----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 01:07:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 2] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) Number of symmetry operations in supercell: 72 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.515912224607090 4.339313946082494 2.442173476666664 b -7.515912224607075 4.339313946082494 2.442173476666664 c 0.000000000000008 -8.678627892165000 2.442173476666664 Atomic positions (fractional): *1 B 0.36826927199808 0.25000000000000 0.13173072800192 10.811 2 B 0.86826927199808 0.63173072800192 0.75000000000000 10.811 3 B 0.63173072800192 0.75000000000000 0.86826927199808 10.811 4 B 0.25000000000000 0.13173072800192 0.36826927199808 10.811 5 B 0.13173072800192 0.36826927199808 0.25000000000000 10.811 6 B 0.75000000000000 0.86826927199808 0.63173072800192 10.811 *7 Na 0.78749534381463 0.71250465618537 0.25000000000000 22.990 8 Na 0.25000000000000 0.78749534381463 0.71250465618537 22.990 9 Na 0.28749534381463 0.75000000000000 0.21250465618537 22.990 10 Na 0.21250465618537 0.28749534381463 0.75000000000000 22.990 11 Na 0.71250465618537 0.25000000000000 0.78749534381463 22.990 12 Na 0.75000000000000 0.21250465618537 0.28749534381463 22.990 *13 S 0.12610418279713 0.25000000000000 0.37389581720287 32.065 *14 S 0.98607938320824 0.51392061679176 0.75000000000000 32.065 15 S 0.51392061679176 0.75000000000000 0.98607938320824 32.065 16 S 0.25000000000000 0.01392061679176 0.48607938320824 32.065 17 S 0.01392061679176 0.48607938320824 0.25000000000000 32.065 18 S 0.48607938320824 0.25000000000000 0.01392061679176 32.065 19 S 0.37389581720287 0.12610418279713 0.25000000000000 32.065 20 S 0.25000000000000 0.37389581720287 0.12610418279713 32.065 21 S 0.87389581720287 0.75000000000000 0.62610418279713 32.065 22 S 0.62610418279713 0.87389581720287 0.75000000000000 32.065 23 S 0.75000000000000 0.62610418279714 0.87389581720287 32.065 24 S 0.75000000000000 0.98607938320824 0.51392061679176 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 15.031824449214167 0.000000000000000 0.000000000000000 b -7.515912224607083 13.017941838247495 0.000000000000000 c 0.000000000000000 0.000000000000000 7.326520430000000 Atomic positions (fractional): *1 B 0.11826927199808 0.11826927199808 0.25000000000000 10.811 > 1 2 B 0.11826927199808 0.00000000000000 0.75000000000000 10.811 > 2 3 B 0.54839739466859 0.21506406133525 0.08333333333333 10.811 > 3 4 B 0.33333333333333 0.54839739466859 0.91666666666667 10.811 > 4 5 B 0.54839739466859 0.33333333333333 0.58333333333333 10.811 > 5 6 B 0.33333333333333 0.78493593866475 0.41666666666667 10.811 > 6 7 B 0.78493593866475 0.45160260533141 0.58333333333333 10.811 > 1 8 B 0.78493593866475 0.33333333333333 0.08333333333333 10.811 > 2 9 B 0.21506406133525 0.54839739466859 0.41666666666667 10.811 > 3 10 B 0.00000000000000 0.88173072800192 0.25000000000000 10.811 > 4 11 B 0.21506406133525 0.66666666666667 0.91666666666667 10.811 > 5 12 B 0.00000000000000 0.11826927199808 0.75000000000000 10.811 > 6 13 B 0.45160260533141 0.78493593866475 0.91666666666667 10.811 > 1 14 B 0.45160260533141 0.66666666666667 0.41666666666667 10.811 > 2 15 B 0.88173072800192 0.88173072800192 0.75000000000000 10.811 > 3 16 B 0.66666666666667 0.21506406133525 0.58333333333333 10.811 > 4 17 B 0.88173072800192 0.00000000000000 0.25000000000000 10.811 > 5 18 B 0.66666666666667 0.45160260533141 0.08333333333333 10.811 > 6 *19 Na 0.20416201048130 0.33333333333333 0.58333333333333 22.990 > 7 20 Na 0.33333333333333 0.20416201048130 0.91666666666667 22.990 > 8 21 Na 0.20416201048130 0.87082867714796 0.08333333333333 22.990 > 9 22 Na 0.46250465618537 0.00000000000000 0.75000000000000 22.990 > 10 23 Na 0.46250465618537 0.46250465618537 0.25000000000000 22.990 > 11 24 Na 0.33333333333333 0.12917132285204 0.41666666666667 22.990 > 12 25 Na 0.87082867714796 0.66666666666667 0.91666666666667 22.990 > 7 26 Na 0.00000000000000 0.53749534381463 0.25000000000000 22.990 > 8 27 Na 0.87082867714796 0.20416201048130 0.41666666666667 22.990 > 9 28 Na 0.12917132285204 0.33333333333333 0.08333333333333 22.990 > 10 29 Na 0.12917132285204 0.79583798951870 0.58333333333333 22.990 > 11 30 Na 0.00000000000000 0.46250465618537 0.75000000000000 22.990 > 12 31 Na 0.53749534381463 0.00000000000000 0.25000000000000 22.990 > 7 32 Na 0.66666666666667 0.87082867714796 0.58333333333333 22.990 > 8 33 Na 0.53749534381463 0.53749534381463 0.75000000000000 22.990 > 9 34 Na 0.79583798951870 0.66666666666667 0.41666666666667 22.990 > 10 35 Na 0.79583798951870 0.12917132285204 0.91666666666667 22.990 > 11 36 Na 0.66666666666667 0.79583798951870 0.08333333333333 22.990 > 12 *37 S 0.54277084946380 0.20943751613047 0.58333333333333 32.065 > 13 *38 S 0.23607938320824 0.00000000000000 0.75000000000000 32.065 > 14 39 S 0.43058728345843 0.09725395012509 0.08333333333333 32.065 > 15 40 S 0.33333333333333 0.43058728345843 0.91666666666667 32.065 > 16 41 S 0.43058728345843 0.33333333333333 0.58333333333333 32.065 > 17 42 S 0.23607938320824 0.23607938320824 0.25000000000000 32.065 > 18 43 S 0.12389581720287 0.00000000000000 0.25000000000000 32.065 > 19 44 S 0.33333333333333 0.79056248386953 0.91666666666667 32.065 > 20 45 S 0.12389581720287 0.12389581720287 0.75000000000000 32.065 > 21 46 S 0.54277084946380 0.33333333333333 0.08333333333333 32.065 > 22 47 S 0.33333333333333 0.54277084946380 0.41666666666667 32.065 > 23 48 S 0.33333333333333 0.90274604987491 0.41666666666667 32.065 > 24 49 S 0.20943751613047 0.54277084946380 0.91666666666667 32.065 > 13 50 S 0.90274604987491 0.33333333333333 0.08333333333333 32.065 > 14 51 S 0.09725395012509 0.43058728345843 0.41666666666667 32.065 > 15 52 S 0.00000000000000 0.76392061679176 0.25000000000000 32.065 > 16 53 S 0.09725395012509 0.66666666666667 0.91666666666667 32.065 > 17 54 S 0.90274604987491 0.56941271654157 0.58333333333333 32.065 > 18 55 S 0.79056248386953 0.33333333333333 0.58333333333333 32.065 > 19 56 S 0.00000000000000 0.12389581720287 0.25000000000000 32.065 > 20 57 S 0.79056248386953 0.45722915053620 0.08333333333333 32.065 > 21 58 S 0.20943751613047 0.66666666666667 0.41666666666667 32.065 > 22 59 S 0.00000000000000 0.87610418279713 0.75000000000000 32.065 > 23 60 S 0.00000000000000 0.23607938320824 0.75000000000000 32.065 > 24 61 S 0.87610418279713 0.87610418279713 0.25000000000000 32.065 > 13 62 S 0.56941271654157 0.66666666666667 0.41666666666667 32.065 > 14 63 S 0.76392061679176 0.76392061679176 0.75000000000000 32.065 > 15 64 S 0.66666666666667 0.09725395012509 0.58333333333333 32.065 > 16 65 S 0.76392061679176 0.00000000000000 0.25000000000000 32.065 > 17 66 S 0.56941271654157 0.90274604987491 0.91666666666667 32.065 > 18 67 S 0.45722915053620 0.66666666666667 0.91666666666667 32.065 > 19 68 S 0.66666666666667 0.45722915053620 0.58333333333333 32.065 > 20 69 S 0.45722915053620 0.79056248386953 0.41666666666667 32.065 > 21 70 S 0.87610418279713 0.00000000000000 0.75000000000000 32.065 > 22 71 S 0.66666666666667 0.20943751613047 0.08333333333333 32.065 > 23 72 S 0.66666666666667 0.56941271654157 0.08333333333333 32.065 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.031824449214167 0.000000000000000 0.000000000000000 b -7.515912224607083 13.017941838247495 0.000000000000000 c 0.000000000000000 0.000000000000000 14.653040860000001 Atomic positions (fractional): *1 B 0.11826927199808 0.11826927199808 0.12500000000000 10.811 > 1 2 B 0.11826927199808 0.11826927199808 0.62500000000000 10.811 > 1 3 B 0.11826927199808 0.00000000000000 0.37500000000000 10.811 > 2 4 B 0.11826927199808 0.00000000000000 0.87500000000000 10.811 > 2 5 B 0.54839739466859 0.21506406133525 0.04166666666667 10.811 > 3 6 B 0.54839739466859 0.21506406133525 0.54166666666667 10.811 > 3 7 B 0.33333333333333 0.54839739466859 0.45833333333333 10.811 > 4 8 B 0.33333333333333 0.54839739466859 0.95833333333333 10.811 > 4 9 B 0.54839739466859 0.33333333333333 0.29166666666667 10.811 > 5 10 B 0.54839739466859 0.33333333333333 0.79166666666667 10.811 > 5 11 B 0.33333333333333 0.78493593866475 0.20833333333333 10.811 > 6 12 B 0.33333333333333 0.78493593866475 0.70833333333333 10.811 > 6 13 B 0.78493593866475 0.45160260533141 0.29166666666667 10.811 > 1 14 B 0.78493593866475 0.45160260533141 0.79166666666667 10.811 > 1 15 B 0.78493593866475 0.33333333333333 0.04166666666667 10.811 > 2 16 B 0.78493593866475 0.33333333333333 0.54166666666667 10.811 > 2 17 B 0.21506406133525 0.54839739466859 0.20833333333333 10.811 > 3 18 B 0.21506406133525 0.54839739466859 0.70833333333333 10.811 > 3 19 B 0.00000000000000 0.88173072800192 0.12500000000000 10.811 > 4 20 B 0.00000000000000 0.88173072800192 0.62500000000000 10.811 > 4 21 B 0.21506406133525 0.66666666666667 0.45833333333333 10.811 > 5 22 B 0.21506406133525 0.66666666666667 0.95833333333333 10.811 > 5 23 B 0.00000000000000 0.11826927199808 0.37500000000000 10.811 > 6 24 B 0.00000000000000 0.11826927199808 0.87500000000000 10.811 > 6 25 B 0.45160260533141 0.78493593866475 0.45833333333333 10.811 > 1 26 B 0.45160260533141 0.78493593866475 0.95833333333333 10.811 > 1 27 B 0.45160260533141 0.66666666666667 0.20833333333333 10.811 > 2 28 B 0.45160260533141 0.66666666666667 0.70833333333333 10.811 > 2 29 B 0.88173072800192 0.88173072800192 0.37500000000000 10.811 > 3 30 B 0.88173072800192 0.88173072800192 0.87500000000000 10.811 > 3 31 B 0.66666666666667 0.21506406133525 0.29166666666667 10.811 > 4 32 B 0.66666666666667 0.21506406133525 0.79166666666667 10.811 > 4 33 B 0.88173072800192 0.00000000000000 0.12500000000000 10.811 > 5 34 B 0.88173072800192 0.00000000000000 0.62500000000000 10.811 > 5 35 B 0.66666666666667 0.45160260533141 0.04166666666667 10.811 > 6 36 B 0.66666666666667 0.45160260533141 0.54166666666667 10.811 > 6 *37 Na 0.20416201048130 0.33333333333333 0.29166666666667 22.990 > 7 38 Na 0.20416201048130 0.33333333333333 0.79166666666667 22.990 > 7 39 Na 0.33333333333333 0.20416201048130 0.45833333333333 22.990 > 8 40 Na 0.33333333333333 0.20416201048130 0.95833333333333 22.990 > 8 41 Na 0.20416201048130 0.87082867714796 0.04166666666667 22.990 > 9 42 Na 0.20416201048130 0.87082867714796 0.54166666666667 22.990 > 9 43 Na 0.46250465618537 0.00000000000000 0.37500000000000 22.990 > 10 44 Na 0.46250465618537 0.00000000000000 0.87500000000000 22.990 > 10 45 Na 0.46250465618537 0.46250465618537 0.12500000000000 22.990 > 11 46 Na 0.46250465618537 0.46250465618537 0.62500000000000 22.990 > 11 47 Na 0.33333333333333 0.12917132285204 0.20833333333333 22.990 > 12 48 Na 0.33333333333333 0.12917132285204 0.70833333333333 22.990 > 12 49 Na 0.87082867714796 0.66666666666667 0.45833333333333 22.990 > 7 50 Na 0.87082867714796 0.66666666666667 0.95833333333333 22.990 > 7 51 Na 0.00000000000000 0.53749534381463 0.12500000000000 22.990 > 8 52 Na 0.00000000000000 0.53749534381463 0.62500000000000 22.990 > 8 53 Na 0.87082867714796 0.20416201048130 0.20833333333333 22.990 > 9 54 Na 0.87082867714796 0.20416201048130 0.70833333333333 22.990 > 9 55 Na 0.12917132285204 0.33333333333333 0.04166666666667 22.990 > 10 56 Na 0.12917132285204 0.33333333333333 0.54166666666667 22.990 > 10 57 Na 0.12917132285204 0.79583798951870 0.29166666666667 22.990 > 11 58 Na 0.12917132285204 0.79583798951870 0.79166666666667 22.990 > 11 59 Na 0.00000000000000 0.46250465618537 0.37500000000000 22.990 > 12 60 Na 0.00000000000000 0.46250465618537 0.87500000000000 22.990 > 12 61 Na 0.53749534381463 0.00000000000000 0.12500000000000 22.990 > 7 62 Na 0.53749534381463 0.00000000000000 0.62500000000000 22.990 > 7 63 Na 0.66666666666667 0.87082867714796 0.29166666666667 22.990 > 8 64 Na 0.66666666666667 0.87082867714796 0.79166666666667 22.990 > 8 65 Na 0.53749534381463 0.53749534381463 0.37500000000000 22.990 > 9 66 Na 0.53749534381463 0.53749534381463 0.87500000000000 22.990 > 9 67 Na 0.79583798951870 0.66666666666667 0.20833333333333 22.990 > 10 68 Na 0.79583798951870 0.66666666666667 0.70833333333333 22.990 > 10 69 Na 0.79583798951870 0.12917132285204 0.45833333333333 22.990 > 11 70 Na 0.79583798951870 0.12917132285204 0.95833333333333 22.990 > 11 71 Na 0.66666666666667 0.79583798951870 0.04166666666667 22.990 > 12 72 Na 0.66666666666667 0.79583798951870 0.54166666666667 22.990 > 12 *73 S 0.54277084946380 0.20943751613047 0.29166666666667 32.065 > 13 74 S 0.54277084946380 0.20943751613047 0.79166666666667 32.065 > 13 *75 S 0.23607938320824 0.00000000000000 0.37500000000000 32.065 > 14 76 S 0.23607938320824 0.00000000000000 0.87500000000000 32.065 > 14 77 S 0.43058728345843 0.09725395012509 0.04166666666667 32.065 > 15 78 S 0.43058728345843 0.09725395012509 0.54166666666667 32.065 > 15 79 S 0.33333333333333 0.43058728345843 0.45833333333333 32.065 > 16 80 S 0.33333333333333 0.43058728345843 0.95833333333333 32.065 > 16 81 S 0.43058728345843 0.33333333333333 0.29166666666667 32.065 > 17 82 S 0.43058728345843 0.33333333333333 0.79166666666667 32.065 > 17 83 S 0.23607938320824 0.23607938320824 0.12500000000000 32.065 > 18 84 S 0.23607938320824 0.23607938320824 0.62500000000000 32.065 > 18 85 S 0.12389581720287 0.00000000000000 0.12500000000000 32.065 > 19 86 S 0.12389581720287 0.00000000000000 0.62500000000000 32.065 > 19 87 S 0.33333333333333 0.79056248386953 0.45833333333333 32.065 > 20 88 S 0.33333333333333 0.79056248386953 0.95833333333333 32.065 > 20 89 S 0.12389581720287 0.12389581720287 0.37500000000000 32.065 > 21 90 S 0.12389581720287 0.12389581720287 0.87500000000000 32.065 > 21 91 S 0.54277084946380 0.33333333333333 0.04166666666667 32.065 > 22 92 S 0.54277084946380 0.33333333333333 0.54166666666667 32.065 > 22 93 S 0.33333333333333 0.54277084946380 0.20833333333333 32.065 > 23 94 S 0.33333333333333 0.54277084946380 0.70833333333333 32.065 > 23 95 S 0.33333333333333 0.90274604987491 0.20833333333333 32.065 > 24 96 S 0.33333333333333 0.90274604987491 0.70833333333333 32.065 > 24 97 S 0.20943751613047 0.54277084946380 0.45833333333333 32.065 > 13 98 S 0.20943751613047 0.54277084946380 0.95833333333333 32.065 > 13 99 S 0.90274604987491 0.33333333333333 0.04166666666667 32.065 > 14 100 S 0.90274604987491 0.33333333333333 0.54166666666667 32.065 > 14 101 S 0.09725395012509 0.43058728345843 0.20833333333333 32.065 > 15 102 S 0.09725395012509 0.43058728345843 0.70833333333333 32.065 > 15 103 S 0.00000000000000 0.76392061679176 0.12500000000000 32.065 > 16 104 S 0.00000000000000 0.76392061679176 0.62500000000000 32.065 > 16 105 S 0.09725395012509 0.66666666666667 0.45833333333333 32.065 > 17 106 S 0.09725395012509 0.66666666666667 0.95833333333333 32.065 > 17 107 S 0.90274604987491 0.56941271654157 0.29166666666667 32.065 > 18 108 S 0.90274604987491 0.56941271654157 0.79166666666667 32.065 > 18 109 S 0.79056248386953 0.33333333333333 0.29166666666667 32.065 > 19 110 S 0.79056248386953 0.33333333333333 0.79166666666667 32.065 > 19 111 S 0.00000000000000 0.12389581720287 0.12500000000000 32.065 > 20 112 S 0.00000000000000 0.12389581720287 0.62500000000000 32.065 > 20 113 S 0.79056248386953 0.45722915053620 0.04166666666667 32.065 > 21 114 S 0.79056248386953 0.45722915053620 0.54166666666667 32.065 > 21 115 S 0.20943751613047 0.66666666666667 0.20833333333333 32.065 > 22 116 S 0.20943751613047 0.66666666666667 0.70833333333333 32.065 > 22 117 S 0.00000000000000 0.87610418279713 0.37500000000000 32.065 > 23 118 S 0.00000000000000 0.87610418279713 0.87500000000000 32.065 > 23 119 S 0.00000000000000 0.23607938320824 0.37500000000000 32.065 > 24 120 S 0.00000000000000 0.23607938320824 0.87500000000000 32.065 > 24 121 S 0.87610418279713 0.87610418279713 0.12500000000000 32.065 > 13 122 S 0.87610418279713 0.87610418279713 0.62500000000000 32.065 > 13 123 S 0.56941271654157 0.66666666666667 0.20833333333333 32.065 > 14 124 S 0.56941271654157 0.66666666666667 0.70833333333333 32.065 > 14 125 S 0.76392061679176 0.76392061679176 0.37500000000000 32.065 > 15 126 S 0.76392061679176 0.76392061679176 0.87500000000000 32.065 > 15 127 S 0.66666666666667 0.09725395012509 0.29166666666667 32.065 > 16 128 S 0.66666666666667 0.09725395012509 0.79166666666667 32.065 > 16 129 S 0.76392061679176 0.00000000000000 0.12500000000000 32.065 > 17 130 S 0.76392061679176 0.00000000000000 0.62500000000000 32.065 > 17 131 S 0.56941271654157 0.90274604987491 0.45833333333333 32.065 > 18 132 S 0.56941271654157 0.90274604987491 0.95833333333333 32.065 > 18 133 S 0.45722915053620 0.66666666666667 0.45833333333333 32.065 > 19 134 S 0.45722915053620 0.66666666666667 0.95833333333333 32.065 > 19 135 S 0.66666666666667 0.45722915053620 0.29166666666667 32.065 > 20 136 S 0.66666666666667 0.45722915053620 0.79166666666667 32.065 > 20 137 S 0.45722915053620 0.79056248386953 0.20833333333333 32.065 > 21 138 S 0.45722915053620 0.79056248386953 0.70833333333333 32.065 > 21 139 S 0.87610418279713 0.00000000000000 0.37500000000000 32.065 > 22 140 S 0.87610418279713 0.00000000000000 0.87500000000000 32.065 > 22 141 S 0.66666666666667 0.20943751613047 0.04166666666667 32.065 > 23 142 S 0.66666666666667 0.20943751613047 0.54166666666667 32.065 > 23 143 S 0.66666666666667 0.56941271654157 0.04166666666667 32.065 > 24 144 S 0.66666666666667 0.56941271654157 0.54166666666667 32.065 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.8446965 0.0000000 0.0000000 0.0000000 4.8446965 0.0000000 0.0000000 0.0000000 3.2995058 -------------------------- Born effective charges -------------------------- 1 B 1.8119302 0.4872525 -0.0602874 0.4872525 2.3745610 0.0348070 -0.0311767 0.0179999 0.2085858 2 B 2.6558764 0.0000000 0.0000000 -0.0000000 1.5306149 -0.0696139 -0.0000000 -0.0359998 0.2085858 3 B 1.8119302 0.4872525 -0.0602874 0.4872525 2.3745610 0.0348070 -0.0311767 0.0179999 0.2085858 4 B 1.8119302 -0.4872525 0.0602874 -0.4872525 2.3745610 0.0348070 0.0311767 0.0179999 0.2085858 5 B 2.6558764 0.0000000 0.0000000 -0.0000000 1.5306149 -0.0696139 -0.0000000 -0.0359998 0.2085858 6 B 1.8119302 -0.4872525 0.0602874 -0.4872525 2.3745610 0.0348070 0.0311767 0.0179999 0.2085858 7 Na 1.0329110 -0.0000000 -0.0000000 -0.0000000 1.6256074 0.0869494 -0.0000000 -0.0117759 1.1238391 8 Na 1.4774333 0.2566451 -0.0753004 0.2566451 1.1810851 -0.0434747 0.0101982 0.0058880 1.1238391 9 Na 1.4774333 -0.2566451 0.0753004 -0.2566451 1.1810851 -0.0434747 -0.0101982 0.0058880 1.1238391 10 Na 1.0329110 -0.0000000 -0.0000000 -0.0000000 1.6256074 0.0869494 -0.0000000 -0.0117759 1.1238391 11 Na 1.4774333 -0.2566451 0.0753004 -0.2566451 1.1810851 -0.0434747 -0.0101982 0.0058880 1.1238391 12 Na 1.4774333 0.2566451 -0.0753004 0.2566451 1.1810851 -0.0434747 0.0101982 0.0058880 1.1238391 13 S -1.7717759 0.5171952 -0.0835037 0.5171952 -1.1745703 0.0482109 -0.0101091 0.0058365 -0.3451251 14 S -2.7815923 -0.0000000 -0.0000000 -0.0000000 -1.1170711 0.0191076 -0.0000000 0.1079415 -0.9872998 15 S -1.5332014 -0.7207588 0.0165477 -0.7207588 -2.3654620 -0.0095538 0.0934801 -0.0539708 -0.9872998 16 S -1.5332014 0.7207588 -0.0165477 0.7207588 -2.3654620 -0.0095538 -0.0934801 -0.0539708 -0.9872998 17 S -2.7815923 -0.0000000 -0.0000000 -0.0000000 -1.1170711 0.0191076 -0.0000000 0.1079415 -0.9872998 18 S -1.5332014 -0.7207588 0.0165477 -0.7207588 -2.3654620 -0.0095538 0.0934801 -0.0539708 -0.9872998 19 S -0.8759676 0.0000000 0.0000000 -0.0000000 -2.0703787 -0.0964218 -0.0000000 -0.0116730 -0.3451251 20 S -1.7717759 -0.5171952 0.0835037 -0.5171952 -1.1745703 0.0482109 0.0101091 0.0058365 -0.3451251 21 S -1.7717759 0.5171952 -0.0835037 0.5171952 -1.1745703 0.0482109 -0.0101091 0.0058365 -0.3451251 22 S -0.8759676 0.0000000 0.0000000 -0.0000000 -2.0703787 -0.0964218 -0.0000000 -0.0116730 -0.3451251 23 S -1.7717759 -0.5171952 0.0835037 -0.5171952 -1.1745703 0.0482109 0.0101091 0.0058365 -0.3451251 24 S -1.5332014 0.7207588 -0.0165477 0.7207588 -2.3654620 -0.0095538 -0.0934801 -0.0539708 -0.9872998 ---------------------------------------------------------------------------- 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: 432/432 Permutation basis: 19512/19512 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1382 Number of blocks in projector: 660 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 628 Use submatrix version of eigh solver. (1) Block: 500 / 628 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 492 eigenvectors found. (1) Block: 628 / 628 (1) 124 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 4 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 242 eigenvectors found. (2) Block: 500 / 576 (2) 242 eigenvectors found. (2) Block: 576 / 576 (2) 72 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 568 eigenvectors found. (1) Complementary block size: 8 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 178 Use standard eigh solver. Tree of FC basis block matrices: - (1382, 1362), data: False |-- (178, 174), data: True |-- (576, 568), data: False |-- (576, 568), data: False |-- (576, 12), data: (576, 20) @ (20, 12) |-- (76, 72), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (628, 620), data: False |-- (628, 4), data: (628, 12) @ (12, 4) |-- (128, 124), data: True |-- (500, 492), data: False |-- (500, 8), data: (500, 16) @ (16, 8) |-- (250, 242), data: True |-- (250, 242), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.027 Solver_block: 100 / 240 - Time: 2.543 Solver_block: 200 / 240 - Time: 2.611 Solver_block: 240 / 240 - Time: 1.249 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.744 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 19512/19512 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1382 Number of blocks in projector: 660 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 628 Use submatrix version of eigh solver. (1) Block: 500 / 628 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 492 eigenvectors found. (1) Block: 628 / 628 (1) 124 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 4 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 242 eigenvectors found. (2) Block: 500 / 576 (2) 242 eigenvectors found. (2) Block: 576 / 576 (2) 72 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 568 eigenvectors found. (1) Complementary block size: 8 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 178 Use standard eigh solver. Tree of FC basis block matrices: - (1382, 1362), data: False |-- (178, 174), data: True |-- (576, 568), data: False |-- (576, 568), data: False |-- (576, 12), data: (576, 20) @ (20, 12) |-- (76, 72), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (628, 620), data: False |-- (628, 4), data: (628, 12) @ (12, 4) |-- (128, 124), data: True |-- (500, 492), data: False |-- (500, 8), data: (500, 16) @ (16, 8) |-- (250, 242), data: True |-- (250, 242), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 01:07:47]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 01:07:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 2] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.515912224607090 4.339313946082494 2.442173476666664 b -7.515912224607075 4.339313946082494 2.442173476666664 c 0.000000000000008 -8.678627892165000 2.442173476666664 Atomic positions (fractional): 1 B 0.36826927199808 0.25000000000000 0.13173072800192 10.811 2 B 0.86826927199808 0.63173072800192 0.75000000000000 10.811 3 B 0.63173072800192 0.75000000000000 0.86826927199808 10.811 4 B 0.25000000000000 0.13173072800192 0.36826927199808 10.811 5 B 0.13173072800192 0.36826927199808 0.25000000000000 10.811 6 B 0.75000000000000 0.86826927199808 0.63173072800192 10.811 7 Na 0.78749534381463 0.71250465618537 0.25000000000000 22.990 8 Na 0.25000000000000 0.78749534381463 0.71250465618537 22.990 9 Na 0.28749534381463 0.75000000000000 0.21250465618537 22.990 10 Na 0.21250465618537 0.28749534381463 0.75000000000000 22.990 11 Na 0.71250465618537 0.25000000000000 0.78749534381463 22.990 12 Na 0.75000000000000 0.21250465618537 0.28749534381463 22.990 13 S 0.12610418279713 0.25000000000000 0.37389581720287 32.065 14 S 0.98607938320824 0.51392061679176 0.75000000000000 32.065 15 S 0.51392061679176 0.75000000000000 0.98607938320824 32.065 16 S 0.25000000000000 0.01392061679176 0.48607938320824 32.065 17 S 0.01392061679176 0.48607938320824 0.25000000000000 32.065 18 S 0.48607938320824 0.25000000000000 0.01392061679176 32.065 19 S 0.37389581720287 0.12610418279713 0.25000000000000 32.065 20 S 0.25000000000000 0.37389581720287 0.12610418279713 32.065 21 S 0.87389581720287 0.75000000000000 0.62610418279713 32.065 22 S 0.62610418279713 0.87389581720287 0.75000000000000 32.065 23 S 0.75000000000000 0.62610418279714 0.87389581720287 32.065 24 S 0.75000000000000 0.98607938320824 0.51392061679176 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.031824449214167 0.000000000000000 0.000000000000000 b -7.515912224607083 13.017941838247495 0.000000000000000 c 0.000000000000000 0.000000000000000 14.653040860000001 Atomic positions (fractional): 1 B 0.11826927199808 0.11826927199808 0.12500000000000 10.811 > 1 2 B 0.11826927199808 0.11826927199808 0.62500000000000 10.811 > 1 3 B 0.11826927199808 0.00000000000000 0.37500000000000 10.811 > 3 4 B 0.11826927199808 0.00000000000000 0.87500000000000 10.811 > 3 5 B 0.54839739466859 0.21506406133525 0.04166666666667 10.811 > 5 6 B 0.54839739466859 0.21506406133525 0.54166666666667 10.811 > 5 7 B 0.33333333333333 0.54839739466859 0.45833333333333 10.811 > 7 8 B 0.33333333333333 0.54839739466859 0.95833333333333 10.811 > 7 9 B 0.54839739466859 0.33333333333333 0.29166666666667 10.811 > 9 10 B 0.54839739466859 0.33333333333333 0.79166666666667 10.811 > 9 11 B 0.33333333333333 0.78493593866475 0.20833333333333 10.811 > 11 12 B 0.33333333333333 0.78493593866475 0.70833333333333 10.811 > 11 13 B 0.78493593866475 0.45160260533141 0.29166666666667 10.811 > 1 14 B 0.78493593866475 0.45160260533141 0.79166666666667 10.811 > 1 15 B 0.78493593866475 0.33333333333333 0.04166666666667 10.811 > 3 16 B 0.78493593866475 0.33333333333333 0.54166666666667 10.811 > 3 17 B 0.21506406133525 0.54839739466859 0.20833333333333 10.811 > 5 18 B 0.21506406133525 0.54839739466859 0.70833333333333 10.811 > 5 19 B 0.00000000000000 0.88173072800192 0.12500000000000 10.811 > 7 20 B 0.00000000000000 0.88173072800192 0.62500000000000 10.811 > 7 21 B 0.21506406133525 0.66666666666667 0.45833333333333 10.811 > 9 22 B 0.21506406133525 0.66666666666667 0.95833333333333 10.811 > 9 23 B 0.00000000000000 0.11826927199808 0.37500000000000 10.811 > 11 24 B 0.00000000000000 0.11826927199808 0.87500000000000 10.811 > 11 25 B 0.45160260533141 0.78493593866475 0.45833333333333 10.811 > 1 26 B 0.45160260533141 0.78493593866475 0.95833333333333 10.811 > 1 27 B 0.45160260533141 0.66666666666667 0.20833333333333 10.811 > 3 28 B 0.45160260533141 0.66666666666667 0.70833333333333 10.811 > 3 29 B 0.88173072800192 0.88173072800192 0.37500000000000 10.811 > 5 30 B 0.88173072800192 0.88173072800192 0.87500000000000 10.811 > 5 31 B 0.66666666666667 0.21506406133525 0.29166666666667 10.811 > 7 32 B 0.66666666666667 0.21506406133525 0.79166666666667 10.811 > 7 33 B 0.88173072800192 0.00000000000000 0.12500000000000 10.811 > 9 34 B 0.88173072800192 0.00000000000000 0.62500000000000 10.811 > 9 35 B 0.66666666666667 0.45160260533141 0.04166666666667 10.811 > 11 36 B 0.66666666666667 0.45160260533141 0.54166666666667 10.811 > 11 37 Na 0.20416201048130 0.33333333333333 0.29166666666667 22.990 > 37 38 Na 0.20416201048130 0.33333333333333 0.79166666666667 22.990 > 37 39 Na 0.33333333333333 0.20416201048130 0.45833333333333 22.990 > 39 40 Na 0.33333333333333 0.20416201048130 0.95833333333333 22.990 > 39 41 Na 0.20416201048130 0.87082867714796 0.04166666666667 22.990 > 41 42 Na 0.20416201048130 0.87082867714796 0.54166666666667 22.990 > 41 43 Na 0.46250465618537 0.00000000000000 0.37500000000000 22.990 > 43 44 Na 0.46250465618537 0.00000000000000 0.87500000000000 22.990 > 43 45 Na 0.46250465618537 0.46250465618537 0.12500000000000 22.990 > 45 46 Na 0.46250465618537 0.46250465618537 0.62500000000000 22.990 > 45 47 Na 0.33333333333333 0.12917132285204 0.20833333333333 22.990 > 47 48 Na 0.33333333333333 0.12917132285204 0.70833333333333 22.990 > 47 49 Na 0.87082867714796 0.66666666666667 0.45833333333333 22.990 > 37 50 Na 0.87082867714796 0.66666666666667 0.95833333333333 22.990 > 37 51 Na 0.00000000000000 0.53749534381463 0.12500000000000 22.990 > 39 52 Na 0.00000000000000 0.53749534381463 0.62500000000000 22.990 > 39 53 Na 0.87082867714796 0.20416201048130 0.20833333333333 22.990 > 41 54 Na 0.87082867714796 0.20416201048130 0.70833333333333 22.990 > 41 55 Na 0.12917132285204 0.33333333333333 0.04166666666667 22.990 > 43 56 Na 0.12917132285204 0.33333333333333 0.54166666666667 22.990 > 43 57 Na 0.12917132285204 0.79583798951870 0.29166666666667 22.990 > 45 58 Na 0.12917132285204 0.79583798951870 0.79166666666667 22.990 > 45 59 Na 0.00000000000000 0.46250465618537 0.37500000000000 22.990 > 47 60 Na 0.00000000000000 0.46250465618537 0.87500000000000 22.990 > 47 61 Na 0.53749534381463 0.00000000000000 0.12500000000000 22.990 > 37 62 Na 0.53749534381463 0.00000000000000 0.62500000000000 22.990 > 37 63 Na 0.66666666666667 0.87082867714796 0.29166666666667 22.990 > 39 64 Na 0.66666666666667 0.87082867714796 0.79166666666667 22.990 > 39 65 Na 0.53749534381463 0.53749534381463 0.37500000000000 22.990 > 41 66 Na 0.53749534381463 0.53749534381463 0.87500000000000 22.990 > 41 67 Na 0.79583798951870 0.66666666666667 0.20833333333333 22.990 > 43 68 Na 0.79583798951870 0.66666666666667 0.70833333333333 22.990 > 43 69 Na 0.79583798951870 0.12917132285204 0.45833333333333 22.990 > 45 70 Na 0.79583798951870 0.12917132285204 0.95833333333333 22.990 > 45 71 Na 0.66666666666667 0.79583798951870 0.04166666666667 22.990 > 47 72 Na 0.66666666666667 0.79583798951870 0.54166666666667 22.990 > 47 73 S 0.54277084946380 0.20943751613047 0.29166666666667 32.065 > 73 74 S 0.54277084946380 0.20943751613047 0.79166666666667 32.065 > 73 75 S 0.23607938320824 0.00000000000000 0.37500000000000 32.065 > 75 76 S 0.23607938320824 0.00000000000000 0.87500000000000 32.065 > 75 77 S 0.43058728345843 0.09725395012509 0.04166666666667 32.065 > 77 78 S 0.43058728345843 0.09725395012509 0.54166666666667 32.065 > 77 79 S 0.33333333333333 0.43058728345843 0.45833333333333 32.065 > 79 80 S 0.33333333333333 0.43058728345843 0.95833333333333 32.065 > 79 81 S 0.43058728345843 0.33333333333333 0.29166666666667 32.065 > 81 82 S 0.43058728345843 0.33333333333333 0.79166666666667 32.065 > 81 83 S 0.23607938320824 0.23607938320824 0.12500000000000 32.065 > 83 84 S 0.23607938320824 0.23607938320824 0.62500000000000 32.065 > 83 85 S 0.12389581720287 0.00000000000000 0.12500000000000 32.065 > 85 86 S 0.12389581720287 0.00000000000000 0.62500000000000 32.065 > 85 87 S 0.33333333333333 0.79056248386953 0.45833333333333 32.065 > 87 88 S 0.33333333333333 0.79056248386953 0.95833333333333 32.065 > 87 89 S 0.12389581720287 0.12389581720287 0.37500000000000 32.065 > 89 90 S 0.12389581720287 0.12389581720287 0.87500000000000 32.065 > 89 91 S 0.54277084946380 0.33333333333333 0.04166666666667 32.065 > 91 92 S 0.54277084946380 0.33333333333333 0.54166666666667 32.065 > 91 93 S 0.33333333333333 0.54277084946380 0.20833333333333 32.065 > 93 94 S 0.33333333333333 0.54277084946380 0.70833333333333 32.065 > 93 95 S 0.33333333333333 0.90274604987491 0.20833333333333 32.065 > 95 96 S 0.33333333333333 0.90274604987491 0.70833333333333 32.065 > 95 97 S 0.20943751613047 0.54277084946380 0.45833333333333 32.065 > 73 98 S 0.20943751613047 0.54277084946380 0.95833333333333 32.065 > 73 99 S 0.90274604987491 0.33333333333333 0.04166666666667 32.065 > 75 100 S 0.90274604987491 0.33333333333333 0.54166666666667 32.065 > 75 101 S 0.09725395012509 0.43058728345843 0.20833333333333 32.065 > 77 102 S 0.09725395012509 0.43058728345843 0.70833333333333 32.065 > 77 103 S 0.00000000000000 0.76392061679176 0.12500000000000 32.065 > 79 104 S 0.00000000000000 0.76392061679176 0.62500000000000 32.065 > 79 105 S 0.09725395012509 0.66666666666667 0.45833333333333 32.065 > 81 106 S 0.09725395012509 0.66666666666667 0.95833333333333 32.065 > 81 107 S 0.90274604987491 0.56941271654157 0.29166666666667 32.065 > 83 108 S 0.90274604987491 0.56941271654157 0.79166666666667 32.065 > 83 109 S 0.79056248386953 0.33333333333333 0.29166666666667 32.065 > 85 110 S 0.79056248386953 0.33333333333333 0.79166666666667 32.065 > 85 111 S 0.00000000000000 0.12389581720287 0.12500000000000 32.065 > 87 112 S 0.00000000000000 0.12389581720287 0.62500000000000 32.065 > 87 113 S 0.79056248386953 0.45722915053620 0.04166666666667 32.065 > 89 114 S 0.79056248386953 0.45722915053620 0.54166666666667 32.065 > 89 115 S 0.20943751613047 0.66666666666667 0.20833333333333 32.065 > 91 116 S 0.20943751613047 0.66666666666667 0.70833333333333 32.065 > 91 117 S 0.00000000000000 0.87610418279713 0.37500000000000 32.065 > 93 118 S 0.00000000000000 0.87610418279713 0.87500000000000 32.065 > 93 119 S 0.00000000000000 0.23607938320824 0.37500000000000 32.065 > 95 120 S 0.00000000000000 0.23607938320824 0.87500000000000 32.065 > 95 121 S 0.87610418279713 0.87610418279713 0.12500000000000 32.065 > 73 122 S 0.87610418279713 0.87610418279713 0.62500000000000 32.065 > 73 123 S 0.56941271654157 0.66666666666667 0.20833333333333 32.065 > 75 124 S 0.56941271654157 0.66666666666667 0.70833333333333 32.065 > 75 125 S 0.76392061679176 0.76392061679176 0.37500000000000 32.065 > 77 126 S 0.76392061679176 0.76392061679176 0.87500000000000 32.065 > 77 127 S 0.66666666666667 0.09725395012509 0.29166666666667 32.065 > 79 128 S 0.66666666666667 0.09725395012509 0.79166666666667 32.065 > 79 129 S 0.76392061679176 0.00000000000000 0.12500000000000 32.065 > 81 130 S 0.76392061679176 0.00000000000000 0.62500000000000 32.065 > 81 131 S 0.56941271654157 0.90274604987491 0.45833333333333 32.065 > 83 132 S 0.56941271654157 0.90274604987491 0.95833333333333 32.065 > 83 133 S 0.45722915053620 0.66666666666667 0.45833333333333 32.065 > 85 134 S 0.45722915053620 0.66666666666667 0.95833333333333 32.065 > 85 135 S 0.66666666666667 0.45722915053620 0.29166666666667 32.065 > 87 136 S 0.66666666666667 0.45722915053620 0.79166666666667 32.065 > 87 137 S 0.45722915053620 0.79056248386953 0.20833333333333 32.065 > 89 138 S 0.45722915053620 0.79056248386953 0.70833333333333 32.065 > 89 139 S 0.87610418279713 0.00000000000000 0.37500000000000 32.065 > 91 140 S 0.87610418279713 0.00000000000000 0.87500000000000 32.065 > 91 141 S 0.66666666666667 0.20943751613047 0.04166666666667 32.065 > 93 142 S 0.66666666666667 0.20943751613047 0.54166666666667 32.065 > 93 143 S 0.66666666666667 0.56941271654157 0.04166666666667 32.065 > 95 144 S 0.66666666666667 0.56941271654157 0.54166666666667 32.065 > 95 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.8446965 0.0000000 0.0000000 0.0000000 4.8446965 0.0000000 0.0000000 0.0000000 3.2995058 -------------------------- Born effective charges -------------------------- 1 B 1.8119302 0.4872525 -0.0602874 0.4872525 2.3745610 0.0348070 -0.0311767 0.0179999 0.2085858 2 B 2.6558764 0.0000000 0.0000000 -0.0000000 1.5306149 -0.0696139 -0.0000000 -0.0359998 0.2085858 3 B 1.8119302 0.4872525 -0.0602874 0.4872525 2.3745610 0.0348070 -0.0311767 0.0179999 0.2085858 4 B 1.8119302 -0.4872525 0.0602874 -0.4872525 2.3745610 0.0348070 0.0311767 0.0179999 0.2085858 5 B 2.6558764 0.0000000 0.0000000 -0.0000000 1.5306149 -0.0696139 -0.0000000 -0.0359998 0.2085858 6 B 1.8119302 -0.4872525 0.0602874 -0.4872525 2.3745610 0.0348070 0.0311767 0.0179999 0.2085858 7 Na 1.0329110 -0.0000000 -0.0000000 -0.0000000 1.6256074 0.0869494 -0.0000000 -0.0117759 1.1238391 8 Na 1.4774333 0.2566451 -0.0753004 0.2566451 1.1810851 -0.0434747 0.0101982 0.0058880 1.1238391 9 Na 1.4774333 -0.2566451 0.0753004 -0.2566451 1.1810851 -0.0434747 -0.0101982 0.0058880 1.1238391 10 Na 1.0329110 -0.0000000 -0.0000000 -0.0000000 1.6256074 0.0869494 -0.0000000 -0.0117759 1.1238391 11 Na 1.4774333 -0.2566451 0.0753004 -0.2566451 1.1810851 -0.0434747 -0.0101982 0.0058880 1.1238391 12 Na 1.4774333 0.2566451 -0.0753004 0.2566451 1.1810851 -0.0434747 0.0101982 0.0058880 1.1238391 13 S -1.7717759 0.5171952 -0.0835037 0.5171952 -1.1745703 0.0482109 -0.0101091 0.0058365 -0.3451251 14 S -2.7815923 -0.0000000 -0.0000000 -0.0000000 -1.1170711 0.0191076 -0.0000000 0.1079415 -0.9872998 15 S -1.5332014 -0.7207588 0.0165477 -0.7207588 -2.3654620 -0.0095538 0.0934801 -0.0539708 -0.9872998 16 S -1.5332014 0.7207588 -0.0165477 0.7207588 -2.3654620 -0.0095538 -0.0934801 -0.0539708 -0.9872998 17 S -2.7815923 -0.0000000 -0.0000000 -0.0000000 -1.1170711 0.0191076 -0.0000000 0.1079415 -0.9872998 18 S -1.5332014 -0.7207588 0.0165477 -0.7207588 -2.3654620 -0.0095538 0.0934801 -0.0539708 -0.9872998 19 S -0.8759676 0.0000000 0.0000000 -0.0000000 -2.0703787 -0.0964218 -0.0000000 -0.0116730 -0.3451251 20 S -1.7717759 -0.5171952 0.0835037 -0.5171952 -1.1745703 0.0482109 0.0101091 0.0058365 -0.3451251 21 S -1.7717759 0.5171952 -0.0835037 0.5171952 -1.1745703 0.0482109 -0.0101091 0.0058365 -0.3451251 22 S -0.8759676 0.0000000 0.0000000 -0.0000000 -2.0703787 -0.0964218 -0.0000000 -0.0116730 -0.3451251 23 S -1.7717759 -0.5171952 0.0835037 -0.5171952 -1.1745703 0.0482109 0.0101091 0.0058365 -0.3451251 24 S -1.5332014 0.7207588 -0.0165477 0.7207588 -2.3654620 -0.0095538 -0.0934801 -0.0539708 -0.9872998 ---------------------------------------------------------------------------- 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 75, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 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 (zxz) 0.00000001 (zxz) 0.00000001 (zzx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000001 (zy) -0.00000001 (zy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 01:08:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 01:08:13]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 2] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.515912224607090 4.339313946082494 2.442173476666664 b -7.515912224607075 4.339313946082494 2.442173476666664 c 0.000000000000008 -8.678627892165000 2.442173476666664 Atomic positions (fractional): 1 B 0.36826927199808 0.25000000000000 0.13173072800192 10.811 2 B 0.86826927199808 0.63173072800192 0.75000000000000 10.811 3 B 0.63173072800192 0.75000000000000 0.86826927199808 10.811 4 B 0.25000000000000 0.13173072800192 0.36826927199808 10.811 5 B 0.13173072800192 0.36826927199808 0.25000000000000 10.811 6 B 0.75000000000000 0.86826927199808 0.63173072800192 10.811 7 Na 0.78749534381463 0.71250465618537 0.25000000000000 22.990 8 Na 0.25000000000000 0.78749534381463 0.71250465618537 22.990 9 Na 0.28749534381463 0.75000000000000 0.21250465618537 22.990 10 Na 0.21250465618537 0.28749534381463 0.75000000000000 22.990 11 Na 0.71250465618537 0.25000000000000 0.78749534381463 22.990 12 Na 0.75000000000000 0.21250465618537 0.28749534381463 22.990 13 S 0.12610418279713 0.25000000000000 0.37389581720287 32.065 14 S 0.98607938320824 0.51392061679176 0.75000000000000 32.065 15 S 0.51392061679176 0.75000000000000 0.98607938320824 32.065 16 S 0.25000000000000 0.01392061679176 0.48607938320824 32.065 17 S 0.01392061679176 0.48607938320824 0.25000000000000 32.065 18 S 0.48607938320824 0.25000000000000 0.01392061679176 32.065 19 S 0.37389581720287 0.12610418279713 0.25000000000000 32.065 20 S 0.25000000000000 0.37389581720287 0.12610418279713 32.065 21 S 0.87389581720287 0.75000000000000 0.62610418279713 32.065 22 S 0.62610418279713 0.87389581720287 0.75000000000000 32.065 23 S 0.75000000000000 0.62610418279714 0.87389581720287 32.065 24 S 0.75000000000000 0.98607938320824 0.51392061679176 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.031824449214167 0.000000000000000 0.000000000000000 b -7.515912224607083 13.017941838247495 0.000000000000000 c 0.000000000000000 0.000000000000000 14.653040860000001 Atomic positions (fractional): 1 B 0.11826927199808 0.11826927199808 0.12500000000000 10.811 > 1 2 B 0.11826927199808 0.11826927199808 0.62500000000000 10.811 > 1 3 B 0.11826927199808 0.00000000000000 0.37500000000000 10.811 > 3 4 B 0.11826927199808 0.00000000000000 0.87500000000000 10.811 > 3 5 B 0.54839739466859 0.21506406133525 0.04166666666667 10.811 > 5 6 B 0.54839739466859 0.21506406133525 0.54166666666667 10.811 > 5 7 B 0.33333333333333 0.54839739466859 0.45833333333333 10.811 > 7 8 B 0.33333333333333 0.54839739466859 0.95833333333333 10.811 > 7 9 B 0.54839739466859 0.33333333333333 0.29166666666667 10.811 > 9 10 B 0.54839739466859 0.33333333333333 0.79166666666667 10.811 > 9 11 B 0.33333333333333 0.78493593866475 0.20833333333333 10.811 > 11 12 B 0.33333333333333 0.78493593866475 0.70833333333333 10.811 > 11 13 B 0.78493593866475 0.45160260533141 0.29166666666667 10.811 > 1 14 B 0.78493593866475 0.45160260533141 0.79166666666667 10.811 > 1 15 B 0.78493593866475 0.33333333333333 0.04166666666667 10.811 > 3 16 B 0.78493593866475 0.33333333333333 0.54166666666667 10.811 > 3 17 B 0.21506406133525 0.54839739466859 0.20833333333333 10.811 > 5 18 B 0.21506406133525 0.54839739466859 0.70833333333333 10.811 > 5 19 B 0.00000000000000 0.88173072800192 0.12500000000000 10.811 > 7 20 B 0.00000000000000 0.88173072800192 0.62500000000000 10.811 > 7 21 B 0.21506406133525 0.66666666666667 0.45833333333333 10.811 > 9 22 B 0.21506406133525 0.66666666666667 0.95833333333333 10.811 > 9 23 B 0.00000000000000 0.11826927199808 0.37500000000000 10.811 > 11 24 B 0.00000000000000 0.11826927199808 0.87500000000000 10.811 > 11 25 B 0.45160260533141 0.78493593866475 0.45833333333333 10.811 > 1 26 B 0.45160260533141 0.78493593866475 0.95833333333333 10.811 > 1 27 B 0.45160260533141 0.66666666666667 0.20833333333333 10.811 > 3 28 B 0.45160260533141 0.66666666666667 0.70833333333333 10.811 > 3 29 B 0.88173072800192 0.88173072800192 0.37500000000000 10.811 > 5 30 B 0.88173072800192 0.88173072800192 0.87500000000000 10.811 > 5 31 B 0.66666666666667 0.21506406133525 0.29166666666667 10.811 > 7 32 B 0.66666666666667 0.21506406133525 0.79166666666667 10.811 > 7 33 B 0.88173072800192 0.00000000000000 0.12500000000000 10.811 > 9 34 B 0.88173072800192 0.00000000000000 0.62500000000000 10.811 > 9 35 B 0.66666666666667 0.45160260533141 0.04166666666667 10.811 > 11 36 B 0.66666666666667 0.45160260533141 0.54166666666667 10.811 > 11 37 Na 0.20416201048130 0.33333333333333 0.29166666666667 22.990 > 37 38 Na 0.20416201048130 0.33333333333333 0.79166666666667 22.990 > 37 39 Na 0.33333333333333 0.20416201048130 0.45833333333333 22.990 > 39 40 Na 0.33333333333333 0.20416201048130 0.95833333333333 22.990 > 39 41 Na 0.20416201048130 0.87082867714796 0.04166666666667 22.990 > 41 42 Na 0.20416201048130 0.87082867714796 0.54166666666667 22.990 > 41 43 Na 0.46250465618537 0.00000000000000 0.37500000000000 22.990 > 43 44 Na 0.46250465618537 0.00000000000000 0.87500000000000 22.990 > 43 45 Na 0.46250465618537 0.46250465618537 0.12500000000000 22.990 > 45 46 Na 0.46250465618537 0.46250465618537 0.62500000000000 22.990 > 45 47 Na 0.33333333333333 0.12917132285204 0.20833333333333 22.990 > 47 48 Na 0.33333333333333 0.12917132285204 0.70833333333333 22.990 > 47 49 Na 0.87082867714796 0.66666666666667 0.45833333333333 22.990 > 37 50 Na 0.87082867714796 0.66666666666667 0.95833333333333 22.990 > 37 51 Na 0.00000000000000 0.53749534381463 0.12500000000000 22.990 > 39 52 Na 0.00000000000000 0.53749534381463 0.62500000000000 22.990 > 39 53 Na 0.87082867714796 0.20416201048130 0.20833333333333 22.990 > 41 54 Na 0.87082867714796 0.20416201048130 0.70833333333333 22.990 > 41 55 Na 0.12917132285204 0.33333333333333 0.04166666666667 22.990 > 43 56 Na 0.12917132285204 0.33333333333333 0.54166666666667 22.990 > 43 57 Na 0.12917132285204 0.79583798951870 0.29166666666667 22.990 > 45 58 Na 0.12917132285204 0.79583798951870 0.79166666666667 22.990 > 45 59 Na 0.00000000000000 0.46250465618537 0.37500000000000 22.990 > 47 60 Na 0.00000000000000 0.46250465618537 0.87500000000000 22.990 > 47 61 Na 0.53749534381463 0.00000000000000 0.12500000000000 22.990 > 37 62 Na 0.53749534381463 0.00000000000000 0.62500000000000 22.990 > 37 63 Na 0.66666666666667 0.87082867714796 0.29166666666667 22.990 > 39 64 Na 0.66666666666667 0.87082867714796 0.79166666666667 22.990 > 39 65 Na 0.53749534381463 0.53749534381463 0.37500000000000 22.990 > 41 66 Na 0.53749534381463 0.53749534381463 0.87500000000000 22.990 > 41 67 Na 0.79583798951870 0.66666666666667 0.20833333333333 22.990 > 43 68 Na 0.79583798951870 0.66666666666667 0.70833333333333 22.990 > 43 69 Na 0.79583798951870 0.12917132285204 0.45833333333333 22.990 > 45 70 Na 0.79583798951870 0.12917132285204 0.95833333333333 22.990 > 45 71 Na 0.66666666666667 0.79583798951870 0.04166666666667 22.990 > 47 72 Na 0.66666666666667 0.79583798951870 0.54166666666667 22.990 > 47 73 S 0.54277084946380 0.20943751613047 0.29166666666667 32.065 > 73 74 S 0.54277084946380 0.20943751613047 0.79166666666667 32.065 > 73 75 S 0.23607938320824 0.00000000000000 0.37500000000000 32.065 > 75 76 S 0.23607938320824 0.00000000000000 0.87500000000000 32.065 > 75 77 S 0.43058728345843 0.09725395012509 0.04166666666667 32.065 > 77 78 S 0.43058728345843 0.09725395012509 0.54166666666667 32.065 > 77 79 S 0.33333333333333 0.43058728345843 0.45833333333333 32.065 > 79 80 S 0.33333333333333 0.43058728345843 0.95833333333333 32.065 > 79 81 S 0.43058728345843 0.33333333333333 0.29166666666667 32.065 > 81 82 S 0.43058728345843 0.33333333333333 0.79166666666667 32.065 > 81 83 S 0.23607938320824 0.23607938320824 0.12500000000000 32.065 > 83 84 S 0.23607938320824 0.23607938320824 0.62500000000000 32.065 > 83 85 S 0.12389581720287 0.00000000000000 0.12500000000000 32.065 > 85 86 S 0.12389581720287 0.00000000000000 0.62500000000000 32.065 > 85 87 S 0.33333333333333 0.79056248386953 0.45833333333333 32.065 > 87 88 S 0.33333333333333 0.79056248386953 0.95833333333333 32.065 > 87 89 S 0.12389581720287 0.12389581720287 0.37500000000000 32.065 > 89 90 S 0.12389581720287 0.12389581720287 0.87500000000000 32.065 > 89 91 S 0.54277084946380 0.33333333333333 0.04166666666667 32.065 > 91 92 S 0.54277084946380 0.33333333333333 0.54166666666667 32.065 > 91 93 S 0.33333333333333 0.54277084946380 0.20833333333333 32.065 > 93 94 S 0.33333333333333 0.54277084946380 0.70833333333333 32.065 > 93 95 S 0.33333333333333 0.90274604987491 0.20833333333333 32.065 > 95 96 S 0.33333333333333 0.90274604987491 0.70833333333333 32.065 > 95 97 S 0.20943751613047 0.54277084946380 0.45833333333333 32.065 > 73 98 S 0.20943751613047 0.54277084946380 0.95833333333333 32.065 > 73 99 S 0.90274604987491 0.33333333333333 0.04166666666667 32.065 > 75 100 S 0.90274604987491 0.33333333333333 0.54166666666667 32.065 > 75 101 S 0.09725395012509 0.43058728345843 0.20833333333333 32.065 > 77 102 S 0.09725395012509 0.43058728345843 0.70833333333333 32.065 > 77 103 S 0.00000000000000 0.76392061679176 0.12500000000000 32.065 > 79 104 S 0.00000000000000 0.76392061679176 0.62500000000000 32.065 > 79 105 S 0.09725395012509 0.66666666666667 0.45833333333333 32.065 > 81 106 S 0.09725395012509 0.66666666666667 0.95833333333333 32.065 > 81 107 S 0.90274604987491 0.56941271654157 0.29166666666667 32.065 > 83 108 S 0.90274604987491 0.56941271654157 0.79166666666667 32.065 > 83 109 S 0.79056248386953 0.33333333333333 0.29166666666667 32.065 > 85 110 S 0.79056248386953 0.33333333333333 0.79166666666667 32.065 > 85 111 S 0.00000000000000 0.12389581720287 0.12500000000000 32.065 > 87 112 S 0.00000000000000 0.12389581720287 0.62500000000000 32.065 > 87 113 S 0.79056248386953 0.45722915053620 0.04166666666667 32.065 > 89 114 S 0.79056248386953 0.45722915053620 0.54166666666667 32.065 > 89 115 S 0.20943751613047 0.66666666666667 0.20833333333333 32.065 > 91 116 S 0.20943751613047 0.66666666666667 0.70833333333333 32.065 > 91 117 S 0.00000000000000 0.87610418279713 0.37500000000000 32.065 > 93 118 S 0.00000000000000 0.87610418279713 0.87500000000000 32.065 > 93 119 S 0.00000000000000 0.23607938320824 0.37500000000000 32.065 > 95 120 S 0.00000000000000 0.23607938320824 0.87500000000000 32.065 > 95 121 S 0.87610418279713 0.87610418279713 0.12500000000000 32.065 > 73 122 S 0.87610418279713 0.87610418279713 0.62500000000000 32.065 > 73 123 S 0.56941271654157 0.66666666666667 0.20833333333333 32.065 > 75 124 S 0.56941271654157 0.66666666666667 0.70833333333333 32.065 > 75 125 S 0.76392061679176 0.76392061679176 0.37500000000000 32.065 > 77 126 S 0.76392061679176 0.76392061679176 0.87500000000000 32.065 > 77 127 S 0.66666666666667 0.09725395012509 0.29166666666667 32.065 > 79 128 S 0.66666666666667 0.09725395012509 0.79166666666667 32.065 > 79 129 S 0.76392061679176 0.00000000000000 0.12500000000000 32.065 > 81 130 S 0.76392061679176 0.00000000000000 0.62500000000000 32.065 > 81 131 S 0.56941271654157 0.90274604987491 0.45833333333333 32.065 > 83 132 S 0.56941271654157 0.90274604987491 0.95833333333333 32.065 > 83 133 S 0.45722915053620 0.66666666666667 0.45833333333333 32.065 > 85 134 S 0.45722915053620 0.66666666666667 0.95833333333333 32.065 > 85 135 S 0.66666666666667 0.45722915053620 0.29166666666667 32.065 > 87 136 S 0.66666666666667 0.45722915053620 0.79166666666667 32.065 > 87 137 S 0.45722915053620 0.79056248386953 0.20833333333333 32.065 > 89 138 S 0.45722915053620 0.79056248386953 0.70833333333333 32.065 > 89 139 S 0.87610418279713 0.00000000000000 0.37500000000000 32.065 > 91 140 S 0.87610418279713 0.00000000000000 0.87500000000000 32.065 > 91 141 S 0.66666666666667 0.20943751613047 0.04166666666667 32.065 > 93 142 S 0.66666666666667 0.20943751613047 0.54166666666667 32.065 > 93 143 S 0.66666666666667 0.56941271654157 0.04166666666667 32.065 > 95 144 S 0.66666666666667 0.56941271654157 0.54166666666667 32.065 > 95 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.8446965 0.0000000 0.0000000 0.0000000 4.8446965 0.0000000 0.0000000 0.0000000 3.2995058 -------------------------- Born effective charges -------------------------- 1 B 1.8119302 0.4872525 -0.0602874 0.4872525 2.3745610 0.0348070 -0.0311767 0.0179999 0.2085858 2 B 2.6558764 0.0000000 0.0000000 -0.0000000 1.5306149 -0.0696139 -0.0000000 -0.0359998 0.2085858 3 B 1.8119302 0.4872525 -0.0602874 0.4872525 2.3745610 0.0348070 -0.0311767 0.0179999 0.2085858 4 B 1.8119302 -0.4872525 0.0602874 -0.4872525 2.3745610 0.0348070 0.0311767 0.0179999 0.2085858 5 B 2.6558764 0.0000000 0.0000000 -0.0000000 1.5306149 -0.0696139 -0.0000000 -0.0359998 0.2085858 6 B 1.8119302 -0.4872525 0.0602874 -0.4872525 2.3745610 0.0348070 0.0311767 0.0179999 0.2085858 7 Na 1.0329110 -0.0000000 -0.0000000 -0.0000000 1.6256074 0.0869494 -0.0000000 -0.0117759 1.1238391 8 Na 1.4774333 0.2566451 -0.0753004 0.2566451 1.1810851 -0.0434747 0.0101982 0.0058880 1.1238391 9 Na 1.4774333 -0.2566451 0.0753004 -0.2566451 1.1810851 -0.0434747 -0.0101982 0.0058880 1.1238391 10 Na 1.0329110 -0.0000000 -0.0000000 -0.0000000 1.6256074 0.0869494 -0.0000000 -0.0117759 1.1238391 11 Na 1.4774333 -0.2566451 0.0753004 -0.2566451 1.1810851 -0.0434747 -0.0101982 0.0058880 1.1238391 12 Na 1.4774333 0.2566451 -0.0753004 0.2566451 1.1810851 -0.0434747 0.0101982 0.0058880 1.1238391 13 S -1.7717759 0.5171952 -0.0835037 0.5171952 -1.1745703 0.0482109 -0.0101091 0.0058365 -0.3451251 14 S -2.7815923 -0.0000000 -0.0000000 -0.0000000 -1.1170711 0.0191076 -0.0000000 0.1079415 -0.9872998 15 S -1.5332014 -0.7207588 0.0165477 -0.7207588 -2.3654620 -0.0095538 0.0934801 -0.0539708 -0.9872998 16 S -1.5332014 0.7207588 -0.0165477 0.7207588 -2.3654620 -0.0095538 -0.0934801 -0.0539708 -0.9872998 17 S -2.7815923 -0.0000000 -0.0000000 -0.0000000 -1.1170711 0.0191076 -0.0000000 0.1079415 -0.9872998 18 S -1.5332014 -0.7207588 0.0165477 -0.7207588 -2.3654620 -0.0095538 0.0934801 -0.0539708 -0.9872998 19 S -0.8759676 0.0000000 0.0000000 -0.0000000 -2.0703787 -0.0964218 -0.0000000 -0.0116730 -0.3451251 20 S -1.7717759 -0.5171952 0.0835037 -0.5171952 -1.1745703 0.0482109 0.0101091 0.0058365 -0.3451251 21 S -1.7717759 0.5171952 -0.0835037 0.5171952 -1.1745703 0.0482109 -0.0101091 0.0058365 -0.3451251 22 S -0.8759676 0.0000000 0.0000000 -0.0000000 -2.0703787 -0.0964218 -0.0000000 -0.0116730 -0.3451251 23 S -1.7717759 -0.5171952 0.0835037 -0.5171952 -1.1745703 0.0482109 0.0101091 0.0058365 -0.3451251 24 S -1.5332014 0.7207588 -0.0165477 0.7207588 -2.3654620 -0.0095538 -0.0934801 -0.0539708 -0.9872998 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (zxz) 0.00000001 (zxz) 0.00000001 (zzx) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 8 ] 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: 0.53, Number of G-points: 285, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/65) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.476 ( 0.000 0.000 0.000) 0.000 1.784 ( 0.000 0.000 0.000) 0.000 1.784 ( 0.000 0.000 0.000) 0.000 2.049 ( 0.000 0.000 0.000) 0.000 2.147 ( 0.000 0.000 0.000) 0.000 2.147 ( 0.000 0.000 0.000) 0.000 2.297 ( 0.000 0.000 0.000) 0.000 2.399 ( 0.000 0.000 0.000) 0.000 2.399 ( 0.000 0.000 0.000) 0.000 2.421 ( 0.000 0.000 0.000) 0.000 2.679 ( 0.000 0.000 0.000) 0.000 2.679 ( 0.000 0.000 0.000) 0.000 2.781 ( 0.000 0.000 0.000) 0.000 2.781 ( 0.000 0.000 0.000) 0.000 2.886 ( 0.000 0.000 0.000) 0.000 2.886 ( 0.000 0.000 0.000) 0.000 3.035 ( 0.000 0.000 0.000) 0.000 3.089 ( 0.000 0.000 0.000) 0.000 3.089 ( 0.000 0.000 0.000) 0.000 3.314 ( 0.000 0.000 0.000) 0.000 3.702 ( 0.000 0.000 0.000) 0.000 3.750 ( 0.000 0.000 0.000) 0.000 3.818 ( 0.000 0.000 0.000) 0.000 3.818 ( 0.000 0.000 0.000) 0.000 4.129 ( 0.000 0.000 0.000) 0.000 4.199 ( 0.000 0.000 0.000) 0.000 4.227 ( 0.000 0.000 0.000) 0.000 4.227 ( 0.000 0.000 0.000) 0.000 4.360 ( 0.000 0.000 0.000) 0.000 4.487 ( 0.000 0.000 0.000) 0.000 4.487 ( 0.000 0.000 0.000) 0.000 4.809 ( 0.000 0.000 0.000) 0.000 4.809 ( 0.000 0.000 0.000) 0.000 5.825 ( 0.000 0.000 0.000) 0.000 5.825 ( 0.000 0.000 0.000) 0.000 5.939 ( 0.000 0.000 0.000) 0.000 5.939 ( 0.000 0.000 0.000) 0.000 7.072 ( 0.000 0.000 0.000) 0.000 7.072 ( 0.000 0.000 0.000) 0.000 7.137 ( 0.000 0.000 0.000) 0.000 7.137 ( 0.000 0.000 0.000) 0.000 7.989 ( 0.000 0.000 0.000) 0.000 7.995 ( 0.000 0.000 0.000) 0.000 9.358 ( 0.000 0.000 0.000) 0.000 9.386 ( 0.000 0.000 0.000) 0.000 10.395 ( 0.000 0.000 0.000) 0.000 10.899 ( 0.000 0.000 0.000) 0.000 11.733 ( 0.000 0.000 0.000) 0.000 11.733 ( 0.000 0.000 0.000) 0.000 11.898 ( 0.000 0.000 0.000) 0.000 11.898 ( 0.000 0.000 0.000) 0.000 12.590 ( 0.000 0.000 0.000) 0.000 12.619 ( 0.000 0.000 0.000) 0.000 14.196 ( 0.000 0.000 0.000) 0.000 14.196 ( 0.000 0.000 0.000) 0.000 14.218 ( 0.000 0.000 0.000) 0.000 14.218 ( 0.000 0.000 0.000) 0.000 24.397 ( 0.000 0.000 0.000) 0.000 24.423 ( 0.000 0.000 0.000) 0.000 26.426 ( 0.000 0.000 0.000) 0.000 26.426 ( 0.000 0.000 0.000) 0.000 26.720 ( 0.000 0.000 0.000) 0.000 26.720 ( 0.000 0.000 0.000) 0.000 27.116 ( 0.000 0.000 0.000) 0.000 27.116 ( 0.000 0.000 0.000) 0.000 27.584 ( 0.000 0.000 0.000) 0.000 27.584 ( 0.000 0.000 0.000) 0.000 28.173 ( 0.000 0.000 0.000) 0.000 28.688 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/65) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.371 ( 10.729 6.194 14.581) 19.133 0.426 ( 17.306 9.992 13.150) 23.922 0.696 ( 15.622 9.019 29.638) 34.696 1.536 ( 1.494 0.863 1.736) 2.448 1.762 ( -0.355 -0.205 -2.418) 2.453 1.784 ( 2.277 1.314 -1.507) 3.030 2.038 ( -2.721 -1.571 0.131) 3.144 2.150 ( -2.713 -1.566 2.169) 3.810 2.156 ( -1.818 -1.050 2.094) 2.965 2.327 ( -16.151 -9.325 3.037) 18.896 2.381 ( -1.912 -1.104 -0.643) 2.300 2.396 ( -5.206 -3.006 3.945) 7.191 2.422 ( 0.808 0.467 1.131) 1.466 2.603 ( -2.470 -1.426 -5.620) 6.302 2.609 ( -0.590 -0.341 -4.877) 4.924 2.856 ( 7.195 4.154 3.054) 8.852 2.892 ( 3.960 2.286 -1.281) 4.748 2.945 ( 10.038 5.795 -2.431) 11.843 2.977 ( 9.247 5.339 1.196) 10.744 3.018 ( -0.613 -0.354 -2.225) 2.335 3.128 ( 0.879 0.508 4.640) 4.750 3.154 ( 3.284 1.896 5.557) 6.728 3.324 ( -0.494 -0.285 1.620) 1.718 3.678 ( -0.207 -0.120 -2.628) 2.639 3.779 ( -0.191 -0.110 -4.352) 4.358 3.795 ( -1.905 -1.100 0.294) 2.219 3.896 ( 1.769 1.021 -1.418) 2.487 4.127 ( -3.055 -1.764 1.808) 3.965 4.220 ( 1.472 0.850 -1.700) 2.404 4.229 ( 1.468 0.848 -0.794) 1.872 4.367 ( 0.070 0.040 0.450) 0.458 4.399 ( -9.694 -5.597 7.541) 13.496 4.492 ( 0.818 0.472 0.101) 0.949 4.786 ( -1.706 -0.985 -1.511) 2.483 4.801 ( 1.411 0.815 -1.529) 2.234 5.297 ( -7.558 -4.363 0.616) 8.749 5.795 ( -1.663 -0.960 -2.087) 2.836 5.837 ( 2.150 1.241 -6.030) 6.521 5.949 ( -0.441 -0.255 1.201) 1.304 5.972 ( 2.107 1.216 0.736) 2.542 7.055 ( 0.266 0.154 -1.576) 1.606 7.063 ( 1.017 0.587 -1.334) 1.777 7.152 ( -0.172 -0.099 1.345) 1.360 7.158 ( -0.020 -0.012 1.766) 1.766 7.995 ( 0.805 0.465 0.171) 0.945 8.002 ( 0.604 0.349 0.362) 0.786 9.350 ( -0.686 -0.396 -0.427) 0.900 9.371 ( -1.753 -1.012 -0.477) 2.080 10.497 ( -4.508 -2.603 5.262) 7.402 10.894 ( 0.249 0.144 -0.755) 0.807 11.735 ( -0.981 -0.567 0.871) 1.429 11.743 ( -0.026 -0.015 1.093) 1.094 11.885 ( -1.270 -0.733 -0.604) 1.586 11.901 ( 0.370 0.214 -0.130) 0.447 12.592 ( 0.081 0.046 0.141) 0.169 12.618 ( 0.170 0.098 -0.208) 0.286 14.196 ( 0.224 0.129 -0.140) 0.294 14.197 ( 0.241 0.139 -0.044) 0.282 14.217 ( -0.378 -0.218 0.084) 0.445 14.220 ( 0.229 0.132 0.036) 0.266 24.398 ( -0.035 -0.020 0.149) 0.154 24.422 ( 0.035 0.020 -0.177) 0.182 26.415 ( 0.685 0.396 -1.305) 1.526 26.646 ( 10.132 5.850 -11.085) 16.117 26.777 ( 2.550 1.472 4.350) 5.253 26.849 ( 24.287 14.022 -9.078) 29.477 27.124 ( 0.427 0.247 0.778) 0.921 27.126 ( 0.638 0.368 0.831) 1.111 27.565 ( 0.040 0.023 -2.259) 2.260 27.645 ( 14.194 8.195 -13.410) 21.177 28.176 ( 0.850 0.491 -0.296) 1.025 28.642 ( -3.216 -1.857 -3.099) 4.837 ======================= Grid point 2 (3/65) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.730 ( 9.541 5.508 14.085) 17.882 0.823 ( 15.084 8.709 11.980) 21.140 1.328 ( 12.315 7.110 23.904) 27.814 1.610 ( 5.507 3.180 3.508) 7.262 1.684 ( -1.791 -1.034 -5.594) 5.964 1.780 ( 4.039 2.332 -2.959) 5.523 1.985 ( -8.635 -4.986 1.247) 10.049 2.159 ( -3.745 -2.162 3.008) 5.268 2.170 ( -4.869 -2.811 3.817) 6.795 2.233 ( -9.557 -5.518 3.440) 11.559 2.359 ( -1.354 -0.782 0.687) 1.707 2.408 ( -2.259 -1.304 2.309) 3.483 2.436 ( 1.478 0.853 -0.699) 1.845 2.514 ( -1.439 -0.831 -1.932) 2.548 2.557 ( 0.916 0.529 -1.542) 1.870 2.857 ( 0.664 0.383 -5.577) 5.629 2.904 ( -3.092 -1.785 -0.161) 3.573 2.955 ( 1.083 0.625 -4.669) 4.834 3.034 ( 9.778 5.646 -0.059) 11.291 3.157 ( 15.702 9.066 1.812) 18.222 3.245 ( -0.085 -0.049 7.178) 7.179 3.294 ( 1.102 0.637 6.524) 6.647 3.365 ( 0.276 0.159 3.385) 3.400 3.604 ( -1.643 -0.949 -4.992) 5.340 3.682 ( 1.566 0.904 -6.752) 6.990 3.773 ( -2.292 -1.323 -0.299) 2.663 3.904 ( 5.326 3.075 -1.769) 6.399 4.123 ( -5.330 -3.077 3.024) 6.858 4.207 ( 2.320 1.340 -2.163) 3.444 4.234 ( 2.389 1.380 -0.879) 2.896 4.363 ( -1.592 -0.919 -0.311) 1.865 4.416 ( -2.198 -1.269 1.789) 3.105 4.509 ( 1.410 0.814 0.495) 1.701 4.725 ( -3.280 -1.894 -2.069) 4.316 4.801 ( 4.514 2.606 -1.955) 5.567 5.195 ( -11.211 -6.473 -0.059) 12.945 5.730 ( -2.176 -1.256 -2.678) 3.672 5.753 ( -2.121 -1.225 -3.552) 4.315 5.966 ( -0.548 -0.316 1.422) 1.556 5.998 ( 0.755 0.436 0.517) 1.014 7.038 ( 1.608 0.928 -1.465) 2.365 7.058 ( 1.718 0.992 -0.990) 2.218 7.169 ( -0.617 -0.356 0.987) 1.217 7.183 ( -1.160 -0.670 1.766) 2.217 8.011 ( 1.259 0.727 0.216) 1.469 8.018 ( 0.716 0.414 0.514) 0.974 9.330 ( -1.012 -0.584 -0.709) 1.367 9.337 ( -2.426 -1.401 -0.554) 2.856 10.555 ( -1.314 -0.758 5.249) 5.464 10.874 ( 0.063 0.036 -2.014) 2.015 11.743 ( -1.312 -0.758 1.511) 2.140 11.769 ( 0.252 0.146 1.720) 1.744 11.854 ( -1.880 -1.085 -0.828) 2.323 11.899 ( 0.160 0.093 -0.512) 0.545 12.596 ( 0.077 0.045 0.259) 0.274 12.616 ( 0.273 0.157 -0.356) 0.475 14.197 ( 0.433 0.250 -0.230) 0.550 14.200 ( 0.361 0.208 0.005) 0.417 14.213 ( -0.570 -0.329 0.157) 0.676 14.223 ( 0.220 0.127 -0.025) 0.255 24.401 ( -0.075 -0.043 0.232) 0.248 24.418 ( 0.023 0.014 -0.305) 0.306 26.411 ( 2.160 1.247 -0.786) 2.615 26.579 ( 3.087 1.782 -5.430) 6.496 26.902 ( 2.896 1.672 6.236) 7.076 26.963 ( 11.482 6.629 -0.951) 13.293 27.152 ( 1.129 0.652 1.414) 1.923 27.161 ( 1.068 0.616 2.212) 2.532 27.508 ( -0.568 -0.328 -4.044) 4.097 27.548 ( 4.951 2.858 -10.168) 11.665 28.181 ( 1.574 0.909 -0.522) 1.891 28.523 ( -5.401 -3.118 -4.817) 7.880 ======================= Grid point 3 (4/65) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.054 ( 7.607 4.392 12.552) 15.321 1.161 ( 11.673 6.739 10.018) 16.794 1.533 ( -3.848 -2.222 -8.220) 9.344 1.546 ( -1.048 -0.605 -1.651) 2.047 1.790 ( 8.864 5.118 -3.602) 10.850 1.907 ( -12.293 -7.097 3.612) 14.647 1.943 ( 9.957 5.749 18.512) 21.792 2.171 ( -2.233 -1.289 2.433) 3.545 2.186 ( -4.917 -2.839 4.268) 7.103 2.230 ( -0.399 -0.230 2.415) 2.459 2.350 ( -1.543 -0.891 -0.688) 1.910 2.411 ( 1.786 1.031 -2.552) 3.281 2.464 ( -1.944 -1.123 4.643) 5.158 2.506 ( -1.295 -0.748 2.479) 2.895 2.558 ( 1.789 1.033 0.552) 2.138 2.758 ( 2.081 1.202 -6.473) 6.905 2.816 ( -6.893 -3.980 -2.147) 8.244 2.868 ( 2.332 1.346 -9.453) 9.829 3.140 ( 7.090 4.094 1.151) 8.268 3.300 ( 2.342 1.352 -0.195) 2.711 3.342 ( -1.036 -0.598 4.679) 4.830 3.369 ( 1.408 0.813 0.797) 1.811 3.440 ( 0.791 0.457 4.370) 4.465 3.523 ( 1.172 0.677 -0.955) 1.657 3.612 ( 4.725 2.728 -5.229) 7.557 3.727 ( -4.449 -2.569 -0.757) 5.193 3.961 ( 8.525 4.922 -0.848) 9.880 4.101 ( -6.888 -3.977 2.151) 8.239 4.205 ( 2.998 1.731 -1.235) 3.676 4.261 ( 1.712 0.988 0.976) 2.205 4.319 ( -3.320 -1.917 -0.873) 3.932 4.399 ( -0.352 -0.203 -2.263) 2.299 4.543 ( 2.217 1.280 1.032) 2.760 4.653 ( -3.906 -2.255 -1.427) 4.731 4.843 ( 8.657 4.998 -1.687) 10.137 5.060 ( -12.882 -7.437 0.300) 14.878 5.668 ( -0.958 -0.553 -2.139) 2.408 5.679 ( -2.902 -1.675 -1.517) 3.678 5.984 ( -0.368 -0.212 1.288) 1.357 6.007 ( 0.285 0.165 -0.185) 0.378 7.041 ( 2.824 1.631 -1.100) 3.441 7.063 ( 0.424 0.245 -0.124) 0.505 7.174 ( 0.282 0.163 0.030) 0.327 7.190 ( -2.424 -1.400 1.396) 3.128 8.027 ( 1.108 0.640 0.090) 1.283 8.032 ( 0.263 0.152 0.413) 0.513 9.306 ( -1.750 -1.010 -0.169) 2.028 9.307 ( -0.666 -0.385 -0.707) 1.045 10.642 ( 0.127 0.073 5.581) 5.583 10.823 ( -0.464 -0.268 -3.692) 3.731 11.758 ( -1.013 -0.585 1.761) 2.115 11.797 ( 0.926 0.534 -0.132) 1.077 11.827 ( -1.778 -1.026 1.084) 2.321 11.884 ( -0.052 -0.030 -1.321) 1.322 12.602 ( -0.025 -0.014 0.349) 0.350 12.612 ( 0.268 0.155 -0.420) 0.522 14.198 ( 0.580 0.335 -0.268) 0.721 14.203 ( -0.244 -0.141 0.121) 0.307 14.213 ( -0.014 -0.008 0.218) 0.219 14.223 ( -0.006 -0.003 -0.142) 0.142 24.404 ( -0.127 -0.073 0.276) 0.313 24.412 ( 0.049 0.028 -0.339) 0.344 26.435 ( 2.875 1.660 0.243) 3.328 26.526 ( -0.088 -0.051 -2.858) 2.860 27.036 ( 1.510 0.872 5.941) 6.192 27.063 ( 6.238 3.601 0.804) 7.248 27.197 ( 1.380 0.797 2.263) 2.768 27.221 ( 0.767 0.443 3.362) 3.476 27.419 ( -1.447 -0.835 -4.812) 5.094 27.420 ( 1.732 1.000 -8.736) 8.962 28.200 ( 2.838 1.638 0.129) 3.279 28.377 ( -5.884 -3.397 -4.366) 8.076 ======================= Grid point 4 (5/65) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.322 ( -5.466 -3.156 -10.354) 12.126 1.322 ( 5.466 3.156 10.354) 12.126 1.415 ( -7.149 -4.128 -7.134) 10.911 1.415 ( 7.149 4.128 7.134) 10.911 1.841 ( -12.000 -6.928 4.353) 14.525 1.841 ( 12.000 6.928 -4.353) 14.525 2.187 ( -0.402 -0.232 -0.760) 0.890 2.187 ( 0.402 0.232 0.760) 0.890 2.234 ( -1.740 -1.005 -6.082) 6.405 2.234 ( 1.740 1.005 6.082) 6.405 2.346 ( 1.810 1.045 -5.488) 5.872 2.346 ( -1.810 -1.045 5.488) 5.872 2.528 ( -3.096 -1.787 0.914) 3.690 2.528 ( 3.096 1.787 -0.914) 3.690 2.669 ( 0.517 0.298 -12.168) 12.183 2.669 ( -0.517 -0.298 12.168) 12.183 2.729 ( -5.215 -3.011 0.413) 6.036 2.729 ( 5.215 3.011 -0.413) 6.036 3.232 ( -5.878 -3.394 -1.572) 6.967 3.232 ( 5.878 3.394 1.572) 6.967 3.383 ( 2.369 1.368 -2.304) 3.577 3.383 ( -2.369 -1.368 2.304) 3.577 3.513 ( 0.082 0.048 -3.155) 3.156 3.513 ( -0.082 -0.048 3.155) 3.156 3.649 ( -6.835 -3.946 -0.757) 7.929 3.649 ( 6.835 3.946 0.757) 7.929 4.043 ( -8.399 -4.849 1.044) 9.754 4.043 ( 8.399 4.849 -1.044) 9.754 4.238 ( -3.794 -2.191 -0.631) 4.426 4.238 ( 3.794 2.191 0.631) 4.426 4.339 ( -0.929 -0.536 -3.323) 3.492 4.339 ( 0.929 0.536 3.323) 3.492 4.592 ( -3.184 -1.838 -1.185) 3.863 4.592 ( 3.184 1.838 1.185) 3.863 4.933 ( -11.834 -6.832 1.152) 13.713 4.933 ( 11.834 6.832 -1.151) 13.713 5.646 ( -1.373 -0.792 0.583) 1.688 5.646 ( 1.373 0.792 -0.583) 1.688 6.000 ( 0.219 0.126 -0.862) 0.899 6.000 ( -0.219 -0.126 0.862) 0.899 7.057 ( -2.290 -1.322 0.660) 2.725 7.057 ( 2.290 1.322 -0.660) 2.725 7.181 ( -2.335 -1.348 0.868) 2.833 7.181 ( 2.335 1.348 -0.868) 2.833 8.036 ( -0.477 -0.275 0.165) 0.575 8.036 ( 0.477 0.275 -0.165) 0.575 9.296 ( 0.409 0.236 -0.369) 0.599 9.296 ( -0.409 -0.236 0.369) 0.599 10.740 ( -0.694 -0.401 -5.085) 5.148 10.740 ( 0.694 0.401 5.085) 5.148 11.780 ( 0.446 0.257 -1.726) 1.801 11.780 ( -0.446 -0.257 1.726) 1.801 11.854 ( 0.142 0.082 -2.155) 2.161 11.854 ( -0.142 -0.082 2.155) 2.161 12.608 ( 0.167 0.096 -0.408) 0.451 12.608 ( -0.167 -0.096 0.408) 0.451 14.200 ( -0.623 -0.360 0.235) 0.757 14.200 ( 0.623 0.360 -0.235) 0.757 14.218 ( -0.239 -0.138 -0.217) 0.351 14.218 ( 0.239 0.138 0.217) 0.351 24.408 ( 0.114 0.066 -0.311) 0.338 24.408 ( -0.114 -0.066 0.311) 0.338 26.478 ( -2.098 -1.211 -1.361) 2.779 26.478 ( 2.098 1.211 1.361) 2.779 27.107 ( 1.377 0.795 -1.476) 2.170 27.107 ( -1.377 -0.795 1.476) 2.170 27.259 ( 0.715 0.413 -2.984) 3.096 27.259 ( -0.715 -0.413 2.984) 3.096 27.336 ( -0.634 -0.366 -1.237) 1.437 27.336 ( 0.634 0.366 1.237) 1.437 28.260 ( -4.693 -2.709 -2.188) 5.844 28.260 ( 4.693 2.709 2.188) 5.844 ======================= Grid point 10 (6/65) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.646 ( -0.000 10.849 15.851) 19.208 0.663 ( -0.000 10.128 15.324) 18.368 1.218 ( -0.000 7.003 29.417) 30.239 1.561 ( -0.000 4.581 1.704) 4.887 1.708 ( 0.000 -2.524 -3.230) 4.099 1.741 ( 0.000 -0.789 -2.788) 2.897 2.038 ( 0.000 -2.735 0.086) 2.737 2.193 ( 0.000 -2.846 2.190) 3.591 2.196 ( 0.000 -1.792 2.606) 3.163 2.375 ( 0.000 -1.606 -0.495) 1.681 2.385 ( 0.000 -3.909 0.820) 3.994 2.451 ( 0.000 -6.364 4.904) 8.034 2.456 ( 0.000 -6.343 3.016) 7.024 2.541 ( 0.000 -0.121 -2.977) 2.980 2.556 ( -0.000 2.214 -2.928) 3.671 2.840 ( -0.000 3.352 1.821) 3.814 2.856 ( 0.000 -3.036 -5.465) 6.252 2.950 ( -0.000 5.906 1.052) 5.998 2.952 ( -0.000 7.337 -2.947) 7.907 2.992 ( -0.000 8.294 -0.383) 8.303 3.247 ( -0.000 0.278 7.838) 7.843 3.282 ( -0.000 3.460 7.968) 8.686 3.362 ( -0.000 0.609 2.654) 2.723 3.619 ( 0.000 0.219 -4.283) 4.288 3.681 ( 0.000 -3.419 -6.199) 7.079 3.778 ( -0.000 6.354 -3.261) 7.142 3.866 ( 0.000 -2.306 -0.992) 2.511 4.159 ( 0.000 -2.921 -0.426) 2.952 4.184 ( 0.000 -1.436 2.044) 2.498 4.219 ( -0.000 5.427 -2.158) 5.841 4.377 ( 0.000 -0.335 0.494) 0.596 4.454 ( 0.000 -1.828 -1.438) 2.325 4.477 ( 0.000 -1.174 1.378) 1.810 4.745 ( 0.000 -1.802 -2.721) 3.263 4.771 ( -0.000 2.443 -2.781) 3.702 5.314 ( 0.000 -7.223 0.277) 7.228 5.744 ( 0.000 -1.295 -2.812) 3.096 5.760 ( -0.000 1.050 -4.349) 4.474 5.973 ( 0.000 -2.105 1.521) 2.598 5.991 ( -0.000 -0.074 1.645) 1.647 7.026 ( 0.000 0.079 -1.490) 1.492 7.038 ( -0.000 1.287 -1.399) 1.901 7.181 ( 0.000 -0.856 1.829) 2.019 7.191 ( -0.000 0.048 1.818) 1.819 8.000 ( -0.000 0.937 0.320) 0.990 8.011 ( -0.000 0.676 0.681) 0.959 9.339 ( 0.000 -0.909 -0.839) 1.237 9.361 ( 0.000 -2.344 -0.678) 2.440 10.573 ( 0.000 -1.911 4.235) 4.647 10.873 ( 0.000 0.270 -1.836) 1.856 11.758 ( 0.000 -0.590 1.316) 1.442 11.762 ( 0.000 -0.393 1.458) 1.510 11.875 ( 0.000 -1.329 -0.846) 1.576 11.892 ( 0.000 0.086 -0.477) 0.484 12.596 ( -0.000 0.101 0.289) 0.306 12.614 ( -0.000 0.171 -0.323) 0.366 14.192 ( 0.000 0.013 -0.203) 0.203 14.197 ( -0.000 0.540 -0.038) 0.542 14.218 ( 0.000 -0.445 0.089) 0.453 14.222 ( -0.000 0.268 0.081) 0.280 24.402 ( -0.000 -0.032 0.260) 0.262 24.418 ( -0.000 0.065 -0.295) 0.302 26.406 ( -0.000 3.049 -1.209) 3.280 26.485 ( -0.000 17.981 -6.672) 19.179 26.850 ( -0.000 0.196 6.166) 6.169 26.878 ( -0.000 3.219 6.150) 6.941 27.148 ( -0.000 0.097 2.278) 2.280 27.149 ( -0.000 0.456 2.043) 2.093 27.495 ( 0.000 -1.019 -4.477) 4.592 27.526 ( -0.000 3.671 -5.462) 6.581 28.168 ( -0.000 0.665 -0.548) 0.862 28.569 ( 0.000 -3.450 -5.210) 6.248 ======================= Grid point 11 (7/65) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.963 ( 2.745 8.375 14.260) 16.764 0.994 ( 6.642 8.447 13.502) 17.256 1.526 ( 1.682 1.627 1.984) 3.068 1.605 ( -3.935 -3.012 -5.035) 7.065 1.684 ( 3.991 -2.929 -4.213) 6.500 1.816 ( 4.099 8.534 21.250) 23.263 2.021 ( -2.101 -0.943 0.009) 2.303 2.200 ( -1.178 -3.764 1.489) 4.216 2.227 ( 0.288 -1.086 1.711) 2.047 2.351 ( -4.316 -3.519 1.297) 5.718 2.399 ( 0.149 -0.417 0.797) 0.912 2.413 ( -9.750 -5.704 1.761) 11.432 2.492 ( -0.665 -2.128 2.636) 3.453 2.532 ( -1.790 0.648 2.468) 3.117 2.550 ( -1.063 -0.174 2.864) 3.060 2.727 ( 1.460 -1.741 -7.531) 7.867 2.844 ( 0.792 4.703 -6.905) 8.392 2.894 ( -2.142 -4.818 -2.247) 5.731 3.012 ( 7.721 5.686 2.052) 9.806 3.140 ( 8.426 13.019 2.544) 15.715 3.359 ( -0.507 -0.944 5.136) 5.247 3.411 ( -1.705 -0.644 5.019) 5.340 3.425 ( 0.456 2.129 3.876) 4.446 3.530 ( -1.976 -0.286 -4.585) 5.001 3.562 ( 1.571 0.612 -5.856) 6.094 3.771 ( 0.285 4.641 -1.404) 4.857 3.844 ( 3.303 0.813 -1.845) 3.870 4.136 ( 1.655 -1.667 -0.957) 2.537 4.198 ( -1.801 4.306 -1.302) 4.846 4.246 ( 0.244 -1.974 4.510) 4.930 4.367 ( -1.837 -1.638 -0.402) 2.494 4.413 ( -0.962 -1.840 -1.602) 2.622 4.499 ( 2.216 1.419 -0.280) 2.646 4.687 ( -0.426 -1.548 -2.955) 3.363 4.742 ( 2.975 4.000 -3.145) 5.894 5.246 ( -7.351 -8.260 0.076) 11.057 5.681 ( -0.662 -0.438 -3.848) 3.929 5.697 ( 0.414 -0.483 -2.935) 3.003 5.986 ( 0.300 -3.426 1.440) 3.729 6.010 ( -0.543 -1.204 1.118) 1.731 7.010 ( 0.855 1.147 -1.088) 1.797 7.034 ( 1.689 1.905 -0.796) 2.667 7.197 ( -1.735 -1.148 1.330) 2.468 7.216 ( -0.485 -0.956 1.544) 1.880 8.013 ( 0.474 1.209 0.369) 1.350 8.029 ( 0.113 0.703 0.772) 1.051 9.315 ( -0.240 -1.272 -1.063) 1.675 9.331 ( -0.959 -2.525 -0.749) 2.803 10.644 ( -0.206 -0.338 4.974) 4.990 10.829 ( -0.221 0.163 -3.451) 3.462 11.772 ( -0.683 -0.595 1.166) 1.477 11.784 ( 0.658 -0.175 0.358) 0.770 11.851 ( -0.951 -1.614 -0.092) 1.876 11.882 ( 0.275 -0.351 -1.061) 1.151 12.602 ( -0.013 0.112 0.415) 0.430 12.609 ( 0.093 0.243 -0.362) 0.446 14.190 ( 0.300 0.018 -0.245) 0.388 14.201 ( 0.140 0.725 0.075) 0.742 14.217 ( -0.141 -0.562 0.122) 0.592 14.224 ( -0.097 0.285 0.034) 0.303 24.406 ( -0.089 -0.055 0.320) 0.337 24.412 ( -0.019 0.085 -0.337) 0.348 26.407 ( 0.033 5.455 -0.616) 5.490 26.486 ( 3.866 10.176 -4.327) 11.714 26.968 ( 3.298 0.626 4.817) 5.871 27.002 ( 1.612 1.611 5.679) 6.119 27.200 ( -0.893 -0.475 4.846) 4.950 27.213 ( 0.533 -0.257 4.803) 4.839 27.406 ( 0.072 -1.206 -5.466) 5.598 27.440 ( -0.643 1.340 -5.481) 5.679 28.165 ( 1.146 0.801 -0.581) 1.515 28.447 ( -2.238 -4.208 -5.328) 7.148 ======================= Grid point 12 (8/65) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.245 ( 4.801 4.252 11.129) 12.845 1.287 ( 5.065 5.407 10.611) 12.942 1.435 ( -6.927 -2.823 -7.206) 10.387 1.499 ( -3.025 -4.620 -3.414) 6.492 1.663 ( 8.787 4.872 -4.694) 11.090 1.990 ( -4.202 0.414 -0.278) 4.232 2.178 ( 3.467 2.517 9.609) 10.521 2.197 ( -0.535 -2.620 1.524) 3.078 2.220 ( -0.406 0.460 -2.447) 2.523 2.301 ( -6.372 -6.362 -1.320) 9.101 2.356 ( -4.245 -2.736 0.168) 5.054 2.382 ( -2.848 -1.100 2.005) 3.653 2.497 ( 0.011 3.078 -0.275) 3.090 2.574 ( -1.911 0.088 3.151) 3.687 2.643 ( 3.403 0.111 -4.504) 5.646 2.684 ( -0.569 -0.706 9.279) 9.324 2.702 ( -3.132 2.638 -5.568) 6.911 2.811 ( -3.975 -4.182 -0.930) 5.844 3.133 ( 5.939 4.546 2.084) 7.764 3.281 ( 4.984 4.216 0.461) 6.544 3.353 ( -3.039 -2.763 -2.534) 4.826 3.403 ( -0.304 -2.595 1.479) 3.002 3.488 ( 2.094 2.848 -1.533) 3.853 3.518 ( -0.330 4.866 0.394) 4.894 3.557 ( 2.768 2.283 3.151) 4.775 3.743 ( -4.151 -2.470 -0.199) 4.834 3.888 ( 9.056 6.460 -2.007) 11.304 4.129 ( -1.001 -1.186 -0.180) 1.563 4.192 ( 0.761 4.197 -0.436) 4.288 4.304 ( -3.916 -4.823 1.897) 6.495 4.339 ( -0.706 -1.521 3.322) 3.721 4.366 ( -1.973 -0.961 -1.422) 2.615 4.517 ( 5.170 1.814 -2.110) 5.871 4.627 ( -1.495 -0.177 -2.393) 2.827 4.767 ( 7.760 5.171 -1.622) 9.466 5.130 ( -10.410 -8.188 -0.012) 13.244 5.618 ( 1.650 -0.256 -3.354) 3.747 5.659 ( -0.212 0.511 -1.427) 1.531 5.993 ( 0.616 -3.608 0.814) 3.750 6.011 ( -0.957 -1.939 0.860) 2.327 7.015 ( 1.958 2.076 -0.596) 2.915 7.054 ( 2.221 2.005 -0.035) 2.993 7.187 ( -2.653 -1.328 0.482) 3.005 7.224 ( -1.811 -1.776 1.157) 2.788 8.029 ( 0.360 1.098 0.258) 1.184 8.043 ( -0.336 0.418 0.624) 0.823 9.291 ( 0.210 -1.207 -0.947) 1.549 9.303 ( -0.420 -1.852 -0.434) 1.948 10.732 ( 0.313 0.579 4.934) 4.977 10.752 ( -0.647 -0.090 -5.095) 5.136 11.770 ( 0.556 -0.242 -1.872) 1.968 11.784 ( -0.069 -0.070 0.640) 0.648 11.854 ( -0.047 -1.076 -0.654) 1.260 11.857 ( -0.188 -0.895 0.509) 1.046 12.605 ( 0.099 0.251 -0.329) 0.425 12.610 ( -0.131 0.068 0.495) 0.517 14.189 ( 0.575 0.067 -0.252) 0.631 14.207 ( -0.122 0.296 0.169) 0.362 14.216 ( 0.041 -0.193 0.185) 0.271 14.224 ( -0.332 0.233 -0.011) 0.406 24.407 ( -0.021 0.097 -0.302) 0.317 24.410 ( -0.168 -0.073 0.327) 0.375 26.440 ( 1.661 6.456 0.238) 6.671 26.488 ( 1.096 6.323 -2.610) 6.928 27.053 ( 3.431 0.433 0.877) 3.568 27.092 ( 1.851 0.898 2.067) 2.916 27.287 ( -2.703 -1.985 2.063) 3.937 27.300 ( -2.227 -2.563 7.791) 8.498 27.330 ( 0.026 -0.160 1.358) 1.367 27.349 ( -1.013 0.044 -3.951) 4.079 28.186 ( 3.619 1.495 0.521) 3.951 28.327 ( -3.052 -3.863 -3.432) 6.001 ======================= Grid point 13 (9/65) ======================= q-point: (-0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.198 ( -9.174 -2.216 -10.120) 13.838 1.328 ( -6.805 -7.548 -6.338) 11.977 1.461 ( 5.150 -1.695 5.966) 8.061 1.508 ( 1.250 3.172 9.318) 9.922 1.703 ( 10.052 10.148 -4.269) 14.908 1.941 ( -6.760 -1.155 -0.192) 6.860 2.077 ( -3.946 -0.704 -11.502) 12.181 2.159 ( -0.508 -4.160 -5.688) 7.065 2.182 ( -1.300 -1.497 -1.545) 2.514 2.257 ( -7.021 0.718 -3.702) 7.970 2.328 ( 0.981 0.172 3.258) 3.407 2.441 ( 0.354 -0.504 1.453) 1.578 2.471 ( -3.309 -2.490 -4.081) 5.814 2.505 ( -2.797 1.082 0.280) 3.012 2.593 ( -2.165 -0.293 0.066) 2.186 2.698 ( 6.055 3.679 1.394) 7.221 2.796 ( -2.369 -2.519 4.762) 5.885 2.909 ( -2.055 -0.859 11.418) 11.634 3.230 ( 1.708 0.578 0.900) 2.016 3.249 ( -1.835 0.063 0.870) 2.032 3.326 ( 0.589 0.666 -3.555) 3.664 3.399 ( 2.744 -1.420 -1.571) 3.466 3.464 ( -2.404 3.031 -2.066) 4.386 3.551 ( -1.939 1.377 0.965) 2.566 3.643 ( 4.363 1.345 1.821) 4.915 3.707 ( -4.937 -0.932 2.692) 5.701 3.957 ( 9.509 4.311 -2.523) 10.741 4.087 ( -5.701 -1.708 -0.498) 5.972 4.239 ( 2.137 1.068 1.130) 2.643 4.260 ( -1.812 -1.038 0.547) 2.158 4.323 ( -3.169 -0.011 -0.277) 3.181 4.405 ( -0.973 -1.777 3.283) 3.858 4.522 ( 6.237 -2.108 -3.105) 7.279 4.602 ( -0.179 4.713 0.015) 4.717 4.861 ( 10.556 5.126 0.537) 11.747 5.005 ( -9.915 -6.855 -0.115) 12.055 5.603 ( 5.318 0.153 -1.704) 5.586 5.657 ( 0.605 2.359 0.315) 2.456 5.985 ( -0.235 -2.348 -0.162) 2.366 6.010 ( -0.195 -2.957 0.891) 3.094 7.037 ( 2.321 1.918 -0.194) 3.017 7.079 ( 0.023 0.643 0.747) 0.986 7.165 ( -1.075 -0.145 -0.465) 1.180 7.211 ( -2.842 -1.991 0.768) 3.554 8.036 ( -0.229 0.680 0.041) 0.719 8.046 ( -1.080 0.010 0.339) 1.132 9.280 ( 1.318 -0.687 -0.423) 1.546 9.295 ( 0.787 -0.873 0.030) 1.176 10.650 ( -0.675 -0.205 -5.941) 5.982 10.816 ( 0.364 0.821 3.982) 4.081 11.740 ( 1.104 0.095 -2.260) 2.517 11.795 ( 1.638 0.819 -0.699) 1.960 11.816 ( -1.044 -1.377 -0.989) 1.991 11.879 ( 0.548 -0.721 1.148) 1.463 12.602 ( 0.012 0.188 -0.262) 0.322 12.617 ( -0.301 -0.003 0.510) 0.593 14.192 ( 0.797 0.124 -0.207) 0.833 14.207 ( -0.451 -0.362 0.220) 0.619 14.218 ( -0.273 0.135 -0.119) 0.327 14.224 ( -0.188 0.321 0.285) 0.468 24.403 ( 0.010 0.102 -0.234) 0.256 24.414 ( -0.150 -0.040 0.319) 0.355 26.476 ( -1.460 3.978 -1.363) 4.451 26.499 ( 2.190 6.477 1.036) 6.916 27.037 ( 0.896 -1.380 -4.187) 4.499 27.116 ( -0.354 -0.447 0.178) 0.598 27.250 ( -2.696 -1.734 -2.054) 3.807 27.256 ( -4.073 -1.726 -0.475) 4.449 27.395 ( 0.513 -0.212 4.914) 4.946 27.468 ( -3.076 -2.466 12.285) 12.902 28.250 ( -2.764 -2.737 -0.877) 3.987 28.267 ( 6.669 2.371 2.692) 7.573 ======================= Grid point 14 (10/65) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.910 ( -11.387 -1.286 -12.513) 16.967 1.078 ( -13.768 -8.325 -7.937) 17.941 1.516 ( -2.476 -5.461 -3.163) 6.779 1.658 ( -3.800 -1.529 1.316) 4.303 1.715 ( 1.128 -0.589 -5.026) 5.185 1.798 ( 1.976 8.256 -4.741) 9.724 1.878 ( -7.213 -2.228 -0.028) 7.549 2.088 ( 3.112 2.029 -4.150) 5.570 2.125 ( 0.628 4.322 -3.861) 5.829 2.175 ( 0.420 -0.028 -2.961) 2.990 2.349 ( -0.477 -0.726 0.049) 0.870 2.382 ( -0.126 -0.654 -2.066) 2.170 2.482 ( -1.585 -2.671 2.895) 4.246 2.514 ( -2.312 1.076 1.817) 3.131 2.580 ( -1.902 -1.738 1.961) 3.238 2.794 ( 6.467 2.516 0.606) 6.966 2.883 ( -1.078 -0.476 6.684) 6.787 3.004 ( -3.367 -0.627 3.739) 5.071 3.171 ( -6.561 -4.116 0.286) 7.750 3.225 ( 0.930 -1.944 -6.723) 7.060 3.303 ( 0.081 2.055 -2.054) 2.906 3.362 ( -0.440 0.797 -3.325) 3.447 3.386 ( -8.183 -1.702 -2.268) 8.660 3.587 ( -0.024 0.963 4.770) 4.867 3.702 ( 2.814 -0.096 1.735) 3.307 3.748 ( -2.670 2.321 4.309) 5.575 3.992 ( 3.938 -0.787 -1.813) 4.406 4.024 ( -2.427 0.096 -0.874) 2.582 4.222 ( -0.450 -3.437 -0.053) 3.467 4.295 ( -3.194 1.954 0.118) 3.746 4.327 ( 2.498 2.907 1.520) 4.124 4.397 ( 0.201 -0.447 -2.609) 2.655 4.505 ( 1.753 -3.300 -0.856) 3.834 4.667 ( 2.669 4.992 2.604) 6.231 4.900 ( -6.563 -4.889 -0.077) 8.184 5.003 ( 11.184 4.770 1.894) 12.306 5.646 ( 8.013 -0.360 -0.047) 8.022 5.706 ( 2.373 4.300 2.056) 5.325 5.967 ( -0.624 -1.175 -0.349) 1.375 6.006 ( -0.073 -3.097 0.368) 3.119 7.056 ( 1.102 -0.504 0.050) 1.213 7.084 ( -2.386 -0.048 1.347) 2.740 7.157 ( 1.177 1.265 -1.121) 2.059 7.188 ( -2.696 -1.110 0.342) 2.936 8.032 ( -0.934 0.188 -0.154) 0.966 8.037 ( -1.726 -0.282 0.056) 1.750 9.294 ( 2.546 -0.019 0.362) 2.572 9.307 ( 1.702 -0.127 0.317) 1.736 10.545 ( -0.114 -0.094 -5.677) 5.679 10.875 ( -0.149 0.521 2.443) 2.502 11.717 ( 1.745 0.432 -1.897) 2.613 11.767 ( 0.575 -0.336 -2.387) 2.479 11.825 ( 1.233 0.465 0.941) 1.620 11.894 ( 0.673 -0.586 0.372) 0.967 12.598 ( -0.113 0.090 -0.190) 0.238 12.622 ( -0.445 -0.060 0.440) 0.629 14.197 ( 0.883 0.133 -0.115) 0.900 14.205 ( -0.475 -0.409 0.210) 0.661 14.212 ( -0.560 0.099 -0.114) 0.580 14.228 ( -0.308 0.197 0.201) 0.417 24.400 ( 0.017 0.078 -0.175) 0.192 24.418 ( -0.070 0.018 0.290) 0.299 26.458 ( -2.796 2.401 -0.363) 3.703 26.572 ( 2.251 5.947 1.714) 6.586 26.944 ( -1.666 -2.370 -4.741) 5.556 27.100 ( -3.846 -2.566 1.454) 4.847 27.184 ( -1.797 -0.878 -1.967) 2.805 27.204 ( -5.477 -2.471 -0.170) 6.011 27.487 ( 1.502 0.411 4.310) 4.583 27.653 ( -5.445 -2.755 15.097) 16.284 28.217 ( -2.471 -1.594 0.523) 2.987 28.402 ( 8.467 2.526 3.834) 9.631 ======================= Grid point 15 (11/65) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.577 ( -13.052 -0.195 -13.807) 19.001 0.764 ( -20.096 -7.577 -7.190) 22.648 1.119 ( -30.079 -5.423 -13.465) 33.399 1.590 ( -1.074 -2.528 -1.540) 3.149 1.763 ( -3.161 -0.777 1.502) 3.585 1.840 ( 1.618 -3.032 2.910) 4.503 1.870 ( 9.655 5.221 -2.174) 11.189 2.077 ( 3.787 1.311 -1.511) 4.282 2.119 ( 2.434 6.461 -2.317) 7.283 2.152 ( 4.687 0.767 -2.015) 5.159 2.351 ( 1.165 0.646 0.577) 1.451 2.357 ( -0.753 0.061 -0.916) 1.187 2.461 ( -2.625 -1.911 -1.453) 3.557 2.569 ( 1.341 1.061 4.589) 4.897 2.631 ( -2.402 0.635 6.013) 6.506 2.826 ( 4.902 -1.685 -2.398) 5.711 2.931 ( -2.394 0.258 -2.126) 3.212 3.024 ( -1.451 -0.179 3.191) 3.510 3.105 ( -6.627 -5.487 1.361) 8.711 3.121 ( -1.338 -2.147 -2.728) 3.720 3.213 ( -5.943 0.700 -4.610) 7.554 3.268 ( -12.875 -0.199 -0.963) 12.912 3.308 ( 1.312 0.563 -2.992) 3.315 3.670 ( 0.652 0.792 3.045) 3.213 3.741 ( 3.043 0.705 -0.625) 3.186 3.816 ( -3.394 0.947 5.216) 6.294 3.953 ( -4.753 -3.047 0.477) 5.666 4.034 ( 7.518 1.069 -2.208) 7.908 4.202 ( 2.744 -0.113 -3.171) 4.195 4.259 ( -0.537 0.055 -2.805) 2.856 4.344 ( -3.356 -0.077 -1.247) 3.581 4.367 ( 0.189 0.904 0.517) 1.058 4.494 ( 0.277 -1.634 -0.059) 1.659 4.752 ( 2.176 2.543 2.255) 4.035 4.846 ( -3.439 -1.989 0.479) 4.001 5.149 ( 10.449 3.402 1.765) 11.130 5.717 ( 7.937 -0.688 0.557) 7.986 5.801 ( 4.299 3.925 3.091) 6.591 5.954 ( -0.821 0.100 -0.184) 0.847 5.994 ( -0.327 -2.739 0.254) 2.770 7.057 ( 0.424 -1.775 0.378) 1.864 7.091 ( -2.222 0.381 1.408) 2.658 7.148 ( 0.549 0.260 -1.200) 1.344 7.169 ( -1.986 0.328 -0.165) 2.019 8.019 ( -1.615 -0.242 -0.133) 1.639 8.020 ( -1.663 -0.152 -0.136) 1.675 9.328 ( 1.891 0.140 0.326) 1.924 9.330 ( 2.989 0.298 0.849) 3.122 10.457 ( 0.410 0.002 -4.690) 4.708 10.902 ( -0.652 0.120 0.980) 1.183 11.709 ( 2.031 0.526 -1.034) 2.339 11.737 ( 0.575 -0.293 -1.370) 1.514 11.858 ( 1.881 0.850 0.818) 2.220 11.898 ( 0.596 -0.564 -0.170) 0.838 12.594 ( -0.193 0.013 -0.109) 0.223 12.624 ( -0.493 -0.066 0.276) 0.569 14.201 ( -0.193 -0.190 0.117) 0.296 14.203 ( 0.067 -0.020 0.039) 0.080 14.208 ( 0.001 0.106 -0.116) 0.157 14.227 ( -0.527 0.034 0.061) 0.532 24.398 ( -0.007 0.033 -0.109) 0.114 24.422 ( -0.046 0.025 0.183) 0.191 26.445 ( -2.432 1.348 0.394) 2.809 26.648 ( 2.603 4.808 1.601) 5.697 26.835 ( -3.917 -2.642 -3.490) 5.874 27.100 ( -4.665 -2.708 4.707) 7.159 27.144 ( -1.468 -0.671 -0.655) 1.742 27.151 ( -3.403 -0.783 -0.348) 3.509 27.557 ( 0.866 -0.099 2.411) 2.564 27.882 ( -7.786 -2.247 20.449) 21.996 28.202 ( -2.265 -0.723 0.568) 2.444 28.543 ( 8.190 1.701 2.800) 8.821 ======================= Grid point 16 (12/65) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.280 ( -16.887 -0.000 0.000) 16.887 0.470 ( -26.356 -0.000 0.000) 26.356 0.672 ( -39.311 -0.000 0.000) 39.311 1.534 ( -5.656 -0.000 0.000) 5.656 1.760 ( 1.801 0.000 -0.000) 1.801 1.830 ( -5.278 -0.000 0.000) 5.278 1.980 ( 12.673 0.000 -0.000) 12.673 2.098 ( 4.026 0.000 -0.000) 4.026 2.133 ( 1.609 0.000 -0.000) 1.609 2.202 ( 10.859 0.000 -0.000) 10.859 2.323 ( -2.707 -0.000 0.000) 2.707 2.385 ( 1.534 0.000 -0.000) 1.534 2.414 ( -1.452 -0.000 0.000) 1.452 2.661 ( 3.264 0.000 -0.000) 3.264 2.696 ( -1.756 -0.000 0.000) 1.756 2.836 ( 4.037 0.000 -0.000) 4.037 2.837 ( -1.317 -0.000 0.000) 1.317 3.049 ( -4.266 -0.000 0.000) 4.266 3.071 ( -2.669 -0.000 0.000) 2.669 3.071 ( -9.200 -0.000 0.000) 9.200 3.119 ( -3.946 -0.000 0.000) 3.946 3.138 ( -10.450 -0.000 0.000) 10.450 3.300 ( 1.754 0.000 -0.000) 1.754 3.701 ( 0.194 0.000 -0.000) 0.194 3.741 ( 1.104 0.000 -0.000) 1.104 3.847 ( -3.671 -0.000 0.000) 3.671 3.916 ( -1.456 -0.000 0.000) 1.456 4.076 ( 6.108 0.000 -0.000) 6.108 4.154 ( 2.343 0.000 -0.000) 2.343 4.233 ( -0.570 -0.000 0.000) 0.570 4.298 ( -5.366 -0.000 0.000) 5.366 4.367 ( -0.744 -0.000 0.000) 0.744 4.490 ( -0.216 -0.000 0.000) 0.216 4.794 ( 1.587 0.000 -0.000) 1.587 4.827 ( -1.978 -0.000 0.000) 1.978 5.251 ( 7.479 0.000 -0.000) 7.479 5.779 ( 5.674 0.000 -0.000) 5.674 5.890 ( 5.254 0.000 -0.000) 5.254 5.946 ( -0.771 -0.000 0.000) 0.771 5.994 ( 0.375 0.000 -0.000) 0.375 7.063 ( 0.965 0.000 -0.000) 0.965 7.090 ( -1.994 -0.000 0.000) 1.994 7.137 ( 0.146 0.000 -0.000) 0.146 7.152 ( -1.674 -0.000 0.000) 1.674 8.003 ( -1.566 -0.000 0.000) 1.566 8.006 ( -1.224 -0.000 0.000) 1.224 9.346 ( 1.438 0.000 -0.000) 1.438 9.365 ( 2.423 0.000 -0.000) 2.423 10.402 ( -0.809 -0.000 0.000) 0.809 10.904 ( -0.639 -0.000 0.000) 0.639 11.719 ( 1.709 0.000 -0.000) 1.709 11.729 ( 0.502 0.000 -0.000) 0.502 11.884 ( 1.545 0.000 -0.000) 1.545 11.897 ( 0.486 0.000 -0.000) 0.486 12.592 ( -0.175 -0.000 0.000) 0.175 12.623 ( -0.403 -0.000 0.000) 0.403 14.199 ( -0.334 -0.000 0.000) 0.334 14.201 ( -0.481 -0.000 0.000) 0.481 14.212 ( 0.734 0.000 -0.000) 0.734 14.223 ( -0.493 -0.000 0.000) 0.493 24.397 ( -0.016 -0.000 0.000) 0.016 24.424 ( -0.067 -0.000 0.000) 0.067 26.439 ( -1.442 -0.000 0.000) 1.442 26.699 ( 2.378 0.000 -0.000) 2.378 26.757 ( -4.040 -0.000 0.000) 4.040 27.119 ( -0.766 -0.000 0.000) 0.766 27.126 ( -1.160 -0.000 0.000) 1.160 27.157 ( -0.113 -0.000 0.000) 0.113 27.581 ( 0.375 0.000 -0.000) 0.375 28.146 ( 2.931 0.000 -0.000) 2.931 28.190 ( -1.891 -0.000 0.000) 1.891 28.634 ( 6.211 0.000 -0.000) 6.211 ======================= Grid point 19 (13/65) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.189 ( -0.000 2.910 10.558) 10.952 1.257 ( -0.000 10.231 13.335) 16.807 1.514 ( 0.000 -3.513 -3.435) 4.913 1.545 ( 0.000 -6.244 -5.804) 8.524 1.551 ( -0.000 3.999 -2.968) 4.981 2.015 ( -0.000 2.501 -2.181) 3.318 2.143 ( -0.000 4.218 12.576) 13.264 2.204 ( 0.000 -4.182 0.508) 4.212 2.220 ( -0.000 0.452 -1.776) 1.832 2.338 ( 0.000 -6.601 -6.738) 9.432 2.379 ( 0.000 -3.218 3.415) 4.692 2.446 ( 0.000 -0.097 0.424) 0.435 2.539 ( -0.000 1.480 1.982) 2.473 2.575 ( 0.000 -4.880 -0.817) 4.948 2.635 ( -0.000 0.768 0.715) 1.049 2.687 ( 0.000 -2.327 11.066) 11.308 2.738 ( -0.000 3.894 -6.180) 7.305 2.847 ( 0.000 -4.924 -1.261) 5.083 3.056 ( -0.000 8.037 3.424) 8.737 3.202 ( -0.000 10.994 1.250) 11.065 3.397 ( 0.000 -5.873 -3.546) 6.861 3.404 ( 0.000 -2.577 0.413) 2.610 3.478 ( -0.000 2.228 -2.872) 3.635 3.515 ( -0.000 3.237 4.321) 5.399 3.545 ( -0.000 3.901 2.810) 4.807 3.780 ( -0.000 9.146 -1.501) 9.268 3.796 ( 0.000 -2.856 -1.391) 3.177 4.122 ( -0.000 0.629 0.345) 0.718 4.195 ( -0.000 5.665 -1.829) 5.953 4.338 ( 0.000 -6.391 7.706) 10.011 4.356 ( 0.000 -3.197 -0.565) 3.246 4.387 ( 0.000 -0.967 -0.863) 1.296 4.461 ( -0.000 1.594 -4.059) 4.360 4.651 ( -0.000 0.302 -0.900) 0.950 4.686 ( -0.000 5.284 -3.716) 6.460 5.227 ( 0.000 -8.724 -1.029) 8.784 5.603 ( 0.000 -1.230 -4.587) 4.749 5.658 ( -0.000 1.874 -1.963) 2.714 5.987 ( 0.000 -5.376 1.470) 5.574 6.021 ( 0.000 -2.649 0.856) 2.784 7.000 ( -0.000 1.887 -0.530) 1.961 7.029 ( -0.000 2.848 -0.198) 2.855 7.223 ( 0.000 -1.423 1.255) 1.897 7.231 ( 0.000 -1.974 0.922) 2.179 8.025 ( -0.000 1.481 0.421) 1.540 8.046 ( -0.000 0.671 0.824) 1.062 9.289 ( 0.000 -1.776 -1.139) 2.110 9.307 ( 0.000 -2.602 -0.855) 2.739 10.729 ( -0.000 0.604 4.813) 4.851 10.758 ( 0.000 0.073 -5.068) 5.068 11.765 ( 0.000 -0.623 -1.818) 1.922 11.784 ( -0.000 0.159 -0.105) 0.191 11.854 ( 0.000 -1.626 1.041) 1.930 11.859 ( 0.000 -1.146 -1.068) 1.566 12.604 ( -0.000 0.310 -0.300) 0.431 12.611 ( -0.000 0.137 0.532) 0.550 14.184 ( 0.000 -0.070 -0.240) 0.250 14.207 ( -0.000 1.000 0.189) 1.018 14.216 ( 0.000 -0.560 0.101) 0.569 14.227 ( -0.000 0.206 0.084) 0.222 24.407 ( -0.000 0.117 -0.301) 0.323 24.412 ( 0.000 -0.092 0.332) 0.344 26.431 ( -0.000 7.517 -0.310) 7.523 26.466 ( -0.000 11.336 -2.665) 11.645 27.023 ( 0.000 -1.252 2.609) 2.894 27.074 ( -0.000 1.185 2.731) 2.977 27.313 ( 0.000 -2.100 4.584) 5.042 27.319 ( 0.000 -2.450 6.722) 7.155 27.326 ( 0.000 -1.088 -0.006) 1.088 27.363 ( 0.000 0.406 -2.171) 2.209 28.154 ( -0.000 0.972 -0.362) 1.037 28.353 ( 0.000 -4.326 -3.865) 5.801 ======================= Grid point 20 (14/65) ======================= q-point: (-0.62 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.314 ( -0.237 -4.126 -0.631) 4.181 1.359 ( -4.802 -3.419 -4.669) 7.520 1.437 ( 1.615 -5.264 -3.278) 6.408 1.511 ( -1.594 7.890 10.002) 12.839 1.581 ( 4.423 8.098 0.570) 9.245 1.981 ( 0.256 4.746 -3.525) 5.917 2.129 ( -2.455 -3.076 -5.318) 6.616 2.149 ( 0.757 -6.758 -8.452) 10.848 2.191 ( 0.082 -0.127 -3.229) 3.232 2.299 ( 0.762 0.404 2.603) 2.742 2.416 ( -4.733 -3.930 0.629) 6.184 2.435 ( 0.246 -1.029 2.426) 2.647 2.532 ( -4.684 2.925 -2.596) 6.103 2.558 ( -0.718 -1.662 -1.255) 2.203 2.634 ( -2.840 -0.993 1.463) 3.345 2.652 ( -0.608 1.479 1.162) 1.976 2.828 ( -1.168 -2.887 2.477) 3.979 2.924 ( 0.185 -2.701 12.602) 12.889 3.173 ( 2.078 6.598 4.032) 8.007 3.274 ( 3.300 5.990 -0.168) 6.841 3.321 ( -1.098 -2.223 -1.389) 2.842 3.349 ( 0.794 -0.292 -5.256) 5.324 3.480 ( 0.020 1.887 0.766) 2.037 3.590 ( -1.560 2.139 2.394) 3.569 3.599 ( 0.103 1.718 1.919) 2.578 3.766 ( -1.902 -0.747 1.187) 2.363 3.815 ( 6.098 5.436 -2.173) 8.453 4.138 ( -0.643 1.088 0.548) 1.377 4.204 ( 0.615 5.126 -0.010) 5.162 4.311 ( -3.234 -3.946 -0.978) 5.194 4.368 ( -1.663 -0.671 -0.141) 1.799 4.396 ( 3.931 0.384 -4.332) 5.862 4.441 ( 0.416 -5.289 5.962) 7.981 4.627 ( -2.859 4.137 -0.854) 5.101 4.711 ( 7.261 3.766 -0.185) 8.182 5.137 ( -4.746 -8.384 -1.975) 9.835 5.530 ( 2.606 -1.202 -4.026) 4.944 5.649 ( 0.353 3.689 -0.798) 3.791 5.985 ( 0.148 -5.256 1.183) 5.390 6.016 ( -0.304 -3.641 0.591) 3.701 7.009 ( 0.884 2.440 -0.103) 2.597 7.053 ( 1.488 3.190 0.411) 3.544 7.213 ( -2.995 -2.128 0.507) 3.709 7.239 ( -0.178 -2.095 0.797) 2.248 8.039 ( -0.078 1.331 0.329) 1.373 8.060 ( -0.442 0.356 0.653) 0.866 9.264 ( 0.478 -1.736 -0.810) 1.974 9.284 ( 0.366 -1.818 -0.583) 1.944 10.660 ( -0.397 -0.129 -6.047) 6.061 10.812 ( 0.120 1.172 4.147) 4.311 11.725 ( 0.542 -0.571 -2.549) 2.667 11.774 ( 0.675 0.939 -1.563) 1.944 11.833 ( -0.749 -1.923 -0.614) 2.153 11.868 ( 0.565 -1.237 0.956) 1.662 12.602 ( 0.001 0.305 -0.205) 0.367 12.621 ( -0.131 0.110 0.574) 0.598 14.181 ( 0.351 -0.079 -0.210) 0.417 14.213 ( -0.318 0.030 0.178) 0.366 14.217 ( 0.202 0.355 0.128) 0.428 14.229 ( -0.228 0.215 0.187) 0.365 24.403 ( -0.035 0.116 -0.222) 0.253 24.416 ( -0.080 -0.117 0.282) 0.315 26.471 ( 0.802 8.712 -0.022) 8.749 26.484 ( 0.265 9.332 -1.507) 9.457 27.024 ( 0.455 -3.027 -1.788) 3.545 27.111 ( 0.339 0.755 1.011) 1.307 27.275 ( -0.641 -0.543 -3.584) 3.681 27.299 ( -0.662 1.471 1.084) 1.943 27.426 ( -3.397 -4.439 7.202) 9.117 27.494 ( 0.297 -4.235 11.405) 12.170 28.178 ( 3.141 1.915 1.281) 3.895 28.285 ( -1.150 -3.426 -1.283) 3.835 ======================= Grid point 21 (15/65) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.097 ( -10.664 -1.689 -10.416) 15.002 1.241 ( -5.372 -7.747 -5.344) 10.836 1.428 ( 7.280 -3.050 -1.279) 7.996 1.632 ( 1.890 2.783 2.139) 3.987 1.728 ( -1.128 8.014 7.481) 11.021 1.935 ( -8.631 -1.669 -9.656) 13.058 1.954 ( -1.793 4.126 -2.266) 5.037 2.012 ( 4.258 -2.730 -5.540) 7.501 2.141 ( -0.052 -0.053 -3.576) 3.577 2.230 ( -4.632 -0.321 -6.185) 7.734 2.393 ( -2.967 -3.174 2.143) 4.844 2.408 ( -4.875 2.244 -2.155) 5.783 2.494 ( -0.800 -1.803 2.612) 3.273 2.553 ( -1.022 -1.478 0.112) 1.800 2.624 ( -2.891 -5.576 3.472) 7.176 2.730 ( 0.309 3.945 3.739) 5.444 2.891 ( 0.459 -1.308 6.058) 6.215 3.051 ( -1.934 -0.289 4.349) 4.768 3.210 ( 0.036 -1.135 -7.521) 7.606 3.245 ( -1.374 -0.297 0.314) 1.440 3.306 ( -0.980 1.799 0.475) 2.103 3.338 ( 2.419 4.660 -1.962) 5.605 3.483 ( -3.524 -1.038 0.337) 3.689 3.605 ( -1.105 0.362 2.132) 2.428 3.642 ( 2.670 1.030 1.243) 3.120 3.790 ( -0.537 4.118 1.202) 4.324 3.868 ( 5.572 -0.407 1.072) 5.689 4.121 ( -5.025 0.247 -0.045) 5.032 4.227 ( 0.280 -1.949 -2.763) 3.392 4.277 ( 1.883 4.691 1.579) 5.296 4.327 ( 0.516 -1.202 -2.999) 3.271 4.393 ( -0.012 0.480 0.949) 1.064 4.492 ( -0.852 -2.921 2.264) 3.793 4.646 ( 0.002 5.516 1.835) 5.814 4.812 ( 10.290 1.524 1.586) 10.522 5.016 ( -5.508 -7.133 -2.362) 9.317 5.509 ( 7.129 -0.910 -2.517) 7.615 5.675 ( 1.283 4.866 0.729) 5.085 5.978 ( -0.405 -3.277 0.564) 3.349 6.005 ( 0.056 -4.267 0.492) 4.295 7.029 ( 1.444 1.665 -0.007) 2.204 7.089 ( 1.415 2.414 0.629) 2.868 7.181 ( -3.419 -1.339 0.215) 3.678 7.232 ( -1.846 -1.916 0.560) 2.719 8.046 ( -0.602 0.841 0.150) 1.045 8.063 ( -1.185 0.005 0.352) 1.237 9.258 ( 1.645 -1.114 -0.110) 1.990 9.279 ( 1.415 -0.846 -0.168) 1.657 10.553 ( -0.601 -0.235 -5.649) 5.686 10.878 ( -0.152 1.070 2.871) 3.068 11.689 ( 1.405 -0.204 -2.244) 2.655 11.752 ( 0.998 0.579 -2.285) 2.559 11.817 ( -0.031 -1.113 0.161) 1.125 11.881 ( 0.814 -0.931 0.362) 1.288 12.600 ( -0.084 0.219 -0.124) 0.265 12.629 ( -0.325 0.053 0.505) 0.603 14.182 ( 0.693 -0.039 -0.148) 0.709 14.212 ( -0.365 -0.324 0.161) 0.514 14.220 ( -0.272 0.320 -0.030) 0.421 14.233 ( -0.290 0.366 0.339) 0.577 24.400 ( -0.052 0.093 -0.142) 0.177 24.420 ( -0.044 -0.074 0.223) 0.239 26.492 ( -1.317 6.037 -0.985) 6.257 26.533 ( 2.012 8.363 0.552) 8.620 26.958 ( -0.388 -3.667 -3.254) 4.918 27.125 ( -0.255 -0.027 0.567) 0.623 27.213 ( -1.362 -0.677 -2.228) 2.698 27.316 ( -6.325 -0.558 2.062) 6.676 27.479 ( -1.671 -1.836 4.577) 5.207 27.684 ( 2.064 -4.457 12.134) 13.091 28.255 ( -1.670 -2.060 0.744) 2.754 28.271 ( 6.112 2.398 3.213) 7.309 ======================= Grid point 22 (16/65) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.804 ( -13.953 -0.368 -10.489) 17.460 1.041 ( -12.500 -6.150 -4.609) 14.673 1.467 ( 7.485 -3.081 -0.153) 8.095 1.603 ( -18.499 0.840 -6.793) 19.724 1.687 ( 1.359 -3.008 -1.479) 3.617 1.872 ( -3.335 3.685 3.409) 6.027 1.920 ( -3.534 1.158 1.406) 3.976 1.999 ( 4.534 3.736 -2.879) 6.543 2.070 ( 1.287 2.176 -3.273) 4.136 2.132 ( -0.731 0.439 -2.781) 2.909 2.349 ( -0.758 -1.233 -1.341) 1.973 2.399 ( -3.913 -0.210 2.322) 4.555 2.499 ( -1.924 -1.892 -2.229) 3.500 2.552 ( 1.056 -0.734 3.116) 3.371 2.677 ( -2.523 -4.214 7.971) 9.362 2.777 ( -0.481 2.113 -0.159) 2.173 2.970 ( -2.069 0.740 -2.020) 2.985 3.050 ( -0.825 -1.236 1.084) 1.839 3.117 ( 0.053 1.884 -0.855) 2.070 3.208 ( -4.121 -3.541 -0.149) 5.435 3.280 ( -2.413 0.457 -1.882) 3.094 3.289 ( -0.902 1.397 -5.504) 5.750 3.441 ( -6.954 -0.978 0.539) 7.043 3.657 ( 1.312 0.772 2.276) 2.738 3.689 ( 2.830 1.215 0.664) 3.151 3.842 ( 4.676 3.752 0.936) 6.067 3.921 ( 0.889 -3.296 2.828) 4.433 4.056 ( -6.284 -0.682 -2.163) 6.681 4.168 ( 0.752 0.466 -3.271) 3.388 4.274 ( -1.136 -2.123 -1.590) 2.885 4.354 ( 1.453 2.792 1.917) 3.685 4.408 ( -2.805 0.837 1.206) 3.166 4.494 ( -0.768 -0.617 0.365) 1.051 4.718 ( 1.670 4.189 2.123) 4.984 4.896 ( -0.229 -4.332 -1.081) 4.470 4.960 ( 9.621 0.668 1.117) 9.708 5.551 ( 10.608 -0.780 -0.930) 10.677 5.737 ( 3.086 4.240 1.524) 5.461 5.969 ( -0.782 -1.092 0.229) 1.363 5.993 ( 0.223 -3.439 0.196) 3.452 7.041 ( 1.114 -0.276 -0.219) 1.169 7.116 ( 0.347 0.839 0.710) 1.153 7.157 ( -2.559 0.392 -0.041) 2.589 7.213 ( -2.719 -0.927 0.382) 2.898 8.042 ( -1.222 0.296 0.001) 1.257 8.053 ( -1.866 -0.139 0.085) 1.874 9.278 ( 3.009 -0.334 0.483) 3.066 9.292 ( 2.238 -0.193 0.090) 2.248 10.464 ( -0.809 -0.199 -3.737) 3.829 10.914 ( -0.732 0.503 1.318) 1.590 11.673 ( 2.166 0.083 -1.291) 2.523 11.726 ( 0.722 -0.042 -1.469) 1.637 11.827 ( 1.629 0.111 0.435) 1.689 11.885 ( 0.786 -0.640 -0.108) 1.019 12.598 ( -0.193 0.094 -0.066) 0.225 12.633 ( -0.493 0.005 0.310) 0.582 14.187 ( 0.952 0.005 -0.070) 0.955 14.210 ( -0.433 -0.220 0.103) 0.497 14.217 ( -0.576 0.126 -0.032) 0.591 14.236 ( -0.508 0.193 0.196) 0.578 24.398 ( -0.060 0.050 -0.076) 0.109 24.423 ( 0.031 -0.006 0.147) 0.150 26.485 ( -2.283 2.797 -0.418) 3.635 26.600 ( 2.910 5.687 0.729) 6.430 26.885 ( -1.770 -2.884 -2.279) 4.080 27.132 ( -0.391 -0.605 0.915) 1.165 27.172 ( -1.669 -0.356 -0.852) 1.908 27.254 ( -9.305 -1.940 0.180) 9.507 27.541 ( 0.826 0.452 2.687) 2.847 27.897 ( 4.874 -2.387 11.038) 12.300 28.245 ( -2.569 -1.013 0.981) 2.930 28.399 ( 7.893 1.831 3.022) 8.648 ======================= Grid point 23 (17/65) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.561 ( -16.864 -0.000 0.000) 16.864 0.849 ( -18.594 -0.000 0.000) 18.594 1.284 ( -33.303 -0.000 0.000) 33.303 1.542 ( 7.496 0.000 -0.000) 7.496 1.728 ( 11.050 0.000 -0.000) 11.050 1.812 ( -8.894 -0.000 0.000) 8.894 1.937 ( -6.665 -0.000 0.000) 6.665 2.028 ( 7.553 0.000 -0.000) 7.553 2.094 ( 2.981 0.000 -0.000) 2.981 2.101 ( 2.017 0.000 -0.000) 2.017 2.341 ( 1.266 0.000 -0.000) 1.266 2.398 ( -4.181 -0.000 0.000) 4.181 2.439 ( -1.464 -0.000 0.000) 1.464 2.609 ( 2.921 0.000 -0.000) 2.921 2.736 ( -3.210 -0.000 0.000) 3.210 2.804 ( -1.009 -0.000 0.000) 1.009 2.841 ( 0.487 0.000 -0.000) 0.487 3.092 ( -3.472 -0.000 0.000) 3.472 3.108 ( -1.687 -0.000 0.000) 1.687 3.164 ( -4.242 -0.000 0.000) 4.242 3.202 ( -4.533 -0.000 0.000) 4.533 3.257 ( 2.453 0.000 -0.000) 2.453 3.368 ( -11.049 -0.000 0.000) 11.049 3.689 ( 1.503 0.000 -0.000) 1.503 3.716 ( 1.640 0.000 -0.000) 1.640 3.928 ( 6.665 0.000 -0.000) 6.665 3.940 ( -6.773 -0.000 0.000) 6.773 3.961 ( 0.455 0.000 -0.000) 0.455 4.136 ( -0.399 -0.000 0.000) 0.399 4.246 ( -1.016 -0.000 0.000) 1.016 4.378 ( -0.725 -0.000 0.000) 0.725 4.388 ( -4.541 -0.000 0.000) 4.541 4.492 ( -0.199 -0.000 0.000) 0.199 4.763 ( 1.856 0.000 -0.000) 1.856 4.861 ( -1.634 -0.000 0.000) 1.634 5.080 ( 12.463 0.000 -0.000) 12.463 5.635 ( 11.051 0.000 -0.000) 11.051 5.800 ( 4.834 0.000 -0.000) 4.834 5.961 ( -0.907 -0.000 0.000) 0.907 5.987 ( 0.343 0.000 -0.000) 0.343 7.045 ( 1.032 0.000 -0.000) 1.032 7.131 ( 0.615 0.000 -0.000) 0.615 7.132 ( -2.917 -0.000 0.000) 2.917 7.192 ( -2.842 -0.000 0.000) 2.842 8.030 ( -1.558 -0.000 0.000) 1.558 8.036 ( -2.157 -0.000 0.000) 2.157 9.311 ( 3.158 0.000 -0.000) 3.158 9.314 ( 2.841 0.000 -0.000) 2.841 10.420 ( -1.214 -0.000 0.000) 1.214 10.918 ( -0.995 -0.000 0.000) 0.995 11.682 ( 2.485 0.000 -0.000) 2.485 11.718 ( 0.701 0.000 -0.000) 0.701 11.851 ( 2.300 0.000 -0.000) 2.300 11.887 ( 0.660 0.000 -0.000) 0.660 12.596 ( -0.245 -0.000 0.000) 0.245 12.631 ( -0.559 -0.000 0.000) 0.559 14.195 ( 1.048 0.000 -0.000) 1.048 14.206 ( -0.467 -0.000 0.000) 0.467 14.211 ( -0.661 -0.000 0.000) 0.661 14.233 ( -0.658 -0.000 0.000) 0.658 24.397 ( -0.056 -0.000 0.000) 0.056 24.424 ( 0.013 0.000 -0.000) 0.013 26.470 ( -2.191 -0.000 0.000) 2.191 26.650 ( 3.320 0.000 -0.000) 3.320 26.831 ( -3.914 -0.000 0.000) 3.914 27.140 ( -0.420 -0.000 0.000) 0.420 27.151 ( -1.686 -0.000 0.000) 1.686 27.185 ( -5.433 -0.000 0.000) 5.433 27.572 ( 0.708 0.000 -0.000) 0.708 28.065 ( 7.210 0.000 -0.000) 7.210 28.231 ( -2.720 -0.000 0.000) 2.720 28.502 ( 8.608 0.000 -0.000) 8.608 ======================= Grid point 28 (18/65) ======================= q-point: ( 0.38 -0.62 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.219 ( 0.000 -4.962 -7.625) 9.098 1.286 ( 0.000 -4.344 -5.604) 7.090 1.329 ( 0.000 -1.729 -3.144) 3.588 1.633 ( -0.000 4.128 3.374) 5.331 1.733 ( -0.000 7.828 8.224) 11.354 1.928 ( -0.000 1.112 -5.436) 5.549 1.967 ( 0.000 -0.369 -5.625) 5.637 2.065 ( 0.000 -0.626 -4.099) 4.146 2.119 ( 0.000 -1.305 -3.904) 4.116 2.262 ( 0.000 -2.020 -5.154) 5.536 2.409 ( 0.000 -4.220 -0.834) 4.301 2.467 ( -0.000 3.636 0.831) 3.730 2.531 ( 0.000 -1.277 0.106) 1.282 2.554 ( 0.000 -1.245 -0.068) 1.247 2.650 ( 0.000 -7.287 2.620) 7.744 2.746 ( -0.000 2.348 6.788) 7.183 2.877 ( 0.000 -0.777 3.668) 3.750 3.065 ( 0.000 -1.529 5.789) 5.987 3.215 ( 0.000 0.623 -9.258) 9.279 3.262 ( -0.000 2.943 2.318) 3.747 3.279 ( -0.000 6.916 -1.282) 7.034 3.335 ( -0.000 -0.030 2.011) 2.011 3.518 ( -0.000 1.487 2.458) 2.873 3.586 ( 0.000 -2.308 -1.158) 2.582 3.647 ( -0.000 0.977 1.074) 1.453 3.764 ( -0.000 2.670 -3.001) 4.017 3.845 ( -0.000 2.356 6.170) 6.605 4.164 ( -0.000 1.180 1.323) 1.772 4.214 ( -0.000 1.124 -3.350) 3.534 4.275 ( -0.000 5.548 -2.222) 5.977 4.310 ( 0.000 -3.827 -0.073) 3.827 4.399 ( -0.000 0.288 1.600) 1.625 4.505 ( 0.000 -3.109 3.074) 4.372 4.678 ( -0.000 1.880 1.440) 2.368 4.682 ( -0.000 3.182 0.742) 3.267 5.066 ( 0.000 -8.430 -3.571) 9.155 5.444 ( 0.000 -1.278 -3.568) 3.790 5.664 ( -0.000 5.204 0.249) 5.210 5.980 ( 0.000 -4.833 1.148) 4.968 6.005 ( 0.000 -3.987 0.270) 3.996 7.017 ( -0.000 2.308 0.042) 2.308 7.074 ( -0.000 3.306 0.804) 3.403 7.221 ( 0.000 -2.854 0.120) 2.856 7.243 ( 0.000 -1.332 0.754) 1.531 8.051 ( -0.000 1.125 0.264) 1.155 8.073 ( -0.000 0.091 0.477) 0.485 9.243 ( 0.000 -1.565 -0.378) 1.610 9.266 ( 0.000 -1.138 -0.401) 1.206 10.559 ( 0.000 -0.226 -5.636) 5.641 10.880 ( -0.000 1.296 3.050) 3.314 11.676 ( 0.000 -0.509 -2.360) 2.414 11.742 ( -0.000 0.970 -2.129) 2.339 11.818 ( 0.000 -1.852 -0.407) 1.896 11.873 ( 0.000 -0.951 0.477) 1.064 12.601 ( -0.000 0.270 -0.098) 0.287 12.632 ( -0.000 0.099 0.528) 0.537 14.176 ( 0.000 -0.115 -0.149) 0.188 14.215 ( 0.000 -0.343 0.112) 0.360 14.222 ( -0.000 0.558 0.086) 0.565 14.236 ( -0.000 0.360 0.342) 0.497 24.401 ( -0.000 0.094 -0.134) 0.163 24.420 ( 0.000 -0.146 0.179) 0.231 26.507 ( -0.000 8.542 -0.192) 8.544 26.510 ( -0.000 8.261 -0.632) 8.285 26.961 ( 0.000 -4.521 -2.775) 5.304 27.126 ( -0.000 0.457 0.488) 0.668 27.225 ( 0.000 -0.451 -2.284) 2.329 27.364 ( -0.000 5.311 3.711) 6.479 27.541 ( 0.000 -7.789 6.334) 10.039 27.623 ( 0.000 -5.325 7.457) 9.163 28.216 ( -0.000 2.751 3.603) 4.533 28.272 ( 0.000 -2.287 0.700) 2.392 ======================= Grid point 30 (19/65) ======================= q-point: (-0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.019 ( -10.400 -1.741 -7.316) 12.834 1.171 ( -3.396 -3.852 -3.629) 6.288 1.311 ( 8.106 -1.052 -2.466) 8.538 1.670 ( -3.471 0.316 0.432) 3.512 1.794 ( 6.938 -1.242 -2.092) 7.352 1.907 ( -8.140 2.331 -3.381) 9.118 1.955 ( 0.742 6.642 5.303) 8.532 1.982 ( -3.828 0.111 -0.084) 3.831 2.071 ( 1.458 -0.697 -3.297) 3.671 2.153 ( -1.391 -0.806 -4.611) 4.883 2.362 ( -0.445 -2.541 -2.332) 3.477 2.475 ( -4.003 1.681 0.551) 4.376 2.522 ( -0.764 -1.072 0.007) 1.317 2.539 ( 0.318 -2.365 -0.087) 2.388 2.702 ( -0.644 -6.244 7.913) 10.100 2.841 ( -5.706 2.000 4.109) 7.311 2.964 ( 4.349 0.276 4.290) 6.116 3.040 ( 0.194 1.457 -10.694) 10.795 3.129 ( -0.757 0.981 2.830) 3.089 3.255 ( -2.589 -0.813 -1.629) 3.165 3.288 ( 0.305 2.802 -2.931) 4.066 3.343 ( -2.532 0.270 0.600) 2.616 3.525 ( -4.085 -0.902 0.520) 4.215 3.604 ( 4.508 0.449 1.130) 4.669 3.668 ( 0.296 0.589 1.257) 1.419 3.736 ( 4.361 1.448 -3.052) 5.516 3.954 ( -1.979 -0.087 5.961) 6.281 4.120 ( -1.225 -0.137 -4.995) 5.145 4.187 ( -2.039 0.960 1.185) 2.546 4.287 ( -0.299 -2.684 -0.769) 2.808 4.331 ( 0.742 5.301 2.532) 5.921 4.426 ( -0.103 0.468 1.299) 1.385 4.520 ( -1.472 0.026 0.570) 1.579 4.702 ( -0.040 4.104 1.790) 4.478 4.757 ( 7.899 -0.900 1.008) 8.013 4.955 ( -1.356 -7.011 -3.489) 7.947 5.411 ( 4.971 -0.771 -1.904) 5.379 5.702 ( 1.095 4.076 0.785) 4.292 5.977 ( -0.176 -2.493 0.581) 2.566 5.991 ( 0.008 -3.045 0.131) 3.048 7.028 ( 0.423 1.137 -0.042) 1.214 7.103 ( 0.598 2.004 0.567) 2.167 7.202 ( -1.932 -1.448 0.138) 2.418 7.245 ( -0.886 -0.921 0.446) 1.353 8.057 ( -0.474 0.577 0.120) 0.757 8.076 ( -0.753 -0.068 0.206) 0.784 9.240 ( 1.288 -0.804 0.048) 1.519 9.262 ( 1.054 -0.427 -0.118) 1.144 10.476 ( -0.445 -0.191 -3.487) 3.520 10.924 ( -0.330 0.784 1.573) 1.788 11.645 ( 0.944 -0.218 -1.400) 1.703 11.716 ( 0.352 0.440 -1.394) 1.504 11.808 ( 0.630 -0.866 -0.179) 1.086 11.875 ( 0.334 -0.543 0.102) 0.645 12.600 ( -0.080 0.148 -0.038) 0.173 12.639 ( -0.202 0.052 0.325) 0.386 14.175 ( 0.394 -0.066 -0.075) 0.407 14.215 ( -0.181 -0.178 0.078) 0.266 14.224 ( -0.216 0.200 0.011) 0.295 14.242 ( -0.207 0.286 0.264) 0.441 24.399 ( -0.049 0.052 -0.062) 0.094 24.422 ( 0.049 -0.085 0.091) 0.134 26.520 ( -2.005 4.459 -0.392) 4.904 26.556 ( 2.346 5.648 0.120) 6.117 26.899 ( -0.247 -3.366 -1.841) 3.844 27.133 ( 0.084 0.093 0.201) 0.237 27.193 ( -0.683 -0.280 -0.964) 1.214 27.427 ( -8.338 3.824 2.548) 9.520 27.548 ( -3.221 -4.687 2.521) 6.221 27.752 ( 10.779 -4.010 4.786) 12.457 28.277 ( -1.096 -1.060 1.083) 1.870 28.309 ( 2.680 2.012 3.792) 5.061 ======================= Grid point 31 (20/65) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.832 ( -15.172 -0.000 0.000) 15.172 1.077 ( -8.682 -0.000 0.000) 8.682 1.368 ( 10.762 0.000 -0.000) 10.762 1.648 ( -0.037 -0.000 0.000) 0.037 1.742 ( -20.545 -0.000 0.000) 20.545 1.858 ( 9.887 0.000 -0.000) 9.887 1.969 ( -6.236 -0.000 0.000) 6.236 2.016 ( -1.120 -0.000 0.000) 1.120 2.048 ( 1.091 0.000 -0.000) 1.091 2.097 ( -0.840 -0.000 0.000) 0.840 2.327 ( 0.256 0.000 -0.000) 0.256 2.469 ( -2.390 -0.000 0.000) 2.390 2.474 ( -4.089 -0.000 0.000) 4.089 2.561 ( 2.697 0.000 -0.000) 2.697 2.819 ( -6.842 -0.000 0.000) 6.842 2.830 ( 0.560 0.000 -0.000) 0.560 2.847 ( -2.945 -0.000 0.000) 2.945 3.089 ( 5.741 0.000 -0.000) 5.741 3.162 ( -3.963 -0.000 0.000) 3.963 3.189 ( 0.752 0.000 -0.000) 0.752 3.232 ( -4.219 -0.000 0.000) 4.219 3.317 ( -5.521 -0.000 0.000) 5.521 3.492 ( -4.666 -0.000 0.000) 4.666 3.647 ( 3.150 0.000 -0.000) 3.150 3.692 ( 1.400 0.000 -0.000) 1.400 3.769 ( 9.016 0.000 -0.000) 9.016 4.016 ( -4.593 -0.000 0.000) 4.593 4.020 ( -1.973 -0.000 0.000) 1.973 4.176 ( -3.961 -0.000 0.000) 3.961 4.263 ( -0.926 -0.000 0.000) 0.926 4.375 ( 0.564 0.000 -0.000) 0.564 4.438 ( -0.809 -0.000 0.000) 0.809 4.509 ( -2.008 -0.000 0.000) 2.008 4.742 ( 0.612 0.000 -0.000) 0.612 4.836 ( 9.133 0.000 -0.000) 9.133 4.905 ( 2.758 0.000 -0.000) 2.758 5.454 ( 9.235 0.000 -0.000) 9.235 5.737 ( 2.617 0.000 -0.000) 2.617 5.973 ( -0.438 -0.000 0.000) 0.438 5.984 ( 0.063 0.000 -0.000) 0.063 7.033 ( 0.463 0.000 -0.000) 0.463 7.118 ( 0.735 0.000 -0.000) 0.735 7.181 ( -2.652 -0.000 0.000) 2.652 7.234 ( -1.954 -0.000 0.000) 1.954 8.053 ( -1.004 -0.000 0.000) 1.004 8.068 ( -1.481 -0.000 0.000) 1.481 9.256 ( 2.678 0.000 -0.000) 2.678 9.274 ( 2.008 0.000 -0.000) 2.008 10.438 ( -0.916 -0.000 0.000) 0.916 10.934 ( -0.778 -0.000 0.000) 0.778 11.644 ( 1.805 0.000 -0.000) 1.805 11.708 ( 0.490 0.000 -0.000) 0.490 11.815 ( 1.724 0.000 -0.000) 1.724 11.878 ( 0.448 0.000 -0.000) 0.448 12.599 ( -0.172 -0.000 0.000) 0.172 12.639 ( -0.388 -0.000 0.000) 0.388 14.179 ( 0.743 0.000 -0.000) 0.743 14.213 ( -0.328 -0.000 0.000) 0.328 14.221 ( -0.449 -0.000 0.000) 0.449 14.243 ( -0.437 -0.000 0.000) 0.437 24.399 ( -0.077 -0.000 0.000) 0.077 24.423 ( 0.106 0.000 -0.000) 0.106 26.508 ( -2.367 -0.000 0.000) 2.367 26.596 ( 3.039 0.000 -0.000) 3.039 26.870 ( -0.920 -0.000 0.000) 0.920 27.137 ( 0.325 0.000 -0.000) 0.325 27.176 ( -1.219 -0.000 0.000) 1.219 27.347 ( -13.109 -0.000 0.000) 13.109 27.560 ( 0.603 0.000 -0.000) 0.603 27.895 ( 13.021 0.000 -0.000) 13.021 28.272 ( -2.002 -0.000 0.000) 2.002 28.383 ( 5.062 0.000 -0.000) 5.062 ======================= Grid point 39 (21/65) ======================= q-point: (-0.50 0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.002 ( -0.000 -0.000 0.000) 0.000 1.142 ( 0.000 0.000 -0.000) 0.000 1.245 ( 0.000 0.000 -0.000) 0.000 1.703 ( -0.000 -0.000 0.000) 0.000 1.717 ( 0.000 0.000 -0.000) 0.000 1.929 ( -0.000 -0.000 0.000) 0.000 1.996 ( 0.000 0.000 -0.000) 0.000 2.019 ( 0.000 0.000 -0.000) 0.000 2.051 ( 0.000 0.000 -0.000) 0.000 2.111 ( 0.000 0.000 -0.000) 0.000 2.327 ( 0.000 0.000 -0.000) 0.000 2.500 ( 0.000 0.000 -0.000) 0.000 2.511 ( 0.000 0.000 -0.000) 0.000 2.534 ( 0.000 0.000 -0.000) 0.000 2.825 ( 0.000 0.000 -0.000) 0.000 2.875 ( 0.000 0.000 -0.000) 0.000 2.948 ( -0.000 -0.000 0.000) 0.000 2.958 ( 0.000 0.000 -0.000) 0.000 3.191 ( 0.000 0.000 -0.000) 0.000 3.195 ( -0.000 -0.000 0.000) 0.000 3.282 ( 0.000 0.000 -0.000) 0.000 3.373 ( 0.000 0.000 -0.000) 0.000 3.532 ( 0.000 0.000 -0.000) 0.000 3.612 ( 0.000 0.000 -0.000) 0.000 3.676 ( 0.000 0.000 -0.000) 0.000 3.681 ( 0.000 0.000 -0.000) 0.000 4.029 ( 0.000 0.000 -0.000) 0.000 4.070 ( 0.000 0.000 -0.000) 0.000 4.219 ( 0.000 0.000 -0.000) 0.000 4.271 ( 0.000 0.000 -0.000) 0.000 4.369 ( 0.000 0.000 -0.000) 0.000 4.438 ( 0.000 0.000 -0.000) 0.000 4.532 ( 0.000 0.000 -0.000) 0.000 4.724 ( 0.000 0.000 -0.000) 0.000 4.739 ( 0.000 0.000 -0.000) 0.000 4.897 ( 0.000 0.000 -0.000) 0.000 5.370 ( 0.000 0.000 -0.000) 0.000 5.715 ( 0.000 0.000 -0.000) 0.000 5.976 ( 0.000 0.000 -0.000) 0.000 5.984 ( 0.000 0.000 -0.000) 0.000 7.029 ( 0.000 0.000 -0.000) 0.000 7.111 ( 0.000 0.000 -0.000) 0.000 7.206 ( -0.000 -0.000 0.000) 0.000 7.251 ( 0.000 0.000 -0.000) 0.000 8.061 ( 0.000 0.000 -0.000) 0.000 8.081 ( 0.000 0.000 -0.000) 0.000 9.233 ( 0.000 0.000 -0.000) 0.000 9.256 ( 0.000 0.000 -0.000) 0.000 10.446 ( 0.000 0.000 -0.000) 0.000 10.941 ( 0.000 0.000 -0.000) 0.000 11.628 ( 0.000 0.000 -0.000) 0.000 11.704 ( 0.000 0.000 -0.000) 0.000 11.800 ( 0.000 0.000 -0.000) 0.000 11.874 ( 0.000 0.000 -0.000) 0.000 12.601 ( 0.000 0.000 -0.000) 0.000 12.643 ( 0.000 0.000 -0.000) 0.000 14.173 ( 0.000 0.000 -0.000) 0.000 14.216 ( 0.000 0.000 -0.000) 0.000 14.225 ( 0.000 0.000 -0.000) 0.000 14.246 ( 0.000 0.000 -0.000) 0.000 24.399 ( 0.000 0.000 -0.000) 0.000 24.422 ( 0.000 0.000 -0.000) 0.000 26.546 ( 0.000 0.000 -0.000) 0.000 26.553 ( 0.000 0.000 -0.000) 0.000 26.875 ( 0.000 0.000 -0.000) 0.000 27.134 ( 0.000 0.000 -0.000) 0.000 27.187 ( 0.000 0.000 -0.000) 0.000 27.536 ( 0.000 0.000 -0.000) 0.000 27.555 ( 0.000 0.000 -0.000) 0.000 27.707 ( 0.000 0.000 -0.000) 0.000 28.290 ( 0.000 0.000 -0.000) 0.000 28.341 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 78 (22/65) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.887 ( -0.000 -0.000 16.237) 16.237 0.887 ( -0.000 -0.000 16.237) 16.237 1.495 ( -0.000 -0.000 2.106) 2.106 1.678 ( 0.000 -0.000 -3.756) 3.756 1.678 ( -0.000 0.000 -3.756) 3.756 1.734 ( -0.000 -0.000 24.268) 24.268 2.032 ( 0.000 0.000 -1.912) 1.912 2.234 ( -0.000 -0.000 0.830) 0.830 2.234 ( -0.000 -0.000 0.830) 0.830 2.392 ( 0.000 -0.000 0.881) 0.881 2.392 ( -0.000 -0.000 0.881) 0.881 2.508 ( 0.000 0.000 -0.876) 0.876 2.508 ( 0.000 0.000 -0.876) 0.876 2.572 ( -0.000 -0.000 6.433) 6.433 2.623 ( -0.000 -0.000 6.018) 6.018 2.772 ( 0.000 0.000 -7.798) 7.798 2.772 ( -0.000 0.000 -7.798) 7.798 2.918 ( -0.000 -0.000 4.371) 4.371 2.918 ( -0.000 -0.000 4.371) 4.371 2.942 ( 0.000 0.000 -2.962) 2.962 3.392 ( -0.000 -0.000 6.813) 6.813 3.392 ( -0.000 -0.000 6.813) 6.813 3.404 ( -0.000 -0.000 2.853) 2.853 3.538 ( 0.000 0.000 -4.863) 4.863 3.637 ( 0.000 -0.000 -4.730) 4.730 3.637 ( 0.000 0.000 -4.730) 4.730 3.856 ( 0.000 0.000 -1.377) 1.377 4.148 ( 0.000 0.000 -1.778) 1.778 4.148 ( 0.000 0.000 -1.778) 1.778 4.270 ( -0.000 -0.000 5.737) 5.737 4.391 ( -0.000 -0.000 0.694) 0.694 4.454 ( 0.000 -0.000 -1.385) 1.385 4.454 ( -0.000 0.000 -1.385) 1.385 4.698 ( 0.000 0.000 -3.820) 3.820 4.698 ( 0.000 0.000 -3.820) 3.820 5.349 ( 0.000 0.000 -0.719) 0.719 5.690 ( 0.000 0.000 -3.734) 3.734 5.690 ( 0.000 0.000 -3.734) 3.734 6.016 ( -0.000 -0.000 1.596) 1.596 6.016 ( -0.000 -0.000 1.596) 1.596 7.005 ( 0.000 -0.000 -1.178) 1.178 7.005 ( 0.000 0.000 -1.178) 1.178 7.220 ( -0.000 -0.000 1.760) 1.760 7.220 ( -0.000 -0.000 1.760) 1.760 8.002 ( -0.000 -0.000 0.459) 0.459 8.023 ( -0.000 -0.000 0.960) 0.960 9.326 ( 0.000 0.000 -1.147) 1.147 9.356 ( 0.000 0.000 -1.183) 1.183 10.650 ( -0.000 -0.000 4.248) 4.248 10.829 ( 0.000 0.000 -3.304) 3.304 11.781 ( -0.000 -0.000 0.615) 0.615 11.781 ( -0.000 -0.000 0.615) 0.615 11.875 ( 0.000 0.000 -0.633) 0.633 11.875 ( -0.000 0.000 -0.633) 0.633 12.602 ( -0.000 -0.000 0.441) 0.441 12.607 ( 0.000 0.000 -0.350) 0.350 14.191 ( 0.000 -0.000 -0.085) 0.085 14.191 ( -0.000 0.000 -0.085) 0.085 14.222 ( 0.000 -0.000 0.088) 0.088 14.222 ( 0.000 -0.000 0.088) 0.088 24.407 ( -0.000 -0.000 0.346) 0.346 24.412 ( 0.000 0.000 -0.328) 0.328 26.366 ( 0.000 0.000 -1.045) 1.045 26.366 ( 0.000 0.000 -1.045) 1.045 26.968 ( -0.000 -0.000 5.996) 5.996 26.968 ( -0.000 -0.000 5.996) 5.996 27.211 ( -0.000 -0.000 5.709) 5.709 27.211 ( -0.000 -0.000 5.709) 5.709 27.424 ( 0.000 0.000 -4.981) 4.981 27.424 ( 0.000 0.000 -4.981) 4.981 28.154 ( 0.000 0.000 -0.754) 0.754 28.488 ( 0.000 0.000 -5.836) 5.836 ======================= Grid point 79 (23/65) ======================= q-point: ( 0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.166 ( 2.803 1.618 14.368) 14.728 1.177 ( 4.435 2.561 13.596) 14.529 1.505 ( 1.625 0.938 -1.331) 2.301 1.549 ( -6.442 -3.719 -5.628) 9.328 1.620 ( 0.784 0.453 -5.146) 5.225 1.986 ( 0.754 0.435 -3.622) 3.725 2.107 ( 2.539 1.466 15.337) 15.614 2.225 ( -0.377 -0.218 -2.528) 2.565 2.227 ( -0.673 -0.389 -0.723) 1.062 2.407 ( -2.623 -1.515 -1.677) 3.462 2.407 ( -1.187 -0.685 2.964) 3.266 2.469 ( -0.756 -0.436 -1.637) 1.855 2.495 ( -3.873 -2.236 0.210) 4.477 2.626 ( 0.171 0.099 -4.274) 4.279 2.633 ( -8.841 -5.104 4.002) 10.965 2.669 ( 1.485 0.857 -7.182) 7.384 2.729 ( -2.011 -1.161 13.581) 13.778 2.882 ( -2.581 -1.490 -1.960) 3.567 3.031 ( 5.071 2.928 3.349) 6.745 3.073 ( 13.134 7.583 2.999) 15.459 3.444 ( -1.839 -1.062 2.505) 3.284 3.452 ( -1.204 -0.695 -4.565) 4.772 3.465 ( 1.302 0.752 3.481) 3.791 3.467 ( -3.500 -2.021 -4.807) 6.280 3.522 ( -0.607 -0.350 4.620) 4.673 3.689 ( 9.545 5.511 -0.763) 11.048 3.820 ( -1.487 -0.859 -1.767) 2.464 4.132 ( 1.627 0.940 -0.348) 1.911 4.135 ( 0.748 0.432 -1.058) 1.365 4.361 ( -0.734 -0.424 3.179) 3.290 4.399 ( -2.028 -1.171 -1.939) 3.040 4.402 ( -4.038 -2.331 4.724) 6.637 4.451 ( 3.354 1.936 -2.666) 4.702 4.628 ( -0.148 -0.086 -4.145) 4.149 4.661 ( 4.267 2.464 -2.460) 5.507 5.294 ( -5.997 -3.462 -1.441) 7.073 5.617 ( -0.345 -0.199 -4.008) 4.028 5.640 ( 1.439 0.831 -3.293) 3.689 6.033 ( -0.954 -0.551 1.355) 1.746 6.034 ( -1.149 -0.663 0.910) 1.609 6.987 ( 0.454 0.262 -0.605) 0.800 7.006 ( 2.160 1.247 -0.445) 2.533 7.232 ( -2.154 -1.244 1.252) 2.785 7.249 ( -0.399 -0.231 1.363) 1.439 8.014 ( 0.517 0.298 0.521) 0.792 8.041 ( 0.053 0.030 1.032) 1.034 9.302 ( -0.376 -0.217 -1.247) 1.321 9.327 ( -0.875 -0.505 -1.363) 1.697 10.725 ( 0.150 0.087 4.505) 4.508 10.758 ( -0.199 -0.115 -4.936) 4.942 11.772 ( -0.232 -0.134 -1.647) 1.669 11.780 ( 0.342 0.198 -0.652) 0.763 11.867 ( -0.465 -0.268 -0.673) 0.861 11.868 ( -0.319 -0.184 0.615) 0.717 12.602 ( 0.098 0.056 -0.284) 0.306 12.610 ( -0.006 -0.003 0.557) 0.557 14.187 ( -0.097 -0.056 -0.112) 0.158 14.197 ( 0.576 0.332 0.098) 0.672 14.223 ( -0.054 -0.031 0.037) 0.072 14.223 ( -0.180 -0.104 0.139) 0.251 24.407 ( 0.002 0.001 -0.285) 0.285 24.413 ( -0.105 -0.061 0.365) 0.385 26.363 ( 2.145 1.238 -0.218) 2.486 26.385 ( 4.726 2.729 -1.135) 5.574 27.038 ( -0.159 -0.092 3.028) 3.034 27.060 ( 1.569 0.906 2.762) 3.304 27.329 ( -1.392 -0.804 -2.537) 3.004 27.339 ( -1.242 -0.717 7.304) 7.444 27.343 ( -0.594 -0.343 6.725) 6.760 27.351 ( -0.214 -0.124 -0.736) 0.776 28.146 ( 1.413 0.816 -0.788) 1.812 28.386 ( -1.886 -1.089 -4.467) 4.969 ======================= Grid point 80 (24/65) ======================= q-point: (-0.62 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.337 ( -9.012 -5.203 -7.096) 12.595 1.416 ( 2.997 1.731 9.383) 10.001 1.437 ( 3.601 2.079 9.029) 9.940 1.463 ( -3.143 -1.815 -2.670) 4.505 1.554 ( 3.779 2.182 -3.596) 5.654 1.932 ( 2.455 1.417 -4.600) 5.403 2.126 ( -2.948 -1.702 -6.889) 7.684 2.187 ( -0.614 -0.355 -4.151) 4.211 2.253 ( -2.584 -1.492 -6.491) 7.144 2.308 ( 1.195 0.690 5.584) 5.751 2.375 ( -8.552 -4.937 -6.395) 11.764 2.439 ( -1.573 -0.908 0.647) 1.928 2.486 ( -0.774 -0.447 1.631) 1.859 2.591 ( -3.343 -1.930 1.454) 4.126 2.616 ( 2.847 1.644 0.415) 3.313 2.630 ( -4.662 -2.691 3.509) 6.426 2.845 ( -2.749 -1.587 2.135) 3.825 2.955 ( -3.064 -1.769 12.942) 13.417 3.143 ( 5.232 3.020 4.125) 7.315 3.236 ( 9.537 5.506 0.256) 11.015 3.341 ( -5.368 -3.099 -1.941) 6.495 3.363 ( 1.460 0.843 -6.976) 7.176 3.464 ( -0.764 -0.441 1.829) 2.030 3.538 ( 0.484 0.280 3.364) 3.410 3.599 ( 1.620 0.935 2.837) 3.398 3.765 ( -2.955 -1.706 -0.685) 3.481 3.797 ( 10.035 5.794 -0.573) 11.601 4.124 ( -0.846 -0.489 -0.454) 1.078 4.168 ( 3.701 2.137 1.065) 4.404 4.334 ( -3.771 -2.177 -1.293) 4.543 4.351 ( -1.546 -0.892 -1.217) 2.160 4.417 ( 2.427 1.401 -2.644) 3.853 4.500 ( -1.533 -0.885 6.170) 6.419 4.560 ( 0.437 0.252 -3.885) 3.917 4.721 ( 7.514 4.338 1.527) 8.810 5.180 ( -8.835 -5.101 -1.928) 10.382 5.562 ( 2.058 1.188 -3.002) 3.829 5.613 ( 2.401 1.386 -2.274) 3.585 6.024 ( -2.138 -1.235 0.186) 2.476 6.041 ( -1.067 -0.616 0.874) 1.511 6.995 ( 1.747 1.009 0.107) 2.020 7.035 ( 3.166 1.828 0.214) 3.662 7.214 ( -3.717 -2.146 0.588) 4.332 7.256 ( -1.791 -1.034 0.868) 2.243 8.028 ( 0.437 0.252 0.451) 0.677 8.056 ( -0.477 -0.275 0.866) 1.026 9.279 ( -0.017 -0.010 -0.994) 0.995 9.299 ( -0.166 -0.096 -1.081) 1.098 10.659 ( -0.530 -0.306 -5.933) 5.964 10.804 ( 0.520 0.300 4.079) 4.123 11.733 ( 0.130 0.075 -2.507) 2.512 11.769 ( 1.440 0.831 -1.829) 2.472 11.844 ( -1.497 -0.864 -0.523) 1.805 11.880 ( 0.231 0.133 0.675) 0.726 12.599 ( 0.106 0.061 -0.180) 0.218 12.620 ( -0.120 -0.069 0.595) 0.611 14.186 ( 0.169 0.098 -0.107) 0.223 14.206 ( 0.478 0.276 0.195) 0.585 14.221 ( -0.197 -0.113 -0.035) 0.230 14.224 ( -0.218 -0.126 0.263) 0.364 24.402 ( -0.013 -0.007 -0.199) 0.199 24.417 ( -0.191 -0.111 0.326) 0.394 26.404 ( 4.197 2.423 0.735) 4.902 26.417 ( 3.855 2.226 -0.878) 4.537 27.052 ( -1.044 -0.603 -1.153) 1.668 27.104 ( 1.107 0.639 0.895) 1.560 27.276 ( -0.636 -0.367 -3.671) 3.743 27.285 ( 0.236 0.136 -0.069) 0.281 27.444 ( -5.478 -3.163 7.368) 9.710 27.530 ( -2.561 -1.479 13.146) 13.474 28.175 ( 4.903 2.831 0.554) 5.688 28.305 ( -2.531 -1.461 -1.907) 3.490 ======================= Grid point 81 (25/65) ======================= q-point: (-0.50 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.065 ( -11.205 -6.469 -10.462) 16.639 1.299 ( -10.547 -6.090 -5.005) 13.167 1.539 ( 8.825 5.095 -2.704) 10.543 1.592 ( -0.352 -0.203 5.087) 5.103 1.650 ( 1.890 1.091 9.052) 9.312 1.867 ( 0.107 0.062 -8.690) 8.691 1.933 ( -7.314 -4.223 -5.161) 9.897 2.069 ( 0.570 0.329 -6.747) 6.779 2.153 ( -6.801 -3.927 -6.819) 10.400 2.168 ( 0.094 0.054 -3.460) 3.462 2.365 ( -1.099 -0.635 1.067) 1.659 2.410 ( -2.741 -1.582 -0.129) 3.167 2.503 ( -0.874 -0.505 2.475) 2.673 2.568 ( -2.805 -1.619 -0.750) 3.324 2.664 ( -7.554 -4.361 7.415) 11.448 2.688 ( 4.784 2.762 2.103) 5.911 2.905 ( -0.700 -0.404 6.169) 6.222 3.044 ( -2.321 -1.340 2.528) 3.684 3.224 ( 0.651 0.376 -8.193) 8.228 3.269 ( -4.694 -2.710 0.602) 5.454 3.273 ( 1.572 0.907 3.555) 3.992 3.313 ( 4.919 2.840 -3.673) 6.764 3.474 ( -3.374 -1.948 0.814) 3.980 3.589 ( -1.027 -0.593 3.846) 4.024 3.655 ( 2.843 1.642 0.900) 3.404 3.743 ( 1.120 0.647 0.787) 1.515 3.900 ( 5.963 3.443 1.506) 7.048 4.092 ( -3.769 -2.176 -0.389) 4.369 4.247 ( 4.954 2.860 2.265) 6.153 4.258 ( -0.792 -0.457 -4.429) 4.523 4.319 ( -2.040 -1.178 -0.488) 2.405 4.402 ( 0.135 0.078 -0.694) 0.712 4.510 ( 1.446 0.835 -3.094) 3.516 4.588 ( 1.438 0.830 4.444) 4.744 4.856 ( 7.888 4.554 3.610) 9.798 5.046 ( -8.648 -4.993 -2.040) 10.192 5.574 ( 5.796 3.347 -0.552) 6.716 5.618 ( 3.788 2.187 -1.034) 4.495 5.998 ( -2.169 -1.252 -0.294) 2.521 6.038 ( -1.062 -0.613 0.088) 1.230 7.026 ( 2.330 1.345 0.630) 2.763 7.077 ( 2.831 1.634 0.535) 3.312 7.174 ( -4.101 -2.368 0.010) 4.736 7.240 ( -2.951 -1.704 0.440) 3.436 8.036 ( -0.164 -0.094 0.292) 0.348 8.058 ( -1.263 -0.729 0.540) 1.555 9.273 ( 1.121 0.647 -0.349) 1.340 9.290 ( 1.137 0.656 -0.605) 1.445 10.552 ( -0.632 -0.365 -5.608) 5.655 10.870 ( 0.295 0.170 2.956) 2.976 11.698 ( 0.976 0.564 -2.212) 2.483 11.750 ( 1.721 0.993 -2.453) 3.157 11.825 ( -0.839 -0.484 0.172) 0.983 11.891 ( 0.507 0.293 0.067) 0.589 12.598 ( 0.013 0.008 -0.090) 0.091 12.627 ( -0.290 -0.168 0.526) 0.623 14.188 ( 0.447 0.258 -0.065) 0.520 14.211 ( -0.064 -0.037 0.162) 0.178 14.217 ( -0.365 -0.211 -0.083) 0.429 14.228 ( -0.072 -0.041 0.340) 0.350 24.399 ( -0.018 -0.010 -0.114) 0.116 24.420 ( -0.158 -0.091 0.272) 0.327 26.438 ( 1.690 0.976 -0.207) 1.962 26.476 ( 4.970 2.869 1.594) 5.956 26.989 ( -2.599 -1.501 -3.005) 4.247 27.122 ( 0.315 0.182 0.494) 0.614 27.213 ( -1.504 -0.868 -2.267) 2.856 27.293 ( -3.547 -2.048 1.106) 4.243 27.484 ( -3.096 -1.787 4.367) 5.644 27.732 ( -3.111 -1.796 14.191) 14.639 28.263 ( -2.620 -1.513 0.093) 3.027 28.275 ( 8.170 4.717 2.251) 9.699 ======================= Grid point 82 (26/65) ======================= q-point: (-0.38 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.749 ( -12.973 -7.490 -10.171) 18.107 1.064 ( -16.824 -9.713 -4.336) 19.904 1.470 ( -19.924 -11.503 -7.661) 24.249 1.616 ( 12.352 7.132 -1.930) 14.393 1.691 ( -5.331 -3.078 -0.813) 6.210 1.802 ( -0.475 -0.274 6.541) 6.564 1.873 ( -1.154 -0.666 -1.176) 1.777 2.016 ( 4.833 2.790 -2.059) 5.948 2.039 ( 1.051 0.607 -2.891) 3.135 2.121 ( 1.070 0.618 -2.555) 2.838 2.355 ( -1.416 -0.817 0.499) 1.710 2.384 ( -2.683 -1.549 0.546) 3.146 2.509 ( -2.665 -1.539 -2.532) 3.985 2.558 ( 0.349 0.202 3.971) 3.991 2.708 ( -7.331 -4.233 7.615) 11.386 2.762 ( 4.319 2.494 -0.199) 4.991 2.958 ( -2.597 -1.499 -1.237) 3.244 3.040 ( -1.238 -0.715 0.425) 1.491 3.122 ( 2.045 1.181 -2.439) 3.395 3.231 ( -5.969 -3.446 1.682) 7.094 3.255 ( -2.695 -1.556 -3.796) 4.909 3.280 ( 1.984 1.146 -3.904) 4.527 3.409 ( -8.224 -4.748 -0.026) 9.496 3.656 ( 0.539 0.311 3.442) 3.498 3.693 ( 3.128 1.806 -0.308) 3.625 3.819 ( 3.579 2.066 3.961) 5.724 3.963 ( 1.609 0.929 0.718) 1.991 4.032 ( -4.571 -2.639 -1.248) 5.423 4.171 ( 1.426 0.824 -5.625) 5.861 4.282 ( -1.785 -1.031 -1.351) 2.464 4.337 ( 2.926 1.689 2.366) 4.125 4.391 ( -3.284 -1.896 1.196) 3.977 4.487 ( 1.829 1.056 -1.874) 2.824 4.682 ( 3.959 2.286 2.677) 5.297 4.932 ( -6.103 -3.524 -1.287) 7.164 5.006 ( 8.716 5.032 3.009) 10.505 5.660 ( 5.172 2.986 -0.131) 5.973 5.665 ( 8.165 4.714 1.657) 9.573 5.971 ( -1.566 -0.904 -0.343) 1.840 6.020 ( -0.744 -0.430 -0.947) 1.279 7.060 ( 1.736 1.002 0.513) 2.069 7.110 ( 0.509 0.294 0.962) 1.128 7.131 ( -2.104 -1.214 -0.705) 2.529 7.210 ( -3.237 -1.869 0.209) 3.743 8.034 ( -0.903 -0.522 0.154) 1.054 8.047 ( -1.872 -1.081 0.223) 2.173 9.293 ( 2.462 1.422 0.277) 2.857 9.301 ( 2.032 1.173 -0.279) 2.363 10.462 ( -0.698 -0.403 -3.874) 3.957 10.907 ( -0.387 -0.224 1.495) 1.560 11.682 ( 1.693 0.978 -1.220) 2.305 11.728 ( 1.108 0.640 -1.769) 2.183 11.834 ( 0.974 0.562 0.660) 1.304 11.893 ( 0.633 0.365 -0.515) 0.894 12.596 ( -0.121 -0.070 -0.026) 0.143 12.631 ( -0.434 -0.250 0.335) 0.602 14.193 ( 0.666 0.384 -0.009) 0.769 14.211 ( -0.436 -0.252 -0.084) 0.511 14.211 ( -0.406 -0.235 0.114) 0.483 14.231 ( -0.251 -0.145 0.213) 0.360 24.398 ( -0.033 -0.019 -0.047) 0.060 24.423 ( -0.065 -0.037 0.191) 0.205 26.449 ( -0.229 -0.132 0.647) 0.699 26.564 ( 4.707 2.718 2.304) 5.903 26.907 ( -3.859 -2.228 -2.285) 5.007 27.133 ( -0.068 -0.039 0.568) 0.574 27.170 ( -1.616 -0.933 -0.571) 1.951 27.229 ( -6.960 -4.018 -0.674) 8.065 27.538 ( 1.122 0.648 2.417) 2.743 27.946 ( -1.182 -0.683 13.501) 13.570 28.241 ( -2.661 -1.537 0.579) 3.127 28.413 ( 9.360 5.404 1.926) 10.978 ======================= Grid point 83 (27/65) ======================= q-point: (-0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.492 ( -15.178 -8.763 1.720) 17.610 0.800 ( -21.550 -12.442 -0.742) 24.895 1.101 ( -28.195 -16.278 -1.107) 32.576 1.629 ( -6.555 -3.785 1.214) 7.666 1.731 ( 11.391 6.576 -1.493) 13.237 1.826 ( -3.342 -1.929 -1.946) 4.322 1.858 ( 1.906 1.100 1.477) 2.650 2.053 ( 4.565 2.636 0.199) 5.275 2.085 ( 1.581 0.913 2.312) 2.946 2.129 ( 5.134 2.964 1.247) 6.058 2.362 ( -3.114 -1.798 0.570) 3.641 2.372 ( 0.218 0.126 2.314) 2.328 2.433 ( -1.623 -0.937 -3.009) 3.545 2.625 ( 2.564 1.480 0.626) 3.026 2.753 ( -5.147 -2.972 4.169) 7.260 2.774 ( 1.987 1.147 -0.783) 2.425 2.853 ( 0.102 0.059 -5.455) 5.457 3.055 ( -0.340 -0.196 2.118) 2.154 3.126 ( -3.688 -2.130 0.373) 4.275 3.133 ( -3.445 -1.989 -5.331) 6.652 3.201 ( -5.513 -3.183 3.379) 7.207 3.269 ( 2.975 1.718 -0.100) 3.437 3.301 ( -11.621 -6.709 0.272) 13.422 3.697 ( 0.350 0.202 0.541) 0.675 3.721 ( 1.871 1.080 0.862) 2.326 3.904 ( -3.677 -2.123 3.760) 5.671 3.937 ( -1.896 -1.095 -5.483) 5.904 3.987 ( 6.132 3.540 -0.688) 7.114 4.138 ( 0.334 0.193 2.044) 2.080 4.238 ( -0.452 -0.261 -2.211) 2.272 4.366 ( -4.809 -2.777 1.054) 5.652 4.376 ( -0.442 -0.255 0.761) 0.916 4.480 ( 1.369 0.790 -1.295) 2.043 4.753 ( 3.478 2.008 0.417) 4.038 4.869 ( -3.294 -1.902 -0.300) 3.815 5.143 ( 8.769 5.063 1.313) 10.211 5.718 ( 5.273 3.044 -0.193) 6.092 5.788 ( 7.999 4.618 1.403) 9.342 5.956 ( -0.711 -0.410 0.172) 0.838 5.989 ( 0.303 0.175 -2.502) 2.526 7.073 ( 0.467 0.270 -0.631) 0.830 7.098 ( -1.927 -1.112 -0.204) 2.234 7.130 ( 0.586 0.339 0.369) 0.771 7.181 ( -2.493 -1.440 0.329) 2.898 8.024 ( -1.345 -0.777 0.155) 1.561 8.027 ( -1.992 -1.150 0.084) 2.301 9.321 ( 2.149 1.241 -0.257) 2.494 9.328 ( 3.048 1.760 -0.239) 3.528 10.414 ( -1.021 -0.590 -0.065) 1.181 10.914 ( -0.834 -0.482 0.215) 0.987 11.694 ( 1.961 1.132 0.185) 2.272 11.719 ( 0.867 0.501 -0.426) 1.088 11.863 ( 1.676 0.968 0.728) 2.068 11.889 ( 0.728 0.420 -0.882) 1.218 12.594 ( -0.206 -0.119 0.041) 0.242 12.629 ( -0.480 -0.277 0.026) 0.555 14.202 ( 0.752 0.434 0.040) 0.869 14.204 ( -0.402 -0.232 -0.135) 0.484 14.208 ( -0.519 -0.299 0.087) 0.605 14.229 ( -0.463 -0.267 0.054) 0.537 24.397 ( -0.047 -0.027 0.030) 0.062 24.424 ( -0.051 -0.030 0.034) 0.068 26.457 ( -1.343 -0.775 1.149) 1.930 26.655 ( 3.551 2.050 2.783) 4.956 26.828 ( -5.270 -3.043 -0.752) 6.132 27.130 ( -0.231 -0.134 -0.799) 0.842 27.154 ( -3.711 -2.142 -0.620) 4.330 27.160 ( -0.583 -0.336 -0.138) 0.687 27.570 ( 1.043 0.602 -0.302) 1.241 28.109 ( 3.196 1.845 -0.255) 3.699 28.219 ( -2.274 -1.313 -0.329) 2.647 28.531 ( 8.650 4.994 -0.156) 9.990 ======================= Grid point 84 (28/65) ======================= q-point: (-0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.531 ( -11.024 -6.365 15.435) 20.007 0.609 ( -20.990 -12.119 7.851) 25.477 0.921 ( -23.407 -13.514 18.346) 32.666 1.591 ( -5.401 -3.118 1.617) 6.442 1.750 ( -1.668 -0.963 -2.450) 3.117 1.767 ( 2.722 1.571 -2.410) 3.960 1.959 ( 9.093 5.250 1.400) 10.592 2.125 ( 3.273 1.889 2.389) 4.471 2.128 ( 2.110 1.218 1.699) 2.970 2.245 ( 5.060 2.921 4.803) 7.563 2.358 ( 0.945 0.546 1.609) 1.944 2.388 ( 0.043 0.025 -1.044) 1.045 2.414 ( -0.260 -0.150 1.724) 1.750 2.601 ( 1.867 1.078 -4.972) 5.419 2.664 ( -1.511 -0.872 -6.956) 7.172 2.837 ( 4.117 2.377 2.686) 5.460 2.847 ( -2.405 -1.388 2.373) 3.653 3.007 ( -1.010 -0.583 -5.221) 5.350 3.051 ( -6.557 -3.786 -0.983) 7.635 3.085 ( -6.029 -3.481 2.239) 7.313 3.187 ( -9.999 -5.773 3.290) 12.005 3.220 ( -4.629 -2.672 4.552) 7.021 3.317 ( 0.782 0.452 2.529) 2.686 3.681 ( -0.239 -0.138 -2.407) 2.423 3.750 ( 1.203 0.694 -2.464) 2.829 3.854 ( 1.842 1.063 -1.895) 2.848 3.869 ( -5.148 -2.972 -0.646) 5.980 4.077 ( 5.867 3.388 2.002) 7.065 4.199 ( 0.398 0.230 -2.255) 2.301 4.276 ( 0.945 0.546 6.097) 6.194 4.335 ( 0.037 0.021 4.512) 4.513 4.373 ( -0.711 -0.410 0.219) 0.850 4.467 ( 0.927 0.535 -1.558) 1.890 4.768 ( 1.944 1.122 -2.031) 3.027 4.830 ( -2.501 -1.444 -1.034) 3.068 5.237 ( 7.009 4.047 -0.258) 8.097 5.755 ( 3.456 1.995 -1.436) 4.241 5.843 ( 2.672 1.543 -3.831) 4.919 5.947 ( 1.276 0.737 -1.782) 2.312 5.964 ( 0.104 0.060 1.140) 1.146 7.053 ( -0.313 -0.181 -1.434) 1.479 7.072 ( -0.993 -0.573 -1.087) 1.580 7.147 ( 0.181 0.105 1.354) 1.371 7.171 ( -1.135 -0.655 1.000) 1.648 8.009 ( -1.568 -0.905 0.174) 1.819 8.013 ( -1.205 -0.696 0.353) 1.435 9.336 ( 1.624 0.938 -0.489) 1.938 9.346 ( 2.617 1.511 -0.957) 3.169 10.463 ( 1.588 0.917 5.297) 5.606 10.900 ( -0.686 -0.396 -0.771) 1.105 11.728 ( 1.456 0.841 1.280) 2.113 11.732 ( 0.724 0.418 0.771) 1.137 11.881 ( 0.872 0.503 -1.044) 1.451 11.888 ( 1.095 0.632 0.274) 1.294 12.594 ( -0.186 -0.107 0.145) 0.259 12.621 ( -0.387 -0.223 -0.241) 0.508 14.198 ( -0.255 -0.147 -0.201) 0.357 14.203 ( -0.527 -0.304 0.025) 0.609 14.211 ( 0.644 0.372 0.084) 0.748 14.225 ( -0.418 -0.241 0.033) 0.484 24.398 ( -0.022 -0.013 0.142) 0.145 24.422 ( -0.089 -0.051 -0.163) 0.193 26.449 ( -2.509 -1.449 0.055) 2.898 26.725 ( 0.363 0.210 1.215) 1.285 26.790 ( -3.416 -1.972 2.707) 4.784 27.014 ( -10.180 -5.878 -12.399) 17.085 27.129 ( -0.924 -0.534 0.583) 1.216 27.137 ( -1.323 -0.764 0.581) 1.634 27.551 ( 0.707 0.408 -2.874) 2.987 27.816 ( -12.226 -7.059 -21.781) 25.956 28.187 ( -1.346 -0.777 -0.528) 1.642 28.589 ( 6.242 3.604 -2.951) 7.788 ======================= Grid point 87 (29/65) ======================= q-point: ( 0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.367 ( 0.000 -3.008 9.481) 9.946 1.407 ( -0.000 4.827 11.951) 12.889 1.463 ( 0.000 -4.800 -6.690) 8.234 1.486 ( -0.000 3.799 -0.480) 3.830 1.503 ( 0.000 -4.078 -5.125) 6.549 1.908 ( -0.000 3.951 -5.775) 6.997 2.160 ( 0.000 -1.258 -4.758) 4.922 2.184 ( 0.000 0.844 -4.342) 4.424 2.284 ( 0.000 -9.813 -8.619) 13.061 2.286 ( -0.000 0.430 6.534) 6.548 2.411 ( -0.000 3.917 -5.090) 6.423 2.483 ( 0.000 -3.101 2.226) 3.817 2.518 ( -0.000 1.667 1.399) 2.177 2.588 ( 0.000 -2.033 0.816) 2.191 2.628 ( -0.000 2.281 2.177) 3.153 2.687 ( 0.000 -1.943 -0.607) 2.035 2.890 ( 0.000 -4.708 2.650) 5.403 2.983 ( 0.000 -4.585 12.962) 13.749 3.074 ( -0.000 4.480 6.456) 7.858 3.119 ( -0.000 10.033 1.494) 10.143 3.356 ( 0.000 -0.629 -6.509) 6.539 3.404 ( 0.000 -6.280 -2.172) 6.645 3.467 ( -0.000 0.472 0.638) 0.794 3.547 ( -0.000 3.347 4.667) 5.743 3.590 ( -0.000 -0.543 3.063) 3.111 3.679 ( -0.000 8.181 0.030) 8.181 3.792 ( 0.000 -1.280 -1.456) 1.939 4.125 ( -0.000 0.406 0.671) 0.784 4.140 ( -0.000 2.868 0.104) 2.870 4.362 ( 0.000 0.068 -5.760) 5.760 4.367 ( 0.000 0.267 -2.277) 2.293 4.384 ( 0.000 -1.463 1.068) 1.811 4.523 ( 0.000 -5.225 3.931) 6.539 4.605 ( -0.000 2.678 2.477) 3.647 4.610 ( -0.000 3.764 -1.422) 4.024 5.261 ( 0.000 -4.964 -2.885) 5.742 5.543 ( 0.000 -1.758 -4.005) 4.374 5.590 ( -0.000 3.622 -2.763) 4.555 6.043 ( 0.000 -2.343 0.686) 2.441 6.050 ( 0.000 -1.055 0.369) 1.118 6.983 ( -0.000 0.472 0.100) 0.483 7.003 ( -0.000 2.373 0.278) 2.390 7.257 ( 0.000 -1.373 0.955) 1.672 7.263 ( 0.000 -1.361 0.803) 1.580 8.024 ( -0.000 0.609 0.614) 0.865 8.060 ( -0.000 -0.047 1.100) 1.101 9.280 ( 0.000 -0.570 -1.230) 1.356 9.301 ( 0.000 -0.578 -1.651) 1.749 10.664 ( 0.000 -0.181 -5.911) 5.914 10.799 ( -0.000 0.448 4.089) 4.114 11.733 ( 0.000 -0.865 -2.570) 2.712 11.754 ( -0.000 1.296 -2.205) 2.558 11.860 ( 0.000 -1.292 -0.323) 1.332 11.875 ( -0.000 0.049 0.346) 0.350 12.598 ( -0.000 0.121 -0.150) 0.192 12.621 ( -0.000 0.011 0.630) 0.630 14.185 ( 0.000 -0.578 -0.016) 0.578 14.200 ( -0.000 1.043 0.191) 1.060 14.222 ( 0.000 -0.401 0.073) 0.407 14.227 ( -0.000 0.208 0.135) 0.248 24.403 ( 0.000 0.018 -0.187) 0.188 24.419 ( 0.000 -0.133 0.329) 0.355 26.373 ( -0.000 4.402 0.224) 4.408 26.374 ( -0.000 3.889 0.289) 3.900 27.063 ( 0.000 -2.226 0.315) 2.248 27.093 ( -0.000 1.310 1.248) 1.809 27.279 ( 0.000 0.140 -3.419) 3.422 27.280 ( -0.000 0.733 -1.549) 1.714 27.512 ( 0.000 -3.887 10.526) 11.221 27.540 ( -0.000 -1.820 11.802) 11.942 28.129 ( -0.000 2.282 -0.848) 2.435 28.327 ( 0.000 -1.567 -2.304) 2.786 ======================= Grid point 88 (30/65) ======================= q-point: (-0.62 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.253 ( -10.080 -6.485 -8.264) 14.558 1.384 ( -0.509 -6.708 -2.875) 7.316 1.422 ( 5.623 -3.445 -3.284) 7.367 1.585 ( 0.701 2.171 6.726) 7.103 1.634 ( 0.354 4.765 10.310) 11.363 1.840 ( 0.959 6.772 -5.567) 8.819 2.045 ( -3.719 -3.597 -6.266) 8.126 2.065 ( -0.743 -4.067 -6.817) 7.973 2.148 ( 1.534 -2.481 -3.932) 4.896 2.263 ( -2.962 1.069 -7.769) 8.383 2.394 ( -1.863 2.980 2.227) 4.161 2.463 ( -1.811 -4.115 -0.446) 4.518 2.524 ( -3.104 0.472 0.361) 3.160 2.588 ( 0.130 -2.454 -0.724) 2.562 2.677 ( -3.329 1.077 4.943) 6.056 2.748 ( 0.847 -1.951 7.118) 7.429 2.915 ( -1.705 -3.816 4.631) 6.238 3.073 ( -1.024 -0.448 2.065) 2.348 3.200 ( 5.852 6.517 -0.424) 8.769 3.218 ( 0.036 -0.391 -9.119) 9.128 3.249 ( 0.928 0.043 7.288) 7.347 3.349 ( -3.201 -3.685 0.490) 4.905 3.496 ( 0.100 1.183 1.953) 2.285 3.618 ( 1.017 0.095 1.187) 1.566 3.621 ( -2.191 -0.040 2.372) 3.229 3.713 ( 2.392 4.511 -2.941) 5.892 3.821 ( 2.741 2.040 5.673) 6.622 4.139 ( -1.610 0.829 0.871) 2.009 4.178 ( 2.555 3.713 1.558) 4.769 4.253 ( 0.606 -1.132 -6.548) 6.672 4.339 ( -0.174 1.175 -1.397) 1.834 4.399 ( 0.007 -1.870 1.665) 2.504 4.499 ( -0.350 0.948 -2.662) 2.847 4.605 ( -1.889 3.283 1.045) 3.929 4.744 ( 4.787 -1.708 6.586) 8.319 5.158 ( -3.987 -5.941 -3.669) 8.041 5.484 ( 3.447 -1.733 -2.932) 4.846 5.582 ( 1.073 5.988 -1.376) 6.237 6.029 ( -1.334 -2.285 -0.267) 2.659 6.044 ( 0.142 -1.591 -0.280) 1.622 6.997 ( 0.905 0.931 0.705) 1.478 7.034 ( 1.617 2.770 0.856) 3.319 7.242 ( -3.259 -2.223 0.372) 3.963 7.269 ( -0.195 -1.715 0.398) 1.772 8.038 ( -0.021 0.534 0.588) 0.795 8.074 ( -0.555 -0.453 0.899) 1.149 9.259 ( 0.451 -0.335 -0.956) 1.109 9.274 ( 0.595 0.192 -1.414) 1.546 10.561 ( -0.355 -0.322 -5.558) 5.579 10.866 ( 0.098 0.548 3.303) 3.350 11.686 ( 0.338 -0.506 -2.453) 2.528 11.725 ( 0.920 1.552 -2.373) 2.981 11.841 ( -0.783 -1.476 -0.471) 1.736 11.880 ( 0.593 0.167 -0.121) 0.628 12.598 ( 0.002 0.114 -0.023) 0.116 12.631 ( -0.123 -0.032 0.579) 0.593 14.183 ( 0.145 -0.523 0.021) 0.543 14.210 ( 0.107 0.903 0.217) 0.935 14.221 ( -0.089 -0.400 0.034) 0.411 14.230 ( -0.142 0.265 0.230) 0.378 24.400 ( -0.039 0.002 -0.086) 0.095 24.422 ( -0.094 -0.197 0.238) 0.323 26.411 ( 1.102 4.392 0.643) 4.573 26.417 ( 1.919 4.972 1.432) 5.518 27.025 ( -1.343 -4.012 -1.942) 4.655 27.114 ( 0.378 1.190 0.343) 1.295 27.230 ( -0.550 -0.634 -2.011) 2.179 27.300 ( 0.970 3.396 1.569) 3.865 27.601 ( -8.427 -6.485 6.494) 12.459 27.732 ( 3.248 -4.390 10.693) 12.007 28.163 ( 4.122 5.634 0.961) 7.047 28.295 ( -1.039 -1.423 -0.220) 1.776 ======================= Grid point 89 (31/65) ======================= q-point: (-0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.980 ( -14.009 -6.910 -7.194) 17.198 1.263 ( -6.366 -10.466 -2.770) 12.559 1.433 ( 9.136 -2.923 -1.029) 9.648 1.666 ( -2.828 -2.183 2.201) 4.196 1.785 ( -4.224 4.355 -4.008) 7.271 1.817 ( -0.416 4.291 8.434) 9.472 1.901 ( -1.369 -3.234 -3.089) 4.677 1.962 ( -1.484 0.329 -2.795) 3.182 2.068 ( -2.845 -1.013 -5.090) 5.918 2.126 ( -2.001 1.850 -3.782) 4.662 2.391 ( -2.638 -1.949 0.109) 3.281 2.433 ( -2.912 -0.538 0.438) 2.994 2.527 ( 1.500 -0.124 -0.026) 1.506 2.553 ( -1.220 -0.355 -1.193) 1.743 2.749 ( -2.729 -0.913 5.578) 6.277 2.830 ( -5.642 -6.490 7.192) 11.210 2.990 ( -0.342 -1.811 0.486) 1.906 3.052 ( 3.311 0.258 -5.702) 6.599 3.080 ( -1.551 2.891 0.504) 3.319 3.244 ( 2.287 2.290 -1.816) 3.711 3.287 ( -1.536 -2.225 -1.428) 3.058 3.322 ( -4.309 -1.887 0.876) 4.785 3.511 ( -3.939 -1.727 0.940) 4.402 3.634 ( 3.340 -0.156 0.335) 3.360 3.658 ( 0.141 0.999 1.915) 2.165 3.719 ( 5.569 5.673 -1.485) 8.087 3.961 ( 0.040 -1.374 6.822) 6.959 4.111 ( -4.412 -1.466 -2.840) 5.448 4.160 ( -0.210 0.818 -2.511) 2.649 4.274 ( 4.177 4.640 3.474) 7.144 4.310 ( -1.233 -0.928 -1.890) 2.440 4.421 ( 0.592 -0.986 1.078) 1.576 4.468 ( -0.742 3.618 -1.495) 3.985 4.638 ( 1.349 4.090 0.990) 4.419 4.871 ( 6.723 -2.072 3.853) 8.020 5.029 ( -4.753 -5.708 -3.431) 8.182 5.494 ( 8.854 -2.265 -0.890) 9.182 5.619 ( 1.806 8.381 0.313) 8.579 5.998 ( -1.444 -1.409 -0.835) 2.183 6.024 ( 0.103 -1.304 -1.406) 1.920 7.027 ( 1.770 0.437 0.859) 2.016 7.077 ( 1.774 2.508 0.868) 3.192 7.202 ( -4.362 -2.194 0.090) 4.883 7.255 ( -1.757 -1.752 -0.032) 2.481 8.046 ( -0.529 0.118 0.471) 0.718 8.075 ( -1.365 -0.900 0.528) 1.718 9.256 ( 1.808 0.458 -0.555) 1.946 9.267 ( 1.796 1.105 -0.957) 2.316 10.475 ( -0.720 -0.412 -3.545) 3.641 10.914 ( -0.331 0.174 2.028) 2.062 11.657 ( 1.222 0.037 -1.478) 1.918 11.706 ( 1.214 1.425 -1.688) 2.521 11.826 ( 0.112 -0.832 -0.128) 0.849 11.881 ( 0.733 0.320 -0.596) 0.998 12.598 ( -0.089 0.033 0.054) 0.110 12.637 ( -0.307 -0.108 0.381) 0.501 14.184 ( 0.441 -0.352 0.053) 0.566 14.216 ( -0.212 0.232 0.136) 0.342 14.218 ( -0.268 -0.129 -0.050) 0.301 14.235 ( -0.187 0.311 0.258) 0.446 24.399 ( -0.074 -0.027 -0.008) 0.079 24.424 ( -0.060 -0.175 0.144) 0.234 26.450 ( -0.001 3.048 1.198) 3.275 26.496 ( 3.262 4.654 2.441) 6.186 26.956 ( -2.051 -4.298 -1.654) 5.042 27.125 ( 0.599 1.093 -0.124) 1.252 27.195 ( -1.256 -1.084 -0.652) 1.783 27.335 ( -3.663 1.442 0.789) 4.015 27.569 ( -6.645 -4.391 2.201) 8.263 27.908 ( 6.157 -4.838 7.671) 10.962 28.269 ( 6.532 7.360 1.643) 9.977 28.281 ( -1.762 -1.035 0.429) 2.088 ======================= Grid point 90 (32/65) ======================= q-point: (-0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.756 ( -16.138 -7.061 1.436) 17.674 1.096 ( -13.053 -12.626 -0.147) 18.161 1.496 ( 6.269 -3.383 -0.792) 7.167 1.550 ( -17.355 -1.832 0.216) 17.453 1.703 ( -0.339 -4.617 -0.598) 4.668 1.893 ( -7.874 1.040 1.901) 8.166 1.931 ( -4.199 5.186 1.555) 6.852 1.951 ( 8.300 -1.122 -0.294) 8.381 2.026 ( 2.704 4.940 2.431) 6.134 2.088 ( 0.163 0.668 -0.750) 1.017 2.371 ( -0.301 -4.131 0.847) 4.228 2.422 ( -3.335 1.180 1.264) 3.757 2.470 ( -2.702 -1.719 -3.064) 4.432 2.571 ( 3.400 1.755 -1.184) 4.006 2.782 ( -3.466 -1.508 1.136) 3.947 2.822 ( -1.487 0.073 -7.709) 7.851 2.888 ( -4.414 -6.516 6.544) 10.235 3.078 ( -2.233 2.422 2.331) 4.035 3.162 ( 0.936 -2.205 0.580) 2.464 3.198 ( -2.026 0.743 -0.029) 2.158 3.209 ( 0.109 -0.406 -2.856) 2.887 3.290 ( -5.000 -2.976 1.344) 5.971 3.457 ( -6.873 -1.919 -0.384) 7.146 3.672 ( 3.082 0.116 0.812) 3.190 3.693 ( 1.052 1.281 0.705) 1.802 3.811 ( 9.707 4.672 1.076) 10.826 3.984 ( -3.862 -1.006 -5.936) 7.153 4.022 ( -4.597 -3.229 3.813) 6.789 4.150 ( -2.116 -0.068 1.735) 2.737 4.251 ( -1.178 0.109 -2.796) 3.036 4.372 ( 1.176 1.109 2.457) 2.941 4.431 ( -0.457 -0.476 0.287) 0.719 4.458 ( -1.053 3.041 -0.870) 3.333 4.694 ( 3.140 4.969 0.325) 5.887 4.921 ( -2.331 -4.543 -1.655) 5.368 4.981 ( 9.468 0.098 1.176) 9.541 5.565 ( 11.406 -3.059 0.322) 11.814 5.697 ( 3.292 8.706 1.124) 9.376 5.969 ( -0.764 -0.177 -0.871) 1.172 5.985 ( 0.129 -0.038 -2.896) 2.899 7.051 ( 1.506 -1.139 0.295) 1.911 7.110 ( 0.871 1.783 0.229) 1.998 7.161 ( -3.969 -0.919 0.311) 4.085 7.226 ( -2.491 -1.375 -0.302) 2.861 8.046 ( -1.177 -0.388 0.356) 1.289 8.062 ( -2.003 -1.100 0.223) 2.296 9.272 ( 3.236 1.246 -0.636) 3.525 9.279 ( 2.629 1.610 -0.658) 3.153 10.433 ( -1.092 -0.425 -0.079) 1.174 10.930 ( -0.937 -0.387 0.535) 1.146 11.659 ( 2.063 0.399 -0.012) 2.101 11.703 ( 1.000 1.151 -0.429) 1.584 11.834 ( 1.668 -0.097 0.282) 1.694 11.876 ( 0.683 0.684 -0.861) 1.294 12.598 ( -0.207 -0.072 0.097) 0.240 12.637 ( -0.472 -0.180 0.059) 0.509 14.188 ( 0.732 -0.166 0.081) 0.755 14.212 ( -0.437 -0.221 -0.103) 0.501 14.216 ( -0.451 0.083 0.079) 0.466 14.237 ( -0.398 0.144 0.074) 0.430 24.398 ( -0.088 -0.056 0.056) 0.119 24.425 ( 0.008 -0.108 0.033) 0.113 26.480 ( -1.384 0.826 1.842) 2.448 26.593 ( 3.607 3.026 3.216) 5.702 26.898 ( -2.755 -4.208 -0.409) 5.046 27.128 ( 0.328 1.172 -0.832) 1.474 27.176 ( -1.297 -1.258 0.249) 1.824 27.264 ( -9.196 -2.017 -1.103) 9.479 27.557 ( -0.065 0.513 -0.125) 0.532 28.023 ( 7.850 -2.847 -0.471) 8.364 28.259 ( -2.270 -0.754 -0.602) 2.466 28.379 ( 8.251 6.871 -0.448) 10.747 ======================= Grid point 91 (33/65) ======================= q-point: (-0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.734 ( -13.245 -5.279 12.925) 19.244 0.948 ( -17.417 -10.390 4.950) 20.876 1.349 ( -25.039 -2.531 6.868) 26.087 1.586 ( 6.516 -5.235 0.480) 8.372 1.713 ( 3.502 4.813 -0.434) 5.968 1.842 ( -7.966 -3.262 1.421) 8.725 1.888 ( -2.943 1.699 -1.668) 3.786 2.052 ( 4.205 0.866 4.254) 6.044 2.105 ( 2.426 2.061 1.278) 3.430 2.160 ( 4.646 -1.024 5.451) 7.235 2.366 ( 0.631 -3.149 0.218) 3.219 2.377 ( -2.087 -1.356 -2.865) 3.796 2.451 ( -2.994 2.232 2.478) 4.482 2.555 ( 2.846 1.044 -3.888) 4.931 2.661 ( 0.833 -1.316 -7.636) 7.793 2.791 ( 0.165 -0.139 1.143) 1.163 2.942 ( -7.041 -0.176 5.289) 8.807 3.025 ( -1.086 0.496 -7.390) 7.486 3.136 ( -2.111 -1.854 3.609) 4.574 3.152 ( -4.636 -1.616 -0.027) 4.909 3.272 ( -1.543 -1.105 2.718) 3.315 3.306 ( -0.666 -1.824 6.013) 6.319 3.376 ( -8.981 -1.384 -0.112) 9.088 3.680 ( 0.522 -0.987 -2.084) 2.364 3.724 ( 2.488 -0.018 0.122) 2.491 3.849 ( -2.423 0.306 -5.593) 6.103 3.942 ( 9.665 3.125 2.159) 10.384 3.991 ( -8.354 -1.323 0.735) 8.490 4.188 ( 1.252 -0.695 0.006) 1.432 4.238 ( 0.553 2.008 5.154) 5.559 4.384 ( -0.367 -1.228 -0.335) 1.325 4.403 ( -4.401 -2.500 -0.220) 5.066 4.453 ( 0.664 3.334 -1.726) 3.812 4.729 ( 2.406 3.295 -1.634) 4.395 4.872 ( -2.161 -2.033 -0.592) 3.025 5.079 ( 11.273 0.178 -0.363) 11.281 5.650 ( 9.628 -2.087 0.399) 9.860 5.772 ( 4.146 4.132 -0.751) 5.901 5.935 ( 0.135 3.310 -3.381) 4.734 5.958 ( 0.502 0.586 -0.268) 0.817 7.052 ( 0.347 -1.276 -0.182) 1.335 7.103 ( -2.100 0.966 -1.124) 2.571 7.151 ( -0.840 -0.238 1.099) 1.404 7.196 ( -1.909 -0.965 -0.149) 2.144 8.037 ( -1.539 -0.700 0.342) 1.725 8.042 ( -2.204 -0.951 0.153) 2.405 9.293 ( 3.547 1.488 -1.166) 4.019 9.299 ( 2.705 1.507 -0.643) 3.163 10.458 ( -0.542 -0.112 3.994) 4.032 10.915 ( -1.064 -0.675 -0.817) 1.502 11.692 ( 2.467 0.278 1.300) 2.802 11.720 ( 0.739 1.219 0.915) 1.694 11.851 ( 2.236 -0.617 -0.472) 2.367 11.875 ( 0.728 1.678 -0.358) 1.864 12.598 ( -0.261 -0.139 0.155) 0.334 12.630 ( -0.557 -0.207 -0.256) 0.647 14.196 ( 0.846 -0.016 0.077) 0.850 14.205 ( -0.432 -0.100 -0.168) 0.474 14.213 ( -0.612 -0.093 0.084) 0.625 14.233 ( -0.517 -0.060 -0.063) 0.524 24.399 ( -0.068 -0.075 0.134) 0.168 24.424 ( -0.024 -0.090 -0.132) 0.161 26.494 ( -2.798 -1.649 1.785) 3.706 26.684 ( 3.253 -1.365 3.025) 4.647 26.860 ( -3.839 -2.683 1.626) 4.957 27.099 ( -2.254 1.449 -3.305) 4.255 27.161 ( -2.030 -1.182 0.314) 2.370 27.180 ( -5.250 -0.125 -0.346) 5.263 27.540 ( 0.681 1.147 -2.885) 3.178 27.920 ( -0.359 -1.917 -15.159) 15.283 28.218 ( -2.175 -0.217 -1.255) 2.520 28.451 ( 9.398 4.170 -2.841) 10.667 ======================= Grid point 92 (34/65) ======================= q-point: (-0.12 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.841 ( -11.949 -4.073 12.883) 18.037 0.901 ( -16.672 -3.804 10.687) 20.165 1.395 ( -13.201 -0.521 17.260) 21.736 1.608 ( 0.999 -0.165 1.190) 1.563 1.704 ( 1.264 3.516 -4.824) 6.102 1.767 ( -10.338 -1.390 0.898) 10.469 1.946 ( 7.638 -0.481 3.516) 8.423 2.134 ( 2.626 -0.742 2.356) 3.605 2.169 ( 1.216 1.272 2.941) 3.427 2.278 ( 6.972 -7.089 4.745) 11.017 2.343 ( 1.689 0.798 -0.218) 1.881 2.381 ( 1.980 0.169 1.830) 2.702 2.444 ( -1.375 1.096 -1.358) 2.221 2.535 ( -0.054 -0.866 -0.383) 0.948 2.569 ( 0.143 -1.323 -2.782) 3.084 2.815 ( 2.237 1.639 -2.262) 3.579 2.894 ( 2.119 0.712 -5.255) 5.711 2.950 ( -5.400 3.806 -1.152) 6.707 3.073 ( -7.405 -1.916 -0.789) 7.690 3.189 ( -6.256 -1.249 4.366) 7.731 3.300 ( -6.854 -1.668 3.348) 7.808 3.327 ( -1.973 -1.585 4.803) 5.429 3.380 ( -1.670 -1.402 4.280) 4.804 3.614 ( 0.850 -2.108 -4.847) 5.353 3.672 ( -2.241 2.114 -5.770) 6.541 3.800 ( 2.951 -2.943 -1.007) 4.288 3.911 ( -7.991 1.527 -1.266) 8.233 4.078 ( 7.484 1.678 3.122) 8.281 4.173 ( -0.325 2.054 -0.939) 2.282 4.307 ( -4.762 -3.691 -1.478) 6.204 4.369 ( 0.642 -1.070 -0.664) 1.413 4.409 ( 2.713 -0.635 2.535) 3.768 4.457 ( 1.542 4.838 1.532) 5.304 4.714 ( 1.983 1.104 -2.881) 3.668 4.824 ( -3.960 -0.632 -1.706) 4.357 5.159 ( 11.187 -1.344 -0.331) 11.272 5.703 ( 4.651 -0.362 -0.924) 4.756 5.754 ( 1.679 -0.335 -4.311) 4.639 5.934 ( 2.009 4.527 -0.122) 4.954 5.977 ( 1.629 1.019 0.777) 2.073 7.038 ( -1.277 0.156 -0.773) 1.501 7.067 ( -2.198 0.149 -1.022) 2.428 7.169 ( 0.443 -0.316 1.203) 1.320 7.189 ( 0.116 -0.672 0.873) 1.108 8.024 ( -1.915 -0.640 0.241) 2.033 8.028 ( -1.344 -0.599 0.490) 1.551 9.311 ( 3.339 1.186 -0.750) 3.622 9.314 ( 2.270 1.134 -0.788) 2.657 10.547 ( 0.810 0.209 5.604) 5.666 10.881 ( -0.610 -0.560 -2.061) 2.221 11.737 ( 1.843 -0.318 1.643) 2.490 11.756 ( 0.452 1.439 1.736) 2.300 11.848 ( 1.878 -0.369 -1.131) 2.223 11.886 ( 0.819 1.207 -0.361) 1.503 12.598 ( -0.210 -0.131 0.265) 0.362 12.619 ( -0.461 -0.145 -0.371) 0.609 14.196 ( -0.359 0.127 -0.275) 0.470 14.205 ( 0.178 -0.279 0.087) 0.342 14.210 ( -0.085 0.099 0.126) 0.182 14.227 ( -0.392 -0.164 -0.030) 0.425 24.401 ( 0.000 -0.070 0.230) 0.240 24.419 ( -0.092 -0.100 -0.287) 0.317 26.468 ( -4.672 -3.388 0.269) 5.777 26.680 ( -2.916 -9.002 -3.460) 10.075 26.892 ( -2.971 2.331 5.322) 6.525 26.980 ( -9.498 3.128 -2.317) 10.265 27.157 ( -1.607 0.261 1.524) 2.230 27.164 ( -1.413 0.017 1.572) 2.114 27.484 ( 0.667 1.398 -4.830) 5.072 27.605 ( -5.631 -2.499 -11.653) 13.182 28.185 ( -1.421 0.332 -0.865) 1.696 28.475 ( 7.847 1.929 -4.549) 9.273 ======================= Grid point 96 (35/65) ======================= q-point: ( 0.38 -0.62 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.150 ( 0.000 -7.623 -5.902) 9.641 1.284 ( 0.000 -8.654 -2.179) 8.924 1.335 ( 0.000 -5.880 -1.303) 6.022 1.687 ( 0.000 -1.094 4.936) 5.055 1.797 ( -0.000 6.970 1.594) 7.150 1.814 ( -0.000 2.222 -0.129) 2.226 1.901 ( 0.000 -1.054 -2.284) 2.516 2.022 ( 0.000 -0.585 -1.811) 1.903 2.076 ( 0.000 -1.634 -2.399) 2.902 2.163 ( -0.000 1.194 -5.956) 6.074 2.420 ( 0.000 -4.390 -1.689) 4.704 2.453 ( -0.000 2.250 1.788) 2.874 2.544 ( 0.000 0.313 -2.893) 2.910 2.549 ( -0.000 0.060 -0.149) 0.160 2.796 ( 0.000 -4.143 7.131) 8.248 2.862 ( -0.000 -0.072 7.869) 7.870 2.963 ( 0.000 -4.967 3.026) 5.816 3.030 ( 0.000 -0.254 -11.723) 11.726 3.113 ( -0.000 1.992 1.211) 2.331 3.216 ( -0.000 4.814 1.600) 5.073 3.300 ( 0.000 -2.036 -0.814) 2.192 3.363 ( 0.000 -2.578 1.284) 2.880 3.551 ( -0.000 2.417 3.085) 3.919 3.582 ( 0.000 -2.394 -1.847) 3.024 3.658 ( -0.000 0.627 0.844) 1.051 3.679 ( -0.000 3.817 -3.148) 4.948 3.957 ( -0.000 0.154 8.642) 8.644 4.145 ( 0.000 -2.508 -4.558) 5.202 4.179 ( -0.000 1.457 1.868) 2.369 4.228 ( -0.000 6.870 3.098) 7.537 4.317 ( -0.000 0.422 -1.952) 1.997 4.408 ( -0.000 0.373 -0.421) 0.563 4.482 ( -0.000 2.390 -0.461) 2.434 4.628 ( -0.000 6.985 -1.019) 7.059 4.811 ( 0.000 -8.338 5.367) 9.916 5.071 ( 0.000 -6.834 -4.455) 8.158 5.412 ( 0.000 -2.153 -2.015) 2.949 5.604 ( -0.000 8.226 0.274) 8.230 6.014 ( 0.000 -2.071 -1.128) 2.358 6.020 ( 0.000 -1.220 -1.409) 1.864 7.011 ( -0.000 0.587 0.944) 1.111 7.062 ( -0.000 2.985 1.305) 3.258 7.250 ( 0.000 -3.084 -0.179) 3.089 7.262 ( 0.000 -1.172 0.125) 1.178 8.051 ( -0.000 0.404 0.596) 0.720 8.087 ( 0.000 -0.880 0.652) 1.095 9.240 ( 0.000 0.055 -0.933) 0.934 9.251 ( -0.000 1.151 -1.278) 1.720 10.482 ( 0.000 -0.359 -3.480) 3.498 10.917 ( -0.000 0.339 2.256) 2.281 11.646 ( 0.000 -0.472 -1.586) 1.654 11.695 ( -0.000 1.882 -1.597) 2.468 11.826 ( 0.000 -1.634 -0.632) 1.752 11.874 ( -0.000 0.520 -0.498) 0.720 12.599 ( -0.000 0.075 0.087) 0.114 12.640 ( -0.000 -0.051 0.397) 0.401 14.180 ( 0.000 -0.724 0.089) 0.730 14.217 ( -0.000 0.805 0.145) 0.818 14.220 ( 0.000 -0.389 0.017) 0.389 14.237 ( -0.000 0.504 0.222) 0.551 24.400 ( 0.000 -0.030 0.001) 0.030 24.425 ( 0.000 -0.279 0.110) 0.299 26.456 ( -0.000 5.036 1.863) 5.369 26.462 ( -0.000 4.787 2.137) 5.242 26.974 ( 0.000 -5.778 -1.610) 5.998 27.120 ( -0.000 1.641 -0.237) 1.658 27.206 ( 0.000 -1.352 -0.597) 1.477 27.354 ( -0.000 6.637 1.991) 6.929 27.715 ( 0.000 -9.133 3.821) 9.900 27.774 ( 0.000 -7.359 2.878) 7.902 28.215 ( -0.000 8.999 2.360) 9.303 28.296 ( 0.000 -0.877 0.289) 0.924 ======================= Grid point 98 (36/65) ======================= q-point: (-0.50 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.003 ( -11.864 -7.219 0.796) 13.910 1.229 ( -3.115 -11.623 1.182) 12.091 1.338 ( 8.003 -6.045 1.521) 10.144 1.701 ( -3.537 -4.984 0.145) 6.113 1.791 ( 4.739 -0.862 -0.023) 4.816 1.824 ( -2.688 5.785 0.290) 6.386 1.980 ( -2.860 1.421 0.660) 3.261 1.995 ( -1.876 6.121 2.512) 6.877 2.031 ( -2.005 -1.396 -0.164) 2.448 2.099 ( -1.124 1.046 -1.045) 1.858 2.376 ( -0.243 -5.095 -0.252) 5.107 2.473 ( -2.505 1.839 0.238) 3.117 2.498 ( 0.228 0.365 -1.900) 1.948 2.540 ( -0.078 0.148 -0.902) 0.918 2.820 ( -0.285 -0.174 -10.405) 10.410 2.881 ( -5.829 -1.000 3.093) 6.674 2.945 ( -2.341 -7.302 7.197) 10.517 3.035 ( 7.603 -0.845 2.145) 7.945 3.148 ( -1.609 2.952 3.004) 4.508 3.216 ( -0.924 -1.095 -5.878) 6.050 3.266 ( -2.981 -0.088 3.512) 4.607 3.363 ( -3.006 -1.542 0.562) 3.425 3.536 ( -2.755 -1.786 -0.391) 3.307 3.619 ( 2.548 0.538 0.580) 2.668 3.666 ( 3.647 3.998 -0.382) 5.425 3.681 ( 2.808 1.302 0.330) 3.112 4.043 ( -1.238 -2.061 -2.137) 3.217 4.071 ( -2.817 -2.468 2.873) 4.720 4.205 ( -3.057 0.851 1.851) 3.674 4.269 ( -0.675 -0.058 -3.183) 3.255 4.339 ( 2.155 4.286 3.928) 6.200 4.402 ( 1.618 4.675 -2.205) 5.416 4.492 ( -1.038 1.059 0.579) 1.592 4.658 ( 1.106 7.915 -0.026) 7.992 4.846 ( 4.441 -8.265 1.765) 9.547 4.962 ( -1.142 -6.065 -3.380) 7.036 5.409 ( 5.759 -2.119 -0.002) 6.136 5.661 ( 1.109 7.813 1.049) 7.961 5.978 ( -0.285 -0.327 -1.874) 1.924 5.984 ( 0.000 -0.084 -2.502) 2.504 7.032 ( 0.608 -0.282 0.949) 1.162 7.098 ( 0.453 2.019 1.043) 2.317 7.219 ( -2.375 -2.327 -0.336) 3.342 7.253 ( -0.656 -1.020 -0.460) 1.297 8.060 ( -0.442 -0.077 0.492) 0.666 8.087 ( -0.827 -1.170 0.314) 1.467 9.231 ( 1.394 0.923 -0.955) 1.925 9.244 ( 1.264 1.984 -0.976) 2.547 10.447 ( -0.476 -0.301 -0.082) 0.569 10.942 ( -0.422 -0.327 0.777) 0.943 11.633 ( 0.883 -0.101 -0.161) 0.904 11.690 ( 0.470 1.803 -0.283) 1.885 11.813 ( 0.685 -1.025 -0.318) 1.273 11.868 ( 0.264 0.864 -0.699) 1.142 12.601 ( -0.086 -0.042 0.135) 0.166 12.643 ( -0.193 -0.115 0.080) 0.239 14.180 ( 0.293 -0.639 0.131) 0.715 14.217 ( -0.191 -0.264 -0.064) 0.332 14.221 ( -0.165 0.403 0.069) 0.441 14.241 ( -0.145 0.493 0.066) 0.518 24.400 ( -0.055 -0.074 0.064) 0.112 24.424 ( 0.033 -0.246 0.007) 0.248 26.504 ( -1.659 2.690 2.562) 4.068 26.540 ( 2.618 3.347 3.080) 5.248 26.924 ( -0.622 -5.614 -0.511) 5.671 27.123 ( 0.167 1.539 -0.361) 1.590 27.194 ( -0.612 -1.359 0.156) 1.498 27.398 ( -4.270 6.046 0.231) 7.405 27.619 ( -9.011 -6.712 -0.984) 11.279 27.840 ( 13.116 -6.921 -0.952) 14.860 28.285 ( 0.129 3.033 -0.641) 3.102 28.291 ( 1.423 5.077 -0.708) 5.320 ======================= Grid point 99 (37/65) ======================= q-point: (-0.38 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.956 ( -12.646 -5.490 9.395) 16.683 1.166 ( -8.943 -10.274 4.097) 14.224 1.422 ( 8.044 -6.132 2.602) 10.444 1.671 ( -0.646 -2.450 0.836) 2.668 1.758 ( -17.483 2.815 3.619) 18.074 1.868 ( 7.439 -1.021 -0.539) 7.528 1.950 ( -4.588 2.304 -1.589) 5.374 2.034 ( 4.016 2.217 1.163) 4.732 2.053 ( -2.713 -1.028 4.689) 5.514 2.128 ( -0.045 1.834 3.242) 3.725 2.362 ( -0.181 -2.949 0.768) 3.053 2.434 ( -3.977 0.357 -2.237) 4.577 2.497 ( -2.161 0.434 2.981) 3.707 2.520 ( 1.029 1.314 -2.802) 3.262 2.653 ( 0.154 0.668 -8.318) 8.346 2.833 ( -4.911 -2.242 -0.727) 5.447 3.011 ( 1.302 -2.576 -5.760) 6.443 3.058 ( -3.570 -2.596 6.554) 7.902 3.145 ( 1.934 -0.762 -1.685) 2.676 3.209 ( -4.074 1.328 4.190) 5.993 3.308 ( -3.407 -1.132 4.055) 5.416 3.336 ( -2.118 -2.768 2.998) 4.598 3.485 ( -4.819 -0.370 -1.328) 5.012 3.651 ( 3.958 -0.967 -0.137) 4.077 3.681 ( 1.530 -0.005 -1.099) 1.883 3.780 ( 8.658 3.171 2.630) 9.589 3.920 ( -5.202 0.083 -5.884) 7.854 4.114 ( -4.515 -1.968 3.530) 6.060 4.180 ( -1.431 -0.728 -0.842) 1.814 4.245 ( -0.739 2.571 1.174) 2.922 4.376 ( 1.103 -0.073 -1.595) 1.940 4.417 ( 1.902 2.268 -0.938) 3.105 4.481 ( -2.501 0.189 -0.570) 2.573 4.700 ( 0.849 6.042 -0.961) 6.177 4.876 ( 5.962 -5.450 0.166) 8.079 4.913 ( 2.937 -1.431 -0.176) 3.272 5.478 ( 9.244 -2.050 1.582) 9.600 5.720 ( 2.139 4.223 0.318) 4.745 5.937 ( -0.258 3.239 -3.237) 4.587 5.950 ( 0.406 1.436 -1.793) 2.332 7.047 ( 0.214 -1.283 0.794) 1.524 7.118 ( 0.037 0.522 0.268) 0.588 7.183 ( -2.517 -1.084 -0.283) 2.755 7.228 ( -1.609 -0.451 -0.818) 1.860 8.059 ( -0.991 -0.636 0.360) 1.231 8.075 ( -1.519 -1.135 0.112) 1.899 9.238 ( 2.640 1.667 -1.025) 3.286 9.255 ( 2.250 2.263 -0.787) 3.287 10.470 ( -0.751 -0.157 3.523) 3.606 10.932 ( -0.830 -0.985 -0.873) 1.556 11.654 ( 1.808 0.166 1.268) 2.215 11.709 ( 0.524 1.594 1.054) 1.982 11.816 ( 1.681 -0.470 -0.219) 1.759 11.864 ( 0.493 1.439 -0.687) 1.669 12.602 ( -0.184 -0.171 0.165) 0.301 12.638 ( -0.387 -0.182 -0.250) 0.496 14.183 ( 0.616 -0.441 0.171) 0.777 14.212 ( -0.373 -0.092 -0.166) 0.419 14.221 ( -0.367 0.101 0.065) 0.386 14.240 ( -0.336 0.197 -0.154) 0.419 24.400 ( -0.078 -0.115 0.125) 0.187 24.423 ( 0.068 -0.156 -0.098) 0.197 26.539 ( -2.599 -1.097 2.983) 4.105 26.630 ( 3.120 -0.892 3.458) 4.742 26.898 ( -0.925 -3.720 1.037) 3.971 27.121 ( -0.582 1.519 -0.809) 1.817 27.188 ( -1.184 -0.874 0.679) 1.621 27.325 ( -11.091 1.060 -1.789) 11.284 27.534 ( -0.552 -0.182 -3.020) 3.075 27.842 ( 9.261 -3.541 -8.237) 12.890 28.252 ( -1.718 0.532 -1.901) 2.617 28.316 ( 5.837 5.637 -3.696) 8.917 ======================= Grid point 100 (38/65) ======================= q-point: (-0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.032 ( -10.727 -3.134 11.865) 16.299 1.139 ( -11.199 -5.528 7.327) 14.480 1.468 ( 3.799 -2.861 -0.204) 4.761 1.669 ( -1.064 0.583 -2.514) 2.791 1.747 ( -12.142 2.374 8.862) 15.218 1.856 ( 1.588 -2.629 -0.136) 3.074 1.927 ( -5.283 0.553 2.869) 6.037 2.121 ( 1.317 3.237 2.391) 4.235 2.136 ( 6.260 -7.010 5.229) 10.755 2.193 ( -1.794 -0.016 4.440) 4.788 2.338 ( -0.794 1.214 -3.105) 3.427 2.388 ( -3.982 -1.024 3.040) 5.113 2.466 ( -0.880 1.353 -3.572) 3.920 2.544 ( -0.923 -0.974 1.020) 1.686 2.564 ( 0.189 1.105 -0.931) 1.457 2.784 ( 0.865 -1.074 -1.834) 2.295 2.875 ( 0.054 0.823 -8.627) 8.667 3.039 ( -4.156 -0.981 -2.830) 5.123 3.172 ( -4.149 -0.057 2.300) 4.744 3.241 ( -2.514 -2.152 4.999) 5.995 3.331 ( -0.190 -1.799 2.586) 3.156 3.401 ( -0.914 -3.175 2.784) 4.320 3.425 ( -5.299 0.749 1.563) 5.575 3.613 ( -0.953 -2.067 -3.697) 4.342 3.687 ( 2.727 -0.824 -1.348) 3.152 3.790 ( -3.103 0.496 -4.725) 5.675 3.923 ( 9.416 1.593 3.608) 10.208 4.058 ( -7.835 1.023 -0.949) 7.958 4.188 ( -1.388 1.852 0.324) 2.337 4.321 ( 1.606 0.015 2.356) 2.852 4.357 ( 2.601 -2.174 0.577) 3.439 4.403 ( -0.482 -1.042 -0.283) 1.182 4.439 ( -1.086 2.524 -2.268) 3.563 4.688 ( 0.902 1.645 -3.029) 3.563 4.889 ( -2.936 1.467 0.661) 3.348 4.965 ( 10.903 -3.117 -0.403) 11.347 5.580 ( 8.963 -1.496 1.855) 9.274 5.727 ( 1.277 -0.511 -2.368) 2.738 5.919 ( 0.132 7.388 -1.628) 7.567 5.944 ( 1.959 2.164 -0.871) 3.046 7.053 ( -0.308 -0.875 0.695) 1.159 7.105 ( -1.958 -0.329 -0.913) 2.185 7.167 ( -0.397 -0.729 0.507) 0.972 7.200 ( -1.538 -0.131 -0.629) 1.667 8.051 ( -1.250 -0.951 0.298) 1.599 8.057 ( -1.821 -0.918 0.070) 2.041 9.255 ( 3.017 1.886 -0.706) 3.627 9.273 ( 2.490 2.080 -0.717) 3.322 10.547 ( -0.520 -0.033 5.758) 5.782 10.892 ( -0.681 -1.186 -2.396) 2.758 11.702 ( 2.159 0.089 2.053) 2.980 11.748 ( 0.491 1.659 1.990) 2.637 11.819 ( 1.494 -0.345 -0.906) 1.781 11.869 ( 1.125 1.745 -0.582) 2.156 12.602 ( -0.210 -0.242 0.232) 0.395 12.627 ( -0.489 -0.196 -0.428) 0.679 14.191 ( 0.819 -0.238 0.201) 0.877 14.205 ( -0.481 0.095 -0.261) 0.555 14.219 ( -0.531 -0.083 0.113) 0.549 14.234 ( -0.364 -0.099 -0.213) 0.434 24.402 ( -0.051 -0.142 0.199) 0.250 24.420 ( -0.016 -0.122 -0.235) 0.265 26.546 ( -4.224 -4.503 2.441) 6.639 26.675 ( 1.702 -8.522 1.278) 8.784 26.922 ( -0.646 0.752 3.799) 3.926 27.093 ( -3.574 2.669 -1.678) 4.765 27.191 ( -1.946 0.181 1.567) 2.505 27.227 ( -6.906 1.312 -0.749) 7.070 27.472 ( 0.748 1.088 -4.918) 5.092 27.666 ( -0.422 -1.207 -13.601) 13.661 28.212 ( -1.626 1.447 -1.461) 2.621 28.331 ( 8.530 2.626 -3.879) 9.731 ======================= Grid point 101 (39/65) ======================= q-point: (-0.12 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.125 ( -10.099 -1.213 10.853) 14.874 1.181 ( -10.256 -0.382 9.646) 14.084 1.485 ( 5.988 0.737 -1.892) 6.323 1.559 ( 0.769 -2.619 -7.463) 7.947 1.779 ( -11.521 7.336 -0.511) 13.668 1.923 ( 7.838 -6.009 4.699) 10.937 2.006 ( -8.448 -0.122 13.791) 16.173 2.153 ( 0.006 0.710 1.147) 1.349 2.226 ( 3.136 -3.509 1.793) 5.036 2.233 ( 1.420 -3.439 3.196) 4.905 2.336 ( 2.888 0.961 -0.023) 3.044 2.395 ( -0.562 1.659 -2.127) 2.755 2.465 ( -0.118 -0.579 5.870) 5.899 2.533 ( 0.004 -2.563 1.614) 3.029 2.572 ( -2.680 -0.271 0.843) 2.823 2.739 ( -1.786 2.447 -6.530) 7.198 2.786 ( 6.917 0.088 -2.201) 7.260 2.907 ( -2.892 -2.806 -8.402) 9.318 3.151 ( -7.283 1.705 1.551) 7.639 3.291 ( -1.823 -0.082 2.273) 2.915 3.352 ( 2.680 -2.550 0.024) 3.699 3.378 ( -2.374 0.488 0.644) 2.507 3.469 ( -3.140 -1.513 4.491) 5.685 3.547 ( -2.474 -1.271 -0.327) 2.801 3.629 ( -5.109 1.205 -4.173) 6.706 3.735 ( 4.081 -2.944 -1.702) 5.312 3.976 ( -8.852 3.133 -0.924) 9.435 4.072 ( 7.808 -0.394 3.122) 8.418 4.194 ( -0.958 2.416 1.180) 2.854 4.291 ( -2.184 -2.174 -2.166) 3.767 4.332 ( 0.389 -2.301 -1.225) 2.636 4.386 ( 0.976 0.444 -2.194) 2.442 4.515 ( 1.302 2.781 3.487) 4.646 4.648 ( 2.381 0.066 -2.990) 3.823 4.850 ( -7.564 3.270 -1.375) 8.355 5.042 ( 12.506 -4.744 0.306) 13.379 5.654 ( 4.451 -1.060 0.337) 4.587 5.677 ( 0.420 0.125 -3.435) 3.463 5.944 ( 1.503 5.304 0.140) 5.515 5.974 ( 2.938 2.145 0.300) 3.650 7.048 ( -2.620 0.483 -0.358) 2.688 7.071 ( -1.523 -0.484 -0.361) 1.638 7.176 ( 0.070 -0.389 0.327) 0.513 7.191 ( 1.444 -0.933 0.657) 1.840 8.039 ( -1.663 -0.657 0.131) 1.793 8.043 ( -0.959 -0.848 0.374) 1.333 9.282 ( 2.880 1.495 -0.194) 3.250 9.288 ( 1.966 1.567 -0.798) 2.638 10.644 ( -0.432 -0.075 5.844) 5.861 10.830 ( -0.103 -0.919 -3.795) 3.906 11.752 ( 1.481 -0.123 1.858) 2.379 11.788 ( -0.368 1.482 0.528) 1.616 11.817 ( 2.024 0.055 0.213) 2.036 11.871 ( 1.011 1.169 -1.217) 1.968 12.604 ( -0.133 -0.224 0.353) 0.439 12.615 ( -0.425 -0.138 -0.425) 0.617 14.196 ( -0.449 0.365 -0.273) 0.639 14.201 ( 0.745 -0.203 0.163) 0.789 14.216 ( -0.626 -0.121 0.173) 0.661 14.227 ( -0.193 -0.287 -0.134) 0.371 24.405 ( 0.030 -0.140 0.273) 0.308 24.414 ( -0.108 -0.117 -0.326) 0.363 26.505 ( -6.400 -4.852 0.863) 8.078 26.610 ( -3.346 -9.034 -2.675) 9.998 27.017 ( -0.211 2.471 5.730) 6.244 27.052 ( -5.204 4.358 0.360) 6.797 27.202 ( -1.841 0.306 1.994) 2.731 27.219 ( -1.156 0.757 3.194) 3.480 27.391 ( 0.768 1.269 -5.804) 5.990 27.453 ( -0.662 -1.847 -8.182) 8.414 28.192 ( -1.803 2.138 -0.291) 2.812 28.340 ( 7.506 0.687 -3.979) 8.523 ======================= Grid point 106 (40/65) ======================= q-point: (-0.50 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.090 ( -0.000 -5.648 6.369) 8.513 1.261 ( 0.000 -11.957 6.139) 13.441 1.309 ( -0.000 -6.071 3.528) 7.022 1.724 ( -0.000 0.465 2.627) 2.667 1.744 ( 0.000 -4.403 -0.262) 4.411 1.925 ( -0.000 7.267 3.569) 8.096 1.992 ( -0.000 1.872 0.822) 2.044 1.996 ( 0.000 -1.215 -2.777) 3.031 2.065 ( 0.000 -1.139 0.778) 1.379 2.136 ( -0.000 1.842 3.438) 3.900 2.364 ( 0.000 -1.734 0.125) 1.739 2.472 ( 0.000 3.939 0.169) 3.943 2.501 ( 0.000 1.769 -0.861) 1.967 2.534 ( 0.000 -2.785 1.154) 3.015 2.652 ( 0.000 0.998 -8.282) 8.342 2.935 ( 0.000 -0.568 -1.758) 1.847 2.935 ( -0.000 -4.871 -5.331) 7.222 3.088 ( -0.000 -4.582 10.404) 11.369 3.122 ( 0.000 1.460 -4.251) 4.495 3.256 ( -0.000 1.172 5.487) 5.611 3.345 ( 0.000 -3.966 4.106) 5.709 3.361 ( -0.000 -0.996 -1.067) 1.460 3.550 ( 0.000 -0.970 0.989) 1.385 3.578 ( -0.000 0.291 -2.624) 2.640 3.671 ( 0.000 -0.047 -0.617) 0.619 3.698 ( 0.000 3.555 2.935) 4.610 3.977 ( 0.000 -1.444 -5.233) 5.429 4.137 ( 0.000 -1.836 4.694) 5.040 4.211 ( 0.000 0.036 -3.099) 3.099 4.254 ( 0.000 1.253 0.960) 1.578 4.372 ( -0.000 7.072 -3.638) 7.953 4.381 ( 0.000 -1.217 0.779) 1.445 4.499 ( 0.000 0.172 -0.661) 0.683 4.696 ( 0.000 7.140 -0.484) 7.157 4.798 ( 0.000 -9.342 0.502) 9.356 4.910 ( 0.000 -1.331 0.104) 1.335 5.393 ( 0.000 -1.153 1.948) 2.264 5.702 ( 0.000 4.058 0.666) 4.112 5.941 ( 0.000 2.132 -2.827) 3.541 5.946 ( 0.000 2.659 -2.677) 3.773 7.045 ( 0.000 -1.168 1.119) 1.618 7.116 ( 0.000 0.098 0.592) 0.599 7.209 ( -0.000 -1.593 -0.649) 1.720 7.242 ( 0.000 -0.101 -0.909) 0.914 8.068 ( 0.000 -0.597 0.374) 0.705 8.088 ( 0.000 -1.231 0.089) 1.235 9.215 ( 0.000 1.769 -0.951) 2.008 9.235 ( 0.000 2.634 -0.833) 2.763 10.477 ( 0.000 -0.134 3.439) 3.441 10.940 ( 0.000 -1.125 -0.900) 1.440 11.638 ( 0.000 0.110 1.237) 1.242 11.704 ( 0.000 1.779 1.124) 2.105 11.801 ( 0.000 -0.433 -0.147) 0.457 11.860 ( 0.000 1.349 -0.794) 1.566 12.603 ( 0.000 -0.185 0.169) 0.251 12.641 ( 0.000 -0.171 -0.246) 0.300 14.178 ( 0.000 -0.627 0.197) 0.657 14.215 ( 0.000 -0.129 -0.135) 0.187 14.224 ( 0.000 0.209 0.036) 0.212 14.243 ( 0.000 0.321 -0.186) 0.371 24.401 ( 0.000 -0.122 0.119) 0.171 24.422 ( 0.000 -0.195 -0.082) 0.211 26.581 ( -0.000 -1.342 3.382) 3.639 26.583 ( 0.000 -0.067 3.578) 3.578 26.904 ( 0.000 -4.072 0.841) 4.158 27.125 ( 0.000 1.226 -0.250) 1.251 27.198 ( 0.000 -0.784 0.782) 1.107 27.445 ( 0.000 8.156 -1.929) 8.381 27.589 ( 0.000 -8.804 -4.965) 10.107 27.685 ( 0.000 -2.957 -4.268) 5.193 28.268 ( 0.000 0.855 -2.092) 2.260 28.268 ( 0.000 6.106 -4.322) 7.481 ======================= Grid point 108 (41/65) ======================= q-point: (-0.38 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.175 ( -5.235 -2.840 8.720) 10.559 1.278 ( -6.422 -7.836 6.275) 11.917 1.391 ( 5.365 -5.673 3.574) 8.587 1.680 ( -2.610 -3.519 -1.321) 4.576 1.816 ( 1.663 -2.300 -0.634) 2.908 1.930 ( 2.578 -0.644 1.464) 3.034 1.989 ( -9.047 3.563 5.188) 11.021 2.023 ( 1.841 -2.037 1.775) 3.269 2.109 ( 2.814 2.328 2.886) 4.655 2.219 ( -0.470 3.353 4.638) 5.742 2.348 ( -0.294 3.497 -2.396) 4.250 2.470 ( 0.011 1.500 -3.422) 3.737 2.502 ( -6.245 0.861 3.343) 7.135 2.559 ( -0.628 -0.576 -2.111) 2.277 2.565 ( 0.185 -0.149 3.280) 3.289 2.787 ( -0.734 -3.305 -6.661) 7.472 2.881 ( -0.496 -0.561 -4.925) 4.981 3.060 ( 0.955 -0.893 -4.962) 5.132 3.228 ( -2.416 -2.125 7.577) 8.232 3.287 ( -2.429 -1.954 1.205) 3.342 3.346 ( -1.676 -3.133 0.534) 3.593 3.390 ( 2.119 -5.000 2.667) 6.050 3.505 ( -4.823 0.268 -0.265) 4.838 3.597 ( 4.908 -1.212 -0.554) 5.085 3.652 ( -0.877 -0.461 -1.164) 1.529 3.789 ( 5.281 2.289 3.445) 6.707 3.855 ( -3.236 -0.558 -5.896) 6.749 4.155 ( -3.061 1.729 -2.163) 4.127 4.216 ( -1.815 -0.208 4.101) 4.489 4.285 ( 3.105 0.646 2.535) 4.060 4.329 ( -1.041 2.706 -3.382) 4.455 4.378 ( 2.444 -1.316 -1.248) 3.043 4.469 ( -0.905 -0.660 -2.301) 2.559 4.686 ( -0.460 2.277 -2.622) 3.503 4.794 ( 6.088 -6.851 0.860) 9.205 4.949 ( -1.706 5.385 2.479) 6.169 5.456 ( 4.500 -0.617 3.360) 5.650 5.714 ( 0.339 -0.766 -0.571) 1.013 5.910 ( 0.799 5.282 -2.686) 5.979 5.928 ( 0.054 5.754 -1.852) 6.045 7.054 ( 0.010 -2.415 0.959) 2.598 7.116 ( 0.142 -1.910 -0.114) 1.919 7.188 ( -1.404 0.100 -0.512) 1.498 7.223 ( -0.801 0.728 -0.956) 1.444 8.066 ( -0.497 -1.165 0.202) 1.283 8.079 ( -0.724 -1.145 -0.070) 1.357 9.218 ( 1.246 2.494 -0.480) 2.829 9.241 ( 1.149 2.916 -0.630) 3.197 10.556 ( -0.396 -0.082 5.759) 5.773 10.901 ( -0.306 -1.650 -2.646) 3.134 11.674 ( 0.977 0.330 2.198) 2.428 11.741 ( 0.242 1.473 2.042) 2.530 11.802 ( 0.530 0.343 -0.251) 0.679 11.854 ( 0.509 1.826 -0.991) 2.139 12.605 ( -0.087 -0.317 0.210) 0.391 12.633 ( -0.203 -0.224 -0.456) 0.547 14.181 ( 0.350 -0.482 0.265) 0.651 14.211 ( -0.242 0.062 -0.204) 0.323 14.225 ( -0.160 -0.003 0.043) 0.166 14.238 ( -0.154 -0.015 -0.332) 0.366 24.403 ( -0.041 -0.160 0.184) 0.248 24.420 ( 0.024 -0.105 -0.167) 0.199 26.603 ( -2.773 -5.853 3.524) 7.373 26.643 ( 2.087 -7.361 2.893) 8.180 26.923 ( 0.174 0.085 2.592) 2.599 27.122 ( -0.595 0.979 -0.547) 1.270 27.216 ( -0.815 0.208 1.868) 2.049 27.373 ( -8.727 2.026 -4.130) 9.865 27.462 ( 0.211 -0.367 -5.066) 5.083 27.610 ( 5.925 -0.196 -9.412) 11.124 28.224 ( 2.921 3.363 -4.106) 6.059 28.235 ( -0.270 2.354 -2.150) 3.199 ======================= Grid point 109 (42/65) ======================= q-point: (-0.25 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.267 ( -5.120 -0.421 7.796) 9.337 1.313 ( -5.839 -3.785 7.183) 10.001 1.413 ( 1.110 -1.452 -2.055) 2.750 1.579 ( -2.942 -4.813 -7.245) 9.182 1.778 ( 7.560 -9.630 1.628) 12.351 1.975 ( -8.891 3.951 0.501) 9.742 2.080 ( -0.607 3.597 9.278) 9.969 2.108 ( 5.519 -2.213 4.051) 7.195 2.175 ( -0.942 2.904 1.806) 3.547 2.295 ( -0.443 1.538 2.552) 3.012 2.303 ( -2.218 3.794 -3.490) 5.612 2.409 ( -0.048 2.287 -4.300) 4.871 2.524 ( -4.134 -0.822 4.860) 6.433 2.550 ( -3.975 -3.455 4.877) 7.178 2.613 ( -1.786 -0.750 1.677) 2.562 2.692 ( 3.228 -1.129 -3.225) 4.701 2.778 ( -2.642 1.262 -5.031) 5.821 2.930 ( 0.312 -2.953 -10.099) 10.527 3.247 ( -4.236 -0.408 1.544) 4.527 3.280 ( 0.301 -4.838 -1.738) 5.149 3.345 ( -0.650 -1.964 2.833) 3.508 3.395 ( 0.746 -2.553 -0.598) 2.726 3.511 ( -1.218 -1.589 3.534) 4.062 3.599 ( -3.048 -1.493 0.305) 3.408 3.626 ( 3.757 -1.289 -1.634) 4.295 3.739 ( -3.638 0.075 -4.299) 5.632 3.918 ( 8.610 -0.282 3.973) 9.487 4.105 ( -5.405 3.671 -1.375) 6.677 4.230 ( -2.859 1.454 1.070) 3.382 4.275 ( 1.156 -0.501 -3.008) 3.262 4.341 ( 1.316 -1.497 -0.730) 2.122 4.401 ( -2.410 -1.269 -2.791) 3.900 4.446 ( 5.644 1.347 5.616) 8.075 4.637 ( -0.892 1.164 -3.141) 3.467 4.851 ( 9.419 -5.557 1.231) 11.005 4.975 ( -6.210 6.483 0.643) 9.000 5.558 ( 5.569 -0.523 3.381) 6.536 5.684 ( -0.943 -1.011 -1.775) 2.250 5.919 ( 3.222 5.042 -1.297) 6.122 5.936 ( -0.161 6.984 -0.769) 7.028 7.058 ( 0.679 -2.787 0.718) 2.957 7.098 ( -0.730 -1.697 -0.699) 1.975 7.174 ( -0.929 -0.032 0.140) 0.940 7.204 ( -1.570 1.312 -0.767) 2.185 8.057 ( -0.672 -1.456 0.092) 1.606 8.064 ( -1.096 -1.068 -0.163) 1.539 9.241 ( 1.806 2.645 0.173) 3.207 9.257 ( 1.545 2.878 -0.466) 3.300 10.655 ( -0.725 -0.179 6.220) 6.264 10.832 ( -0.119 -1.547 -4.127) 4.409 11.726 ( 1.406 0.323 2.377) 2.781 11.788 ( 1.044 0.604 1.821) 2.184 11.798 ( -0.463 1.531 -0.523) 1.682 11.852 ( 1.164 1.912 -1.296) 2.587 12.606 ( -0.098 -0.374 0.295) 0.486 12.622 ( -0.318 -0.229 -0.496) 0.632 14.188 ( 0.640 -0.332 0.304) 0.782 14.205 ( -0.484 0.304 -0.270) 0.632 14.224 ( -0.227 -0.208 0.110) 0.327 14.231 ( -0.196 -0.262 -0.301) 0.444 24.405 ( -0.044 -0.183 0.255) 0.317 24.415 ( -0.069 -0.080 -0.268) 0.288 26.597 ( -3.922 -8.506 2.868) 9.796 26.631 ( -0.384 -11.599 0.294) 11.610 26.995 ( 1.868 2.122 4.018) 4.912 27.107 ( -1.201 1.671 -0.888) 2.241 27.249 ( -2.252 1.232 2.477) 3.567 27.270 ( -5.084 1.511 -0.740) 5.355 27.379 ( 0.575 1.230 -5.513) 5.677 27.455 ( 0.804 0.429 -10.630) 10.669 28.217 ( 1.202 3.012 -0.914) 3.370 28.223 ( 3.469 2.179 -1.883) 4.509 ======================= Grid point 110 (43/65) ======================= q-point: (-0.12 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.355 ( 5.063 -3.484 -7.155) 9.432 1.355 ( -5.549 2.643 7.155) 9.432 1.391 ( 1.914 -4.420 -8.321) 9.615 1.391 ( -4.785 -0.553 8.321) 9.615 1.874 ( -13.550 4.948 -3.707) 14.894 1.874 ( 11.060 -9.261 3.707) 14.894 2.180 ( 0.071 1.043 -0.846) 1.345 2.180 ( 0.868 0.583 0.846) 1.345 2.231 ( 1.078 0.466 -6.199) 6.309 2.231 ( -0.136 1.167 6.199) 6.309 2.343 ( -1.097 0.918 -3.822) 4.080 2.343 ( 1.343 -0.491 3.822) 4.080 2.557 ( -3.707 -1.136 -1.716) 4.240 2.557 ( 0.870 -3.778 1.716) 4.240 2.676 ( -1.449 0.705 -8.807) 8.953 2.676 ( 1.335 -0.903 8.807) 8.953 2.731 ( -2.367 -0.290 -5.577) 6.066 2.731 ( 0.933 -2.195 5.577) 6.066 3.241 ( 3.904 -3.935 -1.928) 5.869 3.241 ( -5.360 1.414 1.928) 5.869 3.373 ( 0.060 -0.114 -1.732) 1.737 3.373 ( -0.128 -0.005 1.732) 1.737 3.551 ( -1.236 -2.711 -2.616) 3.965 3.551 ( -1.730 -2.426 2.616) 3.965 3.651 ( 0.398 -0.880 -2.141) 2.349 3.651 ( -0.961 -0.096 2.141) 2.349 4.042 ( -6.918 5.037 -2.453) 8.902 4.042 ( 7.821 -3.473 2.453) 8.902 4.242 ( 2.114 -1.141 -1.899) 3.062 4.242 ( -2.045 1.261 1.899) 3.062 4.339 ( 0.045 -1.081 -1.820) 2.117 4.339 ( -0.959 -0.502 1.820) 2.117 4.578 ( -0.207 2.196 -3.882) 4.465 4.578 ( 2.005 0.919 3.882) 4.465 4.929 ( -6.369 4.174 -1.217) 7.712 4.929 ( 6.799 -3.429 1.217) 7.712 5.639 ( -1.915 1.857 -2.054) 3.367 5.639 ( 2.566 -0.730 2.054) 3.367 5.961 ( 2.249 4.043 -0.367) 4.640 5.961 ( 2.377 3.969 0.367) 4.640 7.067 ( -1.998 -0.304 -0.812) 2.178 7.067 ( 0.736 -1.882 0.812) 2.178 7.182 ( -1.593 0.813 -0.745) 1.937 7.182 ( 1.500 -0.974 0.745) 1.937 8.047 ( -0.989 -0.917 -0.139) 1.355 8.047 ( -0.300 -1.314 0.139) 1.355 9.274 ( 1.003 2.395 -0.440) 2.633 9.274 ( 1.573 2.066 0.440) 2.633 10.746 ( 0.282 -0.992 -5.265) 5.365 10.746 ( -1.000 -0.251 5.265) 5.365 11.774 ( -0.276 0.865 -1.814) 2.028 11.774 ( 0.888 0.193 1.814) 2.028 11.841 ( 0.834 1.335 -2.042) 2.578 11.841 ( 0.739 1.390 2.042) 2.578 12.610 ( -0.294 -0.177 -0.411) 0.536 12.610 ( -0.006 -0.343 0.411) 0.536 14.198 ( -0.560 0.529 -0.289) 0.822 14.198 ( 0.738 -0.220 0.289) 0.822 14.223 ( -0.029 -0.452 -0.220) 0.504 14.223 ( -0.378 -0.251 0.220) 0.504 24.409 ( -0.149 -0.079 -0.304) 0.348 24.409 ( 0.006 -0.168 0.304) 0.348 26.554 ( -2.089 -8.786 -1.605) 9.172 26.554 ( -6.564 -6.202 1.605) 9.172 27.087 ( -0.899 3.051 -2.233) 3.887 27.087 ( 3.092 0.747 2.233) 3.887 27.261 ( -0.626 0.078 -2.840) 2.909 27.261 ( 0.380 -0.503 2.840) 2.909 27.336 ( 0.956 -0.378 -2.906) 3.082 27.336 ( -0.805 0.639 2.906) 3.082 28.237 ( 5.365 -0.018 -1.734) 5.638 28.237 ( -2.698 4.637 1.734) 5.638 ======================= Grid point 117 (44/65) ======================= q-point: (-0.38 0.62 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.291 ( 0.000 -1.960 3.256) 3.801 1.380 ( 0.000 -4.197 4.711) 6.309 1.409 ( 0.000 -3.148 3.982) 5.077 1.638 ( 0.000 -4.993 -1.023) 5.097 1.689 ( 0.000 -11.587 -7.641) 13.880 2.024 ( -0.000 4.237 7.192) 8.347 2.036 ( 0.000 -0.541 1.398) 1.499 2.135 ( -0.000 1.534 4.526) 4.779 2.167 ( -0.000 3.322 4.250) 5.394 2.284 ( -0.000 2.898 0.238) 2.908 2.346 ( -0.000 7.707 -0.983) 7.769 2.402 ( -0.000 2.131 -5.249) 5.666 2.547 ( -0.000 1.185 0.856) 1.462 2.611 ( 0.000 -3.714 1.059) 3.862 2.616 ( -0.000 0.716 3.302) 3.378 2.685 ( 0.000 -2.594 1.068) 2.805 2.811 ( 0.000 -0.201 -3.978) 3.984 2.915 ( 0.000 -2.540 -10.810) 11.105 3.285 ( 0.000 -5.356 -0.670) 5.398 3.310 ( 0.000 -3.785 -1.809) 4.195 3.331 ( 0.000 -2.532 2.738) 3.729 3.373 ( 0.000 -4.669 1.828) 5.014 3.518 ( 0.000 -3.482 0.479) 3.515 3.585 ( -0.000 1.147 0.720) 1.355 3.641 ( 0.000 -1.292 -1.050) 1.665 3.776 ( 0.000 -0.534 -3.807) 3.844 3.830 ( -0.000 0.198 3.439) 3.444 4.147 ( -0.000 2.165 -1.389) 2.572 4.260 ( -0.000 4.655 -2.826) 5.445 4.287 ( 0.000 -5.651 1.833) 5.941 4.308 ( -0.000 5.269 -2.510) 5.837 4.386 ( 0.000 -1.445 5.617) 5.800 4.424 ( 0.000 -1.992 -2.237) 2.996 4.655 ( -0.000 2.737 -2.775) 3.897 4.758 ( 0.000 -6.935 2.144) 7.259 5.033 ( -0.000 8.077 1.858) 8.288 5.506 ( -0.000 0.185 4.483) 4.487 5.695 ( 0.000 -2.447 -0.458) 2.489 5.887 ( -0.000 7.258 -2.665) 7.732 5.939 ( -0.000 7.190 -0.872) 7.242 7.051 ( 0.000 -3.746 0.492) 3.779 7.097 ( 0.000 -3.445 -0.397) 3.468 7.194 ( -0.000 1.895 -0.232) 1.909 7.216 ( -0.000 1.126 -0.856) 1.414 8.063 ( 0.000 -1.716 -0.011) 1.716 8.073 ( 0.000 -1.222 -0.281) 1.253 9.226 ( -0.000 3.161 0.312) 3.177 9.243 ( -0.000 3.477 -0.296) 3.490 10.662 ( -0.000 -0.233 6.319) 6.323 10.833 ( 0.000 -1.803 -4.260) 4.626 11.713 ( -0.000 0.554 2.519) 2.580 11.779 ( -0.000 0.168 1.467) 1.477 11.804 ( -0.000 2.158 0.312) 2.180 11.840 ( -0.000 2.218 -1.517) 2.687 12.607 ( 0.000 -0.434 0.272) 0.512 12.624 ( 0.000 -0.265 -0.524) 0.587 14.182 ( 0.000 -0.422 0.335) 0.539 14.210 ( -0.000 0.258 -0.199) 0.326 14.225 ( 0.000 -0.299 -0.037) 0.301 14.233 ( 0.000 -0.159 -0.303) 0.342 24.406 ( 0.000 -0.185 0.253) 0.314 24.416 ( 0.000 -0.042 -0.228) 0.232 26.619 ( 0.000 -11.495 1.344) 11.573 26.644 ( 0.000 -11.282 3.955) 11.955 26.977 ( -0.000 2.547 2.547) 3.602 27.114 ( -0.000 0.426 -1.242) 1.313 27.268 ( -0.000 0.842 3.538) 3.637 27.330 ( 0.000 -1.085 -3.700) 3.856 27.377 ( -0.000 3.126 -5.928) 6.702 27.434 ( -0.000 2.644 -9.389) 9.754 28.168 ( -0.000 1.753 -1.997) 2.657 28.231 ( -0.000 4.478 -0.346) 4.492 ======================= Grid point 119 (45/65) ======================= q-point: (-0.25 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.261 ( 3.208 -5.369 -5.558) 8.367 1.390 ( -0.293 -6.226 -5.872) 8.564 1.456 ( -4.426 1.449 3.382) 5.756 1.490 ( -6.683 -5.033 1.925) 8.585 1.684 ( 10.408 -8.049 2.289) 13.355 2.021 ( -3.264 1.451 -1.843) 4.020 2.132 ( 1.301 3.772 1.363) 4.217 2.177 ( 1.550 0.518 -4.097) 4.411 2.251 ( -1.665 0.182 1.304) 2.123 2.272 ( -1.503 2.495 3.027) 4.201 2.325 ( -0.587 2.396 -3.239) 4.072 2.374 ( -2.528 5.386 -0.043) 5.950 2.553 ( -0.255 -2.960 -0.759) 3.066 2.577 ( 1.425 -0.736 -1.478) 2.181 2.648 ( -0.602 -1.940 1.932) 2.803 2.682 ( 0.408 -2.136 -11.733) 11.933 2.766 ( -1.349 3.718 -1.376) 4.187 2.784 ( -2.939 -3.793 9.618) 10.749 3.196 ( 0.827 -8.709 -2.606) 9.128 3.310 ( -2.315 -0.728 1.423) 2.813 3.347 ( 2.015 -2.388 0.792) 3.224 3.384 ( -0.184 -0.120 -0.011) 0.220 3.528 ( 0.724 -3.952 1.076) 4.159 3.574 ( 2.290 -2.984 -1.920) 4.223 3.594 ( -1.058 -3.466 -1.235) 3.829 3.739 ( -3.547 2.533 0.254) 4.366 3.906 ( 6.059 -3.773 3.030) 7.754 4.122 ( -1.918 3.201 -2.284) 4.375 4.219 ( 0.232 4.391 -3.990) 5.938 4.278 ( -1.875 -2.704 1.940) 3.820 4.317 ( 1.019 -0.074 0.625) 1.197 4.384 ( -1.910 -1.351 -0.380) 2.370 4.492 ( 3.953 -0.261 3.600) 5.353 4.621 ( -1.856 3.570 -1.323) 4.236 4.793 ( 4.982 -5.792 2.434) 8.018 5.071 ( -5.257 8.722 0.250) 10.187 5.596 ( 1.802 0.353 4.467) 4.830 5.674 ( -1.703 -0.434 -0.314) 1.785 5.898 ( 2.807 7.212 -1.474) 7.879 5.959 ( -0.181 5.815 -0.484) 5.837 7.043 ( 0.889 -3.459 0.365) 3.590 7.077 ( 0.620 -2.968 -0.231) 3.041 7.190 ( -1.823 1.102 -0.234) 2.144 7.207 ( -0.403 1.505 -0.784) 1.744 8.051 ( -0.142 -1.971 -0.147) 1.982 8.059 ( -0.384 -1.314 -0.420) 1.432 9.255 ( 0.629 3.160 0.820) 3.325 9.261 ( 0.429 3.721 0.022) 3.746 10.743 ( 0.079 -1.257 -5.340) 5.487 10.760 ( -0.506 -0.470 5.377) 5.421 11.759 ( 0.625 0.542 1.878) 2.052 11.781 ( -0.288 0.589 -0.913) 1.124 11.826 ( 0.574 2.327 -1.357) 2.754 11.836 ( 0.099 2.015 1.360) 2.433 12.610 ( -0.007 -0.474 0.355) 0.592 12.614 ( -0.127 -0.272 -0.476) 0.563 14.188 ( 0.340 -0.339 0.347) 0.593 14.206 ( -0.381 0.462 -0.203) 0.632 14.221 ( 0.155 -0.664 -0.200) 0.711 14.229 ( -0.154 -0.129 -0.014) 0.201 24.410 ( -0.041 -0.190 0.312) 0.368 24.411 ( -0.077 -0.037 -0.285) 0.298 26.570 ( -0.322 -11.414 -0.304) 11.423 26.641 ( -3.197 -12.407 3.970) 13.414 27.018 ( 3.341 0.927 -0.293) 3.479 27.082 ( 0.611 0.837 -3.081) 3.251 27.278 ( -1.528 1.363 -3.782) 4.301 27.282 ( -0.810 1.465 -5.891) 6.124 27.319 ( 0.980 0.534 0.017) 1.117 27.356 ( -1.154 0.729 4.601) 4.799 28.168 ( 2.403 0.601 -0.244) 2.489 28.269 ( -1.011 6.302 2.243) 6.765 ======================= Grid point 127 (46/65) ======================= q-point: (-0.25 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.072 ( 0.000 -9.071 -10.022) 13.518 1.166 ( 0.000 -15.629 -11.565) 19.442 1.535 ( -0.000 -0.097 1.574) 1.577 1.588 ( -0.000 3.354 4.532) 5.638 1.627 ( 0.000 -3.670 -0.214) 3.676 1.960 ( 0.000 -10.289 -14.475) 17.759 2.000 ( -0.000 3.536 -3.388) 4.897 2.147 ( -0.000 3.234 -0.654) 3.300 2.225 ( 0.000 -2.646 -2.770) 3.830 2.314 ( -0.000 3.991 0.440) 4.016 2.378 ( -0.000 2.973 3.852) 4.866 2.394 ( -0.000 3.694 -3.907) 5.377 2.455 ( -0.000 1.404 -6.788) 6.931 2.557 ( 0.000 -0.302 -0.975) 1.021 2.560 ( 0.000 -2.610 -0.849) 2.745 2.712 ( 0.000 -1.284 6.426) 6.553 2.812 ( -0.000 7.216 1.993) 7.486 2.906 ( 0.000 -4.769 5.200) 7.056 3.106 ( 0.000 -9.861 -1.329) 9.950 3.269 ( 0.000 -7.546 -1.989) 7.804 3.360 ( 0.000 -1.219 -2.309) 2.611 3.395 ( -0.000 2.234 -0.008) 2.234 3.470 ( 0.000 -3.990 -4.467) 5.989 3.567 ( 0.000 -2.689 3.923) 4.757 3.571 ( 0.000 -3.169 1.980) 3.737 3.789 ( -0.000 3.219 1.297) 3.471 3.894 ( 0.000 -7.953 2.093) 8.224 4.104 ( -0.000 4.665 -2.478) 5.282 4.174 ( -0.000 3.430 -2.945) 4.520 4.301 ( 0.000 -6.901 2.939) 7.501 4.347 ( -0.000 2.661 1.570) 3.090 4.396 ( -0.000 0.069 1.077) 1.079 4.491 ( -0.000 1.507 -2.203) 2.669 4.653 ( -0.000 3.488 2.052) 4.047 4.795 ( 0.000 -4.837 2.882) 5.631 5.142 ( -0.000 9.710 -0.035) 9.710 5.673 ( -0.000 0.907 4.759) 4.844 5.689 ( -0.000 0.674 0.799) 1.045 5.899 ( -0.000 7.623 -1.092) 7.700 5.975 ( -0.000 3.908 -0.552) 3.947 7.031 ( 0.000 -2.467 0.540) 2.526 7.061 ( 0.000 -2.720 0.357) 2.743 7.192 ( -0.000 0.617 -1.191) 1.341 7.202 ( -0.000 1.043 -0.547) 1.178 8.037 ( 0.000 -2.195 -0.277) 2.212 8.045 ( 0.000 -1.503 -0.568) 1.607 9.284 ( -0.000 4.147 0.464) 4.173 9.284 ( -0.000 3.055 1.032) 3.225 10.643 ( 0.000 -0.275 -5.751) 5.758 10.837 ( 0.000 -0.757 3.693) 3.770 11.766 ( -0.000 0.879 -1.376) 1.632 11.769 ( -0.000 1.180 -1.078) 1.599 11.826 ( -0.000 2.184 0.733) 2.304 11.866 ( -0.000 1.617 0.942) 1.871 12.605 ( 0.000 -0.286 -0.393) 0.486 12.614 ( 0.000 -0.504 0.390) 0.637 14.191 ( 0.000 -0.301 0.334) 0.450 14.208 ( -0.000 0.618 -0.144) 0.634 14.213 ( 0.000 -0.803 -0.178) 0.823 14.228 ( 0.000 -0.254 0.019) 0.255 24.406 ( 0.000 -0.034 -0.287) 0.289 24.414 ( 0.000 -0.175 0.334) 0.377 26.514 ( 0.000 -8.982 -0.558) 8.999 26.675 ( 0.000 -13.930 5.694) 15.049 26.956 ( 0.000 -0.698 -4.162) 4.220 27.009 ( 0.000 -0.192 -4.682) 4.686 27.203 ( 0.000 -0.227 -3.339) 3.347 27.204 ( 0.000 -0.100 -3.907) 3.909 27.387 ( -0.000 1.310 5.097) 5.263 27.467 ( 0.000 -1.690 7.572) 7.758 28.168 ( 0.000 -0.190 0.872) 0.892 28.367 ( -0.000 7.850 4.340) 8.969 ======================= Grid point 156 (47/65) ======================= q-point: ( 0.25 -0.75 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.397 ( 0.000 0.000 -5.922) 5.922 1.397 ( 0.000 0.000 -5.922) 5.922 1.428 ( 0.000 0.000 -2.303) 2.303 1.579 ( -0.000 -0.000 10.237) 10.237 1.579 ( -0.000 -0.000 10.237) 10.237 1.777 ( 0.000 0.000 -6.333) 6.333 2.093 ( 0.000 0.000 -4.616) 4.616 2.093 ( 0.000 0.000 -4.616) 4.616 2.219 ( 0.000 -0.000 -7.845) 7.845 2.219 ( 0.000 0.000 -7.845) 7.845 2.379 ( -0.000 -0.000 4.120) 4.120 2.526 ( 0.000 -0.000 -0.218) 0.218 2.526 ( -0.000 -0.000 -0.218) 0.218 2.612 ( 0.000 0.000 -5.892) 5.892 2.700 ( -0.000 -0.000 7.677) 7.677 2.700 ( -0.000 -0.000 7.677) 7.677 3.013 ( -0.000 -0.000 6.134) 6.134 3.079 ( -0.000 -0.000 0.875) 0.875 3.079 ( -0.000 -0.000 0.875) 0.875 3.222 ( 0.000 0.000 -9.515) 9.515 3.247 ( -0.000 -0.000 9.195) 9.195 3.445 ( 0.000 0.000 0.487) 0.487 3.445 ( 0.000 -0.000 0.487) 0.487 3.631 ( -0.000 -0.000 4.696) 4.696 3.634 ( 0.000 0.000 0.341) 0.341 3.634 ( -0.000 -0.000 0.341) 0.341 3.793 ( -0.000 -0.000 3.412) 3.412 4.136 ( -0.000 -0.000 0.824) 0.824 4.136 ( -0.000 -0.000 0.824) 0.824 4.291 ( 0.000 0.000 -3.992) 3.992 4.291 ( 0.000 0.000 -3.992) 3.992 4.420 ( -0.000 -0.000 2.094) 2.094 4.536 ( 0.000 0.000 -2.322) 2.322 4.536 ( 0.000 0.000 -2.322) 2.322 4.754 ( -0.000 -0.000 9.971) 9.971 5.223 ( 0.000 0.000 -4.220) 4.220 5.505 ( 0.000 0.000 -2.878) 2.878 5.505 ( 0.000 -0.000 -2.878) 2.878 6.054 ( 0.000 0.000 -0.596) 0.596 6.054 ( 0.000 0.000 -0.596) 0.596 6.996 ( 0.000 -0.000 0.920) 0.920 6.996 ( -0.000 -0.000 0.920) 0.920 7.279 ( 0.000 0.000 0.442) 0.442 7.279 ( 0.000 -0.000 0.442) 0.442 8.033 ( -0.000 -0.000 0.766) 0.766 8.080 ( -0.000 -0.000 1.146) 1.146 9.260 ( 0.000 0.000 -1.314) 1.314 9.269 ( 0.000 0.000 -2.040) 2.040 10.566 ( 0.000 0.000 -5.526) 5.526 10.862 ( -0.000 -0.000 3.471) 3.471 11.699 ( 0.000 0.000 -2.520) 2.520 11.699 ( 0.000 0.000 -2.520) 2.520 11.866 ( 0.000 -0.000 -0.478) 0.478 11.866 ( 0.000 -0.000 -0.478) 0.478 12.597 ( -0.000 -0.000 0.017) 0.017 12.632 ( -0.000 -0.000 0.609) 0.609 14.194 ( 0.000 -0.000 0.192) 0.192 14.194 ( -0.000 -0.000 0.192) 0.192 14.227 ( 0.000 -0.000 0.099) 0.099 14.227 ( -0.000 -0.000 0.099) 0.099 24.400 ( 0.000 0.000 -0.065) 0.065 24.425 ( -0.000 -0.000 0.248) 0.248 26.371 ( -0.000 -0.000 1.573) 1.573 26.371 ( -0.000 -0.000 1.573) 1.573 27.083 ( 0.000 0.000 -0.566) 0.566 27.083 ( -0.000 0.000 -0.566) 0.566 27.251 ( 0.000 0.000 -0.459) 0.459 27.251 ( -0.000 0.000 -0.459) 0.459 27.728 ( -0.000 -0.000 9.854) 9.854 27.728 ( -0.000 -0.000 9.854) 9.854 28.088 ( 0.000 0.000 -1.862) 1.862 28.310 ( 0.000 0.000 -0.587) 0.587 ======================= Grid point 159 (48/65) ======================= q-point: (-0.62 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.201 ( -12.320 -7.113 -4.849) 15.029 1.376 ( 0.911 0.526 -1.730) 2.024 1.392 ( 2.007 1.159 -1.094) 2.563 1.701 ( -0.062 -0.036 -0.814) 0.817 1.722 ( 1.362 0.786 4.468) 4.737 1.765 ( 2.252 1.300 8.531) 8.918 1.978 ( -3.606 -2.082 -6.422) 7.653 2.011 ( -3.011 -1.738 -2.848) 4.494 2.108 ( 0.240 0.139 -2.577) 2.591 2.117 ( -1.289 -0.744 -6.017) 6.198 2.430 ( -1.159 -0.669 2.325) 2.683 2.476 ( -3.098 -1.789 -3.070) 4.714 2.505 ( -0.197 -0.114 -0.166) 0.282 2.556 ( 2.042 1.179 -2.282) 3.282 2.804 ( -3.741 -2.160 7.826) 8.939 2.878 ( 3.593 2.075 8.063) 9.068 3.033 ( -0.823 -0.475 -9.782) 9.828 3.044 ( -4.352 -2.512 2.094) 5.444 3.073 ( -0.832 -0.481 -0.531) 1.098 3.174 ( 4.832 2.790 3.213) 6.439 3.311 ( -0.619 -0.357 -1.209) 1.405 3.405 ( -5.348 -3.088 1.441) 6.342 3.517 ( 3.403 1.965 2.507) 4.661 3.622 ( 0.482 0.279 -0.801) 0.976 3.628 ( 0.780 0.450 -3.296) 3.417 3.653 ( 0.664 0.383 0.600) 0.974 3.959 ( 0.771 0.445 11.460) 11.495 4.147 ( 0.084 0.049 0.059) 0.114 4.180 ( 4.137 2.388 2.174) 5.249 4.182 ( -4.485 -2.589 -3.310) 6.146 4.285 ( 4.080 2.355 -2.286) 5.236 4.448 ( -3.028 -1.748 -3.131) 4.693 4.454 ( -0.861 -0.497 2.427) 2.622 4.557 ( 5.362 3.096 -1.667) 6.412 4.885 ( -1.953 -1.127 6.227) 6.623 5.125 ( -3.396 -1.961 -4.701) 6.122 5.460 ( 1.882 1.087 -1.267) 2.516 5.506 ( 3.898 2.250 -1.339) 4.696 6.025 ( -1.099 -0.635 -1.742) 2.156 6.033 ( -0.035 -0.020 -1.929) 1.929 7.012 ( 0.268 0.155 1.416) 1.449 7.033 ( 1.866 1.077 1.355) 2.545 7.265 ( -2.701 -1.559 0.009) 3.119 7.282 ( -0.559 -0.323 -0.105) 0.654 8.047 ( 0.001 0.000 0.793) 0.793 8.095 ( -0.686 -0.396 0.862) 1.171 9.239 ( 0.568 0.328 -1.343) 1.495 9.240 ( 1.035 0.598 -1.841) 2.195 10.485 ( -0.330 -0.190 -3.485) 3.505 10.914 ( -0.031 -0.018 2.536) 2.537 11.654 ( -0.286 -0.165 -1.658) 1.690 11.676 ( 1.466 0.847 -1.718) 2.412 11.842 ( -1.063 -0.614 -0.692) 1.409 11.866 ( 0.979 0.565 -0.840) 1.409 12.598 ( -0.008 -0.005 0.137) 0.138 12.640 ( -0.104 -0.060 0.427) 0.444 14.190 ( -0.553 -0.319 0.189) 0.666 14.207 ( 0.687 0.397 0.229) 0.826 14.224 ( -0.355 -0.205 -0.001) 0.410 14.231 ( 0.233 0.134 0.137) 0.302 24.400 ( -0.048 -0.028 0.027) 0.062 24.427 ( -0.123 -0.071 0.121) 0.186 26.414 ( 1.150 0.664 2.472) 2.806 26.426 ( 2.514 1.451 2.992) 4.169 27.030 ( -3.655 -2.110 -1.216) 4.392 27.097 ( 2.042 1.179 -0.658) 2.448 27.225 ( -2.105 -1.216 0.072) 2.432 27.293 ( 3.480 2.009 1.085) 4.163 27.753 ( -12.225 -7.058 3.222) 14.480 27.904 ( 3.181 1.836 6.199) 7.205 28.107 ( 7.562 4.366 -0.674) 8.758 28.303 ( -0.688 -0.397 -0.047) 0.796 ======================= Grid point 160 (49/65) ======================= q-point: (-0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.008 ( -15.328 -8.849 1.556) 17.767 1.323 ( -7.771 -4.486 0.851) 9.013 1.459 ( 4.263 2.461 3.140) 5.838 1.668 ( -3.835 -2.214 -0.349) 4.442 1.801 ( -2.754 -1.590 2.394) 3.980 1.862 ( 0.453 0.262 -3.905) 3.940 1.918 ( -2.320 -1.340 -1.746) 3.198 1.920 ( 2.811 1.623 6.273) 7.064 2.026 ( -4.377 -2.527 -0.348) 5.066 2.082 ( 0.021 0.012 -0.864) 0.864 2.417 ( 0.397 0.229 -2.167) 2.214 2.442 ( -3.074 -1.775 2.795) 4.518 2.518 ( -2.380 -1.374 -2.222) 3.534 2.520 ( 2.032 1.173 -0.355) 2.374 2.824 ( -0.183 -0.106 -11.621) 11.623 2.858 ( -5.432 -3.136 3.707) 7.286 3.019 ( -3.924 -2.266 7.643) 8.885 3.075 ( -1.050 -0.606 2.877) 3.123 3.100 ( 4.269 2.465 2.989) 5.765 3.215 ( -1.253 -0.724 -7.566) 7.703 3.253 ( -2.407 -1.390 4.474) 5.267 3.372 ( -4.605 -2.659 1.043) 5.418 3.535 ( -4.234 -2.444 -0.966) 4.983 3.631 ( 2.750 1.588 0.329) 3.192 3.643 ( 7.274 4.200 0.706) 8.429 3.684 ( 3.139 1.812 0.531) 3.664 4.050 ( -4.896 -2.827 -5.250) 7.715 4.097 ( -3.354 -1.937 6.117) 7.240 4.164 ( -1.093 -0.631 1.780) 2.182 4.262 ( 0.359 0.207 -4.020) 4.042 4.308 ( 5.700 3.291 4.886) 8.197 4.386 ( 1.235 0.713 -2.305) 2.711 4.480 ( -1.354 -0.782 1.829) 2.406 4.595 ( 5.744 3.316 -1.020) 6.710 4.935 ( 0.108 0.063 1.803) 1.807 5.005 ( -4.056 -2.342 -3.921) 6.109 5.510 ( 6.894 3.980 0.936) 8.015 5.544 ( 4.697 2.712 0.158) 5.426 5.979 ( -0.563 -0.325 -2.266) 2.357 5.986 ( -0.053 -0.031 -3.591) 3.591 7.044 ( 0.775 0.448 1.322) 1.596 7.076 ( 1.696 0.979 1.201) 2.297 7.224 ( -3.989 -2.303 -0.202) 4.610 7.263 ( -1.672 -0.966 -0.626) 2.030 8.058 ( -0.505 -0.291 0.698) 0.909 8.093 ( -1.540 -0.889 0.443) 1.833 9.230 ( 2.059 1.189 -1.354) 2.735 9.233 ( 2.526 1.458 -1.392) 3.232 10.447 ( -0.689 -0.398 -0.117) 0.804 10.942 ( -0.650 -0.376 1.102) 1.334 11.640 ( 0.754 0.436 -0.188) 0.891 11.675 ( 1.643 0.948 -0.457) 1.951 11.827 ( 0.067 0.038 -0.270) 0.281 11.860 ( 0.926 0.535 -1.152) 1.572 12.601 ( -0.119 -0.069 0.191) 0.236 12.643 ( -0.276 -0.159 0.112) 0.338 14.189 ( -0.205 -0.119 0.177) 0.296 14.215 ( 0.248 0.143 0.148) 0.323 14.219 ( -0.433 -0.250 -0.104) 0.511 14.236 ( 0.162 0.094 0.065) 0.199 24.400 ( -0.101 -0.058 0.091) 0.147 24.427 ( -0.112 -0.065 0.006) 0.130 26.474 ( 0.365 0.211 3.367) 3.393 26.523 ( 3.580 2.067 4.288) 5.956 26.974 ( -3.803 -2.196 -0.262) 4.399 27.105 ( 1.428 0.825 -0.688) 1.787 27.207 ( -1.918 -1.107 0.387) 2.248 27.329 ( -0.054 -0.031 -0.256) 0.264 27.629 ( -10.164 -5.868 -1.165) 11.794 27.993 ( 3.641 2.102 -0.852) 4.289 28.197 ( 10.138 5.853 -1.092) 11.757 28.284 ( -1.166 -0.673 -1.071) 1.720 ======================= Grid point 161 (50/65) ======================= q-point: (-0.38 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.945 ( -13.857 -8.001 9.958) 18.847 1.238 ( -14.039 -8.105 3.859) 16.664 1.563 ( 2.524 1.457 3.862) 4.838 1.589 ( -13.259 -7.655 3.345) 15.671 1.725 ( -4.998 -2.886 -2.481) 6.282 1.845 ( 2.400 1.386 -0.775) 2.878 1.932 ( 1.468 0.848 -1.895) 2.543 2.031 ( -3.022 -1.745 7.820) 8.564 2.039 ( 4.410 2.546 2.171) 5.536 2.111 ( 2.853 1.647 4.019) 5.196 2.391 ( 0.609 0.352 -2.415) 2.515 2.439 ( -4.624 -2.670 -1.701) 5.604 2.472 ( -3.356 -1.937 4.593) 6.009 2.512 ( 1.900 1.097 -3.126) 3.818 2.654 ( 0.858 0.495 -8.143) 8.203 2.826 ( -4.185 -2.416 -0.044) 4.833 3.035 ( -0.844 -0.487 -9.065) 9.118 3.063 ( -7.991 -4.614 4.700) 10.355 3.167 ( -1.500 -0.866 5.977) 6.223 3.171 ( 2.165 1.250 0.482) 2.545 3.300 ( -3.781 -2.183 4.946) 6.597 3.361 ( -3.100 -1.790 4.266) 5.569 3.460 ( -4.497 -2.596 -1.692) 5.461 3.680 ( 0.838 0.484 -1.015) 1.402 3.687 ( 3.358 1.939 1.302) 4.091 3.791 ( 9.763 5.637 2.407) 11.528 3.889 ( -4.717 -2.723 -6.816) 8.725 4.103 ( -6.762 -3.904 0.815) 7.850 4.192 ( 0.200 0.115 -2.841) 2.851 4.212 ( 0.649 0.375 4.900) 4.957 4.370 ( 3.588 2.071 -2.902) 5.058 4.415 ( 0.275 0.159 2.561) 2.581 4.473 ( -3.256 -1.880 0.132) 3.762 4.643 ( 5.541 3.199 -1.249) 6.518 4.918 ( -2.408 -1.390 -1.913) 3.375 4.978 ( 5.397 3.116 0.006) 6.232 5.609 ( 4.707 2.718 1.015) 5.529 5.621 ( 8.524 4.921 1.363) 9.937 5.911 ( 0.242 0.140 -5.138) 5.146 5.943 ( 0.942 0.544 -1.940) 2.225 7.065 ( -0.150 -0.087 0.575) 0.600 7.103 ( 0.138 0.079 0.446) 0.473 7.181 ( -3.053 -1.762 0.245) 3.533 7.228 ( -1.953 -1.128 -0.856) 2.412 8.059 ( -1.170 -0.676 0.560) 1.463 8.078 ( -2.100 -1.213 0.194) 2.433 9.237 ( 3.296 1.903 -1.443) 4.070 9.246 ( 3.414 1.971 -1.067) 4.084 10.468 ( -0.779 -0.450 3.549) 3.661 10.936 ( -1.250 -0.721 -0.575) 1.553 11.664 ( 1.691 0.976 1.324) 2.359 11.695 ( 1.450 0.837 0.762) 1.840 11.835 ( 1.455 0.840 0.130) 1.686 11.848 ( 0.952 0.550 -1.410) 1.788 12.602 ( -0.249 -0.144 0.219) 0.362 12.638 ( -0.450 -0.260 -0.218) 0.563 14.191 ( 0.165 0.095 0.168) 0.254 14.211 ( -0.463 -0.267 -0.195) 0.569 14.218 ( -0.156 -0.090 0.113) 0.213 14.236 ( -0.073 -0.042 -0.089) 0.123 24.401 ( -0.122 -0.070 0.151) 0.206 24.425 ( -0.061 -0.035 -0.111) 0.132 26.531 ( -1.730 -0.999 4.017) 4.486 26.645 ( 3.256 1.880 5.365) 6.551 26.939 ( -3.925 -2.266 1.055) 4.653 27.097 ( 0.063 0.036 -1.643) 1.645 27.194 ( -1.759 -1.016 0.430) 2.077 27.264 ( -6.643 -3.835 -1.793) 7.878 27.530 ( -1.380 -0.797 -3.120) 3.504 27.927 ( 1.492 0.862 -10.916) 11.051 28.240 ( -1.305 -0.754 -2.184) 2.653 28.284 ( 10.747 6.205 -2.450) 12.649 ======================= Grid point 162 (51/65) ======================= q-point: (-0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.001 ( -10.814 -6.243 11.127) 16.725 1.166 ( -15.995 -9.235 7.819) 20.057 1.551 ( -10.937 -6.314 7.821) 14.854 1.617 ( 1.551 0.895 -0.826) 1.972 1.636 ( -2.584 -1.492 -1.836) 3.504 1.892 ( 3.150 1.819 3.275) 4.895 1.905 ( -5.196 -3.000 2.638) 6.554 2.104 ( 2.934 1.694 1.181) 3.588 2.160 ( -0.566 -0.327 7.388) 7.417 2.256 ( 5.714 3.299 5.562) 8.630 2.330 ( -1.125 -0.650 -3.070) 3.334 2.392 ( -1.776 -1.026 0.858) 2.223 2.439 ( -0.841 -0.486 -3.743) 3.867 2.540 ( -0.783 -0.452 3.672) 3.782 2.572 ( 0.710 0.410 -2.899) 3.013 2.788 ( -0.086 -0.050 -1.391) 1.395 2.869 ( 0.581 0.335 -9.424) 9.448 3.009 ( -6.315 -3.646 -0.693) 7.325 3.169 ( -5.044 -2.912 0.943) 5.901 3.249 ( -2.751 -1.588 5.642) 6.475 3.347 ( -1.100 -0.635 4.242) 4.428 3.386 ( -4.566 -2.636 -0.804) 5.333 3.426 ( -2.809 -1.621 5.368) 6.272 3.646 ( -0.997 -0.576 -2.808) 3.035 3.675 ( -2.041 -1.179 -5.509) 5.992 3.781 ( 1.908 1.102 -1.727) 2.799 3.952 ( 9.359 5.403 3.684) 11.418 4.006 ( -6.618 -3.821 -2.210) 7.955 4.166 ( -0.834 -0.482 -0.459) 1.067 4.351 ( 3.316 1.914 7.273) 8.219 4.356 ( 2.620 1.513 -2.554) 3.960 4.414 ( -4.336 -2.503 -1.476) 5.219 4.420 ( -1.113 -0.643 -0.588) 1.413 4.662 ( 3.849 2.222 -2.642) 5.170 4.869 ( -2.519 -1.454 -1.457) 3.254 5.052 ( 7.908 4.566 -0.213) 9.134 5.670 ( 3.144 1.815 0.573) 3.675 5.713 ( 4.898 2.828 -1.168) 5.775 5.842 ( 3.536 2.042 -3.342) 5.277 5.940 ( 2.729 1.576 -0.740) 3.237 7.059 ( -1.585 -0.915 -0.091) 1.832 7.091 ( -1.958 -1.131 -0.292) 2.280 7.173 ( -0.611 -0.353 0.951) 1.184 7.200 ( -0.848 -0.489 -0.380) 1.050 8.053 ( -1.537 -0.888 0.484) 1.840 8.056 ( -2.199 -1.269 0.187) 2.546 9.254 ( 3.711 2.143 -1.024) 4.406 9.267 ( 3.393 1.959 -0.972) 4.037 10.545 ( -0.352 -0.203 5.806) 5.820 10.898 ( -1.222 -0.706 -2.184) 2.600 11.717 ( 2.024 1.169 2.201) 3.211 11.730 ( 1.162 0.671 1.487) 2.003 11.834 ( 1.140 0.658 -1.610) 2.079 11.856 ( 1.912 1.104 -0.143) 2.212 12.603 ( -0.304 -0.176 0.279) 0.449 12.627 ( -0.527 -0.304 -0.395) 0.726 14.197 ( 0.202 0.117 0.021) 0.234 14.203 ( -0.189 -0.109 -0.146) 0.262 14.216 ( -0.452 -0.261 0.140) 0.541 14.232 ( -0.228 -0.131 -0.110) 0.285 24.403 ( -0.101 -0.058 0.221) 0.250 24.421 ( -0.099 -0.057 -0.249) 0.274 26.559 ( -5.154 -2.976 3.077) 6.700 26.761 ( 0.292 0.169 4.395) 4.408 26.923 ( -3.755 -2.168 2.409) 4.960 27.030 ( -3.675 -2.122 -3.834) 5.719 27.184 ( -1.644 -0.949 0.878) 2.092 27.185 ( -3.479 -2.009 0.323) 4.030 27.463 ( 0.948 0.547 -4.909) 5.029 27.680 ( -3.253 -1.878 -14.023) 14.517 28.194 ( -0.575 -0.332 -1.803) 1.921 28.345 ( 9.524 5.498 -3.681) 11.597 ======================= Grid point 167 (52/65) ======================= q-point: ( 0.38 -0.62 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.198 ( 0.000 -10.868 1.369) 10.954 1.353 ( 0.000 -1.202 3.449) 3.652 1.383 ( 0.000 -3.779 1.442) 4.045 1.705 ( -0.000 6.537 1.404) 6.686 1.804 ( 0.000 -4.968 4.179) 6.492 1.853 ( 0.000 -9.718 -4.327) 10.637 1.903 ( -0.000 6.378 4.978) 8.091 1.975 ( -0.000 3.217 -3.412) 4.689 2.070 ( 0.000 -1.926 -0.542) 2.001 2.087 ( -0.000 1.004 -0.521) 1.131 2.403 ( -0.000 1.836 -5.152) 5.469 2.471 ( -0.000 0.639 1.386) 1.526 2.503 ( 0.000 -3.550 0.535) 3.590 2.545 ( -0.000 0.556 0.840) 1.007 2.826 ( 0.000 -0.297 -11.976) 11.980 2.935 ( 0.000 -1.586 4.325) 4.607 2.981 ( -0.000 1.062 5.103) 5.213 3.068 ( 0.000 -5.646 4.161) 7.013 3.122 ( -0.000 1.943 3.522) 4.023 3.226 ( 0.000 -0.108 -8.138) 8.139 3.273 ( -0.000 0.451 7.605) 7.619 3.426 ( 0.000 -5.429 0.498) 5.452 3.553 ( -0.000 6.891 1.117) 6.981 3.583 ( 0.000 -2.528 -0.698) 2.623 3.603 ( -0.000 0.782 -1.731) 1.899 3.656 ( -0.000 1.736 0.233) 1.751 4.101 ( 0.000 -5.139 -0.151) 5.141 4.135 ( 0.000 -4.691 2.828) 5.478 4.192 ( -0.000 2.837 1.531) 3.224 4.232 ( -0.000 4.733 -3.870) 6.113 4.237 ( -0.000 6.505 6.145) 8.949 4.395 ( 0.000 -4.889 -2.317) 5.410 4.495 ( -0.000 -0.192 1.491) 1.504 4.529 ( -0.000 8.334 -1.539) 8.474 4.948 ( 0.000 -5.856 2.095) 6.220 5.041 ( 0.000 -3.311 -4.877) 5.894 5.419 ( 0.000 -3.035 -0.050) 3.036 5.521 ( -0.000 9.441 0.472) 9.453 5.985 ( 0.000 -0.276 -3.323) 3.334 5.985 ( 0.000 -0.095 -3.185) 3.186 7.035 ( 0.000 -0.730 1.666) 1.819 7.062 ( -0.000 2.250 1.678) 2.807 7.269 ( 0.000 -2.001 -0.569) 2.080 7.270 ( 0.000 -1.048 -0.468) 1.148 8.062 ( -0.000 -0.053 0.840) 0.841 8.107 ( 0.000 -0.853 0.531) 1.005 9.209 ( -0.000 1.599 -1.724) 2.351 9.212 ( -0.000 0.775 -1.679) 1.850 10.453 ( 0.000 -0.253 -0.129) 0.284 10.948 ( 0.000 -0.275 1.350) 1.377 11.635 ( 0.000 -0.665 -0.316) 0.736 11.659 ( -0.000 1.888 -0.378) 1.925 11.828 ( 0.000 -1.213 -0.787) 1.446 11.851 ( -0.000 1.269 -1.022) 1.629 12.602 ( -0.000 -0.038 0.230) 0.233 12.645 ( 0.000 -0.095 0.133) 0.163 14.192 ( 0.000 -1.068 0.224) 1.091 14.212 ( -0.000 0.964 0.188) 0.982 14.224 ( 0.000 -0.478 -0.067) 0.482 14.233 ( -0.000 0.568 0.013) 0.568 24.401 ( 0.000 -0.062 0.098) 0.116 24.428 ( 0.000 -0.171 -0.020) 0.172 26.476 ( -0.000 1.541 4.166) 4.442 26.486 ( -0.000 2.086 4.372) 4.845 27.011 ( 0.000 -5.311 -0.465) 5.332 27.089 ( -0.000 3.060 -0.459) 3.094 27.229 ( 0.000 -3.231 0.401) 3.256 27.314 ( -0.000 5.823 0.560) 5.850 27.824 ( 0.000 -8.266 -1.331) 8.373 27.860 ( 0.000 -7.981 -1.474) 8.116 28.114 ( -0.000 13.397 -1.303) 13.460 28.294 ( 0.000 -0.212 -1.238) 1.256 ======================= Grid point 169 (53/65) ======================= q-point: (-0.50 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.166 ( -10.762 -9.712 7.513) 16.328 1.384 ( -4.483 -8.001 4.356) 10.153 1.482 ( 6.691 -7.511 7.325) 12.444 1.752 ( -1.464 -6.767 -0.896) 6.981 1.767 ( -3.625 5.682 2.860) 7.322 1.843 ( 2.847 -1.651 0.629) 3.351 1.921 ( -5.571 4.542 -1.297) 7.304 1.991 ( 1.363 3.072 1.161) 3.556 2.066 ( 0.402 -0.703 1.682) 1.866 2.100 ( -1.742 2.110 2.203) 3.513 2.348 ( 3.440 4.091 -4.615) 7.062 2.486 ( 0.399 0.533 -0.168) 0.687 2.498 ( -1.615 -6.261 1.389) 6.613 2.552 ( -3.945 -1.412 2.489) 4.874 2.648 ( 0.098 0.266 -7.895) 7.900 2.916 ( -5.958 -2.614 -0.721) 6.546 3.024 ( 3.472 -2.634 -7.334) 8.531 3.092 ( 1.727 3.674 -2.404) 4.718 3.158 ( -0.670 -5.165 8.193) 9.708 3.220 ( -3.328 1.707 6.626) 7.609 3.375 ( -3.963 -3.192 5.110) 7.211 3.399 ( -1.206 -3.933 2.027) 4.586 3.529 ( -3.942 -0.090 -2.018) 4.429 3.611 ( 5.732 0.554 0.503) 5.780 3.643 ( 3.401 4.743 1.794) 6.106 3.673 ( 2.351 1.726 0.179) 2.922 3.987 ( -5.255 -3.047 -6.107) 8.613 4.170 ( -0.296 0.097 -0.880) 0.934 4.178 ( 1.041 0.125 -1.341) 1.702 4.224 ( -1.729 2.260 1.853) 3.396 4.333 ( -0.502 -0.371 -1.274) 1.418 4.390 ( 2.966 -0.111 4.262) 5.193 4.504 ( -0.605 -0.556 0.099) 0.828 4.570 ( 2.478 8.821 -0.452) 9.174 4.927 ( 0.769 -5.616 -0.496) 5.690 4.947 ( -0.882 -2.565 -3.375) 4.330 5.449 ( 6.635 -3.016 1.735) 7.492 5.591 ( 0.728 10.384 1.449) 10.510 5.915 ( -0.579 0.660 -4.759) 4.840 5.929 ( 0.803 0.731 -3.592) 3.752 7.062 ( 0.251 -1.024 1.626) 1.938 7.100 ( 0.127 1.667 1.434) 2.202 7.233 ( -2.366 -2.317 -0.745) 3.394 7.252 ( -0.550 -1.310 -1.056) 1.770 8.073 ( -0.431 -0.420 0.727) 0.944 8.104 ( -0.892 -1.247 0.202) 1.547 9.195 ( 1.452 1.643 -1.633) 2.734 9.200 ( 1.661 2.566 -1.379) 3.353 10.479 ( -0.386 -0.296 3.425) 3.459 10.952 ( -0.564 -0.842 -0.393) 1.087 11.643 ( 0.743 -0.142 1.138) 1.367 11.676 ( 0.638 1.969 0.943) 2.275 11.814 ( 0.760 -0.626 -0.524) 1.115 11.840 ( 0.230 1.428 -1.177) 1.865 12.605 ( -0.104 -0.134 0.263) 0.313 12.643 ( -0.184 -0.178 -0.192) 0.320 14.190 ( -0.009 -0.859 0.229) 0.889 14.218 ( -0.177 -0.024 -0.069) 0.191 14.219 ( -0.074 0.200 0.020) 0.214 14.236 ( 0.059 0.513 -0.120) 0.530 24.403 ( -0.060 -0.100 0.149) 0.189 24.425 ( -0.010 -0.170 -0.125) 0.211 26.557 ( -1.530 0.545 5.407) 5.645 26.595 ( 2.521 1.426 5.834) 6.513 26.980 ( -1.114 -5.279 0.558) 5.424 27.097 ( -0.026 2.202 -0.380) 2.235 27.218 ( -0.884 -2.223 0.453) 2.435 27.336 ( -1.397 4.503 -1.038) 4.827 27.635 ( -10.887 -6.930 -5.041) 13.855 27.838 ( 9.705 -6.101 -7.318) 13.600 28.149 ( 4.094 11.151 -3.279) 12.323 28.257 ( -0.544 0.184 -2.791) 2.849 ======================= Grid point 170 (54/65) ======================= q-point: (-0.38 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.188 ( -10.657 -7.109 9.606) 16.012 1.371 ( -8.732 -10.907 6.225) 15.296 1.564 ( 1.840 -13.308 2.751) 13.713 1.698 ( -3.508 -2.511 -1.476) 4.559 1.803 ( -10.912 4.255 4.953) 12.717 1.850 ( -1.203 3.476 1.379) 3.928 1.928 ( 0.078 2.343 2.353) 3.321 2.038 ( 5.426 1.452 1.517) 5.818 2.132 ( 6.089 1.337 1.949) 6.532 2.164 ( 0.224 3.580 4.179) 5.507 2.323 ( 2.997 1.898 -3.736) 5.152 2.453 ( -0.996 -0.134 -2.896) 3.065 2.466 ( -3.409 -1.588 0.494) 3.793 2.575 ( -2.261 -2.439 0.273) 3.337 2.576 ( -3.355 -2.283 4.863) 6.334 2.812 ( -1.676 -1.550 -5.891) 6.318 2.880 ( -2.102 -1.145 -6.428) 6.859 3.077 ( -0.321 -0.150 -3.678) 3.695 3.243 ( -4.224 -4.102 5.334) 7.945 3.293 ( -2.800 -1.405 5.407) 6.249 3.378 ( -2.474 -3.741 2.998) 5.395 3.455 ( -1.456 -2.626 2.020) 3.618 3.462 ( -4.065 -0.767 1.864) 4.537 3.648 ( 0.101 -1.275 -1.732) 2.153 3.669 ( 4.239 -0.154 -0.340) 4.255 3.783 ( 7.086 4.504 1.469) 8.523 3.817 ( -3.825 1.165 -4.586) 6.084 4.083 ( -1.870 2.853 -5.453) 6.432 4.204 ( -3.392 -1.045 1.890) 4.021 4.288 ( 3.027 0.731 3.583) 4.747 4.315 ( 2.113 1.470 -0.140) 2.578 4.435 ( 0.300 -3.661 0.469) 3.703 4.476 ( -2.284 -1.641 -1.532) 3.202 4.609 ( 1.796 6.912 -2.053) 7.431 4.899 ( -0.981 0.014 -0.835) 1.288 4.927 ( 5.902 -2.052 -0.270) 6.254 5.541 ( 9.007 -3.239 2.600) 9.918 5.670 ( 1.064 7.928 1.090) 8.073 5.829 ( -0.809 3.364 -5.105) 6.167 5.893 ( 2.712 2.040 -2.854) 4.434 7.079 ( -0.783 -1.524 1.288) 2.144 7.121 ( -1.147 0.180 0.681) 1.347 7.193 ( -1.701 -1.756 -0.367) 2.472 7.218 ( -1.140 -0.868 -1.241) 1.896 8.075 ( -1.002 -0.879 0.534) 1.436 8.089 ( -1.547 -1.381 0.070) 2.075 9.198 ( 2.705 2.368 -1.126) 3.767 9.212 ( 2.846 2.948 -1.084) 4.239 10.555 ( -0.642 -0.333 5.855) 5.900 10.917 ( -0.952 -1.221 -2.323) 2.792 11.682 ( 1.754 0.205 2.146) 2.779 11.715 ( 0.619 1.993 1.759) 2.729 11.811 ( 1.329 -0.263 -0.994) 1.680 11.832 ( 0.891 1.925 -0.933) 2.318 12.608 ( -0.215 -0.233 0.292) 0.431 12.635 ( -0.372 -0.261 -0.405) 0.609 14.192 ( 0.230 -0.522 0.249) 0.622 14.210 ( -0.439 -0.259 -0.270) 0.577 14.222 ( -0.158 0.189 0.124) 0.276 14.235 ( -0.068 0.251 -0.206) 0.332 24.404 ( -0.082 -0.120 0.207) 0.253 24.422 ( -0.007 -0.124 -0.214) 0.247 26.631 ( -3.513 -2.379 5.759) 7.153 26.728 ( 2.690 -1.292 6.600) 7.243 26.963 ( -0.984 -4.778 1.289) 5.045 27.085 ( -2.383 1.880 -1.382) 3.335 27.211 ( -1.428 -1.020 0.875) 1.960 27.281 ( -6.708 0.194 -2.086) 7.028 27.465 ( -2.218 -1.104 -5.733) 6.245 27.690 ( 2.794 -3.064 -12.813) 13.467 28.188 ( 7.588 6.597 -2.985) 10.488 28.204 ( -0.071 1.374 -2.938) 3.244 ======================= Grid point 171 (55/65) ======================= q-point: (-0.25 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.227 ( -9.943 -3.858 7.842) 13.238 1.363 ( -9.573 -8.849 7.602) 15.091 1.507 ( 1.207 -9.486 -2.218) 9.816 1.607 ( -3.460 -3.154 -4.265) 6.333 1.779 ( -13.556 6.978 0.942) 15.276 1.926 ( 5.191 -1.928 4.333) 7.031 2.034 ( -1.025 1.161 9.299) 9.427 2.112 ( 1.833 3.379 0.752) 3.917 2.222 ( 8.986 -0.902 0.321) 9.037 2.267 ( 4.602 3.700 2.742) 6.510 2.289 ( -0.186 -1.215 -1.482) 1.926 2.379 ( -0.326 1.338 -4.310) 4.525 2.490 ( -3.651 0.322 5.875) 6.924 2.574 ( -3.821 -3.566 4.378) 6.818 2.613 ( -3.523 -1.991 2.442) 4.726 2.712 ( 3.206 1.669 -5.553) 6.626 2.764 ( -2.854 -1.962 -3.207) 4.720 2.967 ( -2.425 -1.928 -7.001) 7.656 3.236 ( -6.451 -4.885 2.548) 8.484 3.335 ( -2.003 -3.087 2.343) 4.362 3.378 ( -0.848 -2.724 -0.503) 2.897 3.399 ( -3.312 -0.332 -0.488) 3.364 3.522 ( -1.978 -2.517 4.388) 5.432 3.591 ( -2.029 -2.178 -1.132) 3.185 3.645 ( -3.556 1.758 -2.469) 4.673 3.733 ( 2.929 -0.865 -1.907) 3.601 3.965 ( 9.799 4.997 4.274) 11.800 3.993 ( -3.786 3.031 -3.602) 6.041 4.192 ( -3.475 -0.280 1.021) 3.633 4.296 ( 3.020 -0.239 -1.750) 3.499 4.396 ( -4.323 -2.927 -2.147) 5.645 4.406 ( -1.011 -3.195 -1.020) 3.503 4.450 ( 3.664 2.915 5.559) 7.268 4.600 ( 2.520 3.655 -3.523) 5.668 4.869 ( -4.303 1.309 -1.203) 4.656 4.989 ( 9.227 -0.606 0.338) 9.253 5.635 ( 6.127 -2.547 1.874) 6.894 5.672 ( -0.565 0.630 -3.470) 3.571 5.816 ( 2.177 9.314 -0.299) 9.569 5.903 ( 4.966 2.983 -1.025) 5.883 7.075 ( -2.644 -1.218 0.559) 2.965 7.103 ( -2.461 -1.511 -0.072) 2.889 7.184 ( 0.217 -0.779 0.354) 0.883 7.192 ( 0.069 -0.171 -0.495) 0.528 8.067 ( -1.286 -1.138 0.388) 1.761 8.070 ( -1.790 -1.308 0.074) 2.219 9.224 ( 3.335 2.626 -0.320) 4.256 9.234 ( 3.077 2.757 -0.908) 4.230 10.653 ( -0.854 -0.432 6.326) 6.398 10.849 ( -0.730 -1.110 -4.049) 4.261 11.738 ( 1.977 0.004 2.152) 2.922 11.761 ( 0.322 2.111 1.717) 2.740 11.798 ( 1.227 0.567 -1.446) 1.979 11.838 ( 1.819 1.573 -1.039) 2.619 12.610 ( -0.247 -0.276 0.365) 0.520 12.622 ( -0.459 -0.288 -0.441) 0.699 14.196 ( -0.058 -0.109 0.019) 0.125 14.201 ( -0.001 -0.245 -0.124) 0.274 14.222 ( -0.394 -0.046 0.192) 0.441 14.231 ( -0.098 -0.010 -0.157) 0.185 24.407 ( -0.065 -0.120 0.261) 0.294 24.417 ( -0.085 -0.123 -0.298) 0.333 26.649 ( -7.671 -5.885 3.394) 10.247 26.790 ( -1.906 -10.342 0.581) 10.533 26.984 ( 0.042 1.194 3.932) 4.110 27.034 ( -4.449 3.290 -1.092) 5.640 27.218 ( -1.961 -0.052 1.591) 2.525 27.225 ( -2.652 -0.029 2.034) 3.343 27.369 ( 0.855 0.795 -5.265) 5.393 27.479 ( 0.304 -1.536 -10.080) 10.201 28.169 ( 0.038 1.978 -1.512) 2.490 28.237 ( 8.065 4.293 -2.674) 9.520 ======================= Grid point 177 (56/65) ======================= q-point: (-0.50 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.295 ( -0.000 -10.193 7.887) 12.888 1.460 ( 0.000 -8.155 5.574) 9.878 1.528 ( -0.000 -17.349 7.021) 18.716 1.766 ( -0.000 -5.096 -2.505) 5.679 1.768 ( 0.000 4.472 4.428) 6.293 1.920 ( 0.000 5.531 3.931) 6.785 1.971 ( 0.000 -0.305 -1.180) 1.218 1.995 ( 0.000 4.809 3.324) 5.846 2.078 ( 0.000 1.152 0.248) 1.178 2.165 ( -0.000 4.024 2.480) 4.726 2.272 ( 0.000 6.741 -4.889) 8.327 2.457 ( 0.000 0.471 -3.212) 3.247 2.487 ( 0.000 -0.426 -1.129) 1.207 2.603 ( 0.000 -3.723 2.928) 4.736 2.622 ( 0.000 -3.940 4.972) 6.344 2.824 ( 0.000 -1.383 -10.155) 10.249 2.915 ( -0.000 -3.091 -2.567) 4.018 3.059 ( 0.000 0.970 -2.676) 2.847 3.285 ( -0.000 -3.613 7.690) 8.497 3.323 ( 0.000 -2.180 2.399) 3.242 3.405 ( -0.000 -3.446 3.581) 4.970 3.457 ( 0.000 -5.289 2.256) 5.750 3.553 ( 0.000 -0.140 0.992) 1.002 3.571 ( -0.000 -1.351 -0.033) 1.352 3.658 ( 0.000 0.126 -0.729) 0.740 3.698 ( -0.000 6.441 2.721) 6.993 3.883 ( 0.000 -1.215 -7.286) 7.386 4.088 ( 0.000 7.829 -6.417) 10.123 4.242 ( 0.000 -0.959 5.482) 5.566 4.255 ( -0.000 2.512 -0.040) 2.512 4.302 ( 0.000 -4.277 -0.782) 4.348 4.421 ( 0.000 -2.732 1.517) 3.125 4.490 ( 0.000 -0.992 -1.355) 1.679 4.600 ( 0.000 8.517 -1.574) 8.661 4.876 ( 0.000 -6.570 -0.649) 6.602 4.908 ( 0.000 1.244 -0.512) 1.346 5.455 ( 0.000 -1.990 3.435) 3.970 5.661 ( 0.000 7.992 1.676) 8.165 5.848 ( -0.000 2.876 -4.782) 5.580 5.858 ( 0.000 2.605 -4.229) 4.967 7.086 ( 0.000 -1.668 1.874) 2.509 7.129 ( 0.000 0.355 1.157) 1.210 7.212 ( -0.000 -2.330 -1.270) 2.654 7.228 ( 0.000 -0.967 -1.249) 1.580 8.083 ( 0.000 -0.855 0.573) 1.029 8.103 ( 0.000 -1.475 0.008) 1.475 9.174 ( 0.000 2.537 -1.133) 2.778 9.186 ( 0.000 3.465 -1.119) 3.642 10.561 ( 0.000 -0.310 5.888) 5.896 10.926 ( 0.000 -1.455 -2.388) 2.796 11.667 ( 0.000 0.010 2.089) 2.089 11.710 ( 0.000 2.345 1.889) 3.012 11.799 ( 0.000 -0.150 -0.589) 0.607 11.825 ( 0.000 1.770 -1.401) 2.258 12.609 ( 0.000 -0.256 0.298) 0.393 12.638 ( 0.000 -0.241 -0.407) 0.473 14.190 ( 0.000 -0.946 0.286) 0.988 14.214 ( 0.000 -0.324 -0.225) 0.394 14.222 ( 0.000 0.423 0.080) 0.431 14.235 ( 0.000 0.517 -0.248) 0.574 24.405 ( 0.000 -0.134 0.198) 0.239 24.422 ( 0.000 -0.167 -0.197) 0.258 26.678 ( -0.000 -1.043 6.866) 6.945 26.686 ( 0.000 -2.202 6.809) 7.156 26.969 ( 0.000 -5.498 0.943) 5.578 27.104 ( 0.000 1.905 -0.387) 1.944 27.224 ( 0.000 -1.133 1.095) 1.576 27.340 ( 0.000 4.953 -2.543) 5.567 27.543 ( 0.000 -6.206 -8.751) 10.728 27.610 ( 0.000 -4.426 -9.145) 10.160 28.119 ( 0.000 8.702 -3.305) 9.308 28.207 ( 0.000 1.640 -3.475) 3.843 ======================= Grid point 179 (57/65) ======================= q-point: (-0.38 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.356 ( -4.144 -7.823 6.752) 11.134 1.479 ( -4.125 -9.191 3.947) 10.819 1.521 ( -1.799 -14.314 1.463) 14.501 1.680 ( -4.929 -4.282 -2.639) 7.042 1.844 ( 3.676 -4.970 0.369) 6.193 1.971 ( -1.643 2.655 2.414) 3.946 2.024 ( 1.589 5.105 2.125) 5.753 2.064 ( -2.001 4.473 7.019) 8.560 2.116 ( 1.632 4.281 0.722) 4.638 2.224 ( 1.210 5.423 0.545) 5.583 2.255 ( 3.377 4.635 -1.929) 6.050 2.378 ( 0.297 1.596 -6.028) 6.243 2.506 ( 0.176 2.585 2.531) 3.623 2.648 ( -1.925 -4.662 4.764) 6.938 2.654 ( -0.028 -2.323 -3.179) 3.937 2.709 ( -3.261 -2.326 3.894) 5.586 2.823 ( -3.141 -3.289 -4.276) 6.242 2.975 ( 0.847 -2.978 -7.504) 8.117 3.316 ( -3.246 -5.182 2.265) 6.521 3.367 ( -1.386 -3.894 2.774) 4.978 3.411 ( -2.236 -6.540 0.747) 6.952 3.444 ( -0.534 -4.032 -1.061) 4.203 3.538 ( -2.282 -0.606 2.921) 3.756 3.613 ( 5.145 -2.369 -0.072) 5.664 3.636 ( -2.192 -0.089 -0.386) 2.227 3.754 ( -3.163 2.167 -4.312) 5.770 3.817 ( 6.362 4.946 3.445) 8.764 4.029 ( -0.617 10.043 -5.417) 11.428 4.252 ( -0.641 0.429 -0.301) 0.828 4.264 ( -1.851 -2.989 -0.115) 3.517 4.364 ( 4.506 -0.958 4.951) 6.762 4.420 ( -0.187 -3.134 1.338) 3.413 4.452 ( -1.438 -2.233 -1.653) 3.128 4.583 ( -0.045 6.170 -4.040) 7.375 4.866 ( 4.409 -4.386 0.581) 6.247 4.926 ( -1.981 4.924 0.619) 5.344 5.533 ( 4.122 -1.732 4.236) 6.159 5.696 ( -1.902 1.618 -1.088) 2.723 5.799 ( 1.306 7.732 -2.242) 8.156 5.831 ( 2.400 5.704 -2.789) 6.788 7.102 ( -0.583 -2.876 1.462) 3.278 7.135 ( -1.001 -1.898 0.160) 2.152 7.183 ( -0.183 -0.851 -0.642) 1.082 7.202 ( -0.710 0.091 -1.025) 1.250 8.083 ( -0.532 -1.366 0.336) 1.504 8.091 ( -0.709 -1.530 -0.106) 1.689 9.182 ( 1.388 3.314 -0.265) 3.603 9.194 ( 1.425 3.804 -0.771) 4.135 10.666 ( -0.489 -0.510 6.591) 6.629 10.859 ( -0.327 -1.661 -4.312) 4.632 11.711 ( 0.980 0.254 2.432) 2.634 11.757 ( 0.156 2.436 2.085) 3.211 11.788 ( 0.070 0.462 -1.156) 1.247 11.812 ( 1.092 2.025 -1.557) 2.778 12.613 ( -0.103 -0.367 0.346) 0.514 12.628 ( -0.192 -0.301 -0.476) 0.595 14.192 ( 0.188 -0.733 0.342) 0.831 14.207 ( -0.352 -0.145 -0.288) 0.477 14.225 ( -0.012 0.172 0.110) 0.205 14.232 ( -0.031 0.220 -0.275) 0.354 24.408 ( -0.038 -0.149 0.254) 0.297 24.417 ( -0.014 -0.125 -0.248) 0.278 26.748 ( -3.969 -6.731 6.053) 9.884 26.791 ( 0.995 -8.753 4.887) 10.074 26.969 ( 0.858 -1.302 1.549) 2.198 27.091 ( -1.563 2.047 -1.697) 3.084 27.250 ( -1.374 0.689 2.651) 3.065 27.291 ( -3.467 1.463 -2.221) 4.370 27.369 ( -1.636 -0.732 -6.355) 6.603 27.448 ( 3.375 -1.959 -10.316) 11.029 28.130 ( 3.807 5.256 -1.356) 6.630 28.168 ( 0.096 3.710 -2.242) 4.336 ======================= Grid point 180 (58/65) ======================= q-point: (-0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 134 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.389 ( -0.400 -6.879 -5.039) 8.537 1.389 ( -5.757 -3.786 5.039) 8.537 1.516 ( -5.797 -8.045 -6.813) 12.032 1.516 ( -4.069 -9.043 6.813) 12.032 1.904 ( -10.983 4.772 -2.552) 12.244 1.904 ( 9.625 -7.126 2.552) 12.244 2.140 ( 2.319 3.991 -1.358) 4.811 2.140 ( 2.296 4.004 1.358) 4.811 2.199 ( 2.410 1.546 -6.425) 7.034 2.199 ( 0.134 2.860 6.425) 7.034 2.316 ( 1.227 3.489 -3.079) 4.813 2.316 ( 2.408 2.807 3.079) 4.813 2.577 ( 1.230 0.404 -4.209) 4.404 2.577 ( -0.265 1.267 4.209) 4.404 2.698 ( -3.352 -2.557 -4.435) 6.119 2.698 ( -0.539 -4.181 4.435) 6.119 2.797 ( 0.357 -6.429 -10.152) 12.021 2.797 ( -5.746 -2.905 10.152) 12.021 3.300 ( -1.376 -6.259 -2.385) 6.838 3.300 ( -4.733 -4.321 2.385) 6.838 3.401 ( -1.280 -2.814 -1.240) 3.331 3.401 ( -1.798 -2.515 1.240) 3.331 3.582 ( -0.602 -0.593 -2.830) 2.953 3.582 ( -0.212 -0.818 2.830) 2.953 3.669 ( -2.087 -0.057 -3.340) 3.938 3.669 ( 0.994 -1.835 3.340) 3.938 3.980 ( -2.531 9.484 -4.528) 10.810 3.980 ( 9.479 2.550 4.528) 10.810 4.241 ( 2.437 -2.510 -1.174) 3.690 4.241 ( -3.392 0.856 1.174) 3.690 4.388 ( -4.282 -2.602 -1.248) 5.164 4.388 ( -0.112 -5.009 1.248) 5.164 4.528 ( 0.066 4.785 -5.351) 7.179 4.528 ( 4.111 2.450 5.351) 7.179 4.916 ( -4.453 4.064 -0.801) 6.081 4.916 ( 5.746 -1.824 0.801) 6.081 5.630 ( -3.497 2.394 -3.555) 5.531 5.630 ( 3.822 -1.831 3.555) 5.531 5.855 ( 6.128 5.237 -0.987) 8.121 5.855 ( 1.471 7.925 0.987) 8.121 7.101 ( -1.801 -2.263 -0.928) 3.038 7.101 ( -1.059 -2.692 0.928) 3.038 7.184 ( -0.847 0.384 -0.541) 1.076 7.184 ( 0.756 -0.542 0.541) 1.076 8.074 ( -1.037 -1.486 -0.159) 1.819 8.074 ( -0.768 -1.641 0.159) 1.819 9.216 ( 1.925 3.590 -0.433) 4.096 9.216 ( 2.146 3.462 0.433) 4.096 10.763 ( -0.157 -1.298 -5.675) 5.824 10.763 ( -1.045 -0.785 5.675) 5.824 11.762 ( -0.372 1.181 -1.996) 2.348 11.762 ( 1.209 0.268 1.996) 2.348 11.806 ( 1.687 1.768 -1.796) 3.033 11.806 ( 0.687 2.345 1.796) 3.033 12.616 ( -0.297 -0.316 -0.422) 0.606 12.616 ( -0.125 -0.416 0.422) 0.606 14.198 ( -0.577 0.083 -0.344) 0.677 14.198 ( 0.361 -0.458 0.344) 0.677 14.228 ( 0.012 -0.115 -0.213) 0.242 14.228 ( -0.106 -0.047 0.213) 0.242 24.412 ( -0.097 -0.125 -0.286) 0.327 24.412 ( -0.060 -0.147 0.286) 0.327 26.735 ( -3.196 -11.996 -2.442) 12.653 26.735 ( -8.791 -8.766 2.442) 12.653 27.045 ( -1.408 3.722 -3.351) 5.203 27.045 ( 3.928 0.642 3.351) 5.203 27.269 ( -0.431 -0.564 -2.544) 2.641 27.269 ( -0.273 -0.655 2.544) 2.641 27.329 ( 1.706 -0.193 -4.655) 4.961 27.329 ( -1.020 1.381 4.655) 4.961 28.174 ( 4.566 2.862 -0.337) 5.399 28.174 ( 0.195 5.385 0.337) 5.399 ======================= Grid point 188 (59/65) ======================= q-point: (-0.38 -0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.370 ( 0.000 -11.167 -2.475) 11.438 1.494 ( 0.000 -10.514 -0.518) 10.526 1.501 ( 0.000 -4.461 3.581) 5.721 1.701 ( 0.000 -12.117 -4.324) 12.866 1.707 ( 0.000 -5.764 2.801) 6.408 2.001 ( -0.000 3.063 -3.619) 4.742 2.073 ( -0.000 3.857 2.827) 4.782 2.155 ( -0.000 1.603 -2.607) 3.060 2.197 ( -0.000 9.540 2.870) 9.962 2.218 ( -0.000 5.421 -1.534) 5.634 2.277 ( -0.000 5.224 3.973) 6.564 2.301 ( -0.000 3.234 -2.644) 4.177 2.561 ( 0.000 -0.032 -4.485) 4.485 2.580 ( -0.000 1.782 4.590) 4.924 2.695 ( 0.000 -5.602 1.133) 5.715 2.758 ( 0.000 -1.892 -1.780) 2.598 2.776 ( 0.000 -8.538 -10.488) 13.524 2.848 ( 0.000 -3.071 8.254) 8.807 3.335 ( 0.000 -8.148 -1.779) 8.340 3.360 ( 0.000 -6.514 2.102) 6.844 3.386 ( 0.000 -4.404 0.112) 4.405 3.411 ( 0.000 -3.091 -0.756) 3.182 3.586 ( 0.000 -3.606 2.003) 4.125 3.586 ( 0.000 -0.274 -0.017) 0.274 3.625 ( 0.000 -0.411 -1.968) 2.010 3.727 ( -0.000 1.541 -0.998) 1.836 3.880 ( -0.000 3.687 4.654) 5.937 3.999 ( -0.000 12.366 -5.020) 13.346 4.220 ( 0.000 -3.507 -0.960) 3.636 4.284 ( -0.000 0.498 0.443) 0.666 4.381 ( 0.000 -5.850 2.249) 6.267 4.428 ( 0.000 -3.212 -0.338) 3.230 4.466 ( -0.000 1.272 2.607) 2.901 4.548 ( -0.000 7.093 -2.857) 7.646 4.843 ( 0.000 -3.766 1.457) 4.038 4.976 ( -0.000 7.088 0.205) 7.091 5.590 ( 0.000 -0.947 4.715) 4.809 5.692 ( 0.000 -0.022 -1.465) 1.465 5.762 ( -0.000 8.300 -2.770) 8.750 5.854 ( -0.000 8.481 0.477) 8.495 7.097 ( 0.000 -4.273 -0.015) 4.273 7.125 ( 0.000 -3.468 -0.283) 3.479 7.180 ( -0.000 0.800 0.340) 0.870 7.196 ( -0.000 0.507 -0.489) 0.704 8.081 ( 0.000 -1.915 0.088) 1.917 8.083 ( 0.000 -1.639 -0.290) 1.664 9.197 ( -0.000 4.057 0.529) 4.091 9.199 ( -0.000 4.276 -0.240) 4.282 10.764 ( 0.000 -1.553 -5.796) 6.000 10.772 ( -0.000 -0.876 5.778) 5.844 11.748 ( -0.000 0.414 1.895) 1.940 11.772 ( -0.000 0.863 -1.326) 1.582 11.785 ( -0.000 2.567 -1.855) 3.167 11.802 ( -0.000 2.515 1.682) 3.025 12.618 ( 0.000 -0.484 0.401) 0.628 12.619 ( 0.000 -0.344 -0.452) 0.568 14.194 ( 0.000 -0.681 0.356) 0.769 14.204 ( 0.000 0.042 -0.230) 0.234 14.226 ( 0.000 -0.107 -0.121) 0.162 14.229 ( -0.000 0.119 -0.039) 0.125 24.412 ( 0.000 -0.151 0.299) 0.335 24.412 ( 0.000 -0.106 -0.263) 0.284 26.752 ( 0.000 -12.764 -0.891) 12.796 26.840 ( 0.000 -11.125 4.785) 12.111 26.985 ( -0.000 0.958 0.715) 1.195 27.057 ( -0.000 2.372 -4.072) 4.712 27.274 ( 0.000 -0.020 -2.954) 2.954 27.280 ( 0.000 -0.738 -5.398) 5.448 27.305 ( -0.000 0.469 0.199) 0.510 27.344 ( -0.000 1.520 5.976) 6.166 28.130 ( -0.000 3.051 0.689) 3.128 28.173 ( -0.000 6.980 0.107) 6.980 ======================= Grid point 241 (60/65) ======================= q-point: ( 0.38 -0.62 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.391 ( 0.000 -0.000 7.469) 7.469 1.391 ( -0.000 -0.000 7.469) 7.469 1.454 ( -0.000 -0.000 4.597) 4.597 1.749 ( -0.000 -0.000 6.276) 6.276 1.866 ( 0.000 -0.000 -1.550) 1.550 1.866 ( 0.000 0.000 -1.550) 1.550 1.909 ( 0.000 -0.000 0.514) 0.514 1.909 ( -0.000 -0.000 0.514) 0.514 2.087 ( 0.000 0.000 0.674) 0.674 2.087 ( -0.000 -0.000 0.674) 0.674 2.274 ( 0.000 0.000 -6.713) 6.713 2.479 ( 0.000 0.000 -0.174) 0.174 2.579 ( -0.000 -0.000 3.879) 3.879 2.579 ( -0.000 -0.000 3.879) 3.879 2.635 ( 0.000 0.000 -9.909) 9.909 2.999 ( 0.000 -0.000 0.834) 0.834 2.999 ( 0.000 -0.000 0.834) 0.834 3.044 ( 0.000 0.000 -12.091) 12.091 3.212 ( -0.000 -0.000 7.631) 7.631 3.212 ( -0.000 -0.000 7.631) 7.631 3.421 ( -0.000 -0.000 8.614) 8.614 3.485 ( 0.000 -0.000 -0.069) 0.069 3.485 ( -0.000 0.000 -0.069) 0.069 3.589 ( 0.000 0.000 -0.265) 0.265 3.589 ( 0.000 0.000 -0.265) 0.265 3.647 ( -0.000 -0.000 0.220) 0.220 4.083 ( 0.000 0.000 -6.323) 6.323 4.083 ( -0.000 0.000 -6.323) 6.323 4.208 ( -0.000 -0.000 1.601) 1.601 4.208 ( -0.000 -0.000 1.601) 1.601 4.354 ( -0.000 -0.000 8.856) 8.856 4.429 ( 0.000 0.000 -0.919) 0.919 4.429 ( -0.000 -0.000 -0.919) 0.919 4.510 ( 0.000 0.000 -0.023) 0.023 4.972 ( 0.000 0.000 -4.751) 4.751 4.982 ( 0.000 0.000 -1.343) 1.343 5.468 ( 0.000 -0.000 1.746) 1.746 5.468 ( -0.000 -0.000 1.746) 1.746 5.917 ( 0.000 0.000 -4.624) 4.624 5.917 ( 0.000 0.000 -4.624) 4.624 7.077 ( -0.000 -0.000 1.949) 1.949 7.077 ( -0.000 -0.000 1.949) 1.949 7.265 ( 0.000 0.000 -0.991) 0.991 7.265 ( 0.000 0.000 -0.991) 0.991 8.078 ( -0.000 -0.000 0.885) 0.885 8.118 ( -0.000 -0.000 0.222) 0.222 9.171 ( 0.000 0.000 -1.608) 1.608 9.176 ( 0.000 0.000 -1.911) 1.911 10.483 ( -0.000 -0.000 3.408) 3.408 10.961 ( 0.000 0.000 -0.181) 0.181 11.649 ( -0.000 -0.000 1.006) 1.006 11.649 ( -0.000 0.000 1.006) 1.006 11.822 ( 0.000 -0.000 -1.034) 1.034 11.822 ( -0.000 -0.000 -1.034) 1.034 12.607 ( -0.000 -0.000 0.303) 0.303 12.645 ( 0.000 0.000 -0.169) 0.169 14.206 ( 0.000 -0.000 0.203) 0.203 14.206 ( -0.000 -0.000 0.203) 0.203 14.227 ( 0.000 0.000 -0.140) 0.140 14.227 ( 0.000 0.000 -0.140) 0.140 24.404 ( -0.000 -0.000 0.151) 0.151 24.427 ( 0.000 0.000 -0.155) 0.155 26.564 ( -0.000 -0.000 6.383) 6.383 26.564 ( -0.000 -0.000 6.383) 6.383 27.053 ( 0.000 0.000 0.140) 0.140 27.053 ( -0.000 0.000 0.140) 0.140 27.270 ( 0.000 -0.000 -0.003) 0.003 27.270 ( 0.000 0.000 -0.003) 0.003 27.818 ( 0.000 0.000 -7.538) 7.538 27.818 ( -0.000 0.000 -7.538) 7.538 27.995 ( 0.000 0.000 -1.048) 1.048 28.257 ( 0.000 0.000 -3.168) 3.168 ======================= Grid point 244 (61/65) ======================= q-point: (-0.50 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.399 ( -12.569 -7.257 8.592) 16.866 1.528 ( -4.733 -2.732 6.551) 8.531 1.652 ( 8.230 4.752 9.609) 13.515 1.799 ( -5.001 -2.888 0.508) 5.797 1.804 ( -7.250 -4.186 -1.775) 8.558 1.870 ( -3.822 -2.207 4.557) 6.344 1.893 ( 0.622 0.359 1.989) 2.114 1.966 ( 6.537 3.774 -0.676) 7.578 2.081 ( -0.024 -0.014 -0.285) 0.286 2.115 ( 1.846 1.066 1.279) 2.486 2.219 ( 7.703 4.447 -4.796) 10.105 2.453 ( 0.056 0.032 -3.292) 3.292 2.501 ( -1.035 -0.597 -3.872) 4.053 2.639 ( -3.068 -1.771 5.252) 6.335 2.648 ( -2.915 -1.683 5.134) 6.139 2.833 ( -0.485 -0.280 -11.062) 11.076 2.945 ( -4.704 -2.716 -1.858) 5.741 3.041 ( 3.821 2.206 -1.981) 4.837 3.325 ( -1.635 -0.944 6.838) 7.094 3.326 ( -2.801 -1.617 6.064) 6.872 3.458 ( -3.694 -2.133 2.936) 5.178 3.502 ( -2.312 -1.335 -0.637) 2.744 3.517 ( -4.088 -2.360 4.886) 6.794 3.618 ( 4.163 2.403 0.995) 4.909 3.621 ( 4.745 2.740 0.816) 5.540 3.662 ( 2.901 1.675 0.659) 3.414 3.892 ( -5.757 -3.324 -8.476) 10.772 4.015 ( 5.357 3.093 -8.090) 10.184 4.234 ( -1.086 -0.627 1.735) 2.141 4.257 ( 1.645 0.950 3.865) 4.307 4.350 ( -5.332 -3.079 -0.213) 6.161 4.473 ( -0.210 -0.121 3.381) 3.390 4.485 ( 5.842 3.373 -1.113) 6.838 4.497 ( 0.222 0.128 -1.320) 1.345 4.902 ( 0.005 0.003 -2.760) 2.760 4.935 ( -1.351 -0.780 -1.878) 2.441 5.509 ( 2.857 1.650 2.955) 4.429 5.549 ( 3.690 2.130 2.850) 5.126 5.822 ( -0.792 -0.457 -5.680) 5.753 5.848 ( 2.079 1.200 -4.630) 5.215 7.101 ( -0.892 -0.515 1.968) 2.221 7.119 ( 0.471 0.272 1.845) 1.923 7.233 ( -1.754 -1.012 -1.201) 2.354 7.239 ( -0.867 -0.501 -1.539) 1.836 8.089 ( -0.471 -0.272 0.735) 0.914 8.115 ( -0.867 -0.501 -0.007) 1.002 9.154 ( 1.518 0.877 -1.430) 2.263 9.158 ( 1.958 1.131 -1.233) 2.575 10.563 ( -0.322 -0.186 5.949) 5.960 10.937 ( -0.694 -0.401 -2.269) 2.406 11.672 ( 0.170 0.098 2.047) 2.057 11.687 ( 1.195 0.690 1.844) 2.303 11.805 ( 0.608 0.351 -0.892) 1.136 11.807 ( 0.450 0.260 -1.432) 1.524 12.611 ( -0.128 -0.074 0.335) 0.366 12.640 ( -0.169 -0.098 -0.386) 0.433 14.201 ( -0.624 -0.360 0.229) 0.756 14.216 ( 0.506 0.292 0.151) 0.603 14.218 ( -0.500 -0.289 -0.231) 0.622 14.229 ( 0.419 0.242 -0.198) 0.523 24.406 ( -0.060 -0.034 0.196) 0.208 24.423 ( -0.043 -0.025 -0.233) 0.238 26.675 ( -1.821 -1.051 7.910) 8.184 26.705 ( 1.692 0.977 8.233) 8.462 27.030 ( -2.640 -1.524 0.804) 3.153 27.075 ( 0.746 0.431 -0.366) 0.936 27.242 ( -1.942 -1.121 0.239) 2.255 27.290 ( 1.445 0.834 -1.111) 2.004 27.573 ( -8.932 -5.157 -9.262) 13.862 27.688 ( 2.458 1.419 -12.315) 12.638 28.031 ( 6.965 4.022 -0.870) 8.090 28.194 ( 0.347 0.200 -4.122) 4.141 ======================= Grid point 245 (62/65) ======================= q-point: (-0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.401 ( -11.604 -6.699 7.132) 15.179 1.550 ( -9.825 -5.672 5.331) 12.535 1.646 ( -7.233 -4.176 -5.443) 9.969 1.751 ( -8.464 -4.887 3.090) 10.251 1.815 ( -6.777 -3.913 -1.383) 7.947 1.875 ( 5.636 3.254 5.731) 8.672 2.016 ( 1.098 0.634 8.568) 8.662 2.047 ( 5.389 3.111 1.402) 6.379 2.098 ( 8.278 4.779 -1.689) 9.707 2.170 ( 4.253 2.456 0.243) 4.917 2.246 ( 6.153 3.552 -1.645) 7.292 2.366 ( 0.554 0.320 -6.750) 6.780 2.491 ( 0.447 0.258 2.573) 2.625 2.669 ( -0.834 -0.482 -4.967) 5.060 2.691 ( -2.564 -1.481 2.281) 3.738 2.701 ( -6.862 -3.962 7.746) 11.080 2.840 ( -5.200 -3.002 -3.488) 6.944 2.992 ( 0.059 0.034 -6.145) 6.145 3.360 ( -6.379 -3.683 4.204) 8.481 3.393 ( -2.988 -1.725 3.897) 5.205 3.449 ( -4.225 -2.439 -0.586) 4.914 3.456 ( -5.627 -3.249 0.898) 6.559 3.560 ( -0.748 -0.432 3.791) 3.888 3.631 ( -0.508 -0.293 -0.964) 1.128 3.640 ( -0.345 -0.199 -2.993) 3.019 3.725 ( -0.607 -0.350 -3.191) 3.267 3.793 ( 10.214 5.897 3.892) 12.420 3.941 ( 4.844 2.797 -6.837) 8.833 4.239 ( -2.876 -1.660 1.310) 3.570 4.301 ( -2.171 -1.254 -0.537) 2.564 4.374 ( 4.130 2.385 5.498) 7.278 4.461 ( -2.312 -1.335 -1.544) 3.084 4.469 ( -3.115 -1.799 -0.511) 3.633 4.514 ( 4.982 2.876 -2.853) 6.421 4.878 ( -0.114 -0.066 -0.795) 0.806 4.923 ( 3.125 1.804 -0.391) 3.630 5.610 ( 4.630 2.673 2.847) 6.057 5.638 ( 2.660 1.536 3.013) 4.302 5.717 ( 0.342 0.197 -5.385) 5.400 5.817 ( 4.916 2.838 -3.294) 6.562 7.117 ( -2.150 -1.242 1.565) 2.935 7.142 ( -1.507 -0.870 1.204) 2.116 7.197 ( -1.033 -0.596 -0.674) 1.370 7.199 ( -0.827 -0.477 -1.656) 1.912 8.091 ( -1.095 -0.632 0.487) 1.355 8.100 ( -1.453 -0.839 -0.088) 1.680 9.163 ( 2.987 1.725 -0.534) 3.490 9.170 ( 3.285 1.897 -0.853) 3.888 10.668 ( -0.797 -0.460 6.705) 6.768 10.870 ( -1.044 -0.603 -4.317) 4.482 11.719 ( 1.252 0.723 2.471) 2.863 11.733 ( 1.104 0.638 1.922) 2.306 11.784 ( 0.535 0.309 -1.896) 1.994 11.802 ( 1.800 1.039 -1.097) 2.350 12.615 ( -0.254 -0.147 0.378) 0.479 12.629 ( -0.339 -0.196 -0.456) 0.601 14.200 ( -0.328 -0.189 0.255) 0.456 14.208 ( -0.535 -0.309 -0.313) 0.692 14.222 ( 0.193 0.111 0.175) 0.283 14.229 ( 0.248 0.143 -0.185) 0.340 24.409 ( -0.086 -0.050 0.245) 0.264 24.418 ( -0.061 -0.035 -0.277) 0.286 26.773 ( -5.526 -3.191 7.300) 9.696 26.867 ( 0.242 0.140 8.297) 8.302 27.010 ( -2.249 -1.298 -0.465) 2.638 27.042 ( -2.173 -1.255 -2.718) 3.699 27.237 ( -1.405 -0.811 1.511) 2.216 27.265 ( -2.377 -1.372 -0.342) 2.766 27.367 ( -1.840 -1.062 -6.488) 6.827 27.487 ( 0.635 0.367 -11.713) 11.736 28.102 ( 7.492 4.326 -0.487) 8.665 28.139 ( 1.612 0.931 -3.133) 3.644 ======================= Grid point 253 (63/65) ======================= q-point: (-0.50 0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.535 ( -0.000 -12.885 6.815) 14.577 1.640 ( 0.000 -9.096 5.381) 10.568 1.761 ( -0.000 -5.322 0.391) 5.336 1.769 ( 0.000 -4.729 -2.304) 5.260 1.800 ( 0.000 -1.064 6.961) 7.042 1.921 ( 0.000 4.430 -1.460) 4.664 1.964 ( 0.000 2.917 2.145) 3.621 2.010 ( -0.000 6.845 4.900) 8.418 2.057 ( -0.000 -0.351 -1.704) 1.740 2.133 ( -0.000 5.984 -0.664) 6.021 2.144 ( 0.000 5.485 -0.201) 5.489 2.361 ( 0.000 0.667 -7.500) 7.530 2.487 ( 0.000 0.181 2.191) 2.199 2.667 ( 0.000 -0.243 -7.717) 7.721 2.729 ( 0.000 -4.421 5.455) 7.022 2.760 ( 0.000 -1.291 6.591) 6.716 2.901 ( 0.000 -4.933 -3.941) 6.314 2.978 ( 0.000 2.058 -5.009) 5.415 3.422 ( 0.000 -3.118 4.907) 5.814 3.424 ( 0.000 -4.776 5.022) 6.931 3.505 ( -0.000 -4.100 -0.471) 4.127 3.508 ( 0.000 -5.171 3.520) 6.255 3.568 ( 0.000 0.430 -1.153) 1.230 3.613 ( 0.000 -1.459 2.922) 3.266 3.651 ( 0.000 -1.156 -0.441) 1.237 3.674 ( -0.000 7.998 3.049) 8.560 3.761 ( 0.000 -0.880 -7.674) 7.724 3.878 ( 0.000 9.291 -7.768) 12.110 4.272 ( 0.000 -2.119 2.158) 3.025 4.325 ( 0.000 2.453 4.730) 5.328 4.339 ( -0.000 -5.547 -1.276) 5.692 4.449 ( -0.000 3.137 -1.062) 3.312 4.477 ( 0.000 -0.599 -0.541) 0.807 4.507 ( 0.000 1.265 -1.378) 1.870 4.878 ( 0.000 2.186 -0.327) 2.210 4.898 ( 0.000 -1.929 -1.498) 2.442 5.545 ( 0.000 -2.583 4.428) 5.126 5.626 ( 0.000 7.230 3.427) 8.001 5.737 ( 0.000 1.355 -5.447) 5.613 5.757 ( 0.000 2.142 -4.867) 5.317 7.136 ( 0.000 -1.417 2.176) 2.597 7.151 ( 0.000 0.128 1.768) 1.773 7.206 ( -0.000 -1.676 -1.821) 2.475 7.213 ( 0.000 -0.679 -1.630) 1.765 8.101 ( 0.000 -0.644 0.556) 0.851 8.113 ( 0.000 -0.866 -0.181) 0.884 9.136 ( 0.000 1.870 -0.643) 1.977 9.140 ( 0.000 2.219 -0.786) 2.354 10.675 ( 0.000 -0.382 6.853) 6.863 10.880 ( 0.000 -0.848 -4.435) 4.516 11.707 ( 0.000 -0.290 2.348) 2.366 11.724 ( 0.000 1.787 2.140) 2.788 11.782 ( -0.000 0.341 -1.313) 1.357 11.784 ( 0.000 0.962 -1.769) 2.014 12.617 ( 0.000 -0.176 0.383) 0.422 12.632 ( 0.000 -0.170 -0.462) 0.492 14.204 ( 0.000 -0.899 0.272) 0.939 14.214 ( 0.000 -0.543 -0.262) 0.602 14.219 ( 0.000 0.631 0.150) 0.649 14.226 ( 0.000 0.573 -0.226) 0.616 24.410 ( 0.000 -0.061 0.237) 0.245 24.419 ( 0.000 -0.058 -0.268) 0.274 26.831 ( -0.000 -1.875 9.027) 9.219 26.845 ( 0.000 -1.536 9.114) 9.243 27.022 ( 0.000 -4.460 -1.015) 4.574 27.071 ( 0.000 1.805 -1.662) 2.454 27.255 ( 0.000 -0.617 1.583) 1.699 27.277 ( -0.000 1.454 -0.761) 1.641 27.423 ( 0.000 -2.984 -9.730) 10.177 27.457 ( 0.000 -1.366 -11.278) 11.361 28.030 ( 0.000 4.829 0.975) 4.926 28.124 ( 0.000 1.838 -3.972) 4.376 ======================= Grid point 255 (64/65) ======================= q-point: (-0.38 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.549 ( -4.513 -11.319 -5.081) 13.202 1.549 ( -7.546 -9.568 5.081) 13.202 1.697 ( -1.446 -11.817 -2.737) 12.215 1.697 ( -9.510 -7.160 2.737) 12.215 1.913 ( -7.009 6.179 -2.310) 9.625 1.913 ( 8.856 -2.980 2.310) 9.625 2.029 ( 0.464 7.493 -3.543) 8.302 2.029 ( 6.257 4.149 3.543) 8.302 2.138 ( 2.048 5.137 -4.198) 6.943 2.138 ( 3.424 4.342 4.198) 6.943 2.243 ( 0.859 3.761 -5.801) 6.967 2.243 ( 2.828 2.625 5.801) 6.967 2.560 ( 0.548 0.423 -5.276) 5.321 2.560 ( 0.093 0.686 5.276) 5.321 2.783 ( -3.142 -4.583 -4.852) 7.377 2.783 ( -2.397 -5.013 4.852) 7.377 2.867 ( 0.006 -2.591 -7.845) 8.262 2.868 ( -2.247 -1.291 7.845) 8.262 3.434 ( -4.139 -7.305 -1.397) 8.511 3.434 ( -4.257 -7.237 1.397) 8.511 3.468 ( -2.854 -4.353 -0.532) 5.232 3.468 ( -2.343 -4.648 0.533) 5.232 3.587 ( -1.744 0.713 -2.477) 3.112 3.587 ( 1.490 -1.154 2.477) 3.112 3.672 ( -0.413 1.064 -2.137) 2.423 3.672 ( 1.128 0.175 2.137) 2.423 3.830 ( 2.803 10.158 -5.392) 11.837 3.830 ( 7.395 7.507 5.392) 11.837 4.281 ( -0.970 -3.609 -1.545) 4.044 4.281 ( -2.641 -2.644 1.545) 4.044 4.437 ( 0.425 3.667 -3.356) 4.989 4.437 ( 2.963 2.202 3.356) 4.989 4.468 ( -0.767 -1.171 -1.580) 2.111 4.468 ( -0.631 -1.250 1.580) 2.111 4.890 ( 3.284 -0.184 -0.248) 3.299 4.890 ( -1.802 2.752 0.248) 3.299 5.631 ( -3.617 1.618 -4.592) 6.066 5.631 ( 3.210 -2.324 4.592) 6.066 5.729 ( 6.120 4.290 -3.119) 8.099 5.729 ( 0.655 7.445 3.119) 8.099 7.153 ( -1.204 -2.667 -1.158) 3.147 7.153 ( -1.708 -2.376 1.158) 3.147 7.185 ( -0.340 0.207 -0.692) 0.799 7.185 ( 0.349 -0.191 0.692) 0.799 8.101 ( -0.651 -1.089 -0.302) 1.304 8.101 ( -0.618 -1.108 0.302) 1.304 9.151 ( 1.621 2.852 -0.238) 3.289 9.151 ( 1.660 2.830 0.238) 3.289 10.782 ( -0.345 -0.946 -6.069) 6.152 10.782 ( -0.647 -0.772 6.069) 6.152 11.750 ( -0.448 0.825 -2.128) 2.326 11.750 ( 0.938 0.024 2.128) 2.326 11.769 ( 1.622 1.233 -1.714) 2.663 11.769 ( 0.257 2.021 1.714) 2.663 12.623 ( -0.174 -0.243 -0.436) 0.528 12.623 ( -0.123 -0.272 0.436) 0.528 14.205 ( -0.495 -0.410 -0.317) 0.716 14.205 ( -0.108 -0.633 0.317) 0.716 14.225 ( 0.206 0.334 -0.190) 0.436 14.225 ( 0.187 0.346 0.190) 0.436 24.414 ( -0.040 -0.073 -0.271) 0.283 24.414 ( -0.043 -0.071 0.271) 0.283 26.913 ( -1.843 -8.533 -4.101) 9.645 26.913 ( -6.468 -5.863 4.101) 9.645 27.010 ( -1.733 2.774 -4.576) 5.625 27.010 ( 3.268 -0.114 4.576) 5.625 27.286 ( -1.108 -0.919 -3.013) 3.340 27.286 ( -0.242 -1.419 3.013) 3.340 27.316 ( 1.864 -0.223 -5.790) 6.086 27.316 ( -1.125 1.503 5.790) 6.086 28.092 ( 1.516 4.328 -1.954) 4.985 28.092 ( 2.990 3.477 1.954) 4.985 ======================= Grid point 333 (65/65) ======================= q-point: (-0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.757 ( 0.579 -0.334 -4.924) 4.969 1.757 ( 0.579 -0.334 4.924) 4.969 1.757 ( -0.579 0.334 -4.924) 4.969 1.757 ( -0.579 0.334 4.924) 4.969 1.830 ( 0.000 -0.000 -8.060) 8.060 1.830 ( -0.000 0.000 8.060) 8.060 2.029 ( 0.296 -0.171 -4.469) 4.482 2.029 ( -0.296 0.171 -4.469) 4.482 2.029 ( 0.296 -0.171 4.469) 4.482 2.029 ( -0.296 0.171 4.469) 4.482 2.214 ( 0.000 -0.000 -8.231) 8.231 2.214 ( 0.000 -0.000 8.231) 8.231 2.555 ( 0.000 -0.000 -5.469) 5.469 2.555 ( 0.000 -0.000 5.469) 5.469 2.860 ( 0.156 -0.090 -5.710) 5.712 2.860 ( -0.156 0.090 -5.710) 5.712 2.860 ( 0.156 -0.090 5.710) 5.712 2.860 ( -0.156 0.090 5.710) 5.712 3.517 ( 0.120 -0.069 -3.086) 3.089 3.517 ( -0.120 0.069 -3.086) 3.089 3.517 ( 0.120 -0.069 3.086) 3.089 3.517 ( -0.120 0.069 3.086) 3.089 3.661 ( -0.003 0.002 -0.069) 0.069 3.661 ( 0.006 -0.003 0.069) 0.069 3.661 ( 0.400 -0.231 -6.929) 6.944 3.661 ( -0.404 0.233 -6.929) 6.944 3.661 ( 0.403 -0.233 6.929) 6.944 3.661 ( -0.401 0.232 6.929) 6.944 4.354 ( 0.258 -0.149 -3.051) 3.065 4.354 ( 0.258 -0.149 3.051) 3.065 4.354 ( -0.258 0.149 -3.051) 3.065 4.354 ( -0.258 0.149 3.051) 3.065 4.491 ( 0.000 -0.000 -1.399) 1.399 4.491 ( 0.000 -0.000 1.399) 1.399 4.877 ( 0.000 -0.000 -1.306) 1.306 4.877 ( 0.000 -0.000 1.306) 1.306 5.651 ( 0.131 -0.076 -4.932) 4.935 5.651 ( -0.131 0.076 -4.932) 4.935 5.651 ( 0.131 -0.076 4.932) 4.935 5.651 ( -0.131 0.076 4.932) 4.935 7.182 ( 0.026 -0.015 -2.054) 2.055 7.182 ( -0.026 0.015 -2.054) 2.055 7.182 ( 0.026 -0.015 2.054) 2.055 7.182 ( -0.026 0.015 2.054) 2.055 8.112 ( 0.000 -0.000 -0.394) 0.394 8.112 ( 0.000 -0.000 0.394) 0.394 9.121 ( 0.000 -0.000 -0.102) 0.102 9.121 ( 0.000 -0.000 0.102) 0.102 10.791 ( 0.000 -0.000 -6.234) 6.234 10.791 ( 0.000 -0.000 6.234) 6.234 11.749 ( 0.026 -0.015 -2.018) 2.018 11.749 ( -0.026 0.015 -2.018) 2.018 11.749 ( 0.026 -0.015 2.018) 2.018 11.749 ( -0.026 0.015 2.018) 2.018 12.625 ( 0.000 -0.000 -0.441) 0.441 12.625 ( 0.000 -0.000 0.441) 0.441 14.216 ( 0.036 -0.021 -0.230) 0.234 14.216 ( 0.036 -0.021 0.230) 0.234 14.216 ( -0.036 0.021 -0.230) 0.234 14.216 ( -0.036 0.021 0.230) 0.234 24.414 ( 0.000 -0.000 -0.265) 0.265 24.414 ( 0.000 -0.000 0.265) 0.265 26.991 ( 0.077 -0.045 -6.611) 6.612 26.991 ( -0.077 0.045 -6.611) 6.612 26.991 ( 0.077 -0.045 6.611) 6.612 26.991 ( -0.077 0.045 6.611) 6.612 27.305 ( 0.038 -0.022 -5.164) 5.165 27.305 ( -0.038 0.022 -5.164) 5.165 27.305 ( 0.038 -0.022 5.164) 5.165 27.305 ( -0.038 0.022 5.164) 5.165 28.049 ( 0.000 -0.000 -3.327) 3.327 28.049 ( 0.000 -0.000 3.327) 3.327 =================== 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 3/36864 10.0 131.061 131.061 96.892 0.000 -0.000 -0.000 3/36864 20.0 20.252 20.252 16.298 0.000 -0.000 -0.000 3/36864 30.0 7.776 7.776 6.616 0.000 -0.000 -0.000 3/36864 40.0 4.303 4.303 3.805 0.000 -0.000 -0.000 3/36864 50.0 2.882 2.882 2.611 0.000 -0.000 -0.000 3/36864 60.0 2.153 2.153 1.978 0.000 -0.000 -0.000 3/36864 70.0 1.719 1.719 1.593 0.000 -0.000 -0.000 3/36864 80.0 1.435 1.435 1.336 0.000 -0.000 -0.000 3/36864 90.0 1.234 1.234 1.153 0.000 -0.000 -0.000 3/36864 100.0 1.084 1.084 1.015 0.000 -0.000 -0.000 3/36864 110.0 0.968 0.968 0.908 0.000 -0.000 -0.000 3/36864 120.0 0.876 0.876 0.823 0.000 -0.000 -0.000 3/36864 130.0 0.800 0.800 0.753 0.000 -0.000 -0.000 3/36864 140.0 0.737 0.737 0.694 0.000 -0.000 -0.000 3/36864 150.0 0.684 0.684 0.645 0.000 -0.000 -0.000 3/36864 160.0 0.638 0.638 0.602 0.000 -0.000 -0.000 3/36864 170.0 0.598 0.598 0.565 0.000 -0.000 -0.000 3/36864 180.0 0.563 0.563 0.532 0.000 -0.000 -0.000 3/36864 190.0 0.532 0.532 0.504 0.000 -0.000 -0.000 3/36864 200.0 0.504 0.504 0.478 0.000 -0.000 -0.000 3/36864 210.0 0.480 0.480 0.455 0.000 -0.000 -0.000 3/36864 220.0 0.457 0.457 0.434 0.000 -0.000 -0.000 3/36864 230.0 0.437 0.437 0.416 0.000 -0.000 -0.000 3/36864 240.0 0.419 0.419 0.399 0.000 -0.000 -0.000 3/36864 250.0 0.402 0.402 0.383 0.000 -0.000 -0.000 3/36864 260.0 0.386 0.386 0.369 0.000 -0.000 -0.000 3/36864 270.0 0.372 0.372 0.355 0.000 -0.000 -0.000 3/36864 280.0 0.359 0.359 0.343 0.000 -0.000 -0.000 3/36864 290.0 0.347 0.347 0.332 0.000 -0.000 -0.000 3/36864 300.0 0.335 0.335 0.321 0.000 -0.000 -0.000 3/36864 310.0 0.325 0.325 0.312 0.000 -0.000 -0.000 3/36864 320.0 0.315 0.315 0.302 0.000 -0.000 -0.000 3/36864 330.0 0.305 0.305 0.294 0.000 -0.000 -0.000 3/36864 340.0 0.297 0.297 0.286 0.000 -0.000 -0.000 3/36864 350.0 0.288 0.288 0.278 0.000 -0.000 -0.000 3/36864 360.0 0.281 0.281 0.271 0.000 -0.000 -0.000 3/36864 370.0 0.273 0.273 0.264 0.000 -0.000 -0.000 3/36864 380.0 0.266 0.266 0.258 0.000 -0.000 -0.000 3/36864 390.0 0.260 0.260 0.252 0.000 -0.000 -0.000 3/36864 400.0 0.254 0.254 0.246 0.000 -0.000 -0.000 3/36864 410.0 0.248 0.248 0.240 0.000 -0.000 -0.000 3/36864 420.0 0.242 0.242 0.235 0.000 -0.000 -0.000 3/36864 430.0 0.237 0.237 0.230 0.000 -0.000 -0.000 3/36864 440.0 0.232 0.232 0.226 0.000 -0.000 -0.000 3/36864 450.0 0.227 0.227 0.221 0.000 -0.000 -0.000 3/36864 460.0 0.222 0.222 0.217 0.000 -0.000 -0.000 3/36864 470.0 0.218 0.218 0.213 0.000 -0.000 -0.000 3/36864 480.0 0.213 0.213 0.209 0.000 -0.000 -0.000 3/36864 490.0 0.209 0.209 0.205 0.000 -0.000 -0.000 3/36864 500.0 0.205 0.205 0.201 0.000 -0.000 -0.000 3/36864 510.0 0.202 0.202 0.198 0.000 -0.000 -0.000 3/36864 520.0 0.198 0.198 0.194 0.000 -0.000 -0.000 3/36864 530.0 0.194 0.194 0.191 0.000 -0.000 -0.000 3/36864 540.0 0.191 0.191 0.188 0.000 -0.000 -0.000 3/36864 550.0 0.188 0.188 0.185 0.000 -0.000 -0.000 3/36864 560.0 0.185 0.185 0.182 0.000 -0.000 -0.000 3/36864 570.0 0.182 0.182 0.179 0.000 -0.000 -0.000 3/36864 580.0 0.179 0.179 0.176 0.000 -0.000 -0.000 3/36864 590.0 0.176 0.176 0.174 0.000 -0.000 -0.000 3/36864 600.0 0.173 0.173 0.171 0.000 -0.000 -0.000 3/36864 610.0 0.170 0.170 0.168 0.000 -0.000 -0.000 3/36864 620.0 0.168 0.168 0.166 0.000 -0.000 -0.000 3/36864 630.0 0.165 0.165 0.164 0.000 -0.000 -0.000 3/36864 640.0 0.163 0.163 0.161 0.000 -0.000 -0.000 3/36864 650.0 0.161 0.161 0.159 0.000 -0.000 -0.000 3/36864 660.0 0.158 0.158 0.157 0.000 -0.000 -0.000 3/36864 670.0 0.156 0.156 0.155 0.000 -0.000 -0.000 3/36864 680.0 0.154 0.154 0.153 0.000 -0.000 -0.000 3/36864 690.0 0.152 0.152 0.151 0.000 -0.000 -0.000 3/36864 700.0 0.150 0.150 0.149 0.000 -0.000 -0.000 3/36864 710.0 0.148 0.148 0.147 0.000 -0.000 -0.000 3/36864 720.0 0.146 0.146 0.146 0.000 -0.000 -0.000 3/36864 730.0 0.144 0.144 0.144 0.000 -0.000 -0.000 3/36864 740.0 0.142 0.142 0.142 0.000 -0.000 -0.000 3/36864 750.0 0.141 0.141 0.140 0.000 -0.000 -0.000 3/36864 760.0 0.139 0.139 0.139 0.000 -0.000 -0.000 3/36864 770.0 0.137 0.137 0.137 0.000 -0.000 -0.000 3/36864 780.0 0.136 0.136 0.136 0.000 -0.000 -0.000 3/36864 790.0 0.134 0.134 0.134 0.000 -0.000 -0.000 3/36864 800.0 0.132 0.132 0.133 0.000 -0.000 -0.000 3/36864 810.0 0.131 0.131 0.131 0.000 -0.000 -0.000 3/36864 820.0 0.129 0.129 0.130 0.000 -0.000 -0.000 3/36864 830.0 0.128 0.128 0.128 0.000 -0.000 -0.000 3/36864 840.0 0.127 0.127 0.127 0.000 -0.000 -0.000 3/36864 850.0 0.125 0.125 0.126 0.000 -0.000 -0.000 3/36864 860.0 0.124 0.124 0.124 0.000 -0.000 -0.000 3/36864 870.0 0.123 0.123 0.123 0.000 -0.000 -0.000 3/36864 880.0 0.121 0.121 0.122 0.000 -0.000 -0.000 3/36864 890.0 0.120 0.120 0.121 0.000 -0.000 -0.000 3/36864 900.0 0.119 0.119 0.120 0.000 -0.000 -0.000 3/36864 910.0 0.118 0.118 0.118 0.000 -0.000 -0.000 3/36864 920.0 0.116 0.116 0.117 0.000 -0.000 -0.000 3/36864 930.0 0.115 0.115 0.116 0.000 -0.000 -0.000 3/36864 940.0 0.114 0.114 0.115 0.000 -0.000 -0.000 3/36864 950.0 0.113 0.113 0.114 0.000 -0.000 -0.000 3/36864 960.0 0.112 0.112 0.113 0.000 -0.000 -0.000 3/36864 970.0 0.111 0.111 0.112 0.000 -0.000 -0.000 3/36864 980.0 0.110 0.110 0.111 0.000 -0.000 -0.000 3/36864 990.0 0.109 0.109 0.110 0.000 -0.000 -0.000 3/36864 1000.0 0.108 0.108 0.109 0.000 -0.000 -0.000 3/36864 Thermal conductivity related properties were written into "kappa-m888.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 01:11:34]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|