----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 20:27:03]------------------------- Compiled with OpenMP support (max 48 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 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/mnm (136) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 14.352380869999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.352380869999999 0.000000000000000 c 0.000000000000000 0.000000000000000 3.565634760000000 Atomic positions (fractional): *1 C 0.31632856644821 0.31632856644821 0.00000000000000 12.011 2 C 0.18367143355179 0.81632856644821 0.50000000000000 12.011 3 C 0.81632856644821 0.18367143355179 0.50000000000000 12.011 4 C 0.68367143355179 0.68367143355179 0.00000000000000 12.011 *5 N 0.37758245279809 0.37758245279809 0.00000000000000 14.007 6 N 0.12241754720191 0.87758245279809 0.50000000000000 14.007 7 N 0.87758245279809 0.12241754720191 0.50000000000000 14.007 8 N 0.62241754720191 0.62241754720191 0.00000000000000 14.007 *9 N 0.25552324756439 0.25552324756439 0.00000000000000 14.007 10 N 0.24447675243561 0.75552324756439 0.50000000000000 14.007 11 N 0.75552324756439 0.24447675243561 0.50000000000000 14.007 12 N 0.74447675243561 0.74447675243561 0.00000000000000 14.007 *13 N 0.47159438470140 0.81044714985918 0.00000000000000 14.007 14 N 0.52840561529860 0.18955285014082 0.00000000000000 14.007 15 N 0.31044714985918 0.02840561529860 0.50000000000000 14.007 16 N 0.68955285014082 0.97159438470140 0.50000000000000 14.007 17 N 0.81044714985918 0.47159438470140 0.00000000000000 14.007 18 N 0.02840561529860 0.31044714985918 0.50000000000000 14.007 19 N 0.97159438470140 0.68955285014082 0.50000000000000 14.007 20 N 0.18955285014082 0.52840561529860 0.00000000000000 14.007 *21 N 0.08965840953464 0.08965840953464 0.00000000000000 14.007 22 N 0.41034159046536 0.58965840953464 0.50000000000000 14.007 23 N 0.91034159046536 0.91034159046536 0.00000000000000 14.007 24 N 0.58965840953464 0.41034159046536 0.50000000000000 14.007 *25 Ca 0.38107927468753 0.10734035509752 0.00000000000000 40.078 26 Ca 0.61892072531247 0.89265964490248 0.00000000000000 40.078 27 Ca 0.60734035509752 0.11892072531247 0.50000000000000 40.078 28 Ca 0.39265964490248 0.88107927468753 0.50000000000000 40.078 29 Ca 0.10734035509752 0.38107927468753 0.00000000000000 40.078 30 Ca 0.11892072531247 0.60734035509752 0.50000000000000 40.078 31 Ca 0.88107927468753 0.39265964490248 0.50000000000000 40.078 32 Ca 0.89265964490248 0.61892072531247 0.00000000000000 40.078 *33 Ca 0.33274343005097 0.66725656994903 0.00000000000000 40.078 34 Ca 0.83274343005097 0.83274343005097 0.50000000000000 40.078 35 Ca 0.16725656994903 0.16725656994903 0.50000000000000 40.078 36 Ca 0.66725656994903 0.33274343005097 0.00000000000000 40.078 *37 Ca 0.97975892715766 0.20445750701717 0.00000000000000 40.078 38 Ca 0.02024107284235 0.79554249298283 0.00000000000000 40.078 39 Ca 0.70445750701717 0.52024107284234 0.50000000000000 40.078 40 Ca 0.29554249298284 0.47975892715766 0.50000000000000 40.078 41 Ca 0.20445750701717 0.97975892715766 0.00000000000000 40.078 42 Ca 0.52024107284234 0.70445750701717 0.50000000000000 40.078 43 Ca 0.47975892715766 0.29554249298284 0.50000000000000 40.078 44 Ca 0.79554249298283 0.02024107284235 0.00000000000000 40.078 *45 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 46 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 -------------------------------- unit cell --------------------------------- Lattice vectors: a 14.352380869999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.352380869999999 0.000000000000000 c 0.000000000000000 0.000000000000000 3.565634760000000 Atomic positions (fractional): *1 C 0.31632856644821 0.31632856644821 0.00000000000000 12.011 > 1 2 C 0.18367143355179 0.81632856644821 0.50000000000000 12.011 > 2 3 C 0.81632856644821 0.18367143355179 0.50000000000000 12.011 > 3 4 C 0.68367143355179 0.68367143355179 0.00000000000000 12.011 > 4 *5 N 0.37758245279809 0.37758245279809 0.00000000000000 14.007 > 5 6 N 0.12241754720191 0.87758245279809 0.50000000000000 14.007 > 6 7 N 0.87758245279809 0.12241754720191 0.50000000000000 14.007 > 7 8 N 0.62241754720191 0.62241754720191 0.00000000000000 14.007 > 8 *9 N 0.25552324756439 0.25552324756439 0.00000000000000 14.007 > 9 10 N 0.24447675243561 0.75552324756439 0.50000000000000 14.007 > 10 11 N 0.75552324756439 0.24447675243561 0.50000000000000 14.007 > 11 12 N 0.74447675243561 0.74447675243561 0.00000000000000 14.007 > 12 *13 N 0.47159438470140 0.81044714985918 0.00000000000000 14.007 > 13 14 N 0.52840561529860 0.18955285014082 0.00000000000000 14.007 > 14 15 N 0.31044714985918 0.02840561529860 0.50000000000000 14.007 > 15 16 N 0.68955285014082 0.97159438470140 0.50000000000000 14.007 > 16 17 N 0.81044714985918 0.47159438470140 0.00000000000000 14.007 > 17 18 N 0.02840561529860 0.31044714985918 0.50000000000000 14.007 > 18 19 N 0.97159438470140 0.68955285014082 0.50000000000000 14.007 > 19 20 N 0.18955285014082 0.52840561529860 0.00000000000000 14.007 > 20 *21 N 0.08965840953464 0.08965840953464 0.00000000000000 14.007 > 21 22 N 0.41034159046536 0.58965840953464 0.50000000000000 14.007 > 22 23 N 0.91034159046536 0.91034159046536 0.00000000000000 14.007 > 23 24 N 0.58965840953464 0.41034159046536 0.50000000000000 14.007 > 24 *25 Ca 0.38107927468753 0.10734035509752 0.00000000000000 40.078 > 25 26 Ca 0.61892072531247 0.89265964490248 0.00000000000000 40.078 > 26 27 Ca 0.60734035509752 0.11892072531247 0.50000000000000 40.078 > 27 28 Ca 0.39265964490248 0.88107927468753 0.50000000000000 40.078 > 28 29 Ca 0.10734035509752 0.38107927468753 0.00000000000000 40.078 > 29 30 Ca 0.11892072531247 0.60734035509752 0.50000000000000 40.078 > 30 31 Ca 0.88107927468753 0.39265964490248 0.50000000000000 40.078 > 31 32 Ca 0.89265964490248 0.61892072531247 0.00000000000000 40.078 > 32 *33 Ca 0.33274343005097 0.66725656994903 0.00000000000000 40.078 > 33 34 Ca 0.83274343005097 0.83274343005097 0.50000000000000 40.078 > 34 35 Ca 0.16725656994903 0.16725656994903 0.50000000000000 40.078 > 35 36 Ca 0.66725656994903 0.33274343005097 0.00000000000000 40.078 > 36 *37 Ca 0.97975892715766 0.20445750701717 0.00000000000000 40.078 > 37 38 Ca 0.02024107284235 0.79554249298283 0.00000000000000 40.078 > 38 39 Ca 0.70445750701717 0.52024107284234 0.50000000000000 40.078 > 39 40 Ca 0.29554249298284 0.47975892715766 0.50000000000000 40.078 > 40 41 Ca 0.20445750701717 0.97975892715766 0.00000000000000 40.078 > 41 42 Ca 0.52024107284234 0.70445750701717 0.50000000000000 40.078 > 42 43 Ca 0.47975892715766 0.29554249298284 0.50000000000000 40.078 > 43 44 Ca 0.79554249298283 0.02024107284235 0.00000000000000 40.078 > 44 *45 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 45 46 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 > 46 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.352380869999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.352380869999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.696904280000000 Atomic positions (fractional): *1 C 0.31632856644821 0.31632856644821 0.00000000000000 12.011 > 1 2 C 0.31632856644821 0.31632856644821 0.33333333333333 12.011 > 1 3 C 0.31632856644821 0.31632856644821 0.66666666666667 12.011 > 1 4 C 0.18367143355179 0.81632856644821 0.16666666666667 12.011 > 2 5 C 0.18367143355179 0.81632856644821 0.50000000000000 12.011 > 2 6 C 0.18367143355179 0.81632856644821 0.83333333333333 12.011 > 2 7 C 0.81632856644821 0.18367143355179 0.16666666666667 12.011 > 3 8 C 0.81632856644821 0.18367143355179 0.50000000000000 12.011 > 3 9 C 0.81632856644821 0.18367143355179 0.83333333333333 12.011 > 3 10 C 0.68367143355179 0.68367143355179 0.00000000000000 12.011 > 4 11 C 0.68367143355179 0.68367143355179 0.33333333333333 12.011 > 4 12 C 0.68367143355179 0.68367143355179 0.66666666666667 12.011 > 4 *13 N 0.37758245279809 0.37758245279809 0.00000000000000 14.007 > 5 14 N 0.37758245279809 0.37758245279809 0.33333333333333 14.007 > 5 15 N 0.37758245279809 0.37758245279809 0.66666666666667 14.007 > 5 16 N 0.12241754720191 0.87758245279809 0.16666666666667 14.007 > 6 17 N 0.12241754720191 0.87758245279809 0.50000000000000 14.007 > 6 18 N 0.12241754720191 0.87758245279809 0.83333333333333 14.007 > 6 19 N 0.87758245279809 0.12241754720191 0.16666666666667 14.007 > 7 20 N 0.87758245279809 0.12241754720191 0.50000000000000 14.007 > 7 21 N 0.87758245279809 0.12241754720191 0.83333333333333 14.007 > 7 22 N 0.62241754720191 0.62241754720191 0.00000000000000 14.007 > 8 23 N 0.62241754720191 0.62241754720191 0.33333333333333 14.007 > 8 24 N 0.62241754720191 0.62241754720191 0.66666666666667 14.007 > 8 *25 N 0.25552324756439 0.25552324756439 0.00000000000000 14.007 > 9 26 N 0.25552324756439 0.25552324756439 0.33333333333333 14.007 > 9 27 N 0.25552324756439 0.25552324756439 0.66666666666667 14.007 > 9 28 N 0.24447675243561 0.75552324756439 0.16666666666667 14.007 > 10 29 N 0.24447675243561 0.75552324756439 0.50000000000000 14.007 > 10 30 N 0.24447675243561 0.75552324756439 0.83333333333333 14.007 > 10 31 N 0.75552324756439 0.24447675243561 0.16666666666667 14.007 > 11 32 N 0.75552324756439 0.24447675243561 0.50000000000000 14.007 > 11 33 N 0.75552324756439 0.24447675243561 0.83333333333333 14.007 > 11 34 N 0.74447675243561 0.74447675243561 0.00000000000000 14.007 > 12 35 N 0.74447675243561 0.74447675243561 0.33333333333333 14.007 > 12 36 N 0.74447675243561 0.74447675243561 0.66666666666667 14.007 > 12 *37 N 0.47159438470140 0.81044714985918 0.00000000000000 14.007 > 13 38 N 0.47159438470140 0.81044714985918 0.33333333333333 14.007 > 13 39 N 0.47159438470140 0.81044714985918 0.66666666666667 14.007 > 13 40 N 0.52840561529860 0.18955285014082 0.00000000000000 14.007 > 14 41 N 0.52840561529860 0.18955285014082 0.33333333333333 14.007 > 14 42 N 0.52840561529860 0.18955285014082 0.66666666666667 14.007 > 14 43 N 0.31044714985918 0.02840561529860 0.16666666666667 14.007 > 15 44 N 0.31044714985918 0.02840561529860 0.50000000000000 14.007 > 15 45 N 0.31044714985918 0.02840561529860 0.83333333333333 14.007 > 15 46 N 0.68955285014082 0.97159438470140 0.16666666666667 14.007 > 16 47 N 0.68955285014082 0.97159438470140 0.50000000000000 14.007 > 16 48 N 0.68955285014082 0.97159438470140 0.83333333333333 14.007 > 16 49 N 0.81044714985918 0.47159438470140 0.00000000000000 14.007 > 17 50 N 0.81044714985918 0.47159438470140 0.33333333333333 14.007 > 17 51 N 0.81044714985918 0.47159438470140 0.66666666666667 14.007 > 17 52 N 0.02840561529860 0.31044714985918 0.16666666666667 14.007 > 18 53 N 0.02840561529860 0.31044714985918 0.50000000000000 14.007 > 18 54 N 0.02840561529860 0.31044714985918 0.83333333333333 14.007 > 18 55 N 0.97159438470140 0.68955285014082 0.16666666666667 14.007 > 19 56 N 0.97159438470140 0.68955285014082 0.50000000000000 14.007 > 19 57 N 0.97159438470140 0.68955285014082 0.83333333333333 14.007 > 19 58 N 0.18955285014082 0.52840561529860 0.00000000000000 14.007 > 20 59 N 0.18955285014082 0.52840561529860 0.33333333333333 14.007 > 20 60 N 0.18955285014082 0.52840561529860 0.66666666666667 14.007 > 20 *61 N 0.08965840953464 0.08965840953464 0.00000000000000 14.007 > 21 62 N 0.08965840953464 0.08965840953464 0.33333333333333 14.007 > 21 63 N 0.08965840953464 0.08965840953464 0.66666666666667 14.007 > 21 64 N 0.41034159046536 0.58965840953464 0.16666666666667 14.007 > 22 65 N 0.41034159046536 0.58965840953464 0.50000000000000 14.007 > 22 66 N 0.41034159046536 0.58965840953464 0.83333333333333 14.007 > 22 67 N 0.91034159046536 0.91034159046536 0.00000000000000 14.007 > 23 68 N 0.91034159046536 0.91034159046536 0.33333333333333 14.007 > 23 69 N 0.91034159046536 0.91034159046536 0.66666666666667 14.007 > 23 70 N 0.58965840953464 0.41034159046536 0.16666666666667 14.007 > 24 71 N 0.58965840953464 0.41034159046536 0.50000000000000 14.007 > 24 72 N 0.58965840953464 0.41034159046536 0.83333333333333 14.007 > 24 *73 Ca 0.38107927468753 0.10734035509752 0.00000000000000 40.078 > 25 74 Ca 0.38107927468753 0.10734035509752 0.33333333333333 40.078 > 25 75 Ca 0.38107927468753 0.10734035509752 0.66666666666667 40.078 > 25 76 Ca 0.61892072531247 0.89265964490248 0.00000000000000 40.078 > 26 77 Ca 0.61892072531247 0.89265964490248 0.33333333333333 40.078 > 26 78 Ca 0.61892072531247 0.89265964490248 0.66666666666667 40.078 > 26 79 Ca 0.60734035509752 0.11892072531247 0.16666666666667 40.078 > 27 80 Ca 0.60734035509752 0.11892072531247 0.50000000000000 40.078 > 27 81 Ca 0.60734035509752 0.11892072531247 0.83333333333333 40.078 > 27 82 Ca 0.39265964490248 0.88107927468753 0.16666666666667 40.078 > 28 83 Ca 0.39265964490248 0.88107927468753 0.50000000000000 40.078 > 28 84 Ca 0.39265964490248 0.88107927468753 0.83333333333333 40.078 > 28 85 Ca 0.10734035509752 0.38107927468753 0.00000000000000 40.078 > 29 86 Ca 0.10734035509752 0.38107927468753 0.33333333333333 40.078 > 29 87 Ca 0.10734035509752 0.38107927468753 0.66666666666667 40.078 > 29 88 Ca 0.11892072531247 0.60734035509752 0.16666666666667 40.078 > 30 89 Ca 0.11892072531247 0.60734035509752 0.50000000000000 40.078 > 30 90 Ca 0.11892072531247 0.60734035509752 0.83333333333333 40.078 > 30 91 Ca 0.88107927468753 0.39265964490248 0.16666666666667 40.078 > 31 92 Ca 0.88107927468753 0.39265964490248 0.50000000000000 40.078 > 31 93 Ca 0.88107927468753 0.39265964490248 0.83333333333333 40.078 > 31 94 Ca 0.89265964490248 0.61892072531247 0.00000000000000 40.078 > 32 95 Ca 0.89265964490248 0.61892072531247 0.33333333333333 40.078 > 32 96 Ca 0.89265964490248 0.61892072531247 0.66666666666667 40.078 > 32 *97 Ca 0.33274343005097 0.66725656994903 0.00000000000000 40.078 > 33 98 Ca 0.33274343005097 0.66725656994903 0.33333333333333 40.078 > 33 99 Ca 0.33274343005097 0.66725656994903 0.66666666666667 40.078 > 33 100 Ca 0.83274343005097 0.83274343005097 0.16666666666667 40.078 > 34 101 Ca 0.83274343005097 0.83274343005097 0.50000000000000 40.078 > 34 102 Ca 0.83274343005097 0.83274343005097 0.83333333333333 40.078 > 34 103 Ca 0.16725656994903 0.16725656994903 0.16666666666667 40.078 > 35 104 Ca 0.16725656994903 0.16725656994903 0.50000000000000 40.078 > 35 105 Ca 0.16725656994903 0.16725656994903 0.83333333333333 40.078 > 35 106 Ca 0.66725656994903 0.33274343005097 0.00000000000000 40.078 > 36 107 Ca 0.66725656994903 0.33274343005097 0.33333333333333 40.078 > 36 108 Ca 0.66725656994903 0.33274343005097 0.66666666666667 40.078 > 36 *109 Ca 0.97975892715766 0.20445750701717 0.00000000000000 40.078 > 37 110 Ca 0.97975892715766 0.20445750701717 0.33333333333333 40.078 > 37 111 Ca 0.97975892715766 0.20445750701717 0.66666666666667 40.078 > 37 112 Ca 0.02024107284235 0.79554249298283 0.00000000000000 40.078 > 38 113 Ca 0.02024107284235 0.79554249298283 0.33333333333333 40.078 > 38 114 Ca 0.02024107284235 0.79554249298283 0.66666666666667 40.078 > 38 115 Ca 0.70445750701717 0.52024107284234 0.16666666666667 40.078 > 39 116 Ca 0.70445750701717 0.52024107284234 0.50000000000000 40.078 > 39 117 Ca 0.70445750701717 0.52024107284234 0.83333333333333 40.078 > 39 118 Ca 0.29554249298284 0.47975892715766 0.16666666666667 40.078 > 40 119 Ca 0.29554249298284 0.47975892715766 0.50000000000000 40.078 > 40 120 Ca 0.29554249298284 0.47975892715766 0.83333333333333 40.078 > 40 121 Ca 0.20445750701717 0.97975892715766 0.00000000000000 40.078 > 41 122 Ca 0.20445750701717 0.97975892715766 0.33333333333333 40.078 > 41 123 Ca 0.20445750701717 0.97975892715766 0.66666666666667 40.078 > 41 124 Ca 0.52024107284234 0.70445750701717 0.16666666666667 40.078 > 42 125 Ca 0.52024107284234 0.70445750701717 0.50000000000000 40.078 > 42 126 Ca 0.52024107284234 0.70445750701717 0.83333333333333 40.078 > 42 127 Ca 0.47975892715766 0.29554249298284 0.16666666666667 40.078 > 43 128 Ca 0.47975892715766 0.29554249298284 0.50000000000000 40.078 > 43 129 Ca 0.47975892715766 0.29554249298284 0.83333333333333 40.078 > 43 130 Ca 0.79554249298283 0.02024107284235 0.00000000000000 40.078 > 44 131 Ca 0.79554249298283 0.02024107284235 0.33333333333333 40.078 > 44 132 Ca 0.79554249298283 0.02024107284235 0.66666666666667 40.078 > 44 *133 Ca 0.00000000000000 0.00000000000000 0.16666666666667 40.078 > 45 134 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 45 135 Ca 0.00000000000000 0.00000000000000 0.83333333333333 40.078 > 45 136 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 > 46 137 Ca 0.50000000000000 0.50000000000000 0.33333333333333 40.078 > 46 138 Ca 0.50000000000000 0.50000000000000 0.66666666666667 40.078 > 46 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.1572252 0.0000000 0.0000000 0.0000000 6.1572252 0.0000000 0.0000000 0.0000000 5.4996815 -------------------------- Born effective charges -------------------------- 1 C 1.7981102 2.1479752 0.0000000 2.1479752 1.7981102 0.0000000 0.0000000 0.0000000 -0.6130095 2 C 1.7981102 -2.1479752 0.0000000 -2.1479752 1.7981102 0.0000000 0.0000000 0.0000000 -0.6130095 3 C 1.7981102 -2.1479752 0.0000000 -2.1479752 1.7981102 0.0000000 0.0000000 0.0000000 -0.6130095 4 C 1.7981102 2.1479752 0.0000000 2.1479752 1.7981102 0.0000000 0.0000000 0.0000000 -0.6130095 5 N -2.4781434 -0.6262725 0.0000000 -0.6262725 -2.4781434 0.0000000 0.0000000 0.0000000 -1.0882603 6 N -2.4781434 0.6262725 0.0000000 0.6262725 -2.4781434 0.0000000 0.0000000 0.0000000 -1.0882603 7 N -2.4781434 0.6262725 0.0000000 0.6262725 -2.4781434 0.0000000 0.0000000 0.0000000 -1.0882603 8 N -2.4781434 -0.6262725 0.0000000 -0.6262725 -2.4781434 0.0000000 0.0000000 0.0000000 -1.0882603 9 N -2.3268382 -0.9643777 0.0000000 -0.9643777 -2.3268382 0.0000000 0.0000000 0.0000000 -0.9500458 10 N -2.3268382 0.9643777 0.0000000 0.9643777 -2.3268382 0.0000000 0.0000000 0.0000000 -0.9500458 11 N -2.3268382 0.9643777 0.0000000 0.9643777 -2.3268382 0.0000000 0.0000000 0.0000000 -0.9500458 12 N -2.3268382 -0.9643777 0.0000000 -0.9643777 -2.3268382 0.0000000 0.0000000 0.0000000 -0.9500458 13 N -2.4090283 -0.1542014 0.0000000 0.3209618 -2.8260054 0.0000000 0.0000000 0.0000000 -3.0982871 14 N -2.4090283 -0.1542014 0.0000000 0.3209618 -2.8260054 0.0000000 0.0000000 0.0000000 -3.0982871 15 N -2.8260054 -0.3209618 0.0000000 0.1542014 -2.4090283 0.0000000 0.0000000 0.0000000 -3.0982871 16 N -2.8260054 -0.3209618 0.0000000 0.1542014 -2.4090283 0.0000000 0.0000000 0.0000000 -3.0982871 17 N -2.8260054 0.3209618 0.0000000 -0.1542014 -2.4090283 0.0000000 0.0000000 0.0000000 -3.0982871 18 N -2.4090283 0.1542014 0.0000000 -0.3209618 -2.8260054 0.0000000 0.0000000 0.0000000 -3.0982871 19 N -2.4090283 0.1542014 0.0000000 -0.3209618 -2.8260054 0.0000000 0.0000000 0.0000000 -3.0982871 20 N -2.8260054 0.3209618 0.0000000 -0.1542014 -2.4090283 0.0000000 0.0000000 0.0000000 -3.0982871 21 N -3.4349414 0.3812112 0.0000000 0.3812112 -3.4349414 0.0000000 0.0000000 0.0000000 -3.3225116 22 N -3.4349414 -0.3812112 0.0000000 -0.3812112 -3.4349414 0.0000000 0.0000000 0.0000000 -3.3225116 23 N -3.4349414 0.3812112 0.0000000 0.3812112 -3.4349414 0.0000000 0.0000000 0.0000000 -3.3225116 24 N -3.4349414 -0.3812112 0.0000000 -0.3812112 -3.4349414 0.0000000 0.0000000 0.0000000 -3.3225116 25 Ca 1.8417664 0.3378346 0.0000000 -0.0806630 1.8913942 0.0000000 0.0000000 0.0000000 1.9137860 26 Ca 1.8417664 0.3378346 0.0000000 -0.0806630 1.8913942 0.0000000 0.0000000 0.0000000 1.9137860 27 Ca 1.8913942 0.0806630 0.0000000 -0.3378346 1.8417664 0.0000000 0.0000000 0.0000000 1.9137860 28 Ca 1.8913942 0.0806630 0.0000000 -0.3378346 1.8417664 0.0000000 0.0000000 0.0000000 1.9137860 29 Ca 1.8913942 -0.0806630 0.0000000 0.3378346 1.8417664 0.0000000 0.0000000 0.0000000 1.9137860 30 Ca 1.8417664 -0.3378346 0.0000000 0.0806630 1.8913942 0.0000000 0.0000000 0.0000000 1.9137860 31 Ca 1.8417664 -0.3378346 0.0000000 0.0806630 1.8913942 0.0000000 0.0000000 0.0000000 1.9137860 32 Ca 1.8913942 -0.0806630 0.0000000 0.3378346 1.8417664 0.0000000 0.0000000 0.0000000 1.9137860 33 Ca 2.2864101 0.0926428 0.0000000 0.0926428 2.2864101 0.0000000 0.0000000 0.0000000 2.4674530 34 Ca 2.2864101 -0.0926428 0.0000000 -0.0926428 2.2864101 0.0000000 0.0000000 0.0000000 2.4674530 35 Ca 2.2864101 -0.0926428 0.0000000 -0.0926428 2.2864101 0.0000000 0.0000000 0.0000000 2.4674530 36 Ca 2.2864101 0.0926428 0.0000000 0.0926428 2.2864101 0.0000000 0.0000000 0.0000000 2.4674530 37 Ca 1.8495634 0.1510254 0.0000000 0.2254215 2.4394558 0.0000000 0.0000000 0.0000000 2.3297829 38 Ca 1.8495634 0.1510254 0.0000000 0.2254215 2.4394558 0.0000000 0.0000000 0.0000000 2.3297829 39 Ca 2.4394558 -0.2254215 0.0000000 -0.1510254 1.8495634 0.0000000 0.0000000 0.0000000 2.3297829 40 Ca 2.4394558 -0.2254215 0.0000000 -0.1510254 1.8495634 0.0000000 0.0000000 0.0000000 2.3297829 41 Ca 2.4394558 0.2254215 0.0000000 0.1510254 1.8495634 0.0000000 0.0000000 0.0000000 2.3297829 42 Ca 1.8495634 -0.1510254 0.0000000 -0.2254215 2.4394558 0.0000000 0.0000000 0.0000000 2.3297829 43 Ca 1.8495634 -0.1510254 0.0000000 -0.2254215 2.4394558 0.0000000 0.0000000 0.0000000 2.3297829 44 Ca 2.4394558 0.2254215 0.0000000 0.1510254 1.8495634 0.0000000 0.0000000 0.0000000 2.3297829 45 Ca 2.7365128 0.2718362 0.0000000 0.2718362 2.7365128 0.0000000 0.0000000 0.0000000 2.4316216 46 Ca 2.7365128 -0.2718362 0.0000000 -0.2718362 2.7365128 0.0000000 0.0000000 0.0000000 2.4316216 ---------------------------------------------------------------------------- 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: 414/414 Permutation basis: 28911/28911 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1992 Number of blocks in projector: 1992 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 238 eigenvectors found. (2) Block: 576 / 576 (2) 67 eigenvectors found. (2) Complementary block size: 33 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 11 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 552 Use submatrix version of eigh solver. (1) Block: 552 / 552 (2) Block: 250 / 552 (2) 238 eigenvectors found. (2) Block: 500 / 552 (2) 239 eigenvectors found. (2) Block: 552 / 552 (2) 43 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 540 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 4 --- Block_size: 528 Use submatrix version of eigh solver. (1) Block: 528 / 528 (2) Block: 250 / 528 (2) 250 eigenvectors found. (2) Block: 528 / 528 (2) 278 eigenvectors found. (1) 528 eigenvectors found. --- Eigsh_solver_block: 4 / 4 --- Block_size: 336 Use standard eigh solver. Tree of FC basis block matrices: - (1992, 1959), data: False |-- (336, 327), data: True |-- (528, 528), data: False |-- (528, 528), data: False |-- (278, 278), data: True |-- (250, 250), data: True |-- (552, 540), data: False |-- (552, 540), data: False |-- (552, 20), data: (552, 32) @ (32, 20) |-- (52, 43), data: True |-- (250, 239), data: True |-- (250, 238), data: True |-- (576, 564), data: False |-- (576, 564), data: False |-- (576, 21), data: (576, 33) @ (33, 21) |-- (76, 67), data: True |-- (250, 238), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 138 / 138 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 400 - Time: 0.558 Solver_block: 200 / 400 - Time: 0.488 Solver_block: 300 / 400 - Time: 0.489 Solver_block: 400 / 400 - Time: 0.493 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.071 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xy) -0.00000000 (xy) Permutation basis: 414/414 Permutation basis: 28911/28911 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1992 Number of blocks in projector: 1992 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 238 eigenvectors found. (2) Block: 576 / 576 (2) 67 eigenvectors found. (2) Complementary block size: 33 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 11 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 552 Use submatrix version of eigh solver. (1) Block: 552 / 552 (2) Block: 250 / 552 (2) 238 eigenvectors found. (2) Block: 500 / 552 (2) 239 eigenvectors found. (2) Block: 552 / 552 (2) 43 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 540 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 4 --- Block_size: 528 Use submatrix version of eigh solver. (1) Block: 528 / 528 (2) Block: 250 / 528 (2) 250 eigenvectors found. (2) Block: 528 / 528 (2) 278 eigenvectors found. (1) 528 eigenvectors found. --- Eigsh_solver_block: 4 / 4 --- Block_size: 336 Use standard eigh solver. Tree of FC basis block matrices: - (1992, 1959), data: False |-- (336, 327), data: True |-- (528, 528), data: False |-- (528, 528), data: False |-- (278, 278), data: True |-- (250, 250), data: True |-- (552, 540), data: False |-- (552, 540), data: False |-- (552, 20), data: (552, 32) @ (32, 20) |-- (52, 43), data: True |-- (250, 239), data: True |-- (250, 238), data: True |-- (576, 564), data: False |-- (576, 564), data: False |-- (576, 21), data: (576, 33) @ (33, 21) |-- (76, 67), data: True |-- (250, 238), data: True |-- (250, 238), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yx) 0.00000000 (yx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 20:27:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:27:23]------------------------- Compiled with OpenMP support (max 48 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 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/mnm (136) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 14.352380869999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.352380869999999 0.000000000000000 c 0.000000000000000 0.000000000000000 3.565634760000000 Atomic positions (fractional): 1 C 0.31632856644821 0.31632856644821 0.00000000000000 12.011 2 C 0.18367143355179 0.81632856644821 0.50000000000000 12.011 3 C 0.81632856644821 0.18367143355179 0.50000000000000 12.011 4 C 0.68367143355179 0.68367143355179 0.00000000000000 12.011 5 N 0.37758245279809 0.37758245279809 0.00000000000000 14.007 6 N 0.12241754720191 0.87758245279809 0.50000000000000 14.007 7 N 0.87758245279809 0.12241754720191 0.50000000000000 14.007 8 N 0.62241754720191 0.62241754720191 0.00000000000000 14.007 9 N 0.25552324756439 0.25552324756439 0.00000000000000 14.007 10 N 0.24447675243561 0.75552324756439 0.50000000000000 14.007 11 N 0.75552324756439 0.24447675243561 0.50000000000000 14.007 12 N 0.74447675243561 0.74447675243561 0.00000000000000 14.007 13 N 0.47159438470140 0.81044714985918 0.00000000000000 14.007 14 N 0.52840561529860 0.18955285014082 0.00000000000000 14.007 15 N 0.31044714985918 0.02840561529860 0.50000000000000 14.007 16 N 0.68955285014082 0.97159438470140 0.50000000000000 14.007 17 N 0.81044714985918 0.47159438470140 0.00000000000000 14.007 18 N 0.02840561529860 0.31044714985918 0.50000000000000 14.007 19 N 0.97159438470140 0.68955285014082 0.50000000000000 14.007 20 N 0.18955285014082 0.52840561529860 0.00000000000000 14.007 21 N 0.08965840953464 0.08965840953464 0.00000000000000 14.007 22 N 0.41034159046536 0.58965840953464 0.50000000000000 14.007 23 N 0.91034159046536 0.91034159046536 0.00000000000000 14.007 24 N 0.58965840953464 0.41034159046536 0.50000000000000 14.007 25 Ca 0.38107927468753 0.10734035509752 0.00000000000000 40.078 26 Ca 0.61892072531247 0.89265964490248 0.00000000000000 40.078 27 Ca 0.60734035509752 0.11892072531247 0.50000000000000 40.078 28 Ca 0.39265964490248 0.88107927468753 0.50000000000000 40.078 29 Ca 0.10734035509752 0.38107927468753 0.00000000000000 40.078 30 Ca 0.11892072531247 0.60734035509752 0.50000000000000 40.078 31 Ca 0.88107927468753 0.39265964490248 0.50000000000000 40.078 32 Ca 0.89265964490248 0.61892072531247 0.00000000000000 40.078 33 Ca 0.33274343005097 0.66725656994903 0.00000000000000 40.078 34 Ca 0.83274343005097 0.83274343005097 0.50000000000000 40.078 35 Ca 0.16725656994903 0.16725656994903 0.50000000000000 40.078 36 Ca 0.66725656994903 0.33274343005097 0.00000000000000 40.078 37 Ca 0.97975892715766 0.20445750701717 0.00000000000000 40.078 38 Ca 0.02024107284235 0.79554249298283 0.00000000000000 40.078 39 Ca 0.70445750701717 0.52024107284234 0.50000000000000 40.078 40 Ca 0.29554249298284 0.47975892715766 0.50000000000000 40.078 41 Ca 0.20445750701717 0.97975892715766 0.00000000000000 40.078 42 Ca 0.52024107284234 0.70445750701717 0.50000000000000 40.078 43 Ca 0.47975892715766 0.29554249298284 0.50000000000000 40.078 44 Ca 0.79554249298283 0.02024107284235 0.00000000000000 40.078 45 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 46 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.352380869999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.352380869999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.696904280000000 Atomic positions (fractional): 1 C 0.31632856644821 0.31632856644821 0.00000000000000 12.011 > 1 2 C 0.31632856644821 0.31632856644821 0.33333333333333 12.011 > 1 3 C 0.31632856644821 0.31632856644821 0.66666666666667 12.011 > 1 4 C 0.18367143355179 0.81632856644821 0.16666666666667 12.011 > 4 5 C 0.18367143355179 0.81632856644821 0.50000000000000 12.011 > 4 6 C 0.18367143355179 0.81632856644821 0.83333333333333 12.011 > 4 7 C 0.81632856644821 0.18367143355179 0.16666666666667 12.011 > 7 8 C 0.81632856644821 0.18367143355179 0.50000000000000 12.011 > 7 9 C 0.81632856644821 0.18367143355179 0.83333333333333 12.011 > 7 10 C 0.68367143355179 0.68367143355179 0.00000000000000 12.011 > 10 11 C 0.68367143355179 0.68367143355179 0.33333333333333 12.011 > 10 12 C 0.68367143355179 0.68367143355179 0.66666666666667 12.011 > 10 13 N 0.37758245279809 0.37758245279809 0.00000000000000 14.007 > 13 14 N 0.37758245279809 0.37758245279809 0.33333333333333 14.007 > 13 15 N 0.37758245279809 0.37758245279809 0.66666666666667 14.007 > 13 16 N 0.12241754720191 0.87758245279809 0.16666666666667 14.007 > 16 17 N 0.12241754720191 0.87758245279809 0.50000000000000 14.007 > 16 18 N 0.12241754720191 0.87758245279809 0.83333333333333 14.007 > 16 19 N 0.87758245279809 0.12241754720191 0.16666666666667 14.007 > 19 20 N 0.87758245279809 0.12241754720191 0.50000000000000 14.007 > 19 21 N 0.87758245279809 0.12241754720191 0.83333333333333 14.007 > 19 22 N 0.62241754720191 0.62241754720191 0.00000000000000 14.007 > 22 23 N 0.62241754720191 0.62241754720191 0.33333333333333 14.007 > 22 24 N 0.62241754720191 0.62241754720191 0.66666666666667 14.007 > 22 25 N 0.25552324756439 0.25552324756439 0.00000000000000 14.007 > 25 26 N 0.25552324756439 0.25552324756439 0.33333333333333 14.007 > 25 27 N 0.25552324756439 0.25552324756439 0.66666666666667 14.007 > 25 28 N 0.24447675243561 0.75552324756439 0.16666666666667 14.007 > 28 29 N 0.24447675243561 0.75552324756439 0.50000000000000 14.007 > 28 30 N 0.24447675243561 0.75552324756439 0.83333333333333 14.007 > 28 31 N 0.75552324756439 0.24447675243561 0.16666666666667 14.007 > 31 32 N 0.75552324756439 0.24447675243561 0.50000000000000 14.007 > 31 33 N 0.75552324756439 0.24447675243561 0.83333333333333 14.007 > 31 34 N 0.74447675243561 0.74447675243561 0.00000000000000 14.007 > 34 35 N 0.74447675243561 0.74447675243561 0.33333333333333 14.007 > 34 36 N 0.74447675243561 0.74447675243561 0.66666666666667 14.007 > 34 37 N 0.47159438470140 0.81044714985918 0.00000000000000 14.007 > 37 38 N 0.47159438470140 0.81044714985918 0.33333333333333 14.007 > 37 39 N 0.47159438470140 0.81044714985918 0.66666666666667 14.007 > 37 40 N 0.52840561529860 0.18955285014082 0.00000000000000 14.007 > 40 41 N 0.52840561529860 0.18955285014082 0.33333333333333 14.007 > 40 42 N 0.52840561529860 0.18955285014082 0.66666666666667 14.007 > 40 43 N 0.31044714985918 0.02840561529860 0.16666666666667 14.007 > 43 44 N 0.31044714985918 0.02840561529860 0.50000000000000 14.007 > 43 45 N 0.31044714985918 0.02840561529860 0.83333333333333 14.007 > 43 46 N 0.68955285014082 0.97159438470140 0.16666666666667 14.007 > 46 47 N 0.68955285014082 0.97159438470140 0.50000000000000 14.007 > 46 48 N 0.68955285014082 0.97159438470140 0.83333333333333 14.007 > 46 49 N 0.81044714985918 0.47159438470140 0.00000000000000 14.007 > 49 50 N 0.81044714985918 0.47159438470140 0.33333333333333 14.007 > 49 51 N 0.81044714985918 0.47159438470140 0.66666666666667 14.007 > 49 52 N 0.02840561529860 0.31044714985918 0.16666666666667 14.007 > 52 53 N 0.02840561529860 0.31044714985918 0.50000000000000 14.007 > 52 54 N 0.02840561529860 0.31044714985918 0.83333333333333 14.007 > 52 55 N 0.97159438470140 0.68955285014082 0.16666666666667 14.007 > 55 56 N 0.97159438470140 0.68955285014082 0.50000000000000 14.007 > 55 57 N 0.97159438470140 0.68955285014082 0.83333333333333 14.007 > 55 58 N 0.18955285014082 0.52840561529860 0.00000000000000 14.007 > 58 59 N 0.18955285014082 0.52840561529860 0.33333333333333 14.007 > 58 60 N 0.18955285014082 0.52840561529860 0.66666666666667 14.007 > 58 61 N 0.08965840953464 0.08965840953464 0.00000000000000 14.007 > 61 62 N 0.08965840953464 0.08965840953464 0.33333333333333 14.007 > 61 63 N 0.08965840953464 0.08965840953464 0.66666666666667 14.007 > 61 64 N 0.41034159046536 0.58965840953464 0.16666666666667 14.007 > 64 65 N 0.41034159046536 0.58965840953464 0.50000000000000 14.007 > 64 66 N 0.41034159046536 0.58965840953464 0.83333333333333 14.007 > 64 67 N 0.91034159046536 0.91034159046536 0.00000000000000 14.007 > 67 68 N 0.91034159046536 0.91034159046536 0.33333333333333 14.007 > 67 69 N 0.91034159046536 0.91034159046536 0.66666666666667 14.007 > 67 70 N 0.58965840953464 0.41034159046536 0.16666666666667 14.007 > 70 71 N 0.58965840953464 0.41034159046536 0.50000000000000 14.007 > 70 72 N 0.58965840953464 0.41034159046536 0.83333333333333 14.007 > 70 73 Ca 0.38107927468753 0.10734035509752 0.00000000000000 40.078 > 73 74 Ca 0.38107927468753 0.10734035509752 0.33333333333333 40.078 > 73 75 Ca 0.38107927468753 0.10734035509752 0.66666666666667 40.078 > 73 76 Ca 0.61892072531247 0.89265964490248 0.00000000000000 40.078 > 76 77 Ca 0.61892072531247 0.89265964490248 0.33333333333333 40.078 > 76 78 Ca 0.61892072531247 0.89265964490248 0.66666666666667 40.078 > 76 79 Ca 0.60734035509752 0.11892072531247 0.16666666666667 40.078 > 79 80 Ca 0.60734035509752 0.11892072531247 0.50000000000000 40.078 > 79 81 Ca 0.60734035509752 0.11892072531247 0.83333333333333 40.078 > 79 82 Ca 0.39265964490248 0.88107927468753 0.16666666666667 40.078 > 82 83 Ca 0.39265964490248 0.88107927468753 0.50000000000000 40.078 > 82 84 Ca 0.39265964490248 0.88107927468753 0.83333333333333 40.078 > 82 85 Ca 0.10734035509752 0.38107927468753 0.00000000000000 40.078 > 85 86 Ca 0.10734035509752 0.38107927468753 0.33333333333333 40.078 > 85 87 Ca 0.10734035509752 0.38107927468753 0.66666666666667 40.078 > 85 88 Ca 0.11892072531247 0.60734035509752 0.16666666666667 40.078 > 88 89 Ca 0.11892072531247 0.60734035509752 0.50000000000000 40.078 > 88 90 Ca 0.11892072531247 0.60734035509752 0.83333333333333 40.078 > 88 91 Ca 0.88107927468753 0.39265964490248 0.16666666666667 40.078 > 91 92 Ca 0.88107927468753 0.39265964490248 0.50000000000000 40.078 > 91 93 Ca 0.88107927468753 0.39265964490248 0.83333333333333 40.078 > 91 94 Ca 0.89265964490248 0.61892072531247 0.00000000000000 40.078 > 94 95 Ca 0.89265964490248 0.61892072531247 0.33333333333333 40.078 > 94 96 Ca 0.89265964490248 0.61892072531247 0.66666666666667 40.078 > 94 97 Ca 0.33274343005097 0.66725656994903 0.00000000000000 40.078 > 97 98 Ca 0.33274343005097 0.66725656994903 0.33333333333333 40.078 > 97 99 Ca 0.33274343005097 0.66725656994903 0.66666666666667 40.078 > 97 100 Ca 0.83274343005097 0.83274343005097 0.16666666666667 40.078 > 100 101 Ca 0.83274343005097 0.83274343005097 0.50000000000000 40.078 > 100 102 Ca 0.83274343005097 0.83274343005097 0.83333333333333 40.078 > 100 103 Ca 0.16725656994903 0.16725656994903 0.16666666666667 40.078 > 103 104 Ca 0.16725656994903 0.16725656994903 0.50000000000000 40.078 > 103 105 Ca 0.16725656994903 0.16725656994903 0.83333333333333 40.078 > 103 106 Ca 0.66725656994903 0.33274343005097 0.00000000000000 40.078 > 106 107 Ca 0.66725656994903 0.33274343005097 0.33333333333333 40.078 > 106 108 Ca 0.66725656994903 0.33274343005097 0.66666666666667 40.078 > 106 109 Ca 0.97975892715766 0.20445750701717 0.00000000000000 40.078 > 109 110 Ca 0.97975892715766 0.20445750701717 0.33333333333333 40.078 > 109 111 Ca 0.97975892715766 0.20445750701717 0.66666666666667 40.078 > 109 112 Ca 0.02024107284235 0.79554249298283 0.00000000000000 40.078 > 112 113 Ca 0.02024107284235 0.79554249298283 0.33333333333333 40.078 > 112 114 Ca 0.02024107284235 0.79554249298283 0.66666666666667 40.078 > 112 115 Ca 0.70445750701717 0.52024107284234 0.16666666666667 40.078 > 115 116 Ca 0.70445750701717 0.52024107284234 0.50000000000000 40.078 > 115 117 Ca 0.70445750701717 0.52024107284234 0.83333333333333 40.078 > 115 118 Ca 0.29554249298284 0.47975892715766 0.16666666666667 40.078 > 118 119 Ca 0.29554249298284 0.47975892715766 0.50000000000000 40.078 > 118 120 Ca 0.29554249298284 0.47975892715766 0.83333333333333 40.078 > 118 121 Ca 0.20445750701717 0.97975892715766 0.00000000000000 40.078 > 121 122 Ca 0.20445750701717 0.97975892715766 0.33333333333333 40.078 > 121 123 Ca 0.20445750701717 0.97975892715766 0.66666666666667 40.078 > 121 124 Ca 0.52024107284234 0.70445750701717 0.16666666666667 40.078 > 124 125 Ca 0.52024107284234 0.70445750701717 0.50000000000000 40.078 > 124 126 Ca 0.52024107284234 0.70445750701717 0.83333333333333 40.078 > 124 127 Ca 0.47975892715766 0.29554249298284 0.16666666666667 40.078 > 127 128 Ca 0.47975892715766 0.29554249298284 0.50000000000000 40.078 > 127 129 Ca 0.47975892715766 0.29554249298284 0.83333333333333 40.078 > 127 130 Ca 0.79554249298283 0.02024107284235 0.00000000000000 40.078 > 130 131 Ca 0.79554249298283 0.02024107284235 0.33333333333333 40.078 > 130 132 Ca 0.79554249298283 0.02024107284235 0.66666666666667 40.078 > 130 133 Ca 0.00000000000000 0.00000000000000 0.16666666666667 40.078 > 133 134 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 133 135 Ca 0.00000000000000 0.00000000000000 0.83333333333333 40.078 > 133 136 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 > 136 137 Ca 0.50000000000000 0.50000000000000 0.33333333333333 40.078 > 136 138 Ca 0.50000000000000 0.50000000000000 0.66666666666667 40.078 > 136 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.1572252 0.0000000 0.0000000 0.0000000 6.1572252 0.0000000 0.0000000 0.0000000 5.4996815 -------------------------- Born effective charges -------------------------- 1 C 1.7981102 2.1479752 0.0000000 2.1479752 1.7981102 0.0000000 0.0000000 0.0000000 -0.6130095 2 C 1.7981102 -2.1479752 0.0000000 -2.1479752 1.7981102 0.0000000 0.0000000 0.0000000 -0.6130095 3 C 1.7981102 -2.1479752 0.0000000 -2.1479752 1.7981102 0.0000000 0.0000000 0.0000000 -0.6130095 4 C 1.7981102 2.1479752 0.0000000 2.1479752 1.7981102 0.0000000 0.0000000 0.0000000 -0.6130095 5 N -2.4781434 -0.6262725 0.0000000 -0.6262725 -2.4781434 0.0000000 0.0000000 0.0000000 -1.0882603 6 N -2.4781434 0.6262725 0.0000000 0.6262725 -2.4781434 0.0000000 0.0000000 0.0000000 -1.0882603 7 N -2.4781434 0.6262725 0.0000000 0.6262725 -2.4781434 0.0000000 0.0000000 0.0000000 -1.0882603 8 N -2.4781434 -0.6262725 0.0000000 -0.6262725 -2.4781434 0.0000000 0.0000000 0.0000000 -1.0882603 9 N -2.3268382 -0.9643777 0.0000000 -0.9643777 -2.3268382 0.0000000 0.0000000 0.0000000 -0.9500458 10 N -2.3268382 0.9643777 0.0000000 0.9643777 -2.3268382 0.0000000 0.0000000 0.0000000 -0.9500458 11 N -2.3268382 0.9643777 0.0000000 0.9643777 -2.3268382 0.0000000 0.0000000 0.0000000 -0.9500458 12 N -2.3268382 -0.9643777 0.0000000 -0.9643777 -2.3268382 0.0000000 0.0000000 0.0000000 -0.9500458 13 N -2.4090283 -0.1542014 0.0000000 0.3209618 -2.8260054 0.0000000 0.0000000 0.0000000 -3.0982871 14 N -2.4090283 -0.1542014 0.0000000 0.3209618 -2.8260054 0.0000000 0.0000000 0.0000000 -3.0982871 15 N -2.8260054 -0.3209618 0.0000000 0.1542014 -2.4090283 0.0000000 0.0000000 0.0000000 -3.0982871 16 N -2.8260054 -0.3209618 0.0000000 0.1542014 -2.4090283 0.0000000 0.0000000 0.0000000 -3.0982871 17 N -2.8260054 0.3209618 0.0000000 -0.1542014 -2.4090283 0.0000000 0.0000000 0.0000000 -3.0982871 18 N -2.4090283 0.1542014 0.0000000 -0.3209618 -2.8260054 0.0000000 0.0000000 0.0000000 -3.0982871 19 N -2.4090283 0.1542014 0.0000000 -0.3209618 -2.8260054 0.0000000 0.0000000 0.0000000 -3.0982871 20 N -2.8260054 0.3209618 0.0000000 -0.1542014 -2.4090283 0.0000000 0.0000000 0.0000000 -3.0982871 21 N -3.4349414 0.3812112 0.0000000 0.3812112 -3.4349414 0.0000000 0.0000000 0.0000000 -3.3225116 22 N -3.4349414 -0.3812112 0.0000000 -0.3812112 -3.4349414 0.0000000 0.0000000 0.0000000 -3.3225116 23 N -3.4349414 0.3812112 0.0000000 0.3812112 -3.4349414 0.0000000 0.0000000 0.0000000 -3.3225116 24 N -3.4349414 -0.3812112 0.0000000 -0.3812112 -3.4349414 0.0000000 0.0000000 0.0000000 -3.3225116 25 Ca 1.8417664 0.3378346 0.0000000 -0.0806630 1.8913942 0.0000000 0.0000000 0.0000000 1.9137860 26 Ca 1.8417664 0.3378346 0.0000000 -0.0806630 1.8913942 0.0000000 0.0000000 0.0000000 1.9137860 27 Ca 1.8913942 0.0806630 0.0000000 -0.3378346 1.8417664 0.0000000 0.0000000 0.0000000 1.9137860 28 Ca 1.8913942 0.0806630 0.0000000 -0.3378346 1.8417664 0.0000000 0.0000000 0.0000000 1.9137860 29 Ca 1.8913942 -0.0806630 0.0000000 0.3378346 1.8417664 0.0000000 0.0000000 0.0000000 1.9137860 30 Ca 1.8417664 -0.3378346 0.0000000 0.0806630 1.8913942 0.0000000 0.0000000 0.0000000 1.9137860 31 Ca 1.8417664 -0.3378346 0.0000000 0.0806630 1.8913942 0.0000000 0.0000000 0.0000000 1.9137860 32 Ca 1.8913942 -0.0806630 0.0000000 0.3378346 1.8417664 0.0000000 0.0000000 0.0000000 1.9137860 33 Ca 2.2864101 0.0926428 0.0000000 0.0926428 2.2864101 0.0000000 0.0000000 0.0000000 2.4674530 34 Ca 2.2864101 -0.0926428 0.0000000 -0.0926428 2.2864101 0.0000000 0.0000000 0.0000000 2.4674530 35 Ca 2.2864101 -0.0926428 0.0000000 -0.0926428 2.2864101 0.0000000 0.0000000 0.0000000 2.4674530 36 Ca 2.2864101 0.0926428 0.0000000 0.0926428 2.2864101 0.0000000 0.0000000 0.0000000 2.4674530 37 Ca 1.8495634 0.1510254 0.0000000 0.2254215 2.4394558 0.0000000 0.0000000 0.0000000 2.3297829 38 Ca 1.8495634 0.1510254 0.0000000 0.2254215 2.4394558 0.0000000 0.0000000 0.0000000 2.3297829 39 Ca 2.4394558 -0.2254215 0.0000000 -0.1510254 1.8495634 0.0000000 0.0000000 0.0000000 2.3297829 40 Ca 2.4394558 -0.2254215 0.0000000 -0.1510254 1.8495634 0.0000000 0.0000000 0.0000000 2.3297829 41 Ca 2.4394558 0.2254215 0.0000000 0.1510254 1.8495634 0.0000000 0.0000000 0.0000000 2.3297829 42 Ca 1.8495634 -0.1510254 0.0000000 -0.2254215 2.4394558 0.0000000 0.0000000 0.0000000 2.3297829 43 Ca 1.8495634 -0.1510254 0.0000000 -0.2254215 2.4394558 0.0000000 0.0000000 0.0000000 2.3297829 44 Ca 2.4394558 0.2254215 0.0000000 0.1510254 1.8495634 0.0000000 0.0000000 0.0000000 2.3297829 45 Ca 2.7365128 0.2718362 0.0000000 0.2718362 2.7365128 0.0000000 0.0000000 0.0000000 2.4316216 46 Ca 2.7365128 -0.2718362 0.0000000 -0.2718362 2.7365128 0.0000000 0.0000000 0.0000000 2.4316216 ---------------------------------------------------------------------------- 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[ 13, 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[ 25, 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): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 61, 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[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 109, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 133, 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] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xyx) -0.00000000 (xyx) -0.00000000 (xxy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 20:27:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:27:52]------------------------- Compiled with OpenMP support (max 48 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 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/mnm (136) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 14.352380869999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.352380869999999 0.000000000000000 c 0.000000000000000 0.000000000000000 3.565634760000000 Atomic positions (fractional): 1 C 0.31632856644821 0.31632856644821 0.00000000000000 12.011 2 C 0.18367143355179 0.81632856644821 0.50000000000000 12.011 3 C 0.81632856644821 0.18367143355179 0.50000000000000 12.011 4 C 0.68367143355179 0.68367143355179 0.00000000000000 12.011 5 N 0.37758245279809 0.37758245279809 0.00000000000000 14.007 6 N 0.12241754720191 0.87758245279809 0.50000000000000 14.007 7 N 0.87758245279809 0.12241754720191 0.50000000000000 14.007 8 N 0.62241754720191 0.62241754720191 0.00000000000000 14.007 9 N 0.25552324756439 0.25552324756439 0.00000000000000 14.007 10 N 0.24447675243561 0.75552324756439 0.50000000000000 14.007 11 N 0.75552324756439 0.24447675243561 0.50000000000000 14.007 12 N 0.74447675243561 0.74447675243561 0.00000000000000 14.007 13 N 0.47159438470140 0.81044714985918 0.00000000000000 14.007 14 N 0.52840561529860 0.18955285014082 0.00000000000000 14.007 15 N 0.31044714985918 0.02840561529860 0.50000000000000 14.007 16 N 0.68955285014082 0.97159438470140 0.50000000000000 14.007 17 N 0.81044714985918 0.47159438470140 0.00000000000000 14.007 18 N 0.02840561529860 0.31044714985918 0.50000000000000 14.007 19 N 0.97159438470140 0.68955285014082 0.50000000000000 14.007 20 N 0.18955285014082 0.52840561529860 0.00000000000000 14.007 21 N 0.08965840953464 0.08965840953464 0.00000000000000 14.007 22 N 0.41034159046536 0.58965840953464 0.50000000000000 14.007 23 N 0.91034159046536 0.91034159046536 0.00000000000000 14.007 24 N 0.58965840953464 0.41034159046536 0.50000000000000 14.007 25 Ca 0.38107927468753 0.10734035509752 0.00000000000000 40.078 26 Ca 0.61892072531247 0.89265964490248 0.00000000000000 40.078 27 Ca 0.60734035509752 0.11892072531247 0.50000000000000 40.078 28 Ca 0.39265964490248 0.88107927468753 0.50000000000000 40.078 29 Ca 0.10734035509752 0.38107927468753 0.00000000000000 40.078 30 Ca 0.11892072531247 0.60734035509752 0.50000000000000 40.078 31 Ca 0.88107927468753 0.39265964490248 0.50000000000000 40.078 32 Ca 0.89265964490248 0.61892072531247 0.00000000000000 40.078 33 Ca 0.33274343005097 0.66725656994903 0.00000000000000 40.078 34 Ca 0.83274343005097 0.83274343005097 0.50000000000000 40.078 35 Ca 0.16725656994903 0.16725656994903 0.50000000000000 40.078 36 Ca 0.66725656994903 0.33274343005097 0.00000000000000 40.078 37 Ca 0.97975892715766 0.20445750701717 0.00000000000000 40.078 38 Ca 0.02024107284235 0.79554249298283 0.00000000000000 40.078 39 Ca 0.70445750701717 0.52024107284234 0.50000000000000 40.078 40 Ca 0.29554249298284 0.47975892715766 0.50000000000000 40.078 41 Ca 0.20445750701717 0.97975892715766 0.00000000000000 40.078 42 Ca 0.52024107284234 0.70445750701717 0.50000000000000 40.078 43 Ca 0.47975892715766 0.29554249298284 0.50000000000000 40.078 44 Ca 0.79554249298283 0.02024107284235 0.00000000000000 40.078 45 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 46 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.352380869999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.352380869999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.696904280000000 Atomic positions (fractional): 1 C 0.31632856644821 0.31632856644821 0.00000000000000 12.011 > 1 2 C 0.31632856644821 0.31632856644821 0.33333333333333 12.011 > 1 3 C 0.31632856644821 0.31632856644821 0.66666666666667 12.011 > 1 4 C 0.18367143355179 0.81632856644821 0.16666666666667 12.011 > 4 5 C 0.18367143355179 0.81632856644821 0.50000000000000 12.011 > 4 6 C 0.18367143355179 0.81632856644821 0.83333333333333 12.011 > 4 7 C 0.81632856644821 0.18367143355179 0.16666666666667 12.011 > 7 8 C 0.81632856644821 0.18367143355179 0.50000000000000 12.011 > 7 9 C 0.81632856644821 0.18367143355179 0.83333333333333 12.011 > 7 10 C 0.68367143355179 0.68367143355179 0.00000000000000 12.011 > 10 11 C 0.68367143355179 0.68367143355179 0.33333333333333 12.011 > 10 12 C 0.68367143355179 0.68367143355179 0.66666666666667 12.011 > 10 13 N 0.37758245279809 0.37758245279809 0.00000000000000 14.007 > 13 14 N 0.37758245279809 0.37758245279809 0.33333333333333 14.007 > 13 15 N 0.37758245279809 0.37758245279809 0.66666666666667 14.007 > 13 16 N 0.12241754720191 0.87758245279809 0.16666666666667 14.007 > 16 17 N 0.12241754720191 0.87758245279809 0.50000000000000 14.007 > 16 18 N 0.12241754720191 0.87758245279809 0.83333333333333 14.007 > 16 19 N 0.87758245279809 0.12241754720191 0.16666666666667 14.007 > 19 20 N 0.87758245279809 0.12241754720191 0.50000000000000 14.007 > 19 21 N 0.87758245279809 0.12241754720191 0.83333333333333 14.007 > 19 22 N 0.62241754720191 0.62241754720191 0.00000000000000 14.007 > 22 23 N 0.62241754720191 0.62241754720191 0.33333333333333 14.007 > 22 24 N 0.62241754720191 0.62241754720191 0.66666666666667 14.007 > 22 25 N 0.25552324756439 0.25552324756439 0.00000000000000 14.007 > 25 26 N 0.25552324756439 0.25552324756439 0.33333333333333 14.007 > 25 27 N 0.25552324756439 0.25552324756439 0.66666666666667 14.007 > 25 28 N 0.24447675243561 0.75552324756439 0.16666666666667 14.007 > 28 29 N 0.24447675243561 0.75552324756439 0.50000000000000 14.007 > 28 30 N 0.24447675243561 0.75552324756439 0.83333333333333 14.007 > 28 31 N 0.75552324756439 0.24447675243561 0.16666666666667 14.007 > 31 32 N 0.75552324756439 0.24447675243561 0.50000000000000 14.007 > 31 33 N 0.75552324756439 0.24447675243561 0.83333333333333 14.007 > 31 34 N 0.74447675243561 0.74447675243561 0.00000000000000 14.007 > 34 35 N 0.74447675243561 0.74447675243561 0.33333333333333 14.007 > 34 36 N 0.74447675243561 0.74447675243561 0.66666666666667 14.007 > 34 37 N 0.47159438470140 0.81044714985918 0.00000000000000 14.007 > 37 38 N 0.47159438470140 0.81044714985918 0.33333333333333 14.007 > 37 39 N 0.47159438470140 0.81044714985918 0.66666666666667 14.007 > 37 40 N 0.52840561529860 0.18955285014082 0.00000000000000 14.007 > 40 41 N 0.52840561529860 0.18955285014082 0.33333333333333 14.007 > 40 42 N 0.52840561529860 0.18955285014082 0.66666666666667 14.007 > 40 43 N 0.31044714985918 0.02840561529860 0.16666666666667 14.007 > 43 44 N 0.31044714985918 0.02840561529860 0.50000000000000 14.007 > 43 45 N 0.31044714985918 0.02840561529860 0.83333333333333 14.007 > 43 46 N 0.68955285014082 0.97159438470140 0.16666666666667 14.007 > 46 47 N 0.68955285014082 0.97159438470140 0.50000000000000 14.007 > 46 48 N 0.68955285014082 0.97159438470140 0.83333333333333 14.007 > 46 49 N 0.81044714985918 0.47159438470140 0.00000000000000 14.007 > 49 50 N 0.81044714985918 0.47159438470140 0.33333333333333 14.007 > 49 51 N 0.81044714985918 0.47159438470140 0.66666666666667 14.007 > 49 52 N 0.02840561529860 0.31044714985918 0.16666666666667 14.007 > 52 53 N 0.02840561529860 0.31044714985918 0.50000000000000 14.007 > 52 54 N 0.02840561529860 0.31044714985918 0.83333333333333 14.007 > 52 55 N 0.97159438470140 0.68955285014082 0.16666666666667 14.007 > 55 56 N 0.97159438470140 0.68955285014082 0.50000000000000 14.007 > 55 57 N 0.97159438470140 0.68955285014082 0.83333333333333 14.007 > 55 58 N 0.18955285014082 0.52840561529860 0.00000000000000 14.007 > 58 59 N 0.18955285014082 0.52840561529860 0.33333333333333 14.007 > 58 60 N 0.18955285014082 0.52840561529860 0.66666666666667 14.007 > 58 61 N 0.08965840953464 0.08965840953464 0.00000000000000 14.007 > 61 62 N 0.08965840953464 0.08965840953464 0.33333333333333 14.007 > 61 63 N 0.08965840953464 0.08965840953464 0.66666666666667 14.007 > 61 64 N 0.41034159046536 0.58965840953464 0.16666666666667 14.007 > 64 65 N 0.41034159046536 0.58965840953464 0.50000000000000 14.007 > 64 66 N 0.41034159046536 0.58965840953464 0.83333333333333 14.007 > 64 67 N 0.91034159046536 0.91034159046536 0.00000000000000 14.007 > 67 68 N 0.91034159046536 0.91034159046536 0.33333333333333 14.007 > 67 69 N 0.91034159046536 0.91034159046536 0.66666666666667 14.007 > 67 70 N 0.58965840953464 0.41034159046536 0.16666666666667 14.007 > 70 71 N 0.58965840953464 0.41034159046536 0.50000000000000 14.007 > 70 72 N 0.58965840953464 0.41034159046536 0.83333333333333 14.007 > 70 73 Ca 0.38107927468753 0.10734035509752 0.00000000000000 40.078 > 73 74 Ca 0.38107927468753 0.10734035509752 0.33333333333333 40.078 > 73 75 Ca 0.38107927468753 0.10734035509752 0.66666666666667 40.078 > 73 76 Ca 0.61892072531247 0.89265964490248 0.00000000000000 40.078 > 76 77 Ca 0.61892072531247 0.89265964490248 0.33333333333333 40.078 > 76 78 Ca 0.61892072531247 0.89265964490248 0.66666666666667 40.078 > 76 79 Ca 0.60734035509752 0.11892072531247 0.16666666666667 40.078 > 79 80 Ca 0.60734035509752 0.11892072531247 0.50000000000000 40.078 > 79 81 Ca 0.60734035509752 0.11892072531247 0.83333333333333 40.078 > 79 82 Ca 0.39265964490248 0.88107927468753 0.16666666666667 40.078 > 82 83 Ca 0.39265964490248 0.88107927468753 0.50000000000000 40.078 > 82 84 Ca 0.39265964490248 0.88107927468753 0.83333333333333 40.078 > 82 85 Ca 0.10734035509752 0.38107927468753 0.00000000000000 40.078 > 85 86 Ca 0.10734035509752 0.38107927468753 0.33333333333333 40.078 > 85 87 Ca 0.10734035509752 0.38107927468753 0.66666666666667 40.078 > 85 88 Ca 0.11892072531247 0.60734035509752 0.16666666666667 40.078 > 88 89 Ca 0.11892072531247 0.60734035509752 0.50000000000000 40.078 > 88 90 Ca 0.11892072531247 0.60734035509752 0.83333333333333 40.078 > 88 91 Ca 0.88107927468753 0.39265964490248 0.16666666666667 40.078 > 91 92 Ca 0.88107927468753 0.39265964490248 0.50000000000000 40.078 > 91 93 Ca 0.88107927468753 0.39265964490248 0.83333333333333 40.078 > 91 94 Ca 0.89265964490248 0.61892072531247 0.00000000000000 40.078 > 94 95 Ca 0.89265964490248 0.61892072531247 0.33333333333333 40.078 > 94 96 Ca 0.89265964490248 0.61892072531247 0.66666666666667 40.078 > 94 97 Ca 0.33274343005097 0.66725656994903 0.00000000000000 40.078 > 97 98 Ca 0.33274343005097 0.66725656994903 0.33333333333333 40.078 > 97 99 Ca 0.33274343005097 0.66725656994903 0.66666666666667 40.078 > 97 100 Ca 0.83274343005097 0.83274343005097 0.16666666666667 40.078 > 100 101 Ca 0.83274343005097 0.83274343005097 0.50000000000000 40.078 > 100 102 Ca 0.83274343005097 0.83274343005097 0.83333333333333 40.078 > 100 103 Ca 0.16725656994903 0.16725656994903 0.16666666666667 40.078 > 103 104 Ca 0.16725656994903 0.16725656994903 0.50000000000000 40.078 > 103 105 Ca 0.16725656994903 0.16725656994903 0.83333333333333 40.078 > 103 106 Ca 0.66725656994903 0.33274343005097 0.00000000000000 40.078 > 106 107 Ca 0.66725656994903 0.33274343005097 0.33333333333333 40.078 > 106 108 Ca 0.66725656994903 0.33274343005097 0.66666666666667 40.078 > 106 109 Ca 0.97975892715766 0.20445750701717 0.00000000000000 40.078 > 109 110 Ca 0.97975892715766 0.20445750701717 0.33333333333333 40.078 > 109 111 Ca 0.97975892715766 0.20445750701717 0.66666666666667 40.078 > 109 112 Ca 0.02024107284235 0.79554249298283 0.00000000000000 40.078 > 112 113 Ca 0.02024107284235 0.79554249298283 0.33333333333333 40.078 > 112 114 Ca 0.02024107284235 0.79554249298283 0.66666666666667 40.078 > 112 115 Ca 0.70445750701717 0.52024107284234 0.16666666666667 40.078 > 115 116 Ca 0.70445750701717 0.52024107284234 0.50000000000000 40.078 > 115 117 Ca 0.70445750701717 0.52024107284234 0.83333333333333 40.078 > 115 118 Ca 0.29554249298284 0.47975892715766 0.16666666666667 40.078 > 118 119 Ca 0.29554249298284 0.47975892715766 0.50000000000000 40.078 > 118 120 Ca 0.29554249298284 0.47975892715766 0.83333333333333 40.078 > 118 121 Ca 0.20445750701717 0.97975892715766 0.00000000000000 40.078 > 121 122 Ca 0.20445750701717 0.97975892715766 0.33333333333333 40.078 > 121 123 Ca 0.20445750701717 0.97975892715766 0.66666666666667 40.078 > 121 124 Ca 0.52024107284234 0.70445750701717 0.16666666666667 40.078 > 124 125 Ca 0.52024107284234 0.70445750701717 0.50000000000000 40.078 > 124 126 Ca 0.52024107284234 0.70445750701717 0.83333333333333 40.078 > 124 127 Ca 0.47975892715766 0.29554249298284 0.16666666666667 40.078 > 127 128 Ca 0.47975892715766 0.29554249298284 0.50000000000000 40.078 > 127 129 Ca 0.47975892715766 0.29554249298284 0.83333333333333 40.078 > 127 130 Ca 0.79554249298283 0.02024107284235 0.00000000000000 40.078 > 130 131 Ca 0.79554249298283 0.02024107284235 0.33333333333333 40.078 > 130 132 Ca 0.79554249298283 0.02024107284235 0.66666666666667 40.078 > 130 133 Ca 0.00000000000000 0.00000000000000 0.16666666666667 40.078 > 133 134 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 133 135 Ca 0.00000000000000 0.00000000000000 0.83333333333333 40.078 > 133 136 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 > 136 137 Ca 0.50000000000000 0.50000000000000 0.33333333333333 40.078 > 136 138 Ca 0.50000000000000 0.50000000000000 0.66666666666667 40.078 > 136 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.1572252 0.0000000 0.0000000 0.0000000 6.1572252 0.0000000 0.0000000 0.0000000 5.4996815 -------------------------- Born effective charges -------------------------- 1 C 1.7981102 2.1479752 0.0000000 2.1479752 1.7981102 0.0000000 0.0000000 0.0000000 -0.6130095 2 C 1.7981102 -2.1479752 0.0000000 -2.1479752 1.7981102 0.0000000 0.0000000 0.0000000 -0.6130095 3 C 1.7981102 -2.1479752 0.0000000 -2.1479752 1.7981102 0.0000000 0.0000000 0.0000000 -0.6130095 4 C 1.7981102 2.1479752 0.0000000 2.1479752 1.7981102 0.0000000 0.0000000 0.0000000 -0.6130095 5 N -2.4781434 -0.6262725 0.0000000 -0.6262725 -2.4781434 0.0000000 0.0000000 0.0000000 -1.0882603 6 N -2.4781434 0.6262725 0.0000000 0.6262725 -2.4781434 0.0000000 0.0000000 0.0000000 -1.0882603 7 N -2.4781434 0.6262725 0.0000000 0.6262725 -2.4781434 0.0000000 0.0000000 0.0000000 -1.0882603 8 N -2.4781434 -0.6262725 0.0000000 -0.6262725 -2.4781434 0.0000000 0.0000000 0.0000000 -1.0882603 9 N -2.3268382 -0.9643777 0.0000000 -0.9643777 -2.3268382 0.0000000 0.0000000 0.0000000 -0.9500458 10 N -2.3268382 0.9643777 0.0000000 0.9643777 -2.3268382 0.0000000 0.0000000 0.0000000 -0.9500458 11 N -2.3268382 0.9643777 0.0000000 0.9643777 -2.3268382 0.0000000 0.0000000 0.0000000 -0.9500458 12 N -2.3268382 -0.9643777 0.0000000 -0.9643777 -2.3268382 0.0000000 0.0000000 0.0000000 -0.9500458 13 N -2.4090283 -0.1542014 0.0000000 0.3209618 -2.8260054 0.0000000 0.0000000 0.0000000 -3.0982871 14 N -2.4090283 -0.1542014 0.0000000 0.3209618 -2.8260054 0.0000000 0.0000000 0.0000000 -3.0982871 15 N -2.8260054 -0.3209618 0.0000000 0.1542014 -2.4090283 0.0000000 0.0000000 0.0000000 -3.0982871 16 N -2.8260054 -0.3209618 0.0000000 0.1542014 -2.4090283 0.0000000 0.0000000 0.0000000 -3.0982871 17 N -2.8260054 0.3209618 0.0000000 -0.1542014 -2.4090283 0.0000000 0.0000000 0.0000000 -3.0982871 18 N -2.4090283 0.1542014 0.0000000 -0.3209618 -2.8260054 0.0000000 0.0000000 0.0000000 -3.0982871 19 N -2.4090283 0.1542014 0.0000000 -0.3209618 -2.8260054 0.0000000 0.0000000 0.0000000 -3.0982871 20 N -2.8260054 0.3209618 0.0000000 -0.1542014 -2.4090283 0.0000000 0.0000000 0.0000000 -3.0982871 21 N -3.4349414 0.3812112 0.0000000 0.3812112 -3.4349414 0.0000000 0.0000000 0.0000000 -3.3225116 22 N -3.4349414 -0.3812112 0.0000000 -0.3812112 -3.4349414 0.0000000 0.0000000 0.0000000 -3.3225116 23 N -3.4349414 0.3812112 0.0000000 0.3812112 -3.4349414 0.0000000 0.0000000 0.0000000 -3.3225116 24 N -3.4349414 -0.3812112 0.0000000 -0.3812112 -3.4349414 0.0000000 0.0000000 0.0000000 -3.3225116 25 Ca 1.8417664 0.3378346 0.0000000 -0.0806630 1.8913942 0.0000000 0.0000000 0.0000000 1.9137860 26 Ca 1.8417664 0.3378346 0.0000000 -0.0806630 1.8913942 0.0000000 0.0000000 0.0000000 1.9137860 27 Ca 1.8913942 0.0806630 0.0000000 -0.3378346 1.8417664 0.0000000 0.0000000 0.0000000 1.9137860 28 Ca 1.8913942 0.0806630 0.0000000 -0.3378346 1.8417664 0.0000000 0.0000000 0.0000000 1.9137860 29 Ca 1.8913942 -0.0806630 0.0000000 0.3378346 1.8417664 0.0000000 0.0000000 0.0000000 1.9137860 30 Ca 1.8417664 -0.3378346 0.0000000 0.0806630 1.8913942 0.0000000 0.0000000 0.0000000 1.9137860 31 Ca 1.8417664 -0.3378346 0.0000000 0.0806630 1.8913942 0.0000000 0.0000000 0.0000000 1.9137860 32 Ca 1.8913942 -0.0806630 0.0000000 0.3378346 1.8417664 0.0000000 0.0000000 0.0000000 1.9137860 33 Ca 2.2864101 0.0926428 0.0000000 0.0926428 2.2864101 0.0000000 0.0000000 0.0000000 2.4674530 34 Ca 2.2864101 -0.0926428 0.0000000 -0.0926428 2.2864101 0.0000000 0.0000000 0.0000000 2.4674530 35 Ca 2.2864101 -0.0926428 0.0000000 -0.0926428 2.2864101 0.0000000 0.0000000 0.0000000 2.4674530 36 Ca 2.2864101 0.0926428 0.0000000 0.0926428 2.2864101 0.0000000 0.0000000 0.0000000 2.4674530 37 Ca 1.8495634 0.1510254 0.0000000 0.2254215 2.4394558 0.0000000 0.0000000 0.0000000 2.3297829 38 Ca 1.8495634 0.1510254 0.0000000 0.2254215 2.4394558 0.0000000 0.0000000 0.0000000 2.3297829 39 Ca 2.4394558 -0.2254215 0.0000000 -0.1510254 1.8495634 0.0000000 0.0000000 0.0000000 2.3297829 40 Ca 2.4394558 -0.2254215 0.0000000 -0.1510254 1.8495634 0.0000000 0.0000000 0.0000000 2.3297829 41 Ca 2.4394558 0.2254215 0.0000000 0.1510254 1.8495634 0.0000000 0.0000000 0.0000000 2.3297829 42 Ca 1.8495634 -0.1510254 0.0000000 -0.2254215 2.4394558 0.0000000 0.0000000 0.0000000 2.3297829 43 Ca 1.8495634 -0.1510254 0.0000000 -0.2254215 2.4394558 0.0000000 0.0000000 0.0000000 2.3297829 44 Ca 2.4394558 0.2254215 0.0000000 0.1510254 1.8495634 0.0000000 0.0000000 0.0000000 2.3297829 45 Ca 2.7365128 0.2718362 0.0000000 0.2718362 2.7365128 0.0000000 0.0000000 0.0000000 2.4316216 46 Ca 2.7365128 -0.2718362 0.0000000 -0.2718362 2.7365128 0.0000000 0.0000000 0.0000000 2.4316216 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xyx) -0.00000000 (xyx) -0.00000000 (xxy) Max drift of fc2: 0.00000000 (yx) 0.00000000 (yx) --------------------------- 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 ... [ 3 3 14 ] 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: 0.46, Number of G-points: 315, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/24) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 24 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 1.308 ( 0.000 0.000 0.000) 0.000 1.587 ( 0.000 0.000 0.000) 0.000 1.642 ( 0.000 0.000 0.000) 0.000 2.294 ( 0.000 0.000 0.000) 0.000 2.294 ( 0.000 0.000 0.000) 0.000 2.300 ( 0.000 0.000 0.000) 0.000 2.300 ( 0.000 0.000 0.000) 0.000 2.527 ( 0.000 0.000 0.000) 0.000 2.756 ( 0.000 0.000 0.000) 0.000 2.895 ( 0.000 0.000 0.000) 0.000 2.895 ( 0.000 0.000 0.000) 0.000 2.929 ( 0.000 0.000 0.000) 0.000 3.187 ( 0.000 0.000 0.000) 0.000 3.187 ( 0.000 0.000 0.000) 0.000 3.302 ( 0.000 0.000 0.000) 0.000 3.474 ( 0.000 0.000 0.000) 0.000 3.479 ( 0.000 0.000 0.000) 0.000 3.615 ( 0.000 0.000 0.000) 0.000 3.659 ( 0.000 0.000 0.000) 0.000 3.659 ( 0.000 0.000 0.000) 0.000 3.739 ( 0.000 0.000 0.000) 0.000 3.739 ( 0.000 0.000 0.000) 0.000 3.818 ( 0.000 0.000 0.000) 0.000 3.959 ( 0.000 0.000 0.000) 0.000 4.086 ( 0.000 0.000 0.000) 0.000 4.333 ( 0.000 0.000 0.000) 0.000 4.372 ( 0.000 0.000 0.000) 0.000 4.450 ( 0.000 0.000 0.000) 0.000 4.519 ( 0.000 0.000 0.000) 0.000 4.519 ( 0.000 0.000 0.000) 0.000 4.531 ( 0.000 0.000 0.000) 0.000 4.531 ( 0.000 0.000 0.000) 0.000 4.720 ( 0.000 0.000 0.000) 0.000 4.831 ( 0.000 0.000 0.000) 0.000 4.831 ( 0.000 0.000 0.000) 0.000 4.853 ( 0.000 0.000 0.000) 0.000 4.909 ( 0.000 0.000 0.000) 0.000 4.973 ( 0.000 0.000 0.000) 0.000 5.033 ( 0.000 0.000 0.000) 0.000 5.033 ( 0.000 0.000 0.000) 0.000 5.153 ( 0.000 0.000 0.000) 0.000 5.276 ( 0.000 0.000 0.000) 0.000 5.310 ( 0.000 0.000 0.000) 0.000 5.310 ( 0.000 0.000 0.000) 0.000 5.347 ( 0.000 0.000 0.000) 0.000 5.471 ( 0.000 0.000 0.000) 0.000 5.471 ( 0.000 0.000 0.000) 0.000 5.768 ( 0.000 0.000 0.000) 0.000 5.785 ( 0.000 0.000 0.000) 0.000 5.856 ( 0.000 0.000 0.000) 0.000 5.985 ( 0.000 0.000 0.000) 0.000 5.998 ( 0.000 0.000 0.000) 0.000 6.044 ( 0.000 0.000 0.000) 0.000 6.162 ( 0.000 0.000 0.000) 0.000 6.162 ( 0.000 0.000 0.000) 0.000 6.222 ( 0.000 0.000 0.000) 0.000 6.222 ( 0.000 0.000 0.000) 0.000 6.548 ( 0.000 0.000 0.000) 0.000 6.548 ( 0.000 0.000 0.000) 0.000 6.550 ( 0.000 0.000 0.000) 0.000 6.649 ( 0.000 0.000 0.000) 0.000 6.706 ( 0.000 0.000 0.000) 0.000 6.779 ( 0.000 0.000 0.000) 0.000 6.779 ( 0.000 0.000 0.000) 0.000 6.947 ( 0.000 0.000 0.000) 0.000 7.413 ( 0.000 0.000 0.000) 0.000 7.413 ( 0.000 0.000 0.000) 0.000 7.439 ( 0.000 0.000 0.000) 0.000 7.782 ( 0.000 0.000 0.000) 0.000 8.019 ( 0.000 0.000 0.000) 0.000 8.053 ( 0.000 0.000 0.000) 0.000 8.053 ( 0.000 0.000 0.000) 0.000 8.215 ( 0.000 0.000 0.000) 0.000 8.215 ( 0.000 0.000 0.000) 0.000 8.221 ( 0.000 0.000 0.000) 0.000 8.548 ( 0.000 0.000 0.000) 0.000 8.562 ( 0.000 0.000 0.000) 0.000 8.663 ( 0.000 0.000 0.000) 0.000 8.733 ( 0.000 0.000 0.000) 0.000 8.733 ( 0.000 0.000 0.000) 0.000 8.975 ( 0.000 0.000 0.000) 0.000 8.975 ( 0.000 0.000 0.000) 0.000 9.051 ( 0.000 0.000 0.000) 0.000 9.136 ( 0.000 0.000 0.000) 0.000 9.369 ( 0.000 0.000 0.000) 0.000 9.494 ( 0.000 0.000 0.000) 0.000 9.494 ( 0.000 0.000 0.000) 0.000 10.062 ( 0.000 0.000 0.000) 0.000 10.062 ( 0.000 0.000 0.000) 0.000 10.070 ( 0.000 0.000 0.000) 0.000 10.202 ( 0.000 0.000 0.000) 0.000 10.202 ( 0.000 0.000 0.000) 0.000 10.257 ( 0.000 0.000 0.000) 0.000 10.624 ( 0.000 0.000 0.000) 0.000 10.753 ( 0.000 0.000 0.000) 0.000 10.768 ( 0.000 0.000 0.000) 0.000 11.087 ( 0.000 0.000 0.000) 0.000 11.087 ( 0.000 0.000 0.000) 0.000 11.100 ( 0.000 0.000 0.000) 0.000 11.100 ( 0.000 0.000 0.000) 0.000 11.383 ( 0.000 0.000 0.000) 0.000 11.388 ( 0.000 0.000 0.000) 0.000 11.395 ( 0.000 0.000 0.000) 0.000 12.378 ( 0.000 0.000 0.000) 0.000 12.378 ( 0.000 0.000 0.000) 0.000 12.708 ( 0.000 0.000 0.000) 0.000 12.925 ( 0.000 0.000 0.000) 0.000 12.925 ( 0.000 0.000 0.000) 0.000 12.926 ( 0.000 0.000 0.000) 0.000 13.021 ( 0.000 0.000 0.000) 0.000 13.381 ( 0.000 0.000 0.000) 0.000 13.496 ( 0.000 0.000 0.000) 0.000 13.496 ( 0.000 0.000 0.000) 0.000 13.588 ( 0.000 0.000 0.000) 0.000 14.982 ( 0.000 0.000 0.000) 0.000 15.365 ( 0.000 0.000 0.000) 0.000 15.437 ( 0.000 0.000 0.000) 0.000 16.524 ( 0.000 0.000 0.000) 0.000 16.524 ( 0.000 0.000 0.000) 0.000 18.011 ( 0.000 0.000 0.000) 0.000 18.011 ( 0.000 0.000 0.000) 0.000 18.056 ( 0.000 0.000 0.000) 0.000 18.099 ( 0.000 0.000 0.000) 0.000 18.692 ( 0.000 0.000 0.000) 0.000 18.699 ( 0.000 0.000 0.000) 0.000 18.705 ( 0.000 0.000 0.000) 0.000 18.705 ( 0.000 0.000 0.000) 0.000 38.108 ( 0.000 0.000 0.000) 0.000 38.108 ( 0.000 0.000 0.000) 0.000 38.113 ( 0.000 0.000 0.000) 0.000 38.118 ( 0.000 0.000 0.000) 0.000 61.981 ( 0.000 0.000 0.000) 0.000 62.087 ( 0.000 0.000 0.000) 0.000 62.087 ( 0.000 0.000 0.000) 0.000 62.658 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/24) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.639 ( 25.787 0.000 0.000) 25.787 0.903 ( 35.476 0.000 0.000) 35.476 1.136 ( -15.290 0.000 0.000) 15.290 1.429 ( 52.285 0.000 0.000) 52.285 1.487 ( -6.092 0.000 0.000) 6.092 1.673 ( 5.740 0.000 0.000) 5.740 2.013 ( -21.608 0.000 0.000) 21.608 2.223 ( -2.308 0.000 0.000) 2.308 2.251 ( -3.246 0.000 0.000) 3.246 2.367 ( -8.191 0.000 0.000) 8.191 2.597 ( 10.763 0.000 0.000) 10.763 2.650 ( -4.854 0.000 0.000) 4.854 2.717 ( -13.394 0.000 0.000) 13.394 2.971 ( -17.110 0.000 0.000) 17.110 2.972 ( 4.083 0.000 0.000) 4.083 3.030 ( 6.751 0.000 0.000) 6.751 3.099 ( -5.999 0.000 0.000) 5.999 3.416 ( -29.336 0.000 0.000) 29.336 3.467 ( 3.386 0.000 0.000) 3.386 3.479 ( 19.922 0.000 0.000) 19.922 3.535 ( 6.334 0.000 0.000) 6.334 3.589 ( -10.321 0.000 0.000) 10.321 3.696 ( -5.179 0.000 0.000) 5.179 3.706 ( 6.111 0.000 0.000) 6.111 3.877 ( -5.982 0.000 0.000) 5.982 3.988 ( -20.665 0.000 0.000) 20.665 4.068 ( 3.687 0.000 0.000) 3.687 4.080 ( 6.474 0.000 0.000) 6.474 4.112 ( 12.802 0.000 0.000) 12.802 4.181 ( 14.180 0.000 0.000) 14.180 4.429 ( 7.250 0.000 0.000) 7.250 4.552 ( -11.339 0.000 0.000) 11.339 4.565 ( -0.533 0.000 0.000) 0.533 4.608 ( -8.289 0.000 0.000) 8.289 4.734 ( -2.781 0.000 0.000) 2.781 4.775 ( 5.124 0.000 0.000) 5.124 4.799 ( 1.043 0.000 0.000) 1.043 4.923 ( -1.812 0.000 0.000) 1.812 4.960 ( 12.097 0.000 0.000) 12.097 4.967 ( 0.339 0.000 0.000) 0.339 4.995 ( -2.140 0.000 0.000) 2.140 5.055 ( 2.218 0.000 0.000) 2.218 5.103 ( 7.536 0.000 0.000) 7.536 5.123 ( -2.679 0.000 0.000) 2.679 5.247 ( -1.621 0.000 0.000) 1.621 5.280 ( -4.046 0.000 0.000) 4.046 5.305 ( 1.814 0.000 0.000) 1.814 5.337 ( -0.840 0.000 0.000) 0.840 5.458 ( 1.768 0.000 0.000) 1.768 5.486 ( 3.756 0.000 0.000) 3.756 5.715 ( -12.070 0.000 0.000) 12.070 5.778 ( -11.380 0.000 0.000) 11.380 5.846 ( 4.657 0.000 0.000) 4.657 5.969 ( -5.212 0.000 0.000) 5.212 6.106 ( 11.643 0.000 0.000) 11.643 6.209 ( 14.507 0.000 0.000) 14.507 6.235 ( 0.848 0.000 0.000) 0.848 6.243 ( 0.583 0.000 0.000) 0.583 6.254 ( 8.965 0.000 0.000) 8.965 6.302 ( -1.579 0.000 0.000) 1.579 6.518 ( -0.239 0.000 0.000) 0.239 6.533 ( -1.063 0.000 0.000) 1.063 6.572 ( -5.636 0.000 0.000) 5.636 6.600 ( 2.030 0.000 0.000) 2.030 6.637 ( -1.075 0.000 0.000) 1.075 6.718 ( -14.027 0.000 0.000) 14.027 6.858 ( 4.094 0.000 0.000) 4.094 6.895 ( 3.665 0.000 0.000) 3.665 7.325 ( -2.573 0.000 0.000) 2.573 7.440 ( -7.665 0.000 0.000) 7.665 7.663 ( 8.292 0.000 0.000) 8.292 7.726 ( 4.500 0.000 0.000) 4.500 7.782 ( -6.202 0.000 0.000) 6.202 7.929 ( -13.203 0.000 0.000) 13.203 8.219 ( 3.964 0.000 0.000) 3.964 8.281 ( -1.062 0.000 0.000) 1.062 8.383 ( 10.321 0.000 0.000) 10.321 8.451 ( 4.858 0.000 0.000) 4.858 8.551 ( 0.265 0.000 0.000) 0.265 8.558 ( -0.272 0.000 0.000) 0.272 8.771 ( -10.216 0.000 0.000) 10.216 8.835 ( -9.437 0.000 0.000) 9.437 8.944 ( 14.697 0.000 0.000) 14.697 8.975 ( 0.034 0.000 0.000) 0.034 8.975 ( 0.002 0.000 0.000) 0.002 8.975 ( 6.664 0.000 0.000) 6.664 9.183 ( 1.755 0.000 0.000) 1.755 9.353 ( -8.714 0.000 0.000) 8.714 9.437 ( -0.906 0.000 0.000) 0.906 9.497 ( -2.854 0.000 0.000) 2.854 9.985 ( 1.249 0.000 0.000) 1.249 10.049 ( -5.035 0.000 0.000) 5.035 10.273 ( 9.983 0.000 0.000) 9.983 10.313 ( 6.404 0.000 0.000) 6.404 10.372 ( 2.027 0.000 0.000) 2.027 10.517 ( -8.823 0.000 0.000) 8.823 10.757 ( 0.279 0.000 0.000) 0.279 10.764 ( -0.308 0.000 0.000) 0.308 11.090 ( 0.267 0.000 0.000) 0.267 11.091 ( 0.280 0.000 0.000) 0.280 11.097 ( -0.265 0.000 0.000) 0.265 11.097 ( -0.251 0.000 0.000) 0.251 11.184 ( 7.267 0.000 0.000) 7.267 11.343 ( -4.704 0.000 0.000) 4.704 11.386 ( 0.233 0.000 0.000) 0.233 11.392 ( -0.236 0.000 0.000) 0.236 12.412 ( 2.666 0.000 0.000) 2.666 12.466 ( -2.338 0.000 0.000) 2.338 12.730 ( -5.065 0.000 0.000) 5.065 12.742 ( -1.273 0.000 0.000) 1.273 12.948 ( 5.441 0.000 0.000) 5.441 13.147 ( -4.077 0.000 0.000) 4.077 13.278 ( 0.149 0.000 0.000) 0.149 13.328 ( -4.004 0.000 0.000) 4.004 13.480 ( 4.430 0.000 0.000) 4.430 13.593 ( -2.199 0.000 0.000) 2.199 14.834 ( 3.900 0.000 0.000) 3.900 14.933 ( -3.810 0.000 0.000) 3.810 15.380 ( 1.205 0.000 0.000) 1.205 15.415 ( -1.589 0.000 0.000) 1.589 16.652 ( 9.224 0.000 0.000) 9.224 16.863 ( -7.537 0.000 0.000) 7.537 18.018 ( 0.551 0.000 0.000) 0.551 18.033 ( -0.707 0.000 0.000) 0.707 18.072 ( 0.892 0.000 0.000) 0.892 18.091 ( -0.665 0.000 0.000) 0.665 18.693 ( 0.121 0.000 0.000) 0.121 18.697 ( -0.141 0.000 0.000) 0.141 18.706 ( 0.010 0.000 0.000) 0.010 18.706 ( 0.010 0.000 0.000) 0.010 38.106 ( 0.019 0.000 0.000) 0.019 38.109 ( -0.150 0.000 0.000) 0.150 38.117 ( 0.475 0.000 0.000) 0.475 38.123 ( 0.114 0.000 0.000) 0.114 62.014 ( 2.372 0.000 0.000) 2.372 62.066 ( -1.749 0.000 0.000) 1.749 62.527 ( 2.812 0.000 0.000) 2.812 62.609 ( -3.603 0.000 0.000) 3.603 ======================= Grid point 4 (3/24) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.841 ( 13.554 13.554 0.000) 19.168 0.899 ( 17.368 17.368 0.000) 24.563 1.090 ( -5.697 -5.697 0.000) 8.057 1.320 ( -9.739 -9.739 0.000) 13.773 1.574 ( -6.776 -6.776 0.000) 9.583 1.706 ( -20.309 -20.309 0.000) 28.721 2.103 ( -4.575 -4.575 0.000) 6.470 2.114 ( 36.150 36.150 0.000) 51.124 2.141 ( -6.377 -6.377 0.000) 9.019 2.478 ( 3.653 3.653 0.000) 5.166 2.547 ( 0.966 0.966 0.000) 1.366 2.566 ( 0.435 0.435 0.000) 0.616 2.774 ( -5.488 -5.488 0.000) 7.761 2.870 ( -8.844 -8.844 0.000) 12.507 3.000 ( 2.043 2.043 0.000) 2.889 3.112 ( 8.309 8.309 0.000) 11.751 3.164 ( -10.288 -10.288 0.000) 14.550 3.216 ( 2.678 2.678 0.000) 3.787 3.513 ( 2.420 2.420 0.000) 3.423 3.522 ( 7.758 7.758 0.000) 10.972 3.583 ( -2.671 -2.671 0.000) 3.777 3.735 ( 1.457 1.457 0.000) 2.060 3.737 ( 2.597 2.597 0.000) 3.673 3.820 ( -12.880 -12.880 0.000) 18.216 3.822 ( -3.897 -3.897 0.000) 5.511 3.832 ( -3.488 -3.488 0.000) 4.932 4.023 ( 6.213 6.213 0.000) 8.786 4.141 ( 8.071 8.071 0.000) 11.414 4.183 ( -2.727 -2.727 0.000) 3.857 4.199 ( 2.584 2.584 0.000) 3.654 4.479 ( 16.038 16.038 0.000) 22.682 4.492 ( 5.159 5.159 0.000) 7.296 4.586 ( 0.926 0.926 0.000) 1.309 4.606 ( -6.468 -6.468 0.000) 9.147 4.677 ( -4.433 -4.433 0.000) 6.269 4.700 ( -3.670 -3.670 0.000) 5.190 4.821 ( 0.872 0.872 0.000) 1.233 4.862 ( 3.724 3.724 0.000) 5.267 4.874 ( -17.226 -17.226 0.000) 24.362 4.915 ( -1.090 -1.090 0.000) 1.542 4.995 ( 1.524 1.524 0.000) 2.156 5.020 ( -0.081 -0.081 0.000) 0.115 5.041 ( -15.124 -15.124 0.000) 21.389 5.053 ( 1.638 1.638 0.000) 2.316 5.107 ( -1.643 -1.643 0.000) 2.324 5.137 ( -11.263 -11.263 0.000) 15.928 5.314 ( 0.679 0.679 0.000) 0.961 5.330 ( -0.567 -0.567 0.000) 0.802 5.593 ( 8.164 8.164 0.000) 11.546 5.613 ( 1.675 1.675 0.000) 2.369 5.657 ( 5.922 5.922 0.000) 8.375 5.877 ( -3.252 -3.252 0.000) 4.599 5.880 ( 2.604 2.604 0.000) 3.682 5.887 ( -3.514 -3.514 0.000) 4.969 5.942 ( -2.220 -2.220 0.000) 3.139 6.005 ( -7.599 -7.599 0.000) 10.747 6.226 ( 0.085 0.085 0.000) 0.120 6.240 ( -0.670 -0.670 0.000) 0.948 6.524 ( 0.813 0.813 0.000) 1.150 6.541 ( -0.165 -0.165 0.000) 0.233 6.547 ( 9.802 9.802 0.000) 13.862 6.550 ( 15.353 15.353 0.000) 21.713 6.604 ( 0.627 0.627 0.000) 0.887 6.625 ( -0.903 -0.903 0.000) 1.277 6.694 ( 2.714 2.714 0.000) 3.838 6.783 ( 2.232 2.232 0.000) 3.157 6.848 ( 2.934 2.934 0.000) 4.150 6.991 ( -0.770 -0.770 0.000) 1.089 7.370 ( -7.285 -7.285 0.000) 10.303 7.418 ( -2.689 -2.689 0.000) 3.802 7.580 ( -0.259 -0.259 0.000) 0.366 7.617 ( 6.742 6.742 0.000) 9.534 7.828 ( 6.249 6.249 0.000) 8.837 8.087 ( 2.561 2.561 0.000) 3.622 8.188 ( -1.491 -1.491 0.000) 2.108 8.285 ( -15.398 -15.398 0.000) 21.776 8.315 ( 4.835 4.835 0.000) 6.837 8.442 ( -1.882 -1.882 0.000) 2.661 8.553 ( 0.131 0.131 0.000) 0.186 8.557 ( -0.137 -0.137 0.000) 0.194 8.730 ( 0.762 0.762 0.000) 1.077 8.791 ( -3.150 -3.150 0.000) 4.455 8.844 ( 0.066 0.066 0.000) 0.094 8.975 ( 0.001 0.001 0.000) 0.002 8.975 ( 0.002 0.002 0.000) 0.002 9.012 ( 5.443 5.443 0.000) 7.697 9.062 ( -13.746 -13.746 0.000) 19.440 9.132 ( -1.949 -1.949 0.000) 2.757 9.611 ( 7.478 7.478 0.000) 10.576 9.722 ( 0.591 0.591 0.000) 0.836 9.958 ( 2.940 2.940 0.000) 4.158 9.999 ( 0.325 0.325 0.000) 0.460 10.305 ( 2.414 2.414 0.000) 3.414 10.366 ( 1.179 1.179 0.000) 1.668 10.436 ( 2.459 2.459 0.000) 3.478 10.463 ( -2.906 -2.906 0.000) 4.109 10.759 ( 0.139 0.139 0.000) 0.196 10.762 ( -0.154 -0.154 0.000) 0.218 11.087 ( 0.012 0.012 0.000) 0.016 11.091 ( -0.255 -0.255 0.000) 0.360 11.097 ( 0.269 0.269 0.000) 0.380 11.101 ( 0.003 0.003 0.000) 0.004 11.313 ( 6.079 6.079 0.000) 8.598 11.386 ( 0.334 0.334 0.000) 0.472 11.388 ( 0.110 0.110 0.000) 0.156 11.391 ( -0.124 -0.124 0.000) 0.176 12.446 ( 4.864 4.864 0.000) 6.879 12.540 ( 1.053 1.053 0.000) 1.489 12.800 ( 1.328 1.328 0.000) 1.879 12.862 ( 0.321 0.321 0.000) 0.454 12.881 ( -2.203 -2.203 0.000) 3.115 12.954 ( -0.834 -0.834 0.000) 1.179 13.190 ( -7.882 -7.882 0.000) 11.148 13.220 ( -3.826 -3.826 0.000) 5.411 13.427 ( -0.087 -0.087 0.000) 0.123 13.500 ( -5.698 -5.698 0.000) 8.059 14.875 ( 2.352 2.352 0.000) 3.326 14.921 ( -1.381 -1.381 0.000) 1.953 15.385 ( 0.507 0.507 0.000) 0.717 15.403 ( -0.875 -0.875 0.000) 1.238 16.732 ( 5.786 5.786 0.000) 8.182 16.848 ( -3.062 -3.062 0.000) 4.330 18.028 ( 0.729 0.729 0.000) 1.030 18.043 ( -0.096 -0.096 0.000) 0.135 18.066 ( 0.275 0.275 0.000) 0.389 18.082 ( -0.691 -0.691 0.000) 0.978 18.694 ( 0.070 0.070 0.000) 0.099 18.696 ( -0.060 -0.060 0.000) 0.085 18.705 ( 0.000 0.000 0.000) 0.000 18.706 ( -0.010 -0.010 0.000) 0.014 38.113 ( 0.344 0.344 0.000) 0.487 38.117 ( 0.088 0.088 0.000) 0.124 38.122 ( 0.447 0.447 0.000) 0.633 38.127 ( 0.132 0.132 0.000) 0.187 62.064 ( 3.319 3.319 0.000) 4.693 62.108 ( 0.637 0.637 0.000) 0.901 62.487 ( -0.151 -0.151 0.000) 0.214 62.549 ( -4.143 -4.143 0.000) 5.859 ======================= Grid point 9 (4/24) ======================= q-point: ( 0.00 0.00 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 21 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.581 ( 0.000 0.000 34.521) 34.521 0.581 ( 0.000 0.000 34.521) 34.521 1.461 ( 0.000 0.000 71.824) 71.824 1.674 ( -0.000 -0.000 8.356) 8.356 1.741 ( -0.000 0.000 9.589) 9.589 1.874 ( -0.000 -0.000 44.195) 44.195 2.165 ( 0.000 0.000 -4.825) 4.825 2.165 ( -0.000 -0.000 -4.825) 4.825 2.571 ( 0.000 0.000 5.339) 5.339 2.614 ( 0.000 0.000 16.543) 16.543 2.614 ( 0.000 0.000 16.543) 16.543 2.781 ( -0.000 -0.000 2.370) 2.370 2.896 ( 0.000 0.000 9.431) 9.431 2.896 ( 0.000 0.000 9.431) 9.431 3.027 ( 0.000 0.000 7.061) 7.061 3.283 ( 0.000 0.000 -9.961) 9.961 3.319 ( 0.000 0.000 0.610) 0.610 3.411 ( 0.000 0.000 7.559) 7.559 3.411 ( -0.000 0.000 7.559) 7.559 3.468 ( 0.000 0.000 0.718) 0.718 3.688 ( 0.000 0.000 3.365) 3.365 3.688 ( 0.000 0.000 3.365) 3.365 3.865 ( 0.000 0.000 3.866) 3.866 3.900 ( 0.000 0.000 22.235) 22.235 3.900 ( -0.000 0.000 22.235) 22.235 3.945 ( -0.000 -0.000 -0.015) 0.015 4.010 ( 0.000 -0.000 14.926) 14.926 4.040 ( 0.000 0.000 -2.887) 2.887 4.542 ( 0.000 0.000 4.302) 4.302 4.542 ( 0.000 0.000 4.302) 4.302 4.575 ( -0.000 -0.000 18.406) 18.406 4.591 ( -0.000 0.000 19.263) 19.263 4.628 ( -0.000 -0.000 16.068) 16.068 4.713 ( -0.000 0.000 15.080) 15.080 4.713 ( 0.000 0.000 15.080) 15.080 4.787 ( 0.000 -0.000 8.736) 8.736 4.824 ( -0.000 0.000 2.890) 2.890 4.988 ( 0.000 0.000 4.068) 4.068 4.988 ( 0.000 0.000 13.927) 13.927 4.988 ( 0.000 0.000 13.927) 13.927 5.082 ( 0.000 0.000 5.186) 5.186 5.082 ( 0.000 0.000 5.186) 5.186 5.204 ( 0.000 0.000 16.424) 16.424 5.347 ( 0.000 0.000 21.455) 21.455 5.348 ( 0.000 0.000 4.828) 4.828 5.348 ( 0.000 0.000 4.828) 4.828 5.418 ( 0.000 0.000 14.157) 14.157 5.424 ( 0.000 0.000 6.727) 6.727 5.480 ( -0.000 0.000 1.815) 1.815 5.480 ( -0.000 -0.000 1.815) 1.815 5.702 ( -0.000 0.000 -0.333) 0.333 5.865 ( 0.000 0.000 1.529) 1.529 5.948 ( -0.000 -0.000 10.625) 10.625 5.974 ( -0.000 0.000 -0.699) 0.699 6.025 ( 0.000 -0.000 3.040) 3.040 6.158 ( -0.000 -0.000 1.620) 1.620 6.158 ( 0.000 0.000 1.620) 1.620 6.177 ( 0.000 0.000 9.209) 9.209 6.334 ( -0.000 -0.000 8.398) 8.398 6.334 ( 0.000 0.000 8.398) 8.398 6.548 ( 0.000 -0.000 -0.464) 0.464 6.548 ( 0.000 -0.000 -0.464) 0.464 6.719 ( -0.000 -0.000 6.725) 6.725 6.842 ( 0.000 0.000 6.736) 6.736 6.842 ( 0.000 0.000 6.736) 6.736 6.854 ( -0.000 0.000 14.015) 14.015 6.857 ( 0.000 0.000 -1.492) 1.492 7.038 ( 0.000 0.000 6.416) 6.416 7.402 ( 0.000 0.000 -2.914) 2.914 7.414 ( 0.000 0.000 0.396) 0.396 7.414 ( -0.000 -0.000 0.396) 0.396 7.767 ( -0.000 -0.000 -1.222) 1.222 7.983 ( -0.000 -0.000 -3.401) 3.401 8.053 ( 0.000 0.000 0.117) 0.117 8.053 ( 0.000 0.000 0.117) 0.117 8.179 ( 0.000 0.000 -3.387) 3.387 8.179 ( 0.000 0.000 -3.387) 3.387 8.199 ( 0.000 0.000 -2.205) 2.205 8.613 ( 0.000 0.000 -4.720) 4.720 8.696 ( -0.000 -0.000 -3.630) 3.630 8.696 ( 0.000 0.000 -3.630) 3.630 8.739 ( 0.000 -0.000 13.519) 13.519 8.957 ( 0.000 0.000 -7.430) 7.430 9.031 ( -0.000 -0.000 3.832) 3.832 9.031 ( 0.000 0.000 3.832) 3.832 9.116 ( 0.000 -0.000 -0.683) 0.683 9.289 ( 0.000 0.000 -7.724) 7.724 9.466 ( -0.000 -0.000 -1.933) 1.933 9.466 ( 0.000 0.000 -1.933) 1.933 9.497 ( 0.000 0.000 1.588) 1.588 9.964 ( 0.000 0.000 -9.168) 9.168 9.980 ( 0.000 0.000 -7.680) 7.680 9.980 ( 0.000 0.000 -7.680) 7.680 10.132 ( -0.000 0.000 -5.948) 5.948 10.132 ( -0.000 0.000 -5.948) 5.948 10.417 ( 0.000 0.000 16.045) 16.045 10.504 ( 0.000 0.000 -8.396) 8.396 10.741 ( 0.000 0.000 1.243) 1.243 10.925 ( 0.000 0.000 11.441) 11.441 11.189 ( 0.000 0.000 7.966) 7.966 11.189 ( 0.000 -0.000 7.966) 7.966 11.231 ( 0.000 0.000 11.921) 11.921 11.231 ( -0.000 -0.000 11.921) 11.921 11.523 ( 0.000 0.000 9.047) 9.047 11.647 ( 0.000 0.000 23.438) 23.438 12.439 ( 0.000 -0.000 5.521) 5.521 12.439 ( 0.000 0.000 5.521) 5.521 12.658 ( 0.000 -0.000 -4.628) 4.628 12.817 ( -0.000 -0.000 -10.720) 10.720 12.884 ( -0.000 0.000 -3.260) 3.260 12.884 ( 0.000 -0.000 -3.260) 3.260 12.910 ( 0.000 0.000 -10.963) 10.963 13.346 ( 0.000 0.000 -2.700) 2.700 13.391 ( 0.000 0.000 -9.753) 9.753 13.391 ( 0.000 0.000 -9.753) 9.753 13.477 ( 0.000 -0.000 -10.711) 10.711 14.788 ( -0.000 0.000 -18.745) 18.745 15.304 ( 0.000 0.000 -5.939) 5.939 15.412 ( 0.000 0.000 -2.317) 2.317 15.426 ( 0.000 0.000 -0.939) 0.939 16.400 ( 0.000 0.000 -11.768) 11.768 16.400 ( 0.000 0.000 -11.768) 11.768 18.006 ( 0.000 0.000 -0.421) 0.421 18.006 ( -0.000 -0.000 -0.421) 0.421 18.049 ( 0.000 0.000 -0.606) 0.606 18.089 ( -0.000 0.000 -0.923) 0.923 18.710 ( 0.000 0.000 1.097) 1.097 18.717 ( 0.000 0.000 1.022) 1.022 18.719 ( 0.000 0.000 1.327) 1.327 18.719 ( -0.000 0.000 1.327) 1.327 38.102 ( 0.000 0.000 -0.529) 0.529 38.102 ( 0.000 0.000 -0.529) 0.529 38.109 ( 0.000 0.000 -0.369) 0.369 38.114 ( 0.000 0.000 -0.342) 0.342 61.926 ( -0.000 -0.000 -5.314) 5.314 62.019 ( -0.000 0.000 -6.647) 6.647 62.019 ( 0.000 0.000 -6.647) 6.647 62.522 ( 0.000 0.000 -12.829) 12.829 ======================= Grid point 10 (5/24) ======================= q-point: ( 0.33 0.00 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.065 ( 29.781 0.000 17.772) 34.681 1.144 ( 27.422 0.000 22.164) 35.259 1.602 ( -10.033 0.000 11.414) 15.197 1.666 ( -16.585 0.000 32.801) 36.756 1.756 ( 2.819 0.000 10.474) 10.847 1.838 ( 28.350 0.000 47.846) 55.614 1.976 ( -14.506 0.000 2.573) 14.733 2.251 ( 0.105 0.000 9.798) 9.798 2.508 ( -1.677 0.000 7.667) 7.848 2.516 ( -3.541 0.000 10.680) 11.252 2.626 ( 6.575 0.000 5.007) 8.264 2.746 ( -1.726 0.000 14.668) 14.769 2.843 ( -4.450 0.000 14.741) 15.398 2.914 ( -5.389 0.000 -4.789) 7.210 3.041 ( -7.353 0.000 7.034) 10.176 3.242 ( 6.597 0.000 15.537) 16.879 3.337 ( 2.228 0.000 2.396) 3.272 3.413 ( -21.839 0.000 2.871) 22.027 3.450 ( 5.868 0.000 -6.155) 8.504 3.497 ( 1.588 0.000 13.293) 13.387 3.511 ( -6.332 0.000 -0.860) 6.390 3.594 ( -5.354 0.000 4.620) 7.072 3.853 ( 5.328 0.000 7.328) 9.060 3.891 ( 1.702 0.000 15.753) 15.845 4.019 ( -4.917 0.000 3.422) 5.991 4.043 ( -5.526 0.000 9.209) 10.740 4.082 ( 7.781 0.000 7.237) 10.626 4.123 ( 4.848 0.000 11.331) 12.325 4.150 ( 18.479 0.000 3.763) 18.859 4.277 ( -11.736 0.000 21.084) 24.131 4.496 ( -2.940 0.000 0.944) 3.088 4.654 ( -10.077 0.000 5.908) 11.681 4.688 ( -0.339 0.000 18.588) 18.591 4.746 ( 2.192 0.000 15.039) 15.198 4.861 ( 2.687 0.000 3.647) 4.530 4.874 ( -5.377 0.000 9.923) 11.286 4.911 ( 5.487 0.000 9.259) 10.763 4.939 ( 0.714 0.000 3.885) 3.950 4.985 ( 0.862 0.000 10.888) 10.923 5.076 ( -3.216 0.000 7.974) 8.598 5.139 ( 6.797 0.000 5.463) 8.721 5.145 ( 4.146 0.000 12.730) 13.389 5.203 ( 2.294 0.000 11.309) 11.539 5.316 ( -3.797 0.000 17.328) 17.739 5.328 ( 4.030 0.000 10.941) 11.659 5.358 ( 1.150 0.000 8.872) 8.946 5.400 ( -0.585 0.000 7.611) 7.634 5.419 ( -1.678 0.000 6.421) 6.637 5.501 ( 1.522 0.000 6.313) 6.494 5.540 ( 5.564 0.000 8.153) 9.871 5.723 ( -11.860 0.000 2.433) 12.107 5.826 ( -11.105 0.000 5.542) 12.411 5.926 ( 8.962 0.000 5.829) 10.691 6.074 ( -3.847 0.000 7.192) 8.156 6.087 ( 12.231 0.000 -0.212) 12.232 6.178 ( 0.171 0.000 -1.916) 1.923 6.196 ( 7.488 0.000 -0.045) 7.488 6.250 ( 7.790 0.000 3.508) 8.543 6.329 ( 0.593 0.000 8.403) 8.424 6.373 ( 1.141 0.000 6.630) 6.727 6.569 ( 2.294 0.000 2.359) 3.291 6.591 ( 1.501 0.000 5.338) 5.545 6.646 ( -2.167 0.000 5.933) 6.316 6.756 ( -8.265 0.000 2.900) 8.759 6.780 ( -1.749 0.000 12.872) 12.990 6.785 ( -4.397 0.000 10.229) 11.134 6.858 ( -0.402 0.000 1.324) 1.383 6.911 ( -2.266 0.000 4.430) 4.976 7.292 ( -1.863 0.000 -1.619) 2.468 7.416 ( -7.561 0.000 -1.597) 7.728 7.644 ( 7.800 0.000 -1.648) 7.972 7.732 ( 3.368 0.000 0.664) 3.433 7.755 ( -6.033 0.000 -2.499) 6.530 7.884 ( -10.471 0.000 -3.096) 10.919 8.209 ( 4.233 0.000 -0.851) 4.318 8.261 ( 2.391 0.000 -2.228) 3.268 8.309 ( 7.658 0.000 -4.460) 8.862 8.333 ( 8.049 0.000 -3.837) 8.917 8.653 ( -1.062 0.000 -2.201) 2.444 8.704 ( 1.060 0.000 6.994) 7.074 8.790 ( -9.765 0.000 -3.832) 10.490 8.812 ( -7.878 0.000 0.992) 7.941 8.865 ( 13.335 0.000 -5.993) 14.620 8.997 ( 2.210 0.000 2.197) 3.116 9.015 ( 4.444 0.000 4.674) 6.450 9.037 ( 1.895 0.000 4.122) 4.537 9.286 ( -7.328 0.000 -6.340) 9.690 9.291 ( -8.419 0.000 7.597) 11.340 9.411 ( -0.843 0.000 -1.756) 1.948 9.469 ( -2.595 0.000 -1.721) 3.114 9.918 ( 1.424 0.000 -5.824) 5.996 9.956 ( -2.835 0.000 -8.085) 8.567 10.166 ( 6.650 0.000 -11.015) 12.867 10.200 ( 2.992 0.000 -11.816) 12.188 10.212 ( 7.314 0.000 -6.318) 9.665 10.421 ( -7.294 0.000 -7.675) 10.588 10.702 ( 10.675 0.000 -0.778) 10.703 10.755 ( 0.924 0.000 1.521) 1.780 10.926 ( 3.443 0.000 10.303) 10.863 11.099 ( -7.016 0.000 5.939) 9.192 11.199 ( 0.784 0.000 8.767) 8.802 11.220 ( -0.828 0.000 10.741) 10.773 11.303 ( 5.861 0.000 10.977) 12.444 11.462 ( -6.021 0.000 9.058) 10.877 11.774 ( 11.236 0.000 27.353) 29.570 12.165 ( -21.647 0.000 27.835) 35.261 12.495 ( 3.291 0.000 6.673) 7.440 12.553 ( -6.674 0.000 3.633) 7.598 12.658 ( -4.623 0.000 -7.158) 8.521 12.694 ( -1.090 0.000 -4.180) 4.320 12.880 ( 6.302 0.000 -6.974) 9.400 13.072 ( -3.494 0.000 -6.700) 7.556 13.292 ( -2.623 0.000 -0.689) 2.712 13.302 ( -3.225 0.000 -3.977) 5.121 13.387 ( 5.229 0.000 -6.377) 8.247 13.511 ( -2.254 0.000 -6.998) 7.352 14.759 ( -1.716 0.000 -16.430) 16.519 14.812 ( -11.396 0.000 -1.067) 11.446 15.324 ( 1.679 0.000 -5.368) 5.625 15.376 ( -2.453 0.000 -3.686) 4.428 16.513 ( 7.853 0.000 -12.836) 15.047 16.646 ( -0.308 0.000 -17.824) 17.826 18.012 ( 0.426 0.000 -0.528) 0.678 18.020 ( -0.017 0.000 -0.974) 0.974 18.060 ( 0.929 0.000 -0.898) 1.292 18.080 ( -0.712 0.000 -0.948) 1.186 18.709 ( -0.079 0.000 1.150) 1.153 18.709 ( -0.157 0.000 1.295) 1.305 18.720 ( 0.040 0.000 1.354) 1.355 18.721 ( -0.020 0.000 1.401) 1.402 38.102 ( 0.066 0.000 -0.383) 0.388 38.105 ( -0.115 0.000 -0.348) 0.367 38.110 ( 0.360 0.000 -0.657) 0.749 38.115 ( 0.011 0.000 -0.622) 0.623 61.948 ( 2.159 0.000 -6.202) 6.567 61.998 ( -1.710 0.000 -6.574) 6.793 62.300 ( 10.631 0.000 -16.355) 19.506 62.465 ( -4.687 0.000 -13.301) 14.103 ======================= Grid point 13 (6/24) ======================= q-point: ( 0.33 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.096 ( 15.531 15.531 19.457) 29.343 1.453 ( 14.943 14.943 32.401) 38.683 1.484 ( -7.093 -7.093 15.425) 18.400 1.645 ( -7.025 -7.025 27.021) 28.790 1.681 ( -6.612 -6.612 11.663) 14.949 1.835 ( -12.343 -12.343 28.025) 33.016 2.037 ( -4.628 -4.628 -4.925) 8.191 2.057 ( 4.992 4.992 20.652) 21.825 2.478 ( 3.663 3.663 1.099) 5.295 2.534 ( 4.520 4.520 5.318) 8.315 2.660 ( 5.219 5.219 23.911) 25.025 2.710 ( -2.426 -2.426 4.845) 5.936 2.835 ( -10.556 -10.556 2.205) 15.091 2.879 ( -2.149 -2.149 14.730) 15.040 2.935 ( 4.035 4.035 -1.883) 6.009 3.141 ( -9.317 -9.317 3.685) 13.682 3.406 ( 7.878 7.878 13.989) 17.883 3.470 ( 2.283 2.283 -0.406) 3.254 3.500 ( 2.299 2.299 11.662) 12.107 3.509 ( 0.225 0.225 -2.014) 2.039 3.705 ( 6.863 6.863 5.665) 11.238 3.812 ( 5.156 5.156 19.964) 21.254 3.897 ( -1.968 -1.968 8.636) 9.074 3.898 ( 3.231 3.231 6.692) 8.103 3.957 ( 6.206 6.206 2.095) 9.023 4.051 ( -5.858 -5.858 16.457) 18.425 4.052 ( -5.666 -5.666 14.282) 16.376 4.161 ( -2.167 -2.167 4.671) 5.586 4.222 ( 0.915 0.915 13.190) 13.253 4.257 ( 2.325 2.325 9.969) 10.497 4.485 ( 14.468 14.468 1.608) 20.523 4.587 ( -3.784 -3.784 2.479) 5.898 4.651 ( -0.323 -0.323 10.167) 10.177 4.786 ( -2.170 -2.170 12.612) 12.980 4.798 ( 0.737 0.737 1.449) 1.784 4.802 ( -2.586 -2.586 6.264) 7.253 4.816 ( -4.296 -4.296 10.454) 12.091 4.886 ( -3.233 -3.233 16.952) 17.558 4.968 ( -2.101 -2.101 5.552) 6.297 4.977 ( -10.441 -10.441 6.849) 16.277 5.090 ( -0.405 -0.405 8.691) 8.710 5.173 ( -5.589 -5.589 6.048) 9.952 5.190 ( -1.325 -1.325 15.236) 15.351 5.222 ( 2.788 2.788 15.660) 16.149 5.238 ( -4.794 -4.794 15.111) 16.562 5.334 ( -3.937 -3.937 20.845) 21.576 5.414 ( 0.146 0.146 9.458) 9.460 5.426 ( -0.911 -0.911 9.643) 9.729 5.598 ( 0.398 0.398 0.620) 0.838 5.626 ( 6.875 6.875 3.785) 10.433 5.631 ( 3.647 3.647 0.784) 5.217 5.862 ( -3.657 -3.657 0.669) 5.215 5.896 ( -2.272 -2.272 2.514) 4.080 6.026 ( -7.418 -7.418 2.478) 10.779 6.033 ( 4.095 4.095 9.841) 11.418 6.088 ( -1.703 -1.703 11.665) 11.911 6.230 ( 1.231 1.231 -0.599) 1.841 6.269 ( -1.531 -1.531 1.940) 2.906 6.481 ( 9.752 9.752 0.078) 13.792 6.514 ( 1.957 1.957 2.390) 3.657 6.582 ( 5.009 5.009 2.179) 7.412 6.660 ( 1.388 1.388 5.711) 6.039 6.717 ( 1.956 1.956 6.611) 7.166 6.732 ( -1.077 -1.077 4.391) 4.648 6.771 ( 2.829 2.829 11.963) 12.614 6.791 ( 4.909 4.909 2.151) 7.268 6.904 ( 2.531 2.531 7.407) 8.227 7.016 ( -1.268 -1.268 3.356) 3.805 7.390 ( -5.057 -5.057 2.100) 7.454 7.413 ( 2.397 2.397 -0.132) 3.393 7.555 ( -3.435 -3.435 -1.293) 5.027 7.604 ( 5.704 5.704 -0.791) 8.105 7.764 ( 4.355 4.355 -5.021) 7.947 8.069 ( 2.601 2.601 -1.664) 4.038 8.170 ( -1.011 -1.011 -1.743) 2.254 8.177 ( -12.611 -12.611 -6.077) 18.842 8.296 ( 3.859 3.859 -1.798) 5.747 8.388 ( 1.193 1.193 -3.560) 3.939 8.680 ( 0.555 0.555 -4.760) 4.825 8.715 ( 0.462 0.462 6.954) 6.985 8.733 ( -0.637 -0.637 4.713) 4.798 8.739 ( -3.295 -3.295 -5.004) 6.838 8.805 ( -1.756 -1.756 -0.405) 2.516 8.955 ( -7.448 -7.448 -4.047) 11.284 9.030 ( -0.174 -0.174 4.041) 4.048 9.034 ( 5.508 5.508 4.868) 9.186 9.065 ( -5.907 -5.907 1.175) 8.437 9.188 ( -5.203 -5.203 6.119) 9.569 9.560 ( 6.787 6.787 -4.636) 10.659 9.656 ( 0.525 0.525 -5.917) 5.963 9.910 ( 3.718 3.718 -4.063) 6.645 9.959 ( 1.021 1.021 -3.218) 3.527 10.208 ( 3.207 3.207 -10.852) 11.762 10.233 ( 1.423 1.423 -8.706) 8.935 10.268 ( 2.758 2.758 -12.460) 13.057 10.363 ( -4.815 -4.815 -7.773) 10.333 10.795 ( 3.109 3.109 2.276) 4.951 10.835 ( 5.604 5.604 -4.609) 9.168 10.893 ( -0.461 -0.461 11.125) 11.144 11.019 ( -5.700 -5.700 4.680) 9.321 11.216 ( 1.051 1.051 9.722) 9.835 11.233 ( -0.018 -0.018 11.380) 11.381 11.361 ( 4.981 4.981 6.303) 9.452 11.467 ( -2.134 -2.134 4.504) 5.421 11.814 ( 4.936 4.936 30.649) 31.434 11.997 ( -9.664 -9.664 29.567) 32.573 12.555 ( 6.484 6.484 7.335) 11.742 12.615 ( 4.520 4.520 -0.103) 6.392 12.746 ( 1.217 1.217 -4.904) 5.197 12.840 ( -0.009 -0.009 -6.302) 6.302 12.852 ( -1.671 -1.671 -1.804) 2.973 12.897 ( -3.450 -3.450 -0.421) 4.897 13.162 ( -7.340 -7.340 -3.928) 11.098 13.187 ( -5.045 -5.045 -2.550) 7.577 13.358 ( 0.263 0.263 -3.751) 3.769 13.429 ( -5.412 -5.412 -4.563) 8.910 14.739 ( -0.719 -0.719 -14.146) 14.183 14.757 ( -2.040 -2.040 -12.965) 13.282 15.331 ( 0.681 0.681 -5.258) 5.345 15.356 ( -1.338 -1.338 -4.441) 4.827 16.585 ( 5.008 5.008 -13.550) 15.290 16.669 ( -0.967 -0.967 -15.905) 15.964 18.020 ( 0.571 0.571 -0.682) 1.058 18.029 ( 0.156 0.156 -1.083) 1.105 18.058 ( 0.246 0.246 -0.701) 0.783 18.072 ( -0.638 -0.638 -0.893) 1.269 18.708 ( -0.020 -0.020 1.222) 1.222 18.708 ( -0.050 -0.050 1.174) 1.177 18.720 ( 0.019 0.019 1.370) 1.370 18.720 ( -0.024 -0.024 1.398) 1.399 38.108 ( 0.327 0.327 -0.418) 0.623 38.112 ( 0.114 0.114 -0.495) 0.521 38.112 ( 0.318 0.318 -0.852) 0.964 38.117 ( 0.038 0.038 -0.799) 0.801 61.992 ( 2.982 2.982 -6.811) 8.011 62.034 ( 0.456 0.456 -7.107) 7.136 62.321 ( 2.590 2.590 -14.118) 14.586 62.410 ( -4.083 -4.083 -12.839) 14.078 ======================= Grid point 18 (7/24) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.342 ( 0.000 0.000 39.889) 39.889 1.342 ( 0.000 0.000 39.889) 39.889 1.904 ( 0.000 0.000 14.137) 14.137 1.995 ( 0.000 0.000 14.423) 14.423 2.132 ( -0.000 0.000 1.784) 1.784 2.132 ( -0.000 0.000 1.784) 1.784 2.525 ( 0.000 0.000 13.032) 13.032 2.789 ( 0.000 0.000 6.906) 6.906 2.789 ( 0.000 0.000 6.906) 6.906 2.825 ( 0.000 0.000 58.347) 58.347 2.848 ( -0.000 -0.000 4.247) 4.247 2.940 ( 0.000 0.000 33.239) 33.239 3.114 ( 0.000 0.000 1.537) 1.537 3.224 ( -0.000 -0.000 10.226) 10.226 3.263 ( 0.000 0.000 -5.720) 5.720 3.298 ( 0.000 0.000 19.629) 19.629 3.298 ( 0.000 0.000 19.629) 19.629 3.406 ( 0.000 0.000 -3.566) 3.566 3.406 ( 0.000 0.000 -3.566) 3.566 3.593 ( 0.000 0.000 11.556) 11.556 3.831 ( 0.000 0.000 11.708) 11.708 3.831 ( -0.000 -0.000 11.708) 11.708 3.881 ( 0.000 -0.000 -1.524) 1.524 4.050 ( 0.000 0.000 13.609) 13.609 4.077 ( -0.000 0.000 5.543) 5.543 4.261 ( 0.000 0.000 9.414) 9.414 4.439 ( -0.000 -0.000 21.024) 21.024 4.439 ( 0.000 0.000 21.024) 21.024 4.788 ( 0.000 0.000 21.294) 21.294 4.788 ( 0.000 0.000 21.294) 21.294 4.821 ( -0.000 -0.000 9.340) 9.340 4.965 ( -0.000 0.000 11.138) 11.138 4.999 ( 0.000 0.000 18.266) 18.266 5.020 ( -0.000 -0.000 10.395) 10.395 5.020 ( 0.000 0.000 10.395) 10.395 5.109 ( 0.000 0.000 14.443) 14.443 5.157 ( -0.000 -0.000 28.062) 28.062 5.161 ( -0.000 -0.000 14.953) 14.953 5.161 ( 0.000 0.000 14.953) 14.953 5.168 ( 0.000 -0.000 24.963) 24.963 5.370 ( -0.000 0.000 12.687) 12.687 5.370 ( 0.000 0.000 12.687) 12.687 5.556 ( 0.000 0.000 5.071) 5.071 5.556 ( -0.000 0.000 15.199) 15.199 5.556 ( -0.000 -0.000 15.199) 15.199 5.589 ( 0.000 0.000 20.798) 20.798 5.648 ( 0.000 0.000 21.642) 21.642 5.648 ( 0.000 0.000 21.642) 21.642 5.740 ( 0.000 0.000 4.147) 4.147 5.821 ( -0.000 -0.000 23.528) 23.528 5.939 ( 0.000 0.000 32.256) 32.256 5.946 ( -0.000 -0.000 7.639) 7.639 5.996 ( 0.000 0.000 4.321) 4.321 6.167 ( 0.000 0.000 13.808) 13.808 6.227 ( 0.000 0.000 4.039) 4.039 6.227 ( 0.000 0.000 4.039) 4.039 6.231 ( 0.000 0.000 18.909) 18.909 6.397 ( 0.000 0.000 11.327) 11.327 6.464 ( 0.000 0.000 2.079) 2.079 6.464 ( 0.000 0.000 2.079) 2.079 6.581 ( -0.000 -0.000 6.699) 6.699 6.581 ( 0.000 0.000 6.699) 6.699 6.859 ( 0.000 0.000 1.774) 1.774 6.904 ( -0.000 -0.000 11.084) 11.084 7.041 ( 0.000 0.000 12.414) 12.414 7.041 ( 0.000 0.000 12.414) 12.414 7.169 ( -0.000 0.000 6.019) 6.019 7.214 ( 0.000 0.000 20.465) 20.465 7.381 ( 0.000 0.000 2.697) 2.697 7.448 ( 0.000 0.000 3.711) 3.711 7.448 ( 0.000 0.000 3.711) 3.711 7.744 ( 0.000 0.000 -0.813) 0.813 7.898 ( 0.000 0.000 -4.401) 4.401 8.063 ( 0.000 0.000 0.364) 0.364 8.063 ( 0.000 0.000 0.364) 0.364 8.097 ( 0.000 0.000 -3.781) 3.781 8.097 ( 0.000 0.000 -3.781) 3.781 8.128 ( -0.000 0.000 -5.119) 5.119 8.493 ( 0.000 0.000 -6.646) 6.646 8.593 ( -0.000 -0.000 -6.441) 6.441 8.593 ( -0.000 0.000 -6.441) 6.441 8.807 ( 0.000 0.000 -6.768) 6.768 8.846 ( 0.000 0.000 -3.767) 3.767 9.038 ( 0.000 0.000 -4.063) 4.063 9.038 ( 0.000 0.000 -4.063) 4.063 9.072 ( -0.000 0.000 -13.605) 13.605 9.208 ( 0.000 0.000 7.711) 7.711 9.444 ( 0.000 0.000 -1.469) 1.469 9.444 ( 0.000 -0.000 -1.469) 1.469 9.465 ( -0.000 0.000 -4.410) 4.410 9.749 ( 0.000 0.000 -11.797) 11.797 9.794 ( -0.000 -0.000 -9.614) 9.614 9.794 ( 0.000 0.000 -9.614) 9.614 9.994 ( -0.000 -0.000 -7.423) 7.423 9.994 ( 0.000 0.000 -7.423) 7.423 10.311 ( -0.000 0.000 -10.978) 10.978 10.847 ( 0.000 0.000 24.207) 24.207 10.902 ( 0.000 0.000 16.458) 16.458 11.159 ( 0.000 -0.000 10.398) 10.398 11.367 ( 0.000 0.000 8.644) 8.644 11.367 ( -0.000 -0.000 8.644) 8.644 11.451 ( 0.000 0.000 7.472) 7.472 11.451 ( 0.000 0.000 7.472) 7.472 11.600 ( -0.000 -0.000 -3.558) 3.558 12.220 ( 0.000 0.000 29.925) 29.925 12.510 ( 0.000 0.000 -19.402) 19.402 12.511 ( -0.000 0.000 -1.812) 1.812 12.511 ( 0.000 0.000 -1.812) 1.812 12.549 ( 0.000 0.000 -5.110) 5.110 12.603 ( 0.000 0.000 -17.678) 17.678 12.848 ( 0.000 0.000 -1.411) 1.411 12.848 ( -0.000 -0.000 -1.411) 1.411 13.195 ( 0.000 0.000 -15.976) 15.976 13.205 ( -0.000 0.000 -2.319) 2.319 13.205 ( 0.000 0.000 -2.319) 2.319 13.311 ( 0.000 0.000 -0.532) 0.532 14.272 ( 0.000 0.000 -31.448) 31.448 15.140 ( 0.000 0.000 -10.039) 10.039 15.362 ( 0.000 0.000 -2.068) 2.068 15.397 ( -0.000 -0.000 -2.070) 2.070 16.097 ( 0.000 0.000 -17.205) 17.205 16.097 ( 0.000 0.000 -17.205) 17.205 17.996 ( 0.000 0.000 -0.606) 0.606 17.996 ( -0.000 -0.000 -0.606) 0.606 18.033 ( 0.000 0.000 -0.968) 0.968 18.065 ( 0.000 0.000 -1.369) 1.369 18.741 ( 0.000 0.000 1.933) 1.933 18.746 ( 0.000 -0.000 1.830) 1.830 18.756 ( -0.000 -0.000 2.214) 2.214 18.756 ( 0.000 0.000 2.214) 2.214 38.090 ( 0.000 0.000 -0.556) 0.556 38.090 ( -0.000 -0.000 -0.556) 0.556 38.100 ( -0.000 -0.000 -0.424) 0.424 38.106 ( -0.000 0.000 -0.438) 0.438 61.776 ( 0.000 0.000 -9.407) 9.407 61.833 ( -0.000 0.000 -11.441) 11.441 61.833 ( 0.000 0.000 -11.441) 11.441 62.187 ( -0.000 -0.000 -19.403) 19.403 ======================= Grid point 19 (8/24) ======================= q-point: ( 0.33 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.579 ( 17.171 0.000 30.771) 35.237 1.607 ( 17.908 0.000 26.439) 31.933 1.896 ( -4.265 0.000 16.878) 17.409 1.955 ( -6.916 0.000 11.511) 13.429 2.099 ( -3.026 0.000 15.294) 15.590 2.117 ( -3.270 0.000 12.684) 13.098 2.564 ( 6.576 0.000 8.697) 10.904 2.609 ( -5.257 0.000 4.000) 6.606 2.633 ( -5.560 0.000 6.260) 8.372 2.820 ( -12.065 0.000 -0.173) 12.066 2.989 ( 9.026 0.000 27.642) 29.078 2.999 ( 4.193 0.000 27.702) 28.018 3.035 ( 5.418 0.000 35.458) 35.870 3.079 ( -2.265 0.000 5.886) 6.307 3.240 ( -10.679 0.000 8.774) 13.821 3.316 ( 4.433 0.000 -5.529) 7.086 3.369 ( -5.445 0.000 -1.883) 5.761 3.442 ( -0.617 0.000 7.318) 7.344 3.462 ( 8.339 0.000 7.765) 11.394 3.654 ( -9.995 0.000 10.797) 14.713 3.726 ( 10.240 0.000 18.621) 21.250 3.875 ( -6.594 0.000 22.449) 23.397 4.013 ( 6.543 0.000 7.266) 9.778 4.034 ( -0.223 0.000 7.897) 7.900 4.160 ( 5.189 0.000 11.086) 12.241 4.273 ( 14.163 0.000 11.447) 18.211 4.289 ( -5.756 0.000 12.243) 13.529 4.398 ( -14.958 0.000 10.939) 18.531 4.573 ( -5.662 0.000 13.550) 14.685 4.746 ( -3.430 0.000 31.494) 31.680 4.814 ( -6.055 0.000 15.360) 16.510 4.845 ( -0.511 0.000 30.301) 30.305 4.989 ( 4.415 0.000 7.829) 8.988 5.038 ( -0.518 0.000 10.165) 10.179 5.044 ( 1.625 0.000 14.266) 14.359 5.078 ( -3.276 0.000 12.083) 12.519 5.138 ( 0.857 0.000 20.397) 20.415 5.168 ( -0.486 0.000 10.346) 10.358 5.227 ( 3.540 0.000 10.934) 11.493 5.274 ( 3.863 0.000 11.613) 12.238 5.343 ( -5.885 0.000 16.980) 17.971 5.398 ( -4.203 0.000 15.053) 15.629 5.540 ( 0.560 0.000 11.000) 11.015 5.566 ( 5.670 0.000 20.808) 21.567 5.595 ( -1.714 0.000 16.673) 16.761 5.644 ( 0.685 0.000 13.603) 13.620 5.668 ( 4.543 0.000 19.180) 19.711 5.684 ( 7.609 0.000 20.029) 21.425 5.847 ( -7.648 0.000 12.535) 14.684 5.881 ( -4.847 0.000 26.841) 27.275 5.897 ( 3.506 0.000 23.943) 24.198 5.980 ( 8.027 0.000 6.360) 10.241 6.073 ( 0.231 0.000 13.301) 13.303 6.138 ( 10.382 0.000 6.768) 12.393 6.191 ( -2.472 0.000 8.211) 8.575 6.228 ( 0.296 0.000 5.625) 5.633 6.267 ( -1.258 0.000 8.568) 8.660 6.406 ( 3.637 0.000 8.251) 9.017 6.482 ( -8.065 0.000 4.476) 9.224 6.547 ( 1.325 0.000 12.454) 12.524 6.646 ( 13.666 0.000 6.434) 15.105 6.648 ( 8.738 0.000 0.780) 8.772 6.796 ( -3.104 0.000 2.382) 3.913 6.818 ( -4.437 0.000 10.095) 11.027 6.964 ( -6.684 0.000 8.930) 11.154 6.988 ( -8.026 0.000 11.399) 13.941 7.084 ( -2.333 0.000 10.144) 10.409 7.096 ( -5.216 0.000 17.599) 18.356 7.324 ( -0.732 0.000 6.160) 6.204 7.422 ( -6.034 0.000 3.559) 7.005 7.613 ( 5.061 0.000 -0.872) 5.136 7.696 ( -6.254 0.000 -2.913) 6.899 7.761 ( 2.744 0.000 2.309) 3.586 7.835 ( -6.577 0.000 -1.504) 6.747 8.189 ( 4.624 0.000 -1.126) 4.759 8.201 ( 8.273 0.000 -3.029) 8.810 8.248 ( 6.684 0.000 -4.073) 7.827 8.254 ( 1.169 0.000 -2.081) 2.387 8.555 ( -1.347 0.000 -6.386) 6.526 8.651 ( -2.885 0.000 -7.193) 7.750 8.717 ( 13.450 0.000 -8.452) 15.885 8.733 ( -3.746 0.000 -3.841) 5.365 8.765 ( -1.207 0.000 -3.858) 4.043 8.952 ( -4.644 0.000 -6.477) 7.970 9.031 ( -0.273 0.000 -5.556) 5.563 9.078 ( -1.239 0.000 -9.306) 9.389 9.209 ( 1.442 0.000 4.234) 4.472 9.366 ( -7.621 0.000 -0.657) 7.649 9.377 ( -0.715 0.000 -3.141) 3.221 9.434 ( -2.577 0.000 -3.513) 4.357 9.792 ( 0.670 0.000 -7.282) 7.313 9.794 ( 2.243 0.000 -6.238) 6.629 9.934 ( 5.375 0.000 -10.715) 11.988 9.990 ( -0.483 0.000 -9.610) 9.622 10.053 ( 6.791 0.000 -9.436) 11.626 10.238 ( -6.366 0.000 -10.385) 12.181 10.925 ( 3.834 0.000 19.788) 20.156 10.930 ( 1.911 0.000 17.232) 17.338 11.165 ( 1.747 0.000 11.710) 11.839 11.282 ( -6.291 0.000 9.816) 11.658 11.380 ( 1.313 0.000 7.989) 8.096 11.424 ( -1.980 0.000 7.576) 7.831 11.469 ( 2.234 0.000 3.196) 3.899 11.550 ( -3.829 0.000 -1.997) 4.318 12.346 ( 9.712 0.000 26.508) 28.231 12.389 ( -2.620 0.000 -11.305) 11.605 12.431 ( -5.324 0.000 -15.774) 16.648 12.574 ( 1.990 0.000 -0.365) 2.023 12.595 ( 1.200 0.000 -4.570) 4.725 12.635 ( -12.808 0.000 11.322) 17.095 12.698 ( 10.202 0.000 -8.851) 13.506 12.956 ( -6.468 0.000 -2.338) 6.878 13.065 ( 2.680 0.000 -14.010) 14.264 13.174 ( -2.957 0.000 -5.885) 6.586 13.334 ( 6.800 0.000 -11.774) 13.597 13.399 ( 1.811 0.000 2.917) 3.434 14.353 ( 9.419 0.000 -20.885) 22.911 14.816 ( -30.040 0.000 0.998) 30.057 15.179 ( 3.242 0.000 -8.576) 9.168 15.284 ( -5.184 0.000 -4.984) 7.191 16.195 ( 6.146 0.000 -17.404) 18.458 16.261 ( 2.859 0.000 -19.237) 19.448 17.999 ( 0.248 0.000 -0.694) 0.737 18.002 ( 0.170 0.000 -0.834) 0.851 18.039 ( 0.619 0.000 -1.109) 1.271 18.057 ( -0.683 0.000 -1.330) 1.495 18.740 ( -0.013 0.000 1.961) 1.961 18.742 ( -0.170 0.000 1.979) 1.986 18.756 ( 0.065 0.000 2.218) 2.219 18.757 ( 0.026 0.000 2.190) 2.190 38.092 ( 0.185 0.000 -0.504) 0.537 38.095 ( 0.340 0.000 -0.674) 0.755 38.098 ( -0.189 0.000 -0.381) 0.425 38.103 ( -0.237 0.000 -0.529) 0.579 61.781 ( 1.301 0.000 -10.160) 10.243 61.817 ( -1.349 0.000 -11.115) 11.196 61.975 ( 8.252 0.000 -16.078) 18.072 62.131 ( -4.747 0.000 -18.792) 19.382 ======================= Grid point 22 (9/24) ======================= q-point: ( 0.33 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.627 ( 10.414 10.414 31.345) 34.633 1.811 ( 9.293 9.293 12.430) 18.089 1.879 ( -1.901 -1.901 21.717) 21.883 1.954 ( -2.150 -2.150 6.527) 7.201 2.025 ( -7.281 -7.281 24.030) 26.143 2.060 ( -5.283 -5.283 16.495) 18.108 2.477 ( -1.006 -1.006 14.209) 14.280 2.546 ( 1.515 1.515 5.858) 6.238 2.568 ( -6.658 -6.658 13.318) 16.310 2.718 ( -5.707 -5.707 6.778) 10.539 2.782 ( -5.846 -5.846 4.568) 9.445 2.844 ( -10.401 -10.401 1.547) 14.790 3.167 ( 10.207 10.207 32.321) 35.398 3.199 ( 7.557 7.557 32.360) 34.080 3.263 ( 0.027 0.027 9.667) 9.667 3.375 ( 2.946 2.946 -2.006) 4.624 3.430 ( -0.876 -0.876 -3.413) 3.631 3.465 ( -3.970 -3.970 23.062) 23.736 3.550 ( -0.626 -0.626 8.258) 8.306 3.572 ( 1.100 1.100 3.380) 3.721 3.844 ( 9.980 9.980 7.311) 15.896 4.039 ( 0.012 0.012 11.293) 11.293 4.053 ( 9.118 9.118 4.612) 13.695 4.141 ( 4.752 4.752 13.984) 15.515 4.171 ( 7.920 7.920 16.892) 20.268 4.369 ( -5.468 -5.468 8.574) 11.546 4.384 ( 2.689 2.689 13.540) 14.064 4.413 ( 1.838 1.838 17.189) 17.385 4.619 ( 3.409 3.409 15.229) 15.973 4.684 ( -0.722 -0.722 25.203) 25.224 4.780 ( -1.857 -1.857 15.571) 15.791 4.834 ( -2.713 -2.713 12.571) 13.143 4.837 ( -3.718 -3.718 40.094) 40.438 4.883 ( -1.593 -1.593 9.974) 10.226 4.959 ( -0.628 -0.628 19.402) 19.422 5.014 ( -6.775 -6.775 4.822) 10.726 5.075 ( -5.685 -5.685 7.933) 11.295 5.103 ( -6.965 -6.965 10.913) 14.701 5.256 ( 2.447 2.447 10.514) 11.069 5.291 ( 1.705 1.705 19.733) 19.880 5.341 ( -4.117 -4.117 10.027) 11.595 5.375 ( -3.995 -3.995 23.711) 24.375 5.533 ( -0.421 -0.421 19.169) 19.178 5.548 ( 4.793 4.793 15.416) 16.840 5.573 ( -3.360 -3.360 15.419) 16.135 5.623 ( 0.591 0.591 11.927) 11.956 5.734 ( 2.098 2.098 17.021) 17.278 5.762 ( 4.608 4.608 12.045) 13.695 5.794 ( -2.394 -2.394 16.145) 16.496 5.852 ( 0.150 0.150 27.888) 27.889 5.871 ( -1.206 -1.206 22.107) 22.173 5.950 ( -7.728 -7.728 16.444) 19.744 6.029 ( 0.259 0.259 12.201) 12.207 6.134 ( -5.565 -5.565 9.461) 12.307 6.227 ( 8.434 8.434 8.588) 14.697 6.229 ( 1.017 1.017 2.493) 2.878 6.264 ( -1.866 -1.866 5.373) 5.986 6.361 ( -2.416 -2.416 8.650) 9.301 6.560 ( 4.673 4.673 6.260) 9.103 6.567 ( -0.382 -0.382 1.522) 1.615 6.613 ( 3.642 3.642 1.456) 5.352 6.735 ( -7.205 -7.205 2.450) 10.480 6.798 ( 3.954 3.954 4.423) 7.129 6.885 ( 0.844 0.844 9.417) 9.492 6.959 ( 11.583 11.583 14.160) 21.653 7.062 ( 1.738 1.738 16.287) 16.472 7.141 ( 2.718 2.718 11.284) 11.921 7.172 ( -1.517 -1.517 15.101) 15.253 7.428 ( 6.216 6.216 2.419) 9.117 7.458 ( -0.080 -0.080 4.743) 4.745 7.567 ( -5.673 -5.673 2.696) 8.463 7.613 ( 2.719 2.719 2.235) 4.447 7.665 ( 1.796 1.796 -4.283) 4.979 8.023 ( 2.714 2.714 -2.828) 4.768 8.079 ( -11.603 -11.603 -3.723) 16.826 8.125 ( -0.301 -0.301 -2.441) 2.478 8.252 ( 1.577 1.577 -2.376) 3.259 8.302 ( 1.184 1.184 -4.748) 5.034 8.551 ( -0.086 -0.086 -7.679) 7.680 8.602 ( -3.507 -3.507 -8.288) 9.659 8.642 ( 0.176 0.176 -6.506) 6.511 8.747 ( 3.253 3.253 -2.849) 5.411 8.787 ( -0.118 -0.118 -2.790) 2.795 8.824 ( -10.472 -10.472 -8.036) 16.849 9.040 ( -0.150 -0.150 -5.338) 5.343 9.051 ( -0.571 -0.571 -3.636) 3.724 9.190 ( 2.662 2.662 5.611) 6.757 9.300 ( -4.877 -4.877 2.033) 7.191 9.442 ( 4.229 4.229 -7.320) 9.453 9.511 ( -0.133 -0.133 -8.315) 8.318 9.829 ( 5.010 5.010 -3.864) 8.070 9.894 ( 1.268 1.268 -3.451) 3.889 9.947 ( 3.487 3.487 -13.801) 14.656 10.031 ( 2.634 2.634 -10.754) 11.381 10.043 ( 0.197 0.197 -10.702) 10.706 10.184 ( -5.023 -5.023 -9.812) 12.113 10.972 ( 2.973 2.973 17.199) 17.706 10.988 ( 3.207 3.207 17.725) 18.296 11.155 ( -0.086 -0.086 13.860) 13.860 11.227 ( -4.560 -4.560 13.139) 14.636 11.383 ( 1.189 1.189 4.218) 4.540 11.428 ( -0.542 -0.542 -0.198) 0.791 11.441 ( -0.202 -0.202 6.329) 6.335 11.505 ( -3.370 -3.370 -1.015) 4.872 12.310 ( -1.086 -1.086 2.419) 2.865 12.344 ( -4.196 -4.196 -3.716) 7.001 12.524 ( 9.740 9.740 5.106) 14.690 12.596 ( 3.759 3.759 -2.673) 5.950 12.643 ( 1.819 1.819 -3.762) 4.557 12.710 ( 2.082 2.082 1.098) 3.142 12.836 ( -0.442 -0.442 -5.240) 5.277 12.842 ( 0.078 0.078 -1.307) 1.312 12.944 ( -6.309 -6.309 -13.384) 16.085 13.036 ( -7.654 -7.654 -10.323) 14.957 13.434 ( 4.549 4.549 1.098) 6.527 13.463 ( 2.253 2.253 12.300) 12.706 14.348 ( 2.154 2.154 -20.313) 20.540 14.560 ( -15.293 -15.293 -5.454) 22.305 15.189 ( 1.313 1.313 -8.299) 8.504 15.241 ( -2.798 -2.798 -6.487) 7.599 16.252 ( 3.772 3.772 -18.040) 18.812 16.300 ( 0.597 0.597 -19.201) 19.220 18.005 ( 0.344 0.344 -0.822) 0.955 18.008 ( 0.222 0.222 -0.969) 1.019 18.040 ( 0.181 0.181 -1.094) 1.124 18.050 ( -0.517 -0.517 -1.260) 1.457 18.740 ( -0.010 -0.010 1.981) 1.981 18.741 ( -0.063 -0.063 1.992) 1.994 18.757 ( 0.033 0.033 2.222) 2.222 18.757 ( -0.016 -0.016 2.210) 2.210 38.095 ( 0.130 0.130 -0.796) 0.817 38.097 ( -0.044 -0.044 -0.741) 0.744 38.100 ( 0.288 0.288 -0.441) 0.600 38.104 ( -0.025 -0.025 -0.495) 0.496 61.809 ( 2.029 2.029 -11.048) 11.414 61.840 ( 0.191 0.191 -11.788) 11.791 62.003 ( 3.001 3.001 -16.636) 17.169 62.089 ( -3.367 -3.367 -18.003) 18.622 ======================= Grid point 27 (10/24) ======================= q-point: ( 0.00 0.00 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 21 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.096 ( 0.000 0.000 26.960) 26.960 2.096 ( -0.000 -0.000 26.960) 26.960 2.218 ( 0.000 0.000 16.645) 16.645 2.256 ( 0.000 -0.000 10.478) 10.478 2.267 ( 0.000 0.000 18.824) 18.824 2.267 ( 0.000 0.000 18.824) 18.824 2.711 ( 0.000 0.000 8.396) 8.396 2.943 ( 0.000 0.000 4.978) 4.978 2.956 ( 0.000 0.000 8.887) 8.887 2.956 ( -0.000 0.000 8.887) 8.887 3.124 ( -0.000 0.000 -7.544) 7.544 3.146 ( -0.000 0.000 2.470) 2.470 3.288 ( -0.000 -0.000 14.185) 14.185 3.320 ( 0.000 0.000 -2.855) 2.855 3.320 ( -0.000 0.000 -2.855) 2.855 3.480 ( 0.000 0.000 20.770) 20.770 3.589 ( -0.000 0.000 10.622) 10.622 3.589 ( 0.000 0.000 10.622) 10.622 3.897 ( -0.000 0.000 4.713) 4.713 3.901 ( 0.000 0.000 18.609) 18.609 4.097 ( 0.000 0.000 12.498) 12.498 4.097 ( 0.000 0.000 12.498) 12.498 4.164 ( -0.000 0.000 53.683) 53.683 4.191 ( -0.000 -0.000 5.671) 5.671 4.405 ( 0.000 0.000 7.271) 7.271 4.513 ( 0.000 0.000 27.240) 27.240 4.750 ( -0.000 0.000 11.073) 11.073 4.750 ( 0.000 0.000 11.073) 11.073 5.068 ( 0.000 0.000 15.578) 15.578 5.106 ( 0.000 0.000 9.737) 9.737 5.106 ( 0.000 0.000 9.737) 9.737 5.134 ( 0.000 0.000 10.268) 10.268 5.198 ( -0.000 -0.000 12.854) 12.854 5.198 ( 0.000 0.000 12.854) 12.854 5.274 ( 0.000 0.000 9.777) 9.777 5.483 ( -0.000 0.000 9.474) 9.474 5.483 ( -0.000 0.000 9.474) 9.474 5.499 ( 0.000 0.000 -2.090) 2.090 5.515 ( 0.000 0.000 22.155) 22.155 5.567 ( 0.000 0.000 13.268) 13.268 5.808 ( 0.000 -0.000 29.513) 29.513 5.808 ( 0.000 0.000 29.513) 29.513 5.857 ( 0.000 0.000 8.515) 8.515 5.908 ( 0.000 0.000 22.250) 22.250 5.908 ( 0.000 -0.000 22.250) 22.250 5.919 ( 0.000 0.000 35.884) 35.884 5.983 ( -0.000 -0.000 17.490) 17.490 6.177 ( 0.000 0.000 14.317) 14.317 6.202 ( 0.000 0.000 15.339) 15.339 6.212 ( -0.000 0.000 17.770) 17.770 6.226 ( 0.000 0.000 13.587) 13.587 6.226 ( -0.000 -0.000 13.587) 13.587 6.245 ( -0.000 -0.000 12.366) 12.366 6.245 ( 0.000 0.000 12.366) 12.366 6.441 ( 0.000 -0.000 17.994) 17.994 6.559 ( 0.000 0.000 9.049) 9.049 6.559 ( 0.000 0.000 9.049) 9.049 6.583 ( 0.000 0.000 7.109) 7.109 6.667 ( -0.000 -0.000 32.032) 32.032 6.760 ( 0.000 -0.000 11.883) 11.883 6.760 ( 0.000 0.000 11.883) 11.883 6.776 ( -0.000 -0.000 31.315) 31.315 6.936 ( 0.000 0.000 6.685) 6.685 7.130 ( -0.000 0.000 11.127) 11.127 7.271 ( 0.000 0.000 4.195) 4.195 7.297 ( 0.000 0.000 12.144) 12.144 7.297 ( 0.000 0.000 12.144) 12.144 7.537 ( -0.000 0.000 11.561) 11.561 7.589 ( 0.000 0.000 10.394) 10.394 7.589 ( 0.000 0.000 10.394) 10.394 7.606 ( 0.000 0.000 15.900) 15.900 7.742 ( -0.000 -0.000 0.760) 0.760 7.846 ( 0.000 0.000 1.078) 1.078 7.995 ( -0.000 -0.000 -7.631) 7.631 8.000 ( -0.000 0.000 -3.524) 3.524 8.000 ( 0.000 0.000 -3.524) 3.524 8.114 ( -0.000 -0.000 2.754) 2.754 8.114 ( 0.000 0.000 2.754) 2.754 8.367 ( -0.000 0.000 -5.623) 5.623 8.448 ( -0.000 -0.000 -7.692) 7.692 8.448 ( 0.000 0.000 -7.692) 7.692 8.725 ( -0.000 -0.000 -0.161) 0.161 8.729 ( -0.000 0.000 -5.606) 5.606 8.757 ( 0.000 0.000 -17.428) 17.428 8.916 ( 0.000 0.000 -6.138) 6.138 8.916 ( -0.000 0.000 -6.138) 6.138 9.283 ( -0.000 -0.000 0.414) 0.414 9.312 ( 0.000 0.000 -11.699) 11.699 9.312 ( 0.000 0.000 -11.699) 11.699 9.350 ( 0.000 0.000 -6.282) 6.282 9.498 ( -0.000 -0.000 -13.088) 13.088 9.629 ( 0.000 0.000 -7.715) 7.715 9.629 ( 0.000 0.000 -7.715) 7.715 9.850 ( 0.000 0.000 -6.935) 6.935 9.850 ( -0.000 -0.000 -6.935) 6.935 10.065 ( -0.000 0.000 -13.394) 13.394 11.243 ( 0.000 0.000 10.674) 10.674 11.263 ( -0.000 -0.000 -1.616) 1.616 11.377 ( 0.000 0.000 -10.128) 10.128 11.377 ( -0.000 -0.000 -10.128) 10.128 11.383 ( 0.000 0.000 29.134) 29.134 11.385 ( 0.000 0.000 -16.274) 16.274 11.580 ( 0.000 0.000 5.638) 5.638 11.580 ( 0.000 0.000 5.638) 5.638 12.075 ( 0.000 0.000 -22.623) 22.623 12.095 ( 0.000 0.000 -25.880) 25.880 12.317 ( 0.000 0.000 -14.686) 14.686 12.317 ( -0.000 -0.000 -14.686) 14.686 12.511 ( 0.000 0.000 2.307) 2.307 12.808 ( -0.000 -0.000 1.805) 1.805 12.808 ( 0.000 -0.000 1.805) 1.805 12.876 ( -0.000 0.000 25.328) 25.328 12.928 ( 0.000 0.000 -7.404) 7.404 13.290 ( 0.000 0.000 -2.761) 2.761 13.430 ( 0.000 0.000 19.073) 19.073 13.430 ( 0.000 0.000 19.073) 19.073 13.605 ( -0.000 0.000 -31.241) 31.241 14.929 ( 0.000 0.000 -10.196) 10.196 15.340 ( 0.000 0.000 -3.753) 3.753 15.346 ( -0.000 0.000 0.505) 0.505 15.757 ( 0.000 0.000 -15.719) 15.719 15.757 ( 0.000 0.000 -15.719) 15.719 17.983 ( 0.000 0.000 -0.619) 0.619 17.983 ( -0.000 0.000 -0.619) 0.619 18.012 ( 0.000 0.000 -1.039) 1.039 18.037 ( -0.000 0.000 -1.403) 1.403 18.785 ( -0.000 0.000 2.364) 2.364 18.788 ( -0.000 0.000 2.268) 2.268 18.805 ( -0.000 0.000 2.608) 2.608 18.805 ( 0.000 0.000 2.608) 2.608 38.082 ( 0.000 0.000 -0.187) 0.187 38.082 ( 0.000 0.000 -0.187) 0.187 38.094 ( 0.000 0.000 -0.198) 0.198 38.099 ( 0.000 0.000 -0.268) 0.268 61.563 ( 0.000 0.000 -11.559) 11.559 61.578 ( 0.000 0.000 -13.595) 13.595 61.578 ( 0.000 0.000 -13.595) 13.595 61.786 ( 0.000 0.000 -19.821) 19.821 ======================= Grid point 28 (11/24) ======================= q-point: ( 0.33 0.00 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.089 ( -0.529 0.000 16.366) 16.374 2.092 ( -0.693 0.000 13.913) 13.930 2.255 ( 4.328 0.000 19.277) 19.757 2.283 ( 3.146 0.000 21.469) 21.698 2.432 ( 10.114 0.000 21.122) 23.419 2.444 ( 10.582 0.000 21.171) 23.668 2.720 ( 2.533 0.000 7.792) 8.193 2.780 ( -9.322 0.000 12.896) 15.912 2.797 ( -11.095 0.000 11.078) 15.678 2.907 ( -13.196 0.000 8.301) 15.589 3.083 ( 0.890 0.000 3.328) 3.445 3.126 ( -1.865 0.000 1.549) 2.424 3.168 ( 3.732 0.000 -5.850) 6.940 3.262 ( -3.866 0.000 -2.416) 4.559 3.409 ( -2.229 0.000 15.645) 15.803 3.432 ( -0.621 0.000 6.855) 6.883 3.509 ( -0.946 0.000 10.158) 10.202 3.590 ( -2.885 0.000 5.266) 6.004 3.994 ( 3.313 0.000 11.524) 11.991 4.029 ( 7.629 0.000 25.896) 26.996 4.131 ( 11.520 0.000 10.442) 15.548 4.152 ( 0.046 0.000 4.901) 4.902 4.287 ( 8.260 0.000 37.098) 38.006 4.336 ( -2.879 0.000 24.305) 24.475 4.459 ( 2.031 0.000 7.787) 8.048 4.535 ( -7.994 0.000 8.370) 11.574 4.603 ( 12.235 0.000 18.202) 21.932 4.693 ( -2.174 0.000 28.706) 28.788 4.886 ( -13.252 0.000 19.010) 23.173 4.974 ( -9.524 0.000 11.555) 14.974 5.112 ( 0.091 0.000 7.132) 7.133 5.183 ( -7.340 0.000 9.829) 12.267 5.231 ( 2.400 0.000 8.795) 9.117 5.245 ( 3.037 0.000 13.476) 13.814 5.297 ( 2.596 0.000 6.449) 6.952 5.312 ( 0.438 0.000 5.721) 5.738 5.387 ( 0.282 0.000 6.682) 6.688 5.431 ( -5.870 0.000 9.867) 11.481 5.600 ( 2.847 0.000 19.508) 19.715 5.655 ( -1.165 0.000 23.012) 23.041 5.785 ( -0.139 0.000 28.649) 28.650 5.822 ( -2.945 0.000 27.580) 27.737 5.894 ( 1.842 0.000 18.154) 18.247 5.927 ( 0.896 0.000 18.159) 18.181 5.935 ( 2.489 0.000 19.010) 19.172 6.013 ( 1.544 0.000 14.651) 14.732 6.037 ( -2.249 0.000 18.167) 18.305 6.073 ( 7.439 0.000 11.900) 14.034 6.140 ( 1.487 0.000 12.003) 12.094 6.196 ( -1.488 0.000 14.594) 14.670 6.265 ( 1.530 0.000 20.297) 20.354 6.285 ( 5.092 0.000 9.571) 10.841 6.337 ( 5.346 0.000 15.180) 16.094 6.387 ( -1.868 0.000 20.781) 20.865 6.401 ( -3.191 0.000 14.760) 15.101 6.525 ( -7.464 0.000 7.706) 10.728 6.585 ( 7.090 0.000 22.004) 23.118 6.632 ( 2.104 0.000 12.481) 12.657 6.683 ( 5.145 0.000 16.561) 17.342 6.709 ( -2.039 0.000 15.001) 15.139 6.840 ( 4.963 0.000 20.297) 20.895 6.848 ( 1.721 0.000 12.682) 12.798 6.898 ( 2.980 0.000 11.915) 12.282 7.006 ( -11.347 0.000 9.250) 14.640 7.158 ( -4.974 0.000 9.453) 10.682 7.190 ( -5.632 0.000 7.331) 9.244 7.294 ( -0.566 0.000 9.894) 9.910 7.430 ( -10.559 0.000 13.573) 17.196 7.533 ( 0.751 0.000 12.680) 12.702 7.583 ( -2.949 0.000 11.198) 11.580 7.648 ( 0.895 0.000 5.762) 5.831 7.672 ( -3.108 0.000 2.371) 3.909 7.825 ( 2.035 0.000 3.889) 4.389 7.830 ( -0.713 0.000 1.108) 1.318 8.148 ( 6.167 0.000 -2.621) 6.701 8.152 ( 6.677 0.000 -2.024) 6.977 8.203 ( 2.635 0.000 -0.620) 2.707 8.213 ( 1.066 0.000 -1.885) 2.166 8.423 ( 0.012 0.000 -6.280) 6.280 8.503 ( -1.109 0.000 -6.909) 6.998 8.545 ( 12.341 0.000 -8.193) 14.813 8.655 ( -1.203 0.000 -2.760) 3.011 8.715 ( -0.039 0.000 0.038) 0.054 8.762 ( 1.459 0.000 -12.254) 12.341 8.860 ( -6.519 0.000 -9.091) 11.187 8.877 ( -3.797 0.000 -7.762) 8.641 9.209 ( -3.509 0.000 -6.549) 7.430 9.244 ( -4.733 0.000 -10.642) 11.647 9.251 ( 1.674 0.000 -5.935) 6.167 9.321 ( -2.654 0.000 -6.632) 7.144 9.604 ( 4.582 0.000 -12.467) 13.282 9.647 ( 0.717 0.000 -8.624) 8.654 9.796 ( 6.241 0.000 -5.137) 8.083 9.817 ( -1.576 0.000 -7.857) 8.014 9.843 ( 3.026 0.000 -10.913) 11.325 10.011 ( -5.201 0.000 -12.009) 13.087 11.268 ( 2.059 0.000 1.166) 2.366 11.294 ( 2.499 0.000 -0.571) 2.564 11.330 ( -2.869 0.000 -9.704) 10.120 11.357 ( -2.323 0.000 0.893) 2.489 11.414 ( 2.548 0.000 -3.194) 4.085 11.421 ( 1.999 0.000 12.680) 12.837 11.537 ( -2.570 0.000 9.068) 9.425 11.541 ( -2.684 0.000 4.520) 5.256 12.024 ( -2.959 0.000 -23.354) 23.541 12.024 ( -2.640 0.000 -21.007) 21.173 12.383 ( 3.228 0.000 -13.839) 14.210 12.387 ( 3.537 0.000 -16.148) 16.531 12.597 ( 6.133 0.000 2.478) 6.615 12.707 ( -4.180 0.000 6.153) 7.439 12.748 ( 0.292 0.000 -0.191) 0.349 12.946 ( -12.299 0.000 -3.313) 12.738 13.071 ( 7.191 0.000 -8.280) 10.967 13.073 ( 5.112 0.000 13.894) 14.804 13.343 ( -4.404 0.000 -4.820) 6.529 13.359 ( -5.184 0.000 18.576) 19.286 14.103 ( 29.098 0.000 -1.507) 29.137 14.825 ( -30.393 0.000 -0.507) 30.397 15.009 ( 5.170 0.000 -7.559) 9.157 15.196 ( -9.354 0.000 -3.432) 9.963 15.867 ( 5.724 0.000 -14.479) 15.570 15.909 ( 3.532 0.000 -15.417) 15.816 17.986 ( 0.145 0.000 -0.671) 0.686 17.986 ( 0.123 0.000 -0.708) 0.718 18.017 ( 0.413 0.000 -1.129) 1.202 18.030 ( -0.569 0.000 -1.328) 1.445 18.785 ( 0.008 0.000 2.370) 2.370 18.786 ( -0.107 0.000 2.344) 2.347 18.805 ( 0.053 0.000 2.599) 2.600 18.806 ( 0.041 0.000 2.580) 2.581 38.084 ( 0.152 0.000 -0.232) 0.277 38.085 ( 0.163 0.000 -0.285) 0.328 38.092 ( -0.064 0.000 -0.141) 0.154 38.095 ( -0.235 0.000 -0.217) 0.320 61.554 ( 0.389 0.000 -12.241) 12.247 61.569 ( -0.685 0.000 -13.174) 13.192 61.654 ( 4.491 0.000 -15.743) 16.371 61.749 ( -3.134 0.000 -18.765) 19.025 ======================= Grid point 31 (12/24) ======================= q-point: ( 0.33 0.33 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.044 ( -1.698 -1.698 8.300) 8.641 2.060 ( -2.307 -2.307 11.664) 12.112 2.276 ( 4.657 4.657 26.998) 27.789 2.331 ( 1.952 1.952 19.993) 20.183 2.470 ( 3.220 3.220 21.502) 21.979 2.569 ( -0.807 -0.807 26.924) 26.948 2.672 ( 2.111 2.111 11.527) 11.908 2.717 ( -2.048 -2.048 11.171) 11.541 2.809 ( -2.738 -2.738 12.075) 12.680 2.853 ( -3.606 -3.606 11.741) 12.801 2.880 ( -5.746 -5.746 4.144) 9.122 2.936 ( -9.355 -9.355 9.136) 16.077 3.218 ( 3.792 3.792 -4.836) 7.221 3.297 ( -0.323 -0.323 -0.840) 0.956 3.325 ( 0.460 0.460 -3.089) 3.157 3.401 ( -3.415 -3.415 0.170) 4.832 3.666 ( 5.121 5.121 12.138) 14.134 3.789 ( -1.850 -1.850 13.901) 14.145 3.881 ( 8.349 8.349 11.111) 16.213 4.140 ( -7.516 -7.516 16.722) 19.814 4.170 ( 10.527 10.527 8.856) 17.322 4.233 ( 3.856 3.856 23.601) 24.223 4.323 ( 0.297 0.297 38.540) 38.542 4.426 ( 10.277 10.277 7.364) 16.293 4.485 ( -6.922 -6.922 13.545) 16.712 4.543 ( 5.383 5.383 5.866) 9.611 4.700 ( 4.279 4.279 9.122) 10.947 4.745 ( 11.585 11.585 30.210) 34.367 4.918 ( -5.169 -5.169 8.890) 11.510 5.025 ( -4.376 -4.376 25.128) 25.879 5.050 ( 0.112 0.112 9.798) 9.799 5.075 ( -3.201 -3.201 4.885) 6.660 5.135 ( -5.348 -5.348 10.605) 13.026 5.138 ( -1.193 -1.193 17.982) 18.061 5.242 ( -1.391 -1.391 12.292) 12.448 5.251 ( -8.565 -8.565 4.147) 12.803 5.387 ( 3.091 3.091 5.379) 6.932 5.489 ( -4.409 -4.409 6.257) 8.833 5.584 ( 2.193 2.193 25.286) 25.475 5.672 ( -1.050 -1.050 16.166) 16.234 5.712 ( -1.029 -1.029 37.211) 37.240 5.807 ( -2.234 -2.234 21.537) 21.768 5.883 ( -1.289 -1.289 21.250) 21.328 5.896 ( -1.936 -1.936 13.407) 13.684 5.917 ( 2.396 2.396 20.700) 20.976 5.945 ( 0.979 0.979 18.170) 18.223 6.047 ( -0.778 -0.778 16.280) 16.318 6.083 ( -4.064 -4.064 11.206) 12.594 6.158 ( 0.628 0.628 10.112) 10.151 6.170 ( 0.669 0.669 4.549) 4.646 6.242 ( 0.687 0.687 26.148) 26.166 6.319 ( -4.572 -4.572 16.168) 17.412 6.383 ( 2.222 2.222 18.659) 18.922 6.418 ( 0.164 0.164 21.620) 21.622 6.437 ( 4.979 4.979 13.784) 15.479 6.505 ( 1.463 1.463 8.681) 8.924 6.565 ( 0.910 0.910 18.238) 18.283 6.645 ( -1.440 -1.440 5.653) 6.008 6.664 ( -0.902 -0.902 19.687) 19.728 6.681 ( -1.729 -1.729 30.502) 30.600 6.705 ( -0.950 -0.950 7.202) 7.326 6.807 ( -10.340 -10.340 6.626) 16.054 6.957 ( 7.065 7.065 11.128) 14.955 7.076 ( -1.138 -1.138 9.045) 9.187 7.256 ( 14.906 14.906 13.110) 24.824 7.306 ( 6.999 6.999 5.959) 11.554 7.405 ( 2.527 2.527 14.551) 14.983 7.522 ( -1.596 -1.596 17.396) 17.542 7.557 ( 1.743 1.743 10.053) 10.351 7.601 ( 0.332 0.332 10.260) 10.271 7.621 ( -0.428 -0.428 1.716) 1.820 7.652 ( -3.065 -3.065 5.557) 7.048 7.696 ( 0.856 0.856 5.749) 5.875 7.958 ( 2.648 2.648 -3.679) 5.249 8.029 ( -10.084 -10.084 -1.141) 14.306 8.081 ( -0.789 -0.789 -1.891) 2.196 8.205 ( -0.426 -0.426 -2.306) 2.384 8.210 ( 0.167 0.167 -4.141) 4.148 8.393 ( -0.979 -0.979 -7.452) 7.579 8.423 ( -3.436 -3.436 -9.050) 10.272 8.520 ( 0.545 0.545 -4.930) 4.990 8.666 ( -9.582 -9.582 -7.032) 15.267 8.707 ( 4.637 4.637 0.190) 6.561 8.757 ( 0.992 0.992 1.003) 1.724 8.861 ( 3.260 3.260 -11.100) 12.019 8.906 ( -0.821 -0.821 -9.068) 9.142 9.209 ( 0.402 0.402 -2.038) 2.115 9.243 ( -1.708 -1.708 -6.769) 7.188 9.256 ( 3.124 3.124 -10.995) 11.849 9.332 ( -1.253 -1.253 -8.720) 8.898 9.665 ( 3.499 3.499 -14.165) 15.005 9.707 ( 3.494 3.494 -9.654) 10.845 9.750 ( -2.260 -2.260 -10.994) 11.449 9.818 ( -2.139 -2.139 -11.518) 11.908 9.877 ( 4.855 4.855 -5.505) 8.800 9.987 ( -2.884 -2.884 -9.492) 10.331 11.269 ( 0.402 0.402 -5.776) 5.804 11.285 ( -0.569 -0.569 -8.405) 8.444 11.359 ( 1.378 1.378 -8.082) 8.314 11.391 ( -0.074 -0.074 -11.272) 11.272 11.402 ( 1.810 1.810 14.849) 15.068 11.431 ( 1.001 1.001 17.777) 17.834 11.503 ( -2.468 -2.468 7.931) 8.665 11.506 ( -2.251 -2.251 11.171) 11.616 11.987 ( -1.025 -1.025 -21.553) 21.602 12.006 ( -2.041 -2.041 -21.268) 21.463 12.385 ( 2.644 2.644 -18.386) 18.762 12.428 ( 0.611 0.611 -17.353) 17.375 12.647 ( 3.593 3.593 3.845) 6.372 12.739 ( -2.635 -2.635 2.022) 4.240 12.754 ( 2.247 2.247 -1.359) 3.455 12.866 ( -3.636 -3.636 1.300) 5.304 12.913 ( -4.763 -4.763 -3.802) 7.735 12.947 ( -6.113 -6.113 5.297) 10.140 13.490 ( 15.259 15.259 8.971) 23.370 13.713 ( 4.488 4.488 11.205) 12.877 14.093 ( 8.282 8.282 -1.922) 11.870 14.542 ( -21.263 -21.263 1.973) 30.135 15.027 ( 2.586 2.586 -7.102) 7.988 15.121 ( -4.924 -4.924 -4.846) 8.483 15.914 ( 3.006 3.006 -14.841) 15.438 15.946 ( 0.932 0.932 -15.524) 15.580 17.989 ( 0.211 0.211 -0.746) 0.804 17.990 ( 0.165 0.165 -0.787) 0.821 18.017 ( 0.117 0.117 -1.145) 1.157 18.024 ( -0.404 -0.404 -1.264) 1.387 18.784 ( 0.002 0.002 2.374) 2.374 18.785 ( -0.047 -0.047 2.364) 2.365 18.806 ( 0.031 0.031 2.604) 2.604 18.806 ( 0.005 0.005 2.587) 2.587 38.084 ( 0.037 0.037 -0.279) 0.284 38.085 ( -0.092 -0.092 -0.314) 0.340 38.094 ( 0.171 0.171 -0.173) 0.298 38.096 ( -0.020 -0.020 -0.246) 0.247 61.565 ( 0.919 0.919 -12.941) 13.006 61.580 ( 0.055 0.055 -13.735) 13.735 61.672 ( 1.810 1.810 -16.145) 16.346 61.724 ( -2.021 -2.021 -17.903) 18.130 ======================= Grid point 36 (13/24) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.322 ( 0.000 0.000 7.206) 7.206 2.322 ( 0.000 0.000 7.206) 7.206 2.407 ( 0.000 0.000 5.180) 5.180 2.544 ( 0.000 0.000 14.516) 14.516 2.887 ( -0.000 -0.000 9.373) 9.373 2.901 ( -0.000 0.000 26.363) 26.363 2.901 ( 0.000 0.000 26.363) 26.363 2.988 ( 0.000 0.000 -4.676) 4.676 3.036 ( 0.000 0.000 4.190) 4.190 3.098 ( -0.000 0.000 8.694) 8.694 3.098 ( -0.000 0.000 8.694) 8.694 3.182 ( 0.000 0.000 0.096) 0.096 3.350 ( 0.000 0.000 6.822) 6.822 3.350 ( 0.000 0.000 6.822) 6.822 3.627 ( 0.000 0.000 17.794) 17.794 3.796 ( 0.000 0.000 11.087) 11.087 3.796 ( 0.000 0.000 11.087) 11.087 3.899 ( 0.000 0.000 22.585) 22.585 4.103 ( -0.000 -0.000 14.003) 14.003 4.313 ( 0.000 -0.000 7.876) 7.876 4.317 ( 0.000 0.000 9.930) 9.930 4.317 ( 0.000 0.000 9.930) 9.930 4.321 ( 0.000 0.000 22.777) 22.777 4.502 ( 0.000 0.000 7.168) 7.168 4.923 ( -0.000 -0.000 8.692) 8.692 4.923 ( 0.000 0.000 8.692) 8.692 4.931 ( -0.000 0.000 14.510) 14.510 5.006 ( -0.000 0.000 23.064) 23.064 5.300 ( -0.000 0.000 9.285) 9.285 5.300 ( -0.000 0.000 9.285) 9.285 5.363 ( -0.000 0.000 9.821) 9.821 5.374 ( -0.000 -0.000 4.601) 4.601 5.374 ( -0.000 -0.000 4.601) 4.601 5.406 ( 0.000 0.000 -5.041) 5.041 5.428 ( 0.000 0.000 6.349) 6.349 5.525 ( -0.000 0.000 28.539) 28.539 5.774 ( -0.000 -0.000 11.969) 11.969 5.781 ( 0.000 0.000 17.998) 17.998 5.781 ( 0.000 0.000 17.998) 17.998 5.993 ( -0.000 0.000 23.536) 23.536 6.037 ( 0.000 0.000 -4.251) 4.251 6.037 ( 0.000 0.000 -4.251) 4.251 6.101 ( 0.000 0.000 17.035) 17.035 6.238 ( -0.000 0.000 7.096) 7.096 6.259 ( -0.000 0.000 12.158) 12.158 6.259 ( 0.000 0.000 12.158) 12.158 6.358 ( 0.000 0.000 12.280) 12.280 6.451 ( 0.000 0.000 20.262) 20.262 6.451 ( -0.000 0.000 20.262) 20.262 6.491 ( 0.000 0.000 13.340) 13.340 6.504 ( 0.000 0.000 9.151) 9.151 6.572 ( 0.000 0.000 5.899) 5.899 6.572 ( -0.000 -0.000 5.899) 5.899 6.728 ( -0.000 0.000 10.256) 10.256 6.771 ( -0.000 -0.000 36.407) 36.407 6.791 ( -0.000 -0.000 12.977) 12.977 6.791 ( 0.000 0.000 12.977) 12.977 6.797 ( -0.000 0.000 16.793) 16.793 7.112 ( 0.000 0.000 8.333) 8.333 7.166 ( 0.000 0.000 6.494) 6.494 7.176 ( -0.000 -0.000 26.162) 26.162 7.176 ( 0.000 0.000 26.162) 26.162 7.229 ( 0.000 0.000 18.869) 18.869 7.357 ( -0.000 -0.000 6.966) 6.966 7.455 ( 0.000 0.000 20.011) 20.011 7.539 ( 0.000 0.000 12.914) 12.914 7.539 ( 0.000 0.000 12.914) 12.914 7.759 ( 0.000 0.000 8.936) 8.936 7.778 ( -0.000 0.000 5.187) 5.187 7.784 ( -0.000 -0.000 3.929) 3.929 7.801 ( 0.000 0.000 8.411) 8.411 7.801 ( -0.000 0.000 8.411) 8.411 7.882 ( 0.000 0.000 -0.582) 0.582 7.968 ( 0.000 0.000 1.298) 1.298 7.968 ( 0.000 0.000 1.298) 1.298 7.972 ( 0.000 0.000 7.540) 7.540 8.161 ( 0.000 0.000 0.600) 0.600 8.161 ( 0.000 0.000 0.600) 0.600 8.266 ( -0.000 0.000 -4.567) 4.567 8.314 ( 0.000 0.000 -4.124) 4.124 8.314 ( -0.000 0.000 -4.124) 4.124 8.395 ( -0.000 -0.000 -17.960) 17.960 8.680 ( -0.000 0.000 0.782) 0.782 8.813 ( -0.000 -0.000 7.006) 7.006 8.862 ( 0.000 0.000 1.758) 1.758 8.862 ( -0.000 0.000 1.758) 1.758 9.049 ( 0.000 0.000 -12.746) 12.746 9.049 ( 0.000 0.000 -12.746) 12.746 9.233 ( 0.000 0.000 -13.131) 13.131 9.254 ( 0.000 0.000 -1.730) 1.730 9.308 ( -0.000 -0.000 4.189) 4.189 9.454 ( 0.000 0.000 -9.235) 9.235 9.454 ( 0.000 0.000 -9.235) 9.235 9.694 ( 0.000 0.000 -8.985) 8.985 9.694 ( 0.000 -0.000 -8.985) 8.985 9.785 ( 0.000 0.000 -14.198) 14.198 11.018 ( -0.000 -0.000 -18.876) 18.876 11.060 ( -0.000 0.000 -19.189) 19.189 11.060 ( 0.000 0.000 -19.189) 19.189 11.099 ( -0.000 0.000 -13.219) 13.219 11.151 ( -0.000 -0.000 -17.668) 17.668 11.432 ( 0.000 0.000 -21.300) 21.300 11.432 ( 0.000 0.000 -21.300) 21.300 11.543 ( 0.000 0.000 -27.528) 27.528 11.655 ( 0.000 0.000 -19.249) 19.249 11.899 ( 0.000 0.000 12.876) 12.876 12.238 ( -0.000 0.000 9.260) 9.260 12.238 ( 0.000 -0.000 9.260) 9.260 12.617 ( 0.000 0.000 6.400) 6.400 12.861 ( 0.000 0.000 -13.308) 13.308 12.891 ( -0.000 -0.000 4.444) 4.444 12.891 ( -0.000 -0.000 4.444) 4.444 12.994 ( -0.000 -0.000 12.983) 12.983 13.178 ( 0.000 -0.000 -8.175) 8.175 13.543 ( -0.000 -0.000 19.230) 19.230 13.819 ( 0.000 0.000 18.112) 18.112 13.819 ( 0.000 0.000 18.112) 18.112 14.771 ( -0.000 0.000 -4.583) 4.583 15.239 ( 0.000 0.000 -6.488) 6.488 15.371 ( 0.000 0.000 1.398) 1.398 15.493 ( 0.000 0.000 -10.316) 10.316 15.493 ( 0.000 0.000 -10.316) 10.316 17.971 ( -0.000 0.000 -0.557) 0.557 17.971 ( -0.000 0.000 -0.557) 0.557 17.993 ( -0.000 0.000 -0.913) 0.913 18.010 ( 0.000 0.000 -1.252) 1.252 18.832 ( 0.000 0.000 2.332) 2.332 18.834 ( -0.000 -0.000 2.262) 2.262 18.857 ( -0.000 -0.000 2.525) 2.525 18.857 ( 0.000 0.000 2.525) 2.525 38.083 ( -0.000 -0.000 0.207) 0.207 38.083 ( 0.000 -0.000 0.207) 0.207 38.093 ( 0.000 0.000 0.078) 0.078 38.096 ( 0.000 0.000 -0.007) 0.007 61.306 ( -0.000 0.000 -13.090) 13.090 61.306 ( -0.000 0.000 -13.090) 13.090 61.328 ( -0.000 0.000 -11.550) 11.550 61.417 ( 0.000 0.000 -16.652) 16.652 ======================= Grid point 37 (14/24) ======================= q-point: ( 0.33 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.294 ( -0.359 0.000 8.580) 8.587 2.305 ( -0.917 0.000 8.355) 8.405 2.511 ( 5.255 0.000 4.860) 7.158 2.567 ( 0.444 0.000 10.851) 10.860 2.882 ( 0.795 0.000 9.154) 9.189 2.924 ( 1.467 0.000 13.839) 13.916 2.956 ( 2.516 0.000 13.285) 13.521 2.963 ( -4.019 0.000 7.970) 8.926 3.025 ( 2.848 0.000 3.296) 4.356 3.057 ( -1.450 0.000 20.629) 20.680 3.153 ( 2.865 0.000 6.023) 6.670 3.156 ( -1.681 0.000 1.065) 1.990 3.250 ( -6.645 0.000 15.291) 16.672 3.274 ( -4.983 0.000 7.308) 8.845 3.628 ( 3.345 0.000 15.497) 15.854 3.741 ( -4.774 0.000 14.892) 15.639 3.811 ( -1.199 0.000 17.615) 17.655 3.822 ( -2.845 0.000 20.240) 20.439 4.157 ( 3.081 0.000 7.142) 7.778 4.248 ( -2.920 0.000 5.384) 6.125 4.364 ( 11.272 0.000 14.002) 17.975 4.410 ( 7.925 0.000 17.814) 19.497 4.613 ( 7.306 0.000 8.050) 10.871 4.689 ( -10.875 0.000 10.158) 14.882 4.737 ( 11.482 0.000 7.319) 13.617 4.762 ( -4.160 0.000 15.411) 15.962 4.955 ( -1.462 0.000 5.128) 5.333 4.965 ( -8.207 0.000 15.824) 17.826 5.244 ( -0.729 0.000 11.880) 11.902 5.269 ( -0.913 0.000 1.086) 1.419 5.280 ( -0.567 0.000 10.472) 10.487 5.361 ( -0.924 0.000 7.632) 7.688 5.409 ( -1.428 0.000 4.819) 5.026 5.424 ( -9.419 0.000 3.042) 9.898 5.512 ( 3.332 0.000 20.828) 21.092 5.584 ( 5.553 0.000 9.424) 10.938 5.636 ( 5.386 0.000 26.377) 26.921 5.705 ( -5.523 0.000 27.138) 27.694 5.913 ( 0.308 0.000 10.121) 10.126 5.923 ( -0.622 0.000 7.592) 7.618 6.071 ( 0.710 0.000 9.954) 9.979 6.160 ( 0.793 0.000 2.351) 2.481 6.205 ( 0.748 0.000 4.169) 4.236 6.214 ( 2.742 0.000 6.846) 7.375 6.236 ( 4.343 0.000 10.617) 11.470 6.294 ( 0.764 0.000 13.378) 13.400 6.323 ( -0.842 0.000 14.734) 14.758 6.326 ( -2.072 0.000 11.556) 11.740 6.399 ( -2.542 0.000 17.412) 17.597 6.409 ( -4.210 0.000 16.503) 17.031 6.507 ( -0.153 0.000 10.598) 10.599 6.562 ( -2.001 0.000 8.260) 8.499 6.713 ( 3.311 0.000 6.850) 7.608 6.746 ( 1.390 0.000 13.734) 13.805 6.779 ( -0.860 0.000 14.892) 14.917 6.780 ( -1.261 0.000 16.186) 16.235 6.906 ( 10.507 0.000 13.372) 17.006 6.914 ( 8.244 0.000 24.124) 25.493 7.097 ( -1.774 0.000 21.465) 21.538 7.109 ( -3.678 0.000 14.851) 15.300 7.125 ( -2.921 0.000 22.105) 22.297 7.192 ( -1.754 0.000 14.272) 14.380 7.299 ( 1.233 0.000 11.167) 11.235 7.316 ( 2.755 0.000 15.402) 15.647 7.328 ( -7.970 0.000 18.204) 19.873 7.401 ( -4.135 0.000 17.415) 17.899 7.454 ( -4.084 0.000 8.475) 9.407 7.590 ( -12.477 0.000 6.188) 13.927 7.751 ( 0.859 0.000 8.363) 8.407 7.788 ( -1.800 0.000 8.234) 8.428 7.823 ( 0.826 0.000 8.947) 8.985 7.825 ( 0.746 0.000 9.150) 9.180 7.891 ( 2.668 0.000 5.396) 6.020 7.909 ( 1.487 0.000 4.737) 4.965 8.110 ( 3.844 0.000 -0.991) 3.970 8.111 ( 5.419 0.000 -1.501) 5.623 8.174 ( -0.982 0.000 -2.779) 2.947 8.181 ( -0.348 0.000 -1.967) 1.998 8.321 ( 2.673 0.000 -3.833) 4.673 8.379 ( -0.039 0.000 -7.494) 7.494 8.408 ( 10.213 0.000 -4.618) 11.208 8.512 ( 9.255 0.000 -8.790) 12.764 8.643 ( -1.894 0.000 0.881) 2.089 8.758 ( -3.925 0.000 3.448) 5.224 8.792 ( -4.895 0.000 2.283) 5.401 8.818 ( -5.506 0.000 2.080) 5.885 8.987 ( -0.490 0.000 -11.654) 11.664 9.007 ( -1.843 0.000 -11.587) 11.732 9.231 ( -1.462 0.000 -0.022) 1.462 9.233 ( -2.436 0.000 3.406) 4.187 9.350 ( 5.975 0.000 -11.957) 13.367 9.450 ( -1.802 0.000 -9.978) 10.140 9.602 ( 6.739 0.000 -11.102) 12.988 9.635 ( -1.704 0.000 -10.717) 10.852 9.676 ( -0.033 0.000 -8.409) 8.409 9.771 ( -3.106 0.000 -11.716) 12.121 11.008 ( -0.332 0.000 -18.270) 18.273 11.022 ( -1.624 0.000 -17.740) 17.814 11.071 ( 0.698 0.000 -18.169) 18.182 11.088 ( -0.723 0.000 -15.428) 15.445 11.219 ( 4.562 0.000 -20.409) 20.912 11.344 ( -5.728 0.000 -22.225) 22.951 11.483 ( 3.436 0.000 -20.814) 21.096 11.545 ( -1.152 0.000 -24.422) 24.449 11.719 ( 4.644 0.000 -12.544) 13.376 11.830 ( -4.598 0.000 6.087) 7.628 12.228 ( 0.485 0.000 6.276) 6.295 12.258 ( -0.304 0.000 3.780) 3.792 12.702 ( 5.867 0.000 5.832) 8.272 12.791 ( -2.219 0.000 1.268) 2.556 12.831 ( -3.953 0.000 10.856) 11.553 12.834 ( -4.697 0.000 4.443) 6.465 13.033 ( 2.884 0.000 3.008) 4.167 13.112 ( -3.749 0.000 -3.520) 5.143 13.589 ( 5.534 0.000 18.877) 19.672 13.740 ( -6.038 0.000 17.480) 18.493 14.196 ( 25.075 0.000 7.764) 26.250 14.802 ( -21.435 0.000 -1.294) 21.474 14.903 ( 4.818 0.000 -2.832) 5.589 15.150 ( -11.985 0.000 -1.308) 12.056 15.633 ( 4.979 0.000 -8.940) 10.233 15.649 ( 4.211 0.000 -10.681) 11.481 17.973 ( 0.092 0.000 -0.587) 0.594 17.973 ( 0.082 0.000 -0.599) 0.605 17.995 ( 0.271 0.000 -0.982) 1.018 18.005 ( -0.431 0.000 -1.161) 1.238 18.832 ( 0.003 0.000 2.328) 2.328 18.833 ( -0.055 0.000 2.299) 2.299 18.857 ( 0.039 0.000 2.519) 2.519 18.858 ( 0.035 0.000 2.512) 2.512 38.084 ( 0.078 0.000 0.166) 0.184 38.084 ( 0.077 0.000 0.151) 0.169 38.092 ( -0.017 0.000 0.109) 0.110 38.094 ( -0.140 0.000 0.054) 0.150 61.303 ( -0.024 0.000 -12.478) 12.478 61.305 ( -0.121 0.000 -12.835) 12.836 61.356 ( 1.910 0.000 -13.633) 13.766 61.399 ( -1.480 0.000 -15.806) 15.875 ======================= Grid point 40 (15/24) ======================= q-point: ( 0.33 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.244 ( -1.032 -1.032 11.216) 11.310 2.276 ( -2.867 -2.867 10.349) 11.115 2.558 ( 2.935 2.935 3.588) 5.486 2.587 ( 0.641 0.641 6.912) 6.971 2.869 ( -0.359 -0.359 10.232) 10.245 2.908 ( -3.083 -3.083 7.164) 8.386 2.943 ( 1.564 1.564 14.168) 14.340 2.989 ( -0.674 -0.674 4.929) 5.020 3.027 ( 2.279 2.279 7.407) 8.077 3.067 ( 1.225 1.225 17.981) 18.065 3.100 ( -3.510 -3.510 2.543) 5.578 3.160 ( -4.134 -4.134 14.435) 15.574 3.231 ( 5.712 5.712 13.041) 15.340 3.350 ( 0.609 0.609 8.224) 8.269 3.460 ( -4.300 -4.300 23.013) 23.803 3.549 ( -7.118 -7.118 17.061) 19.809 3.922 ( 4.928 4.928 13.951) 15.595 4.041 ( -1.765 -1.765 10.770) 11.055 4.108 ( 7.187 7.187 12.890) 16.416 4.295 ( -4.002 -4.002 8.069) 9.856 4.427 ( 9.941 9.941 15.919) 21.238 4.566 ( 6.182 6.182 8.557) 12.233 4.659 ( -3.651 -3.651 16.598) 17.382 4.675 ( 4.250 4.250 8.068) 10.061 4.780 ( 0.179 0.179 1.401) 1.424 4.792 ( 5.862 5.862 9.834) 12.862 4.858 ( -0.921 -0.921 11.181) 11.257 4.953 ( -4.401 -4.401 11.320) 12.918 5.173 ( -1.804 -1.804 5.589) 6.144 5.262 ( -0.485 -0.485 11.907) 11.926 5.294 ( -5.669 -5.669 2.575) 8.420 5.335 ( -4.010 -4.010 9.552) 11.109 5.373 ( 1.248 1.248 9.409) 9.573 5.449 ( 3.184 3.184 12.907) 13.670 5.552 ( -5.819 -5.819 16.991) 18.879 5.559 ( -0.245 -0.245 8.204) 8.212 5.576 ( 0.140 0.140 13.191) 13.193 5.641 ( 0.569 0.569 28.828) 28.839 5.930 ( 2.733 2.733 10.261) 10.965 6.012 ( -0.653 -0.653 17.046) 17.071 6.059 ( 0.652 0.652 13.374) 13.406 6.073 ( 0.817 0.817 -1.573) 1.952 6.083 ( -3.985 -3.985 5.258) 7.707 6.242 ( 1.719 1.719 12.426) 12.662 6.243 ( -3.061 -3.061 6.815) 8.074 6.285 ( -0.222 -0.222 15.629) 15.632 6.301 ( -1.799 -1.799 9.521) 9.856 6.328 ( -1.138 -1.138 11.403) 11.516 6.386 ( -2.372 -2.372 20.026) 20.305 6.411 ( -2.669 -2.669 18.683) 19.061 6.500 ( 5.337 5.337 3.453) 8.300 6.633 ( -3.384 -3.384 2.786) 5.537 6.668 ( 3.201 3.201 11.736) 12.579 6.760 ( -1.999 -1.999 15.234) 15.494 6.789 ( 1.057 1.057 11.678) 11.774 6.806 ( 0.182 0.182 15.623) 15.625 6.898 ( 4.085 4.085 26.906) 27.520 6.968 ( 0.738 0.738 22.189) 22.213 7.073 ( -2.322 -2.322 27.848) 28.041 7.092 ( -3.512 -3.512 23.113) 23.640 7.134 ( 1.558 1.558 10.567) 10.794 7.170 ( 0.103 0.103 8.125) 8.126 7.196 ( 0.463 0.463 22.739) 22.749 7.296 ( -3.280 -3.280 14.702) 15.417 7.449 ( 6.573 6.573 11.965) 15.152 7.462 ( 10.002 10.002 7.815) 16.160 7.588 ( 1.389 1.389 7.399) 7.656 7.688 ( -1.222 -1.222 4.546) 4.863 7.772 ( 0.830 0.830 8.975) 9.051 7.802 ( -0.894 -0.894 9.239) 9.325 7.816 ( 0.077 0.077 9.508) 9.508 7.841 ( 0.028 0.028 10.520) 10.520 7.846 ( 1.398 1.398 8.191) 8.426 7.881 ( 1.017 1.017 -3.141) 3.455 8.034 ( -6.448 -6.448 1.797) 9.294 8.046 ( -2.961 -2.961 -1.897) 4.597 8.145 ( -1.777 -1.777 -4.034) 4.753 8.146 ( -1.144 -1.144 -2.127) 2.672 8.277 ( -0.822 -0.822 -3.673) 3.852 8.284 ( -1.476 -1.476 -3.473) 4.053 8.462 ( 0.407 0.407 -1.111) 1.252 8.529 ( -3.576 -3.576 -8.062) 9.517 8.712 ( 1.058 1.058 -0.021) 1.497 8.723 ( 2.969 2.969 -1.134) 4.349 8.779 ( 1.915 1.915 2.325) 3.570 8.848 ( -0.760 -0.760 3.214) 3.389 9.027 ( 3.910 3.910 -10.967) 12.283 9.063 ( 1.401 1.401 -9.999) 10.194 9.205 ( -0.518 -0.518 3.610) 3.684 9.236 ( -1.900 -1.900 1.651) 3.154 9.391 ( 3.503 3.503 -12.835) 13.758 9.470 ( 0.520 0.520 -12.441) 12.462 9.520 ( -3.109 -3.109 -11.210) 12.041 9.574 ( -4.114 -4.114 -12.644) 13.919 9.733 ( 3.822 3.822 -8.997) 10.496 9.792 ( -0.510 -0.510 -10.396) 10.421 10.999 ( -0.437 -0.437 -17.180) 17.191 11.004 ( -0.944 -0.944 -16.543) 16.596 11.070 ( 0.139 0.139 -18.910) 18.911 11.078 ( -0.547 -0.547 -17.385) 17.402 11.274 ( 3.863 3.863 -21.769) 22.444 11.352 ( -1.474 -1.474 -24.036) 24.126 11.488 ( 1.566 1.566 -16.322) 16.472 11.532 ( -1.201 -1.201 -20.704) 20.774 11.732 ( 1.458 1.458 -12.419) 12.589 11.789 ( -2.896 -2.896 -1.239) 4.278 12.210 ( -0.380 -0.380 6.928) 6.949 12.236 ( -1.917 -1.917 3.261) 4.241 12.747 ( 3.131 3.131 4.312) 6.180 12.784 ( 0.256 0.256 7.403) 7.412 12.812 ( -1.258 -1.258 11.540) 11.676 12.814 ( -2.042 -2.042 2.792) 4.017 13.000 ( -0.984 -0.984 5.653) 5.822 13.032 ( -3.818 -3.818 2.150) 5.812 13.745 ( 10.720 10.720 13.758) 20.472 13.913 ( 2.848 2.848 9.477) 10.298 14.201 ( 8.153 8.153 8.694) 14.440 14.587 ( -17.318 -17.318 1.924) 24.567 14.934 ( 4.115 4.115 -1.721) 6.068 15.062 ( -5.995 -5.995 -0.997) 8.537 15.671 ( 2.155 2.155 -9.606) 10.077 15.685 ( 1.283 1.283 -10.717) 10.870 17.975 ( 0.137 0.137 -0.633) 0.662 17.976 ( 0.112 0.112 -0.650) 0.669 17.995 ( 0.068 0.068 -0.994) 0.998 18.000 ( -0.302 -0.302 -1.093) 1.174 18.832 ( -0.002 -0.002 2.324) 2.324 18.833 ( -0.028 -0.028 2.310) 2.310 18.858 ( 0.028 0.028 2.524) 2.525 18.858 ( 0.018 0.018 2.515) 2.515 38.083 ( 0.008 0.008 0.183) 0.183 38.084 ( -0.062 -0.062 0.145) 0.170 38.093 ( 0.086 0.086 0.085) 0.149 38.094 ( -0.015 -0.015 0.033) 0.040 61.304 ( 0.154 0.154 -12.731) 12.733 61.307 ( 0.010 0.010 -13.131) 13.131 61.367 ( 0.874 0.874 -13.993) 14.047 61.389 ( -0.800 -0.800 -15.180) 15.222 ======================= Grid point 45 (16/24) ======================= q-point: ( 0.00 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 21 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.452 ( -0.000 -0.000 5.807) 5.807 2.452 ( 0.000 0.000 5.807) 5.807 2.482 ( 0.000 0.000 2.515) 2.515 2.676 ( -0.000 -0.000 -1.935) 1.935 3.005 ( 0.000 0.000 -1.989) 1.989 3.005 ( 0.000 0.000 -1.989) 1.989 3.030 ( 0.000 0.000 6.112) 6.112 3.095 ( 0.000 0.000 11.560) 11.560 3.142 ( -0.000 0.000 9.848) 9.848 3.155 ( -0.000 -0.000 -2.028) 2.028 3.486 ( 0.000 0.000 14.851) 14.851 3.486 ( 0.000 0.000 14.851) 14.851 3.527 ( 0.000 0.000 8.530) 8.530 3.527 ( 0.000 0.000 8.530) 8.530 3.880 ( -0.000 -0.000 4.883) 4.883 4.113 ( 0.000 0.000 22.694) 22.694 4.113 ( 0.000 0.000 22.694) 22.694 4.232 ( 0.000 0.000 -1.722) 1.722 4.388 ( 0.000 0.000 25.483) 25.483 4.510 ( 0.000 0.000 9.691) 9.691 4.510 ( -0.000 -0.000 9.691) 9.691 4.643 ( -0.000 0.000 22.702) 22.702 4.733 ( 0.000 0.000 16.470) 16.470 4.780 ( 0.000 0.000 21.961) 21.961 5.136 ( 0.000 0.000 11.749) 11.749 5.136 ( 0.000 0.000 11.749) 11.749 5.172 ( 0.000 0.000 10.764) 10.764 5.310 ( -0.000 0.000 12.016) 12.016 5.348 ( 0.000 0.000 0.166) 0.166 5.423 ( 0.000 0.000 3.001) 3.001 5.423 ( 0.000 0.000 3.001) 3.001 5.485 ( 0.000 0.000 7.068) 7.068 5.485 ( 0.000 0.000 7.068) 7.068 5.500 ( -0.000 0.000 4.631) 4.631 5.542 ( -0.000 -0.000 4.927) 4.927 5.794 ( -0.000 -0.000 3.553) 3.553 5.888 ( 0.000 0.000 -8.438) 8.438 5.888 ( 0.000 0.000 -8.438) 8.438 6.073 ( 0.000 0.000 4.528) 4.528 6.088 ( 0.000 0.000 11.357) 11.357 6.088 ( 0.000 0.000 11.357) 11.357 6.285 ( 0.000 0.000 9.540) 9.540 6.430 ( 0.000 0.000 10.902) 10.902 6.448 ( -0.000 -0.000 5.317) 5.317 6.448 ( 0.000 0.000 5.317) 5.317 6.559 ( -0.000 -0.000 18.855) 18.855 6.573 ( 0.000 0.000 9.601) 9.601 6.611 ( 0.000 0.000 -0.393) 0.393 6.611 ( -0.000 -0.000 -0.393) 0.393 6.650 ( -0.000 0.000 10.996) 10.996 6.727 ( 0.000 0.000 10.250) 10.250 6.771 ( 0.000 0.000 13.009) 13.009 6.771 ( 0.000 0.000 13.009) 13.009 6.820 ( 0.000 0.000 0.849) 0.849 7.003 ( 0.000 0.000 6.767) 6.767 7.003 ( 0.000 0.000 6.767) 6.767 7.129 ( 0.000 0.000 12.602) 12.602 7.277 ( 0.000 -0.000 13.051) 13.051 7.277 ( 0.000 0.000 7.183) 7.183 7.324 ( 0.000 0.000 -5.099) 5.099 7.325 ( -0.000 0.000 15.037) 15.037 7.577 ( 0.000 0.000 12.900) 12.900 7.577 ( 0.000 0.000 12.900) 12.900 7.618 ( -0.000 -0.000 16.597) 16.597 7.671 ( 0.000 0.000 1.285) 1.285 7.742 ( 0.000 0.000 3.314) 3.314 7.742 ( -0.000 0.000 3.314) 3.314 7.886 ( 0.000 0.000 4.564) 4.564 7.893 ( -0.000 0.000 6.209) 6.209 7.901 ( 0.000 0.000 2.475) 2.475 7.906 ( 0.000 0.000 3.263) 3.263 7.906 ( 0.000 0.000 3.263) 3.263 7.990 ( 0.000 0.000 3.526) 3.526 8.088 ( 0.000 0.000 7.087) 7.087 8.088 ( 0.000 0.000 7.087) 7.087 8.123 ( 0.000 0.000 -1.762) 1.762 8.147 ( 0.000 0.000 10.200) 10.200 8.152 ( -0.000 0.000 4.371) 4.371 8.152 ( 0.000 0.000 4.371) 4.371 8.216 ( 0.000 0.000 2.513) 2.513 8.313 ( -0.000 -0.000 1.885) 1.885 8.313 ( 0.000 0.000 1.885) 1.885 8.695 ( 0.000 0.000 -0.688) 0.688 8.817 ( 0.000 0.000 -6.685) 6.685 8.817 ( 0.000 0.000 -6.685) 6.685 8.861 ( 0.000 0.000 -3.259) 3.259 8.989 ( 0.000 0.000 5.300) 5.300 8.989 ( 0.000 0.000 5.300) 5.300 8.994 ( -0.000 -0.000 -9.788) 9.788 9.303 ( -0.000 -0.000 -4.261) 4.261 9.303 ( 0.000 0.000 -4.261) 4.261 9.339 ( 0.000 0.000 8.564) 8.564 9.468 ( 0.000 0.000 9.934) 9.934 9.501 ( 0.000 0.000 -9.557) 9.557 9.501 ( -0.000 -0.000 -9.557) 9.557 9.514 ( 0.000 -0.000 -12.517) 12.517 10.673 ( 0.000 0.000 -14.779) 14.779 10.684 ( 0.000 0.000 -16.842) 16.842 10.684 ( 0.000 0.000 -16.842) 16.842 10.733 ( 0.000 0.000 -20.159) 20.159 10.802 ( 0.000 0.000 -14.946) 14.946 10.946 ( 0.000 0.000 -23.362) 23.362 10.946 ( 0.000 0.000 -23.362) 23.362 11.027 ( 0.000 0.000 -22.781) 22.781 11.296 ( -0.000 0.000 -15.916) 15.916 11.641 ( 0.000 0.000 -27.917) 27.917 12.506 ( 0.000 0.000 14.365) 14.365 12.506 ( -0.000 0.000 14.365) 14.365 12.707 ( 0.000 0.000 2.026) 2.026 12.948 ( 0.000 0.000 1.183) 1.183 12.948 ( -0.000 0.000 1.183) 1.183 12.990 ( 0.000 0.000 -9.724) 9.724 13.077 ( -0.000 0.000 25.813) 25.813 13.324 ( 0.000 0.000 17.245) 17.245 13.895 ( 0.000 0.000 14.650) 14.650 14.122 ( 0.000 0.000 11.839) 11.839 14.122 ( -0.000 0.000 11.839) 11.839 14.771 ( 0.000 0.000 4.617) 4.617 15.071 ( 0.000 0.000 -10.564) 10.564 15.345 ( 0.000 0.000 -4.729) 4.729 15.345 ( 0.000 0.000 -4.729) 4.729 15.376 ( 0.000 0.000 -1.353) 1.353 17.961 ( 0.000 0.000 -0.442) 0.442 17.961 ( 0.000 0.000 -0.442) 0.442 17.977 ( 0.000 0.000 -0.670) 0.670 17.988 ( 0.000 0.000 -0.990) 0.990 18.875 ( 0.000 0.000 1.853) 1.853 18.876 ( 0.000 0.000 1.815) 1.815 18.903 ( 0.000 0.000 1.990) 1.990 18.903 ( 0.000 0.000 1.990) 1.990 38.089 ( 0.000 0.000 0.377) 0.377 38.089 ( 0.000 0.000 0.377) 0.377 38.096 ( 0.000 0.000 0.221) 0.221 38.098 ( 0.000 0.000 0.156) 0.156 61.069 ( 0.000 0.000 -10.238) 10.238 61.069 ( 0.000 0.000 -10.238) 10.238 61.114 ( 0.000 0.000 -9.449) 9.449 61.131 ( 0.000 0.000 -11.633) 11.633 ======================= Grid point 46 (17/24) ======================= q-point: ( 0.33 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.457 ( 0.538 0.000 7.557) 7.576 2.460 ( 0.379 0.000 7.099) 7.109 2.546 ( 4.462 0.000 -0.366) 4.477 2.644 ( -3.034 0.000 -2.119) 3.700 2.996 ( -0.433 0.000 -1.325) 1.394 2.999 ( -0.675 0.000 0.493) 0.836 3.048 ( 2.337 0.000 -0.268) 2.352 3.098 ( 0.401 0.000 12.357) 12.363 3.119 ( -2.813 0.000 -2.351) 3.666 3.122 ( -1.325 0.000 11.408) 11.485 3.472 ( -0.576 0.000 14.531) 14.542 3.488 ( -1.911 0.000 12.264) 12.412 3.499 ( 0.756 0.000 12.733) 12.755 3.518 ( -0.661 0.000 10.107) 10.128 3.925 ( 4.254 0.000 8.814) 9.787 4.050 ( -5.342 0.000 11.238) 12.443 4.201 ( 5.113 0.000 20.908) 21.524 4.272 ( 2.610 0.000 20.314) 20.481 4.313 ( -0.915 0.000 14.688) 14.716 4.426 ( -5.550 0.000 14.589) 15.609 4.705 ( 8.374 0.000 17.940) 19.798 4.767 ( 2.703 0.000 15.368) 15.604 4.773 ( 9.067 0.000 9.742) 13.308 4.847 ( 2.704 0.000 12.310) 12.604 4.977 ( -7.210 0.000 13.522) 15.324 5.010 ( -7.916 0.000 12.032) 14.403 5.096 ( -1.994 0.000 8.281) 8.518 5.186 ( -8.415 0.000 7.838) 11.500 5.308 ( 0.343 0.000 3.185) 3.204 5.418 ( 2.608 0.000 4.863) 5.518 5.427 ( -4.709 0.000 0.865) 4.788 5.489 ( 4.314 0.000 9.713) 10.628 5.530 ( 2.099 0.000 8.685) 8.935 5.531 ( -7.750 0.000 7.647) 10.888 5.731 ( 8.249 0.000 4.983) 9.637 5.755 ( 3.727 0.000 7.059) 7.983 5.872 ( -0.286 0.000 -4.335) 4.345 5.920 ( -3.080 0.000 -2.057) 3.704 6.081 ( 5.497 0.000 2.469) 6.025 6.133 ( 2.170 0.000 8.379) 8.655 6.221 ( 7.703 0.000 1.011) 7.769 6.252 ( -0.639 0.000 8.797) 8.821 6.327 ( -5.653 0.000 12.903) 14.087 6.382 ( -3.516 0.000 3.896) 5.248 6.493 ( -6.050 0.000 3.154) 6.823 6.495 ( -2.194 0.000 5.183) 5.628 6.503 ( -2.122 0.000 12.646) 12.823 6.510 ( -0.204 0.000 9.062) 9.064 6.663 ( 2.127 0.000 14.340) 14.497 6.666 ( -3.555 0.000 13.497) 13.957 6.729 ( 1.836 0.000 -2.539) 3.134 6.755 ( -1.097 0.000 1.364) 1.750 6.805 ( 1.871 0.000 14.459) 14.580 6.840 ( -0.256 0.000 7.512) 7.516 7.017 ( 0.303 0.000 9.614) 9.619 7.043 ( 0.559 0.000 7.648) 7.668 7.146 ( 4.558 0.000 10.305) 11.268 7.250 ( -2.683 0.000 8.825) 9.224 7.293 ( 0.910 0.000 10.971) 11.009 7.309 ( 0.493 0.000 8.363) 8.378 7.388 ( 5.129 0.000 -0.785) 5.188 7.530 ( -6.466 0.000 2.729) 7.019 7.572 ( 1.111 0.000 12.534) 12.584 7.608 ( -1.127 0.000 15.260) 15.302 7.660 ( -0.010 0.000 12.379) 12.379 7.671 ( -2.571 0.000 8.393) 8.778 7.717 ( 1.226 0.000 17.095) 17.139 7.806 ( -5.836 0.000 13.643) 14.839 7.876 ( -0.253 0.000 4.543) 4.550 7.900 ( 0.715 0.000 0.072) 0.718 7.904 ( -0.974 0.000 1.362) 1.674 7.939 ( -3.787 0.000 4.785) 6.102 8.041 ( 1.695 0.000 7.654) 7.840 8.064 ( 1.264 0.000 6.817) 6.933 8.111 ( 0.660 0.000 1.254) 1.417 8.117 ( 0.708 0.000 -2.095) 2.211 8.134 ( 1.215 0.000 1.807) 2.178 8.172 ( 1.215 0.000 3.823) 4.011 8.210 ( 3.948 0.000 -2.421) 4.632 8.245 ( 2.506 0.000 -1.792) 3.081 8.405 ( 5.785 0.000 3.002) 6.518 8.469 ( 4.962 0.000 1.825) 5.287 8.674 ( 0.484 0.000 1.024) 1.132 8.767 ( -1.679 0.000 -6.609) 6.819 8.796 ( -4.534 0.000 -5.705) 7.288 8.807 ( -3.609 0.000 -2.887) 4.622 8.914 ( -2.831 0.000 6.938) 7.493 8.915 ( -1.266 0.000 4.970) 5.129 9.144 ( 6.538 0.000 -6.851) 9.470 9.272 ( -3.388 0.000 -4.356) 5.518 9.334 ( 1.845 0.000 0.015) 1.845 9.354 ( 0.025 0.000 6.124) 6.125 9.414 ( -1.401 0.000 -10.181) 10.277 9.439 ( -2.116 0.000 -4.482) 4.956 9.520 ( 1.716 0.000 -2.450) 2.991 9.556 ( -0.356 0.000 -8.688) 8.695 10.666 ( -0.099 0.000 -14.969) 14.970 10.673 ( -0.637 0.000 -15.730) 15.743 10.706 ( 1.505 0.000 -16.753) 16.821 10.752 ( -2.074 0.000 -16.947) 17.073 10.777 ( 2.876 0.000 -19.890) 20.097 10.875 ( -4.600 0.000 -21.494) 21.980 11.012 ( 3.251 0.000 -22.755) 22.986 11.046 ( 0.255 0.000 -23.290) 23.291 11.360 ( 5.746 0.000 -19.023) 19.872 11.536 ( -7.805 0.000 -24.971) 26.163 12.486 ( -0.787 0.000 14.463) 14.485 12.490 ( -0.933 0.000 14.444) 14.474 12.770 ( 4.279 0.000 0.586) 4.319 12.871 ( -4.198 0.000 -1.778) 4.559 12.971 ( 1.683 0.000 1.292) 2.121 13.007 ( -0.880 0.000 -0.491) 1.008 13.141 ( 5.082 0.000 21.160) 21.762 13.264 ( -4.655 0.000 18.408) 18.987 13.923 ( 3.443 0.000 14.232) 14.642 14.040 ( -5.631 0.000 12.579) 13.781 14.344 ( 16.317 0.000 5.983) 17.379 14.770 ( -17.865 0.000 -2.798) 18.083 14.902 ( 8.620 0.000 2.851) 9.080 15.140 ( -10.527 0.000 0.265) 10.530 15.468 ( 4.509 0.000 -7.632) 8.865 15.489 ( 2.626 0.000 -6.139) 6.678 17.962 ( 0.064 0.000 -0.456) 0.461 17.963 ( 0.058 0.000 -0.463) 0.467 17.978 ( 0.153 0.000 -0.731) 0.746 17.984 ( -0.285 0.000 -0.898) 0.942 18.875 ( -0.008 0.000 1.847) 1.847 18.875 ( -0.026 0.000 1.830) 1.830 18.903 ( 0.031 0.000 1.987) 1.987 18.903 ( 0.032 0.000 1.988) 1.988 38.089 ( 0.034 0.000 0.352) 0.354 38.090 ( 0.034 0.000 0.353) 0.354 38.096 ( -0.005 0.000 0.232) 0.232 38.097 ( -0.068 0.000 0.195) 0.207 61.070 ( 0.049 0.000 -10.230) 10.230 61.070 ( 0.045 0.000 -10.245) 10.245 61.118 ( 0.336 0.000 -10.037) 10.043 61.127 ( -0.357 0.000 -11.142) 11.148 ======================= Grid point 49 (18/24) ======================= q-point: ( 0.33 0.33 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.461 ( 0.817 0.817 9.619) 9.688 2.476 ( 0.097 0.097 9.301) 9.302 2.562 ( 1.675 1.675 -1.769) 2.956 2.615 ( -2.251 -2.251 -2.281) 3.916 2.997 ( 0.398 0.398 -0.832) 1.005 3.018 ( 0.338 0.338 -2.654) 2.697 3.025 ( -0.107 -0.107 -0.127) 0.198 3.080 ( -2.708 -2.708 -1.990) 4.316 3.098 ( 0.133 0.133 12.783) 12.785 3.110 ( -0.811 -0.811 11.965) 12.020 3.416 ( -1.381 -1.381 13.353) 13.495 3.427 ( -2.181 -2.181 11.258) 11.673 3.570 ( 2.543 2.543 12.806) 13.301 3.582 ( 1.765 1.765 10.952) 11.232 3.930 ( 0.951 0.951 14.010) 14.075 3.979 ( -3.213 -3.213 17.315) 17.901 4.236 ( 0.099 0.099 13.080) 13.081 4.239 ( -1.038 -1.038 19.196) 19.252 4.392 ( 8.183 8.183 16.495) 20.149 4.550 ( -2.107 -2.107 18.189) 18.432 4.690 ( 5.221 5.221 4.956) 8.893 4.793 ( 3.805 3.805 15.542) 16.447 4.832 ( -2.510 -2.510 3.847) 5.234 4.851 ( 0.712 0.712 13.637) 13.674 4.953 ( 0.402 0.402 15.458) 15.468 5.000 ( 0.326 0.326 14.664) 14.671 5.084 ( 2.450 2.450 10.210) 10.782 5.210 ( -4.161 -4.161 12.796) 14.084 5.301 ( 0.532 0.532 6.900) 6.941 5.367 ( -2.223 -2.223 4.852) 5.782 5.431 ( 4.186 4.186 2.212) 6.319 5.484 ( -4.492 -4.492 7.509) 9.836 5.497 ( -0.178 -0.178 4.076) 4.084 5.602 ( -7.234 -7.234 5.045) 11.407 5.638 ( 3.005 3.005 4.657) 6.305 5.711 ( 1.202 1.202 3.137) 3.568 5.880 ( -3.491 -3.491 4.065) 6.395 5.939 ( -2.022 -2.022 -4.200) 5.081 6.032 ( 3.284 3.284 4.632) 6.560 6.071 ( -0.176 -0.176 0.187) 0.311 6.088 ( -3.755 -3.755 11.419) 12.593 6.212 ( -7.686 -7.686 3.728) 11.491 6.417 ( 4.815 4.815 5.741) 8.907 6.423 ( 2.773 2.773 5.841) 7.036 6.498 ( -1.060 -1.060 6.831) 6.994 6.499 ( 3.316 3.316 9.323) 10.436 6.520 ( -0.941 -0.941 6.913) 7.040 6.555 ( 0.697 0.697 15.777) 15.808 6.623 ( 0.614 0.614 16.286) 16.309 6.661 ( -5.162 -5.162 1.279) 7.412 6.680 ( 0.055 0.055 5.124) 5.125 6.779 ( -2.793 -2.793 17.267) 17.713 6.786 ( 1.821 1.821 4.614) 5.284 6.839 ( -0.866 -0.866 3.514) 3.721 7.064 ( 3.843 3.843 10.253) 11.605 7.132 ( -0.163 -0.163 13.858) 13.860 7.187 ( 8.599 8.599 5.464) 13.331 7.292 ( 0.639 0.639 10.098) 10.139 7.305 ( 0.252 0.252 10.539) 10.545 7.306 ( 1.162 1.162 9.978) 10.113 7.415 ( 1.320 1.320 -0.870) 2.059 7.482 ( -4.573 -4.573 1.929) 6.749 7.592 ( 2.026 2.026 7.449) 7.981 7.626 ( 1.520 1.520 16.447) 16.586 7.629 ( 2.201 2.201 16.221) 16.517 7.700 ( 1.581 1.581 12.488) 12.686 7.785 ( -1.225 -1.225 8.269) 8.449 7.794 ( -0.439 -0.439 10.265) 10.283 7.849 ( -4.675 -4.675 3.574) 7.516 7.912 ( 1.640 1.640 2.076) 3.113 7.915 ( -0.106 -0.106 -2.611) 2.615 7.927 ( 0.426 0.426 2.581) 2.650 7.963 ( -0.995 -0.995 6.246) 6.402 7.985 ( -6.861 -6.861 -3.056) 10.173 8.037 ( 0.224 0.224 11.381) 11.385 8.118 ( 0.422 0.422 2.552) 2.621 8.120 ( -2.334 -2.334 7.077) 7.809 8.136 ( -1.837 -1.837 1.914) 3.227 8.244 ( 1.839 1.839 0.301) 2.618 8.264 ( 0.362 0.362 -0.129) 0.528 8.431 ( 1.365 1.365 -0.259) 1.948 8.465 ( -1.535 -1.535 1.308) 2.534 8.744 ( 1.765 1.765 -3.166) 4.032 8.749 ( 4.312 4.312 1.456) 6.270 8.812 ( 0.149 0.149 -2.336) 2.346 8.863 ( -0.419 -0.419 -2.705) 2.769 8.915 ( 0.964 0.964 3.005) 3.300 8.923 ( 0.703 0.703 2.744) 2.918 9.179 ( 3.343 3.343 -7.181) 8.598 9.267 ( -1.330 -1.330 -6.378) 6.649 9.315 ( -3.081 -3.081 -7.004) 8.248 9.339 ( -3.900 -3.900 -9.868) 11.304 9.352 ( 1.064 1.064 7.761) 7.905 9.385 ( -1.477 -1.477 7.056) 7.359 9.556 ( 2.032 2.032 -6.457) 7.068 9.582 ( 0.242 0.242 -9.659) 9.665 10.666 ( 0.190 0.190 -14.801) 14.804 10.674 ( -0.226 -0.226 -15.217) 15.221 10.700 ( 0.238 0.238 -16.612) 16.616 10.726 ( -1.669 -1.669 -16.477) 16.646 10.810 ( 2.599 2.599 -21.141) 21.458 10.868 ( -1.623 -1.623 -21.536) 21.658 11.039 ( 1.980 1.980 -23.446) 23.613 11.057 ( 0.460 0.460 -23.451) 23.461 11.370 ( 1.744 1.744 -19.580) 19.734 11.462 ( -5.184 -5.184 -22.882) 24.028 12.478 ( -0.152 -0.152 14.957) 14.958 12.485 ( -0.552 -0.552 15.326) 15.346 12.774 ( 0.815 0.815 -1.433) 1.839 12.816 ( -2.744 -2.744 -2.325) 4.523 13.011 ( 2.121 2.121 2.348) 3.809 13.036 ( 0.626 0.626 -1.139) 1.443 13.156 ( 2.034 2.034 22.970) 23.149 13.226 ( -2.986 -2.986 19.559) 20.009 14.005 ( 6.121 6.121 12.093) 14.872 14.112 ( 0.636 0.636 10.435) 10.474 14.347 ( 5.130 5.130 4.855) 8.730 14.605 ( -12.400 -12.400 -0.449) 17.542 14.954 ( 4.512 4.512 3.147) 7.115 15.074 ( -4.950 -4.950 1.761) 7.219 15.501 ( 1.697 1.697 -7.974) 8.327 15.511 ( 0.912 0.912 -6.980) 7.098 17.964 ( 0.088 0.088 -0.485) 0.501 17.964 ( 0.074 0.074 -0.499) 0.510 17.978 ( 0.031 0.031 -0.738) 0.740 17.981 ( -0.200 -0.200 -0.830) 0.877 18.875 ( -0.010 -0.010 1.841) 1.841 18.875 ( -0.018 -0.018 1.833) 1.833 18.904 ( 0.025 0.025 1.988) 1.989 18.904 ( 0.029 0.029 1.992) 1.993 38.089 ( 0.001 0.001 0.371) 0.371 38.090 ( -0.032 -0.032 0.349) 0.352 38.096 ( 0.039 0.039 0.218) 0.225 38.097 ( -0.008 -0.008 0.188) 0.189 61.069 ( -0.001 -0.001 -10.247) 10.247 61.070 ( -0.052 -0.052 -10.240) 10.241 61.121 ( 0.236 0.236 -10.359) 10.364 61.126 ( -0.116 -0.116 -10.891) 10.892 ======================= Grid point 54 (19/24) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.515 ( 0.000 0.000 1.062) 1.062 2.552 ( 0.000 0.000 3.939) 3.939 2.552 ( 0.000 0.000 3.939) 3.939 2.600 ( -0.000 0.000 -3.918) 3.918 2.961 ( -0.000 -0.000 -1.955) 1.955 2.961 ( 0.000 0.000 -1.955) 1.955 3.084 ( 0.000 -0.000 0.996) 0.996 3.119 ( 0.000 0.000 -1.409) 1.409 3.347 ( -0.000 -0.000 13.309) 13.309 3.454 ( 0.000 0.000 17.952) 17.952 3.617 ( 0.000 0.000 1.074) 1.074 3.617 ( 0.000 0.000 1.074) 1.074 3.672 ( 0.000 0.000 5.730) 5.730 3.672 ( 0.000 0.000 5.730) 5.730 3.831 ( 0.000 0.000 -8.028) 8.028 4.094 ( 0.000 -0.000 -11.365) 11.365 4.588 ( 0.000 0.000 16.424) 16.424 4.588 ( -0.000 -0.000 16.424) 16.424 4.742 ( -0.000 0.000 17.403) 17.403 4.742 ( 0.000 0.000 17.403) 17.403 4.869 ( 0.000 0.000 20.678) 20.678 5.055 ( -0.000 0.000 11.629) 11.629 5.061 ( 0.000 -0.000 16.521) 16.521 5.144 ( 0.000 0.000 12.858) 12.858 5.314 ( 0.000 0.000 3.273) 3.273 5.314 ( 0.000 0.000 3.273) 3.273 5.386 ( -0.000 0.000 10.890) 10.890 5.427 ( -0.000 0.000 7.219) 7.219 5.486 ( -0.000 -0.000 3.683) 3.683 5.486 ( -0.000 -0.000 3.683) 3.683 5.580 ( 0.000 0.000 4.268) 4.268 5.590 ( 0.000 0.000 16.467) 16.467 5.596 ( -0.000 -0.000 2.736) 2.736 5.596 ( 0.000 0.000 2.736) 2.736 5.609 ( 0.000 0.000 1.219) 1.219 5.721 ( 0.000 0.000 -6.583) 6.583 5.721 ( 0.000 0.000 -6.583) 6.583 5.761 ( -0.000 -0.000 -5.326) 5.326 6.039 ( -0.000 -0.000 -6.852) 6.852 6.242 ( -0.000 0.000 4.221) 4.221 6.242 ( 0.000 0.000 4.221) 4.221 6.385 ( 0.000 0.000 -3.261) 3.261 6.471 ( 0.000 0.000 1.241) 1.241 6.514 ( 0.000 0.000 2.249) 2.249 6.514 ( 0.000 0.000 2.249) 2.249 6.568 ( -0.000 0.000 -6.912) 6.912 6.577 ( 0.000 0.000 -2.220) 2.220 6.577 ( 0.000 0.000 -2.220) 2.220 6.759 ( 0.000 0.000 9.375) 9.375 6.919 ( 0.000 0.000 9.475) 9.475 6.958 ( -0.000 0.000 12.089) 12.089 6.961 ( 0.000 0.000 4.648) 4.648 6.961 ( -0.000 0.000 4.648) 4.648 6.998 ( 0.000 0.000 9.930) 9.930 7.076 ( -0.000 -0.000 2.377) 2.377 7.076 ( 0.000 0.000 2.377) 2.377 7.175 ( 0.000 0.000 -8.380) 8.380 7.331 ( 0.000 0.000 8.902) 8.902 7.375 ( -0.000 0.000 -7.075) 7.075 7.453 ( -0.000 -0.000 8.859) 8.859 7.607 ( -0.000 0.000 15.419) 15.419 7.628 ( -0.000 -0.000 -3.044) 3.044 7.698 ( 0.000 -0.000 -2.048) 2.048 7.698 ( 0.000 0.000 -2.048) 2.048 7.779 ( 0.000 0.000 5.165) 5.165 7.779 ( -0.000 -0.000 5.165) 5.165 7.807 ( 0.000 0.000 -3.522) 3.522 7.843 ( 0.000 0.000 3.908) 3.908 7.916 ( -0.000 0.000 -6.804) 6.804 7.924 ( -0.000 0.000 -0.522) 0.522 7.924 ( -0.000 0.000 -0.522) 0.522 8.006 ( 0.000 0.000 4.177) 4.177 8.050 ( 0.000 0.000 13.368) 13.368 8.174 ( 0.000 0.000 4.104) 4.104 8.174 ( 0.000 0.000 4.104) 4.104 8.290 ( 0.000 0.000 2.963) 2.963 8.290 ( 0.000 0.000 2.963) 2.963 8.297 ( 0.000 0.000 3.412) 3.412 8.323 ( 0.000 0.000 -1.194) 1.194 8.323 ( -0.000 0.000 -1.194) 1.194 8.326 ( 0.000 0.000 9.098) 9.098 8.333 ( 0.000 0.000 5.048) 5.048 8.646 ( 0.000 0.000 -3.573) 3.573 8.738 ( 0.000 0.000 -7.713) 7.713 8.786 ( 0.000 0.000 3.593) 3.593 8.786 ( 0.000 -0.000 3.593) 3.593 8.908 ( 0.000 0.000 3.223) 3.223 9.008 ( -0.000 0.000 -3.376) 3.376 9.008 ( 0.000 0.000 -3.376) 3.376 9.288 ( -0.000 -0.000 -10.272) 10.272 9.298 ( 0.000 0.000 0.893) 0.893 9.298 ( 0.000 0.000 0.893) 0.893 9.363 ( 0.000 0.000 -2.548) 2.548 9.363 ( 0.000 0.000 -2.548) 2.548 9.484 ( 0.000 -0.000 5.146) 5.146 9.607 ( 0.000 0.000 2.328) 2.328 10.425 ( 0.000 0.000 -8.639) 8.639 10.425 ( 0.000 0.000 -8.639) 8.639 10.441 ( 0.000 0.000 -7.767) 7.767 10.452 ( 0.000 0.000 -6.770) 6.770 10.542 ( 0.000 0.000 -10.273) 10.273 10.583 ( 0.000 0.000 -11.803) 11.803 10.583 ( 0.000 0.000 -11.803) 11.803 10.654 ( 0.000 0.000 -14.807) 14.807 11.051 ( -0.000 0.000 -8.158) 8.158 11.139 ( 0.000 -0.000 -17.970) 17.970 12.714 ( 0.000 -0.000 -0.412) 0.412 12.749 ( 0.000 0.000 8.977) 8.977 12.749 ( 0.000 0.000 8.977) 8.977 12.818 ( 0.000 0.000 -6.899) 6.899 12.951 ( 0.000 -0.000 -0.489) 0.489 12.951 ( 0.000 -0.000 -0.489) 0.489 13.569 ( -0.000 0.000 19.212) 19.212 13.622 ( -0.000 0.000 11.620) 11.620 14.151 ( 0.000 0.000 12.757) 12.757 14.291 ( -0.000 -0.000 5.247) 5.247 14.291 ( 0.000 0.000 5.247) 5.247 14.810 ( 0.000 0.000 -15.428) 15.428 14.930 ( 0.000 0.000 10.250) 10.250 15.288 ( 0.000 0.000 -1.378) 1.378 15.288 ( 0.000 0.000 -1.378) 1.378 15.304 ( 0.000 0.000 -6.009) 6.009 17.954 ( 0.000 0.000 -0.254) 0.254 17.954 ( 0.000 -0.000 -0.254) 0.254 17.966 ( 0.000 0.000 -0.324) 0.324 17.972 ( 0.000 0.000 -0.597) 0.597 18.904 ( -0.000 0.000 1.011) 1.011 18.904 ( 0.000 0.000 1.020) 1.020 18.934 ( 0.000 0.000 1.095) 1.095 18.934 ( 0.000 0.000 1.095) 1.095 38.096 ( 0.000 0.000 0.274) 0.274 38.096 ( 0.000 0.000 0.274) 0.274 38.100 ( 0.000 0.000 0.177) 0.177 38.101 ( 0.000 0.000 0.139) 0.139 60.908 ( 0.000 0.000 -5.605) 5.605 60.908 ( 0.000 0.000 -5.605) 5.605 60.957 ( 0.000 0.000 -5.743) 5.743 60.961 ( 0.000 0.000 -5.516) 5.516 ======================= Grid point 55 (20/24) ======================= q-point: ( 0.33 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.528 ( 1.560 0.000 -0.844) 1.774 2.565 ( -0.360 0.000 -0.380) 0.523 2.583 ( 1.405 0.000 4.603) 4.812 2.590 ( -0.032 0.000 1.522) 1.522 2.966 ( 0.681 0.000 -1.350) 1.512 2.972 ( 0.896 0.000 -1.828) 2.036 3.046 ( -1.968 0.000 0.025) 1.969 3.074 ( -3.204 0.000 -1.844) 3.697 3.369 ( 1.747 0.000 14.205) 14.312 3.418 ( -2.257 0.000 16.065) 16.222 3.631 ( 1.112 0.000 3.117) 3.310 3.640 ( 1.486 0.000 2.829) 3.196 3.659 ( -1.005 0.000 5.214) 5.310 3.667 ( -0.586 0.000 4.803) 4.839 3.905 ( 5.102 0.000 -8.081) 9.557 4.026 ( -4.811 0.000 -9.524) 10.670 4.630 ( 2.275 0.000 15.786) 15.949 4.631 ( 2.253 0.000 17.908) 18.050 4.748 ( 0.647 0.000 20.237) 20.247 4.750 ( 0.695 0.000 16.192) 16.207 4.987 ( 7.631 0.000 14.720) 16.581 5.058 ( -0.262 0.000 14.018) 14.021 5.084 ( 1.144 0.000 14.296) 14.342 5.135 ( -1.578 0.000 11.150) 11.261 5.221 ( -3.528 0.000 9.969) 10.575 5.227 ( -1.561 0.000 4.908) 5.151 5.256 ( -7.113 0.000 10.190) 12.427 5.314 ( -8.617 0.000 4.749) 9.839 5.369 ( -2.774 0.000 2.369) 3.648 5.409 ( -5.277 0.000 -2.221) 5.725 5.505 ( 4.583 0.000 4.300) 6.284 5.618 ( -5.203 0.000 1.201) 5.340 5.698 ( 2.939 0.000 8.024) 8.545 5.702 ( 6.395 0.000 7.340) 9.735 5.730 ( 1.020 0.000 -7.750) 7.816 5.808 ( 8.434 0.000 3.370) 9.083 5.812 ( 0.113 0.000 -4.245) 4.247 5.846 ( 5.764 0.000 2.074) 6.126 6.055 ( 4.921 0.000 -4.762) 6.848 6.231 ( -7.293 0.000 -0.895) 7.348 6.281 ( 2.581 0.000 5.031) 5.654 6.368 ( 3.487 0.000 1.835) 3.940 6.411 ( -2.398 0.000 2.039) 3.148 6.449 ( -2.687 0.000 1.635) 3.145 6.514 ( -6.064 0.000 -1.570) 6.264 6.522 ( 2.812 0.000 -2.035) 3.471 6.582 ( -0.578 0.000 -3.331) 3.381 6.592 ( 3.153 0.000 -1.082) 3.333 6.680 ( -13.336 0.000 3.644) 13.825 6.685 ( -3.462 0.000 3.246) 4.746 6.914 ( 1.062 0.000 4.148) 4.282 6.982 ( -2.496 0.000 3.431) 4.243 7.013 ( 3.832 0.000 11.635) 12.250 7.066 ( 1.768 0.000 10.806) 10.949 7.111 ( 3.956 0.000 2.638) 4.755 7.150 ( 0.683 0.000 3.826) 3.887 7.277 ( 3.123 0.000 1.412) 3.427 7.321 ( -1.953 0.000 -1.370) 2.386 7.385 ( 4.353 0.000 3.569) 5.629 7.490 ( -0.606 0.000 3.321) 3.376 7.522 ( -2.279 0.000 5.666) 6.107 7.576 ( -2.389 0.000 14.132) 14.333 7.694 ( 0.253 0.000 0.455) 0.521 7.727 ( -1.204 0.000 0.160) 1.215 7.762 ( 1.309 0.000 1.561) 2.037 7.777 ( 0.299 0.000 4.168) 4.178 7.843 ( -0.757 0.000 -4.333) 4.398 7.876 ( -2.190 0.000 -0.618) 2.275 7.892 ( 3.308 0.000 2.082) 3.908 7.932 ( 2.136 0.000 -1.195) 2.448 8.025 ( 3.161 0.000 0.858) 3.276 8.039 ( 0.523 0.000 3.976) 4.011 8.077 ( -4.982 0.000 2.762) 5.696 8.079 ( 4.392 0.000 -1.366) 4.600 8.180 ( -0.056 0.000 5.841) 5.842 8.185 ( -3.244 0.000 3.175) 4.539 8.194 ( 0.237 0.000 4.521) 4.527 8.239 ( -4.214 0.000 0.309) 4.225 8.314 ( 0.814 0.000 4.359) 4.434 8.330 ( -0.335 0.000 8.490) 8.497 8.453 ( 3.968 0.000 1.043) 4.103 8.490 ( 1.723 0.000 -1.103) 2.046 8.683 ( 4.053 0.000 0.708) 4.114 8.689 ( -2.193 0.000 -4.647) 5.138 8.704 ( -2.205 0.000 0.857) 2.365 8.795 ( -1.642 0.000 2.311) 2.835 8.953 ( 1.298 0.000 -1.702) 2.140 8.976 ( -1.767 0.000 -2.785) 3.299 9.095 ( 6.033 0.000 1.251) 6.161 9.225 ( -4.268 0.000 -2.684) 5.042 9.274 ( -0.322 0.000 -1.808) 1.836 9.292 ( -0.796 0.000 -1.993) 2.146 9.360 ( 0.431 0.000 0.191) 0.472 9.386 ( -0.697 0.000 -0.624) 0.935 9.509 ( 2.510 0.000 1.517) 2.933 9.574 ( -2.548 0.000 1.277) 2.850 10.434 ( 0.622 0.000 -8.077) 8.101 10.438 ( 0.200 0.000 -6.568) 6.571 10.455 ( 0.400 0.000 -7.285) 7.296 10.461 ( 2.435 0.000 -10.306) 10.590 10.490 ( -2.352 0.000 -9.363) 9.654 10.538 ( -3.359 0.000 -11.530) 12.010 10.638 ( 2.335 0.000 -13.980) 14.174 10.662 ( 0.156 0.000 -14.931) 14.932 11.060 ( 1.041 0.000 -9.859) 9.914 11.104 ( -2.413 0.000 -14.891) 15.085 12.694 ( -0.385 0.000 3.064) 3.088 12.713 ( -1.886 0.000 4.890) 5.241 12.781 ( 1.605 0.000 4.067) 4.372 12.810 ( -0.816 0.000 -0.501) 0.958 12.969 ( 1.097 0.000 -0.709) 1.307 12.974 ( 0.911 0.000 -1.309) 1.595 13.578 ( 0.846 0.000 17.580) 17.600 13.605 ( -1.258 0.000 13.700) 13.758 14.176 ( 2.353 0.000 11.881) 12.112 14.248 ( -3.203 0.000 8.155) 8.762 14.412 ( 9.255 0.000 0.661) 9.278 14.661 ( -10.612 0.000 -8.486) 13.588 15.001 ( 5.550 0.000 6.398) 8.470 15.153 ( -6.889 0.000 0.627) 6.917 15.343 ( 2.864 0.000 -4.739) 5.537 15.368 ( 1.018 0.000 -5.889) 5.976 17.955 ( 0.052 0.000 -0.256) 0.261 17.955 ( 0.050 0.000 -0.264) 0.268 17.967 ( 0.046 0.000 -0.379) 0.382 17.969 ( -0.155 0.000 -0.524) 0.546 18.904 ( -0.016 0.000 1.014) 1.014 18.904 ( -0.015 0.000 1.018) 1.018 18.935 ( 0.030 0.000 1.094) 1.095 18.935 ( 0.030 0.000 1.095) 1.095 38.096 ( 0.016 0.000 0.265) 0.265 38.096 ( 0.016 0.000 0.265) 0.265 38.100 ( -0.005 0.000 0.178) 0.178 38.100 ( -0.029 0.000 0.158) 0.161 60.908 ( 0.019 0.000 -5.628) 5.628 60.908 ( 0.019 0.000 -5.628) 5.628 60.958 ( 0.081 0.000 -5.675) 5.676 60.960 ( -0.098 0.000 -5.561) 5.562 ======================= Grid point 58 (21/24) ======================= q-point: ( 0.33 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.518 ( 0.197 0.197 -1.801) 1.823 2.539 ( -1.319 -1.319 -2.560) 3.168 2.630 ( 2.186 2.186 5.683) 6.469 2.633 ( 1.859 1.859 5.136) 5.769 2.965 ( 0.093 0.093 -2.241) 2.245 2.967 ( 0.052 0.052 -1.566) 1.568 3.013 ( -1.657 -1.657 -0.721) 2.452 3.033 ( -2.684 -2.684 -1.750) 4.180 3.380 ( 0.854 0.854 14.888) 14.936 3.403 ( -1.027 -1.027 15.843) 15.910 3.582 ( -0.572 -0.572 4.417) 4.491 3.600 ( -1.861 -1.861 5.554) 6.146 3.721 ( 2.703 2.703 3.443) 5.145 3.735 ( 1.735 1.735 4.606) 5.219 3.932 ( 2.321 2.321 -8.780) 9.373 3.994 ( -2.458 -2.458 -9.171) 9.808 4.658 ( 2.737 2.737 18.307) 18.712 4.683 ( 1.144 1.144 22.584) 22.642 4.758 ( 1.440 1.440 16.513) 16.638 4.781 ( 1.730 1.730 6.391) 6.843 4.942 ( -1.785 -1.785 17.973) 18.149 5.008 ( -4.960 -4.960 13.217) 14.963 5.111 ( 1.321 1.321 13.224) 13.355 5.134 ( -0.621 -0.621 11.851) 11.884 5.196 ( 2.070 2.070 4.627) 5.475 5.249 ( 2.605 2.605 11.295) 11.880 5.262 ( 2.840 2.840 7.466) 8.478 5.385 ( 1.273 1.273 -1.588) 2.401 5.447 ( -1.989 -1.989 2.457) 3.735 5.477 ( 0.078 0.078 5.941) 5.942 5.478 ( -2.429 -2.429 6.409) 7.271 5.524 ( 0.158 0.158 2.095) 2.107 5.542 ( -0.710 -0.710 1.212) 1.574 5.696 ( 0.128 0.128 -0.337) 0.383 5.743 ( -3.248 -3.248 5.590) 7.235 5.749 ( 0.335 0.335 3.078) 3.114 5.825 ( -5.053 -5.053 -2.157) 7.465 5.827 ( -2.065 -2.065 -4.048) 4.991 6.061 ( 1.669 1.669 -2.714) 3.597 6.159 ( -5.684 -5.684 -3.703) 8.850 6.225 ( 1.845 1.845 9.746) 10.089 6.314 ( -5.413 -5.413 6.177) 9.837 6.478 ( 3.563 3.563 -0.246) 5.045 6.478 ( 5.944 5.944 1.774) 8.591 6.552 ( 0.787 0.787 -0.063) 1.114 6.571 ( 1.121 1.121 0.594) 1.693 6.577 ( -0.012 -0.012 -5.396) 5.396 6.594 ( 1.369 1.369 -4.890) 5.259 6.619 ( -1.621 -1.621 4.271) 4.848 6.702 ( -5.539 -5.539 2.039) 8.094 6.945 ( 4.973 4.973 4.810) 8.520 6.998 ( 0.991 0.991 13.093) 13.167 7.020 ( 0.145 0.145 10.791) 10.793 7.062 ( -2.569 -2.569 9.844) 10.493 7.203 ( 6.814 6.814 -2.288) 9.905 7.206 ( 3.071 3.071 3.540) 5.603 7.340 ( 4.015 4.015 -3.579) 6.712 7.344 ( -1.292 -1.292 7.380) 7.603 7.381 ( 1.705 1.705 -0.729) 2.520 7.447 ( -4.974 -4.974 -1.434) 7.179 7.528 ( 1.659 1.659 11.892) 12.122 7.568 ( -1.297 -1.297 12.853) 12.983 7.635 ( -0.453 -0.453 -0.871) 1.081 7.706 ( -2.491 -2.491 -1.423) 3.799 7.747 ( 0.227 0.227 0.785) 0.848 7.812 ( -2.471 -2.471 -4.871) 5.995 7.822 ( 2.354 2.354 -0.195) 3.335 7.854 ( -0.223 -0.223 -0.693) 0.762 7.927 ( -0.048 -0.048 0.122) 0.140 7.932 ( 1.228 1.228 3.489) 3.897 7.987 ( -2.482 -2.482 4.036) 5.349 8.006 ( -5.392 -5.392 2.965) 8.182 8.022 ( -0.813 -0.813 4.206) 4.360 8.052 ( -1.518 -1.518 2.268) 3.123 8.142 ( 0.970 0.970 0.797) 1.586 8.179 ( -1.916 -1.916 1.898) 3.308 8.214 ( 2.067 2.067 -1.265) 3.185 8.244 ( -0.180 -0.180 -0.438) 0.506 8.334 ( 1.835 1.835 11.107) 11.406 8.361 ( 0.273 0.273 10.656) 10.663 8.442 ( 0.295 0.295 -0.043) 0.419 8.474 ( -2.080 -2.080 -1.129) 3.151 8.676 ( 0.451 0.451 -0.303) 0.707 8.692 ( 0.046 0.046 -3.837) 3.838 8.797 ( 6.377 6.377 1.502) 9.143 8.867 ( 1.790 1.790 2.372) 3.469 8.953 ( 0.724 0.724 -1.830) 2.097 8.980 ( -0.939 -0.939 -1.675) 2.137 9.120 ( 2.806 2.806 -0.194) 3.973 9.211 ( -1.432 -1.432 -2.275) 3.046 9.219 ( -3.236 -3.236 -1.633) 4.859 9.238 ( -2.286 -2.286 1.390) 3.519 9.393 ( 2.805 2.805 0.223) 3.974 9.449 ( 1.289 1.289 -2.783) 3.327 9.480 ( -0.494 -0.494 1.986) 2.105 9.539 ( -2.665 -2.665 0.556) 3.809 10.436 ( 0.381 0.381 -8.347) 8.365 10.443 ( 0.277 0.277 -6.718) 6.729 10.451 ( -0.181 -0.181 -6.934) 6.939 10.461 ( -1.382 -1.382 -9.201) 9.406 10.488 ( 1.996 1.996 -10.720) 11.085 10.537 ( -1.394 -1.394 -11.328) 11.499 10.642 ( 0.867 0.867 -15.147) 15.196 10.660 ( -0.323 -0.323 -15.506) 15.512 11.058 ( 0.178 0.178 -10.251) 10.255 11.080 ( -1.547 -1.547 -12.825) 13.010 12.695 ( 0.594 0.594 2.559) 2.694 12.727 ( -0.865 -0.865 -2.427) 2.717 12.742 ( -0.200 -0.200 9.343) 9.347 12.779 ( -2.015 -2.015 2.937) 4.092 13.004 ( 1.538 1.538 -1.659) 2.736 13.005 ( 1.460 1.460 -1.365) 2.475 13.579 ( 0.283 0.283 16.949) 16.954 13.593 ( -0.801 -0.801 14.964) 15.007 14.227 ( 4.063 4.063 10.084) 11.606 14.309 ( 0.736 0.736 8.239) 8.304 14.388 ( 2.263 2.263 -0.253) 3.210 14.556 ( -7.866 -7.866 -4.700) 12.077 15.035 ( 2.819 2.819 4.412) 5.947 15.112 ( -3.182 -3.182 1.467) 4.733 15.363 ( 1.361 1.361 -5.493) 5.821 15.379 ( 0.212 0.212 -6.011) 6.019 17.956 ( 0.057 0.057 -0.272) 0.283 17.956 ( 0.052 0.052 -0.282) 0.291 17.966 ( -0.002 -0.002 -0.392) 0.392 17.968 ( -0.110 -0.110 -0.471) 0.496 18.904 ( -0.016 -0.016 1.013) 1.014 18.904 ( -0.015 -0.015 1.015) 1.015 18.935 ( 0.029 0.029 1.096) 1.096 18.935 ( 0.030 0.030 1.097) 1.097 38.096 ( -0.000 -0.000 0.273) 0.273 38.096 ( -0.016 -0.016 0.264) 0.265 38.100 ( 0.018 0.018 0.171) 0.173 38.101 ( -0.002 -0.002 0.159) 0.159 60.908 ( -0.003 -0.003 -5.606) 5.606 60.908 ( -0.026 -0.026 -5.628) 5.628 60.959 ( 0.069 0.069 -5.663) 5.664 60.960 ( -0.022 -0.022 -5.617) 5.617 ======================= Grid point 63 (22/24) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.541 ( 0.000 0.000 -1.910) 1.910 2.541 ( 0.000 0.000 1.910) 1.910 2.595 ( 0.000 0.000 0.000) 0.000 2.595 ( 0.000 0.000 0.000) 0.000 2.939 ( -0.000 0.000 0.000) 0.000 2.939 ( 0.000 0.000 0.000) 0.000 3.099 ( -0.000 0.000 -0.711) 0.711 3.099 ( 0.000 0.000 0.711) 0.711 3.613 ( -0.000 0.000 -12.794) 12.794 3.613 ( 0.000 0.000 12.794) 12.794 3.620 ( 0.000 0.000 0.000) 0.000 3.620 ( 0.000 0.000 0.000) 0.000 3.730 ( -0.000 0.000 0.000) 0.000 3.730 ( 0.000 0.000 0.000) 0.000 3.806 ( 0.000 0.000 -16.609) 16.609 3.806 ( 0.000 0.000 16.609) 16.609 4.716 ( -0.000 0.000 0.000) 0.000 4.716 ( 0.000 0.000 0.000) 0.000 5.073 ( 0.000 0.000 0.000) 0.000 5.073 ( 0.000 0.000 0.000) 0.000 5.132 ( -0.000 0.000 -4.363) 4.363 5.132 ( -0.000 0.000 4.363) 4.363 5.250 ( 0.000 0.000 -0.000) 0.000 5.250 ( 0.000 0.000 -0.000) 0.000 5.253 ( 0.000 -0.000 -2.284) 2.284 5.253 ( 0.000 0.000 2.284) 2.284 5.546 ( 0.000 0.000 -0.000) 0.000 5.546 ( 0.000 0.000 -0.000) 0.000 5.561 ( 0.000 0.000 0.000) 0.000 5.561 ( -0.000 0.000 0.000) 0.000 5.571 ( 0.000 0.000 -5.236) 5.236 5.571 ( 0.000 0.000 5.236) 5.236 5.594 ( 0.000 0.000 -8.900) 8.900 5.594 ( -0.000 0.000 8.900) 8.900 5.697 ( 0.000 0.000 0.000) 0.000 5.697 ( -0.000 -0.000 0.000) 0.000 5.724 ( 0.000 0.000 -9.772) 9.772 5.724 ( 0.000 0.000 9.772) 9.772 6.099 ( -0.000 -0.000 -18.408) 18.408 6.099 ( 0.000 0.000 18.408) 18.408 6.278 ( 0.000 0.000 0.000) 0.000 6.278 ( 0.000 0.000 0.000) 0.000 6.521 ( 0.000 0.000 -1.879) 1.879 6.521 ( -0.000 -0.000 1.879) 1.879 6.545 ( -0.000 -0.000 0.000) 0.000 6.545 ( 0.000 0.000 0.000) 0.000 6.547 ( 0.000 0.000 -0.000) 0.000 6.547 ( -0.000 0.000 -0.000) 0.000 6.954 ( 0.000 -0.000 -9.364) 9.364 6.954 ( 0.000 0.000 9.364) 9.364 6.987 ( -0.000 0.000 0.000) 0.000 6.987 ( 0.000 0.000 0.000) 0.000 7.085 ( 0.000 0.000 -1.038) 1.038 7.085 ( 0.000 0.000 1.038) 1.038 7.112 ( 0.000 0.000 0.000) 0.000 7.112 ( 0.000 0.000 0.000) 0.000 7.167 ( 0.000 0.000 -10.994) 10.994 7.167 ( 0.000 0.000 10.994) 10.994 7.479 ( 0.000 0.000 -5.432) 5.432 7.479 ( 0.000 0.000 5.432) 5.432 7.662 ( -0.000 -0.000 0.000) 0.000 7.662 ( 0.000 0.000 0.000) 0.000 7.678 ( 0.000 0.000 -5.594) 5.594 7.678 ( -0.000 0.000 5.594) 5.594 7.807 ( 0.000 0.000 -3.085) 3.085 7.807 ( -0.000 0.000 3.085) 3.085 7.838 ( 0.000 0.000 0.000) 0.000 7.838 ( 0.000 0.000 0.000) 0.000 7.920 ( 0.000 0.000 0.000) 0.000 7.920 ( 0.000 -0.000 0.000) 0.000 7.991 ( 0.000 0.000 -7.303) 7.303 7.991 ( 0.000 0.000 7.303) 7.303 8.221 ( 0.000 0.000 0.000) 0.000 8.221 ( -0.000 0.000 0.000) 0.000 8.265 ( -0.000 0.000 -6.452) 6.452 8.265 ( 0.000 0.000 6.452) 6.452 8.299 ( -0.000 -0.000 -0.000) 0.000 8.299 ( 0.000 0.000 -0.000) 0.000 8.304 ( 0.000 0.000 0.000) 0.000 8.304 ( 0.000 0.000 0.000) 0.000 8.387 ( -0.000 -0.000 -0.694) 0.694 8.387 ( 0.000 0.000 0.694) 0.694 8.617 ( -0.000 -0.000 -2.525) 2.525 8.617 ( 0.000 0.000 2.525) 2.525 8.875 ( 0.000 0.000 0.000) 0.000 8.875 ( -0.000 -0.000 0.000) 0.000 8.923 ( 0.000 0.000 -0.000) 0.000 8.923 ( -0.000 0.000 -0.000) 0.000 9.080 ( -0.000 -0.000 -10.772) 10.772 9.080 ( 0.000 0.000 10.772) 10.772 9.296 ( 0.000 0.000 0.000) 0.000 9.296 ( -0.000 0.000 0.000) 0.000 9.361 ( 0.000 -0.000 0.000) 0.000 9.361 ( 0.000 0.000 0.000) 0.000 9.573 ( 0.000 0.000 -4.105) 4.105 9.573 ( 0.000 0.000 4.105) 4.105 10.338 ( -0.000 0.000 0.000) 0.000 10.338 ( 0.000 0.000 0.000) 0.000 10.410 ( 0.000 0.000 -2.521) 2.521 10.410 ( 0.000 0.000 2.521) 2.521 10.431 ( -0.000 0.000 -6.332) 6.332 10.431 ( 0.000 0.000 6.332) 6.332 10.472 ( 0.000 0.000 -0.000) 0.000 10.472 ( 0.000 0.000 -0.000) 0.000 10.971 ( 0.000 0.000 -0.594) 0.594 10.971 ( 0.000 -0.000 0.594) 0.594 12.726 ( 0.000 0.000 -2.290) 2.290 12.726 ( 0.000 0.000 2.290) 2.290 12.842 ( -0.000 0.000 0.000) 0.000 12.842 ( 0.000 0.000 0.000) 0.000 12.944 ( -0.000 0.000 0.000) 0.000 12.944 ( 0.000 0.000 0.000) 0.000 13.754 ( 0.000 0.000 -0.274) 0.274 13.754 ( -0.000 0.000 0.274) 0.274 14.342 ( 0.000 0.000 0.000) 0.000 14.342 ( 0.000 0.000 0.000) 0.000 14.466 ( -0.000 0.000 -17.981) 17.981 14.466 ( 0.000 0.000 17.981) 17.981 15.141 ( 0.000 0.000 -9.923) 9.923 15.141 ( 0.000 0.000 9.923) 9.923 15.276 ( -0.000 0.000 0.000) 0.000 15.276 ( 0.000 0.000 0.000) 0.000 17.952 ( 0.000 0.000 0.000) 0.000 17.952 ( -0.000 0.000 0.000) 0.000 17.964 ( 0.000 0.000 -0.122) 0.122 17.964 ( -0.000 0.000 0.122) 0.122 18.915 ( -0.000 -0.000 -0.001) 0.001 18.915 ( 0.000 0.000 0.001) 0.001 18.945 ( -0.000 0.000 0.000) 0.000 18.945 ( -0.000 0.000 0.000) 0.000 38.099 ( 0.000 0.000 0.000) 0.000 38.099 ( 0.000 0.000 0.000) 0.000 38.102 ( 0.000 0.000 -0.013) 0.013 38.102 ( -0.000 0.000 0.013) 0.013 60.851 ( -0.000 0.000 0.000) 0.000 60.851 ( -0.000 0.000 0.000) 0.000 60.902 ( -0.000 0.000 -0.229) 0.229 60.902 ( 0.000 0.000 0.229) 0.229 ======================= Grid point 65 (23/24) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.528 ( -0.393 0.000 -1.033) 1.105 2.528 ( -0.393 0.000 1.033) 1.105 2.630 ( 1.605 0.000 -0.018) 1.605 2.630 ( 1.605 0.000 0.018) 1.605 2.951 ( 1.279 0.000 -0.043) 1.280 2.951 ( 1.279 0.000 0.043) 1.280 3.050 ( -3.247 0.000 -0.439) 3.277 3.050 ( -3.247 0.000 0.439) 3.277 3.622 ( 1.067 0.000 -4.670) 4.790 3.622 ( 1.067 0.000 4.670) 4.790 3.669 ( 2.440 0.000 -4.752) 5.342 3.669 ( 2.440 0.000 4.752) 5.342 3.712 ( -1.124 0.000 -1.420) 1.811 3.712 ( -1.124 0.000 1.420) 1.811 3.785 ( -1.444 0.000 -9.804) 9.909 3.785 ( -1.444 0.000 9.804) 9.909 4.796 ( 5.537 0.000 -0.086) 5.538 4.796 ( 5.537 0.000 0.086) 5.538 5.011 ( -4.723 0.000 -0.185) 4.727 5.011 ( -4.723 0.000 0.185) 4.727 5.177 ( 3.006 0.000 -1.537) 3.376 5.177 ( 3.006 0.000 1.537) 3.376 5.232 ( -0.018 0.000 -0.653) 0.654 5.232 ( -0.018 0.000 0.653) 0.654 5.281 ( 0.369 0.000 -2.010) 2.044 5.281 ( 0.369 0.000 2.010) 2.044 5.384 ( -5.885 0.000 -0.667) 5.922 5.384 ( -5.885 0.000 0.667) 5.922 5.388 ( -5.147 0.000 -0.909) 5.226 5.388 ( -5.147 0.000 0.909) 5.226 5.614 ( -0.753 0.000 -5.620) 5.670 5.614 ( -0.753 0.000 5.620) 5.670 5.618 ( -0.083 0.000 -0.258) 0.271 5.618 ( -0.083 0.000 0.258) 0.271 5.845 ( 6.612 0.000 -3.904) 7.679 5.845 ( 6.612 0.000 3.904) 7.679 5.868 ( 8.165 0.000 -1.020) 8.229 5.868 ( 8.165 0.000 1.020) 8.229 6.048 ( -4.115 0.000 -11.815) 12.511 6.048 ( -4.115 0.000 11.815) 12.511 6.379 ( 5.280 0.000 -2.360) 5.783 6.379 ( 5.280 0.000 2.360) 5.783 6.450 ( -5.168 0.000 -0.641) 5.208 6.450 ( -5.168 0.000 0.641) 5.208 6.474 ( 0.402 0.000 -0.159) 0.432 6.474 ( 0.402 0.000 0.159) 0.432 6.578 ( -1.406 0.000 -0.758) 1.597 6.578 ( -1.406 0.000 0.758) 1.597 6.740 ( -6.940 0.000 -0.026) 6.940 6.740 ( -6.940 0.000 0.026) 6.940 6.940 ( -3.446 0.000 -0.807) 3.540 6.940 ( -3.446 0.000 0.807) 3.540 7.138 ( 2.839 0.000 -2.245) 3.619 7.138 ( 2.839 0.000 2.245) 3.619 7.220 ( 0.688 0.000 -1.039) 1.246 7.220 ( 0.688 0.000 1.039) 1.246 7.259 ( 6.107 0.000 -0.414) 6.121 7.259 ( 6.107 0.000 0.414) 6.121 7.461 ( -1.274 0.000 -2.403) 2.720 7.461 ( -1.274 0.000 2.403) 2.720 7.669 ( 0.935 0.000 -1.877) 2.097 7.669 ( 0.935 0.000 1.877) 2.097 7.730 ( 2.151 0.000 -0.814) 2.300 7.730 ( 2.151 0.000 0.814) 2.300 7.771 ( -0.857 0.000 -1.547) 1.768 7.771 ( -0.857 0.000 1.547) 1.768 7.864 ( 1.208 0.000 -2.587) 2.855 7.864 ( 1.208 0.000 2.587) 2.855 7.912 ( -1.538 0.000 -0.158) 1.546 7.912 ( -1.538 0.000 0.158) 1.546 8.012 ( 2.823 0.000 -0.937) 2.974 8.012 ( 2.823 0.000 0.937) 2.974 8.103 ( -4.389 0.000 -0.001) 4.389 8.103 ( -4.389 0.000 0.001) 4.389 8.210 ( -3.186 0.000 -1.319) 3.448 8.210 ( -3.186 0.000 1.319) 3.448 8.250 ( -1.390 0.000 -0.622) 1.523 8.250 ( -1.390 0.000 0.622) 1.523 8.383 ( 1.301 0.000 -1.414) 1.922 8.383 ( 1.301 0.000 1.414) 1.922 8.462 ( 1.990 0.000 -0.368) 2.024 8.462 ( 1.990 0.000 0.368) 2.024 8.663 ( 5.153 0.000 -1.487) 5.363 8.663 ( 5.153 0.000 1.487) 5.363 8.815 ( -6.535 0.000 -4.253) 7.798 8.815 ( -6.535 0.000 4.253) 7.798 8.892 ( 0.861 0.000 -0.732) 1.130 8.892 ( 0.861 0.000 0.732) 1.130 9.156 ( 3.506 0.000 -3.155) 4.717 9.156 ( 3.506 0.000 3.155) 4.717 9.275 ( -1.549 0.000 -0.145) 1.555 9.275 ( -1.549 0.000 0.145) 1.555 9.388 ( 1.721 0.000 -0.654) 1.841 9.388 ( 1.721 0.000 0.654) 1.841 9.546 ( -1.706 0.000 -2.544) 3.063 9.546 ( -1.706 0.000 2.544) 3.063 10.352 ( 1.202 0.000 -0.264) 1.231 10.352 ( 1.202 0.000 0.264) 1.231 10.392 ( -1.543 0.000 -0.009) 1.543 10.392 ( -1.543 0.000 0.009) 1.543 10.431 ( 0.102 0.000 -2.917) 2.919 10.431 ( 0.102 0.000 2.917) 2.919 10.468 ( -0.180 0.000 -0.551) 0.580 10.468 ( -0.180 0.000 0.551) 0.580 10.966 ( -0.247 0.000 -0.273) 0.368 10.966 ( -0.247 0.000 0.273) 0.368 12.705 ( -0.974 0.000 -0.914) 1.336 12.705 ( -0.974 0.000 0.914) 1.336 12.851 ( 0.327 0.000 -0.069) 0.334 12.851 ( 0.327 0.000 0.069) 0.334 12.960 ( 0.816 0.000 -0.024) 0.816 12.960 ( 0.816 0.000 0.024) 0.816 13.757 ( 0.169 0.000 -0.157) 0.231 13.757 ( 0.169 0.000 0.157) 0.231 14.366 ( 1.749 0.000 -2.803) 3.303 14.366 ( 1.749 0.000 2.803) 3.303 14.439 ( -1.923 0.000 -11.865) 12.020 14.439 ( -1.923 0.000 11.865) 12.020 15.125 ( -0.734 0.000 -4.638) 4.696 15.125 ( -0.734 0.000 4.638) 4.696 15.291 ( 0.692 0.000 -0.320) 0.762 15.291 ( 0.692 0.000 0.320) 0.762 17.953 ( 0.050 0.000 -0.005) 0.050 17.953 ( 0.050 0.000 0.005) 0.050 17.963 ( -0.051 0.000 -0.066) 0.083 17.963 ( -0.051 0.000 0.066) 0.083 18.914 ( -0.016 0.000 -0.001) 0.016 18.914 ( -0.016 0.000 0.001) 0.016 18.946 ( 0.030 0.000 -0.000) 0.030 18.946 ( 0.030 0.000 0.000) 0.030 38.099 ( 0.011 0.000 -0.000) 0.011 38.099 ( 0.011 0.000 0.000) 0.011 38.102 ( -0.011 0.000 -0.005) 0.012 38.102 ( -0.011 0.000 0.005) 0.012 60.851 ( 0.010 0.000 -0.000) 0.010 60.851 ( 0.010 0.000 0.000) 0.010 60.902 ( -0.005 0.000 -0.114) 0.114 60.902 ( -0.005 0.000 0.114) 0.114 ======================= Grid point 71 (24/24) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.502 ( -0.847 -0.847 0.000) 1.197 2.504 ( -0.988 -0.988 -0.000) 1.398 2.689 ( 2.818 2.818 0.000) 3.986 2.690 ( 2.902 2.902 0.000) 4.104 2.940 ( -0.000 -0.000 0.000) 0.000 2.949 ( -0.145 -0.145 0.000) 0.206 3.001 ( -2.240 -2.240 0.000) 3.168 3.019 ( -2.686 -2.686 0.000) 3.798 3.616 ( 0.884 0.884 0.000) 1.250 3.639 ( -0.395 -0.395 0.000) 0.559 3.670 ( 0.617 0.617 0.000) 0.873 3.684 ( -0.164 -0.164 0.000) 0.232 3.718 ( 0.730 0.730 -0.000) 1.033 3.725 ( 0.323 0.323 -0.000) 0.457 3.774 ( 1.286 1.286 -0.000) 1.818 3.804 ( -0.377 -0.377 -0.000) 0.533 4.816 ( 2.081 2.081 0.000) 2.943 4.855 ( 1.220 1.220 0.000) 1.725 4.957 ( 1.136 1.136 -0.000) 1.607 5.042 ( -1.046 -1.046 0.000) 1.480 5.150 ( -0.102 -0.102 0.000) 0.144 5.175 ( -3.338 -3.338 -0.000) 4.721 5.222 ( 0.476 0.476 -0.000) 0.673 5.253 ( -1.007 -1.007 0.000) 1.425 5.253 ( 0.487 0.487 0.000) 0.688 5.282 ( -0.919 -0.919 0.000) 1.300 5.351 ( 3.950 3.950 0.000) 5.587 5.389 ( 4.450 4.450 0.000) 6.293 5.421 ( -4.161 -4.161 -0.000) 5.884 5.466 ( -1.479 -1.479 0.000) 2.092 5.552 ( 0.342 0.342 0.000) 0.484 5.565 ( -0.161 -0.161 0.000) 0.227 5.630 ( -0.464 -0.464 0.000) 0.656 5.667 ( 0.694 0.694 0.000) 0.981 5.749 ( 2.959 2.959 0.000) 4.185 5.793 ( 0.705 0.705 -0.000) 0.997 5.843 ( -5.663 -5.663 0.000) 8.009 5.865 ( -8.800 -8.800 0.000) 12.445 6.016 ( -0.229 -0.229 0.000) 0.324 6.036 ( -1.305 -1.305 -0.000) 1.845 6.360 ( 0.620 0.620 0.000) 0.877 6.387 ( -2.080 -2.080 0.000) 2.941 6.440 ( 4.259 4.259 0.000) 6.023 6.509 ( 1.384 1.384 0.000) 1.957 6.510 ( 0.019 0.019 -0.000) 0.027 6.538 ( -0.587 -0.587 0.000) 0.831 6.558 ( 3.872 3.872 0.000) 5.476 6.572 ( 3.128 3.128 0.000) 4.423 6.675 ( -2.710 -2.710 0.000) 3.832 6.715 ( -4.723 -4.723 0.000) 6.679 6.972 ( 6.730 6.730 0.000) 9.517 7.120 ( 0.408 0.408 0.000) 0.577 7.128 ( 0.446 0.446 -0.000) 0.631 7.178 ( 2.923 2.923 -0.000) 4.134 7.203 ( -1.035 -1.035 0.000) 1.464 7.204 ( 1.865 1.865 0.000) 2.637 7.307 ( 4.262 4.262 -0.000) 6.028 7.351 ( 2.945 2.945 -0.000) 4.164 7.420 ( -1.761 -1.761 0.000) 2.490 7.443 ( -2.922 -2.922 0.000) 4.132 7.617 ( -1.100 -1.100 -0.000) 1.555 7.684 ( -4.579 -4.579 0.000) 6.475 7.689 ( 1.133 1.133 0.000) 1.602 7.733 ( -1.195 -1.195 0.000) 1.689 7.745 ( -1.666 -1.666 -0.000) 2.356 7.759 ( -1.611 -1.611 0.000) 2.278 7.791 ( 2.501 2.501 -0.000) 3.537 7.816 ( -0.220 -0.220 0.000) 0.312 7.949 ( -1.097 -1.097 -0.000) 1.552 7.976 ( -0.274 -0.274 0.000) 0.388 8.003 ( 0.222 0.222 0.000) 0.314 8.029 ( -3.320 -3.320 -0.000) 4.695 8.049 ( 0.352 0.352 0.000) 0.497 8.067 ( -1.910 -1.910 0.000) 2.702 8.157 ( -1.615 -1.615 0.000) 2.284 8.181 ( 1.804 1.804 0.000) 2.551 8.198 ( -2.298 -2.298 0.000) 3.250 8.235 ( -1.247 -1.247 0.000) 1.764 8.434 ( -0.295 -0.295 0.000) 0.417 8.441 ( 2.170 2.170 -0.000) 3.069 8.448 ( -1.366 -1.366 0.000) 1.932 8.449 ( 1.415 1.415 0.000) 2.001 8.686 ( 2.396 2.396 0.000) 3.388 8.730 ( -1.587 -1.587 0.000) 2.245 8.807 ( 7.989 7.989 0.000) 11.298 8.900 ( 0.630 0.630 0.000) 0.891 8.903 ( 0.498 0.498 0.000) 0.704 8.927 ( -0.015 -0.015 -0.000) 0.021 9.116 ( 1.780 1.780 0.000) 2.517 9.203 ( 1.054 1.054 0.000) 1.491 9.212 ( -3.285 -3.285 0.000) 4.646 9.256 ( -2.160 -2.160 0.000) 3.055 9.406 ( 2.249 2.249 0.000) 3.181 9.438 ( 1.941 1.941 0.000) 2.745 9.500 ( -2.120 -2.120 0.000) 2.998 9.526 ( -2.123 -2.123 -0.000) 3.003 10.350 ( 0.370 0.370 0.000) 0.523 10.369 ( -1.109 -1.109 -0.000) 1.569 10.374 ( 1.317 1.317 0.000) 1.862 10.407 ( -0.130 -0.130 0.000) 0.184 10.412 ( -0.608 -0.608 0.000) 0.859 10.426 ( -0.561 -0.561 -0.000) 0.794 10.465 ( -0.095 -0.095 0.000) 0.134 10.465 ( -0.120 -0.120 0.000) 0.170 10.961 ( -0.220 -0.220 0.000) 0.312 10.962 ( -0.286 -0.286 -0.000) 0.404 12.688 ( -0.561 -0.561 0.000) 0.793 12.693 ( -0.843 -0.843 -0.000) 1.193 12.838 ( -0.111 -0.111 0.000) 0.157 12.845 ( -0.618 -0.618 0.000) 0.874 12.985 ( 1.349 1.349 0.000) 1.907 12.987 ( 1.154 1.154 0.000) 1.632 13.760 ( 0.166 0.166 0.000) 0.235 13.760 ( 0.160 0.160 0.000) 0.227 14.367 ( 0.930 0.930 0.000) 1.315 14.400 ( 1.545 1.545 0.000) 2.185 14.403 ( -1.600 -1.600 0.000) 2.262 14.437 ( -1.040 -1.040 -0.000) 1.471 15.108 ( -0.693 -0.693 0.000) 0.981 15.111 ( -0.844 -0.844 0.000) 1.194 15.303 ( 0.646 0.646 0.000) 0.913 15.304 ( 0.577 0.577 0.000) 0.816 17.953 ( 0.044 0.044 0.000) 0.062 17.953 ( 0.045 0.045 0.000) 0.064 17.963 ( -0.045 -0.045 -0.035) 0.073 17.963 ( -0.045 -0.045 0.035) 0.073 18.914 ( -0.016 -0.016 -0.000) 0.023 18.914 ( -0.016 -0.016 0.000) 0.023 18.946 ( 0.030 0.030 0.000) 0.042 18.946 ( 0.030 0.030 0.000) 0.043 38.099 ( -0.001 -0.001 0.000) 0.001 38.099 ( -0.012 -0.012 0.000) 0.017 38.102 ( 0.012 0.012 0.000) 0.016 38.102 ( 0.000 0.000 0.000) 0.000 60.851 ( -0.003 -0.003 0.000) 0.005 60.851 ( -0.016 -0.016 0.000) 0.023 60.902 ( 0.021 0.021 -0.000) 0.030 60.902 ( 0.008 0.008 0.000) 0.011 =================== 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 3/17388 10.0 475.092 475.092 1952.849 0.000 0.000 0.000 3/17388 20.0 57.581 57.581 220.663 -0.000 -0.000 0.000 3/17388 30.0 18.020 18.020 86.183 -0.000 -0.000 0.000 3/17388 40.0 9.278 9.278 47.651 -0.000 -0.000 0.000 3/17388 50.0 5.998 5.998 31.788 -0.000 -0.000 0.000 3/17388 60.0 4.387 4.387 23.804 -0.000 -0.000 0.000 3/17388 70.0 3.458 3.458 19.146 -0.000 -0.000 0.000 3/17388 80.0 2.860 2.860 16.114 -0.000 -0.000 0.000 3/17388 90.0 2.445 2.445 13.976 -0.000 -0.000 0.000 3/17388 100.0 2.140 2.140 12.381 -0.000 -0.000 0.000 3/17388 110.0 1.907 1.907 11.139 -0.000 -0.000 0.000 3/17388 120.0 1.723 1.723 10.144 -0.000 -0.000 0.000 3/17388 130.0 1.576 1.576 9.329 -0.000 -0.000 0.000 3/17388 140.0 1.456 1.456 8.654 -0.000 -0.000 0.000 3/17388 150.0 1.360 1.360 8.091 -0.000 -0.000 0.000 3/17388 160.0 1.284 1.284 7.625 -0.000 -0.000 0.000 3/17388 170.0 1.227 1.227 7.242 -0.000 -0.000 0.000 3/17388 180.0 1.187 1.187 6.934 -0.000 -0.000 0.000 3/17388 190.0 1.165 1.165 6.694 -0.000 -0.000 0.000 3/17388 200.0 1.158 1.158 6.517 -0.000 -0.000 0.000 3/17388 210.0 1.167 1.167 6.397 -0.000 -0.000 0.000 3/17388 220.0 1.190 1.190 6.329 -0.000 -0.000 0.000 3/17388 230.0 1.227 1.227 6.308 -0.000 -0.000 0.000 3/17388 240.0 1.275 1.275 6.329 -0.000 -0.000 0.000 3/17388 250.0 1.335 1.335 6.387 -0.000 -0.000 0.000 3/17388 260.0 1.404 1.404 6.475 -0.000 -0.000 0.000 3/17388 270.0 1.481 1.481 6.591 -0.000 -0.000 0.000 3/17388 280.0 1.565 1.565 6.728 -0.000 -0.000 0.000 3/17388 290.0 1.653 1.653 6.883 -0.000 -0.000 0.000 3/17388 300.0 1.746 1.746 7.051 -0.000 -0.000 0.000 3/17388 310.0 1.842 1.842 7.229 -0.000 -0.000 0.000 3/17388 320.0 1.939 1.939 7.414 -0.000 -0.000 0.000 3/17388 330.0 2.037 2.037 7.603 -0.000 -0.000 0.000 3/17388 340.0 2.134 2.134 7.793 -0.000 -0.000 0.000 3/17388 350.0 2.231 2.231 7.983 -0.000 -0.000 0.000 3/17388 360.0 2.326 2.326 8.169 -0.000 -0.000 0.000 3/17388 370.0 2.419 2.419 8.352 -0.000 -0.000 0.000 3/17388 380.0 2.509 2.509 8.529 -0.000 -0.000 0.000 3/17388 390.0 2.596 2.596 8.700 -0.000 -0.000 0.000 3/17388 400.0 2.680 2.680 8.864 -0.000 -0.000 0.000 3/17388 410.0 2.760 2.760 9.020 -0.000 -0.000 0.000 3/17388 420.0 2.837 2.837 9.168 -0.000 -0.000 0.000 3/17388 430.0 2.909 2.909 9.307 -0.000 -0.000 0.000 3/17388 440.0 2.978 2.978 9.438 -0.000 -0.000 0.000 3/17388 450.0 3.043 3.043 9.560 -0.000 -0.000 0.000 3/17388 460.0 3.104 3.104 9.673 -0.000 -0.000 0.000 3/17388 470.0 3.162 3.162 9.777 -0.000 -0.000 0.000 3/17388 480.0 3.215 3.215 9.873 -0.000 -0.000 0.000 3/17388 490.0 3.265 3.265 9.961 -0.000 -0.000 0.000 3/17388 500.0 3.311 3.311 10.041 -0.000 -0.000 0.000 3/17388 510.0 3.353 3.353 10.112 -0.000 -0.000 0.000 3/17388 520.0 3.393 3.393 10.177 -0.000 -0.000 0.000 3/17388 530.0 3.429 3.429 10.234 -0.000 -0.000 0.000 3/17388 540.0 3.462 3.462 10.284 -0.000 -0.000 0.000 3/17388 550.0 3.491 3.491 10.327 -0.000 -0.000 0.000 3/17388 560.0 3.518 3.518 10.364 -0.000 -0.000 0.000 3/17388 570.0 3.542 3.542 10.395 -0.000 -0.000 0.000 3/17388 580.0 3.564 3.564 10.421 -0.000 -0.000 0.000 3/17388 590.0 3.583 3.583 10.441 -0.000 -0.000 0.000 3/17388 600.0 3.600 3.600 10.456 -0.000 -0.000 0.000 3/17388 610.0 3.614 3.614 10.466 -0.000 -0.000 0.000 3/17388 620.0 3.627 3.627 10.471 -0.000 -0.000 0.000 3/17388 630.0 3.637 3.637 10.473 -0.000 -0.000 0.000 3/17388 640.0 3.646 3.646 10.470 -0.000 -0.000 0.000 3/17388 650.0 3.652 3.652 10.463 -0.000 -0.000 0.000 3/17388 660.0 3.657 3.657 10.453 -0.000 -0.000 0.000 3/17388 670.0 3.661 3.661 10.440 -0.000 -0.000 0.000 3/17388 680.0 3.663 3.663 10.424 -0.000 -0.000 0.000 3/17388 690.0 3.663 3.663 10.404 -0.000 -0.000 0.000 3/17388 700.0 3.662 3.662 10.382 -0.000 -0.000 0.000 3/17388 710.0 3.660 3.660 10.358 -0.000 -0.000 0.000 3/17388 720.0 3.657 3.657 10.331 -0.000 -0.000 0.000 3/17388 730.0 3.653 3.653 10.302 -0.000 -0.000 0.000 3/17388 740.0 3.648 3.648 10.271 -0.000 -0.000 0.000 3/17388 750.0 3.641 3.641 10.239 -0.000 -0.000 0.000 3/17388 760.0 3.634 3.634 10.204 -0.000 -0.000 0.000 3/17388 770.0 3.626 3.626 10.168 -0.000 -0.000 0.000 3/17388 780.0 3.618 3.618 10.131 -0.000 -0.000 0.000 3/17388 790.0 3.608 3.608 10.092 -0.000 -0.000 0.000 3/17388 800.0 3.598 3.598 10.052 -0.000 -0.000 0.000 3/17388 810.0 3.588 3.588 10.011 -0.000 -0.000 0.000 3/17388 820.0 3.576 3.576 9.969 -0.000 -0.000 0.000 3/17388 830.0 3.565 3.565 9.926 -0.000 -0.000 0.000 3/17388 840.0 3.552 3.552 9.882 -0.000 -0.000 0.000 3/17388 850.0 3.540 3.540 9.837 -0.000 -0.000 0.000 3/17388 860.0 3.527 3.527 9.792 -0.000 -0.000 0.000 3/17388 870.0 3.513 3.513 9.746 -0.000 -0.000 0.000 3/17388 880.0 3.499 3.499 9.699 -0.000 -0.000 0.000 3/17388 890.0 3.485 3.485 9.652 -0.000 -0.000 0.000 3/17388 900.0 3.471 3.471 9.605 -0.000 -0.000 0.000 3/17388 910.0 3.456 3.456 9.557 -0.000 -0.000 0.000 3/17388 920.0 3.441 3.441 9.509 -0.000 -0.000 0.000 3/17388 930.0 3.426 3.426 9.461 -0.000 -0.000 0.000 3/17388 940.0 3.411 3.411 9.412 -0.000 -0.000 0.000 3/17388 950.0 3.395 3.395 9.364 -0.000 -0.000 0.000 3/17388 960.0 3.379 3.379 9.315 -0.000 -0.000 0.000 3/17388 970.0 3.364 3.364 9.266 -0.000 -0.000 0.000 3/17388 980.0 3.348 3.348 9.217 -0.000 -0.000 0.000 3/17388 990.0 3.332 3.332 9.168 -0.000 -0.000 0.000 3/17388 1000.0 3.316 3.316 9.119 -0.000 -0.000 0.000 3/17388 Thermal conductivity related properties were written into "kappa-m3314.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 20:32:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|