7.739 7.729 ( 0.000 7.673 1.015) 7.739 7.921 ( 0.000 0.196 -5.951) 5.955 7.921 ( 0.000 0.196 5.951) 5.955 8.148 ( 0.000 5.451 -0.824) 5.513 8.148 ( 0.000 5.451 0.824) 5.513 8.651 ( 0.000 -0.710 -5.790) 5.834 8.651 ( 0.000 -0.710 5.790) 5.834 8.779 ( 0.000 -6.789 -1.126) 6.882 8.779 ( 0.000 -6.789 1.126) 6.882 9.111 ( 0.000 -7.857 -1.567) 8.011 9.111 ( 0.000 -7.857 1.567) 8.011 9.182 ( 0.000 -11.034 -4.498) 11.915 9.182 ( 0.000 -11.034 4.498) 11.915 9.462 ( 0.000 -8.511 -1.708) 8.681 9.462 ( 0.000 -8.511 1.708) 8.681 9.616 ( 0.000 2.011 -10.402) 10.595 9.616 ( 0.000 2.011 10.402) 10.595 ======================= Grid point 152 (50/63) ======================= q-point: ( 0.25 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.334 ( -0.084 13.005 -9.026) 15.831 1.334 ( -0.084 13.005 9.026) 15.831 1.524 ( 6.097 11.497 -11.319) 17.248 1.524 ( 6.097 11.497 11.319) 17.248 1.692 ( -7.023 7.978 -4.927) 11.715 1.692 ( -7.023 7.978 4.927) 11.715 1.885 ( -1.164 6.506 -4.498) 7.994 1.885 ( -1.164 6.506 4.498) 7.994 2.020 ( -3.504 9.603 -2.122) 10.441 2.020 ( -3.504 9.603 2.122) 10.441 2.211 ( 3.932 8.150 -5.081) 10.378 2.211 ( 3.932 8.150 5.081) 10.378 2.281 ( 5.606 16.115 -5.845) 18.036 2.281 ( 5.606 16.115 5.845) 18.036 2.419 ( 3.893 13.877 -5.415) 15.397 2.419 ( 3.893 13.877 5.415) 15.397 2.608 ( -0.017 13.478 -1.498) 13.561 2.608 ( -0.017 13.478 1.498) 13.561 2.794 ( -6.871 3.078 -11.861) 14.049 2.794 ( -6.871 3.078 11.861) 14.049 3.086 ( 0.222 9.258 -7.707) 12.048 3.086 ( 0.222 9.258 7.707) 12.048 3.342 ( -1.005 0.665 -7.027) 7.129 3.342 ( -1.005 0.665 7.027) 7.129 4.043 ( -0.782 -2.125 -0.902) 2.437 4.043 ( -0.782 -2.125 0.902) 2.437 4.356 ( -2.075 14.340 -4.415) 15.147 4.356 ( -2.075 14.340 4.415) 15.147 4.727 ( 3.647 11.722 -1.890) 12.421 4.727 ( 3.647 11.722 1.890) 12.421 4.825 ( 0.659 14.342 -2.078) 14.507 4.825 ( 0.659 14.342 2.078) 14.507 5.445 ( -1.873 -1.052 -2.368) 3.197 5.445 ( -1.873 -1.052 2.368) 3.197 5.503 ( -3.313 -3.538 -2.709) 5.552 5.503 ( -3.313 -3.538 2.709) 5.552 5.576 ( 3.948 -6.774 -4.470) 9.025 5.576 ( 3.948 -6.774 4.470) 9.025 5.712 ( 2.404 -7.931 -4.254) 9.316 5.712 ( 2.404 -7.931 4.254) 9.316 5.845 ( -0.275 -4.641 -0.918) 4.739 5.845 ( -0.275 -4.641 0.918) 4.739 6.259 ( -1.044 -1.715 -1.042) 2.262 6.259 ( -1.044 -1.715 1.042) 2.262 6.398 ( 2.770 1.748 -1.673) 3.678 6.398 ( 2.770 1.748 1.673) 3.678 6.561 ( 0.786 5.967 -2.759) 6.621 6.561 ( 0.786 5.967 2.759) 6.621 6.628 ( 0.906 13.218 -2.444) 13.472 6.628 ( 0.906 13.218 2.444) 13.472 6.675 ( 0.261 6.669 -1.833) 6.921 6.675 ( 0.261 6.669 1.833) 6.921 6.865 ( 0.519 3.206 -1.856) 3.740 6.865 ( 0.519 3.206 1.856) 3.740 6.948 ( -2.163 0.115 -3.094) 3.777 6.948 ( -2.163 0.115 3.094) 3.777 7.078 ( 1.760 2.682 -2.359) 3.982 7.078 ( 1.760 2.682 2.359) 3.982 7.151 ( 0.254 -0.139 -3.265) 3.278 7.151 ( 0.254 -0.139 3.265) 3.278 7.465 ( -1.813 6.899 -1.634) 7.318 7.465 ( -1.813 6.899 1.634) 7.318 7.532 ( 1.211 11.163 -1.342) 11.309 7.532 ( 1.211 11.163 1.342) 11.309 7.595 ( -1.794 3.343 -2.647) 4.626 7.595 ( -1.794 3.343 2.647) 4.626 7.709 ( -2.075 8.578 -3.545) 9.511 7.709 ( -2.075 8.578 3.545) 9.511 7.928 ( 1.025 0.305 -5.235) 5.343 7.928 ( 1.025 0.305 5.235) 5.343 8.129 ( -1.878 4.447 -3.210) 5.797 8.129 ( -1.878 4.447 3.210) 5.797 8.673 ( 1.853 -1.522 -5.170) 5.699 8.673 ( 1.853 -1.522 5.170) 5.699 8.755 ( -1.863 -4.198 -1.594) 4.862 8.755 ( -1.863 -4.198 1.594) 4.862 9.127 ( 1.357 -7.709 -1.047) 7.897 9.127 ( 1.357 -7.709 1.047) 7.897 9.177 ( -0.580 -8.529 -3.039) 9.073 9.177 ( -0.580 -8.529 3.039) 9.073 9.484 ( 2.056 -8.734 -1.848) 9.161 9.484 ( 2.056 -8.734 1.848) 9.161 9.590 ( -2.326 -1.580 -8.198) 8.666 9.590 ( -2.326 -1.580 8.198) 8.666 ======================= Grid point 154 (51/63) ======================= q-point: (-0.50 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.358 ( 0.000 9.701 0.000) 9.701 1.358 ( 0.000 9.701 0.000) 9.701 1.523 ( 0.000 15.335 0.000) 15.335 1.523 ( 0.000 15.335 0.000) 15.335 1.710 ( -0.000 7.117 0.000) 7.117 1.710 ( 0.000 7.117 0.000) 7.117 1.808 ( -0.000 9.008 0.000) 9.008 1.808 ( 0.000 9.008 0.000) 9.008 1.988 ( -0.000 6.956 0.000) 6.956 1.988 ( 0.000 6.956 0.000) 6.956 2.254 ( 0.000 10.090 0.000) 10.090 2.254 ( 0.000 10.090 0.000) 10.090 2.408 ( -0.000 14.074 0.000) 14.074 2.408 ( 0.000 14.074 0.000) 14.074 2.433 ( -0.000 8.800 0.000) 8.800 2.433 ( 0.000 8.800 -0.000) 8.800 2.641 ( 0.000 11.798 -0.000) 11.798 2.641 ( 0.000 11.798 -0.000) 11.798 2.657 ( 0.000 10.496 0.000) 10.496 2.657 ( -0.000 10.496 0.000) 10.496 3.090 ( 0.000 7.920 -0.000) 7.920 3.090 ( 0.000 7.920 0.000) 7.920 3.329 ( 0.000 2.575 0.000) 2.575 3.329 ( 0.000 2.575 0.000) 2.575 4.034 ( 0.000 -2.744 0.000) 2.744 4.034 ( 0.000 -2.744 0.000) 2.744 4.331 ( 0.000 14.004 0.000) 14.004 4.331 ( 0.000 14.004 0.000) 14.004 4.790 ( -0.000 21.184 0.000) 21.184 4.790 ( 0.000 21.184 0.000) 21.184 4.817 ( 0.000 4.359 -0.000) 4.359 4.817 ( -0.000 4.359 0.000) 4.359 5.423 ( 0.000 0.494 0.000) 0.494 5.423 ( 0.000 0.494 0.000) 0.494 5.456 ( -0.000 -3.578 0.000) 3.578 5.456 ( 0.000 -3.578 0.000) 3.578 5.641 ( 0.000 -9.980 0.000) 9.980 5.641 ( 0.000 -9.980 0.000) 9.980 5.725 ( 0.000 -8.219 0.000) 8.219 5.725 ( 0.000 -8.219 0.000) 8.219 5.846 ( 0.000 -3.401 0.000) 3.401 5.846 ( 0.000 -3.401 0.000) 3.401 6.248 ( 0.000 -1.424 0.000) 1.424 6.248 ( 0.000 -1.424 0.000) 1.424 6.430 ( 0.000 3.260 0.000) 3.260 6.430 ( 0.000 3.260 0.000) 3.260 6.570 ( 0.000 1.984 0.000) 1.984 6.570 ( 0.000 1.984 0.000) 1.984 6.639 ( -0.000 12.572 0.000) 12.572 6.639 ( 0.000 12.572 0.000) 12.572 6.681 ( 0.000 10.969 -0.000) 10.969 6.681 ( 0.000 10.969 0.000) 10.969 6.872 ( 0.000 3.276 -0.000) 3.276 6.872 ( 0.000 3.276 0.000) 3.276 6.919 ( 0.000 -0.279 -0.000) 0.279 6.919 ( 0.000 -0.279 0.000) 0.279 7.127 ( -0.000 -0.281 -0.000) 0.281 7.127 ( -0.000 -0.281 0.000) 0.281 7.127 ( 0.000 2.656 -0.000) 2.656 7.127 ( 0.000 2.656 0.000) 2.656 7.440 ( 0.000 6.202 0.000) 6.202 7.440 ( 0.000 6.202 0.000) 6.202 7.542 ( 0.000 10.490 0.000) 10.490 7.542 ( 0.000 10.490 0.000) 10.490 7.587 ( 0.000 3.010 0.000) 3.010 7.587 ( 0.000 3.010 0.000) 3.010 7.674 ( -0.000 9.746 0.000) 9.746 7.674 ( -0.000 9.746 0.000) 9.746 7.949 ( -0.000 0.781 0.000) 0.781 7.949 ( 0.000 0.781 0.000) 0.781 8.098 ( 0.000 3.496 -0.000) 3.496 8.098 ( 0.000 3.496 0.000) 3.496 8.704 ( 0.000 -5.133 0.000) 5.133 8.704 ( -0.000 -5.133 0.000) 5.133 8.725 ( 0.000 1.026 -0.000) 1.026 8.725 ( 0.000 1.026 0.000) 1.026 9.150 ( -0.000 -9.575 0.000) 9.575 9.150 ( 0.000 -9.575 0.000) 9.575 9.163 ( 0.000 -4.001 0.000) 4.001 9.163 ( 0.000 -4.001 0.000) 4.001 9.534 ( 0.000 -0.934 -0.000) 0.934 9.534 ( 0.000 -0.934 0.000) 0.934 9.536 ( -0.000 -13.085 -0.000) 13.085 9.536 ( 0.000 -13.085 0.000) 13.085 ======================= Grid point 160 (52/63) ======================= q-point: ( 0.00 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.569 ( 0.000 8.006 -10.533) 13.230 1.569 ( 0.000 8.006 10.533) 13.230 1.680 ( 0.000 11.155 -2.313) 11.393 1.680 ( 0.000 11.155 2.313) 11.393 1.874 ( 0.000 5.092 -0.463) 5.113 1.874 ( 0.000 5.092 0.463) 5.113 2.093 ( 0.000 9.213 -3.328) 9.796 2.093 ( 0.000 9.213 3.328) 9.796 2.224 ( 0.000 8.631 -1.814) 8.820 2.224 ( 0.000 8.631 1.814) 8.820 2.309 ( 0.000 5.756 -2.887) 6.439 2.309 ( 0.000 5.756 2.887) 6.439 2.501 ( 0.000 7.389 -4.570) 8.688 2.501 ( 0.000 7.389 4.570) 8.688 2.716 ( 0.000 18.450 -0.601) 18.460 2.716 ( 0.000 18.450 0.601) 18.460 2.870 ( 0.000 4.123 -7.319) 8.401 2.870 ( 0.000 4.123 7.319) 8.401 2.914 ( 0.000 13.285 -0.668) 13.302 2.914 ( 0.000 13.285 0.668) 13.302 3.343 ( 0.000 11.340 -7.686) 13.699 3.343 ( 0.000 11.340 7.686) 13.699 3.393 ( 0.000 6.642 -3.170) 7.359 3.393 ( 0.000 6.642 3.170) 7.359 4.008 ( 0.000 -3.123 -0.143) 3.126 4.008 ( 0.000 -3.123 0.143) 3.126 4.471 ( 0.000 -3.422 -3.954) 5.230 4.471 ( 0.000 -3.422 3.954) 5.230 5.009 ( 0.000 21.124 -1.591) 21.184 5.009 ( 0.000 21.124 1.591) 21.184 5.263 ( 0.000 18.602 -1.071) 18.633 5.263 ( 0.000 18.602 1.071) 18.633 5.353 ( 0.000 -7.182 -0.745) 7.221 5.353 ( 0.000 -7.182 0.745) 7.221 5.454 ( 0.000 -1.693 -1.887) 2.535 5.454 ( 0.000 -1.693 1.887) 2.535 5.500 ( 0.000 -3.505 -3.488) 4.945 5.500 ( 0.000 -3.505 3.488) 4.945 5.566 ( 0.000 1.388 -1.370) 1.950 5.566 ( 0.000 1.388 1.370) 1.950 5.791 ( 0.000 -0.049 -1.481) 1.481 5.791 ( 0.000 -0.049 1.481) 1.481 6.200 ( 0.000 -3.970 -0.512) 4.003 6.200 ( 0.000 -3.970 0.512) 4.003 6.387 ( 0.000 1.238 -4.883) 5.038 6.387 ( 0.000 1.238 4.883) 5.038 6.590 ( 0.000 -2.199 -4.243) 4.779 6.590 ( 0.000 -2.199 4.243) 4.779 6.740 ( 0.000 3.822 -0.188) 3.826 6.740 ( 0.000 3.822 0.188) 3.826 6.853 ( 0.000 5.259 -3.912) 6.555 6.853 ( 0.000 5.259 3.912) 6.555 6.880 ( 0.000 3.161 -0.600) 3.218 6.880 ( 0.000 3.161 0.600) 3.218 7.031 ( 0.000 1.709 -4.249) 4.579 7.031 ( 0.000 1.709 4.249) 4.579 7.149 ( 0.000 2.596 -1.685) 3.095 7.149 ( 0.000 2.596 1.685) 3.095 7.183 ( 0.000 7.065 -4.355) 8.299 7.183 ( 0.000 7.065 4.355) 8.299 7.586 ( 0.000 2.066 -3.791) 4.318 7.586 ( 0.000 2.066 3.791) 4.318 7.645 ( 0.000 3.037 -0.184) 3.042 7.645 ( 0.000 3.037 0.184) 3.042 7.788 ( 0.000 7.646 -1.330) 7.760 7.788 ( 0.000 7.646 1.330) 7.760 7.856 ( 0.000 5.321 -1.372) 5.495 7.856 ( 0.000 5.321 1.372) 5.495 7.949 ( 0.000 3.100 -3.746) 4.862 7.949 ( 0.000 3.100 3.746) 4.862 8.246 ( 0.000 3.323 -2.629) 4.237 8.246 ( 0.000 3.323 2.629) 4.237 8.621 ( 0.000 -8.124 -0.595) 8.145 8.621 ( 0.000 -8.124 0.595) 8.145 8.678 ( 0.000 3.383 -1.915) 3.887 8.678 ( 0.000 3.383 1.915) 3.887 8.923 ( 0.000 -9.852 -2.118) 10.077 8.923 ( 0.000 -9.852 2.118) 10.077 8.982 ( 0.000 -7.828 -3.729) 8.671 8.982 ( 0.000 -7.828 3.729) 8.671 9.293 ( 0.000 -6.745 -0.996) 6.818 9.293 ( 0.000 -6.745 0.996) 6.818 9.625 ( 0.000 -1.646 -11.017) 11.140 9.625 ( 0.000 -1.646 11.017) 11.140 ======================= Grid point 162 (53/63) ======================= q-point: ( 0.25 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.564 ( -0.250 9.346 -6.313) 11.281 1.564 ( -0.250 9.346 6.313) 11.281 1.717 ( 2.920 7.601 -3.953) 9.052 1.717 ( 2.920 7.601 3.953) 9.052 1.865 ( -0.344 8.160 -2.892) 8.664 1.865 ( -0.344 8.160 2.892) 8.664 2.029 ( -4.723 8.332 -5.019) 10.813 2.029 ( -4.723 8.332 5.019) 10.813 2.191 ( -3.445 7.959 -2.124) 8.929 2.191 ( -3.445 7.959 2.124) 8.929 2.337 ( 3.394 5.646 -3.263) 7.351 2.337 ( 3.394 5.646 3.263) 7.351 2.593 ( 6.298 9.225 -2.535) 11.453 2.593 ( 6.298 9.225 2.535) 11.453 2.717 ( 0.084 16.378 -1.281) 16.428 2.717 ( 0.084 16.378 1.281) 16.428 2.850 ( -1.384 5.740 -6.159) 8.533 2.850 ( -1.384 5.740 6.159) 8.533 2.903 ( -1.183 12.305 -2.550) 12.622 2.903 ( -1.183 12.305 2.550) 12.622 3.329 ( -1.274 12.688 -6.413) 14.273 3.329 ( -1.274 12.688 6.413) 14.273 3.403 ( 0.788 5.823 -2.770) 6.496 3.403 ( 0.788 5.823 2.770) 6.496 3.993 ( -1.171 -2.912 -0.243) 3.148 3.993 ( -1.171 -2.912 0.243) 3.148 4.464 ( -0.520 -2.250 -2.906) 3.712 4.464 ( -0.520 -2.250 2.906) 3.712 5.038 ( 2.414 19.509 -2.468) 19.812 5.038 ( 2.414 19.509 2.468) 19.812 5.259 ( -0.225 17.787 -0.884) 17.810 5.259 ( -0.225 17.787 0.884) 17.810 5.374 ( 1.272 -6.419 -0.459) 6.560 5.374 ( 1.272 -6.419 0.459) 6.560 5.421 ( -2.402 -0.174 -2.176) 3.245 5.421 ( -2.402 -0.174 2.176) 3.245 5.484 ( -0.903 -1.558 -2.054) 2.732 5.484 ( -0.903 -1.558 2.054) 2.732 5.576 ( 0.356 -3.160 -2.000) 3.757 5.576 ( 0.356 -3.160 2.000) 3.757 5.802 ( 0.951 0.454 -1.086) 1.513 5.802 ( 0.951 0.454 1.086) 1.513 6.197 ( -0.188 -3.503 -0.493) 3.542 6.197 ( -0.188 -3.503 0.493) 3.542 6.417 ( 2.478 0.389 -4.444) 5.103 6.417 ( 2.478 0.389 4.444) 5.103 6.575 ( -1.319 -2.124 -4.158) 4.852 6.575 ( -1.319 -2.124 4.158) 4.852 6.761 ( 1.739 3.663 -1.336) 4.269 6.761 ( 1.739 3.663 1.336) 4.269 6.867 ( 1.123 6.330 -2.506) 6.900 6.867 ( 1.123 6.330 2.506) 6.900 6.896 ( 1.328 2.592 -1.424) 3.242 6.896 ( 1.328 2.592 1.424) 3.242 7.000 ( -2.278 2.102 -4.322) 5.319 7.000 ( -2.278 2.102 4.322) 5.319 7.163 ( 0.648 3.472 -3.318) 4.846 7.163 ( 0.648 3.472 3.318) 4.846 7.185 ( 0.164 4.754 -3.267) 5.771 7.185 ( 0.164 4.754 3.267) 5.771 7.560 ( -2.360 2.097 -3.155) 4.463 7.560 ( -2.360 2.097 3.155) 4.463 7.626 ( -1.040 2.354 -2.069) 3.302 7.626 ( -1.040 2.354 2.069) 3.302 7.794 ( 0.324 10.060 -0.695) 10.089 7.794 ( 0.324 10.060 0.695) 10.089 7.874 ( 0.974 6.366 -2.672) 6.972 7.874 ( 0.974 6.366 2.672) 6.972 7.942 ( -0.050 1.940 -3.598) 4.088 7.942 ( -0.050 1.940 3.598) 4.088 8.207 ( -3.174 2.217 -1.645) 4.206 8.207 ( -3.174 2.217 1.645) 4.206 8.632 ( -0.367 -2.974 -2.651) 4.001 8.632 ( -0.367 -2.974 2.651) 4.001 8.668 ( 0.732 -3.148 -4.009) 5.149 8.668 ( 0.732 -3.148 4.009) 5.149 8.939 ( 0.237 -9.815 -0.322) 9.823 8.939 ( 0.237 -9.815 0.322) 9.823 9.040 ( 5.611 -4.683 -3.999) 8.331 9.040 ( 5.611 -4.683 3.999) 8.331 9.298 ( 0.481 -7.211 -0.563) 7.249 9.298 ( 0.481 -7.211 0.563) 7.249 9.570 ( -4.899 -2.019 -8.668) 10.159 9.570 ( -4.899 -2.019 8.668) 10.159 ======================= Grid point 164 (54/63) ======================= q-point: (-0.50 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.562 ( 0.000 9.694 0.000) 9.694 1.562 ( 0.000 9.694 0.000) 9.694 1.751 ( 0.000 5.138 -0.000) 5.138 1.751 ( 0.000 5.138 0.000) 5.138 1.885 ( -0.000 11.657 -0.000) 11.657 1.885 ( 0.000 11.657 0.000) 11.657 1.950 ( 0.000 6.328 -0.000) 6.328 1.950 ( 0.000 6.328 0.000) 6.328 2.153 ( -0.000 9.367 0.000) 9.367 2.153 ( 0.000 9.367 0.000) 9.367 2.380 ( 0.000 3.966 0.000) 3.966 2.380 ( 0.000 3.966 0.000) 3.966 2.670 ( 0.000 10.166 -0.000) 10.166 2.670 ( 0.000 10.166 0.000) 10.166 2.713 ( 0.000 15.485 0.000) 15.485 2.713 ( -0.000 15.485 0.000) 15.485 2.845 ( -0.000 6.999 -0.000) 6.999 2.845 ( 0.000 6.999 0.000) 6.999 2.877 ( 0.000 11.537 0.000) 11.537 2.877 ( 0.000 11.537 0.000) 11.537 3.311 ( 0.000 13.293 -0.000) 13.293 3.311 ( 0.000 13.293 0.000) 13.293 3.413 ( 0.000 5.671 0.000) 5.671 3.413 ( 0.000 5.671 0.000) 5.671 3.978 ( 0.000 -2.723 0.000) 2.723 3.978 ( 0.000 -2.723 0.000) 2.723 4.458 ( 0.000 -1.163 0.000) 1.163 4.458 ( 0.000 -1.163 0.000) 1.163 5.070 ( 0.000 17.535 0.000) 17.535 5.070 ( 0.000 17.535 0.000) 17.535 5.257 ( 0.000 19.235 0.000) 19.235 5.257 ( 0.000 19.235 0.000) 19.235 5.373 ( 0.000 -3.966 -0.000) 3.966 5.373 ( 0.000 -3.966 0.000) 3.966 5.405 ( 0.000 -1.697 0.000) 1.697 5.405 ( 0.000 -1.697 0.000) 1.697 5.474 ( -0.000 -2.125 0.000) 2.125 5.474 ( 0.000 -2.125 0.000) 2.125 5.577 ( -0.000 -5.402 0.000) 5.402 5.577 ( 0.000 -5.402 0.000) 5.402 5.815 ( 0.000 0.728 0.000) 0.728 5.815 ( 0.000 0.728 0.000) 0.728 6.195 ( 0.000 -3.160 0.000) 3.160 6.195 ( 0.000 -3.160 0.000) 3.160 6.451 ( 0.000 -0.337 0.000) 0.337 6.451 ( 0.000 -0.337 0.000) 0.337 6.555 ( 0.000 -2.070 0.000) 2.070 6.555 ( 0.000 -2.070 0.000) 2.070 6.785 ( 0.000 3.582 0.000) 3.582 6.785 ( 0.000 3.582 0.000) 3.582 6.876 ( 0.000 7.119 -0.000) 7.119 6.876 ( 0.000 7.119 0.000) 7.119 6.922 ( 0.000 1.411 -0.000) 1.411 6.922 ( 0.000 1.411 0.000) 1.411 6.968 ( -0.000 3.487 -0.000) 3.487 6.968 ( -0.000 3.487 0.000) 3.487 7.175 ( 0.000 4.634 -0.000) 4.634 7.175 ( 0.000 4.634 -0.000) 4.634 7.180 ( 0.000 1.916 0.000) 1.916 7.180 ( 0.000 1.916 0.000) 1.916 7.528 ( 0.000 2.349 0.000) 2.349 7.528 ( 0.000 2.349 0.000) 2.349 7.616 ( 0.000 1.968 0.000) 1.968 7.616 ( 0.000 1.968 0.000) 1.968 7.798 ( 0.000 11.104 -0.000) 11.104 7.798 ( 0.000 11.104 0.000) 11.104 7.876 ( 0.000 8.899 0.000) 8.899 7.876 ( 0.000 8.899 0.000) 8.899 7.954 ( -0.000 0.049 -0.000) 0.049 7.954 ( 0.000 0.049 0.000) 0.049 8.163 ( 0.000 1.648 0.000) 1.648 8.163 ( 0.000 1.648 0.000) 1.648 8.621 ( 0.000 -1.658 0.000) 1.658 8.621 ( 0.000 -1.658 0.000) 1.658 8.686 ( 0.000 -4.816 -0.000) 4.816 8.686 ( 0.000 -4.816 0.000) 4.816 8.939 ( 0.000 -10.595 0.000) 10.595 8.939 ( 0.000 -10.595 0.000) 10.595 9.120 ( 0.000 -1.199 0.000) 1.199 9.120 ( 0.000 -1.199 0.000) 1.199 9.306 ( 0.000 -8.301 0.000) 8.301 9.306 ( 0.000 -8.301 0.000) 8.301 9.497 ( 0.000 -2.661 -0.000) 2.661 9.497 ( 0.000 -2.661 0.000) 2.661 ======================= Grid point 170 (55/63) ======================= q-point: ( 0.00 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.708 ( 0.000 5.747 -5.247) 7.782 1.708 ( 0.000 5.747 5.247) 7.782 1.835 ( 0.000 4.263 -2.990) 5.207 1.835 ( 0.000 4.263 2.990) 5.207 2.023 ( 0.000 9.484 -2.102) 9.714 2.023 ( 0.000 9.484 2.102) 9.714 2.247 ( 0.000 5.665 -3.294) 6.553 2.247 ( 0.000 5.665 3.294) 6.553 2.375 ( 0.000 3.785 -1.687) 4.144 2.375 ( 0.000 3.785 1.687) 4.144 2.416 ( 0.000 6.472 -0.831) 6.526 2.416 ( 0.000 6.472 0.831) 6.526 2.576 ( 0.000 1.879 -6.205) 6.484 2.576 ( 0.000 1.879 6.205) 6.484 2.972 ( 0.000 4.916 -1.615) 5.174 2.972 ( 0.000 4.916 1.615) 5.174 3.057 ( 0.000 14.032 -3.905) 14.565 3.057 ( 0.000 14.032 3.905) 14.565 3.171 ( 0.000 11.680 -3.377) 12.158 3.171 ( 0.000 11.680 3.377) 12.158 3.521 ( 0.000 9.550 -1.579) 9.680 3.521 ( 0.000 9.550 1.579) 9.680 3.599 ( 0.000 8.621 -3.127) 9.171 3.599 ( 0.000 8.621 3.127) 9.171 3.947 ( 0.000 -1.351 -1.756) 2.216 3.947 ( 0.000 -1.351 1.756) 2.216 4.363 ( 0.000 -6.364 -2.452) 6.820 4.363 ( 0.000 -6.364 2.452) 6.820 5.145 ( 0.000 -7.480 -1.746) 7.681 5.145 ( 0.000 -7.480 1.746) 7.681 5.172 ( 0.000 -8.294 -1.106) 8.367 5.172 ( 0.000 -8.294 1.106) 8.367 5.402 ( 0.000 -0.019 -0.349) 0.349 5.402 ( 0.000 -0.019 0.349) 0.349 5.461 ( 0.000 0.388 -0.987) 1.060 5.461 ( 0.000 0.388 0.987) 1.060 5.684 ( 0.000 17.657 -1.132) 17.693 5.684 ( 0.000 17.657 1.132) 17.693 5.796 ( 0.000 9.752 -2.037) 9.962 5.796 ( 0.000 9.752 2.037) 9.962 5.883 ( 0.000 16.070 -2.058) 16.201 5.883 ( 0.000 16.070 2.058) 16.201 6.136 ( 0.000 -1.920 -0.153) 1.926 6.136 ( 0.000 -1.920 0.153) 1.926 6.407 ( 0.000 0.880 -5.179) 5.253 6.407 ( 0.000 0.880 5.179) 5.253 6.533 ( 0.000 -2.769 -5.698) 6.335 6.533 ( 0.000 -2.769 5.698) 6.335 6.805 ( 0.000 2.581 -1.185) 2.840 6.805 ( 0.000 2.581 1.185) 2.840 6.868 ( 0.000 0.997 -3.364) 3.509 6.868 ( 0.000 0.997 3.364) 3.509 6.968 ( 0.000 0.904 -4.818) 4.902 6.968 ( 0.000 0.904 4.818) 4.902 7.089 ( 0.000 5.405 -0.666) 5.446 7.089 ( 0.000 5.405 0.666) 5.446 7.198 ( 0.000 1.667 -3.006) 3.437 7.198 ( 0.000 1.667 3.006) 3.437 7.312 ( 0.000 4.889 -4.120) 6.393 7.312 ( 0.000 4.889 4.120) 6.393 7.598 ( 0.000 -0.432 -5.416) 5.433 7.598 ( 0.000 -0.432 5.416) 5.433 7.675 ( 0.000 -0.139 -0.179) 0.227 7.675 ( 0.000 -0.139 0.179) 0.227 7.830 ( 0.000 0.160 -0.636) 0.656 7.830 ( 0.000 0.160 0.636) 0.656 7.958 ( 0.000 1.336 -0.490) 1.423 7.958 ( 0.000 1.336 0.490) 1.423 8.031 ( 0.000 4.711 -0.806) 4.779 8.031 ( 0.000 4.711 0.806) 4.779 8.265 ( 0.000 -1.021 -0.119) 1.028 8.265 ( 0.000 -1.021 0.119) 1.028 8.467 ( 0.000 -6.684 -0.646) 6.715 8.467 ( 0.000 -6.684 0.646) 6.715 8.695 ( 0.000 -6.988 -2.070) 7.288 8.695 ( 0.000 -6.988 2.070) 7.288 8.792 ( 0.000 1.044 -0.612) 1.210 8.792 ( 0.000 1.044 0.612) 1.210 8.896 ( 0.000 -0.300 -3.138) 3.152 8.896 ( 0.000 -0.300 3.138) 3.152 9.199 ( 0.000 -2.848 -1.965) 3.460 9.199 ( 0.000 -2.848 1.965) 3.460 9.550 ( 0.000 -5.571 -8.567) 10.219 9.550 ( 0.000 -5.571 8.567) 10.219 ======================= Grid point 172 (56/63) ======================= q-point: ( 0.25 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.718 ( 0.815 5.946 -4.202) 7.327 1.718 ( 0.815 5.946 4.202) 7.327 1.829 ( -0.554 3.588 -2.486) 4.400 1.829 ( -0.554 3.588 2.486) 4.400 2.037 ( 1.527 9.208 -2.773) 9.737 2.037 ( 1.527 9.208 2.773) 9.737 2.174 ( -5.075 5.547 -4.684) 8.858 2.174 ( -5.075 5.547 4.684) 8.858 2.368 ( -0.541 8.432 -0.484) 8.463 2.368 ( -0.541 8.432 0.484) 8.463 2.440 ( 1.186 4.446 -0.395) 4.618 2.440 ( 1.186 4.446 0.395) 4.618 2.666 ( 7.281 -0.098 -5.586) 9.178 2.666 ( 7.281 -0.098 5.586) 9.178 2.949 ( -2.233 3.590 -3.368) 5.405 2.949 ( -2.233 3.590 3.368) 5.405 3.044 ( -1.048 14.245 -2.919) 14.579 3.044 ( -1.048 14.245 2.919) 14.579 3.151 ( -1.700 11.467 -2.312) 11.821 3.151 ( -1.700 11.467 2.312) 11.821 3.534 ( 1.052 8.873 -1.282) 9.027 3.534 ( 1.052 8.873 1.282) 9.027 3.598 ( -0.082 10.944 -2.477) 11.221 3.598 ( -0.082 10.944 2.477) 11.221 3.941 ( -0.458 -1.149 -1.319) 1.808 3.941 ( -0.458 -1.149 1.319) 1.808 4.368 ( 0.392 -6.163 -1.685) 6.401 4.368 ( 0.392 -6.163 1.685) 6.401 5.143 ( -0.097 -7.894 -1.196) 7.985 5.143 ( -0.097 -7.894 1.196) 7.985 5.170 ( -0.206 -8.981 -0.510) 8.998 5.170 ( -0.206 -8.981 0.510) 8.998 5.418 ( 1.532 0.340 -1.250) 2.006 5.418 ( 1.532 0.340 1.250) 2.006 5.459 ( -0.213 0.249 -1.594) 1.627 5.459 ( -0.213 0.249 1.594) 1.627 5.641 ( -3.129 13.528 -1.330) 13.949 5.641 ( -3.129 13.528 1.330) 13.949 5.816 ( 0.851 18.860 -1.310) 18.924 5.816 ( 0.851 18.860 1.310) 18.924 5.887 ( 0.642 11.372 -1.550) 11.495 5.887 ( 0.642 11.372 1.550) 11.495 6.136 ( 0.037 -2.001 -0.123) 2.005 6.136 ( 0.037 -2.001 0.123) 2.005 6.422 ( 1.280 0.266 -4.695) 4.874 6.422 ( 1.280 0.266 4.695) 4.874 6.524 ( -0.798 -2.407 -5.026) 5.629 6.524 ( -0.798 -2.407 5.026) 5.629 6.813 ( 0.918 1.712 -1.527) 2.471 6.813 ( 0.918 1.712 1.527) 2.471 6.896 ( 1.650 0.982 -4.143) 4.567 6.896 ( 1.650 0.982 4.143) 4.567 6.977 ( 1.211 1.090 -3.583) 3.936 6.977 ( 1.211 1.090 3.583) 3.936 7.077 ( -0.983 6.523 -0.998) 6.672 7.077 ( -0.983 6.523 0.998) 6.672 7.199 ( 0.088 0.876 -2.739) 2.877 7.199 ( 0.088 0.876 2.739) 2.877 7.293 ( -1.770 4.324 -2.658) 5.376 7.293 ( -1.770 4.324 2.658) 5.376 7.570 ( -2.095 -0.577 -3.192) 3.861 7.570 ( -2.095 -0.577 3.192) 3.861 7.656 ( -1.004 0.465 -2.531) 2.762 7.656 ( -1.004 0.465 2.531) 2.762 7.880 ( 3.963 0.780 -0.286) 4.050 7.880 ( 3.963 0.780 0.286) 4.050 7.972 ( 1.096 2.064 -0.459) 2.382 7.972 ( 1.096 2.064 0.459) 2.382 8.024 ( -0.656 5.030 -0.610) 5.109 8.024 ( -0.656 5.030 0.610) 5.109 8.196 ( -5.064 -2.529 -0.368) 5.673 8.196 ( -5.064 -2.529 0.368) 5.673 8.521 ( 3.733 -6.220 -0.687) 7.287 8.521 ( 3.733 -6.220 0.687) 7.287 8.649 ( -2.724 -3.430 -1.585) 4.658 8.649 ( -2.724 -3.430 1.585) 4.658 8.789 ( -0.749 -1.925 -1.061) 2.322 8.789 ( -0.749 -1.925 1.061) 2.322 8.974 ( 5.861 -2.213 -0.966) 6.339 8.974 ( 5.861 -2.213 0.966) 6.339 9.210 ( 1.181 -2.066 -2.127) 3.192 9.210 ( 1.181 -2.066 2.127) 3.192 9.498 ( -4.607 -4.911 -6.946) 9.674 9.498 ( -4.607 -4.911 6.946) 9.674 ======================= Grid point 174 (57/63) ======================= q-point: (-0.50 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.729 ( 0.000 6.443 0.000) 6.443 1.729 ( 0.000 6.443 0.000) 6.443 1.821 ( 0.000 2.592 -0.000) 2.592 1.821 ( 0.000 2.592 0.000) 2.592 2.084 ( -0.000 7.795 -0.000) 7.795 2.084 ( 0.000 7.795 -0.000) 7.795 2.089 ( -0.000 7.517 0.000) 7.517 2.089 ( 0.000 7.517 0.000) 7.517 2.362 ( 0.000 10.057 0.000) 10.057 2.362 ( 0.000 10.057 0.000) 10.057 2.451 ( 0.000 3.223 -0.000) 3.223 2.451 ( 0.000 3.223 0.000) 3.223 2.772 ( 0.000 0.442 0.000) 0.442 2.772 ( 0.000 0.442 0.000) 0.442 2.905 ( 0.000 -0.094 0.000) 0.094 2.905 ( 0.000 -0.094 0.000) 0.094 3.030 ( 0.000 14.739 -0.000) 14.739 3.030 ( 0.000 14.739 0.000) 14.739 3.128 ( 0.000 12.229 0.000) 12.229 3.128 ( 0.000 12.229 0.000) 12.229 3.547 ( 0.000 7.209 0.000) 7.209 3.547 ( 0.000 7.209 0.000) 7.209 3.597 ( 0.000 14.186 0.000) 14.186 3.597 ( 0.000 14.186 0.000) 14.186 3.935 ( 0.000 -1.009 0.000) 1.009 3.935 ( -0.000 -1.009 0.000) 1.009 4.373 ( 0.000 -5.957 0.000) 5.957 4.373 ( 0.000 -5.957 0.000) 5.957 5.142 ( 0.000 -8.044 0.000) 8.044 5.142 ( 0.000 -8.044 0.000) 8.044 5.167 ( 0.000 -9.851 0.000) 9.851 5.167 ( 0.000 -9.851 0.000) 9.851 5.447 ( -0.000 1.133 -0.000) 1.133 5.447 ( 0.000 1.133 0.000) 1.133 5.450 ( 0.000 -0.902 -0.000) 0.902 5.450 ( 0.000 -0.902 0.000) 0.902 5.601 ( 0.000 12.396 0.000) 12.396 5.601 ( 0.000 12.396 0.000) 12.396 5.821 ( -0.000 23.751 0.000) 23.751 5.821 ( -0.000 23.751 0.000) 23.751 5.898 ( 0.000 8.438 -0.000) 8.438 5.898 ( 0.000 8.438 0.000) 8.438 6.137 ( 0.000 -2.142 0.000) 2.142 6.137 ( 0.000 -2.142 0.000) 2.142 6.440 ( 0.000 -0.499 0.000) 0.499 6.440 ( 0.000 -0.499 0.000) 0.499 6.512 ( 0.000 -1.883 -0.000) 1.883 6.512 ( -0.000 -1.883 0.000) 1.883 6.829 ( 0.000 1.214 -0.000) 1.214 6.829 ( 0.000 1.214 0.000) 1.214 6.905 ( 0.000 -0.186 -0.000) 0.186 6.905 ( 0.000 -0.186 0.000) 0.186 7.016 ( 0.000 1.969 -0.000) 1.969 7.016 ( 0.000 1.969 -0.000) 1.969 7.049 ( -0.000 7.047 0.000) 7.047 7.049 ( -0.000 7.047 0.000) 7.047 7.205 ( 0.000 0.937 0.000) 0.937 7.205 ( 0.000 0.937 0.000) 0.937 7.264 ( 0.000 3.525 -0.000) 3.525 7.264 ( -0.000 3.525 0.000) 3.525 7.545 ( 0.000 -0.307 0.000) 0.307 7.545 ( 0.000 -0.307 0.000) 0.307 7.646 ( 0.000 0.788 -0.000) 0.788 7.646 ( 0.000 0.788 0.000) 0.788 7.938 ( -0.000 1.415 0.000) 1.415 7.938 ( 0.000 1.415 0.000) 1.415 7.988 ( 0.000 4.377 0.000) 4.377 7.988 ( 0.000 4.377 0.000) 4.377 8.009 ( 0.000 4.303 0.000) 4.303 8.009 ( -0.000 4.303 0.000) 4.303 8.130 ( 0.000 -4.096 0.000) 4.096 8.130 ( 0.000 -4.096 0.000) 4.096 8.567 ( 0.000 -6.047 0.000) 6.047 8.567 ( 0.000 -6.047 0.000) 6.047 8.618 ( -0.000 -2.805 -0.000) 2.805 8.618 ( 0.000 -2.805 0.000) 2.805 8.777 ( 0.000 -2.108 0.000) 2.108 8.777 ( 0.000 -2.108 0.000) 2.108 9.047 ( 0.000 -5.180 0.000) 5.180 9.047 ( -0.000 -5.180 0.000) 5.180 9.235 ( 0.000 -0.356 0.000) 0.356 9.235 ( 0.000 -0.356 0.000) 0.356 9.427 ( -0.000 -4.240 -0.000) 4.240 9.427 ( 0.000 -4.240 0.000) 4.240 ======================= Grid point 180 (58/63) ======================= q-point: ( 0.00 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.800 ( 0.000 3.218 -0.859) 3.330 1.800 ( 0.000 3.218 0.859) 3.330 1.888 ( 0.000 1.592 -3.214) 3.586 1.888 ( 0.000 1.592 3.214) 3.586 2.230 ( 0.000 10.173 -0.452) 10.183 2.230 ( 0.000 10.173 0.452) 10.183 2.327 ( 0.000 2.542 -3.473) 4.304 2.327 ( 0.000 2.542 3.473) 4.304 2.412 ( 0.000 0.620 -1.924) 2.021 2.412 ( 0.000 0.620 1.924) 2.021 2.516 ( 0.000 3.522 -2.709) 4.444 2.516 ( 0.000 3.522 2.709) 4.444 2.621 ( 0.000 1.885 -1.778) 2.592 2.621 ( 0.000 1.885 1.778) 2.592 3.012 ( 0.000 -1.856 -2.503) 3.116 3.012 ( 0.000 -1.856 2.503) 3.116 3.248 ( 0.000 5.605 -4.295) 7.061 3.248 ( 0.000 5.605 4.295) 7.061 3.405 ( 0.000 9.991 -6.559) 11.951 3.405 ( 0.000 9.991 6.559) 11.951 3.689 ( 0.000 3.901 -1.218) 4.087 3.689 ( 0.000 3.901 1.218) 4.087 3.731 ( 0.000 8.273 -1.476) 8.404 3.731 ( 0.000 8.273 1.476) 8.404 4.025 ( 0.000 8.598 -2.647) 8.997 4.025 ( 0.000 8.598 2.647) 8.997 4.244 ( 0.000 -4.387 -2.707) 5.155 4.244 ( 0.000 -4.387 2.707) 5.155 4.953 ( 0.000 -9.740 -2.419) 10.036 4.953 ( 0.000 -9.740 2.419) 10.036 5.004 ( 0.000 -8.670 -1.480) 8.795 5.004 ( 0.000 -8.670 1.480) 8.795 5.387 ( 0.000 -0.739 -1.744) 1.895 5.387 ( 0.000 -0.739 1.744) 1.895 5.446 ( 0.000 -1.489 -1.867) 2.388 5.446 ( 0.000 -1.489 1.867) 2.388 5.850 ( 0.000 3.880 -2.280) 4.501 5.850 ( 0.000 3.880 2.280) 4.501 6.048 ( 0.000 3.766 -1.371) 4.008 6.048 ( 0.000 3.766 1.371) 4.008 6.127 ( 0.000 10.747 -2.025) 10.936 6.127 ( 0.000 10.747 2.025) 10.936 6.273 ( 0.000 13.435 -4.372) 14.128 6.273 ( 0.000 13.435 4.372) 14.128 6.431 ( 0.000 2.153 -3.204) 3.860 6.431 ( 0.000 2.153 3.204) 3.860 6.490 ( 0.000 -1.260 -4.488) 4.661 6.490 ( 0.000 -1.260 4.488) 4.661 6.843 ( 0.000 0.810 -0.613) 1.016 6.843 ( 0.000 0.810 0.613) 1.016 6.909 ( 0.000 2.931 -4.340) 5.237 6.909 ( 0.000 2.931 4.340) 5.237 6.975 ( 0.000 1.047 -3.823) 3.964 6.975 ( 0.000 1.047 3.823) 3.964 7.199 ( 0.000 -0.910 -2.513) 2.673 7.199 ( 0.000 -0.910 2.513) 2.673 7.220 ( 0.000 6.253 -0.494) 6.273 7.220 ( 0.000 6.253 0.494) 6.273 7.383 ( 0.000 2.245 -2.790) 3.581 7.383 ( 0.000 2.245 2.790) 3.581 7.575 ( 0.000 -1.532 -4.004) 4.287 7.575 ( 0.000 -1.532 4.004) 4.287 7.654 ( 0.000 -1.637 -0.326) 1.669 7.654 ( 0.000 -1.637 0.326) 1.669 7.838 ( 0.000 0.823 -0.548) 0.989 7.838 ( 0.000 0.823 0.548) 0.989 7.941 ( 0.000 -2.120 -0.758) 2.252 7.941 ( 0.000 -2.120 0.758) 2.252 8.105 ( 0.000 2.723 -0.206) 2.731 8.105 ( 0.000 2.723 0.206) 2.731 8.236 ( 0.000 -1.437 -2.483) 2.869 8.236 ( 0.000 -1.437 2.483) 2.869 8.356 ( 0.000 -4.144 -1.154) 4.301 8.356 ( 0.000 -4.144 1.154) 4.301 8.539 ( 0.000 -6.595 -1.159) 6.695 8.539 ( 0.000 -6.595 1.159) 6.695 8.826 ( 0.000 1.442 -0.159) 1.451 8.826 ( 0.000 1.442 0.159) 1.451 8.922 ( 0.000 1.087 -1.449) 1.812 8.922 ( 0.000 1.087 1.449) 1.812 9.156 ( 0.000 -1.790 -1.283) 2.202 9.156 ( 0.000 -1.790 1.283) 2.202 9.418 ( 0.000 -6.619 -5.235) 8.439 9.418 ( 0.000 -6.619 5.235) 8.439 ======================= Grid point 182 (59/63) ======================= q-point: ( 0.25 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.809 ( 0.833 3.099 -1.129) 3.402 1.809 ( 0.833 3.099 1.129) 3.402 1.878 ( -0.959 1.509 -2.791) 3.315 1.878 ( -0.959 1.509 2.791) 3.315 2.231 ( -0.076 9.361 -0.920) 9.406 2.231 ( -0.076 9.361 0.920) 9.406 2.271 ( -2.607 4.392 -2.723) 5.788 2.271 ( -2.607 4.392 2.723) 5.788 2.481 ( 3.365 2.022 -2.271) 4.535 2.481 ( 3.365 2.022 2.271) 4.535 2.515 ( -0.019 3.188 -2.544) 4.078 2.515 ( -0.019 3.188 2.544) 4.078 2.650 ( 3.410 -0.754 -2.943) 4.567 2.650 ( 3.410 -0.754 2.943) 4.567 2.949 ( -5.735 -3.689 -2.595) 7.296 2.949 ( -5.735 -3.689 2.595) 7.296 3.260 ( 1.489 7.371 -4.402) 8.714 3.260 ( 1.489 7.371 4.402) 8.714 3.380 ( -2.257 9.638 -5.788) 11.467 3.380 ( -2.257 9.638 5.788) 11.467 3.706 ( 0.657 7.971 -1.609) 8.158 3.706 ( 0.657 7.971 1.609) 8.158 3.786 ( 5.227 7.505 -0.608) 9.166 3.786 ( 5.227 7.505 0.608) 9.166 4.002 ( -2.260 7.508 -2.416) 8.205 4.002 ( -2.260 7.508 2.416) 8.205 4.243 ( -0.127 -5.516 -1.916) 5.841 4.243 ( -0.127 -5.516 1.916) 5.841 4.951 ( -0.032 -9.672 -1.976) 9.872 4.951 ( -0.032 -9.672 1.976) 9.872 4.991 ( -1.120 -8.857 -0.933) 8.977 4.991 ( -1.120 -8.857 0.933) 8.977 5.399 ( 1.108 -1.092 -1.834) 2.405 5.399 ( 1.108 -1.092 1.834) 2.405 5.440 ( -0.588 -1.537 -1.866) 2.488 5.440 ( -0.588 -1.537 1.866) 2.488 5.830 ( -1.480 5.804 -1.484) 6.171 5.830 ( -1.480 5.804 1.484) 6.171 6.058 ( 0.676 0.587 -1.130) 1.442 6.058 ( 0.676 0.587 1.130) 1.442 6.139 ( 0.978 12.717 -1.607) 12.855 6.139 ( 0.978 12.717 1.607) 12.855 6.269 ( -0.377 13.902 -3.237) 14.279 6.269 ( -0.377 13.902 3.237) 14.279 6.433 ( 0.203 1.310 -2.710) 3.017 6.433 ( 0.203 1.310 2.710) 3.017 6.487 ( -0.203 -1.071 -3.628) 3.788 6.487 ( -0.203 -1.071 3.628) 3.788 6.839 ( 0.163 0.852 -0.878) 1.234 6.839 ( 0.163 0.852 0.878) 1.234 6.911 ( -0.535 0.542 -2.053) 2.190 6.911 ( -0.535 0.542 2.053) 2.190 7.008 ( 3.266 2.653 -0.426) 4.229 7.008 ( 3.266 2.653 0.426) 4.229 7.192 ( -1.380 0.530 -1.930) 2.432 7.192 ( -1.380 0.530 1.930) 2.432 7.223 ( 0.973 5.374 -0.868) 5.530 7.223 ( 0.973 5.374 0.868) 5.530 7.356 ( -2.463 2.027 -1.714) 3.621 7.356 ( -2.463 2.027 1.714) 3.621 7.550 ( -1.716 -1.118 -1.748) 2.692 7.550 ( -1.716 -1.118 1.748) 2.692 7.647 ( -0.432 -1.346 -1.118) 1.802 7.647 ( -0.432 -1.346 1.118) 1.802 7.889 ( 3.975 0.255 -0.239) 3.991 7.889 ( 3.975 0.255 0.239) 3.991 7.967 ( 2.376 -1.820 -1.231) 3.236 7.967 ( 2.376 -1.820 1.231) 3.236 8.099 ( -0.533 2.414 -0.267) 2.487 8.099 ( -0.533 2.414 0.267) 2.487 8.156 ( -5.846 -0.712 -2.035) 6.231 8.156 ( -5.846 -0.712 2.035) 6.231 8.409 ( 3.363 -4.627 -1.938) 6.040 8.409 ( 3.363 -4.627 1.938) 6.040 8.521 ( -1.596 -6.436 -2.025) 6.933 8.521 ( -1.596 -6.436 2.025) 6.933 8.824 ( -0.126 2.385 -0.145) 2.392 8.824 ( -0.126 2.385 0.145) 2.392 8.940 ( 1.329 -1.475 -0.673) 2.096 8.940 ( 1.329 -1.475 0.673) 2.096 9.181 ( 2.498 -1.241 -1.792) 3.315 9.181 ( 2.498 -1.241 1.792) 3.315 9.384 ( -3.187 -5.792 -4.371) 7.925 9.384 ( -3.187 -5.792 4.371) 7.925 ======================= Grid point 184 (60/63) ======================= q-point: (-0.50 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.823 ( 0.000 3.047 -0.000) 3.047 1.823 ( 0.000 3.047 0.000) 3.047 1.862 ( 0.000 1.389 -0.000) 1.389 1.862 ( 0.000 1.389 0.000) 1.389 2.224 ( 0.000 6.346 -0.000) 6.346 2.224 ( 0.000 6.346 0.000) 6.346 2.251 ( 0.000 8.136 0.000) 8.136 2.251 ( 0.000 8.136 0.000) 8.136 2.509 ( 0.000 2.326 -0.000) 2.326 2.509 ( 0.000 2.326 0.000) 2.326 2.517 ( -0.000 4.697 -0.000) 4.697 2.517 ( 0.000 4.697 0.000) 4.697 2.724 ( 0.000 -4.197 0.000) 4.197 2.724 ( 0.000 -4.197 0.000) 4.197 2.851 ( -0.000 -4.639 0.000) 4.639 2.851 ( 0.000 -4.639 0.000) 4.639 3.292 ( 0.000 9.969 -0.000) 9.969 3.292 ( 0.000 9.969 0.000) 9.969 3.341 ( 0.000 8.151 0.000) 8.151 3.341 ( 0.000 8.151 0.000) 8.151 3.712 ( 0.000 9.603 0.000) 9.603 3.712 ( 0.000 9.603 0.000) 9.603 3.870 ( 0.000 12.177 -0.000) 12.177 3.870 ( 0.000 12.177 0.000) 12.177 3.956 ( -0.000 3.222 0.000) 3.222 3.956 ( -0.000 3.222 0.000) 3.222 4.241 ( 0.000 -6.690 0.000) 6.690 4.241 ( 0.000 -6.690 0.000) 6.690 4.953 ( 0.000 -9.633 -0.000) 9.633 4.953 ( -0.000 -9.633 0.000) 9.633 4.974 ( 0.000 -9.038 0.000) 9.038 4.974 ( 0.000 -9.038 0.000) 9.038 5.423 ( -0.000 -1.562 -0.000) 1.562 5.423 ( 0.000 -1.562 0.000) 1.562 5.423 ( -0.000 -1.480 -0.000) 1.480 5.423 ( 0.000 -1.480 0.000) 1.480 5.812 ( 0.000 7.296 0.000) 7.296 5.812 ( 0.000 7.296 0.000) 7.296 6.065 ( 0.000 -1.283 0.000) 1.283 6.065 ( 0.000 -1.283 0.000) 1.283 6.151 ( 0.000 13.704 -0.000) 13.704 6.151 ( 0.000 13.704 0.000) 13.704 6.264 ( 0.000 14.459 0.000) 14.459 6.264 ( 0.000 14.459 0.000) 14.459 6.436 ( 0.000 0.395 -0.000) 0.395 6.436 ( 0.000 0.395 0.000) 0.395 6.485 ( 0.000 -0.739 -0.000) 0.739 6.485 ( -0.000 -0.739 0.000) 0.739 6.847 ( 0.000 0.709 0.000) 0.709 6.847 ( 0.000 0.709 0.000) 0.709 6.898 ( 0.000 -0.508 -0.000) 0.508 6.898 ( 0.000 -0.508 0.000) 0.508 7.062 ( 0.000 2.736 -0.000) 2.736 7.062 ( 0.000 2.736 -0.000) 2.736 7.159 ( 0.000 2.949 0.000) 2.949 7.159 ( 0.000 2.949 0.000) 2.949 7.247 ( 0.000 3.909 0.000) 3.909 7.247 ( 0.000 3.909 0.000) 3.909 7.316 ( -0.000 1.793 -0.000) 1.793 7.316 ( -0.000 1.793 0.000) 1.793 7.531 ( 0.000 -0.703 0.000) 0.703 7.531 ( 0.000 -0.703 0.000) 0.703 7.642 ( 0.000 -1.282 -0.000) 1.282 7.642 ( 0.000 -1.282 -0.000) 1.282 7.943 ( -0.000 -0.270 0.000) 0.270 7.943 ( -0.000 -0.270 0.000) 0.270 8.018 ( 0.000 -3.700 0.000) 3.700 8.018 ( 0.000 -3.700 0.000) 3.700 8.060 ( -0.000 2.836 -0.000) 2.836 8.060 ( 0.000 2.836 0.000) 2.836 8.091 ( 0.000 1.578 -0.000) 1.578 8.091 ( 0.000 1.578 0.000) 1.578 8.455 ( 0.000 -4.785 -0.000) 4.785 8.455 ( 0.000 -4.785 0.000) 4.785 8.492 ( -0.000 -6.661 -0.000) 6.661 8.492 ( -0.000 -6.661 0.000) 6.661 8.822 ( 0.000 3.122 0.000) 3.122 8.822 ( 0.000 3.122 0.000) 3.122 8.955 ( 0.000 -3.654 0.000) 3.654 8.955 ( 0.000 -3.654 0.000) 3.654 9.226 ( 0.000 -0.808 0.000) 0.808 9.226 ( 0.000 -0.808 0.000) 0.808 9.330 ( -0.000 -4.929 -0.000) 4.929 9.330 ( 0.000 -4.929 0.000) 4.929 ======================= Grid point 190 (61/63) ======================= q-point: ( 0.00 0.46 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.839 ( 0.000 0.751 -0.344) 0.826 1.839 ( 0.000 0.751 0.344) 0.826 1.912 ( 0.000 0.696 -1.406) 1.569 1.912 ( 0.000 0.696 1.406) 1.569 2.343 ( 0.000 0.589 -1.774) 1.870 2.343 ( 0.000 0.589 1.774) 1.870 2.397 ( 0.000 2.085 -0.578) 2.164 2.397 ( 0.000 2.085 0.578) 2.164 2.448 ( 0.000 4.551 -0.262) 4.558 2.448 ( 0.000 4.551 0.262) 4.558 2.573 ( 0.000 1.617 -1.053) 1.929 2.573 ( 0.000 1.617 1.053) 1.929 2.637 ( 0.000 0.394 -0.129) 0.415 2.637 ( 0.000 0.394 0.129) 0.415 2.911 ( 0.000 -5.723 -1.498) 5.916 2.911 ( 0.000 -5.723 1.498) 5.916 3.342 ( 0.000 3.366 -1.846) 3.839 3.342 ( 0.000 3.366 1.846) 3.839 3.505 ( 0.000 0.642 -2.923) 2.993 3.505 ( 0.000 0.642 2.923) 2.993 3.786 ( 0.000 4.824 -2.718) 5.537 3.786 ( 0.000 4.824 2.718) 5.537 3.844 ( 0.000 1.662 -2.962) 3.396 3.844 ( 0.000 1.662 2.962) 3.396 4.211 ( 0.000 4.213 -1.920) 4.630 4.211 ( 0.000 4.213 1.920) 4.630 4.214 ( 0.000 3.886 -1.329) 4.107 4.214 ( 0.000 3.886 1.329) 4.107 4.776 ( 0.000 -6.304 -1.755) 6.544 4.776 ( 0.000 -6.304 1.755) 6.544 4.844 ( 0.000 -5.607 -0.590) 5.638 4.844 ( 0.000 -5.607 0.590) 5.638 5.376 ( 0.000 -0.280 -0.761) 0.810 5.376 ( 0.000 -0.280 0.761) 0.810 5.417 ( 0.000 -0.997 -0.740) 1.242 5.417 ( 0.000 -0.997 0.740) 1.242 5.916 ( 0.000 2.212 -1.295) 2.564 5.916 ( 0.000 2.212 1.295) 2.564 6.044 ( 0.000 -0.844 -0.509) 0.986 6.044 ( 0.000 -0.844 0.509) 0.986 6.311 ( 0.000 4.002 -0.342) 4.017 6.311 ( 0.000 4.002 0.342) 4.017 6.408 ( 0.000 3.241 -0.886) 3.360 6.408 ( 0.000 3.241 0.886) 3.360 6.454 ( 0.000 -1.070 -1.743) 2.045 6.454 ( 0.000 -1.070 1.743) 2.045 6.544 ( 0.000 3.922 -2.028) 4.416 6.544 ( 0.000 3.922 2.028) 4.416 6.846 ( 0.000 -0.114 -0.502) 0.515 6.846 ( 0.000 -0.114 0.502) 0.515 6.956 ( 0.000 1.105 -2.313) 2.563 6.956 ( 0.000 1.105 2.313) 2.563 7.030 ( 0.000 3.541 -1.096) 3.707 7.030 ( 0.000 3.541 1.096) 3.707 7.152 ( 0.000 -2.723 -1.663) 3.190 7.152 ( 0.000 -2.723 1.663) 3.190 7.343 ( 0.000 4.497 -0.175) 4.501 7.343 ( 0.000 4.497 0.175) 4.501 7.404 ( 0.000 -0.145 -1.544) 1.551 7.404 ( 0.000 -0.145 1.544) 1.551 7.555 ( 0.000 -0.121 -0.320) 0.342 7.555 ( 0.000 -0.121 0.320) 0.342 7.616 ( 0.000 -1.726 -1.530) 2.307 7.616 ( 0.000 -1.726 1.530) 2.307 7.860 ( 0.000 1.215 -0.662) 1.383 7.860 ( 0.000 1.214 0.662) 1.383 7.896 ( 0.000 -1.892 -0.651) 2.001 7.896 ( 0.000 -1.892 0.651) 2.001 8.153 ( 0.000 2.137 -1.054) 2.382 8.153 ( 0.000 2.137 1.054) 2.382 8.203 ( 0.000 -1.857 -2.775) 3.339 8.203 ( 0.000 -1.857 2.775) 3.339 8.303 ( 0.000 -1.140 -0.957) 1.488 8.303 ( 0.000 -1.140 0.957) 1.488 8.447 ( 0.000 -2.293 -0.426) 2.332 8.447 ( 0.000 -2.293 0.426) 2.332 8.857 ( 0.000 1.729 -0.440) 1.784 8.857 ( 0.000 1.729 0.440) 1.784 8.912 ( 0.000 -1.765 -1.014) 2.035 8.912 ( 0.000 -1.765 1.014) 2.035 9.127 ( 0.000 -0.828 -0.276) 0.873 9.127 ( 0.000 -0.828 0.276) 0.873 9.315 ( 0.000 -2.827 -1.618) 3.257 9.315 ( 0.000 -2.827 1.618) 3.257 ======================= Grid point 192 (62/63) ======================= q-point: ( 0.25 0.46 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.846 ( 0.780 0.752 -0.153) 1.094 1.846 ( 0.780 0.752 0.153) 1.094 1.899 ( -1.188 0.569 -1.173) 1.764 1.899 ( -1.188 0.569 1.173) 1.764 2.343 ( 0.031 2.746 -0.983) 2.917 2.343 ( 0.031 2.746 0.983) 2.917 2.387 ( -0.414 3.556 -0.855) 3.681 2.387 ( -0.414 3.556 0.855) 3.681 2.490 ( 3.292 0.834 -1.616) 3.761 2.490 ( 3.292 0.834 1.616) 3.761 2.570 ( -0.293 1.754 -0.809) 1.954 2.570 ( -0.293 1.754 0.809) 1.954 2.641 ( 0.535 0.238 -0.569) 0.816 2.641 ( 0.535 0.238 0.569) 0.816 2.832 ( -6.502 -5.931 -1.376) 8.908 2.832 ( -6.502 -5.931 1.376) 8.908 3.372 ( 2.735 3.509 -2.097) 4.918 3.372 ( 2.735 3.509 2.097) 4.918 3.486 ( -1.799 1.387 -2.841) 3.637 3.486 ( -1.799 1.387 2.841) 3.637 3.855 ( 4.972 5.804 -1.434) 7.776 3.855 ( 4.972 5.804 1.434) 7.776 3.901 ( 6.064 2.382 -1.863) 6.776 3.901 ( 6.064 2.382 1.863) 6.776 4.159 ( -4.361 2.791 -0.498) 5.202 4.159 ( -4.361 2.791 0.498) 5.202 4.183 ( -3.576 2.534 -2.714) 5.156 4.183 ( -3.576 2.534 2.714) 5.156 4.780 ( 0.435 -5.806 -1.529) 6.019 4.780 ( 0.435 -5.806 1.529) 6.019 4.831 ( -1.212 -5.606 -0.658) 5.773 4.831 ( -1.212 -5.606 0.658) 5.773 5.383 ( 0.667 -0.425 -0.772) 1.105 5.383 ( 0.667 -0.425 0.772) 1.105 5.412 ( -0.435 -0.875 -0.725) 1.217 5.412 ( -0.435 -0.875 0.725) 1.217 5.924 ( 0.631 3.251 -1.085) 3.485 5.924 ( 0.631 3.251 1.085) 3.485 6.030 ( -1.096 -1.733 -0.600) 2.136 6.030 ( -1.096 -1.733 0.600) 2.136 6.332 ( 1.728 4.184 -0.965) 4.628 6.332 ( 1.728 4.184 0.965) 4.628 6.408 ( -0.337 2.703 -1.135) 2.951 6.408 ( -0.337 2.703 1.135) 2.951 6.459 ( 0.876 -0.406 -1.338) 1.650 6.459 ( 0.876 -0.406 1.338) 1.650 6.529 ( -1.406 3.660 -1.510) 4.201 6.529 ( -1.406 3.660 1.510) 4.201 6.848 ( 0.439 0.117 -0.528) 0.697 6.848 ( 0.439 0.117 0.528) 0.697 6.921 ( -2.476 0.346 -1.039) 2.707 6.921 ( -2.476 0.346 1.039) 2.707 7.076 ( 3.505 3.193 -1.220) 4.896 7.076 ( 3.505 3.193 1.220) 4.896 7.170 ( 1.332 -1.580 -1.419) 2.507 7.170 ( 1.332 -1.580 1.419) 2.507 7.329 ( -1.090 3.399 -1.047) 3.720 7.329 ( -1.090 3.399 1.047) 3.720 7.380 ( -2.194 0.414 -2.043) 3.026 7.380 ( -2.194 0.414 2.043) 3.026 7.543 ( -0.593 0.739 -1.826) 2.057 7.543 ( -0.593 0.739 1.826) 2.057 7.607 ( -0.779 -2.170 -1.239) 2.618 7.607 ( -0.779 -2.170 1.239) 2.618 7.893 ( 2.654 0.156 -0.150) 2.663 7.893 ( 2.654 0.156 0.150) 2.663 7.930 ( 2.726 -1.254 -0.684) 3.078 7.930 ( 2.726 -1.254 0.684) 3.078 8.126 ( -2.342 0.458 -0.723) 2.493 8.126 ( -2.342 0.458 0.723) 2.493 8.165 ( -2.581 0.894 -1.774) 3.257 8.165 ( -2.581 0.894 1.774) 3.257 8.340 ( 2.559 -1.896 -1.306) 3.443 8.340 ( 2.559 -1.896 1.306) 3.443 8.426 ( -1.768 -2.522 -0.866) 3.199 8.426 ( -1.768 -2.522 0.866) 3.199 8.861 ( 0.362 1.509 -0.291) 1.579 8.861 ( 0.362 1.509 0.291) 1.579 8.905 ( -0.566 -1.879 -0.870) 2.146 8.905 ( -0.566 -1.879 0.870) 2.146 9.159 ( 2.905 -0.712 -0.646) 3.060 9.159 ( 2.905 -0.712 0.646) 3.060 9.292 ( -2.221 -2.552 -1.443) 3.678 9.292 ( -2.221 -2.552 1.443) 3.678 ======================= Grid point 194 (63/63) ======================= q-point: (-0.50 0.46 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.864 ( -0.000 1.192 0.000) 1.192 1.864 ( 0.000 1.192 0.000) 1.192 1.876 ( -0.000 0.015 0.000) 0.015 1.876 ( 0.000 0.015 0.000) 0.015 2.344 ( 0.000 5.103 -0.000) 5.103 2.344 ( 0.000 5.103 0.000) 5.103 2.383 ( 0.000 3.033 0.000) 3.033 2.383 ( 0.000 3.033 0.000) 3.033 2.543 ( -0.000 1.144 0.000) 1.144 2.543 ( 0.000 1.144 0.000) 1.144 2.559 ( -0.000 0.071 0.000) 0.071 2.559 ( 0.000 0.071 0.000) 0.071 2.658 ( -0.000 -0.302 -0.000) 0.302 2.658 ( 0.000 -0.302 0.000) 0.302 2.735 ( -0.000 -6.151 0.000) 6.151 2.735 ( 0.000 -6.151 0.000) 6.151 3.426 ( -0.000 3.622 -0.000) 3.622 3.426 ( 0.000 3.622 -0.000) 3.622 3.444 ( 0.000 1.971 0.000) 1.971 3.444 ( -0.000 1.971 0.000) 1.971 3.922 ( 0.000 9.518 0.000) 9.518 3.922 ( 0.000 9.518 0.000) 9.518 4.043 ( -0.000 1.563 0.000) 1.563 4.043 ( 0.000 1.563 0.000) 1.563 4.052 ( -0.000 5.320 0.000) 5.320 4.052 ( 0.000 5.320 -0.000) 5.320 4.118 ( -0.000 -3.807 0.000) 3.807 4.118 ( 0.000 -3.807 0.000) 3.807 4.790 ( 0.000 -4.794 -0.000) 4.794 4.790 ( -0.000 -4.794 0.000) 4.794 4.811 ( 0.000 -6.111 0.000) 6.111 4.811 ( 0.000 -6.111 0.000) 6.111 5.399 ( -0.000 -0.612 -0.000) 0.612 5.399 ( 0.000 -0.612 -0.000) 0.612 5.400 ( -0.000 -0.708 0.000) 0.708 5.400 ( 0.000 -0.708 0.000) 0.708 5.933 ( 0.000 4.899 0.000) 4.899 5.933 ( 0.000 4.899 0.000) 4.899 6.015 ( 0.000 -3.268 0.000) 3.268 6.015 ( 0.000 -3.268 0.000) 3.268 6.357 ( -0.000 5.413 0.000) 5.413 6.357 ( -0.000 5.413 0.000) 5.413 6.398 ( 0.000 0.285 -0.000) 0.285 6.398 ( 0.000 0.285 0.000) 0.285 6.491 ( -0.000 1.497 -0.000) 1.497 6.491 ( 0.000 1.497 0.000) 1.497 6.493 ( 0.000 3.008 -0.000) 3.008 6.493 ( 0.000 3.008 0.000) 3.008 6.863 ( 0.000 0.930 0.000) 0.930 6.863 ( 0.000 0.930 0.000) 0.930 6.883 ( 0.000 -0.937 -0.000) 0.937 6.883 ( 0.000 -0.937 0.000) 0.937 7.128 ( 0.000 3.468 -0.000) 3.468 7.128 ( -0.000 3.468 -0.000) 3.468 7.178 ( -0.000 -0.870 0.000) 0.870 7.178 ( 0.000 -0.870 0.000) 0.870 7.325 ( -0.000 2.499 0.000) 2.499 7.325 ( 0.000 2.499 0.000) 2.499 7.341 ( 0.000 0.537 -0.000) 0.537 7.341 ( -0.000 0.537 0.000) 0.537 7.539 ( 0.000 1.911 0.000) 1.911 7.539 ( -0.000 1.911 0.000) 1.911 7.596 ( 0.000 -3.014 -0.000) 3.014 7.596 ( 0.000 -3.014 0.000) 3.014 7.937 ( -0.000 -0.010 0.000) 0.010 7.937 ( -0.000 -0.010 0.000) 0.010 7.955 ( 0.000 -1.999 0.000) 1.999 7.955 ( 0.000 -1.999 0.000) 1.999 8.109 ( -0.000 1.733 0.000) 1.733 8.109 ( 0.000 1.733 0.000) 1.733 8.119 ( -0.000 0.720 0.000) 0.720 8.119 ( 0.000 0.720 0.000) 0.720 8.383 ( 0.000 -1.956 -0.000) 1.956 8.383 ( 0.000 -1.956 0.000) 1.956 8.391 ( -0.000 -2.891 -0.000) 2.891 8.391 ( -0.000 -2.891 0.000) 2.891 8.866 ( 0.000 1.398 0.000) 1.398 8.866 ( 0.000 1.398 0.000) 1.398 8.897 ( 0.000 -2.060 0.000) 2.060 8.897 ( 0.000 -2.060 0.000) 2.060 9.215 ( -0.000 0.114 0.000) 0.114 9.215 ( 0.000 0.114 0.000) 0.114 9.245 ( -0.000 -3.032 -0.000) 3.032 9.245 ( 0.000 -3.032 0.000) 3.032 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/17472 10.0 1333.958 1401.379 1432.631 0.000 0.000 -0.000 3/17472 20.0 282.676 465.658 243.867 0.000 0.000 -0.000 3/17472 30.0 111.169 211.288 91.132 0.000 0.000 -0.000 3/17472 40.0 58.070 115.743 46.829 0.000 0.000 -0.000 3/17472 50.0 35.317 71.672 28.404 0.000 0.000 -0.000 3/17472 60.0 23.797 48.797 19.182 0.000 0.000 -0.000 3/17472 70.0 17.296 35.789 13.994 0.000 0.000 -0.000 3/17472 80.0 13.311 27.796 10.815 0.000 0.000 -0.000 3/17472 90.0 10.702 22.552 8.730 0.000 0.000 -0.000 3/17472 100.0 8.899 18.916 7.286 0.000 0.000 -0.000 3/17472 110.0 7.595 16.277 6.240 0.000 0.000 -0.000 3/17472 120.0 6.618 14.287 5.452 0.000 0.000 -0.000 3/17472 130.0 5.861 12.739 4.842 0.000 0.000 -0.000 3/17472 140.0 5.261 11.502 4.356 0.000 0.000 -0.000 3/17472 150.0 4.774 10.492 3.961 0.000 0.000 -0.000 3/17472 160.0 4.372 9.652 3.633 0.000 0.000 -0.000 3/17472 170.0 4.033 8.942 3.357 0.000 0.000 -0.000 3/17472 180.0 3.745 8.334 3.122 0.000 0.000 -0.000 3/17472 190.0 3.497 7.807 2.918 0.000 0.000 -0.000 3/17472 200.0 3.281 7.346 2.741 0.000 0.000 -0.000 3/17472 210.0 3.091 6.938 2.584 0.000 0.000 -0.000 3/17472 220.0 2.923 6.576 2.446 0.000 0.000 -0.000 3/17472 230.0 2.772 6.251 2.322 0.000 0.000 -0.000 3/17472 240.0 2.637 5.958 2.210 0.000 0.000 -0.000 3/17472 250.0 2.515 5.692 2.109 0.000 0.000 -0.000 3/17472 260.0 2.405 5.450 2.017 0.000 0.000 -0.000 3/17472 270.0 2.304 5.228 1.933 0.000 0.000 -0.000 3/17472 280.0 2.211 5.024 1.857 0.000 0.000 -0.000 3/17472 290.0 2.126 4.836 1.786 0.000 0.000 -0.000 3/17472 300.0 2.047 4.662 1.720 0.000 0.000 -0.000 3/17472 310.0 1.974 4.501 1.660 0.000 0.000 -0.000 3/17472 320.0 1.907 4.350 1.603 0.000 0.000 -0.000 3/17472 330.0 1.844 4.210 1.551 0.000 0.000 -0.000 3/17472 340.0 1.785 4.079 1.502 0.000 0.000 -0.000 3/17472 350.0 1.730 3.956 1.456 0.000 0.000 -0.000 3/17472 360.0 1.678 3.840 1.412 0.000 0.000 -0.000 3/17472 370.0 1.629 3.731 1.372 0.000 0.000 -0.000 3/17472 380.0 1.583 3.628 1.333 0.000 0.000 -0.000 3/17472 390.0 1.540 3.531 1.297 0.000 0.000 -0.000 3/17472 400.0 1.499 3.439 1.263 0.000 0.000 -0.000 3/17472 410.0 1.460 3.352 1.231 0.000 0.000 -0.000 3/17472 420.0 1.424 3.269 1.200 0.000 0.000 -0.000 3/17472 430.0 1.389 3.190 1.171 0.000 0.000 -0.000 3/17472 440.0 1.356 3.115 1.143 0.000 0.000 -0.000 3/17472 450.0 1.324 3.043 1.116 0.000 0.000 -0.000 3/17472 460.0 1.294 2.975 1.091 0.000 0.000 -0.000 3/17472 470.0 1.265 2.910 1.067 0.000 0.000 -0.000 3/17472 480.0 1.238 2.848 1.044 0.000 0.000 -0.000 3/17472 490.0 1.211 2.788 1.022 0.000 0.000 -0.000 3/17472 500.0 1.186 2.731 1.000 0.000 0.000 -0.000 3/17472 510.0 1.162 2.676 0.980 0.000 0.000 -0.000 3/17472 520.0 1.139 2.623 0.961 0.000 0.000 -0.000 3/17472 530.0 1.117 2.572 0.942 0.000 0.000 -0.000 3/17472 540.0 1.095 2.524 0.924 0.000 0.000 -0.000 3/17472 550.0 1.075 2.477 0.907 0.000 0.000 -0.000 3/17472 560.0 1.055 2.432 0.890 0.000 0.000 -0.000 3/17472 570.0 1.036 2.388 0.874 0.000 0.000 -0.000 3/17472 580.0 1.017 2.346 0.859 0.000 0.000 -0.000 3/17472 590.0 1.000 2.306 0.844 0.000 0.000 -0.000 3/17472 600.0 0.983 2.267 0.829 0.000 0.000 -0.000 3/17472 610.0 0.966 2.229 0.815 0.000 0.000 -0.000 3/17472 620.0 0.950 2.192 0.802 0.000 0.000 -0.000 3/17472 630.0 0.935 2.157 0.789 0.000 0.000 -0.000 3/17472 640.0 0.920 2.123 0.776 0.000 0.000 -0.000 3/17472 650.0 0.905 2.090 0.764 0.000 0.000 -0.000 3/17472 660.0 0.891 2.058 0.752 0.000 0.000 -0.000 3/17472 670.0 0.877 2.027 0.741 0.000 0.000 -0.000 3/17472 680.0 0.864 1.996 0.730 0.000 0.000 -0.000 3/17472 690.0 0.852 1.967 0.719 0.000 0.000 -0.000 3/17472 700.0 0.839 1.939 0.709 0.000 0.000 -0.000 3/17472 710.0 0.827 1.911 0.698 0.000 0.000 -0.000 3/17472 720.0 0.815 1.884 0.689 0.000 0.000 -0.000 3/17472 730.0 0.804 1.858 0.679 0.000 0.000 -0.000 3/17472 740.0 0.793 1.833 0.670 0.000 0.000 -0.000 3/17472 750.0 0.782 1.808 0.661 0.000 0.000 -0.000 3/17472 760.0 0.772 1.784 0.652 0.000 0.000 -0.000 3/17472 770.0 0.762 1.761 0.643 0.000 0.000 -0.000 3/17472 780.0 0.752 1.738 0.635 0.000 0.000 -0.000 3/17472 790.0 0.742 1.716 0.627 0.000 0.000 -0.000 3/17472 800.0 0.733 1.694 0.619 0.000 0.000 -0.000 3/17472 810.0 0.723 1.673 0.611 0.000 0.000 -0.000 3/17472 820.0 0.714 1.652 0.603 0.000 0.000 -0.000 3/17472 830.0 0.706 1.632 0.596 0.000 0.000 -0.000 3/17472 840.0 0.697 1.613 0.589 0.000 0.000 -0.000 3/17472 850.0 0.689 1.593 0.582 0.000 0.000 -0.000 3/17472 860.0 0.681 1.575 0.575 0.000 0.000 -0.000 3/17472 870.0 0.673 1.557 0.568 0.000 0.000 -0.000 3/17472 880.0 0.665 1.539 0.562 0.000 0.000 -0.000 3/17472 890.0 0.657 1.521 0.555 0.000 0.000 -0.000 3/17472 900.0 0.650 1.504 0.549 0.000 0.000 -0.000 3/17472 910.0 0.643 1.488 0.543 0.000 0.000 -0.000 3/17472 920.0 0.636 1.471 0.537 0.000 0.000 -0.000 3/17472 930.0 0.629 1.455 0.531 0.000 0.000 -0.000 3/17472 940.0 0.622 1.440 0.526 0.000 0.000 -0.000 3/17472 950.0 0.615 1.425 0.520 0.000 0.000 -0.000 3/17472 960.0 0.609 1.410 0.515 0.000 0.000 -0.000 3/17472 970.0 0.603 1.395 0.509 0.000 0.000 -0.000 3/17472 980.0 0.596 1.381 0.504 0.000 0.000 -0.000 3/17472 990.0 0.590 1.367 0.499 0.000 0.000 -0.000 3/17472 1000.0 0.584 1.353 0.494 0.000 0.000 -0.000 3/17472 Thermal conductivity related properties were written into "kappa-m4134.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:51:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|