----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:36:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.084042119999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.504484589999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.132295539999999 Atomic positions (fractional): *1 S 0.33335647839480 0.91854017686538 0.05107407238105 32.065 *2 S 0.19960166560760 0.75000000000000 0.75076901003947 32.065 3 S 0.30039833439240 0.25000000000000 0.25076901003947 32.065 4 S 0.69960166560760 0.75000000000000 0.74923098996053 32.065 5 S 0.80039833439240 0.25000000000000 0.24923098996053 32.065 *6 S 0.00047717706532 0.75000000000000 0.07854338271866 32.065 7 S 0.49952282293468 0.25000000000000 0.57854338271866 32.065 8 S 0.50047717706532 0.75000000000000 0.42145661728134 32.065 9 S 0.99952282293468 0.25000000000000 0.92145661728134 32.065 10 S 0.66664352160520 0.41854017686538 0.94892592761895 32.065 11 S 0.83335647839480 0.58145982313462 0.44892592761895 32.065 12 S 0.16664352160520 0.08145982313462 0.55107407238105 32.065 13 S 0.66664352160520 0.08145982313462 0.94892592761895 32.065 14 S 0.33335647839480 0.58145982313462 0.05107407238105 32.065 15 S 0.16664352160520 0.41854017686538 0.55107407238105 32.065 16 S 0.83335647839480 0.91854017686538 0.44892592761895 32.065 *17 K 0.05177098398509 0.04487157015580 0.20694816084698 39.098 *18 K 0.13970481821116 0.75000000000000 0.41487069594111 39.098 19 K 0.36029518178884 0.25000000000000 0.91487069594111 39.098 20 K 0.63970481821116 0.75000000000000 0.08512930405889 39.098 21 K 0.86029518178884 0.25000000000000 0.58512930405889 39.098 22 K 0.94822901601490 0.54487157015580 0.79305183915302 39.098 23 K 0.55177098398510 0.45512842984420 0.29305183915302 39.098 24 K 0.44822901601491 0.95512842984420 0.70694816084698 39.098 25 K 0.55177098398510 0.04487157015580 0.29305183915302 39.098 26 K 0.05177098398509 0.45512842984420 0.20694816084698 39.098 27 K 0.44822901601491 0.54487157015580 0.70694816084698 39.098 28 K 0.94822901601490 0.95512842984420 0.79305183915302 39.098 *29 V 0.78159526528151 0.25000000000000 0.01499084136867 50.941 30 V 0.71840473471849 0.75000000000000 0.51499084136867 50.941 31 V 0.28159526528151 0.25000000000000 0.48500915863133 50.941 32 V 0.21840473471849 0.75000000000000 0.98500915863133 50.941 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.084042119999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.504484589999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.132295539999999 Atomic positions (fractional): *1 S 0.33335647839480 0.91854017686538 0.05107407238105 32.065 > 1 *2 S 0.19960166560760 0.75000000000000 0.75076901003947 32.065 > 2 3 S 0.30039833439240 0.25000000000000 0.25076901003947 32.065 > 3 4 S 0.69960166560760 0.75000000000000 0.74923098996053 32.065 > 4 5 S 0.80039833439240 0.25000000000000 0.24923098996053 32.065 > 5 *6 S 0.00047717706532 0.75000000000000 0.07854338271866 32.065 > 6 7 S 0.49952282293468 0.25000000000000 0.57854338271866 32.065 > 7 8 S 0.50047717706532 0.75000000000000 0.42145661728134 32.065 > 8 9 S 0.99952282293468 0.25000000000000 0.92145661728134 32.065 > 9 10 S 0.66664352160520 0.41854017686538 0.94892592761895 32.065 > 10 11 S 0.83335647839480 0.58145982313462 0.44892592761895 32.065 > 11 12 S 0.16664352160520 0.08145982313462 0.55107407238105 32.065 > 12 13 S 0.66664352160520 0.08145982313462 0.94892592761895 32.065 > 13 14 S 0.33335647839480 0.58145982313462 0.05107407238105 32.065 > 14 15 S 0.16664352160520 0.41854017686538 0.55107407238105 32.065 > 15 16 S 0.83335647839480 0.91854017686538 0.44892592761895 32.065 > 16 *17 K 0.05177098398509 0.04487157015580 0.20694816084698 39.098 > 17 *18 K 0.13970481821116 0.75000000000000 0.41487069594111 39.098 > 18 19 K 0.36029518178884 0.25000000000000 0.91487069594111 39.098 > 19 20 K 0.63970481821116 0.75000000000000 0.08512930405889 39.098 > 20 21 K 0.86029518178884 0.25000000000000 0.58512930405889 39.098 > 21 22 K 0.94822901601490 0.54487157015580 0.79305183915302 39.098 > 22 23 K 0.55177098398510 0.45512842984420 0.29305183915302 39.098 > 23 24 K 0.44822901601491 0.95512842984420 0.70694816084698 39.098 > 24 25 K 0.55177098398510 0.04487157015580 0.29305183915302 39.098 > 25 26 K 0.05177098398509 0.45512842984420 0.20694816084698 39.098 > 26 27 K 0.44822901601491 0.54487157015580 0.70694816084698 39.098 > 27 28 K 0.94822901601490 0.95512842984420 0.79305183915302 39.098 > 28 *29 V 0.78159526528151 0.25000000000000 0.01499084136867 50.941 > 29 30 V 0.71840473471849 0.75000000000000 0.51499084136867 50.941 > 30 31 V 0.28159526528151 0.25000000000000 0.48500915863133 50.941 > 31 32 V 0.21840473471849 0.75000000000000 0.98500915863133 50.941 > 32 -------------------------------- super cell -------------------------------- Lattice vectors: a 18.168084239999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.504484589999999 0.000000000000000 c 0.000000000000000 0.000000000000000 18.264591079999999 Atomic positions (fractional): *1 S 0.16667823919740 0.91854017686538 0.02553703619052 32.065 > 1 2 S 0.66667823919740 0.91854017686538 0.02553703619052 32.065 > 1 3 S 0.16667823919740 0.91854017686538 0.52553703619052 32.065 > 1 4 S 0.66667823919740 0.91854017686538 0.52553703619052 32.065 > 1 *5 S 0.09980083280380 0.75000000000000 0.37538450501974 32.065 > 2 6 S 0.59980083280380 0.75000000000000 0.37538450501974 32.065 > 2 7 S 0.09980083280380 0.75000000000000 0.87538450501974 32.065 > 2 8 S 0.59980083280380 0.75000000000000 0.87538450501974 32.065 > 2 9 S 0.15019916719620 0.25000000000000 0.12538450501974 32.065 > 3 10 S 0.65019916719620 0.25000000000000 0.12538450501974 32.065 > 3 11 S 0.15019916719620 0.25000000000000 0.62538450501974 32.065 > 3 12 S 0.65019916719620 0.25000000000000 0.62538450501974 32.065 > 3 13 S 0.34980083280380 0.75000000000000 0.37461549498026 32.065 > 4 14 S 0.84980083280380 0.75000000000000 0.37461549498026 32.065 > 4 15 S 0.34980083280380 0.75000000000000 0.87461549498026 32.065 > 4 16 S 0.84980083280380 0.75000000000000 0.87461549498026 32.065 > 4 17 S 0.40019916719620 0.25000000000000 0.12461549498026 32.065 > 5 18 S 0.90019916719620 0.25000000000000 0.12461549498026 32.065 > 5 19 S 0.40019916719620 0.25000000000000 0.62461549498026 32.065 > 5 20 S 0.90019916719620 0.25000000000000 0.62461549498026 32.065 > 5 *21 S 0.00023858853266 0.75000000000000 0.03927169135933 32.065 > 6 22 S 0.50023858853266 0.75000000000000 0.03927169135933 32.065 > 6 23 S 0.00023858853266 0.75000000000000 0.53927169135933 32.065 > 6 24 S 0.50023858853266 0.75000000000000 0.53927169135933 32.065 > 6 25 S 0.24976141146734 0.25000000000000 0.28927169135933 32.065 > 7 26 S 0.74976141146734 0.25000000000000 0.28927169135933 32.065 > 7 27 S 0.24976141146734 0.25000000000000 0.78927169135933 32.065 > 7 28 S 0.74976141146734 0.25000000000000 0.78927169135933 32.065 > 7 29 S 0.25023858853266 0.75000000000000 0.21072830864067 32.065 > 8 30 S 0.75023858853266 0.75000000000000 0.21072830864067 32.065 > 8 31 S 0.25023858853266 0.75000000000000 0.71072830864067 32.065 > 8 32 S 0.75023858853266 0.75000000000000 0.71072830864067 32.065 > 8 33 S 0.49976141146734 0.25000000000000 0.46072830864067 32.065 > 9 34 S 0.99976141146734 0.25000000000000 0.46072830864067 32.065 > 9 35 S 0.49976141146734 0.25000000000000 0.96072830864067 32.065 > 9 36 S 0.99976141146734 0.25000000000000 0.96072830864067 32.065 > 9 37 S 0.33332176080260 0.41854017686538 0.47446296380948 32.065 > 10 38 S 0.83332176080260 0.41854017686538 0.47446296380948 32.065 > 10 39 S 0.33332176080260 0.41854017686538 0.97446296380948 32.065 > 10 40 S 0.83332176080260 0.41854017686538 0.97446296380948 32.065 > 10 41 S 0.41667823919740 0.58145982313462 0.22446296380948 32.065 > 11 42 S 0.91667823919740 0.58145982313462 0.22446296380948 32.065 > 11 43 S 0.41667823919740 0.58145982313462 0.72446296380948 32.065 > 11 44 S 0.91667823919740 0.58145982313462 0.72446296380948 32.065 > 11 45 S 0.08332176080260 0.08145982313462 0.27553703619052 32.065 > 12 46 S 0.58332176080260 0.08145982313462 0.27553703619052 32.065 > 12 47 S 0.08332176080260 0.08145982313462 0.77553703619052 32.065 > 12 48 S 0.58332176080260 0.08145982313462 0.77553703619052 32.065 > 12 49 S 0.33332176080260 0.08145982313462 0.47446296380948 32.065 > 13 50 S 0.83332176080260 0.08145982313462 0.47446296380948 32.065 > 13 51 S 0.33332176080260 0.08145982313462 0.97446296380948 32.065 > 13 52 S 0.83332176080260 0.08145982313462 0.97446296380948 32.065 > 13 53 S 0.16667823919740 0.58145982313462 0.02553703619052 32.065 > 14 54 S 0.66667823919740 0.58145982313462 0.02553703619052 32.065 > 14 55 S 0.16667823919740 0.58145982313462 0.52553703619052 32.065 > 14 56 S 0.66667823919740 0.58145982313462 0.52553703619052 32.065 > 14 57 S 0.08332176080260 0.41854017686538 0.27553703619052 32.065 > 15 58 S 0.58332176080260 0.41854017686538 0.27553703619052 32.065 > 15 59 S 0.08332176080260 0.41854017686538 0.77553703619052 32.065 > 15 60 S 0.58332176080260 0.41854017686538 0.77553703619052 32.065 > 15 61 S 0.41667823919740 0.91854017686538 0.22446296380948 32.065 > 16 62 S 0.91667823919740 0.91854017686538 0.22446296380948 32.065 > 16 63 S 0.41667823919740 0.91854017686538 0.72446296380948 32.065 > 16 64 S 0.91667823919740 0.91854017686538 0.72446296380948 32.065 > 16 *65 K 0.02588549199255 0.04487157015580 0.10347408042349 39.098 > 17 66 K 0.52588549199255 0.04487157015580 0.10347408042349 39.098 > 17 67 K 0.02588549199255 0.04487157015580 0.60347408042349 39.098 > 17 68 K 0.52588549199255 0.04487157015580 0.60347408042349 39.098 > 17 *69 K 0.06985240910558 0.75000000000000 0.20743534797055 39.098 > 18 70 K 0.56985240910558 0.75000000000000 0.20743534797055 39.098 > 18 71 K 0.06985240910558 0.75000000000000 0.70743534797055 39.098 > 18 72 K 0.56985240910558 0.75000000000000 0.70743534797055 39.098 > 18 73 K 0.18014759089442 0.25000000000000 0.45743534797055 39.098 > 19 74 K 0.68014759089442 0.25000000000000 0.45743534797055 39.098 > 19 75 K 0.18014759089442 0.25000000000000 0.95743534797055 39.098 > 19 76 K 0.68014759089442 0.25000000000000 0.95743534797055 39.098 > 19 77 K 0.31985240910558 0.75000000000000 0.04256465202945 39.098 > 20 78 K 0.81985240910558 0.75000000000000 0.04256465202945 39.098 > 20 79 K 0.31985240910558 0.75000000000000 0.54256465202945 39.098 > 20 80 K 0.81985240910558 0.75000000000000 0.54256465202945 39.098 > 20 81 K 0.43014759089442 0.25000000000000 0.29256465202945 39.098 > 21 82 K 0.93014759089442 0.25000000000000 0.29256465202945 39.098 > 21 83 K 0.43014759089442 0.25000000000000 0.79256465202945 39.098 > 21 84 K 0.93014759089442 0.25000000000000 0.79256465202945 39.098 > 21 85 K 0.47411450800745 0.54487157015580 0.39652591957651 39.098 > 22 86 K 0.97411450800745 0.54487157015580 0.39652591957651 39.098 > 22 87 K 0.47411450800745 0.54487157015580 0.89652591957651 39.098 > 22 88 K 0.97411450800745 0.54487157015580 0.89652591957651 39.098 > 22 89 K 0.27588549199255 0.45512842984420 0.14652591957651 39.098 > 23 90 K 0.77588549199255 0.45512842984420 0.14652591957651 39.098 > 23 91 K 0.27588549199255 0.45512842984420 0.64652591957651 39.098 > 23 92 K 0.77588549199255 0.45512842984420 0.64652591957651 39.098 > 23 93 K 0.22411450800745 0.95512842984420 0.35347408042349 39.098 > 24 94 K 0.72411450800745 0.95512842984420 0.35347408042349 39.098 > 24 95 K 0.22411450800745 0.95512842984420 0.85347408042349 39.098 > 24 96 K 0.72411450800745 0.95512842984420 0.85347408042349 39.098 > 24 97 K 0.27588549199255 0.04487157015580 0.14652591957651 39.098 > 25 98 K 0.77588549199255 0.04487157015580 0.14652591957651 39.098 > 25 99 K 0.27588549199255 0.04487157015580 0.64652591957651 39.098 > 25 100 K 0.77588549199255 0.04487157015580 0.64652591957651 39.098 > 25 101 K 0.02588549199255 0.45512842984420 0.10347408042349 39.098 > 26 102 K 0.52588549199255 0.45512842984420 0.10347408042349 39.098 > 26 103 K 0.02588549199255 0.45512842984420 0.60347408042349 39.098 > 26 104 K 0.52588549199255 0.45512842984420 0.60347408042349 39.098 > 26 105 K 0.22411450800745 0.54487157015580 0.35347408042349 39.098 > 27 106 K 0.72411450800745 0.54487157015580 0.35347408042349 39.098 > 27 107 K 0.22411450800745 0.54487157015580 0.85347408042349 39.098 > 27 108 K 0.72411450800745 0.54487157015580 0.85347408042349 39.098 > 27 109 K 0.47411450800745 0.95512842984420 0.39652591957651 39.098 > 28 110 K 0.97411450800745 0.95512842984420 0.39652591957651 39.098 > 28 111 K 0.47411450800745 0.95512842984420 0.89652591957651 39.098 > 28 112 K 0.97411450800745 0.95512842984420 0.89652591957651 39.098 > 28 *113 V 0.39079763264075 0.25000000000000 0.00749542068433 50.941 > 29 114 V 0.89079763264075 0.25000000000000 0.00749542068433 50.941 > 29 115 V 0.39079763264075 0.25000000000000 0.50749542068433 50.941 > 29 116 V 0.89079763264075 0.25000000000000 0.50749542068433 50.941 > 29 117 V 0.35920236735925 0.75000000000000 0.25749542068433 50.941 > 30 118 V 0.85920236735925 0.75000000000000 0.25749542068433 50.941 > 30 119 V 0.35920236735925 0.75000000000000 0.75749542068433 50.941 > 30 120 V 0.85920236735925 0.75000000000000 0.75749542068433 50.941 > 30 121 V 0.14079763264075 0.25000000000000 0.24250457931567 50.941 > 31 122 V 0.64079763264075 0.25000000000000 0.24250457931567 50.941 > 31 123 V 0.14079763264075 0.25000000000000 0.74250457931567 50.941 > 31 124 V 0.64079763264075 0.25000000000000 0.74250457931567 50.941 > 31 125 V 0.10920236735925 0.75000000000000 0.49250457931567 50.941 > 32 126 V 0.60920236735925 0.75000000000000 0.49250457931567 50.941 > 32 127 V 0.10920236735925 0.75000000000000 0.99250457931567 50.941 > 32 128 V 0.60920236735925 0.75000000000000 0.99250457931567 50.941 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.2640719 0.0000000 0.0000000 0.0000000 4.4456664 0.0000000 0.0000000 0.0000000 4.1776529 -------------------------- Born effective charges -------------------------- 1 S -1.2422933 -0.7322051 -0.3048093 -1.0518973 -2.3525580 -0.5928937 -0.3272301 -0.7013104 -0.8734275 2 S -0.7623115 0.0000000 -0.1380184 0.0000000 -0.7162548 0.0000000 -0.1361480 0.0000000 -2.9838835 3 S -0.7623115 0.0000000 0.1380184 0.0000000 -0.7162548 0.0000000 0.1361480 0.0000000 -2.9838835 4 S -0.7623115 0.0000000 0.1380184 0.0000000 -0.7162548 0.0000000 0.1361480 0.0000000 -2.9838835 5 S -0.7623115 0.0000000 -0.1380184 0.0000000 -0.7162548 0.0000000 -0.1361480 0.0000000 -2.9838835 6 S -2.5846675 0.0000000 0.7923362 0.0000000 -0.7292923 0.0000000 0.4985498 0.0000000 -1.0461583 7 S -2.5846675 0.0000000 -0.7923362 0.0000000 -0.7292923 0.0000000 -0.4985498 0.0000000 -1.0461583 8 S -2.5846675 0.0000000 -0.7923362 0.0000000 -0.7292923 0.0000000 -0.4985498 0.0000000 -1.0461583 9 S -2.5846675 0.0000000 0.7923362 0.0000000 -0.7292923 0.0000000 0.4985498 0.0000000 -1.0461583 10 S -1.2422933 0.7322051 -0.3048093 1.0518973 -2.3525580 0.5928937 -0.3272301 0.7013104 -0.8734275 11 S -1.2422933 0.7322051 0.3048093 1.0518973 -2.3525580 -0.5928937 0.3272301 -0.7013104 -0.8734275 12 S -1.2422933 -0.7322051 0.3048093 -1.0518973 -2.3525580 0.5928937 0.3272301 0.7013104 -0.8734275 13 S -1.2422933 -0.7322051 -0.3048093 -1.0518973 -2.3525580 -0.5928937 -0.3272301 -0.7013104 -0.8734275 14 S -1.2422933 0.7322051 -0.3048093 1.0518973 -2.3525580 0.5928937 -0.3272301 0.7013104 -0.8734275 15 S -1.2422933 0.7322051 0.3048093 1.0518973 -2.3525580 -0.5928937 0.3272301 -0.7013104 -0.8734275 16 S -1.2422933 -0.7322051 0.3048093 -1.0518973 -2.3525580 0.5928937 0.3272301 0.7013104 -0.8734275 17 K 1.1013845 -0.3131507 0.0774413 -0.0543785 1.2761754 0.0686283 0.1920210 0.1016823 1.0444216 18 K 1.5171945 0.0000000 -0.0305169 0.0000000 1.1252787 0.0000000 0.0840078 0.0000000 1.5519338 19 K 1.5171945 0.0000000 0.0305169 0.0000000 1.1252787 0.0000000 -0.0840078 0.0000000 1.5519338 20 K 1.5171945 0.0000000 0.0305169 0.0000000 1.1252787 0.0000000 -0.0840078 0.0000000 1.5519338 21 K 1.5171945 0.0000000 -0.0305169 0.0000000 1.1252787 0.0000000 0.0840078 0.0000000 1.5519338 22 K 1.1013845 0.3131507 0.0774413 0.0543785 1.2761754 -0.0686283 0.1920210 -0.1016823 1.0444216 23 K 1.1013845 0.3131507 -0.0774413 0.0543785 1.2761754 0.0686283 -0.1920210 0.1016823 1.0444216 24 K 1.1013845 -0.3131507 -0.0774413 -0.0543785 1.2761754 -0.0686283 -0.1920210 -0.1016823 1.0444216 25 K 1.1013845 -0.3131507 -0.0774413 -0.0543785 1.2761754 -0.0686283 -0.1920210 -0.1016823 1.0444216 26 K 1.1013845 0.3131507 0.0774413 0.0543785 1.2761754 -0.0686283 0.1920210 -0.1016823 1.0444216 27 K 1.1013845 0.3131507 -0.0774413 0.0543785 1.2761754 0.0686283 -0.1920210 0.1016823 1.0444216 28 K 1.1013845 -0.3131507 0.0774413 -0.0543785 1.2761754 0.0686283 0.1920210 0.1016823 1.0444216 29 V 2.1116020 0.0000000 -0.1135711 0.0000000 2.4730334 0.0000000 0.1915960 0.0000000 2.1361198 30 V 2.1116020 0.0000000 0.1135711 0.0000000 2.4730334 0.0000000 -0.1915960 0.0000000 2.1361198 31 V 2.1116020 0.0000000 0.1135711 0.0000000 2.4730334 0.0000000 -0.1915960 0.0000000 2.1361198 32 V 2.1116020 0.0000000 -0.1135711 0.0000000 2.4730334 0.0000000 0.1915960 0.0000000 2.1361198 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 384/384 Permutation basis: 18816/18816 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2464 Number of blocks in projector: 2464 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 640 Use submatrix version of eigh solver. (1) Block: 500 / 640 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 640 / 640 (1) 132 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 352 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 352 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 352 Use standard eigh solver. Tree of FC basis block matrices: - (2464, 2426), data: False |-- (352, 346), data: True |-- (352, 346), data: True |-- (352, 346), data: True |-- (384, 380), data: True |-- (384, 380), data: True |-- (640, 628), data: False |-- (640, 8), data: (640, 20) @ (20, 8) |-- (140, 132), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 480 - Time: 0.818 Solver_block: 200 / 480 - Time: 0.755 Solver_block: 300 / 480 - Time: 0.753 Solver_block: 400 / 480 - Time: 0.760 Solver_block: 480 / 480 - Time: 0.627 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.810 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 384/384 Permutation basis: 18816/18816 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2464 Number of blocks in projector: 2464 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 640 Use submatrix version of eigh solver. (1) Block: 500 / 640 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 640 / 640 (1) 132 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 352 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 352 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 352 Use standard eigh solver. Tree of FC basis block matrices: - (2464, 2426), data: False |-- (352, 346), data: True |-- (352, 346), data: True |-- (352, 346), data: True |-- (384, 380), data: True |-- (384, 380), data: True |-- (640, 628), data: False |-- (640, 8), data: (640, 20) @ (20, 8) |-- (140, 132), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 19:37:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:37:02]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.084042119999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.504484589999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.132295539999999 Atomic positions (fractional): 1 S 0.33335647839480 0.91854017686538 0.05107407238105 32.065 2 S 0.19960166560760 0.75000000000000 0.75076901003947 32.065 3 S 0.30039833439240 0.25000000000000 0.25076901003947 32.065 4 S 0.69960166560760 0.75000000000000 0.74923098996053 32.065 5 S 0.80039833439240 0.25000000000000 0.24923098996053 32.065 6 S 0.00047717706532 0.75000000000000 0.07854338271866 32.065 7 S 0.49952282293468 0.25000000000000 0.57854338271866 32.065 8 S 0.50047717706532 0.75000000000000 0.42145661728134 32.065 9 S 0.99952282293468 0.25000000000000 0.92145661728134 32.065 10 S 0.66664352160520 0.41854017686538 0.94892592761895 32.065 11 S 0.83335647839480 0.58145982313462 0.44892592761895 32.065 12 S 0.16664352160520 0.08145982313462 0.55107407238105 32.065 13 S 0.66664352160520 0.08145982313462 0.94892592761895 32.065 14 S 0.33335647839480 0.58145982313462 0.05107407238105 32.065 15 S 0.16664352160520 0.41854017686538 0.55107407238105 32.065 16 S 0.83335647839480 0.91854017686538 0.44892592761895 32.065 17 K 0.05177098398509 0.04487157015580 0.20694816084698 39.098 18 K 0.13970481821116 0.75000000000000 0.41487069594111 39.098 19 K 0.36029518178884 0.25000000000000 0.91487069594111 39.098 20 K 0.63970481821116 0.75000000000000 0.08512930405889 39.098 21 K 0.86029518178884 0.25000000000000 0.58512930405889 39.098 22 K 0.94822901601490 0.54487157015580 0.79305183915302 39.098 23 K 0.55177098398510 0.45512842984420 0.29305183915302 39.098 24 K 0.44822901601491 0.95512842984420 0.70694816084698 39.098 25 K 0.55177098398510 0.04487157015580 0.29305183915302 39.098 26 K 0.05177098398509 0.45512842984420 0.20694816084698 39.098 27 K 0.44822901601491 0.54487157015580 0.70694816084698 39.098 28 K 0.94822901601490 0.95512842984420 0.79305183915302 39.098 29 V 0.78159526528151 0.25000000000000 0.01499084136867 50.941 30 V 0.71840473471849 0.75000000000000 0.51499084136867 50.941 31 V 0.28159526528151 0.25000000000000 0.48500915863133 50.941 32 V 0.21840473471849 0.75000000000000 0.98500915863133 50.941 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.168084239999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.504484589999999 0.000000000000000 c 0.000000000000000 0.000000000000000 18.264591079999999 Atomic positions (fractional): 1 S 0.16667823919740 0.91854017686538 0.02553703619052 32.065 > 1 2 S 0.66667823919740 0.91854017686538 0.02553703619052 32.065 > 1 3 S 0.16667823919740 0.91854017686538 0.52553703619052 32.065 > 1 4 S 0.66667823919740 0.91854017686538 0.52553703619052 32.065 > 1 5 S 0.09980083280380 0.75000000000000 0.37538450501974 32.065 > 5 6 S 0.59980083280380 0.75000000000000 0.37538450501974 32.065 > 5 7 S 0.09980083280380 0.75000000000000 0.87538450501974 32.065 > 5 8 S 0.59980083280380 0.75000000000000 0.87538450501974 32.065 > 5 9 S 0.15019916719620 0.25000000000000 0.12538450501974 32.065 > 9 10 S 0.65019916719620 0.25000000000000 0.12538450501974 32.065 > 9 11 S 0.15019916719620 0.25000000000000 0.62538450501974 32.065 > 9 12 S 0.65019916719620 0.25000000000000 0.62538450501974 32.065 > 9 13 S 0.34980083280380 0.75000000000000 0.37461549498026 32.065 > 13 14 S 0.84980083280380 0.75000000000000 0.37461549498026 32.065 > 13 15 S 0.34980083280380 0.75000000000000 0.87461549498026 32.065 > 13 16 S 0.84980083280380 0.75000000000000 0.87461549498026 32.065 > 13 17 S 0.40019916719620 0.25000000000000 0.12461549498026 32.065 > 17 18 S 0.90019916719620 0.25000000000000 0.12461549498026 32.065 > 17 19 S 0.40019916719620 0.25000000000000 0.62461549498026 32.065 > 17 20 S 0.90019916719620 0.25000000000000 0.62461549498026 32.065 > 17 21 S 0.00023858853266 0.75000000000000 0.03927169135933 32.065 > 21 22 S 0.50023858853266 0.75000000000000 0.03927169135933 32.065 > 21 23 S 0.00023858853266 0.75000000000000 0.53927169135933 32.065 > 21 24 S 0.50023858853266 0.75000000000000 0.53927169135933 32.065 > 21 25 S 0.24976141146734 0.25000000000000 0.28927169135933 32.065 > 25 26 S 0.74976141146734 0.25000000000000 0.28927169135933 32.065 > 25 27 S 0.24976141146734 0.25000000000000 0.78927169135933 32.065 > 25 28 S 0.74976141146734 0.25000000000000 0.78927169135933 32.065 > 25 29 S 0.25023858853266 0.75000000000000 0.21072830864067 32.065 > 29 30 S 0.75023858853266 0.75000000000000 0.21072830864067 32.065 > 29 31 S 0.25023858853266 0.75000000000000 0.71072830864067 32.065 > 29 32 S 0.75023858853266 0.75000000000000 0.71072830864067 32.065 > 29 33 S 0.49976141146734 0.25000000000000 0.46072830864067 32.065 > 33 34 S 0.99976141146734 0.25000000000000 0.46072830864067 32.065 > 33 35 S 0.49976141146734 0.25000000000000 0.96072830864067 32.065 > 33 36 S 0.99976141146734 0.25000000000000 0.96072830864067 32.065 > 33 37 S 0.33332176080260 0.41854017686538 0.47446296380948 32.065 > 37 38 S 0.83332176080260 0.41854017686538 0.47446296380948 32.065 > 37 39 S 0.33332176080260 0.41854017686538 0.97446296380948 32.065 > 37 40 S 0.83332176080260 0.41854017686538 0.97446296380948 32.065 > 37 41 S 0.41667823919740 0.58145982313462 0.22446296380948 32.065 > 41 42 S 0.91667823919740 0.58145982313462 0.22446296380948 32.065 > 41 43 S 0.41667823919740 0.58145982313462 0.72446296380948 32.065 > 41 44 S 0.91667823919740 0.58145982313462 0.72446296380948 32.065 > 41 45 S 0.08332176080260 0.08145982313462 0.27553703619052 32.065 > 45 46 S 0.58332176080260 0.08145982313462 0.27553703619052 32.065 > 45 47 S 0.08332176080260 0.08145982313462 0.77553703619052 32.065 > 45 48 S 0.58332176080260 0.08145982313462 0.77553703619052 32.065 > 45 49 S 0.33332176080260 0.08145982313462 0.47446296380948 32.065 > 49 50 S 0.83332176080260 0.08145982313462 0.47446296380948 32.065 > 49 51 S 0.33332176080260 0.08145982313462 0.97446296380948 32.065 > 49 52 S 0.83332176080260 0.08145982313462 0.97446296380948 32.065 > 49 53 S 0.16667823919740 0.58145982313462 0.02553703619052 32.065 > 53 54 S 0.66667823919740 0.58145982313462 0.02553703619052 32.065 > 53 55 S 0.16667823919740 0.58145982313462 0.52553703619052 32.065 > 53 56 S 0.66667823919740 0.58145982313462 0.52553703619052 32.065 > 53 57 S 0.08332176080260 0.41854017686538 0.27553703619052 32.065 > 57 58 S 0.58332176080260 0.41854017686538 0.27553703619052 32.065 > 57 59 S 0.08332176080260 0.41854017686538 0.77553703619052 32.065 > 57 60 S 0.58332176080260 0.41854017686538 0.77553703619052 32.065 > 57 61 S 0.41667823919740 0.91854017686538 0.22446296380948 32.065 > 61 62 S 0.91667823919740 0.91854017686538 0.22446296380948 32.065 > 61 63 S 0.41667823919740 0.91854017686538 0.72446296380948 32.065 > 61 64 S 0.91667823919740 0.91854017686538 0.72446296380948 32.065 > 61 65 K 0.02588549199255 0.04487157015580 0.10347408042349 39.098 > 65 66 K 0.52588549199255 0.04487157015580 0.10347408042349 39.098 > 65 67 K 0.02588549199255 0.04487157015580 0.60347408042349 39.098 > 65 68 K 0.52588549199255 0.04487157015580 0.60347408042349 39.098 > 65 69 K 0.06985240910558 0.75000000000000 0.20743534797055 39.098 > 69 70 K 0.56985240910558 0.75000000000000 0.20743534797055 39.098 > 69 71 K 0.06985240910558 0.75000000000000 0.70743534797055 39.098 > 69 72 K 0.56985240910558 0.75000000000000 0.70743534797055 39.098 > 69 73 K 0.18014759089442 0.25000000000000 0.45743534797055 39.098 > 73 74 K 0.68014759089442 0.25000000000000 0.45743534797055 39.098 > 73 75 K 0.18014759089442 0.25000000000000 0.95743534797055 39.098 > 73 76 K 0.68014759089442 0.25000000000000 0.95743534797055 39.098 > 73 77 K 0.31985240910558 0.75000000000000 0.04256465202945 39.098 > 77 78 K 0.81985240910558 0.75000000000000 0.04256465202945 39.098 > 77 79 K 0.31985240910558 0.75000000000000 0.54256465202945 39.098 > 77 80 K 0.81985240910558 0.75000000000000 0.54256465202945 39.098 > 77 81 K 0.43014759089442 0.25000000000000 0.29256465202945 39.098 > 81 82 K 0.93014759089442 0.25000000000000 0.29256465202945 39.098 > 81 83 K 0.43014759089442 0.25000000000000 0.79256465202945 39.098 > 81 84 K 0.93014759089442 0.25000000000000 0.79256465202945 39.098 > 81 85 K 0.47411450800745 0.54487157015580 0.39652591957651 39.098 > 85 86 K 0.97411450800745 0.54487157015580 0.39652591957651 39.098 > 85 87 K 0.47411450800745 0.54487157015580 0.89652591957651 39.098 > 85 88 K 0.97411450800745 0.54487157015580 0.89652591957651 39.098 > 85 89 K 0.27588549199255 0.45512842984420 0.14652591957651 39.098 > 89 90 K 0.77588549199255 0.45512842984420 0.14652591957651 39.098 > 89 91 K 0.27588549199255 0.45512842984420 0.64652591957651 39.098 > 89 92 K 0.77588549199255 0.45512842984420 0.64652591957651 39.098 > 89 93 K 0.22411450800745 0.95512842984420 0.35347408042349 39.098 > 93 94 K 0.72411450800745 0.95512842984420 0.35347408042349 39.098 > 93 95 K 0.22411450800745 0.95512842984420 0.85347408042349 39.098 > 93 96 K 0.72411450800745 0.95512842984420 0.85347408042349 39.098 > 93 97 K 0.27588549199255 0.04487157015580 0.14652591957651 39.098 > 97 98 K 0.77588549199255 0.04487157015580 0.14652591957651 39.098 > 97 99 K 0.27588549199255 0.04487157015580 0.64652591957651 39.098 > 97 100 K 0.77588549199255 0.04487157015580 0.64652591957651 39.098 > 97 101 K 0.02588549199255 0.45512842984420 0.10347408042349 39.098 > 101 102 K 0.52588549199255 0.45512842984420 0.10347408042349 39.098 > 101 103 K 0.02588549199255 0.45512842984420 0.60347408042349 39.098 > 101 104 K 0.52588549199255 0.45512842984420 0.60347408042349 39.098 > 101 105 K 0.22411450800745 0.54487157015580 0.35347408042349 39.098 > 105 106 K 0.72411450800745 0.54487157015580 0.35347408042349 39.098 > 105 107 K 0.22411450800745 0.54487157015580 0.85347408042349 39.098 > 105 108 K 0.72411450800745 0.54487157015580 0.85347408042349 39.098 > 105 109 K 0.47411450800745 0.95512842984420 0.39652591957651 39.098 > 109 110 K 0.97411450800745 0.95512842984420 0.39652591957651 39.098 > 109 111 K 0.47411450800745 0.95512842984420 0.89652591957651 39.098 > 109 112 K 0.97411450800745 0.95512842984420 0.89652591957651 39.098 > 109 113 V 0.39079763264075 0.25000000000000 0.00749542068433 50.941 > 113 114 V 0.89079763264075 0.25000000000000 0.00749542068433 50.941 > 113 115 V 0.39079763264075 0.25000000000000 0.50749542068433 50.941 > 113 116 V 0.89079763264075 0.25000000000000 0.50749542068433 50.941 > 113 117 V 0.35920236735925 0.75000000000000 0.25749542068433 50.941 > 117 118 V 0.85920236735925 0.75000000000000 0.25749542068433 50.941 > 117 119 V 0.35920236735925 0.75000000000000 0.75749542068433 50.941 > 117 120 V 0.85920236735925 0.75000000000000 0.75749542068433 50.941 > 117 121 V 0.14079763264075 0.25000000000000 0.24250457931567 50.941 > 121 122 V 0.64079763264075 0.25000000000000 0.24250457931567 50.941 > 121 123 V 0.14079763264075 0.25000000000000 0.74250457931567 50.941 > 121 124 V 0.64079763264075 0.25000000000000 0.74250457931567 50.941 > 121 125 V 0.10920236735925 0.75000000000000 0.49250457931567 50.941 > 125 126 V 0.60920236735925 0.75000000000000 0.49250457931567 50.941 > 125 127 V 0.10920236735925 0.75000000000000 0.99250457931567 50.941 > 125 128 V 0.60920236735925 0.75000000000000 0.99250457931567 50.941 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.2640719 0.0000000 0.0000000 0.0000000 4.4456664 0.0000000 0.0000000 0.0000000 4.1776529 -------------------------- Born effective charges -------------------------- 1 S -1.2422933 -0.7322051 -0.3048093 -1.0518973 -2.3525580 -0.5928937 -0.3272301 -0.7013104 -0.8734275 2 S -0.7623115 0.0000000 -0.1380184 0.0000000 -0.7162548 0.0000000 -0.1361480 0.0000000 -2.9838835 3 S -0.7623115 0.0000000 0.1380184 0.0000000 -0.7162548 0.0000000 0.1361480 0.0000000 -2.9838835 4 S -0.7623115 0.0000000 0.1380184 0.0000000 -0.7162548 0.0000000 0.1361480 0.0000000 -2.9838835 5 S -0.7623115 0.0000000 -0.1380184 0.0000000 -0.7162548 0.0000000 -0.1361480 0.0000000 -2.9838835 6 S -2.5846675 0.0000000 0.7923362 0.0000000 -0.7292923 0.0000000 0.4985498 0.0000000 -1.0461583 7 S -2.5846675 0.0000000 -0.7923362 0.0000000 -0.7292923 0.0000000 -0.4985498 0.0000000 -1.0461583 8 S -2.5846675 0.0000000 -0.7923362 0.0000000 -0.7292923 0.0000000 -0.4985498 0.0000000 -1.0461583 9 S -2.5846675 0.0000000 0.7923362 0.0000000 -0.7292923 0.0000000 0.4985498 0.0000000 -1.0461583 10 S -1.2422933 0.7322051 -0.3048093 1.0518973 -2.3525580 0.5928937 -0.3272301 0.7013104 -0.8734275 11 S -1.2422933 0.7322051 0.3048093 1.0518973 -2.3525580 -0.5928937 0.3272301 -0.7013104 -0.8734275 12 S -1.2422933 -0.7322051 0.3048093 -1.0518973 -2.3525580 0.5928937 0.3272301 0.7013104 -0.8734275 13 S -1.2422933 -0.7322051 -0.3048093 -1.0518973 -2.3525580 -0.5928937 -0.3272301 -0.7013104 -0.8734275 14 S -1.2422933 0.7322051 -0.3048093 1.0518973 -2.3525580 0.5928937 -0.3272301 0.7013104 -0.8734275 15 S -1.2422933 0.7322051 0.3048093 1.0518973 -2.3525580 -0.5928937 0.3272301 -0.7013104 -0.8734275 16 S -1.2422933 -0.7322051 0.3048093 -1.0518973 -2.3525580 0.5928937 0.3272301 0.7013104 -0.8734275 17 K 1.1013845 -0.3131507 0.0774413 -0.0543785 1.2761754 0.0686283 0.1920210 0.1016823 1.0444216 18 K 1.5171945 0.0000000 -0.0305169 0.0000000 1.1252787 0.0000000 0.0840078 0.0000000 1.5519338 19 K 1.5171945 0.0000000 0.0305169 0.0000000 1.1252787 0.0000000 -0.0840078 0.0000000 1.5519338 20 K 1.5171945 0.0000000 0.0305169 0.0000000 1.1252787 0.0000000 -0.0840078 0.0000000 1.5519338 21 K 1.5171945 0.0000000 -0.0305169 0.0000000 1.1252787 0.0000000 0.0840078 0.0000000 1.5519338 22 K 1.1013845 0.3131507 0.0774413 0.0543785 1.2761754 -0.0686283 0.1920210 -0.1016823 1.0444216 23 K 1.1013845 0.3131507 -0.0774413 0.0543785 1.2761754 0.0686283 -0.1920210 0.1016823 1.0444216 24 K 1.1013845 -0.3131507 -0.0774413 -0.0543785 1.2761754 -0.0686283 -0.1920210 -0.1016823 1.0444216 25 K 1.1013845 -0.3131507 -0.0774413 -0.0543785 1.2761754 -0.0686283 -0.1920210 -0.1016823 1.0444216 26 K 1.1013845 0.3131507 0.0774413 0.0543785 1.2761754 -0.0686283 0.1920210 -0.1016823 1.0444216 27 K 1.1013845 0.3131507 -0.0774413 0.0543785 1.2761754 0.0686283 -0.1920210 0.1016823 1.0444216 28 K 1.1013845 -0.3131507 0.0774413 -0.0543785 1.2761754 0.0686283 0.1920210 0.1016823 1.0444216 29 V 2.1116020 0.0000000 -0.1135711 0.0000000 2.4730334 0.0000000 0.1915960 0.0000000 2.1361198 30 V 2.1116020 0.0000000 0.1135711 0.0000000 2.4730334 0.0000000 -0.1915960 0.0000000 2.1361198 31 V 2.1116020 0.0000000 0.1135711 0.0000000 2.4730334 0.0000000 -0.1915960 0.0000000 2.1361198 32 V 2.1116020 0.0000000 -0.1135711 0.0000000 2.4730334 0.0000000 0.1915960 0.0000000 2.1361198 ---------------------------------------------------------------------------- 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[ 5, 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[ 21, 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[ 69, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 113, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (zzz) 0.00000001 (zzz) 0.00000001 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xz) -0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:37:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:37:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.084042119999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.504484589999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.132295539999999 Atomic positions (fractional): 1 S 0.33335647839480 0.91854017686538 0.05107407238105 32.065 2 S 0.19960166560760 0.75000000000000 0.75076901003947 32.065 3 S 0.30039833439240 0.25000000000000 0.25076901003947 32.065 4 S 0.69960166560760 0.75000000000000 0.74923098996053 32.065 5 S 0.80039833439240 0.25000000000000 0.24923098996053 32.065 6 S 0.00047717706532 0.75000000000000 0.07854338271866 32.065 7 S 0.49952282293468 0.25000000000000 0.57854338271866 32.065 8 S 0.50047717706532 0.75000000000000 0.42145661728134 32.065 9 S 0.99952282293468 0.25000000000000 0.92145661728134 32.065 10 S 0.66664352160520 0.41854017686538 0.94892592761895 32.065 11 S 0.83335647839480 0.58145982313462 0.44892592761895 32.065 12 S 0.16664352160520 0.08145982313462 0.55107407238105 32.065 13 S 0.66664352160520 0.08145982313462 0.94892592761895 32.065 14 S 0.33335647839480 0.58145982313462 0.05107407238105 32.065 15 S 0.16664352160520 0.41854017686538 0.55107407238105 32.065 16 S 0.83335647839480 0.91854017686538 0.44892592761895 32.065 17 K 0.05177098398509 0.04487157015580 0.20694816084698 39.098 18 K 0.13970481821116 0.75000000000000 0.41487069594111 39.098 19 K 0.36029518178884 0.25000000000000 0.91487069594111 39.098 20 K 0.63970481821116 0.75000000000000 0.08512930405889 39.098 21 K 0.86029518178884 0.25000000000000 0.58512930405889 39.098 22 K 0.94822901601490 0.54487157015580 0.79305183915302 39.098 23 K 0.55177098398510 0.45512842984420 0.29305183915302 39.098 24 K 0.44822901601491 0.95512842984420 0.70694816084698 39.098 25 K 0.55177098398510 0.04487157015580 0.29305183915302 39.098 26 K 0.05177098398509 0.45512842984420 0.20694816084698 39.098 27 K 0.44822901601491 0.54487157015580 0.70694816084698 39.098 28 K 0.94822901601490 0.95512842984420 0.79305183915302 39.098 29 V 0.78159526528151 0.25000000000000 0.01499084136867 50.941 30 V 0.71840473471849 0.75000000000000 0.51499084136867 50.941 31 V 0.28159526528151 0.25000000000000 0.48500915863133 50.941 32 V 0.21840473471849 0.75000000000000 0.98500915863133 50.941 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.168084239999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.504484589999999 0.000000000000000 c 0.000000000000000 0.000000000000000 18.264591079999999 Atomic positions (fractional): 1 S 0.16667823919740 0.91854017686538 0.02553703619052 32.065 > 1 2 S 0.66667823919740 0.91854017686538 0.02553703619052 32.065 > 1 3 S 0.16667823919740 0.91854017686538 0.52553703619052 32.065 > 1 4 S 0.66667823919740 0.91854017686538 0.52553703619052 32.065 > 1 5 S 0.09980083280380 0.75000000000000 0.37538450501974 32.065 > 5 6 S 0.59980083280380 0.75000000000000 0.37538450501974 32.065 > 5 7 S 0.09980083280380 0.75000000000000 0.87538450501974 32.065 > 5 8 S 0.59980083280380 0.75000000000000 0.87538450501974 32.065 > 5 9 S 0.15019916719620 0.25000000000000 0.12538450501974 32.065 > 9 10 S 0.65019916719620 0.25000000000000 0.12538450501974 32.065 > 9 11 S 0.15019916719620 0.25000000000000 0.62538450501974 32.065 > 9 12 S 0.65019916719620 0.25000000000000 0.62538450501974 32.065 > 9 13 S 0.34980083280380 0.75000000000000 0.37461549498026 32.065 > 13 14 S 0.84980083280380 0.75000000000000 0.37461549498026 32.065 > 13 15 S 0.34980083280380 0.75000000000000 0.87461549498026 32.065 > 13 16 S 0.84980083280380 0.75000000000000 0.87461549498026 32.065 > 13 17 S 0.40019916719620 0.25000000000000 0.12461549498026 32.065 > 17 18 S 0.90019916719620 0.25000000000000 0.12461549498026 32.065 > 17 19 S 0.40019916719620 0.25000000000000 0.62461549498026 32.065 > 17 20 S 0.90019916719620 0.25000000000000 0.62461549498026 32.065 > 17 21 S 0.00023858853266 0.75000000000000 0.03927169135933 32.065 > 21 22 S 0.50023858853266 0.75000000000000 0.03927169135933 32.065 > 21 23 S 0.00023858853266 0.75000000000000 0.53927169135933 32.065 > 21 24 S 0.50023858853266 0.75000000000000 0.53927169135933 32.065 > 21 25 S 0.24976141146734 0.25000000000000 0.28927169135933 32.065 > 25 26 S 0.74976141146734 0.25000000000000 0.28927169135933 32.065 > 25 27 S 0.24976141146734 0.25000000000000 0.78927169135933 32.065 > 25 28 S 0.74976141146734 0.25000000000000 0.78927169135933 32.065 > 25 29 S 0.25023858853266 0.75000000000000 0.21072830864067 32.065 > 29 30 S 0.75023858853266 0.75000000000000 0.21072830864067 32.065 > 29 31 S 0.25023858853266 0.75000000000000 0.71072830864067 32.065 > 29 32 S 0.75023858853266 0.75000000000000 0.71072830864067 32.065 > 29 33 S 0.49976141146734 0.25000000000000 0.46072830864067 32.065 > 33 34 S 0.99976141146734 0.25000000000000 0.46072830864067 32.065 > 33 35 S 0.49976141146734 0.25000000000000 0.96072830864067 32.065 > 33 36 S 0.99976141146734 0.25000000000000 0.96072830864067 32.065 > 33 37 S 0.33332176080260 0.41854017686538 0.47446296380948 32.065 > 37 38 S 0.83332176080260 0.41854017686538 0.47446296380948 32.065 > 37 39 S 0.33332176080260 0.41854017686538 0.97446296380948 32.065 > 37 40 S 0.83332176080260 0.41854017686538 0.97446296380948 32.065 > 37 41 S 0.41667823919740 0.58145982313462 0.22446296380948 32.065 > 41 42 S 0.91667823919740 0.58145982313462 0.22446296380948 32.065 > 41 43 S 0.41667823919740 0.58145982313462 0.72446296380948 32.065 > 41 44 S 0.91667823919740 0.58145982313462 0.72446296380948 32.065 > 41 45 S 0.08332176080260 0.08145982313462 0.27553703619052 32.065 > 45 46 S 0.58332176080260 0.08145982313462 0.27553703619052 32.065 > 45 47 S 0.08332176080260 0.08145982313462 0.77553703619052 32.065 > 45 48 S 0.58332176080260 0.08145982313462 0.77553703619052 32.065 > 45 49 S 0.33332176080260 0.08145982313462 0.47446296380948 32.065 > 49 50 S 0.83332176080260 0.08145982313462 0.47446296380948 32.065 > 49 51 S 0.33332176080260 0.08145982313462 0.97446296380948 32.065 > 49 52 S 0.83332176080260 0.08145982313462 0.97446296380948 32.065 > 49 53 S 0.16667823919740 0.58145982313462 0.02553703619052 32.065 > 53 54 S 0.66667823919740 0.58145982313462 0.02553703619052 32.065 > 53 55 S 0.16667823919740 0.58145982313462 0.52553703619052 32.065 > 53 56 S 0.66667823919740 0.58145982313462 0.52553703619052 32.065 > 53 57 S 0.08332176080260 0.41854017686538 0.27553703619052 32.065 > 57 58 S 0.58332176080260 0.41854017686538 0.27553703619052 32.065 > 57 59 S 0.08332176080260 0.41854017686538 0.77553703619052 32.065 > 57 60 S 0.58332176080260 0.41854017686538 0.77553703619052 32.065 > 57 61 S 0.41667823919740 0.91854017686538 0.22446296380948 32.065 > 61 62 S 0.91667823919740 0.91854017686538 0.22446296380948 32.065 > 61 63 S 0.41667823919740 0.91854017686538 0.72446296380948 32.065 > 61 64 S 0.91667823919740 0.91854017686538 0.72446296380948 32.065 > 61 65 K 0.02588549199255 0.04487157015580 0.10347408042349 39.098 > 65 66 K 0.52588549199255 0.04487157015580 0.10347408042349 39.098 > 65 67 K 0.02588549199255 0.04487157015580 0.60347408042349 39.098 > 65 68 K 0.52588549199255 0.04487157015580 0.60347408042349 39.098 > 65 69 K 0.06985240910558 0.75000000000000 0.20743534797055 39.098 > 69 70 K 0.56985240910558 0.75000000000000 0.20743534797055 39.098 > 69 71 K 0.06985240910558 0.75000000000000 0.70743534797055 39.098 > 69 72 K 0.56985240910558 0.75000000000000 0.70743534797055 39.098 > 69 73 K 0.18014759089442 0.25000000000000 0.45743534797055 39.098 > 73 74 K 0.68014759089442 0.25000000000000 0.45743534797055 39.098 > 73 75 K 0.18014759089442 0.25000000000000 0.95743534797055 39.098 > 73 76 K 0.68014759089442 0.25000000000000 0.95743534797055 39.098 > 73 77 K 0.31985240910558 0.75000000000000 0.04256465202945 39.098 > 77 78 K 0.81985240910558 0.75000000000000 0.04256465202945 39.098 > 77 79 K 0.31985240910558 0.75000000000000 0.54256465202945 39.098 > 77 80 K 0.81985240910558 0.75000000000000 0.54256465202945 39.098 > 77 81 K 0.43014759089442 0.25000000000000 0.29256465202945 39.098 > 81 82 K 0.93014759089442 0.25000000000000 0.29256465202945 39.098 > 81 83 K 0.43014759089442 0.25000000000000 0.79256465202945 39.098 > 81 84 K 0.93014759089442 0.25000000000000 0.79256465202945 39.098 > 81 85 K 0.47411450800745 0.54487157015580 0.39652591957651 39.098 > 85 86 K 0.97411450800745 0.54487157015580 0.39652591957651 39.098 > 85 87 K 0.47411450800745 0.54487157015580 0.89652591957651 39.098 > 85 88 K 0.97411450800745 0.54487157015580 0.89652591957651 39.098 > 85 89 K 0.27588549199255 0.45512842984420 0.14652591957651 39.098 > 89 90 K 0.77588549199255 0.45512842984420 0.14652591957651 39.098 > 89 91 K 0.27588549199255 0.45512842984420 0.64652591957651 39.098 > 89 92 K 0.77588549199255 0.45512842984420 0.64652591957651 39.098 > 89 93 K 0.22411450800745 0.95512842984420 0.35347408042349 39.098 > 93 94 K 0.72411450800745 0.95512842984420 0.35347408042349 39.098 > 93 95 K 0.22411450800745 0.95512842984420 0.85347408042349 39.098 > 93 96 K 0.72411450800745 0.95512842984420 0.85347408042349 39.098 > 93 97 K 0.27588549199255 0.04487157015580 0.14652591957651 39.098 > 97 98 K 0.77588549199255 0.04487157015580 0.14652591957651 39.098 > 97 99 K 0.27588549199255 0.04487157015580 0.64652591957651 39.098 > 97 100 K 0.77588549199255 0.04487157015580 0.64652591957651 39.098 > 97 101 K 0.02588549199255 0.45512842984420 0.10347408042349 39.098 > 101 102 K 0.52588549199255 0.45512842984420 0.10347408042349 39.098 > 101 103 K 0.02588549199255 0.45512842984420 0.60347408042349 39.098 > 101 104 K 0.52588549199255 0.45512842984420 0.60347408042349 39.098 > 101 105 K 0.22411450800745 0.54487157015580 0.35347408042349 39.098 > 105 106 K 0.72411450800745 0.54487157015580 0.35347408042349 39.098 > 105 107 K 0.22411450800745 0.54487157015580 0.85347408042349 39.098 > 105 108 K 0.72411450800745 0.54487157015580 0.85347408042349 39.098 > 105 109 K 0.47411450800745 0.95512842984420 0.39652591957651 39.098 > 109 110 K 0.97411450800745 0.95512842984420 0.39652591957651 39.098 > 109 111 K 0.47411450800745 0.95512842984420 0.89652591957651 39.098 > 109 112 K 0.97411450800745 0.95512842984420 0.89652591957651 39.098 > 109 113 V 0.39079763264075 0.25000000000000 0.00749542068433 50.941 > 113 114 V 0.89079763264075 0.25000000000000 0.00749542068433 50.941 > 113 115 V 0.39079763264075 0.25000000000000 0.50749542068433 50.941 > 113 116 V 0.89079763264075 0.25000000000000 0.50749542068433 50.941 > 113 117 V 0.35920236735925 0.75000000000000 0.25749542068433 50.941 > 117 118 V 0.85920236735925 0.75000000000000 0.25749542068433 50.941 > 117 119 V 0.35920236735925 0.75000000000000 0.75749542068433 50.941 > 117 120 V 0.85920236735925 0.75000000000000 0.75749542068433 50.941 > 117 121 V 0.14079763264075 0.25000000000000 0.24250457931567 50.941 > 121 122 V 0.64079763264075 0.25000000000000 0.24250457931567 50.941 > 121 123 V 0.14079763264075 0.25000000000000 0.74250457931567 50.941 > 121 124 V 0.64079763264075 0.25000000000000 0.74250457931567 50.941 > 121 125 V 0.10920236735925 0.75000000000000 0.49250457931567 50.941 > 125 126 V 0.60920236735925 0.75000000000000 0.49250457931567 50.941 > 125 127 V 0.10920236735925 0.75000000000000 0.99250457931567 50.941 > 125 128 V 0.60920236735925 0.75000000000000 0.99250457931567 50.941 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.2640719 0.0000000 0.0000000 0.0000000 4.4456664 0.0000000 0.0000000 0.0000000 4.1776529 -------------------------- Born effective charges -------------------------- 1 S -1.2422933 -0.7322051 -0.3048093 -1.0518973 -2.3525580 -0.5928937 -0.3272301 -0.7013104 -0.8734275 2 S -0.7623115 0.0000000 -0.1380184 0.0000000 -0.7162548 0.0000000 -0.1361480 0.0000000 -2.9838835 3 S -0.7623115 0.0000000 0.1380184 0.0000000 -0.7162548 0.0000000 0.1361480 0.0000000 -2.9838835 4 S -0.7623115 0.0000000 0.1380184 0.0000000 -0.7162548 0.0000000 0.1361480 0.0000000 -2.9838835 5 S -0.7623115 0.0000000 -0.1380184 0.0000000 -0.7162548 0.0000000 -0.1361480 0.0000000 -2.9838835 6 S -2.5846675 0.0000000 0.7923362 0.0000000 -0.7292923 0.0000000 0.4985498 0.0000000 -1.0461583 7 S -2.5846675 0.0000000 -0.7923362 0.0000000 -0.7292923 0.0000000 -0.4985498 0.0000000 -1.0461583 8 S -2.5846675 0.0000000 -0.7923362 0.0000000 -0.7292923 0.0000000 -0.4985498 0.0000000 -1.0461583 9 S -2.5846675 0.0000000 0.7923362 0.0000000 -0.7292923 0.0000000 0.4985498 0.0000000 -1.0461583 10 S -1.2422933 0.7322051 -0.3048093 1.0518973 -2.3525580 0.5928937 -0.3272301 0.7013104 -0.8734275 11 S -1.2422933 0.7322051 0.3048093 1.0518973 -2.3525580 -0.5928937 0.3272301 -0.7013104 -0.8734275 12 S -1.2422933 -0.7322051 0.3048093 -1.0518973 -2.3525580 0.5928937 0.3272301 0.7013104 -0.8734275 13 S -1.2422933 -0.7322051 -0.3048093 -1.0518973 -2.3525580 -0.5928937 -0.3272301 -0.7013104 -0.8734275 14 S -1.2422933 0.7322051 -0.3048093 1.0518973 -2.3525580 0.5928937 -0.3272301 0.7013104 -0.8734275 15 S -1.2422933 0.7322051 0.3048093 1.0518973 -2.3525580 -0.5928937 0.3272301 -0.7013104 -0.8734275 16 S -1.2422933 -0.7322051 0.3048093 -1.0518973 -2.3525580 0.5928937 0.3272301 0.7013104 -0.8734275 17 K 1.1013845 -0.3131507 0.0774413 -0.0543785 1.2761754 0.0686283 0.1920210 0.1016823 1.0444216 18 K 1.5171945 0.0000000 -0.0305169 0.0000000 1.1252787 0.0000000 0.0840078 0.0000000 1.5519338 19 K 1.5171945 0.0000000 0.0305169 0.0000000 1.1252787 0.0000000 -0.0840078 0.0000000 1.5519338 20 K 1.5171945 0.0000000 0.0305169 0.0000000 1.1252787 0.0000000 -0.0840078 0.0000000 1.5519338 21 K 1.5171945 0.0000000 -0.0305169 0.0000000 1.1252787 0.0000000 0.0840078 0.0000000 1.5519338 22 K 1.1013845 0.3131507 0.0774413 0.0543785 1.2761754 -0.0686283 0.1920210 -0.1016823 1.0444216 23 K 1.1013845 0.3131507 -0.0774413 0.0543785 1.2761754 0.0686283 -0.1920210 0.1016823 1.0444216 24 K 1.1013845 -0.3131507 -0.0774413 -0.0543785 1.2761754 -0.0686283 -0.1920210 -0.1016823 1.0444216 25 K 1.1013845 -0.3131507 -0.0774413 -0.0543785 1.2761754 -0.0686283 -0.1920210 -0.1016823 1.0444216 26 K 1.1013845 0.3131507 0.0774413 0.0543785 1.2761754 -0.0686283 0.1920210 -0.1016823 1.0444216 27 K 1.1013845 0.3131507 -0.0774413 0.0543785 1.2761754 0.0686283 -0.1920210 0.1016823 1.0444216 28 K 1.1013845 -0.3131507 0.0774413 -0.0543785 1.2761754 0.0686283 0.1920210 0.1016823 1.0444216 29 V 2.1116020 0.0000000 -0.1135711 0.0000000 2.4730334 0.0000000 0.1915960 0.0000000 2.1361198 30 V 2.1116020 0.0000000 0.1135711 0.0000000 2.4730334 0.0000000 -0.1915960 0.0000000 2.1361198 31 V 2.1116020 0.0000000 0.1135711 0.0000000 2.4730334 0.0000000 -0.1915960 0.0000000 2.1361198 32 V 2.1116020 0.0000000 -0.1135711 0.0000000 2.4730334 0.0000000 0.1915960 0.0000000 2.1361198 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (zzz) 0.00000001 (zzz) 0.00000001 (zzz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 5 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.43, Number of G-points: 277, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 9.55e-07 9.55e-07 9.55e-07 9.55e-07 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.987 ( 0.000 0.000 0.000) 0.000 0.989 ( 0.000 0.000 0.000) 0.000 1.534 ( 0.000 0.000 0.000) 0.000 1.548 ( 0.000 0.000 0.000) 0.000 1.604 ( 0.000 0.000 0.000) 0.000 1.614 ( 0.000 0.000 0.000) 0.000 1.708 ( 0.000 0.000 0.000) 0.000 1.969 ( 0.000 0.000 0.000) 0.000 1.976 ( 0.000 0.000 0.000) 0.000 1.996 ( 0.000 0.000 0.000) 0.000 2.080 ( 0.000 0.000 0.000) 0.000 2.146 ( 0.000 0.000 0.000) 0.000 2.161 ( 0.000 0.000 0.000) 0.000 2.238 ( 0.000 0.000 0.000) 0.000 2.250 ( 0.000 0.000 0.000) 0.000 2.364 ( 0.000 0.000 0.000) 0.000 2.399 ( 0.000 0.000 0.000) 0.000 2.431 ( 0.000 0.000 0.000) 0.000 2.450 ( 0.000 0.000 0.000) 0.000 2.499 ( 0.000 0.000 0.000) 0.000 2.570 ( 0.000 0.000 0.000) 0.000 2.619 ( 0.000 0.000 0.000) 0.000 2.644 ( 0.000 0.000 0.000) 0.000 2.678 ( 0.000 0.000 0.000) 0.000 2.702 ( 0.000 0.000 0.000) 0.000 2.713 ( 0.000 0.000 0.000) 0.000 2.826 ( 0.000 0.000 0.000) 0.000 2.856 ( 0.000 0.000 0.000) 0.000 3.075 ( 0.000 0.000 0.000) 0.000 3.080 ( 0.000 0.000 0.000) 0.000 3.135 ( 0.000 0.000 0.000) 0.000 3.138 ( 0.000 0.000 0.000) 0.000 3.146 ( 0.000 0.000 0.000) 0.000 3.189 ( 0.000 0.000 0.000) 0.000 3.218 ( 0.000 0.000 0.000) 0.000 3.288 ( 0.000 0.000 0.000) 0.000 3.402 ( 0.000 0.000 0.000) 0.000 3.558 ( 0.000 0.000 0.000) 0.000 3.605 ( 0.000 0.000 0.000) 0.000 3.613 ( 0.000 0.000 0.000) 0.000 3.650 ( 0.000 0.000 0.000) 0.000 3.666 ( 0.000 0.000 0.000) 0.000 3.768 ( 0.000 0.000 0.000) 0.000 3.795 ( 0.000 0.000 0.000) 0.000 3.809 ( 0.000 0.000 0.000) 0.000 3.842 ( 0.000 0.000 0.000) 0.000 3.864 ( 0.000 0.000 0.000) 0.000 3.928 ( 0.000 0.000 0.000) 0.000 3.983 ( 0.000 0.000 0.000) 0.000 4.082 ( 0.000 0.000 0.000) 0.000 4.112 ( 0.000 0.000 0.000) 0.000 4.121 ( 0.000 0.000 0.000) 0.000 4.236 ( 0.000 0.000 0.000) 0.000 4.330 ( 0.000 0.000 0.000) 0.000 4.340 ( 0.000 0.000 0.000) 0.000 4.433 ( 0.000 0.000 0.000) 0.000 4.632 ( 0.000 0.000 0.000) 0.000 5.288 ( 0.000 0.000 0.000) 0.000 5.356 ( 0.000 0.000 0.000) 0.000 5.377 ( 0.000 0.000 0.000) 0.000 5.394 ( 0.000 0.000 0.000) 0.000 5.397 ( 0.000 0.000 0.000) 0.000 5.418 ( 0.000 0.000 0.000) 0.000 5.585 ( 0.000 0.000 0.000) 0.000 5.669 ( 0.000 0.000 0.000) 0.000 5.858 ( 0.000 0.000 0.000) 0.000 5.919 ( 0.000 0.000 0.000) 0.000 5.975 ( 0.000 0.000 0.000) 0.000 6.027 ( 0.000 0.000 0.000) 0.000 6.050 ( 0.000 0.000 0.000) 0.000 6.084 ( 0.000 0.000 0.000) 0.000 6.160 ( 0.000 0.000 0.000) 0.000 6.180 ( 0.000 0.000 0.000) 0.000 6.186 ( 0.000 0.000 0.000) 0.000 6.190 ( 0.000 0.000 0.000) 0.000 6.208 ( 0.000 0.000 0.000) 0.000 6.289 ( 0.000 0.000 0.000) 0.000 12.422 ( 0.000 0.000 0.000) 0.000 12.428 ( 0.000 0.000 0.000) 0.000 12.429 ( 0.000 0.000 0.000) 0.000 12.455 ( 0.000 0.000 0.000) 0.000 14.337 ( 0.000 0.000 0.000) 0.000 14.380 ( 0.000 0.000 0.000) 0.000 14.419 ( 0.000 0.000 0.000) 0.000 14.481 ( 0.000 0.000 0.000) 0.000 14.499 ( 0.000 0.000 0.000) 0.000 14.511 ( 0.000 0.000 0.000) 0.000 14.571 ( 0.000 0.000 0.000) 0.000 14.680 ( 0.000 0.000 0.000) 0.000 14.827 ( 0.000 0.000 0.000) 0.000 14.967 ( 0.000 0.000 0.000) 0.000 15.049 ( 0.000 0.000 0.000) 0.000 15.066 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 9.55e-07 9.55e-07 9.55e-07 9.55e-07 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.339 ( 17.521 0.000 0.000) 17.521 0.369 ( 20.304 0.000 0.000) 20.304 0.740 ( 39.232 0.000 0.000) 39.232 0.958 ( -2.776 0.000 0.000) 2.776 1.051 ( 6.536 0.000 0.000) 6.536 1.563 ( 0.364 0.000 0.000) 0.364 1.605 ( 0.186 0.000 0.000) 0.186 1.620 ( 1.712 0.000 0.000) 1.712 1.654 ( 12.064 0.000 0.000) 12.064 1.761 ( 5.498 0.000 0.000) 5.498 1.819 ( -15.295 0.000 0.000) 15.295 1.928 ( -4.558 0.000 0.000) 4.558 2.015 ( 3.404 0.000 0.000) 3.404 2.098 ( -12.089 0.000 0.000) 12.089 2.113 ( 3.145 0.000 0.000) 3.145 2.127 ( -1.439 0.000 0.000) 1.439 2.149 ( 2.428 0.000 0.000) 2.428 2.384 ( -4.115 0.000 0.000) 4.115 2.387 ( -2.405 0.000 0.000) 2.405 2.407 ( 3.162 0.000 0.000) 3.162 2.418 ( -2.875 0.000 0.000) 2.875 2.419 ( 9.622 0.000 0.000) 9.622 2.475 ( -3.513 0.000 0.000) 3.513 2.594 ( 2.258 0.000 0.000) 2.258 2.627 ( 2.622 0.000 0.000) 2.622 2.656 ( -0.064 0.000 0.000) 0.064 2.679 ( -0.176 0.000 0.000) 0.176 2.697 ( -1.551 0.000 0.000) 1.551 2.736 ( 5.023 0.000 0.000) 5.023 2.847 ( -0.698 0.000 0.000) 0.698 2.955 ( 9.158 0.000 0.000) 9.158 3.085 ( -6.291 0.000 0.000) 6.291 3.086 ( 1.120 0.000 0.000) 1.120 3.126 ( -0.960 0.000 0.000) 0.960 3.144 ( -4.906 0.000 0.000) 4.906 3.177 ( 3.199 0.000 0.000) 3.199 3.193 ( -1.561 0.000 0.000) 1.561 3.199 ( -0.895 0.000 0.000) 0.895 3.323 ( 3.308 0.000 0.000) 3.308 3.365 ( -3.739 0.000 0.000) 3.739 3.542 ( -4.021 0.000 0.000) 4.021 3.580 ( 1.675 0.000 0.000) 1.675 3.623 ( 1.212 0.000 0.000) 1.212 3.652 ( 0.010 0.000 0.000) 0.010 3.711 ( -6.596 0.000 0.000) 6.596 3.730 ( 3.049 0.000 0.000) 3.049 3.764 ( -0.610 0.000 0.000) 0.610 3.841 ( -1.832 0.000 0.000) 1.832 3.845 ( 4.599 0.000 0.000) 4.599 3.883 ( -4.119 0.000 0.000) 4.119 3.932 ( -1.958 0.000 0.000) 1.958 4.002 ( -4.355 0.000 0.000) 4.355 4.063 ( 6.360 0.000 0.000) 6.360 4.135 ( -2.636 0.000 0.000) 2.636 4.256 ( 1.812 0.000 0.000) 1.812 4.265 ( 7.687 0.000 0.000) 7.687 4.322 ( -1.750 0.000 0.000) 1.750 4.439 ( 0.858 0.000 0.000) 0.858 4.602 ( -3.251 0.000 0.000) 3.251 4.939 ( -5.001 0.000 0.000) 5.001 5.293 ( 0.572 0.000 0.000) 0.572 5.371 ( 1.541 0.000 0.000) 1.541 5.378 ( -1.513 0.000 0.000) 1.513 5.396 ( 2.065 0.000 0.000) 2.065 5.398 ( 0.446 0.000 0.000) 0.446 5.431 ( 0.755 0.000 0.000) 0.755 5.569 ( -1.692 0.000 0.000) 1.692 5.650 ( -2.124 0.000 0.000) 2.124 5.867 ( 0.517 0.000 0.000) 0.517 5.936 ( 1.646 0.000 0.000) 1.646 5.968 ( -0.819 0.000 0.000) 0.819 6.034 ( 0.774 0.000 0.000) 0.774 6.061 ( 1.138 0.000 0.000) 1.138 6.072 ( -1.182 0.000 0.000) 1.182 6.157 ( -1.829 0.000 0.000) 1.829 6.173 ( -0.814 0.000 0.000) 0.814 6.193 ( -0.992 0.000 0.000) 0.992 6.201 ( -0.688 0.000 0.000) 0.688 6.215 ( 1.396 0.000 0.000) 1.396 6.284 ( -0.445 0.000 0.000) 0.445 12.424 ( -0.104 0.000 0.000) 0.104 12.426 ( -0.060 0.000 0.000) 0.060 12.435 ( 0.399 0.000 0.000) 0.399 12.456 ( 0.058 0.000 0.000) 0.058 14.387 ( 0.794 0.000 0.000) 0.794 14.418 ( -0.068 0.000 0.000) 0.068 14.482 ( -1.384 0.000 0.000) 1.384 14.487 ( 0.662 0.000 0.000) 0.662 14.511 ( -0.173 0.000 0.000) 0.173 14.565 ( -0.664 0.000 0.000) 0.664 14.573 ( 1.049 0.000 0.000) 1.049 14.654 ( -2.399 0.000 0.000) 2.399 14.975 ( 0.806 0.000 0.000) 0.806 15.059 ( -0.726 0.000 0.000) 0.726 15.076 ( 2.622 0.000 0.000) 2.622 15.240 ( -0.894 0.000 0.000) 0.894 ======================= Grid point 2 (3/36) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 9.55e-07 9.55e-07 9.55e-07 9.55e-07 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.624 ( 13.023 0.000 0.000) 13.023 0.745 ( 20.543 0.000 0.000) 20.543 0.899 ( -3.633 0.000 0.000) 3.633 1.215 ( 10.870 0.000 0.000) 10.870 1.365 ( 14.598 0.000 0.000) 14.598 1.537 ( -2.680 0.000 0.000) 2.680 1.563 ( 1.539 0.000 0.000) 1.539 1.630 ( 1.321 0.000 0.000) 1.321 1.663 ( 2.779 0.000 0.000) 2.779 1.813 ( -6.790 0.000 0.000) 6.790 1.865 ( -12.094 0.000 0.000) 12.094 1.890 ( 8.504 0.000 0.000) 8.504 1.922 ( 14.781 0.000 0.000) 14.781 2.070 ( 1.987 0.000 0.000) 1.987 2.108 ( -0.649 0.000 0.000) 0.649 2.180 ( 3.893 0.000 0.000) 3.893 2.180 ( -2.040 0.000 0.000) 2.040 2.302 ( -3.269 0.000 0.000) 3.269 2.326 ( -3.759 0.000 0.000) 3.759 2.370 ( -1.891 0.000 0.000) 1.891 2.385 ( -8.197 0.000 0.000) 8.197 2.403 ( -3.590 0.000 0.000) 3.590 2.541 ( 3.627 0.000 0.000) 3.627 2.638 ( 1.724 0.000 0.000) 1.724 2.653 ( -0.026 0.000 0.000) 0.026 2.668 ( -1.317 0.000 0.000) 1.317 2.693 ( 4.636 0.000 0.000) 4.636 2.726 ( 4.426 0.000 0.000) 4.426 2.835 ( -0.843 0.000 0.000) 0.843 2.851 ( 6.850 0.000 0.000) 6.850 2.928 ( -8.931 0.000 0.000) 8.931 3.045 ( -5.302 0.000 0.000) 5.302 3.087 ( 4.505 0.000 0.000) 4.505 3.110 ( -0.297 0.000 0.000) 0.297 3.112 ( 1.471 0.000 0.000) 1.471 3.160 ( -1.979 0.000 0.000) 1.979 3.184 ( -0.281 0.000 0.000) 0.281 3.251 ( 4.400 0.000 0.000) 4.400 3.284 ( -4.494 0.000 0.000) 4.494 3.374 ( 0.643 0.000 0.000) 0.643 3.488 ( -0.835 0.000 0.000) 0.835 3.596 ( -5.288 0.000 0.000) 5.288 3.604 ( 1.071 0.000 0.000) 1.071 3.645 ( -0.828 0.000 0.000) 0.828 3.658 ( 2.446 0.000 0.000) 2.446 3.753 ( -0.446 0.000 0.000) 0.446 3.754 ( 0.204 0.000 0.000) 0.204 3.796 ( -4.926 0.000 0.000) 4.926 3.820 ( -0.298 0.000 0.000) 0.298 3.883 ( -3.093 0.000 0.000) 3.093 3.963 ( 0.206 0.000 0.000) 0.206 3.967 ( 7.606 0.000 0.000) 7.606 4.073 ( -3.918 0.000 0.000) 3.918 4.155 ( 1.509 0.000 0.000) 1.509 4.295 ( 2.308 0.000 0.000) 2.308 4.303 ( 1.558 0.000 0.000) 1.558 4.354 ( 1.054 0.000 0.000) 1.054 4.500 ( 6.703 0.000 0.000) 6.703 4.516 ( -5.877 0.000 0.000) 5.877 4.815 ( -8.174 0.000 0.000) 8.174 5.308 ( 0.964 0.000 0.000) 0.964 5.351 ( -1.413 0.000 0.000) 1.413 5.410 ( 0.791 0.000 0.000) 0.791 5.411 ( 2.730 0.000 0.000) 2.730 5.437 ( -0.219 0.000 0.000) 0.219 5.448 ( 3.467 0.000 0.000) 3.467 5.526 ( -2.803 0.000 0.000) 2.803 5.595 ( -3.636 0.000 0.000) 3.636 5.885 ( 1.417 0.000 0.000) 1.417 5.946 ( -1.506 0.000 0.000) 1.506 5.971 ( 2.050 0.000 0.000) 2.050 6.044 ( -1.800 0.000 0.000) 1.800 6.054 ( 1.422 0.000 0.000) 1.422 6.089 ( 1.718 0.000 0.000) 1.718 6.121 ( -2.025 0.000 0.000) 2.025 6.151 ( -1.459 0.000 0.000) 1.459 6.176 ( -0.663 0.000 0.000) 0.663 6.186 ( -0.885 0.000 0.000) 0.885 6.239 ( 1.202 0.000 0.000) 1.202 6.273 ( -0.707 0.000 0.000) 0.707 12.424 ( 0.057 0.000 0.000) 0.057 12.425 ( -0.000 0.000 0.000) 0.000 12.443 ( 0.405 0.000 0.000) 0.405 12.455 ( -0.184 0.000 0.000) 0.184 14.405 ( 0.994 0.000 0.000) 0.994 14.417 ( 0.005 0.000 0.000) 0.005 14.461 ( -0.653 0.000 0.000) 0.653 14.497 ( -1.467 0.000 0.000) 1.467 14.504 ( 1.109 0.000 0.000) 1.109 14.548 ( -1.112 0.000 0.000) 1.112 14.590 ( 0.749 0.000 0.000) 0.749 14.615 ( -1.407 0.000 0.000) 1.407 14.995 ( 1.251 0.000 0.000) 1.251 15.042 ( -1.158 0.000 0.000) 1.158 15.130 ( 2.973 0.000 0.000) 2.973 15.217 ( -1.654 0.000 0.000) 1.654 ======================= Grid point 3 (4/36) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 9.55e-07 9.55e-07 9.55e-07 9.55e-07 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.807 ( -7.039 0.000 0.000) 7.039 0.807 ( 7.039 0.000 0.000) 7.039 1.117 ( -19.735 0.000 0.000) 19.735 1.117 ( 19.735 0.000 0.000) 19.735 1.421 ( -10.289 0.000 0.000) 10.289 1.421 ( 10.289 0.000 0.000) 10.289 1.681 ( -5.053 0.000 0.000) 5.053 1.681 ( 5.053 0.000 0.000) 5.053 1.727 ( -2.117 0.000 0.000) 2.117 1.727 ( 2.117 0.000 0.000) 2.117 1.994 ( -17.298 0.000 0.000) 17.298 1.994 ( 17.298 0.000 0.000) 17.298 2.049 ( -3.540 0.000 0.000) 3.540 2.049 ( 3.540 0.000 0.000) 3.540 2.110 ( -2.608 0.000 0.000) 2.608 2.110 ( 2.608 0.000 0.000) 2.608 2.222 ( -3.642 0.000 0.000) 3.642 2.222 ( 3.642 0.000 0.000) 3.642 2.253 ( -4.099 0.000 0.000) 4.099 2.253 ( 4.099 0.000 0.000) 4.099 2.360 ( -0.934 0.000 0.000) 0.934 2.360 ( 0.934 0.000 0.000) 0.934 2.615 ( -4.098 0.000 0.000) 4.098 2.615 ( 4.098 0.000 0.000) 4.098 2.653 ( -0.273 0.000 0.000) 0.273 2.653 ( 0.273 0.000 0.000) 0.273 2.795 ( -5.966 0.000 0.000) 5.966 2.795 ( 5.966 0.000 0.000) 5.966 2.800 ( -3.198 0.000 0.000) 3.198 2.800 ( 3.198 0.000 0.000) 3.198 2.959 ( -4.678 0.000 0.000) 4.678 2.959 ( 4.678 0.000 0.000) 4.678 3.118 ( -0.459 0.000 0.000) 0.459 3.118 ( 0.459 0.000 0.000) 0.459 3.130 ( -0.952 0.000 0.000) 0.952 3.130 ( 0.952 0.000 0.000) 0.952 3.211 ( -3.174 0.000 0.000) 3.174 3.211 ( 3.174 0.000 0.000) 3.174 3.330 ( -4.083 0.000 0.000) 4.083 3.330 ( 4.083 0.000 0.000) 4.083 3.521 ( -3.208 0.000 0.000) 3.208 3.521 ( 3.208 0.000 0.000) 3.208 3.625 ( -1.198 0.000 0.000) 1.198 3.625 ( 1.198 0.000 0.000) 1.198 3.714 ( -3.792 0.000 0.000) 3.792 3.714 ( 3.792 0.000 0.000) 3.792 3.751 ( -0.234 0.000 0.000) 0.234 3.751 ( 0.234 0.000 0.000) 0.234 3.834 ( -1.862 0.000 0.000) 1.862 3.834 ( 1.862 0.000 0.000) 1.862 4.001 ( -3.493 0.000 0.000) 3.493 4.001 ( 3.493 0.000 0.000) 3.493 4.097 ( -6.088 0.000 0.000) 6.088 4.097 ( 6.088 0.000 0.000) 6.088 4.337 ( -2.049 0.000 0.000) 2.049 4.337 ( 2.049 0.000 0.000) 2.049 4.396 ( -6.806 0.000 0.000) 6.806 4.396 ( 6.806 0.000 0.000) 6.806 4.653 ( -9.065 0.000 0.000) 9.065 4.653 ( 9.065 0.000 0.000) 9.065 5.327 ( -1.150 0.000 0.000) 1.150 5.327 ( 1.150 0.000 0.000) 1.150 5.426 ( -0.856 0.000 0.000) 0.856 5.426 ( 0.856 0.000 0.000) 0.856 5.466 ( -3.067 0.000 0.000) 3.067 5.466 ( 3.067 0.000 0.000) 3.067 5.523 ( -3.951 0.000 0.000) 3.951 5.523 ( 3.951 0.000 0.000) 3.951 5.915 ( -1.775 0.000 0.000) 1.775 5.915 ( 1.775 0.000 0.000) 1.775 6.009 ( -2.005 0.000 0.000) 2.005 6.009 ( 2.005 0.000 0.000) 2.005 6.085 ( -1.875 0.000 0.000) 1.875 6.085 ( 1.875 0.000 0.000) 1.875 6.121 ( -1.774 0.000 0.000) 1.774 6.121 ( 1.774 0.000 0.000) 1.774 6.173 ( -0.349 0.000 0.000) 0.349 6.173 ( 0.349 0.000 0.000) 0.349 6.259 ( -0.926 0.000 0.000) 0.926 6.259 ( 0.926 0.000 0.000) 0.926 12.425 ( -0.023 0.000 0.000) 0.023 12.425 ( 0.023 0.000 0.000) 0.023 12.450 ( -0.387 0.000 0.000) 0.387 12.450 ( 0.387 0.000 0.000) 0.387 14.417 ( -0.185 0.000 0.000) 0.185 14.417 ( 0.185 0.000 0.000) 0.185 14.467 ( -1.321 0.000 0.000) 1.321 14.467 ( 1.321 0.000 0.000) 1.321 14.526 ( -1.263 0.000 0.000) 1.263 14.526 ( 1.263 0.000 0.000) 1.263 14.600 ( -0.490 0.000 0.000) 0.490 14.600 ( 0.490 0.000 0.000) 0.490 15.019 ( -1.322 0.000 0.000) 1.322 15.019 ( 1.322 0.000 0.000) 1.322 15.180 ( -2.366 0.000 0.000) 2.366 15.180 ( 2.366 0.000 0.000) 2.366 ======================= Grid point 7 (5/36) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 9.55e-07 9.55e-07 9.55e-07 9.55e-07 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.347 ( 0.000 21.383 0.000) 21.383 0.408 ( 0.000 21.379 0.000) 21.379 0.663 ( 0.000 33.009 0.000) 33.009 1.077 ( 0.000 9.094 0.000) 9.094 1.160 ( 0.000 14.919 0.000) 14.919 1.488 ( 0.000 -11.559 0.000) 11.559 1.570 ( 0.000 3.357 0.000) 3.357 1.635 ( 0.000 4.119 0.000) 4.119 1.679 ( 0.000 0.639 0.000) 0.639 1.728 ( 0.000 -19.559 0.000) 19.559 1.909 ( 0.000 -10.472 0.000) 10.472 1.976 ( 0.000 -1.801 0.000) 1.801 2.001 ( 0.000 2.907 0.000) 2.907 2.030 ( 0.000 3.171 0.000) 3.171 2.171 ( 0.000 -6.023 0.000) 6.023 2.180 ( 0.000 1.809 0.000) 1.809 2.284 ( 0.000 -6.083 0.000) 6.083 2.307 ( 0.000 7.334 0.000) 7.334 2.332 ( 0.000 -8.598 0.000) 8.598 2.345 ( 0.000 0.566 0.000) 0.566 2.434 ( 0.000 -1.396 0.000) 1.396 2.464 ( 0.000 -4.381 0.000) 4.381 2.501 ( 0.000 3.684 0.000) 3.684 2.544 ( 0.000 -0.646 0.000) 0.646 2.596 ( 0.000 -2.033 0.000) 2.033 2.626 ( 0.000 1.701 0.000) 1.701 2.738 ( 0.000 5.490 0.000) 5.490 2.756 ( 0.000 2.106 0.000) 2.106 2.766 ( 0.000 7.038 0.000) 7.038 2.854 ( 0.000 1.462 0.000) 1.462 2.952 ( 0.000 -2.479 0.000) 2.479 3.021 ( 0.000 -4.917 0.000) 4.917 3.073 ( 0.000 -6.022 0.000) 6.022 3.138 ( 0.000 -0.897 0.000) 0.897 3.166 ( 0.000 6.526 0.000) 6.526 3.169 ( 0.000 -2.026 0.000) 2.026 3.187 ( 0.000 -2.855 0.000) 2.855 3.191 ( 0.000 2.483 0.000) 2.483 3.297 ( 0.000 0.996 0.000) 0.996 3.375 ( 0.000 -2.139 0.000) 2.139 3.520 ( 0.000 -2.564 0.000) 2.564 3.531 ( 0.000 -8.126 0.000) 8.126 3.554 ( 0.000 -2.388 0.000) 2.388 3.650 ( 0.000 1.510 0.000) 1.510 3.683 ( 0.000 0.900 0.000) 0.900 3.708 ( 0.000 -4.773 0.000) 4.773 3.830 ( 0.000 2.247 0.000) 2.247 3.855 ( 0.000 -2.568 0.000) 2.568 3.869 ( 0.000 2.323 0.000) 2.323 3.931 ( 0.000 4.471 0.000) 4.471 3.939 ( 0.000 2.658 0.000) 2.658 3.947 ( 0.000 1.987 0.000) 1.987 4.117 ( 0.000 1.354 0.000) 1.354 4.130 ( 0.000 1.970 0.000) 1.970 4.176 ( 0.000 5.154 0.000) 5.154 4.216 ( 0.000 -2.009 0.000) 2.009 4.402 ( 0.000 7.151 0.000) 7.151 4.413 ( 0.000 -1.965 0.000) 1.965 4.596 ( 0.000 -3.752 0.000) 3.752 4.880 ( 0.000 -5.154 0.000) 5.154 5.289 ( 0.000 0.102 0.000) 0.102 5.312 ( 0.000 -2.157 0.000) 2.157 5.371 ( 0.000 -0.831 0.000) 0.831 5.394 ( 0.000 -0.342 0.000) 0.342 5.456 ( 0.000 3.975 0.000) 3.975 5.475 ( 0.000 3.529 0.000) 3.529 5.583 ( 0.000 -0.283 0.000) 0.283 5.646 ( 0.000 -2.279 0.000) 2.279 5.861 ( 0.000 0.344 0.000) 0.344 5.911 ( 0.000 -0.754 0.000) 0.754 5.979 ( 0.000 0.379 0.000) 0.379 6.026 ( 0.000 -0.472 0.000) 0.472 6.060 ( 0.000 1.041 0.000) 1.041 6.099 ( 0.000 1.943 0.000) 1.943 6.150 ( 0.000 -1.031 0.000) 1.031 6.184 ( 0.000 0.408 0.000) 0.408 6.190 ( 0.000 0.345 0.000) 0.345 6.196 ( 0.000 0.150 0.000) 0.150 6.205 ( 0.000 -0.268 0.000) 0.268 6.273 ( 0.000 -1.654 0.000) 1.654 12.425 ( 0.000 0.306 0.000) 0.306 12.426 ( 0.000 -0.152 0.000) 0.152 12.426 ( 0.000 -0.210 0.000) 0.210 12.452 ( 0.000 -0.328 0.000) 0.328 14.343 ( 0.000 0.600 0.000) 0.600 14.381 ( 0.000 -0.017 0.000) 0.017 14.452 ( 0.000 3.244 0.000) 3.244 14.519 ( 0.000 0.820 0.000) 0.820 14.520 ( 0.000 2.309 0.000) 2.309 14.590 ( 0.000 1.619 0.000) 1.619 14.662 ( 0.000 -1.759 0.000) 1.759 14.782 ( 0.000 -4.207 0.000) 4.207 14.963 ( 0.000 -0.470 0.000) 0.470 15.021 ( 0.000 -2.649 0.000) 2.649 15.097 ( 0.000 2.756 0.000) 2.756 15.262 ( 0.000 -1.724 0.000) 1.724 ======================= Grid point 8 (6/36) ======================= q-point: ( 0.17 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 9.55e-07 9.55e-07 9.55e-07 9.55e-07 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.554 ( 13.930 16.106 0.000) 21.294 0.605 ( 16.639 12.373 0.000) 20.735 0.812 ( 15.250 17.200 0.000) 22.987 1.065 ( -1.384 10.351 0.000) 10.443 1.268 ( 12.591 16.454 0.000) 20.719 1.520 ( 0.887 -6.465 0.000) 6.525 1.542 ( 1.127 -3.406 0.000) 3.587 1.659 ( -5.853 -11.425 0.000) 12.837 1.711 ( 4.756 -2.401 0.000) 5.328 1.750 ( 7.719 5.693 0.000) 9.591 1.835 ( -12.320 1.583 0.000) 12.421 1.875 ( -7.546 3.086 0.000) 8.153 1.905 ( -3.700 -6.262 0.000) 7.273 2.005 ( 4.301 0.311 0.000) 4.313 2.121 ( 0.571 -2.024 0.000) 2.103 2.233 ( -2.045 0.246 0.000) 2.059 2.275 ( -3.853 2.930 0.000) 4.840 2.318 ( 0.319 -1.885 0.000) 1.912 2.346 ( 0.899 -4.548 0.000) 4.636 2.359 ( 0.774 1.308 0.000) 1.520 2.423 ( -0.549 -7.035 0.000) 7.056 2.438 ( -2.283 -1.028 0.000) 2.503 2.492 ( 2.603 -1.238 0.000) 2.882 2.526 ( -0.782 1.173 0.000) 1.410 2.620 ( 4.469 3.106 0.000) 5.443 2.645 ( 0.468 -0.604 0.000) 0.764 2.733 ( 0.147 4.510 0.000) 4.512 2.734 ( -2.181 1.964 0.000) 2.935 2.817 ( 2.924 5.276 0.000) 6.032 2.844 ( -0.976 1.264 0.000) 1.597 2.924 ( 4.227 -1.067 0.000) 4.360 3.059 ( -1.588 -5.015 0.000) 5.260 3.092 ( -5.042 -0.483 0.000) 5.065 3.102 ( 2.350 -6.621 0.000) 7.026 3.135 ( -4.000 -1.228 0.000) 4.185 3.165 ( -1.472 -2.493 0.000) 2.895 3.174 ( 1.698 6.260 0.000) 6.487 3.229 ( 2.140 1.808 0.000) 2.802 3.328 ( 2.774 0.299 0.000) 2.790 3.361 ( -1.119 -0.814 0.000) 1.383 3.509 ( -1.413 -7.829 0.000) 7.955 3.523 ( -2.139 -1.441 0.000) 2.580 3.544 ( 1.171 -2.809 0.000) 3.044 3.637 ( 0.099 2.095 0.000) 2.098 3.702 ( -0.725 -4.209 0.000) 4.271 3.751 ( 5.215 -0.186 0.000) 5.218 3.822 ( -1.999 4.648 0.000) 5.060 3.838 ( 0.685 2.628 0.000) 2.716 3.873 ( -2.747 0.032 0.000) 2.748 3.923 ( -0.267 5.202 0.000) 5.209 3.931 ( 1.740 -1.700 0.000) 2.433 4.012 ( 2.611 1.253 0.000) 2.896 4.017 ( -4.783 1.468 0.000) 5.003 4.159 ( -3.702 -0.834 0.000) 3.794 4.257 ( 7.351 -1.014 0.000) 7.420 4.280 ( 5.073 1.076 0.000) 5.186 4.403 ( -1.082 6.579 0.000) 6.667 4.410 ( 0.194 -2.322 0.000) 2.330 4.579 ( -1.805 -2.481 0.000) 3.069 4.821 ( -5.608 -7.828 0.000) 9.629 5.289 ( 0.087 -0.432 0.000) 0.441 5.323 ( 1.043 -2.183 0.000) 2.419 5.365 ( -1.384 -0.340 0.000) 1.425 5.399 ( 0.980 -0.455 0.000) 1.081 5.456 ( -0.280 2.913 0.000) 2.927 5.463 ( 0.782 3.937 0.000) 4.014 5.571 ( -1.391 -0.267 0.000) 1.416 5.631 ( -1.588 -1.792 0.000) 2.394 5.868 ( 0.718 0.304 0.000) 0.780 5.923 ( 1.422 -1.063 0.000) 1.775 5.971 ( -0.821 0.388 0.000) 0.907 6.027 ( 0.037 -0.926 0.000) 0.926 6.060 ( 0.728 0.474 0.000) 0.869 6.095 ( -0.307 2.479 0.000) 2.498 6.151 ( -0.624 -1.137 0.000) 1.297 6.176 ( -0.883 0.347 0.000) 0.949 6.186 ( 0.236 0.559 0.000) 0.607 6.198 ( -0.753 -0.306 0.000) 0.813 6.230 ( 1.380 0.280 0.000) 1.408 6.270 ( -0.234 -1.465 0.000) 1.483 12.423 ( -0.060 -0.079 0.000) 0.100 12.428 ( 0.132 0.291 0.000) 0.319 12.432 ( 0.346 -0.295 0.000) 0.455 12.454 ( 0.100 -0.283 0.000) 0.300 14.383 ( 3.021 -1.924 0.000) 3.582 14.390 ( 1.158 -0.133 0.000) 1.166 14.450 ( -0.149 3.167 0.000) 3.171 14.510 ( -0.935 2.256 0.000) 2.442 14.518 ( -0.254 0.771 0.000) 0.811 14.581 ( -1.046 1.255 0.000) 1.634 14.635 ( -2.349 -1.743 0.000) 2.925 14.698 ( -5.336 1.775 0.000) 5.623 14.974 ( 1.206 -0.100 0.000) 1.210 15.049 ( 2.700 -2.564 0.000) 3.723 15.088 ( -0.885 2.600 0.000) 2.747 15.234 ( -1.935 -1.049 0.000) 2.200 ======================= Grid point 9 (7/36) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 9.55e-07 9.55e-07 9.55e-07 9.55e-07 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( 9.748 16.996 0.000) 19.593 0.856 ( 17.966 10.753 0.000) 20.938 1.029 ( -2.443 12.038 0.000) 12.284 1.097 ( 14.359 -4.650 0.000) 15.093 1.489 ( -2.698 -3.324 0.000) 4.281 1.512 ( -8.451 8.676 0.000) 12.112 1.573 ( -2.595 -6.650 0.000) 7.139 1.612 ( 2.342 -3.901 0.000) 4.550 1.686 ( 16.635 7.237 0.000) 18.141 1.727 ( -6.235 -6.523 0.000) 9.024 1.795 ( -3.627 0.599 0.000) 3.676 1.832 ( 6.381 -4.110 0.000) 7.590 1.955 ( 9.426 0.306 0.000) 9.431 2.098 ( -4.223 -4.854 0.000) 6.434 2.130 ( 6.268 2.654 0.000) 6.806 2.213 ( -0.584 2.242 0.000) 2.317 2.218 ( -2.284 6.600 0.000) 6.984 2.244 ( -5.559 -4.097 0.000) 6.905 2.326 ( -1.735 -0.043 0.000) 1.736 2.332 ( -0.595 -1.196 0.000) 1.336 2.415 ( -3.309 1.015 0.000) 3.461 2.437 ( 1.355 -2.513 0.000) 2.855 2.553 ( 1.612 1.484 0.000) 2.191 2.571 ( 4.427 -3.996 0.000) 5.964 2.654 ( -2.048 -1.520 0.000) 2.551 2.686 ( 4.518 -2.217 0.000) 5.032 2.696 ( -1.206 4.026 0.000) 4.203 2.745 ( 1.262 3.744 0.000) 3.951 2.819 ( -1.719 0.660 0.000) 1.841 2.884 ( 4.287 2.462 0.000) 4.943 2.939 ( -9.045 0.483 0.000) 9.058 3.007 ( 3.844 -3.775 0.000) 5.387 3.040 ( -4.133 -0.294 0.000) 4.144 3.061 ( -0.871 -3.927 0.000) 4.023 3.109 ( -1.182 -6.736 0.000) 6.839 3.130 ( -2.472 -2.582 0.000) 3.575 3.223 ( 3.341 5.740 0.000) 6.641 3.284 ( 4.023 3.010 0.000) 5.024 3.325 ( -1.954 2.132 0.000) 2.892 3.392 ( 2.714 0.276 0.000) 2.728 3.460 ( -3.894 -0.621 0.000) 3.943 3.482 ( -1.593 -6.268 0.000) 6.467 3.579 ( 2.278 -2.808 0.000) 3.616 3.657 ( 2.008 2.290 0.000) 3.046 3.677 ( -2.067 -2.795 0.000) 3.476 3.793 ( -3.359 5.330 0.000) 6.300 3.817 ( -0.992 2.990 0.000) 3.150 3.821 ( 1.673 2.066 0.000) 2.659 3.845 ( 0.264 4.791 0.000) 4.798 3.915 ( -2.504 2.673 0.000) 3.663 3.957 ( 1.770 0.134 0.000) 1.775 4.001 ( 5.545 1.958 0.000) 5.881 4.051 ( -1.594 -1.952 0.000) 2.520 4.115 ( 2.034 -3.571 0.000) 4.110 4.300 ( -2.297 -5.616 0.000) 6.068 4.339 ( -5.271 6.198 0.000) 8.136 4.360 ( 3.935 1.600 0.000) 4.248 4.449 ( 2.736 -1.922 0.000) 3.344 4.541 ( -1.238 0.003 0.000) 1.238 4.703 ( -6.716 -9.688 0.000) 11.788 5.295 ( 0.532 -0.997 0.000) 1.130 5.332 ( -1.700 -0.679 0.000) 1.831 5.347 ( 1.620 -2.731 0.000) 3.176 5.409 ( -0.615 -1.891 0.000) 1.988 5.477 ( 2.449 2.062 0.000) 3.202 5.483 ( 1.344 3.593 0.000) 3.836 5.540 ( -1.665 0.671 0.000) 1.795 5.590 ( -2.754 -0.526 0.000) 2.803 5.889 ( 1.476 0.442 0.000) 1.540 5.950 ( -1.486 0.432 0.000) 1.548 5.957 ( 2.066 -1.341 0.000) 2.463 6.021 ( -0.917 -1.545 0.000) 1.797 6.085 ( 1.772 0.034 0.000) 1.772 6.097 ( 0.783 3.317 0.000) 3.408 6.143 ( -0.316 0.702 0.000) 0.770 6.153 ( -1.595 0.185 0.000) 1.606 6.173 ( -1.405 0.576 0.000) 1.519 6.181 ( -1.056 -0.463 0.000) 1.153 6.247 ( 0.712 0.361 0.000) 0.798 6.265 ( -0.350 -0.973 0.000) 1.034 12.424 ( 0.104 0.003 0.000) 0.104 12.428 ( -0.086 0.321 0.000) 0.333 12.439 ( 0.412 -0.344 0.000) 0.537 12.453 ( -0.195 -0.244 0.000) 0.313 14.412 ( 1.564 0.376 0.000) 1.609 14.439 ( 2.400 -2.033 0.000) 3.146 14.448 ( -0.102 3.012 0.000) 3.014 14.494 ( -0.399 1.557 0.000) 1.607 14.500 ( -1.801 0.387 0.000) 1.842 14.551 ( -2.071 -0.081 0.000) 2.073 14.604 ( -0.631 -0.891 0.000) 1.092 14.633 ( -2.118 1.615 0.000) 2.664 15.003 ( 1.807 0.762 0.000) 1.961 15.066 ( -1.447 2.209 0.000) 2.641 15.105 ( 3.086 -2.404 0.000) 3.912 15.199 ( -2.018 -1.701 0.000) 2.639 ======================= Grid point 10 (8/36) ======================= q-point: (-0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 9.55e-07 9.55e-07 9.55e-07 9.55e-07 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( -4.456 14.021 0.000) 14.712 0.969 ( 4.456 14.021 0.000) 14.712 1.186 ( -16.398 6.324 0.000) 17.575 1.186 ( 16.398 6.324 0.000) 17.575 1.370 ( -10.162 -3.671 0.000) 10.805 1.370 ( 10.162 -3.671 0.000) 10.805 1.568 ( -1.298 -7.434 0.000) 7.546 1.568 ( 1.298 -7.434 0.000) 7.546 1.731 ( -3.107 -0.047 0.000) 3.107 1.731 ( 3.107 -0.047 0.000) 3.107 1.962 ( -5.696 -7.834 0.000) 9.686 1.962 ( 5.696 -7.834 0.000) 9.686 2.076 ( -11.718 3.655 0.000) 12.275 2.076 ( 11.718 3.655 0.000) 12.275 2.121 ( -6.073 -0.160 0.000) 6.075 2.121 ( 6.073 -0.160 0.000) 6.075 2.206 ( -0.066 3.966 0.000) 3.967 2.206 ( 0.066 3.966 0.000) 3.967 2.317 ( -2.135 2.970 0.000) 3.658 2.317 ( 2.135 2.970 0.000) 3.658 2.401 ( -4.973 2.243 0.000) 5.456 2.401 ( 4.973 2.243 0.000) 5.456 2.606 ( -2.709 -4.354 0.000) 5.128 2.606 ( 2.709 -4.354 0.000) 5.128 2.642 ( -4.456 1.431 0.000) 4.681 2.642 ( 4.456 1.431 0.000) 4.681 2.779 ( -2.968 0.549 0.000) 3.018 2.779 ( 2.968 0.549 0.000) 3.018 2.795 ( -6.182 -0.010 0.000) 6.182 2.795 ( 6.182 -0.010 0.000) 6.182 2.960 ( -3.924 -0.111 0.000) 3.926 2.960 ( 3.924 -0.111 0.000) 3.926 3.062 ( -1.401 -2.816 0.000) 3.145 3.062 ( 1.401 -2.816 0.000) 3.145 3.088 ( -0.410 -5.218 0.000) 5.234 3.088 ( 0.410 -5.218 0.000) 5.234 3.282 ( -2.800 4.478 0.000) 5.281 3.282 ( 2.800 4.478 0.000) 5.281 3.365 ( -4.479 3.606 0.000) 5.750 3.365 ( 4.479 3.606 0.000) 5.750 3.451 ( -1.836 -4.827 0.000) 5.165 3.451 ( 1.836 -4.827 0.000) 5.165 3.628 ( -2.991 -2.073 0.000) 3.639 3.628 ( 2.991 -2.073 0.000) 3.639 3.713 ( -4.092 2.788 0.000) 4.951 3.713 ( 4.092 2.788 0.000) 4.951 3.826 ( -0.807 5.993 0.000) 6.047 3.826 ( 0.807 5.993 0.000) 6.047 3.866 ( -2.369 2.754 0.000) 3.633 3.866 ( 2.369 2.754 0.000) 3.633 3.995 ( -2.979 -0.523 0.000) 3.025 3.995 ( 2.979 -0.523 0.000) 3.025 4.136 ( -4.823 0.743 0.000) 4.880 4.136 ( 4.823 0.743 0.000) 4.880 4.253 ( -0.173 -3.978 0.000) 3.981 4.253 ( 0.173 -3.978 0.000) 3.981 4.431 ( -3.457 0.580 0.000) 3.506 4.431 ( 3.457 0.580 0.000) 3.506 4.590 ( -5.341 -5.272 0.000) 7.505 4.590 ( 5.341 -5.272 0.000) 7.505 5.308 ( -0.964 -1.191 0.000) 1.532 5.308 ( 0.964 -1.191 0.000) 1.532 5.381 ( -1.984 -2.805 0.000) 3.435 5.381 ( 1.984 -2.805 0.000) 3.435 5.509 ( -1.254 2.479 0.000) 2.779 5.509 ( 1.254 2.479 0.000) 2.779 5.535 ( -3.014 0.916 0.000) 3.151 5.535 ( 3.014 0.916 0.000) 3.151 5.919 ( -1.760 0.484 0.000) 1.826 5.919 ( 1.760 0.484 0.000) 1.826 5.994 ( -1.851 -1.414 0.000) 2.330 5.994 ( 1.851 -1.414 0.000) 2.330 6.120 ( -1.754 0.328 0.000) 1.785 6.120 ( 1.754 0.328 0.000) 1.785 6.123 ( -1.585 3.080 0.000) 3.463 6.123 ( 1.585 3.080 0.000) 3.463 6.164 ( -0.589 -0.919 0.000) 1.091 6.164 ( 0.589 -0.919 0.000) 1.091 6.257 ( -0.477 -0.303 0.000) 0.565 6.257 ( 0.477 -0.303 0.000) 0.565 12.426 ( -0.121 0.141 0.000) 0.186 12.426 ( 0.121 0.141 0.000) 0.186 12.447 ( -0.436 -0.296 0.000) 0.527 12.447 ( 0.436 -0.296 0.000) 0.527 14.441 ( -1.087 2.108 0.000) 2.371 14.441 ( 1.087 2.108 0.000) 2.371 14.466 ( -1.250 -0.002 0.000) 1.250 14.466 ( 1.250 -0.002 0.000) 1.250 14.512 ( -2.029 -0.828 0.000) 2.192 14.512 ( 2.029 -0.828 0.000) 2.192 14.608 ( -0.822 0.284 0.000) 0.869 14.608 ( 0.822 0.284 0.000) 0.869 15.037 ( -1.776 1.604 0.000) 2.393 15.037 ( 1.776 1.604 0.000) 2.393 15.157 ( -2.556 -2.141 0.000) 3.334 15.157 ( 2.556 -2.141 0.000) 3.334 ======================= Grid point 14 (9/36) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 9.55e-07 9.55e-07 9.55e-07 9.55e-07 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.788 ( 0.000 23.806 0.000) 23.806 0.811 ( 0.000 20.807 0.000) 20.807 1.133 ( 0.000 2.572 0.000) 2.572 1.189 ( 0.000 -18.505 0.000) 18.505 1.307 ( 0.000 14.021 0.000) 14.021 1.398 ( 0.000 -3.025 0.000) 3.025 1.427 ( 0.000 9.119 0.000) 9.119 1.556 ( 0.000 -10.050 0.000) 10.050 1.641 ( 0.000 3.734 0.000) 3.734 1.724 ( 0.000 -6.118 0.000) 6.118 1.845 ( 0.000 10.270 0.000) 10.270 1.941 ( 0.000 -1.336 0.000) 1.336 2.012 ( 0.000 -4.866 0.000) 4.866 2.031 ( 0.000 -10.035 0.000) 10.035 2.089 ( 0.000 1.568 0.000) 1.568 2.142 ( 0.000 -7.162 0.000) 7.162 2.197 ( 0.000 1.914 0.000) 1.914 2.215 ( 0.000 1.798 0.000) 1.798 2.300 ( 0.000 -7.677 0.000) 7.677 2.309 ( 0.000 -5.312 0.000) 5.312 2.336 ( 0.000 1.537 0.000) 1.537 2.392 ( 0.000 -3.599 0.000) 3.599 2.577 ( 0.000 4.181 0.000) 4.181 2.614 ( 0.000 3.561 0.000) 3.561 2.647 ( 0.000 3.853 0.000) 3.853 2.674 ( 0.000 1.580 0.000) 1.580 2.757 ( 0.000 2.480 0.000) 2.480 2.831 ( 0.000 3.044 0.000) 3.044 2.884 ( 0.000 1.405 0.000) 1.405 2.912 ( 0.000 -10.085 0.000) 10.085 2.930 ( 0.000 -1.442 0.000) 1.442 2.939 ( 0.000 1.034 0.000) 1.034 2.955 ( 0.000 7.272 0.000) 7.272 3.082 ( 0.000 -5.357 0.000) 5.357 3.137 ( 0.000 -0.837 0.000) 0.837 3.140 ( 0.000 -1.422 0.000) 1.422 3.215 ( 0.000 0.659 0.000) 0.659 3.244 ( 0.000 -0.626 0.000) 0.626 3.317 ( 0.000 0.984 0.000) 0.984 3.339 ( 0.000 -1.454 0.000) 1.454 3.451 ( 0.000 2.709 0.000) 2.709 3.495 ( 0.000 0.133 0.000) 0.133 3.516 ( 0.000 -1.695 0.000) 1.695 3.581 ( 0.000 -8.175 0.000) 8.175 3.675 ( 0.000 1.136 0.000) 1.136 3.689 ( 0.000 -0.241 0.000) 0.241 3.825 ( 0.000 0.619 0.000) 0.619 3.857 ( 0.000 -1.942 0.000) 1.942 3.890 ( 0.000 3.724 0.000) 3.724 3.953 ( 0.000 -2.099 0.000) 2.099 4.011 ( 0.000 2.853 0.000) 2.853 4.011 ( 0.000 2.856 0.000) 2.856 4.144 ( 0.000 0.127 0.000) 0.127 4.168 ( 0.000 -2.531 0.000) 2.531 4.192 ( 0.000 5.603 0.000) 5.603 4.262 ( 0.000 0.778 0.000) 0.778 4.390 ( 0.000 2.101 0.000) 2.101 4.495 ( 0.000 -6.446 0.000) 6.446 4.570 ( 0.000 9.674 0.000) 9.674 4.747 ( 0.000 -8.498 0.000) 8.498 5.289 ( 0.000 -0.344 0.000) 0.344 5.289 ( 0.000 -0.119 0.000) 0.119 5.370 ( 0.000 0.543 0.000) 0.543 5.384 ( 0.000 -0.700 0.000) 0.700 5.528 ( 0.000 3.544 0.000) 3.544 5.534 ( 0.000 2.566 0.000) 2.566 5.570 ( 0.000 -1.210 0.000) 1.210 5.592 ( 0.000 -3.199 0.000) 3.199 5.873 ( 0.000 0.881 0.000) 0.881 5.893 ( 0.000 -1.130 0.000) 1.130 5.990 ( 0.000 0.752 0.000) 0.752 6.008 ( 0.000 -1.138 0.000) 1.138 6.088 ( 0.000 1.755 0.000) 1.755 6.123 ( 0.000 -1.736 0.000) 1.736 6.154 ( 0.000 3.365 0.000) 3.365 6.195 ( 0.000 0.748 0.000) 0.748 6.196 ( 0.000 0.255 0.000) 0.255 6.197 ( 0.000 -0.788 0.000) 0.788 6.198 ( 0.000 0.050 0.000) 0.050 6.228 ( 0.000 -2.773 0.000) 2.773 12.423 ( 0.000 -0.102 0.000) 0.102 12.423 ( 0.000 -0.119 0.000) 0.119 12.433 ( 0.000 0.532 0.000) 0.532 12.444 ( 0.000 -0.544 0.000) 0.544 14.358 ( 0.000 0.906 0.000) 0.906 14.374 ( 0.000 -0.676 0.000) 0.676 14.522 ( 0.000 3.189 0.000) 3.189 14.539 ( 0.000 0.977 0.000) 0.977 14.587 ( 0.000 4.634 0.000) 4.634 14.612 ( 0.000 0.330 0.000) 0.330 14.625 ( 0.000 -1.681 0.000) 1.681 14.686 ( 0.000 -5.453 0.000) 5.453 14.953 ( 0.000 -0.225 0.000) 0.225 14.969 ( 0.000 -2.097 0.000) 2.097 15.157 ( 0.000 3.314 0.000) 3.314 15.217 ( 0.000 -2.899 0.000) 2.899 ======================= Grid point 15 (10/36) ======================= q-point: ( 0.17 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 9.55e-07 9.55e-07 9.55e-07 9.55e-07 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.850 ( 6.790 15.664 0.000) 17.073 0.897 ( 8.897 18.826 0.000) 20.823 1.100 ( -1.963 -1.903 0.000) 2.735 1.227 ( 3.282 -10.498 0.000) 10.999 1.342 ( 3.938 7.300 0.000) 8.295 1.474 ( 6.527 4.352 0.000) 7.845 1.531 ( -3.063 -4.132 0.000) 5.144 1.541 ( 10.887 7.471 0.000) 13.203 1.655 ( 1.529 -0.815 0.000) 1.732 1.742 ( -0.691 -7.970 0.000) 8.000 1.879 ( 3.801 7.686 0.000) 8.575 1.884 ( -7.805 2.022 0.000) 8.063 1.920 ( -7.708 0.190 0.000) 7.710 2.014 ( 2.833 -4.445 0.000) 5.271 2.066 ( -2.273 -2.292 0.000) 3.228 2.140 ( 3.082 -10.875 0.000) 11.303 2.222 ( 0.980 4.007 0.000) 4.125 2.244 ( 0.931 -3.193 0.000) 3.326 2.265 ( -3.514 -5.126 0.000) 6.215 2.338 ( 2.286 -5.874 0.000) 6.303 2.374 ( 3.811 3.469 0.000) 5.153 2.439 ( 4.639 -3.358 0.000) 5.727 2.497 ( -5.166 7.422 0.000) 9.043 2.617 ( -2.135 4.317 0.000) 4.816 2.627 ( -1.775 -4.801 0.000) 5.118 2.652 ( -1.798 0.514 0.000) 1.870 2.784 ( 2.520 6.005 0.000) 6.512 2.818 ( -0.353 4.117 0.000) 4.132 2.904 ( -1.168 -1.995 0.000) 2.311 2.906 ( -0.171 -2.488 0.000) 2.494 2.913 ( 1.737 3.422 0.000) 3.837 2.964 ( 0.685 1.088 0.000) 1.286 2.972 ( 1.241 -4.206 0.000) 4.385 3.057 ( -2.945 -4.118 0.000) 5.062 3.113 ( -2.931 -0.475 0.000) 2.970 3.122 ( -1.631 -1.419 0.000) 2.162 3.231 ( 1.907 1.528 0.000) 2.444 3.270 ( 2.348 -1.106 0.000) 2.595 3.330 ( 1.195 0.006 0.000) 1.195 3.339 ( 0.242 -1.030 0.000) 1.058 3.454 ( 0.503 4.292 0.000) 4.321 3.501 ( 0.574 -0.458 0.000) 0.734 3.509 ( -0.425 -1.046 0.000) 1.129 3.590 ( 0.736 -7.542 0.000) 7.578 3.685 ( 1.516 2.512 0.000) 2.934 3.727 ( 3.699 -1.839 0.000) 4.131 3.840 ( 0.736 0.435 0.000) 0.855 3.868 ( 0.922 -2.466 0.000) 2.633 3.906 ( 1.584 3.788 0.000) 4.106 3.964 ( 1.224 -1.643 0.000) 2.049 3.973 ( -1.004 6.800 0.000) 6.873 4.076 ( 1.870 -0.588 0.000) 1.960 4.103 ( -6.554 7.532 0.000) 9.985 4.123 ( -2.420 0.875 0.000) 2.574 4.199 ( 4.775 -4.278 0.000) 6.411 4.241 ( -3.658 -5.812 0.000) 6.867 4.420 ( 2.696 3.869 0.000) 4.716 4.509 ( 0.818 -4.644 0.000) 4.716 4.543 ( -2.989 7.610 0.000) 8.176 4.683 ( -6.563 -7.081 0.000) 9.655 5.284 ( -0.181 0.143 0.000) 0.230 5.295 ( 0.333 -0.962 0.000) 1.018 5.371 ( -0.489 0.769 0.000) 0.911 5.387 ( 0.149 -0.796 0.000) 0.810 5.513 ( -1.293 2.755 0.000) 3.043 5.532 ( 0.430 3.254 0.000) 3.283 5.554 ( -1.330 -1.492 0.000) 1.999 5.588 ( -0.454 -2.629 0.000) 2.668 5.880 ( 0.809 0.883 0.000) 1.198 5.901 ( 0.978 -1.234 0.000) 1.575 5.983 ( -0.731 0.831 0.000) 1.107 6.004 ( -0.496 -1.314 0.000) 1.405 6.082 ( 0.050 1.681 0.000) 1.681 6.119 ( -0.173 -2.017 0.000) 2.024 6.155 ( 0.063 3.196 0.000) 3.196 6.184 ( -1.040 0.136 0.000) 1.049 6.192 ( -0.566 0.139 0.000) 0.582 6.206 ( 0.867 1.198 0.000) 1.479 6.225 ( 1.544 -0.697 0.000) 1.694 6.229 ( 0.127 -2.717 0.000) 2.720 12.423 ( 0.062 0.051 0.000) 0.081 12.426 ( 0.218 -0.276 0.000) 0.351 12.436 ( 0.213 0.506 0.000) 0.549 12.446 ( 0.180 -0.489 0.000) 0.521 14.374 ( 1.621 0.364 0.000) 1.661 14.384 ( 1.094 -0.562 0.000) 1.230 14.519 ( -0.252 3.287 0.000) 3.297 14.539 ( -0.134 1.166 0.000) 1.174 14.576 ( -1.144 4.375 0.000) 4.522 14.591 ( -2.580 -0.563 0.000) 2.641 14.600 ( -1.770 -1.462 0.000) 2.296 14.662 ( -2.243 -4.098 0.000) 4.672 14.974 ( 2.088 0.321 0.000) 2.112 14.998 ( 2.723 -2.270 0.000) 3.545 15.144 ( -1.312 3.038 0.000) 3.309 15.198 ( -1.801 -2.523 0.000) 3.099 ======================= Grid point 16 (11/36) ======================= q-point: ( 0.33 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 9.55e-07 9.55e-07 9.55e-07 9.55e-07 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.023 ( 11.202 4.280 0.000) 11.992 1.107 ( 12.855 14.228 0.000) 19.175 1.109 ( 3.196 -1.501 0.000) 3.531 1.255 ( -1.225 6.597 0.000) 6.710 1.450 ( -3.606 -3.468 0.000) 5.003 1.464 ( 7.246 -5.888 0.000) 9.337 1.544 ( 1.110 9.571 0.000) 9.635 1.622 ( -6.338 -1.402 0.000) 6.491 1.673 ( -13.128 8.001 0.000) 15.374 1.727 ( 2.836 -8.439 0.000) 8.903 1.760 ( 7.867 -5.412 0.000) 9.549 1.801 ( -6.434 -2.977 0.000) 7.090 1.995 ( 7.566 5.697 0.000) 9.471 2.060 ( 3.142 4.621 0.000) 5.588 2.126 ( 6.995 -6.355 0.000) 9.451 2.180 ( -3.486 -1.260 0.000) 3.707 2.220 ( 3.679 -5.545 0.000) 6.655 2.242 ( 0.322 5.907 0.000) 5.916 2.261 ( 1.746 -7.991 0.000) 8.180 2.365 ( -0.063 -5.238 0.000) 5.238 2.428 ( -1.081 7.304 0.000) 7.383 2.442 ( 1.833 8.325 0.000) 8.525 2.545 ( 6.120 -1.524 0.000) 6.307 2.564 ( -4.307 -6.415 0.000) 7.727 2.591 ( -1.058 1.430 0.000) 1.779 2.635 ( 2.190 -3.196 0.000) 3.874 2.801 ( -1.868 5.791 0.000) 6.085 2.823 ( 0.831 4.055 0.000) 4.140 2.870 ( -2.718 1.352 0.000) 3.036 2.904 ( 0.392 -2.930 0.000) 2.956 2.933 ( -5.810 -0.081 0.000) 5.811 2.960 ( 3.126 -0.343 0.000) 3.145 2.985 ( -3.637 -3.578 0.000) 5.102 2.988 ( 0.869 -3.187 0.000) 3.303 3.046 ( -3.179 1.146 0.000) 3.379 3.082 ( -2.753 -2.373 0.000) 3.635 3.278 ( 2.933 1.589 0.000) 3.336 3.318 ( 2.621 -2.103 0.000) 3.360 3.342 ( 0.084 0.238 0.000) 0.253 3.358 ( 1.096 -1.836 0.000) 2.138 3.469 ( 0.942 6.189 0.000) 6.260 3.493 ( -0.626 2.176 0.000) 2.264 3.531 ( 2.102 -2.052 0.000) 2.937 3.597 ( -0.304 -5.752 0.000) 5.760 3.733 ( 3.522 4.989 0.000) 6.107 3.815 ( 5.182 -2.725 0.000) 5.855 3.831 ( -1.556 2.003 0.000) 2.537 3.891 ( 1.434 -3.464 0.000) 3.749 3.936 ( 1.276 3.597 0.000) 3.817 3.953 ( -1.420 6.073 0.000) 6.237 3.984 ( -1.087 0.074 0.000) 1.090 4.029 ( 2.044 4.235 0.000) 4.703 4.044 ( -3.682 -2.845 0.000) 4.653 4.110 ( -0.165 7.156 0.000) 7.158 4.163 ( -3.516 -7.924 0.000) 8.669 4.286 ( 2.001 -8.707 0.000) 8.934 4.455 ( 0.685 2.355 0.000) 2.453 4.464 ( -5.088 5.314 0.000) 7.357 4.512 ( -0.409 -2.793 0.000) 2.823 4.551 ( -5.593 -5.061 0.000) 7.542 5.286 ( 0.447 0.260 0.000) 0.517 5.305 ( 0.902 -1.696 0.000) 1.921 5.341 ( -2.351 1.343 0.000) 2.707 5.373 ( -1.863 -1.881 0.000) 2.648 5.515 ( 1.389 1.808 0.000) 2.279 5.540 ( -0.033 -0.713 0.000) 0.713 5.541 ( 0.390 2.373 0.000) 2.405 5.574 ( -1.067 -1.227 0.000) 1.626 5.903 ( 1.615 1.037 0.000) 1.919 5.928 ( 1.847 -1.556 0.000) 2.415 5.963 ( -1.347 1.027 0.000) 1.694 5.989 ( -1.113 -1.620 0.000) 1.966 6.096 ( 1.356 1.122 0.000) 1.760 6.124 ( 0.769 -1.645 0.000) 1.816 6.154 ( -0.685 1.085 0.000) 1.283 6.161 ( -1.115 0.391 0.000) 1.181 6.181 ( -0.294 1.982 0.000) 2.004 6.209 ( -0.599 2.187 0.000) 2.268 6.233 ( 0.296 -2.384 0.000) 2.403 6.241 ( 0.265 -1.027 0.000) 1.061 12.426 ( 0.247 0.196 0.000) 0.315 12.431 ( 0.382 -0.387 0.000) 0.544 12.437 ( -0.177 0.525 0.000) 0.554 12.446 ( -0.198 -0.454 0.000) 0.495 14.413 ( 2.306 -0.142 0.000) 2.310 14.415 ( 2.455 -0.503 0.000) 2.506 14.506 ( -1.650 1.680 0.000) 2.355 14.524 ( -2.489 2.447 0.000) 3.491 14.536 ( -1.501 -0.578 0.000) 1.609 14.552 ( -1.235 3.932 0.000) 4.122 14.582 ( -0.053 -1.867 0.000) 1.867 14.621 ( -1.960 -2.646 0.000) 3.292 15.021 ( 2.784 1.200 0.000) 3.031 15.055 ( 3.236 -2.418 0.000) 4.039 15.113 ( -2.038 2.491 0.000) 3.218 15.159 ( -2.390 -2.338 0.000) 3.343 ======================= Grid point 17 (12/36) ======================= q-point: (-0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 9.55e-07 9.55e-07 9.55e-07 9.55e-07 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.180 ( -5.249 5.167 0.000) 7.366 1.180 ( 5.249 5.167 0.000) 7.366 1.236 ( -7.437 -2.199 0.000) 7.755 1.236 ( 7.437 -2.199 0.000) 7.755 1.426 ( -10.406 10.504 0.000) 14.786 1.426 ( 10.406 10.504 0.000) 14.786 1.556 ( -0.578 7.740 0.000) 7.761 1.556 ( 0.578 7.740 0.000) 7.761 1.643 ( -9.822 -8.848 0.000) 13.219 1.643 ( 9.822 -8.848 0.000) 13.219 1.788 ( -2.775 -11.318 0.000) 11.653 1.788 ( 2.775 -11.318 0.000) 11.653 2.107 ( -3.681 4.235 0.000) 5.611 2.107 ( 3.681 4.235 0.000) 5.611 2.185 ( -4.152 2.488 0.000) 4.841 2.185 ( 4.152 2.488 0.000) 4.841 2.224 ( -1.082 -0.483 0.000) 1.185 2.224 ( 1.082 -0.483 0.000) 1.185 2.339 ( -3.316 -7.631 0.000) 8.321 2.339 ( 3.316 -7.631 0.000) 8.321 2.437 ( -0.242 7.491 0.000) 7.495 2.437 ( 0.242 7.491 0.000) 7.495 2.529 ( -2.550 -2.586 0.000) 3.632 2.529 ( 2.550 -2.586 0.000) 3.632 2.695 ( -8.566 3.227 0.000) 9.153 2.695 ( 8.566 3.227 0.000) 9.153 2.759 ( -8.612 -2.512 0.000) 8.971 2.759 ( 8.612 -2.512 0.000) 8.971 2.850 ( -2.245 3.995 0.000) 4.583 2.850 ( 2.245 3.995 0.000) 4.583 2.926 ( -2.179 -3.905 0.000) 4.472 2.926 ( 2.179 -3.905 0.000) 4.472 3.008 ( -1.593 -0.732 0.000) 1.753 3.008 ( 1.593 -0.732 0.000) 1.753 3.024 ( -3.352 -1.889 0.000) 3.848 3.024 ( 3.352 -1.889 0.000) 3.848 3.326 ( -1.943 1.068 0.000) 2.217 3.326 ( 1.943 1.068 0.000) 2.217 3.357 ( -1.329 -2.754 0.000) 3.058 3.357 ( 1.329 -2.754 0.000) 3.058 3.483 ( -0.569 5.718 0.000) 5.746 3.483 ( 0.569 5.718 0.000) 5.746 3.573 ( -2.139 -3.618 0.000) 4.203 3.573 ( 2.139 -3.618 0.000) 4.203 3.794 ( -2.562 5.432 0.000) 6.006 3.794 ( 2.562 5.432 0.000) 6.006 3.889 ( -2.645 -1.833 0.000) 3.218 3.889 ( 2.645 -1.833 0.000) 3.218 3.941 ( -0.600 3.493 0.000) 3.544 3.941 ( 0.600 3.493 0.000) 3.544 3.985 ( -2.191 -0.466 0.000) 2.240 3.985 ( 2.191 -0.466 0.000) 2.240 4.091 ( -1.519 0.809 0.000) 1.721 4.091 ( 1.519 0.809 0.000) 1.721 4.197 ( -8.172 -5.837 0.000) 10.042 4.197 ( 8.172 -5.837 0.000) 10.042 4.441 ( -1.633 2.508 0.000) 2.993 4.441 ( 1.633 2.508 0.000) 2.993 4.507 ( -0.291 -3.581 0.000) 3.593 4.507 ( 0.291 -3.581 0.000) 3.593 5.303 ( -1.529 0.749 0.000) 1.703 5.303 ( 1.529 0.749 0.000) 1.703 5.333 ( -2.086 -2.202 0.000) 3.033 5.333 ( 2.086 -2.202 0.000) 3.033 5.543 ( -0.305 1.004 0.000) 1.050 5.543 ( 0.305 1.004 0.000) 1.050 5.548 ( -1.603 0.341 0.000) 1.639 5.548 ( 1.603 0.341 0.000) 1.639 5.935 ( -1.749 1.139 0.000) 2.087 5.935 ( 1.749 1.139 0.000) 2.087 5.962 ( -1.771 -1.711 0.000) 2.463 5.962 ( 1.771 -1.711 0.000) 2.463 6.126 ( -1.746 0.621 0.000) 1.853 6.126 ( 1.746 0.621 0.000) 1.853 6.143 ( -1.130 -1.114 0.000) 1.587 6.143 ( 1.130 -1.114 0.000) 1.587 6.191 ( -1.096 3.300 0.000) 3.478 6.191 ( 1.096 3.300 0.000) 3.478 6.239 ( -0.311 -1.724 0.000) 1.752 6.239 ( 0.311 -1.724 0.000) 1.752 12.431 ( -0.346 0.386 0.000) 0.518 12.431 ( 0.346 0.386 0.000) 0.518 12.440 ( -0.471 -0.442 0.000) 0.646 12.440 ( 0.471 -0.442 0.000) 0.646 14.460 ( -2.872 0.245 0.000) 2.883 14.460 ( 2.872 0.245 0.000) 2.883 14.467 ( -3.001 -0.411 0.000) 3.029 14.467 ( 3.001 -0.411 0.000) 3.029 14.535 ( -0.566 3.293 0.000) 3.341 14.535 ( 0.566 3.293 0.000) 3.341 14.593 ( -1.086 -2.087 0.000) 2.353 14.593 ( 1.086 -2.087 0.000) 2.353 15.070 ( -2.538 1.903 0.000) 3.172 15.070 ( 2.538 1.903 0.000) 3.172 15.111 ( -2.849 -2.395 0.000) 3.722 15.111 ( 2.849 -2.395 0.000) 3.722 ======================= Grid point 35 (13/36) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 9.55e-07 9.55e-07 9.55e-07 9.55e-07 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.385 ( 0.000 0.000 15.474) 15.474 0.436 ( 0.000 0.000 19.390) 19.390 0.787 ( 0.000 0.000 33.299) 33.299 0.921 ( 0.000 0.000 -5.418) 5.418 1.025 ( 0.000 0.000 4.278) 4.278 1.422 ( 0.000 0.000 -7.913) 7.913 1.568 ( 0.000 0.000 0.867) 0.867 1.622 ( 0.000 0.000 1.486) 1.486 1.658 ( 0.000 0.000 3.907) 3.907 1.807 ( 0.000 0.000 7.101) 7.101 1.936 ( 0.000 0.000 -10.921) 10.921 1.976 ( 0.000 0.000 0.040) 0.040 2.014 ( 0.000 0.000 2.649) 2.649 2.056 ( 0.000 0.000 -5.441) 5.441 2.059 ( 0.000 0.000 -2.719) 2.719 2.186 ( 0.000 0.000 8.128) 8.128 2.210 ( 0.000 0.000 -1.897) 1.897 2.243 ( 0.000 0.000 -0.465) 0.465 2.397 ( 0.000 0.000 1.411) 1.411 2.400 ( 0.000 0.000 -1.030) 1.030 2.420 ( 0.000 0.000 -1.360) 1.360 2.462 ( 0.000 0.000 0.337) 0.337 2.467 ( 0.000 0.000 -4.723) 4.723 2.578 ( 0.000 0.000 -3.659) 3.659 2.582 ( 0.000 0.000 -2.104) 2.104 2.586 ( 0.000 0.000 -0.320) 0.320 2.694 ( 0.000 0.000 2.327) 2.327 2.717 ( 0.000 0.000 4.138) 4.138 2.819 ( 0.000 0.000 2.872) 2.872 2.830 ( 0.000 0.000 0.774) 0.774 2.972 ( 0.000 0.000 -5.959) 5.959 2.975 ( 0.000 0.000 7.711) 7.711 3.016 ( 0.000 0.000 1.160) 1.160 3.122 ( 0.000 0.000 -1.252) 1.252 3.142 ( 0.000 0.000 0.558) 0.558 3.225 ( 0.000 0.000 5.591) 5.591 3.299 ( 0.000 0.000 6.332) 6.332 3.340 ( 0.000 0.000 3.440) 3.440 3.342 ( 0.000 0.000 5.528) 5.528 3.497 ( 0.000 0.000 6.022) 6.022 3.585 ( 0.000 0.000 -2.725) 2.725 3.591 ( 0.000 0.000 -1.129) 1.129 3.629 ( 0.000 0.000 -3.060) 3.060 3.647 ( 0.000 0.000 -0.410) 0.410 3.778 ( 0.000 0.000 -5.529) 5.529 3.780 ( 0.000 0.000 0.957) 0.957 3.796 ( 0.000 0.000 0.445) 0.445 3.818 ( 0.000 0.000 -3.193) 3.193 3.822 ( 0.000 0.000 0.819) 0.819 3.914 ( 0.000 0.000 -1.606) 1.606 3.960 ( 0.000 0.000 -1.973) 1.973 4.057 ( 0.000 0.000 -3.757) 3.757 4.079 ( 0.000 0.000 0.558) 0.558 4.097 ( 0.000 0.000 -5.056) 5.056 4.106 ( 0.000 0.000 -0.441) 0.441 4.311 ( 0.000 0.000 3.107) 3.107 4.361 ( 0.000 0.000 1.986) 1.986 4.389 ( 0.000 0.000 4.143) 4.143 4.595 ( 0.000 0.000 -6.240) 6.240 4.601 ( 0.000 0.000 -2.780) 2.780 5.360 ( 0.000 0.000 0.278) 0.278 5.360 ( 0.000 0.000 -2.078) 2.078 5.376 ( 0.000 0.000 -0.085) 0.085 5.380 ( 0.000 0.000 -1.208) 1.208 5.389 ( 0.000 0.000 -0.741) 0.741 5.411 ( 0.000 0.000 -0.764) 0.764 5.592 ( 0.000 0.000 0.631) 0.631 5.661 ( 0.000 0.000 -0.772) 0.772 5.854 ( 0.000 0.000 -0.121) 0.121 5.922 ( 0.000 0.000 -0.386) 0.386 5.979 ( 0.000 0.000 -0.026) 0.026 6.044 ( 0.000 0.000 1.463) 1.463 6.065 ( 0.000 0.000 1.086) 1.086 6.069 ( 0.000 0.000 -1.272) 1.272 6.141 ( 0.000 0.000 -1.073) 1.073 6.173 ( 0.000 0.000 -1.420) 1.420 6.183 ( 0.000 0.000 -0.189) 0.189 6.200 ( 0.000 0.000 1.177) 1.177 6.203 ( 0.000 0.000 -0.801) 0.801 6.283 ( 0.000 0.000 -0.531) 0.531 12.423 ( 0.000 0.000 0.108) 0.108 12.427 ( 0.000 0.000 -0.061) 0.061 12.433 ( 0.000 0.000 0.380) 0.380 12.455 ( 0.000 0.000 -0.034) 0.034 14.316 ( 0.000 0.000 -1.405) 1.405 14.386 ( 0.000 0.000 -0.661) 0.661 14.439 ( 0.000 0.000 -2.049) 2.049 14.489 ( 0.000 0.000 0.767) 0.767 14.521 ( 0.000 0.000 0.287) 0.287 14.563 ( 0.000 0.000 -0.747) 0.747 14.690 ( 0.000 0.000 4.384) 4.384 14.823 ( 0.000 0.000 -0.255) 0.255 14.977 ( 0.000 0.000 0.810) 0.810 15.056 ( 0.000 0.000 -0.933) 0.933 15.067 ( 0.000 0.000 1.552) 1.552 15.184 ( 0.000 0.000 -0.956) 0.956 ======================= Grid point 36 (14/36) ======================= q-point: ( 0.17 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 9.55e-07 9.55e-07 9.55e-07 9.55e-07 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.464 ( 7.496 0.000 8.283) 11.172 0.556 ( 12.410 0.000 15.585) 19.922 0.878 ( -3.558 0.000 -5.931) 6.916 1.069 ( 25.535 0.000 22.428) 33.986 1.112 ( 8.388 0.000 5.655) 10.116 1.531 ( 9.926 0.000 -6.926) 12.103 1.593 ( 1.556 0.000 1.758) 2.347 1.616 ( -0.653 0.000 1.226) 1.389 1.659 ( 1.051 0.000 3.142) 3.314 1.806 ( -3.591 0.000 0.546) 3.632 1.921 ( -2.770 0.000 -3.650) 4.582 1.923 ( -5.066 0.000 6.069) 7.905 1.993 ( 2.351 0.000 -6.910) 7.299 2.029 ( -0.845 0.000 -5.362) 5.428 2.073 ( 3.625 0.000 3.385) 4.960 2.095 ( -9.991 0.000 0.687) 10.014 2.201 ( 2.030 0.000 4.725) 5.142 2.364 ( 6.015 0.000 -0.927) 6.086 2.383 ( -2.889 0.000 -0.280) 2.902 2.418 ( 2.001 0.000 0.901) 2.195 2.421 ( -3.176 0.000 -0.421) 3.204 2.436 ( 2.540 0.000 0.879) 2.687 2.479 ( -3.001 0.000 -6.036) 6.741 2.525 ( 1.005 0.000 0.829) 1.303 2.630 ( 4.874 0.000 -1.986) 5.263 2.632 ( 1.519 0.000 -2.989) 3.353 2.714 ( 0.781 0.000 2.121) 2.260 2.724 ( 2.271 0.000 3.584) 4.243 2.790 ( -0.754 0.000 3.940) 4.012 2.866 ( 1.669 0.000 1.980) 2.590 2.966 ( -0.511 0.000 -6.258) 6.279 3.013 ( 2.622 0.000 2.774) 3.818 3.018 ( -0.898 0.000 -2.588) 2.740 3.122 ( 0.312 0.000 1.063) 1.107 3.163 ( 2.426 0.000 -0.960) 2.609 3.185 ( -5.836 0.000 6.692) 8.879 3.225 ( -5.415 0.000 5.394) 7.643 3.335 ( -0.791 0.000 7.161) 7.205 3.364 ( 2.050 0.000 2.398) 3.155 3.509 ( -0.664 0.000 4.363) 4.414 3.531 ( -3.029 0.000 -0.592) 3.087 3.589 ( 0.289 0.000 -2.734) 2.749 3.614 ( -3.262 0.000 1.082) 3.437 3.680 ( 0.027 0.000 -2.195) 2.196 3.701 ( -5.176 0.000 0.799) 5.238 3.750 ( -1.646 0.000 1.238) 2.060 3.759 ( -3.990 0.000 -5.305) 6.638 3.775 ( -0.444 0.000 0.799) 0.914 3.856 ( 4.397 0.000 1.174) 4.551 3.875 ( -4.256 0.000 -0.456) 4.281 3.925 ( -3.214 0.000 -1.888) 3.728 4.010 ( -2.355 0.000 0.615) 2.434 4.038 ( 6.285 0.000 -2.143) 6.640 4.104 ( -2.979 0.000 -3.203) 4.374 4.210 ( 3.045 0.000 -1.113) 3.242 4.273 ( 3.696 0.000 -0.658) 3.754 4.342 ( -1.979 0.000 1.842) 2.704 4.454 ( 2.866 0.000 2.131) 3.571 4.571 ( -3.166 0.000 -2.706) 4.164 4.750 ( 6.468 0.000 -9.361) 11.378 5.339 ( -1.403 0.000 0.171) 1.414 5.365 ( -1.173 0.000 -1.224) 1.695 5.373 ( 1.474 0.000 0.221) 1.491 5.393 ( 0.519 0.000 -0.443) 0.682 5.395 ( 1.974 0.000 -0.157) 1.980 5.423 ( 0.748 0.000 -0.762) 1.068 5.576 ( -1.732 0.000 0.597) 1.832 5.641 ( -2.088 0.000 -0.743) 2.216 5.868 ( 0.684 0.000 0.202) 0.713 5.913 ( 0.328 0.000 -0.386) 0.507 5.956 ( -1.064 0.000 -0.722) 1.286 6.051 ( 0.727 0.000 1.424) 1.599 6.054 ( -1.171 0.000 -1.296) 1.747 6.075 ( 0.741 0.000 0.896) 1.163 6.158 ( -1.346 0.000 -0.270) 1.373 6.171 ( 1.010 0.000 -1.237) 1.597 6.179 ( -0.343 0.000 -0.010) 0.343 6.196 ( -0.567 0.000 -0.486) 0.747 6.212 ( 1.007 0.000 0.096) 1.012 6.278 ( -0.492 0.000 -0.562) 0.747 12.421 ( -0.148 0.000 -0.061) 0.161 12.429 ( 0.118 0.000 0.117) 0.166 12.438 ( 0.422 0.000 0.264) 0.498 12.456 ( 0.052 0.000 -0.043) 0.067 14.334 ( 1.284 0.000 -3.205) 3.452 14.376 ( -0.959 0.000 -1.428) 1.720 14.435 ( -0.289 0.000 -1.792) 1.815 14.495 ( 0.569 0.000 0.689) 0.894 14.514 ( -0.980 0.000 -0.527) 1.113 14.558 ( -0.496 0.000 -0.609) 0.785 14.668 ( -1.603 0.000 4.561) 4.835 14.743 ( -4.944 0.000 3.776) 6.222 14.982 ( 0.620 0.000 0.657) 0.903 15.050 ( -0.588 0.000 -0.819) 1.008 15.091 ( 2.569 0.000 1.446) 2.948 15.221 ( 1.398 0.000 -1.444) 2.010 ======================= Grid point 37 (15/36) ======================= q-point: ( 0.33 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 9.55e-07 9.55e-07 9.55e-07 9.55e-07 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.615 ( 8.006 0.000 -0.824) 8.049 0.812 ( -3.533 0.000 -6.538) 7.431 0.842 ( 17.656 0.000 9.362) 19.985 1.304 ( 11.763 0.000 7.574) 13.991 1.455 ( -5.201 0.000 4.446) 6.842 1.578 ( -1.604 0.000 2.788) 3.216 1.625 ( 0.261 0.000 0.257) 0.366 1.648 ( 19.460 0.000 8.818) 21.364 1.704 ( 3.194 0.000 2.647) 4.148 1.818 ( 9.274 0.000 -8.249) 12.412 1.839 ( -5.258 0.000 0.459) 5.278 1.880 ( -11.620 0.000 2.856) 11.966 1.952 ( 2.763 0.000 -0.767) 2.867 2.021 ( 2.089 0.000 0.064) 2.090 2.071 ( 4.942 0.000 -8.132) 9.516 2.145 ( 3.203 0.000 4.484) 5.510 2.232 ( 1.102 0.000 4.294) 4.433 2.302 ( -5.826 0.000 -2.163) 6.215 2.370 ( -1.849 0.000 -0.305) 1.874 2.387 ( -3.464 0.000 5.062) 6.134 2.401 ( -3.638 0.000 -1.469) 3.923 2.423 ( -3.392 0.000 2.640) 4.298 2.528 ( 6.261 0.000 0.571) 6.287 2.573 ( 2.751 0.000 -2.865) 3.972 2.643 ( -0.436 0.000 -2.698) 2.733 2.700 ( 2.750 0.000 2.621) 3.799 2.736 ( 0.026 0.000 2.864) 2.864 2.800 ( 1.932 0.000 4.080) 4.514 2.801 ( 5.845 0.000 -0.081) 5.846 2.885 ( -0.160 0.000 4.012) 4.015 2.933 ( -6.662 0.000 -2.145) 6.999 2.962 ( -0.721 0.000 -4.772) 4.826 3.039 ( 1.219 0.000 -3.330) 3.546 3.080 ( -2.282 0.000 -0.643) 2.371 3.129 ( -0.605 0.000 1.337) 1.467 3.143 ( -4.471 0.000 3.419) 5.628 3.225 ( 4.047 0.000 -2.187) 4.600 3.317 ( -0.787 0.000 7.587) 7.628 3.372 ( -2.117 0.000 -1.169) 2.419 3.420 ( -6.329 0.000 6.737) 9.243 3.519 ( 2.146 0.000 3.118) 3.785 3.577 ( -0.343 0.000 -2.054) 2.083 3.590 ( -1.180 0.000 -3.583) 3.773 3.627 ( -3.254 0.000 2.354) 4.016 3.683 ( 1.058 0.000 0.359) 1.117 3.703 ( -1.517 0.000 -5.182) 5.399 3.756 ( 0.434 0.000 0.151) 0.459 3.766 ( -0.429 0.000 0.818) 0.924 3.818 ( -1.658 0.000 -2.752) 3.213 3.870 ( -3.075 0.000 -1.192) 3.298 3.973 ( 7.490 0.000 0.826) 7.535 3.977 ( -1.177 0.000 1.857) 2.199 4.035 ( -3.623 0.000 -2.838) 4.602 4.139 ( 3.024 0.000 -1.567) 3.406 4.267 ( 3.033 0.000 -1.809) 3.532 4.308 ( -0.308 0.000 0.718) 0.781 4.329 ( 1.107 0.000 -2.056) 2.335 4.488 ( -5.674 0.000 -2.463) 6.186 4.533 ( 6.005 0.000 2.393) 6.464 4.763 ( -3.616 0.000 -4.100) 5.467 5.326 ( 0.006 0.000 0.748) 0.748 5.346 ( -0.876 0.000 -0.497) 1.007 5.405 ( 0.794 0.000 -0.351) 0.868 5.413 ( 2.742 0.000 0.195) 2.748 5.429 ( -0.132 0.000 -0.646) 0.660 5.444 ( 3.272 0.000 -0.386) 3.295 5.532 ( -2.847 0.000 0.514) 2.894 5.588 ( -3.553 0.000 -0.647) 3.611 5.878 ( 0.943 0.000 -0.025) 0.943 5.935 ( -1.403 0.000 -0.674) 1.557 5.947 ( 2.454 0.000 -1.432) 2.841 6.026 ( -1.758 0.000 -1.519) 2.323 6.070 ( 1.309 0.000 1.286) 1.835 6.096 ( 1.553 0.000 0.784) 1.740 6.129 ( -1.729 0.000 0.538) 1.811 6.161 ( -1.602 0.000 0.156) 1.610 6.174 ( -0.015 0.000 0.083) 0.085 6.188 ( -0.476 0.000 0.047) 0.478 6.232 ( 1.087 0.000 -0.506) 1.199 6.267 ( -0.776 0.000 -0.633) 1.001 12.421 ( 0.193 0.000 -0.029) 0.195 12.429 ( -0.074 0.000 0.177) 0.192 12.446 ( 0.383 0.000 0.199) 0.432 12.456 ( -0.110 0.000 0.001) 0.110 14.349 ( 0.333 0.000 -4.153) 4.166 14.359 ( -0.690 0.000 -2.569) 2.660 14.433 ( 0.153 0.000 -2.081) 2.087 14.482 ( -2.254 0.000 -2.031) 3.034 14.509 ( 0.936 0.000 0.465) 1.045 14.545 ( -0.869 0.000 -0.269) 0.910 14.652 ( -0.036 0.000 4.367) 4.367 14.683 ( -1.892 0.000 4.323) 4.719 14.998 ( 0.986 0.000 0.288) 1.027 15.035 ( -0.938 0.000 -0.526) 1.075 15.144 ( 2.893 0.000 1.179) 3.124 15.221 ( -1.040 0.000 -0.032) 1.040 ======================= Grid point 38 (16/36) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 9.55e-07 9.55e-07 9.55e-07 9.55e-07 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.737 ( -5.129 0.000 -5.364) 7.421 0.737 ( 5.129 0.000 -5.364) 7.421 1.176 ( -18.053 0.000 5.416) 18.848 1.176 ( 18.053 0.000 5.416) 18.848 1.499 ( -8.022 0.000 5.873) 9.942 1.499 ( 8.022 0.000 5.873) 9.942 1.683 ( -7.766 0.000 1.079) 7.841 1.683 ( 7.766 0.000 1.079) 7.841 1.764 ( -3.423 0.000 2.630) 4.317 1.764 ( 3.423 0.000 2.630) 4.317 1.920 ( -3.805 0.000 -9.369) 10.112 1.920 ( 3.805 0.000 -9.369) 10.112 2.087 ( -6.845 0.000 6.053) 9.137 2.087 ( 6.845 0.000 6.053) 9.137 2.169 ( -10.711 0.000 4.945) 11.798 2.169 ( 10.711 0.000 4.945) 11.798 2.181 ( -6.755 0.000 -5.977) 9.020 2.181 ( 6.755 0.000 -5.977) 9.020 2.317 ( -7.491 0.000 6.541) 9.945 2.317 ( 7.491 0.000 6.541) 9.945 2.361 ( -0.832 0.000 -0.294) 0.882 2.361 ( 0.832 0.000 -0.294) 0.882 2.618 ( -2.074 0.000 -2.200) 3.024 2.618 ( 2.074 0.000 -2.200) 3.024 2.659 ( -6.813 0.000 3.485) 7.653 2.659 ( 6.813 0.000 3.485) 7.653 2.782 ( -4.974 0.000 0.660) 5.017 2.782 ( 4.974 0.000 0.660) 5.017 2.851 ( -3.006 0.000 3.438) 4.567 2.851 ( 3.006 0.000 3.438) 4.567 2.938 ( -3.575 0.000 -2.016) 4.104 2.938 ( 3.575 0.000 -2.016) 4.104 3.078 ( -1.791 0.000 -2.351) 2.955 3.078 ( 1.791 0.000 -2.351) 2.955 3.086 ( -3.391 0.000 -1.907) 3.890 3.086 ( 3.391 0.000 -1.907) 3.890 3.305 ( -4.423 0.000 -2.219) 4.949 3.305 ( 4.423 0.000 -2.219) 4.949 3.331 ( -2.899 0.000 7.161) 7.726 3.331 ( 2.899 0.000 7.161) 7.726 3.574 ( -2.980 0.000 4.052) 5.030 3.574 ( 2.980 0.000 4.052) 5.030 3.575 ( -0.259 0.000 -3.803) 3.812 3.575 ( 0.259 0.000 -3.803) 3.812 3.692 ( -0.660 0.000 -2.582) 2.665 3.692 ( 0.660 0.000 -2.582) 2.665 3.760 ( -0.241 0.000 0.558) 0.608 3.760 ( 0.241 0.000 0.558) 0.608 3.823 ( -1.798 0.000 -1.032) 2.073 3.823 ( 1.798 0.000 -1.032) 2.073 3.982 ( -1.834 0.000 -0.942) 2.061 3.982 ( 1.834 0.000 -0.942) 2.061 4.102 ( -5.789 0.000 0.460) 5.807 4.102 ( 5.789 0.000 0.460) 5.807 4.316 ( -2.064 0.000 -1.539) 2.575 4.316 ( 2.064 0.000 -1.539) 2.575 4.374 ( -6.177 0.000 -1.817) 6.439 4.374 ( 6.177 0.000 -1.817) 6.439 4.658 ( -7.010 0.000 0.033) 7.010 4.658 ( 7.010 0.000 0.033) 7.010 5.333 ( -0.580 0.000 0.276) 0.643 5.333 ( 0.580 0.000 0.276) 0.643 5.420 ( -0.748 0.000 -0.463) 0.880 5.420 ( 0.748 0.000 -0.463) 0.880 5.468 ( -2.884 0.000 0.151) 2.888 5.468 ( 2.884 0.000 0.151) 2.888 5.519 ( -3.568 0.000 -0.369) 3.587 5.519 ( 3.568 0.000 -0.369) 3.587 5.904 ( -1.749 0.000 -0.527) 1.826 5.904 ( 1.749 0.000 -0.527) 1.826 5.990 ( -2.164 0.000 -1.404) 2.579 5.990 ( 2.164 0.000 -1.404) 2.579 6.097 ( -1.679 0.000 1.008) 1.958 6.097 ( 1.679 0.000 1.008) 1.958 6.128 ( -1.836 0.000 0.490) 1.900 6.128 ( 1.836 0.000 0.490) 1.900 6.178 ( -0.485 0.000 0.347) 0.597 6.178 ( 0.485 0.000 0.347) 0.597 6.251 ( -0.950 0.000 -0.665) 1.159 6.251 ( 0.950 0.000 -0.665) 1.159 12.426 ( -0.276 0.000 0.094) 0.291 12.426 ( 0.276 0.000 0.094) 0.291 12.452 ( -0.277 0.000 0.116) 0.300 12.452 ( 0.277 0.000 0.116) 0.300 14.352 ( -0.174 0.000 -3.694) 3.698 14.352 ( 0.174 0.000 -3.694) 3.698 14.446 ( -1.370 0.000 -2.472) 2.826 14.446 ( 1.370 0.000 -2.472) 2.826 14.527 ( -1.031 0.000 0.126) 1.039 14.527 ( 1.031 0.000 0.126) 1.039 14.660 ( -0.788 0.000 4.243) 4.315 14.660 ( 0.788 0.000 4.243) 4.315 15.017 ( -1.063 0.000 -0.138) 1.072 15.017 ( 1.063 0.000 -0.138) 1.072 15.191 ( -2.150 0.000 0.736) 2.272 15.191 ( 2.150 0.000 0.736) 2.272 ======================= Grid point 42 (17/36) ======================= q-point: ( 0.00 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 9.55e-07 9.55e-07 9.55e-07 9.55e-07 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.429 ( 0.000 11.098 11.828) 16.219 0.491 ( 0.000 9.680 10.509) 14.288 1.002 ( 0.000 11.721 5.955) 13.147 1.107 ( 0.000 14.233 -3.484) 14.653 1.142 ( 0.000 14.886 17.253) 22.787 1.433 ( 0.000 1.978 -6.649) 6.937 1.561 ( 0.000 -7.519 5.014) 9.038 1.653 ( 0.000 -3.664 -4.215) 5.585 1.675 ( 0.000 0.479 2.677) 2.719 1.726 ( 0.000 -4.922 -1.220) 5.071 1.838 ( 0.000 -7.557 -3.552) 8.350 1.848 ( 0.000 -0.934 -2.272) 2.457 2.001 ( 0.000 -0.847 0.845) 1.197 2.070 ( 0.000 1.131 -4.890) 5.020 2.166 ( 0.000 1.742 -3.850) 4.226 2.206 ( 0.000 0.943 7.173) 7.234 2.207 ( 0.000 -0.049 -0.074) 0.089 2.289 ( 0.000 3.472 -2.334) 4.184 2.332 ( 0.000 -5.690 -5.926) 8.216 2.341 ( 0.000 -2.889 2.603) 3.888 2.398 ( 0.000 -4.386 2.038) 4.837 2.487 ( 0.000 2.850 1.102) 3.055 2.501 ( 0.000 2.169 -0.337) 2.195 2.554 ( 0.000 -0.362 -2.995) 3.016 2.632 ( 0.000 5.371 -0.013) 5.371 2.652 ( 0.000 0.760 -0.757) 1.072 2.727 ( 0.000 1.148 2.506) 2.756 2.734 ( 0.000 6.576 3.167) 7.299 2.812 ( 0.000 -1.009 2.836) 3.010 2.840 ( 0.000 1.533 -1.485) 2.135 2.911 ( 0.000 -2.051 2.056) 2.904 3.016 ( 0.000 -2.133 3.301) 3.931 3.047 ( 0.000 1.578 -3.885) 4.193 3.075 ( 0.000 -1.270 -2.200) 2.540 3.152 ( 0.000 -0.375 0.858) 0.936 3.234 ( 0.000 0.835 5.096) 5.164 3.276 ( 0.000 -1.127 5.413) 5.529 3.313 ( 0.000 -2.493 5.768) 6.284 3.342 ( 0.000 -1.078 1.927) 2.208 3.438 ( 0.000 -4.260 2.421) 4.900 3.526 ( 0.000 -5.717 -0.586) 5.747 3.534 ( 0.000 -0.800 -0.719) 1.076 3.653 ( 0.000 0.172 -0.373) 0.411 3.670 ( 0.000 0.663 -0.179) 0.686 3.693 ( 0.000 -3.738 -0.910) 3.847 3.704 ( 0.000 -12.417 4.638) 13.255 3.832 ( 0.000 1.051 -2.244) 2.478 3.843 ( 0.000 1.489 -1.854) 2.378 3.876 ( 0.000 -4.594 2.911) 5.438 3.883 ( 0.000 2.117 -3.004) 3.675 3.932 ( 0.000 2.171 -1.103) 2.435 3.956 ( 0.000 2.888 0.800) 2.997 4.103 ( 0.000 3.183 -4.109) 5.197 4.113 ( 0.000 2.027 0.177) 2.035 4.124 ( 0.000 1.608 -0.796) 1.795 4.231 ( 0.000 -0.603 0.026) 0.604 4.424 ( 0.000 -0.805 1.471) 1.677 4.433 ( 0.000 4.728 2.240) 5.232 4.573 ( 0.000 -2.920 -1.966) 3.520 4.720 ( 0.000 3.601 -9.495) 10.155 5.320 ( 0.000 -1.832 0.572) 1.919 5.331 ( 0.000 -1.385 0.259) 1.409 5.367 ( 0.000 -1.778 -0.243) 1.795 5.377 ( 0.000 -0.384 -1.473) 1.522 5.442 ( 0.000 3.725 -1.703) 4.096 5.445 ( 0.000 3.635 -0.847) 3.733 5.588 ( 0.000 -0.533 0.396) 0.665 5.640 ( 0.000 -2.122 -0.546) 2.192 5.855 ( 0.000 0.159 -0.186) 0.245 5.908 ( 0.000 -1.237 0.147) 1.246 5.973 ( 0.000 0.053 -0.504) 0.507 6.032 ( 0.000 -1.214 0.171) 1.226 6.068 ( 0.000 0.614 0.736) 0.959 6.090 ( 0.000 2.028 -0.603) 2.115 6.142 ( 0.000 0.128 -0.313) 0.338 6.166 ( 0.000 -0.616 -1.600) 1.715 6.171 ( 0.000 -0.695 -0.630) 0.938 6.208 ( 0.000 0.540 -0.495) 0.733 6.212 ( 0.000 0.861 1.322) 1.578 6.283 ( 0.000 -0.829 0.092) 0.834 12.425 ( 0.000 0.246 0.064) 0.254 12.426 ( 0.000 -0.097 -0.026) 0.100 12.431 ( 0.000 -0.234 0.350) 0.421 12.452 ( 0.000 -0.352 -0.054) 0.356 14.325 ( 0.000 0.921 -1.158) 1.479 14.390 ( 0.000 -0.025 0.750) 0.750 14.446 ( 0.000 1.185 -3.977) 4.150 14.499 ( 0.000 2.034 2.407) 3.151 14.525 ( 0.000 0.415 -0.075) 0.421 14.577 ( 0.000 1.068 -0.932) 1.417 14.719 ( 0.000 0.738 3.378) 3.457 14.794 ( 0.000 -2.681 0.869) 2.819 14.962 ( 0.000 -0.831 0.252) 0.869 15.019 ( 0.000 -2.748 -0.362) 2.771 15.100 ( 0.000 2.369 0.530) 2.428 15.206 ( 0.000 0.606 -2.583) 2.653 ======================= Grid point 43 (18/36) ======================= q-point: ( 0.17 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 9.55e-07 9.55e-07 9.55e-07 9.55e-07 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.534 ( 11.203 12.201 5.985) 17.612 0.689 ( 15.071 5.838 5.238) 16.990 0.996 ( -0.675 12.338 5.276) 13.436 1.055 ( 1.606 7.000 0.516) 7.201 1.360 ( 16.090 13.704 10.691) 23.685 1.474 ( 3.512 -1.312 -3.767) 5.314 1.586 ( 1.424 -5.736 3.976) 7.123 1.643 ( -0.119 0.659 2.551) 2.638 1.691 ( 2.581 -7.613 -3.417) 8.735 1.766 ( 2.698 0.750 0.324) 2.819 1.814 ( -1.820 -1.278 -3.497) 4.144 1.883 ( -1.714 -1.449 0.255) 2.259 1.906 ( -3.887 -4.064 1.736) 5.885 2.022 ( -1.534 1.335 0.293) 2.054 2.127 ( -1.736 0.824 -3.063) 3.616 2.182 ( -2.840 2.758 -1.489) 4.229 2.266 ( -1.354 5.331 1.566) 5.719 2.275 ( 1.848 -5.240 0.173) 5.559 2.334 ( -0.072 -3.363 0.041) 3.364 2.381 ( 3.440 -5.433 -4.212) 7.687 2.418 ( 0.843 -3.799 1.358) 4.122 2.445 ( -3.929 0.172 0.921) 4.039 2.498 ( 1.209 3.916 -0.358) 4.114 2.544 ( 1.416 1.530 1.908) 2.826 2.656 ( 0.607 1.857 -0.178) 1.962 2.680 ( 3.198 3.999 -2.651) 5.766 2.717 ( -0.151 1.715 3.424) 3.832 2.756 ( 1.392 4.034 2.083) 4.748 2.797 ( -1.585 -1.361 3.806) 4.341 2.867 ( 2.199 0.924 -0.714) 2.489 2.928 ( 1.117 -3.074 -0.268) 3.281 2.987 ( -1.675 -3.985 -0.326) 4.335 3.047 ( 0.096 4.624 -3.704) 5.926 3.107 ( 1.858 -2.740 0.061) 3.312 3.145 ( -2.145 -2.000 1.412) 3.255 3.199 ( -4.373 1.135 5.076) 6.796 3.249 ( -0.519 2.716 3.772) 4.677 3.317 ( -0.071 -2.064 6.635) 6.949 3.359 ( 1.816 -1.329 1.529) 2.721 3.426 ( -1.463 -4.258 1.087) 4.631 3.507 ( -1.531 -4.661 -0.748) 4.963 3.543 ( 0.552 -1.501 0.889) 1.830 3.608 ( -6.338 -5.249 4.979) 9.618 3.637 ( 0.111 1.259 0.775) 1.483 3.683 ( -0.128 -4.848 -2.307) 5.370 3.739 ( 3.647 -0.234 -0.674) 3.716 3.806 ( -1.384 3.137 -1.406) 3.706 3.831 ( -2.568 4.241 -1.794) 5.272 3.846 ( 0.331 2.913 -1.572) 3.326 3.908 ( -0.803 0.733 -1.370) 1.749 3.919 ( 0.254 0.412 0.225) 0.534 3.976 ( 2.212 -1.449 -1.622) 3.102 4.033 ( -2.454 2.304 0.183) 3.371 4.116 ( -2.585 0.592 -3.226) 4.176 4.227 ( 6.432 -0.200 -1.747) 6.668 4.274 ( 3.240 0.016 -0.970) 3.383 4.421 ( -1.739 3.908 1.797) 4.640 4.433 ( 0.835 0.006 1.810) 1.993 4.556 ( -1.636 -1.778 -1.974) 3.120 4.721 ( -0.606 -2.938 -6.989) 7.606 5.316 ( -0.669 -1.665 0.615) 1.896 5.330 ( 0.331 -1.954 0.243) 1.997 5.354 ( -1.040 -0.495 -0.801) 1.403 5.389 ( 0.922 -1.137 -0.879) 1.707 5.446 ( 0.727 2.988 -0.671) 3.148 5.454 ( 0.996 3.566 -0.692) 3.767 5.575 ( -1.260 -0.283 0.404) 1.353 5.625 ( -1.564 -1.617 -0.520) 2.309 5.866 ( 0.733 -0.056 0.112) 0.744 5.905 ( 0.555 -0.757 -0.451) 1.041 5.960 ( -0.941 0.441 -0.882) 1.363 6.027 ( -0.643 -1.441 -0.394) 1.626 6.070 ( 0.553 0.072 0.777) 0.956 6.090 ( 0.008 2.136 -0.266) 2.153 6.149 ( 0.002 -0.058 -0.043) 0.073 6.161 ( -0.470 -0.846 -1.259) 1.588 6.167 ( -0.319 -0.812 -0.715) 1.128 6.206 ( 0.077 1.191 0.125) 1.200 6.234 ( 1.233 0.901 0.396) 1.577 6.281 ( -0.280 -0.373 0.221) 0.516 12.422 ( -0.106 0.102 -0.034) 0.151 12.430 ( 0.137 0.131 0.109) 0.218 12.435 ( 0.389 -0.290 0.224) 0.534 12.453 ( 0.085 -0.311 -0.073) 0.331 14.337 ( 1.071 0.436 -2.377) 2.644 14.384 ( -0.570 0.393 -0.318) 0.761 14.438 ( -0.694 0.717 -3.448) 3.590 14.502 ( 0.054 1.584 1.502) 2.183 14.516 ( -0.797 0.309 -0.177) 0.873 14.573 ( -0.350 1.235 -0.634) 1.432 14.689 ( -2.494 0.119 3.270) 4.114 14.733 ( -4.487 -0.706 2.272) 5.078 14.980 ( 1.540 -0.158 0.611) 1.664 15.043 ( 1.990 -1.548 -0.573) 2.585 15.099 ( 0.194 1.582 1.104) 1.938 15.213 ( 0.179 -0.904 -1.475) 1.740 ======================= Grid point 44 (19/36) ======================= q-point: ( 0.33 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 9.55e-07 9.55e-07 9.55e-07 9.55e-07 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.748 ( 9.860 11.874 -2.230) 15.594 0.893 ( 3.563 8.591 -5.485) 10.797 1.017 ( 7.558 14.438 5.635) 17.243 1.201 ( 12.984 -5.889 6.543) 15.687 1.489 ( -4.347 -0.618 -0.246) 4.397 1.540 ( -2.704 0.531 2.793) 3.924 1.577 ( -3.927 -4.221 1.004) 5.852 1.663 ( 3.329 -2.592 3.261) 5.332 1.745 ( -6.739 -7.402 1.874) 10.184 1.783 ( 7.549 4.995 3.636) 9.755 1.827 ( 4.032 -7.471 -1.256) 8.582 1.860 ( 5.434 4.067 6.584) 9.456 1.919 ( 7.736 3.388 -2.841) 8.911 2.068 ( 2.824 -1.207 -3.417) 4.595 2.106 ( -2.622 0.925 -1.026) 2.964 2.123 ( -0.556 3.819 -4.761) 6.129 2.242 ( -3.685 -3.507 -0.004) 5.087 2.273 ( 1.294 2.640 2.245) 3.699 2.318 ( -1.911 -3.033 0.491) 3.618 2.358 ( -2.376 -1.953 1.029) 3.243 2.423 ( -0.787 -0.026 0.122) 0.797 2.472 ( 2.712 0.476 2.801) 3.928 2.543 ( 3.473 1.338 0.035) 3.721 2.591 ( 2.611 0.845 1.861) 3.316 2.660 ( 0.583 0.924 -0.321) 1.139 2.716 ( 0.940 2.739 -1.295) 3.172 2.746 ( -2.848 -5.740 5.277) 8.302 2.753 ( 1.883 0.766 2.035) 2.876 2.767 ( -0.529 1.627 -0.430) 1.765 2.905 ( 2.347 0.859 -0.892) 2.653 2.929 ( -2.148 0.121 0.038) 2.151 2.984 ( 0.365 -3.585 -1.555) 3.925 3.021 ( -6.143 -3.147 2.288) 7.271 3.042 ( -1.199 4.953 -0.062) 5.097 3.116 ( -0.022 -2.284 1.008) 2.497 3.172 ( -0.424 0.694 -1.229) 1.474 3.270 ( 2.348 4.267 0.725) 4.924 3.308 ( -0.513 -1.100 6.728) 6.837 3.375 ( -1.581 -0.607 0.493) 1.764 3.418 ( 1.439 -1.601 2.524) 3.317 3.462 ( -3.828 -2.917 0.841) 4.886 3.507 ( -2.445 -3.064 1.200) 4.100 3.571 ( 1.424 -1.538 -0.462) 2.147 3.631 ( -1.130 -0.860 -1.592) 2.134 3.699 ( 1.527 -0.547 1.175) 2.003 3.745 ( -2.399 3.192 -2.332) 4.624 3.789 ( -0.120 5.755 -1.690) 5.999 3.818 ( 0.748 4.771 -1.593) 5.085 3.867 ( -0.136 1.747 0.526) 1.829 3.883 ( -0.912 2.405 -2.031) 3.277 3.946 ( 2.782 -1.147 -1.858) 3.537 3.975 ( -1.134 0.315 0.363) 1.232 4.058 ( 1.488 -0.543 -0.032) 1.584 4.090 ( 3.275 -2.527 -2.180) 4.676 4.275 ( -1.622 -4.589 -1.775) 5.180 4.311 ( -1.412 2.187 -2.681) 3.737 4.368 ( -0.670 4.359 1.141) 4.555 4.457 ( -0.058 -1.497 0.034) 1.499 4.537 ( 1.216 -0.411 0.136) 1.291 4.682 ( -3.592 -7.380 -2.177) 8.491 5.308 ( -0.121 -1.496 0.544) 1.597 5.324 ( -1.012 -1.241 -0.644) 1.726 5.352 ( 1.028 -2.271 0.294) 2.510 5.397 ( -0.438 -2.182 -0.989) 2.436 5.476 ( 2.469 2.385 -0.111) 3.435 5.479 ( 1.643 3.292 -0.330) 3.694 5.547 ( -1.702 0.798 0.473) 1.939 5.586 ( -2.620 -0.304 -0.399) 2.667 5.880 ( 1.164 0.293 -0.192) 1.215 5.935 ( 1.602 -0.739 -0.914) 1.987 5.940 ( -0.702 0.200 -1.021) 1.255 6.009 ( -1.339 -1.424 -1.114) 2.250 6.087 ( 1.253 -0.352 0.222) 1.320 6.097 ( 0.887 1.611 0.124) 1.843 6.139 ( -1.196 0.743 -0.406) 1.466 6.145 ( -1.158 -0.940 -0.860) 1.722 6.166 ( 0.461 -0.381 0.627) 0.866 6.202 ( -0.747 1.530 0.809) 1.885 6.249 ( 0.636 0.868 0.178) 1.090 6.272 ( -0.601 0.261 0.332) 0.735 12.423 ( 0.184 0.159 -0.011) 0.244 12.430 ( -0.076 0.137 0.167) 0.229 12.442 ( 0.368 -0.356 0.170) 0.539 12.453 ( -0.125 -0.283 -0.036) 0.312 14.355 ( 0.791 0.569 -3.890) 4.010 14.373 ( -0.494 1.202 -2.446) 2.770 14.428 ( -0.238 -0.327 -2.785) 2.814 14.473 ( -2.426 -0.458 -2.277) 3.359 14.524 ( 1.093 1.470 1.865) 2.614 14.564 ( -0.751 1.637 -0.028) 1.802 14.653 ( -1.160 -0.863 3.403) 3.698 14.670 ( -2.237 -0.598 2.926) 3.731 15.010 ( 1.673 1.118 0.650) 2.115 15.058 ( -0.499 1.821 -0.552) 1.967 15.125 ( 2.429 -1.662 1.506) 3.306 15.203 ( -1.298 -1.781 0.005) 2.204 ======================= Grid point 45 (20/36) ======================= q-point: (-0.50 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 9.55e-07 9.55e-07 9.55e-07 9.55e-07 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.868 ( -3.867 11.778 -6.425) 13.962 0.868 ( 3.867 11.778 -6.425) 13.962 1.259 ( -15.429 7.987 4.462) 17.937 1.259 ( 15.429 7.987 4.462) 17.937 1.447 ( -10.743 -5.406 7.014) 13.923 1.447 ( 10.743 -5.406 7.014) 13.923 1.572 ( -3.637 -6.872 0.392) 7.784 1.572 ( 3.637 -6.872 0.392) 7.784 1.760 ( -3.895 0.260 1.655) 4.240 1.760 ( 3.895 0.260 1.655) 4.240 1.927 ( -4.469 -5.946 -3.215) 8.103 1.927 ( 4.469 -5.946 -3.215) 8.103 2.075 ( -3.662 -0.376 -3.854) 5.330 2.075 ( 3.662 -0.376 -3.854) 5.330 2.137 ( -0.507 2.246 -0.074) 2.303 2.137 ( 0.507 2.246 -0.074) 2.303 2.216 ( -8.880 0.718 4.039) 9.781 2.216 ( 8.880 0.718 4.039) 9.781 2.315 ( -3.795 1.884 0.556) 4.273 2.315 ( 3.795 1.884 0.556) 4.273 2.435 ( -4.984 3.598 2.534) 6.649 2.435 ( 4.984 3.598 2.534) 6.649 2.623 ( -1.096 -0.280 1.159) 1.620 2.623 ( 1.096 -0.280 1.159) 1.620 2.683 ( -3.809 0.839 3.913) 5.525 2.683 ( 3.809 0.839 3.913) 5.525 2.734 ( -0.836 -3.025 -2.421) 3.964 2.734 ( 0.836 -3.025 -2.421) 3.964 2.818 ( -5.258 -0.040 1.996) 5.625 2.818 ( 5.258 -0.040 1.996) 5.625 2.971 ( -3.272 -2.062 0.044) 3.868 2.971 ( 3.272 -2.062 0.044) 3.868 3.003 ( -2.217 0.459 -0.133) 2.268 3.003 ( 2.217 0.459 -0.133) 2.268 3.143 ( -2.357 0.210 -0.605) 2.443 3.143 ( 2.357 0.210 -0.605) 2.443 3.306 ( -1.206 1.182 2.013) 2.628 3.306 ( 1.206 1.182 2.013) 2.628 3.370 ( -3.137 2.657 1.446) 4.358 3.370 ( 3.137 2.657 1.446) 4.358 3.472 ( -2.081 -4.838 1.016) 5.364 3.472 ( 2.081 -4.838 1.016) 5.364 3.603 ( -1.780 -0.728 -2.115) 2.859 3.603 ( 1.780 -0.728 -2.115) 2.859 3.716 ( -0.649 2.359 0.494) 2.496 3.716 ( 0.649 2.359 0.494) 2.496 3.806 ( -1.540 5.118 -1.495) 5.550 3.806 ( 1.540 5.118 -1.495) 5.550 3.870 ( -0.514 3.185 -0.573) 3.277 3.870 ( 0.514 3.185 -0.573) 3.277 3.960 ( -0.913 -1.067 -1.670) 2.182 3.960 ( 0.913 -1.067 -1.670) 2.182 4.135 ( -3.203 0.140 -0.303) 3.221 4.135 ( 3.203 0.140 -0.303) 3.221 4.236 ( -1.421 -4.078 -1.481) 4.566 4.236 ( 1.421 -4.078 -1.481) 4.566 4.416 ( -3.333 1.684 -1.074) 3.886 4.416 ( 3.333 1.684 -1.074) 3.886 4.603 ( -4.578 -4.847 0.650) 6.699 4.603 ( 4.578 -4.847 0.650) 6.699 5.311 ( -0.435 -1.464 0.071) 1.529 5.311 ( 0.435 -1.464 0.071) 1.529 5.377 ( -1.472 -2.836 -0.403) 3.221 5.377 ( 1.472 -2.836 -0.403) 3.221 5.509 ( -1.160 2.439 -0.056) 2.701 5.509 ( 1.160 2.439 -0.056) 2.701 5.535 ( -2.448 1.201 -0.010) 2.727 5.535 ( 2.448 1.201 -0.010) 2.727 5.909 ( -1.771 0.476 -0.587) 1.925 5.909 ( 1.771 0.476 -0.587) 1.925 5.978 ( -2.018 -1.214 -1.208) 2.647 5.978 ( 2.018 -1.214 -1.208) 2.647 6.113 ( -1.362 0.183 -0.290) 1.405 6.113 ( 1.362 0.183 -0.290) 1.405 6.120 ( -1.359 0.131 -0.249) 1.388 6.120 ( 1.359 0.131 -0.249) 1.388 6.182 ( -1.169 0.966 1.206) 1.938 6.182 ( 1.169 0.966 1.206) 1.938 6.261 ( -0.620 0.585 0.182) 0.872 6.261 ( 0.620 0.585 0.182) 0.872 12.427 ( -0.255 0.146 0.100) 0.310 12.427 ( 0.255 0.146 0.100) 0.310 12.449 ( -0.319 -0.340 0.085) 0.474 12.449 ( 0.319 -0.340 0.085) 0.474 14.366 ( -0.412 1.304 -3.968) 4.197 14.366 ( 0.412 1.304 -3.968) 4.197 14.436 ( -1.312 -0.864 -2.609) 3.046 14.436 ( 1.312 -0.864 -2.609) 3.046 14.546 ( -1.168 1.641 0.956) 2.229 14.546 ( 1.168 1.641 0.956) 2.229 14.647 ( -0.449 -1.171 3.188) 3.426 14.647 ( 0.449 -1.171 3.188) 3.426 15.039 ( -1.393 1.976 0.223) 2.428 15.039 ( 1.393 1.976 0.223) 2.428 15.170 ( -2.210 -2.057 0.845) 3.135 15.170 ( 2.210 -2.057 0.845) 3.135 ======================= Grid point 49 (21/36) ======================= q-point: ( 0.00 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 9.55e-07 9.55e-07 9.55e-07 9.55e-07 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.746 ( 0.000 18.342 0.075) 18.343 0.780 ( 0.000 16.930 -0.259) 16.932 1.130 ( 0.000 -3.440 -5.398) 6.401 1.154 ( 0.000 -12.768 -0.507) 12.778 1.323 ( 0.000 3.160 1.706) 3.591 1.502 ( 0.000 -10.296 -5.430) 11.641 1.528 ( 0.000 9.381 5.189) 10.720 1.553 ( 0.000 10.538 11.280) 15.437 1.626 ( 0.000 1.566 1.435) 2.124 1.688 ( 0.000 -5.321 -2.463) 5.863 1.816 ( 0.000 6.596 -0.261) 6.601 1.904 ( 0.000 0.402 -3.035) 3.062 1.944 ( 0.000 -1.120 -2.138) 2.413 2.083 ( 0.000 0.869 -2.785) 2.917 2.103 ( 0.000 -6.989 4.998) 8.592 2.131 ( 0.000 -7.325 -4.684) 8.694 2.186 ( 0.000 -1.276 0.684) 1.447 2.239 ( 0.000 -7.361 2.115) 7.659 2.308 ( 0.000 0.504 3.857) 3.889 2.313 ( 0.000 0.081 -0.540) 0.546 2.388 ( 0.000 4.956 4.863) 6.943 2.468 ( 0.000 -3.183 3.699) 4.880 2.557 ( 0.000 3.911 -1.445) 4.170 2.594 ( 0.000 1.453 -1.757) 2.280 2.716 ( 0.000 1.736 4.315) 4.651 2.716 ( 0.000 4.774 1.911) 5.142 2.772 ( 0.000 -0.168 1.830) 1.837 2.772 ( 0.000 4.119 -4.181) 5.869 2.844 ( 0.000 0.677 -1.282) 1.450 2.875 ( 0.000 1.188 -1.007) 1.558 2.879 ( 0.000 -1.019 0.095) 1.024 2.915 ( 0.000 -8.864 -0.622) 8.886 3.036 ( 0.000 6.039 1.781) 6.297 3.127 ( 0.000 -0.645 2.096) 2.193 3.127 ( 0.000 0.237 -0.336) 0.411 3.193 ( 0.000 -8.114 3.621) 8.886 3.261 ( 0.000 0.969 1.926) 2.156 3.271 ( 0.000 -0.156 3.515) 3.519 3.344 ( 0.000 1.157 1.085) 1.586 3.376 ( 0.000 -2.301 1.156) 2.575 3.476 ( 0.000 1.177 2.856) 3.089 3.522 ( 0.000 -0.615 1.424) 1.551 3.542 ( 0.000 -3.472 2.945) 4.553 3.566 ( 0.000 -6.226 -1.569) 6.420 3.684 ( 0.000 0.489 -0.027) 0.490 3.684 ( 0.000 0.385 0.940) 1.016 3.822 ( 0.000 -0.137 -0.034) 0.141 3.838 ( 0.000 -1.280 -1.044) 1.652 3.865 ( 0.000 1.552 -2.209) 2.700 3.894 ( 0.000 -0.714 -4.216) 4.276 4.009 ( 0.000 3.439 -0.772) 3.525 4.026 ( 0.000 2.585 1.330) 2.907 4.116 ( 0.000 -0.973 -4.191) 4.303 4.126 ( 0.000 -1.201 -1.098) 1.627 4.185 ( 0.000 5.059 -0.576) 5.092 4.249 ( 0.000 -0.062 -1.210) 1.211 4.413 ( 0.000 1.587 1.890) 2.468 4.492 ( 0.000 -5.032 -0.271) 5.039 4.557 ( 0.000 7.366 -1.165) 7.458 4.688 ( 0.000 -5.436 -4.845) 7.282 5.302 ( 0.000 -0.109 0.773) 0.780 5.310 ( 0.000 -0.791 0.917) 1.211 5.355 ( 0.000 0.300 -1.276) 1.311 5.366 ( 0.000 -0.689 -1.500) 1.651 5.509 ( 0.000 2.869 -1.642) 3.306 5.511 ( 0.000 2.994 -1.125) 3.198 5.569 ( 0.000 -1.218 -0.162) 1.229 5.589 ( 0.000 -2.936 -0.341) 2.955 5.864 ( 0.000 0.800 -0.214) 0.828 5.884 ( 0.000 -1.218 -0.090) 1.221 5.983 ( 0.000 0.890 -0.725) 1.148 6.005 ( 0.000 -1.420 -0.485) 1.500 6.088 ( 0.000 1.413 0.084) 1.415 6.112 ( 0.000 -0.550 -1.005) 1.146 6.146 ( 0.000 0.273 -0.449) 0.526 6.154 ( 0.000 -0.551 -1.786) 1.869 6.183 ( 0.000 2.379 -0.049) 2.380 6.216 ( 0.000 -0.100 -0.092) 0.136 6.226 ( 0.000 0.527 1.440) 1.533 6.249 ( 0.000 -2.303 1.271) 2.630 12.425 ( 0.000 -0.012 0.103) 0.103 12.426 ( 0.000 -0.175 0.258) 0.311 12.433 ( 0.000 0.481 -0.024) 0.482 12.443 ( 0.000 -0.543 -0.069) 0.547 14.348 ( 0.000 1.455 -0.476) 1.531 14.376 ( 0.000 -1.282 0.490) 1.372 14.489 ( 0.000 2.817 -4.706) 5.485 14.527 ( 0.000 -0.733 -2.462) 2.569 14.554 ( 0.000 2.820 2.059) 3.491 14.585 ( 0.000 -0.498 0.166) 0.525 14.717 ( 0.000 0.000 4.080) 4.080 14.741 ( 0.000 -2.405 3.012) 3.855 14.952 ( 0.000 -0.087 -0.100) 0.133 14.968 ( 0.000 -1.994 -0.157) 2.001 15.149 ( 0.000 2.590 -0.418) 2.623 15.192 ( 0.000 -1.744 -1.632) 2.389 ======================= Grid point 50 (22/36) ======================= q-point: ( 0.17 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 9.55e-07 9.55e-07 9.55e-07 9.55e-07 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.807 ( 6.966 12.897 0.026) 14.658 0.874 ( 8.460 12.682 -1.189) 15.291 1.091 ( 0.659 -1.464 -1.233) 2.025 1.279 ( 8.862 -12.224 -1.496) 15.173 1.298 ( -1.528 8.591 1.161) 8.803 1.502 ( -0.744 -8.223 -2.603) 8.657 1.539 ( 1.445 8.439 3.635) 9.301 1.610 ( 1.531 2.340 -2.972) 4.080 1.663 ( 6.066 -0.133 6.485) 8.881 1.732 ( 2.305 -6.258 0.741) 6.710 1.797 ( -1.973 5.022 -1.193) 5.526 1.877 ( -2.233 -0.375 1.115) 2.524 1.990 ( 4.504 7.858 2.622) 9.429 2.039 ( -2.918 0.792 -2.483) 3.912 2.081 ( -1.561 -2.499 -0.254) 2.958 2.168 ( 1.401 -5.682 0.439) 5.869 2.180 ( 2.201 -6.350 0.164) 6.722 2.240 ( -1.071 -3.814 -0.410) 3.983 2.296 ( -0.007 -0.021 3.404) 3.404 2.337 ( 2.276 -2.131 1.088) 3.302 2.405 ( 1.854 5.273 3.105) 6.394 2.472 ( -1.590 1.363 0.873) 2.269 2.513 ( -1.203 0.235 0.814) 1.471 2.575 ( -1.627 -0.771 -2.134) 2.792 2.684 ( -2.106 1.080 2.906) 3.748 2.711 ( -2.992 -2.642 4.694) 6.161 2.772 ( -0.163 2.614 -1.749) 3.149 2.801 ( 3.149 6.328 -0.292) 7.074 2.822 ( -1.447 -0.087 -2.629) 3.002 2.872 ( 0.265 -0.415 -0.652) 0.817 2.903 ( 2.249 -0.011 -0.076) 2.250 2.939 ( 1.389 -3.192 -0.337) 3.498 3.036 ( -0.595 0.906 2.381) 2.616 3.090 ( -2.790 -1.972 -0.632) 3.475 3.137 ( -0.219 1.385 3.840) 4.088 3.189 ( -0.541 -3.865 3.425) 5.193 3.265 ( 0.929 0.379 1.793) 2.055 3.291 ( 1.531 -0.089 2.575) 2.997 3.349 ( 0.461 0.436 0.886) 1.090 3.369 ( -0.693 -1.888 0.990) 2.242 3.460 ( -0.925 0.961 1.409) 1.940 3.511 ( -1.243 -3.401 0.946) 3.743 3.531 ( 0.558 0.504 1.673) 1.834 3.589 ( 1.247 -5.171 -0.122) 5.321 3.683 ( 1.116 2.613 0.000) 2.842 3.723 ( 3.069 -1.475 -0.172) 3.409 3.840 ( 0.895 0.383 -0.004) 0.973 3.862 ( 0.271 -0.808 -1.635) 1.844 3.868 ( 2.321 0.551 -1.845) 3.016 3.897 ( 0.754 0.104 -4.048) 4.119 3.987 ( -0.991 5.263 -0.019) 5.356 4.055 ( -0.078 4.888 -1.474) 5.106 4.076 ( -3.398 -0.231 -2.108) 4.006 4.131 ( -2.922 4.195 -0.198) 5.116 4.173 ( 3.239 -4.718 -1.153) 5.838 4.240 ( -1.312 -4.530 -0.540) 4.747 4.432 ( 1.769 2.627 1.139) 3.365 4.501 ( 0.608 -3.749 -0.542) 3.836 4.535 ( -2.411 5.981 -0.802) 6.498 4.643 ( -4.592 -5.090 -3.513) 7.703 5.297 ( -0.520 -0.233 0.611) 0.836 5.304 ( -0.352 -0.874 0.352) 1.006 5.355 ( -0.379 0.554 -1.269) 1.436 5.370 ( 0.086 -0.920 -1.391) 1.670 5.503 ( -0.171 2.646 -0.683) 2.738 5.515 ( 0.452 2.312 -0.965) 2.545 5.562 ( -0.603 -0.751 0.253) 0.996 5.585 ( -0.382 -2.367 -0.292) 2.415 5.871 ( 0.735 0.626 -0.184) 0.983 5.887 ( 0.692 -1.000 -0.401) 1.281 5.974 ( -0.865 0.996 -0.845) 1.566 5.998 ( -0.771 -1.482 -0.680) 1.803 6.083 ( -0.116 1.225 0.074) 1.232 6.106 ( -0.375 -0.724 -0.943) 1.247 6.144 ( -0.375 -0.158 -1.182) 1.250 6.151 ( -0.461 -0.657 -1.656) 1.840 6.185 ( 0.349 2.902 0.695) 3.004 6.227 ( 0.926 -0.014 0.168) 0.941 6.238 ( 0.691 0.076 1.310) 1.483 6.258 ( 0.822 -1.554 1.367) 2.227 12.424 ( 0.032 0.145 0.106) 0.182 12.428 ( 0.182 -0.294 0.220) 0.410 12.436 ( 0.225 0.420 -0.052) 0.479 12.445 ( 0.162 -0.485 -0.099) 0.521 14.353 ( 0.540 1.163 -1.213) 1.765 14.376 ( 0.101 -1.067 -0.207) 1.091 14.473 ( -1.614 2.472 -4.570) 5.440 14.509 ( -1.940 -0.956 -3.129) 3.804 14.555 ( 0.235 2.724 2.147) 3.476 14.586 ( 0.139 -0.342 0.511) 0.631 14.681 ( -3.017 0.198 3.537) 4.654 14.707 ( -3.045 -1.977 2.244) 4.268 14.981 ( 2.670 0.420 0.633) 2.776 15.003 ( 3.132 -1.965 0.405) 3.719 15.142 ( -0.795 2.461 -0.045) 2.587 15.185 ( -0.791 -1.994 -0.938) 2.341 ======================= Grid point 51 (23/36) ======================= q-point: ( 0.33 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 9.55e-07 9.55e-07 9.55e-07 9.55e-07 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.967 ( 8.872 8.273 -2.273) 12.342 1.042 ( 9.361 2.227 -1.619) 9.757 1.166 ( 5.246 7.400 -0.803) 9.106 1.289 ( 2.362 9.348 3.241) 10.172 1.419 ( -0.893 -9.317 -1.592) 9.494 1.482 ( 4.977 -5.152 1.044) 7.239 1.555 ( 0.130 3.692 0.767) 3.773 1.618 ( -4.599 -1.507 -1.704) 5.131 1.675 ( -3.730 2.484 -0.822) 4.557 1.709 ( -0.587 -4.424 1.602) 4.742 1.803 ( 0.465 -4.531 3.385) 5.675 1.847 ( -3.182 -2.027 4.114) 5.582 2.010 ( 2.715 2.866 -0.559) 3.987 2.084 ( 2.327 1.332 -0.084) 2.682 2.122 ( 5.120 0.615 -3.000) 5.966 2.150 ( 1.246 2.007 1.169) 2.635 2.205 ( -2.019 -0.450 -1.381) 2.487 2.254 ( 2.897 -6.402 -1.568) 7.200 2.345 ( 2.151 3.070 5.884) 6.977 2.350 ( -1.785 3.119 -1.633) 3.948 2.419 ( 2.928 1.868 0.981) 3.610 2.485 ( 3.165 3.738 3.096) 5.795 2.520 ( -1.087 -6.234 -1.382) 6.477 2.579 ( 3.888 -2.447 0.847) 4.671 2.643 ( -3.594 -1.934 4.247) 5.889 2.651 ( 0.100 -1.817 2.797) 3.336 2.770 ( -0.227 2.150 -1.792) 2.808 2.792 ( -1.579 0.134 -1.138) 1.951 2.833 ( -0.239 4.721 -0.648) 4.771 2.889 ( 0.752 -1.489 -0.875) 1.884 2.925 ( -1.047 -0.642 0.250) 1.253 2.954 ( -1.917 -0.798 2.885) 3.555 2.998 ( -1.972 1.457 1.340) 2.794 3.049 ( 1.192 -3.316 1.492) 3.827 3.115 ( -2.355 3.001 4.996) 6.286 3.168 ( -2.185 -2.126 3.405) 4.570 3.290 ( 1.784 0.865 1.744) 2.640 3.324 ( 1.919 -1.011 0.644) 2.263 3.351 ( -0.560 -0.382 -0.415) 0.795 3.364 ( 0.059 -2.365 -0.160) 2.371 3.459 ( 0.992 3.346 0.701) 3.559 3.508 ( 0.195 0.500 1.386) 1.486 3.541 ( 0.912 -0.460 0.522) 1.147 3.595 ( -0.683 -3.718 -0.286) 3.791 3.727 ( 3.336 3.472 -0.331) 4.827 3.782 ( 2.472 -0.629 -1.828) 3.138 3.844 ( 0.075 1.263 -0.807) 1.500 3.865 ( 0.462 -0.519 -2.352) 2.453 3.921 ( 2.288 -0.336 -0.650) 2.402 3.923 ( 1.769 1.008 -2.571) 3.280 3.969 ( -0.519 4.079 -1.327) 4.321 3.989 ( -3.338 4.467 -0.484) 5.597 4.064 ( 0.834 -1.824 -0.758) 2.144 4.096 ( -1.397 7.227 -1.020) 7.431 4.148 ( -3.756 -7.761 -0.840) 8.663 4.260 ( 0.031 -7.542 -2.424) 7.922 4.451 ( -0.719 3.165 0.143) 3.249 4.477 ( -2.286 3.567 0.669) 4.290 4.508 ( 0.056 -2.435 -0.169) 2.442 4.555 ( -3.617 -4.785 -0.143) 6.000 5.291 ( 0.045 -0.046 0.231) 0.239 5.304 ( 0.372 -1.149 -0.326) 1.251 5.334 ( -1.632 0.532 -0.503) 1.789 5.358 ( -1.447 -1.789 -1.185) 2.588 5.516 ( 1.523 1.756 0.085) 2.326 5.528 ( 0.964 1.284 -0.424) 1.661 5.554 ( -0.335 0.367 0.474) 0.686 5.573 ( -0.945 -1.045 -0.126) 1.414 5.891 ( 1.527 0.898 -0.455) 1.829 5.913 ( 1.917 -1.297 -0.737) 2.429 5.954 ( -1.362 1.052 -0.814) 1.904 5.979 ( -1.281 -1.551 -0.886) 2.198 6.090 ( 0.802 0.661 -0.489) 1.149 6.105 ( 0.340 -0.598 -1.083) 1.283 6.131 ( -1.039 -0.262 -1.473) 1.822 6.136 ( -0.989 -0.710 -1.533) 1.957 6.199 ( 1.104 3.009 1.604) 3.584 6.238 ( -0.222 1.752 1.212) 2.142 6.246 ( 0.537 -1.305 1.025) 1.744 6.266 ( -0.091 -0.917 1.377) 1.657 12.427 ( 0.253 0.269 0.087) 0.380 12.433 ( 0.262 -0.230 0.167) 0.387 12.438 ( -0.042 0.240 -0.003) 0.244 12.446 ( -0.141 -0.450 -0.068) 0.476 14.369 ( 1.176 0.834 -2.815) 3.162 14.383 ( 0.783 -0.431 -1.829) 2.036 14.437 ( -2.047 1.398 -4.336) 4.995 14.462 ( -2.861 -0.935 -3.580) 4.677 14.564 ( 0.757 2.388 2.234) 3.357 14.590 ( 0.237 0.379 0.754) 0.876 14.631 ( -2.068 -0.292 3.122) 3.756 14.653 ( -2.525 -1.561 1.663) 3.402 15.034 ( 2.844 1.355 1.090) 3.333 15.064 ( 3.101 -1.562 0.621) 3.527 15.121 ( -1.373 1.764 0.751) 2.358 15.162 ( -1.723 -2.280 0.141) 2.861 ======================= Grid point 52 (24/36) ======================= q-point: (-0.50 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 9.55e-07 9.55e-07 9.55e-07 9.55e-07 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.099 ( -5.025 10.919 -4.266) 12.754 1.099 ( 5.025 10.919 -4.266) 12.754 1.278 ( -10.096 -8.501 1.902) 13.335 1.278 ( 10.096 -8.501 1.902) 13.335 1.450 ( -11.017 8.406 1.073) 13.899 1.450 ( 11.017 8.406 1.073) 13.899 1.564 ( -2.220 3.434 0.672) 4.144 1.564 ( 2.220 3.434 0.672) 4.144 1.678 ( -7.499 -5.448 2.459) 9.589 1.678 ( 7.499 -5.448 2.459) 9.589 1.794 ( -3.048 -8.320 2.075) 9.100 1.794 ( 3.048 -8.320 2.075) 9.100 2.076 ( -2.697 3.126 -2.172) 4.665 2.076 ( 2.697 3.126 -2.172) 4.665 2.162 ( -2.154 -3.039 -2.314) 4.385 2.162 ( 2.154 -3.039 -2.314) 4.385 2.254 ( -5.404 4.899 -0.879) 7.347 2.254 ( 5.404 4.899 -0.879) 7.347 2.341 ( -4.816 -2.072 -1.444) 5.438 2.341 ( 4.816 -2.072 -1.444) 5.438 2.477 ( -3.016 2.758 3.740) 5.540 2.477 ( 3.016 2.758 3.740) 5.540 2.549 ( -4.373 -4.590 2.710) 6.894 2.549 ( 4.373 -4.590 2.710) 6.894 2.713 ( -6.011 2.209 2.120) 6.746 2.713 ( 6.011 2.209 2.120) 6.746 2.736 ( -4.200 0.261 -0.207) 4.213 2.736 ( 4.200 0.261 -0.207) 4.213 2.842 ( -3.227 2.368 0.976) 4.119 2.842 ( 3.227 2.368 0.976) 4.119 2.901 ( -0.572 -3.601 -0.123) 3.649 2.901 ( 0.572 -3.601 -0.123) 3.649 3.051 ( -4.107 2.940 3.532) 6.163 3.051 ( 4.107 2.940 3.532) 6.163 3.108 ( -3.888 -2.884 3.370) 5.899 3.108 ( 3.888 -2.884 3.370) 5.899 3.327 ( -1.897 0.791 0.157) 2.061 3.327 ( 1.897 0.791 0.157) 2.061 3.354 ( -1.197 -2.567 -0.519) 2.880 3.354 ( 1.197 -2.567 -0.519) 2.880 3.491 ( -1.917 4.805 0.991) 5.267 3.491 ( 1.917 4.805 0.991) 5.267 3.570 ( -1.821 -3.017 -0.201) 3.530 3.570 ( 1.821 -3.017 -0.201) 3.530 3.781 ( -2.150 4.735 -0.910) 5.279 3.781 ( 2.150 4.735 -0.910) 5.279 3.863 ( -1.476 -1.933 -2.552) 3.525 3.863 ( 1.476 -1.933 -2.552) 3.525 3.936 ( -0.967 3.493 -1.105) 3.789 3.936 ( 0.967 3.493 -1.105) 3.789 3.968 ( -0.532 1.184 -0.231) 1.318 3.968 ( 0.532 1.184 -0.231) 1.318 4.078 ( -0.510 -0.524 -1.109) 1.329 4.078 ( 0.510 -0.524 -1.109) 1.329 4.172 ( -7.274 -5.668 -2.530) 9.563 4.172 ( 7.274 -5.668 -2.530) 9.563 4.451 ( -1.378 2.918 0.796) 3.324 4.451 ( 1.378 2.918 0.796) 3.324 4.518 ( -1.045 -3.812 0.802) 4.033 4.518 ( 1.045 -3.812 0.802) 4.033 5.301 ( -0.940 0.551 -0.263) 1.121 5.301 ( 0.940 0.551 -0.263) 1.121 5.328 ( -1.423 -2.151 -0.435) 2.615 5.328 ( 1.423 -2.151 -0.435) 2.615 5.543 ( -0.351 1.106 -0.009) 1.160 5.543 ( 0.351 1.106 -0.009) 1.160 5.551 ( -1.164 0.298 0.163) 1.213 5.551 ( 1.164 0.298 0.163) 1.213 5.924 ( -1.817 1.107 -0.680) 2.234 5.924 ( 1.817 1.107 -0.680) 2.234 5.950 ( -1.880 -1.555 -0.866) 2.588 5.950 ( 1.880 -1.555 -0.866) 2.588 6.109 ( -1.144 0.149 -1.146) 1.626 6.109 ( 1.144 0.149 -1.146) 1.626 6.118 ( -0.849 -0.631 -1.300) 1.676 6.118 ( 0.849 -0.631 -1.300) 1.676 6.222 ( -1.270 2.517 1.753) 3.320 6.222 ( 1.270 2.517 1.753) 3.320 6.258 ( -0.660 -1.056 1.199) 1.729 6.258 ( 0.660 -1.056 1.199) 1.729 12.432 ( -0.291 0.378 0.076) 0.483 12.432 ( 0.291 0.378 0.076) 0.483 12.441 ( -0.356 -0.467 0.052) 0.589 12.441 ( 0.356 -0.467 0.052) 0.589 14.393 ( -1.074 1.417 -3.934) 4.318 14.393 ( 1.074 1.417 -3.934) 4.318 14.417 ( -1.401 -1.096 -3.163) 3.629 14.417 ( 1.401 -1.096 -3.163) 3.629 14.582 ( -1.091 2.109 1.892) 3.036 14.582 ( 1.091 2.109 1.892) 3.036 14.620 ( -0.940 -1.700 1.934) 2.741 14.620 ( 0.940 -1.700 1.934) 2.741 15.080 ( -1.954 2.196 0.745) 3.032 15.080 ( 1.954 2.196 0.745) 3.032 15.124 ( -2.264 -2.471 0.945) 3.482 15.124 ( 2.264 -2.471 0.945) 3.482 ======================= Grid point 70 (25/36) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 9.55e-07 9.55e-07 9.55e-07 9.55e-07 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.640 ( 0.000 0.000 8.047) 8.047 0.787 ( 0.000 0.000 -6.303) 6.303 0.833 ( 0.000 0.000 16.386) 16.386 1.127 ( 0.000 0.000 -8.760) 8.760 1.213 ( 0.000 0.000 12.699) 12.699 1.499 ( 0.000 0.000 -9.982) 9.982 1.525 ( 0.000 0.000 21.907) 21.907 1.658 ( 0.000 0.000 1.606) 1.606 1.706 ( 0.000 0.000 -3.853) 3.853 1.793 ( 0.000 0.000 5.216) 5.216 1.848 ( 0.000 0.000 -6.100) 6.100 1.926 ( 0.000 0.000 -5.044) 5.044 1.993 ( 0.000 0.000 -0.435) 0.435 2.011 ( 0.000 0.000 0.926) 0.926 2.081 ( 0.000 0.000 2.685) 2.685 2.199 ( 0.000 0.000 -7.490) 7.490 2.205 ( 0.000 0.000 2.316) 2.316 2.299 ( 0.000 0.000 -5.691) 5.691 2.319 ( 0.000 0.000 2.630) 2.630 2.335 ( 0.000 0.000 -1.454) 1.454 2.430 ( 0.000 0.000 1.389) 1.389 2.431 ( 0.000 0.000 0.162) 0.162 2.446 ( 0.000 0.000 -1.166) 1.166 2.483 ( 0.000 0.000 -4.098) 4.098 2.573 ( 0.000 0.000 0.801) 0.801 2.589 ( 0.000 0.000 -0.354) 0.354 2.711 ( 0.000 0.000 2.917) 2.917 2.802 ( 0.000 0.000 -3.036) 3.036 2.861 ( 0.000 0.000 1.709) 1.709 2.873 ( 0.000 0.000 1.324) 1.324 2.930 ( 0.000 0.000 8.092) 8.092 3.049 ( 0.000 0.000 0.642) 0.642 3.082 ( 0.000 0.000 -2.153) 2.153 3.094 ( 0.000 0.000 -1.523) 1.523 3.247 ( 0.000 0.000 7.492) 7.492 3.363 ( 0.000 0.000 6.076) 6.076 3.369 ( 0.000 0.000 -2.210) 2.210 3.429 ( 0.000 0.000 2.081) 2.081 3.459 ( 0.000 0.000 4.807) 4.807 3.515 ( 0.000 0.000 -0.171) 0.171 3.565 ( 0.000 0.000 -1.636) 1.636 3.566 ( 0.000 0.000 -0.987) 0.987 3.606 ( 0.000 0.000 -0.694) 0.694 3.627 ( 0.000 0.000 -1.621) 1.621 3.701 ( 0.000 0.000 3.701) 3.701 3.774 ( 0.000 0.000 1.468) 1.468 3.802 ( 0.000 0.000 0.830) 0.830 3.810 ( 0.000 0.000 0.266) 0.266 3.821 ( 0.000 0.000 -6.598) 6.598 3.848 ( 0.000 0.000 1.984) 1.984 3.905 ( 0.000 0.000 -2.808) 2.808 3.923 ( 0.000 0.000 -7.589) 7.589 4.048 ( 0.000 0.000 0.162) 0.162 4.076 ( 0.000 0.000 -1.618) 1.618 4.141 ( 0.000 0.000 4.836) 4.836 4.289 ( 0.000 0.000 -6.662) 6.662 4.426 ( 0.000 0.000 3.821) 3.821 4.466 ( 0.000 0.000 2.166) 2.166 4.486 ( 0.000 0.000 -1.200) 1.200 4.519 ( 0.000 0.000 -4.340) 4.340 5.327 ( 0.000 0.000 -0.555) 0.555 5.342 ( 0.000 0.000 -1.711) 1.711 5.367 ( 0.000 0.000 0.320) 0.320 5.373 ( 0.000 0.000 -0.209) 0.209 5.379 ( 0.000 0.000 -0.021) 0.021 5.390 ( 0.000 0.000 -0.919) 0.919 5.612 ( 0.000 0.000 1.127) 1.127 5.638 ( 0.000 0.000 -1.204) 1.204 5.863 ( 0.000 0.000 0.971) 0.971 5.894 ( 0.000 0.000 -1.698) 1.698 5.999 ( 0.000 0.000 1.461) 1.461 6.035 ( 0.000 0.000 -1.716) 1.716 6.085 ( 0.000 0.000 2.165) 2.165 6.092 ( 0.000 0.000 1.345) 1.345 6.119 ( 0.000 0.000 -1.052) 1.052 6.133 ( 0.000 0.000 -2.123) 2.123 6.176 ( 0.000 0.000 -0.115) 0.115 6.184 ( 0.000 0.000 -0.750) 0.750 6.232 ( 0.000 0.000 1.591) 1.591 6.264 ( 0.000 0.000 -1.225) 1.225 12.425 ( 0.000 0.000 0.069) 0.069 12.426 ( 0.000 0.000 -0.029) 0.029 12.443 ( 0.000 0.000 0.473) 0.473 12.452 ( 0.000 0.000 -0.287) 0.287 14.299 ( 0.000 0.000 0.179) 0.179 14.330 ( 0.000 0.000 -2.592) 2.592 14.461 ( 0.000 0.000 2.245) 2.245 14.507 ( 0.000 0.000 -1.594) 1.594 14.512 ( 0.000 0.000 1.245) 1.245 14.540 ( 0.000 0.000 -1.234) 1.234 14.772 ( 0.000 0.000 2.900) 2.900 14.813 ( 0.000 0.000 -0.930) 0.930 15.000 ( 0.000 0.000 1.276) 1.276 15.030 ( 0.000 0.000 -1.343) 1.343 15.109 ( 0.000 0.000 2.125) 2.125 15.154 ( 0.000 0.000 -1.796) 1.796 ======================= Grid point 71 (26/36) ======================= q-point: ( 0.17 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 9.55e-07 9.55e-07 9.55e-07 9.55e-07 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.617 ( -1.631 0.000 5.660) 5.890 0.740 ( -4.079 0.000 -6.043) 7.291 0.939 ( 9.909 0.000 17.627) 20.221 1.265 ( 12.976 0.000 -10.224) 16.520 1.313 ( 9.694 0.000 12.236) 15.611 1.570 ( 6.841 0.000 -7.224) 9.949 1.598 ( 7.538 0.000 13.729) 15.663 1.649 ( -1.059 0.000 1.529) 1.860 1.694 ( -1.223 0.000 -3.545) 3.750 1.757 ( -8.307 0.000 -3.421) 8.984 1.791 ( 0.201 0.000 2.490) 2.498 1.897 ( -2.875 0.000 -4.863) 5.650 1.947 ( -1.980 0.000 1.555) 2.518 2.040 ( 1.219 0.000 0.404) 1.284 2.157 ( 7.132 0.000 3.562) 7.972 2.168 ( -4.152 0.000 5.573) 6.950 2.226 ( 3.231 0.000 -3.220) 4.561 2.311 ( -0.246 0.000 -7.010) 7.014 2.385 ( -4.085 0.000 0.384) 4.103 2.387 ( 5.805 0.000 1.086) 5.906 2.403 ( 4.937 0.000 -1.442) 5.143 2.408 ( -3.291 0.000 -1.516) 3.624 2.447 ( 3.162 0.000 2.030) 3.758 2.535 ( 5.336 0.000 -5.246) 7.483 2.555 ( -1.272 0.000 1.149) 1.714 2.581 ( -0.367 0.000 -1.485) 1.530 2.736 ( 2.649 0.000 1.472) 3.031 2.805 ( 0.418 0.000 -2.461) 2.497 2.865 ( 0.735 0.000 3.143) 3.228 2.910 ( 3.132 0.000 0.293) 3.146 2.911 ( -2.020 0.000 7.686) 7.947 3.025 ( -2.307 0.000 1.200) 2.600 3.059 ( -3.718 0.000 -0.879) 3.821 3.092 ( 0.885 0.000 -3.522) 3.632 3.248 ( -0.398 0.000 6.386) 6.399 3.322 ( -4.466 0.000 4.803) 6.559 3.350 ( -8.219 0.000 4.044) 9.160 3.361 ( -1.330 0.000 -3.194) 3.460 3.452 ( -0.392 0.000 3.332) 3.355 3.535 ( 1.262 0.000 -1.445) 1.918 3.550 ( 1.268 0.000 2.548) 2.846 3.570 ( -3.634 0.000 -0.893) 3.742 3.609 ( -2.542 0.000 -2.594) 3.631 3.619 ( 2.831 0.000 -3.269) 4.324 3.645 ( -5.025 0.000 2.847) 5.775 3.708 ( -3.414 0.000 -0.271) 3.425 3.777 ( -1.664 0.000 1.042) 1.963 3.788 ( -0.858 0.000 0.124) 0.867 3.844 ( -5.578 0.000 -4.068) 6.904 3.861 ( 0.455 0.000 -3.985) 4.011 3.902 ( 4.956 0.000 3.010) 5.799 3.976 ( 5.800 0.000 -3.374) 6.710 4.004 ( -2.204 0.000 2.950) 3.683 4.075 ( -2.162 0.000 -0.934) 2.355 4.194 ( 3.408 0.000 -0.426) 3.435 4.233 ( -0.486 0.000 -3.121) 3.159 4.403 ( -2.443 0.000 3.635) 4.380 4.492 ( -2.883 0.000 -4.185) 5.082 4.515 ( 4.020 0.000 2.986) 5.008 4.591 ( 6.757 0.000 -4.805) 8.291 5.326 ( -0.001 0.000 -0.462) 0.462 5.335 ( -0.471 0.000 -1.190) 1.280 5.380 ( 1.485 0.000 0.397) 1.537 5.387 ( 0.704 0.000 0.090) 0.710 5.389 ( 1.713 0.000 -0.361) 1.750 5.400 ( 0.819 0.000 -1.064) 1.343 5.594 ( -1.841 0.000 1.070) 2.129 5.620 ( -1.982 0.000 -1.148) 2.290 5.876 ( 1.198 0.000 0.690) 1.382 5.899 ( 0.507 0.000 -1.184) 1.288 5.970 ( -2.124 0.000 1.839) 2.809 6.015 ( -1.685 0.000 -2.070) 2.669 6.090 ( 0.553 0.000 2.055) 2.128 6.104 ( 0.968 0.000 1.655) 1.917 6.134 ( 0.033 0.000 -1.767) 1.767 6.141 ( 1.364 0.000 -1.583) 2.090 6.177 ( 0.078 0.000 0.019) 0.080 6.183 ( 0.012 0.000 -0.522) 0.522 6.230 ( -0.185 0.000 1.314) 1.327 6.259 ( -0.509 0.000 -1.197) 1.301 12.423 ( -0.084 0.000 0.223) 0.238 12.428 ( 0.111 0.000 -0.184) 0.215 12.446 ( 0.237 0.000 0.389) 0.456 12.453 ( 0.097 0.000 -0.236) 0.255 14.295 ( -0.370 0.000 -0.271) 0.459 14.322 ( -0.797 0.000 -2.483) 2.607 14.442 ( -1.854 0.000 1.643) 2.477 14.484 ( -2.339 0.000 -1.898) 3.012 14.515 ( 0.297 0.000 1.095) 1.135 14.539 ( -0.106 0.000 -1.049) 1.054 14.753 ( -1.468 0.000 2.858) 3.213 14.783 ( -2.370 0.000 0.166) 2.375 15.002 ( 0.197 0.000 1.076) 1.094 15.027 ( -0.245 0.000 -1.166) 1.192 15.133 ( 2.252 0.000 2.213) 3.157 15.182 ( 2.050 0.000 -2.099) 2.934 ======================= Grid point 72 (27/36) ======================= q-point: ( 0.33 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 9.55e-07 9.55e-07 9.55e-07 9.55e-07 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.606 ( 0.552 0.000 0.745) 0.928 0.671 ( -2.988 0.000 -5.272) 6.060 1.141 ( 11.505 0.000 16.779) 20.344 1.507 ( 11.335 0.000 -12.125) 16.598 1.520 ( 10.799 0.000 11.270) 15.609 1.569 ( -10.875 0.000 1.979) 11.053 1.627 ( 0.183 0.000 1.654) 1.664 1.636 ( -1.679 0.000 0.076) 1.681 1.720 ( 0.829 0.000 -7.203) 7.250 1.740 ( 6.369 0.000 -2.691) 6.914 1.812 ( 1.795 0.000 -2.210) 2.847 1.846 ( -0.669 0.000 -5.061) 5.105 2.000 ( 10.774 0.000 9.200) 14.167 2.042 ( -9.305 0.000 7.137) 11.727 2.108 ( 6.333 0.000 0.997) 6.411 2.208 ( -9.588 0.000 -6.765) 11.734 2.258 ( 2.552 0.000 5.472) 6.038 2.301 ( 3.639 0.000 1.636) 3.990 2.351 ( -0.497 0.000 -0.545) 0.738 2.363 ( -1.335 0.000 -1.196) 1.792 2.435 ( -0.161 0.000 0.674) 0.693 2.467 ( 1.285 0.000 -0.378) 1.340 2.554 ( 1.247 0.000 0.527) 1.354 2.577 ( 9.145 0.000 3.176) 9.681 2.584 ( 0.474 0.000 -2.203) 2.254 2.665 ( 6.871 0.000 -4.743) 8.349 2.802 ( 4.222 0.000 -0.207) 4.227 2.827 ( 2.180 0.000 -3.100) 3.789 2.866 ( -1.325 0.000 6.924) 7.050 2.880 ( 0.845 0.000 3.406) 3.509 2.956 ( -1.574 0.000 -3.271) 3.630 2.966 ( -5.786 0.000 1.039) 5.879 2.997 ( 2.675 0.000 5.062) 5.725 3.109 ( 0.360 0.000 -4.246) 4.261 3.156 ( -10.861 0.000 5.203) 12.043 3.209 ( -8.129 0.000 1.075) 8.200 3.228 ( -1.073 0.000 3.416) 3.581 3.314 ( -3.500 0.000 -3.759) 5.136 3.436 ( -1.423 0.000 2.825) 3.164 3.506 ( -3.892 0.000 -3.402) 5.169 3.512 ( -2.714 0.000 2.220) 3.506 3.562 ( -2.144 0.000 1.040) 2.382 3.568 ( -1.281 0.000 -4.343) 4.528 3.603 ( 3.671 0.000 3.818) 5.296 3.652 ( -3.294 0.000 -4.541) 5.610 3.658 ( 1.329 0.000 -0.551) 1.439 3.761 ( -0.238 0.000 0.678) 0.719 3.776 ( -0.612 0.000 -0.193) 0.642 3.786 ( -0.009 0.000 1.494) 1.494 3.850 ( -1.596 0.000 -2.044) 2.593 3.971 ( -1.158 0.000 0.474) 1.251 4.012 ( -3.485 0.000 -1.095) 3.653 4.013 ( 6.681 0.000 2.852) 7.264 4.085 ( 5.321 0.000 -3.226) 6.222 4.247 ( 3.241 0.000 0.408) 3.267 4.279 ( 2.466 0.000 -2.110) 3.246 4.345 ( -3.315 0.000 2.707) 4.280 4.418 ( -4.953 0.000 -3.635) 6.144 4.588 ( 3.723 0.000 2.763) 4.636 4.665 ( 1.159 0.000 -4.306) 4.459 5.329 ( 0.293 0.000 -0.166) 0.337 5.332 ( 0.147 0.000 -0.524) 0.544 5.400 ( 0.637 0.000 0.030) 0.638 5.411 ( 0.225 0.000 -0.875) 0.903 5.420 ( 2.785 0.000 0.491) 2.828 5.433 ( 2.952 0.000 -0.606) 3.014 5.548 ( -3.030 0.000 0.907) 3.163 5.569 ( -3.319 0.000 -0.976) 3.459 5.892 ( 0.535 0.000 0.960) 1.099 5.914 ( 0.688 0.000 -1.148) 1.338 5.943 ( -0.373 0.000 1.284) 1.337 5.985 ( -1.482 0.000 -2.110) 2.579 6.104 ( 0.859 0.000 1.643) 1.854 6.122 ( 0.938 0.000 1.419) 1.701 6.131 ( -0.389 0.000 -0.622) 0.734 6.150 ( -0.303 0.000 -0.998) 1.043 6.179 ( 0.207 0.000 0.274) 0.343 6.185 ( 0.076 0.000 -0.262) 0.273 6.229 ( 0.126 0.000 0.425) 0.443 6.247 ( -0.709 0.000 -1.042) 1.261 12.424 ( 0.215 0.000 0.272) 0.347 12.430 ( 0.059 0.000 -0.164) 0.175 12.450 ( 0.185 0.000 0.200) 0.272 12.454 ( -0.008 0.000 -0.148) 0.148 14.288 ( -0.281 0.000 -1.039) 1.076 14.304 ( -1.020 0.000 -2.173) 2.400 14.406 ( -1.605 0.000 0.104) 1.608 14.432 ( -2.832 0.000 -2.019) 3.477 14.522 ( 0.439 0.000 0.676) 0.806 14.536 ( -0.256 0.000 -0.557) 0.613 14.735 ( -0.405 0.000 2.538) 2.570 14.749 ( -1.220 0.000 1.323) 1.800 15.007 ( 0.343 0.000 0.561) 0.658 15.021 ( -0.376 0.000 -0.702) 0.797 15.175 ( 1.994 0.000 1.504) 2.497 15.206 ( 0.502 0.000 -1.228) 1.326 ======================= Grid point 73 (28/36) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 9.55e-07 9.55e-07 9.55e-07 9.55e-07 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.630 ( -1.788 0.000 -3.204) 3.669 0.630 ( 1.788 0.000 -3.204) 3.669 1.357 ( -11.881 0.000 10.643) 15.951 1.357 ( 11.881 0.000 10.643) 15.951 1.593 ( -1.567 0.000 1.674) 2.293 1.593 ( 1.567 0.000 1.674) 2.293 1.661 ( -5.752 0.000 -12.862) 14.090 1.661 ( 5.752 0.000 -12.862) 14.090 1.762 ( -6.569 0.000 4.644) 8.045 1.762 ( 6.569 0.000 4.644) 8.045 1.829 ( -6.943 0.000 4.248) 8.139 1.829 ( 6.943 0.000 4.248) 8.139 2.015 ( -10.222 0.000 -8.453) 13.265 2.015 ( 10.222 0.000 -8.453) 13.265 2.217 ( -4.619 0.000 4.843) 6.692 2.217 ( 4.619 0.000 4.843) 6.692 2.261 ( -7.323 0.000 1.688) 7.515 2.261 ( 7.323 0.000 1.688) 7.515 2.349 ( -0.313 0.000 -0.510) 0.599 2.349 ( 0.313 0.000 -0.510) 0.599 2.445 ( -2.697 0.000 4.014) 4.836 2.445 ( 2.697 0.000 4.014) 4.836 2.582 ( -1.069 0.000 -0.908) 1.402 2.582 ( 1.069 0.000 -0.908) 1.402 2.703 ( -2.868 0.000 -0.402) 2.896 2.703 ( 2.868 0.000 -0.402) 2.896 2.850 ( -1.825 0.000 3.729) 4.152 2.850 ( 1.825 0.000 3.729) 4.152 2.902 ( -1.827 0.000 0.100) 1.830 2.902 ( 1.827 0.000 0.100) 1.830 2.906 ( -2.343 0.000 1.129) 2.601 2.906 ( 2.343 0.000 1.129) 2.601 3.060 ( -5.068 0.000 0.160) 5.070 3.060 ( 5.068 0.000 0.160) 5.070 3.073 ( -3.982 0.000 0.686) 4.040 3.073 ( 3.982 0.000 0.686) 4.040 3.248 ( -3.133 0.000 -2.267) 3.867 3.248 ( 3.133 0.000 -2.267) 3.867 3.435 ( -2.070 0.000 1.086) 2.338 3.435 ( 2.070 0.000 1.086) 2.338 3.513 ( -1.493 0.000 -0.092) 1.496 3.513 ( 1.493 0.000 -0.092) 1.496 3.595 ( -2.563 0.000 -5.000) 5.619 3.595 ( 2.563 0.000 -5.000) 5.619 3.657 ( -1.693 0.000 2.693) 3.181 3.657 ( 1.693 0.000 2.693) 3.181 3.764 ( -0.545 0.000 -0.243) 0.597 3.764 ( 0.545 0.000 -0.243) 0.597 3.813 ( -2.155 0.000 0.231) 2.167 3.813 ( 2.155 0.000 0.231) 2.167 3.969 ( -1.085 0.000 -0.459) 1.178 3.969 ( 1.085 0.000 -0.459) 1.178 4.116 ( -3.094 0.000 0.653) 3.162 4.116 ( 3.094 0.000 0.653) 3.162 4.292 ( -1.125 0.000 -0.341) 1.175 4.292 ( 1.125 0.000 -0.341) 1.175 4.332 ( -3.103 0.000 -1.464) 3.431 4.332 ( 3.103 0.000 -1.464) 3.431 4.647 ( -2.502 0.000 -0.686) 2.594 4.647 ( 2.502 0.000 -0.686) 2.594 5.334 ( -0.080 0.000 -0.090) 0.120 5.334 ( 0.080 0.000 -0.090) 0.120 5.409 ( -0.345 0.000 -0.404) 0.531 5.409 ( 0.345 0.000 -0.404) 0.531 5.472 ( -1.529 0.000 0.154) 1.536 5.472 ( 1.529 0.000 0.154) 1.536 5.510 ( -1.773 0.000 -0.278) 1.795 5.510 ( 1.773 0.000 -0.278) 1.795 5.905 ( -0.958 0.000 0.471) 1.067 5.905 ( 0.958 0.000 0.471) 1.067 5.960 ( -1.353 0.000 -1.112) 1.752 5.960 ( 1.353 0.000 -1.112) 1.752 6.120 ( -0.818 0.000 0.749) 1.109 6.120 ( 0.818 0.000 0.749) 1.109 6.138 ( -0.851 0.000 0.334) 0.914 6.138 ( 0.851 0.000 0.334) 0.914 6.184 ( -0.217 0.000 0.106) 0.242 6.184 ( 0.217 0.000 0.106) 0.242 6.235 ( -0.559 0.000 -0.549) 0.784 6.235 ( 0.559 0.000 -0.549) 0.784 12.429 ( -0.200 0.000 0.103) 0.225 12.429 ( 0.200 0.000 0.103) 0.225 12.453 ( -0.123 0.000 -0.020) 0.125 12.453 ( 0.123 0.000 -0.020) 0.125 14.289 ( -0.475 0.000 -1.673) 1.739 14.289 ( 0.475 0.000 -1.673) 1.739 14.397 ( -0.748 0.000 -1.353) 1.546 14.397 ( 0.748 0.000 -1.353) 1.546 14.530 ( -0.400 0.000 0.077) 0.407 14.530 ( 0.400 0.000 0.077) 0.407 14.735 ( -0.374 0.000 1.992) 2.027 14.735 ( 0.374 0.000 1.992) 2.027 15.014 ( -0.402 0.000 -0.084) 0.411 15.014 ( 0.402 0.000 -0.084) 0.411 15.202 ( -0.901 0.000 0.209) 0.925 15.202 ( 0.901 0.000 0.209) 0.925 ======================= Grid point 77 (29/36) ======================= q-point: ( 0.00 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 9.55e-07 9.55e-07 9.55e-07 9.55e-07 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.698 ( 0.000 0.871 6.373) 6.433 0.703 ( 0.000 6.198 7.570) 9.784 1.047 ( 0.000 -3.374 3.985) 5.221 1.069 ( 0.000 13.783 0.686) 13.800 1.266 ( 0.000 2.772 -2.070) 3.460 1.426 ( 0.000 -9.051 -13.355) 16.133 1.661 ( 0.000 -2.729 3.378) 4.342 1.666 ( 0.000 10.204 17.197) 19.996 1.710 ( 0.000 3.877 -1.015) 4.008 1.734 ( 0.000 -2.256 2.527) 3.387 1.804 ( 0.000 -7.334 -2.417) 7.722 1.827 ( 0.000 -2.229 0.344) 2.255 2.022 ( 0.000 -2.125 2.969) 3.651 2.050 ( 0.000 -2.596 2.523) 3.620 2.096 ( 0.000 1.095 -2.507) 2.736 2.174 ( 0.000 -1.782 -4.092) 4.463 2.199 ( 0.000 3.811 -1.350) 4.043 2.285 ( 0.000 -4.475 -1.167) 4.624 2.298 ( 0.000 -3.267 -0.123) 3.269 2.301 ( 0.000 6.149 -9.094) 10.978 2.427 ( 0.000 3.170 3.450) 4.685 2.472 ( 0.000 2.092 -0.433) 2.137 2.486 ( 0.000 1.778 -0.751) 1.930 2.487 ( 0.000 1.357 -2.060) 2.466 2.631 ( 0.000 4.290 0.170) 4.293 2.633 ( 0.000 1.964 -0.115) 1.968 2.799 ( 0.000 8.041 3.575) 8.800 2.845 ( 0.000 1.021 0.926) 1.378 2.862 ( 0.000 -1.086 2.100) 2.364 2.867 ( 0.000 2.256 5.593) 6.030 2.961 ( 0.000 2.890 -0.835) 3.008 2.979 ( 0.000 -5.210 1.097) 5.324 3.034 ( 0.000 -3.642 -1.393) 3.900 3.078 ( 0.000 -2.237 0.094) 2.239 3.252 ( 0.000 -0.573 6.163) 6.190 3.346 ( 0.000 -8.147 -0.524) 8.163 3.352 ( 0.000 -5.677 -0.076) 5.678 3.359 ( 0.000 -0.685 2.466) 2.560 3.378 ( 0.000 -3.943 0.326) 3.956 3.431 ( 0.000 -1.189 -0.127) 1.196 3.509 ( 0.000 -1.180 1.126) 1.631 3.578 ( 0.000 -3.275 -2.493) 4.116 3.607 ( 0.000 0.020 3.885) 3.885 3.698 ( 0.000 1.602 2.137) 2.671 3.724 ( 0.000 -5.444 -2.247) 5.889 3.726 ( 0.000 -0.652 3.224) 3.290 3.767 ( 0.000 2.427 -3.335) 4.125 3.789 ( 0.000 -1.881 -2.669) 3.265 3.844 ( 0.000 1.385 -0.236) 1.405 3.876 ( 0.000 -2.292 -2.772) 3.597 3.921 ( 0.000 2.740 0.415) 2.771 3.940 ( 0.000 5.398 -0.855) 5.466 4.068 ( 0.000 0.528 0.296) 0.605 4.089 ( 0.000 0.526 -1.468) 1.559 4.150 ( 0.000 1.525 2.746) 3.141 4.215 ( 0.000 -2.043 -1.903) 2.792 4.467 ( 0.000 0.676 0.505) 0.844 4.469 ( 0.000 -0.764 1.659) 1.827 4.526 ( 0.000 0.138 -1.731) 1.737 4.536 ( 0.000 4.787 -5.433) 7.241 5.313 ( 0.000 -1.027 -0.682) 1.233 5.320 ( 0.000 -1.613 -0.914) 1.853 5.349 ( 0.000 -0.496 -0.223) 0.544 5.357 ( 0.000 -1.214 -0.590) 1.350 5.424 ( 0.000 3.035 -0.162) 3.039 5.428 ( 0.000 3.246 -0.510) 3.286 5.601 ( 0.000 -1.131 0.880) 1.433 5.623 ( 0.000 -1.632 -0.972) 1.900 5.864 ( 0.000 0.240 1.045) 1.072 5.894 ( 0.000 -0.050 -1.383) 1.384 5.983 ( 0.000 -1.248 1.360) 1.846 6.017 ( 0.000 -1.604 -1.460) 2.169 6.085 ( 0.000 -0.241 0.631) 0.675 6.087 ( 0.000 0.151 0.251) 0.293 6.136 ( 0.000 -0.079 -0.801) 0.805 6.138 ( 0.000 1.602 -0.463) 1.668 6.165 ( 0.000 -0.661 0.541) 0.854 6.188 ( 0.000 0.729 -1.199) 1.404 6.244 ( 0.000 0.829 1.479) 1.696 6.272 ( 0.000 0.289 -0.976) 1.018 12.426 ( 0.000 0.003 0.026) 0.026 12.426 ( 0.000 0.132 0.001) 0.132 12.440 ( 0.000 -0.319 0.444) 0.547 12.448 ( 0.000 -0.367 -0.284) 0.464 14.314 ( 0.000 1.540 0.450) 1.605 14.350 ( 0.000 2.020 -2.747) 3.410 14.444 ( 0.000 -1.624 2.254) 2.779 14.497 ( 0.000 -1.147 -2.231) 2.508 14.539 ( 0.000 2.503 1.332) 2.835 14.561 ( 0.000 1.918 -0.711) 2.045 14.782 ( 0.000 0.515 2.127) 2.188 14.806 ( 0.000 -0.721 -0.085) 0.726 14.977 ( 0.000 -1.855 1.008) 2.111 15.001 ( 0.000 -2.419 -1.128) 2.669 15.125 ( 0.000 1.286 1.591) 2.046 15.162 ( 0.000 0.532 -1.729) 1.809 ======================= Grid point 78 (30/36) ======================= q-point: ( 0.17 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 9.55e-07 9.55e-07 9.55e-07 9.55e-07 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.702 ( 0.926 7.884 5.504) 9.660 0.757 ( 3.007 4.224 0.000) 5.185 1.087 ( 3.695 11.385 6.792) 13.763 1.143 ( 9.586 -5.884 5.799) 12.655 1.343 ( 7.411 0.029 -3.140) 8.049 1.491 ( 6.331 -9.188 -12.348) 16.642 1.614 ( -0.109 0.537 4.604) 4.637 1.682 ( -2.730 -0.831 3.619) 4.609 1.699 ( -2.555 -0.542 -3.306) 4.213 1.754 ( -0.007 0.617 -1.671) 1.781 1.820 ( 6.913 8.026 9.293) 14.091 1.913 ( 4.539 -0.538 1.074) 4.695 1.979 ( -4.372 -3.533 3.834) 6.804 2.039 ( -2.732 -2.917 -0.519) 4.030 2.049 ( 0.425 0.797 0.781) 1.195 2.148 ( -2.168 -1.555 -1.942) 3.300 2.252 ( 3.316 2.161 -1.814) 4.354 2.292 ( -1.152 -3.807 -0.563) 4.017 2.311 ( 1.381 -5.197 -0.437) 5.396 2.346 ( 2.690 1.774 -3.545) 4.790 2.437 ( 2.798 3.616 0.816) 4.645 2.446 ( -2.708 0.718 0.359) 2.825 2.485 ( 1.850 2.892 -0.455) 3.464 2.508 ( 2.175 -0.348 -3.232) 3.912 2.634 ( 0.890 5.227 -0.224) 5.307 2.642 ( 0.762 3.374 -0.928) 3.582 2.804 ( 0.201 5.019 2.789) 5.746 2.834 ( -0.636 2.114 0.771) 2.339 2.877 ( 0.632 -0.282 8.409) 8.438 2.901 ( 3.228 0.747 1.578) 3.669 2.954 ( -0.538 1.788 -2.390) 3.033 2.990 ( 1.039 -2.630 0.819) 2.944 2.994 ( -3.813 -3.099 1.523) 5.144 3.076 ( 0.010 -1.675 -2.892) 3.342 3.228 ( -2.938 -1.752 4.582) 5.718 3.316 ( -6.066 -2.958 1.738) 6.969 3.342 ( -1.091 -0.671 1.427) 1.918 3.356 ( -0.634 -1.258 1.313) 1.926 3.370 ( 1.260 -8.370 -0.319) 8.471 3.416 ( -0.143 -1.453 -1.217) 1.901 3.505 ( -0.361 -1.436 1.769) 2.307 3.587 ( -0.718 -1.358 -3.747) 4.050 3.603 ( -0.536 -1.757 2.856) 3.396 3.665 ( -3.696 -1.388 -0.949) 4.060 3.692 ( -0.563 0.590 4.125) 4.205 3.741 ( -0.741 -1.409 0.715) 1.745 3.763 ( 0.295 2.729 -1.329) 3.049 3.782 ( -1.710 1.955 -2.771) 3.798 3.830 ( 0.033 1.780 -0.152) 1.787 3.858 ( -0.216 0.105 -2.772) 2.783 3.935 ( 0.517 2.383 0.275) 2.454 3.947 ( 2.076 -0.546 -1.071) 2.399 4.031 ( -1.540 1.236 1.535) 2.501 4.077 ( -2.762 0.161 -1.020) 2.949 4.201 ( 3.782 0.462 -0.329) 3.824 4.232 ( 1.662 0.098 -2.602) 3.089 4.457 ( -2.075 3.328 1.243) 4.114 4.482 ( -1.182 -0.784 1.540) 2.094 4.508 ( 1.372 -0.580 -0.962) 1.773 4.576 ( 3.076 -1.297 -5.220) 6.196 5.310 ( -0.240 -1.239 -0.452) 1.341 5.317 ( -0.428 -1.456 -1.011) 1.824 5.350 ( 0.364 -1.093 0.445) 1.235 5.367 ( 0.690 -1.496 -1.012) 1.934 5.437 ( 1.349 2.949 -0.101) 3.245 5.440 ( 1.293 3.205 -0.428) 3.482 5.589 ( -1.283 -0.675 0.845) 1.677 5.609 ( -1.439 -1.149 -0.902) 2.051 5.876 ( 1.057 0.043 0.809) 1.332 5.897 ( 0.430 -0.143 -0.893) 1.001 5.962 ( -1.663 -0.605 1.397) 2.254 6.001 ( -1.430 -1.299 -1.782) 2.628 6.088 ( 0.298 -0.838 0.697) 1.130 6.093 ( 0.488 -0.238 0.389) 0.668 6.134 ( -0.231 -0.478 -0.665) 0.851 6.141 ( -0.133 0.274 -0.835) 0.889 6.171 ( 0.690 0.274 0.930) 1.190 6.195 ( 0.650 1.305 -1.045) 1.794 6.251 ( 0.503 1.254 1.058) 1.716 6.273 ( 0.029 0.788 -0.817) 1.136 12.424 ( -0.036 0.125 0.205) 0.242 12.429 ( 0.151 0.111 -0.181) 0.260 12.442 ( 0.205 -0.358 0.378) 0.559 12.450 ( 0.100 -0.360 -0.254) 0.452 14.308 ( -0.529 1.369 0.015) 1.468 14.340 ( -1.014 1.806 -2.631) 3.349 14.428 ( -1.669 -1.473 1.629) 2.759 14.473 ( -2.397 -1.145 -2.208) 3.454 14.542 ( 0.283 2.440 1.077) 2.683 14.561 ( -0.026 1.979 -0.645) 2.082 14.750 ( -2.509 -0.511 1.970) 3.230 14.767 ( -3.089 -1.471 0.496) 3.457 15.000 ( 1.800 -0.187 1.095) 2.115 15.024 ( 1.708 -0.514 -1.068) 2.079 15.135 ( 1.072 0.329 1.918) 2.222 15.177 ( 1.154 -0.460 -1.847) 2.226 ======================= Grid point 79 (31/36) ======================= q-point: ( 0.33 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 9.55e-07 9.55e-07 9.55e-07 9.55e-07 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.726 ( 1.530 11.060 0.108) 11.166 0.772 ( -0.674 9.928 -4.264) 10.826 1.214 ( 9.139 6.503 11.619) 16.150 1.365 ( 13.288 -9.184 5.735) 17.141 1.468 ( 3.740 -4.138 -1.456) 5.765 1.583 ( -0.836 -4.375 -2.889) 5.309 1.609 ( -3.831 2.114 2.108) 4.857 1.662 ( 4.914 -4.860 -3.233) 7.631 1.682 ( 2.651 -3.363 -2.307) 4.864 1.761 ( 1.267 5.857 -7.454) 9.564 1.839 ( -1.727 3.536 3.368) 5.179 1.869 ( -6.675 0.054 2.111) 7.001 2.000 ( -3.120 1.450 -0.457) 3.471 2.048 ( -2.424 -6.014 -0.395) 6.496 2.068 ( 7.484 -2.294 3.205) 8.459 2.134 ( 4.459 1.129 1.357) 4.796 2.228 ( -4.062 -4.435 0.596) 6.043 2.256 ( -0.770 -2.378 -1.064) 2.716 2.370 ( 2.053 -1.366 0.474) 2.511 2.388 ( 0.168 0.023 2.600) 2.605 2.417 ( 1.138 1.287 0.274) 1.740 2.478 ( 1.688 2.241 -2.604) 3.828 2.571 ( 6.576 -0.144 1.313) 6.707 2.590 ( 5.376 -0.588 -0.817) 5.470 2.655 ( 1.164 5.568 -0.448) 5.705 2.670 ( 1.888 3.125 -1.871) 4.102 2.794 ( -0.841 -0.137 3.205) 3.317 2.847 ( 2.173 2.332 -1.550) 3.544 2.862 ( -1.574 -0.688 6.393) 6.620 2.897 ( -4.898 -2.790 3.229) 6.497 2.961 ( 2.479 2.912 0.382) 3.843 2.973 ( 1.451 -0.557 -0.234) 1.572 3.015 ( 1.127 2.288 2.232) 3.390 3.086 ( 0.935 -1.829 -3.763) 4.287 3.140 ( -7.550 -0.061 4.615) 8.849 3.179 ( -5.401 0.530 1.034) 5.525 3.307 ( -2.156 3.455 1.439) 4.320 3.330 ( -1.844 1.115 -2.176) 3.063 3.402 ( 1.054 -5.629 1.155) 5.842 3.433 ( 1.340 -5.677 -1.699) 6.075 3.495 ( -0.901 -0.395 2.441) 2.632 3.538 ( -5.298 0.880 1.751) 5.649 3.563 ( -1.751 1.249 -1.948) 2.902 3.577 ( -3.794 -1.720 -1.954) 4.601 3.728 ( 2.607 1.712 1.275) 3.369 3.732 ( 0.309 1.634 1.072) 1.978 3.755 ( -0.922 4.100 -0.886) 4.294 3.775 ( 0.934 1.628 -1.654) 2.501 3.840 ( -0.028 2.612 -1.328) 2.930 3.851 ( -0.687 1.203 -1.794) 2.267 3.941 ( 0.418 -0.513 1.919) 2.030 3.989 ( -1.262 -1.611 -0.809) 2.200 4.043 ( 3.554 0.168 -0.859) 3.661 4.050 ( 3.302 -2.081 -0.752) 3.975 4.241 ( -0.303 -2.668 -1.063) 2.888 4.248 ( -0.949 -1.311 -2.098) 2.650 4.403 ( -2.256 4.175 1.797) 5.075 4.438 ( -2.540 1.869 -1.417) 3.457 4.559 ( 2.957 -2.567 1.752) 4.290 4.616 ( 0.754 -4.468 -3.281) 5.594 5.308 ( 0.027 -1.565 -0.247) 1.585 5.310 ( -0.215 -1.536 -0.501) 1.629 5.359 ( 0.461 -2.268 0.413) 2.351 5.374 ( -0.028 -2.467 -0.964) 2.648 5.472 ( 2.388 2.803 -0.122) 3.684 5.473 ( 2.121 3.011 -0.172) 3.687 5.559 ( -1.902 0.627 0.640) 2.102 5.574 ( -2.300 0.176 -0.680) 2.405 5.892 ( 0.681 0.054 0.945) 1.166 5.913 ( 0.948 -0.115 -1.060) 1.427 5.939 ( -0.584 -0.342 1.070) 1.266 5.975 ( -1.312 -0.933 -1.842) 2.446 6.096 ( 0.610 -1.386 0.529) 1.604 6.103 ( 0.579 -0.930 0.165) 1.108 6.127 ( -0.566 -1.098 -0.467) 1.321 6.130 ( -0.881 -0.686 -0.425) 1.194 6.187 ( 0.998 1.464 1.061) 2.065 6.206 ( 0.363 2.014 -0.472) 2.100 6.257 ( 0.193 1.611 0.575) 1.721 6.270 ( -0.348 1.544 -0.481) 1.654 12.426 ( 0.207 0.158 0.256) 0.365 12.431 ( 0.063 0.135 -0.157) 0.216 12.446 ( 0.179 -0.394 0.210) 0.480 12.451 ( -0.014 -0.349 -0.180) 0.393 14.299 ( -0.364 1.118 -0.898) 1.480 14.317 ( -1.244 1.364 -2.284) 2.938 14.395 ( -1.450 -1.150 0.084) 1.853 14.421 ( -2.749 -1.065 -2.072) 3.603 14.548 ( 0.369 2.397 0.658) 2.513 14.559 ( -0.157 2.148 -0.358) 2.184 14.714 ( -1.225 -1.878 1.789) 2.868 14.721 ( -1.651 -2.388 1.164) 3.128 15.028 ( 1.234 1.791 0.882) 2.347 15.045 ( 0.494 1.961 -0.648) 2.124 15.160 ( 1.495 -1.322 1.572) 2.540 15.190 ( 0.164 -1.500 -1.083) 1.858 ======================= Grid point 80 (32/36) ======================= q-point: (-0.50 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 9.55e-07 9.55e-07 9.55e-07 9.55e-07 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.753 ( -1.288 11.817 -3.194) 12.309 0.753 ( 1.288 11.817 -3.194) 12.309 1.393 ( -9.399 2.637 8.014) 12.630 1.393 ( 9.399 2.637 8.014) 12.630 1.547 ( -2.640 -2.518 -3.133) 4.809 1.547 ( 2.640 -2.518 -3.133) 4.809 1.628 ( -8.897 -8.953 5.628) 13.820 1.628 ( 8.897 -8.953 5.628) 13.820 1.741 ( -1.370 1.581 -1.916) 2.837 1.741 ( 1.370 1.581 -1.916) 2.837 1.866 ( -2.163 2.063 -0.590) 3.047 1.866 ( 2.163 2.063 -0.590) 3.047 1.934 ( -4.666 -1.977 -7.076) 8.703 1.934 ( 4.666 -1.977 -7.076) 8.703 2.172 ( -2.649 -4.835 1.832) 5.810 2.172 ( 2.649 -4.835 1.832) 5.810 2.248 ( -3.600 -1.303 1.211) 4.016 2.248 ( 3.600 -1.303 1.211) 4.016 2.361 ( -3.539 -3.525 -0.302) 5.004 2.361 ( 3.539 -3.525 -0.302) 5.004 2.475 ( -3.508 4.690 1.300) 5.999 2.475 ( 3.508 4.690 1.300) 5.999 2.647 ( -1.953 2.199 1.218) 3.184 2.647 ( 1.953 2.199 1.218) 3.184 2.678 ( -0.843 1.100 -1.193) 1.829 2.678 ( 0.843 1.100 -1.193) 1.829 2.811 ( -2.947 -1.640 4.174) 5.367 2.811 ( 2.947 -1.640 4.174) 5.367 2.884 ( -4.891 0.868 3.356) 5.995 2.884 ( 4.891 0.868 3.356) 5.995 2.954 ( -3.050 -1.942 -0.955) 3.740 2.954 ( 3.050 -1.942 -0.955) 3.740 3.056 ( -2.684 3.760 3.356) 5.710 3.056 ( 2.684 3.760 3.356) 5.710 3.110 ( -2.327 2.004 -1.438) 3.391 3.110 ( 2.327 2.004 -1.438) 3.391 3.298 ( -1.237 3.375 -1.319) 3.829 3.298 ( 1.237 3.375 -1.319) 3.829 3.422 ( -2.180 -4.591 0.178) 5.085 3.422 ( 2.180 -4.591 0.178) 5.085 3.482 ( -0.668 0.351 1.582) 1.753 3.482 ( 0.668 0.351 1.582) 1.753 3.546 ( -0.685 0.228 -2.930) 3.018 3.546 ( 0.685 0.228 -2.930) 3.018 3.738 ( -0.650 2.876 1.437) 3.280 3.738 ( 0.650 2.876 1.437) 3.280 3.776 ( -1.322 1.453 -1.376) 2.398 3.776 ( 1.322 1.453 -1.376) 2.398 3.838 ( -0.341 2.712 -1.054) 2.930 3.838 ( 0.341 2.712 -1.054) 2.930 3.954 ( -1.361 -0.708 0.250) 1.554 3.954 ( 1.361 -0.708 0.250) 1.554 4.117 ( -0.901 -0.953 -1.044) 1.676 4.117 ( 0.901 -0.953 -1.044) 1.676 4.206 ( -0.086 -5.624 -0.795) 5.680 4.206 ( 0.086 -5.624 -0.795) 5.680 4.402 ( -1.395 3.977 -0.088) 4.215 4.402 ( 1.395 3.977 -0.088) 4.215 4.604 ( -1.776 -3.904 -0.348) 4.303 4.604 ( 1.776 -3.904 -0.348) 4.303 5.309 ( -0.021 -1.711 -0.150) 1.718 5.309 ( 0.021 -1.711 -0.150) 1.718 5.367 ( -0.502 -2.949 -0.314) 3.008 5.367 ( 0.502 -2.949 -0.314) 3.008 5.507 ( -0.503 2.310 -0.067) 2.365 5.507 ( 0.503 2.310 -0.067) 2.365 5.534 ( -0.948 1.660 -0.050) 1.912 5.534 ( 0.948 1.660 -0.050) 1.912 5.907 ( -0.981 0.252 0.368) 1.078 5.907 ( 0.981 0.252 0.368) 1.078 5.952 ( -1.276 -0.759 -0.943) 1.759 5.952 ( 1.276 -0.759 -0.943) 1.759 6.109 ( -0.575 -1.749 -0.076) 1.843 6.109 ( 0.575 -1.749 -0.076) 1.843 6.117 ( -0.276 -0.731 -0.023) 0.781 6.117 ( 0.276 -0.731 -0.023) 0.781 6.203 ( -0.625 2.091 0.566) 2.255 6.203 ( 0.625 2.091 0.566) 2.255 6.262 ( -0.435 1.727 -0.026) 1.781 6.262 ( 0.435 1.727 -0.026) 1.781 12.430 ( -0.191 0.134 0.103) 0.255 12.430 ( 0.191 0.134 0.103) 0.255 12.449 ( -0.145 -0.373 -0.030) 0.401 12.449 ( 0.145 -0.373 -0.030) 0.401 14.300 ( -0.539 1.087 -1.721) 2.105 14.300 ( 0.539 1.087 -1.721) 2.105 14.387 ( -0.751 -0.997 -1.337) 1.829 14.387 ( 0.751 -0.997 -1.337) 1.829 14.555 ( -0.315 2.316 0.130) 2.341 14.555 ( 0.315 2.316 0.130) 2.341 14.705 ( -0.190 -2.608 1.537) 3.033 14.705 ( 0.190 -2.608 1.537) 3.033 15.045 ( -0.504 2.618 0.194) 2.674 15.045 ( 0.504 2.618 0.194) 2.674 15.183 ( -0.894 -1.826 0.295) 2.054 15.183 ( 0.894 -1.826 0.295) 2.054 ======================= Grid point 84 (33/36) ======================= q-point: ( 0.00 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 9.55e-07 9.55e-07 9.55e-07 9.55e-07 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.806 ( 0.000 7.431 2.787) 7.936 0.836 ( 0.000 5.462 3.480) 6.477 1.055 ( 0.000 4.011 2.520) 4.736 1.193 ( 0.000 -8.394 2.175) 8.671 1.287 ( 0.000 2.225 -11.023) 11.245 1.296 ( 0.000 0.342 -3.342) 3.359 1.591 ( 0.000 -5.729 0.266) 5.735 1.594 ( 0.000 -5.076 0.358) 5.088 1.690 ( 0.000 3.193 3.580) 4.798 1.798 ( 0.000 2.924 -3.294) 4.405 1.827 ( 0.000 -5.160 0.646) 5.200 1.848 ( 0.000 0.798 0.775) 1.112 1.972 ( 0.000 5.119 6.714) 8.442 2.029 ( 0.000 -2.639 -2.042) 3.337 2.079 ( 0.000 3.951 2.188) 4.516 2.167 ( 0.000 -4.860 -1.385) 5.054 2.232 ( 0.000 0.027 2.482) 2.482 2.245 ( 0.000 2.498 -1.271) 2.803 2.317 ( 0.000 3.461 0.881) 3.571 2.366 ( 0.000 -3.066 2.096) 3.714 2.483 ( 0.000 1.761 1.947) 2.625 2.502 ( 0.000 0.462 0.060) 0.466 2.529 ( 0.000 2.967 -1.142) 3.179 2.532 ( 0.000 3.515 -3.500) 4.961 2.680 ( 0.000 3.666 -0.728) 3.738 2.698 ( 0.000 2.290 -2.007) 3.045 2.822 ( 0.000 -2.159 2.589) 3.371 2.843 ( 0.000 0.268 4.010) 4.019 2.885 ( 0.000 -6.407 -1.386) 6.555 2.888 ( 0.000 -2.402 0.769) 2.522 2.921 ( 0.000 1.877 4.912) 5.258 2.936 ( 0.000 1.627 4.205) 4.509 3.051 ( 0.000 1.849 0.963) 2.085 3.084 ( 0.000 2.960 -3.083) 4.274 3.195 ( 0.000 -2.198 1.023) 2.424 3.209 ( 0.000 -4.892 -1.169) 5.030 3.292 ( 0.000 0.562 -0.564) 0.796 3.326 ( 0.000 -2.359 2.948) 3.776 3.336 ( 0.000 -1.881 -2.141) 2.850 3.376 ( 0.000 -4.560 -0.584) 4.597 3.503 ( 0.000 0.566 0.839) 1.012 3.524 ( 0.000 -1.687 -1.155) 2.044 3.602 ( 0.000 -0.011 4.178) 4.178 3.627 ( 0.000 -3.164 2.753) 4.194 3.706 ( 0.000 0.442 2.100) 2.146 3.714 ( 0.000 -0.292 1.587) 1.614 3.794 ( 0.000 0.748 -3.271) 3.356 3.799 ( 0.000 0.480 -3.695) 3.726 3.837 ( 0.000 -0.869 0.775) 1.164 3.838 ( 0.000 -1.186 0.395) 1.250 3.980 ( 0.000 2.481 -0.739) 2.589 4.018 ( 0.000 -0.307 -3.879) 3.892 4.064 ( 0.000 2.374 1.994) 3.100 4.104 ( 0.000 0.050 -1.378) 1.379 4.184 ( 0.000 2.144 0.960) 2.349 4.216 ( 0.000 -0.139 -1.600) 1.606 4.462 ( 0.000 0.714 2.247) 2.357 4.487 ( 0.000 -0.368 0.009) 0.368 4.526 ( 0.000 1.389 -1.284) 1.891 4.567 ( 0.000 -1.260 -5.079) 5.233 5.299 ( 0.000 -0.351 -1.108) 1.163 5.300 ( 0.000 -0.484 -0.949) 1.065 5.340 ( 0.000 -0.430 -0.094) 0.440 5.341 ( 0.000 -0.373 -0.322) 0.493 5.487 ( 0.000 3.017 -0.306) 3.033 5.491 ( 0.000 2.876 -0.587) 2.936 5.570 ( 0.000 -1.861 0.303) 1.886 5.579 ( 0.000 -2.596 -0.471) 2.638 5.874 ( 0.000 0.724 0.909) 1.162 5.888 ( 0.000 -0.618 -0.070) 0.622 5.970 ( 0.000 0.096 -0.018) 0.098 5.986 ( 0.000 -1.424 -1.128) 1.817 6.088 ( 0.000 0.329 -0.180) 0.375 6.090 ( 0.000 0.133 -0.619) 0.633 6.131 ( 0.000 -0.209 -0.190) 0.283 6.137 ( 0.000 -0.850 -0.472) 0.972 6.189 ( 0.000 2.088 0.592) 2.170 6.205 ( 0.000 0.538 -0.739) 0.914 6.254 ( 0.000 0.231 0.985) 1.012 6.264 ( 0.000 -0.906 0.070) 0.908 12.428 ( 0.000 0.194 0.164) 0.254 12.431 ( 0.000 0.363 -0.123) 0.383 12.433 ( 0.000 -0.356 0.325) 0.482 12.440 ( 0.000 -0.499 -0.243) 0.555 14.354 ( 0.000 2.512 1.152) 2.764 14.400 ( 0.000 2.346 -1.988) 3.075 14.404 ( 0.000 -1.736 0.815) 1.918 14.459 ( 0.000 -2.721 -3.054) 4.091 14.590 ( 0.000 2.213 1.068) 2.457 14.598 ( 0.000 1.388 0.331) 1.427 14.780 ( 0.000 -0.439 1.592) 1.651 14.787 ( 0.000 -1.134 0.941) 1.474 14.952 ( 0.000 -0.498 0.152) 0.520 14.960 ( 0.000 -1.439 -0.523) 1.531 15.149 ( 0.000 1.146 0.458) 1.235 15.164 ( 0.000 -0.361 -0.894) 0.964 ======================= Grid point 85 (34/36) ======================= q-point: ( 0.17 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 9.55e-07 9.55e-07 9.55e-07 9.55e-07 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.869 ( 4.467 7.376 1.800) 8.809 0.878 ( 5.983 5.750 2.339) 8.621 1.094 ( 4.042 2.448 3.661) 5.978 1.247 ( 4.193 -10.612 -4.683) 12.334 1.287 ( 3.252 6.631 0.284) 7.391 1.364 ( 4.832 -2.248 -6.631) 8.507 1.588 ( 0.643 -2.374 2.543) 3.538 1.643 ( 2.126 0.871 1.678) 2.845 1.676 ( -0.231 -4.273 0.126) 4.281 1.742 ( -3.777 -0.459 0.070) 3.805 1.867 ( 4.838 -1.747 -2.608) 5.767 1.898 ( 3.858 -1.190 -0.405) 4.058 1.997 ( -0.207 4.371 5.747) 7.223 2.019 ( -1.785 -2.068 0.468) 2.772 2.053 ( -2.664 3.911 -0.612) 4.771 2.156 ( -1.081 -4.078 -3.963) 5.789 2.224 ( -1.699 1.072 -0.001) 2.009 2.225 ( -0.799 -0.798 1.225) 1.666 2.347 ( 3.935 5.422 3.611) 7.611 2.399 ( 1.772 -2.065 2.698) 3.831 2.468 ( -1.090 0.896 -0.567) 1.521 2.472 ( -3.306 4.430 -0.332) 5.537 2.514 ( 1.522 -1.083 -0.001) 1.868 2.522 ( -0.640 0.636 -1.389) 1.657 2.698 ( 0.878 2.604 -0.173) 2.753 2.717 ( 2.247 2.202 -1.894) 3.672 2.819 ( -0.169 -0.258 2.304) 2.324 2.851 ( -0.284 -1.391 2.544) 2.914 2.867 ( -1.065 -2.352 3.554) 4.393 2.894 ( -0.138 -1.512 2.774) 3.163 2.935 ( 2.042 0.890 2.005) 2.997 2.946 ( 1.212 0.945 2.951) 3.327 3.044 ( -0.963 0.264 -0.890) 1.338 3.061 ( -2.129 -0.070 -2.784) 3.506 3.219 ( 1.867 0.670 2.863) 3.483 3.238 ( 2.399 -3.568 -0.017) 4.300 3.264 ( -0.955 0.871 -1.392) 1.900 3.305 ( -2.156 0.463 -3.383) 4.038 3.342 ( 0.244 -2.907 2.987) 4.176 3.393 ( 0.219 -4.385 -0.419) 4.411 3.499 ( -0.116 0.834 1.578) 1.789 3.521 ( 0.324 -2.258 -0.392) 2.315 3.586 ( -1.438 -0.067 3.197) 3.506 3.612 ( -1.331 -2.329 1.509) 3.078 3.702 ( -0.154 1.047 1.579) 1.901 3.721 ( 0.745 -1.025 -0.029) 1.268 3.798 ( 0.460 1.212 -2.239) 2.587 3.813 ( 0.832 -0.047 -2.868) 2.987 3.847 ( 1.181 0.024 0.027) 1.182 3.854 ( 1.978 -0.495 -0.392) 2.076 3.966 ( -1.142 2.498 -0.659) 2.825 4.002 ( -1.413 -0.078 -3.529) 3.802 4.066 ( -0.552 4.703 2.128) 5.191 4.111 ( -1.295 3.390 -1.597) 3.965 4.179 ( 0.438 -2.511 1.309) 2.866 4.214 ( -0.641 -2.816 -1.673) 3.337 4.470 ( 0.485 0.487 2.310) 2.411 4.491 ( 0.498 -1.134 -0.147) 1.248 4.510 ( -1.453 2.022 -1.191) 2.760 4.548 ( -1.518 -1.732 -4.359) 4.930 5.292 ( -0.460 -0.427 -0.667) 0.916 5.295 ( -0.473 -0.688 -0.864) 1.201 5.338 ( -0.175 -0.156 -0.076) 0.247 5.344 ( -0.040 -0.784 -0.684) 1.041 5.494 ( 0.847 2.625 -0.079) 2.759 5.499 ( 0.869 2.452 -0.479) 2.646 5.567 ( -0.232 -1.315 0.347) 1.379 5.577 ( -0.284 -2.010 -0.440) 2.077 5.881 ( 0.706 0.474 0.823) 1.183 5.891 ( 0.424 -0.527 0.166) 0.696 5.958 ( -1.049 0.356 -0.136) 1.116 5.974 ( -1.035 -1.292 -1.265) 2.083 6.082 ( -0.343 0.213 -0.079) 0.412 6.088 ( -0.204 -0.240 -0.592) 0.671 6.124 ( -0.658 -0.317 -0.211) 0.760 6.130 ( -0.730 -0.880 -0.549) 1.268 6.203 ( 1.317 2.190 0.833) 2.688 6.221 ( 1.382 0.769 -0.664) 1.715 6.263 ( 0.720 0.214 0.877) 1.155 6.273 ( 0.769 -0.656 0.053) 1.013 12.428 ( 0.056 0.274 0.231) 0.362 12.433 ( 0.147 0.248 -0.179) 0.339 12.435 ( 0.160 -0.316 0.288) 0.457 12.441 ( 0.137 -0.469 -0.258) 0.552 14.344 ( -0.894 2.295 0.689) 2.558 14.385 ( -1.557 2.021 -1.827) 3.138 14.391 ( -1.282 -1.515 0.221) 1.997 14.438 ( -2.120 -2.448 -2.907) 4.352 14.592 ( 0.174 2.154 0.987) 2.376 14.599 ( 0.103 1.430 0.292) 1.463 14.732 ( -3.685 -0.879 1.179) 3.967 14.738 ( -3.835 -1.346 0.559) 4.102 14.998 ( 3.700 0.121 0.758) 3.779 15.008 ( 3.841 -0.903 -0.097) 3.947 15.148 ( -0.172 0.959 0.635) 1.163 15.165 ( -0.025 -0.760 -0.860) 1.148 ======================= Grid point 86 (35/36) ======================= q-point: ( 0.33 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 9.55e-07 9.55e-07 9.55e-07 9.55e-07 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.956 ( 5.062 11.235 1.086) 12.370 1.003 ( 5.263 11.757 -2.617) 13.144 1.195 ( 7.043 -5.646 5.228) 10.432 1.333 ( 6.027 -6.958 -3.817) 9.965 1.371 ( 2.919 -0.865 1.172) 3.263 1.450 ( 3.753 -0.613 -4.335) 5.767 1.569 ( -3.251 -5.155 1.957) 6.401 1.615 ( -5.128 -4.878 -0.976) 7.145 1.679 ( 3.435 5.695 4.611) 8.092 1.779 ( 4.912 -2.401 0.928) 5.546 1.887 ( -4.018 3.764 2.401) 6.006 1.944 ( -3.108 -1.837 0.973) 3.739 1.978 ( 2.474 1.262 2.376) 3.655 2.012 ( 1.943 6.038 -2.199) 6.713 2.060 ( 4.931 -4.927 -2.167) 7.300 2.138 ( 0.117 -2.799 -4.522) 5.320 2.147 ( -5.036 2.480 -1.971) 5.949 2.194 ( -2.675 -3.961 -3.055) 5.673 2.317 ( -7.117 -1.163 0.244) 7.216 2.374 ( -5.508 -4.806 -3.769) 8.224 2.485 ( 4.599 5.103 3.760) 7.831 2.526 ( 3.453 2.472 -0.029) 4.247 2.544 ( 5.425 -0.448 3.893) 6.692 2.591 ( 4.600 -1.214 -0.145) 4.760 2.714 ( 1.595 3.383 3.206) 4.926 2.761 ( 1.921 1.056 0.081) 2.194 2.798 ( -1.650 0.693 4.067) 4.443 2.821 ( -1.829 -1.787 2.182) 3.361 2.872 ( 0.622 1.070 4.143) 4.324 2.894 ( 0.948 -0.086 1.515) 1.790 2.945 ( -1.373 0.353 1.888) 2.361 3.005 ( -1.415 -3.272 0.119) 3.567 3.011 ( 2.739 2.550 0.392) 3.762 3.054 ( 3.060 -1.973 -1.199) 3.834 3.211 ( -2.436 4.867 1.919) 5.771 3.220 ( -4.003 3.063 2.027) 5.433 3.297 ( 2.275 -2.276 -0.768) 3.308 3.304 ( 2.056 -2.617 -1.648) 3.713 3.338 ( -0.342 -0.830 0.592) 1.075 3.368 ( -2.477 -2.427 -0.649) 3.528 3.511 ( 1.183 1.357 2.537) 3.111 3.537 ( 1.125 -1.297 0.303) 1.743 3.556 ( -1.768 1.379 1.524) 2.711 3.587 ( -1.231 -0.633 -0.489) 1.469 3.719 ( 2.194 0.521 -0.061) 2.256 3.747 ( 2.150 -1.686 -1.576) 3.154 3.797 ( -0.949 2.189 -1.054) 2.608 3.820 ( -0.304 0.197 -2.260) 2.289 3.879 ( 1.952 1.735 -0.334) 2.633 3.898 ( 2.287 1.471 -1.674) 3.194 3.958 ( 0.852 -0.257 0.192) 0.910 3.979 ( -1.126 1.579 -1.143) 2.251 4.041 ( -0.436 1.994 0.193) 2.050 4.067 ( -2.826 5.207 -1.486) 6.108 4.147 ( -4.055 -6.424 0.832) 7.642 4.191 ( -2.958 -5.635 -3.181) 7.114 4.465 ( -0.463 2.450 1.081) 2.718 4.484 ( -0.990 2.606 -0.255) 2.800 4.510 ( 1.306 -2.390 0.519) 2.772 4.535 ( -0.091 -3.282 -1.479) 3.601 5.288 ( 0.074 -0.387 -0.334) 0.516 5.290 ( 0.084 -0.502 -0.586) 0.776 5.327 ( -0.922 -0.785 -0.025) 1.212 5.334 ( -0.993 -1.427 -0.752) 1.894 5.518 ( 1.631 1.788 0.089) 2.422 5.521 ( 1.451 1.695 -0.229) 2.243 5.561 ( -0.444 -0.210 0.311) 0.582 5.568 ( -0.668 -0.720 -0.301) 1.027 5.896 ( 1.000 0.463 0.711) 1.311 5.907 ( 1.283 -0.557 -0.077) 1.401 5.939 ( -0.998 0.483 -0.148) 1.119 5.954 ( -1.065 -1.061 -1.209) 1.929 6.081 ( 0.222 -0.076 -0.151) 0.279 6.087 ( 0.141 -0.561 -0.628) 0.854 6.109 ( -0.876 -0.554 -0.331) 1.088 6.113 ( -0.991 -0.882 -0.609) 1.460 6.230 ( 1.394 2.319 1.106) 2.923 6.245 ( 1.079 1.405 -0.287) 1.795 6.272 ( 0.180 0.129 0.982) 1.007 6.283 ( 0.081 -0.361 0.075) 0.378 12.430 ( 0.194 0.308 0.221) 0.426 12.435 ( 0.066 0.248 -0.208) 0.330 12.438 ( 0.154 -0.373 0.256) 0.478 12.443 ( -0.003 -0.427 -0.200) 0.471 14.328 ( -0.641 1.865 -0.477) 2.029 14.352 ( -1.769 1.990 -2.166) 3.432 14.366 ( -1.122 -1.700 -0.416) 2.079 14.393 ( -2.454 -1.901 -2.428) 3.941 14.597 ( 0.442 2.272 0.775) 2.441 14.602 ( 0.271 1.852 0.250) 1.888 14.675 ( -2.258 -1.741 0.960) 3.008 14.678 ( -2.404 -1.867 0.587) 3.100 15.060 ( 2.804 1.315 1.041) 3.267 15.072 ( 2.794 0.362 -0.024) 2.818 15.142 ( -0.502 -0.081 0.993) 1.116 15.159 ( -0.732 -1.541 -0.498) 1.778 ======================= Grid point 87 (36/36) ======================= q-point: (-0.50 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 9.55e-07 9.55e-07 9.55e-07 9.55e-07 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.030 ( -2.130 16.207 -1.752) 16.440 1.030 ( 2.130 16.207 -1.752) 16.440 1.333 ( -6.128 -13.879 2.819) 15.431 1.333 ( 6.128 -13.879 2.819) 15.431 1.462 ( -4.497 0.861 0.371) 4.594 1.462 ( 4.497 0.861 0.371) 4.594 1.523 ( -1.830 -3.844 -3.669) 5.620 1.523 ( 1.830 -3.844 -3.669) 5.620 1.782 ( -6.625 4.737 6.763) 10.587 1.782 ( 6.625 4.737 6.763) 10.587 1.869 ( -4.322 -1.223 2.026) 4.927 1.869 ( 4.322 -1.223 2.026) 4.927 2.028 ( -4.046 6.127 -3.172) 7.998 2.028 ( 4.046 6.127 -3.172) 7.998 2.097 ( -1.229 -1.175 -1.533) 2.290 2.097 ( 1.229 -1.175 -1.533) 2.290 2.180 ( -6.541 -3.376 -1.858) 7.592 2.180 ( 6.541 -3.376 -1.858) 7.592 2.252 ( -7.056 -7.324 -5.872) 11.744 2.252 ( 7.056 -7.324 -5.872) 11.744 2.552 ( -1.409 3.265 2.172) 4.167 2.552 ( 1.409 3.265 2.172) 4.167 2.605 ( -1.476 -2.636 1.265) 3.275 2.605 ( 1.476 -2.636 1.265) 3.275 2.768 ( -1.278 3.222 2.240) 4.127 2.768 ( 1.278 3.222 2.240) 4.127 2.800 ( -1.502 -0.432 2.814) 3.219 2.800 ( 1.502 -0.432 2.814) 3.219 2.898 ( -2.637 1.384 2.984) 4.216 2.898 ( 2.637 1.384 2.984) 4.216 2.928 ( -1.259 -0.841 1.864) 2.401 2.928 ( 1.259 -0.841 1.864) 2.401 3.120 ( -4.953 2.561 2.181) 5.988 3.120 ( 4.953 2.561 2.181) 5.988 3.143 ( -3.959 0.498 0.469) 4.017 3.143 ( 3.959 0.498 0.469) 4.017 3.324 ( -0.783 -0.256 -0.620) 1.031 3.324 ( 0.783 -0.256 -0.620) 1.031 3.335 ( -0.249 -2.487 -0.777) 2.617 3.335 ( 0.249 -2.487 -0.777) 2.617 3.528 ( -1.045 3.065 2.001) 3.807 3.528 ( 1.045 3.065 2.001) 3.807 3.564 ( -1.522 -0.074 -0.568) 1.626 3.564 ( 1.522 -0.074 -0.568) 1.626 3.763 ( -2.308 1.607 -0.428) 2.844 3.763 ( 2.308 1.607 -0.428) 2.844 3.795 ( -2.494 -0.799 -2.696) 3.758 3.795 ( 2.494 -0.799 -2.696) 3.758 3.912 ( -1.347 4.946 -0.737) 5.179 3.912 ( 1.347 4.946 -0.737) 5.179 3.967 ( -0.924 1.099 -0.140) 1.442 3.967 ( 0.924 1.099 -0.140) 1.442 4.062 ( -3.248 -3.110 0.114) 4.498 4.062 ( 3.248 -3.110 0.114) 4.498 4.102 ( -5.211 -5.213 -2.949) 7.939 4.102 ( 5.211 -5.213 -2.949) 7.939 4.469 ( -0.685 3.181 0.646) 3.317 4.469 ( 0.685 3.181 0.646) 3.317 4.530 ( -0.648 -3.446 0.196) 3.512 4.530 ( 0.648 -3.446 0.196) 3.512 5.293 ( -0.183 0.268 -0.281) 0.429 5.293 ( 0.183 0.268 -0.281) 0.429 5.317 ( -0.380 -2.116 -0.378) 2.182 5.317 ( 0.380 -2.116 -0.378) 2.182 5.542 ( -0.121 1.286 -0.047) 1.292 5.542 ( 0.121 1.286 -0.047) 1.292 5.553 ( -0.376 0.206 0.054) 0.432 5.553 ( 0.376 0.206 0.054) 0.432 5.917 ( -1.057 0.750 0.040) 1.297 5.917 ( 1.057 0.750 0.040) 1.297 5.934 ( -1.151 -1.008 -0.473) 1.601 5.934 ( 1.151 -1.008 -0.473) 1.601 6.089 ( -0.373 -0.191 -0.523) 0.670 6.089 ( 0.373 -0.191 -0.523) 0.670 6.099 ( -0.289 -1.001 -0.444) 1.132 6.099 ( 0.289 -1.001 -0.444) 1.132 6.250 ( -0.650 2.310 0.704) 2.500 6.250 ( 0.650 2.310 0.704) 2.500 6.277 ( -0.503 -0.348 0.453) 0.761 6.277 ( 0.503 -0.348 0.453) 0.761 12.434 ( -0.183 0.293 0.060) 0.350 12.434 ( 0.183 0.293 0.060) 0.350 12.441 ( -0.178 -0.423 -0.013) 0.459 12.441 ( 0.178 -0.423 -0.013) 0.459 14.328 ( -0.690 1.743 -1.694) 2.527 14.328 ( 0.690 1.743 -1.694) 2.527 14.361 ( -0.776 -1.646 -1.486) 2.350 14.361 ( 0.776 -1.646 -1.486) 2.350 14.605 ( -0.169 2.676 0.402) 2.711 14.605 ( 0.169 2.676 0.402) 2.711 14.654 ( -0.088 -2.589 0.857) 2.729 14.654 ( 0.088 -2.589 0.857) 2.729 15.095 ( -0.698 2.520 0.469) 2.656 15.095 ( 0.698 2.520 0.469) 2.656 15.141 ( -0.850 -2.365 0.455) 2.554 15.141 ( 0.850 -2.365 0.455) 2.554 =================== 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 3/14400 10.0 37.397 29.183 15.872 0.000 0.000 -0.000 3/14400 20.0 8.555 6.680 3.934 0.000 0.000 -0.000 3/14400 30.0 3.912 3.293 1.934 0.000 0.000 -0.000 3/14400 40.0 2.430 2.135 1.245 0.000 0.000 -0.000 3/14400 50.0 1.750 1.577 0.916 0.000 0.000 -0.000 3/14400 60.0 1.369 1.253 0.726 0.000 0.000 -0.000 3/14400 70.0 1.126 1.043 0.602 0.000 0.000 -0.000 3/14400 80.0 0.958 0.895 0.516 0.000 0.000 -0.000 3/14400 90.0 0.836 0.785 0.452 0.000 0.000 -0.000 3/14400 100.0 0.742 0.700 0.403 0.000 0.000 -0.000 3/14400 110.0 0.668 0.632 0.364 0.000 0.000 -0.000 3/14400 120.0 0.608 0.577 0.332 0.000 0.000 -0.000 3/14400 130.0 0.558 0.531 0.306 0.000 0.000 -0.000 3/14400 140.0 0.517 0.492 0.284 0.000 0.000 -0.000 3/14400 150.0 0.481 0.459 0.265 0.000 0.000 -0.000 3/14400 160.0 0.451 0.430 0.249 0.000 0.000 -0.000 3/14400 170.0 0.424 0.405 0.235 0.000 0.000 -0.000 3/14400 180.0 0.400 0.383 0.222 0.000 0.000 -0.000 3/14400 190.0 0.379 0.363 0.211 0.000 0.000 -0.000 3/14400 200.0 0.360 0.345 0.201 0.000 0.000 -0.000 3/14400 210.0 0.343 0.329 0.192 0.000 0.000 -0.000 3/14400 220.0 0.328 0.314 0.184 0.000 0.000 -0.000 3/14400 230.0 0.314 0.301 0.176 0.000 0.000 -0.000 3/14400 240.0 0.301 0.289 0.170 0.000 0.000 -0.000 3/14400 250.0 0.289 0.277 0.163 0.000 0.000 -0.000 3/14400 260.0 0.279 0.267 0.157 0.000 0.000 -0.000 3/14400 270.0 0.269 0.257 0.152 0.000 0.000 -0.000 3/14400 280.0 0.259 0.249 0.147 0.000 0.000 -0.000 3/14400 290.0 0.251 0.240 0.142 0.000 0.000 -0.000 3/14400 300.0 0.242 0.233 0.138 0.000 0.000 -0.000 3/14400 310.0 0.235 0.225 0.134 0.000 0.000 -0.000 3/14400 320.0 0.228 0.218 0.130 0.000 0.000 -0.000 3/14400 330.0 0.221 0.212 0.126 0.000 0.000 -0.000 3/14400 340.0 0.215 0.206 0.123 0.000 0.000 -0.000 3/14400 350.0 0.209 0.200 0.119 0.000 0.000 -0.000 3/14400 360.0 0.203 0.195 0.116 0.000 0.000 -0.000 3/14400 370.0 0.198 0.190 0.113 0.000 0.000 -0.000 3/14400 380.0 0.193 0.185 0.111 0.000 0.000 -0.000 3/14400 390.0 0.188 0.180 0.108 0.000 0.000 -0.000 3/14400 400.0 0.183 0.176 0.105 0.000 0.000 -0.000 3/14400 410.0 0.179 0.172 0.103 0.000 0.000 -0.000 3/14400 420.0 0.175 0.168 0.101 0.000 0.000 -0.000 3/14400 430.0 0.171 0.164 0.098 0.000 0.000 -0.000 3/14400 440.0 0.167 0.160 0.096 0.000 0.000 -0.000 3/14400 450.0 0.164 0.157 0.094 0.000 0.000 -0.000 3/14400 460.0 0.160 0.154 0.092 0.000 0.000 -0.000 3/14400 470.0 0.157 0.150 0.091 0.000 0.000 -0.000 3/14400 480.0 0.154 0.147 0.089 0.000 0.000 -0.000 3/14400 490.0 0.151 0.144 0.087 0.000 0.000 -0.000 3/14400 500.0 0.148 0.142 0.085 0.000 0.000 -0.000 3/14400 510.0 0.145 0.139 0.084 0.000 0.000 -0.000 3/14400 520.0 0.142 0.136 0.082 0.000 0.000 -0.000 3/14400 530.0 0.139 0.134 0.081 0.000 0.000 -0.000 3/14400 540.0 0.137 0.131 0.079 0.000 0.000 -0.000 3/14400 550.0 0.135 0.129 0.078 0.000 0.000 -0.000 3/14400 560.0 0.132 0.127 0.077 0.000 0.000 -0.000 3/14400 570.0 0.130 0.125 0.075 0.000 0.000 -0.000 3/14400 580.0 0.128 0.123 0.074 0.000 0.000 -0.000 3/14400 590.0 0.126 0.121 0.073 0.000 0.000 -0.000 3/14400 600.0 0.124 0.119 0.072 0.000 0.000 -0.000 3/14400 610.0 0.122 0.117 0.071 0.000 0.000 -0.000 3/14400 620.0 0.120 0.115 0.070 0.000 0.000 -0.000 3/14400 630.0 0.118 0.113 0.069 0.000 0.000 -0.000 3/14400 640.0 0.116 0.111 0.068 0.000 0.000 -0.000 3/14400 650.0 0.114 0.110 0.067 0.000 0.000 -0.000 3/14400 660.0 0.113 0.108 0.066 0.000 0.000 -0.000 3/14400 670.0 0.111 0.106 0.065 0.000 0.000 -0.000 3/14400 680.0 0.109 0.105 0.064 0.000 0.000 -0.000 3/14400 690.0 0.108 0.103 0.063 0.000 0.000 -0.000 3/14400 700.0 0.106 0.102 0.062 0.000 0.000 -0.000 3/14400 710.0 0.105 0.101 0.061 0.000 0.000 -0.000 3/14400 720.0 0.103 0.099 0.060 0.000 0.000 -0.000 3/14400 730.0 0.102 0.098 0.059 0.000 0.000 -0.000 3/14400 740.0 0.101 0.097 0.059 0.000 0.000 -0.000 3/14400 750.0 0.099 0.095 0.058 0.000 0.000 -0.000 3/14400 760.0 0.098 0.094 0.057 0.000 0.000 -0.000 3/14400 770.0 0.097 0.093 0.057 0.000 0.000 -0.000 3/14400 780.0 0.096 0.092 0.056 0.000 0.000 -0.000 3/14400 790.0 0.094 0.090 0.055 0.000 0.000 -0.000 3/14400 800.0 0.093 0.089 0.054 0.000 0.000 -0.000 3/14400 810.0 0.092 0.088 0.054 0.000 0.000 -0.000 3/14400 820.0 0.091 0.087 0.053 0.000 0.000 -0.000 3/14400 830.0 0.090 0.086 0.053 0.000 0.000 -0.000 3/14400 840.0 0.089 0.085 0.052 0.000 0.000 -0.000 3/14400 850.0 0.088 0.084 0.051 0.000 0.000 -0.000 3/14400 860.0 0.087 0.083 0.051 0.000 0.000 -0.000 3/14400 870.0 0.086 0.082 0.050 0.000 0.000 -0.000 3/14400 880.0 0.085 0.081 0.050 0.000 0.000 -0.000 3/14400 890.0 0.084 0.080 0.049 0.000 0.000 -0.000 3/14400 900.0 0.083 0.080 0.049 0.000 0.000 -0.000 3/14400 910.0 0.082 0.079 0.048 0.000 0.000 -0.000 3/14400 920.0 0.081 0.078 0.048 0.000 0.000 -0.000 3/14400 930.0 0.080 0.077 0.047 0.000 0.000 -0.000 3/14400 940.0 0.080 0.076 0.047 0.000 0.000 -0.000 3/14400 950.0 0.079 0.075 0.046 0.000 0.000 -0.000 3/14400 960.0 0.078 0.075 0.046 0.000 0.000 -0.000 3/14400 970.0 0.077 0.074 0.045 0.000 0.000 -0.000 3/14400 980.0 0.076 0.073 0.045 0.000 0.000 -0.000 3/14400 990.0 0.076 0.072 0.044 0.000 0.000 -0.000 3/14400 1000.0 0.075 0.072 0.044 0.000 0.000 -0.000 3/14400 Thermal conductivity related properties were written into "kappa-m655.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:41:34]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|