----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 04:10:49]------------------------- 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 12.637955939999999 0.000000000000000 0.000000000000000 b 0.000000000000000 3.802583400000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.815271200000000 Atomic positions (fractional): *1 Yb 0.63184483938007 0.75000000000000 0.41706226646502 173.054 2 Yb 0.86815516061993 0.25000000000000 0.91706226646502 173.054 3 Yb 0.13184483938007 0.75000000000000 0.08293773353497 173.054 4 Yb 0.36815516061992 0.25000000000000 0.58293773353498 173.054 *5 Er 0.89293180677268 0.75000000000000 0.58504368035384 167.259 6 Er 0.60706819322732 0.25000000000000 0.08504368035384 167.259 7 Er 0.39293180677268 0.75000000000000 0.91495631964616 167.259 8 Er 0.10706819322732 0.25000000000000 0.41495631964616 167.259 *9 Er 0.85381641480087 0.75000000000000 0.20142521643674 167.259 10 Er 0.64618358519913 0.25000000000000 0.70142521643674 167.259 11 Er 0.35381641480087 0.75000000000000 0.29857478356326 167.259 12 Er 0.14618358519913 0.25000000000000 0.79857478356326 167.259 *13 S 0.52801736170514 0.75000000000000 0.61536851063965 32.065 14 S 0.97198263829486 0.25000000000000 0.11536851063965 32.065 15 S 0.02801736170514 0.75000000000000 0.88463148936035 32.065 16 S 0.47198263829486 0.25000000000000 0.38463148936035 32.065 *17 S 0.78279464717738 0.75000000000000 0.76548964989694 32.065 18 S 0.71720535282262 0.25000000000000 0.26548964989694 32.065 19 S 0.28279464717738 0.75000000000000 0.73451035010306 32.065 20 S 0.21720535282262 0.25000000000000 0.23451035010306 32.065 *21 S 0.96387890789270 0.75000000000000 0.38253281543058 32.065 22 S 0.53612109210730 0.25000000000000 0.88253281543058 32.065 23 S 0.46387890789270 0.75000000000000 0.11746718456942 32.065 24 S 0.03612109210730 0.25000000000000 0.61746718456942 32.065 *25 S 0.74303423932802 0.75000000000000 0.02393331474109 32.065 26 S 0.75696576067198 0.25000000000000 0.52393331474109 32.065 27 S 0.24303423932802 0.75000000000000 0.47606668525890 32.065 28 S 0.25696576067198 0.25000000000000 0.97606668525891 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.637955939999999 0.000000000000000 0.000000000000000 b 0.000000000000000 3.802583400000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.815271200000000 Atomic positions (fractional): *1 Yb 0.63184483938007 0.75000000000000 0.41706226646502 173.054 > 1 2 Yb 0.86815516061993 0.25000000000000 0.91706226646502 173.054 > 2 3 Yb 0.13184483938007 0.75000000000000 0.08293773353497 173.054 > 3 4 Yb 0.36815516061992 0.25000000000000 0.58293773353498 173.054 > 4 *5 Er 0.89293180677268 0.75000000000000 0.58504368035384 167.259 > 5 6 Er 0.60706819322732 0.25000000000000 0.08504368035384 167.259 > 6 7 Er 0.39293180677268 0.75000000000000 0.91495631964616 167.259 > 7 8 Er 0.10706819322732 0.25000000000000 0.41495631964616 167.259 > 8 *9 Er 0.85381641480087 0.75000000000000 0.20142521643674 167.259 > 9 10 Er 0.64618358519913 0.25000000000000 0.70142521643674 167.259 > 10 11 Er 0.35381641480087 0.75000000000000 0.29857478356326 167.259 > 11 12 Er 0.14618358519913 0.25000000000000 0.79857478356326 167.259 > 12 *13 S 0.52801736170514 0.75000000000000 0.61536851063965 32.065 > 13 14 S 0.97198263829486 0.25000000000000 0.11536851063965 32.065 > 14 15 S 0.02801736170514 0.75000000000000 0.88463148936035 32.065 > 15 16 S 0.47198263829486 0.25000000000000 0.38463148936035 32.065 > 16 *17 S 0.78279464717738 0.75000000000000 0.76548964989694 32.065 > 17 18 S 0.71720535282262 0.25000000000000 0.26548964989694 32.065 > 18 19 S 0.28279464717738 0.75000000000000 0.73451035010306 32.065 > 19 20 S 0.21720535282262 0.25000000000000 0.23451035010306 32.065 > 20 *21 S 0.96387890789270 0.75000000000000 0.38253281543058 32.065 > 21 22 S 0.53612109210730 0.25000000000000 0.88253281543058 32.065 > 22 23 S 0.46387890789270 0.75000000000000 0.11746718456942 32.065 > 23 24 S 0.03612109210730 0.25000000000000 0.61746718456942 32.065 > 24 *25 S 0.74303423932802 0.75000000000000 0.02393331474109 32.065 > 25 26 S 0.75696576067198 0.25000000000000 0.52393331474109 32.065 > 26 27 S 0.24303423932802 0.75000000000000 0.47606668525890 32.065 > 27 28 S 0.25696576067198 0.25000000000000 0.97606668525891 32.065 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.637955939999999 0.000000000000000 0.000000000000000 b 0.000000000000000 15.210333600000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.815271200000000 Atomic positions (fractional): *1 Yb 0.63184483938007 0.18750000000000 0.41706226646502 173.054 > 1 2 Yb 0.63184483938007 0.43750000000000 0.41706226646502 173.054 > 1 3 Yb 0.63184483938007 0.68750000000000 0.41706226646502 173.054 > 1 4 Yb 0.63184483938007 0.93750000000000 0.41706226646502 173.054 > 1 5 Yb 0.86815516061993 0.06250000000000 0.91706226646502 173.054 > 2 6 Yb 0.86815516061993 0.31250000000000 0.91706226646502 173.054 > 2 7 Yb 0.86815516061993 0.56250000000000 0.91706226646502 173.054 > 2 8 Yb 0.86815516061993 0.81250000000000 0.91706226646502 173.054 > 2 9 Yb 0.13184483938007 0.18750000000000 0.08293773353497 173.054 > 3 10 Yb 0.13184483938007 0.43750000000000 0.08293773353497 173.054 > 3 11 Yb 0.13184483938007 0.68750000000000 0.08293773353497 173.054 > 3 12 Yb 0.13184483938007 0.93750000000000 0.08293773353497 173.054 > 3 13 Yb 0.36815516061992 0.06250000000000 0.58293773353498 173.054 > 4 14 Yb 0.36815516061992 0.31250000000000 0.58293773353498 173.054 > 4 15 Yb 0.36815516061992 0.56250000000000 0.58293773353498 173.054 > 4 16 Yb 0.36815516061992 0.81250000000000 0.58293773353498 173.054 > 4 *17 Er 0.89293180677268 0.18750000000000 0.58504368035384 167.259 > 5 18 Er 0.89293180677268 0.43750000000000 0.58504368035384 167.259 > 5 19 Er 0.89293180677268 0.68750000000000 0.58504368035384 167.259 > 5 20 Er 0.89293180677268 0.93750000000000 0.58504368035384 167.259 > 5 21 Er 0.60706819322732 0.06250000000000 0.08504368035384 167.259 > 6 22 Er 0.60706819322732 0.31250000000000 0.08504368035384 167.259 > 6 23 Er 0.60706819322732 0.56250000000000 0.08504368035384 167.259 > 6 24 Er 0.60706819322732 0.81250000000000 0.08504368035384 167.259 > 6 25 Er 0.39293180677268 0.18750000000000 0.91495631964616 167.259 > 7 26 Er 0.39293180677268 0.43750000000000 0.91495631964616 167.259 > 7 27 Er 0.39293180677268 0.68750000000000 0.91495631964616 167.259 > 7 28 Er 0.39293180677268 0.93750000000000 0.91495631964616 167.259 > 7 29 Er 0.10706819322732 0.06250000000000 0.41495631964616 167.259 > 8 30 Er 0.10706819322732 0.31250000000000 0.41495631964616 167.259 > 8 31 Er 0.10706819322732 0.56250000000000 0.41495631964616 167.259 > 8 32 Er 0.10706819322732 0.81250000000000 0.41495631964616 167.259 > 8 *33 Er 0.85381641480087 0.18750000000000 0.20142521643674 167.259 > 9 34 Er 0.85381641480087 0.43750000000000 0.20142521643674 167.259 > 9 35 Er 0.85381641480087 0.68750000000000 0.20142521643674 167.259 > 9 36 Er 0.85381641480087 0.93750000000000 0.20142521643674 167.259 > 9 37 Er 0.64618358519913 0.06250000000000 0.70142521643674 167.259 > 10 38 Er 0.64618358519913 0.31250000000000 0.70142521643674 167.259 > 10 39 Er 0.64618358519913 0.56250000000000 0.70142521643674 167.259 > 10 40 Er 0.64618358519913 0.81250000000000 0.70142521643674 167.259 > 10 41 Er 0.35381641480087 0.18750000000000 0.29857478356326 167.259 > 11 42 Er 0.35381641480087 0.43750000000000 0.29857478356326 167.259 > 11 43 Er 0.35381641480087 0.68750000000000 0.29857478356326 167.259 > 11 44 Er 0.35381641480087 0.93750000000000 0.29857478356326 167.259 > 11 45 Er 0.14618358519913 0.06250000000000 0.79857478356326 167.259 > 12 46 Er 0.14618358519913 0.31250000000000 0.79857478356326 167.259 > 12 47 Er 0.14618358519913 0.56250000000000 0.79857478356326 167.259 > 12 48 Er 0.14618358519913 0.81250000000000 0.79857478356326 167.259 > 12 *49 S 0.52801736170514 0.18750000000000 0.61536851063965 32.065 > 13 50 S 0.52801736170514 0.43750000000000 0.61536851063965 32.065 > 13 51 S 0.52801736170514 0.68750000000000 0.61536851063965 32.065 > 13 52 S 0.52801736170514 0.93750000000000 0.61536851063965 32.065 > 13 53 S 0.97198263829486 0.06250000000000 0.11536851063965 32.065 > 14 54 S 0.97198263829486 0.31250000000000 0.11536851063965 32.065 > 14 55 S 0.97198263829486 0.56250000000000 0.11536851063965 32.065 > 14 56 S 0.97198263829486 0.81250000000000 0.11536851063965 32.065 > 14 57 S 0.02801736170514 0.18750000000000 0.88463148936035 32.065 > 15 58 S 0.02801736170514 0.43750000000000 0.88463148936035 32.065 > 15 59 S 0.02801736170514 0.68750000000000 0.88463148936035 32.065 > 15 60 S 0.02801736170514 0.93750000000000 0.88463148936035 32.065 > 15 61 S 0.47198263829486 0.06250000000000 0.38463148936035 32.065 > 16 62 S 0.47198263829486 0.31250000000000 0.38463148936035 32.065 > 16 63 S 0.47198263829486 0.56250000000000 0.38463148936035 32.065 > 16 64 S 0.47198263829486 0.81250000000000 0.38463148936035 32.065 > 16 *65 S 0.78279464717738 0.18750000000000 0.76548964989694 32.065 > 17 66 S 0.78279464717738 0.43750000000000 0.76548964989694 32.065 > 17 67 S 0.78279464717738 0.68750000000000 0.76548964989694 32.065 > 17 68 S 0.78279464717738 0.93750000000000 0.76548964989694 32.065 > 17 69 S 0.71720535282262 0.06250000000000 0.26548964989694 32.065 > 18 70 S 0.71720535282262 0.31250000000000 0.26548964989694 32.065 > 18 71 S 0.71720535282262 0.56250000000000 0.26548964989694 32.065 > 18 72 S 0.71720535282262 0.81250000000000 0.26548964989694 32.065 > 18 73 S 0.28279464717738 0.18750000000000 0.73451035010306 32.065 > 19 74 S 0.28279464717738 0.43750000000000 0.73451035010306 32.065 > 19 75 S 0.28279464717738 0.68750000000000 0.73451035010306 32.065 > 19 76 S 0.28279464717738 0.93750000000000 0.73451035010306 32.065 > 19 77 S 0.21720535282262 0.06250000000000 0.23451035010306 32.065 > 20 78 S 0.21720535282262 0.31250000000000 0.23451035010306 32.065 > 20 79 S 0.21720535282262 0.56250000000000 0.23451035010306 32.065 > 20 80 S 0.21720535282262 0.81250000000000 0.23451035010306 32.065 > 20 *81 S 0.96387890789270 0.18750000000000 0.38253281543058 32.065 > 21 82 S 0.96387890789270 0.43750000000000 0.38253281543058 32.065 > 21 83 S 0.96387890789270 0.68750000000000 0.38253281543058 32.065 > 21 84 S 0.96387890789270 0.93750000000000 0.38253281543058 32.065 > 21 85 S 0.53612109210730 0.06250000000000 0.88253281543058 32.065 > 22 86 S 0.53612109210730 0.31250000000000 0.88253281543058 32.065 > 22 87 S 0.53612109210730 0.56250000000000 0.88253281543058 32.065 > 22 88 S 0.53612109210730 0.81250000000000 0.88253281543058 32.065 > 22 89 S 0.46387890789270 0.18750000000000 0.11746718456942 32.065 > 23 90 S 0.46387890789270 0.43750000000000 0.11746718456942 32.065 > 23 91 S 0.46387890789270 0.68750000000000 0.11746718456942 32.065 > 23 92 S 0.46387890789270 0.93750000000000 0.11746718456942 32.065 > 23 93 S 0.03612109210730 0.06250000000000 0.61746718456942 32.065 > 24 94 S 0.03612109210730 0.31250000000000 0.61746718456942 32.065 > 24 95 S 0.03612109210730 0.56250000000000 0.61746718456942 32.065 > 24 96 S 0.03612109210730 0.81250000000000 0.61746718456942 32.065 > 24 *97 S 0.74303423932802 0.18750000000000 0.02393331474109 32.065 > 25 98 S 0.74303423932802 0.43750000000000 0.02393331474109 32.065 > 25 99 S 0.74303423932802 0.68750000000000 0.02393331474109 32.065 > 25 100 S 0.74303423932802 0.93750000000000 0.02393331474109 32.065 > 25 101 S 0.75696576067198 0.06250000000000 0.52393331474109 32.065 > 26 102 S 0.75696576067198 0.31250000000000 0.52393331474109 32.065 > 26 103 S 0.75696576067198 0.56250000000000 0.52393331474109 32.065 > 26 104 S 0.75696576067198 0.81250000000000 0.52393331474109 32.065 > 26 105 S 0.24303423932802 0.18750000000000 0.47606668525890 32.065 > 27 106 S 0.24303423932802 0.43750000000000 0.47606668525890 32.065 > 27 107 S 0.24303423932802 0.68750000000000 0.47606668525890 32.065 > 27 108 S 0.24303423932802 0.93750000000000 0.47606668525890 32.065 > 27 109 S 0.25696576067198 0.06250000000000 0.97606668525891 32.065 > 28 110 S 0.25696576067198 0.31250000000000 0.97606668525891 32.065 > 28 111 S 0.25696576067198 0.56250000000000 0.97606668525891 32.065 > 28 112 S 0.25696576067198 0.81250000000000 0.97606668525891 32.065 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.7027465 0.0000000 0.0000000 0.0000000 7.3501726 0.0000000 0.0000000 0.0000000 6.4113274 -------------------------- Born effective charges -------------------------- 1 Yb 2.7725499 0.0000000 0.1119529 0.0000000 2.6943499 0.0000000 0.1163741 0.0000000 2.7942952 2 Yb 2.7725499 0.0000000 -0.1119529 0.0000000 2.6943499 0.0000000 -0.1163741 0.0000000 2.7942952 3 Yb 2.7725499 0.0000000 -0.1119529 0.0000000 2.6943499 0.0000000 -0.1163741 0.0000000 2.7942952 4 Yb 2.7725499 0.0000000 0.1119529 0.0000000 2.6943499 0.0000000 0.1163741 0.0000000 2.7942952 5 Er 4.0303443 0.0000000 -0.5656859 0.0000000 4.3945226 0.0000000 -0.5072626 0.0000000 3.0986412 6 Er 4.0303443 0.0000000 0.5656859 0.0000000 4.3945226 0.0000000 0.5072626 0.0000000 3.0986412 7 Er 4.0303443 0.0000000 0.5656859 0.0000000 4.3945226 0.0000000 0.5072626 0.0000000 3.0986412 8 Er 4.0303443 0.0000000 -0.5656859 0.0000000 4.3945226 0.0000000 -0.5072626 0.0000000 3.0986412 9 Er 3.6590913 0.0000000 0.4617069 0.0000000 4.5040269 0.0000000 0.4349602 0.0000000 3.5031644 10 Er 3.6590913 0.0000000 -0.4617069 0.0000000 4.5040269 0.0000000 -0.4349602 0.0000000 3.5031644 11 Er 3.6590913 0.0000000 -0.4617069 0.0000000 4.5040269 0.0000000 -0.4349602 0.0000000 3.5031644 12 Er 3.6590913 0.0000000 0.4617069 0.0000000 4.5040269 0.0000000 0.4349602 0.0000000 3.5031644 13 S -2.7010756 0.0000000 -0.5104762 0.0000000 -3.2587226 0.0000000 -0.3072013 0.0000000 -2.0351827 14 S -2.7010756 0.0000000 0.5104762 0.0000000 -3.2587226 0.0000000 0.3072013 0.0000000 -2.0351827 15 S -2.7010756 0.0000000 0.5104762 0.0000000 -3.2587226 0.0000000 0.3072013 0.0000000 -2.0351827 16 S -2.7010756 0.0000000 -0.5104762 0.0000000 -3.2587226 0.0000000 -0.3072013 0.0000000 -2.0351827 17 S -2.4386377 0.0000000 -0.0483134 0.0000000 -2.9138005 0.0000000 -0.0902025 0.0000000 -2.3936552 18 S -2.4386377 0.0000000 0.0483134 0.0000000 -2.9138005 0.0000000 0.0902025 0.0000000 -2.3936552 19 S -2.4386377 0.0000000 0.0483134 0.0000000 -2.9138005 0.0000000 0.0902025 0.0000000 -2.3936552 20 S -2.4386377 0.0000000 -0.0483134 0.0000000 -2.9138005 0.0000000 -0.0902025 0.0000000 -2.3936552 21 S -2.6486930 0.0000000 -0.3062913 0.0000000 -2.4321058 0.0000000 -0.3851846 0.0000000 -2.9295868 22 S -2.6486930 0.0000000 0.3062913 0.0000000 -2.4321058 0.0000000 0.3851846 0.0000000 -2.9295868 23 S -2.6486930 0.0000000 0.3062913 0.0000000 -2.4321058 0.0000000 0.3851846 0.0000000 -2.9295868 24 S -2.6486930 0.0000000 -0.3062913 0.0000000 -2.4321058 0.0000000 -0.3851846 0.0000000 -2.9295868 25 S -2.6735791 0.0000000 0.0430206 0.0000000 -2.9882704 0.0000000 0.1431625 0.0000000 -2.0376761 26 S -2.6735791 0.0000000 -0.0430206 0.0000000 -2.9882704 0.0000000 -0.1431625 0.0000000 -2.0376761 27 S -2.6735791 0.0000000 -0.0430206 0.0000000 -2.9882704 0.0000000 -0.1431625 0.0000000 -2.0376761 28 S -2.6735791 0.0000000 0.0430206 0.0000000 -2.9882704 0.0000000 0.1431625 0.0000000 -2.0376761 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1918 Number of blocks in projector: 1918 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 490 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 280 Use standard eigh solver. Tree of FC basis block matrices: - (1918, 1883), data: False |-- (280, 273), data: True |-- (280, 273), data: True |-- (280, 273), data: True |-- (294, 294), data: True |-- (294, 294), data: True |-- (490, 476), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 480 - Time: 3.075 Solver_block: 200 / 480 - Time: 3.076 Solver_block: 300 / 480 - Time: 3.075 Solver_block: 400 / 480 - Time: 3.076 Solver_block: 480 / 480 - Time: 2.490 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 14.844 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) 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 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 04:11:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:11:24]------------------------- 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 12.637955939999999 0.000000000000000 0.000000000000000 b 0.000000000000000 3.802583400000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.815271200000000 Atomic positions (fractional): 1 Yb 0.63184483938007 0.75000000000000 0.41706226646502 173.054 2 Yb 0.86815516061993 0.25000000000000 0.91706226646502 173.054 3 Yb 0.13184483938007 0.75000000000000 0.08293773353497 173.054 4 Yb 0.36815516061992 0.25000000000000 0.58293773353498 173.054 5 Er 0.89293180677268 0.75000000000000 0.58504368035384 167.259 6 Er 0.60706819322732 0.25000000000000 0.08504368035384 167.259 7 Er 0.39293180677268 0.75000000000000 0.91495631964616 167.259 8 Er 0.10706819322732 0.25000000000000 0.41495631964616 167.259 9 Er 0.85381641480087 0.75000000000000 0.20142521643674 167.259 10 Er 0.64618358519913 0.25000000000000 0.70142521643674 167.259 11 Er 0.35381641480087 0.75000000000000 0.29857478356326 167.259 12 Er 0.14618358519913 0.25000000000000 0.79857478356326 167.259 13 S 0.52801736170514 0.75000000000000 0.61536851063965 32.065 14 S 0.97198263829486 0.25000000000000 0.11536851063965 32.065 15 S 0.02801736170514 0.75000000000000 0.88463148936035 32.065 16 S 0.47198263829486 0.25000000000000 0.38463148936035 32.065 17 S 0.78279464717738 0.75000000000000 0.76548964989694 32.065 18 S 0.71720535282262 0.25000000000000 0.26548964989694 32.065 19 S 0.28279464717738 0.75000000000000 0.73451035010306 32.065 20 S 0.21720535282262 0.25000000000000 0.23451035010306 32.065 21 S 0.96387890789270 0.75000000000000 0.38253281543058 32.065 22 S 0.53612109210730 0.25000000000000 0.88253281543058 32.065 23 S 0.46387890789270 0.75000000000000 0.11746718456942 32.065 24 S 0.03612109210730 0.25000000000000 0.61746718456942 32.065 25 S 0.74303423932802 0.75000000000000 0.02393331474109 32.065 26 S 0.75696576067198 0.25000000000000 0.52393331474109 32.065 27 S 0.24303423932802 0.75000000000000 0.47606668525890 32.065 28 S 0.25696576067198 0.25000000000000 0.97606668525891 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.637955939999999 0.000000000000000 0.000000000000000 b 0.000000000000000 15.210333600000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.815271200000000 Atomic positions (fractional): 1 Yb 0.63184483938007 0.18750000000000 0.41706226646502 173.054 > 1 2 Yb 0.63184483938007 0.43750000000000 0.41706226646502 173.054 > 1 3 Yb 0.63184483938007 0.68750000000000 0.41706226646502 173.054 > 1 4 Yb 0.63184483938007 0.93750000000000 0.41706226646502 173.054 > 1 5 Yb 0.86815516061993 0.06250000000000 0.91706226646502 173.054 > 5 6 Yb 0.86815516061993 0.31250000000000 0.91706226646502 173.054 > 5 7 Yb 0.86815516061993 0.56250000000000 0.91706226646502 173.054 > 5 8 Yb 0.86815516061993 0.81250000000000 0.91706226646502 173.054 > 5 9 Yb 0.13184483938007 0.18750000000000 0.08293773353497 173.054 > 9 10 Yb 0.13184483938007 0.43750000000000 0.08293773353497 173.054 > 9 11 Yb 0.13184483938007 0.68750000000000 0.08293773353497 173.054 > 9 12 Yb 0.13184483938007 0.93750000000000 0.08293773353497 173.054 > 9 13 Yb 0.36815516061992 0.06250000000000 0.58293773353498 173.054 > 13 14 Yb 0.36815516061992 0.31250000000000 0.58293773353498 173.054 > 13 15 Yb 0.36815516061992 0.56250000000000 0.58293773353498 173.054 > 13 16 Yb 0.36815516061992 0.81250000000000 0.58293773353498 173.054 > 13 17 Er 0.89293180677268 0.18750000000000 0.58504368035384 167.259 > 17 18 Er 0.89293180677268 0.43750000000000 0.58504368035384 167.259 > 17 19 Er 0.89293180677268 0.68750000000000 0.58504368035384 167.259 > 17 20 Er 0.89293180677268 0.93750000000000 0.58504368035384 167.259 > 17 21 Er 0.60706819322732 0.06250000000000 0.08504368035384 167.259 > 21 22 Er 0.60706819322732 0.31250000000000 0.08504368035384 167.259 > 21 23 Er 0.60706819322732 0.56250000000000 0.08504368035384 167.259 > 21 24 Er 0.60706819322732 0.81250000000000 0.08504368035384 167.259 > 21 25 Er 0.39293180677268 0.18750000000000 0.91495631964616 167.259 > 25 26 Er 0.39293180677268 0.43750000000000 0.91495631964616 167.259 > 25 27 Er 0.39293180677268 0.68750000000000 0.91495631964616 167.259 > 25 28 Er 0.39293180677268 0.93750000000000 0.91495631964616 167.259 > 25 29 Er 0.10706819322732 0.06250000000000 0.41495631964616 167.259 > 29 30 Er 0.10706819322732 0.31250000000000 0.41495631964616 167.259 > 29 31 Er 0.10706819322732 0.56250000000000 0.41495631964616 167.259 > 29 32 Er 0.10706819322732 0.81250000000000 0.41495631964616 167.259 > 29 33 Er 0.85381641480087 0.18750000000000 0.20142521643674 167.259 > 33 34 Er 0.85381641480087 0.43750000000000 0.20142521643674 167.259 > 33 35 Er 0.85381641480087 0.68750000000000 0.20142521643674 167.259 > 33 36 Er 0.85381641480087 0.93750000000000 0.20142521643674 167.259 > 33 37 Er 0.64618358519913 0.06250000000000 0.70142521643674 167.259 > 37 38 Er 0.64618358519913 0.31250000000000 0.70142521643674 167.259 > 37 39 Er 0.64618358519913 0.56250000000000 0.70142521643674 167.259 > 37 40 Er 0.64618358519913 0.81250000000000 0.70142521643674 167.259 > 37 41 Er 0.35381641480087 0.18750000000000 0.29857478356326 167.259 > 41 42 Er 0.35381641480087 0.43750000000000 0.29857478356326 167.259 > 41 43 Er 0.35381641480087 0.68750000000000 0.29857478356326 167.259 > 41 44 Er 0.35381641480087 0.93750000000000 0.29857478356326 167.259 > 41 45 Er 0.14618358519913 0.06250000000000 0.79857478356326 167.259 > 45 46 Er 0.14618358519913 0.31250000000000 0.79857478356326 167.259 > 45 47 Er 0.14618358519913 0.56250000000000 0.79857478356326 167.259 > 45 48 Er 0.14618358519913 0.81250000000000 0.79857478356326 167.259 > 45 49 S 0.52801736170514 0.18750000000000 0.61536851063965 32.065 > 49 50 S 0.52801736170514 0.43750000000000 0.61536851063965 32.065 > 49 51 S 0.52801736170514 0.68750000000000 0.61536851063965 32.065 > 49 52 S 0.52801736170514 0.93750000000000 0.61536851063965 32.065 > 49 53 S 0.97198263829486 0.06250000000000 0.11536851063965 32.065 > 53 54 S 0.97198263829486 0.31250000000000 0.11536851063965 32.065 > 53 55 S 0.97198263829486 0.56250000000000 0.11536851063965 32.065 > 53 56 S 0.97198263829486 0.81250000000000 0.11536851063965 32.065 > 53 57 S 0.02801736170514 0.18750000000000 0.88463148936035 32.065 > 57 58 S 0.02801736170514 0.43750000000000 0.88463148936035 32.065 > 57 59 S 0.02801736170514 0.68750000000000 0.88463148936035 32.065 > 57 60 S 0.02801736170514 0.93750000000000 0.88463148936035 32.065 > 57 61 S 0.47198263829486 0.06250000000000 0.38463148936035 32.065 > 61 62 S 0.47198263829486 0.31250000000000 0.38463148936035 32.065 > 61 63 S 0.47198263829486 0.56250000000000 0.38463148936035 32.065 > 61 64 S 0.47198263829486 0.81250000000000 0.38463148936035 32.065 > 61 65 S 0.78279464717738 0.18750000000000 0.76548964989694 32.065 > 65 66 S 0.78279464717738 0.43750000000000 0.76548964989694 32.065 > 65 67 S 0.78279464717738 0.68750000000000 0.76548964989694 32.065 > 65 68 S 0.78279464717738 0.93750000000000 0.76548964989694 32.065 > 65 69 S 0.71720535282262 0.06250000000000 0.26548964989694 32.065 > 69 70 S 0.71720535282262 0.31250000000000 0.26548964989694 32.065 > 69 71 S 0.71720535282262 0.56250000000000 0.26548964989694 32.065 > 69 72 S 0.71720535282262 0.81250000000000 0.26548964989694 32.065 > 69 73 S 0.28279464717738 0.18750000000000 0.73451035010306 32.065 > 73 74 S 0.28279464717738 0.43750000000000 0.73451035010306 32.065 > 73 75 S 0.28279464717738 0.68750000000000 0.73451035010306 32.065 > 73 76 S 0.28279464717738 0.93750000000000 0.73451035010306 32.065 > 73 77 S 0.21720535282262 0.06250000000000 0.23451035010306 32.065 > 77 78 S 0.21720535282262 0.31250000000000 0.23451035010306 32.065 > 77 79 S 0.21720535282262 0.56250000000000 0.23451035010306 32.065 > 77 80 S 0.21720535282262 0.81250000000000 0.23451035010306 32.065 > 77 81 S 0.96387890789270 0.18750000000000 0.38253281543058 32.065 > 81 82 S 0.96387890789270 0.43750000000000 0.38253281543058 32.065 > 81 83 S 0.96387890789270 0.68750000000000 0.38253281543058 32.065 > 81 84 S 0.96387890789270 0.93750000000000 0.38253281543058 32.065 > 81 85 S 0.53612109210730 0.06250000000000 0.88253281543058 32.065 > 85 86 S 0.53612109210730 0.31250000000000 0.88253281543058 32.065 > 85 87 S 0.53612109210730 0.56250000000000 0.88253281543058 32.065 > 85 88 S 0.53612109210730 0.81250000000000 0.88253281543058 32.065 > 85 89 S 0.46387890789270 0.18750000000000 0.11746718456942 32.065 > 89 90 S 0.46387890789270 0.43750000000000 0.11746718456942 32.065 > 89 91 S 0.46387890789270 0.68750000000000 0.11746718456942 32.065 > 89 92 S 0.46387890789270 0.93750000000000 0.11746718456942 32.065 > 89 93 S 0.03612109210730 0.06250000000000 0.61746718456942 32.065 > 93 94 S 0.03612109210730 0.31250000000000 0.61746718456942 32.065 > 93 95 S 0.03612109210730 0.56250000000000 0.61746718456942 32.065 > 93 96 S 0.03612109210730 0.81250000000000 0.61746718456942 32.065 > 93 97 S 0.74303423932802 0.18750000000000 0.02393331474109 32.065 > 97 98 S 0.74303423932802 0.43750000000000 0.02393331474109 32.065 > 97 99 S 0.74303423932802 0.68750000000000 0.02393331474109 32.065 > 97 100 S 0.74303423932802 0.93750000000000 0.02393331474109 32.065 > 97 101 S 0.75696576067198 0.06250000000000 0.52393331474109 32.065 > 101 102 S 0.75696576067198 0.31250000000000 0.52393331474109 32.065 > 101 103 S 0.75696576067198 0.56250000000000 0.52393331474109 32.065 > 101 104 S 0.75696576067198 0.81250000000000 0.52393331474109 32.065 > 101 105 S 0.24303423932802 0.18750000000000 0.47606668525890 32.065 > 105 106 S 0.24303423932802 0.43750000000000 0.47606668525890 32.065 > 105 107 S 0.24303423932802 0.68750000000000 0.47606668525890 32.065 > 105 108 S 0.24303423932802 0.93750000000000 0.47606668525890 32.065 > 105 109 S 0.25696576067198 0.06250000000000 0.97606668525891 32.065 > 109 110 S 0.25696576067198 0.31250000000000 0.97606668525891 32.065 > 109 111 S 0.25696576067198 0.56250000000000 0.97606668525891 32.065 > 109 112 S 0.25696576067198 0.81250000000000 0.97606668525891 32.065 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.7027465 0.0000000 0.0000000 0.0000000 7.3501726 0.0000000 0.0000000 0.0000000 6.4113274 -------------------------- Born effective charges -------------------------- 1 Yb 2.7725499 0.0000000 0.1119529 0.0000000 2.6943499 0.0000000 0.1163741 0.0000000 2.7942952 2 Yb 2.7725499 0.0000000 -0.1119529 0.0000000 2.6943499 0.0000000 -0.1163741 0.0000000 2.7942952 3 Yb 2.7725499 0.0000000 -0.1119529 0.0000000 2.6943499 0.0000000 -0.1163741 0.0000000 2.7942952 4 Yb 2.7725499 0.0000000 0.1119529 0.0000000 2.6943499 0.0000000 0.1163741 0.0000000 2.7942952 5 Er 4.0303443 0.0000000 -0.5656859 0.0000000 4.3945226 0.0000000 -0.5072626 0.0000000 3.0986412 6 Er 4.0303443 0.0000000 0.5656859 0.0000000 4.3945226 0.0000000 0.5072626 0.0000000 3.0986412 7 Er 4.0303443 0.0000000 0.5656859 0.0000000 4.3945226 0.0000000 0.5072626 0.0000000 3.0986412 8 Er 4.0303443 0.0000000 -0.5656859 0.0000000 4.3945226 0.0000000 -0.5072626 0.0000000 3.0986412 9 Er 3.6590913 0.0000000 0.4617069 0.0000000 4.5040269 0.0000000 0.4349602 0.0000000 3.5031644 10 Er 3.6590913 0.0000000 -0.4617069 0.0000000 4.5040269 0.0000000 -0.4349602 0.0000000 3.5031644 11 Er 3.6590913 0.0000000 -0.4617069 0.0000000 4.5040269 0.0000000 -0.4349602 0.0000000 3.5031644 12 Er 3.6590913 0.0000000 0.4617069 0.0000000 4.5040269 0.0000000 0.4349602 0.0000000 3.5031644 13 S -2.7010756 0.0000000 -0.5104762 0.0000000 -3.2587226 0.0000000 -0.3072013 0.0000000 -2.0351827 14 S -2.7010756 0.0000000 0.5104762 0.0000000 -3.2587226 0.0000000 0.3072013 0.0000000 -2.0351827 15 S -2.7010756 0.0000000 0.5104762 0.0000000 -3.2587226 0.0000000 0.3072013 0.0000000 -2.0351827 16 S -2.7010756 0.0000000 -0.5104762 0.0000000 -3.2587226 0.0000000 -0.3072013 0.0000000 -2.0351827 17 S -2.4386377 0.0000000 -0.0483134 0.0000000 -2.9138005 0.0000000 -0.0902025 0.0000000 -2.3936552 18 S -2.4386377 0.0000000 0.0483134 0.0000000 -2.9138005 0.0000000 0.0902025 0.0000000 -2.3936552 19 S -2.4386377 0.0000000 0.0483134 0.0000000 -2.9138005 0.0000000 0.0902025 0.0000000 -2.3936552 20 S -2.4386377 0.0000000 -0.0483134 0.0000000 -2.9138005 0.0000000 -0.0902025 0.0000000 -2.3936552 21 S -2.6486930 0.0000000 -0.3062913 0.0000000 -2.4321058 0.0000000 -0.3851846 0.0000000 -2.9295868 22 S -2.6486930 0.0000000 0.3062913 0.0000000 -2.4321058 0.0000000 0.3851846 0.0000000 -2.9295868 23 S -2.6486930 0.0000000 0.3062913 0.0000000 -2.4321058 0.0000000 0.3851846 0.0000000 -2.9295868 24 S -2.6486930 0.0000000 -0.3062913 0.0000000 -2.4321058 0.0000000 -0.3851846 0.0000000 -2.9295868 25 S -2.6735791 0.0000000 0.0430206 0.0000000 -2.9882704 0.0000000 0.1431625 0.0000000 -2.0376761 26 S -2.6735791 0.0000000 -0.0430206 0.0000000 -2.9882704 0.0000000 -0.1431625 0.0000000 -2.0376761 27 S -2.6735791 0.0000000 -0.0430206 0.0000000 -2.9882704 0.0000000 -0.1431625 0.0000000 -2.0376761 28 S -2.6735791 0.0000000 0.0430206 0.0000000 -2.9882704 0.0000000 0.1431625 0.0000000 -2.0376761 ---------------------------------------------------------------------------- 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 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) 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 2026-01-09 04:11:49]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:11:49]------------------------- 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 12.637955939999999 0.000000000000000 0.000000000000000 b 0.000000000000000 3.802583400000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.815271200000000 Atomic positions (fractional): 1 Yb 0.63184483938007 0.75000000000000 0.41706226646502 173.054 2 Yb 0.86815516061993 0.25000000000000 0.91706226646502 173.054 3 Yb 0.13184483938007 0.75000000000000 0.08293773353497 173.054 4 Yb 0.36815516061992 0.25000000000000 0.58293773353498 173.054 5 Er 0.89293180677268 0.75000000000000 0.58504368035384 167.259 6 Er 0.60706819322732 0.25000000000000 0.08504368035384 167.259 7 Er 0.39293180677268 0.75000000000000 0.91495631964616 167.259 8 Er 0.10706819322732 0.25000000000000 0.41495631964616 167.259 9 Er 0.85381641480087 0.75000000000000 0.20142521643674 167.259 10 Er 0.64618358519913 0.25000000000000 0.70142521643674 167.259 11 Er 0.35381641480087 0.75000000000000 0.29857478356326 167.259 12 Er 0.14618358519913 0.25000000000000 0.79857478356326 167.259 13 S 0.52801736170514 0.75000000000000 0.61536851063965 32.065 14 S 0.97198263829486 0.25000000000000 0.11536851063965 32.065 15 S 0.02801736170514 0.75000000000000 0.88463148936035 32.065 16 S 0.47198263829486 0.25000000000000 0.38463148936035 32.065 17 S 0.78279464717738 0.75000000000000 0.76548964989694 32.065 18 S 0.71720535282262 0.25000000000000 0.26548964989694 32.065 19 S 0.28279464717738 0.75000000000000 0.73451035010306 32.065 20 S 0.21720535282262 0.25000000000000 0.23451035010306 32.065 21 S 0.96387890789270 0.75000000000000 0.38253281543058 32.065 22 S 0.53612109210730 0.25000000000000 0.88253281543058 32.065 23 S 0.46387890789270 0.75000000000000 0.11746718456942 32.065 24 S 0.03612109210730 0.25000000000000 0.61746718456942 32.065 25 S 0.74303423932802 0.75000000000000 0.02393331474109 32.065 26 S 0.75696576067198 0.25000000000000 0.52393331474109 32.065 27 S 0.24303423932802 0.75000000000000 0.47606668525890 32.065 28 S 0.25696576067198 0.25000000000000 0.97606668525891 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.637955939999999 0.000000000000000 0.000000000000000 b 0.000000000000000 15.210333600000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.815271200000000 Atomic positions (fractional): 1 Yb 0.63184483938007 0.18750000000000 0.41706226646502 173.054 > 1 2 Yb 0.63184483938007 0.43750000000000 0.41706226646502 173.054 > 1 3 Yb 0.63184483938007 0.68750000000000 0.41706226646502 173.054 > 1 4 Yb 0.63184483938007 0.93750000000000 0.41706226646502 173.054 > 1 5 Yb 0.86815516061993 0.06250000000000 0.91706226646502 173.054 > 5 6 Yb 0.86815516061993 0.31250000000000 0.91706226646502 173.054 > 5 7 Yb 0.86815516061993 0.56250000000000 0.91706226646502 173.054 > 5 8 Yb 0.86815516061993 0.81250000000000 0.91706226646502 173.054 > 5 9 Yb 0.13184483938007 0.18750000000000 0.08293773353497 173.054 > 9 10 Yb 0.13184483938007 0.43750000000000 0.08293773353497 173.054 > 9 11 Yb 0.13184483938007 0.68750000000000 0.08293773353497 173.054 > 9 12 Yb 0.13184483938007 0.93750000000000 0.08293773353497 173.054 > 9 13 Yb 0.36815516061992 0.06250000000000 0.58293773353498 173.054 > 13 14 Yb 0.36815516061992 0.31250000000000 0.58293773353498 173.054 > 13 15 Yb 0.36815516061992 0.56250000000000 0.58293773353498 173.054 > 13 16 Yb 0.36815516061992 0.81250000000000 0.58293773353498 173.054 > 13 17 Er 0.89293180677268 0.18750000000000 0.58504368035384 167.259 > 17 18 Er 0.89293180677268 0.43750000000000 0.58504368035384 167.259 > 17 19 Er 0.89293180677268 0.68750000000000 0.58504368035384 167.259 > 17 20 Er 0.89293180677268 0.93750000000000 0.58504368035384 167.259 > 17 21 Er 0.60706819322732 0.06250000000000 0.08504368035384 167.259 > 21 22 Er 0.60706819322732 0.31250000000000 0.08504368035384 167.259 > 21 23 Er 0.60706819322732 0.56250000000000 0.08504368035384 167.259 > 21 24 Er 0.60706819322732 0.81250000000000 0.08504368035384 167.259 > 21 25 Er 0.39293180677268 0.18750000000000 0.91495631964616 167.259 > 25 26 Er 0.39293180677268 0.43750000000000 0.91495631964616 167.259 > 25 27 Er 0.39293180677268 0.68750000000000 0.91495631964616 167.259 > 25 28 Er 0.39293180677268 0.93750000000000 0.91495631964616 167.259 > 25 29 Er 0.10706819322732 0.06250000000000 0.41495631964616 167.259 > 29 30 Er 0.10706819322732 0.31250000000000 0.41495631964616 167.259 > 29 31 Er 0.10706819322732 0.56250000000000 0.41495631964616 167.259 > 29 32 Er 0.10706819322732 0.81250000000000 0.41495631964616 167.259 > 29 33 Er 0.85381641480087 0.18750000000000 0.20142521643674 167.259 > 33 34 Er 0.85381641480087 0.43750000000000 0.20142521643674 167.259 > 33 35 Er 0.85381641480087 0.68750000000000 0.20142521643674 167.259 > 33 36 Er 0.85381641480087 0.93750000000000 0.20142521643674 167.259 > 33 37 Er 0.64618358519913 0.06250000000000 0.70142521643674 167.259 > 37 38 Er 0.64618358519913 0.31250000000000 0.70142521643674 167.259 > 37 39 Er 0.64618358519913 0.56250000000000 0.70142521643674 167.259 > 37 40 Er 0.64618358519913 0.81250000000000 0.70142521643674 167.259 > 37 41 Er 0.35381641480087 0.18750000000000 0.29857478356326 167.259 > 41 42 Er 0.35381641480087 0.43750000000000 0.29857478356326 167.259 > 41 43 Er 0.35381641480087 0.68750000000000 0.29857478356326 167.259 > 41 44 Er 0.35381641480087 0.93750000000000 0.29857478356326 167.259 > 41 45 Er 0.14618358519913 0.06250000000000 0.79857478356326 167.259 > 45 46 Er 0.14618358519913 0.31250000000000 0.79857478356326 167.259 > 45 47 Er 0.14618358519913 0.56250000000000 0.79857478356326 167.259 > 45 48 Er 0.14618358519913 0.81250000000000 0.79857478356326 167.259 > 45 49 S 0.52801736170514 0.18750000000000 0.61536851063965 32.065 > 49 50 S 0.52801736170514 0.43750000000000 0.61536851063965 32.065 > 49 51 S 0.52801736170514 0.68750000000000 0.61536851063965 32.065 > 49 52 S 0.52801736170514 0.93750000000000 0.61536851063965 32.065 > 49 53 S 0.97198263829486 0.06250000000000 0.11536851063965 32.065 > 53 54 S 0.97198263829486 0.31250000000000 0.11536851063965 32.065 > 53 55 S 0.97198263829486 0.56250000000000 0.11536851063965 32.065 > 53 56 S 0.97198263829486 0.81250000000000 0.11536851063965 32.065 > 53 57 S 0.02801736170514 0.18750000000000 0.88463148936035 32.065 > 57 58 S 0.02801736170514 0.43750000000000 0.88463148936035 32.065 > 57 59 S 0.02801736170514 0.68750000000000 0.88463148936035 32.065 > 57 60 S 0.02801736170514 0.93750000000000 0.88463148936035 32.065 > 57 61 S 0.47198263829486 0.06250000000000 0.38463148936035 32.065 > 61 62 S 0.47198263829486 0.31250000000000 0.38463148936035 32.065 > 61 63 S 0.47198263829486 0.56250000000000 0.38463148936035 32.065 > 61 64 S 0.47198263829486 0.81250000000000 0.38463148936035 32.065 > 61 65 S 0.78279464717738 0.18750000000000 0.76548964989694 32.065 > 65 66 S 0.78279464717738 0.43750000000000 0.76548964989694 32.065 > 65 67 S 0.78279464717738 0.68750000000000 0.76548964989694 32.065 > 65 68 S 0.78279464717738 0.93750000000000 0.76548964989694 32.065 > 65 69 S 0.71720535282262 0.06250000000000 0.26548964989694 32.065 > 69 70 S 0.71720535282262 0.31250000000000 0.26548964989694 32.065 > 69 71 S 0.71720535282262 0.56250000000000 0.26548964989694 32.065 > 69 72 S 0.71720535282262 0.81250000000000 0.26548964989694 32.065 > 69 73 S 0.28279464717738 0.18750000000000 0.73451035010306 32.065 > 73 74 S 0.28279464717738 0.43750000000000 0.73451035010306 32.065 > 73 75 S 0.28279464717738 0.68750000000000 0.73451035010306 32.065 > 73 76 S 0.28279464717738 0.93750000000000 0.73451035010306 32.065 > 73 77 S 0.21720535282262 0.06250000000000 0.23451035010306 32.065 > 77 78 S 0.21720535282262 0.31250000000000 0.23451035010306 32.065 > 77 79 S 0.21720535282262 0.56250000000000 0.23451035010306 32.065 > 77 80 S 0.21720535282262 0.81250000000000 0.23451035010306 32.065 > 77 81 S 0.96387890789270 0.18750000000000 0.38253281543058 32.065 > 81 82 S 0.96387890789270 0.43750000000000 0.38253281543058 32.065 > 81 83 S 0.96387890789270 0.68750000000000 0.38253281543058 32.065 > 81 84 S 0.96387890789270 0.93750000000000 0.38253281543058 32.065 > 81 85 S 0.53612109210730 0.06250000000000 0.88253281543058 32.065 > 85 86 S 0.53612109210730 0.31250000000000 0.88253281543058 32.065 > 85 87 S 0.53612109210730 0.56250000000000 0.88253281543058 32.065 > 85 88 S 0.53612109210730 0.81250000000000 0.88253281543058 32.065 > 85 89 S 0.46387890789270 0.18750000000000 0.11746718456942 32.065 > 89 90 S 0.46387890789270 0.43750000000000 0.11746718456942 32.065 > 89 91 S 0.46387890789270 0.68750000000000 0.11746718456942 32.065 > 89 92 S 0.46387890789270 0.93750000000000 0.11746718456942 32.065 > 89 93 S 0.03612109210730 0.06250000000000 0.61746718456942 32.065 > 93 94 S 0.03612109210730 0.31250000000000 0.61746718456942 32.065 > 93 95 S 0.03612109210730 0.56250000000000 0.61746718456942 32.065 > 93 96 S 0.03612109210730 0.81250000000000 0.61746718456942 32.065 > 93 97 S 0.74303423932802 0.18750000000000 0.02393331474109 32.065 > 97 98 S 0.74303423932802 0.43750000000000 0.02393331474109 32.065 > 97 99 S 0.74303423932802 0.68750000000000 0.02393331474109 32.065 > 97 100 S 0.74303423932802 0.93750000000000 0.02393331474109 32.065 > 97 101 S 0.75696576067198 0.06250000000000 0.52393331474109 32.065 > 101 102 S 0.75696576067198 0.31250000000000 0.52393331474109 32.065 > 101 103 S 0.75696576067198 0.56250000000000 0.52393331474109 32.065 > 101 104 S 0.75696576067198 0.81250000000000 0.52393331474109 32.065 > 101 105 S 0.24303423932802 0.18750000000000 0.47606668525890 32.065 > 105 106 S 0.24303423932802 0.43750000000000 0.47606668525890 32.065 > 105 107 S 0.24303423932802 0.68750000000000 0.47606668525890 32.065 > 105 108 S 0.24303423932802 0.93750000000000 0.47606668525890 32.065 > 105 109 S 0.25696576067198 0.06250000000000 0.97606668525891 32.065 > 109 110 S 0.25696576067198 0.31250000000000 0.97606668525891 32.065 > 109 111 S 0.25696576067198 0.56250000000000 0.97606668525891 32.065 > 109 112 S 0.25696576067198 0.81250000000000 0.97606668525891 32.065 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.7027465 0.0000000 0.0000000 0.0000000 7.3501726 0.0000000 0.0000000 0.0000000 6.4113274 -------------------------- Born effective charges -------------------------- 1 Yb 2.7725499 0.0000000 0.1119529 0.0000000 2.6943499 0.0000000 0.1163741 0.0000000 2.7942952 2 Yb 2.7725499 0.0000000 -0.1119529 0.0000000 2.6943499 0.0000000 -0.1163741 0.0000000 2.7942952 3 Yb 2.7725499 0.0000000 -0.1119529 0.0000000 2.6943499 0.0000000 -0.1163741 0.0000000 2.7942952 4 Yb 2.7725499 0.0000000 0.1119529 0.0000000 2.6943499 0.0000000 0.1163741 0.0000000 2.7942952 5 Er 4.0303443 0.0000000 -0.5656859 0.0000000 4.3945226 0.0000000 -0.5072626 0.0000000 3.0986412 6 Er 4.0303443 0.0000000 0.5656859 0.0000000 4.3945226 0.0000000 0.5072626 0.0000000 3.0986412 7 Er 4.0303443 0.0000000 0.5656859 0.0000000 4.3945226 0.0000000 0.5072626 0.0000000 3.0986412 8 Er 4.0303443 0.0000000 -0.5656859 0.0000000 4.3945226 0.0000000 -0.5072626 0.0000000 3.0986412 9 Er 3.6590913 0.0000000 0.4617069 0.0000000 4.5040269 0.0000000 0.4349602 0.0000000 3.5031644 10 Er 3.6590913 0.0000000 -0.4617069 0.0000000 4.5040269 0.0000000 -0.4349602 0.0000000 3.5031644 11 Er 3.6590913 0.0000000 -0.4617069 0.0000000 4.5040269 0.0000000 -0.4349602 0.0000000 3.5031644 12 Er 3.6590913 0.0000000 0.4617069 0.0000000 4.5040269 0.0000000 0.4349602 0.0000000 3.5031644 13 S -2.7010756 0.0000000 -0.5104762 0.0000000 -3.2587226 0.0000000 -0.3072013 0.0000000 -2.0351827 14 S -2.7010756 0.0000000 0.5104762 0.0000000 -3.2587226 0.0000000 0.3072013 0.0000000 -2.0351827 15 S -2.7010756 0.0000000 0.5104762 0.0000000 -3.2587226 0.0000000 0.3072013 0.0000000 -2.0351827 16 S -2.7010756 0.0000000 -0.5104762 0.0000000 -3.2587226 0.0000000 -0.3072013 0.0000000 -2.0351827 17 S -2.4386377 0.0000000 -0.0483134 0.0000000 -2.9138005 0.0000000 -0.0902025 0.0000000 -2.3936552 18 S -2.4386377 0.0000000 0.0483134 0.0000000 -2.9138005 0.0000000 0.0902025 0.0000000 -2.3936552 19 S -2.4386377 0.0000000 0.0483134 0.0000000 -2.9138005 0.0000000 0.0902025 0.0000000 -2.3936552 20 S -2.4386377 0.0000000 -0.0483134 0.0000000 -2.9138005 0.0000000 -0.0902025 0.0000000 -2.3936552 21 S -2.6486930 0.0000000 -0.3062913 0.0000000 -2.4321058 0.0000000 -0.3851846 0.0000000 -2.9295868 22 S -2.6486930 0.0000000 0.3062913 0.0000000 -2.4321058 0.0000000 0.3851846 0.0000000 -2.9295868 23 S -2.6486930 0.0000000 0.3062913 0.0000000 -2.4321058 0.0000000 0.3851846 0.0000000 -2.9295868 24 S -2.6486930 0.0000000 -0.3062913 0.0000000 -2.4321058 0.0000000 -0.3851846 0.0000000 -2.9295868 25 S -2.6735791 0.0000000 0.0430206 0.0000000 -2.9882704 0.0000000 0.1431625 0.0000000 -2.0376761 26 S -2.6735791 0.0000000 -0.0430206 0.0000000 -2.9882704 0.0000000 -0.1431625 0.0000000 -2.0376761 27 S -2.6735791 0.0000000 -0.0430206 0.0000000 -2.9882704 0.0000000 -0.1431625 0.0000000 -2.0376761 28 S -2.6735791 0.0000000 0.0430206 0.0000000 -2.9882704 0.0000000 0.1431625 0.0000000 -2.0376761 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 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: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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 1.146 ( 0.000 0.000 0.000) 0.000 1.246 ( 0.000 0.000 0.000) 0.000 1.512 ( 0.000 0.000 0.000) 0.000 1.549 ( 0.000 0.000 0.000) 0.000 1.633 ( 0.000 0.000 0.000) 0.000 1.672 ( 0.000 0.000 0.000) 0.000 1.731 ( 0.000 0.000 0.000) 0.000 1.806 ( 0.000 0.000 0.000) 0.000 1.879 ( 0.000 0.000 0.000) 0.000 1.909 ( 0.000 0.000 0.000) 0.000 1.931 ( 0.000 0.000 0.000) 0.000 1.938 ( 0.000 0.000 0.000) 0.000 1.938 ( 0.000 0.000 0.000) 0.000 1.988 ( 0.000 0.000 0.000) 0.000 2.028 ( 0.000 0.000 0.000) 0.000 2.198 ( 0.000 0.000 0.000) 0.000 2.209 ( 0.000 0.000 0.000) 0.000 2.411 ( 0.000 0.000 0.000) 0.000 2.436 ( 0.000 0.000 0.000) 0.000 2.471 ( 0.000 0.000 0.000) 0.000 2.505 ( 0.000 0.000 0.000) 0.000 2.769 ( 0.000 0.000 0.000) 0.000 2.819 ( 0.000 0.000 0.000) 0.000 2.890 ( 0.000 0.000 0.000) 0.000 2.952 ( 0.000 0.000 0.000) 0.000 3.184 ( 0.000 0.000 0.000) 0.000 3.225 ( 0.000 0.000 0.000) 0.000 3.433 ( 0.000 0.000 0.000) 0.000 3.578 ( 0.000 0.000 0.000) 0.000 3.664 ( 0.000 0.000 0.000) 0.000 3.692 ( 0.000 0.000 0.000) 0.000 3.892 ( 0.000 0.000 0.000) 0.000 4.413 ( 0.000 0.000 0.000) 0.000 4.869 ( 0.000 0.000 0.000) 0.000 5.094 ( 0.000 0.000 0.000) 0.000 5.410 ( 0.000 0.000 0.000) 0.000 5.605 ( 0.000 0.000 0.000) 0.000 5.763 ( 0.000 0.000 0.000) 0.000 5.858 ( 0.000 0.000 0.000) 0.000 5.911 ( 0.000 0.000 0.000) 0.000 5.912 ( 0.000 0.000 0.000) 0.000 5.962 ( 0.000 0.000 0.000) 0.000 5.991 ( 0.000 0.000 0.000) 0.000 6.149 ( 0.000 0.000 0.000) 0.000 6.242 ( 0.000 0.000 0.000) 0.000 6.334 ( 0.000 0.000 0.000) 0.000 6.348 ( 0.000 0.000 0.000) 0.000 6.350 ( 0.000 0.000 0.000) 0.000 6.364 ( 0.000 0.000 0.000) 0.000 6.532 ( 0.000 0.000 0.000) 0.000 6.689 ( 0.000 0.000 0.000) 0.000 6.734 ( 0.000 0.000 0.000) 0.000 6.936 ( 0.000 0.000 0.000) 0.000 7.010 ( 0.000 0.000 0.000) 0.000 7.040 ( 0.000 0.000 0.000) 0.000 7.084 ( 0.000 0.000 0.000) 0.000 7.125 ( 0.000 0.000 0.000) 0.000 7.127 ( 0.000 0.000 0.000) 0.000 7.129 ( 0.000 0.000 0.000) 0.000 7.171 ( 0.000 0.000 0.000) 0.000 7.237 ( 0.000 0.000 0.000) 0.000 7.262 ( 0.000 0.000 0.000) 0.000 7.299 ( 0.000 0.000 0.000) 0.000 7.336 ( 0.000 0.000 0.000) 0.000 7.517 ( 0.000 0.000 0.000) 0.000 7.584 ( 0.000 0.000 0.000) 0.000 7.635 ( 0.000 0.000 0.000) 0.000 7.995 ( 0.000 0.000 0.000) 0.000 8.019 ( 0.000 0.000 0.000) 0.000 8.021 ( 0.000 0.000 0.000) 0.000 8.473 ( 0.000 0.000 0.000) 0.000 8.636 ( 0.000 0.000 0.000) 0.000 8.907 ( 0.000 0.000 0.000) 0.000 8.977 ( 0.000 0.000 0.000) 0.000 8.984 ( 0.000 0.000 0.000) 0.000 9.251 ( 0.000 0.000 0.000) 0.000 9.265 ( 0.000 0.000 0.000) 0.000 9.329 ( 0.000 0.000 0.000) 0.000 9.519 ( 0.000 0.000 0.000) 0.000 9.593 ( 0.000 0.000 0.000) 0.000 9.666 ( 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: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 0.471 ( 22.771 0.000 0.000) 22.771 0.540 ( 26.531 0.000 0.000) 26.531 0.750 ( 36.051 0.000 0.000) 36.051 1.187 ( -8.128 0.000 0.000) 8.128 1.219 ( 5.987 0.000 0.000) 5.987 1.348 ( -6.167 0.000 0.000) 6.167 1.488 ( -16.972 0.000 0.000) 16.972 1.541 ( 3.222 0.000 0.000) 3.222 1.597 ( -13.574 0.000 0.000) 13.574 1.614 ( -4.122 0.000 0.000) 4.122 1.764 ( -12.251 0.000 0.000) 12.251 1.792 ( -4.708 0.000 0.000) 4.708 1.905 ( -4.625 0.000 0.000) 4.625 1.919 ( 12.143 0.000 0.000) 12.143 1.922 ( 6.020 0.000 0.000) 6.020 2.099 ( 9.550 0.000 0.000) 9.550 2.144 ( 7.870 0.000 0.000) 7.870 2.163 ( 10.065 0.000 0.000) 10.065 2.188 ( -1.805 0.000 0.000) 1.805 2.260 ( 3.752 0.000 0.000) 3.752 2.387 ( -2.142 0.000 0.000) 2.142 2.417 ( -1.844 0.000 0.000) 1.844 2.433 ( -27.402 0.000 0.000) 27.402 2.466 ( -3.916 0.000 0.000) 3.916 2.629 ( 8.088 0.000 0.000) 8.088 2.700 ( -9.277 0.000 0.000) 9.277 2.837 ( -1.113 0.000 0.000) 1.113 2.947 ( 7.592 0.000 0.000) 7.592 3.180 ( 1.208 0.000 0.000) 1.208 3.364 ( -5.944 0.000 0.000) 5.944 3.556 ( 6.046 0.000 0.000) 6.046 3.635 ( -2.013 0.000 0.000) 2.013 3.661 ( 8.246 0.000 0.000) 8.246 3.742 ( 1.659 0.000 0.000) 1.659 3.914 ( 3.807 0.000 0.000) 3.807 4.341 ( -7.417 0.000 0.000) 7.417 4.914 ( 4.216 0.000 0.000) 4.216 5.114 ( -3.982 0.000 0.000) 3.982 5.416 ( 0.918 0.000 0.000) 0.918 5.539 ( -4.744 0.000 0.000) 4.744 5.785 ( 2.055 0.000 0.000) 2.055 5.873 ( 0.965 0.000 0.000) 0.965 5.894 ( -1.307 0.000 0.000) 1.307 5.970 ( -1.991 0.000 0.000) 1.991 6.037 ( 10.211 0.000 0.000) 10.211 6.163 ( 1.250 0.000 0.000) 1.250 6.227 ( -1.367 0.000 0.000) 1.367 6.335 ( -1.620 0.000 0.000) 1.620 6.342 ( 0.812 0.000 0.000) 0.812 6.352 ( 0.137 0.000 0.000) 0.137 6.361 ( -0.273 0.000 0.000) 0.273 6.466 ( -5.759 0.000 0.000) 5.759 6.714 ( 2.599 0.000 0.000) 2.599 6.766 ( 2.742 0.000 0.000) 2.742 6.918 ( -1.668 0.000 0.000) 1.668 6.937 ( -3.900 0.000 0.000) 3.900 7.031 ( -0.448 0.000 0.000) 0.448 7.040 ( 2.355 0.000 0.000) 2.355 7.057 ( -1.655 0.000 0.000) 1.655 7.117 ( -0.965 0.000 0.000) 0.965 7.155 ( 1.948 0.000 0.000) 1.948 7.155 ( 1.903 0.000 0.000) 1.903 7.233 ( -0.351 0.000 0.000) 0.351 7.253 ( -0.914 0.000 0.000) 0.914 7.304 ( 0.508 0.000 0.000) 0.508 7.330 ( -0.535 0.000 0.000) 0.535 7.483 ( 3.551 0.000 0.000) 3.551 7.574 ( -0.863 0.000 0.000) 0.863 7.623 ( -0.418 0.000 0.000) 0.418 7.838 ( -9.311 0.000 0.000) 9.311 8.043 ( 2.377 0.000 0.000) 2.377 8.107 ( 2.272 0.000 0.000) 2.272 8.350 ( 3.284 0.000 0.000) 3.284 8.461 ( -1.389 0.000 0.000) 1.389 8.752 ( 0.847 0.000 0.000) 0.847 8.865 ( -5.565 0.000 0.000) 5.565 9.057 ( 2.664 0.000 0.000) 2.664 9.124 ( -1.109 0.000 0.000) 1.109 9.283 ( 2.711 0.000 0.000) 2.711 9.345 ( 0.777 0.000 0.000) 0.777 9.530 ( 0.947 0.000 0.000) 0.947 9.575 ( -1.310 0.000 0.000) 1.310 9.688 ( 1.760 0.000 0.000) 1.760 9.757 ( -1.157 0.000 0.000) 1.157 ======================= Grid point 2 (3/63) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 0.881 ( -17.911 0.000 0.000) 17.911 0.881 ( 17.911 0.000 0.000) 17.911 1.033 ( -22.623 0.000 0.000) 22.623 1.033 ( 22.623 0.000 0.000) 22.623 1.356 ( -6.620 0.000 0.000) 6.620 1.356 ( 6.620 0.000 0.000) 6.620 1.413 ( -24.230 0.000 0.000) 24.230 1.413 ( 24.230 0.000 0.000) 24.230 1.446 ( -9.981 0.000 0.000) 9.981 1.446 ( 9.981 0.000 0.000) 9.981 1.802 ( -21.038 0.000 0.000) 21.038 1.802 ( 21.038 0.000 0.000) 21.038 1.809 ( -4.181 0.000 0.000) 4.181 1.809 ( 4.181 0.000 0.000) 4.181 2.035 ( -4.735 0.000 0.000) 4.735 2.035 ( 4.735 0.000 0.000) 4.735 2.255 ( -2.715 0.000 0.000) 2.715 2.255 ( 2.715 0.000 0.000) 2.715 2.265 ( -3.321 0.000 0.000) 3.321 2.265 ( 3.321 0.000 0.000) 3.321 2.353 ( -7.103 0.000 0.000) 7.103 2.353 ( 7.103 0.000 0.000) 7.103 2.372 ( -1.995 0.000 0.000) 1.995 2.372 ( 1.995 0.000 0.000) 1.995 2.584 ( -2.127 0.000 0.000) 2.127 2.584 ( 2.127 0.000 0.000) 2.127 2.997 ( -8.123 0.000 0.000) 8.123 2.997 ( 8.123 0.000 0.000) 8.123 3.220 ( -6.957 0.000 0.000) 6.957 3.220 ( 6.957 0.000 0.000) 6.957 3.573 ( -2.410 0.000 0.000) 2.410 3.573 ( 2.410 0.000 0.000) 2.410 3.775 ( -0.183 0.000 0.000) 0.183 3.775 ( 0.183 0.000 0.000) 0.183 4.123 ( -13.842 0.000 0.000) 13.842 4.123 ( 13.842 0.000 0.000) 13.842 5.016 ( -5.550 0.000 0.000) 5.550 5.016 ( 5.550 0.000 0.000) 5.550 5.456 ( -3.234 0.000 0.000) 3.234 5.456 ( 3.234 0.000 0.000) 3.234 5.837 ( -2.884 0.000 0.000) 2.884 5.837 ( 2.884 0.000 0.000) 2.884 5.922 ( -2.536 0.000 0.000) 2.536 5.922 ( 2.536 0.000 0.000) 2.536 6.194 ( -1.804 0.000 0.000) 1.804 6.194 ( 1.804 0.000 0.000) 1.804 6.240 ( -8.837 0.000 0.000) 8.837 6.240 ( 8.837 0.000 0.000) 8.837 6.356 ( -0.261 0.000 0.000) 0.261 6.356 ( 0.261 0.000 0.000) 0.261 6.371 ( -2.573 0.000 0.000) 2.573 6.371 ( 2.573 0.000 0.000) 2.573 6.780 ( -2.797 0.000 0.000) 2.797 6.780 ( 2.797 0.000 0.000) 2.797 6.884 ( -0.573 0.000 0.000) 0.573 6.884 ( 0.573 0.000 0.000) 0.573 7.033 ( -0.667 0.000 0.000) 0.667 7.033 ( 0.667 0.000 0.000) 0.667 7.087 ( -2.101 0.000 0.000) 2.101 7.087 ( 2.101 0.000 0.000) 2.101 7.179 ( -0.091 0.000 0.000) 0.091 7.179 ( 0.091 0.000 0.000) 0.091 7.233 ( -0.692 0.000 0.000) 0.692 7.233 ( 0.692 0.000 0.000) 0.692 7.317 ( -0.737 0.000 0.000) 0.737 7.317 ( 0.737 0.000 0.000) 0.737 7.550 ( -2.007 0.000 0.000) 2.007 7.550 ( 2.007 0.000 0.000) 2.007 7.671 ( -6.345 0.000 0.000) 6.345 7.671 ( 6.345 0.000 0.000) 6.345 8.099 ( -2.494 0.000 0.000) 2.494 8.099 ( 2.494 0.000 0.000) 2.494 8.416 ( -2.988 0.000 0.000) 2.988 8.416 ( 2.988 0.000 0.000) 2.988 8.784 ( -2.593 0.000 0.000) 2.593 8.784 ( 2.593 0.000 0.000) 2.593 9.097 ( -1.595 0.000 0.000) 1.595 9.097 ( 1.595 0.000 0.000) 1.595 9.334 ( -1.902 0.000 0.000) 1.902 9.334 ( 1.902 0.000 0.000) 1.902 9.551 ( -1.145 0.000 0.000) 1.145 9.551 ( 1.145 0.000 0.000) 1.145 9.725 ( -1.877 0.000 0.000) 1.877 9.725 ( 1.877 0.000 0.000) 1.877 ======================= Grid point 5 (4/63) ======================= q-point: ( 0.00 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 0.399 ( 0.000 20.315 0.000) 20.315 0.547 ( 0.000 26.846 0.000) 26.846 0.962 ( 0.000 45.933 0.000) 45.933 1.278 ( 0.000 3.355 0.000) 3.355 1.390 ( 0.000 19.598 0.000) 19.598 1.548 ( 0.000 3.690 0.000) 3.690 1.586 ( 0.000 3.661 0.000) 3.661 1.686 ( 0.000 2.347 0.000) 2.347 1.710 ( 0.000 5.261 0.000) 5.261 1.769 ( 0.000 2.214 0.000) 2.214 1.806 ( 0.000 0.455 0.000) 0.455 1.866 ( 0.000 0.521 0.000) 0.521 1.878 ( 0.000 -0.441 0.000) 0.441 1.952 ( 0.000 4.976 0.000) 4.976 1.997 ( 0.000 4.503 0.000) 4.503 2.129 ( 0.000 12.033 0.000) 12.033 2.144 ( 0.000 12.644 0.000) 12.644 2.179 ( 0.000 -2.085 0.000) 2.085 2.188 ( 0.000 13.817 0.000) 13.817 2.207 ( 0.000 1.469 0.000) 1.469 2.448 ( 0.000 3.803 0.000) 3.803 2.458 ( 0.000 1.395 0.000) 1.395 2.532 ( 0.000 6.093 0.000) 6.093 2.618 ( 0.000 11.816 0.000) 11.816 2.804 ( 0.000 1.235 0.000) 1.235 2.850 ( 0.000 5.244 0.000) 5.244 2.899 ( 0.000 1.240 0.000) 1.240 2.986 ( 0.000 3.251 0.000) 3.251 3.234 ( 0.000 5.105 0.000) 5.105 3.243 ( 0.000 2.102 0.000) 2.102 3.430 ( 0.000 -0.246 0.000) 0.246 3.546 ( 0.000 -3.177 0.000) 3.177 3.651 ( 0.000 -1.117 0.000) 1.117 3.666 ( 0.000 -2.520 0.000) 2.520 3.848 ( 0.000 -3.982 0.000) 3.982 4.370 ( 0.000 -4.222 0.000) 4.222 4.873 ( 0.000 0.483 0.000) 0.483 5.074 ( 0.000 -1.573 0.000) 1.573 5.398 ( 0.000 -1.090 0.000) 1.090 5.516 ( 0.000 -5.346 0.000) 5.346 5.813 ( 0.000 -3.905 0.000) 3.905 5.850 ( 0.000 -2.346 0.000) 2.346 6.023 ( 0.000 20.543 0.000) 20.543 6.159 ( 0.000 12.261 0.000) 12.261 6.191 ( 0.000 14.935 0.000) 14.935 6.233 ( 0.000 4.130 0.000) 4.130 6.289 ( 0.000 1.013 0.000) 1.013 6.331 ( 0.000 2.555 0.000) 2.555 6.369 ( 0.000 4.096 0.000) 4.096 6.424 ( 0.000 5.021 0.000) 5.021 6.472 ( 0.000 9.322 0.000) 9.322 6.535 ( 0.000 1.120 0.000) 1.120 6.703 ( 0.000 2.688 0.000) 2.688 6.758 ( 0.000 2.327 0.000) 2.327 6.845 ( 0.000 -2.160 0.000) 2.160 6.927 ( 0.000 -0.542 0.000) 0.542 7.026 ( 0.000 1.531 0.000) 1.531 7.051 ( 0.000 -1.521 0.000) 1.521 7.146 ( 0.000 -0.092 0.000) 0.092 7.171 ( 0.000 1.846 0.000) 1.846 7.173 ( 0.000 4.602 0.000) 4.602 7.233 ( 0.000 8.492 0.000) 8.492 7.287 ( 0.000 2.301 0.000) 2.301 7.304 ( 0.000 6.439 0.000) 6.439 7.374 ( 0.000 3.654 0.000) 3.654 7.385 ( 0.000 8.169 0.000) 8.169 7.539 ( 0.000 2.386 0.000) 2.386 7.581 ( 0.000 -0.255 0.000) 0.255 7.646 ( 0.000 1.309 0.000) 1.309 8.015 ( 0.000 -0.379 0.000) 0.379 8.016 ( 0.000 2.160 0.000) 2.160 8.051 ( 0.000 2.995 0.000) 2.995 8.444 ( 0.000 -2.591 0.000) 2.591 8.605 ( 0.000 -2.830 0.000) 2.830 8.886 ( 0.000 -2.054 0.000) 2.054 8.930 ( 0.000 -4.346 0.000) 4.346 8.943 ( 0.000 -3.946 0.000) 3.946 9.209 ( 0.000 -4.110 0.000) 4.110 9.235 ( 0.000 -2.694 0.000) 2.694 9.273 ( 0.000 -5.421 0.000) 5.421 9.394 ( 0.000 -3.863 0.000) 3.863 9.513 ( 0.000 -7.447 0.000) 7.447 9.515 ( 0.000 -0.299 0.000) 0.299 9.608 ( 0.000 -5.488 0.000) 5.488 ======================= Grid point 6 (5/63) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 0.603 ( 16.345 12.163 0.000) 20.374 0.717 ( 16.181 17.382 0.000) 23.748 1.176 ( 1.244 14.048 0.000) 14.103 1.257 ( 11.261 23.337 0.000) 25.911 1.390 ( -6.075 6.797 0.000) 9.117 1.424 ( -2.663 12.177 0.000) 12.465 1.536 ( -9.387 1.261 0.000) 9.471 1.575 ( -8.962 9.153 0.000) 12.810 1.595 ( 2.745 4.329 0.000) 5.126 1.793 ( -0.227 9.645 0.000) 9.648 1.793 ( -9.673 3.484 0.000) 10.281 1.897 ( 9.719 -0.032 0.000) 9.719 1.908 ( 2.998 1.751 0.000) 3.472 1.963 ( -3.922 11.260 0.000) 11.924 2.067 ( -3.281 9.432 0.000) 9.986 2.081 ( 9.041 0.982 0.000) 9.094 2.203 ( -0.170 3.482 0.000) 3.486 2.216 ( 8.042 1.203 0.000) 8.132 2.268 ( 6.310 9.409 0.000) 11.329 2.278 ( 4.851 5.711 0.000) 7.493 2.406 ( -5.066 3.046 0.000) 5.911 2.425 ( -2.751 0.747 0.000) 2.851 2.510 ( -3.684 5.131 0.000) 6.316 2.548 ( -23.103 9.873 0.000) 25.124 2.724 ( 5.088 9.471 0.000) 10.751 2.749 ( -6.622 5.190 0.000) 8.414 2.855 ( 0.252 2.408 0.000) 2.421 2.961 ( 6.074 1.882 0.000) 6.359 3.207 ( 1.301 2.939 0.000) 3.214 3.363 ( -5.590 0.229 0.000) 5.595 3.528 ( 4.092 -2.661 0.000) 4.881 3.561 ( -0.452 -4.906 0.000) 4.927 3.647 ( 6.350 -1.395 0.000) 6.502 3.702 ( 2.574 -3.278 0.000) 4.168 3.893 ( 5.702 -1.818 0.000) 5.985 4.302 ( -6.910 -3.750 0.000) 7.862 4.912 ( 3.674 -0.023 0.000) 3.674 5.067 ( -1.839 -2.429 0.000) 3.047 5.402 ( 0.665 -1.170 0.000) 1.346 5.485 ( -2.660 -3.858 0.000) 4.686 5.852 ( 2.487 -3.133 0.000) 4.000 5.863 ( 1.031 -0.447 0.000) 1.124 6.058 ( 2.166 16.096 0.000) 16.241 6.121 ( -2.640 15.848 0.000) 16.066 6.199 ( 1.242 10.197 0.000) 10.273 6.267 ( 3.566 7.553 0.000) 8.353 6.274 ( -1.436 1.325 0.000) 1.954 6.339 ( 0.709 3.386 0.000) 3.460 6.365 ( -0.399 3.769 0.000) 3.790 6.439 ( 1.368 6.174 0.000) 6.324 6.452 ( -2.195 9.286 0.000) 9.542 6.516 ( -2.191 3.563 0.000) 4.183 6.720 ( 1.731 1.946 0.000) 2.605 6.773 ( 0.920 0.821 0.000) 1.233 6.840 ( -0.149 -2.065 0.000) 2.071 6.902 ( -2.104 -0.783 0.000) 2.245 7.030 ( 0.367 -0.157 0.000) 0.399 7.050 ( -0.296 -1.047 0.000) 1.088 7.152 ( 0.747 3.469 0.000) 3.548 7.174 ( 0.004 4.846 0.000) 4.846 7.191 ( 1.803 2.452 0.000) 3.044 7.238 ( 0.349 7.886 0.000) 7.894 7.279 ( -0.758 2.611 0.000) 2.719 7.293 ( -1.027 5.845 0.000) 5.935 7.366 ( -0.783 6.305 0.000) 6.353 7.370 ( -0.392 3.701 0.000) 3.722 7.557 ( 1.993 4.867 0.000) 5.259 7.570 ( -0.813 -0.273 0.000) 0.857 7.635 ( -1.191 1.302 0.000) 1.765 7.864 ( -9.223 2.778 0.000) 9.633 8.046 ( 3.020 -0.160 0.000) 3.024 8.130 ( 1.986 2.084 0.000) 2.879 8.439 ( -0.506 -1.841 0.000) 1.909 8.495 ( -6.849 5.205 0.000) 8.603 8.781 ( -2.747 2.626 0.000) 3.800 8.839 ( -4.575 -2.400 0.000) 5.166 9.008 ( 2.865 -4.612 0.000) 5.429 9.112 ( -3.383 -1.169 0.000) 3.579 9.236 ( 2.216 -4.580 0.000) 5.088 9.287 ( 0.678 -5.544 0.000) 5.585 9.494 ( 1.473 -3.849 0.000) 4.121 9.514 ( 0.060 -6.015 0.000) 6.015 9.592 ( 3.874 -10.013 0.000) 10.736 9.612 ( 0.387 -6.773 0.000) 6.784 ======================= Grid point 7 (6/63) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 0.929 ( -14.035 6.085 0.000) 15.298 0.929 ( 14.035 6.085 0.000) 15.298 1.118 ( -18.749 6.952 0.000) 19.996 1.118 ( 18.749 6.952 0.000) 19.996 1.368 ( -4.301 4.111 0.000) 5.950 1.368 ( 4.301 4.111 0.000) 5.950 1.577 ( -12.222 10.959 0.000) 16.415 1.577 ( 12.222 10.959 0.000) 16.415 1.659 ( -8.660 15.696 0.000) 17.927 1.659 ( 8.660 15.696 0.000) 17.927 1.916 ( -20.780 13.230 0.000) 24.634 1.916 ( 20.780 13.230 0.000) 24.634 1.934 ( -5.029 9.311 0.000) 10.583 1.934 ( 5.029 9.311 0.000) 10.583 2.026 ( -5.158 0.511 0.000) 5.183 2.026 ( 5.158 0.511 0.000) 5.183 2.260 ( -7.209 2.019 0.000) 7.486 2.260 ( 7.209 2.019 0.000) 7.486 2.315 ( -4.044 2.248 0.000) 4.627 2.315 ( 4.044 2.248 0.000) 4.627 2.389 ( -0.190 2.444 0.000) 2.451 2.389 ( 0.190 2.444 0.000) 2.451 2.399 ( -6.258 5.383 0.000) 8.255 2.399 ( 6.258 5.383 0.000) 8.255 2.674 ( -1.613 9.102 0.000) 9.243 2.674 ( 1.613 9.102 0.000) 9.243 3.008 ( -6.124 1.701 0.000) 6.355 3.008 ( 6.124 1.701 0.000) 6.355 3.239 ( -5.191 2.229 0.000) 5.649 3.239 ( 5.191 2.229 0.000) 5.649 3.531 ( -1.305 -3.814 0.000) 4.031 3.531 ( 1.305 -3.814 0.000) 4.031 3.735 ( -0.101 -3.898 0.000) 3.900 3.735 ( 0.101 -3.898 0.000) 3.900 4.103 ( -12.552 -1.937 0.000) 12.701 4.103 ( 12.552 -1.937 0.000) 12.701 4.999 ( -4.502 -1.209 0.000) 4.661 4.999 ( 4.502 -1.209 0.000) 4.661 5.432 ( -2.312 -1.976 0.000) 3.042 5.432 ( 2.312 -1.976 0.000) 3.042 5.877 ( -0.018 -0.779 0.000) 0.780 5.877 ( 0.018 -0.779 0.000) 0.780 6.084 ( -1.075 16.172 0.000) 16.208 6.084 ( 1.075 16.172 0.000) 16.208 6.237 ( -2.176 3.041 0.000) 3.739 6.237 ( 2.176 3.041 0.000) 3.739 6.352 ( -1.256 1.785 0.000) 2.182 6.352 ( 1.256 1.785 0.000) 2.182 6.372 ( -5.274 11.110 0.000) 12.298 6.372 ( 5.274 11.110 0.000) 12.298 6.471 ( -1.891 7.347 0.000) 7.586 6.471 ( 1.891 7.347 0.000) 7.586 6.763 ( -1.996 -0.099 0.000) 1.999 6.763 ( 1.996 -0.099 0.000) 1.999 6.858 ( -2.015 -0.804 0.000) 2.169 6.858 ( 2.015 -0.804 0.000) 2.169 7.040 ( -0.586 -0.851 0.000) 1.033 7.040 ( 0.586 -0.851 0.000) 1.033 7.169 ( -0.628 5.994 0.000) 6.027 7.169 ( 0.628 5.994 0.000) 6.027 7.229 ( -1.591 3.766 0.000) 4.089 7.229 ( 1.591 3.766 0.000) 4.089 7.274 ( -0.597 5.104 0.000) 5.139 7.274 ( 0.597 5.104 0.000) 5.139 7.363 ( -0.221 4.328 0.000) 4.334 7.363 ( 0.221 4.328 0.000) 4.334 7.564 ( -0.517 1.552 0.000) 1.636 7.564 ( 0.517 1.552 0.000) 1.636 7.694 ( -7.122 2.695 0.000) 7.615 7.694 ( 7.122 2.695 0.000) 7.615 8.114 ( -2.998 0.924 0.000) 3.137 8.114 ( 2.998 0.924 0.000) 3.137 8.433 ( -0.474 1.418 0.000) 1.495 8.433 ( 0.474 1.418 0.000) 1.495 8.777 ( -1.567 -0.400 0.000) 1.617 8.777 ( 1.567 -0.400 0.000) 1.617 9.060 ( -2.436 -3.550 0.000) 4.305 9.060 ( 2.436 -3.550 0.000) 4.305 9.278 ( -1.604 -5.381 0.000) 5.615 9.278 ( 1.604 -5.381 0.000) 5.615 9.512 ( -0.430 -3.706 0.000) 3.731 9.512 ( 0.430 -3.706 0.000) 3.731 9.619 ( -0.110 -9.234 0.000) 9.234 9.619 ( 0.110 -9.234 0.000) 9.234 ======================= Grid point 10 (7/63) ======================= q-point: ( 0.00 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 0.812 ( 0.000 20.062 0.000) 20.062 1.074 ( 0.000 24.771 0.000) 24.771 1.359 ( 0.000 5.484 0.000) 5.484 1.648 ( 0.000 5.449 0.000) 5.449 1.669 ( 0.000 5.317 0.000) 5.317 1.694 ( 0.000 7.078 0.000) 7.078 1.799 ( 0.000 3.946 0.000) 3.946 1.830 ( 0.000 4.869 0.000) 4.869 1.836 ( 0.000 2.628 0.000) 2.628 1.838 ( 0.000 33.798 0.000) 33.798 1.859 ( 0.000 13.388 0.000) 13.388 1.878 ( 0.000 0.177 0.000) 0.177 1.916 ( 0.000 8.494 0.000) 8.494 2.058 ( 0.000 4.508 0.000) 4.508 2.074 ( 0.000 4.396 0.000) 4.396 2.140 ( 0.000 -1.341 0.000) 1.341 2.273 ( 0.000 3.671 0.000) 3.671 2.366 ( 0.000 9.731 0.000) 9.731 2.391 ( 0.000 8.791 0.000) 8.791 2.472 ( 0.000 9.050 0.000) 9.050 2.496 ( 0.000 2.823 0.000) 2.823 2.588 ( 0.000 12.256 0.000) 12.256 2.784 ( 0.000 20.132 0.000) 20.132 2.879 ( 0.000 7.983 0.000) 7.983 2.950 ( 0.000 19.415 0.000) 19.415 2.962 ( 0.000 5.137 0.000) 5.137 2.988 ( 0.000 7.328 0.000) 7.328 3.079 ( 0.000 5.945 0.000) 5.945 3.313 ( 0.000 3.933 0.000) 3.933 3.389 ( 0.000 9.549 0.000) 9.549 3.433 ( 0.000 0.993 0.000) 0.993 3.450 ( 0.000 -6.112 0.000) 6.112 3.591 ( 0.000 -4.894 0.000) 4.894 3.644 ( 0.000 1.967 0.000) 1.967 3.750 ( 0.000 -4.905 0.000) 4.905 4.246 ( 0.000 -7.863 0.000) 7.863 4.893 ( 0.000 1.651 0.000) 1.651 5.046 ( 0.000 -1.030 0.000) 1.030 5.369 ( 0.000 -1.756 0.000) 1.756 5.410 ( 0.000 -5.207 0.000) 5.207 5.761 ( 0.000 -1.358 0.000) 1.358 5.829 ( 0.000 0.078 0.000) 0.078 6.209 ( 0.000 -3.372 0.000) 3.372 6.255 ( 0.000 -3.030 0.000) 3.030 6.379 ( 0.000 8.365 0.000) 8.365 6.427 ( 0.000 0.072 0.000) 0.072 6.434 ( 0.000 1.553 0.000) 1.553 6.452 ( 0.000 18.012 0.000) 18.012 6.484 ( 0.000 8.931 0.000) 8.931 6.541 ( 0.000 12.371 0.000) 12.371 6.635 ( 0.000 7.428 0.000) 7.428 6.683 ( 0.000 10.620 0.000) 10.620 6.793 ( 0.000 -2.375 0.000) 2.375 6.819 ( 0.000 6.667 0.000) 6.667 6.823 ( 0.000 3.695 0.000) 3.695 6.925 ( 0.000 0.488 0.000) 0.488 7.043 ( 0.000 1.719 0.000) 1.719 7.071 ( 0.000 2.942 0.000) 2.942 7.123 ( 0.000 -1.355 0.000) 1.355 7.241 ( 0.000 3.667 0.000) 3.667 7.303 ( 0.000 6.643 0.000) 6.643 7.352 ( 0.000 5.394 0.000) 5.394 7.440 ( 0.000 11.112 0.000) 11.112 7.467 ( 0.000 8.291 0.000) 8.291 7.471 ( 0.000 5.365 0.000) 5.365 7.580 ( 0.000 0.457 0.000) 0.457 7.599 ( 0.000 10.427 0.000) 10.427 7.629 ( 0.000 8.227 0.000) 8.227 7.704 ( 0.000 5.007 0.000) 5.007 8.009 ( 0.000 0.038 0.000) 0.038 8.085 ( 0.000 4.182 0.000) 4.182 8.134 ( 0.000 4.574 0.000) 4.574 8.395 ( 0.000 -0.976 0.000) 0.976 8.537 ( 0.000 -3.511 0.000) 3.511 8.825 ( 0.000 -5.185 0.000) 5.185 8.828 ( 0.000 -7.345 0.000) 7.345 8.829 ( 0.000 -3.493 0.000) 3.493 9.090 ( 0.000 -7.496 0.000) 7.496 9.121 ( 0.000 -9.245 0.000) 9.245 9.175 ( 0.000 -2.491 0.000) 2.491 9.283 ( 0.000 -6.744 0.000) 6.744 9.325 ( 0.000 -10.156 0.000) 10.156 9.466 ( 0.000 -7.813 0.000) 7.813 9.504 ( 0.000 -0.990 0.000) 0.990 ======================= Grid point 11 (8/63) ======================= q-point: ( 0.25 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 0.907 ( 8.758 16.625 0.000) 18.791 1.126 ( 5.714 21.203 0.000) 21.959 1.295 ( -6.630 6.449 0.000) 9.249 1.547 ( -6.062 8.893 0.000) 10.763 1.573 ( -10.455 5.078 0.000) 11.623 1.616 ( -8.639 6.572 0.000) 10.854 1.670 ( 0.190 7.652 0.000) 7.654 1.849 ( -1.247 8.059 0.000) 8.155 1.888 ( -2.731 6.802 0.000) 7.330 1.905 ( 4.078 1.311 0.000) 4.284 1.918 ( 3.929 2.321 0.000) 4.563 1.949 ( 5.489 7.529 0.000) 9.317 2.007 ( 13.749 32.034 0.000) 34.860 2.113 ( 11.821 3.278 0.000) 12.267 2.120 ( -1.765 -0.056 0.000) 1.766 2.221 ( 3.742 1.705 0.000) 4.112 2.250 ( -6.815 11.872 0.000) 13.689 2.338 ( 6.815 3.496 0.000) 7.659 2.436 ( -1.056 4.441 0.000) 4.565 2.462 ( -1.080 4.861 0.000) 4.979 2.470 ( -1.929 5.238 0.000) 5.582 2.546 ( -1.766 16.107 0.000) 16.204 2.746 ( -4.253 18.480 0.000) 18.963 2.815 ( -16.510 15.336 0.000) 22.534 2.917 ( 1.531 11.101 0.000) 11.206 2.942 ( -1.314 9.088 0.000) 9.183 3.015 ( 5.638 15.753 0.000) 16.732 3.052 ( 2.086 7.592 0.000) 7.873 3.306 ( 1.334 6.040 0.000) 6.186 3.383 ( -3.584 2.028 0.000) 4.118 3.453 ( -0.844 -5.750 0.000) 5.812 3.464 ( -0.284 -2.305 0.000) 2.323 3.605 ( 0.025 -2.737 0.000) 2.737 3.607 ( 1.307 -6.040 0.000) 6.180 3.861 ( 8.841 -0.648 0.000) 8.865 4.194 ( -5.180 -6.723 0.000) 8.487 4.921 ( 2.583 1.022 0.000) 2.778 5.032 ( -1.597 -1.063 0.000) 1.918 5.372 ( 0.372 -1.835 0.000) 1.872 5.402 ( -0.732 -4.304 0.000) 4.365 5.796 ( 2.770 -2.009 0.000) 3.422 5.838 ( 0.636 -0.753 0.000) 0.985 6.210 ( 0.185 -3.230 0.000) 3.235 6.243 ( -1.085 -2.992 0.000) 3.182 6.394 ( 1.113 9.826 0.000) 9.889 6.399 ( -0.913 7.757 0.000) 7.811 6.421 ( -0.353 0.419 0.000) 0.548 6.459 ( -1.524 9.693 0.000) 9.812 6.527 ( 4.632 10.875 0.000) 11.820 6.583 ( 3.052 10.900 0.000) 11.319 6.642 ( 0.391 8.371 0.000) 8.380 6.670 ( -1.610 10.280 0.000) 10.406 6.785 ( 0.189 0.058 0.000) 0.198 6.816 ( -0.389 5.281 0.000) 5.296 6.842 ( 1.119 2.247 0.000) 2.510 6.903 ( -1.902 1.237 0.000) 2.269 7.044 ( -0.035 1.500 0.000) 1.500 7.047 ( -1.104 1.842 0.000) 2.147 7.178 ( 4.292 -0.238 0.000) 4.298 7.253 ( 1.212 3.377 0.000) 3.587 7.296 ( -0.616 5.840 0.000) 5.873 7.338 ( -1.836 4.724 0.000) 5.068 7.441 ( -0.225 10.050 0.000) 10.052 7.447 ( -1.431 8.108 0.000) 8.234 7.464 ( -0.031 4.940 0.000) 4.940 7.551 ( -3.687 11.029 0.000) 11.629 7.585 ( 0.964 2.998 0.000) 3.149 7.676 ( 4.455 6.783 0.000) 8.115 7.696 ( -1.727 6.100 0.000) 6.340 7.959 ( -8.289 6.468 0.000) 10.514 8.041 ( 3.139 -0.148 0.000) 3.142 8.172 ( -0.266 1.305 0.000) 1.332 8.411 ( 1.561 -0.140 0.000) 1.568 8.508 ( -2.610 -1.915 0.000) 3.237 8.783 ( -1.473 -2.886 0.000) 3.240 8.806 ( -1.786 -1.031 0.000) 2.063 8.886 ( 3.621 -6.701 0.000) 7.617 9.082 ( -5.941 -1.326 0.000) 6.088 9.106 ( 1.167 -8.072 0.000) 8.156 9.132 ( 0.597 -9.374 0.000) 9.393 9.346 ( 2.141 -9.702 0.000) 9.935 9.353 ( 4.127 -8.470 0.000) 9.422 9.456 ( -1.065 -7.796 0.000) 7.868 9.470 ( -2.944 -3.387 0.000) 4.487 ======================= Grid point 12 (9/63) ======================= q-point: (-0.50 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 1.112 ( -10.781 10.931 0.000) 15.353 1.112 ( 10.781 10.931 0.000) 15.353 1.310 ( -12.226 11.914 0.000) 17.071 1.310 ( 12.226 11.914 0.000) 17.071 1.514 ( -1.371 9.600 0.000) 9.697 1.514 ( 1.371 9.600 0.000) 9.697 1.730 ( -5.460 6.109 0.000) 8.194 1.730 ( 5.460 6.109 0.000) 8.194 1.950 ( -1.214 4.285 0.000) 4.454 1.950 ( 1.214 4.285 0.000) 4.454 1.986 ( -1.773 5.040 0.000) 5.343 1.986 ( 1.773 5.040 0.000) 5.343 2.107 ( -2.378 6.926 0.000) 7.322 2.107 ( 2.378 6.926 0.000) 7.322 2.271 ( -2.961 4.403 0.000) 5.306 2.271 ( 2.961 4.403 0.000) 5.306 2.351 ( -6.519 2.948 0.000) 7.154 2.351 ( 6.519 2.948 0.000) 7.154 2.423 ( -8.765 17.621 0.000) 19.681 2.423 ( 8.765 17.621 0.000) 19.681 2.457 ( -1.794 9.148 0.000) 9.322 2.457 ( 1.794 9.148 0.000) 9.322 2.635 ( -5.257 16.547 0.000) 17.362 2.635 ( 5.257 16.547 0.000) 17.362 2.928 ( -0.150 14.768 0.000) 14.769 2.928 ( 0.150 14.768 0.000) 14.769 3.100 ( -0.476 7.770 0.000) 7.784 3.100 ( 0.476 7.770 0.000) 7.784 3.325 ( -1.080 6.641 0.000) 6.729 3.325 ( 1.080 6.641 0.000) 6.729 3.432 ( -0.190 -5.509 0.000) 5.512 3.432 ( 0.190 -5.509 0.000) 5.512 3.622 ( -0.199 -7.007 0.000) 7.010 3.622 ( 0.199 -7.007 0.000) 7.010 4.049 ( -9.097 -3.264 0.000) 9.665 4.049 ( 9.097 -3.264 0.000) 9.665 4.982 ( -3.198 -0.246 0.000) 3.207 4.982 ( 3.198 -0.246 0.000) 3.207 5.385 ( -0.887 -2.679 0.000) 2.822 5.385 ( 0.887 -2.679 0.000) 2.822 5.838 ( -0.981 -1.990 0.000) 2.219 5.838 ( 0.981 -1.990 0.000) 2.219 6.221 ( -0.959 -2.993 0.000) 3.143 6.221 ( 0.959 -2.993 0.000) 3.143 6.398 ( -0.474 7.111 0.000) 7.127 6.398 ( 0.474 7.111 0.000) 7.127 6.432 ( -1.241 7.446 0.000) 7.548 6.432 ( 1.241 7.446 0.000) 7.548 6.614 ( -3.832 10.134 0.000) 10.835 6.614 ( 3.832 10.134 0.000) 10.835 6.634 ( -1.618 9.845 0.000) 9.977 6.634 ( 1.618 9.845 0.000) 9.977 6.802 ( -1.019 2.754 0.000) 2.937 6.802 ( 1.019 2.754 0.000) 2.937 6.865 ( -1.572 1.648 0.000) 2.278 6.865 ( 1.572 1.648 0.000) 2.278 7.040 ( -0.237 1.565 0.000) 1.582 7.040 ( 0.237 1.565 0.000) 1.582 7.265 ( -3.601 2.705 0.000) 4.504 7.265 ( 3.601 2.705 0.000) 4.504 7.285 ( -2.141 2.514 0.000) 3.302 7.285 ( 2.141 2.514 0.000) 3.302 7.432 ( -0.160 8.561 0.000) 8.562 7.432 ( 0.160 8.561 0.000) 8.562 7.488 ( -2.395 8.124 0.000) 8.469 7.488 ( 2.395 8.124 0.000) 8.469 7.632 ( -3.559 5.834 0.000) 6.834 7.632 ( 3.559 5.834 0.000) 6.834 7.799 ( -7.436 7.694 0.000) 10.700 7.799 ( 7.436 7.694 0.000) 10.700 8.119 ( -4.157 -0.410 0.000) 4.177 8.119 ( 4.157 -0.410 0.000) 4.177 8.453 ( -2.592 0.158 0.000) 2.597 8.453 ( 2.592 0.158 0.000) 2.597 8.777 ( -0.837 -0.066 0.000) 0.839 8.777 ( 0.837 -0.066 0.000) 0.839 8.972 ( -5.004 -4.084 0.000) 6.459 8.972 ( 5.004 -4.084 0.000) 6.459 9.129 ( -0.875 -8.930 0.000) 8.973 9.129 ( 0.875 -8.930 0.000) 8.973 9.401 ( -2.510 -9.581 0.000) 9.905 9.401 ( 2.510 -9.581 0.000) 9.905 9.424 ( -1.688 -6.260 0.000) 6.484 9.424 ( 1.688 -6.260 0.000) 6.484 ======================= Grid point 15 (10/63) ======================= q-point: ( 0.00 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 1.195 ( 0.000 17.531 0.000) 17.531 1.482 ( 0.000 6.375 0.000) 6.375 1.532 ( 0.000 19.992 0.000) 19.992 1.748 ( 0.000 3.525 0.000) 3.525 1.751 ( 0.000 4.815 0.000) 4.815 1.846 ( 0.000 7.521 0.000) 7.521 1.861 ( 0.000 1.204 0.000) 1.204 1.880 ( 0.000 2.013 0.000) 2.013 1.936 ( 0.000 6.658 0.000) 6.658 1.978 ( 0.000 9.172 0.000) 9.172 1.998 ( 0.000 6.295 0.000) 6.295 2.034 ( 0.000 5.069 0.000) 5.069 2.106 ( 0.000 -0.083 0.000) 0.083 2.139 ( 0.000 3.924 0.000) 3.924 2.227 ( 0.000 7.152 0.000) 7.152 2.320 ( 0.000 1.402 0.000) 1.402 2.376 ( 0.000 7.079 0.000) 7.079 2.484 ( 0.000 3.043 0.000) 3.043 2.506 ( 0.000 3.631 0.000) 3.631 2.555 ( 0.000 1.534 0.000) 1.534 2.760 ( 0.000 27.920 0.000) 27.920 2.819 ( 0.000 6.235 0.000) 6.235 3.057 ( 0.000 2.211 0.000) 2.211 3.071 ( 0.000 4.384 0.000) 4.384 3.179 ( 0.000 15.688 0.000) 15.688 3.229 ( 0.000 9.047 0.000) 9.047 3.241 ( 0.000 8.888 0.000) 8.888 3.293 ( 0.000 10.580 0.000) 10.580 3.343 ( 0.000 0.772 0.000) 0.772 3.384 ( 0.000 12.911 0.000) 12.911 3.483 ( 0.000 -3.487 0.000) 3.487 3.495 ( 0.000 5.051 0.000) 5.051 3.496 ( 0.000 -2.793 0.000) 2.793 3.762 ( 0.000 9.673 0.000) 9.673 3.794 ( 0.000 12.371 0.000) 12.371 4.073 ( 0.000 -8.023 0.000) 8.023 4.939 ( 0.000 2.803 0.000) 2.803 5.033 ( 0.000 -0.265 0.000) 0.265 5.307 ( 0.000 -4.931 0.000) 4.931 5.330 ( 0.000 -2.051 0.000) 2.051 5.754 ( 0.000 0.575 0.000) 0.575 5.848 ( 0.000 1.763 0.000) 1.763 6.142 ( 0.000 -2.919 0.000) 2.919 6.186 ( 0.000 -3.549 0.000) 3.549 6.409 ( 0.000 -1.908 0.000) 1.908 6.413 ( 0.000 -0.824 0.000) 0.824 6.494 ( 0.000 3.551 0.000) 3.551 6.587 ( 0.000 2.499 0.000) 2.499 6.694 ( 0.000 -1.494 0.000) 1.494 6.727 ( 0.000 7.850 0.000) 7.850 6.750 ( 0.000 5.447 0.000) 5.447 6.817 ( 0.000 4.319 0.000) 4.319 6.883 ( 0.000 8.421 0.000) 8.421 6.892 ( 0.000 3.450 0.000) 3.450 6.911 ( 0.000 4.552 0.000) 4.552 6.952 ( 0.000 2.192 0.000) 2.192 7.103 ( 0.000 -0.370 0.000) 0.370 7.143 ( 0.000 6.683 0.000) 6.683 7.146 ( 0.000 4.362 0.000) 4.362 7.296 ( 0.000 1.861 0.000) 1.861 7.366 ( 0.000 1.718 0.000) 1.718 7.518 ( 0.000 5.626 0.000) 5.626 7.551 ( 0.000 2.355 0.000) 2.355 7.592 ( 0.000 4.024 0.000) 4.024 7.633 ( 0.000 6.627 0.000) 6.627 7.660 ( 0.000 9.461 0.000) 9.461 7.732 ( 0.000 5.077 0.000) 5.077 7.835 ( 0.000 5.764 0.000) 5.764 7.878 ( 0.000 12.114 0.000) 12.114 8.036 ( 0.000 3.377 0.000) 3.377 8.134 ( 0.000 0.390 0.000) 0.390 8.197 ( 0.000 0.726 0.000) 0.726 8.462 ( 0.000 7.199 0.000) 7.199 8.465 ( 0.000 -3.930 0.000) 3.930 8.654 ( 0.000 -9.584 0.000) 9.584 8.751 ( 0.000 -3.671 0.000) 3.671 8.757 ( 0.000 -1.031 0.000) 1.031 8.915 ( 0.000 -9.466 0.000) 9.466 8.918 ( 0.000 -10.256 0.000) 10.256 9.136 ( 0.000 -7.477 0.000) 7.477 9.145 ( 0.000 -6.818 0.000) 6.818 9.158 ( 0.000 0.890 0.000) 0.890 9.316 ( 0.000 -6.649 0.000) 6.649 9.468 ( 0.000 -2.654 0.000) 2.654 ======================= Grid point 16 (11/63) ======================= q-point: ( 0.25 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 1.238 ( 4.146 15.611 0.000) 16.152 1.442 ( -3.891 7.792 0.000) 8.709 1.532 ( 0.482 18.012 0.000) 18.018 1.675 ( -5.720 6.018 0.000) 8.303 1.739 ( -1.435 8.148 0.000) 8.274 1.771 ( -4.808 7.766 0.000) 9.134 1.821 ( -0.055 7.119 0.000) 7.119 1.928 ( 2.320 2.930 0.000) 3.737 1.944 ( -4.324 4.839 0.000) 6.489 1.962 ( 4.785 2.609 0.000) 5.450 2.014 ( -1.235 6.383 0.000) 6.501 2.079 ( 0.296 2.136 0.000) 2.156 2.157 ( 2.496 4.271 0.000) 4.947 2.174 ( 10.804 3.166 0.000) 11.259 2.284 ( 0.447 3.572 0.000) 3.600 2.358 ( -3.154 4.140 0.000) 5.205 2.382 ( 6.947 1.900 0.000) 7.202 2.405 ( -4.215 2.812 0.000) 5.067 2.536 ( -3.331 1.978 0.000) 3.874 2.539 ( 0.421 3.714 0.000) 3.738 2.796 ( 4.484 28.042 0.000) 28.399 2.816 ( 2.151 6.935 0.000) 7.261 3.029 ( -3.261 4.810 0.000) 5.811 3.076 ( -2.780 7.432 0.000) 7.934 3.210 ( 3.338 17.936 0.000) 18.244 3.226 ( -1.044 14.335 0.000) 14.373 3.228 ( -0.431 6.935 0.000) 6.948 3.284 ( 0.385 0.876 0.000) 0.957 3.339 ( -0.196 1.538 0.000) 1.550 3.380 ( -0.761 10.317 0.000) 10.345 3.471 ( -0.618 -2.147 0.000) 2.234 3.481 ( -1.099 -3.045 0.000) 3.238 3.518 ( 1.561 8.802 0.000) 8.939 3.647 ( -5.751 12.808 0.000) 14.040 3.900 ( 5.191 5.304 0.000) 7.422 4.049 ( -2.358 -6.614 0.000) 7.021 4.955 ( 1.461 2.258 0.000) 2.689 5.022 ( -1.125 0.011 0.000) 1.125 5.312 ( 0.525 -4.480 0.000) 4.511 5.329 ( -0.125 -2.388 0.000) 2.391 5.777 ( 2.040 0.198 0.000) 2.050 5.842 ( -0.666 1.249 0.000) 1.416 6.144 ( 0.254 -2.975 0.000) 2.986 6.176 ( -0.959 -3.428 0.000) 3.560 6.408 ( -0.047 -1.508 0.000) 1.509 6.411 ( -0.161 -0.766 0.000) 0.783 6.519 ( 2.201 3.255 0.000) 3.929 6.589 ( -0.257 2.408 0.000) 2.422 6.719 ( 2.452 -0.861 0.000) 2.598 6.739 ( 1.384 7.410 0.000) 7.538 6.779 ( 2.645 5.297 0.000) 5.921 6.811 ( -0.645 4.816 0.000) 4.859 6.869 ( -3.259 2.733 0.000) 4.253 6.881 ( -0.520 7.286 0.000) 7.304 6.910 ( 1.489 4.753 0.000) 4.981 6.962 ( 0.065 4.126 0.000) 4.127 7.102 ( -0.592 3.425 0.000) 3.476 7.127 ( -1.334 5.660 0.000) 5.816 7.165 ( 3.135 -0.784 0.000) 3.231 7.309 ( 1.054 2.149 0.000) 2.394 7.357 ( -0.932 1.712 0.000) 1.949 7.418 ( -7.358 0.673 0.000) 7.389 7.561 ( 0.052 4.722 0.000) 4.722 7.573 ( -1.181 4.412 0.000) 4.567 7.647 ( 1.731 10.579 0.000) 10.720 7.714 ( 3.739 7.732 0.000) 8.588 7.750 ( -0.482 7.048 0.000) 7.064 7.809 ( -0.978 6.548 0.000) 6.620 7.893 ( 1.764 10.971 0.000) 11.112 8.053 ( 1.713 1.679 0.000) 2.398 8.080 ( -4.857 4.118 0.000) 6.368 8.170 ( -2.652 -1.205 0.000) 2.913 8.451 ( -0.610 3.875 0.000) 3.923 8.459 ( -0.552 -2.836 0.000) 2.890 8.674 ( 1.894 -8.224 0.000) 8.439 8.743 ( -0.849 -4.291 0.000) 4.375 8.824 ( 5.888 1.326 0.000) 6.036 8.920 ( 0.383 -9.885 0.000) 9.892 8.925 ( 0.561 -10.741 0.000) 10.755 9.073 ( -4.473 -0.256 0.000) 4.481 9.167 ( 2.099 -7.125 0.000) 7.427 9.199 ( 1.959 -5.883 0.000) 6.200 9.314 ( -0.130 -6.005 0.000) 6.006 9.412 ( -4.936 -2.756 0.000) 5.653 ======================= Grid point 17 (12/63) ======================= q-point: (-0.50 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 1.342 ( -5.739 11.373 0.000) 12.739 1.342 ( 5.739 11.373 0.000) 12.739 1.571 ( -3.818 12.901 0.000) 13.454 1.571 ( 3.818 12.901 0.000) 13.454 1.722 ( -0.322 9.751 0.000) 9.757 1.722 ( 0.322 9.751 0.000) 9.757 1.858 ( -3.491 6.736 0.000) 7.587 1.858 ( 3.491 6.736 0.000) 7.587 1.981 ( -2.506 2.705 0.000) 3.687 1.981 ( 2.506 2.705 0.000) 3.687 2.049 ( -3.407 1.544 0.000) 3.741 2.049 ( 3.407 1.544 0.000) 3.741 2.246 ( -5.686 4.581 0.000) 7.302 2.246 ( 5.686 4.581 0.000) 7.302 2.316 ( -2.118 2.393 0.000) 3.196 2.316 ( 2.118 2.393 0.000) 3.196 2.398 ( -7.128 1.771 0.000) 7.345 2.398 ( 7.128 1.771 0.000) 7.345 2.507 ( -3.358 2.982 0.000) 4.491 2.507 ( 3.358 2.982 0.000) 4.491 2.918 ( -5.051 8.702 0.000) 10.062 2.918 ( 5.051 8.702 0.000) 10.062 2.944 ( -7.149 20.252 0.000) 21.476 2.944 ( 7.149 20.252 0.000) 21.476 3.217 ( -0.380 8.123 0.000) 8.132 3.217 ( 0.380 8.123 0.000) 8.132 3.282 ( -1.980 8.664 0.000) 8.887 3.282 ( 1.980 8.664 0.000) 8.887 3.350 ( -1.519 4.043 0.000) 4.319 3.350 ( 1.519 4.043 0.000) 4.319 3.467 ( -0.246 -2.696 0.000) 2.708 3.467 ( 0.246 -2.696 0.000) 2.708 3.560 ( -3.058 12.569 0.000) 12.935 3.560 ( 3.058 12.569 0.000) 12.935 3.987 ( -3.728 -1.839 0.000) 4.156 3.987 ( 3.728 -1.839 0.000) 4.156 4.990 ( -1.907 1.023 0.000) 2.164 4.990 ( 1.907 1.023 0.000) 2.164 5.323 ( -0.463 -3.378 0.000) 3.410 5.323 ( 0.463 -3.378 0.000) 3.410 5.818 ( -1.791 0.281 0.000) 1.813 5.818 ( 1.791 0.281 0.000) 1.813 6.155 ( -0.918 -3.154 0.000) 3.284 6.155 ( 0.918 -3.154 0.000) 3.284 6.409 ( -0.105 -0.973 0.000) 0.979 6.409 ( 0.105 -0.973 0.000) 0.979 6.565 ( -2.055 2.768 0.000) 3.448 6.565 ( 2.055 2.768 0.000) 3.448 6.767 ( -0.054 3.859 0.000) 3.860 6.767 ( 0.054 3.859 0.000) 3.860 6.804 ( -1.934 3.438 0.000) 3.945 6.804 ( 1.934 3.438 0.000) 3.945 6.843 ( -3.245 5.267 0.000) 6.186 6.843 ( 3.245 5.267 0.000) 6.186 6.944 ( -1.682 5.492 0.000) 5.744 6.944 ( 1.682 5.492 0.000) 5.744 7.102 ( -0.860 4.181 0.000) 4.269 7.102 ( 0.860 4.181 0.000) 4.269 7.270 ( -6.946 -1.409 0.000) 7.087 7.270 ( 6.946 -1.409 0.000) 7.087 7.333 ( -1.346 1.922 0.000) 2.346 7.333 ( 1.346 1.922 0.000) 2.346 7.560 ( -0.132 4.635 0.000) 4.637 7.560 ( 0.132 4.635 0.000) 4.637 7.700 ( -3.230 10.900 0.000) 11.369 7.700 ( 3.230 10.900 0.000) 11.369 7.780 ( -2.675 7.138 0.000) 7.622 7.780 ( 2.675 7.138 0.000) 7.622 7.971 ( -5.526 8.129 0.000) 9.829 7.971 ( 5.526 8.129 0.000) 9.829 8.105 ( -3.401 -0.908 0.000) 3.520 8.105 ( 3.401 -0.908 0.000) 3.520 8.449 ( -0.351 -0.239 0.000) 0.424 8.449 ( 0.351 -0.239 0.000) 0.424 8.715 ( -1.927 -5.875 0.000) 6.183 8.715 ( 1.927 -5.875 0.000) 6.183 8.921 ( -0.889 -8.690 0.000) 8.735 8.921 ( 0.889 -8.690 0.000) 8.735 8.966 ( -5.795 0.506 0.000) 5.817 8.966 ( 5.795 0.506 0.000) 5.817 9.211 ( -1.329 -7.917 0.000) 8.028 9.211 ( 1.329 -7.917 0.000) 8.028 9.326 ( -2.320 -3.881 0.000) 4.522 9.326 ( 2.320 -3.881 0.000) 4.522 ======================= Grid point 20 (13/63) ======================= q-point: ( 0.00 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 1.516 ( 0.000 14.190 0.000) 14.190 1.607 ( 0.000 5.721 0.000) 5.721 1.812 ( 0.000 2.472 0.000) 2.472 1.820 ( 0.000 5.095 0.000) 5.095 1.850 ( 0.000 5.055 0.000) 5.055 1.871 ( 0.000 2.595 0.000) 2.595 1.982 ( 0.000 5.646 0.000) 5.646 2.009 ( 0.000 11.497 0.000) 11.497 2.090 ( 0.000 8.220 0.000) 8.220 2.094 ( 0.000 1.068 0.000) 1.068 2.146 ( 0.000 8.008 0.000) 8.008 2.150 ( 0.000 4.692 0.000) 4.692 2.168 ( 0.000 8.514 0.000) 8.514 2.218 ( 0.000 3.918 0.000) 3.918 2.331 ( 0.000 2.984 0.000) 2.984 2.377 ( 0.000 5.055 0.000) 5.055 2.416 ( 0.000 0.499 0.000) 0.499 2.518 ( 0.000 0.461 0.000) 0.461 2.557 ( 0.000 1.552 0.000) 1.552 2.574 ( 0.000 1.094 0.000) 1.094 2.831 ( 0.000 -3.293 0.000) 3.293 3.028 ( 0.000 -3.933 0.000) 3.933 3.055 ( 0.000 -5.317 0.000) 5.317 3.083 ( 0.000 -9.821 0.000) 9.821 3.225 ( 0.000 -5.342 0.000) 5.342 3.297 ( 0.000 -7.561 0.000) 7.561 3.344 ( 0.000 -6.086 0.000) 6.086 3.345 ( 0.000 25.349 0.000) 25.349 3.531 ( 0.000 -3.481 0.000) 3.481 3.559 ( 0.000 14.447 0.000) 14.447 3.564 ( 0.000 16.319 0.000) 16.319 3.726 ( 0.000 16.001 0.000) 16.001 3.778 ( 0.000 20.404 0.000) 20.404 4.015 ( 0.000 4.124 0.000) 4.124 4.024 ( 0.000 13.721 0.000) 13.721 4.075 ( 0.000 13.989 0.000) 13.989 4.997 ( 0.000 2.587 0.000) 2.587 5.036 ( 0.000 0.608 0.000) 0.608 5.213 ( 0.000 -4.301 0.000) 4.301 5.284 ( 0.000 -2.510 0.000) 2.510 5.784 ( 0.000 2.348 0.000) 2.348 5.898 ( 0.000 3.138 0.000) 3.138 6.098 ( 0.000 -1.346 0.000) 1.346 6.118 ( 0.000 -3.189 0.000) 3.189 6.380 ( 0.000 -0.799 0.000) 0.799 6.404 ( 0.000 -0.034 0.000) 0.034 6.538 ( 0.000 0.880 0.000) 0.880 6.592 ( 0.000 -1.569 0.000) 1.569 6.673 ( 0.000 0.187 0.000) 0.187 6.769 ( 0.000 -1.337 0.000) 1.337 6.813 ( 0.000 1.781 0.000) 1.781 6.892 ( 0.000 3.125 0.000) 3.125 6.946 ( 0.000 2.381 0.000) 2.381 6.996 ( 0.000 1.628 0.000) 1.628 7.018 ( 0.000 3.579 0.000) 3.579 7.049 ( 0.000 7.782 0.000) 7.782 7.123 ( 0.000 2.790 0.000) 2.790 7.230 ( 0.000 3.427 0.000) 3.427 7.255 ( 0.000 3.393 0.000) 3.393 7.329 ( 0.000 1.834 0.000) 1.834 7.407 ( 0.000 2.716 0.000) 2.716 7.564 ( 0.000 0.641 0.000) 0.641 7.570 ( 0.000 0.368 0.000) 0.368 7.646 ( 0.000 1.522 0.000) 1.522 7.790 ( 0.000 6.749 0.000) 6.749 7.800 ( 0.000 4.296 0.000) 4.296 7.810 ( 0.000 2.766 0.000) 2.766 7.892 ( 0.000 0.752 0.000) 0.752 8.070 ( 0.000 6.547 0.000) 6.547 8.129 ( 0.000 4.133 0.000) 4.133 8.145 ( 0.000 1.312 0.000) 1.312 8.160 ( 0.000 -3.698 0.000) 3.698 8.364 ( 0.000 -5.702 0.000) 5.702 8.452 ( 0.000 -9.339 0.000) 9.339 8.614 ( 0.000 6.039 0.000) 6.039 8.701 ( 0.000 -8.575 0.000) 8.575 8.708 ( 0.000 -0.412 0.000) 0.412 8.721 ( 0.000 -9.369 0.000) 9.369 8.789 ( 0.000 0.861 0.000) 0.861 8.990 ( 0.000 -6.793 0.000) 6.793 9.059 ( 0.000 -1.952 0.000) 1.952 9.192 ( 0.000 1.748 0.000) 1.748 9.201 ( 0.000 -4.850 0.000) 4.850 9.398 ( 0.000 -4.125 0.000) 4.125 ======================= Grid point 21 (14/63) ======================= q-point: ( 0.25 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 1.529 ( 1.193 12.943 0.000) 12.998 1.594 ( -1.288 6.890 0.000) 7.009 1.792 ( -1.151 4.697 0.000) 4.836 1.803 ( -1.329 7.209 0.000) 7.331 1.859 ( 0.304 4.336 0.000) 4.346 1.860 ( -0.535 1.995 0.000) 2.066 2.000 ( 0.585 11.331 0.000) 11.346 2.030 ( 2.761 4.403 0.000) 5.197 2.066 ( -0.064 9.240 0.000) 9.240 2.067 ( -3.460 6.994 0.000) 7.803 2.099 ( -0.390 1.528 0.000) 1.577 2.168 ( -3.226 7.001 0.000) 7.708 2.238 ( 3.324 4.132 0.000) 5.303 2.249 ( 7.337 4.315 0.000) 8.512 2.356 ( 0.697 4.070 0.000) 4.130 2.399 ( -1.985 1.500 0.000) 2.488 2.437 ( 5.452 3.396 0.000) 6.423 2.443 ( -4.289 1.124 0.000) 4.434 2.557 ( -2.859 0.381 0.000) 2.884 2.594 ( 0.726 1.963 0.000) 2.093 2.820 ( 1.708 -4.510 0.000) 4.823 2.987 ( -2.432 -6.634 0.000) 7.066 3.072 ( 0.099 -5.784 0.000) 5.785 3.124 ( 2.351 -3.792 0.000) 4.461 3.174 ( -6.873 -5.584 0.000) 8.855 3.243 ( 0.074 -2.370 0.000) 2.372 3.338 ( 1.371 -6.845 0.000) 6.981 3.446 ( 4.602 19.713 0.000) 20.243 3.497 ( -1.778 -1.880 0.000) 2.588 3.574 ( 0.493 13.444 0.000) 13.453 3.587 ( 2.587 17.593 0.000) 17.782 3.742 ( -2.980 18.220 0.000) 18.462 3.788 ( 4.298 14.383 0.000) 15.011 3.967 ( -4.516 16.243 0.000) 16.859 4.015 ( 0.335 5.672 0.000) 5.682 4.073 ( -0.951 10.789 0.000) 10.831 5.004 ( 0.647 2.338 0.000) 2.426 5.031 ( -0.441 0.912 0.000) 1.013 5.224 ( 1.091 -4.153 0.000) 4.294 5.275 ( -0.921 -2.930 0.000) 3.071 5.805 ( 1.959 2.444 0.000) 3.132 5.887 ( -1.213 3.022 0.000) 3.256 6.097 ( -0.048 -1.600 0.000) 1.601 6.111 ( -0.563 -2.893 0.000) 2.947 6.383 ( 0.358 -0.658 0.000) 0.749 6.401 ( -0.282 -0.102 0.000) 0.299 6.552 ( 1.305 0.315 0.000) 1.342 6.593 ( -0.156 -1.499 0.000) 1.507 6.705 ( 3.080 0.159 0.000) 3.084 6.782 ( 1.039 -1.641 0.000) 1.943 6.826 ( 1.154 1.875 0.000) 2.202 6.869 ( -1.249 1.564 0.000) 2.002 6.959 ( -2.338 3.370 0.000) 4.102 6.995 ( 1.268 4.283 0.000) 4.467 7.016 ( 1.320 4.299 0.000) 4.497 7.070 ( 0.895 6.465 0.000) 6.527 7.138 ( 1.588 -0.584 0.000) 1.692 7.198 ( -1.242 4.808 0.000) 4.966 7.226 ( -2.443 2.895 0.000) 3.789 7.350 ( 1.286 2.156 0.000) 2.510 7.393 ( -2.016 2.259 0.000) 3.028 7.413 ( -7.794 0.416 0.000) 7.805 7.633 ( 0.866 2.246 0.000) 2.407 7.639 ( -0.456 2.093 0.000) 2.142 7.822 ( 1.857 5.000 0.000) 5.334 7.836 ( 3.735 5.169 0.000) 6.377 7.838 ( 1.811 2.393 0.000) 3.001 7.896 ( 0.442 1.891 0.000) 1.942 8.075 ( 0.520 6.083 0.000) 6.105 8.107 ( -1.699 3.033 0.000) 3.476 8.122 ( -2.972 -3.474 0.000) 4.571 8.135 ( -1.096 2.238 0.000) 2.492 8.377 ( 1.190 -5.302 0.000) 5.434 8.455 ( -1.096 -7.593 0.000) 7.671 8.588 ( 0.118 3.580 0.000) 3.582 8.683 ( -2.104 -1.403 0.000) 2.529 8.713 ( 0.391 -9.820 0.000) 9.828 8.722 ( -0.178 -8.969 0.000) 8.971 8.865 ( 6.272 1.182 0.000) 6.383 9.001 ( 0.506 -6.026 0.000) 6.047 9.074 ( 1.482 -2.045 0.000) 2.525 9.168 ( -2.222 1.351 0.000) 2.601 9.215 ( 1.367 -3.991 0.000) 4.219 9.351 ( -4.307 -3.325 0.000) 5.441 ======================= Grid point 22 (15/63) ======================= q-point: (-0.50 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 1.560 ( -1.857 9.951 0.000) 10.123 1.560 ( 1.857 9.951 0.000) 10.123 1.784 ( -0.388 7.081 0.000) 7.091 1.784 ( 0.388 7.081 0.000) 7.091 1.857 ( -0.236 3.551 0.000) 3.559 1.857 ( 0.236 3.551 0.000) 3.559 2.019 ( -1.483 9.634 0.000) 9.747 2.019 ( 1.483 9.634 0.000) 9.747 2.078 ( -1.882 2.827 0.000) 3.396 2.078 ( 1.882 2.827 0.000) 3.396 2.101 ( -3.097 7.411 0.000) 8.032 2.101 ( 3.097 7.411 0.000) 8.032 2.314 ( -3.925 2.986 0.000) 4.931 2.314 ( 3.925 2.986 0.000) 4.931 2.375 ( -0.581 3.324 0.000) 3.374 2.375 ( 0.581 3.324 0.000) 3.374 2.425 ( -5.501 1.111 0.000) 5.612 2.425 ( 5.501 1.111 0.000) 5.612 2.563 ( -3.568 2.514 0.000) 4.364 2.563 ( 3.568 2.514 0.000) 4.364 2.916 ( -5.879 -6.352 0.000) 8.656 2.916 ( 5.879 -6.352 0.000) 8.656 3.067 ( -1.119 -5.178 0.000) 5.297 3.067 ( 1.119 -5.178 0.000) 5.297 3.196 ( -3.482 -4.921 0.000) 6.029 3.196 ( 3.482 -4.921 0.000) 6.029 3.412 ( -4.279 0.231 0.000) 4.285 3.412 ( 4.279 0.231 0.000) 4.285 3.553 ( -3.024 14.162 0.000) 14.482 3.553 ( 3.024 14.162 0.000) 14.482 3.661 ( -4.525 16.845 0.000) 17.442 3.661 ( 4.525 16.845 0.000) 17.442 3.875 ( -4.407 16.116 0.000) 16.707 3.875 ( 4.407 16.116 0.000) 16.707 4.039 ( -1.976 7.888 0.000) 8.132 4.039 ( 1.976 7.888 0.000) 8.132 5.019 ( -0.766 1.655 0.000) 1.823 5.019 ( 0.766 1.655 0.000) 1.823 5.251 ( -1.428 -3.678 0.000) 3.946 5.251 ( 1.428 -3.678 0.000) 3.946 5.850 ( -2.320 2.726 0.000) 3.580 5.850 ( 2.320 2.726 0.000) 3.580 6.100 ( -0.426 -2.227 0.000) 2.268 6.100 ( 0.426 -2.227 0.000) 2.268 6.393 ( -0.526 -0.352 0.000) 0.633 6.393 ( 0.526 -0.352 0.000) 0.633 6.580 ( -1.201 -0.799 0.000) 1.442 6.580 ( 1.201 -0.799 0.000) 1.442 6.773 ( -2.746 -0.756 0.000) 2.849 6.773 ( 2.746 -0.756 0.000) 2.849 6.847 ( -1.021 1.320 0.000) 1.669 6.847 ( 1.021 1.320 0.000) 1.669 6.956 ( -2.407 3.651 0.000) 4.373 6.956 ( 2.407 3.651 0.000) 4.373 7.064 ( -1.520 6.287 0.000) 6.468 7.064 ( 1.520 6.287 0.000) 6.468 7.179 ( -2.188 0.584 0.000) 2.265 7.179 ( 2.188 0.584 0.000) 2.265 7.250 ( -6.541 2.398 0.000) 6.967 7.250 ( 6.541 2.398 0.000) 6.967 7.372 ( -1.159 2.208 0.000) 2.493 7.372 ( 1.159 2.208 0.000) 2.493 7.635 ( -0.071 2.680 0.000) 2.681 7.635 ( 0.071 2.680 0.000) 2.681 7.850 ( -0.622 3.295 0.000) 3.353 7.850 ( 0.622 3.295 0.000) 3.353 7.895 ( -1.385 4.640 0.000) 4.842 7.895 ( 1.385 4.640 0.000) 4.842 8.079 ( -0.612 -0.939 0.000) 1.121 8.079 ( 0.612 -0.939 0.000) 1.121 8.105 ( -1.541 4.434 0.000) 4.694 8.105 ( 1.541 4.434 0.000) 4.694 8.411 ( -2.309 -4.915 0.000) 5.430 8.411 ( 2.309 -4.915 0.000) 5.430 8.631 ( -2.994 -0.575 0.000) 3.049 8.631 ( 2.994 -0.575 0.000) 3.049 8.718 ( -0.182 -9.755 0.000) 9.756 8.718 ( 0.182 -9.755 0.000) 9.756 8.977 ( -3.708 -2.764 0.000) 4.625 8.977 ( 3.708 -2.764 0.000) 4.625 9.116 ( -2.641 -0.581 0.000) 2.704 9.116 ( 2.641 -0.581 0.000) 2.704 9.262 ( -3.714 -2.715 0.000) 4.600 9.262 ( 3.714 -2.715 0.000) 4.600 ======================= Grid point 25 (16/63) ======================= q-point: ( 0.00 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 1.706 ( 0.000 4.035 0.000) 4.035 1.763 ( 0.000 9.979 0.000) 9.979 1.830 ( 0.000 -0.759 0.000) 0.759 1.850 ( 0.000 1.661 0.000) 1.661 1.950 ( 0.000 4.153 0.000) 4.153 1.952 ( 0.000 3.922 0.000) 3.922 2.065 ( 0.000 2.415 0.000) 2.415 2.091 ( 0.000 -1.244 0.000) 1.244 2.252 ( 0.000 2.437 0.000) 2.437 2.252 ( 0.000 7.912 0.000) 7.912 2.269 ( 0.000 11.732 0.000) 11.732 2.277 ( 0.000 6.919 0.000) 6.919 2.311 ( 0.000 8.002 0.000) 8.002 2.338 ( 0.000 5.754 0.000) 5.754 2.395 ( 0.000 3.935 0.000) 3.935 2.429 ( 0.000 0.677 0.000) 0.677 2.488 ( 0.000 5.433 0.000) 5.433 2.515 ( 0.000 -0.392 0.000) 0.392 2.574 ( 0.000 0.392 0.000) 0.392 2.619 ( 0.000 2.968 0.000) 2.968 2.747 ( 0.000 -3.907 0.000) 3.907 2.882 ( 0.000 -10.747 0.000) 10.747 2.891 ( 0.000 -8.656 0.000) 8.656 2.928 ( 0.000 -5.319 0.000) 5.319 3.096 ( 0.000 -6.907 0.000) 6.907 3.145 ( 0.000 -6.854 0.000) 6.854 3.203 ( 0.000 -7.278 0.000) 7.278 3.320 ( 0.000 -11.576 0.000) 11.576 3.827 ( 0.000 11.379 0.000) 11.379 3.829 ( 0.000 18.586 0.000) 18.586 3.862 ( 0.000 11.784 0.000) 11.784 3.996 ( 0.000 10.576 0.000) 10.576 4.121 ( 0.000 12.720 0.000) 12.720 4.164 ( 0.000 7.946 0.000) 7.946 4.276 ( 0.000 10.590 0.000) 10.590 4.322 ( 0.000 9.803 0.000) 9.803 5.037 ( 0.000 1.334 0.000) 1.334 5.061 ( 0.000 1.884 0.000) 1.884 5.135 ( 0.000 -3.244 0.000) 3.244 5.227 ( 0.000 -3.089 0.000) 3.089 5.845 ( 0.000 3.560 0.000) 3.560 5.971 ( 0.000 3.850 0.000) 3.850 6.056 ( 0.000 -2.978 0.000) 2.978 6.085 ( 0.000 -0.168 0.000) 0.168 6.379 ( 0.000 0.733 0.000) 0.733 6.415 ( 0.000 1.145 0.000) 1.145 6.534 ( 0.000 -1.183 0.000) 1.183 6.538 ( 0.000 -3.501 0.000) 3.501 6.712 ( 0.000 3.643 0.000) 3.643 6.744 ( 0.000 -0.673 0.000) 0.673 6.821 ( 0.000 -0.831 0.000) 0.831 6.954 ( 0.000 3.202 0.000) 3.202 6.965 ( 0.000 -1.178 0.000) 1.178 7.017 ( 0.000 0.939 0.000) 0.939 7.064 ( 0.000 2.339 0.000) 2.339 7.177 ( 0.000 1.365 0.000) 1.365 7.202 ( 0.000 7.082 0.000) 7.082 7.248 ( 0.000 -3.581 0.000) 3.581 7.271 ( 0.000 0.430 0.000) 0.430 7.392 ( 0.000 4.689 0.000) 4.689 7.473 ( 0.000 2.873 0.000) 2.873 7.564 ( 0.000 -0.076 0.000) 0.076 7.607 ( 0.000 3.288 0.000) 3.288 7.651 ( 0.000 -1.138 0.000) 1.138 7.847 ( 0.000 0.869 0.000) 0.869 7.849 ( 0.000 1.171 0.000) 1.171 7.893 ( 0.000 -0.415 0.000) 0.415 7.895 ( 0.000 3.664 0.000) 3.664 8.078 ( 0.000 -3.625 0.000) 3.625 8.137 ( 0.000 0.118 0.000) 0.118 8.170 ( 0.000 0.018 0.000) 0.018 8.182 ( 0.000 1.640 0.000) 1.640 8.288 ( 0.000 -0.456 0.000) 0.456 8.290 ( 0.000 -5.835 0.000) 5.835 8.530 ( 0.000 -7.780 0.000) 7.780 8.549 ( 0.000 -7.454 0.000) 7.454 8.699 ( 0.000 2.687 0.000) 2.687 8.714 ( 0.000 0.568 0.000) 0.568 8.805 ( 0.000 -0.161 0.000) 0.161 8.865 ( 0.000 -5.500 0.000) 5.500 9.041 ( 0.000 -0.361 0.000) 0.361 9.114 ( 0.000 -3.746 0.000) 3.746 9.214 ( 0.000 0.436 0.000) 0.436 9.312 ( 0.000 -4.068 0.000) 4.068 ======================= Grid point 26 (17/63) ======================= q-point: ( 0.25 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 1.712 ( 0.639 4.704 0.000) 4.747 1.754 ( -0.913 8.958 0.000) 9.005 1.842 ( 1.051 -0.438 0.000) 1.139 1.854 ( 0.472 2.209 0.000) 2.259 1.935 ( -1.349 2.782 0.000) 3.092 1.935 ( -1.383 4.201 0.000) 4.423 2.080 ( 1.202 1.364 0.000) 1.818 2.098 ( 0.455 -0.942 0.000) 1.046 2.231 ( -0.964 7.727 0.000) 7.787 2.244 ( -1.053 8.724 0.000) 8.787 2.266 ( 0.525 11.168 0.000) 11.180 2.276 ( -0.014 4.920 0.000) 4.920 2.349 ( 3.142 5.569 0.000) 6.394 2.355 ( 1.387 5.484 0.000) 5.656 2.434 ( 0.244 1.834 0.000) 1.850 2.442 ( 1.677 4.447 0.000) 4.752 2.460 ( -3.135 0.830 0.000) 3.243 2.504 ( 2.808 2.861 0.000) 4.009 2.563 ( -4.651 0.120 0.000) 4.653 2.619 ( 1.973 0.234 0.000) 1.987 2.726 ( 0.566 -2.816 0.000) 2.872 2.835 ( -3.238 -6.860 0.000) 7.585 2.912 ( 0.302 -8.977 0.000) 8.982 2.953 ( -1.087 -9.341 0.000) 9.404 3.082 ( -2.298 -3.936 0.000) 4.558 3.158 ( 3.344 -6.056 0.000) 6.918 3.178 ( 0.186 -7.990 0.000) 7.992 3.344 ( 0.245 -10.683 0.000) 10.686 3.831 ( 0.351 11.095 0.000) 11.101 3.833 ( 0.338 15.685 0.000) 15.688 3.887 ( 2.278 11.378 0.000) 11.604 4.010 ( -1.231 8.994 0.000) 9.077 4.083 ( 1.037 13.422 0.000) 13.462 4.209 ( 2.410 10.069 0.000) 10.353 4.257 ( -2.335 11.762 0.000) 11.992 4.289 ( -2.648 9.559 0.000) 9.919 5.042 ( 0.507 1.422 0.000) 1.509 5.059 ( -0.175 1.820 0.000) 1.828 5.149 ( 1.249 -3.220 0.000) 3.454 5.213 ( -1.356 -3.133 0.000) 3.414 5.868 ( 2.134 3.560 0.000) 4.150 5.957 ( -1.385 3.716 0.000) 3.966 6.057 ( 0.140 -2.555 0.000) 2.559 6.077 ( -0.707 -0.552 0.000) 0.897 6.385 ( 0.570 0.846 0.000) 1.020 6.411 ( -0.402 1.105 0.000) 1.176 6.538 ( 0.374 -1.589 0.000) 1.633 6.542 ( 0.302 -3.263 0.000) 3.277 6.737 ( 2.169 2.932 0.000) 3.647 6.756 ( 1.154 -0.552 0.000) 1.279 6.835 ( 1.194 -0.827 0.000) 1.452 6.893 ( -2.690 0.861 0.000) 2.825 6.999 ( -1.378 1.352 0.000) 1.930 7.022 ( 1.487 -0.761 0.000) 1.670 7.082 ( 0.820 0.378 0.000) 0.903 7.148 ( -0.015 3.258 0.000) 3.258 7.193 ( -2.565 0.426 0.000) 2.600 7.223 ( -0.824 2.604 0.000) 2.731 7.293 ( 2.029 3.401 0.000) 3.960 7.406 ( 1.019 3.911 0.000) 4.042 7.450 ( -3.390 1.836 0.000) 3.855 7.468 ( -4.343 5.038 0.000) 6.652 7.653 ( 0.210 -0.801 0.000) 0.828 7.655 ( 1.275 0.227 0.000) 1.295 7.860 ( 1.087 0.447 0.000) 1.175 7.863 ( 0.847 0.384 0.000) 0.931 7.913 ( 2.191 0.134 0.000) 2.195 7.936 ( 3.464 3.804 0.000) 5.145 8.047 ( -2.345 -3.410 0.000) 4.138 8.116 ( -2.496 -0.464 0.000) 2.539 8.166 ( 0.065 1.170 0.000) 1.171 8.180 ( -0.249 1.710 0.000) 1.728 8.286 ( -0.067 -1.965 0.000) 1.966 8.296 ( 0.113 -6.207 0.000) 6.208 8.533 ( 0.213 -7.920 0.000) 7.923 8.544 ( -0.399 -7.577 0.000) 7.588 8.668 ( -1.497 3.333 0.000) 3.653 8.695 ( -1.587 1.109 0.000) 1.936 8.848 ( 2.766 -2.444 0.000) 3.691 8.879 ( 0.957 -5.612 0.000) 5.693 9.063 ( 2.503 0.217 0.000) 2.513 9.144 ( 2.620 -3.093 0.000) 4.054 9.190 ( -2.248 0.560 0.000) 2.317 9.281 ( -3.008 -3.419 0.000) 4.554 ======================= Grid point 27 (18/63) ======================= q-point: (-0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 1.731 ( -1.213 6.611 0.000) 6.721 1.731 ( 1.213 6.611 0.000) 6.721 1.860 ( -0.328 1.148 0.000) 1.194 1.860 ( 0.328 1.148 0.000) 1.194 1.915 ( -0.014 3.320 0.000) 3.320 1.915 ( 0.014 3.320 0.000) 3.320 2.099 ( -0.482 -0.193 0.000) 0.519 2.099 ( 0.482 -0.193 0.000) 0.519 2.226 ( -0.447 9.171 0.000) 9.181 2.226 ( 0.447 9.171 0.000) 9.181 2.277 ( -0.216 8.396 0.000) 8.398 2.277 ( 0.216 8.396 0.000) 8.398 2.385 ( -1.363 4.220 0.000) 4.435 2.385 ( 1.363 4.220 0.000) 4.435 2.443 ( -1.478 3.234 0.000) 3.555 2.443 ( 1.478 3.234 0.000) 3.555 2.449 ( -3.088 1.269 0.000) 3.338 2.449 ( 3.088 1.269 0.000) 3.338 2.606 ( -3.565 1.216 0.000) 3.767 2.606 ( 3.565 1.216 0.000) 3.767 2.773 ( -3.402 -5.626 0.000) 6.574 2.773 ( 3.402 -5.626 0.000) 6.574 2.906 ( -0.733 -8.541 0.000) 8.573 2.906 ( 0.733 -8.541 0.000) 8.573 3.107 ( -3.125 -4.347 0.000) 5.353 3.107 ( 3.125 -4.347 0.000) 5.353 3.293 ( -5.240 -9.150 0.000) 10.544 3.293 ( 5.240 -9.150 0.000) 10.544 3.837 ( -0.084 11.936 0.000) 11.936 3.837 ( 0.084 11.936 0.000) 11.936 3.945 ( -3.525 10.297 0.000) 10.884 3.945 ( 3.525 10.297 0.000) 10.884 4.170 ( -5.547 12.610 0.000) 13.776 4.170 ( 5.547 12.610 0.000) 13.776 4.249 ( -1.723 10.455 0.000) 10.596 4.249 ( 1.723 10.455 0.000) 10.596 5.053 ( -0.467 1.637 0.000) 1.702 5.053 ( 0.467 1.637 0.000) 1.702 5.180 ( -1.775 -3.191 0.000) 3.652 5.180 ( 1.775 -3.191 0.000) 3.652 5.917 ( -2.518 3.582 0.000) 4.378 5.917 ( 2.518 3.582 0.000) 4.378 6.063 ( -0.529 -1.544 0.000) 1.632 6.063 ( 0.529 -1.544 0.000) 1.632 6.399 ( -0.738 1.019 0.000) 1.258 6.399 ( 0.738 1.019 0.000) 1.258 6.544 ( -0.143 -2.498 0.000) 2.502 6.544 ( 0.143 -2.498 0.000) 2.502 6.771 ( -0.438 0.761 0.000) 0.878 6.771 ( 0.438 0.761 0.000) 0.878 6.856 ( -1.056 -0.262 0.000) 1.088 6.856 ( 1.056 -0.262 0.000) 1.088 6.996 ( -1.770 0.919 0.000) 1.995 6.996 ( 1.770 0.919 0.000) 1.995 7.122 ( -3.440 -3.596 0.000) 4.976 7.122 ( 3.440 -3.596 0.000) 4.976 7.198 ( -2.636 6.178 0.000) 6.717 7.198 ( 2.636 6.178 0.000) 6.717 7.353 ( -4.164 4.865 0.000) 6.404 7.353 ( 4.164 4.865 0.000) 6.404 7.428 ( -1.324 3.528 0.000) 3.769 7.428 ( 1.324 3.528 0.000) 3.769 7.659 ( -0.355 -0.417 0.000) 0.548 7.659 ( 0.355 -0.417 0.000) 0.548 7.873 ( -0.032 0.013 0.000) 0.034 7.873 ( 0.032 0.013 0.000) 0.034 7.964 ( -2.042 1.915 0.000) 2.799 7.964 ( 2.042 1.915 0.000) 2.799 8.048 ( -3.522 -1.470 0.000) 3.817 8.048 ( 3.522 -1.470 0.000) 3.817 8.173 ( -0.474 1.505 0.000) 1.578 8.173 ( 0.474 1.505 0.000) 1.578 8.290 ( -0.464 -4.715 0.000) 4.737 8.290 ( 0.464 -4.715 0.000) 4.737 8.537 ( -0.251 -7.859 0.000) 7.863 8.537 ( 0.251 -7.859 0.000) 7.863 8.666 ( -1.052 2.547 0.000) 2.755 8.666 ( 1.052 2.547 0.000) 2.755 8.884 ( -0.710 -5.088 0.000) 5.137 8.884 ( 0.710 -5.088 0.000) 5.137 9.131 ( -3.630 0.751 0.000) 3.707 9.131 ( 3.630 0.751 0.000) 3.707 9.208 ( -3.778 -2.626 0.000) 4.601 9.208 ( 3.778 -2.626 0.000) 4.601 ======================= Grid point 30 (19/63) ======================= q-point: ( 0.00 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 1.770 ( 0.000 2.415 0.000) 2.415 1.808 ( 0.000 -1.430 0.000) 1.430 1.891 ( 0.000 2.415 0.000) 2.415 1.908 ( 0.000 3.306 0.000) 3.306 1.988 ( 0.000 0.957 0.000) 0.957 2.027 ( 0.000 3.386 0.000) 3.386 2.046 ( 0.000 -3.145 0.000) 3.145 2.077 ( 0.000 -1.166 0.000) 1.166 2.348 ( 0.000 5.804 0.000) 5.804 2.373 ( 0.000 2.155 0.000) 2.155 2.379 ( 0.000 4.611 0.000) 4.611 2.424 ( 0.000 4.145 0.000) 4.145 2.432 ( 0.000 -0.548 0.000) 0.548 2.442 ( 0.000 3.234 0.000) 3.234 2.444 ( 0.000 3.758 0.000) 3.758 2.497 ( 0.000 4.044 0.000) 4.044 2.532 ( 0.000 3.313 0.000) 3.313 2.580 ( 0.000 1.893 0.000) 1.893 2.588 ( 0.000 0.524 0.000) 0.524 2.625 ( 0.000 -2.857 0.000) 2.857 2.677 ( 0.000 -5.588 0.000) 5.588 2.710 ( 0.000 -1.430 0.000) 1.430 2.760 ( 0.000 -2.467 0.000) 2.467 2.822 ( 0.000 -5.324 0.000) 5.324 2.992 ( 0.000 -1.406 0.000) 1.406 3.048 ( 0.000 -1.760 0.000) 1.760 3.060 ( 0.000 -6.425 0.000) 6.425 3.108 ( 0.000 -7.794 0.000) 7.794 3.999 ( 0.000 5.095 0.000) 5.095 4.018 ( 0.000 3.394 0.000) 3.394 4.099 ( 0.000 7.707 0.000) 7.707 4.140 ( 0.000 3.190 0.000) 3.190 4.283 ( 0.000 3.355 0.000) 3.355 4.285 ( 0.000 3.640 0.000) 3.640 4.434 ( 0.000 4.648 0.000) 4.648 4.453 ( 0.000 2.852 0.000) 2.852 5.057 ( 0.000 0.945 0.000) 0.945 5.084 ( 0.000 -1.854 0.000) 1.854 5.108 ( 0.000 2.634 0.000) 2.634 5.164 ( 0.000 -2.982 0.000) 2.982 5.921 ( 0.000 3.773 0.000) 3.773 5.993 ( 0.000 -3.317 0.000) 3.317 6.042 ( 0.000 2.832 0.000) 2.832 6.078 ( 0.000 -0.830 0.000) 0.830 6.408 ( 0.000 2.120 0.000) 2.120 6.449 ( 0.000 2.165 0.000) 2.165 6.465 ( 0.000 -3.404 0.000) 3.404 6.496 ( 0.000 -2.306 0.000) 2.306 6.750 ( 0.000 1.258 0.000) 1.258 6.787 ( 0.000 -2.153 0.000) 2.153 6.807 ( 0.000 5.234 0.000) 5.234 6.906 ( 0.000 -4.222 0.000) 4.222 7.025 ( 0.000 3.757 0.000) 3.757 7.055 ( 0.000 3.091 0.000) 3.091 7.087 ( 0.000 -1.371 0.000) 1.371 7.143 ( 0.000 -5.328 0.000) 5.328 7.198 ( 0.000 2.008 0.000) 2.008 7.250 ( 0.000 -2.256 0.000) 2.256 7.345 ( 0.000 6.495 0.000) 6.495 7.457 ( 0.000 -4.068 0.000) 4.068 7.502 ( 0.000 5.560 0.000) 5.560 7.600 ( 0.000 -3.834 0.000) 3.834 7.609 ( 0.000 3.671 0.000) 3.671 7.655 ( 0.000 0.131 0.000) 0.131 7.863 ( 0.000 1.626 0.000) 1.626 7.864 ( 0.000 0.581 0.000) 0.581 7.879 ( 0.000 -0.839 0.000) 0.839 7.913 ( 0.000 -2.147 0.000) 2.147 8.061 ( 0.000 2.488 0.000) 2.488 8.128 ( 0.000 0.173 0.000) 0.173 8.139 ( 0.000 -4.469 0.000) 4.469 8.149 ( 0.000 -1.539 0.000) 1.539 8.287 ( 0.000 3.929 0.000) 3.929 8.329 ( 0.000 3.598 0.000) 3.598 8.390 ( 0.000 -6.060 0.000) 6.060 8.420 ( 0.000 -5.350 0.000) 5.350 8.730 ( 0.000 1.201 0.000) 1.201 8.742 ( 0.000 1.903 0.000) 1.903 8.774 ( 0.000 -3.335 0.000) 3.335 8.781 ( 0.000 -1.865 0.000) 1.865 9.038 ( 0.000 0.130 0.000) 0.130 9.056 ( 0.000 -1.856 0.000) 1.856 9.219 ( 0.000 0.457 0.000) 0.457 9.245 ( 0.000 -2.318 0.000) 2.318 ======================= Grid point 31 (20/63) ======================= q-point: ( 0.25 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 1.785 ( 1.434 2.596 0.000) 2.965 1.823 ( 1.430 -1.350 0.000) 1.966 1.869 ( -1.893 2.874 0.000) 3.442 1.899 ( -1.422 0.677 0.000) 1.575 1.982 ( 0.075 3.277 0.000) 3.278 2.015 ( -1.014 3.661 0.000) 3.799 2.057 ( 0.665 -3.169 0.000) 3.238 2.074 ( -0.281 -1.862 0.000) 1.883 2.354 ( 0.771 4.215 0.000) 4.285 2.377 ( -0.089 4.695 0.000) 4.696 2.388 ( 0.793 3.921 0.000) 4.000 2.404 ( -0.062 1.919 0.000) 1.920 2.429 ( -0.142 2.703 0.000) 2.707 2.445 ( -0.155 1.559 0.000) 1.566 2.465 ( 0.563 2.599 0.000) 2.660 2.505 ( -0.921 3.968 0.000) 4.073 2.506 ( -2.367 -3.210 0.000) 3.989 2.565 ( -1.424 4.723 0.000) 4.933 2.572 ( 0.541 2.363 0.000) 2.425 2.587 ( -0.175 -3.385 0.000) 3.390 2.713 ( 1.186 -0.431 0.000) 1.262 2.757 ( -0.333 -0.434 0.000) 0.547 2.759 ( 2.649 -4.667 0.000) 5.367 2.802 ( -1.630 -4.807 0.000) 5.076 3.024 ( 3.307 -3.937 0.000) 5.141 3.034 ( -0.411 0.320 0.000) 0.521 3.051 ( -0.588 -5.024 0.000) 5.058 3.132 ( 0.696 -8.959 0.000) 8.986 4.002 ( 0.403 5.343 0.000) 5.358 4.031 ( 1.208 2.731 0.000) 2.986 4.060 ( -2.593 6.866 0.000) 7.340 4.116 ( -2.591 1.336 0.000) 2.915 4.296 ( 2.920 6.940 0.000) 7.529 4.344 ( 3.147 2.403 0.000) 3.960 4.423 ( -1.310 4.393 0.000) 4.584 4.429 ( -2.037 3.692 0.000) 4.217 5.066 ( 0.820 1.131 0.000) 1.397 5.096 ( 1.149 -1.977 0.000) 2.287 5.102 ( -0.606 2.312 0.000) 2.390 5.152 ( -1.143 -2.744 0.000) 2.973 5.940 ( 1.817 3.413 0.000) 3.867 6.003 ( 1.012 -2.841 0.000) 3.016 6.025 ( -1.583 2.744 0.000) 3.168 6.063 ( -1.397 -1.070 0.000) 1.760 6.416 ( 0.754 2.211 0.000) 2.336 6.445 ( -0.393 2.214 0.000) 2.249 6.473 ( 0.719 -3.289 0.000) 3.367 6.495 ( -0.185 -2.491 0.000) 2.498 6.765 ( 1.506 1.325 0.000) 2.006 6.802 ( 1.434 -2.062 0.000) 2.511 6.814 ( 0.378 4.263 0.000) 4.280 6.886 ( -2.097 -2.208 0.000) 3.045 7.012 ( 0.009 0.794 0.000) 0.794 7.036 ( -1.599 2.664 0.000) 3.107 7.051 ( -2.789 -2.364 0.000) 3.656 7.111 ( -2.873 -4.512 0.000) 5.349 7.238 ( 3.969 4.466 0.000) 5.975 7.307 ( 4.111 -1.840 0.000) 4.504 7.346 ( -0.266 6.018 0.000) 6.024 7.442 ( -1.659 -2.932 0.000) 3.368 7.509 ( 0.542 5.493 0.000) 5.519 7.572 ( -2.896 4.740 0.000) 5.555 7.606 ( 0.489 -3.767 0.000) 3.798 7.642 ( -1.239 -1.912 0.000) 2.279 7.871 ( 0.668 0.858 0.000) 1.088 7.877 ( 1.027 1.964 0.000) 2.216 7.898 ( 1.884 -1.473 0.000) 2.391 7.938 ( 1.863 -3.321 0.000) 3.808 8.047 ( -0.795 3.589 0.000) 3.676 8.111 ( -1.730 0.664 0.000) 1.853 8.135 ( -0.423 -4.708 0.000) 4.727 8.143 ( -0.546 -2.096 0.000) 2.166 8.288 ( 0.175 3.878 0.000) 3.882 8.316 ( -1.117 3.676 0.000) 3.842 8.391 ( 0.142 -6.082 0.000) 6.084 8.411 ( -0.762 -5.616 0.000) 5.667 8.725 ( -0.366 1.960 0.000) 1.994 8.727 ( -0.846 2.759 0.000) 2.886 8.782 ( 0.580 -3.835 0.000) 3.879 8.787 ( 0.285 -3.209 0.000) 3.221 9.070 ( 3.085 0.519 0.000) 3.128 9.093 ( 3.129 -1.863 0.000) 3.642 9.198 ( -2.105 0.496 0.000) 2.163 9.222 ( -2.267 -2.108 0.000) 3.095 ======================= Grid point 32 (21/63) ======================= q-point: (-0.50 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 1.824 ( -2.372 2.845 0.000) 3.704 1.824 ( 2.372 2.845 0.000) 3.704 1.860 ( -2.123 -0.896 0.000) 2.304 1.860 ( 2.123 -0.896 0.000) 2.304 1.994 ( -0.977 4.108 0.000) 4.223 1.994 ( 0.977 4.108 0.000) 4.223 2.067 ( -0.422 -2.804 0.000) 2.835 2.067 ( 0.422 -2.804 0.000) 2.835 2.372 ( -0.660 5.509 0.000) 5.548 2.372 ( 0.660 5.509 0.000) 5.548 2.402 ( -1.642 3.934 0.000) 4.263 2.402 ( 1.642 3.934 0.000) 4.263 2.441 ( -2.405 -0.384 0.000) 2.435 2.441 ( 2.405 -0.384 0.000) 2.435 2.454 ( -1.686 -1.027 0.000) 1.974 2.454 ( 1.686 -1.027 0.000) 1.974 2.528 ( -2.156 4.330 0.000) 4.837 2.528 ( 2.156 4.330 0.000) 4.837 2.589 ( -0.043 -2.033 0.000) 2.033 2.589 ( 0.043 -2.033 0.000) 2.033 2.740 ( -1.391 1.284 0.000) 1.893 2.740 ( 1.391 1.284 0.000) 1.893 2.781 ( -0.433 -2.949 0.000) 2.981 2.781 ( 0.433 -2.949 0.000) 2.981 3.035 ( -0.425 -1.429 0.000) 1.491 3.035 ( 0.425 -1.429 0.000) 1.491 3.105 ( -3.328 -7.965 0.000) 8.632 3.105 ( 3.328 -7.965 0.000) 8.632 4.019 ( -1.448 5.876 0.000) 6.051 4.019 ( 1.448 5.876 0.000) 6.051 4.065 ( -2.197 1.622 0.000) 2.731 4.065 ( 2.197 1.622 0.000) 2.731 4.366 ( -3.607 6.051 0.000) 7.044 4.366 ( 3.607 6.051 0.000) 7.044 4.396 ( -2.048 3.215 0.000) 3.812 4.396 ( 2.048 3.215 0.000) 3.812 5.085 ( -1.001 1.651 0.000) 1.931 5.085 ( 1.001 1.651 0.000) 1.931 5.124 ( -1.564 -2.303 0.000) 2.784 5.124 ( 1.564 -2.303 0.000) 2.784 5.984 ( -2.384 2.850 0.000) 3.716 5.984 ( 2.384 2.850 0.000) 3.716 6.031 ( -1.674 -1.827 0.000) 2.478 6.031 ( 1.674 -1.827 0.000) 2.478 6.433 ( -0.811 2.283 0.000) 2.423 6.433 ( 0.811 2.283 0.000) 2.423 6.487 ( -0.598 -2.924 0.000) 2.984 6.487 ( 0.598 -2.924 0.000) 2.984 6.802 ( -1.756 2.010 0.000) 2.669 6.802 ( 1.756 2.010 0.000) 2.669 6.839 ( -2.211 -1.421 0.000) 2.629 6.839 ( 2.211 -1.421 0.000) 2.629 7.012 ( -0.257 1.026 0.000) 1.057 7.012 ( 0.257 1.026 0.000) 1.057 7.051 ( -2.611 -2.938 0.000) 3.930 7.051 ( 2.611 -2.938 0.000) 3.930 7.316 ( -3.075 5.116 0.000) 5.969 7.316 ( 3.075 5.116 0.000) 5.969 7.387 ( -3.721 -1.421 0.000) 3.983 7.387 ( 3.721 -1.421 0.000) 3.983 7.525 ( -1.437 5.387 0.000) 5.576 7.525 ( 1.437 5.387 0.000) 5.576 7.619 ( -0.914 -3.501 0.000) 3.618 7.619 ( 0.914 -3.501 0.000) 3.618 7.885 ( -0.401 1.738 0.000) 1.784 7.885 ( 0.401 1.738 0.000) 1.784 7.942 ( -1.808 -3.251 0.000) 3.720 7.942 ( 1.808 -3.251 0.000) 3.720 8.064 ( -2.484 2.715 0.000) 3.680 8.064 ( 2.484 2.715 0.000) 3.680 8.132 ( -0.337 -3.742 0.000) 3.757 8.132 ( 0.337 -3.742 0.000) 3.757 8.296 ( -0.709 3.804 0.000) 3.869 8.296 ( 0.709 3.804 0.000) 3.869 8.397 ( -0.509 -5.978 0.000) 6.000 8.397 ( 0.509 -5.978 0.000) 6.000 8.720 ( -0.061 2.891 0.000) 2.892 8.720 ( 0.061 2.891 0.000) 2.892 8.789 ( -0.105 -4.109 0.000) 4.110 8.789 ( 0.105 -4.109 0.000) 4.110 9.140 ( -3.529 0.498 0.000) 3.564 9.140 ( 3.529 0.498 0.000) 3.564 9.162 ( -3.581 -1.749 0.000) 3.986 9.162 ( 3.581 -1.749 0.000) 3.986 ======================= Grid point 65 (22/63) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 0.383 ( 0.000 0.000 19.100) 19.100 0.449 ( 0.000 0.000 22.720) 22.720 0.771 ( 0.000 0.000 38.192) 38.192 1.018 ( 0.000 0.000 -11.688) 11.688 1.215 ( 0.000 0.000 -9.124) 9.124 1.438 ( 0.000 0.000 -0.291) 0.291 1.561 ( 0.000 0.000 2.042) 2.042 1.618 ( 0.000 0.000 -4.866) 4.866 1.688 ( 0.000 0.000 4.122) 4.122 1.740 ( 0.000 0.000 0.776) 0.776 1.764 ( 0.000 0.000 -4.591) 4.591 1.821 ( 0.000 0.000 0.062) 0.062 1.870 ( 0.000 0.000 -0.932) 0.932 1.920 ( 0.000 0.000 -1.211) 1.211 1.926 ( 0.000 0.000 -1.187) 1.187 1.983 ( 0.000 0.000 0.065) 0.065 2.018 ( 0.000 0.000 -0.930) 0.930 2.121 ( 0.000 0.000 -25.968) 25.968 2.198 ( 0.000 0.000 14.184) 14.184 2.245 ( 0.000 0.000 3.106) 3.106 2.277 ( 0.000 0.000 6.316) 6.316 2.373 ( 0.000 0.000 -2.759) 2.759 2.461 ( 0.000 0.000 1.443) 1.443 2.500 ( 0.000 0.000 -0.512) 0.512 2.739 ( 0.000 0.000 -6.378) 6.378 2.773 ( 0.000 0.000 -8.871) 8.871 2.962 ( 0.000 0.000 11.105) 11.105 3.025 ( 0.000 0.000 5.120) 5.120 3.222 ( 0.000 0.000 2.804) 2.804 3.266 ( 0.000 0.000 -1.721) 1.721 3.391 ( 0.000 0.000 -3.281) 3.281 3.478 ( 0.000 0.000 -12.894) 12.894 3.641 ( 0.000 0.000 4.329) 4.329 3.762 ( 0.000 0.000 -1.074) 1.074 4.075 ( 0.000 0.000 11.416) 11.416 4.379 ( 0.000 0.000 -3.612) 3.612 5.111 ( 0.000 0.000 1.718) 1.718 5.232 ( 0.000 0.000 -3.834) 3.834 5.462 ( 0.000 0.000 3.966) 3.966 5.588 ( 0.000 0.000 -1.748) 1.748 5.782 ( 0.000 0.000 1.757) 1.757 5.850 ( 0.000 0.000 -0.857) 0.857 5.919 ( 0.000 0.000 0.673) 0.673 5.973 ( 0.000 0.000 -1.660) 1.660 5.992 ( 0.000 0.000 2.998) 2.998 6.160 ( 0.000 0.000 1.063) 1.063 6.189 ( 0.000 0.000 -6.611) 6.611 6.224 ( 0.000 0.000 -1.606) 1.606 6.335 ( 0.000 0.000 0.305) 0.305 6.355 ( 0.000 0.000 0.376) 0.376 6.364 ( 0.000 0.000 -0.067) 0.067 6.370 ( 0.000 0.000 -0.397) 0.397 6.623 ( 0.000 0.000 7.031) 7.031 6.732 ( 0.000 0.000 -0.081) 0.081 6.958 ( 0.000 0.000 1.393) 1.393 6.975 ( 0.000 0.000 -2.345) 2.345 7.052 ( 0.000 0.000 1.102) 1.102 7.094 ( 0.000 0.000 0.950) 0.950 7.105 ( 0.000 0.000 -1.325) 1.325 7.113 ( 0.000 0.000 2.070) 2.070 7.133 ( 0.000 0.000 -0.294) 0.294 7.160 ( 0.000 0.000 -0.795) 0.795 7.240 ( 0.000 0.000 0.229) 0.229 7.256 ( 0.000 0.000 -0.522) 0.522 7.306 ( 0.000 0.000 0.631) 0.631 7.311 ( 0.000 0.000 -4.982) 4.982 7.331 ( 0.000 0.000 -0.444) 0.444 7.370 ( 0.000 0.000 -8.097) 8.097 7.726 ( 0.000 0.000 7.839) 7.839 7.752 ( 0.000 0.000 8.173) 8.173 7.996 ( 0.000 0.000 -2.181) 2.181 8.010 ( 0.000 0.000 -1.263) 1.263 8.492 ( 0.000 0.000 2.738) 2.738 8.638 ( 0.000 0.000 -0.555) 0.555 8.793 ( 0.000 0.000 -1.583) 1.583 8.802 ( 0.000 0.000 -5.685) 5.685 9.079 ( 0.000 0.000 6.100) 6.100 9.227 ( 0.000 0.000 -1.828) 1.828 9.262 ( 0.000 0.000 -0.044) 0.044 9.279 ( 0.000 0.000 0.197) 0.197 9.338 ( 0.000 0.000 1.017) 1.017 9.466 ( 0.000 0.000 -4.668) 4.668 9.674 ( 0.000 0.000 0.711) 0.711 9.692 ( 0.000 0.000 0.206) 0.206 ======================= Grid point 66 (23/63) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 0.571 ( 14.825 0.000 11.947) 19.040 0.653 ( 21.042 0.000 10.283) 23.421 1.091 ( 22.131 0.000 25.904) 34.070 1.113 ( 8.528 0.000 -9.619) 12.855 1.193 ( -1.470 0.000 -11.186) 11.282 1.272 ( -11.585 0.000 4.402) 12.393 1.471 ( -9.622 0.000 -2.900) 10.049 1.509 ( -16.815 0.000 2.193) 16.958 1.595 ( 2.094 0.000 2.617) 3.352 1.616 ( -9.278 0.000 -1.108) 9.344 1.806 ( -1.766 0.000 1.993) 2.663 1.828 ( 9.549 0.000 -4.607) 10.602 1.874 ( -0.378 0.000 2.052) 2.086 1.897 ( -2.903 0.000 -1.045) 3.086 2.009 ( 5.019 0.000 1.813) 5.336 2.087 ( 2.320 0.000 1.394) 2.706 2.148 ( 8.416 0.000 0.432) 8.427 2.163 ( 9.515 0.000 -0.046) 9.515 2.255 ( -2.899 0.000 6.509) 7.125 2.274 ( 2.575 0.000 1.502) 2.981 2.344 ( 11.313 0.000 -17.256) 20.634 2.360 ( -1.132 0.000 -2.126) 2.409 2.434 ( -2.632 0.000 1.053) 2.835 2.462 ( -3.760 0.000 -0.363) 3.778 2.552 ( -23.152 0.000 7.274) 24.268 2.625 ( -10.146 0.000 -6.959) 12.303 2.682 ( -6.327 0.000 -8.375) 10.497 3.046 ( -11.058 0.000 -6.841) 13.003 3.188 ( 7.227 0.000 5.951) 9.362 3.338 ( 4.142 0.000 -0.882) 4.235 3.586 ( 8.669 0.000 2.269) 8.961 3.640 ( 8.398 0.000 0.755) 8.432 3.681 ( 1.067 0.000 -0.270) 1.101 3.733 ( 4.602 0.000 0.380) 4.618 4.031 ( -3.286 0.000 8.929) 9.515 4.303 ( -7.396 0.000 -3.713) 8.276 5.029 ( -2.811 0.000 6.634) 7.205 5.140 ( -4.656 0.000 1.441) 4.874 5.410 ( -0.375 0.000 0.638) 0.740 5.519 ( -4.950 0.000 -2.084) 5.371 5.802 ( 1.915 0.000 1.624) 2.511 5.867 ( 1.582 0.000 -0.792) 1.769 5.900 ( -1.812 0.000 0.741) 1.957 5.955 ( -1.754 0.000 -1.441) 2.270 6.073 ( 8.695 0.000 3.485) 9.367 6.169 ( 0.835 0.000 0.638) 1.050 6.214 ( -0.969 0.000 -1.220) 1.558 6.302 ( 0.461 0.000 -5.816) 5.835 6.335 ( 0.515 0.000 -0.735) 0.898 6.355 ( -0.006 0.000 0.249) 0.249 6.361 ( -0.253 0.000 -0.049) 0.257 6.369 ( -0.640 0.000 -3.429) 3.489 6.746 ( 5.755 0.000 4.012) 7.015 6.786 ( 3.817 0.000 1.409) 4.068 6.932 ( -2.492 0.000 0.922) 2.657 6.983 ( -1.972 0.000 0.284) 1.993 7.038 ( -0.782 0.000 0.618) 0.997 7.057 ( -1.720 0.000 -0.088) 1.722 7.063 ( -0.022 0.000 3.733) 3.733 7.135 ( -1.151 0.000 2.153) 2.442 7.149 ( 2.349 0.000 -0.120) 2.352 7.157 ( 1.760 0.000 -0.098) 1.763 7.236 ( -0.334 0.000 0.247) 0.416 7.250 ( -0.669 0.000 -0.318) 0.741 7.308 ( 0.238 0.000 0.379) 0.447 7.311 ( 2.664 0.000 -10.025) 10.372 7.327 ( -0.453 0.000 -0.362) 0.580 7.440 ( -1.009 0.000 -11.909) 11.952 7.738 ( 1.333 0.000 7.426) 7.545 7.828 ( 1.895 0.000 2.298) 2.979 8.020 ( 2.109 0.000 -1.871) 2.819 8.037 ( 3.134 0.000 -2.547) 4.038 8.490 ( -0.673 0.000 3.221) 3.291 8.520 ( -7.244 0.000 8.624) 11.263 8.701 ( -0.370 0.000 -4.835) 4.849 8.778 ( -4.502 0.000 -6.505) 7.911 9.106 ( 1.665 0.000 4.155) 4.476 9.162 ( -1.696 0.000 2.294) 2.853 9.273 ( 2.044 0.000 -0.915) 2.239 9.330 ( -0.016 0.000 -2.136) 2.136 9.474 ( 4.986 0.000 -2.839) 5.738 9.543 ( 4.689 0.000 -4.088) 6.221 9.662 ( 0.198 0.000 -0.247) 0.317 9.706 ( 0.243 0.000 -1.607) 1.625 ======================= Grid point 67 (24/63) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 0.923 ( -18.325 0.000 3.503) 18.656 0.923 ( 18.325 0.000 3.503) 18.656 1.076 ( -19.459 0.000 4.002) 19.866 1.076 ( 19.459 0.000 4.002) 19.866 1.252 ( -8.247 0.000 -6.786) 10.680 1.252 ( 8.247 0.000 -6.786) 10.680 1.386 ( -11.024 0.000 -5.217) 12.196 1.386 ( 11.024 0.000 -5.217) 12.196 1.563 ( -18.215 0.000 12.457) 22.067 1.563 ( 18.215 0.000 12.457) 22.067 1.834 ( -3.020 0.000 1.797) 3.514 1.834 ( 3.020 0.000 1.797) 3.514 1.911 ( -16.309 0.000 8.212) 18.260 1.911 ( 16.309 0.000 8.212) 18.260 2.069 ( -2.064 0.000 0.335) 2.091 2.069 ( 2.064 0.000 0.335) 2.091 2.217 ( -3.536 0.000 0.898) 3.648 2.217 ( 3.536 0.000 0.898) 3.648 2.264 ( -2.442 0.000 -0.072) 2.443 2.264 ( 2.442 0.000 -0.072) 2.443 2.353 ( -5.529 0.000 0.012) 5.529 2.353 ( 5.529 0.000 0.012) 5.529 2.370 ( -2.074 0.000 -0.094) 2.076 2.370 ( 2.074 0.000 -0.094) 2.076 2.515 ( -2.244 0.000 -6.799) 7.160 2.515 ( 2.244 0.000 -6.799) 7.160 2.743 ( -15.476 0.000 -18.196) 23.888 2.743 ( 15.476 0.000 -18.196) 23.888 3.361 ( -5.241 0.000 7.364) 9.038 3.361 ( 5.241 0.000 7.364) 9.038 3.604 ( -2.867 0.000 2.152) 3.584 3.604 ( 2.867 0.000 2.152) 3.584 3.820 ( -5.054 0.000 3.777) 6.310 3.820 ( 5.054 0.000 3.777) 6.310 4.101 ( -11.563 0.000 -1.985) 11.732 4.101 ( 11.563 0.000 -1.985) 11.732 5.053 ( -3.780 0.000 2.979) 4.813 5.053 ( 3.780 0.000 2.979) 4.813 5.437 ( -2.952 0.000 -1.604) 3.360 5.437 ( 2.952 0.000 -1.604) 3.360 5.850 ( -2.688 0.000 1.300) 2.986 5.850 ( 2.688 0.000 1.300) 2.986 5.911 ( -2.392 0.000 -1.132) 2.646 5.911 ( 2.392 0.000 -1.132) 2.646 6.190 ( -1.274 0.000 -0.303) 1.310 6.190 ( 1.274 0.000 -0.303) 1.310 6.238 ( -6.515 0.000 0.053) 6.516 6.238 ( 6.515 0.000 0.053) 6.516 6.350 ( -0.915 0.000 -1.720) 1.948 6.350 ( 0.915 0.000 -1.720) 1.948 6.356 ( -0.170 0.000 0.045) 0.176 6.356 ( 0.170 0.000 0.045) 0.176 6.815 ( -2.238 0.000 2.341) 3.239 6.815 ( 2.238 0.000 2.341) 3.239 6.919 ( -2.896 0.000 3.433) 4.491 6.919 ( 2.896 0.000 3.433) 4.491 7.034 ( -0.471 0.000 0.114) 0.484 7.034 ( 0.471 0.000 0.114) 0.484 7.104 ( -2.181 0.000 1.887) 2.884 7.104 ( 2.181 0.000 1.887) 2.884 7.179 ( -0.158 0.000 -0.045) 0.165 7.179 ( 0.158 0.000 -0.045) 0.165 7.234 ( -0.503 0.000 0.111) 0.515 7.234 ( 0.503 0.000 0.111) 0.515 7.316 ( -0.545 0.000 -0.085) 0.551 7.316 ( 0.545 0.000 -0.085) 0.551 7.380 ( -3.807 0.000 -11.016) 11.655 7.380 ( 3.807 0.000 -11.016) 11.655 7.787 ( -3.516 0.000 6.023) 6.974 7.787 ( 3.516 0.000 6.023) 6.974 8.064 ( -1.300 0.000 -2.776) 3.065 8.064 ( 1.300 0.000 -2.776) 3.065 8.466 ( -0.859 0.000 4.506) 4.587 8.466 ( 0.859 0.000 4.506) 4.587 8.714 ( -1.642 0.000 -5.851) 6.076 8.714 ( 1.642 0.000 -5.851) 6.076 9.135 ( -1.296 0.000 2.966) 3.236 9.135 ( 1.296 0.000 2.966) 3.236 9.313 ( -1.652 0.000 -2.080) 2.656 9.313 ( 1.652 0.000 -2.080) 2.656 9.549 ( -2.576 0.000 -0.147) 2.580 9.549 ( 2.576 0.000 -0.147) 2.580 9.690 ( -1.659 0.000 -2.486) 2.989 9.690 ( 1.659 0.000 -2.486) 2.989 ======================= Grid point 70 (25/63) ======================= q-point: ( 0.00 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 0.696 ( 0.000 19.997 13.491) 24.122 0.699 ( 0.000 13.613 19.682) 23.931 1.136 ( 0.000 35.951 17.760) 40.099 1.269 ( 0.000 18.940 -10.601) 21.705 1.279 ( 0.000 5.879 -5.377) 7.967 1.468 ( 0.000 3.455 -2.051) 4.018 1.586 ( 0.000 2.605 1.332) 2.925 1.639 ( 0.000 2.566 -4.140) 4.871 1.739 ( 0.000 2.611 -0.673) 2.696 1.768 ( 0.000 -1.248 1.399) 1.875 1.769 ( 0.000 3.296 -2.442) 4.102 1.851 ( 0.000 7.086 1.216) 7.190 1.854 ( 0.000 -0.412 -1.663) 1.714 2.015 ( 0.000 7.241 0.846) 7.290 2.043 ( 0.000 8.172 0.735) 8.205 2.088 ( 0.000 7.929 -1.783) 8.127 2.150 ( 0.000 10.149 -0.700) 10.173 2.231 ( 0.000 1.121 -2.544) 2.780 2.248 ( 0.000 6.541 9.219) 11.304 2.267 ( 0.000 7.324 -5.031) 8.885 2.301 ( 0.000 7.448 -3.407) 8.190 2.413 ( 0.000 4.351 -1.817) 4.715 2.478 ( 0.000 1.263 0.585) 1.391 2.551 ( 0.000 5.647 -1.313) 5.797 2.776 ( 0.000 3.763 -5.753) 6.875 2.784 ( 0.000 2.279 -7.866) 8.189 2.999 ( 0.000 3.927 10.248) 10.975 3.054 ( 0.000 2.938 4.936) 5.744 3.264 ( 0.000 0.660 -0.850) 1.076 3.269 ( 0.000 4.844 2.480) 5.442 3.404 ( 0.000 1.456 -1.913) 2.404 3.460 ( 0.000 -1.581 -11.886) 11.991 3.604 ( 0.000 -3.611 3.748) 5.205 3.679 ( 0.000 -4.356 1.250) 4.532 4.027 ( 0.000 -4.379 11.016) 11.854 4.325 ( 0.000 -4.588 -4.075) 6.136 4.996 ( 0.000 -6.947 7.615) 10.308 5.078 ( 0.000 -2.476 0.391) 2.507 5.400 ( 0.000 -1.412 0.838) 1.642 5.497 ( 0.000 -5.076 -1.985) 5.451 5.827 ( 0.000 -3.614 1.249) 3.824 5.857 ( 0.000 -2.526 0.310) 2.545 6.039 ( 0.000 19.257 1.602) 19.324 6.150 ( 0.000 14.740 -3.289) 15.103 6.184 ( 0.000 11.487 2.419) 11.739 6.255 ( 0.000 6.148 2.257) 6.550 6.286 ( 0.000 4.987 -1.358) 5.169 6.328 ( 0.000 1.907 -0.116) 1.911 6.354 ( 0.000 0.785 -0.948) 1.231 6.415 ( 0.000 7.397 -2.296) 7.745 6.471 ( 0.000 9.162 -0.141) 9.163 6.482 ( 0.000 6.205 -3.382) 7.067 6.717 ( 0.000 5.406 2.712) 6.049 6.761 ( 0.000 2.856 0.489) 2.898 6.892 ( 0.000 -4.974 3.112) 5.867 6.936 ( 0.000 -1.327 0.331) 1.368 7.003 ( 0.000 1.142 -1.847) 2.171 7.072 ( 0.000 -1.068 1.881) 2.163 7.078 ( 0.000 -2.077 -4.323) 4.796 7.156 ( 0.000 2.324 -1.073) 2.560 7.223 ( 0.000 7.829 -0.101) 7.829 7.236 ( 0.000 5.571 3.253) 6.451 7.293 ( 0.000 3.419 0.557) 3.464 7.302 ( 0.000 5.602 -0.351) 5.613 7.365 ( 0.000 4.484 -0.530) 4.515 7.388 ( 0.000 7.752 0.064) 7.752 7.394 ( 0.000 2.987 -6.782) 7.410 7.592 ( 0.000 6.966 -8.876) 11.283 7.729 ( 0.000 0.362 7.894) 7.903 7.889 ( 0.000 10.709 -2.763) 11.060 7.997 ( 0.000 0.210 -1.526) 1.541 8.041 ( 0.000 3.001 -1.206) 3.234 8.466 ( 0.000 -2.405 2.642) 3.573 8.611 ( 0.000 -2.473 -0.262) 2.487 8.778 ( 0.000 -2.174 -5.221) 5.656 8.848 ( 0.000 1.337 -6.160) 6.303 9.032 ( 0.000 -4.461 5.594) 7.154 9.200 ( 0.000 -3.333 -2.257) 4.025 9.227 ( 0.000 -3.566 -0.434) 3.592 9.245 ( 0.000 -3.393 -3.832) 5.118 9.295 ( 0.000 -3.819 2.081) 4.349 9.454 ( 0.000 -0.807 -5.008) 5.073 9.597 ( 0.000 -7.853 2.573) 8.264 9.614 ( 0.000 -5.646 0.507) 5.669 ======================= Grid point 71 (26/63) ======================= q-point: ( 0.25 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 0.724 ( 8.252 14.258 10.702) 19.645 0.881 ( 13.722 13.981 13.177) 23.609 1.246 ( -4.445 5.446 0.796) 7.075 1.262 ( -6.246 6.773 -9.910) 13.531 1.355 ( 6.224 18.799 -1.890) 19.893 1.379 ( 10.713 19.805 10.636) 24.902 1.483 ( -9.378 3.945 -3.610) 10.795 1.565 ( -8.159 3.523 1.641) 9.038 1.650 ( 0.433 7.219 5.053) 8.823 1.768 ( -4.289 9.398 -1.225) 10.403 1.828 ( 8.252 1.476 -5.856) 10.226 1.869 ( -2.756 2.912 2.449) 4.698 1.941 ( -0.080 2.722 1.408) 3.065 1.964 ( 2.469 7.544 0.843) 7.982 2.063 ( 6.538 5.978 -0.939) 8.909 2.163 ( -3.169 8.526 6.046) 10.921 2.211 ( 6.121 2.920 0.689) 6.816 2.244 ( 5.602 6.925 -1.946) 9.117 2.255 ( 2.974 1.755 2.468) 4.245 2.295 ( 1.089 3.845 1.944) 4.444 2.364 ( -0.988 3.802 -3.811) 5.473 2.433 ( -1.587 1.815 -2.684) 3.608 2.464 ( 3.858 6.643 -6.055) 9.782 2.518 ( -1.233 6.555 -4.680) 8.148 2.639 ( -20.874 8.284 5.587) 23.142 2.689 ( -7.723 6.720 -5.581) 11.660 2.724 ( -5.019 5.033 -6.725) 9.785 3.061 ( -9.161 1.900 -4.431) 10.352 3.214 ( 4.505 2.865 3.573) 6.424 3.327 ( 3.700 -0.659 -0.939) 3.874 3.559 ( 4.779 -2.681 2.415) 5.988 3.606 ( 0.648 -5.199 0.469) 5.260 3.618 ( 7.794 -2.426 2.342) 8.492 3.716 ( 7.959 -1.015 -0.654) 8.050 3.996 ( -1.970 -3.223 8.346) 9.161 4.260 ( -6.516 -3.903 -3.966) 8.568 4.982 ( 0.402 -2.788 5.181) 5.897 5.074 ( -1.544 -3.369 0.365) 3.724 5.397 ( 0.161 -0.991 0.059) 1.006 5.466 ( -2.539 -3.430 -1.849) 4.651 5.859 ( 2.215 -2.436 0.814) 3.391 5.873 ( 1.218 -1.012 0.639) 1.708 6.064 ( 1.567 15.993 0.671) 16.084 6.116 ( -2.070 15.372 -0.919) 15.538 6.222 ( 2.222 11.617 2.362) 12.061 6.255 ( 0.801 4.093 0.438) 4.193 6.287 ( 0.576 6.920 -0.165) 6.946 6.333 ( 0.439 2.682 -0.354) 2.740 6.350 ( -0.323 1.582 -1.126) 1.969 6.408 ( -1.165 8.727 -3.474) 9.465 6.460 ( -0.258 8.132 0.401) 8.146 6.483 ( -0.219 7.109 -1.726) 7.319 6.753 ( 2.450 1.511 3.091) 4.224 6.792 ( 2.067 0.839 1.260) 2.562 6.866 ( -1.810 -3.529 2.263) 4.566 6.912 ( -1.924 -1.769 0.644) 2.692 7.017 ( 1.356 -0.693 -0.658) 1.658 7.076 ( 0.124 -0.073 2.027) 2.032 7.109 ( 2.527 -0.436 -3.230) 4.124 7.175 ( 1.256 2.677 -0.724) 3.044 7.214 ( -0.774 6.731 1.745) 6.996 7.236 ( 0.638 6.258 0.405) 6.303 7.286 ( -0.650 3.727 0.673) 3.843 7.287 ( -1.214 4.716 -0.742) 4.926 7.352 ( -0.928 5.549 -0.734) 5.674 7.372 ( -1.086 5.123 -0.826) 5.302 7.407 ( 1.229 4.987 -5.711) 7.682 7.523 ( -5.283 6.740 -8.485) 12.055 7.743 ( 1.593 0.601 7.649) 7.836 7.875 ( -2.385 4.017 1.540) 4.919 8.026 ( 2.688 0.347 -1.699) 3.199 8.078 ( 2.261 3.549 -3.269) 5.328 8.469 ( 0.075 -1.806 3.204) 3.679 8.552 ( -5.673 1.056 4.408) 7.262 8.707 ( -2.256 0.683 -6.071) 6.512 8.770 ( -4.809 -0.454 -5.533) 7.345 9.057 ( 1.749 -4.604 3.891) 6.277 9.133 ( -2.606 -2.779 1.139) 3.976 9.228 ( 1.761 -4.305 -0.592) 4.689 9.274 ( 0.225 -5.371 -1.786) 5.665 9.421 ( 5.652 -5.080 -2.508) 8.002 9.498 ( 2.721 -3.595 -3.776) 5.881 9.592 ( 0.047 -6.502 1.105) 6.595 9.618 ( 0.033 -7.193 0.152) 7.194 ======================= Grid point 72 (27/63) ======================= q-point: (-0.50 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 0.973 ( -14.126 6.902 3.859) 16.189 0.973 ( 14.126 6.902 3.859) 16.189 1.215 ( -15.465 8.385 8.508) 19.541 1.215 ( 15.465 8.385 8.508) 19.541 1.280 ( -4.929 5.095 -6.592) 9.680 1.280 ( 4.929 5.095 -6.592) 9.680 1.571 ( -7.354 14.054 -5.840) 16.902 1.571 ( 7.354 14.054 -5.840) 16.902 1.671 ( -7.920 8.863 5.836) 13.242 1.671 ( 7.920 8.863 5.836) 13.242 1.925 ( -2.188 3.683 -1.145) 4.434 1.925 ( 2.188 3.683 -1.145) 4.434 1.996 ( -15.149 10.949 7.013) 19.964 1.996 ( 15.149 10.949 7.013) 19.964 2.111 ( -3.608 5.965 5.729) 9.023 2.111 ( 3.608 5.965 5.729) 9.023 2.232 ( -5.407 2.829 -1.212) 6.221 2.232 ( 5.407 2.829 -1.212) 6.221 2.309 ( -2.507 2.609 0.062) 3.619 2.309 ( 2.507 2.609 0.062) 3.619 2.381 ( -1.942 2.075 -0.443) 2.877 2.381 ( 1.942 2.075 -0.443) 2.877 2.404 ( -5.859 5.112 0.640) 7.802 2.404 ( 5.859 5.112 0.640) 7.802 2.613 ( -2.123 9.936 -5.599) 11.600 2.613 ( 2.123 9.936 -5.599) 11.600 2.787 ( -14.297 4.816 -16.263) 22.183 2.787 ( 14.297 4.816 -16.263) 22.183 3.351 ( -4.187 -0.490 5.932) 7.277 3.351 ( 4.187 -0.490 5.932) 7.277 3.560 ( -1.504 -3.943 2.166) 4.743 3.560 ( 1.504 -3.943 2.166) 4.743 3.784 ( -4.742 -3.505 4.000) 7.125 3.784 ( 4.742 -3.505 4.000) 7.125 4.080 ( -10.381 -1.956 -2.008) 10.752 4.080 ( 10.381 -1.956 -2.008) 10.752 5.022 ( -3.062 -2.151 1.872) 4.184 5.022 ( 3.062 -2.151 1.872) 4.184 5.418 ( -1.958 -1.515 -1.122) 2.718 5.418 ( 1.958 -1.515 -1.122) 2.718 5.886 ( -0.295 -0.683 0.731) 1.043 5.886 ( 0.295 -0.683 0.731) 1.043 6.085 ( -1.027 15.804 0.091) 15.838 6.085 ( 1.027 15.804 0.091) 15.838 6.250 ( -1.161 4.242 1.255) 4.574 6.250 ( 1.161 4.242 1.255) 4.574 6.341 ( -0.832 3.190 -0.914) 3.421 6.341 ( 0.832 3.190 -0.914) 3.421 6.354 ( -3.666 10.023 -1.582) 10.789 6.354 ( 3.666 10.023 -1.582) 10.789 6.471 ( -0.934 7.637 -0.048) 7.694 6.471 ( 0.934 7.637 -0.048) 7.694 6.792 ( -1.682 -0.845 2.266) 2.945 6.792 ( 1.682 -0.845 2.266) 2.945 6.872 ( -2.005 -1.781 1.308) 2.983 6.872 ( 2.005 -1.781 1.308) 2.983 7.054 ( -2.035 -0.776 1.653) 2.734 7.054 ( 2.035 -0.776 1.653) 2.734 7.162 ( -2.163 3.972 -0.958) 4.623 7.162 ( 2.163 3.972 -0.958) 4.623 7.232 ( -1.554 4.361 0.370) 4.644 7.232 ( 1.554 4.361 0.370) 4.644 7.275 ( -0.383 4.648 -0.208) 4.669 7.275 ( 0.383 4.648 -0.208) 4.669 7.349 ( -0.844 4.039 -1.538) 4.404 7.349 ( 0.844 4.039 -1.538) 4.404 7.442 ( -2.562 5.796 -6.765) 9.270 7.442 ( 2.562 5.796 -6.765) 9.270 7.801 ( -4.122 1.492 6.134) 7.539 7.801 ( 4.122 1.492 6.134) 7.539 8.081 ( -2.047 1.333 -2.782) 3.702 8.081 ( 2.047 1.333 -2.782) 3.702 8.476 ( -1.454 0.799 4.067) 4.393 8.476 ( 1.454 0.799 4.067) 4.393 8.706 ( -1.518 -0.472 -6.013) 6.220 8.706 ( 1.518 -0.472 -6.013) 6.220 9.092 ( -1.793 -4.070 2.434) 5.070 9.092 ( 1.793 -4.070 2.434) 5.070 9.262 ( -1.344 -4.847 -1.498) 5.249 9.262 ( 1.344 -4.847 -1.498) 5.249 9.499 ( -2.375 -4.739 -1.002) 5.395 9.499 ( 2.375 -4.739 -1.002) 5.395 9.608 ( -1.036 -7.242 -0.737) 7.353 9.608 ( 1.036 -7.242 -0.737) 7.353 ======================= Grid point 75 (28/63) ======================= q-point: ( 0.00 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 0.980 ( 0.000 14.837 14.658) 20.856 1.137 ( 0.000 22.172 6.384) 23.073 1.416 ( 0.000 6.789 3.261) 7.532 1.557 ( 0.000 8.586 -10.999) 13.953 1.592 ( 0.000 8.981 -7.360) 11.611 1.664 ( 0.000 5.044 1.225) 5.191 1.718 ( 0.000 4.046 -4.513) 6.061 1.762 ( 0.000 4.992 -0.157) 4.995 1.774 ( 0.000 2.931 -3.727) 4.741 1.849 ( 0.000 1.098 -2.051) 2.326 1.925 ( 0.000 31.672 5.074) 32.076 1.966 ( 0.000 11.019 3.862) 11.676 1.975 ( 0.000 6.394 4.898) 8.054 2.111 ( 0.000 2.473 2.994) 3.883 2.164 ( 0.000 3.963 6.736) 7.816 2.190 ( 0.000 2.814 2.041) 3.477 2.253 ( 0.000 2.590 1.382) 2.935 2.341 ( 0.000 8.328 -2.588) 8.720 2.413 ( 0.000 6.233 1.230) 6.353 2.430 ( 0.000 7.782 -1.548) 7.934 2.497 ( 0.000 1.302 -1.789) 2.213 2.603 ( 0.000 13.722 2.133) 13.887 2.628 ( 0.000 20.094 -14.477) 24.766 2.781 ( 0.000 17.854 -1.930) 17.958 2.895 ( 0.000 8.976 -4.306) 9.955 2.901 ( 0.000 8.154 -5.110) 9.623 3.129 ( 0.000 9.213 7.122) 11.645 3.141 ( 0.000 5.289 4.726) 7.092 3.304 ( 0.000 3.064 -1.744) 3.525 3.417 ( 0.000 5.115 -5.583) 7.572 3.429 ( 0.000 3.167 -1.074) 3.345 3.452 ( 0.000 2.509 1.724) 3.044 3.500 ( 0.000 -6.348 3.295) 7.152 3.626 ( 0.000 0.618 -1.847) 1.947 3.912 ( 0.000 -6.650 10.046) 12.048 4.200 ( 0.000 -7.704 -4.390) 8.867 4.936 ( 0.000 -0.495 3.536) 3.570 5.034 ( 0.000 -1.697 -1.186) 2.070 5.371 ( 0.000 -1.559 0.453) 1.623 5.406 ( 0.000 -4.118 -0.476) 4.145 5.778 ( 0.000 -1.250 1.585) 2.018 5.830 ( 0.000 -0.200 -0.178) 0.267 6.219 ( 0.000 -3.063 0.981) 3.216 6.255 ( 0.000 -2.467 -0.187) 2.474 6.360 ( 0.000 7.583 -1.205) 7.678 6.366 ( 0.000 1.316 -2.154) 2.524 6.478 ( 0.000 15.864 1.120) 15.904 6.497 ( 0.000 9.692 2.249) 9.950 6.520 ( 0.000 1.677 2.624) 3.114 6.532 ( 0.000 13.997 1.194) 14.048 6.612 ( 0.000 7.949 -2.186) 8.245 6.673 ( 0.000 10.011 -1.299) 10.095 6.803 ( 0.000 -1.422 1.178) 1.847 6.834 ( 0.000 3.717 0.893) 3.823 6.849 ( 0.000 5.191 2.794) 5.895 6.926 ( 0.000 0.717 -0.011) 0.717 7.029 ( 0.000 1.372 -1.346) 1.922 7.045 ( 0.000 -0.984 -5.166) 5.259 7.078 ( 0.000 2.093 0.660) 2.195 7.194 ( 0.000 1.453 -4.125) 4.373 7.368 ( 0.000 5.225 1.121) 5.344 7.376 ( 0.000 6.121 4.836) 7.801 7.411 ( 0.000 8.394 -2.426) 8.737 7.441 ( 0.000 9.021 -0.773) 9.054 7.494 ( 0.000 7.392 -3.211) 8.059 7.498 ( 0.000 7.240 0.890) 7.294 7.608 ( 0.000 12.501 0.619) 12.516 7.692 ( 0.000 6.021 -1.832) 6.293 7.747 ( 0.000 1.634 7.188) 7.371 7.983 ( 0.000 0.141 -3.497) 3.500 8.071 ( 0.000 5.833 -0.021) 5.833 8.123 ( 0.000 4.448 -1.112) 4.585 8.421 ( 0.000 -0.796 2.845) 2.954 8.553 ( 0.000 -2.827 0.579) 2.886 8.723 ( 0.000 -2.960 -4.193) 5.132 8.797 ( 0.000 -5.648 -3.045) 6.417 8.917 ( 0.000 -6.294 4.116) 7.520 9.088 ( 0.000 -7.313 -0.486) 7.330 9.106 ( 0.000 -8.232 -0.793) 8.270 9.138 ( 0.000 -6.817 -7.718) 10.298 9.224 ( 0.000 -2.391 4.207) 4.839 9.414 ( 0.000 -8.697 2.748) 9.121 9.444 ( 0.000 -1.167 -4.511) 4.659 9.469 ( 0.000 -8.021 0.099) 8.022 ======================= Grid point 76 (29/63) ======================= q-point: ( 0.25 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 1.037 ( 5.424 15.073 10.835) 19.339 1.196 ( 6.221 17.642 7.538) 20.168 1.361 ( -6.636 6.745 5.582) 10.986 1.437 ( -4.645 10.304 -9.122) 14.524 1.548 ( -7.973 6.992 -2.824) 10.974 1.621 ( -7.657 5.220 2.596) 9.624 1.702 ( 5.809 9.236 -7.759) 13.388 1.722 ( -0.867 6.446 -1.343) 6.641 1.863 ( 4.259 3.805 -2.450) 6.214 1.924 ( 0.082 2.397 2.073) 3.170 1.938 ( 2.166 3.400 -0.912) 4.133 1.961 ( -1.722 7.755 1.824) 8.151 2.069 ( 11.445 25.354 4.787) 28.226 2.138 ( 3.808 2.542 3.321) 5.656 2.161 ( -0.616 5.295 -1.023) 5.428 2.239 ( 2.151 5.267 6.219) 8.429 2.256 ( 1.790 4.008 0.175) 4.393 2.364 ( 3.584 3.744 0.714) 5.232 2.426 ( 0.654 7.360 -2.100) 7.682 2.428 ( -1.214 5.273 -0.612) 5.445 2.467 ( -2.043 3.286 -1.040) 4.007 2.560 ( -2.122 16.615 2.090) 16.880 2.718 ( 1.540 19.179 -6.885) 20.435 2.728 ( -0.281 13.085 -8.469) 15.589 2.858 ( -7.349 12.977 1.003) 14.947 2.905 ( -0.884 13.079 -3.268) 13.510 2.932 ( -7.246 15.362 -1.272) 17.032 3.149 ( -5.151 7.425 -0.312) 9.042 3.306 ( -0.760 4.390 -3.248) 5.513 3.326 ( 2.551 1.886 0.429) 3.201 3.482 ( -0.873 -5.646 2.139) 6.100 3.490 ( -0.749 -4.666 1.774) 5.047 3.572 ( 7.491 -1.636 3.264) 8.333 3.699 ( 4.272 -0.511 0.832) 4.382 3.917 ( 1.939 -3.991 5.962) 7.432 4.152 ( -4.681 -6.569 -3.985) 8.996 4.950 ( 1.433 -0.389 2.467) 2.879 5.024 ( -1.151 -1.661 -0.870) 2.200 5.372 ( 0.237 -1.482 0.293) 1.529 5.399 ( -0.666 -3.271 -0.370) 3.359 5.810 ( 2.504 -1.893 1.241) 3.376 5.843 ( 0.919 -1.061 0.206) 1.419 6.216 ( -0.110 -2.722 0.640) 2.798 6.244 ( -1.031 -2.386 -0.158) 2.604 6.361 ( 0.529 5.305 -1.153) 5.455 6.380 ( 0.568 5.726 -1.596) 5.971 6.479 ( -0.225 9.665 1.756) 9.825 6.483 ( -0.220 8.662 3.974) 9.533 6.553 ( 2.567 8.295 2.473) 9.028 6.566 ( 2.653 12.139 -1.597) 12.528 6.620 ( 0.618 8.761 -2.022) 9.013 6.662 ( -1.235 9.952 -1.022) 10.080 6.803 ( 0.353 -0.299 1.668) 1.731 6.838 ( -0.393 5.244 1.147) 5.382 6.850 ( 0.482 2.296 1.446) 2.756 6.904 ( -1.907 1.401 -0.069) 2.368 7.020 ( 0.253 1.184 -1.428) 1.872 7.058 ( 0.133 -0.647 0.173) 0.683 7.118 ( 3.729 0.827 -3.432) 5.135 7.209 ( 1.136 1.084 -4.010) 4.306 7.342 ( -2.350 6.257 0.890) 6.743 7.356 ( -1.295 4.130 3.018) 5.277 7.410 ( -0.777 7.042 -2.152) 7.404 7.428 ( -0.862 8.662 -0.972) 8.758 7.485 ( -0.234 7.820 0.673) 7.853 7.533 ( 2.537 8.958 -1.794) 9.481 7.560 ( -3.407 10.857 0.847) 11.410 7.666 ( -2.696 8.373 -2.869) 9.253 7.773 ( 2.825 2.802 6.637) 7.739 7.961 ( -3.932 3.501 -1.024) 5.363 8.044 ( 1.225 2.227 1.104) 2.771 8.145 ( -0.208 2.342 -2.399) 3.359 8.439 ( 1.685 -0.415 2.961) 3.432 8.532 ( -2.080 -2.194 1.973) 3.610 8.709 ( -0.708 -0.400 -5.415) 5.476 8.756 ( -2.993 -2.064 -3.936) 5.359 8.939 ( 1.891 -6.395 3.280) 7.431 9.060 ( -4.029 -4.020 -2.371) 6.166 9.104 ( 1.100 -7.708 0.051) 7.786 9.125 ( 0.514 -8.940 -0.929) 9.003 9.295 ( 4.493 -6.289 0.027) 7.729 9.416 ( -0.527 -7.083 -0.944) 7.165 9.433 ( -0.392 -5.320 -0.098) 5.335 9.462 ( -0.636 -7.783 0.204) 7.812 ======================= Grid point 77 (30/63) ======================= q-point: (-0.50 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 1.183 ( -8.863 12.256 5.690) 16.160 1.183 ( 8.863 12.256 5.690) 16.160 1.371 ( -7.456 8.703 5.271) 12.614 1.371 ( 7.456 8.703 5.271) 12.614 1.452 ( -1.631 10.631 -3.345) 11.264 1.452 ( 1.631 10.631 -3.345) 11.264 1.780 ( -4.278 5.888 0.699) 7.312 1.780 ( 4.278 5.888 0.699) 7.312 1.862 ( -5.085 7.703 -5.674) 10.835 1.862 ( 5.085 7.703 -5.674) 10.835 1.971 ( -1.579 2.684 0.049) 3.114 1.971 ( 1.579 2.684 0.049) 3.114 2.155 ( -0.737 4.039 2.642) 4.882 2.155 ( 0.737 4.039 2.642) 4.882 2.265 ( -2.818 2.135 -0.911) 3.651 2.265 ( 2.818 2.135 -0.911) 3.651 2.363 ( -3.469 4.604 1.264) 5.901 2.363 ( 3.469 4.604 1.264) 5.901 2.432 ( -3.350 5.804 -1.008) 6.777 2.432 ( 3.350 5.804 -1.008) 6.777 2.486 ( -11.430 20.296 4.995) 23.823 2.486 ( 11.430 20.296 4.995) 23.823 2.634 ( -4.792 16.832 0.256) 17.503 2.634 ( 4.792 16.832 0.256) 17.503 2.875 ( -3.479 14.905 -4.780) 16.035 2.875 ( 3.479 14.905 -4.780) 16.035 2.972 ( -8.634 13.538 -9.810) 18.816 2.972 ( 8.634 13.538 -9.810) 18.816 3.356 ( -1.399 0.845 1.970) 2.560 3.356 ( 1.399 0.845 1.970) 2.560 3.462 ( -0.306 -5.248 2.178) 5.690 3.462 ( 0.306 -5.248 2.178) 5.690 3.692 ( -4.133 -4.735 5.319) 8.233 3.692 ( 4.133 -4.735 5.319) 8.233 4.026 ( -7.449 -3.307 -2.030) 8.399 4.026 ( 7.449 -3.307 -2.030) 8.399 4.989 ( -2.188 -0.957 0.511) 2.442 4.989 ( 2.188 -0.957 0.511) 2.442 5.383 ( -0.820 -1.958 -0.085) 2.125 5.383 ( 0.820 -1.958 -0.085) 2.125 5.847 ( -0.828 -2.107 0.770) 2.391 5.847 ( 0.828 -2.107 0.770) 2.391 6.223 ( -0.848 -2.385 0.096) 2.533 6.223 ( 0.848 -2.385 0.096) 2.533 6.377 ( -0.752 6.296 -1.087) 6.433 6.377 ( 0.752 6.296 -1.087) 6.433 6.479 ( -0.214 7.935 3.584) 8.710 6.479 ( 0.214 7.935 3.584) 8.710 6.600 ( -0.537 10.227 -1.387) 10.335 6.600 ( 0.537 10.227 -1.387) 10.335 6.629 ( -1.072 10.079 -0.397) 10.144 6.629 ( 1.072 10.079 -0.397) 10.144 6.820 ( -1.141 2.891 1.319) 3.376 6.820 ( 1.141 2.891 1.319) 3.376 6.868 ( -1.421 1.559 0.321) 2.134 6.868 ( 1.421 1.559 0.321) 2.134 7.042 ( -1.511 0.267 0.663) 1.671 7.042 ( 1.511 0.267 0.663) 1.671 7.198 ( -3.184 0.075 -4.599) 5.594 7.198 ( 3.184 0.075 -4.599) 5.594 7.324 ( -1.362 4.550 1.850) 5.097 7.324 ( 1.362 4.550 1.850) 5.097 7.404 ( -0.850 7.280 -2.418) 7.718 7.404 ( 0.850 7.280 -2.418) 7.718 7.501 ( -1.848 10.036 1.554) 10.322 7.501 ( 1.848 10.036 1.554) 10.322 7.600 ( -3.605 9.446 -2.466) 10.407 7.600 ( 3.605 9.446 -2.466) 10.407 7.858 ( -5.398 4.319 4.435) 8.213 7.858 ( 5.398 4.319 4.435) 8.213 8.102 ( -3.453 0.581 -1.585) 3.843 8.102 ( 3.453 0.581 -1.585) 3.843 8.482 ( -2.551 -0.425 2.910) 3.893 8.482 ( 2.551 -0.425 2.910) 3.893 8.713 ( -1.173 0.962 -5.450) 5.657 8.713 ( 1.173 0.962 -5.450) 5.657 8.988 ( -3.096 -5.354 1.039) 6.271 8.988 ( 3.096 -5.354 1.039) 6.271 9.125 ( -0.655 -8.514 -0.407) 8.549 9.125 ( 0.655 -8.514 -0.407) 8.549 9.373 ( -3.245 -7.126 -1.461) 7.965 9.373 ( 3.245 -7.126 -1.461) 7.965 9.446 ( -0.948 -7.767 1.066) 7.897 9.446 ( 0.948 -7.767 1.066) 7.897 ======================= Grid point 80 (31/63) ======================= q-point: ( 0.00 0.23 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 1.280 ( 0.000 14.302 8.194) 16.483 1.547 ( 0.000 6.267 5.793) 8.534 1.555 ( 0.000 18.383 2.488) 18.551 1.692 ( 0.000 5.757 -7.745) 9.650 1.749 ( 0.000 5.284 -1.420) 5.471 1.772 ( 0.000 1.708 -4.667) 4.970 1.813 ( 0.000 9.360 -2.280) 9.634 1.858 ( 0.000 4.758 -1.427) 4.967 1.879 ( 0.000 8.037 -3.359) 8.711 1.916 ( 0.000 5.633 -2.513) 6.168 2.067 ( 0.000 5.651 2.851) 6.329 2.089 ( 0.000 2.690 4.313) 5.083 2.139 ( 0.000 1.425 2.608) 2.972 2.227 ( 0.000 2.827 6.337) 6.939 2.291 ( 0.000 2.038 -1.552) 2.562 2.304 ( 0.000 5.661 6.181) 8.382 2.338 ( 0.000 4.768 -3.955) 6.194 2.450 ( 0.000 1.723 -2.373) 2.933 2.498 ( 0.000 2.770 -1.246) 3.037 2.534 ( 0.000 2.157 -3.277) 3.923 2.763 ( 0.000 22.042 2.842) 22.225 2.835 ( 0.000 12.537 0.973) 12.575 2.980 ( 0.000 3.852 -7.053) 8.037 3.074 ( 0.000 19.132 -8.520) 20.944 3.102 ( 0.000 6.072 3.920) 7.228 3.214 ( 0.000 16.235 -1.964) 16.354 3.247 ( 0.000 6.274 0.767) 6.321 3.310 ( 0.000 -1.011 -0.286) 1.051 3.362 ( 0.000 2.550 1.400) 2.909 3.388 ( 0.000 5.287 1.209) 5.423 3.452 ( 0.000 7.607 0.178) 7.609 3.497 ( 0.000 4.551 0.064) 4.552 3.608 ( 0.000 3.770 6.174) 7.234 3.772 ( 0.000 12.241 -2.232) 12.443 3.819 ( 0.000 2.421 5.199) 5.735 4.033 ( 0.000 -7.488 -3.893) 8.440 4.950 ( 0.000 1.596 1.010) 1.889 5.012 ( 0.000 -0.520 -1.814) 1.887 5.325 ( 0.000 -3.941 1.416) 4.188 5.336 ( 0.000 -1.905 0.564) 1.987 5.773 ( 0.000 0.608 1.779) 1.880 5.844 ( 0.000 1.443 -0.743) 1.624 6.152 ( 0.000 -3.140 0.978) 3.288 6.189 ( 0.000 -3.576 -0.036) 3.576 6.374 ( 0.000 -0.006 -0.142) 0.142 6.458 ( 0.000 3.094 -2.940) 4.267 6.499 ( 0.000 -1.866 5.019) 5.354 6.602 ( 0.000 1.715 0.759) 1.875 6.709 ( 0.000 0.089 1.999) 2.001 6.723 ( 0.000 7.316 -0.219) 7.319 6.756 ( 0.000 5.415 -0.120) 5.416 6.816 ( 0.000 5.339 0.558) 5.368 6.873 ( 0.000 7.756 -1.270) 7.860 6.890 ( 0.000 3.419 -1.440) 3.710 6.937 ( 0.000 3.440 2.523) 4.266 6.975 ( 0.000 3.929 2.110) 4.459 7.036 ( 0.000 -0.235 -3.937) 3.944 7.109 ( 0.000 6.306 -2.739) 6.875 7.140 ( 0.000 3.510 -0.984) 3.645 7.223 ( 0.000 1.620 -5.800) 6.022 7.421 ( 0.000 1.536 4.234) 4.504 7.514 ( 0.000 4.939 -0.207) 4.943 7.531 ( 0.000 4.177 -1.730) 4.521 7.581 ( 0.000 2.745 -1.659) 3.207 7.661 ( 0.000 9.078 0.633) 9.100 7.673 ( 0.000 9.324 1.952) 9.526 7.775 ( 0.000 2.964 4.814) 5.654 7.844 ( 0.000 6.459 0.830) 6.513 7.875 ( 0.000 10.778 -0.376) 10.784 7.999 ( 0.000 2.358 -3.783) 4.458 8.140 ( 0.000 1.430 0.657) 1.574 8.183 ( 0.000 0.876 -1.220) 1.502 8.482 ( 0.000 6.429 2.098) 6.762 8.501 ( 0.000 -3.028 3.010) 4.269 8.645 ( 0.000 -8.870 -0.948) 8.921 8.673 ( 0.000 -1.574 -4.464) 4.733 8.806 ( 0.000 -3.729 2.527) 4.505 8.917 ( 0.000 -9.276 0.177) 9.278 8.920 ( 0.000 -9.547 0.108) 9.547 9.001 ( 0.000 -6.052 -7.375) 9.540 9.206 ( 0.000 0.382 4.412) 4.429 9.243 ( 0.000 -7.331 3.975) 8.339 9.315 ( 0.000 -6.732 -0.232) 6.736 9.420 ( 0.000 -1.825 -4.525) 4.879 ======================= Grid point 81 (32/63) ======================= q-point: ( 0.25 0.23 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 1.321 ( 3.847 13.004 7.838) 15.663 1.510 ( -3.713 7.442 5.960) 10.232 1.553 ( 0.256 16.361 2.364) 16.533 1.639 ( -3.235 8.987 -4.086) 10.389 1.708 ( -3.568 8.088 -3.459) 9.493 1.729 ( -3.081 5.134 -2.329) 6.425 1.839 ( 1.343 6.103 0.399) 6.262 1.857 ( 3.033 7.647 -5.742) 10.033 1.950 ( 3.199 4.307 -1.002) 5.458 1.981 ( -1.824 4.612 3.098) 5.847 1.998 ( 4.026 3.270 -2.480) 5.749 2.064 ( -4.428 3.295 0.358) 5.531 2.171 ( 0.556 1.923 3.556) 4.081 2.230 ( 2.665 3.687 1.694) 4.854 2.284 ( 1.599 3.177 -0.347) 3.574 2.345 ( -1.110 3.151 -2.572) 4.216 2.370 ( -0.122 1.938 1.282) 2.327 2.436 ( 2.561 2.902 2.414) 4.562 2.491 ( -0.407 2.124 -3.499) 4.113 2.534 ( -1.175 2.987 -1.263) 3.449 2.822 ( 4.499 10.107 2.077) 11.257 2.832 ( 2.796 23.922 2.800) 24.247 2.976 ( -1.229 6.836 -4.772) 8.426 3.075 ( -0.904 10.269 -3.131) 10.773 3.158 ( 4.332 15.359 -1.615) 16.040 3.198 ( -1.362 12.151 -1.658) 12.339 3.210 ( -2.858 9.987 -0.406) 10.396 3.324 ( 1.272 -0.925 0.845) 1.785 3.351 ( -0.987 4.604 0.666) 4.755 3.379 ( -2.869 8.630 -1.530) 9.222 3.402 ( -1.548 3.895 0.377) 4.208 3.469 ( -2.931 3.445 -1.305) 4.708 3.630 ( 1.937 6.412 6.756) 9.513 3.716 ( -2.762 5.404 4.476) 7.541 3.890 ( 4.091 3.300 -0.414) 5.272 4.012 ( -1.979 -6.263 -3.494) 7.439 4.961 ( 0.980 1.302 0.562) 1.724 5.005 ( -0.704 -0.276 -1.456) 1.640 5.329 ( 0.334 -3.485 1.275) 3.726 5.337 ( 0.062 -2.256 0.731) 2.372 5.791 ( 1.658 0.192 1.356) 2.151 5.841 ( -0.383 0.919 -0.384) 1.067 6.152 ( 0.136 -3.096 0.792) 3.198 6.179 ( -0.870 -3.447 0.053) 3.556 6.387 ( 1.302 0.045 0.321) 1.341 6.454 ( -1.106 0.838 -0.001) 1.388 6.512 ( 1.974 0.437 1.688) 2.634 6.596 ( -0.901 1.380 0.215) 1.662 6.729 ( 1.672 3.804 0.667) 4.209 6.750 ( 2.753 3.982 1.368) 5.030 6.779 ( 2.073 4.585 -0.226) 5.037 6.809 ( -0.647 7.019 0.461) 7.064 6.862 ( -1.524 4.736 -0.849) 5.047 6.899 ( 0.030 4.672 0.540) 4.703 6.924 ( 0.107 4.029 1.505) 4.302 6.983 ( -0.113 5.107 1.772) 5.407 7.051 ( 1.281 1.009 -3.894) 4.222 7.095 ( -1.134 4.883 -2.918) 5.800 7.135 ( 0.497 1.024 -1.504) 1.886 7.228 ( -0.233 0.915 -5.863) 5.938 7.410 ( -0.972 1.773 3.949) 4.437 7.447 ( -4.286 3.054 1.963) 5.617 7.534 ( -0.564 4.882 -2.472) 5.501 7.557 ( -1.771 3.659 -2.065) 4.560 7.674 ( 1.644 10.198 1.903) 10.503 7.715 ( 2.998 8.503 -0.094) 9.016 7.778 ( -1.053 7.676 3.241) 8.399 7.833 ( -0.631 6.414 1.899) 6.719 7.890 ( 2.069 9.165 -0.204) 9.398 8.003 ( 0.099 1.821 -3.865) 4.273 8.108 ( -2.485 2.525 1.616) 3.894 8.160 ( -2.316 -0.649 -0.955) 2.588 8.471 ( -0.453 2.775 2.146) 3.538 8.491 ( -0.894 -1.252 2.735) 3.138 8.656 ( 1.315 -7.127 -1.832) 7.475 8.692 ( 0.835 -2.215 -3.792) 4.471 8.845 ( 3.740 -1.501 1.702) 4.374 8.921 ( 0.256 -9.757 0.037) 9.760 8.924 ( 0.387 -10.126 -0.050) 10.134 8.992 ( -1.227 -3.356 -5.747) 6.768 9.206 ( 0.507 -1.972 3.578) 4.116 9.250 ( 0.399 -7.291 3.194) 7.970 9.314 ( -0.082 -6.229 -0.128) 6.230 9.376 ( -3.779 -2.345 -3.362) 5.575 ======================= Grid point 82 (33/63) ======================= q-point: (-0.50 0.23 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 1.416 ( -5.255 10.290 6.763) 13.388 1.416 ( 5.255 10.290 6.763) 13.388 1.582 ( -2.551 11.456 0.955) 11.775 1.582 ( 2.551 11.456 0.955) 11.775 1.677 ( -0.850 10.462 -3.226) 10.981 1.677 ( 0.850 10.462 -3.226) 10.981 1.883 ( -1.952 5.218 -0.745) 5.621 1.883 ( 1.952 5.218 -0.745) 5.621 1.967 ( -2.948 4.762 -2.139) 5.995 1.967 ( 2.948 4.762 -2.139) 5.995 2.025 ( -1.635 2.324 0.771) 2.944 2.025 ( 1.635 2.324 0.771) 2.944 2.226 ( -4.167 3.170 -0.949) 5.321 2.226 ( 4.167 3.170 -0.949) 5.321 2.298 ( -0.898 2.152 -1.694) 2.882 2.298 ( 0.898 2.152 -1.694) 2.882 2.428 ( -4.862 1.790 1.837) 5.497 2.428 ( 4.862 1.790 1.837) 5.497 2.502 ( -2.153 3.041 -0.507) 3.760 2.502 ( 2.153 3.041 -0.507) 3.760 2.906 ( -5.259 10.423 -0.499) 11.685 2.906 ( 5.259 10.423 -0.499) 11.685 2.979 ( -7.966 17.769 2.875) 19.684 2.979 ( 7.966 17.769 2.875) 19.684 3.176 ( -0.799 9.471 -2.986) 9.963 3.176 ( 0.799 9.471 -2.986) 9.963 3.270 ( -5.728 14.839 -3.002) 16.187 3.270 ( 5.728 14.839 -3.002) 16.187 3.345 ( -0.488 0.477 0.032) 0.683 3.345 ( 0.488 0.477 0.032) 0.683 3.416 ( -2.043 2.953 -0.743) 3.667 3.416 ( 2.043 2.953 -0.743) 3.667 3.671 ( -2.056 5.207 6.674) 8.711 3.671 ( 2.056 5.207 6.674) 8.711 3.961 ( -3.094 -2.155 -2.419) 4.479 3.961 ( 3.094 -2.155 -2.419) 4.479 4.985 ( -1.266 0.494 -0.477) 1.440 4.985 ( 1.266 0.494 -0.477) 1.440 5.336 ( -0.272 -2.810 0.999) 2.995 5.336 ( 0.272 -2.810 0.999) 2.995 5.824 ( -1.357 0.085 0.473) 1.439 5.824 ( 1.357 0.085 0.473) 1.439 6.161 ( -0.781 -3.175 0.372) 3.291 6.161 ( 0.781 -3.175 0.372) 3.291 6.421 ( -1.944 0.034 1.044) 2.207 6.421 ( 1.944 0.034 1.044) 2.207 6.562 ( -2.450 1.237 -0.114) 2.747 6.562 ( 2.450 1.237 -0.114) 2.747 6.770 ( -2.159 5.312 0.277) 5.741 6.770 ( 2.159 5.312 0.277) 5.741 6.808 ( -2.564 4.912 0.075) 5.542 6.808 ( 2.564 4.912 0.075) 5.542 6.858 ( -3.332 3.198 1.875) 4.984 6.858 ( 3.332 3.198 1.875) 4.984 6.957 ( -2.193 6.215 0.649) 6.622 6.957 ( 2.193 6.215 0.649) 6.622 7.073 ( -1.066 2.827 -2.464) 3.898 7.073 ( 1.066 2.827 -2.464) 3.898 7.186 ( -3.738 -0.997 -4.864) 6.215 7.186 ( 3.738 -0.997 -4.864) 6.215 7.397 ( -0.421 2.422 3.711) 4.451 7.397 ( 0.421 2.422 3.711) 4.451 7.531 ( -0.594 4.749 -2.750) 5.519 7.531 ( 0.594 4.749 -2.750) 5.519 7.719 ( -2.457 10.205 1.422) 10.592 7.719 ( 2.457 10.205 1.422) 10.592 7.794 ( -2.889 8.573 1.212) 9.127 7.794 ( 2.889 8.573 1.212) 9.127 7.963 ( -4.139 5.524 -0.650) 6.934 7.963 ( 4.139 5.524 -0.650) 6.934 8.104 ( -2.441 -0.464 -0.059) 2.486 8.104 ( 2.441 -0.464 -0.059) 2.486 8.474 ( -0.672 0.098 2.415) 2.508 8.474 ( 0.672 0.098 2.415) 2.508 8.686 ( -1.264 -4.497 -2.742) 5.416 8.686 ( 1.264 -4.497 -2.742) 5.416 8.920 ( -1.271 -6.653 -0.181) 6.776 8.920 ( 1.271 -6.653 -0.181) 6.776 8.942 ( -2.970 -3.422 -1.612) 4.810 8.942 ( 2.970 -3.422 -1.612) 4.810 9.236 ( -2.024 -5.799 1.942) 6.442 9.236 ( 2.024 -5.799 1.942) 6.442 9.319 ( -1.133 -4.587 -0.666) 4.772 9.319 ( 1.133 -4.587 -0.666) 4.772 ======================= Grid point 85 (34/63) ======================= q-point: ( 0.00 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 1.545 ( 0.000 11.664 3.197) 12.094 1.666 ( 0.000 5.231 5.331) 7.469 1.772 ( 0.000 2.254 -5.824) 6.245 1.810 ( 0.000 3.009 -0.688) 3.086 1.844 ( 0.000 7.805 -0.122) 7.806 1.851 ( 0.000 4.990 0.101) 4.991 1.960 ( 0.000 5.592 -1.730) 5.853 1.999 ( 0.000 9.462 -1.074) 9.523 2.034 ( 0.000 5.501 -3.325) 6.428 2.078 ( 0.000 10.432 -3.655) 11.054 2.143 ( 0.000 4.115 3.423) 5.352 2.197 ( 0.000 5.991 1.628) 6.208 2.201 ( 0.000 4.757 4.240) 6.373 2.281 ( 0.000 3.120 3.553) 4.728 2.334 ( 0.000 2.978 -1.239) 3.225 2.379 ( 0.000 1.307 -3.557) 3.789 2.407 ( 0.000 4.401 4.106) 6.019 2.472 ( 0.000 1.156 -2.571) 2.819 2.536 ( 0.000 1.162 -2.181) 2.472 2.565 ( 0.000 1.154 -1.955) 2.270 2.845 ( 0.000 -1.188 0.897) 1.489 2.953 ( 0.000 -4.440 -6.057) 7.510 3.037 ( 0.000 -6.647 1.598) 6.837 3.105 ( 0.000 -9.947 0.076) 9.947 3.252 ( 0.000 -4.225 1.913) 4.638 3.292 ( 0.000 -2.524 -0.249) 2.536 3.373 ( 0.000 24.216 2.825) 24.380 3.418 ( 0.000 -8.058 4.992) 9.479 3.522 ( 0.000 16.955 -3.468) 17.306 3.524 ( 0.000 -4.399 -0.683) 4.452 3.589 ( 0.000 15.084 2.811) 15.343 3.736 ( 0.000 17.184 -2.791) 17.409 3.794 ( 0.000 17.037 4.697) 17.672 3.985 ( 0.000 6.550 -3.032) 7.218 4.024 ( 0.000 12.721 0.063) 12.721 4.059 ( 0.000 12.806 -1.422) 12.884 4.991 ( 0.000 2.136 -0.435) 2.180 5.013 ( 0.000 0.733 -1.646) 1.802 5.246 ( 0.000 -3.836 2.647) 4.660 5.292 ( 0.000 -2.524 0.483) 2.570 5.802 ( 0.000 2.220 1.738) 2.820 5.886 ( 0.000 2.665 -1.406) 3.013 6.101 ( 0.000 -1.845 0.287) 1.867 6.119 ( 0.000 -3.225 -0.080) 3.226 6.376 ( 0.000 0.351 1.335) 1.380 6.466 ( 0.000 -1.120 4.497) 4.635 6.499 ( 0.000 1.047 -3.219) 3.385 6.595 ( 0.000 -1.767 -0.502) 1.837 6.704 ( 0.000 0.753 3.684) 3.760 6.800 ( 0.000 -0.165 2.249) 2.255 6.814 ( 0.000 2.288 0.091) 2.289 6.888 ( 0.000 2.471 0.078) 2.472 6.912 ( 0.000 1.631 -3.079) 3.485 7.022 ( 0.000 -0.747 -0.881) 1.155 7.047 ( 0.000 6.499 -0.610) 6.528 7.059 ( 0.000 7.455 1.009) 7.523 7.063 ( 0.000 4.039 1.132) 4.194 7.201 ( 0.000 1.981 -2.385) 3.101 7.234 ( 0.000 5.304 -2.458) 5.846 7.264 ( 0.000 2.444 -5.172) 5.721 7.445 ( 0.000 1.258 3.450) 3.673 7.569 ( 0.000 0.908 0.270) 0.947 7.572 ( 0.000 -0.094 0.194) 0.215 7.612 ( 0.000 0.969 -3.348) 3.485 7.794 ( 0.000 3.954 -0.157) 3.957 7.813 ( 0.000 3.087 0.002) 3.087 7.844 ( 0.000 4.733 4.416) 6.474 7.903 ( 0.000 0.575 0.926) 1.090 8.030 ( 0.000 3.643 -2.757) 4.569 8.069 ( 0.000 3.266 -3.646) 4.895 8.177 ( 0.000 -0.083 0.960) 0.963 8.180 ( 0.000 2.576 1.198) 2.841 8.402 ( 0.000 -6.169 3.331) 7.011 8.460 ( 0.000 -8.678 0.623) 8.700 8.605 ( 0.000 3.204 -0.754) 3.291 8.639 ( 0.000 -3.675 -3.236) 4.896 8.738 ( 0.000 -6.992 1.445) 7.140 8.753 ( 0.000 -4.635 1.764) 4.959 8.789 ( 0.000 0.627 0.124) 0.639 8.902 ( 0.000 -3.953 -5.502) 6.775 9.129 ( 0.000 -3.953 3.812) 5.492 9.197 ( 0.000 -4.337 -0.079) 4.338 9.226 ( 0.000 0.464 2.835) 2.873 9.368 ( 0.000 -3.234 -2.909) 4.350 ======================= Grid point 86 (35/63) ======================= q-point: ( 0.25 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 1.561 ( 1.606 10.684 3.504) 11.358 1.648 ( -1.757 6.016 4.873) 7.939 1.784 ( 0.702 4.065 -3.468) 5.389 1.794 ( -1.007 4.173 -0.667) 4.345 1.817 ( -1.390 7.738 -1.325) 7.973 1.847 ( -0.719 4.853 -1.459) 5.119 1.995 ( 2.293 6.115 -1.122) 6.627 2.018 ( 1.218 9.588 -0.043) 9.665 2.046 ( 1.109 2.283 -4.026) 4.760 2.068 ( -0.459 8.237 -0.124) 8.251 2.103 ( -2.921 6.792 2.061) 7.675 2.164 ( -1.085 6.675 0.023) 6.762 2.231 ( -0.214 3.921 2.007) 4.410 2.307 ( 4.916 3.497 2.464) 6.517 2.346 ( -0.114 4.141 -1.269) 4.333 2.385 ( 0.683 1.853 -1.409) 2.426 2.408 ( -3.537 1.814 -0.732) 4.042 2.488 ( 2.609 2.557 2.324) 4.329 2.518 ( 0.735 0.702 -3.107) 3.269 2.579 ( -1.031 1.537 -1.152) 2.180 2.838 ( 1.544 -3.374 1.224) 3.907 2.953 ( -0.001 -6.539 -3.828) 7.577 3.063 ( 2.249 -5.854 1.497) 6.447 3.139 ( -2.701 -3.313 -0.985) 4.387 3.179 ( -1.669 -6.840 2.568) 7.494 3.242 ( -3.572 -3.602 -1.054) 5.181 3.357 ( 1.023 5.086 2.441) 5.733 3.472 ( -2.508 4.452 -1.772) 5.408 3.513 ( 5.052 8.149 4.141) 10.444 3.578 ( 2.488 11.489 -0.046) 11.755 3.597 ( 1.043 16.552 1.675) 16.670 3.725 ( -1.957 18.765 -2.727) 19.063 3.819 ( 2.758 13.059 3.739) 13.861 3.966 ( -2.999 14.206 -0.569) 14.531 3.991 ( -0.794 7.316 -1.657) 7.543 4.051 ( -1.345 10.586 -2.115) 10.879 4.996 ( 0.462 1.974 -0.592) 2.112 5.012 ( -0.171 0.968 -1.447) 1.749 5.254 ( 0.699 -3.785 2.328) 4.499 5.286 ( -0.577 -2.889 0.798) 3.052 5.818 ( 1.513 2.314 1.277) 3.045 5.878 ( -0.824 2.653 -0.965) 2.941 6.100 ( -0.021 -2.029 0.254) 2.045 6.113 ( -0.523 -2.997 -0.022) 3.042 6.388 ( 1.126 0.227 1.604) 1.973 6.447 ( -1.455 -0.594 3.036) 3.419 6.524 ( 1.904 0.201 -1.953) 2.735 6.588 ( -0.786 -1.609 -0.895) 2.002 6.738 ( 3.095 0.592 3.416) 4.647 6.810 ( 0.827 -0.538 1.903) 2.143 6.830 ( 1.475 2.274 0.440) 2.745 6.869 ( -0.753 1.071 0.271) 1.337 6.944 ( 0.228 3.421 -1.456) 3.725 7.005 ( -0.440 3.522 1.061) 3.705 7.035 ( -0.094 4.945 0.161) 4.948 7.068 ( 1.814 2.168 -4.750) 5.527 7.094 ( 1.226 5.354 2.318) 5.962 7.172 ( -1.739 2.683 -1.608) 3.579 7.208 ( -2.109 5.006 -2.148) 5.842 7.248 ( -2.486 1.685 -6.344) 7.019 7.436 ( -0.753 1.147 3.575) 3.829 7.474 ( -4.373 0.296 3.499) 5.608 7.602 ( -0.278 1.928 -2.995) 3.573 7.608 ( -0.185 1.486 -2.911) 3.274 7.822 ( 2.231 3.544 0.102) 4.189 7.838 ( 1.765 3.164 -0.043) 3.624 7.882 ( 3.021 4.841 4.021) 6.981 7.917 ( 1.256 1.600 1.950) 2.818 8.037 ( 0.823 3.479 -2.886) 4.595 8.061 ( -0.489 3.246 -3.354) 4.693 8.135 ( -3.525 -0.284 0.536) 3.577 8.143 ( -3.159 1.128 0.169) 3.358 8.419 ( 1.397 -4.746 3.720) 6.189 8.477 ( 0.344 -7.496 1.949) 7.753 8.578 ( -0.729 2.712 -1.129) 3.026 8.634 ( -0.663 -3.667 -3.369) 5.024 8.730 ( -0.310 -8.326 0.876) 8.378 8.739 ( -1.269 -6.251 1.010) 6.458 8.856 ( 5.124 0.660 -0.516) 5.192 8.926 ( 1.772 -3.403 -4.472) 5.892 9.137 ( 0.834 -3.644 3.622) 5.205 9.200 ( -1.265 -0.145 2.365) 2.686 9.214 ( 0.497 -3.232 0.255) 3.280 9.327 ( -3.721 -2.641 -2.316) 5.117 ======================= Grid point 87 (36/63) ======================= q-point: (-0.50 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 1.604 ( -2.443 8.322 4.184) 9.630 1.604 ( 2.443 8.322 4.184) 9.630 1.783 ( -0.252 7.102 -0.166) 7.109 1.783 ( 0.252 7.102 -0.166) 7.109 1.824 ( -1.366 4.336 -3.206) 5.563 1.824 ( 1.366 4.336 -3.206) 5.563 2.028 ( -1.112 7.436 -1.027) 7.589 2.028 ( 1.112 7.436 -1.027) 7.589 2.054 ( -0.957 4.431 -0.347) 4.546 2.054 ( 0.957 4.431 -0.347) 4.546 2.109 ( -2.694 7.296 0.671) 7.806 2.109 ( 2.694 7.296 0.671) 7.806 2.293 ( -4.483 3.610 -0.790) 5.810 2.293 ( 4.483 3.610 -0.790) 5.810 2.360 ( -0.659 3.707 -1.413) 4.022 2.360 ( 0.659 3.707 -1.413) 4.022 2.448 ( -4.888 0.715 1.429) 5.143 2.448 ( 4.888 0.715 1.429) 5.143 2.556 ( -1.460 2.328 -0.826) 2.869 2.556 ( 1.460 2.328 -0.826) 2.869 2.920 ( -5.036 -5.810 0.891) 7.740 2.920 ( 5.036 -5.810 0.891) 7.740 3.071 ( -1.309 -6.600 -1.047) 6.810 3.071 ( 1.309 -6.600 -1.047) 6.810 3.195 ( -1.747 -2.378 1.081) 3.143 3.195 ( 1.747 -2.378 1.081) 3.143 3.411 ( -3.525 0.470 -0.292) 3.569 3.411 ( 3.525 0.470 -0.292) 3.569 3.580 ( -1.812 15.114 2.408) 15.411 3.580 ( 1.812 15.114 2.408) 15.411 3.661 ( -4.056 16.440 -0.472) 16.939 3.661 ( 4.056 16.440 -0.472) 16.939 3.888 ( -3.976 14.081 1.616) 14.721 3.888 ( 3.976 14.081 1.616) 14.721 4.011 ( -2.162 8.179 -2.725) 8.888 4.011 ( 2.162 8.179 -2.725) 8.888 5.006 ( -0.457 1.507 -0.996) 1.864 5.006 ( 0.457 1.507 -0.996) 1.864 5.271 ( -0.920 -3.491 1.556) 3.931 5.271 ( 0.920 -3.491 1.556) 3.931 5.852 ( -1.710 2.524 0.156) 3.052 5.852 ( 1.710 2.524 0.156) 3.052 6.103 ( -0.402 -2.493 0.122) 2.528 6.103 ( 0.402 -2.493 0.122) 2.528 6.416 ( -1.619 -0.136 2.236) 2.765 6.416 ( 1.619 -0.136 2.236) 2.765 6.562 ( -1.758 -0.881 -1.486) 2.464 6.562 ( 1.758 -0.881 -1.486) 2.464 6.803 ( -2.488 -0.233 2.474) 3.517 6.803 ( 2.488 -0.233 2.474) 3.517 6.854 ( -0.861 1.495 0.723) 1.871 6.854 ( 0.861 1.495 0.723) 1.871 6.958 ( -2.809 3.778 0.407) 4.725 6.958 ( 2.809 3.778 0.407) 4.725 7.074 ( -1.813 5.153 0.041) 5.463 7.074 ( 1.813 5.153 0.041) 5.463 7.154 ( -3.994 1.295 -4.733) 6.327 7.154 ( 3.994 1.295 -4.733) 6.327 7.174 ( -0.855 3.569 -2.167) 4.262 7.174 ( 0.855 3.569 -2.167) 4.262 7.429 ( -0.492 1.127 3.978) 4.164 7.429 ( 0.492 1.127 3.978) 4.164 7.601 ( -0.260 2.175 -3.353) 4.006 7.601 ( 0.260 2.175 -3.353) 4.006 7.855 ( -0.539 3.018 0.321) 3.083 7.855 ( 0.539 3.018 0.321) 3.083 7.927 ( -0.993 4.783 2.971) 5.718 7.927 ( 0.993 4.783 2.971) 5.718 8.067 ( -1.442 4.065 -2.624) 5.049 8.067 ( 1.442 4.065 -2.624) 5.049 8.081 ( -1.734 -1.478 -0.671) 2.375 8.081 ( 1.734 -1.478 -0.671) 2.375 8.452 ( -1.899 -4.117 3.675) 5.836 8.452 ( 1.899 -4.117 3.675) 5.836 8.605 ( -2.243 -1.624 -2.583) 3.787 8.605 ( 2.243 -1.624 -2.583) 3.787 8.725 ( -0.054 -8.424 0.606) 8.446 8.725 ( 0.054 -8.424 0.606) 8.446 8.935 ( -1.790 -1.851 -2.685) 3.720 8.935 ( 1.790 -1.851 -2.685) 3.720 9.162 ( -1.731 -1.367 3.312) 3.979 9.162 ( 1.731 -1.367 3.312) 3.979 9.251 ( -3.100 -2.508 -1.097) 4.135 9.251 ( 3.100 -2.508 -1.097) 4.135 ======================= Grid point 90 (37/63) ======================= q-point: ( 0.00 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 1.741 ( 0.000 5.758 2.321) 6.208 1.755 ( 0.000 5.413 0.683) 5.456 1.793 ( 0.000 0.391 -2.851) 2.878 1.863 ( 0.000 2.023 0.564) 2.100 1.946 ( 0.000 3.831 -0.268) 3.841 1.950 ( 0.000 3.915 -0.198) 3.920 2.043 ( 0.000 2.431 -1.940) 3.110 2.054 ( 0.000 -0.401 -3.368) 3.391 2.248 ( 0.000 10.666 -0.399) 10.674 2.260 ( 0.000 6.838 0.730) 6.877 2.262 ( 0.000 2.829 0.758) 2.929 2.281 ( 0.000 8.777 -1.561) 8.915 2.325 ( 0.000 6.414 2.950) 7.060 2.380 ( 0.000 5.025 2.369) 5.556 2.406 ( 0.000 4.211 0.476) 4.238 2.410 ( 0.000 1.585 -1.644) 2.284 2.496 ( 0.000 4.630 1.428) 4.845 2.502 ( 0.000 1.696 -0.774) 1.864 2.549 ( 0.000 0.383 -2.189) 2.222 2.600 ( 0.000 2.479 -1.961) 3.161 2.790 ( 0.000 -3.630 3.358) 4.944 2.832 ( 0.000 -7.036 -2.094) 7.341 2.890 ( 0.000 -6.657 -2.464) 7.098 2.909 ( 0.000 -8.743 -0.050) 8.743 3.132 ( 0.000 -7.343 2.538) 7.769 3.191 ( 0.000 -10.385 0.365) 10.391 3.219 ( 0.000 -5.668 4.106) 6.999 3.321 ( 0.000 -10.872 -0.166) 10.873 3.802 ( 0.000 14.839 -0.233) 14.840 3.844 ( 0.000 12.619 -1.499) 12.707 3.892 ( 0.000 14.631 3.897) 15.141 4.010 ( 0.000 10.774 0.139) 10.775 4.116 ( 0.000 12.442 0.261) 12.444 4.156 ( 0.000 8.242 -0.678) 8.269 4.260 ( 0.000 10.004 -1.244) 10.082 4.299 ( 0.000 9.696 -2.220) 9.947 5.031 ( 0.000 1.786 -0.415) 1.834 5.043 ( 0.000 2.109 -1.139) 2.397 5.172 ( 0.000 -3.337 2.845) 4.385 5.233 ( 0.000 -3.269 0.219) 3.276 5.858 ( 0.000 3.254 1.370) 3.531 5.947 ( 0.000 3.137 -2.235) 3.852 6.060 ( 0.000 -2.665 0.179) 2.671 6.076 ( 0.000 -0.768 -0.772) 1.088 6.390 ( 0.000 1.055 1.767) 2.058 6.457 ( 0.000 0.230 3.421) 3.429 6.499 ( 0.000 -1.110 -2.416) 2.659 6.549 ( 0.000 -2.390 -0.099) 2.392 6.749 ( 0.000 3.397 4.226) 5.422 6.790 ( 0.000 -0.020 3.716) 3.716 6.834 ( 0.000 -0.122 1.066) 1.073 6.941 ( 0.000 2.935 -0.995) 3.098 6.948 ( 0.000 1.536 -2.490) 2.926 7.002 ( 0.000 -0.778 -0.998) 1.266 7.111 ( 0.000 0.766 2.115) 2.249 7.155 ( 0.000 3.670 0.010) 3.670 7.196 ( 0.000 -0.347 -2.465) 2.489 7.210 ( 0.000 4.937 -0.328) 4.948 7.300 ( 0.000 0.856 0.822) 1.187 7.327 ( 0.000 3.869 -4.286) 5.774 7.486 ( 0.000 2.875 0.466) 2.912 7.560 ( 0.000 -1.700 -0.108) 1.703 7.565 ( 0.000 -0.070 -3.636) 3.637 7.617 ( 0.000 -0.492 -2.906) 2.948 7.837 ( 0.000 0.763 -0.678) 1.021 7.845 ( 0.000 0.658 -0.478) 0.813 7.901 ( 0.000 -0.410 0.692) 0.804 7.913 ( 0.000 1.461 0.826) 1.678 8.049 ( 0.000 0.537 -0.151) 0.558 8.122 ( 0.000 1.930 -2.184) 2.914 8.194 ( 0.000 0.372 2.801) 2.826 8.221 ( 0.000 1.588 0.663) 1.721 8.297 ( 0.000 -2.950 1.305) 3.226 8.306 ( 0.000 -6.457 1.745) 6.688 8.516 ( 0.000 -6.717 -1.140) 6.813 8.533 ( 0.000 -6.511 -1.505) 6.682 8.715 ( 0.000 1.369 1.255) 1.858 8.720 ( 0.000 -0.139 0.522) 0.540 8.802 ( 0.000 -0.160 -0.286) 0.328 8.828 ( 0.000 -3.449 -2.587) 4.311 9.075 ( 0.000 -1.671 2.439) 2.956 9.116 ( 0.000 -3.443 0.121) 3.445 9.231 ( 0.000 -0.175 1.572) 1.581 9.299 ( 0.000 -3.321 -1.286) 3.561 ======================= Grid point 91 (38/63) ======================= q-point: ( 0.25 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 1.742 ( 0.109 5.271 2.281) 5.744 1.753 ( -0.238 5.933 0.582) 5.967 1.810 ( 1.559 0.423 -2.379) 2.876 1.861 ( -0.208 1.847 0.032) 1.859 1.929 ( -1.414 3.340 -0.421) 3.651 1.934 ( -1.268 4.225 -0.141) 4.413 2.055 ( 0.873 1.264 -2.165) 2.655 2.062 ( 0.553 -0.185 -2.989) 3.045 2.238 ( -0.801 8.383 0.526) 8.437 2.245 ( -1.181 7.378 0.313) 7.478 2.265 ( 0.864 9.559 0.379) 9.605 2.288 ( 0.486 5.930 -0.356) 5.960 2.335 ( 1.155 6.357 1.127) 6.558 2.395 ( 1.525 4.441 0.862) 4.774 2.423 ( 0.168 2.523 -0.010) 2.529 2.435 ( -2.128 1.981 -0.911) 3.047 2.446 ( 1.381 3.726 0.177) 3.978 2.532 ( 0.656 1.077 -1.228) 1.760 2.544 ( -0.415 2.762 0.852) 2.920 2.599 ( 0.221 0.610 -1.001) 1.192 2.756 ( 0.618 -3.451 1.427) 3.785 2.803 ( -2.305 -6.487 -2.339) 7.271 2.910 ( 1.891 -8.087 1.718) 8.481 3.000 ( -7.610 -8.830 1.898) 11.810 3.042 ( 6.630 -6.217 -0.921) 9.135 3.138 ( -2.684 -6.465 -2.502) 7.434 3.257 ( 1.158 -7.611 5.564) 9.499 3.353 ( 0.174 -9.519 0.462) 9.532 3.817 ( 1.817 12.567 -0.273) 12.701 3.836 ( 0.734 11.817 -0.665) 11.859 3.916 ( 1.159 13.429 2.993) 13.807 4.046 ( -4.997 10.538 0.994) 11.705 4.062 ( 4.596 12.149 0.173) 12.990 4.191 ( 1.870 10.018 -1.871) 10.361 4.244 ( -1.911 11.376 -1.035) 11.581 4.266 ( -2.705 9.725 -2.009) 10.292 5.035 ( 0.383 1.860 -0.513) 1.967 5.044 ( 0.054 2.106 -1.028) 2.344 5.180 ( 0.746 -3.366 2.446) 4.227 5.222 ( -0.957 -3.317 0.605) 3.505 5.877 ( 1.688 3.267 0.917) 3.790 5.940 ( -0.761 3.211 -1.623) 3.677 6.058 ( -0.097 -2.513 -0.015) 2.514 6.070 ( -0.555 -1.101 -0.651) 1.395 6.400 ( 0.911 0.990 1.886) 2.317 6.445 ( -1.016 0.442 2.715) 2.932 6.512 ( 1.034 -1.394 -1.749) 2.464 6.545 ( -0.399 -2.295 -0.445) 2.372 6.772 ( 1.992 2.492 3.792) 4.956 6.798 ( 0.782 0.016 3.235) 3.328 6.849 ( 1.320 -0.113 1.350) 1.891 6.893 ( -1.859 1.249 -0.173) 2.246 6.991 ( -0.403 1.410 -0.898) 1.720 7.023 ( 3.106 -0.047 -1.040) 3.276 7.079 ( -2.416 -0.295 -0.182) 2.441 7.149 ( 0.183 4.150 -0.123) 4.156 7.185 ( -1.400 -1.683 -1.177) 2.485 7.215 ( 0.046 6.214 0.020) 6.214 7.276 ( -0.785 3.068 -0.969) 3.312 7.329 ( -1.007 4.285 -4.701) 6.440 7.468 ( -1.766 2.116 0.485) 2.799 7.486 ( -2.437 1.088 1.559) 3.091 7.610 ( 0.705 -1.269 -3.928) 4.188 7.617 ( 0.097 -0.401 -3.290) 3.316 7.851 ( 1.459 0.215 -0.179) 1.486 7.867 ( 1.298 0.453 -0.111) 1.379 7.924 ( 2.412 -0.343 1.037) 2.648 7.958 ( 3.960 1.152 0.874) 4.216 8.033 ( -1.697 -0.218 0.207) 1.724 8.113 ( -1.118 1.428 -0.978) 2.060 8.152 ( -2.674 0.571 -0.449) 2.771 8.175 ( -3.342 1.871 -0.758) 3.904 8.323 ( 1.798 -4.725 3.068) 5.914 8.337 ( 1.422 -4.383 3.221) 5.622 8.508 ( -0.256 -6.982 -1.839) 7.225 8.529 ( -0.560 -6.557 -1.822) 6.829 8.680 ( -1.513 1.962 1.161) 2.736 8.704 ( -1.689 0.622 0.480) 1.863 8.839 ( 2.313 -2.231 -0.804) 3.313 8.850 ( 1.482 -4.012 -1.991) 4.717 9.095 ( 2.206 -0.997 2.392) 3.403 9.144 ( 2.439 -2.806 -0.101) 3.719 9.209 ( -2.094 -0.081 1.646) 2.665 9.270 ( -2.719 -2.792 -1.007) 4.026 ======================= Grid point 92 (39/63) ======================= q-point: (-0.50 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 1.747 ( -0.350 5.590 1.505) 5.800 1.747 ( 0.350 5.590 1.505) 5.800 1.845 ( -1.599 0.724 -1.626) 2.392 1.845 ( 1.599 0.724 -1.626) 2.392 1.914 ( -0.350 4.114 0.015) 4.129 1.914 ( 0.350 4.114 0.015) 4.128 2.067 ( -0.158 0.113 -2.588) 2.596 2.067 ( 0.158 0.113 -2.588) 2.596 2.231 ( -0.257 8.179 0.461) 8.196 2.231 ( 0.257 8.179 0.461) 8.196 2.285 ( -0.733 8.938 0.380) 8.976 2.285 ( 0.733 8.938 0.380) 8.976 2.372 ( -2.372 4.074 -0.128) 4.716 2.372 ( 2.372 4.074 -0.128) 4.716 2.432 ( -1.560 3.123 -1.235) 3.702 2.432 ( 1.560 3.123 -1.235) 3.702 2.474 ( -3.025 2.087 1.552) 3.989 2.474 ( 3.025 2.087 1.552) 3.989 2.596 ( -1.560 1.264 -1.045) 2.264 2.596 ( 1.560 1.264 -1.045) 2.264 2.784 ( -1.952 -5.714 1.423) 6.204 2.784 ( 1.952 -5.714 1.423) 6.204 2.903 ( -2.172 -8.275 -0.707) 8.584 2.903 ( 2.172 -8.275 -0.707) 8.584 3.123 ( -2.279 -4.313 1.516) 5.108 3.123 ( 2.279 -4.313 1.516) 5.108 3.300 ( -4.211 -9.010 0.487) 9.957 3.300 ( 4.211 -9.010 0.487) 9.957 3.855 ( -0.786 11.435 1.619) 11.576 3.855 ( 0.786 11.435 1.619) 11.576 3.950 ( -3.733 10.666 0.249) 11.303 3.950 ( 3.733 10.666 0.249) 11.303 4.165 ( -5.233 12.235 -0.185) 13.308 4.165 ( 5.233 12.235 -0.185) 13.308 4.226 ( -1.742 10.662 -2.122) 11.010 4.226 ( 1.742 10.662 -2.122) 11.010 5.042 ( -0.245 2.018 -0.760) 2.170 5.042 ( 0.245 2.018 -0.760) 2.170 5.200 ( -1.181 -3.379 1.513) 3.887 5.200 ( 1.181 -3.379 1.513) 3.887 5.914 ( -1.802 3.285 -0.257) 3.756 5.914 ( 1.802 3.285 -0.257) 3.756 6.060 ( -0.323 -1.900 -0.383) 1.965 6.060 ( 0.323 -1.900 -0.383) 1.965 6.422 ( -1.236 0.790 2.194) 2.639 6.422 ( 1.236 0.790 2.194) 2.639 6.532 ( -0.895 -1.939 -1.114) 2.409 6.532 ( 0.895 -1.939 -1.114) 2.409 6.806 ( -0.676 0.764 3.055) 3.221 6.806 ( 0.676 0.764 3.055) 3.221 6.869 ( -0.669 0.066 1.009) 1.213 6.869 ( 0.669 0.066 1.009) 1.213 7.001 ( -2.293 1.082 0.611) 2.608 7.001 ( 2.293 1.082 0.611) 2.608 7.114 ( -3.665 -1.920 -1.889) 4.548 7.114 ( 3.665 -1.920 -1.889) 4.548 7.195 ( -1.956 5.318 0.114) 5.667 7.195 ( 1.956 5.318 0.114) 5.667 7.290 ( -1.949 5.174 -3.769) 6.692 7.290 ( 1.949 5.174 -3.769) 6.692 7.456 ( -0.776 1.757 1.807) 2.637 7.456 ( 0.776 1.757 1.807) 2.637 7.615 ( -0.236 -0.746 -3.939) 4.016 7.615 ( 0.236 -0.746 -3.939) 4.016 7.876 ( -0.595 0.027 0.294) 0.664 7.876 ( 0.595 0.027 0.294) 0.664 7.983 ( -3.036 -0.044 1.281) 3.295 7.983 ( 3.036 -0.044 1.281) 3.295 8.050 ( -4.693 0.088 0.501) 4.720 8.050 ( 4.693 0.088 0.501) 4.720 8.133 ( -0.718 1.957 -2.750) 3.451 8.133 ( 0.718 1.957 -2.750) 3.451 8.345 ( -0.416 -4.575 4.141) 6.184 8.345 ( 0.416 -4.575 4.141) 6.184 8.514 ( -0.733 -6.981 -2.186) 7.352 8.514 ( 0.733 -6.981 -2.186) 7.352 8.675 ( -0.866 1.788 0.730) 2.116 8.675 ( 0.866 1.788 0.730) 2.116 8.865 ( -0.214 -4.284 -1.402) 4.513 8.865 ( 0.214 -4.284 -1.402) 4.513 9.154 ( -3.205 -0.127 1.891) 3.723 9.154 ( 3.205 -0.127 1.891) 3.723 9.204 ( -3.470 -2.214 -0.428) 4.139 9.204 ( 3.470 -2.214 -0.428) 4.139 ======================= Grid point 95 (40/63) ======================= q-point: ( 0.00 0.46 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 1.786 ( 0.000 1.013 1.594) 1.889 1.796 ( 0.000 -0.065 -0.693) 0.696 1.873 ( 0.000 3.720 -2.829) 4.674 1.894 ( 0.000 0.920 -0.350) 0.985 1.992 ( 0.000 1.221 0.394) 1.283 2.018 ( 0.000 2.601 -0.751) 2.707 2.027 ( 0.000 -1.732 -1.465) 2.269 2.058 ( 0.000 -0.776 -1.762) 1.925 2.339 ( 0.000 4.517 -0.011) 4.517 2.372 ( 0.000 3.740 -0.285) 3.751 2.386 ( 0.000 2.239 0.433) 2.280 2.409 ( 0.000 1.559 -0.752) 1.730 2.421 ( 0.000 1.249 -1.220) 1.746 2.429 ( 0.000 -0.151 -0.367) 0.397 2.474 ( 0.000 5.705 1.533) 5.907 2.496 ( 0.000 4.385 -0.057) 4.385 2.553 ( 0.000 3.664 1.455) 3.943 2.575 ( 0.000 1.867 -0.179) 1.875 2.607 ( 0.000 5.950 0.852) 6.011 2.630 ( 0.000 -0.686 0.183) 0.710 2.688 ( 0.000 -6.270 1.217) 6.387 2.712 ( 0.000 -4.070 0.515) 4.102 2.777 ( 0.000 -3.013 1.286) 3.276 2.804 ( 0.000 -2.058 -1.326) 2.448 2.976 ( 0.000 -6.063 -0.900) 6.129 2.998 ( 0.000 -6.996 -2.102) 7.305 3.130 ( 0.000 -2.750 3.655) 4.574 3.148 ( 0.000 -5.038 2.705) 5.719 3.997 ( 0.000 5.139 0.019) 5.139 4.012 ( 0.000 3.800 -0.505) 3.834 4.130 ( 0.000 7.286 2.607) 7.739 4.163 ( 0.000 3.682 1.713) 4.060 4.274 ( 0.000 3.091 -0.752) 3.182 4.274 ( 0.000 3.412 -0.791) 3.503 4.410 ( 0.000 4.478 -1.971) 4.893 4.428 ( 0.000 2.834 -2.241) 3.612 5.065 ( 0.000 1.688 0.732) 1.840 5.087 ( 0.000 1.180 0.041) 1.181 5.122 ( 0.000 -0.673 1.425) 1.576 5.165 ( 0.000 -3.208 -0.100) 3.210 5.926 ( 0.000 3.298 0.649) 3.361 5.982 ( 0.000 -1.344 -1.261) 1.843 6.030 ( 0.000 1.009 -0.752) 1.259 6.059 ( 0.000 -1.138 -1.659) 2.012 6.418 ( 0.000 1.741 1.073) 2.046 6.460 ( 0.000 -2.327 -0.492) 2.379 6.474 ( 0.000 1.352 2.094) 2.493 6.507 ( 0.000 -1.825 0.763) 1.978 6.787 ( 0.000 1.088 3.515) 3.680 6.815 ( 0.000 -1.450 2.444) 2.842 6.850 ( 0.000 4.749 3.947) 6.175 6.934 ( 0.000 -3.013 2.048) 3.643 7.009 ( 0.000 3.699 -1.460) 3.977 7.028 ( 0.000 3.289 -1.996) 3.848 7.085 ( 0.000 -2.886 -1.269) 3.152 7.119 ( 0.000 -4.772 -2.215) 5.261 7.219 ( 0.000 2.986 2.783) 4.082 7.274 ( 0.000 -2.137 1.932) 2.881 7.343 ( 0.000 5.542 -0.005) 5.542 7.400 ( 0.000 1.739 -4.436) 4.765 7.509 ( 0.000 -1.211 0.220) 1.231 7.542 ( 0.000 -2.592 -5.493) 6.074 7.558 ( 0.000 3.056 -4.089) 5.105 7.604 ( 0.000 -1.091 -3.715) 3.872 7.844 ( 0.000 0.289 -1.043) 1.083 7.848 ( 0.000 -0.096 -1.190) 1.194 7.894 ( 0.000 0.004 0.759) 0.759 7.909 ( 0.000 -1.117 -0.202) 1.135 8.094 ( 0.000 3.441 2.889) 4.492 8.142 ( 0.000 -0.038 1.054) 1.055 8.173 ( 0.000 -1.196 3.436) 3.638 8.194 ( 0.000 -4.163 2.686) 4.954 8.265 ( 0.000 2.603 -1.805) 3.167 8.294 ( 0.000 0.769 -2.756) 2.862 8.405 ( 0.000 -3.338 0.849) 3.444 8.422 ( 0.000 -4.061 -0.023) 4.061 8.724 ( 0.000 0.513 -0.385) 0.642 8.733 ( 0.000 0.272 -0.731) 0.780 8.773 ( 0.000 -1.378 0.085) 1.380 8.782 ( 0.000 -1.398 -0.028) 1.398 9.054 ( 0.000 -0.395 1.262) 1.322 9.064 ( 0.000 -1.538 0.666) 1.676 9.227 ( 0.000 0.059 0.654) 0.657 9.245 ( 0.000 -1.838 -0.121) 1.842 ======================= Grid point 96 (41/63) ======================= q-point: ( 0.25 0.46 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 1.796 ( 1.001 1.433 1.008) 2.018 1.811 ( 1.435 -0.265 -0.605) 1.579 1.858 ( -1.401 3.083 -1.600) 3.745 1.882 ( -1.275 0.254 -1.056) 1.675 1.983 ( -0.328 2.524 0.235) 2.556 2.007 ( -0.991 3.082 -0.723) 3.317 2.035 ( 0.572 -2.214 -1.635) 2.811 2.054 ( -0.355 -1.385 -1.754) 2.262 2.347 ( 0.784 4.099 -0.108) 4.175 2.370 ( -0.250 4.213 -0.631) 4.267 2.392 ( 0.565 1.520 0.356) 1.660 2.411 ( 0.245 3.837 0.375) 3.863 2.435 ( 0.590 -1.057 -0.640) 1.369 2.446 ( 0.799 3.227 -0.111) 3.327 2.454 ( -1.146 1.553 -0.017) 1.930 2.465 ( -0.186 2.146 -0.117) 2.157 2.559 ( -0.941 2.735 -0.063) 2.893 2.562 ( -1.365 2.213 -0.137) 2.604 2.588 ( -1.197 2.749 2.637) 3.993 2.610 ( -0.512 0.564 1.647) 1.815 2.710 ( 1.267 -0.225 -0.115) 1.292 2.740 ( 0.838 -1.719 -1.222) 2.269 2.783 ( 0.697 -2.449 2.375) 3.482 2.834 ( -2.869 -6.701 2.747) 7.790 2.938 ( 4.987 -2.478 -3.692) 6.681 2.995 ( 0.580 -6.771 -3.969) 7.870 3.138 ( -0.338 -2.731 4.961) 5.673 3.178 ( -0.257 -6.385 2.714) 6.943 3.991 ( 0.609 4.862 -0.655) 4.944 4.003 ( 0.491 3.894 -1.380) 4.161 4.113 ( -2.063 5.902 3.801) 7.316 4.157 ( -3.345 1.557 3.456) 5.055 4.274 ( 3.387 6.921 -2.072) 7.979 4.322 ( 2.815 2.309 -2.249) 4.280 4.406 ( -0.700 4.323 -1.387) 4.594 4.411 ( -1.770 3.840 -1.494) 4.485 5.072 ( 0.630 1.848 0.556) 2.030 5.091 ( 0.134 1.998 -0.229) 2.015 5.123 ( 0.284 -1.815 1.558) 2.409 5.157 ( -0.834 -3.072 0.203) 3.190 5.942 ( 1.452 3.018 0.292) 3.362 5.988 ( 0.434 -0.145 -1.511) 1.579 6.019 ( -0.832 0.061 -0.329) 0.897 6.047 ( -1.136 -1.327 -1.422) 2.252 6.428 ( 0.883 1.761 1.142) 2.277 6.462 ( -0.224 0.323 0.761) 0.857 6.474 ( 0.388 -1.147 0.720) 1.408 6.502 ( -0.469 -1.945 0.516) 2.067 6.799 ( 1.230 1.039 3.113) 3.504 6.823 ( 0.879 -0.642 1.951) 2.234 6.857 ( 0.215 2.865 3.608) 4.612 6.906 ( -2.487 -0.795 1.313) 2.923 7.006 ( 0.963 0.935 -0.018) 1.342 7.040 ( -1.798 0.101 -0.251) 1.818 7.052 ( -0.113 -0.055 0.169) 0.211 7.112 ( -1.710 -3.819 -0.528) 4.218 7.240 ( 2.345 3.764 0.780) 4.503 7.296 ( 2.091 -1.313 -0.590) 2.539 7.335 ( -0.892 5.190 -1.403) 5.450 7.393 ( -1.205 0.715 -4.065) 4.300 7.498 ( -0.421 1.489 -1.828) 2.395 7.531 ( -1.279 2.680 -1.911) 3.531 7.562 ( 0.533 -2.706 -4.177) 5.006 7.593 ( -0.980 -1.986 -3.647) 4.267 7.858 ( 1.496 0.908 -0.514) 1.824 7.874 ( 1.760 0.174 -0.764) 1.926 7.906 ( 1.135 -0.809 0.640) 1.533 7.928 ( 1.514 -2.282 -0.659) 2.817 8.082 ( -0.879 3.522 2.866) 4.625 8.125 ( -1.512 0.084 1.404) 2.065 8.153 ( -1.368 -0.577 0.814) 1.694 8.169 ( -2.407 -2.694 1.495) 3.910 8.281 ( 1.558 1.847 -0.178) 2.423 8.313 ( 1.134 0.547 -0.239) 1.281 8.389 ( -1.091 -3.957 -0.032) 4.104 8.411 ( -1.050 -4.592 -0.250) 4.717 8.719 ( -0.241 1.741 -0.200) 1.769 8.727 ( -0.432 1.536 -0.266) 1.617 8.777 ( 0.301 -2.772 -0.255) 2.800 8.784 ( 0.027 -2.674 -0.331) 2.695 9.085 ( 2.931 -0.024 1.197) 3.166 9.099 ( 2.989 -1.508 0.485) 3.383 9.206 ( -2.003 0.088 0.734) 2.135 9.223 ( -2.132 -1.674 -0.007) 2.711 ======================= Grid point 97 (42/63) ======================= q-point: (-0.50 0.46 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 1.824 ( -1.762 2.199 -0.047) 2.818 1.824 ( 1.762 2.199 -0.047) 2.818 1.847 ( -2.023 -0.359 -0.954) 2.265 1.847 ( 2.023 -0.359 -0.954) 2.265 1.988 ( -0.747 3.338 -0.451) 3.450 1.988 ( 0.747 3.338 -0.451) 3.450 2.045 ( -0.491 -2.134 -1.736) 2.795 2.045 ( 0.491 -2.134 -1.736) 2.795 2.365 ( -0.620 4.874 -0.458) 4.935 2.365 ( 0.620 4.874 -0.458) 4.935 2.396 ( -0.642 2.061 -0.375) 2.191 2.396 ( 0.642 2.061 -0.375) 2.191 2.449 ( -1.170 2.068 0.853) 2.524 2.449 ( 1.170 2.068 0.853) 2.524 2.469 ( -1.130 0.115 0.528) 1.252 2.469 ( 1.130 0.115 0.528) 1.252 2.540 ( -0.519 3.625 1.076) 3.817 2.540 ( 0.519 3.625 1.076) 3.817 2.585 ( -0.967 -1.563 -0.206) 1.850 2.585 ( 0.967 -1.563 -0.206) 1.850 2.742 ( -1.696 0.907 0.295) 1.946 2.742 ( 1.696 0.907 0.295) 1.946 2.778 ( -1.601 -3.265 -0.393) 3.657 2.778 ( 1.601 -3.265 -0.393) 3.657 3.050 ( -2.400 -1.577 1.224) 3.122 3.050 ( 2.400 -1.577 1.224) 3.122 3.115 ( -3.607 -7.744 0.761) 8.576 3.115 ( 3.607 -7.744 0.761) 8.576 4.031 ( -1.526 5.705 1.059) 5.999 4.031 ( 1.526 5.705 1.059) 5.999 4.074 ( -2.348 1.776 0.779) 3.046 4.074 ( 2.348 1.776 0.779) 3.046 4.354 ( -3.658 5.724 -0.921) 6.855 4.354 ( 3.658 5.724 -0.921) 6.855 4.377 ( -2.262 3.507 -1.581) 4.463 4.377 ( 2.262 3.507 -1.581) 4.463 5.086 ( -0.605 2.292 0.079) 2.371 5.086 ( 0.605 2.292 0.079) 2.371 5.137 ( -1.015 -2.825 0.964) 3.153 5.137 ( 1.015 -2.825 0.964) 3.153 5.976 ( -1.664 2.661 -0.691) 3.213 5.976 ( 1.664 2.661 -0.691) 3.213 6.022 ( -1.154 -1.965 -0.768) 2.405 6.022 ( 1.154 -1.965 -0.768) 2.405 6.448 ( -1.022 1.738 1.347) 2.425 6.448 ( 1.022 1.738 1.347) 2.425 6.489 ( -0.832 -2.215 0.077) 2.368 6.489 ( 0.832 -2.215 0.077) 2.368 6.832 ( -1.510 1.567 2.505) 3.318 6.832 ( 1.510 1.567 2.505) 3.318 6.859 ( -1.659 -0.992 1.571) 2.491 6.859 ( 1.659 -0.992 1.571) 2.491 7.023 ( -0.343 1.460 1.268) 1.964 7.023 ( 0.343 1.460 1.268) 1.964 7.065 ( -2.236 -2.559 1.117) 3.577 7.065 ( 2.236 -2.559 1.117) 3.577 7.298 ( -2.805 4.345 -1.751) 5.460 7.298 ( 2.805 4.345 -1.751) 5.460 7.349 ( -2.815 0.015 -3.420) 4.429 7.349 ( 2.815 0.015 -3.420) 4.429 7.505 ( -1.055 3.226 -1.347) 3.652 7.505 ( 1.055 3.226 -1.347) 3.652 7.574 ( -0.734 -3.083 -3.515) 4.733 7.574 ( 0.734 -3.083 -3.515) 4.733 7.886 ( -0.780 1.452 0.090) 1.650 7.886 ( 0.780 1.452 0.090) 1.650 7.936 ( -1.193 -3.126 -0.423) 3.372 7.936 ( 1.193 -3.126 -0.423) 3.372 8.088 ( -1.834 2.607 1.979) 3.752 8.088 ( 1.834 2.607 1.979) 3.752 8.136 ( -0.300 -1.666 0.062) 1.694 8.136 ( 0.300 -1.666 0.062) 1.694 8.313 ( -1.261 1.623 1.524) 2.559 8.313 ( 1.261 1.623 1.524) 2.559 8.388 ( -1.019 -5.255 -0.967) 5.440 8.388 ( 1.019 -5.255 -0.967) 5.440 8.720 ( -0.265 2.541 0.024) 2.555 8.720 ( 0.265 2.541 0.024) 2.555 8.782 ( -0.232 -3.682 -0.578) 3.734 8.782 ( 0.232 -3.682 -0.578) 3.734 9.151 ( -3.217 0.084 0.888) 3.339 9.151 ( 3.217 0.084 0.888) 3.339 9.166 ( -3.286 -1.409 0.299) 3.587 9.166 ( 3.286 -1.409 0.299) 3.587 ======================= Grid point 130 (43/63) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 0.735 ( 0.000 0.000 -16.702) 16.702 0.735 ( 0.000 0.000 16.702) 16.702 0.876 ( 0.000 0.000 -20.487) 20.487 0.876 ( 0.000 0.000 20.487) 20.487 1.474 ( 0.000 0.000 -24.341) 24.341 1.474 ( 0.000 0.000 24.341) 24.341 1.536 ( 0.000 0.000 -13.195) 13.195 1.536 ( 0.000 0.000 13.195) 13.195 1.664 ( 0.000 0.000 -9.125) 9.125 1.664 ( 0.000 0.000 9.125) 9.125 1.744 ( 0.000 0.000 -1.066) 1.066 1.744 ( 0.000 0.000 1.066) 1.066 1.848 ( 0.000 0.000 -1.633) 1.633 1.848 ( 0.000 0.000 1.633) 1.633 1.905 ( 0.000 0.000 -0.326) 0.326 1.905 ( 0.000 0.000 0.326) 0.326 1.997 ( 0.000 0.000 -1.114) 1.114 1.997 ( 0.000 0.000 1.114) 1.114 2.312 ( 0.000 0.000 -3.453) 3.453 2.312 ( 0.000 0.000 3.453) 3.453 2.383 ( 0.000 0.000 -0.863) 0.863 2.383 ( 0.000 0.000 0.863) 0.863 2.485 ( 0.000 0.000 -1.005) 1.005 2.485 ( 0.000 0.000 1.005) 1.005 2.640 ( 0.000 0.000 -0.513) 0.513 2.640 ( 0.000 0.000 0.513) 0.513 3.137 ( 0.000 0.000 -1.924) 1.924 3.137 ( 0.000 0.000 1.924) 1.924 3.190 ( 0.000 0.000 -2.139) 2.139 3.190 ( 0.000 0.000 2.139) 2.139 3.347 ( 0.000 0.000 -0.802) 0.802 3.347 ( 0.000 0.000 0.802) 0.802 3.721 ( 0.000 0.000 -3.221) 3.221 3.721 ( 0.000 0.000 3.221) 3.221 4.267 ( 0.000 0.000 -7.921) 7.921 4.267 ( 0.000 0.000 7.921) 7.921 5.160 ( 0.000 0.000 -3.273) 3.273 5.160 ( 0.000 0.000 3.273) 3.273 5.537 ( 0.000 0.000 -3.408) 3.408 5.537 ( 0.000 0.000 3.408) 3.408 5.822 ( 0.000 0.000 -1.993) 1.993 5.822 ( 0.000 0.000 1.993) 1.993 5.940 ( 0.000 0.000 -1.474) 1.474 5.940 ( 0.000 0.000 1.474) 1.474 6.073 ( 0.000 0.000 -5.141) 5.141 6.073 ( 0.000 0.000 5.141) 5.141 6.189 ( 0.000 0.000 -1.801) 1.801 6.189 ( 0.000 0.000 1.801) 1.801 6.350 ( 0.000 0.000 -1.168) 1.168 6.350 ( 0.000 0.000 1.168) 1.168 6.361 ( 0.000 0.000 -0.219) 0.219 6.361 ( 0.000 0.000 0.219) 0.219 6.721 ( 0.000 0.000 -2.053) 2.053 6.721 ( 0.000 0.000 2.053) 2.053 6.959 ( 0.000 0.000 -0.780) 0.780 6.959 ( 0.000 0.000 0.780) 0.780 7.078 ( 0.000 0.000 -1.420) 1.420 7.078 ( 0.000 0.000 1.420) 1.420 7.117 ( 0.000 0.000 -1.197) 1.197 7.117 ( 0.000 0.000 1.197) 1.197 7.149 ( 0.000 0.000 -0.951) 0.951 7.149 ( 0.000 0.000 0.951) 0.951 7.246 ( 0.000 0.000 -0.439) 0.439 7.246 ( 0.000 0.000 0.439) 0.439 7.263 ( 0.000 0.000 -1.514) 1.514 7.263 ( 0.000 0.000 1.514) 1.514 7.320 ( 0.000 0.000 -0.712) 0.712 7.320 ( 0.000 0.000 0.712) 0.712 7.837 ( 0.000 0.000 -1.853) 1.853 7.837 ( 0.000 0.000 1.853) 1.853 7.973 ( 0.000 0.000 -1.481) 1.481 7.973 ( 0.000 0.000 1.481) 1.481 8.574 ( 0.000 0.000 -5.165) 5.165 8.574 ( 0.000 0.000 5.165) 5.165 8.761 ( 0.000 0.000 -1.060) 1.060 8.761 ( 0.000 0.000 1.060) 1.060 9.178 ( 0.000 0.000 -3.607) 3.607 9.178 ( 0.000 0.000 3.607) 3.607 9.271 ( 0.000 0.000 -0.865) 0.865 9.271 ( 0.000 0.000 0.865) 0.865 9.378 ( 0.000 0.000 -3.421) 3.421 9.378 ( 0.000 0.000 3.421) 3.421 9.688 ( 0.000 0.000 -0.559) 0.559 9.688 ( 0.000 0.000 0.559) 0.559 ======================= Grid point 132 (44/63) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 0.871 ( 2.707 0.000 -17.159) 17.371 0.871 ( 2.707 0.000 17.159) 17.371 0.887 ( 13.598 0.000 -12.662) 18.581 0.887 ( 13.598 0.000 12.662) 18.581 1.381 ( -13.012 0.000 -5.268) 14.038 1.381 ( -13.012 0.000 5.268) 14.038 1.566 ( -14.607 0.000 -3.298) 14.975 1.566 ( -14.607 0.000 3.298) 14.975 1.640 ( 7.122 0.000 -16.439) 17.916 1.640 ( 7.122 0.000 16.439) 17.916 1.743 ( 16.572 0.000 -16.605) 23.460 1.743 ( 16.572 0.000 16.605) 23.460 1.859 ( -0.730 0.000 -2.754) 2.849 1.859 ( -0.730 0.000 2.754) 2.849 1.985 ( 7.037 0.000 -7.486) 10.274 1.985 ( 7.037 0.000 7.486) 10.274 2.158 ( 9.020 0.000 -0.472) 9.032 2.158 ( 9.020 0.000 0.472) 9.032 2.314 ( 0.434 0.000 -2.399) 2.438 2.314 ( 0.434 0.000 2.399) 2.438 2.325 ( -4.240 0.000 -5.235) 6.737 2.325 ( -4.240 0.000 5.235) 6.737 2.451 ( -3.317 0.000 -0.730) 3.396 2.451 ( -3.317 0.000 0.730) 3.396 2.529 ( -7.839 0.000 -3.972) 8.788 2.529 ( -7.839 0.000 3.972) 8.788 2.796 ( -22.441 0.000 -14.499) 26.717 2.796 ( -22.441 0.000 14.499) 26.717 3.302 ( 9.487 0.000 -3.709) 10.186 3.302 ( 9.487 0.000 3.709) 10.186 3.626 ( 12.423 0.000 -1.884) 12.565 3.626 ( 12.423 0.000 1.884) 12.565 3.712 ( 1.173 0.000 -2.336) 2.614 3.712 ( 1.173 0.000 2.336) 2.614 4.196 ( -6.675 0.000 -7.235) 9.844 4.196 ( -6.675 0.000 7.235) 9.844 5.121 ( -2.794 0.000 -3.177) 4.231 5.121 ( -2.794 0.000 3.177) 4.231 5.460 ( -4.377 0.000 -3.612) 5.675 5.460 ( -4.377 0.000 3.612) 5.675 5.839 ( 1.681 0.000 -1.921) 2.553 5.839 ( 1.681 0.000 1.921) 2.553 5.923 ( -1.613 0.000 -1.557) 2.242 5.923 ( -1.613 0.000 1.557) 2.242 6.167 ( 6.327 0.000 -6.125) 8.806 6.167 ( 6.327 0.000 6.125) 8.806 6.188 ( -0.087 0.000 -1.283) 1.286 6.188 ( -0.087 0.000 1.283) 1.286 6.338 ( -0.835 0.000 -0.897) 1.225 6.338 ( -0.835 0.000 0.897) 1.225 6.359 ( -0.177 0.000 -0.157) 0.237 6.359 ( -0.177 0.000 0.157) 0.237 6.805 ( 4.936 0.000 -0.680) 4.982 6.805 ( 4.936 0.000 0.680) 4.982 6.955 ( 0.125 0.000 -2.073) 2.077 6.955 ( 0.125 0.000 2.073) 2.077 7.051 ( -1.432 0.000 -0.536) 1.529 7.051 ( -1.432 0.000 0.536) 1.529 7.148 ( 0.408 0.000 -4.464) 4.483 7.148 ( 0.408 0.000 4.464) 4.483 7.152 ( 2.170 0.000 -0.333) 2.195 7.152 ( 2.170 0.000 0.333) 2.195 7.242 ( -0.385 0.000 -0.388) 0.546 7.242 ( -0.385 0.000 0.388) 0.546 7.245 ( -1.793 0.000 -7.020) 7.245 7.245 ( -1.793 0.000 7.020) 7.245 7.317 ( -0.191 0.000 -0.538) 0.571 7.317 ( -0.191 0.000 0.538) 0.571 7.845 ( 0.574 0.000 -2.691) 2.752 7.845 ( 0.574 0.000 2.691) 2.752 8.001 ( 2.207 0.000 -0.869) 2.372 8.001 ( 2.207 0.000 0.869) 2.372 8.583 ( 0.129 0.000 -6.017) 6.018 8.583 ( 0.129 0.000 6.017) 6.018 8.658 ( -6.649 0.000 -5.938) 8.915 8.658 ( -6.649 0.000 5.938) 8.915 9.176 ( -0.087 0.000 -1.720) 1.722 9.176 ( -0.087 0.000 1.720) 1.722 9.273 ( 0.429 0.000 -2.058) 2.102 9.273 ( 0.429 0.000 2.058) 2.102 9.473 ( 6.351 0.000 -2.289) 6.751 9.473 ( 6.351 0.000 2.289) 6.751 9.679 ( -0.910 0.000 -1.312) 1.597 9.679 ( -0.910 0.000 1.312) 1.597 ======================= Grid point 134 (45/63) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 0.973 ( 0.000 0.000 0.000) 0.000 0.973 ( -0.000 0.000 0.000) 0.000 1.141 ( -0.000 0.000 -0.000) 0.000 1.141 ( 0.000 0.000 0.000) 0.000 1.167 ( 0.000 0.000 0.000) 0.000 1.167 ( 0.000 0.000 0.000) 0.000 1.308 ( 0.000 0.000 0.000) 0.000 1.308 ( -0.000 0.000 0.000) 0.000 1.809 ( 0.000 0.000 -0.000) 0.000 1.809 ( 0.000 0.000 0.000) 0.000 1.854 ( -0.000 0.000 0.000) 0.000 1.854 ( 0.000 0.000 0.000) 0.000 1.855 ( -0.000 0.000 -0.000) 0.000 1.855 ( -0.000 0.000 0.000) 0.000 2.176 ( 0.000 0.000 -0.000) 0.000 2.176 ( -0.000 0.000 0.000) 0.000 2.263 ( 0.000 0.000 0.000) 0.000 2.263 ( -0.000 0.000 0.000) 0.000 2.277 ( -0.000 0.000 -0.000) 0.000 2.277 ( -0.000 0.000 0.000) 0.000 2.353 ( -0.000 0.000 -0.000) 0.000 2.353 ( 0.000 0.000 0.000) 0.000 2.369 ( -0.000 0.000 0.000) 0.000 2.369 ( 0.000 0.000 0.000) 0.000 2.435 ( 0.000 0.000 -0.000) 0.000 2.435 ( -0.000 0.000 -0.000) 0.000 2.440 ( 0.000 0.000 0.000) 0.000 2.440 ( -0.000 0.000 0.000) 0.000 3.437 ( -0.000 0.000 0.000) 0.000 3.437 ( 0.000 0.000 0.000) 0.000 3.627 ( -0.000 0.000 0.000) 0.000 3.627 ( 0.000 0.000 0.000) 0.000 3.871 ( 0.000 0.000 -0.000) 0.000 3.871 ( -0.000 0.000 0.000) 0.000 4.072 ( 0.000 0.000 0.000) 0.000 4.072 ( 0.000 0.000 0.000) 0.000 5.090 ( 0.000 0.000 0.000) 0.000 5.090 ( 0.000 0.000 0.000) 0.000 5.416 ( 0.000 0.000 0.000) 0.000 5.416 ( 0.000 0.000 0.000) 0.000 5.881 ( -0.000 0.000 -0.000) 0.000 5.881 ( -0.000 0.000 0.000) 0.000 5.882 ( 0.000 0.000 -0.000) 0.000 5.882 ( -0.000 0.000 0.000) 0.000 6.187 ( 0.000 0.000 0.000) 0.000 6.187 ( 0.000 0.000 0.000) 0.000 6.242 ( 0.000 0.000 0.000) 0.000 6.242 ( 0.000 0.000 0.000) 0.000 6.327 ( 0.000 0.000 0.000) 0.000 6.327 ( 0.000 0.000 0.000) 0.000 6.357 ( 0.000 0.000 0.000) 0.000 6.357 ( 0.000 0.000 0.000) 0.000 6.839 ( 0.000 0.000 0.000) 0.000 6.839 ( 0.000 0.000 0.000) 0.000 6.971 ( 0.000 0.000 0.000) 0.000 6.971 ( 0.000 0.000 0.000) 0.000 7.036 ( 0.000 0.000 0.000) 0.000 7.036 ( 0.000 0.000 0.000) 0.000 7.167 ( 0.000 0.000 0.000) 0.000 7.167 ( 0.000 0.000 0.000) 0.000 7.178 ( 0.000 0.000 0.000) 0.000 7.178 ( 0.000 0.000 0.000) 0.000 7.211 ( 0.000 0.000 -0.000) 0.000 7.211 ( 0.000 0.000 0.000) 0.000 7.236 ( 0.000 0.000 0.000) 0.000 7.236 ( 0.000 0.000 0.000) 0.000 7.315 ( 0.000 0.000 0.000) 0.000 7.315 ( 0.000 0.000 0.000) 0.000 7.852 ( 0.000 0.000 0.000) 0.000 7.852 ( 0.000 0.000 0.000) 0.000 8.028 ( -0.000 0.000 -0.000) 0.000 8.028 ( 0.000 0.000 0.000) 0.000 8.550 ( 0.000 0.000 0.000) 0.000 8.550 ( 0.000 0.000 0.000) 0.000 8.616 ( 0.000 0.000 -0.000) 0.000 8.616 ( 0.000 0.000 0.000) 0.000 9.175 ( 0.000 0.000 -0.000) 0.000 9.175 ( 0.000 0.000 0.000) 0.000 9.280 ( 0.000 0.000 0.000) 0.000 9.280 ( 0.000 0.000 0.000) 0.000 9.548 ( 0.000 0.000 0.000) 0.000 9.548 ( 0.000 0.000 0.000) 0.000 9.663 ( 0.000 0.000 0.000) 0.000 9.663 ( 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: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 0.999 ( 0.000 13.006 -9.477) 16.092 0.999 ( 0.000 13.006 9.477) 16.092 1.030 ( 0.000 17.359 -6.840) 18.658 1.030 ( 0.000 17.359 6.840) 18.658 1.538 ( 0.000 5.132 -7.327) 8.945 1.538 ( 0.000 5.132 7.327) 8.945 1.592 ( 0.000 11.031 -19.559) 22.455 1.592 ( 0.000 11.031 19.559) 22.455 1.653 ( 0.000 0.664 -5.354) 5.395 1.653 ( 0.000 0.664 5.354) 5.395 1.809 ( 0.000 -1.740 -2.226) 2.825 1.809 ( 0.000 -1.740 2.226) 2.825 1.927 ( 0.000 12.459 -8.195) 14.913 1.927 ( 0.000 12.459 8.195) 14.913 2.026 ( 0.000 9.981 -1.018) 10.032 2.026 ( 0.000 9.981 1.018) 10.032 2.111 ( 0.000 8.524 -2.557) 8.899 2.111 ( 0.000 8.524 2.557) 8.899 2.324 ( 0.000 1.914 -2.645) 3.265 2.324 ( 0.000 1.914 2.645) 3.265 2.412 ( 0.000 2.493 -3.756) 4.508 2.412 ( 0.000 2.493 3.756) 4.508 2.500 ( 0.000 2.981 -4.253) 5.193 2.500 ( 0.000 2.981 4.253) 5.193 2.686 ( 0.000 4.728 -0.421) 4.747 2.686 ( 0.000 4.728 0.421) 4.747 3.155 ( 0.000 1.926 -1.983) 2.765 3.155 ( 0.000 1.926 1.983) 2.765 3.210 ( 0.000 1.999 -3.504) 4.034 3.210 ( 0.000 1.999 3.504) 4.034 3.370 ( 0.000 2.699 -1.647) 3.162 3.370 ( 0.000 2.699 1.647) 3.162 3.669 ( 0.000 -4.414 -2.210) 4.936 3.669 ( 0.000 -4.414 2.210) 4.936 4.212 ( 0.000 -4.900 -7.649) 9.084 4.212 ( 0.000 -4.900 7.649) 9.084 5.077 ( 0.000 -5.414 -1.183) 5.542 5.077 ( 0.000 -5.414 1.183) 5.542 5.443 ( 0.000 -3.774 -3.139) 4.909 5.443 ( 0.000 -3.774 3.139) 4.909 5.851 ( 0.000 -2.977 -0.951) 3.125 5.851 ( 0.000 -2.977 0.951) 3.125 6.085 ( 0.000 16.655 -3.048) 16.931 6.085 ( 0.000 16.655 3.048) 16.931 6.240 ( 0.000 8.483 -2.898) 8.965 6.240 ( 0.000 8.483 2.898) 8.965 6.324 ( 0.000 9.448 -4.777) 10.587 6.324 ( 0.000 9.448 4.777) 10.587 6.335 ( 0.000 1.235 -0.915) 1.537 6.335 ( 0.000 1.235 0.915) 1.537 6.466 ( 0.000 8.432 -0.303) 8.438 6.466 ( 0.000 8.432 0.303) 8.438 6.766 ( 0.000 3.722 -0.882) 3.826 6.766 ( 0.000 3.722 0.882) 3.826 6.926 ( 0.000 -2.062 -0.873) 2.239 6.926 ( 0.000 -2.062 0.873) 2.239 7.006 ( 0.000 -2.700 -2.599) 3.748 7.006 ( 0.000 -2.700 2.599) 3.748 7.118 ( 0.000 -0.173 -2.539) 2.544 7.118 ( 0.000 -0.173 2.539) 2.544 7.252 ( 0.000 6.015 -2.770) 6.622 7.252 ( 0.000 6.015 2.770) 6.622 7.291 ( 0.000 4.391 -0.640) 4.437 7.291 ( 0.000 4.391 0.640) 4.437 7.350 ( 0.000 6.236 -1.491) 6.411 7.350 ( 0.000 6.236 1.491) 6.411 7.426 ( 0.000 9.998 -5.049) 11.201 7.426 ( 0.000 9.998 5.049) 11.201 7.855 ( 0.000 1.497 -4.384) 4.633 7.855 ( 0.000 1.497 4.384) 4.633 8.002 ( 0.000 3.149 -2.317) 3.909 8.002 ( 0.000 3.149 2.317) 3.909 8.548 ( 0.000 -2.324 -5.217) 5.711 8.548 ( 0.000 -2.324 5.217) 5.711 8.759 ( 0.000 -0.487 -2.780) 2.822 8.759 ( 0.000 -0.487 2.780) 2.822 9.128 ( 0.000 -4.794 -4.230) 6.394 9.128 ( 0.000 -4.794 4.230) 6.394 9.225 ( 0.000 -4.471 -0.184) 4.475 9.225 ( 0.000 -4.471 0.184) 4.475 9.356 ( 0.000 -1.759 -4.341) 4.684 9.356 ( 0.000 -1.759 4.341) 4.684 9.620 ( 0.000 -6.289 -0.138) 6.291 9.620 ( 0.000 -6.289 0.138) 6.291 ======================= Grid point 142 (47/63) ======================= q-point: ( 0.25 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 0.976 ( 0.666 10.364 -14.080) 17.496 0.976 ( 0.666 10.364 14.080) 17.496 1.131 ( 9.021 16.719 -10.859) 21.882 1.131 ( 9.021 16.719 10.859) 21.882 1.405 ( -11.744 3.554 -4.649) 13.121 1.405 ( -11.744 3.554 4.649) 13.121 1.609 ( -1.488 4.399 -2.947) 5.500 1.609 ( -1.488 4.399 2.947) 5.500 1.722 ( 0.953 5.810 -1.053) 5.981 1.722 ( 0.953 5.810 1.053) 5.981 1.840 ( 4.971 11.013 -12.302) 17.243 1.840 ( 4.971 11.013 12.302) 17.243 1.952 ( 8.633 1.185 -4.028) 9.599 1.952 ( 8.633 1.185 4.028) 9.599 2.047 ( 3.158 12.436 -2.666) 13.105 2.047 ( 3.158 12.436 2.666) 13.105 2.232 ( 5.727 3.901 -1.239) 7.040 2.232 ( 5.727 3.901 1.239) 7.040 2.335 ( 1.959 4.127 -0.439) 4.590 2.335 ( 1.959 4.127 0.439) 4.590 2.358 ( -4.090 2.854 -4.042) 6.420 2.358 ( -4.090 2.854 4.042) 6.420 2.460 ( -3.436 2.348 -3.113) 5.197 2.460 ( -3.436 2.348 3.113) 5.197 2.612 ( -5.310 8.081 -1.748) 9.826 2.612 ( -5.310 8.081 1.748) 9.826 2.848 ( -20.599 5.463 -12.613) 24.764 2.848 ( -20.599 5.463 12.613) 24.764 3.300 ( 7.943 0.097 -2.921) 8.464 3.300 ( 7.943 0.097 2.921) 8.464 3.597 ( 6.712 -2.991 -1.257) 7.455 3.597 ( 6.712 -2.991 1.257) 7.455 3.680 ( 5.589 -2.170 -2.759) 6.600 3.680 ( 5.589 -2.170 2.759) 6.600 4.153 ( -5.616 -3.937 -7.018) 9.813 4.153 ( -5.616 -3.937 7.018) 9.813 5.059 ( -1.258 -4.132 -2.340) 4.912 5.059 ( -1.258 -4.132 2.340) 4.912 5.422 ( -1.536 -2.077 -2.277) 3.443 5.422 ( -1.536 -2.077 2.277) 3.443 5.875 ( 1.729 -1.741 -0.533) 2.511 5.875 ( 1.729 -1.741 0.533) 2.511 6.087 ( 0.037 15.608 -1.659) 15.696 6.087 ( 0.037 15.608 1.659) 15.696 6.262 ( 1.402 7.515 -1.363) 7.765 6.262 ( 1.402 7.515 1.363) 7.765 6.313 ( -0.158 7.605 -3.944) 8.568 6.313 ( -0.158 7.605 3.944) 8.568 6.337 ( -0.003 4.282 -0.980) 4.393 6.337 ( -0.003 4.282 0.980) 4.393 6.467 ( 0.135 8.225 -0.406) 8.236 6.467 ( 0.135 8.225 0.406) 8.236 6.802 ( 2.139 0.357 -0.990) 2.384 6.802 ( 2.139 0.357 0.990) 2.384 6.906 ( -1.485 -2.558 -1.659) 3.391 6.906 ( -1.485 -2.558 1.659) 3.391 7.033 ( 3.044 -1.057 -2.755) 4.240 7.033 ( 3.044 -1.057 2.755) 4.240 7.138 ( 1.055 -0.525 -3.001) 3.224 7.138 ( 1.055 -0.525 3.001) 3.224 7.243 ( -0.608 5.343 -1.438) 5.567 7.243 ( -0.608 5.343 1.438) 5.567 7.285 ( -1.087 4.576 -1.847) 5.053 7.285 ( -1.087 4.576 1.847) 5.053 7.336 ( -1.132 7.543 -1.326) 7.742 7.336 ( -1.132 7.543 1.326) 7.742 7.398 ( -1.721 7.816 -2.679) 8.440 7.398 ( -1.721 7.816 2.679) 8.440 7.863 ( 0.619 1.545 -4.028) 4.358 7.863 ( 0.619 1.545 4.028) 4.358 8.024 ( 1.578 2.380 -2.046) 3.513 8.024 ( 1.578 2.380 2.046) 3.513 8.562 ( 1.006 -2.016 -5.634) 6.068 8.562 ( 1.006 -2.016 5.634) 6.068 8.665 ( -6.685 0.673 -4.610) 8.148 8.665 ( -6.685 0.673 4.610) 8.148 9.125 ( -0.189 -4.821 -2.321) 5.354 9.125 ( -0.189 -4.821 2.321) 5.354 9.232 ( 0.594 -4.060 -1.498) 4.368 9.232 ( 0.594 -4.060 1.498) 4.368 9.428 ( 4.998 -4.013 -2.603) 6.918 9.428 ( 4.998 -4.013 2.603) 6.918 9.612 ( -0.712 -6.108 -0.760) 6.196 9.612 ( -0.712 -6.108 0.760) 6.196 ======================= Grid point 144 (48/63) ======================= q-point: (-0.50 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 1.035 ( 0.000 7.619 0.000) 7.619 1.035 ( -0.000 7.619 0.000) 7.619 1.185 ( 0.000 5.366 0.000) 5.366 1.185 ( 0.000 5.366 0.000) 5.366 1.371 ( -0.000 15.257 -0.000) 15.257 1.371 ( 0.000 15.257 0.000) 15.257 1.445 ( 0.000 8.778 0.000) 8.778 1.445 ( 0.000 8.778 0.000) 8.778 1.784 ( 0.000 3.306 -0.000) 3.306 1.784 ( 0.000 3.306 0.000) 3.306 1.873 ( 0.000 2.133 0.000) 2.133 1.873 ( -0.000 2.133 0.000) 2.133 2.085 ( 0.000 14.984 0.000) 14.984 2.085 ( 0.000 14.984 0.000) 14.984 2.155 ( -0.000 1.433 -0.000) 1.433 2.155 ( 0.000 1.433 0.000) 1.433 2.275 ( 0.000 0.763 -0.000) 0.763 2.275 ( 0.000 0.763 0.000) 0.763 2.333 ( 0.000 1.298 0.000) 1.298 2.333 ( -0.000 1.298 0.000) 1.298 2.385 ( -0.000 4.200 0.000) 4.200 2.385 ( 0.000 4.200 0.000) 4.200 2.429 ( -0.000 7.289 -0.000) 7.289 2.429 ( 0.000 7.289 -0.000) 7.289 2.512 ( -0.000 7.308 0.000) 7.308 2.512 ( 0.000 7.308 0.000) 7.308 2.548 ( 0.000 11.753 0.000) 11.753 2.548 ( -0.000 11.753 0.000) 11.753 3.412 ( -0.000 -1.924 0.000) 1.924 3.412 ( 0.000 -1.924 0.000) 1.924 3.585 ( -0.000 -3.854 0.000) 3.854 3.585 ( 0.000 -3.854 0.000) 3.854 3.836 ( 0.000 -3.248 -0.000) 3.248 3.836 ( -0.000 -3.248 0.000) 3.248 4.051 ( 0.000 -1.941 0.000) 1.941 4.051 ( 0.000 -1.941 0.000) 1.941 5.045 ( 0.000 -3.129 0.000) 3.129 5.045 ( 0.000 -3.129 0.000) 3.129 5.404 ( 0.000 -0.957 0.000) 0.957 5.404 ( 0.000 -0.957 0.000) 0.957 5.895 ( 0.000 -0.627 0.000) 0.627 5.895 ( 0.000 -0.627 0.000) 0.627 6.086 ( 0.000 15.480 0.000) 15.480 6.086 ( 0.000 15.480 0.000) 15.480 6.271 ( 0.000 5.071 0.000) 5.071 6.271 ( 0.000 5.071 0.000) 5.071 6.326 ( 0.000 10.120 0.000) 10.120 6.326 ( 0.000 10.120 0.000) 10.120 6.333 ( -0.000 3.610 0.000) 3.610 6.333 ( 0.000 3.610 0.000) 3.610 6.470 ( 0.000 7.910 0.000) 7.910 6.470 ( 0.000 7.910 0.000) 7.910 6.818 ( 0.000 -1.107 0.000) 1.107 6.818 ( 0.000 -1.107 0.000) 1.107 6.892 ( 0.000 -3.137 0.000) 3.137 6.892 ( 0.000 -3.137 0.000) 3.137 7.106 ( -0.000 1.991 0.000) 1.991 7.106 ( -0.000 1.991 0.000) 1.991 7.119 ( 0.000 -2.632 -0.000) 2.632 7.119 ( 0.000 -2.632 -0.000) 2.632 7.247 ( 0.000 3.630 -0.000) 3.630 7.247 ( 0.000 3.630 -0.000) 3.630 7.251 ( -0.000 4.974 0.000) 4.974 7.251 ( 0.000 4.974 0.000) 4.974 7.326 ( 0.000 9.122 0.000) 9.122 7.326 ( 0.000 9.122 0.000) 9.122 7.381 ( 0.000 5.894 -0.000) 5.894 7.381 ( 0.000 5.894 0.000) 5.894 7.871 ( 0.000 1.770 0.000) 1.770 7.871 ( 0.000 1.770 0.000) 1.770 8.042 ( -0.000 1.333 -0.000) 1.333 8.042 ( 0.000 1.333 0.000) 1.333 8.569 ( 0.000 1.981 0.000) 1.981 8.569 ( 0.000 1.981 0.000) 1.981 8.592 ( 0.000 -2.244 -0.000) 2.244 8.592 ( 0.000 -2.244 0.000) 2.244 9.123 ( 0.000 -4.918 -0.000) 4.918 9.123 ( 0.000 -4.918 0.000) 4.918 9.240 ( 0.000 -3.940 0.000) 3.940 9.240 ( 0.000 -3.940 0.000) 3.940 9.487 ( 0.000 -5.508 0.000) 5.508 9.487 ( -0.000 -5.508 0.000) 5.508 9.600 ( 0.000 -5.750 0.000) 5.750 9.600 ( 0.000 -5.750 0.000) 5.750 ======================= Grid point 150 (49/63) ======================= q-point: ( 0.00 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 1.287 ( 0.000 11.403 -12.357) 16.814 1.287 ( 0.000 11.403 12.357) 16.814 1.310 ( 0.000 15.110 -6.957) 16.635 1.310 ( 0.000 15.110 6.957) 16.635 1.621 ( 0.000 3.808 -5.944) 7.059 1.621 ( 0.000 3.808 5.944) 7.059 1.704 ( 0.000 4.896 -2.931) 5.706 1.704 ( 0.000 4.896 2.931) 5.706 1.792 ( 0.000 1.418 -2.867) 3.199 1.792 ( 0.000 1.418 2.867) 3.199 1.986 ( 0.000 14.932 -1.575) 15.015 1.986 ( 0.000 14.932 1.575) 15.015 2.118 ( 0.000 8.055 -5.553) 9.783 2.118 ( 0.000 8.055 5.553) 9.783 2.211 ( 0.000 6.651 -1.837) 6.900 2.211 ( 0.000 6.651 1.837) 6.900 2.297 ( 0.000 8.937 -0.218) 8.940 2.297 ( 0.000 8.937 0.218) 8.940 2.429 ( 0.000 4.347 -2.819) 5.181 2.429 ( 0.000 4.347 2.819) 5.181 2.449 ( 0.000 9.117 -2.404) 9.429 2.449 ( 0.000 9.117 2.404) 9.429 2.693 ( 0.000 13.429 -6.567) 14.949 2.693 ( 0.000 13.429 6.567) 14.949 2.844 ( 0.000 11.799 -0.351) 11.804 2.844 ( 0.000 11.799 0.351) 11.804 3.233 ( 0.000 6.401 -1.586) 6.594 3.233 ( 0.000 6.401 1.586) 6.594 3.261 ( 0.000 2.480 -4.097) 4.789 3.261 ( 0.000 2.480 4.097) 4.789 3.468 ( 0.000 5.824 -0.696) 5.865 3.468 ( 0.000 5.824 0.696) 5.865 3.573 ( 0.000 -3.231 -3.471) 4.742 3.573 ( 0.000 -3.231 3.471) 4.742 4.084 ( 0.000 -7.526 -7.405) 10.558 4.084 ( 0.000 -7.526 7.405) 10.558 4.999 ( 0.000 -2.310 -2.504) 3.407 4.999 ( 0.000 -2.310 2.504) 3.407 5.389 ( 0.000 -2.217 -1.170) 2.507 5.389 ( 0.000 -2.217 1.170) 2.507 5.813 ( 0.000 -0.821 -1.578) 1.779 5.813 ( 0.000 -0.821 1.578) 1.779 6.242 ( 0.000 -2.290 -1.137) 2.556 6.242 ( 0.000 -2.290 1.137) 2.556 6.346 ( 0.000 3.978 -0.042) 3.979 6.346 ( 0.000 3.978 0.042) 3.979 6.499 ( 0.000 13.312 -1.388) 13.384 6.499 ( 0.000 13.312 1.388) 13.384 6.555 ( 0.000 10.205 -3.060) 10.654 6.555 ( 0.000 10.205 3.060) 10.654 6.621 ( 0.000 6.694 -3.998) 7.797 6.621 ( 0.000 6.694 3.998) 7.797 6.833 ( 0.000 1.707 -1.352) 2.178 6.833 ( 0.000 1.707 1.352) 2.178 6.908 ( 0.000 1.640 -2.389) 2.898 6.908 ( 0.000 1.640 2.389) 2.898 6.997 ( 0.000 1.388 -0.861) 1.633 6.997 ( 0.000 1.388 0.861) 1.633 7.113 ( 0.000 0.077 -3.299) 3.300 7.113 ( 0.000 0.077 3.299) 3.300 7.381 ( 0.000 6.306 -0.590) 6.334 7.381 ( 0.000 6.306 0.590) 6.334 7.428 ( 0.000 7.982 -0.754) 8.017 7.428 ( 0.000 7.982 0.754) 8.017 7.493 ( 0.000 7.789 -1.534) 7.939 7.493 ( 0.000 7.789 1.534) 7.939 7.638 ( 0.000 11.104 -2.724) 11.433 7.638 ( 0.000 11.104 2.724) 11.433 7.880 ( 0.000 0.790 -6.340) 6.389 7.880 ( 0.000 0.790 6.340) 6.389 8.094 ( 0.000 4.883 -1.687) 5.167 8.094 ( 0.000 4.883 1.687) 5.167 8.503 ( 0.000 -1.198 -4.881) 5.025 8.503 ( 0.000 -1.198 4.881) 5.025 8.724 ( 0.000 -3.303 -3.538) 4.840 8.724 ( 0.000 -3.303 3.538) 4.840 9.002 ( 0.000 -6.996 -5.033) 8.618 9.002 ( 0.000 -6.996 5.033) 8.618 9.097 ( 0.000 -7.922 -0.176) 7.924 9.097 ( 0.000 -7.922 0.176) 7.924 9.324 ( 0.000 -1.125 -5.844) 5.951 9.324 ( 0.000 -1.125 5.844) 5.951 9.462 ( 0.000 -8.551 -1.021) 8.611 9.462 ( 0.000 -8.551 1.021) 8.611 ======================= Grid point 152 (50/63) ======================= q-point: ( 0.25 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 1.243 ( -0.491 14.486 -10.022) 17.622 1.243 ( -0.491 14.486 10.022) 17.622 1.403 ( 4.373 11.298 -9.141) 15.176 1.403 ( 4.373 11.298 9.141) 15.176 1.502 ( -6.459 5.504 -3.681) 9.250 1.502 ( -6.459 5.504 3.681) 9.250 1.711 ( 0.247 4.910 -4.889) 6.933 1.711 ( 0.247 4.910 4.889) 6.933 1.854 ( 0.460 5.016 -3.789) 6.303 1.854 ( 0.460 5.016 3.789) 6.303 1.977 ( -0.265 3.935 -1.786) 4.330 1.977 ( -0.265 3.935 1.786) 4.330 2.142 ( 3.720 11.125 -1.360) 11.809 2.142 ( 3.720 11.125 1.360) 11.809 2.229 ( 1.335 3.473 -4.399) 5.762 2.229 ( 1.335 3.473 4.399) 5.762 2.335 ( 3.055 7.578 -2.034) 8.420 2.335 ( 3.055 7.578 2.034) 8.420 2.418 ( -0.901 3.096 -2.806) 4.275 2.418 ( -0.901 3.096 2.806) 4.275 2.499 ( 5.177 14.045 -7.503) 16.744 2.499 ( 5.177 14.045 7.503) 16.744 2.642 ( -3.446 15.259 -5.347) 16.532 2.642 ( -3.446 15.259 5.347) 16.532 2.852 ( 0.107 14.666 -1.116) 14.708 2.852 ( 0.107 14.666 1.116) 14.708 3.026 ( -14.704 12.084 -7.967) 20.632 3.026 ( -14.704 12.084 7.967) 20.632 3.316 ( 4.249 1.428 -1.495) 4.725 3.316 ( 4.249 1.428 1.495) 4.725 3.509 ( -0.464 -5.146 -0.219) 5.171 3.509 ( -0.464 -5.146 0.219) 5.171 3.657 ( 7.688 0.484 -4.071) 8.713 3.657 ( 7.688 0.484 4.071) 8.713 4.048 ( -3.263 -6.105 -6.473) 9.477 4.048 ( -3.263 -6.105 6.473) 9.477 4.996 ( -0.159 -1.947 -1.986) 2.786 4.996 ( -0.159 -1.947 1.986) 2.786 5.386 ( -0.254 -1.703 -0.915) 1.950 5.386 ( -0.254 -1.703 0.915) 1.950 5.835 ( 1.767 -1.576 -1.032) 2.583 5.835 ( 1.767 -1.576 1.032) 2.583 6.233 ( -0.743 -2.061 -0.903) 2.369 6.233 ( -0.743 -2.061 0.903) 2.369 6.356 ( 0.763 4.943 -0.593) 5.037 6.356 ( 0.763 4.943 0.593) 5.037 6.517 ( 1.541 10.273 -1.892) 10.559 6.517 ( 1.541 10.273 1.892) 10.559 6.564 ( 0.521 11.517 -2.745) 11.851 6.564 ( 0.521 11.517 2.745) 11.851 6.621 ( 0.102 7.742 -3.072) 8.330 6.621 ( 0.102 7.742 3.072) 8.330 6.834 ( 0.034 1.958 -1.207) 2.300 6.834 ( 0.034 1.958 1.207) 2.300 6.891 ( -1.358 1.904 -1.650) 2.862 6.891 ( -1.358 1.904 1.650) 2.862 7.022 ( 2.604 0.075 -2.233) 3.431 7.022 ( 2.604 0.075 2.233) 3.431 7.127 ( 0.746 -0.209 -3.518) 3.602 7.127 ( 0.746 -0.209 3.518) 3.602 7.360 ( -1.322 6.262 -1.312) 6.533 7.360 ( -1.322 6.262 1.312) 6.533 7.410 ( -2.328 6.449 -1.034) 6.933 7.410 ( -2.328 6.449 1.034) 6.933 7.505 ( 1.394 9.108 -1.601) 9.352 7.505 ( 1.394 9.108 1.601) 9.352 7.601 ( -2.817 11.898 -3.215) 12.643 7.601 ( -2.817 11.898 3.215) 12.643 7.894 ( 1.291 1.303 -5.316) 5.624 7.894 ( 1.291 1.303 5.316) 5.624 8.091 ( -0.593 3.561 -2.971) 4.676 8.091 ( -0.593 3.561 2.971) 4.676 8.518 ( 1.331 -1.600 -4.189) 4.678 8.518 ( 1.331 -1.600 4.189) 4.678 8.675 ( -3.745 -0.138 -3.058) 4.836 8.675 ( -3.745 -0.138 3.058) 4.836 9.001 ( -0.117 -6.686 -3.216) 7.420 9.001 ( -0.117 -6.686 3.216) 7.420 9.109 ( 0.871 -7.982 -0.500) 8.045 9.109 ( 0.871 -7.982 0.500) 8.045 9.341 ( 1.338 -3.817 -3.875) 5.602 9.341 ( 1.338 -3.817 3.875) 5.602 9.460 ( -0.221 -8.261 -0.690) 8.292 9.460 ( -0.221 -8.261 0.690) 8.292 ======================= Grid point 154 (51/63) ======================= q-point: (-0.50 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 1.269 ( 0.000 14.216 0.000) 14.216 1.269 ( 0.000 14.216 0.000) 14.216 1.344 ( 0.000 9.702 -0.000) 9.702 1.344 ( 0.000 9.702 0.000) 9.702 1.569 ( 0.000 4.417 -0.000) 4.417 1.569 ( 0.000 4.417 0.000) 4.417 1.631 ( -0.000 9.466 -0.000) 9.466 1.631 ( 0.000 9.466 0.000) 9.466 1.896 ( 0.000 5.549 -0.000) 5.549 1.896 ( 0.000 5.549 -0.000) 5.549 1.944 ( 0.000 4.292 0.000) 4.292 1.944 ( 0.000 4.292 0.000) 4.292 2.213 ( -0.000 2.333 -0.000) 2.333 2.213 ( -0.000 2.333 0.000) 2.333 2.222 ( -0.000 0.579 0.000) 0.579 2.222 ( 0.000 0.579 0.000) 0.579 2.390 ( -0.000 4.050 -0.000) 4.050 2.390 ( 0.000 4.050 0.000) 4.050 2.408 ( 0.000 6.848 0.000) 6.848 2.408 ( 0.000 6.848 0.000) 6.848 2.581 ( 0.000 16.508 -0.000) 16.508 2.581 ( -0.000 16.508 0.000) 16.508 2.644 ( -0.000 16.388 -0.000) 16.388 2.644 ( 0.000 16.388 0.000) 16.388 2.781 ( 0.000 19.390 0.000) 19.390 2.781 ( 0.000 19.390 0.000) 19.390 2.857 ( 0.000 16.405 0.000) 16.405 2.857 ( -0.000 16.405 0.000) 16.405 3.378 ( 0.000 -1.403 0.000) 1.403 3.378 ( 0.000 -1.403 0.000) 1.403 3.487 ( -0.000 -5.319 0.000) 5.319 3.487 ( 0.000 -5.319 0.000) 5.319 3.758 ( 0.000 -3.633 0.000) 3.633 3.758 ( 0.000 -3.633 0.000) 3.633 3.997 ( 0.000 -3.395 0.000) 3.395 3.997 ( 0.000 -3.395 0.000) 3.395 4.995 ( 0.000 -1.663 0.000) 1.663 4.995 ( 0.000 -1.663 0.000) 1.663 5.382 ( 0.000 -1.237 0.000) 1.237 5.382 ( 0.000 -1.237 0.000) 1.237 5.857 ( 0.000 -2.222 0.000) 2.222 5.857 ( 0.000 -2.222 0.000) 2.222 6.223 ( 0.000 -1.876 0.000) 1.876 6.223 ( 0.000 -1.876 0.000) 1.876 6.365 ( 0.000 5.916 0.000) 5.916 6.365 ( 0.000 5.916 0.000) 5.916 6.539 ( 0.000 5.364 0.000) 5.364 6.539 ( 0.000 5.364 0.000) 5.364 6.566 ( 0.000 14.067 -0.000) 14.067 6.566 ( 0.000 14.067 0.000) 14.067 6.624 ( 0.000 9.546 -0.000) 9.546 6.624 ( 0.000 9.546 0.000) 9.546 6.833 ( 0.000 3.061 0.000) 3.061 6.833 ( 0.000 3.061 0.000) 3.061 6.874 ( 0.000 0.964 0.000) 0.964 6.874 ( 0.000 0.964 0.000) 0.964 7.070 ( 0.000 -1.967 0.000) 1.967 7.070 ( 0.000 -1.967 0.000) 1.967 7.124 ( 0.000 0.380 -0.000) 0.380 7.124 ( 0.000 0.380 0.000) 0.380 7.355 ( 0.000 6.538 -0.000) 6.538 7.355 ( 0.000 6.538 0.000) 6.538 7.364 ( -0.000 5.692 -0.000) 5.692 7.364 ( -0.000 5.692 0.000) 5.692 7.536 ( 0.000 9.294 -0.000) 9.294 7.536 ( 0.000 9.294 0.000) 9.294 7.557 ( -0.000 12.695 -0.000) 12.695 7.557 ( -0.000 12.695 0.000) 12.695 7.914 ( 0.000 2.145 0.000) 2.145 7.914 ( 0.000 2.145 0.000) 2.145 8.078 ( -0.000 1.973 -0.000) 1.973 8.078 ( 0.000 1.973 0.000) 1.973 8.538 ( 0.000 -2.560 0.000) 2.560 8.538 ( 0.000 -2.560 0.000) 2.560 8.628 ( 0.000 3.282 -0.000) 3.282 8.628 ( 0.000 3.282 0.000) 3.282 8.999 ( 0.000 -6.435 0.000) 6.435 8.999 ( 0.000 -6.435 0.000) 6.435 9.119 ( 0.000 -7.981 0.000) 7.981 9.119 ( 0.000 -7.981 0.000) 7.981 9.358 ( 0.000 -6.251 0.000) 6.251 9.358 ( 0.000 -6.251 0.000) 6.251 9.456 ( 0.000 -7.828 0.000) 7.828 9.456 ( 0.000 -7.828 0.000) 7.828 ======================= Grid point 160 (52/63) ======================= q-point: ( 0.00 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 1.482 ( 0.000 8.937 -11.617) 14.657 1.482 ( 0.000 8.937 11.617) 14.657 1.618 ( 0.000 12.687 -2.140) 12.867 1.618 ( 0.000 12.687 2.140) 12.867 1.709 ( 0.000 5.758 -1.962) 6.083 1.709 ( 0.000 5.758 1.962) 6.083 1.833 ( 0.000 7.314 -2.392) 7.695 1.833 ( 0.000 7.314 2.392) 7.695 1.852 ( 0.000 4.554 -1.106) 4.686 1.852 ( 0.000 4.554 1.106) 4.686 2.118 ( 0.000 4.238 -1.970) 4.674 2.118 ( 0.000 4.238 1.970) 4.674 2.225 ( 0.000 2.254 -6.296) 6.687 2.225 ( 0.000 2.254 6.296) 6.687 2.294 ( 0.000 1.705 -0.830) 1.896 2.294 ( 0.000 1.705 0.830) 1.896 2.433 ( 0.000 4.169 -6.388) 7.629 2.433 ( 0.000 4.169 6.388) 7.629 2.450 ( 0.000 1.582 -2.847) 3.257 2.450 ( 0.000 1.582 2.847) 3.257 2.859 ( 0.000 3.308 -5.040) 6.029 2.859 ( 0.000 3.308 5.040) 6.029 2.902 ( 0.000 26.581 -7.605) 27.648 2.902 ( 0.000 26.581 7.605) 27.648 3.171 ( 0.000 14.383 -2.689) 14.632 3.171 ( 0.000 14.383 2.689) 14.632 3.278 ( 0.000 -0.981 -2.247) 2.451 3.278 ( 0.000 -0.981 2.247) 2.451 3.385 ( 0.000 6.021 -0.936) 6.094 3.385 ( 0.000 6.021 0.936) 6.094 3.485 ( 0.000 4.575 -1.610) 4.850 3.485 ( 0.000 4.575 1.610) 4.850 3.709 ( 0.000 10.798 -4.170) 11.575 3.709 ( 0.000 10.798 4.170) 11.575 3.934 ( 0.000 -5.179 -5.930) 7.873 3.934 ( 0.000 -5.179 5.930) 7.873 4.976 ( 0.000 -0.090 -1.624) 1.626 4.976 ( 0.000 -0.090 1.624) 1.626 5.343 ( 0.000 -2.435 -0.176) 2.442 5.343 ( 0.000 -2.435 0.176) 2.442 5.814 ( 0.000 0.870 -2.144) 2.313 5.814 ( 0.000 0.870 2.144) 2.313 6.176 ( 0.000 -3.519 -1.222) 3.726 6.176 ( 0.000 -3.519 1.222) 3.726 6.401 ( 0.000 1.829 -2.567) 3.152 6.401 ( 0.000 1.829 2.567) 3.152 6.585 ( 0.000 -0.827 -3.035) 3.145 6.585 ( 0.000 -0.827 3.035) 3.145 6.727 ( 0.000 6.341 -0.714) 6.381 6.727 ( 0.000 6.341 0.714) 6.381 6.799 ( 0.000 3.734 -5.467) 6.620 6.799 ( 0.000 3.734 5.467) 6.620 6.843 ( 0.000 4.760 -1.888) 5.121 6.843 ( 0.000 4.760 1.888) 5.121 6.987 ( 0.000 3.194 -1.487) 3.523 6.987 ( 0.000 3.194 1.487) 3.523 7.047 ( 0.000 4.367 -3.301) 5.474 7.047 ( 0.000 4.367 3.301) 5.474 7.135 ( 0.000 2.086 -1.850) 2.788 7.135 ( 0.000 2.086 1.850) 2.788 7.493 ( 0.000 3.882 -2.471) 4.601 7.493 ( 0.000 3.882 2.471) 4.601 7.531 ( 0.000 3.170 -2.489) 4.030 7.531 ( 0.000 3.170 2.489) 4.030 7.681 ( 0.000 8.952 -0.783) 8.987 7.681 ( 0.000 8.952 0.783) 8.987 7.861 ( 0.000 8.963 -0.793) 8.998 7.861 ( 0.000 8.963 0.793) 8.998 7.896 ( 0.000 1.734 -6.335) 6.567 7.896 ( 0.000 1.734 6.335) 6.567 8.158 ( 0.000 1.511 -1.158) 1.904 8.158 ( 0.000 1.511 1.158) 1.904 8.530 ( 0.000 3.171 -1.582) 3.544 8.530 ( 0.000 3.171 1.582) 3.544 8.622 ( 0.000 -6.203 -0.450) 6.219 8.622 ( 0.000 -6.203 0.450) 6.219 8.875 ( 0.000 -4.921 -4.984) 7.005 8.875 ( 0.000 -4.921 4.984) 7.005 8.920 ( 0.000 -9.027 -0.082) 9.028 8.920 ( 0.000 -9.027 0.082) 9.028 9.294 ( 0.000 -5.687 -0.278) 5.694 9.294 ( 0.000 -5.687 0.278) 5.694 9.316 ( 0.000 -1.856 -4.600) 4.960 9.316 ( 0.000 -1.856 4.600) 4.960 ======================= Grid point 162 (53/63) ======================= q-point: ( 0.25 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 1.502 ( 1.762 10.067 -9.234) 13.774 1.502 ( 1.762 10.067 9.234) 13.774 1.619 ( -1.406 9.268 -4.837) 10.548 1.619 ( -1.406 9.268 4.837) 10.548 1.644 ( -2.220 8.923 -5.655) 10.794 1.644 ( -2.220 8.923 5.655) 10.794 1.826 ( -0.410 7.238 -2.921) 7.816 1.826 ( -0.410 7.238 2.921) 7.816 1.938 ( 4.765 3.863 -1.802) 6.394 1.938 ( 4.765 3.863 1.802) 6.394 2.053 ( -3.563 3.970 -2.813) 6.031 2.053 ( -3.563 3.970 2.813) 6.031 2.242 ( 0.037 1.713 -3.491) 3.888 2.242 ( 0.037 1.713 3.491) 3.888 2.284 ( -1.496 3.292 -3.100) 4.763 2.284 ( -1.496 3.292 3.100) 4.763 2.414 ( 1.278 1.108 -3.582) 3.961 2.414 ( 1.278 1.108 3.582) 3.961 2.495 ( 1.293 3.585 -2.806) 4.732 2.495 ( 1.293 3.585 2.806) 4.732 2.874 ( 1.666 7.423 -3.951) 8.572 2.874 ( 1.666 7.423 3.951) 8.572 2.948 ( 4.348 21.377 -7.084) 22.936 2.948 ( 4.348 21.377 7.084) 22.936 3.166 ( -1.062 13.934 -1.286) 14.033 3.166 ( -1.062 13.934 1.286) 14.033 3.264 ( -1.897 4.176 -4.581) 6.483 3.264 ( -1.897 4.176 4.581) 6.483 3.364 ( -1.682 7.578 -0.431) 7.775 3.364 ( -1.682 7.578 0.431) 7.775 3.442 ( -2.576 2.205 -1.960) 3.917 3.442 ( -2.576 2.205 1.960) 3.917 3.733 ( 1.603 7.194 -3.131) 8.008 3.733 ( 1.603 7.194 3.131) 8.008 3.929 ( -0.414 -4.167 -4.302) 6.004 3.929 ( -0.414 -4.167 4.302) 6.004 4.977 ( 0.097 -0.023 -1.180) 1.184 4.977 ( 0.097 -0.023 1.180) 1.184 5.346 ( 0.206 -2.375 -0.199) 2.392 5.346 ( 0.206 -2.375 0.199) 2.392 5.822 ( 0.643 0.377 -1.489) 1.665 5.822 ( 0.643 0.377 1.489) 1.665 6.170 ( -0.445 -3.375 -0.890) 3.519 6.170 ( -0.445 -3.375 0.890) 3.519 6.417 ( 1.310 1.676 -2.355) 3.173 6.417 ( 1.310 1.676 2.355) 3.173 6.575 ( -0.877 -0.739 -2.770) 2.998 6.575 ( -0.877 -0.739 2.770) 2.998 6.745 ( 1.640 5.852 -1.135) 6.182 6.745 ( 1.640 5.852 1.135) 6.182 6.820 ( 0.517 6.976 -1.710) 7.201 6.820 ( 0.517 6.976 1.710) 7.201 6.848 ( 1.750 2.263 -1.787) 3.373 6.848 ( 1.750 2.263 1.787) 3.373 6.981 ( -1.324 4.095 -2.875) 5.175 6.981 ( -1.324 4.095 2.875) 5.175 7.040 ( 0.116 3.009 -1.979) 3.603 7.040 ( 0.116 3.009 1.979) 3.603 7.136 ( -0.110 0.993 -2.605) 2.790 7.136 ( -0.110 0.993 2.605) 2.790 7.476 ( -1.205 4.425 -2.095) 5.041 7.476 ( -1.205 4.425 2.095) 5.041 7.503 ( -2.429 2.811 -2.581) 4.524 7.503 ( -2.429 2.811 2.581) 4.524 7.703 ( 2.024 9.267 -1.085) 9.547 7.703 ( 2.024 9.267 1.085) 9.547 7.844 ( -1.938 10.687 -1.891) 11.024 7.844 ( -1.938 10.687 1.891) 11.024 7.918 ( 2.274 1.309 -3.970) 4.758 7.918 ( 2.274 1.309 3.970) 4.758 8.137 ( -2.072 0.749 -1.332) 2.574 8.137 ( -2.072 0.749 1.332) 2.574 8.518 ( -0.642 1.367 -1.440) 2.087 8.518 ( -0.642 1.367 1.440) 2.087 8.634 ( 0.807 -4.175 -1.336) 4.457 8.634 ( 0.807 -4.175 1.336) 4.457 8.894 ( 1.522 -3.353 -3.494) 5.076 8.894 ( 1.522 -3.353 3.494) 5.076 8.924 ( 0.311 -9.532 -0.176) 9.539 8.924 ( 0.311 -9.532 0.176) 9.539 9.282 ( -1.432 -3.100 -2.300) 4.117 9.282 ( -1.432 -3.100 2.300) 4.117 9.309 ( -0.170 -5.258 -0.882) 5.335 9.309 ( -0.170 -5.258 0.882) 5.335 ======================= Grid point 164 (54/63) ======================= q-point: (-0.50 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 1.541 ( 0.000 8.859 -0.000) 8.859 1.541 ( 0.000 8.859 0.000) 8.859 1.557 ( -0.000 13.170 -0.000) 13.170 1.557 ( -0.000 13.170 0.000) 13.170 1.659 ( 0.000 4.851 -0.000) 4.851 1.659 ( 0.000 4.851 0.000) 4.851 1.806 ( -0.000 9.247 0.000) 9.247 1.806 ( 0.000 9.247 0.000) 9.247 1.993 ( 0.000 4.627 -0.000) 4.627 1.993 ( 0.000 4.627 -0.000) 4.627 2.020 ( -0.000 2.888 0.000) 2.888 2.020 ( 0.000 2.888 0.000) 2.888 2.241 ( -0.000 1.790 -0.000) 1.790 2.241 ( 0.000 1.790 0.000) 1.790 2.256 ( 0.000 2.791 0.000) 2.791 2.256 ( 0.000 2.791 0.000) 2.791 2.447 ( 0.000 1.541 0.000) 1.541 2.447 ( 0.000 1.541 0.000) 1.541 2.494 ( 0.000 2.859 0.000) 2.859 2.494 ( 0.000 2.859 0.000) 2.859 2.904 ( 0.000 11.118 0.000) 11.118 2.904 ( 0.000 11.118 0.000) 11.118 3.019 ( 0.000 13.541 0.000) 13.541 3.019 ( 0.000 13.541 0.000) 13.541 3.148 ( 0.000 12.093 0.000) 12.093 3.148 ( 0.000 12.093 -0.000) 12.093 3.208 ( 0.000 19.455 0.000) 19.455 3.208 ( -0.000 19.455 0.000) 19.455 3.356 ( -0.000 1.385 0.000) 1.385 3.356 ( 0.000 1.385 0.000) 1.385 3.415 ( 0.000 1.083 0.000) 1.083 3.415 ( 0.000 1.083 0.000) 1.083 3.751 ( 0.000 4.603 0.000) 4.603 3.751 ( 0.000 4.603 0.000) 4.603 3.924 ( 0.000 -3.108 0.000) 3.108 3.924 ( 0.000 -3.108 0.000) 3.108 4.979 ( 0.000 0.031 0.000) 0.031 4.979 ( 0.000 0.031 0.000) 0.031 5.348 ( 0.000 -2.297 0.000) 2.297 5.348 ( 0.000 -2.297 0.000) 2.297 5.830 ( 0.000 -0.123 0.000) 0.123 5.830 ( 0.000 -0.123 0.000) 0.123 6.164 ( 0.000 -3.224 0.000) 3.224 6.164 ( 0.000 -3.224 0.000) 3.224 6.434 ( 0.000 1.551 0.000) 1.551 6.434 ( 0.000 1.551 0.000) 1.551 6.563 ( 0.000 -0.737 0.000) 0.737 6.563 ( 0.000 -0.737 0.000) 0.737 6.774 ( 0.000 5.722 0.000) 5.722 6.774 ( -0.000 5.722 0.000) 5.722 6.807 ( 0.000 6.496 -0.000) 6.496 6.807 ( 0.000 6.496 0.000) 6.496 6.908 ( 0.000 2.610 -0.000) 2.610 6.908 ( 0.000 2.610 0.000) 2.610 6.931 ( -0.000 5.713 -0.000) 5.713 6.931 ( -0.000 5.713 0.000) 5.713 7.054 ( 0.000 1.094 -0.000) 1.094 7.054 ( 0.000 1.094 0.000) 1.094 7.129 ( 0.000 0.141 0.000) 0.141 7.129 ( 0.000 0.141 0.000) 0.141 7.466 ( -0.000 4.277 0.000) 4.277 7.466 ( 0.000 4.277 0.000) 4.277 7.467 ( -0.000 3.625 -0.000) 3.625 7.467 ( 0.000 3.625 -0.000) 3.625 7.735 ( 0.000 9.098 0.000) 9.098 7.735 ( 0.000 9.098 0.000) 9.098 7.811 ( 0.000 11.505 0.000) 11.505 7.811 ( -0.000 11.505 0.000) 11.505 7.954 ( -0.000 2.015 0.000) 2.015 7.954 ( 0.000 2.015 0.000) 2.015 8.103 ( 0.000 -0.002 0.000) 0.002 8.103 ( 0.000 -0.002 0.000) 0.002 8.513 ( 0.000 0.487 0.000) 0.487 8.513 ( -0.000 0.487 0.000) 0.487 8.643 ( 0.000 -3.211 0.000) 3.211 8.643 ( 0.000 -3.211 0.000) 3.211 8.915 ( 0.000 -1.030 -0.000) 1.030 8.915 ( 0.000 -1.030 0.000) 1.030 8.927 ( 0.000 -10.414 0.000) 10.414 8.927 ( 0.000 -10.414 0.000) 10.414 9.261 ( 0.000 -3.295 0.000) 3.295 9.261 ( 0.000 -3.295 0.000) 3.295 9.309 ( 0.000 -6.189 -0.000) 6.189 9.309 ( 0.000 -6.189 0.000) 6.189 ======================= Grid point 170 (55/63) ======================= q-point: ( 0.00 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 1.641 ( 0.000 6.638 -6.401) 9.222 1.641 ( 0.000 6.638 6.401) 9.222 1.773 ( 0.000 4.531 -4.187) 6.169 1.773 ( 0.000 4.531 4.187) 6.169 1.850 ( 0.000 5.925 -0.304) 5.932 1.850 ( 0.000 5.925 0.304) 5.932 1.948 ( 0.000 4.553 -1.579) 4.819 1.948 ( 0.000 4.553 1.579) 4.819 2.025 ( 0.000 11.286 -1.627) 11.403 2.025 ( 0.000 11.286 1.627) 11.403 2.210 ( 0.000 3.535 -1.751) 3.945 2.210 ( 0.000 3.535 1.751) 3.945 2.276 ( 0.000 4.533 -3.004) 5.438 2.276 ( 0.000 4.533 3.004) 5.438 2.325 ( 0.000 2.241 -1.460) 2.674 2.325 ( 0.000 2.241 1.460) 2.674 2.474 ( 0.000 1.515 -2.254) 2.716 2.474 ( 0.000 1.515 2.254) 2.716 2.500 ( 0.000 2.242 -3.732) 4.354 2.500 ( 0.000 2.242 3.732) 4.354 2.870 ( 0.000 -1.536 -2.308) 2.773 2.870 ( 0.000 -1.536 2.308) 2.773 3.083 ( 0.000 -8.967 -2.233) 9.240 3.083 ( 0.000 -8.967 2.233) 9.240 3.281 ( 0.000 -2.603 -0.985) 2.783 3.281 ( 0.000 -2.603 0.985) 2.783 3.443 ( 0.000 21.909 -3.859) 22.246 3.443 ( 0.000 21.909 3.859) 22.246 3.497 ( 0.000 -7.668 -2.312) 8.009 3.497 ( 0.000 -7.668 2.312) 8.009 3.660 ( 0.000 16.888 -4.201) 17.402 3.660 ( 0.000 16.888 4.201) 17.402 3.901 ( 0.000 11.702 -5.334) 12.861 3.901 ( 0.000 11.702 5.334) 12.861 4.033 ( 0.000 11.552 -0.982) 11.593 4.033 ( 0.000 11.552 0.982) 11.593 4.990 ( 0.000 1.361 -0.560) 1.472 4.990 ( 0.000 1.361 0.560) 1.472 5.288 ( 0.000 -3.045 -1.207) 3.275 5.288 ( 0.000 -3.045 1.207) 3.275 5.845 ( 0.000 2.160 -2.476) 3.286 5.845 ( 0.000 2.160 2.476) 3.286 6.110 ( 0.000 -2.808 -0.661) 2.884 6.110 ( 0.000 -2.808 0.661) 2.884 6.429 ( 0.000 1.045 -3.630) 3.777 6.429 ( 0.000 1.045 3.630) 3.777 6.554 ( 0.000 -1.781 -3.783) 4.182 6.554 ( 0.000 -1.781 3.783) 4.182 6.813 ( 0.000 1.314 -6.590) 6.720 6.813 ( 0.000 1.314 6.590) 6.720 6.818 ( 0.000 2.646 -0.169) 2.652 6.818 ( 0.000 2.646 0.169) 2.652 6.927 ( 0.000 1.140 -4.021) 4.180 6.927 ( 0.000 1.140 4.021) 4.180 7.073 ( 0.000 5.680 -0.572) 5.709 7.073 ( 0.000 5.680 0.572) 5.709 7.144 ( 0.000 3.571 -4.157) 5.480 7.144 ( 0.000 3.571 4.157) 5.480 7.192 ( 0.000 3.965 -0.595) 4.010 7.192 ( 0.000 3.965 0.595) 4.010 7.528 ( 0.000 -0.018 -4.724) 4.724 7.528 ( 0.000 -0.018 4.724) 4.724 7.574 ( 0.000 0.806 -0.164) 0.822 7.574 ( 0.000 0.806 0.164) 0.822 7.803 ( 0.000 3.164 -0.844) 3.275 7.803 ( 0.000 3.164 0.844) 3.275 7.911 ( 0.000 0.876 -1.123) 1.425 7.911 ( 0.000 0.876 1.123) 1.425 8.008 ( 0.000 4.373 -1.566) 4.645 8.008 ( 0.000 4.373 1.566) 4.645 8.188 ( 0.000 1.750 -0.151) 1.757 8.188 ( 0.000 1.750 0.151) 1.757 8.459 ( 0.000 -7.229 -1.510) 7.385 8.459 ( 0.000 -7.229 1.510) 7.385 8.598 ( 0.000 -0.993 -0.612) 1.167 8.598 ( 0.000 -0.993 0.612) 1.167 8.763 ( 0.000 -4.651 -0.787) 4.717 8.763 ( 0.000 -4.651 0.787) 4.717 8.815 ( 0.000 -1.483 -3.018) 3.363 8.815 ( 0.000 -1.483 3.018) 3.363 9.182 ( 0.000 -4.420 -1.654) 4.720 9.182 ( 0.000 -4.420 1.654) 4.720 9.297 ( 0.000 -1.186 -4.033) 4.204 9.297 ( 0.000 -1.186 4.033) 4.204 ======================= Grid point 172 (56/63) ======================= q-point: ( 0.25 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 1.659 ( 1.656 6.154 -5.955) 8.723 1.659 ( 1.656 6.154 5.955) 8.723 1.762 ( -1.055 4.837 -4.214) 6.502 1.762 ( -1.055 4.837 4.214) 6.502 1.816 ( -2.146 7.169 -0.583) 7.506 1.816 ( -2.146 7.169 0.583) 7.506 1.982 ( 1.618 4.430 -1.177) 4.861 1.982 ( 1.618 4.430 1.177) 4.861 2.042 ( 2.016 9.325 -1.869) 9.722 2.042 ( 2.016 9.325 1.869) 9.722 2.152 ( -3.609 5.617 -2.234) 7.040 2.152 ( -3.609 5.617 2.234) 7.040 2.284 ( 0.729 3.150 -3.371) 4.671 2.284 ( 0.729 3.150 3.371) 4.671 2.362 ( -0.072 4.255 -1.330) 4.458 2.362 ( -0.072 4.255 1.330) 4.458 2.429 ( 0.418 0.849 -3.652) 3.773 2.429 ( 0.418 0.849 3.652) 3.773 2.548 ( 1.095 1.930 -2.176) 3.108 2.548 ( 1.095 1.930 2.176) 3.108 2.875 ( 2.045 -4.263 -3.126) 5.669 2.875 ( 2.045 -4.263 3.126) 5.669 3.112 ( -0.155 -5.350 -2.246) 5.805 3.112 ( -0.155 -5.350 2.246) 5.805 3.216 ( -3.093 -4.942 -1.365) 5.987 3.216 ( -3.093 -4.942 1.365) 5.987 3.418 ( -1.067 7.843 -3.314) 8.581 3.418 ( -1.067 7.843 3.314) 8.581 3.570 ( 4.283 7.624 -1.223) 8.830 3.570 ( 4.283 7.624 1.223) 8.830 3.654 ( -0.672 17.767 -3.876) 18.197 3.654 ( -0.672 17.767 3.876) 18.197 3.906 ( 0.765 11.203 -4.462) 12.083 3.906 ( 0.765 11.203 4.462) 12.083 4.005 ( -2.606 10.731 -2.151) 11.251 4.005 ( -2.606 10.731 2.151) 11.251 4.992 ( 0.157 1.397 -0.400) 1.461 4.992 ( 0.157 1.397 0.400) 1.461 5.289 ( 0.066 -3.212 -0.861) 3.326 5.289 ( 0.066 -3.212 0.861) 3.326 5.850 ( 0.361 2.238 -1.774) 2.878 5.850 ( 0.361 2.238 1.774) 2.878 6.107 ( -0.285 -2.770 -0.486) 2.827 6.107 ( -0.285 -2.770 0.486) 2.827 6.440 ( 0.856 0.751 -3.057) 3.262 6.440 ( 0.856 0.751 3.057) 3.262 6.547 ( -0.563 -1.595 -3.182) 3.604 6.547 ( -0.563 -1.595 3.182) 3.604 6.813 ( 0.915 1.572 -2.184) 2.842 6.813 ( 0.915 1.572 2.184) 2.842 6.858 ( 2.207 1.573 -2.954) 4.009 6.858 ( 2.207 1.573 2.954) 4.009 6.939 ( 1.331 1.938 -3.239) 4.002 6.939 ( 1.331 1.938 3.239) 4.002 7.051 ( -1.591 4.599 -1.849) 5.206 7.051 ( -1.591 4.599 1.849) 5.206 7.147 ( -0.463 3.448 -1.282) 3.707 7.147 ( -0.463 3.448 1.282) 3.707 7.166 ( -1.852 4.166 -1.765) 4.889 7.166 ( -1.852 4.166 1.765) 4.889 7.516 ( -1.174 -0.252 -3.462) 3.665 7.516 ( -1.174 -0.252 3.462) 3.665 7.547 ( -1.560 1.713 -2.226) 3.213 7.547 ( -1.560 1.713 2.226) 3.213 7.831 ( 2.155 3.170 -0.637) 3.886 7.831 ( 2.155 3.170 0.637) 3.886 7.950 ( 3.339 1.301 -0.569) 3.629 7.950 ( 3.339 1.301 0.569) 3.629 7.999 ( -0.753 4.819 -1.215) 5.027 7.999 ( -0.753 4.819 1.215) 5.027 8.141 ( -3.970 0.379 -0.225) 3.994 8.141 ( -3.970 0.379 0.225) 3.994 8.489 ( 2.399 -5.664 -2.288) 6.563 8.489 ( 2.399 -5.664 2.288) 6.563 8.573 ( -1.895 -1.141 -2.153) 3.087 8.573 ( -1.895 -1.141 2.153) 3.087 8.745 ( -1.051 -6.340 -0.416) 6.440 8.745 ( -1.051 -6.340 0.416) 6.440 8.864 ( 3.411 -1.069 -1.687) 3.953 8.864 ( 3.411 -1.069 1.687) 3.953 9.191 ( 0.840 -3.824 -1.812) 4.315 9.191 ( 0.840 -3.824 1.812) 4.315 9.269 ( -2.499 -1.096 -3.402) 4.361 9.269 ( -2.499 -1.096 3.402) 4.361 ======================= Grid point 174 (57/63) ======================= q-point: (-0.50 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 1.686 ( 0.000 5.616 -0.000) 5.616 1.686 ( 0.000 5.616 0.000) 5.616 1.742 ( 0.000 4.811 -0.000) 4.811 1.742 ( -0.000 4.811 0.000) 4.811 1.792 ( 0.000 8.006 0.000) 8.006 1.792 ( 0.000 8.006 0.000) 8.006 1.995 ( 0.000 6.257 0.000) 6.257 1.995 ( 0.000 6.257 0.000) 6.257 2.084 ( -0.000 6.361 -0.000) 6.361 2.084 ( -0.000 6.361 0.000) 6.361 2.102 ( 0.000 6.244 -0.000) 6.244 2.102 ( 0.000 6.244 0.000) 6.244 2.303 ( -0.000 4.272 -0.000) 4.272 2.303 ( 0.000 4.272 0.000) 4.272 2.329 ( -0.000 3.893 0.000) 3.893 2.329 ( 0.000 3.893 0.000) 3.893 2.465 ( 0.000 0.630 0.000) 0.630 2.465 ( 0.000 0.630 0.000) 0.630 2.542 ( 0.000 2.036 0.000) 2.036 2.542 ( -0.000 2.036 0.000) 2.036 2.939 ( 0.000 -5.226 0.000) 5.226 2.939 ( 0.000 -5.226 0.000) 5.226 3.044 ( -0.000 -6.411 0.000) 6.411 3.044 ( 0.000 -6.411 0.000) 6.411 3.219 ( 0.000 -2.176 0.000) 2.176 3.219 ( 0.000 -2.176 0.000) 2.176 3.405 ( -0.000 1.205 0.000) 1.205 3.405 ( -0.000 1.205 0.000) 1.205 3.631 ( -1.621 15.044 -2.103) 15.277 3.631 ( 1.340 14.521 -1.739) 14.686 3.631 ( -1.340 18.197 1.739) 18.329 3.631 ( 1.621 17.674 2.103) 17.872 3.935 ( 0.000 11.809 -0.000) 11.809 3.935 ( 0.000 11.809 0.000) 11.809 3.953 ( -0.000 8.337 -0.000) 8.337 3.953 ( -0.000 8.337 0.000) 8.337 4.994 ( 0.000 1.431 0.000) 1.431 4.994 ( 0.000 1.431 0.000) 1.431 5.289 ( 0.000 -3.372 0.000) 3.372 5.289 ( 0.000 -3.372 0.000) 3.372 5.854 ( 0.000 2.311 0.000) 2.311 5.854 ( 0.000 2.311 0.000) 2.311 6.103 ( 0.000 -2.736 0.000) 2.736 6.103 ( 0.000 -2.736 0.000) 2.736 6.451 ( 0.000 0.416 0.000) 0.416 6.451 ( 0.000 0.416 0.000) 0.416 6.540 ( 0.000 -1.359 0.000) 1.359 6.540 ( 0.000 -1.359 0.000) 1.359 6.832 ( 0.000 1.213 -0.000) 1.213 6.832 ( 0.000 1.213 0.000) 1.213 6.872 ( -0.000 1.116 -0.000) 1.116 6.872 ( 0.000 1.116 -0.000) 1.116 6.991 ( 0.000 4.325 -0.000) 4.325 6.991 ( 0.000 4.325 0.000) 4.325 7.004 ( -0.000 1.709 -0.000) 1.709 7.004 ( -0.000 1.709 0.000) 1.709 7.140 ( -0.000 1.450 -0.000) 1.450 7.140 ( 0.000 1.450 -0.000) 1.450 7.142 ( -0.000 6.412 0.000) 6.412 7.142 ( 0.000 6.412 0.000) 6.412 7.499 ( 0.000 -0.015 0.000) 0.015 7.499 ( -0.000 -0.015 0.000) 0.015 7.533 ( 0.000 2.227 -0.000) 2.227 7.533 ( 0.000 2.227 -0.000) 2.227 7.858 ( 0.000 2.917 0.000) 2.917 7.858 ( 0.000 2.917 0.000) 2.917 7.988 ( 0.000 5.500 0.000) 5.500 7.988 ( -0.000 5.500 0.000) 5.500 8.007 ( -0.000 3.161 -0.000) 3.161 8.007 ( 0.000 3.161 -0.000) 3.161 8.077 ( 0.000 -1.962 0.000) 1.962 8.077 ( 0.000 -1.962 0.000) 1.962 8.528 ( 0.000 -6.676 0.000) 6.676 8.528 ( -0.000 -6.676 0.000) 6.676 8.541 ( 0.000 0.766 -0.000) 0.766 8.541 ( 0.000 0.766 0.000) 0.766 8.733 ( 0.000 -7.442 0.000) 7.442 8.733 ( 0.000 -7.442 0.000) 7.442 8.906 ( 0.000 -1.409 0.000) 1.409 8.906 ( 0.000 -1.409 0.000) 1.409 9.215 ( -0.000 -1.652 -0.000) 1.652 9.215 ( 0.000 -1.652 0.000) 1.652 9.222 ( 0.000 -2.371 -0.000) 2.371 9.222 ( -0.000 -2.371 0.000) 2.371 ======================= Grid point 180 (58/63) ======================= q-point: ( 0.00 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 1.749 ( 0.000 3.985 -1.117) 4.139 1.749 ( 0.000 3.985 1.117) 4.139 1.835 ( 0.000 1.846 -4.018) 4.421 1.835 ( 0.000 1.846 4.018) 4.421 1.945 ( 0.000 3.761 -0.195) 3.766 1.945 ( 0.000 3.761 0.195) 3.766 2.012 ( 0.000 1.607 -0.300) 1.634 2.012 ( 0.000 1.607 0.300) 1.634 2.254 ( 0.000 10.544 -0.912) 10.584 2.254 ( 0.000 10.544 0.912) 10.584 2.272 ( 0.000 3.838 -0.203) 3.843 2.272 ( 0.000 3.838 0.203) 3.843 2.374 ( 0.000 3.057 -1.895) 3.597 2.374 ( 0.000 3.057 1.895) 3.597 2.407 ( 0.000 5.605 -0.222) 5.609 2.407 ( 0.000 5.605 0.222) 5.609 2.505 ( 0.000 1.947 -1.373) 2.383 2.505 ( 0.000 1.947 1.373) 2.383 2.548 ( 0.000 2.781 -2.951) 4.055 2.548 ( 0.000 2.781 2.951) 4.055 2.818 ( 0.000 -3.144 -0.276) 3.156 2.818 ( 0.000 -3.144 0.276) 3.156 2.888 ( 0.000 -9.085 -1.824) 9.266 2.888 ( 0.000 -9.085 1.824) 9.266 3.173 ( 0.000 -8.374 -1.561) 8.519 3.173 ( 0.000 -8.374 1.561) 8.519 3.297 ( 0.000 -9.129 -2.686) 9.516 3.297 ( 0.000 -9.129 2.686) 9.516 3.815 ( 0.000 13.987 -1.290) 14.046 3.815 ( 0.000 13.987 1.290) 14.046 3.970 ( 0.000 13.274 -3.687) 13.777 3.970 ( 0.000 13.274 3.687) 13.777 4.139 ( 0.000 9.818 -1.217) 9.893 4.139 ( 0.000 9.818 1.217) 9.893 4.255 ( 0.000 9.454 -1.382) 9.555 4.255 ( 0.000 9.454 1.382) 9.555 5.028 ( 0.000 2.347 -0.278) 2.363 5.028 ( 0.000 2.347 0.278) 2.363 5.221 ( 0.000 -3.509 -1.673) 3.887 5.221 ( 0.000 -3.509 1.673) 3.887 5.897 ( 0.000 2.825 -2.503) 3.774 5.897 ( 0.000 2.825 2.503) 3.774 6.063 ( 0.000 -1.912 -0.372) 1.948 6.063 ( 0.000 -1.912 0.372) 1.948 6.443 ( 0.000 0.290 -3.181) 3.194 6.443 ( 0.000 0.290 3.181) 3.194 6.523 ( 0.000 -1.171 -2.689) 2.933 6.523 ( 0.000 -1.171 2.689) 2.933 6.842 ( 0.000 0.679 -1.548) 1.690 6.842 ( 0.000 0.679 1.548) 1.690 6.866 ( 0.000 3.075 -5.394) 6.208 6.866 ( 0.000 3.075 5.394) 6.208 6.946 ( 0.000 1.427 -2.723) 3.074 6.946 ( 0.000 1.427 2.723) 3.074 7.141 ( 0.000 -1.123 -2.551) 2.787 7.141 ( 0.000 -1.123 2.551) 2.787 7.201 ( 0.000 4.514 -1.587) 4.785 7.201 ( 0.000 4.514 1.587) 4.785 7.290 ( 0.000 4.508 -0.803) 4.579 7.290 ( 0.000 4.508 0.803) 4.579 7.504 ( 0.000 -2.002 -1.953) 2.796 7.504 ( 0.000 -2.002 1.953) 2.796 7.570 ( 0.000 -0.906 -1.415) 1.681 7.570 ( 0.000 -0.906 1.415) 1.681 7.833 ( 0.000 0.376 -0.410) 0.557 7.833 ( 0.000 0.376 0.410) 0.557 7.914 ( 0.000 -0.409 -0.473) 0.625 7.914 ( 0.000 -0.409 0.473) 0.625 8.079 ( 0.000 3.211 -2.309) 3.955 8.079 ( 0.000 3.211 2.309) 3.955 8.219 ( 0.000 1.226 -0.406) 1.292 8.219 ( 0.000 1.226 0.406) 1.292 8.327 ( 0.000 -5.637 -0.533) 5.662 8.327 ( 0.000 -5.637 0.533) 5.662 8.506 ( 0.000 -5.719 -0.602) 5.750 8.506 ( 0.000 -5.719 0.602) 5.750 8.729 ( 0.000 -0.455 -0.084) 0.462 8.729 ( 0.000 -0.455 0.084) 0.462 8.798 ( 0.000 -0.819 -0.263) 0.861 8.798 ( 0.000 -0.819 0.263) 0.861 9.110 ( 0.000 -2.795 -0.958) 2.954 9.110 ( 0.000 -2.795 0.958) 2.954 9.267 ( 0.000 -1.644 -1.879) 2.497 9.267 ( 0.000 -1.644 1.879) 2.497 ======================= Grid point 182 (59/63) ======================= q-point: ( 0.25 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 1.760 ( 0.937 3.707 -1.313) 4.043 1.760 ( 0.937 3.707 1.313) 4.043 1.827 ( -0.739 1.970 -3.542) 4.120 1.827 ( -0.739 1.970 3.542) 4.120 1.928 ( -1.128 4.166 -0.356) 4.331 1.928 ( -1.128 4.166 0.356) 4.331 2.025 ( 0.852 0.794 -0.245) 1.190 2.025 ( 0.852 0.794 0.245) 1.190 2.248 ( -0.745 7.975 -0.483) 8.025 2.248 ( -0.745 7.975 0.483) 8.025 2.274 ( 0.595 7.597 -0.855) 7.668 2.274 ( 0.595 7.597 0.855) 7.668 2.370 ( 0.514 4.489 -2.132) 4.996 2.370 ( 0.514 4.489 2.132) 4.996 2.436 ( -0.215 2.026 -0.463) 2.089 2.436 ( -0.215 2.026 0.463) 2.089 2.471 ( -0.154 4.167 -3.177) 5.242 2.471 ( -0.154 4.167 3.177) 5.242 2.580 ( 1.079 1.366 -1.377) 2.220 2.580 ( 1.079 1.366 1.377) 2.220 2.770 ( -0.439 -4.737 -0.859) 4.835 2.770 ( -0.439 -4.737 0.859) 4.835 2.970 ( 0.276 -7.460 -3.297) 8.161 2.970 ( 0.276 -7.460 3.297) 8.161 3.081 ( -1.159 -7.853 -2.991) 8.483 3.081 ( -1.159 -7.853 2.991) 8.483 3.339 ( 0.013 -8.093 -2.400) 8.441 3.339 ( 0.013 -8.093 2.400) 8.441 3.821 ( 2.056 11.676 -0.635) 11.872 3.821 ( 2.056 11.676 0.635) 11.872 3.988 ( -0.205 14.034 -3.922) 14.573 3.988 ( -0.205 14.034 3.922) 14.573 4.135 ( 0.610 9.345 -3.863) 10.131 4.135 ( 0.610 9.345 3.863) 10.131 4.235 ( -1.981 10.596 -0.595) 10.796 4.235 ( -1.981 10.596 0.595) 10.796 5.031 ( 0.214 2.368 -0.200) 2.386 5.031 ( 0.214 2.368 0.200) 2.386 5.219 ( -0.102 -3.537 -1.175) 3.729 5.219 ( -0.102 -3.537 1.175) 3.729 5.904 ( 0.548 2.893 -1.803) 3.453 5.904 ( 0.548 2.893 1.803) 3.453 6.059 ( -0.370 -2.034 -0.274) 2.085 6.059 ( -0.370 -2.034 0.274) 2.085 6.450 ( 0.582 0.292 -2.614) 2.694 6.450 ( 0.582 0.292 2.614) 2.694 6.518 ( -0.422 -1.218 -2.271) 2.611 6.518 ( -0.422 -1.218 2.271) 2.611 6.839 ( 0.311 0.941 -0.546) 1.132 6.839 ( 0.311 0.941 0.546) 1.132 6.883 ( 0.631 1.242 -1.650) 2.159 6.883 ( 0.631 1.242 1.650) 2.159 6.972 ( 2.568 2.002 -1.127) 3.446 6.972 ( 2.568 2.002 1.127) 3.446 7.107 ( -2.796 -0.188 -2.830) 3.982 7.107 ( -2.796 -0.188 2.830) 3.982 7.203 ( -0.099 4.234 -1.590) 4.524 7.203 ( -0.099 4.234 1.590) 4.524 7.274 ( -1.302 4.256 -1.003) 4.562 7.274 ( -1.302 4.256 1.003) 4.562 7.494 ( -0.689 -1.368 -1.573) 2.195 7.494 ( -0.689 -1.368 1.573) 2.195 7.561 ( -0.606 -0.338 -1.027) 1.239 7.561 ( -0.606 -0.338 1.027) 1.239 7.857 ( 1.811 0.183 -0.692) 1.948 7.857 ( 1.811 0.183 0.692) 1.948 7.947 ( 2.975 -1.306 -1.187) 3.459 7.947 ( 2.975 -1.306 1.187) 3.459 8.073 ( -0.476 3.142 -2.754) 4.205 8.073 ( -0.476 3.142 2.754) 4.205 8.157 ( -4.452 0.923 -0.813) 4.619 8.157 ( -4.452 0.923 0.813) 4.619 8.373 ( 2.854 -5.089 -0.749) 5.883 8.373 ( 2.854 -5.089 0.749) 5.883 8.491 ( -1.218 -5.716 -0.998) 5.929 8.491 ( -1.218 -5.716 0.998) 5.929 8.702 ( -1.644 0.535 -0.737) 1.879 8.702 ( -1.644 0.535 0.737) 1.879 8.829 ( 1.875 -2.469 -0.120) 3.102 8.829 ( 1.875 -2.469 0.120) 3.102 9.133 ( 2.156 -2.139 -1.225) 3.274 9.133 ( 2.156 -2.139 1.225) 3.274 9.243 ( -2.206 -1.396 -1.676) 3.102 9.243 ( -2.206 -1.396 1.676) 3.102 ======================= Grid point 184 (60/63) ======================= q-point: (-0.50 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 1.775 ( 0.000 3.198 -0.000) 3.198 1.775 ( 0.000 3.198 0.000) 3.198 1.814 ( 0.000 2.399 0.000) 2.399 1.814 ( -0.000 2.399 0.000) 2.399 1.916 ( 0.000 4.345 0.000) 4.345 1.916 ( 0.000 4.345 0.000) 4.345 2.034 ( 0.000 0.219 0.000) 0.219 2.034 ( 0.000 0.219 0.000) 0.219 2.238 ( 0.000 6.867 -0.000) 6.867 2.238 ( 0.000 6.867 0.000) 6.867 2.285 ( 0.000 9.975 0.000) 9.975 2.285 ( 0.000 9.975 0.000) 9.975 2.391 ( -0.000 2.425 -0.000) 2.425 2.391 ( -0.000 2.425 0.000) 2.425 2.400 ( -0.000 4.792 -0.000) 4.792 2.400 ( 0.000 4.792 0.000) 4.792 2.492 ( 0.000 2.276 0.000) 2.276 2.492 ( 0.000 2.276 0.000) 2.276 2.580 ( 0.000 1.547 0.000) 1.547 2.580 ( -0.000 1.547 0.000) 1.547 2.809 ( 0.000 -5.903 0.000) 5.903 2.809 ( 0.000 -5.903 0.000) 5.903 2.887 ( -0.000 -7.710 -0.000) 7.710 2.887 ( 0.000 -7.710 0.000) 7.710 3.144 ( 0.000 -4.611 0.000) 4.611 3.144 ( 0.000 -4.611 0.000) 4.611 3.305 ( -0.000 -8.771 0.000) 8.771 3.305 ( -0.000 -8.771 0.000) 8.771 3.878 ( -0.000 10.668 0.000) 10.668 3.878 ( 0.000 10.668 0.000) 10.668 3.950 ( -0.000 11.458 0.000) 11.458 3.950 ( 0.000 11.458 0.000) 11.458 4.173 ( 0.000 10.970 -0.000) 10.970 4.173 ( 0.000 10.970 0.000) 10.970 4.188 ( -0.000 11.616 -0.000) 11.616 4.188 ( 0.000 11.616 0.000) 11.616 5.034 ( 0.000 2.391 0.000) 2.391 5.034 ( 0.000 2.391 0.000) 2.391 5.218 ( 0.000 -3.568 0.000) 3.568 5.218 ( 0.000 -3.568 0.000) 3.568 5.911 ( 0.000 2.995 0.000) 2.995 5.911 ( 0.000 2.995 0.000) 2.995 6.054 ( 0.000 -2.188 0.000) 2.188 6.054 ( 0.000 -2.188 0.000) 2.188 6.458 ( 0.000 0.358 0.000) 0.358 6.458 ( 0.000 0.358 0.000) 0.358 6.512 ( 0.000 -1.324 0.000) 1.324 6.512 ( 0.000 -1.324 0.000) 1.324 6.849 ( 0.000 0.731 -0.000) 0.731 6.849 ( 0.000 0.731 0.000) 0.731 6.883 ( 0.000 0.132 -0.000) 0.132 6.883 ( 0.000 0.132 0.000) 0.132 7.033 ( 0.000 1.362 -0.000) 1.362 7.033 ( 0.000 1.362 -0.000) 1.362 7.046 ( 0.000 1.399 0.000) 1.399 7.046 ( -0.000 1.399 0.000) 1.399 7.203 ( 0.000 4.259 0.000) 4.259 7.203 ( 0.000 4.259 0.000) 4.259 7.255 ( 0.000 4.124 -0.000) 4.124 7.255 ( 0.000 4.124 0.000) 4.124 7.486 ( 0.000 -0.726 0.000) 0.726 7.486 ( -0.000 -0.726 0.000) 0.726 7.554 ( 0.000 -0.096 -0.000) 0.096 7.554 ( 0.000 -0.096 -0.000) 0.096 7.880 ( 0.000 0.021 0.000) 0.021 7.880 ( 0.000 0.021 0.000) 0.021 7.994 ( 0.000 -3.019 0.000) 3.019 7.994 ( 0.000 -3.019 0.000) 3.019 8.071 ( 0.000 3.089 0.000) 3.089 8.071 ( -0.000 3.089 0.000) 3.089 8.091 ( -0.000 2.256 -0.000) 2.256 8.091 ( 0.000 2.256 0.000) 2.256 8.405 ( 0.000 -5.059 -0.000) 5.059 8.405 ( 0.000 -5.059 0.000) 5.059 8.475 ( 0.000 -5.977 -0.000) 5.977 8.475 ( 0.000 -5.977 0.000) 5.977 8.684 ( 0.000 1.197 0.000) 1.197 8.684 ( 0.000 1.197 0.000) 1.197 8.849 ( 0.000 -3.709 0.000) 3.709 8.849 ( 0.000 -3.709 0.000) 3.709 9.184 ( -0.000 -1.417 0.000) 1.417 9.184 ( 0.000 -1.417 0.000) 1.417 9.192 ( -0.000 -1.182 0.000) 1.182 9.192 ( 0.000 -1.182 -0.000) 1.182 ======================= Grid point 190 (61/63) ======================= q-point: ( 0.00 0.46 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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 1.070 -0.961) 1.438 1.800 ( 0.000 1.070 0.961) 1.438 1.859 ( 0.000 0.701 -2.357) 2.459 1.859 ( 0.000 0.701 2.357) 2.459 2.003 ( 0.000 1.872 -0.744) 2.014 2.003 ( 0.000 1.872 0.744) 2.014 2.023 ( 0.000 -0.185 -1.285) 1.299 2.023 ( 0.000 -0.185 1.285) 1.299 2.354 ( 0.000 3.623 -1.219) 3.822 2.354 ( 0.000 3.623 1.219) 3.822 2.396 ( 0.000 1.118 -0.626) 1.281 2.396 ( 0.000 1.118 0.626) 1.281 2.419 ( 0.000 1.259 -0.557) 1.377 2.419 ( 0.000 1.259 0.557) 1.377 2.492 ( 0.000 4.418 -0.427) 4.439 2.492 ( 0.000 4.418 0.427) 4.439 2.570 ( 0.000 2.762 -0.407) 2.792 2.570 ( 0.000 2.762 0.407) 2.792 2.622 ( 0.000 4.471 -0.777) 4.538 2.622 ( 0.000 4.471 0.777) 4.538 2.713 ( 0.000 -6.146 -0.934) 6.216 2.713 ( 0.000 -6.146 0.934) 6.216 2.792 ( 0.000 -0.452 -0.117) 0.467 2.792 ( 0.000 -0.452 0.117) 0.467 2.971 ( 0.000 -8.971 -0.581) 8.990 2.971 ( 0.000 -8.971 0.581) 8.990 3.174 ( 0.000 -3.166 -0.451) 3.198 3.174 ( 0.000 -3.166 0.451) 3.198 4.002 ( 0.000 4.621 -0.443) 4.642 4.002 ( 0.000 4.621 0.443) 4.642 4.174 ( 0.000 6.002 -1.141) 6.110 4.174 ( 0.000 6.002 1.141) 6.110 4.266 ( 0.000 2.664 -0.042) 2.664 4.266 ( 0.000 2.664 0.042) 2.664 4.390 ( 0.000 3.496 -0.742) 3.574 4.390 ( 0.000 3.496 0.742) 3.574 5.080 ( 0.000 2.602 -0.689) 2.691 5.080 ( 0.000 2.602 0.689) 2.691 5.152 ( 0.000 -2.993 -1.320) 3.271 5.152 ( 0.000 -2.993 1.320) 3.271 5.949 ( 0.000 1.912 -1.667) 2.537 5.949 ( 0.000 1.912 1.667) 2.537 6.030 ( 0.000 -1.258 -0.933) 1.566 6.030 ( 0.000 -1.258 0.933) 1.566 6.443 ( 0.000 -0.109 -1.240) 1.245 6.443 ( 0.000 -0.109 1.240) 1.245 6.508 ( 0.000 -0.301 -0.944) 0.991 6.508 ( 0.000 -0.301 0.944) 0.991 6.846 ( 0.000 -0.016 -0.795) 0.795 6.846 ( 0.000 -0.016 0.795) 0.795 6.931 ( 0.000 2.296 -3.125) 3.878 6.931 ( 0.000 2.296 3.125) 3.878 6.991 ( 0.000 3.307 -0.740) 3.389 6.991 ( 0.000 3.307 0.740) 3.389 7.077 ( 0.000 -4.375 -1.428) 4.602 7.077 ( 0.000 -4.375 1.428) 4.602 7.280 ( 0.000 2.418 -1.768) 2.996 7.280 ( 0.000 2.418 1.768) 2.996 7.351 ( 0.000 1.503 -0.016) 1.503 7.351 ( 0.000 1.503 0.016) 1.503 7.469 ( 0.000 -0.959 -1.038) 1.413 7.469 ( 0.000 -0.959 1.038) 1.413 7.546 ( 0.000 -1.091 -1.950) 2.235 7.546 ( 0.000 -1.091 1.950) 2.235 7.834 ( 0.000 -0.048 -0.105) 0.116 7.834 ( 0.000 -0.048 0.105) 0.116 7.905 ( 0.000 -0.339 -0.316) 0.464 7.905 ( 0.000 -0.339 0.316) 0.464 8.146 ( 0.000 3.336 -1.583) 3.693 8.146 ( 0.000 3.336 1.583) 3.693 8.224 ( 0.000 -3.173 -0.968) 3.317 8.224 ( 0.000 -3.173 0.968) 3.317 8.245 ( 0.000 -0.162 -1.379) 1.388 8.245 ( 0.000 -0.162 1.379) 1.388 8.417 ( 0.000 -2.562 -0.431) 2.598 8.417 ( 0.000 -2.562 0.431) 2.598 8.722 ( 0.000 -0.198 -0.276) 0.339 8.722 ( 0.000 -0.198 0.276) 0.339 8.778 ( 0.000 -0.809 -0.350) 0.882 8.778 ( 0.000 -0.809 0.350) 0.882 9.071 ( 0.000 -1.029 -0.241) 1.057 9.071 ( 0.000 -1.029 0.241) 1.057 9.239 ( 0.000 -0.842 -0.491) 0.974 9.239 ( 0.000 -0.842 0.491) 0.974 ======================= Grid point 192 (62/63) ======================= q-point: ( 0.25 0.46 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 1.808 ( 0.750 1.104 -0.782) 1.547 1.808 ( 0.750 1.104 0.782) 1.547 1.851 ( -0.752 0.565 -1.848) 2.073 1.851 ( -0.752 0.565 1.848) 2.073 1.993 ( -0.774 2.297 -0.673) 2.516 1.993 ( -0.774 2.297 0.673) 2.516 2.024 ( 0.010 -0.821 -0.817) 1.158 2.024 ( 0.010 -0.821 0.817) 1.158 2.355 ( 0.200 3.717 -0.744) 3.796 2.355 ( 0.200 3.717 0.744) 3.796 2.403 ( 0.044 1.379 -0.748) 1.569 2.403 ( 0.044 1.379 0.748) 1.569 2.436 ( 1.533 2.359 -0.531) 2.863 2.436 ( 1.533 2.359 0.531) 2.863 2.464 ( -0.820 1.531 -0.248) 1.755 2.464 ( -0.820 1.531 0.248) 1.755 2.558 ( -0.722 2.682 -0.095) 2.779 2.558 ( -0.722 2.682 0.095) 2.779 2.622 ( -1.542 3.039 -0.693) 3.477 2.622 ( -1.542 3.039 0.693) 3.477 2.717 ( 1.135 -0.585 -0.888) 1.555 2.717 ( 1.135 -0.585 0.888) 1.555 2.846 ( -2.844 -3.633 -3.120) 5.570 2.846 ( -2.844 -3.633 3.120) 5.570 2.921 ( 4.906 -6.864 -3.102) 8.989 2.921 ( 4.906 -6.864 3.102) 8.989 3.200 ( -0.787 -4.339 -0.972) 4.516 3.200 ( -0.787 -4.339 0.972) 4.516 3.987 ( 0.756 4.305 -0.299) 4.381 3.987 ( 0.756 4.305 0.299) 4.381 4.186 ( -4.365 5.008 -2.669) 7.160 4.186 ( -4.365 5.008 2.669) 7.160 4.263 ( 4.113 3.318 -2.864) 6.011 4.263 ( 4.113 3.318 2.864) 6.011 4.391 ( -0.640 4.133 -0.168) 4.186 4.391 ( -0.640 4.133 0.168) 4.186 5.084 ( 0.256 2.709 -0.530) 2.773 5.084 ( 0.256 2.709 0.530) 2.773 5.150 ( -0.152 -3.117 -0.967) 3.268 5.150 ( -0.152 -3.117 0.967) 3.268 5.957 ( 0.679 2.024 -1.313) 2.506 5.957 ( 0.679 2.024 1.313) 2.506 6.022 ( -0.703 -1.488 -0.795) 1.827 6.022 ( -0.703 -1.488 0.795) 1.827 6.453 ( 0.878 0.038 -1.143) 1.441 6.453 ( 0.878 0.038 1.143) 1.441 6.501 ( -0.726 -0.434 -0.930) 1.257 6.501 ( -0.726 -0.434 0.930) 1.257 6.847 ( 0.421 0.093 -0.553) 0.701 6.847 ( 0.421 0.093 0.553) 0.701 6.912 ( -1.742 1.131 -1.057) 2.330 6.912 ( -1.742 1.131 1.057) 2.330 7.020 ( 2.275 2.554 -1.752) 3.843 7.020 ( 2.275 2.554 1.752) 3.843 7.075 ( -0.119 -2.355 -2.631) 3.533 7.075 ( -0.119 -2.355 2.631) 3.533 7.279 ( -0.174 2.468 -2.538) 3.544 7.279 ( -0.174 2.468 2.538) 3.544 7.322 ( -2.086 0.642 -2.684) 3.459 7.322 ( -2.086 0.642 2.684) 3.459 7.481 ( 0.810 0.339 -2.278) 2.442 7.481 ( 0.810 0.339 2.278) 2.442 7.540 ( -0.548 -1.399 -1.661) 2.240 7.540 ( -0.548 -1.399 1.661) 2.240 7.859 ( 2.078 0.166 -0.542) 2.154 7.859 ( 2.078 0.166 0.542) 2.154 7.918 ( 1.051 -1.156 -0.509) 1.643 7.918 ( 1.051 -1.156 0.509) 1.643 8.133 ( -1.061 2.568 -1.721) 3.268 8.133 ( -1.061 2.568 1.721) 3.268 8.167 ( -3.142 -0.424 -1.354) 3.448 8.167 ( -3.142 -0.424 1.354) 3.448 8.298 ( 2.839 -1.938 -1.406) 3.714 8.298 ( 2.839 -1.938 1.406) 3.714 8.398 ( -1.640 -2.768 -0.897) 3.340 8.398 ( -1.640 -2.768 0.897) 3.340 8.720 ( -0.069 0.998 -0.277) 1.038 8.720 ( -0.069 0.998 0.277) 1.038 8.777 ( -0.127 -2.071 -0.294) 2.096 8.777 ( -0.127 -2.071 0.294) 2.096 9.102 ( 2.830 -0.824 -0.363) 2.970 9.102 ( 2.830 -0.824 0.363) 2.970 9.219 ( -1.954 -0.773 -0.458) 2.151 9.219 ( -1.954 -0.773 0.458) 2.151 ======================= Grid point 194 (63/63) ======================= q-point: (-0.50 0.46 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.55e-05 8.55e-05 8.55e-05 8.55e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 1.821 ( -0.000 1.542 0.000) 1.542 1.821 ( 0.000 1.542 0.000) 1.542 1.838 ( -0.000 0.005 0.000) 0.005 1.838 ( 0.000 0.005 0.000) 0.005 1.983 ( 0.000 2.609 0.000) 2.609 1.983 ( 0.000 2.609 0.000) 2.609 2.024 ( 0.000 -1.311 0.000) 1.311 2.024 ( 0.000 -1.311 0.000) 1.311 2.360 ( 0.000 4.498 0.000) 4.498 2.360 ( 0.000 4.498 0.000) 4.498 2.393 ( -0.000 1.237 0.000) 1.237 2.393 ( 0.000 1.237 0.000) 1.237 2.460 ( -0.000 2.712 0.000) 2.712 2.460 ( 0.000 2.712 0.000) 2.712 2.471 ( 0.000 1.658 0.000) 1.658 2.471 ( 0.000 1.658 0.000) 1.658 2.554 ( -0.000 3.068 0.000) 3.068 2.554 ( 0.000 3.068 0.000) 3.068 2.583 ( -0.000 -1.001 0.000) 1.001 2.583 ( 0.000 -1.001 0.000) 1.001 2.750 ( 0.000 -0.097 -0.000) 0.097 2.750 ( 0.000 -0.097 0.000) 0.097 2.769 ( -0.000 -3.035 -0.000) 3.035 2.769 ( -0.000 -3.035 0.000) 3.035 3.066 ( -0.000 -1.837 0.000) 1.837 3.066 ( 0.000 -1.837 0.000) 1.837 3.124 ( -0.000 -7.484 0.000) 7.484 3.124 ( -0.000 -7.484 0.000) 7.484 4.046 ( -0.000 5.466 0.000) 5.466 4.046 ( 0.000 5.466 0.000) 5.466 4.084 ( -0.000 2.032 0.000) 2.032 4.084 ( 0.000 2.032 0.000) 2.032 4.344 ( -0.000 5.036 -0.000) 5.036 4.344 ( 0.000 5.036 0.000) 5.036 4.355 ( -0.000 4.135 0.000) 4.135 4.355 ( 0.000 4.135 0.000) 4.135 5.087 ( 0.000 2.837 0.000) 2.837 5.087 ( 0.000 2.837 0.000) 2.837 5.148 ( 0.000 -3.257 0.000) 3.257 5.148 ( 0.000 -3.257 0.000) 3.257 5.967 ( -0.000 2.465 0.000) 2.465 5.967 ( 0.000 2.465 0.000) 2.465 6.012 ( 0.000 -2.049 0.000) 2.049 6.012 ( 0.000 -2.049 0.000) 2.049 6.468 ( -0.000 0.723 0.000) 0.723 6.468 ( 0.000 0.723 0.000) 0.723 6.487 ( 0.000 -1.106 0.000) 1.106 6.487 ( 0.000 -1.106 0.000) 1.106 6.864 ( -0.000 0.763 -0.000) 0.763 6.864 ( 0.000 0.763 0.000) 0.763 6.878 ( 0.000 -0.531 -0.000) 0.531 6.878 ( 0.000 -0.531 0.000) 0.531 7.058 ( 0.000 0.997 -0.000) 0.997 7.058 ( 0.000 0.997 -0.000) 0.997 7.065 ( -0.000 0.427 0.000) 0.427 7.065 ( -0.000 0.427 0.000) 0.427 7.276 ( 0.000 2.418 -0.000) 2.418 7.276 ( 0.000 2.418 0.000) 2.418 7.298 ( 0.000 0.245 -0.000) 0.245 7.298 ( 0.000 0.245 0.000) 0.245 7.491 ( 0.000 1.452 0.000) 1.452 7.491 ( -0.000 1.452 0.000) 1.452 7.532 ( 0.000 -1.974 -0.000) 1.974 7.532 ( 0.000 -1.974 0.000) 1.974 7.887 ( 0.000 1.187 0.000) 1.187 7.887 ( 0.000 1.187 0.000) 1.187 7.931 ( -0.000 -2.912 0.000) 2.912 7.931 ( 0.000 -2.912 0.000) 2.912 8.122 ( 0.000 1.534 -0.000) 1.534 8.122 ( -0.000 1.534 0.000) 1.534 8.125 ( -0.000 1.041 -0.000) 1.041 8.125 ( 0.000 1.041 0.000) 1.041 8.338 ( 0.000 -1.089 -0.000) 1.089 8.338 ( 0.000 -1.089 0.000) 1.089 8.369 ( 0.000 -3.833 -0.000) 3.833 8.369 ( -0.000 -3.833 0.000) 3.833 8.720 ( 0.000 2.180 0.000) 2.180 8.720 ( 0.000 2.180 0.000) 2.180 8.775 ( 0.000 -3.299 -0.000) 3.299 8.775 ( 0.000 -3.299 0.000) 3.299 9.163 ( -0.000 -0.445 0.000) 0.445 9.163 ( 0.000 -0.445 0.000) 0.445 9.169 ( -0.000 -0.920 0.000) 0.920 9.169 ( 0.000 -0.920 -0.000) 0.920 =================== 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 10.0 601.537 533.545 495.050 0.000 0.000 -0.000 3/17472 20.0 110.932 152.833 99.199 0.000 0.000 -0.000 3/17472 30.0 48.033 76.933 42.320 0.000 0.000 -0.000 3/17472 40.0 29.407 51.674 25.293 0.000 0.000 -0.000 3/17472 50.0 20.713 38.448 17.500 0.000 0.000 -0.000 3/17472 60.0 15.667 30.055 13.084 0.000 0.000 -0.000 3/17472 70.0 12.414 24.321 10.289 0.000 0.000 -0.000 3/17472 80.0 10.183 20.244 8.398 0.000 0.000 -0.000 3/17472 90.0 8.584 17.251 7.055 0.000 0.000 -0.000 3/17472 100.0 7.397 14.991 6.065 0.000 0.000 -0.000 3/17472 110.0 6.489 13.239 5.311 0.000 0.000 -0.000 3/17472 120.0 5.775 11.849 4.722 0.000 0.000 -0.000 3/17472 130.0 5.202 10.723 4.249 0.000 0.000 -0.000 3/17472 140.0 4.733 9.795 3.864 0.000 0.000 -0.000 3/17472 150.0 4.342 9.017 3.543 0.000 0.000 -0.000 3/17472 160.0 4.012 8.356 3.272 0.000 0.000 -0.000 3/17472 170.0 3.730 7.787 3.041 0.000 0.000 -0.000 3/17472 180.0 3.486 7.293 2.841 0.000 0.000 -0.000 3/17472 190.0 3.272 6.860 2.667 0.000 0.000 -0.000 3/17472 200.0 3.084 6.477 2.513 0.000 0.000 -0.000 3/17472 210.0 2.917 6.135 2.377 0.000 0.000 -0.000 3/17472 220.0 2.768 5.829 2.255 0.000 0.000 -0.000 3/17472 230.0 2.633 5.552 2.145 0.000 0.000 -0.000 3/17472 240.0 2.512 5.302 2.046 0.000 0.000 -0.000 3/17472 250.0 2.401 5.073 1.956 0.000 0.000 -0.000 3/17472 260.0 2.300 4.865 1.874 0.000 0.000 -0.000 3/17472 270.0 2.208 4.672 1.798 0.000 0.000 -0.000 3/17472 280.0 2.123 4.495 1.729 0.000 0.000 -0.000 3/17472 290.0 2.044 4.332 1.665 0.000 0.000 -0.000 3/17472 300.0 1.971 4.180 1.605 0.000 0.000 -0.000 3/17472 310.0 1.903 4.038 1.550 0.000 0.000 -0.000 3/17472 320.0 1.840 3.906 1.498 0.000 0.000 -0.000 3/17472 330.0 1.781 3.782 1.450 0.000 0.000 -0.000 3/17472 340.0 1.726 3.667 1.405 0.000 0.000 -0.000 3/17472 350.0 1.674 3.558 1.363 0.000 0.000 -0.000 3/17472 360.0 1.625 3.456 1.323 0.000 0.000 -0.000 3/17472 370.0 1.579 3.359 1.286 0.000 0.000 -0.000 3/17472 380.0 1.536 3.268 1.250 0.000 0.000 -0.000 3/17472 390.0 1.495 3.181 1.217 0.000 0.000 -0.000 3/17472 400.0 1.456 3.100 1.185 0.000 0.000 -0.000 3/17472 410.0 1.419 3.022 1.155 0.000 0.000 -0.000 3/17472 420.0 1.384 2.948 1.127 0.000 0.000 -0.000 3/17472 430.0 1.351 2.878 1.100 0.000 0.000 -0.000 3/17472 440.0 1.319 2.811 1.074 0.000 0.000 -0.000 3/17472 450.0 1.289 2.747 1.049 0.000 0.000 -0.000 3/17472 460.0 1.260 2.686 1.026 0.000 0.000 -0.000 3/17472 470.0 1.232 2.628 1.003 0.000 0.000 -0.000 3/17472 480.0 1.206 2.572 0.982 0.000 0.000 -0.000 3/17472 490.0 1.181 2.519 0.961 0.000 0.000 -0.000 3/17472 500.0 1.157 2.467 0.942 0.000 0.000 -0.000 3/17472 510.0 1.133 2.418 0.923 0.000 0.000 -0.000 3/17472 520.0 1.111 2.371 0.905 0.000 0.000 -0.000 3/17472 530.0 1.090 2.326 0.887 0.000 0.000 -0.000 3/17472 540.0 1.069 2.282 0.870 0.000 0.000 -0.000 3/17472 550.0 1.049 2.240 0.854 0.000 0.000 -0.000 3/17472 560.0 1.030 2.199 0.839 0.000 0.000 -0.000 3/17472 570.0 1.012 2.160 0.824 0.000 0.000 -0.000 3/17472 580.0 0.994 2.122 0.809 0.000 0.000 -0.000 3/17472 590.0 0.977 2.086 0.795 0.000 0.000 -0.000 3/17472 600.0 0.960 2.051 0.782 0.000 0.000 -0.000 3/17472 610.0 0.944 2.017 0.769 0.000 0.000 -0.000 3/17472 620.0 0.929 1.984 0.756 0.000 0.000 -0.000 3/17472 630.0 0.914 1.952 0.744 0.000 0.000 -0.000 3/17472 640.0 0.899 1.921 0.732 0.000 0.000 -0.000 3/17472 650.0 0.885 1.892 0.721 0.000 0.000 -0.000 3/17472 660.0 0.872 1.863 0.710 0.000 0.000 -0.000 3/17472 670.0 0.859 1.835 0.699 0.000 0.000 -0.000 3/17472 680.0 0.846 1.807 0.688 0.000 0.000 -0.000 3/17472 690.0 0.833 1.781 0.678 0.000 0.000 -0.000 3/17472 700.0 0.821 1.755 0.669 0.000 0.000 -0.000 3/17472 710.0 0.810 1.731 0.659 0.000 0.000 -0.000 3/17472 720.0 0.798 1.706 0.650 0.000 0.000 -0.000 3/17472 730.0 0.787 1.683 0.641 0.000 0.000 -0.000 3/17472 740.0 0.776 1.660 0.632 0.000 0.000 -0.000 3/17472 750.0 0.766 1.638 0.623 0.000 0.000 -0.000 3/17472 760.0 0.756 1.616 0.615 0.000 0.000 -0.000 3/17472 770.0 0.746 1.595 0.607 0.000 0.000 -0.000 3/17472 780.0 0.736 1.574 0.599 0.000 0.000 -0.000 3/17472 790.0 0.727 1.554 0.592 0.000 0.000 -0.000 3/17472 800.0 0.718 1.535 0.584 0.000 0.000 -0.000 3/17472 810.0 0.709 1.516 0.577 0.000 0.000 -0.000 3/17472 820.0 0.700 1.497 0.570 0.000 0.000 -0.000 3/17472 830.0 0.692 1.479 0.563 0.000 0.000 -0.000 3/17472 840.0 0.683 1.461 0.556 0.000 0.000 -0.000 3/17472 850.0 0.675 1.444 0.550 0.000 0.000 -0.000 3/17472 860.0 0.667 1.427 0.543 0.000 0.000 -0.000 3/17472 870.0 0.659 1.411 0.537 0.000 0.000 -0.000 3/17472 880.0 0.652 1.395 0.531 0.000 0.000 -0.000 3/17472 890.0 0.645 1.379 0.525 0.000 0.000 -0.000 3/17472 900.0 0.637 1.363 0.519 0.000 0.000 -0.000 3/17472 910.0 0.630 1.348 0.513 0.000 0.000 -0.000 3/17472 920.0 0.623 1.334 0.507 0.000 0.000 -0.000 3/17472 930.0 0.617 1.319 0.502 0.000 0.000 -0.000 3/17472 940.0 0.610 1.305 0.497 0.000 0.000 -0.000 3/17472 950.0 0.604 1.291 0.491 0.000 0.000 -0.000 3/17472 960.0 0.597 1.278 0.486 0.000 0.000 -0.000 3/17472 970.0 0.591 1.265 0.481 0.000 0.000 -0.000 3/17472 980.0 0.585 1.252 0.476 0.000 0.000 -0.000 3/17472 990.0 0.579 1.239 0.471 0.000 0.000 -0.000 3/17472 1000.0 0.573 1.227 0.467 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 2026-01-09 04:17:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|