----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 12:22:18]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 2 1] Primitive matrix: [ 1. 0. -0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) Number of symmetry operations in supercell: 8 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 21.580790050879550 0.000000000000000 0.000000000000000 b 0.000000000000000 6.514635370000001 0.000000000000000 c -0.968319872726943 0.000000000000000 6.946669852662040 Atomic positions (fractional): *1 Nd 0.59967170012214 0.04321085436441 0.16308389609197 144.242 *2 Nd 0.90386435546973 0.45509996210146 0.79373384025910 144.242 3 Nd 0.40032829987786 0.95678914563559 0.83691610390803 144.242 *4 Nd 0.75039829242577 0.45732134204106 0.13845685088939 144.242 5 Nd 0.59967170012214 0.45678914563559 0.66308389609197 144.242 6 Nd 0.24960170757423 0.95732134204106 0.36154314911061 144.242 7 Nd 0.75039829242577 0.04267865795894 0.63845685088939 144.242 8 Nd 0.24960170757423 0.54267865795894 0.86154314911061 144.242 9 Nd 0.90386435546973 0.04490003789854 0.29373384025910 144.242 10 Nd 0.09613564453027 0.54490003789854 0.20626615974090 144.242 11 Nd 0.40032829987786 0.54321085436441 0.33691610390803 144.242 12 Nd 0.09613564453027 0.95509996210146 0.70626615974090 144.242 *13 S 0.32647768113673 0.68578815438319 0.59997058875435 32.065 14 S 0.32647768113673 0.81421184561681 0.09997058875435 32.065 *15 S 0.16840115980944 0.68633911296580 0.53562103073607 32.065 16 S 0.83159884019056 0.31366088703420 0.46437896926393 32.065 17 S 0.83159884019056 0.18633911296580 0.96437896926393 32.065 18 S 0.67352231886327 0.18578815438319 0.90002941124565 32.065 19 S 0.16840115980944 0.81366088703420 0.03562103073607 32.065 20 S 0.67352231886327 0.31421184561681 0.40002941124565 32.065 *21 Cl 0.98846156269661 0.27187179556376 0.10268165147878 35.453 22 Cl 0.98846156269661 0.22812820443624 0.60268165147878 35.453 *23 Cl 0.25583857088369 0.13363585556794 0.73100201034640 35.453 24 Cl 0.01153843730339 0.77187179556376 0.39731834852122 35.453 *25 Cl 0.61944489085896 0.64935465479369 0.02259988049161 35.453 *26 Cl 0.51790576781179 0.17933571535656 0.83993899456114 35.453 27 Cl 0.61944489085896 0.85064534520631 0.52259988049161 35.453 28 Cl 0.38055510914104 0.35064534520631 0.97740011950839 35.453 29 Cl 0.25583857088369 0.36636414443206 0.23100201034640 35.453 *30 Cl 0.12729514774924 0.33132866641399 0.88378164639864 35.453 31 Cl 0.87270485225076 0.83132866641399 0.61621835360136 35.453 32 Cl 0.74416142911631 0.63363585556794 0.76899798965360 35.453 33 Cl 0.51790576781179 0.32066428464344 0.33993899456114 35.453 34 Cl 0.48209423218821 0.67933571535656 0.66006100543886 35.453 35 Cl 0.48209423218821 0.82066428464344 0.16006100543886 35.453 36 Cl 0.87270485225076 0.66867133358601 0.11621835360136 35.453 37 Cl 0.01153843730339 0.72812820443624 0.89731834852122 35.453 38 Cl 0.74416142911631 0.86636414443206 0.26899798965360 35.453 39 Cl 0.12729514774924 0.16867133358601 0.38378164639864 35.453 40 Cl 0.38055510914104 0.14935465479369 0.47740011950839 35.453 -------------------------------- unit cell --------------------------------- Lattice vectors: a 21.580790050879550 0.000000000000000 0.000000000000000 b 0.000000000000000 6.514635370000001 0.000000000000000 c -0.968319872726943 0.000000000000000 6.946669852662040 Atomic positions (fractional): *1 Nd 0.59967170012214 0.04321085436441 0.16308389609197 144.242 > 1 *2 Nd 0.90386435546973 0.45509996210146 0.79373384025910 144.242 > 2 3 Nd 0.40032829987786 0.95678914563559 0.83691610390803 144.242 > 3 *4 Nd 0.75039829242577 0.45732134204106 0.13845685088939 144.242 > 4 5 Nd 0.59967170012214 0.45678914563559 0.66308389609197 144.242 > 5 6 Nd 0.24960170757423 0.95732134204106 0.36154314911061 144.242 > 6 7 Nd 0.75039829242577 0.04267865795894 0.63845685088939 144.242 > 7 8 Nd 0.24960170757423 0.54267865795894 0.86154314911061 144.242 > 8 9 Nd 0.90386435546973 0.04490003789854 0.29373384025910 144.242 > 9 10 Nd 0.09613564453027 0.54490003789854 0.20626615974090 144.242 > 10 11 Nd 0.40032829987786 0.54321085436441 0.33691610390803 144.242 > 11 12 Nd 0.09613564453027 0.95509996210146 0.70626615974090 144.242 > 12 *13 S 0.32647768113673 0.68578815438319 0.59997058875435 32.065 > 13 14 S 0.32647768113673 0.81421184561681 0.09997058875435 32.065 > 14 *15 S 0.16840115980944 0.68633911296580 0.53562103073607 32.065 > 15 16 S 0.83159884019056 0.31366088703420 0.46437896926393 32.065 > 16 17 S 0.83159884019056 0.18633911296580 0.96437896926393 32.065 > 17 18 S 0.67352231886327 0.18578815438319 0.90002941124565 32.065 > 18 19 S 0.16840115980944 0.81366088703420 0.03562103073607 32.065 > 19 20 S 0.67352231886327 0.31421184561681 0.40002941124565 32.065 > 20 *21 Cl 0.98846156269661 0.27187179556376 0.10268165147878 35.453 > 21 22 Cl 0.98846156269661 0.22812820443624 0.60268165147878 35.453 > 22 *23 Cl 0.25583857088369 0.13363585556794 0.73100201034640 35.453 > 23 24 Cl 0.01153843730339 0.77187179556376 0.39731834852122 35.453 > 24 *25 Cl 0.61944489085896 0.64935465479369 0.02259988049161 35.453 > 25 *26 Cl 0.51790576781179 0.17933571535656 0.83993899456114 35.453 > 26 27 Cl 0.61944489085896 0.85064534520631 0.52259988049161 35.453 > 27 28 Cl 0.38055510914104 0.35064534520631 0.97740011950839 35.453 > 28 29 Cl 0.25583857088369 0.36636414443206 0.23100201034640 35.453 > 29 *30 Cl 0.12729514774924 0.33132866641399 0.88378164639864 35.453 > 30 31 Cl 0.87270485225076 0.83132866641399 0.61621835360136 35.453 > 31 32 Cl 0.74416142911631 0.63363585556794 0.76899798965360 35.453 > 32 33 Cl 0.51790576781179 0.32066428464344 0.33993899456114 35.453 > 33 34 Cl 0.48209423218821 0.67933571535656 0.66006100543886 35.453 > 34 35 Cl 0.48209423218821 0.82066428464344 0.16006100543886 35.453 > 35 36 Cl 0.87270485225076 0.66867133358601 0.11621835360136 35.453 > 36 37 Cl 0.01153843730339 0.72812820443624 0.89731834852122 35.453 > 37 38 Cl 0.74416142911631 0.86636414443206 0.26899798965360 35.453 > 38 39 Cl 0.12729514774924 0.16867133358601 0.38378164639864 35.453 > 39 40 Cl 0.38055510914104 0.14935465479369 0.47740011950839 35.453 > 40 -------------------------------- super cell -------------------------------- Lattice vectors: a 21.580790050879550 0.000000000000000 0.000000000000000 b 0.000000000000000 13.029270740000001 0.000000000000000 c -0.968319872726943 0.000000000000000 6.946669852662040 Atomic positions (fractional): *1 Nd 0.59967170012214 0.02160542718220 0.16308389609197 144.242 > 1 2 Nd 0.59967170012214 0.52160542718220 0.16308389609197 144.242 > 1 *3 Nd 0.90386435546973 0.22754998105073 0.79373384025910 144.242 > 2 4 Nd 0.90386435546973 0.72754998105073 0.79373384025910 144.242 > 2 5 Nd 0.40032829987786 0.47839457281780 0.83691610390803 144.242 > 3 6 Nd 0.40032829987786 0.97839457281780 0.83691610390803 144.242 > 3 *7 Nd 0.75039829242577 0.22866067102053 0.13845685088939 144.242 > 4 8 Nd 0.75039829242577 0.72866067102053 0.13845685088939 144.242 > 4 9 Nd 0.59967170012214 0.22839457281780 0.66308389609197 144.242 > 5 10 Nd 0.59967170012214 0.72839457281780 0.66308389609197 144.242 > 5 11 Nd 0.24960170757423 0.47866067102053 0.36154314911061 144.242 > 6 12 Nd 0.24960170757423 0.97866067102053 0.36154314911061 144.242 > 6 13 Nd 0.75039829242577 0.02133932897947 0.63845685088939 144.242 > 7 14 Nd 0.75039829242577 0.52133932897947 0.63845685088939 144.242 > 7 15 Nd 0.24960170757423 0.27133932897947 0.86154314911061 144.242 > 8 16 Nd 0.24960170757423 0.77133932897947 0.86154314911061 144.242 > 8 17 Nd 0.90386435546973 0.02245001894927 0.29373384025910 144.242 > 9 18 Nd 0.90386435546973 0.52245001894927 0.29373384025910 144.242 > 9 19 Nd 0.09613564453027 0.27245001894927 0.20626615974090 144.242 > 10 20 Nd 0.09613564453027 0.77245001894927 0.20626615974090 144.242 > 10 21 Nd 0.40032829987786 0.27160542718220 0.33691610390803 144.242 > 11 22 Nd 0.40032829987786 0.77160542718220 0.33691610390803 144.242 > 11 23 Nd 0.09613564453027 0.47754998105073 0.70626615974090 144.242 > 12 24 Nd 0.09613564453027 0.97754998105073 0.70626615974090 144.242 > 12 *25 S 0.32647768113673 0.34289407719160 0.59997058875435 32.065 > 13 26 S 0.32647768113673 0.84289407719160 0.59997058875435 32.065 > 13 27 S 0.32647768113673 0.40710592280840 0.09997058875435 32.065 > 14 28 S 0.32647768113673 0.90710592280840 0.09997058875435 32.065 > 14 *29 S 0.16840115980944 0.34316955648290 0.53562103073607 32.065 > 15 30 S 0.16840115980944 0.84316955648290 0.53562103073607 32.065 > 15 31 S 0.83159884019056 0.15683044351710 0.46437896926393 32.065 > 16 32 S 0.83159884019056 0.65683044351710 0.46437896926393 32.065 > 16 33 S 0.83159884019056 0.09316955648290 0.96437896926393 32.065 > 17 34 S 0.83159884019056 0.59316955648290 0.96437896926393 32.065 > 17 35 S 0.67352231886327 0.09289407719160 0.90002941124565 32.065 > 18 36 S 0.67352231886327 0.59289407719160 0.90002941124565 32.065 > 18 37 S 0.16840115980944 0.40683044351710 0.03562103073607 32.065 > 19 38 S 0.16840115980944 0.90683044351710 0.03562103073607 32.065 > 19 39 S 0.67352231886327 0.15710592280840 0.40002941124565 32.065 > 20 40 S 0.67352231886327 0.65710592280840 0.40002941124565 32.065 > 20 *41 Cl 0.98846156269661 0.13593589778188 0.10268165147878 35.453 > 21 42 Cl 0.98846156269661 0.63593589778188 0.10268165147878 35.453 > 21 43 Cl 0.98846156269661 0.11406410221812 0.60268165147878 35.453 > 22 44 Cl 0.98846156269661 0.61406410221812 0.60268165147878 35.453 > 22 *45 Cl 0.25583857088369 0.06681792778397 0.73100201034640 35.453 > 23 46 Cl 0.25583857088369 0.56681792778397 0.73100201034640 35.453 > 23 47 Cl 0.01153843730339 0.38593589778188 0.39731834852122 35.453 > 24 48 Cl 0.01153843730339 0.88593589778188 0.39731834852122 35.453 > 24 *49 Cl 0.61944489085896 0.32467732739685 0.02259988049161 35.453 > 25 50 Cl 0.61944489085896 0.82467732739685 0.02259988049161 35.453 > 25 *51 Cl 0.51790576781179 0.08966785767828 0.83993899456114 35.453 > 26 52 Cl 0.51790576781179 0.58966785767828 0.83993899456114 35.453 > 26 53 Cl 0.61944489085896 0.42532267260315 0.52259988049161 35.453 > 27 54 Cl 0.61944489085896 0.92532267260315 0.52259988049161 35.453 > 27 55 Cl 0.38055510914104 0.17532267260315 0.97740011950839 35.453 > 28 56 Cl 0.38055510914104 0.67532267260315 0.97740011950839 35.453 > 28 57 Cl 0.25583857088369 0.18318207221603 0.23100201034640 35.453 > 29 58 Cl 0.25583857088369 0.68318207221603 0.23100201034640 35.453 > 29 *59 Cl 0.12729514774924 0.16566433320700 0.88378164639864 35.453 > 30 60 Cl 0.12729514774924 0.66566433320700 0.88378164639864 35.453 > 30 61 Cl 0.87270485225076 0.41566433320700 0.61621835360136 35.453 > 31 62 Cl 0.87270485225076 0.91566433320700 0.61621835360136 35.453 > 31 63 Cl 0.74416142911631 0.31681792778397 0.76899798965360 35.453 > 32 64 Cl 0.74416142911631 0.81681792778397 0.76899798965360 35.453 > 32 65 Cl 0.51790576781179 0.16033214232172 0.33993899456114 35.453 > 33 66 Cl 0.51790576781179 0.66033214232172 0.33993899456114 35.453 > 33 67 Cl 0.48209423218821 0.33966785767828 0.66006100543886 35.453 > 34 68 Cl 0.48209423218821 0.83966785767828 0.66006100543886 35.453 > 34 69 Cl 0.48209423218821 0.41033214232172 0.16006100543886 35.453 > 35 70 Cl 0.48209423218821 0.91033214232172 0.16006100543886 35.453 > 35 71 Cl 0.87270485225076 0.33433566679300 0.11621835360136 35.453 > 36 72 Cl 0.87270485225076 0.83433566679300 0.11621835360136 35.453 > 36 73 Cl 0.01153843730339 0.36406410221812 0.89731834852122 35.453 > 37 74 Cl 0.01153843730339 0.86406410221812 0.89731834852122 35.453 > 37 75 Cl 0.74416142911631 0.43318207221603 0.26899798965360 35.453 > 38 76 Cl 0.74416142911631 0.93318207221603 0.26899798965360 35.453 > 38 77 Cl 0.12729514774924 0.08433566679300 0.38378164639864 35.453 > 39 78 Cl 0.12729514774924 0.58433566679300 0.38378164639864 35.453 > 39 79 Cl 0.38055510914104 0.07467732739685 0.47740011950839 35.453 > 40 80 Cl 0.38055510914104 0.57467732739685 0.47740011950839 35.453 > 40 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.9001253 0.0000000 -0.0163640 0.0000000 4.7096846 0.0000000 -0.0163638 0.0000000 5.2048216 -------------------------- Born effective charges -------------------------- 1 Nd 4.0531640 0.3092761 -0.0605621 0.2935520 3.9067609 -0.1228331 -0.0023842 0.2649896 4.2283259 2 Nd 3.9220177 0.4297884 0.0821980 0.1255951 3.8533559 0.4823100 -0.0044118 0.0110575 4.2646725 3 Nd 4.0531640 0.3092761 -0.0605621 0.2935520 3.9067609 -0.1228331 -0.0023842 0.2649896 4.2283259 4 Nd 3.4332158 0.0089262 -0.1185975 0.0998892 3.6209282 -0.4175266 -0.0951999 -0.0015554 4.1354604 5 Nd 4.0531640 -0.3092761 -0.0605621 -0.2935520 3.9067609 0.1228331 -0.0023842 -0.2649896 4.2283259 6 Nd 3.4332158 -0.0089262 -0.1185975 -0.0998892 3.6209282 0.4175266 -0.0951999 0.0015554 4.1354604 7 Nd 3.4332158 -0.0089262 -0.1185975 -0.0998892 3.6209282 0.4175266 -0.0951999 0.0015554 4.1354604 8 Nd 3.4332158 0.0089262 -0.1185975 0.0998892 3.6209282 -0.4175266 -0.0951999 -0.0015554 4.1354604 9 Nd 3.9220177 -0.4297884 0.0821980 -0.1255951 3.8533559 -0.4823100 -0.0044118 -0.0110575 4.2646725 10 Nd 3.9220177 0.4297884 0.0821980 0.1255951 3.8533559 0.4823100 -0.0044118 0.0110575 4.2646725 11 Nd 4.0531640 -0.3092761 -0.0605621 -0.2935520 3.9067609 0.1228331 -0.0023842 -0.2649896 4.2283259 12 Nd 3.9220177 -0.4297884 0.0821980 -0.1255951 3.8533559 -0.4823100 -0.0044118 -0.0110575 4.2646725 13 S -2.2542684 -0.0188736 0.4478636 0.0725451 -1.7715995 -0.1370274 0.4202348 -0.1002419 -2.7502427 14 S -2.2542684 0.0188736 0.4478636 -0.0725451 -1.7715995 0.1370274 0.4202348 0.1002419 -2.7502427 15 S -2.1115821 0.1042875 -0.1866932 0.0838357 -1.7380644 -0.2214665 -0.1454912 -0.2395367 -2.9110713 16 S -2.1115821 0.1042875 -0.1866932 0.0838357 -1.7380644 -0.2214665 -0.1454912 -0.2395367 -2.9110713 17 S -2.1115821 -0.1042875 -0.1866932 -0.0838357 -1.7380644 0.2214665 -0.1454912 0.2395367 -2.9110713 18 S -2.2542684 0.0188736 0.4478636 -0.0725451 -1.7715995 0.1370274 0.4202348 0.1002419 -2.7502427 19 S -2.1115821 -0.1042875 -0.1866932 -0.0838357 -1.7380644 0.2214665 -0.1454912 0.2395367 -2.9110713 20 S -2.2542684 -0.0188736 0.4478636 0.0725451 -1.7715995 -0.1370274 0.4202348 -0.1002419 -2.7502427 21 Cl -1.9132655 -0.6830872 -0.1671610 -0.5043615 -1.1317188 0.2908979 -0.1311246 0.3856702 -1.2409696 22 Cl -1.9132655 0.6830872 -0.1671610 0.5043615 -1.1317188 -0.2908979 -0.1311246 -0.3856702 -1.2409696 23 Cl -1.0362609 0.1663024 0.0360523 0.1580313 -1.8941294 -0.5610791 0.0079842 -0.6753075 -1.5331774 24 Cl -1.9132655 0.6830872 -0.1671610 0.5043615 -1.1317188 -0.2908979 -0.1311246 -0.3856702 -1.2409696 25 Cl -0.9400773 0.3826156 -0.0269488 0.3385557 -1.8768563 -0.6469752 -0.1280390 -0.6754490 -1.5657185 26 Cl -2.0292500 -0.6593717 -0.1853489 -0.6235456 -1.1127733 0.3865875 -0.1485458 0.4423004 -1.2275471 27 Cl -0.9400773 -0.3826156 -0.0269488 -0.3385557 -1.8768563 0.6469752 -0.1280390 0.6754490 -1.5657185 28 Cl -0.9400773 0.3826156 -0.0269488 0.3385557 -1.8768563 -0.6469752 -0.1280390 -0.6754490 -1.5657185 29 Cl -1.0362609 -0.1663024 0.0360523 -0.1580313 -1.8941294 0.5610791 0.0079842 0.6753075 -1.5331774 30 Cl -1.1236933 -0.2233882 0.1791978 -0.2699269 -1.8559032 -0.7675484 0.2269773 -0.7217241 -1.3997322 31 Cl -1.1236933 0.2233882 0.1791978 0.2699269 -1.8559032 0.7675484 0.2269773 0.7217241 -1.3997322 32 Cl -1.0362609 -0.1663024 0.0360523 -0.1580313 -1.8941294 0.5610791 0.0079842 0.6753075 -1.5331774 33 Cl -2.0292500 0.6593717 -0.1853489 0.6235456 -1.1127733 -0.3865875 -0.1485458 -0.4423004 -1.2275471 34 Cl -2.0292500 0.6593717 -0.1853489 0.6235456 -1.1127733 -0.3865875 -0.1485458 -0.4423004 -1.2275471 35 Cl -2.0292500 -0.6593717 -0.1853489 -0.6235456 -1.1127733 0.3865875 -0.1485458 0.4423004 -1.2275471 36 Cl -1.1236933 -0.2233882 0.1791978 -0.2699269 -1.8559032 -0.7675484 0.2269773 -0.7217241 -1.3997322 37 Cl -1.9132655 -0.6830872 -0.1671610 -0.5043615 -1.1317188 0.2908979 -0.1311246 0.3856702 -1.2409696 38 Cl -1.0362609 0.1663024 0.0360523 0.1580313 -1.8941294 -0.5610791 0.0079842 -0.6753075 -1.5331774 39 Cl -1.1236933 0.2233882 0.1791978 0.2699269 -1.8559032 0.7675484 0.2269773 0.7217241 -1.3997322 40 Cl -0.9400773 -0.3826156 -0.0269488 -0.3385557 -1.8768563 0.6469752 -0.1280390 0.6754490 -1.5657185 ---------------------------------------------------------------------------- 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: 240/240 Permutation basis: 14520/14520 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3690 Number of blocks in projector: 3690 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 800 Use submatrix version of eigh solver. (1) Block: 500 / 800 (2) Block: 250 / 500 (2) 231 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 481 eigenvectors found. (1) Block: 800 / 800 (1) 287 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 13 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 800 Use submatrix version of eigh solver. (1) Block: 500 / 800 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 40 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 800 / 800 (1) 284 eigenvectors found. (1) Complementary block size: 36 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 800 Use submatrix version of eigh solver. (1) Block: 500 / 800 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 40 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 800 / 800 (1) 284 eigenvectors found. (1) Complementary block size: 36 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 430 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 430 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 430 Use standard eigh solver. Tree of FC basis block matrices: - (3690, 3601), data: False |-- (430, 420), data: True |-- (430, 420), data: True |-- (430, 420), data: True |-- (800, 780), data: False |-- (800, 16), data: (800, 36) @ (36, 16) |-- (300, 284), data: True |-- (500, 480), data: False |-- (500, 20), data: (500, 40) @ (40, 20) |-- (250, 230), data: True |-- (250, 230), data: True |-- (800, 780), data: False |-- (800, 16), data: (800, 36) @ (36, 16) |-- (300, 284), data: True |-- (500, 480), data: False |-- (500, 20), data: (500, 40) @ (40, 20) |-- (250, 230), data: True |-- (250, 230), data: True |-- (800, 781), data: False |-- (800, 13), data: (800, 32) @ (32, 13) |-- (300, 287), data: True |-- (500, 481), data: False |-- (500, 17), data: (500, 36) @ (36, 17) |-- (250, 233), data: True |-- (250, 231), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 1200 - Time: 0.718 Solver_block: 200 / 1200 - Time: 0.586 Solver_block: 300 / 1200 - Time: 0.581 Solver_block: 400 / 1200 - Time: 0.587 Solver_block: 500 / 1200 - Time: 0.603 Solver_block: 600 / 1200 - Time: 0.577 Solver_block: 700 / 1200 - Time: 0.600 Solver_block: 800 / 1200 - Time: 0.584 Solver_block: 900 / 1200 - Time: 0.598 Solver_block: 1000 / 1200 - Time: 1.378 Solver_block: 1100 / 1200 - Time: 1.055 Solver_block: 1200 / 1200 - Time: 0.580 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 8.722 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 240/240 Permutation basis: 14520/14520 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3690 Number of blocks in projector: 3690 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 800 Use submatrix version of eigh solver. (1) Block: 500 / 800 (2) Block: 250 / 500 (2) 231 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 481 eigenvectors found. (1) Block: 800 / 800 (1) 287 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 13 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 800 Use submatrix version of eigh solver. (1) Block: 500 / 800 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 40 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 800 / 800 (1) 284 eigenvectors found. (1) Complementary block size: 36 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 800 Use submatrix version of eigh solver. (1) Block: 500 / 800 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 40 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 800 / 800 (1) 284 eigenvectors found. (1) Complementary block size: 36 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 430 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 430 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 430 Use standard eigh solver. Tree of FC basis block matrices: - (3690, 3601), data: False |-- (430, 420), data: True |-- (430, 420), data: True |-- (430, 420), data: True |-- (800, 780), data: False |-- (800, 16), data: (800, 36) @ (36, 16) |-- (300, 284), data: True |-- (500, 480), data: False |-- (500, 20), data: (500, 40) @ (40, 20) |-- (250, 230), data: True |-- (250, 230), data: True |-- (800, 780), data: False |-- (800, 16), data: (800, 36) @ (36, 16) |-- (300, 284), data: True |-- (500, 480), data: False |-- (500, 20), data: (500, 40) @ (40, 20) |-- (250, 230), data: True |-- (250, 230), data: True |-- (800, 781), data: False |-- (800, 13), data: (800, 32) @ (32, 13) |-- (300, 287), data: True |-- (500, 481), data: False |-- (500, 17), data: (500, 36) @ (36, 17) |-- (250, 233), data: True |-- (250, 231), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 12:23:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 12:23:11]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 2 1] Primitive matrix: [ 1. 0. -0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 21.580790050879550 0.000000000000000 0.000000000000000 b 0.000000000000000 6.514635370000001 0.000000000000000 c -0.968319872726943 0.000000000000000 6.946669852662040 Atomic positions (fractional): 1 Nd 0.59967170012214 0.04321085436441 0.16308389609197 144.242 2 Nd 0.90386435546973 0.45509996210146 0.79373384025910 144.242 3 Nd 0.40032829987786 0.95678914563559 0.83691610390803 144.242 4 Nd 0.75039829242577 0.45732134204106 0.13845685088939 144.242 5 Nd 0.59967170012214 0.45678914563559 0.66308389609197 144.242 6 Nd 0.24960170757423 0.95732134204106 0.36154314911061 144.242 7 Nd 0.75039829242577 0.04267865795894 0.63845685088939 144.242 8 Nd 0.24960170757423 0.54267865795894 0.86154314911061 144.242 9 Nd 0.90386435546973 0.04490003789854 0.29373384025910 144.242 10 Nd 0.09613564453027 0.54490003789854 0.20626615974090 144.242 11 Nd 0.40032829987786 0.54321085436441 0.33691610390803 144.242 12 Nd 0.09613564453027 0.95509996210146 0.70626615974090 144.242 13 S 0.32647768113673 0.68578815438319 0.59997058875435 32.065 14 S 0.32647768113673 0.81421184561681 0.09997058875435 32.065 15 S 0.16840115980944 0.68633911296580 0.53562103073607 32.065 16 S 0.83159884019056 0.31366088703420 0.46437896926393 32.065 17 S 0.83159884019056 0.18633911296580 0.96437896926393 32.065 18 S 0.67352231886327 0.18578815438319 0.90002941124565 32.065 19 S 0.16840115980944 0.81366088703420 0.03562103073607 32.065 20 S 0.67352231886327 0.31421184561681 0.40002941124565 32.065 21 Cl 0.98846156269661 0.27187179556376 0.10268165147878 35.453 22 Cl 0.98846156269661 0.22812820443624 0.60268165147878 35.453 23 Cl 0.25583857088369 0.13363585556794 0.73100201034640 35.453 24 Cl 0.01153843730339 0.77187179556376 0.39731834852122 35.453 25 Cl 0.61944489085896 0.64935465479369 0.02259988049161 35.453 26 Cl 0.51790576781179 0.17933571535656 0.83993899456114 35.453 27 Cl 0.61944489085896 0.85064534520631 0.52259988049161 35.453 28 Cl 0.38055510914104 0.35064534520631 0.97740011950839 35.453 29 Cl 0.25583857088369 0.36636414443206 0.23100201034640 35.453 30 Cl 0.12729514774924 0.33132866641399 0.88378164639864 35.453 31 Cl 0.87270485225076 0.83132866641399 0.61621835360136 35.453 32 Cl 0.74416142911631 0.63363585556794 0.76899798965360 35.453 33 Cl 0.51790576781179 0.32066428464344 0.33993899456114 35.453 34 Cl 0.48209423218821 0.67933571535656 0.66006100543886 35.453 35 Cl 0.48209423218821 0.82066428464344 0.16006100543886 35.453 36 Cl 0.87270485225076 0.66867133358601 0.11621835360136 35.453 37 Cl 0.01153843730339 0.72812820443624 0.89731834852122 35.453 38 Cl 0.74416142911631 0.86636414443206 0.26899798965360 35.453 39 Cl 0.12729514774924 0.16867133358601 0.38378164639864 35.453 40 Cl 0.38055510914104 0.14935465479369 0.47740011950839 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 21.580790050879550 0.000000000000000 0.000000000000000 b 0.000000000000000 13.029270740000001 0.000000000000000 c -0.968319872726943 0.000000000000000 6.946669852662040 Atomic positions (fractional): 1 Nd 0.59967170012214 0.02160542718220 0.16308389609197 144.242 > 1 2 Nd 0.59967170012214 0.52160542718220 0.16308389609197 144.242 > 1 3 Nd 0.90386435546973 0.22754998105073 0.79373384025910 144.242 > 3 4 Nd 0.90386435546973 0.72754998105073 0.79373384025910 144.242 > 3 5 Nd 0.40032829987786 0.47839457281780 0.83691610390803 144.242 > 5 6 Nd 0.40032829987786 0.97839457281780 0.83691610390803 144.242 > 5 7 Nd 0.75039829242577 0.22866067102053 0.13845685088939 144.242 > 7 8 Nd 0.75039829242577 0.72866067102053 0.13845685088939 144.242 > 7 9 Nd 0.59967170012214 0.22839457281780 0.66308389609197 144.242 > 9 10 Nd 0.59967170012214 0.72839457281780 0.66308389609197 144.242 > 9 11 Nd 0.24960170757423 0.47866067102053 0.36154314911061 144.242 > 11 12 Nd 0.24960170757423 0.97866067102053 0.36154314911061 144.242 > 11 13 Nd 0.75039829242577 0.02133932897947 0.63845685088939 144.242 > 13 14 Nd 0.75039829242577 0.52133932897947 0.63845685088939 144.242 > 13 15 Nd 0.24960170757423 0.27133932897947 0.86154314911061 144.242 > 15 16 Nd 0.24960170757423 0.77133932897947 0.86154314911061 144.242 > 15 17 Nd 0.90386435546973 0.02245001894927 0.29373384025910 144.242 > 17 18 Nd 0.90386435546973 0.52245001894927 0.29373384025910 144.242 > 17 19 Nd 0.09613564453027 0.27245001894927 0.20626615974090 144.242 > 19 20 Nd 0.09613564453027 0.77245001894927 0.20626615974090 144.242 > 19 21 Nd 0.40032829987786 0.27160542718220 0.33691610390803 144.242 > 21 22 Nd 0.40032829987786 0.77160542718220 0.33691610390803 144.242 > 21 23 Nd 0.09613564453027 0.47754998105073 0.70626615974090 144.242 > 23 24 Nd 0.09613564453027 0.97754998105073 0.70626615974090 144.242 > 23 25 S 0.32647768113673 0.34289407719160 0.59997058875435 32.065 > 25 26 S 0.32647768113673 0.84289407719160 0.59997058875435 32.065 > 25 27 S 0.32647768113673 0.40710592280840 0.09997058875435 32.065 > 27 28 S 0.32647768113673 0.90710592280840 0.09997058875435 32.065 > 27 29 S 0.16840115980944 0.34316955648290 0.53562103073607 32.065 > 29 30 S 0.16840115980944 0.84316955648290 0.53562103073607 32.065 > 29 31 S 0.83159884019056 0.15683044351710 0.46437896926393 32.065 > 31 32 S 0.83159884019056 0.65683044351710 0.46437896926393 32.065 > 31 33 S 0.83159884019056 0.09316955648290 0.96437896926393 32.065 > 33 34 S 0.83159884019056 0.59316955648290 0.96437896926393 32.065 > 33 35 S 0.67352231886327 0.09289407719160 0.90002941124565 32.065 > 35 36 S 0.67352231886327 0.59289407719160 0.90002941124565 32.065 > 35 37 S 0.16840115980944 0.40683044351710 0.03562103073607 32.065 > 37 38 S 0.16840115980944 0.90683044351710 0.03562103073607 32.065 > 37 39 S 0.67352231886327 0.15710592280840 0.40002941124565 32.065 > 39 40 S 0.67352231886327 0.65710592280840 0.40002941124565 32.065 > 39 41 Cl 0.98846156269661 0.13593589778188 0.10268165147878 35.453 > 41 42 Cl 0.98846156269661 0.63593589778188 0.10268165147878 35.453 > 41 43 Cl 0.98846156269661 0.11406410221812 0.60268165147878 35.453 > 43 44 Cl 0.98846156269661 0.61406410221812 0.60268165147878 35.453 > 43 45 Cl 0.25583857088369 0.06681792778397 0.73100201034640 35.453 > 45 46 Cl 0.25583857088369 0.56681792778397 0.73100201034640 35.453 > 45 47 Cl 0.01153843730339 0.38593589778188 0.39731834852122 35.453 > 47 48 Cl 0.01153843730339 0.88593589778188 0.39731834852122 35.453 > 47 49 Cl 0.61944489085896 0.32467732739685 0.02259988049161 35.453 > 49 50 Cl 0.61944489085896 0.82467732739685 0.02259988049161 35.453 > 49 51 Cl 0.51790576781179 0.08966785767828 0.83993899456114 35.453 > 51 52 Cl 0.51790576781179 0.58966785767828 0.83993899456114 35.453 > 51 53 Cl 0.61944489085896 0.42532267260315 0.52259988049161 35.453 > 53 54 Cl 0.61944489085896 0.92532267260315 0.52259988049161 35.453 > 53 55 Cl 0.38055510914104 0.17532267260315 0.97740011950839 35.453 > 55 56 Cl 0.38055510914104 0.67532267260315 0.97740011950839 35.453 > 55 57 Cl 0.25583857088369 0.18318207221603 0.23100201034640 35.453 > 57 58 Cl 0.25583857088369 0.68318207221603 0.23100201034640 35.453 > 57 59 Cl 0.12729514774924 0.16566433320700 0.88378164639864 35.453 > 59 60 Cl 0.12729514774924 0.66566433320700 0.88378164639864 35.453 > 59 61 Cl 0.87270485225076 0.41566433320700 0.61621835360136 35.453 > 61 62 Cl 0.87270485225076 0.91566433320700 0.61621835360136 35.453 > 61 63 Cl 0.74416142911631 0.31681792778397 0.76899798965360 35.453 > 63 64 Cl 0.74416142911631 0.81681792778397 0.76899798965360 35.453 > 63 65 Cl 0.51790576781179 0.16033214232172 0.33993899456114 35.453 > 65 66 Cl 0.51790576781179 0.66033214232172 0.33993899456114 35.453 > 65 67 Cl 0.48209423218821 0.33966785767828 0.66006100543886 35.453 > 67 68 Cl 0.48209423218821 0.83966785767828 0.66006100543886 35.453 > 67 69 Cl 0.48209423218821 0.41033214232172 0.16006100543886 35.453 > 69 70 Cl 0.48209423218821 0.91033214232172 0.16006100543886 35.453 > 69 71 Cl 0.87270485225076 0.33433566679300 0.11621835360136 35.453 > 71 72 Cl 0.87270485225076 0.83433566679300 0.11621835360136 35.453 > 71 73 Cl 0.01153843730339 0.36406410221812 0.89731834852122 35.453 > 73 74 Cl 0.01153843730339 0.86406410221812 0.89731834852122 35.453 > 73 75 Cl 0.74416142911631 0.43318207221603 0.26899798965360 35.453 > 75 76 Cl 0.74416142911631 0.93318207221603 0.26899798965360 35.453 > 75 77 Cl 0.12729514774924 0.08433566679300 0.38378164639864 35.453 > 77 78 Cl 0.12729514774924 0.58433566679300 0.38378164639864 35.453 > 77 79 Cl 0.38055510914104 0.07467732739685 0.47740011950839 35.453 > 79 80 Cl 0.38055510914104 0.57467732739685 0.47740011950839 35.453 > 79 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.9001253 0.0000000 -0.0163640 0.0000000 4.7096846 0.0000000 -0.0163638 0.0000000 5.2048216 -------------------------- Born effective charges -------------------------- 1 Nd 4.0531640 0.3092761 -0.0605621 0.2935520 3.9067609 -0.1228331 -0.0023842 0.2649896 4.2283259 2 Nd 3.9220177 0.4297884 0.0821980 0.1255951 3.8533559 0.4823100 -0.0044118 0.0110575 4.2646725 3 Nd 4.0531640 0.3092761 -0.0605621 0.2935520 3.9067609 -0.1228331 -0.0023842 0.2649896 4.2283259 4 Nd 3.4332158 0.0089262 -0.1185975 0.0998892 3.6209282 -0.4175266 -0.0951999 -0.0015554 4.1354604 5 Nd 4.0531640 -0.3092761 -0.0605621 -0.2935520 3.9067609 0.1228331 -0.0023842 -0.2649896 4.2283259 6 Nd 3.4332158 -0.0089262 -0.1185975 -0.0998892 3.6209282 0.4175266 -0.0951999 0.0015554 4.1354604 7 Nd 3.4332158 -0.0089262 -0.1185975 -0.0998892 3.6209282 0.4175266 -0.0951999 0.0015554 4.1354604 8 Nd 3.4332158 0.0089262 -0.1185975 0.0998892 3.6209282 -0.4175266 -0.0951999 -0.0015554 4.1354604 9 Nd 3.9220177 -0.4297884 0.0821980 -0.1255951 3.8533559 -0.4823100 -0.0044118 -0.0110575 4.2646725 10 Nd 3.9220177 0.4297884 0.0821980 0.1255951 3.8533559 0.4823100 -0.0044118 0.0110575 4.2646725 11 Nd 4.0531640 -0.3092761 -0.0605621 -0.2935520 3.9067609 0.1228331 -0.0023842 -0.2649896 4.2283259 12 Nd 3.9220177 -0.4297884 0.0821980 -0.1255951 3.8533559 -0.4823100 -0.0044118 -0.0110575 4.2646725 13 S -2.2542684 -0.0188736 0.4478636 0.0725451 -1.7715995 -0.1370274 0.4202348 -0.1002419 -2.7502427 14 S -2.2542684 0.0188736 0.4478636 -0.0725451 -1.7715995 0.1370274 0.4202348 0.1002419 -2.7502427 15 S -2.1115821 0.1042875 -0.1866932 0.0838357 -1.7380644 -0.2214665 -0.1454912 -0.2395367 -2.9110713 16 S -2.1115821 0.1042875 -0.1866932 0.0838357 -1.7380644 -0.2214665 -0.1454912 -0.2395367 -2.9110713 17 S -2.1115821 -0.1042875 -0.1866932 -0.0838357 -1.7380644 0.2214665 -0.1454912 0.2395367 -2.9110713 18 S -2.2542684 0.0188736 0.4478636 -0.0725451 -1.7715995 0.1370274 0.4202348 0.1002419 -2.7502427 19 S -2.1115821 -0.1042875 -0.1866932 -0.0838357 -1.7380644 0.2214665 -0.1454912 0.2395367 -2.9110713 20 S -2.2542684 -0.0188736 0.4478636 0.0725451 -1.7715995 -0.1370274 0.4202348 -0.1002419 -2.7502427 21 Cl -1.9132655 -0.6830872 -0.1671610 -0.5043615 -1.1317188 0.2908979 -0.1311246 0.3856702 -1.2409696 22 Cl -1.9132655 0.6830872 -0.1671610 0.5043615 -1.1317188 -0.2908979 -0.1311246 -0.3856702 -1.2409696 23 Cl -1.0362609 0.1663024 0.0360523 0.1580313 -1.8941294 -0.5610791 0.0079842 -0.6753075 -1.5331774 24 Cl -1.9132655 0.6830872 -0.1671610 0.5043615 -1.1317188 -0.2908979 -0.1311246 -0.3856702 -1.2409696 25 Cl -0.9400773 0.3826156 -0.0269488 0.3385557 -1.8768563 -0.6469752 -0.1280390 -0.6754490 -1.5657185 26 Cl -2.0292500 -0.6593717 -0.1853489 -0.6235456 -1.1127733 0.3865875 -0.1485458 0.4423004 -1.2275471 27 Cl -0.9400773 -0.3826156 -0.0269488 -0.3385557 -1.8768563 0.6469752 -0.1280390 0.6754490 -1.5657185 28 Cl -0.9400773 0.3826156 -0.0269488 0.3385557 -1.8768563 -0.6469752 -0.1280390 -0.6754490 -1.5657185 29 Cl -1.0362609 -0.1663024 0.0360523 -0.1580313 -1.8941294 0.5610791 0.0079842 0.6753075 -1.5331774 30 Cl -1.1236933 -0.2233882 0.1791978 -0.2699269 -1.8559032 -0.7675484 0.2269773 -0.7217241 -1.3997322 31 Cl -1.1236933 0.2233882 0.1791978 0.2699269 -1.8559032 0.7675484 0.2269773 0.7217241 -1.3997322 32 Cl -1.0362609 -0.1663024 0.0360523 -0.1580313 -1.8941294 0.5610791 0.0079842 0.6753075 -1.5331774 33 Cl -2.0292500 0.6593717 -0.1853489 0.6235456 -1.1127733 -0.3865875 -0.1485458 -0.4423004 -1.2275471 34 Cl -2.0292500 0.6593717 -0.1853489 0.6235456 -1.1127733 -0.3865875 -0.1485458 -0.4423004 -1.2275471 35 Cl -2.0292500 -0.6593717 -0.1853489 -0.6235456 -1.1127733 0.3865875 -0.1485458 0.4423004 -1.2275471 36 Cl -1.1236933 -0.2233882 0.1791978 -0.2699269 -1.8559032 -0.7675484 0.2269773 -0.7217241 -1.3997322 37 Cl -1.9132655 -0.6830872 -0.1671610 -0.5043615 -1.1317188 0.2908979 -0.1311246 0.3856702 -1.2409696 38 Cl -1.0362609 0.1663024 0.0360523 0.1580313 -1.8941294 -0.5610791 0.0079842 -0.6753075 -1.5331774 39 Cl -1.1236933 0.2233882 0.1791978 0.2699269 -1.8559032 0.7675484 0.2269773 0.7217241 -1.3997322 40 Cl -0.9400773 -0.3826156 -0.0269488 -0.3385557 -1.8768563 0.6469752 -0.1280390 0.6754490 -1.5657185 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0014 0.0000 0.0099] [ 0.0014 0.0000 -0.0099] Computing fc3[ 3, 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] [-0.0014 0.0000 0.0099] [ 0.0014 0.0000 -0.0099] Computing fc3[ 7, 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] [-0.0014 0.0000 0.0099] [ 0.0014 0.0000 -0.0099] 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0014 0.0000 0.0099] [ 0.0014 0.0000 -0.0099] Computing fc3[ 29, 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] [-0.0014 0.0000 0.0099] [ 0.0014 0.0000 -0.0099] Computing fc3[ 41, 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] [-0.0014 0.0000 0.0099] [ 0.0014 0.0000 -0.0099] Computing fc3[ 45, 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] [-0.0014 0.0000 0.0099] [ 0.0014 0.0000 -0.0099] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0014 0.0000 0.0099] [ 0.0014 0.0000 -0.0099] Computing fc3[ 51, 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] [-0.0014 0.0000 0.0099] [ 0.0014 0.0000 -0.0099] Computing fc3[ 59, 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] [-0.0014 0.0000 0.0099] [ 0.0014 0.0000 -0.0099] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yz) -0.00000000 (yz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 12:23:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 12:23:39]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 2 1] Primitive matrix: [ 1. 0. -0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 21.580790050879550 0.000000000000000 0.000000000000000 b 0.000000000000000 6.514635370000001 0.000000000000000 c -0.968319872726943 0.000000000000000 6.946669852662040 Atomic positions (fractional): 1 Nd 0.59967170012214 0.04321085436441 0.16308389609197 144.242 2 Nd 0.90386435546973 0.45509996210146 0.79373384025910 144.242 3 Nd 0.40032829987786 0.95678914563559 0.83691610390803 144.242 4 Nd 0.75039829242577 0.45732134204106 0.13845685088939 144.242 5 Nd 0.59967170012214 0.45678914563559 0.66308389609197 144.242 6 Nd 0.24960170757423 0.95732134204106 0.36154314911061 144.242 7 Nd 0.75039829242577 0.04267865795894 0.63845685088939 144.242 8 Nd 0.24960170757423 0.54267865795894 0.86154314911061 144.242 9 Nd 0.90386435546973 0.04490003789854 0.29373384025910 144.242 10 Nd 0.09613564453027 0.54490003789854 0.20626615974090 144.242 11 Nd 0.40032829987786 0.54321085436441 0.33691610390803 144.242 12 Nd 0.09613564453027 0.95509996210146 0.70626615974090 144.242 13 S 0.32647768113673 0.68578815438319 0.59997058875435 32.065 14 S 0.32647768113673 0.81421184561681 0.09997058875435 32.065 15 S 0.16840115980944 0.68633911296580 0.53562103073607 32.065 16 S 0.83159884019056 0.31366088703420 0.46437896926393 32.065 17 S 0.83159884019056 0.18633911296580 0.96437896926393 32.065 18 S 0.67352231886327 0.18578815438319 0.90002941124565 32.065 19 S 0.16840115980944 0.81366088703420 0.03562103073607 32.065 20 S 0.67352231886327 0.31421184561681 0.40002941124565 32.065 21 Cl 0.98846156269661 0.27187179556376 0.10268165147878 35.453 22 Cl 0.98846156269661 0.22812820443624 0.60268165147878 35.453 23 Cl 0.25583857088369 0.13363585556794 0.73100201034640 35.453 24 Cl 0.01153843730339 0.77187179556376 0.39731834852122 35.453 25 Cl 0.61944489085896 0.64935465479369 0.02259988049161 35.453 26 Cl 0.51790576781179 0.17933571535656 0.83993899456114 35.453 27 Cl 0.61944489085896 0.85064534520631 0.52259988049161 35.453 28 Cl 0.38055510914104 0.35064534520631 0.97740011950839 35.453 29 Cl 0.25583857088369 0.36636414443206 0.23100201034640 35.453 30 Cl 0.12729514774924 0.33132866641399 0.88378164639864 35.453 31 Cl 0.87270485225076 0.83132866641399 0.61621835360136 35.453 32 Cl 0.74416142911631 0.63363585556794 0.76899798965360 35.453 33 Cl 0.51790576781179 0.32066428464344 0.33993899456114 35.453 34 Cl 0.48209423218821 0.67933571535656 0.66006100543886 35.453 35 Cl 0.48209423218821 0.82066428464344 0.16006100543886 35.453 36 Cl 0.87270485225076 0.66867133358601 0.11621835360136 35.453 37 Cl 0.01153843730339 0.72812820443624 0.89731834852122 35.453 38 Cl 0.74416142911631 0.86636414443206 0.26899798965360 35.453 39 Cl 0.12729514774924 0.16867133358601 0.38378164639864 35.453 40 Cl 0.38055510914104 0.14935465479369 0.47740011950839 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 21.580790050879550 0.000000000000000 0.000000000000000 b 0.000000000000000 13.029270740000001 0.000000000000000 c -0.968319872726943 0.000000000000000 6.946669852662040 Atomic positions (fractional): 1 Nd 0.59967170012214 0.02160542718220 0.16308389609197 144.242 > 1 2 Nd 0.59967170012214 0.52160542718220 0.16308389609197 144.242 > 1 3 Nd 0.90386435546973 0.22754998105073 0.79373384025910 144.242 > 3 4 Nd 0.90386435546973 0.72754998105073 0.79373384025910 144.242 > 3 5 Nd 0.40032829987786 0.47839457281780 0.83691610390803 144.242 > 5 6 Nd 0.40032829987786 0.97839457281780 0.83691610390803 144.242 > 5 7 Nd 0.75039829242577 0.22866067102053 0.13845685088939 144.242 > 7 8 Nd 0.75039829242577 0.72866067102053 0.13845685088939 144.242 > 7 9 Nd 0.59967170012214 0.22839457281780 0.66308389609197 144.242 > 9 10 Nd 0.59967170012214 0.72839457281780 0.66308389609197 144.242 > 9 11 Nd 0.24960170757423 0.47866067102053 0.36154314911061 144.242 > 11 12 Nd 0.24960170757423 0.97866067102053 0.36154314911061 144.242 > 11 13 Nd 0.75039829242577 0.02133932897947 0.63845685088939 144.242 > 13 14 Nd 0.75039829242577 0.52133932897947 0.63845685088939 144.242 > 13 15 Nd 0.24960170757423 0.27133932897947 0.86154314911061 144.242 > 15 16 Nd 0.24960170757423 0.77133932897947 0.86154314911061 144.242 > 15 17 Nd 0.90386435546973 0.02245001894927 0.29373384025910 144.242 > 17 18 Nd 0.90386435546973 0.52245001894927 0.29373384025910 144.242 > 17 19 Nd 0.09613564453027 0.27245001894927 0.20626615974090 144.242 > 19 20 Nd 0.09613564453027 0.77245001894927 0.20626615974090 144.242 > 19 21 Nd 0.40032829987786 0.27160542718220 0.33691610390803 144.242 > 21 22 Nd 0.40032829987786 0.77160542718220 0.33691610390803 144.242 > 21 23 Nd 0.09613564453027 0.47754998105073 0.70626615974090 144.242 > 23 24 Nd 0.09613564453027 0.97754998105073 0.70626615974090 144.242 > 23 25 S 0.32647768113673 0.34289407719160 0.59997058875435 32.065 > 25 26 S 0.32647768113673 0.84289407719160 0.59997058875435 32.065 > 25 27 S 0.32647768113673 0.40710592280840 0.09997058875435 32.065 > 27 28 S 0.32647768113673 0.90710592280840 0.09997058875435 32.065 > 27 29 S 0.16840115980944 0.34316955648290 0.53562103073607 32.065 > 29 30 S 0.16840115980944 0.84316955648290 0.53562103073607 32.065 > 29 31 S 0.83159884019056 0.15683044351710 0.46437896926393 32.065 > 31 32 S 0.83159884019056 0.65683044351710 0.46437896926393 32.065 > 31 33 S 0.83159884019056 0.09316955648290 0.96437896926393 32.065 > 33 34 S 0.83159884019056 0.59316955648290 0.96437896926393 32.065 > 33 35 S 0.67352231886327 0.09289407719160 0.90002941124565 32.065 > 35 36 S 0.67352231886327 0.59289407719160 0.90002941124565 32.065 > 35 37 S 0.16840115980944 0.40683044351710 0.03562103073607 32.065 > 37 38 S 0.16840115980944 0.90683044351710 0.03562103073607 32.065 > 37 39 S 0.67352231886327 0.15710592280840 0.40002941124565 32.065 > 39 40 S 0.67352231886327 0.65710592280840 0.40002941124565 32.065 > 39 41 Cl 0.98846156269661 0.13593589778188 0.10268165147878 35.453 > 41 42 Cl 0.98846156269661 0.63593589778188 0.10268165147878 35.453 > 41 43 Cl 0.98846156269661 0.11406410221812 0.60268165147878 35.453 > 43 44 Cl 0.98846156269661 0.61406410221812 0.60268165147878 35.453 > 43 45 Cl 0.25583857088369 0.06681792778397 0.73100201034640 35.453 > 45 46 Cl 0.25583857088369 0.56681792778397 0.73100201034640 35.453 > 45 47 Cl 0.01153843730339 0.38593589778188 0.39731834852122 35.453 > 47 48 Cl 0.01153843730339 0.88593589778188 0.39731834852122 35.453 > 47 49 Cl 0.61944489085896 0.32467732739685 0.02259988049161 35.453 > 49 50 Cl 0.61944489085896 0.82467732739685 0.02259988049161 35.453 > 49 51 Cl 0.51790576781179 0.08966785767828 0.83993899456114 35.453 > 51 52 Cl 0.51790576781179 0.58966785767828 0.83993899456114 35.453 > 51 53 Cl 0.61944489085896 0.42532267260315 0.52259988049161 35.453 > 53 54 Cl 0.61944489085896 0.92532267260315 0.52259988049161 35.453 > 53 55 Cl 0.38055510914104 0.17532267260315 0.97740011950839 35.453 > 55 56 Cl 0.38055510914104 0.67532267260315 0.97740011950839 35.453 > 55 57 Cl 0.25583857088369 0.18318207221603 0.23100201034640 35.453 > 57 58 Cl 0.25583857088369 0.68318207221603 0.23100201034640 35.453 > 57 59 Cl 0.12729514774924 0.16566433320700 0.88378164639864 35.453 > 59 60 Cl 0.12729514774924 0.66566433320700 0.88378164639864 35.453 > 59 61 Cl 0.87270485225076 0.41566433320700 0.61621835360136 35.453 > 61 62 Cl 0.87270485225076 0.91566433320700 0.61621835360136 35.453 > 61 63 Cl 0.74416142911631 0.31681792778397 0.76899798965360 35.453 > 63 64 Cl 0.74416142911631 0.81681792778397 0.76899798965360 35.453 > 63 65 Cl 0.51790576781179 0.16033214232172 0.33993899456114 35.453 > 65 66 Cl 0.51790576781179 0.66033214232172 0.33993899456114 35.453 > 65 67 Cl 0.48209423218821 0.33966785767828 0.66006100543886 35.453 > 67 68 Cl 0.48209423218821 0.83966785767828 0.66006100543886 35.453 > 67 69 Cl 0.48209423218821 0.41033214232172 0.16006100543886 35.453 > 69 70 Cl 0.48209423218821 0.91033214232172 0.16006100543886 35.453 > 69 71 Cl 0.87270485225076 0.33433566679300 0.11621835360136 35.453 > 71 72 Cl 0.87270485225076 0.83433566679300 0.11621835360136 35.453 > 71 73 Cl 0.01153843730339 0.36406410221812 0.89731834852122 35.453 > 73 74 Cl 0.01153843730339 0.86406410221812 0.89731834852122 35.453 > 73 75 Cl 0.74416142911631 0.43318207221603 0.26899798965360 35.453 > 75 76 Cl 0.74416142911631 0.93318207221603 0.26899798965360 35.453 > 75 77 Cl 0.12729514774924 0.08433566679300 0.38378164639864 35.453 > 77 78 Cl 0.12729514774924 0.58433566679300 0.38378164639864 35.453 > 77 79 Cl 0.38055510914104 0.07467732739685 0.47740011950839 35.453 > 79 80 Cl 0.38055510914104 0.57467732739685 0.47740011950839 35.453 > 79 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.9001253 0.0000000 -0.0163640 0.0000000 4.7096846 0.0000000 -0.0163638 0.0000000 5.2048216 -------------------------- Born effective charges -------------------------- 1 Nd 4.0531640 0.3092761 -0.0605621 0.2935520 3.9067609 -0.1228331 -0.0023842 0.2649896 4.2283259 2 Nd 3.9220177 0.4297884 0.0821980 0.1255951 3.8533559 0.4823100 -0.0044118 0.0110575 4.2646725 3 Nd 4.0531640 0.3092761 -0.0605621 0.2935520 3.9067609 -0.1228331 -0.0023842 0.2649896 4.2283259 4 Nd 3.4332158 0.0089262 -0.1185975 0.0998892 3.6209282 -0.4175266 -0.0951999 -0.0015554 4.1354604 5 Nd 4.0531640 -0.3092761 -0.0605621 -0.2935520 3.9067609 0.1228331 -0.0023842 -0.2649896 4.2283259 6 Nd 3.4332158 -0.0089262 -0.1185975 -0.0998892 3.6209282 0.4175266 -0.0951999 0.0015554 4.1354604 7 Nd 3.4332158 -0.0089262 -0.1185975 -0.0998892 3.6209282 0.4175266 -0.0951999 0.0015554 4.1354604 8 Nd 3.4332158 0.0089262 -0.1185975 0.0998892 3.6209282 -0.4175266 -0.0951999 -0.0015554 4.1354604 9 Nd 3.9220177 -0.4297884 0.0821980 -0.1255951 3.8533559 -0.4823100 -0.0044118 -0.0110575 4.2646725 10 Nd 3.9220177 0.4297884 0.0821980 0.1255951 3.8533559 0.4823100 -0.0044118 0.0110575 4.2646725 11 Nd 4.0531640 -0.3092761 -0.0605621 -0.2935520 3.9067609 0.1228331 -0.0023842 -0.2649896 4.2283259 12 Nd 3.9220177 -0.4297884 0.0821980 -0.1255951 3.8533559 -0.4823100 -0.0044118 -0.0110575 4.2646725 13 S -2.2542684 -0.0188736 0.4478636 0.0725451 -1.7715995 -0.1370274 0.4202348 -0.1002419 -2.7502427 14 S -2.2542684 0.0188736 0.4478636 -0.0725451 -1.7715995 0.1370274 0.4202348 0.1002419 -2.7502427 15 S -2.1115821 0.1042875 -0.1866932 0.0838357 -1.7380644 -0.2214665 -0.1454912 -0.2395367 -2.9110713 16 S -2.1115821 0.1042875 -0.1866932 0.0838357 -1.7380644 -0.2214665 -0.1454912 -0.2395367 -2.9110713 17 S -2.1115821 -0.1042875 -0.1866932 -0.0838357 -1.7380644 0.2214665 -0.1454912 0.2395367 -2.9110713 18 S -2.2542684 0.0188736 0.4478636 -0.0725451 -1.7715995 0.1370274 0.4202348 0.1002419 -2.7502427 19 S -2.1115821 -0.1042875 -0.1866932 -0.0838357 -1.7380644 0.2214665 -0.1454912 0.2395367 -2.9110713 20 S -2.2542684 -0.0188736 0.4478636 0.0725451 -1.7715995 -0.1370274 0.4202348 -0.1002419 -2.7502427 21 Cl -1.9132655 -0.6830872 -0.1671610 -0.5043615 -1.1317188 0.2908979 -0.1311246 0.3856702 -1.2409696 22 Cl -1.9132655 0.6830872 -0.1671610 0.5043615 -1.1317188 -0.2908979 -0.1311246 -0.3856702 -1.2409696 23 Cl -1.0362609 0.1663024 0.0360523 0.1580313 -1.8941294 -0.5610791 0.0079842 -0.6753075 -1.5331774 24 Cl -1.9132655 0.6830872 -0.1671610 0.5043615 -1.1317188 -0.2908979 -0.1311246 -0.3856702 -1.2409696 25 Cl -0.9400773 0.3826156 -0.0269488 0.3385557 -1.8768563 -0.6469752 -0.1280390 -0.6754490 -1.5657185 26 Cl -2.0292500 -0.6593717 -0.1853489 -0.6235456 -1.1127733 0.3865875 -0.1485458 0.4423004 -1.2275471 27 Cl -0.9400773 -0.3826156 -0.0269488 -0.3385557 -1.8768563 0.6469752 -0.1280390 0.6754490 -1.5657185 28 Cl -0.9400773 0.3826156 -0.0269488 0.3385557 -1.8768563 -0.6469752 -0.1280390 -0.6754490 -1.5657185 29 Cl -1.0362609 -0.1663024 0.0360523 -0.1580313 -1.8941294 0.5610791 0.0079842 0.6753075 -1.5331774 30 Cl -1.1236933 -0.2233882 0.1791978 -0.2699269 -1.8559032 -0.7675484 0.2269773 -0.7217241 -1.3997322 31 Cl -1.1236933 0.2233882 0.1791978 0.2699269 -1.8559032 0.7675484 0.2269773 0.7217241 -1.3997322 32 Cl -1.0362609 -0.1663024 0.0360523 -0.1580313 -1.8941294 0.5610791 0.0079842 0.6753075 -1.5331774 33 Cl -2.0292500 0.6593717 -0.1853489 0.6235456 -1.1127733 -0.3865875 -0.1485458 -0.4423004 -1.2275471 34 Cl -2.0292500 0.6593717 -0.1853489 0.6235456 -1.1127733 -0.3865875 -0.1485458 -0.4423004 -1.2275471 35 Cl -2.0292500 -0.6593717 -0.1853489 -0.6235456 -1.1127733 0.3865875 -0.1485458 0.4423004 -1.2275471 36 Cl -1.1236933 -0.2233882 0.1791978 -0.2699269 -1.8559032 -0.7675484 0.2269773 -0.7217241 -1.3997322 37 Cl -1.9132655 -0.6830872 -0.1671610 -0.5043615 -1.1317188 0.2908979 -0.1311246 0.3856702 -1.2409696 38 Cl -1.0362609 0.1663024 0.0360523 0.1580313 -1.8941294 -0.5610791 0.0079842 -0.6753075 -1.5331774 39 Cl -1.1236933 0.2233882 0.1791978 0.2699269 -1.8559032 0.7675484 0.2269773 0.7217241 -1.3997322 40 Cl -0.9400773 -0.3826156 -0.0269488 -0.3385557 -1.8768563 0.6469752 -0.1280390 0.6754490 -1.5657185 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 2 8 7 ] 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: 0.42, Number of G-points: 283, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/40) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.458 ( 0.000 0.000 0.000) 0.000 0.870 ( 0.000 0.000 0.000) 0.000 0.915 ( 0.000 0.000 0.000) 0.000 1.174 ( 0.000 0.000 0.000) 0.000 1.244 ( 0.000 0.000 0.000) 0.000 1.377 ( 0.000 0.000 0.000) 0.000 1.479 ( 0.000 0.000 0.000) 0.000 1.690 ( 0.000 0.000 0.000) 0.000 1.740 ( 0.000 0.000 0.000) 0.000 1.837 ( 0.000 0.000 0.000) 0.000 1.849 ( 0.000 0.000 0.000) 0.000 1.893 ( 0.000 0.000 0.000) 0.000 1.922 ( 0.000 0.000 0.000) 0.000 2.169 ( 0.000 0.000 0.000) 0.000 2.177 ( 0.000 0.000 0.000) 0.000 2.191 ( 0.000 0.000 0.000) 0.000 2.364 ( 0.000 0.000 0.000) 0.000 2.376 ( 0.000 0.000 0.000) 0.000 2.508 ( 0.000 0.000 0.000) 0.000 2.510 ( 0.000 0.000 0.000) 0.000 2.541 ( 0.000 0.000 0.000) 0.000 2.589 ( 0.000 0.000 0.000) 0.000 2.597 ( 0.000 0.000 0.000) 0.000 2.649 ( 0.000 0.000 0.000) 0.000 2.657 ( 0.000 0.000 0.000) 0.000 2.766 ( 0.000 0.000 0.000) 0.000 2.839 ( 0.000 0.000 0.000) 0.000 2.842 ( 0.000 0.000 0.000) 0.000 2.995 ( 0.000 0.000 0.000) 0.000 3.016 ( 0.000 0.000 0.000) 0.000 3.019 ( 0.000 0.000 0.000) 0.000 3.081 ( 0.000 0.000 0.000) 0.000 3.096 ( 0.000 0.000 0.000) 0.000 3.146 ( 0.000 0.000 0.000) 0.000 3.329 ( 0.000 0.000 0.000) 0.000 3.386 ( 0.000 0.000 0.000) 0.000 3.449 ( 0.000 0.000 0.000) 0.000 3.453 ( 0.000 0.000 0.000) 0.000 3.522 ( 0.000 0.000 0.000) 0.000 3.598 ( 0.000 0.000 0.000) 0.000 3.681 ( 0.000 0.000 0.000) 0.000 3.695 ( 0.000 0.000 0.000) 0.000 3.752 ( 0.000 0.000 0.000) 0.000 3.760 ( 0.000 0.000 0.000) 0.000 3.833 ( 0.000 0.000 0.000) 0.000 3.850 ( 0.000 0.000 0.000) 0.000 3.933 ( 0.000 0.000 0.000) 0.000 3.972 ( 0.000 0.000 0.000) 0.000 4.020 ( 0.000 0.000 0.000) 0.000 4.113 ( 0.000 0.000 0.000) 0.000 4.257 ( 0.000 0.000 0.000) 0.000 4.277 ( 0.000 0.000 0.000) 0.000 4.389 ( 0.000 0.000 0.000) 0.000 4.469 ( 0.000 0.000 0.000) 0.000 4.481 ( 0.000 0.000 0.000) 0.000 4.521 ( 0.000 0.000 0.000) 0.000 4.550 ( 0.000 0.000 0.000) 0.000 4.628 ( 0.000 0.000 0.000) 0.000 4.705 ( 0.000 0.000 0.000) 0.000 4.800 ( 0.000 0.000 0.000) 0.000 4.802 ( 0.000 0.000 0.000) 0.000 4.893 ( 0.000 0.000 0.000) 0.000 4.947 ( 0.000 0.000 0.000) 0.000 4.970 ( 0.000 0.000 0.000) 0.000 4.971 ( 0.000 0.000 0.000) 0.000 5.125 ( 0.000 0.000 0.000) 0.000 5.276 ( 0.000 0.000 0.000) 0.000 5.371 ( 0.000 0.000 0.000) 0.000 5.396 ( 0.000 0.000 0.000) 0.000 5.501 ( 0.000 0.000 0.000) 0.000 5.503 ( 0.000 0.000 0.000) 0.000 5.520 ( 0.000 0.000 0.000) 0.000 5.667 ( 0.000 0.000 0.000) 0.000 5.676 ( 0.000 0.000 0.000) 0.000 5.759 ( 0.000 0.000 0.000) 0.000 5.868 ( 0.000 0.000 0.000) 0.000 6.028 ( 0.000 0.000 0.000) 0.000 6.047 ( 0.000 0.000 0.000) 0.000 6.140 ( 0.000 0.000 0.000) 0.000 6.172 ( 0.000 0.000 0.000) 0.000 6.218 ( 0.000 0.000 0.000) 0.000 6.230 ( 0.000 0.000 0.000) 0.000 6.348 ( 0.000 0.000 0.000) 0.000 6.376 ( 0.000 0.000 0.000) 0.000 6.454 ( 0.000 0.000 0.000) 0.000 6.495 ( 0.000 0.000 0.000) 0.000 6.551 ( 0.000 0.000 0.000) 0.000 6.557 ( 0.000 0.000 0.000) 0.000 6.626 ( 0.000 0.000 0.000) 0.000 6.702 ( 0.000 0.000 0.000) 0.000 6.879 ( 0.000 0.000 0.000) 0.000 6.980 ( 0.000 0.000 0.000) 0.000 7.008 ( 0.000 0.000 0.000) 0.000 7.035 ( 0.000 0.000 0.000) 0.000 7.171 ( 0.000 0.000 0.000) 0.000 7.185 ( 0.000 0.000 0.000) 0.000 7.188 ( 0.000 0.000 0.000) 0.000 7.216 ( 0.000 0.000 0.000) 0.000 7.435 ( 0.000 0.000 0.000) 0.000 7.438 ( 0.000 0.000 0.000) 0.000 7.684 ( 0.000 0.000 0.000) 0.000 7.711 ( 0.000 0.000 0.000) 0.000 7.722 ( 0.000 0.000 0.000) 0.000 7.842 ( 0.000 0.000 0.000) 0.000 7.857 ( 0.000 0.000 0.000) 0.000 7.890 ( 0.000 0.000 0.000) 0.000 7.910 ( 0.000 0.000 0.000) 0.000 8.333 ( 0.000 0.000 0.000) 0.000 8.368 ( 0.000 0.000 0.000) 0.000 8.576 ( 0.000 0.000 0.000) 0.000 9.000 ( 0.000 0.000 0.000) 0.000 9.018 ( 0.000 0.000 0.000) 0.000 9.158 ( 0.000 0.000 0.000) 0.000 9.314 ( 0.000 0.000 0.000) 0.000 9.321 ( 0.000 0.000 0.000) 0.000 9.382 ( 0.000 0.000 0.000) 0.000 9.422 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/40) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.139 ( 0.000 0.000 0.000) 0.000 0.392 ( 0.000 0.000 0.000) 0.000 0.516 ( 0.000 0.000 0.000) 0.000 0.523 ( -0.000 0.000 -0.000) 0.000 0.954 ( 0.000 0.000 0.000) 0.000 0.961 ( -0.000 0.000 -0.000) 0.000 1.056 ( 0.000 0.000 0.000) 0.000 1.109 ( -0.000 0.000 0.000) 0.000 1.388 ( 0.000 0.000 0.000) 0.000 1.521 ( 0.000 0.000 0.000) 0.000 1.648 ( 0.000 0.000 -0.000) 0.000 1.710 ( 0.000 0.000 -0.000) 0.000 1.857 ( 0.000 0.000 0.000) 0.000 1.920 ( -0.000 0.000 0.000) 0.000 1.925 ( 0.000 0.000 0.000) 0.000 2.045 ( 0.000 0.000 -0.000) 0.000 2.093 ( 0.000 0.000 0.000) 0.000 2.113 ( 0.000 0.000 0.000) 0.000 2.187 ( 0.000 0.000 0.000) 0.000 2.425 ( 0.000 0.000 0.000) 0.000 2.460 ( 0.000 0.000 0.000) 0.000 2.501 ( 0.000 0.000 -0.000) 0.000 2.504 ( 0.000 0.000 -0.000) 0.000 2.592 ( 0.000 0.000 0.000) 0.000 2.619 ( -0.000 0.000 0.000) 0.000 2.652 ( -0.000 0.000 -0.000) 0.000 2.656 ( 0.000 0.000 0.000) 0.000 2.680 ( 0.000 0.000 0.000) 0.000 2.815 ( -0.000 0.000 -0.000) 0.000 2.853 ( 0.000 0.000 0.000) 0.000 2.863 ( -0.000 0.000 -0.000) 0.000 2.868 ( 0.000 0.000 0.000) 0.000 3.000 ( 0.000 0.000 -0.000) 0.000 3.014 ( 0.000 0.000 0.000) 0.000 3.070 ( 0.000 0.000 -0.000) 0.000 3.113 ( 0.000 0.000 -0.000) 0.000 3.145 ( 0.000 0.000 0.000) 0.000 3.373 ( -0.000 0.000 -0.000) 0.000 3.392 ( 0.000 0.000 0.000) 0.000 3.442 ( 0.000 0.000 -0.000) 0.000 3.476 ( 0.000 0.000 0.000) 0.000 3.551 ( 0.000 0.000 0.000) 0.000 3.559 ( 0.000 0.000 0.000) 0.000 3.668 ( 0.000 0.000 0.000) 0.000 3.672 ( 1.404 0.000 -0.868) 1.651 3.672 ( -1.404 0.000 0.868) 1.651 3.765 ( 0.000 0.000 -0.000) 0.000 3.890 ( 0.000 0.000 0.000) 0.000 3.899 ( 0.000 0.000 -0.000) 0.000 3.926 ( 0.000 0.000 0.000) 0.000 3.993 ( 0.000 0.000 0.000) 0.000 4.041 ( 0.000 0.000 0.000) 0.000 4.186 ( 0.000 0.000 0.000) 0.000 4.240 ( 0.000 0.000 0.000) 0.000 4.345 ( 0.000 0.000 0.000) 0.000 4.408 ( 0.000 0.000 0.000) 0.000 4.476 ( 0.000 0.000 0.000) 0.000 4.488 ( 0.000 0.000 0.000) 0.000 4.508 ( 0.000 0.000 0.000) 0.000 4.544 ( -0.000 0.000 -0.000) 0.000 4.673 ( 0.000 0.000 0.000) 0.000 4.737 ( 0.000 0.000 0.000) 0.000 4.752 ( -0.000 0.000 -0.000) 0.000 4.765 ( 0.000 0.000 -0.000) 0.000 4.859 ( 0.000 0.000 0.000) 0.000 4.907 ( 0.000 0.000 0.000) 0.000 4.987 ( 0.000 0.000 0.000) 0.000 5.055 ( 0.000 0.000 0.000) 0.000 5.136 ( 0.000 0.000 -0.000) 0.000 5.281 ( 0.000 0.000 -0.000) 0.000 5.379 ( 0.000 0.000 -0.000) 0.000 5.406 ( 0.000 0.000 0.000) 0.000 5.432 ( 0.000 0.000 0.000) 0.000 5.520 ( 0.000 0.000 0.000) 0.000 5.580 ( 0.000 0.000 0.000) 0.000 5.664 ( 0.000 0.000 0.000) 0.000 5.723 ( 0.000 0.000 -0.000) 0.000 5.761 ( 0.000 0.000 0.000) 0.000 5.869 ( 0.000 0.000 0.000) 0.000 6.013 ( 0.000 0.000 0.000) 0.000 6.030 ( 0.000 0.000 0.000) 0.000 6.136 ( 0.000 0.000 -0.000) 0.000 6.243 ( 0.000 0.000 0.000) 0.000 6.265 ( 0.000 0.000 -0.000) 0.000 6.273 ( -0.000 0.000 0.000) 0.000 6.380 ( 0.000 0.000 0.000) 0.000 6.455 ( 0.000 0.000 0.000) 0.000 6.518 ( 0.000 0.000 0.000) 0.000 6.542 ( 0.000 0.000 0.000) 0.000 6.576 ( 0.000 0.000 -0.000) 0.000 6.614 ( 0.000 0.000 -0.000) 0.000 6.684 ( 0.000 0.000 0.000) 0.000 6.840 ( 0.000 0.000 -0.000) 0.000 6.980 ( 0.000 0.000 0.000) 0.000 6.992 ( 0.000 0.000 0.000) 0.000 7.116 ( 0.000 0.000 0.000) 0.000 7.134 ( 0.000 0.000 0.000) 0.000 7.181 ( 0.000 0.000 -0.000) 0.000 7.183 ( -0.000 0.000 0.000) 0.000 7.197 ( 0.000 0.000 -0.000) 0.000 7.427 ( 0.000 0.000 0.000) 0.000 7.436 ( 0.000 0.000 -0.000) 0.000 7.658 ( 0.000 0.000 -0.000) 0.000 7.686 ( -0.000 0.000 0.000) 0.000 7.709 ( 0.000 0.000 -0.000) 0.000 7.761 ( 0.000 0.000 -0.000) 0.000 7.811 ( 0.000 0.000 0.000) 0.000 7.849 ( 0.000 0.000 0.000) 0.000 7.898 ( 0.000 0.000 -0.000) 0.000 7.953 ( 0.000 0.000 0.000) 0.000 8.293 ( 0.000 0.000 0.000) 0.000 8.397 ( 0.000 0.000 0.000) 0.000 8.996 ( 0.000 0.000 0.000) 0.000 9.021 ( 0.000 0.000 0.000) 0.000 9.149 ( 0.000 0.000 0.000) 0.000 9.155 ( 0.000 0.000 -0.000) 0.000 9.313 ( 0.000 0.000 0.000) 0.000 9.323 ( 0.000 0.000 0.000) 0.000 9.404 ( 0.000 0.000 0.000) 0.000 9.421 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 3 (3/40) ======================= q-point: ( 0.00 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.252 ( 0.000 12.643 0.000) 12.643 0.485 ( 0.000 24.810 0.000) 24.810 0.652 ( 0.000 16.335 0.000) 16.335 0.756 ( 0.000 37.600 0.000) 37.600 0.981 ( 0.000 10.691 0.000) 10.691 1.022 ( 0.000 9.552 0.000) 9.552 1.172 ( 0.000 -1.979 0.000) 1.979 1.227 ( 0.000 3.304 0.000) 3.304 1.300 ( 0.000 -6.362 0.000) 6.362 1.620 ( 0.000 11.308 0.000) 11.308 1.632 ( 0.000 -4.197 0.000) 4.197 1.804 ( 0.000 4.203 0.000) 4.203 1.897 ( 0.000 0.712 0.000) 0.712 1.915 ( 0.000 5.473 0.000) 5.473 1.940 ( 0.000 8.715 0.000) 8.715 1.979 ( 0.000 5.183 0.000) 5.183 2.104 ( 0.000 -0.985 0.000) 0.985 2.178 ( 0.000 0.240 0.000) 0.240 2.308 ( 0.000 6.712 0.000) 6.712 2.362 ( 0.000 0.443 0.000) 0.443 2.393 ( 0.000 3.459 0.000) 3.459 2.423 ( 0.000 -8.284 0.000) 8.284 2.510 ( 0.000 -5.529 0.000) 5.529 2.527 ( 0.000 1.982 0.000) 1.982 2.545 ( 0.000 0.444 0.000) 0.444 2.623 ( 0.000 -2.586 0.000) 2.586 2.660 ( 0.000 3.815 0.000) 3.815 2.685 ( 0.000 0.483 0.000) 0.483 2.735 ( 0.000 -3.309 0.000) 3.309 2.781 ( 0.000 -4.866 0.000) 4.866 2.818 ( 0.000 -4.983 0.000) 4.983 2.961 ( 0.000 -2.170 0.000) 2.170 3.015 ( 0.000 -0.116 0.000) 0.116 3.018 ( 0.000 -0.909 0.000) 0.909 3.068 ( 0.000 -0.989 0.000) 0.989 3.119 ( 0.000 0.693 0.000) 0.693 3.215 ( 0.000 3.406 0.000) 3.406 3.338 ( 0.000 -3.508 0.000) 3.508 3.371 ( 0.000 3.529 0.000) 3.529 3.471 ( 0.000 1.614 0.000) 1.614 3.515 ( 0.000 5.167 0.000) 5.167 3.571 ( 0.000 3.820 0.000) 3.820 3.583 ( 0.000 -0.772 0.000) 0.772 3.667 ( 0.000 -2.490 0.000) 2.490 3.676 ( 0.000 -4.463 0.000) 4.463 3.794 ( 0.000 1.215 0.000) 1.215 3.800 ( 0.000 4.344 0.000) 4.344 3.850 ( 0.000 1.348 0.000) 1.348 3.880 ( 0.000 2.754 0.000) 2.754 3.951 ( 0.000 1.264 0.000) 1.264 4.014 ( 0.000 0.009 0.000) 0.009 4.072 ( 0.000 -4.490 0.000) 4.490 4.210 ( 0.000 -4.465 0.000) 4.465 4.272 ( 0.000 1.989 0.000) 1.989 4.279 ( 0.000 -0.403 0.000) 0.403 4.351 ( 0.000 -3.395 0.000) 3.395 4.456 ( 0.000 -2.573 0.000) 2.573 4.465 ( 0.000 -0.248 0.000) 0.248 4.541 ( 0.000 -0.042 0.000) 0.042 4.561 ( 0.000 0.600 0.000) 0.600 4.617 ( 0.000 -1.045 0.000) 1.045 4.712 ( 0.000 1.056 0.000) 1.056 4.791 ( 0.000 -0.780 0.000) 0.780 4.803 ( 0.000 -2.155 0.000) 2.155 4.844 ( 0.000 -5.177 0.000) 5.177 4.935 ( 0.000 -3.003 0.000) 3.003 4.958 ( 0.000 -3.753 0.000) 3.753 5.046 ( 0.000 0.323 0.000) 0.323 5.120 ( 0.000 -1.777 0.000) 1.777 5.253 ( 0.000 -2.408 0.000) 2.408 5.344 ( 0.000 -2.777 0.000) 2.777 5.378 ( 0.000 -2.496 0.000) 2.496 5.460 ( 0.000 -1.350 0.000) 1.350 5.505 ( 0.000 0.198 0.000) 0.198 5.586 ( 0.000 3.766 0.000) 3.766 5.671 ( 0.000 0.595 0.000) 0.595 5.730 ( 0.000 5.015 0.000) 5.015 5.766 ( 0.000 1.315 0.000) 1.315 5.937 ( 0.000 2.364 0.000) 2.364 6.051 ( 0.000 0.257 0.000) 0.257 6.079 ( 0.000 3.199 0.000) 3.199 6.129 ( 0.000 -3.027 0.000) 3.027 6.164 ( 0.000 0.213 0.000) 0.213 6.245 ( 0.000 2.145 0.000) 2.145 6.251 ( 0.000 3.033 0.000) 3.033 6.327 ( 0.000 -1.758 0.000) 1.758 6.432 ( 0.000 1.576 0.000) 1.576 6.439 ( 0.000 -1.484 0.000) 1.484 6.534 ( 0.000 3.954 0.000) 3.954 6.560 ( 0.000 -2.267 0.000) 2.267 6.617 ( 0.000 -0.311 0.000) 0.311 6.666 ( 0.000 0.161 0.000) 0.161 6.875 ( 0.000 -0.571 0.000) 0.571 6.912 ( 0.000 -2.609 0.000) 2.609 6.984 ( 0.000 0.398 0.000) 0.398 7.027 ( 0.000 -0.593 0.000) 0.593 7.121 ( 0.000 -1.063 0.000) 1.063 7.173 ( 0.000 -1.778 0.000) 1.778 7.192 ( 0.000 0.332 0.000) 0.332 7.192 ( 0.000 -0.433 0.000) 0.433 7.412 ( 0.000 -2.460 0.000) 2.460 7.426 ( 0.000 -1.741 0.000) 1.741 7.671 ( 0.000 -3.903 0.000) 3.903 7.674 ( 0.000 -3.863 0.000) 3.863 7.789 ( 0.000 -3.923 0.000) 3.923 7.798 ( 0.000 5.510 0.000) 5.510 7.873 ( 0.000 -3.080 0.000) 3.080 7.879 ( 0.000 0.100 0.000) 0.100 7.892 ( 0.000 5.623 0.000) 5.623 8.298 ( 0.000 -1.195 0.000) 1.195 8.368 ( 0.000 0.174 0.000) 0.174 8.561 ( 0.000 -0.275 0.000) 0.275 8.596 ( 0.000 1.808 0.000) 1.808 9.018 ( 0.000 -3.401 0.000) 3.401 9.031 ( 0.000 1.340 0.000) 1.340 9.141 ( 0.000 -1.069 0.000) 1.069 9.321 ( 0.000 0.044 0.000) 0.044 9.352 ( 0.000 -0.070 0.000) 0.070 9.375 ( 0.000 -0.672 0.000) 0.672 9.412 ( 0.000 -0.943 0.000) 0.943 ======================= Grid point 4 (4/40) ======================= q-point: (-0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.607 ( 0.000 27.610 0.000) 27.610 0.630 ( 0.000 18.639 -0.000) 18.639 0.695 ( 0.000 14.627 0.000) 14.627 0.759 ( 0.000 17.999 0.000) 17.999 0.786 ( 0.000 -5.822 -0.000) 5.822 0.959 ( 0.000 3.433 0.000) 3.433 1.228 ( 0.000 -1.036 -0.000) 1.036 1.264 ( -0.000 10.939 0.000) 10.939 1.409 ( 0.000 13.069 0.000) 13.069 1.474 ( 0.000 -5.766 0.000) 5.766 1.673 ( 0.000 4.695 -0.000) 4.695 1.788 ( 0.000 2.548 -0.000) 2.548 1.789 ( -0.000 7.174 0.000) 7.174 1.912 ( 0.000 1.585 -0.000) 1.585 1.999 ( 0.000 3.371 0.000) 3.371 2.075 ( -0.000 0.024 -0.000) 0.024 2.080 ( 0.000 3.008 0.000) 3.008 2.131 ( 0.000 1.937 0.000) 1.937 2.181 ( 0.000 -0.067 0.000) 0.067 2.359 ( 0.000 -4.156 0.000) 4.156 2.467 ( 0.000 -6.645 0.000) 6.645 2.503 ( -0.000 -1.846 0.000) 1.846 2.504 ( 0.000 1.704 -0.000) 1.704 2.571 ( -0.000 -3.999 -0.000) 3.999 2.590 ( 0.000 4.317 0.000) 4.317 2.597 ( 0.000 -1.614 -0.000) 1.614 2.645 ( 0.000 -0.948 0.000) 0.948 2.714 ( 0.000 -0.895 0.000) 0.895 2.784 ( 0.000 -3.281 0.000) 3.281 2.804 ( -0.000 1.919 -0.000) 1.919 2.843 ( 0.000 -3.803 0.000) 3.803 2.872 ( 0.000 0.267 0.000) 0.267 2.989 ( 0.000 -0.323 0.000) 0.323 3.048 ( 0.000 1.600 -0.000) 1.600 3.077 ( 0.000 -2.868 -0.000) 2.868 3.105 ( 0.000 -0.780 0.000) 0.780 3.160 ( 0.000 2.303 -0.000) 2.303 3.354 ( 0.000 -2.129 0.000) 2.129 3.422 ( 0.000 0.230 -0.000) 0.230 3.465 ( 0.000 2.207 0.000) 2.207 3.512 ( 0.000 4.508 -0.000) 4.508 3.561 ( 0.000 1.013 -0.000) 1.013 3.594 ( -0.000 4.631 0.000) 4.631 3.634 ( 0.000 -0.499 0.000) 0.499 3.689 ( 0.000 0.118 0.000) 0.118 3.724 ( 0.000 3.194 0.000) 3.194 3.759 ( 0.000 -2.291 -0.000) 2.291 3.847 ( 0.000 -3.735 -0.000) 3.735 3.938 ( 0.000 1.685 0.000) 1.685 3.974 ( 0.000 0.938 0.000) 0.938 4.027 ( 0.000 4.288 0.000) 4.288 4.055 ( 0.000 0.983 0.000) 0.983 4.164 ( 0.000 -1.796 0.000) 1.796 4.289 ( 0.000 2.807 -0.000) 2.807 4.333 ( 0.000 -1.031 0.000) 1.031 4.370 ( 0.000 -2.887 0.000) 2.887 4.419 ( 0.000 -3.840 0.000) 3.840 4.478 ( 0.000 -2.788 0.000) 2.788 4.509 ( 0.000 0.984 0.000) 0.984 4.568 ( 0.000 0.372 -0.000) 0.372 4.632 ( 0.000 -3.056 0.000) 3.056 4.718 ( 0.000 -2.044 0.000) 2.044 4.738 ( 0.000 0.694 -0.000) 0.694 4.773 ( 0.000 0.684 0.000) 0.684 4.838 ( 0.000 -3.255 0.000) 3.255 4.900 ( 0.000 -2.109 0.000) 2.109 4.955 ( 0.000 -3.086 0.000) 3.086 5.072 ( 0.000 1.591 0.000) 1.591 5.112 ( 0.000 -2.259 -0.000) 2.259 5.259 ( 0.000 -2.294 0.000) 2.294 5.351 ( 0.000 -2.991 -0.000) 2.991 5.386 ( -0.000 -2.578 0.000) 2.578 5.437 ( 0.000 0.783 0.000) 0.783 5.522 ( 0.000 0.070 0.000) 0.070 5.598 ( 0.000 1.600 -0.000) 1.600 5.673 ( 0.000 0.858 0.000) 0.858 5.748 ( 0.000 0.760 0.000) 0.760 5.756 ( 0.000 3.907 0.000) 3.907 5.932 ( 0.000 3.936 0.000) 3.936 6.029 ( 0.000 0.929 0.000) 0.929 6.062 ( 0.000 2.938 0.000) 2.938 6.157 ( 0.000 -0.669 -0.000) 0.669 6.239 ( 0.000 -0.671 0.000) 0.671 6.259 ( 0.000 -0.106 0.000) 0.106 6.275 ( 0.000 1.043 -0.000) 1.043 6.338 ( 0.000 -4.740 0.000) 4.740 6.451 ( -0.000 -7.238 0.000) 7.238 6.475 ( 0.000 -1.239 -0.000) 1.239 6.478 ( 0.000 3.080 0.000) 3.080 6.573 ( 0.000 2.223 -0.000) 2.223 6.596 ( 0.000 -1.810 0.000) 1.810 6.669 ( 0.000 2.890 0.000) 2.890 6.859 ( 0.000 -0.023 -0.000) 0.023 6.903 ( 0.000 -3.780 0.000) 3.780 6.989 ( 0.000 -0.845 0.000) 0.845 7.077 ( 0.000 -1.414 0.000) 1.414 7.127 ( 0.000 -1.704 -0.000) 1.704 7.153 ( 0.000 -0.783 -0.000) 0.783 7.189 ( 0.000 0.388 -0.000) 0.388 7.191 ( 0.000 0.080 0.000) 0.080 7.412 ( 0.000 -2.385 0.000) 2.385 7.426 ( 0.000 -1.832 -0.000) 1.832 7.664 ( 0.000 -3.772 0.000) 3.772 7.679 ( 0.000 -3.733 0.000) 3.733 7.769 ( 0.000 -3.703 0.000) 3.703 7.833 ( 0.000 4.820 0.000) 4.820 7.848 ( 0.000 0.884 -0.000) 0.884 7.906 ( 0.000 -4.445 0.000) 4.445 7.979 ( -0.000 10.823 -0.000) 10.823 7.994 ( 0.000 15.572 0.000) 15.572 8.293 ( 0.000 0.401 0.000) 0.401 8.394 ( 0.000 -0.164 0.000) 0.164 8.944 ( 0.000 -4.811 0.000) 4.811 9.009 ( 0.000 -6.249 0.000) 6.249 9.042 ( 0.000 -1.759 0.000) 1.759 9.121 ( 0.000 -1.291 0.000) 1.291 9.323 ( 0.000 0.566 0.000) 0.566 9.338 ( 0.000 0.687 0.000) 0.687 9.387 ( 0.000 -1.328 0.000) 1.328 9.412 ( 0.000 -0.887 -0.000) 0.887 ======================= Grid point 6 (5/40) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.493 ( 0.000 12.681 0.000) 12.681 0.936 ( 0.000 21.071 0.000) 21.071 0.950 ( 0.000 11.214 0.000) 11.214 1.107 ( 0.000 -2.119 0.000) 2.119 1.148 ( 0.000 2.333 0.000) 2.333 1.227 ( 0.000 10.903 0.000) 10.903 1.252 ( 0.000 8.560 0.000) 8.560 1.406 ( 0.000 12.688 0.000) 12.688 1.427 ( 0.000 25.646 0.000) 25.646 1.532 ( 0.000 -2.305 0.000) 2.305 1.821 ( 0.000 7.999 0.000) 7.999 1.876 ( 0.000 2.759 0.000) 2.759 1.963 ( 0.000 7.397 0.000) 7.397 2.011 ( 0.000 0.361 0.000) 0.361 2.011 ( 0.000 4.500 0.000) 4.500 2.103 ( 0.000 3.503 0.000) 3.503 2.197 ( 0.000 -3.379 0.000) 3.379 2.222 ( 0.000 12.390 0.000) 12.390 2.306 ( 0.000 -0.835 0.000) 0.835 2.344 ( 0.000 -0.708 0.000) 0.708 2.349 ( 0.000 -8.056 0.000) 8.056 2.419 ( 0.000 0.765 0.000) 0.765 2.444 ( 0.000 -1.118 0.000) 1.118 2.515 ( 0.000 -5.042 0.000) 5.042 2.561 ( 0.000 -1.672 0.000) 1.672 2.569 ( 0.000 -0.080 0.000) 0.080 2.690 ( 0.000 4.803 0.000) 4.803 2.693 ( 0.000 1.631 0.000) 1.631 2.732 ( 0.000 -0.540 0.000) 0.540 2.752 ( 0.000 2.836 0.000) 2.836 2.792 ( 0.000 5.719 0.000) 5.719 2.935 ( 0.000 -0.339 0.000) 0.339 2.985 ( 0.000 -2.156 0.000) 2.156 3.035 ( 0.000 1.557 0.000) 1.557 3.068 ( 0.000 1.776 0.000) 1.776 3.128 ( 0.000 0.439 0.000) 0.439 3.228 ( 0.000 -1.113 0.000) 1.113 3.287 ( 0.000 -1.504 0.000) 1.504 3.441 ( 0.000 3.223 0.000) 3.223 3.483 ( 0.000 -0.585 0.000) 0.585 3.539 ( 0.000 -7.295 0.000) 7.295 3.574 ( 0.000 -1.881 0.000) 1.881 3.604 ( 0.000 1.582 0.000) 1.582 3.612 ( 0.000 -1.297 0.000) 1.297 3.666 ( 0.000 4.810 0.000) 4.810 3.810 ( 0.000 0.126 0.000) 0.126 3.820 ( 0.000 -5.006 0.000) 5.006 3.870 ( 0.000 0.233 0.000) 0.233 3.935 ( 0.000 -0.376 0.000) 0.376 3.968 ( 0.000 -1.020 0.000) 1.020 3.993 ( 0.000 3.219 0.000) 3.219 4.040 ( 0.000 1.725 0.000) 1.725 4.113 ( 0.000 -4.244 0.000) 4.244 4.239 ( 0.000 -4.741 0.000) 4.741 4.294 ( 0.000 -2.248 0.000) 2.248 4.315 ( 0.000 0.282 0.000) 0.282 4.375 ( 0.000 -2.441 0.000) 2.441 4.465 ( 0.000 0.320 0.000) 0.320 4.535 ( 0.000 -2.806 0.000) 2.806 4.561 ( 0.000 1.319 0.000) 1.319 4.591 ( 0.000 -1.769 0.000) 1.769 4.695 ( 0.000 -6.847 0.000) 6.847 4.753 ( 0.000 -1.465 0.000) 1.465 4.773 ( 0.000 -1.403 0.000) 1.403 4.775 ( 0.000 0.203 0.000) 0.203 4.848 ( 0.000 -5.756 0.000) 5.756 4.890 ( 0.000 -0.599 0.000) 0.599 5.040 ( 0.000 -1.716 0.000) 1.716 5.106 ( 0.000 0.332 0.000) 0.332 5.188 ( 0.000 -4.155 0.000) 4.155 5.272 ( 0.000 -4.438 0.000) 4.438 5.303 ( 0.000 -4.749 0.000) 4.749 5.455 ( 0.000 0.515 0.000) 0.515 5.507 ( 0.000 -0.110 0.000) 0.110 5.651 ( 0.000 2.795 0.000) 2.795 5.686 ( 0.000 0.828 0.000) 0.828 5.812 ( 0.000 3.076 0.000) 3.076 5.849 ( 0.000 6.642 0.000) 6.642 5.987 ( 0.000 2.927 0.000) 2.927 6.039 ( 0.000 -1.058 0.000) 1.058 6.056 ( 0.000 -3.916 0.000) 3.916 6.157 ( 0.000 -0.297 0.000) 0.297 6.168 ( 0.000 5.104 0.000) 5.104 6.264 ( 0.000 -2.499 0.000) 2.499 6.273 ( 0.000 0.362 0.000) 0.362 6.344 ( 0.000 0.127 0.000) 0.127 6.430 ( 0.000 3.246 0.000) 3.246 6.450 ( 0.000 -0.041 0.000) 0.041 6.495 ( 0.000 -1.489 0.000) 1.489 6.594 ( 0.000 2.645 0.000) 2.645 6.664 ( 0.000 4.406 0.000) 4.406 6.718 ( 0.000 3.106 0.000) 3.106 6.858 ( 0.000 -0.849 0.000) 0.849 6.860 ( 0.000 -1.709 0.000) 1.709 6.987 ( 0.000 -0.380 0.000) 0.380 7.013 ( 0.000 -0.980 0.000) 0.980 7.095 ( 0.000 -1.741 0.000) 1.741 7.141 ( 0.000 -1.579 0.000) 1.579 7.188 ( 0.000 -0.474 0.000) 0.474 7.194 ( 0.000 -0.543 0.000) 0.543 7.363 ( 0.000 -1.776 0.000) 1.776 7.378 ( 0.000 -2.615 0.000) 2.615 7.578 ( 0.000 -5.240 0.000) 5.240 7.579 ( 0.000 -5.474 0.000) 5.474 7.697 ( 0.000 -5.017 0.000) 5.017 7.766 ( 0.000 -5.115 0.000) 5.115 7.857 ( 0.000 0.152 0.000) 0.152 7.878 ( 0.000 -0.346 0.000) 0.346 8.062 ( 0.000 8.699 0.000) 8.699 8.277 ( 0.000 -0.768 0.000) 0.768 8.386 ( 0.000 1.894 0.000) 1.894 8.551 ( 0.000 -0.889 0.000) 0.889 8.635 ( 0.000 2.165 0.000) 2.165 8.928 ( 0.000 -5.465 0.000) 5.465 9.065 ( 0.000 1.996 0.000) 1.996 9.132 ( 0.000 0.031 0.000) 0.031 9.322 ( 0.000 -0.061 0.000) 0.061 9.348 ( 0.000 -0.406 0.000) 0.406 9.359 ( 0.000 -0.841 0.000) 0.841 9.389 ( 0.000 -1.404 0.000) 1.404 ======================= Grid point 7 (6/40) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.713 ( 0.000 0.831 0.000) 0.831 0.889 ( -0.000 6.585 0.000) 6.585 1.042 ( 0.000 18.316 0.000) 18.316 1.061 ( -0.000 13.916 0.000) 13.916 1.076 ( 0.000 14.721 -0.000) 14.721 1.184 ( 0.000 16.182 0.000) 16.182 1.190 ( -0.000 5.026 -0.000) 5.026 1.237 ( 0.000 -4.774 0.000) 4.774 1.570 ( 0.000 9.321 0.000) 9.321 1.692 ( 0.000 9.059 -0.000) 9.059 1.794 ( 0.000 7.199 -0.000) 7.199 1.938 ( 0.000 6.892 0.000) 6.892 1.965 ( 0.000 6.535 -0.000) 6.535 2.024 ( 0.000 14.837 0.000) 14.837 2.045 ( -0.000 2.662 -0.000) 2.662 2.089 ( -0.000 1.686 0.000) 1.686 2.120 ( 0.000 -0.009 0.000) 0.009 2.176 ( -0.000 -1.165 0.000) 1.165 2.210 ( 0.000 7.595 0.000) 7.595 2.297 ( 0.000 -2.217 -0.000) 2.217 2.350 ( 0.000 -3.631 0.000) 3.631 2.438 ( 0.000 -1.965 0.000) 1.965 2.452 ( 0.000 -5.514 -0.000) 5.514 2.481 ( 0.000 -7.253 0.000) 7.253 2.605 ( -0.000 1.220 0.000) 1.220 2.621 ( 0.000 -0.585 0.000) 0.585 2.641 ( -0.000 -4.530 0.000) 4.530 2.721 ( 0.000 6.444 0.000) 6.444 2.734 ( -0.000 -1.535 -0.000) 1.535 2.751 ( 0.000 -2.514 0.000) 2.514 2.905 ( -0.000 6.431 -0.000) 6.431 2.915 ( 0.000 3.288 0.000) 3.288 2.977 ( 0.000 -2.537 0.000) 2.537 3.049 ( 0.000 2.232 0.000) 2.232 3.078 ( -0.000 1.822 -0.000) 1.822 3.086 ( 0.000 -0.894 0.000) 0.894 3.193 ( 0.000 1.819 -0.000) 1.819 3.366 ( 0.000 3.377 0.000) 3.377 3.406 ( -0.000 -1.164 -0.000) 1.164 3.461 ( -0.000 -1.464 0.000) 1.464 3.563 ( 0.000 -1.766 0.000) 1.766 3.580 ( -0.000 -2.074 -0.000) 2.074 3.593 ( 0.000 -1.614 0.000) 1.614 3.663 ( 0.000 -2.623 0.000) 2.623 3.690 ( 0.000 3.658 0.000) 3.658 3.720 ( -0.000 -0.869 -0.000) 0.869 3.780 ( 0.000 1.731 0.000) 1.731 3.788 ( 0.000 -2.501 -0.000) 2.501 3.944 ( 0.000 -3.402 0.000) 3.402 3.987 ( 0.000 2.358 0.000) 2.358 4.048 ( 0.000 0.720 0.000) 0.720 4.082 ( 0.000 2.798 -0.000) 2.798 4.103 ( 0.000 -6.071 0.000) 6.071 4.273 ( 0.000 -5.569 -0.000) 5.569 4.320 ( 0.000 -0.715 -0.000) 0.715 4.328 ( 0.000 -1.787 0.000) 1.787 4.386 ( -0.000 1.175 0.000) 1.175 4.427 ( 0.000 -0.958 0.000) 0.958 4.522 ( -0.000 0.163 0.000) 0.163 4.526 ( 0.000 -3.680 0.000) 3.680 4.591 ( 0.000 -1.579 0.000) 1.579 4.682 ( 0.000 -1.943 0.000) 1.943 4.740 ( 0.000 -6.057 -0.000) 6.057 4.750 ( 0.000 -1.687 0.000) 1.687 4.784 ( 0.000 -0.053 0.000) 0.053 4.856 ( 0.000 0.910 0.000) 0.910 4.887 ( 0.000 -3.621 -0.000) 3.621 5.062 ( 0.000 -2.586 -0.000) 2.586 5.102 ( 0.000 1.114 -0.000) 1.114 5.196 ( 0.000 -4.106 0.000) 4.106 5.272 ( 0.000 -4.805 -0.000) 4.805 5.310 ( -0.000 -4.804 0.000) 4.804 5.460 ( 0.000 1.453 -0.000) 1.453 5.521 ( 0.000 -0.110 0.000) 0.110 5.631 ( 0.000 1.655 -0.000) 1.655 5.692 ( 0.000 0.809 0.000) 0.809 5.792 ( 0.000 3.303 0.000) 3.303 5.862 ( 0.000 6.292 0.000) 6.292 5.998 ( 0.000 3.345 0.000) 3.345 6.031 ( 0.000 -0.697 -0.000) 0.697 6.068 ( 0.000 -5.109 0.000) 5.109 6.125 ( 0.000 3.068 -0.000) 3.068 6.211 ( 0.000 -2.457 0.000) 2.457 6.278 ( 0.000 -0.270 0.000) 0.270 6.307 ( 0.000 2.228 -0.000) 2.228 6.341 ( -0.000 2.446 -0.000) 2.446 6.343 ( 0.000 -3.821 0.000) 3.821 6.461 ( 0.000 1.867 -0.000) 1.867 6.505 ( 0.000 -0.446 0.000) 0.446 6.593 ( 0.000 1.931 0.000) 1.931 6.671 ( 0.000 6.048 0.000) 6.048 6.739 ( 0.000 3.384 -0.000) 3.384 6.841 ( -0.000 -1.194 -0.000) 1.194 6.852 ( 0.000 -1.173 0.000) 1.173 6.970 ( 0.000 -1.248 0.000) 1.248 7.054 ( 0.000 -1.123 0.000) 1.123 7.079 ( 0.000 -2.821 -0.000) 2.821 7.147 ( 0.000 -0.649 0.000) 0.649 7.188 ( 0.000 -0.518 -0.000) 0.518 7.196 ( 0.000 -0.469 0.000) 0.469 7.364 ( 0.000 -1.725 0.000) 1.725 7.378 ( 0.000 -2.472 0.000) 2.472 7.571 ( 0.000 -5.297 0.000) 5.297 7.585 ( 0.000 -5.439 0.000) 5.439 7.681 ( 0.000 -4.729 0.000) 4.729 7.801 ( 0.000 -6.001 0.000) 6.001 7.857 ( -0.000 0.080 -0.000) 0.080 7.860 ( 0.000 -0.057 0.000) 0.057 8.164 ( 0.000 6.358 0.000) 6.358 8.206 ( 0.000 6.620 -0.000) 6.620 8.328 ( 0.000 3.405 0.000) 3.405 8.401 ( 0.000 1.103 0.000) 1.103 8.853 ( 0.000 -4.115 0.000) 4.115 8.876 ( -0.000 -5.582 0.000) 5.582 9.060 ( 0.000 1.568 0.000) 1.568 9.117 ( 0.000 0.375 0.000) 0.375 9.329 ( 0.000 0.001 0.000) 0.001 9.345 ( 0.000 0.051 0.000) 0.051 9.362 ( 0.000 -1.124 0.000) 1.124 9.388 ( 0.000 -1.457 -0.000) 1.457 ======================= Grid point 9 (7/40) ======================= q-point: ( 0.00 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.733 ( 0.000 11.766 0.000) 11.766 0.985 ( 0.000 -3.003 0.000) 3.003 1.039 ( 0.000 -0.967 0.000) 0.967 1.182 ( 0.000 -3.161 0.000) 3.161 1.337 ( 0.000 15.811 0.000) 15.811 1.437 ( 0.000 9.918 0.000) 9.918 1.447 ( 0.000 12.517 0.000) 12.517 1.514 ( 0.000 4.985 0.000) 4.985 1.626 ( 0.000 7.973 0.000) 7.973 1.814 ( 0.000 9.763 0.000) 9.763 1.904 ( 0.000 1.391 0.000) 1.391 1.914 ( 0.000 0.754 0.000) 0.754 1.996 ( 0.000 -8.441 0.000) 8.441 2.011 ( 0.000 0.766 0.000) 0.766 2.082 ( 0.000 -3.088 0.000) 3.088 2.117 ( 0.000 -4.197 0.000) 4.197 2.143 ( 0.000 3.794 0.000) 3.794 2.275 ( 0.000 -9.199 0.000) 9.199 2.298 ( 0.000 -1.891 0.000) 1.891 2.305 ( 0.000 -4.378 0.000) 4.378 2.333 ( 0.000 14.785 0.000) 14.785 2.396 ( 0.000 4.569 0.000) 4.569 2.459 ( 0.000 2.488 0.000) 2.488 2.531 ( 0.000 3.923 0.000) 3.923 2.551 ( 0.000 1.185 0.000) 1.185 2.632 ( 0.000 2.643 0.000) 2.643 2.719 ( 0.000 6.162 0.000) 6.162 2.726 ( 0.000 0.748 0.000) 0.748 2.829 ( 0.000 6.178 0.000) 6.178 2.838 ( 0.000 1.273 0.000) 1.273 2.893 ( 0.000 2.117 0.000) 2.117 2.922 ( 0.000 0.109 0.000) 0.109 2.992 ( 0.000 2.526 0.000) 2.526 3.059 ( 0.000 2.293 0.000) 2.293 3.128 ( 0.000 2.263 0.000) 2.263 3.162 ( 0.000 2.393 0.000) 2.393 3.211 ( 0.000 -0.139 0.000) 0.139 3.292 ( 0.000 3.207 0.000) 3.207 3.355 ( 0.000 -7.887 0.000) 7.887 3.440 ( 0.000 -3.813 0.000) 3.813 3.492 ( 0.000 -0.627 0.000) 0.627 3.496 ( 0.000 -7.298 0.000) 7.298 3.614 ( 0.000 1.546 0.000) 1.546 3.666 ( 0.000 6.080 0.000) 6.080 3.687 ( 0.000 -4.360 0.000) 4.360 3.718 ( 0.000 0.411 0.000) 0.411 3.791 ( 0.000 -1.987 0.000) 1.987 3.852 ( 0.000 -3.362 0.000) 3.362 3.854 ( 0.000 -4.699 0.000) 4.699 3.982 ( 0.000 -3.034 0.000) 3.034 3.986 ( 0.000 -0.009 0.000) 0.009 4.063 ( 0.000 -5.786 0.000) 5.786 4.123 ( 0.000 1.743 0.000) 1.743 4.143 ( 0.000 3.680 0.000) 3.680 4.259 ( 0.000 -1.655 0.000) 1.655 4.267 ( 0.000 -2.787 0.000) 2.787 4.408 ( 0.000 2.528 0.000) 2.528 4.476 ( 0.000 -2.843 0.000) 2.843 4.484 ( 0.000 1.563 0.000) 1.563 4.541 ( 0.000 -4.166 0.000) 4.166 4.554 ( 0.000 -1.685 0.000) 1.685 4.599 ( 0.000 -1.091 0.000) 1.091 4.684 ( 0.000 -4.105 0.000) 4.105 4.709 ( 0.000 -4.168 0.000) 4.168 4.801 ( 0.000 1.180 0.000) 1.180 4.802 ( 0.000 0.119 0.000) 0.119 4.932 ( 0.000 4.255 0.000) 4.255 5.013 ( 0.000 -0.537 0.000) 0.537 5.099 ( 0.000 -1.506 0.000) 1.506 5.105 ( 0.000 -4.064 0.000) 4.064 5.192 ( 0.000 -3.325 0.000) 3.325 5.212 ( 0.000 -4.269 0.000) 4.269 5.471 ( 0.000 0.954 0.000) 0.954 5.501 ( 0.000 -0.516 0.000) 0.516 5.689 ( 0.000 1.219 0.000) 1.219 5.699 ( 0.000 0.426 0.000) 0.426 5.875 ( 0.000 3.680 0.000) 3.680 5.953 ( 0.000 3.279 0.000) 3.279 6.000 ( 0.000 -1.777 0.000) 1.777 6.008 ( 0.000 -1.507 0.000) 1.507 6.056 ( 0.000 3.430 0.000) 3.430 6.143 ( 0.000 -1.807 0.000) 1.807 6.227 ( 0.000 -0.227 0.000) 0.227 6.248 ( 0.000 2.091 0.000) 2.091 6.270 ( 0.000 0.377 0.000) 0.377 6.302 ( 0.000 -2.097 0.000) 2.097 6.428 ( 0.000 -1.785 0.000) 1.785 6.433 ( 0.000 -1.479 0.000) 1.479 6.611 ( 0.000 9.074 0.000) 9.074 6.647 ( 0.000 1.853 0.000) 1.853 6.738 ( 0.000 -1.300 0.000) 1.300 6.747 ( 0.000 4.869 0.000) 4.869 6.870 ( 0.000 1.875 0.000) 1.875 6.870 ( 0.000 2.128 0.000) 2.128 6.972 ( 0.000 -0.441 0.000) 0.441 6.987 ( 0.000 -1.783 0.000) 1.783 7.052 ( 0.000 -2.596 0.000) 2.596 7.103 ( 0.000 -2.451 0.000) 2.451 7.155 ( 0.000 -3.256 0.000) 3.256 7.155 ( 0.000 -3.227 0.000) 3.227 7.353 ( 0.000 0.340 0.000) 0.340 7.363 ( 0.000 1.150 0.000) 1.150 7.486 ( 0.000 -3.680 0.000) 3.680 7.488 ( 0.000 -3.674 0.000) 3.674 7.618 ( 0.000 -2.784 0.000) 2.784 7.669 ( 0.000 -4.516 0.000) 4.516 7.855 ( 0.000 -0.214 0.000) 0.214 7.866 ( 0.000 -0.771 0.000) 0.771 8.190 ( 0.000 4.704 0.000) 4.704 8.268 ( 0.000 -0.387 0.000) 0.387 8.435 ( 0.000 2.917 0.000) 2.917 8.526 ( 0.000 -1.650 0.000) 1.650 8.679 ( 0.000 2.547 0.000) 2.547 8.824 ( 0.000 -5.051 0.000) 5.051 9.102 ( 0.000 1.774 0.000) 1.774 9.134 ( 0.000 0.061 0.000) 0.061 9.316 ( 0.000 -0.432 0.000) 0.432 9.334 ( 0.000 -1.112 0.000) 1.112 9.351 ( 0.000 -0.002 0.000) 0.002 9.366 ( 0.000 -0.843 0.000) 0.843 ======================= Grid point 10 (8/40) ======================= q-point: (-0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.783 ( 0.000 5.611 -0.000) 5.611 0.977 ( -0.000 2.002 0.000) 2.002 1.047 ( 0.000 -4.845 0.000) 4.845 1.094 ( 0.000 -1.377 0.000) 1.377 1.364 ( -0.000 14.067 -0.000) 14.067 1.420 ( 0.000 11.028 -0.000) 11.028 1.470 ( -0.000 14.311 0.000) 14.311 1.499 ( 0.000 14.699 -0.000) 14.699 1.695 ( -0.000 5.441 -0.000) 5.441 1.768 ( 0.000 1.403 0.000) 1.403 1.885 ( 0.000 2.162 -0.000) 2.162 1.926 ( -0.000 -4.563 0.000) 4.563 2.003 ( 0.000 -3.415 -0.000) 3.415 2.014 ( 0.000 -3.377 0.000) 3.377 2.103 ( -0.000 -2.256 -0.000) 2.256 2.136 ( -0.000 1.897 0.000) 1.897 2.188 ( 0.000 1.156 0.000) 1.156 2.219 ( 0.000 -5.855 0.000) 5.855 2.270 ( 0.000 -2.374 -0.000) 2.374 2.305 ( -0.000 -7.854 0.000) 7.854 2.398 ( 0.000 15.354 0.000) 15.354 2.422 ( 0.000 11.295 0.000) 11.295 2.429 ( 0.000 2.279 0.000) 2.279 2.501 ( 0.000 1.239 -0.000) 1.239 2.554 ( -0.000 1.679 0.000) 1.679 2.661 ( 0.000 3.261 0.000) 3.261 2.673 ( -0.000 4.705 -0.000) 4.705 2.693 ( 0.000 -0.282 -0.000) 0.282 2.725 ( 0.000 2.314 0.000) 2.314 2.825 ( 0.000 3.220 0.000) 3.220 2.902 ( 0.000 -4.169 0.000) 4.169 2.986 ( 0.000 2.837 -0.000) 2.837 3.048 ( -0.000 6.745 -0.000) 6.745 3.081 ( -0.000 -0.104 -0.000) 0.104 3.090 ( 0.000 2.303 0.000) 2.303 3.142 ( 0.000 3.844 -0.000) 3.844 3.236 ( 0.000 2.330 -0.000) 2.330 3.353 ( 0.000 -4.642 0.000) 4.642 3.398 ( -0.000 -6.618 -0.000) 6.618 3.450 ( 0.000 -0.191 0.000) 0.191 3.488 ( 0.000 -5.635 0.000) 5.635 3.502 ( -0.000 3.455 -0.000) 3.455 3.583 ( 0.000 -2.435 0.000) 2.435 3.609 ( -0.000 -1.674 0.000) 1.674 3.713 ( 0.000 1.345 0.000) 1.345 3.724 ( -0.000 -3.528 -0.000) 3.528 3.744 ( -0.000 2.059 0.000) 2.059 3.755 ( 0.000 -3.052 -0.000) 3.052 3.912 ( 0.000 -2.747 0.000) 2.747 3.978 ( 0.000 -2.497 -0.000) 2.497 4.005 ( 0.000 0.295 -0.000) 0.295 4.089 ( 0.000 3.005 0.000) 3.005 4.102 ( 0.000 -11.158 -0.000) 11.158 4.163 ( 0.000 3.504 -0.000) 3.504 4.282 ( 0.000 -2.776 -0.000) 2.776 4.295 ( 0.000 -1.609 0.000) 1.609 4.429 ( 0.000 2.385 -0.000) 2.385 4.438 ( -0.000 0.674 0.000) 0.674 4.482 ( -0.000 0.273 -0.000) 0.273 4.508 ( 0.000 -1.533 0.000) 1.533 4.559 ( 0.000 -1.495 0.000) 1.495 4.633 ( 0.000 -2.886 -0.000) 2.886 4.643 ( -0.000 -3.762 0.000) 3.762 4.664 ( -0.000 -4.459 0.000) 4.459 4.805 ( 0.000 1.146 -0.000) 1.146 4.832 ( 0.000 -1.757 0.000) 1.757 4.928 ( 0.000 5.163 0.000) 5.163 5.028 ( 0.000 -0.569 -0.000) 0.569 5.099 ( 0.000 -1.843 -0.000) 1.843 5.113 ( 0.000 -4.120 0.000) 4.120 5.190 ( 0.000 -3.105 -0.000) 3.105 5.218 ( -0.000 -4.265 0.000) 4.265 5.488 ( 0.000 1.359 -0.000) 1.359 5.518 ( 0.000 -0.287 0.000) 0.287 5.658 ( 0.000 1.226 -0.000) 1.226 5.696 ( 0.000 -0.442 0.000) 0.442 5.860 ( 0.000 3.694 -0.000) 3.694 5.957 ( 0.000 2.084 0.000) 2.084 6.004 ( 0.000 -1.602 -0.000) 1.602 6.013 ( -0.000 -0.564 0.000) 0.564 6.066 ( 0.000 3.373 -0.000) 3.373 6.144 ( 0.000 -2.958 0.000) 2.958 6.182 ( 0.000 2.528 0.000) 2.528 6.270 ( 0.000 -0.455 0.000) 0.455 6.289 ( 0.000 -1.512 -0.000) 1.512 6.321 ( 0.000 -3.198 0.000) 3.198 6.366 ( 0.000 3.307 -0.000) 3.307 6.478 ( 0.000 -1.963 0.000) 1.963 6.561 ( 0.000 5.756 -0.000) 5.756 6.658 ( 0.000 3.289 0.000) 3.289 6.760 ( -0.000 -0.381 -0.000) 0.381 6.763 ( 0.000 4.225 0.000) 4.225 6.862 ( 0.000 3.475 0.000) 3.475 6.882 ( 0.000 3.752 0.000) 3.752 6.931 ( 0.000 -2.840 0.000) 2.840 7.021 ( 0.000 -3.290 0.000) 3.290 7.037 ( -0.000 -0.441 -0.000) 0.441 7.116 ( 0.000 -3.058 0.000) 3.058 7.146 ( 0.000 -3.823 0.000) 3.823 7.159 ( 0.000 -2.744 -0.000) 2.744 7.355 ( 0.000 0.365 0.000) 0.365 7.367 ( 0.000 1.276 -0.000) 1.276 7.482 ( 0.000 -3.551 0.000) 3.551 7.490 ( 0.000 -3.946 0.000) 3.946 7.609 ( 0.000 -2.168 0.000) 2.168 7.691 ( 0.000 -5.202 0.000) 5.202 7.852 ( -0.000 -0.537 -0.000) 0.537 7.852 ( 0.000 -0.412 0.000) 0.412 8.243 ( 0.000 2.750 0.000) 2.750 8.277 ( 0.000 1.514 -0.000) 1.514 8.400 ( 0.000 3.257 0.000) 3.257 8.429 ( 0.000 1.307 0.000) 1.307 8.791 ( 0.000 -2.373 0.000) 2.373 8.795 ( -0.000 -2.843 0.000) 2.843 9.091 ( 0.000 1.562 0.000) 1.562 9.123 ( 0.000 0.108 0.000) 0.108 9.322 ( 0.000 -0.483 0.000) 0.483 9.339 ( 0.000 -0.770 0.000) 0.770 9.351 ( 0.000 -0.067 0.000) 0.067 9.363 ( 0.000 -0.938 -0.000) 0.938 ======================= Grid point 12 (9/40) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.910 ( 0.000 -5.821 0.000) 5.821 0.910 ( 0.000 5.821 0.000) 5.821 1.071 ( 0.000 -5.160 0.000) 5.160 1.071 ( 0.000 5.160 0.000) 5.160 1.528 ( 0.000 -4.151 0.000) 4.151 1.528 ( 0.000 4.151 0.000) 4.151 1.614 ( 0.000 -3.808 0.000) 3.808 1.614 ( 0.000 3.808 0.000) 3.808 1.747 ( 0.000 -12.139 0.000) 12.139 1.747 ( 0.000 12.139 0.000) 12.139 1.906 ( 0.000 -0.837 0.000) 0.837 1.906 ( 0.000 0.837 0.000) 0.837 1.969 ( 0.000 -3.873 0.000) 3.873 1.969 ( 0.000 3.873 0.000) 3.873 2.086 ( 0.000 -2.608 0.000) 2.608 2.086 ( 0.000 2.608 0.000) 2.608 2.152 ( 0.000 -1.029 0.000) 1.029 2.152 ( 0.000 1.029 0.000) 1.029 2.268 ( 0.000 -1.125 0.000) 1.125 2.268 ( 0.000 1.125 0.000) 1.125 2.450 ( 0.000 -0.717 0.000) 0.717 2.450 ( 0.000 0.717 0.000) 0.717 2.579 ( 0.000 -4.371 0.000) 4.371 2.579 ( 0.000 4.371 0.000) 4.371 2.600 ( 0.000 -0.370 0.000) 0.370 2.600 ( 0.000 0.370 0.000) 0.370 2.772 ( 0.000 -4.747 0.000) 4.747 2.772 ( 0.000 4.747 0.000) 4.747 2.883 ( 0.000 -2.254 0.000) 2.254 2.883 ( 0.000 2.254 0.000) 2.254 2.929 ( 0.000 -2.879 0.000) 2.879 2.929 ( 0.000 2.879 0.000) 2.879 3.026 ( 0.000 -6.476 0.000) 6.476 3.026 ( 0.000 6.476 0.000) 6.476 3.132 ( 0.000 -0.731 0.000) 0.731 3.132 ( 0.000 0.731 0.000) 0.731 3.317 ( 0.000 -7.641 0.000) 7.641 3.317 ( 0.000 7.641 0.000) 7.641 3.330 ( 0.000 -3.742 0.000) 3.742 3.330 ( 0.000 3.742 0.000) 3.742 3.431 ( 0.000 -4.680 0.000) 4.680 3.431 ( 0.000 4.680 0.000) 4.680 3.680 ( 0.000 -2.568 0.000) 2.568 3.680 ( 0.000 2.568 0.000) 2.568 3.713 ( 0.000 -7.626 0.000) 7.626 3.713 ( 0.000 7.626 0.000) 7.626 3.783 ( 0.000 -2.219 0.000) 2.219 3.783 ( 0.000 2.219 0.000) 2.219 3.850 ( 0.000 -10.292 0.000) 10.292 3.850 ( 0.000 10.292 0.000) 10.292 3.991 ( 0.000 -1.810 0.000) 1.810 3.991 ( 0.000 1.810 0.000) 1.810 4.185 ( 0.000 -0.617 0.000) 0.617 4.185 ( 0.000 0.617 0.000) 0.617 4.232 ( 0.000 -0.109 0.000) 0.109 4.232 ( 0.000 0.109 0.000) 0.109 4.437 ( 0.000 -1.078 0.000) 1.078 4.437 ( 0.000 1.078 0.000) 1.078 4.505 ( 0.000 -0.029 0.000) 0.029 4.505 ( 0.000 0.029 0.000) 0.029 4.557 ( 0.000 -2.711 0.000) 2.711 4.557 ( 0.000 2.711 0.000) 2.711 4.655 ( 0.000 -1.166 0.000) 1.166 4.655 ( 0.000 1.166 0.000) 1.166 4.810 ( 0.000 -0.231 0.000) 0.231 4.810 ( 0.000 0.231 0.000) 0.231 5.011 ( 0.000 -1.872 0.000) 1.872 5.011 ( 0.000 1.872 0.000) 1.872 5.055 ( 0.000 -0.570 0.000) 0.570 5.055 ( 0.000 0.570 0.000) 0.570 5.163 ( 0.000 -0.539 0.000) 0.539 5.163 ( 0.000 0.539 0.000) 0.539 5.488 ( 0.000 -0.801 0.000) 0.801 5.488 ( 0.000 0.802 0.000) 0.802 5.701 ( 0.000 -0.177 0.000) 0.177 5.701 ( 0.000 0.177 0.000) 0.177 5.951 ( 0.000 -3.640 0.000) 3.640 5.951 ( 0.000 3.640 0.000) 3.640 5.983 ( 0.000 -0.804 0.000) 0.804 5.983 ( 0.000 0.804 0.000) 0.804 6.108 ( 0.000 -1.820 0.000) 1.820 6.108 ( 0.000 1.820 0.000) 1.820 6.245 ( 0.000 -1.042 0.000) 1.042 6.245 ( 0.000 1.042 0.000) 1.042 6.284 ( 0.000 -0.093 0.000) 0.093 6.284 ( 0.000 0.093 0.000) 0.093 6.411 ( 0.000 -0.482 0.000) 0.482 6.411 ( 0.000 0.482 0.000) 0.482 6.682 ( 0.000 -2.127 0.000) 2.127 6.682 ( 0.000 2.127 0.000) 2.127 6.771 ( 0.000 -4.582 0.000) 4.582 6.771 ( 0.000 4.582 0.000) 4.582 6.901 ( 0.000 -2.014 0.000) 2.014 6.901 ( 0.000 2.014 0.000) 2.014 6.964 ( 0.000 -1.343 0.000) 1.343 6.964 ( 0.000 1.343 0.000) 1.343 7.046 ( 0.000 -3.173 0.000) 3.173 7.046 ( 0.000 3.173 0.000) 3.173 7.109 ( 0.000 -0.253 0.000) 0.253 7.109 ( 0.000 0.253 0.000) 0.253 7.371 ( 0.000 -0.689 0.000) 0.689 7.371 ( 0.000 0.689 0.000) 0.689 7.451 ( 0.000 -0.080 0.000) 0.080 7.451 ( 0.000 0.080 0.000) 0.080 7.606 ( 0.000 -1.664 0.000) 1.664 7.606 ( 0.000 1.664 0.000) 1.664 7.855 ( 0.000 -0.314 0.000) 0.314 7.855 ( 0.000 0.314 0.000) 0.314 8.250 ( 0.000 -1.775 0.000) 1.775 8.250 ( 0.000 1.775 0.000) 1.775 8.488 ( 0.000 -2.393 0.000) 2.393 8.488 ( 0.000 2.393 0.000) 2.393 8.739 ( 0.000 -3.777 0.000) 3.777 8.739 ( 0.000 3.777 0.000) 3.777 9.128 ( 0.000 -0.828 0.000) 0.828 9.128 ( 0.000 0.828 0.000) 0.828 9.315 ( 0.000 -0.514 0.000) 0.514 9.315 ( 0.000 0.514 0.000) 0.514 9.355 ( 0.000 -0.369 0.000) 0.369 9.355 ( 0.000 0.369 0.000) 0.369 ======================= Grid point 14 (10/40) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( 0.000 -6.132 0.000) 6.132 0.900 ( 0.000 6.132 0.000) 6.132 1.061 ( 0.000 -2.212 0.000) 2.212 1.061 ( 0.000 2.212 -0.000) 2.212 1.528 ( 0.000 -1.282 0.000) 1.282 1.528 ( 0.000 1.282 0.000) 1.282 1.630 ( 0.000 -1.104 -0.000) 1.104 1.630 ( 0.000 1.104 0.000) 1.104 1.794 ( 0.000 -1.360 -0.000) 1.360 1.794 ( 0.000 1.360 0.000) 1.360 1.873 ( 0.000 -4.020 0.000) 4.020 1.873 ( 0.000 4.020 -0.000) 4.020 1.964 ( 0.000 -0.721 -0.000) 0.721 1.964 ( 0.000 0.721 0.000) 0.721 2.084 ( 0.000 -5.114 0.000) 5.114 2.084 ( 0.000 5.114 0.000) 5.114 2.177 ( -0.000 -0.615 -0.000) 0.615 2.177 ( 0.000 0.615 0.000) 0.615 2.240 ( 0.000 -0.136 -0.000) 0.136 2.240 ( 0.000 0.136 -0.000) 0.136 2.456 ( 0.000 -0.960 0.000) 0.960 2.456 ( 0.000 0.960 -0.000) 0.960 2.558 ( 0.000 -0.981 0.000) 0.981 2.558 ( 0.000 0.981 0.000) 0.981 2.612 ( -0.000 -2.397 0.000) 2.397 2.612 ( 0.000 2.397 0.000) 2.397 2.760 ( 0.000 -2.293 0.000) 2.293 2.760 ( 0.000 2.293 -0.000) 2.293 2.828 ( 0.000 -3.179 -0.000) 3.179 2.828 ( 0.000 3.179 0.000) 3.179 2.931 ( 0.000 -8.858 0.000) 8.858 2.931 ( 0.000 8.858 -0.000) 8.858 3.083 ( 0.000 -0.436 -0.000) 0.436 3.083 ( 0.000 0.436 0.000) 0.436 3.202 ( 0.000 -5.858 0.000) 5.858 3.202 ( 0.000 5.858 0.000) 5.858 3.243 ( -0.000 -6.425 -0.000) 6.425 3.243 ( -0.000 6.425 -0.000) 6.425 3.340 ( 0.000 -4.670 -0.000) 4.670 3.340 ( 0.000 4.670 0.000) 4.670 3.504 ( 0.000 -4.112 0.000) 4.112 3.504 ( 0.000 4.112 0.000) 4.112 3.580 ( -0.000 -3.092 -0.000) 3.092 3.580 ( -0.000 3.092 -0.000) 3.092 3.690 ( 0.000 -1.568 0.000) 1.568 3.690 ( 0.000 1.568 -0.000) 1.568 3.807 ( 0.000 -4.392 -0.000) 4.392 3.807 ( 0.000 4.392 0.000) 4.392 3.870 ( 0.000 -11.469 0.000) 11.469 3.870 ( -0.000 11.469 -0.000) 11.469 4.002 ( 0.000 -1.147 0.000) 1.147 4.002 ( 0.000 1.147 -0.000) 1.147 4.156 ( 0.000 -3.600 0.000) 3.600 4.156 ( -0.000 3.600 -0.000) 3.600 4.266 ( 0.000 -1.234 0.000) 1.234 4.266 ( 0.000 1.234 0.000) 1.234 4.449 ( -0.000 -0.524 0.000) 0.524 4.449 ( 0.000 0.524 0.000) 0.524 4.494 ( 0.000 -0.379 0.000) 0.379 4.494 ( 0.000 0.379 0.000) 0.379 4.570 ( 0.000 -3.172 0.000) 3.172 4.570 ( 0.000 3.172 -0.000) 3.172 4.612 ( 0.000 -0.750 0.000) 0.750 4.612 ( -0.000 0.750 0.000) 0.750 4.817 ( 0.000 -0.244 -0.000) 0.244 4.817 ( 0.000 0.244 -0.000) 0.244 5.031 ( 0.000 -5.053 0.000) 5.053 5.031 ( -0.000 5.053 0.000) 5.053 5.046 ( 0.000 -2.360 -0.000) 2.360 5.046 ( 0.000 2.360 0.000) 2.360 5.167 ( 0.000 -0.816 -0.000) 0.816 5.167 ( -0.000 0.816 0.000) 0.816 5.509 ( 0.000 -0.742 -0.000) 0.742 5.509 ( -0.000 0.742 0.000) 0.742 5.680 ( 0.000 -1.043 0.000) 1.043 5.680 ( 0.000 1.043 0.000) 1.043 5.932 ( 0.000 -3.374 0.000) 3.374 5.932 ( 0.000 3.374 0.000) 3.374 6.000 ( 0.000 -0.900 -0.000) 0.900 6.000 ( -0.000 0.900 0.000) 0.900 6.111 ( 0.000 -1.250 -0.000) 1.250 6.111 ( 0.000 1.250 0.000) 1.250 6.240 ( 0.000 -3.223 -0.000) 3.223 6.240 ( 0.000 3.223 -0.000) 3.223 6.276 ( 0.000 -0.257 0.000) 0.257 6.276 ( 0.000 0.257 0.000) 0.257 6.429 ( 0.000 -3.055 0.000) 3.055 6.429 ( 0.000 3.055 0.000) 3.055 6.647 ( 0.000 -3.342 -0.000) 3.342 6.647 ( 0.000 3.342 0.000) 3.342 6.803 ( 0.000 -2.662 -0.000) 2.662 6.803 ( 0.000 2.663 -0.000) 2.663 6.903 ( 0.000 -0.846 0.000) 0.846 6.903 ( 0.000 0.846 0.000) 0.846 6.954 ( 0.000 -3.214 0.000) 3.214 6.954 ( 0.000 3.214 0.000) 3.214 7.047 ( 0.000 -2.083 0.000) 2.083 7.047 ( 0.000 2.083 -0.000) 2.083 7.110 ( 0.000 -0.759 0.000) 0.759 7.110 ( 0.000 0.759 -0.000) 0.759 7.374 ( 0.000 -0.800 0.000) 0.800 7.374 ( 0.000 0.800 0.000) 0.800 7.448 ( 0.000 -0.232 -0.000) 0.232 7.448 ( 0.000 0.232 0.000) 0.232 7.613 ( 0.000 -2.523 0.000) 2.523 7.613 ( 0.000 2.523 0.000) 2.523 7.847 ( 0.000 -0.047 0.000) 0.047 7.847 ( 0.000 0.047 0.000) 0.047 8.280 ( 0.000 -1.034 0.000) 1.034 8.280 ( 0.000 1.034 0.000) 1.034 8.438 ( 0.000 -0.635 0.000) 0.635 8.438 ( 0.000 0.635 0.000) 0.635 8.767 ( 0.000 -0.069 -0.000) 0.069 8.767 ( 0.000 0.069 0.000) 0.069 9.116 ( 0.000 -0.900 0.000) 0.900 9.116 ( 0.000 0.900 -0.000) 0.900 9.322 ( 0.000 -0.604 0.000) 0.604 9.322 ( 0.000 0.604 0.000) 0.604 9.353 ( 0.000 -0.245 0.000) 0.245 9.353 ( 0.000 0.245 -0.000) 0.245 ======================= Grid point 27 (11/40) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.411 ( -1.793 0.000 18.877) 18.962 0.486 ( -1.739 0.000 23.239) 23.304 0.617 ( 6.209 0.000 13.473) 14.835 0.902 ( 2.522 0.000 37.828) 37.912 0.994 ( -7.416 0.000 6.991) 10.192 1.016 ( -11.355 0.000 11.946) 16.482 1.085 ( 3.150 0.000 -1.038) 3.316 1.214 ( -4.706 0.000 -1.373) 4.902 1.301 ( 6.859 0.000 -4.445) 8.173 1.619 ( -1.149 0.000 7.829) 7.912 1.792 ( 5.940 0.000 4.707) 7.578 1.807 ( -14.876 0.000 12.399) 19.366 1.931 ( 0.129 0.000 6.192) 6.193 1.943 ( 13.805 0.000 5.058) 14.703 1.991 ( -12.357 0.000 4.634) 13.197 2.037 ( 2.078 0.000 13.678) 13.835 2.189 ( 4.629 0.000 2.077) 5.073 2.208 ( -6.044 0.000 2.684) 6.613 2.225 ( -1.994 0.000 3.934) 4.411 2.379 ( 2.263 0.000 0.901) 2.436 2.442 ( -0.850 0.000 -4.678) 4.754 2.483 ( 1.480 0.000 8.406) 8.536 2.510 ( -0.762 0.000 -2.776) 2.879 2.532 ( 1.607 0.000 0.002) 1.607 2.568 ( -0.457 0.000 -0.309) 0.552 2.610 ( -0.620 0.000 -1.745) 1.852 2.656 ( 5.840 0.000 4.664) 7.474 2.700 ( -3.191 0.000 2.216) 3.885 2.813 ( -4.154 0.000 2.560) 4.880 2.830 ( 2.059 0.000 -0.373) 2.093 2.856 ( -0.988 0.000 1.558) 1.845 2.982 ( -1.555 0.000 -3.975) 4.269 3.004 ( 2.706 0.000 0.046) 2.707 3.007 ( -2.118 0.000 -0.259) 2.134 3.081 ( -1.712 0.000 1.269) 2.131 3.115 ( -0.019 0.000 1.558) 1.558 3.208 ( -1.280 0.000 4.017) 4.216 3.272 ( 2.957 0.000 -4.107) 5.061 3.407 ( 3.879 0.000 0.044) 3.879 3.484 ( -2.910 0.000 4.365) 5.246 3.487 ( -0.358 0.000 -2.479) 2.504 3.546 ( -0.549 0.000 2.353) 2.417 3.562 ( 0.043 0.000 -0.987) 0.988 3.660 ( -3.687 0.000 -1.558) 4.003 3.752 ( 6.180 0.000 -0.806) 6.232 3.767 ( 2.304 0.000 2.829) 3.649 3.776 ( -3.895 0.000 1.940) 4.351 3.847 ( 1.845 0.000 1.065) 2.131 3.870 ( -4.933 0.000 2.528) 5.543 3.978 ( 8.204 0.000 -1.525) 8.344 3.991 ( -2.803 0.000 1.603) 3.229 4.012 ( -1.187 0.000 -0.932) 1.509 4.131 ( 3.622 0.000 1.417) 3.889 4.201 ( -0.802 0.000 -5.641) 5.698 4.291 ( -1.329 0.000 0.865) 1.586 4.337 ( 1.219 0.000 -5.664) 5.794 4.417 ( 0.501 0.000 -5.571) 5.593 4.462 ( 1.202 0.000 -0.882) 1.491 4.509 ( -0.903 0.000 -1.214) 1.513 4.535 ( 0.632 0.000 -4.072) 4.121 4.600 ( -0.245 0.000 -0.992) 1.022 4.753 ( 0.607 0.000 2.585) 2.655 4.757 ( -1.755 0.000 -3.584) 3.991 4.788 ( 3.002 0.000 -2.179) 3.709 4.885 ( -3.519 0.000 -5.012) 6.124 4.903 ( 0.280 0.000 -6.520) 6.526 4.925 ( 0.037 0.000 -1.700) 1.701 4.993 ( 5.043 0.000 -1.102) 5.162 5.132 ( 0.335 0.000 0.782) 0.851 5.258 ( 1.145 0.000 -3.030) 3.239 5.307 ( -3.731 0.000 -6.948) 7.886 5.495 ( -1.280 0.000 4.141) 4.334 5.524 ( 0.049 0.000 1.981) 1.981 5.539 ( 0.420 0.000 3.359) 3.385 5.606 ( -1.135 0.000 6.006) 6.113 5.680 ( -1.774 0.000 1.387) 2.252 5.693 ( -2.545 0.000 0.250) 2.557 5.804 ( 0.786 0.000 -5.821) 5.874 5.843 ( -3.384 0.000 5.130) 6.146 6.000 ( 0.501 0.000 -1.038) 1.153 6.034 ( 1.233 0.000 -0.999) 1.587 6.154 ( -3.493 0.000 1.850) 3.953 6.174 ( 4.558 0.000 0.533) 4.589 6.214 ( -1.476 0.000 -1.808) 2.334 6.334 ( -1.122 0.000 6.285) 6.384 6.345 ( 1.519 0.000 -2.772) 3.161 6.399 ( 0.328 0.000 -4.451) 4.463 6.483 ( -2.965 0.000 -0.411) 2.994 6.544 ( 1.423 0.000 -1.192) 1.856 6.550 ( 3.376 0.000 -1.545) 3.713 6.550 ( 4.616 0.000 -1.805) 4.957 6.674 ( -0.918 0.000 -2.413) 2.581 6.728 ( 2.836 0.000 5.829) 6.482 6.924 ( 0.356 0.000 -2.673) 2.697 6.984 ( 1.746 0.000 -0.407) 1.793 7.020 ( -0.308 0.000 0.847) 0.901 7.035 ( 1.728 0.000 0.176) 1.736 7.083 ( -1.977 0.000 -5.940) 6.260 7.165 ( -0.047 0.000 -0.628) 0.629 7.208 ( -0.740 0.000 -0.813) 1.100 7.467 ( -2.984 0.000 4.991) 5.815 7.526 ( -0.117 0.000 6.153) 6.154 7.559 ( 0.571 0.000 0.453) 0.728 7.595 ( -1.245 0.000 12.891) 12.951 7.828 ( -0.705 0.000 -1.246) 1.432 7.849 ( -0.902 0.000 -0.896) 1.271 7.870 ( 0.708 0.000 -1.169) 1.367 7.920 ( 1.659 0.000 0.419) 1.711 8.066 ( -1.430 0.000 16.460) 16.522 8.325 ( -2.022 0.000 -0.574) 2.102 8.369 ( 1.761 0.000 0.036) 1.761 8.518 ( -5.505 0.000 -4.487) 7.102 8.804 ( 8.277 0.000 -4.854) 9.595 8.952 ( 0.303 0.000 -4.779) 4.789 8.973 ( 0.886 0.000 -4.033) 4.129 8.998 ( -1.201 0.000 -13.837) 13.889 9.310 ( 0.281 0.000 -0.555) 0.622 9.318 ( -0.191 0.000 -0.058) 0.199 9.426 ( 4.137 0.000 0.104) 4.139 9.872 ( -11.145 0.000 -6.627) 12.966 ======================= Grid point 28 (12/40) ======================= q-point: (-0.50 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.340 ( -3.985 0.000 14.668) 15.199 0.602 ( -8.290 0.000 15.669) 17.727 0.606 ( -16.232 0.000 12.681) 20.598 0.719 ( 14.234 0.000 15.315) 20.908 1.074 ( 5.320 0.000 2.567) 5.907 1.158 ( -16.164 0.000 19.050) 24.983 1.183 ( 3.352 0.000 6.783) 7.566 1.282 ( -4.858 0.000 -4.341) 6.515 1.409 ( 1.670 0.000 13.090) 13.196 1.474 ( 11.170 0.000 12.197) 16.539 1.733 ( -3.880 0.000 2.605) 4.673 1.778 ( 8.191 0.000 11.501) 14.120 1.893 ( -13.300 0.000 2.161) 13.474 1.944 ( -13.203 0.000 0.242) 13.205 1.946 ( 2.447 0.000 5.534) 6.051 2.092 ( 9.265 0.000 6.279) 11.192 2.150 ( -4.308 0.000 6.784) 8.037 2.196 ( 1.696 0.000 7.034) 7.236 2.210 ( 0.667 0.000 2.050) 2.156 2.430 ( 3.228 0.000 -3.644) 4.868 2.448 ( 2.257 0.000 0.980) 2.461 2.471 ( -4.116 0.000 -2.237) 4.685 2.536 ( 0.800 0.000 1.824) 1.991 2.561 ( -2.341 0.000 -4.514) 5.085 2.602 ( -4.462 0.000 -2.920) 5.332 2.608 ( -0.214 0.000 1.187) 1.206 2.675 ( 3.588 0.000 2.721) 4.504 2.712 ( -0.591 0.000 1.691) 1.791 2.820 ( -2.235 0.000 -3.534) 4.181 2.846 ( -6.210 0.000 4.109) 7.446 2.889 ( 1.667 0.000 2.927) 3.368 2.954 ( 9.149 0.000 7.274) 11.689 2.969 ( -0.386 0.000 -0.322) 0.502 3.031 ( -1.221 0.000 -2.566) 2.842 3.050 ( -0.573 0.000 1.639) 1.737 3.121 ( 0.849 0.000 1.546) 1.764 3.200 ( -0.641 0.000 3.679) 3.734 3.330 ( 0.997 0.000 -2.332) 2.536 3.380 ( -6.065 0.000 -0.950) 6.139 3.491 ( 1.819 0.000 1.978) 2.688 3.518 ( 1.933 0.000 -2.428) 3.104 3.523 ( -0.279 0.000 3.716) 3.727 3.544 ( 0.382 0.000 -0.521) 0.647 3.640 ( 1.417 0.000 -1.966) 2.423 3.677 ( 1.961 0.000 1.211) 2.304 3.732 ( -3.963 0.000 4.262) 5.820 3.785 ( -2.174 0.000 0.211) 2.185 3.858 ( -3.629 0.000 -1.098) 3.792 3.909 ( 5.414 0.000 1.815) 5.711 3.927 ( -1.143 0.000 0.346) 1.194 3.973 ( 0.118 0.000 -1.544) 1.549 4.026 ( -0.646 0.000 -0.541) 0.843 4.202 ( -5.234 0.000 0.903) 5.311 4.259 ( 3.459 0.000 1.643) 3.829 4.288 ( 0.386 0.000 -5.647) 5.660 4.322 ( 0.670 0.000 -6.713) 6.746 4.441 ( 0.440 0.000 -4.592) 4.613 4.456 ( -0.794 0.000 -1.630) 1.813 4.511 ( 1.034 0.000 -0.344) 1.090 4.516 ( 1.452 0.000 -4.624) 4.847 4.615 ( 0.089 0.000 -3.206) 3.207 4.737 ( 1.247 0.000 -2.701) 2.975 4.739 ( -0.620 0.000 -1.471) 1.596 4.828 ( 2.409 0.000 5.558) 6.057 4.830 ( -2.879 0.000 -3.417) 4.469 4.854 ( 3.260 0.000 -4.882) 5.870 4.946 ( 0.745 0.000 -3.360) 3.442 5.016 ( -2.871 0.000 -3.820) 4.778 5.143 ( -0.546 0.000 0.748) 0.926 5.220 ( 0.954 0.000 -2.351) 2.537 5.320 ( 3.799 0.000 -5.425) 6.623 5.471 ( -0.688 0.000 4.622) 4.673 5.475 ( -0.840 0.000 3.903) 3.992 5.587 ( -1.244 0.000 0.745) 1.450 5.606 ( -0.678 0.000 6.168) 6.206 5.691 ( 1.561 0.000 2.486) 2.935 5.702 ( 1.457 0.000 0.147) 1.464 5.803 ( 0.831 0.000 -5.832) 5.891 5.840 ( 0.674 0.000 5.202) 5.245 6.001 ( -0.816 0.000 -1.158) 1.416 6.005 ( -0.078 0.000 -0.862) 0.865 6.143 ( -0.129 0.000 2.514) 2.518 6.230 ( 1.748 0.000 -1.312) 2.186 6.312 ( 2.158 0.000 1.388) 2.566 6.353 ( -1.011 0.000 -3.157) 3.314 6.358 ( -0.865 0.000 3.980) 4.073 6.387 ( 1.207 0.000 -4.600) 4.756 6.463 ( 3.741 0.000 -3.113) 4.867 6.538 ( -0.306 0.000 -1.623) 1.652 6.570 ( -0.473 0.000 -0.297) 0.559 6.600 ( -5.618 0.000 -2.693) 6.231 6.660 ( 1.724 0.000 -2.123) 2.734 6.784 ( -8.431 0.000 -10.092) 13.150 6.900 ( 3.366 0.000 -1.574) 3.716 6.925 ( 0.315 0.000 -0.904) 0.957 6.994 ( -0.451 0.000 0.307) 0.546 7.104 ( -2.740 0.000 -0.960) 2.904 7.106 ( 2.248 0.000 -4.121) 4.694 7.142 ( 1.778 0.000 0.320) 1.807 7.193 ( 0.974 0.000 -0.384) 1.047 7.477 ( 1.862 0.000 9.093) 9.282 7.538 ( -2.310 0.000 0.887) 2.474 7.548 ( -1.258 0.000 5.662) 5.800 7.571 ( -1.219 0.000 8.194) 8.284 7.805 ( 0.630 0.000 -0.547) 0.835 7.843 ( 0.664 0.000 -0.623) 0.911 7.880 ( -0.035 0.000 -1.633) 1.634 7.949 ( -1.219 0.000 -0.358) 1.271 8.183 ( -6.453 0.000 13.670) 15.117 8.296 ( 1.126 0.000 0.318) 1.170 8.309 ( 5.136 0.000 16.334) 17.123 8.390 ( -0.708 0.000 -0.613) 0.937 8.879 ( -4.732 0.000 -13.726) 14.519 8.942 ( 0.895 0.000 -5.022) 5.101 8.984 ( 0.361 0.000 -3.706) 3.723 8.993 ( 6.397 0.000 -13.368) 14.820 9.298 ( 0.079 0.000 -0.981) 0.984 9.328 ( 0.013 0.000 0.287) 0.288 9.466 ( -10.302 0.000 3.188) 10.784 9.642 ( 14.635 0.000 5.732) 15.718 ======================= Grid point 29 (13/40) ======================= q-point: ( 0.00 0.12 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.492 ( -4.827 4.072 16.305) 17.485 0.704 ( 2.944 18.819 9.788) 21.416 0.790 ( 4.871 14.263 12.756) 19.745 1.030 ( -5.097 8.153 10.999) 14.609 1.064 ( -5.418 6.914 4.198) 9.735 1.106 ( 8.197 8.108 10.101) 15.328 1.163 ( -6.311 7.584 11.507) 15.158 1.213 ( -3.529 7.418 6.920) 10.740 1.369 ( -1.149 4.812 0.457) 4.969 1.660 ( -3.647 1.315 3.756) 5.398 1.746 ( 2.541 0.595 10.239) 10.567 1.837 ( -1.088 1.000 5.302) 5.505 1.968 ( -0.179 3.041 3.561) 4.687 1.982 ( 5.932 3.577 8.010) 10.589 2.020 ( -8.317 2.445 5.200) 10.108 2.093 ( -0.457 4.519 8.252) 9.420 2.129 ( -1.588 -0.259 2.611) 3.066 2.229 ( 1.085 1.192 4.476) 4.757 2.315 ( -4.752 3.914 0.230) 6.161 2.367 ( 2.517 -1.965 -0.676) 3.264 2.443 ( -0.451 -0.123 -2.168) 2.218 2.461 ( -2.367 -1.850 1.545) 3.378 2.494 ( 2.767 0.675 6.085) 6.719 2.517 ( 4.218 0.392 0.677) 4.290 2.573 ( -2.859 0.422 -3.531) 4.563 2.603 ( 1.374 -1.470 2.938) 3.561 2.655 ( -0.616 -1.587 2.307) 2.867 2.691 ( 3.265 0.300 2.265) 3.985 2.783 ( -0.823 -5.398 1.474) 5.655 2.807 ( -0.769 -3.305 1.382) 3.664 2.833 ( -1.283 0.794 2.721) 3.112 2.951 ( 1.132 -1.496 -2.829) 3.394 2.976 ( -2.462 -2.204 -0.010) 3.304 3.004 ( 0.828 0.492 -1.053) 1.427 3.043 ( -1.522 -1.815 0.281) 2.385 3.165 ( -0.883 1.219 2.598) 3.002 3.228 ( -2.369 1.915 1.158) 3.259 3.292 ( 1.438 1.947 -5.467) 5.979 3.350 ( 3.841 -3.463 0.786) 5.231 3.470 ( -0.607 -0.761 -1.369) 1.680 3.534 ( 1.055 0.920 1.464) 2.025 3.556 ( -2.475 3.913 2.691) 5.356 3.608 ( 1.574 2.824 0.127) 3.236 3.650 ( -1.720 -1.936 -1.424) 2.955 3.720 ( 1.757 -3.520 0.650) 3.987 3.773 ( -4.202 1.009 -0.308) 4.332 3.838 ( 2.231 1.377 1.591) 3.067 3.851 ( 2.085 2.665 -0.206) 3.390 3.901 ( -1.802 1.811 2.970) 3.918 3.972 ( 4.689 1.371 1.494) 5.108 4.013 ( -3.536 0.623 0.091) 3.592 4.045 ( -3.252 0.220 -3.649) 4.893 4.118 ( 5.581 -1.277 -2.065) 6.086 4.229 ( -2.068 2.268 -4.614) 5.542 4.283 ( 1.744 -0.078 -0.960) 1.992 4.320 ( 0.858 -1.913 -2.886) 3.568 4.389 ( -0.637 -1.473 -3.884) 4.202 4.451 ( 1.784 -1.361 -1.185) 2.538 4.522 ( 0.796 -0.209 -2.182) 2.331 4.531 ( -1.398 0.088 -2.959) 3.274 4.598 ( 0.575 -0.424 -1.216) 1.410 4.716 ( 0.511 -2.678 -4.488) 5.251 4.769 ( -1.414 -0.233 -0.450) 1.502 4.781 ( 2.267 -0.587 -2.144) 3.175 4.810 ( -2.088 -3.336 0.490) 3.966 4.851 ( -0.992 -4.391 -4.786) 6.570 4.933 ( 2.830 -2.256 -4.002) 5.396 5.005 ( 1.373 1.560 -1.398) 2.504 5.135 ( 0.685 -0.379 0.714) 1.060 5.223 ( -0.452 -3.406 -2.446) 4.218 5.263 ( -1.455 -3.426 -5.914) 6.988 5.455 ( -0.872 -3.479 4.595) 5.829 5.509 ( 2.589 -1.013 3.553) 4.511 5.530 ( -3.057 0.322 2.851) 4.192 5.640 ( -1.066 1.678 3.523) 4.045 5.698 ( 0.242 2.159 3.311) 3.960 5.732 ( -2.004 2.846 -0.843) 3.582 5.776 ( 0.435 2.256 0.240) 2.310 5.919 ( -0.791 3.541 -0.327) 3.643 6.014 ( 0.389 0.618 -1.675) 1.828 6.053 ( 0.354 0.864 -1.519) 1.783 6.152 ( 4.015 -0.692 0.221) 4.080 6.180 ( -1.214 1.843 2.614) 3.421 6.241 ( -2.455 2.817 -0.785) 3.818 6.333 ( -0.435 0.289 3.056) 3.100 6.358 ( 1.356 0.574 -1.405) 2.035 6.403 ( 2.444 -1.398 -1.323) 3.111 6.461 ( -2.308 -1.420 2.136) 3.450 6.522 ( 2.200 3.246 -1.400) 4.164 6.563 ( -1.211 -0.736 -0.331) 1.455 6.612 ( -0.626 1.595 0.778) 1.882 6.642 ( 0.183 -0.819 -0.920) 1.246 6.804 ( 1.134 3.220 -4.160) 5.382 6.899 ( 0.093 -2.192 -1.241) 2.521 6.985 ( 2.726 -0.543 1.462) 3.140 7.029 ( -2.105 0.821 -2.176) 3.137 7.039 ( 0.942 1.131 -1.509) 2.108 7.115 ( 0.629 1.265 -3.556) 3.826 7.176 ( 0.355 1.333 -1.181) 1.815 7.217 ( -0.636 0.589 -0.162) 0.882 7.476 ( -1.656 -1.574 6.243) 6.648 7.557 ( -0.421 1.449 6.212) 6.392 7.569 ( -1.002 0.049 6.189) 6.269 7.599 ( 0.459 3.069 -1.345) 3.382 7.788 ( -1.261 -4.018 -0.327) 4.224 7.837 ( 0.135 -2.030 -0.954) 2.247 7.860 ( 0.289 -0.907 -0.280) 0.992 7.898 ( 1.127 -1.241 0.137) 1.681 8.065 ( -0.182 0.411 12.859) 12.867 8.310 ( -1.984 -1.523 -0.298) 2.519 8.365 ( 1.537 -0.233 -0.244) 1.574 8.528 ( -9.211 0.528 -4.326) 10.190 8.691 ( 10.212 -8.415 0.213) 13.234 8.924 ( 0.482 -3.389 -8.804) 9.447 8.980 ( 0.471 0.816 -4.686) 4.780 9.011 ( -0.293 1.352 -9.430) 9.531 9.308 ( 0.931 -0.390 -0.118) 1.016 9.316 ( -0.586 0.039 -1.439) 1.554 9.409 ( 3.139 -1.639 -0.239) 3.549 9.616 ( -6.043 -14.938 5.671) 17.083 ======================= Grid point 30 (14/40) ======================= q-point: (-0.50 0.12 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.579 ( 3.447 11.797 0.591) 12.305 0.696 ( -14.592 8.847 8.531) 19.078 0.785 ( 6.586 15.558 12.881) 21.245 0.832 ( -5.880 13.810 10.959) 18.585 1.095 ( -1.270 3.649 13.810) 14.340 1.176 ( 1.060 5.295 8.692) 10.233 1.249 ( 4.384 0.919 3.156) 5.479 1.312 ( -6.031 1.339 1.495) 6.357 1.449 ( -10.368 5.138 5.586) 12.849 1.566 ( 16.770 10.881 17.865) 26.810 1.766 ( -0.251 2.978 5.490) 6.251 1.829 ( -5.756 3.313 7.079) 9.706 1.875 ( -5.810 5.276 5.701) 9.700 1.953 ( 0.574 2.779 4.243) 5.105 2.049 ( -9.750 5.341 1.549) 11.224 2.113 ( 7.968 1.482 6.522) 10.402 2.164 ( -1.151 2.226 7.770) 8.164 2.185 ( -0.903 -0.891 2.476) 2.782 2.219 ( 2.701 0.421 4.317) 5.109 2.393 ( 1.202 -3.277 2.356) 4.211 2.439 ( -0.768 -1.253 -4.668) 4.894 2.454 ( 0.813 -3.976 -1.242) 4.244 2.516 ( -1.839 -2.599 -0.265) 3.195 2.556 ( -2.766 -0.022 -3.064) 4.128 2.560 ( 0.351 -0.687 2.460) 2.578 2.609 ( 0.673 1.062 -2.125) 2.469 2.662 ( 1.758 -1.587 0.953) 2.553 2.706 ( -4.307 -1.286 0.899) 4.584 2.791 ( -0.287 -1.771 0.816) 1.971 2.830 ( 0.371 -2.607 2.033) 3.327 2.869 ( -2.004 -1.899 4.214) 5.038 2.919 ( 0.366 -0.672 1.526) 1.707 2.986 ( 1.746 0.286 -0.464) 1.829 3.040 ( 0.757 -0.150 1.036) 1.292 3.054 ( 1.177 1.048 -0.009) 1.577 3.140 ( -0.639 -1.286 2.345) 2.749 3.181 ( 1.930 1.253 1.970) 3.029 3.297 ( -0.018 -2.277 -3.068) 3.821 3.430 ( -6.110 2.566 -1.234) 6.740 3.471 ( 1.968 0.223 1.147) 2.289 3.492 ( 1.184 -0.492 -0.895) 1.564 3.572 ( 2.158 1.349 0.908) 2.702 3.583 ( -2.247 3.771 0.264) 4.398 3.648 ( 1.781 -0.186 0.014) 1.791 3.699 ( 2.506 2.654 -0.267) 3.660 3.737 ( -1.950 -0.475 2.243) 3.010 3.780 ( -3.200 -1.267 0.510) 3.480 3.848 ( -0.173 -0.731 0.593) 0.958 3.925 ( 0.193 0.504 -0.627) 0.827 3.978 ( 1.220 0.921 0.032) 1.529 4.019 ( 1.542 5.685 -0.084) 5.891 4.061 ( -1.161 3.076 0.245) 3.297 4.154 ( -2.589 -3.858 -1.639) 4.926 4.224 ( 2.387 -1.279 -4.178) 4.979 4.305 ( 1.264 -0.057 -3.207) 3.448 4.318 ( -1.478 -0.294 -3.042) 3.394 4.405 ( 0.970 -1.574 -1.674) 2.494 4.455 ( -1.777 -2.897 -3.080) 4.586 4.501 ( 1.121 1.069 -1.129) 1.917 4.544 ( 1.440 0.483 -2.564) 2.980 4.597 ( -0.118 -1.493 -2.283) 2.730 4.665 ( 0.778 -3.985 -3.591) 5.421 4.745 ( 1.187 -0.288 -2.580) 2.855 4.808 ( 0.875 -2.220 0.222) 2.396 4.811 ( -1.722 -2.370 -1.372) 3.235 4.847 ( 3.677 -0.984 -1.741) 4.185 4.921 ( -1.951 -2.012 -2.947) 4.067 5.032 ( -0.759 1.417 -3.130) 3.519 5.128 ( -0.819 -1.579 0.845) 1.969 5.198 ( 1.154 -2.169 -2.292) 3.360 5.287 ( 2.770 -3.086 -5.192) 6.645 5.448 ( -0.551 -2.708 4.196) 5.024 5.479 ( -1.406 0.687 3.993) 4.289 5.577 ( -0.019 -0.650 2.437) 2.522 5.618 ( 0.090 1.058 3.040) 3.220 5.697 ( -0.450 1.590 2.084) 2.659 5.734 ( 0.782 1.409 -0.124) 1.616 5.795 ( 0.258 3.192 1.007) 3.357 5.915 ( 0.588 4.177 0.194) 4.223 6.009 ( -0.092 0.752 -1.603) 1.773 6.037 ( -0.067 1.961 -1.036) 2.219 6.168 ( -1.127 0.641 1.519) 1.997 6.225 ( 0.171 -0.157 -1.483) 1.501 6.274 ( 3.758 -2.731 0.053) 4.646 6.310 ( -3.446 -0.758 -0.958) 3.656 6.377 ( -2.594 0.139 3.142) 4.077 6.425 ( 4.077 -1.637 -2.053) 4.850 6.436 ( -1.880 5.210 -2.190) 5.956 6.488 ( -1.387 -3.920 -0.377) 4.175 6.588 ( 1.587 1.770 1.274) 2.697 6.595 ( -0.440 -0.672 1.124) 1.382 6.655 ( -0.130 1.116 -0.232) 1.148 6.822 ( 0.082 0.269 -4.695) 4.704 6.902 ( 0.263 -1.907 -0.604) 2.018 6.946 ( -1.229 2.514 -3.438) 4.433 7.007 ( 0.156 0.694 -1.640) 1.788 7.101 ( 2.553 -0.377 -1.825) 3.161 7.129 ( -2.991 0.806 -0.992) 3.253 7.152 ( 1.070 1.650 -1.723) 2.615 7.210 ( 0.792 1.310 -0.411) 1.584 7.489 ( -0.018 -1.314 9.045) 9.140 7.539 ( -2.370 -2.429 9.965) 10.527 7.578 ( 0.808 3.393 -0.823) 3.583 7.584 ( -0.510 3.676 -1.505) 4.005 7.767 ( 0.755 -3.755 0.312) 3.843 7.842 ( 0.534 -0.059 -1.215) 1.328 7.865 ( -0.117 -2.241 -0.847) 2.399 7.915 ( -1.093 -2.392 0.040) 2.631 8.175 ( -7.697 -0.630 9.920) 12.572 8.291 ( 2.417 -1.463 10.028) 10.419 8.297 ( 5.596 0.275 3.869) 6.808 8.385 ( -0.476 -0.342 -0.596) 0.836 8.822 ( -6.131 -4.381 -11.030) 13.359 8.892 ( 4.899 -4.932 -8.382) 10.889 8.991 ( 0.651 0.637 -4.364) 4.458 9.004 ( 3.098 1.248 -8.683) 9.303 9.300 ( -0.075 0.104 -1.421) 1.427 9.324 ( 0.214 -0.334 -0.430) 0.585 9.428 ( -5.994 -3.124 2.317) 7.145 9.539 ( 6.875 -7.523 4.467) 11.128 ======================= Grid point 31 (15/40) ======================= q-point: ( 0.00 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.630 ( -3.484 9.407 11.046) 14.921 0.914 ( 1.321 4.293 -1.536) 4.747 1.088 ( 2.882 2.232 2.792) 4.592 1.130 ( 0.940 15.810 9.860) 18.656 1.208 ( 1.115 6.432 4.859) 8.138 1.224 ( -3.419 9.960 4.151) 11.319 1.417 ( -5.877 12.098 10.257) 16.915 1.495 ( -3.707 8.253 5.209) 10.439 1.544 ( 1.322 15.689 11.579) 19.544 1.609 ( -0.551 2.969 7.316) 7.915 1.856 ( -1.568 6.554 4.455) 8.079 1.882 ( 4.409 3.502 3.088) 6.422 2.016 ( -1.263 1.132 0.914) 1.927 2.063 ( -3.018 3.413 3.564) 5.785 2.075 ( -2.724 4.962 7.497) 9.394 2.113 ( 1.032 1.112 1.503) 2.136 2.214 ( -1.014 -1.023 2.587) 2.961 2.261 ( -1.101 3.624 1.171) 3.964 2.295 ( -2.505 -2.510 -1.587) 3.885 2.340 ( 2.729 1.742 2.120) 3.870 2.418 ( -1.936 -4.076 3.094) 5.471 2.459 ( 3.484 -1.757 4.113) 5.669 2.481 ( -3.415 -0.267 2.661) 4.338 2.512 ( -1.436 -5.514 0.115) 5.699 2.529 ( 1.956 -0.530 -1.417) 2.473 2.598 ( 0.820 -2.335 2.158) 3.283 2.659 ( -1.918 5.536 -1.636) 6.083 2.692 ( 3.337 0.364 0.618) 3.414 2.756 ( -0.418 1.872 1.386) 2.367 2.791 ( 4.076 5.822 5.828) 9.191 2.858 ( -3.260 1.720 2.192) 4.289 2.920 ( 1.923 -1.383 -1.963) 3.077 2.952 ( 0.273 -0.579 -1.379) 1.520 3.027 ( 0.012 0.975 0.163) 0.988 3.046 ( -2.390 2.523 -0.726) 3.551 3.148 ( -2.808 -1.900 0.556) 3.436 3.231 ( -0.817 -0.464 1.018) 1.385 3.298 ( 2.856 -2.416 0.553) 3.781 3.352 ( -0.103 2.793 -6.560) 7.131 3.457 ( 1.029 -1.198 0.299) 1.608 3.543 ( 1.182 -3.016 -2.582) 4.143 3.556 ( 0.382 -2.839 0.483) 2.905 3.604 ( -1.071 -1.113 0.512) 1.627 3.649 ( -1.921 -1.180 0.852) 2.410 3.663 ( 0.638 1.070 -0.968) 1.578 3.777 ( 0.611 -1.051 -1.763) 2.141 3.834 ( -2.106 -1.963 -1.302) 3.160 3.883 ( 2.311 -0.041 2.008) 3.062 3.929 ( -1.287 -0.790 -0.387) 1.558 3.973 ( 0.379 -3.013 -0.435) 3.068 4.031 ( 1.925 4.354 3.266) 5.774 4.038 ( -1.783 1.354 -0.054) 2.239 4.106 ( 0.421 -0.841 -0.459) 1.047 4.226 ( 1.357 -4.665 -0.552) 4.890 4.277 ( -1.085 0.829 -2.511) 2.858 4.306 ( 1.099 -0.783 -0.386) 1.404 4.364 ( -0.278 0.496 -0.787) 0.970 4.438 ( 0.791 0.473 -1.933) 2.142 4.491 ( 0.049 -2.502 -3.384) 4.208 4.541 ( -0.484 -0.382 -1.316) 1.453 4.571 ( -0.077 -1.262 -2.842) 3.110 4.660 ( 1.963 -4.583 -3.038) 5.839 4.710 ( -0.338 -3.113 -3.707) 4.852 4.754 ( -0.862 -2.667 -2.993) 4.101 4.781 ( 0.875 -0.627 0.615) 1.240 4.808 ( -0.953 -0.098 -1.582) 1.850 4.892 ( 1.224 -0.798 0.605) 1.581 5.022 ( -0.040 -0.094 -2.275) 2.277 5.109 ( 1.403 -2.094 0.995) 2.710 5.155 ( -1.192 -3.139 -2.500) 4.187 5.198 ( 0.261 -2.948 -3.510) 4.591 5.373 ( -0.254 -4.866 4.053) 6.338 5.508 ( 1.548 0.777 4.041) 4.397 5.539 ( -2.294 0.505 3.107) 3.894 5.667 ( -1.496 1.297 1.307) 2.372 5.738 ( 0.922 1.423 5.139) 5.412 5.786 ( -0.561 3.097 -2.365) 3.937 5.870 ( 0.354 5.796 0.883) 5.873 5.981 ( -0.149 3.039 -0.273) 3.055 6.003 ( -0.589 -1.340 -1.825) 2.339 6.050 ( 0.757 -0.755 -0.804) 1.337 6.165 ( 3.323 1.117 0.615) 3.559 6.209 ( -3.014 1.939 2.367) 4.295 6.287 ( 0.925 -2.732 1.056) 3.072 6.332 ( -1.866 2.179 0.377) 2.894 6.357 ( 0.732 0.050 2.946) 3.036 6.400 ( -0.746 0.718 -1.778) 2.057 6.467 ( -0.094 1.391 0.646) 1.537 6.512 ( -0.808 -0.611 3.392) 3.540 6.591 ( 1.150 -0.373 0.090) 1.213 6.627 ( 0.351 4.759 -2.564) 5.417 6.701 ( -0.306 3.068 -1.677) 3.510 6.819 ( 0.163 0.426 -3.731) 3.759 6.870 ( -0.645 -0.346 0.822) 1.101 6.966 ( 1.810 -1.508 0.561) 2.422 7.022 ( 0.868 -1.071 -0.195) 1.392 7.064 ( -2.668 0.626 -1.653) 3.200 7.113 ( 1.335 -1.209 -2.021) 2.707 7.199 ( 1.586 0.187 -1.078) 1.927 7.219 ( -1.194 -0.539 1.117) 1.722 7.427 ( -0.933 -2.556 6.707) 7.238 7.497 ( -1.517 -3.467 10.704) 11.353 7.604 ( -0.353 -1.002 1.880) 2.159 7.626 ( -0.236 -1.177 1.683) 2.067 7.703 ( -0.875 -4.210 0.438) 4.322 7.759 ( 0.387 -4.869 0.152) 4.887 7.854 ( 0.319 0.013 -0.279) 0.424 7.881 ( 0.423 -0.881 -0.112) 0.984 8.098 ( 1.298 2.935 3.716) 4.910 8.272 ( -1.931 -2.059 -0.403) 2.851 8.370 ( 1.061 0.940 -1.341) 1.951 8.500 ( -8.756 -2.922 -3.904) 10.023 8.610 ( 9.762 0.190 -2.865) 10.175 8.843 ( 0.497 -4.538 -7.831) 9.065 9.003 ( 0.342 1.458 -5.789) 5.979 9.036 ( 0.311 1.128 -7.853) 7.940 9.298 ( 1.073 -0.528 -1.011) 1.566 9.317 ( -0.227 0.016 -2.282) 2.293 9.370 ( 1.814 -2.205 -0.652) 2.929 9.433 ( -2.135 -5.490 2.039) 6.233 ======================= Grid point 32 (16/40) ======================= q-point: (-0.50 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.681 ( 2.384 4.244 -0.060) 4.868 0.889 ( -2.950 8.752 4.598) 10.317 1.077 ( 0.689 7.454 1.661) 7.668 1.163 ( -4.080 4.050 4.450) 7.269 1.186 ( -4.680 18.470 9.273) 21.190 1.249 ( -2.743 2.397 2.721) 4.547 1.351 ( 4.025 9.779 10.316) 14.773 1.370 ( 1.908 11.776 16.110) 20.046 1.629 ( 1.174 9.605 6.230) 11.509 1.711 ( -6.404 1.715 3.192) 7.358 1.859 ( 0.582 5.789 5.512) 8.015 1.942 ( -0.631 5.962 1.217) 6.118 2.016 ( -3.440 3.811 4.336) 6.720 2.066 ( 1.719 10.712 4.179) 11.626 2.126 ( 6.077 1.723 2.059) 6.644 2.154 ( -2.205 2.588 4.519) 5.655 2.173 ( -0.284 2.295 3.614) 4.291 2.200 ( 2.052 -1.740 5.823) 6.415 2.250 ( -3.778 5.454 1.663) 6.840 2.332 ( -2.581 -2.063 4.700) 5.745 2.373 ( 1.592 -2.140 2.215) 3.467 2.412 ( 0.791 -1.063 0.264) 1.351 2.443 ( -1.320 -2.412 -0.224) 2.759 2.519 ( -0.220 -6.375 3.278) 7.171 2.580 ( -1.908 1.227 -2.930) 3.705 2.585 ( 1.610 -3.235 -2.639) 4.475 2.642 ( -0.154 1.552 0.664) 1.695 2.712 ( -3.116 -1.073 -0.367) 3.316 2.743 ( -0.188 1.750 2.029) 2.685 2.800 ( 0.905 -0.814 1.569) 1.986 2.885 ( -1.410 2.749 2.424) 3.927 2.912 ( -0.353 -0.002 -3.087) 3.107 2.989 ( -1.110 0.509 -0.317) 1.261 3.063 ( -0.116 0.917 -0.967) 1.338 3.068 ( 0.154 -0.267 1.279) 1.315 3.102 ( 5.121 1.980 2.466) 6.018 3.223 ( -0.043 1.170 2.109) 2.412 3.272 ( -0.873 -0.118 -4.540) 4.625 3.436 ( -3.595 -2.690 -1.749) 4.819 3.441 ( 2.128 -1.206 -0.719) 2.550 3.542 ( 1.127 -0.053 -0.797) 1.381 3.568 ( -1.394 -0.322 -3.090) 3.405 3.597 ( 1.459 -3.017 1.518) 3.679 3.658 ( -0.611 2.635 0.413) 2.737 3.678 ( 4.081 -3.475 0.807) 5.420 3.737 ( -4.150 -0.774 -2.086) 4.709 3.772 ( 1.599 0.397 2.331) 2.855 3.830 ( -0.126 -1.107 1.667) 2.006 3.948 ( -1.672 1.205 -0.048) 2.061 3.987 ( 1.752 -0.698 0.193) 1.896 4.023 ( 0.017 -1.587 -1.602) 2.255 4.096 ( -0.242 -3.700 -0.079) 3.709 4.131 ( -0.868 3.274 2.669) 4.313 4.211 ( -0.186 -0.667 -6.183) 6.221 4.283 ( 0.856 -4.003 0.672) 4.148 4.324 ( -0.408 2.245 -2.341) 3.269 4.397 ( 1.679 0.779 -0.130) 1.855 4.408 ( -2.371 -0.866 -1.441) 2.906 4.498 ( 0.776 -1.552 -1.488) 2.286 4.505 ( 2.150 -3.234 -2.140) 4.434 4.565 ( 0.581 -1.467 -2.163) 2.678 4.637 ( -1.800 0.041 -3.400) 3.847 4.705 ( 2.111 -4.866 -3.218) 6.204 4.732 ( 0.349 -3.369 -2.341) 4.117 4.796 ( -0.130 0.155 -0.310) 0.370 4.826 ( 1.560 -0.990 -2.309) 2.957 4.894 ( -1.694 -0.066 2.004) 2.625 5.051 ( 1.811 -0.183 -2.572) 3.151 5.088 ( -2.686 -2.040 -0.269) 3.384 5.144 ( 1.567 -3.186 -1.739) 3.953 5.222 ( 0.911 -3.093 -3.157) 4.512 5.371 ( -0.779 -4.838 3.774) 6.185 5.503 ( -1.736 1.633 4.120) 4.760 5.569 ( 0.384 -0.117 2.812) 2.840 5.642 ( 0.966 1.319 1.565) 2.263 5.736 ( -1.974 1.404 4.346) 4.975 5.771 ( 0.868 2.889 -2.026) 3.634 5.889 ( -0.388 5.348 1.368) 5.534 5.989 ( 0.324 3.149 -0.518) 3.207 6.005 ( 1.031 -0.541 -1.018) 1.547 6.043 ( -0.480 -1.292 -1.642) 2.144 6.157 ( -2.217 0.850 1.565) 2.844 6.233 ( 1.844 -2.623 0.153) 3.210 6.268 ( -1.585 2.719 -0.047) 3.147 6.338 ( -1.985 1.814 1.951) 3.322 6.371 ( 3.796 -1.626 1.851) 4.526 6.412 ( 0.412 -1.292 3.309) 3.576 6.433 ( -1.706 1.756 -1.567) 2.907 6.497 ( 0.276 0.533 1.182) 1.325 6.585 ( -0.915 1.444 0.330) 1.741 6.648 ( 0.302 3.922 -2.252) 4.533 6.711 ( 0.580 2.956 -1.755) 3.486 6.813 ( 0.839 0.425 -2.725) 2.883 6.872 ( 0.285 -0.772 1.799) 1.979 6.961 ( -1.523 -0.537 -0.898) 1.847 7.009 ( -0.517 -0.351 -2.215) 2.301 7.077 ( 2.696 -2.168 -0.982) 3.596 7.128 ( -0.551 -0.789 -0.678) 1.178 7.178 ( -1.137 0.234 -0.524) 1.274 7.228 ( 0.424 0.197 0.163) 0.495 7.442 ( -1.107 -2.500 8.001) 8.455 7.479 ( -1.271 -3.133 9.117) 9.723 7.613 ( -0.110 -0.819 1.647) 1.843 7.621 ( -0.305 -1.023 1.986) 2.255 7.684 ( 0.449 -4.218 0.826) 4.321 7.785 ( 0.068 -4.765 -0.870) 4.844 7.847 ( -0.003 0.087 -0.794) 0.799 7.877 ( -0.806 -1.736 0.652) 2.022 8.177 ( -5.474 1.080 1.591) 5.802 8.263 ( 4.011 -0.955 3.982) 5.732 8.321 ( 3.513 2.047 -0.162) 4.069 8.384 ( 0.097 0.303 -1.413) 1.449 8.749 ( -6.270 -2.926 -8.878) 11.256 8.799 ( 5.671 -4.155 -6.899) 9.850 9.008 ( 1.116 1.107 -5.100) 5.337 9.028 ( 1.866 1.137 -7.567) 7.876 9.300 ( -0.619 -0.130 -1.773) 1.882 9.317 ( 0.705 -0.432 -1.893) 2.066 9.372 ( -2.078 -2.425 0.490) 3.231 9.424 ( 2.063 -4.381 0.829) 4.912 ======================= Grid point 33 (17/40) ======================= q-point: ( 0.00 0.38 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.823 ( -4.523 9.875 7.764) 13.351 0.954 ( 2.697 1.773 -0.701) 3.303 1.062 ( 2.361 -2.544 0.940) 3.596 1.236 ( -4.616 -4.685 4.295) 7.855 1.431 ( 0.802 12.032 5.347) 13.191 1.459 ( -3.163 13.651 5.807) 15.168 1.558 ( 4.913 8.160 7.987) 12.430 1.621 ( -2.203 5.473 9.544) 11.220 1.702 ( 0.343 6.052 6.053) 8.567 1.849 ( -2.799 7.953 3.139) 8.996 1.931 ( -5.324 1.815 2.164) 6.026 1.938 ( 4.877 0.982 3.947) 6.350 2.002 ( -1.843 -2.888 -0.665) 3.489 2.052 ( -1.857 -5.412 3.298) 6.604 2.096 ( -0.553 -2.013 2.275) 3.088 2.142 ( 2.305 -1.297 1.491) 3.036 2.188 ( -0.882 3.460 4.143) 5.469 2.290 ( -2.023 -5.400 0.765) 5.817 2.301 ( 0.888 -6.029 1.653) 6.314 2.341 ( 0.972 -1.039 2.365) 2.760 2.392 ( -2.102 9.498 5.796) 11.323 2.407 ( 1.672 5.457 1.148) 5.822 2.466 ( -0.116 2.361 0.535) 2.424 2.539 ( 0.540 0.132 0.943) 1.095 2.566 ( -0.654 3.744 1.805) 4.207 2.599 ( -2.565 4.090 -2.969) 5.667 2.713 ( 0.055 0.624 -0.294) 0.693 2.725 ( 2.496 2.558 0.945) 3.697 2.825 ( -3.607 4.245 -0.300) 5.579 2.863 ( -3.645 0.360 -1.825) 4.092 2.883 ( -0.346 -2.558 -0.425) 2.616 2.917 ( 2.722 0.587 -2.157) 3.522 2.996 ( 6.704 4.200 2.365) 8.257 3.051 ( 0.706 5.427 -0.488) 5.495 3.104 ( -2.240 0.132 -0.804) 2.384 3.154 ( -2.737 2.539 -0.872) 3.834 3.210 ( -0.479 -2.238 -0.207) 2.298 3.274 ( 2.762 0.749 -1.954) 3.465 3.326 ( 3.605 -4.572 -1.963) 6.144 3.400 ( 0.124 -2.233 -2.026) 3.018 3.481 ( 1.013 -5.597 -1.458) 5.872 3.527 ( 0.347 0.075 -0.579) 0.679 3.543 ( -2.592 -2.509 -3.064) 4.733 3.628 ( -1.650 -3.950 -2.224) 4.824 3.689 ( -0.701 2.999 1.697) 3.517 3.750 ( 1.122 1.357 1.628) 2.398 3.811 ( -1.516 -1.206 -0.082) 1.939 3.854 ( -2.540 -2.468 1.195) 3.738 3.890 ( 3.659 -1.063 1.002) 3.939 3.944 ( 0.348 -1.875 -3.633) 4.103 3.995 ( -0.293 -3.464 0.840) 3.577 4.066 ( 0.796 -7.624 1.306) 7.776 4.133 ( -3.969 2.605 0.825) 4.819 4.165 ( 3.991 5.067 2.484) 6.912 4.259 ( -3.206 -2.070 -0.195) 3.822 4.291 ( 3.113 -1.102 1.936) 3.828 4.407 ( 0.240 1.702 -0.263) 1.738 4.445 ( -0.571 -1.788 -2.039) 2.772 4.454 ( 0.300 0.967 -3.879) 4.009 4.505 ( 0.430 -1.744 -2.278) 2.902 4.563 ( -0.394 -1.874 0.186) 1.924 4.572 ( -0.723 -1.870 -1.281) 2.379 4.674 ( 0.311 -1.301 -0.843) 1.581 4.699 ( 0.371 -2.238 -1.150) 2.543 4.780 ( 0.501 0.562 -0.181) 0.775 4.814 ( -0.063 0.042 -1.229) 1.231 4.903 ( 0.113 1.760 -1.970) 2.644 5.003 ( -0.170 -1.666 -2.565) 3.063 5.065 ( 1.018 -1.990 -0.130) 2.239 5.103 ( -0.864 -2.512 -0.977) 2.830 5.170 ( 0.597 0.274 0.786) 1.025 5.278 ( 0.006 -4.719 4.051) 6.219 5.529 ( 0.539 1.144 4.626) 4.796 5.547 ( -1.415 0.219 3.845) 4.103 5.690 ( -1.424 1.136 0.669) 1.940 5.742 ( 0.244 -0.923 3.797) 3.915 5.854 ( -0.222 4.021 -2.019) 4.505 5.950 ( 1.233 1.868 -0.667) 2.336 5.979 ( -1.082 -0.474 -1.501) 1.910 6.007 ( 0.971 -1.249 -0.535) 1.670 6.074 ( -0.692 3.282 1.716) 3.767 6.167 ( 0.312 -1.635 1.550) 2.274 6.221 ( 0.611 0.221 0.342) 0.734 6.264 ( -0.392 1.535 1.109) 1.933 6.350 ( -2.021 -0.278 4.840) 5.252 6.356 ( -0.229 -0.348 4.277) 4.297 6.390 ( -1.911 -1.057 -1.294) 2.538 6.430 ( 1.731 -2.830 -0.170) 3.322 6.609 ( -0.206 1.597 -3.080) 3.476 6.624 ( 1.037 7.827 1.100) 7.972 6.691 ( 1.275 0.897 -3.492) 3.825 6.742 ( -0.841 3.681 -0.953) 3.895 6.871 ( 0.434 3.985 -0.733) 4.075 6.889 ( -1.222 2.124 -0.565) 2.515 6.928 ( 1.062 -1.807 0.803) 2.245 6.989 ( -0.177 -2.482 -0.853) 2.630 7.063 ( 0.376 -1.458 0.490) 1.583 7.075 ( -0.492 -1.834 -2.056) 2.799 7.157 ( 1.681 -3.924 0.140) 4.271 7.192 ( -1.185 -2.683 1.704) 3.392 7.405 ( -0.881 0.398 5.584) 5.667 7.448 ( -1.120 -1.515 7.693) 7.921 7.557 ( -0.852 -2.750 5.394) 6.114 7.568 ( -1.097 -3.505 5.607) 6.703 7.639 ( -0.398 -2.219 2.259) 3.191 7.674 ( 0.840 -3.691 0.744) 3.858 7.856 ( 0.164 0.114 -0.116) 0.231 7.866 ( -0.001 -0.567 -0.194) 0.600 8.161 ( 1.154 3.141 -2.132) 3.968 8.239 ( -1.048 -1.423 -2.307) 2.906 8.399 ( 0.691 1.872 -3.048) 3.643 8.460 ( -1.915 -1.410 -5.289) 5.799 8.637 ( 3.451 2.055 -4.026) 5.687 8.758 ( 0.777 -4.180 -6.068) 7.409 9.032 ( 0.397 1.401 -6.617) 6.775 9.052 ( 0.581 0.455 -7.359) 7.396 9.291 ( 1.051 -0.110 -1.774) 2.065 9.314 ( 0.359 -0.606 -2.257) 2.364 9.335 ( 0.664 -1.027 -1.271) 1.764 9.363 ( -0.816 -2.318 -0.825) 2.592 ======================= Grid point 34 (18/40) ======================= q-point: (-0.50 0.38 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.794 ( 2.139 7.104 1.621) 7.594 1.014 ( -2.539 3.000 4.459) 5.944 1.064 ( -3.243 -3.116 0.837) 4.574 1.138 ( 3.079 -1.137 4.418) 5.503 1.473 ( -2.713 12.780 7.228) 14.931 1.517 ( 0.625 11.584 7.905) 14.038 1.547 ( 1.793 9.890 6.802) 12.136 1.610 ( -3.320 11.667 10.384) 15.968 1.702 ( -10.308 0.303 0.257) 10.315 1.779 ( 5.376 5.362 3.173) 8.229 1.925 ( 0.490 1.590 3.936) 4.273 1.955 ( 3.525 -4.156 -0.717) 5.497 2.027 ( -0.739 -1.405 5.601) 5.822 2.089 ( 1.432 -4.910 4.877) 7.067 2.102 ( -3.963 -2.721 -0.428) 4.826 2.178 ( 0.266 3.996 3.735) 5.476 2.212 ( 0.245 -3.160 0.793) 3.267 2.242 ( 0.050 -0.486 3.099) 3.137 2.253 ( -1.188 -3.559 0.486) 3.784 2.352 ( -1.405 -6.053 2.580) 6.728 2.424 ( -3.092 4.425 0.955) 5.483 2.441 ( -0.349 5.431 2.150) 5.852 2.469 ( 2.399 9.374 3.912) 10.438 2.514 ( -1.423 -0.493 -0.672) 1.649 2.540 ( 2.914 8.006 0.399) 8.529 2.629 ( 0.067 5.630 0.966) 5.712 2.676 ( 2.271 -1.707 0.706) 2.927 2.722 ( -1.877 3.797 -0.039) 4.236 2.761 ( -2.055 1.175 3.128) 3.922 2.822 ( 2.349 2.501 0.311) 3.445 2.890 ( 0.394 -3.190 -1.075) 3.389 2.931 ( 1.341 2.554 -3.271) 4.361 3.027 ( -4.182 2.818 -1.638) 5.302 3.065 ( -1.592 0.118 -0.804) 1.788 3.102 ( 2.303 0.903 -2.226) 3.327 3.179 ( 2.734 5.578 2.483) 6.690 3.223 ( 2.156 -0.174 -3.829) 4.398 3.286 ( -5.222 -0.940 -1.453) 5.501 3.318 ( 0.101 -4.814 -4.855) 6.838 3.423 ( -2.010 -2.133 -2.273) 3.709 3.472 ( -0.572 -5.476 -4.897) 7.369 3.515 ( 1.113 -6.518 1.325) 6.744 3.551 ( 3.640 -0.338 1.407) 3.917 3.642 ( 2.456 -2.595 -1.696) 3.955 3.691 ( -0.464 1.832 -0.149) 1.896 3.741 ( 0.109 1.622 0.478) 1.694 3.774 ( 0.657 0.669 4.641) 4.735 3.815 ( -1.979 0.369 3.487) 4.026 3.914 ( -1.407 -4.403 -0.870) 4.703 3.980 ( 0.233 -2.685 0.044) 2.695 3.992 ( 0.418 -0.985 -0.629) 1.241 4.049 ( 0.975 2.322 -1.924) 3.169 4.141 ( -2.008 -7.205 1.267) 7.586 4.197 ( 1.304 -1.698 1.282) 2.496 4.216 ( -0.272 2.980 -0.427) 3.023 4.330 ( -2.092 -1.877 0.461) 2.848 4.421 ( -0.333 1.197 -1.323) 1.815 4.430 ( 1.199 1.118 -1.711) 2.369 4.462 ( 3.623 0.114 -3.030) 4.724 4.478 ( -1.972 -0.155 0.125) 1.982 4.548 ( 0.230 -0.445 -0.093) 0.509 4.601 ( 1.616 -3.703 -2.041) 4.527 4.640 ( -0.621 -1.445 -0.608) 1.686 4.669 ( -0.350 -2.462 -0.526) 2.541 4.797 ( -0.168 0.078 -0.622) 0.649 4.820 ( 0.411 -0.138 -1.734) 1.787 4.921 ( 0.278 2.657 -0.739) 2.772 5.025 ( 1.920 -1.560 -1.194) 2.747 5.054 ( -2.607 -1.934 -2.323) 3.992 5.087 ( 1.611 -2.754 -0.624) 3.251 5.187 ( -0.696 -0.317 0.713) 1.046 5.278 ( -1.063 -4.528 3.887) 6.061 5.535 ( -1.323 1.535 4.161) 4.628 5.568 ( -0.213 -0.135 3.478) 3.487 5.669 ( 1.175 1.534 1.353) 2.358 5.736 ( -1.185 -1.206 3.837) 4.193 5.839 ( 0.619 3.920 -1.735) 4.331 5.950 ( -0.469 0.017 -1.364) 1.442 5.984 ( 0.854 0.196 -0.900) 1.256 6.016 ( -0.606 -1.328 -0.745) 1.639 6.077 ( 0.319 4.275 1.836) 4.664 6.168 ( -0.817 -1.992 1.344) 2.538 6.195 ( -0.481 1.512 0.951) 1.850 6.301 ( -1.073 -0.816 0.058) 1.349 6.336 ( 1.126 -0.696 3.634) 3.868 6.357 ( 1.468 0.975 1.039) 2.046 6.374 ( -0.787 -1.622 5.419) 5.711 6.450 ( -0.586 -1.537 -2.377) 2.890 6.554 ( 0.084 4.525 -0.359) 4.540 6.647 ( -0.414 2.732 -1.037) 2.952 6.711 ( -0.520 3.106 -3.419) 4.648 6.747 ( 1.397 2.919 -1.786) 3.696 6.872 ( 0.376 4.442 -0.890) 4.546 6.890 ( 0.384 2.715 1.950) 3.365 6.933 ( -0.691 -2.084 0.044) 2.196 6.994 ( -0.851 -1.651 -1.876) 2.640 7.027 ( 1.380 -2.409 -0.846) 2.903 7.090 ( 0.242 -3.456 -1.500) 3.775 7.156 ( -1.491 -2.054 1.222) 2.817 7.199 ( 0.466 -3.235 1.346) 3.535 7.419 ( -0.636 0.146 6.345) 6.378 7.438 ( -1.063 -0.974 6.888) 7.038 7.564 ( -1.055 -3.254 5.936) 6.851 7.568 ( -0.194 -3.006 6.303) 6.986 7.626 ( -0.390 -1.638 1.333) 2.147 7.693 ( -0.750 -4.407 0.272) 4.479 7.848 ( -0.097 0.005 -0.524) 0.533 7.855 ( 0.068 -0.592 0.007) 0.596 8.208 ( -1.551 1.814 -2.706) 3.608 8.252 ( 2.408 -0.461 -1.779) 3.029 8.365 ( 1.954 2.192 -2.847) 4.090 8.394 ( 0.558 0.539 -2.896) 2.998 8.710 ( -3.436 -1.162 -6.818) 7.723 8.736 ( 3.306 -2.468 -5.735) 7.064 9.030 ( 1.377 1.080 -5.900) 6.154 9.044 ( 1.420 0.535 -7.192) 7.350 9.297 ( -0.787 -0.142 -2.019) 2.172 9.307 ( 0.543 -0.555 -2.375) 2.498 9.339 ( -0.430 -0.930 -1.076) 1.486 9.362 ( 1.189 -2.283 -1.025) 2.771 ======================= Grid point 35 (19/40) ======================= q-point: ( 0.00 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( -1.080 -3.499 3.659) 5.177 0.957 ( -1.080 3.499 3.659) 5.177 1.095 ( -0.589 -7.559 2.715) 8.053 1.095 ( -0.589 7.559 2.715) 8.053 1.617 ( 0.320 -5.817 7.374) 9.398 1.617 ( 0.320 5.817 7.374) 9.398 1.657 ( -0.304 -5.444 3.301) 6.374 1.657 ( -0.304 5.444 3.301) 6.374 1.794 ( -0.830 -9.243 4.446) 10.290 1.794 ( -0.830 9.243 4.446) 10.290 1.938 ( 0.151 -0.163 3.361) 3.368 1.938 ( 0.151 0.163 3.361) 3.368 1.989 ( -1.172 -3.043 1.757) 3.704 1.989 ( -1.172 3.043 1.757) 3.704 2.135 ( -1.760 -5.542 4.717) 7.488 2.135 ( -1.760 5.542 4.717) 7.488 2.185 ( 1.615 -3.888 2.939) 5.135 2.185 ( 1.615 3.888 2.939) 5.135 2.287 ( -1.156 -2.730 1.600) 3.369 2.287 ( -1.156 2.730 1.600) 3.369 2.468 ( 2.384 -0.246 1.496) 2.825 2.468 ( 2.384 0.246 1.496) 2.825 2.577 ( -2.251 -4.112 -0.773) 4.751 2.577 ( -2.251 4.112 -0.773) 4.751 2.599 ( -2.118 -1.491 -0.227) 2.600 2.599 ( -2.118 1.491 -0.227) 2.600 2.763 ( 0.011 -6.120 -0.302) 6.128 2.763 ( 0.011 6.120 -0.302) 6.128 2.858 ( -0.398 -2.410 -1.996) 3.154 2.858 ( -0.398 2.410 -1.996) 3.154 2.916 ( 1.175 -4.774 -1.380) 5.107 2.916 ( 1.175 4.774 -1.380) 5.107 2.999 ( 0.058 -3.974 -1.915) 4.412 2.999 ( 0.058 3.974 -1.915) 4.412 3.178 ( 3.979 -3.168 3.901) 6.409 3.178 ( 3.979 3.168 3.901) 6.409 3.221 ( -1.474 -2.009 -5.314) 5.869 3.221 ( -1.474 2.009 -5.314) 5.869 3.351 ( 1.506 -1.417 -1.729) 2.696 3.351 ( 1.506 1.417 -1.729) 2.696 3.442 ( -0.118 -4.325 -0.305) 4.338 3.442 ( -0.118 4.325 -0.305) 4.338 3.573 ( -2.487 -1.997 -3.804) 4.964 3.573 ( -2.487 1.997 -3.804) 4.964 3.755 ( -0.391 -4.371 1.275) 4.570 3.755 ( -0.391 4.371 1.275) 4.570 3.815 ( 0.677 -1.998 0.703) 2.223 3.815 ( 0.677 1.998 0.703) 2.223 3.901 ( 1.605 -5.402 5.173) 7.650 3.901 ( 1.605 5.402 5.173) 7.650 3.949 ( -0.761 -1.939 -3.492) 4.066 3.949 ( -0.761 1.939 -3.492) 4.066 4.203 ( -4.204 -3.509 1.051) 5.576 4.203 ( -4.204 3.509 1.051) 5.576 4.251 ( 3.974 -3.162 2.323) 5.584 4.251 ( 3.974 3.162 2.323) 5.584 4.419 ( 0.429 -0.994 -1.240) 1.646 4.419 ( 0.429 0.994 -1.240) 1.646 4.480 ( -0.260 -1.396 -4.454) 4.675 4.480 ( -0.260 1.396 -4.454) 4.675 4.549 ( -1.080 -0.597 1.930) 2.291 4.549 ( -1.080 0.597 1.930) 2.291 4.670 ( 0.543 -0.865 0.384) 1.091 4.670 ( 0.543 0.865 0.384) 1.091 4.799 ( 0.089 -1.258 -0.919) 1.560 4.799 ( 0.089 1.258 -0.919) 1.560 4.955 ( 0.336 -3.159 -4.217) 5.280 4.955 ( 0.336 3.159 -4.217) 5.280 5.060 ( -0.092 -1.502 0.427) 1.565 5.060 ( -0.092 1.502 0.427) 1.565 5.203 ( 0.217 -2.967 3.528) 4.615 5.203 ( 0.217 2.967 3.528) 4.615 5.545 ( -0.500 -0.435 4.644) 4.691 5.545 ( -0.500 0.435 4.644) 4.691 5.715 ( -0.682 -1.514 1.457) 2.209 5.715 ( -0.682 1.514 1.457) 2.209 5.936 ( 0.002 -4.051 -1.651) 4.375 5.936 ( 0.002 4.051 -1.651) 4.375 5.976 ( 0.387 -1.323 -0.461) 1.454 5.976 ( 0.387 1.323 -0.461) 1.454 6.127 ( -0.236 -2.181 1.735) 2.797 6.127 ( -0.236 2.181 1.735) 2.797 6.260 ( -0.104 -2.209 0.882) 2.381 6.260 ( -0.104 2.209 0.882) 2.381 6.346 ( -0.903 -0.274 5.831) 5.907 6.346 ( -0.903 0.274 5.831) 5.907 6.389 ( 0.009 -1.224 -1.854) 2.221 6.389 ( 0.009 1.224 -1.854) 2.221 6.646 ( 0.738 -2.445 -3.264) 4.144 6.646 ( 0.738 2.445 -3.264) 4.144 6.772 ( 0.437 -4.209 0.174) 4.235 6.772 ( 0.437 4.209 0.174) 4.235 6.911 ( -1.272 -2.821 -0.212) 3.102 6.911 ( -1.272 2.821 -0.212) 3.102 6.948 ( -0.302 -0.813 -0.641) 1.078 6.948 ( -0.302 0.813 -0.641) 1.078 7.031 ( 2.005 -1.314 -1.471) 2.812 7.031 ( 2.005 1.314 -1.471) 2.812 7.134 ( -0.793 -2.245 2.169) 3.220 7.134 ( -0.793 2.245 2.169) 3.220 7.426 ( -0.908 -1.228 5.289) 5.505 7.426 ( -0.908 1.228 5.289) 5.505 7.529 ( -1.201 -0.241 6.193) 6.313 7.529 ( -1.201 0.241 6.193) 6.313 7.627 ( 0.486 -1.003 2.170) 2.440 7.627 ( 0.486 1.003 2.170) 2.440 7.859 ( -0.070 -0.254 0.065) 0.271 7.859 ( -0.070 0.254 0.065) 0.271 8.209 ( 0.164 -1.930 -3.399) 3.912 8.209 ( 0.164 1.930 -3.399) 3.912 8.433 ( 0.094 -1.578 -4.529) 4.797 8.433 ( 0.094 1.578 -4.529) 4.797 8.687 ( 1.462 -3.195 -4.800) 5.949 8.687 ( 1.462 3.195 -4.800) 5.949 9.052 ( 0.562 -0.563 -7.091) 7.135 9.052 ( 0.562 0.563 -7.091) 7.135 9.296 ( 0.846 -0.723 -1.793) 2.110 9.296 ( 0.846 0.723 -1.793) 2.110 9.335 ( -0.162 -0.754 -1.833) 1.989 9.335 ( -0.162 0.754 -1.833) 1.989 ======================= Grid point 37 (20/40) ======================= q-point: (-0.50 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.931 ( 0.239 -6.740 2.444) 7.173 0.931 ( 0.239 6.740 2.444) 7.173 1.105 ( -0.475 -2.703 4.568) 5.329 1.105 ( -0.475 2.703 4.568) 5.329 1.620 ( -2.180 -1.232 6.897) 7.338 1.620 ( -2.180 1.232 6.897) 7.338 1.666 ( -0.695 -1.537 3.304) 3.709 1.666 ( -0.695 1.537 3.304) 3.709 1.814 ( -0.114 -6.039 2.432) 6.511 1.814 ( -0.114 6.039 2.432) 6.511 1.913 ( -0.689 -3.966 3.398) 5.268 1.913 ( -0.689 3.966 3.398) 5.268 2.012 ( 0.057 -1.770 4.317) 4.666 2.012 ( 0.057 1.770 4.317) 4.666 2.108 ( -0.051 -4.481 2.430) 5.098 2.108 ( -0.051 4.481 2.430) 5.098 2.220 ( -1.912 -1.835 3.302) 4.235 2.220 ( -1.912 1.835 3.302) 4.235 2.261 ( -0.217 -1.860 2.647) 3.243 2.261 ( -0.217 1.860 2.647) 3.243 2.451 ( 0.232 -1.212 -0.593) 1.370 2.451 ( 0.232 1.212 -0.593) 1.370 2.579 ( -0.269 -3.100 1.390) 3.408 2.579 ( -0.269 3.100 1.390) 3.408 2.617 ( 2.475 -2.223 0.393) 3.350 2.617 ( 2.475 2.223 0.393) 3.350 2.764 ( -0.191 -5.108 0.796) 5.173 2.764 ( -0.191 5.108 0.796) 5.173 2.834 ( 1.190 -4.075 0.570) 4.283 2.834 ( 1.190 4.075 0.570) 4.283 2.896 ( -1.399 -7.619 -3.340) 8.436 2.896 ( -1.399 7.619 -3.340) 8.436 3.049 ( 4.020 -0.533 -2.626) 4.831 3.049 ( 4.020 0.533 -2.626) 4.831 3.139 ( -6.061 -4.870 -3.576) 8.558 3.139 ( -6.061 4.870 -3.576) 8.558 3.286 ( 1.257 -2.600 0.539) 2.937 3.286 ( 1.257 2.600 0.539) 2.937 3.354 ( -0.429 -6.936 -0.111) 6.950 3.354 ( -0.429 6.936 -0.111) 6.950 3.394 ( 0.071 -1.327 -5.148) 5.317 3.394 ( 0.071 1.327 -5.148) 5.317 3.579 ( 3.424 -2.613 -0.253) 4.315 3.579 ( 3.424 2.613 -0.253) 4.315 3.736 ( -1.021 -1.370 2.578) 3.093 3.736 ( -1.021 1.370 2.578) 3.093 3.811 ( -0.363 -3.957 0.136) 3.975 3.811 ( -0.363 3.957 0.136) 3.975 3.903 ( -1.366 -6.320 0.871) 6.524 3.903 ( -1.366 6.320 0.871) 6.524 4.009 ( -0.385 -2.621 1.739) 3.168 4.009 ( -0.385 2.621 1.739) 3.168 4.133 ( 2.102 -3.985 -0.882) 4.591 4.133 ( 2.102 3.985 -0.882) 4.591 4.281 ( -2.017 -2.939 1.317) 3.800 4.281 ( -2.017 2.939 1.317) 3.800 4.430 ( -0.078 -0.371 -1.673) 1.716 4.430 ( -0.078 0.371 -1.673) 1.716 4.485 ( 1.325 -0.755 -2.826) 3.211 4.485 ( 1.325 0.755 -2.826) 3.211 4.547 ( 0.963 -1.401 1.430) 2.221 4.547 ( 0.963 1.401 1.430) 2.221 4.637 ( -0.981 -1.222 0.527) 1.654 4.637 ( -0.981 1.222 0.527) 1.654 4.808 ( 0.177 -0.880 -1.034) 1.369 4.808 ( 0.177 0.880 -1.034) 1.369 4.983 ( 0.959 -3.204 -3.896) 5.135 4.983 ( 0.959 3.204 -3.896) 5.135 5.043 ( -0.228 -1.242 0.536) 1.372 5.043 ( -0.228 1.242 0.536) 1.372 5.209 ( -1.157 -2.482 3.344) 4.322 5.209 ( -1.157 2.482 3.344) 4.322 5.559 ( -0.737 -0.888 4.003) 4.166 5.559 ( -0.737 0.888 4.003) 4.166 5.702 ( 0.193 -1.939 2.236) 2.966 5.702 ( 0.193 1.939 2.236) 2.966 5.915 ( 0.328 -3.528 -1.449) 3.828 5.915 ( 0.328 3.528 -1.449) 3.828 5.989 ( -0.091 -1.015 -0.836) 1.318 5.989 ( -0.091 1.015 -0.836) 1.318 6.137 ( -0.296 -1.785 2.172) 2.827 6.137 ( -0.296 1.785 2.172) 2.827 6.247 ( -0.054 -3.409 0.027) 3.409 6.247 ( -0.054 3.409 0.027) 3.409 6.342 ( -0.684 -0.937 6.180) 6.288 6.342 ( -0.684 0.937 6.180) 6.288 6.406 ( 0.477 -2.725 -2.069) 3.454 6.406 ( 0.477 2.725 -2.069) 3.454 6.625 ( 0.042 -3.111 -2.109) 3.759 6.625 ( 0.042 3.111 -2.109) 3.759 6.789 ( -0.533 -2.434 -0.946) 2.665 6.789 ( -0.533 2.434 -0.946) 2.665 6.917 ( 2.253 -2.543 -0.237) 3.406 6.917 ( 2.253 2.543 -0.237) 3.406 6.948 ( -0.226 -0.955 0.455) 1.082 6.948 ( -0.226 0.955 0.455) 1.082 7.015 ( -1.530 -2.365 -2.479) 3.752 7.015 ( -1.530 2.365 -2.479) 3.752 7.141 ( 0.050 -1.456 2.275) 2.701 7.141 ( 0.050 1.456 2.275) 2.701 7.429 ( -0.575 -0.486 5.361) 5.413 7.429 ( -0.575 0.486 5.361) 5.413 7.532 ( -0.600 -0.275 6.922) 6.953 7.532 ( -0.600 0.275 6.922) 6.953 7.629 ( -1.032 -1.987 1.369) 2.625 7.629 ( -1.032 1.987 1.369) 2.625 7.849 ( 0.108 -0.114 -0.097) 0.184 7.849 ( 0.108 0.114 -0.097) 0.184 8.238 ( 0.791 -1.161 -3.467) 3.741 8.238 ( 0.791 1.161 -3.467) 3.741 8.394 ( 0.950 -0.700 -3.644) 3.831 8.394 ( 0.950 0.700 -3.644) 3.831 8.705 ( 0.064 -0.692 -5.613) 5.656 8.705 ( 0.064 0.692 -5.613) 5.656 9.046 ( 1.362 -0.423 -6.655) 6.806 9.046 ( 1.362 0.423 -6.655) 6.806 9.298 ( -0.300 -0.340 -2.106) 2.154 9.298 ( -0.300 0.340 -2.106) 2.154 9.335 ( 0.659 -0.521 -1.718) 1.912 9.335 ( 0.659 0.521 -1.718) 1.912 ======================= Grid point 45 (21/40) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.778 ( -0.989 0.000 16.434) 16.464 0.874 ( -2.371 0.000 8.097) 8.437 0.900 ( -1.031 0.000 12.930) 12.971 1.093 ( -7.760 0.000 10.154) 12.780 1.163 ( -1.011 0.000 10.899) 10.946 1.220 ( -2.264 0.000 6.411) 6.799 1.266 ( 3.893 0.000 3.868) 5.488 1.302 ( -6.510 0.000 10.695) 12.520 1.680 ( 2.591 0.000 28.055) 28.174 1.771 ( 4.295 0.000 7.809) 8.912 1.896 ( 8.672 0.000 3.835) 9.482 1.986 ( -1.239 0.000 -0.231) 1.261 2.031 ( -5.863 0.000 -0.572) 5.891 2.069 ( 7.026 0.000 3.816) 7.996 2.102 ( -7.471 0.000 6.655) 10.005 2.220 ( -0.372 0.000 1.340) 1.391 2.234 ( 1.087 0.000 2.788) 2.993 2.252 ( -8.035 0.000 -0.620) 8.059 2.316 ( 1.171 0.000 -6.444) 6.550 2.323 ( -8.872 0.000 6.436) 10.960 2.387 ( 1.798 0.000 2.791) 3.320 2.397 ( 0.289 0.000 -6.836) 6.842 2.493 ( 0.374 0.000 2.764) 2.789 2.511 ( 1.483 0.000 -5.397) 5.597 2.659 ( 0.014 0.000 10.318) 10.318 2.717 ( -0.265 0.000 -0.713) 0.760 2.735 ( 0.684 0.000 1.017) 1.226 2.858 ( 8.246 0.000 17.040) 18.931 2.894 ( -3.897 0.000 2.833) 4.818 2.908 ( -11.336 0.000 7.208) 13.434 2.914 ( 1.701 0.000 8.048) 8.226 2.974 ( 2.117 0.000 2.858) 3.557 3.019 ( -0.328 0.000 0.390) 0.510 3.036 ( -2.293 0.000 4.838) 5.354 3.097 ( 0.570 0.000 1.555) 1.656 3.182 ( -0.076 0.000 5.727) 5.727 3.220 ( 3.588 0.000 0.287) 3.600 3.313 ( -1.070 0.000 6.425) 6.514 3.429 ( 4.088 0.000 2.644) 4.868 3.477 ( -3.890 0.000 1.800) 4.286 3.556 ( -0.983 0.000 -0.226) 1.009 3.558 ( -5.179 0.000 1.174) 5.310 3.591 ( -0.513 0.000 2.640) 2.690 3.624 ( -1.725 0.000 -0.944) 1.966 3.719 ( 6.590 0.000 -1.530) 6.766 3.797 ( 0.692 0.000 -0.147) 0.708 3.826 ( -7.174 0.000 1.751) 7.385 3.861 ( 2.705 0.000 0.438) 2.741 3.919 ( -0.756 0.000 1.132) 1.361 3.965 ( 6.421 0.000 0.036) 6.421 3.997 ( -3.540 0.000 0.249) 3.549 4.031 ( -5.904 0.000 2.005) 6.235 4.047 ( 2.596 0.000 -8.640) 9.022 4.155 ( 6.061 0.000 0.459) 6.079 4.164 ( 1.795 0.000 -9.797) 9.960 4.275 ( -1.379 0.000 -3.421) 3.688 4.284 ( 0.768 0.000 -6.490) 6.536 4.377 ( 1.685 0.000 -9.584) 9.731 4.416 ( 1.370 0.000 -4.625) 4.823 4.460 ( -0.022 0.000 -4.268) 4.268 4.592 ( -0.640 0.000 -1.414) 1.552 4.629 ( 0.028 0.000 -8.743) 8.743 4.655 ( -0.403 0.000 -7.176) 7.188 4.702 ( 2.198 0.000 -8.219) 8.508 4.763 ( -0.417 0.000 -2.020) 2.062 4.903 ( -0.355 0.000 -0.239) 0.427 4.928 ( 1.389 0.000 3.030) 3.333 4.973 ( 0.075 0.000 -0.096) 0.122 5.157 ( 0.567 0.000 1.444) 1.552 5.171 ( -0.731 0.000 -3.828) 3.897 5.215 ( 0.068 0.000 -1.264) 1.266 5.572 ( 1.518 0.000 1.795) 2.351 5.590 ( -0.339 0.000 4.367) 4.380 5.606 ( 0.831 0.000 -0.152) 0.845 5.671 ( -0.604 0.000 -3.040) 3.099 5.715 ( -0.581 0.000 2.318) 2.390 5.733 ( -2.465 0.000 3.782) 4.514 5.744 ( -1.883 0.000 6.282) 6.558 5.935 ( -0.355 0.000 3.868) 3.884 5.997 ( -0.964 0.000 -0.253) 0.997 6.021 ( 1.650 0.000 0.054) 1.651 6.135 ( 2.043 0.000 -2.221) 3.018 6.145 ( -1.166 0.000 -4.725) 4.867 6.246 ( -0.978 0.000 4.599) 4.702 6.265 ( 1.866 0.000 -5.088) 5.420 6.315 ( -0.741 0.000 -2.800) 2.896 6.405 ( 4.986 0.000 1.859) 5.321 6.445 ( -0.879 0.000 -2.854) 2.987 6.501 ( 2.911 0.000 -3.118) 4.266 6.517 ( -0.306 0.000 -2.072) 2.095 6.564 ( 0.640 0.000 0.466) 0.792 6.617 ( -1.369 0.000 -2.926) 3.230 6.842 ( -0.066 0.000 3.112) 3.113 6.850 ( -4.320 0.000 -0.518) 4.351 6.961 ( -0.106 0.000 2.424) 2.426 7.021 ( -1.516 0.000 -0.702) 1.671 7.050 ( 3.373 0.000 0.670) 3.439 7.083 ( 0.350 0.000 2.060) 2.089 7.141 ( 0.381 0.000 -1.708) 1.750 7.179 ( -1.131 0.000 -2.041) 2.334 7.590 ( -0.171 0.000 5.129) 5.132 7.599 ( -0.618 0.000 3.664) 3.715 7.694 ( -0.740 0.000 9.902) 9.930 7.792 ( -0.333 0.000 -2.356) 2.379 7.819 ( -0.011 0.000 -1.726) 1.726 7.856 ( -0.649 0.000 -0.125) 0.661 7.868 ( -3.517 0.000 10.565) 11.135 7.925 ( 1.870 0.000 0.233) 1.885 8.304 ( 1.823 0.000 6.810) 7.050 8.319 ( -1.925 0.000 0.169) 1.933 8.373 ( 1.569 0.000 0.497) 1.645 8.412 ( -1.501 0.000 -4.750) 4.982 8.673 ( 2.903 0.000 -9.859) 10.278 8.706 ( 0.328 0.000 -9.230) 9.236 8.809 ( -0.123 0.000 -8.752) 8.753 8.863 ( 2.284 0.000 -6.526) 6.914 9.298 ( -1.436 0.000 -0.285) 1.464 9.328 ( 1.143 0.000 1.263) 1.703 9.408 ( 5.359 0.000 -1.993) 5.718 9.697 ( -5.292 0.000 -9.545) 10.914 ======================= Grid point 46 (22/40) ======================= q-point: (-0.50 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.649 ( -1.434 0.000 14.386) 14.457 0.924 ( -4.370 0.000 14.298) 14.951 0.974 ( -6.592 0.000 19.521) 20.604 1.064 ( 8.254 0.000 14.288) 16.501 1.138 ( -0.245 0.000 -0.260) 0.357 1.207 ( 4.265 0.000 11.154) 11.941 1.313 ( -3.798 0.000 -0.852) 3.892 1.344 ( -0.994 0.000 7.219) 7.287 1.745 ( -15.167 0.000 18.536) 23.950 1.816 ( -0.896 0.000 5.176) 5.253 1.853 ( -3.207 0.000 9.784) 10.296 1.941 ( -9.159 0.000 -0.068) 9.159 1.975 ( 3.134 0.000 1.194) 3.354 2.034 ( 4.973 0.000 6.810) 8.432 2.147 ( 0.422 0.000 15.250) 15.256 2.218 ( 3.035 0.000 0.501) 3.076 2.242 ( -0.242 0.000 5.582) 5.588 2.277 ( -0.808 0.000 -2.453) 2.582 2.294 ( 0.519 0.000 3.190) 3.232 2.329 ( 6.516 0.000 -3.895) 7.591 2.390 ( 3.648 0.000 -5.681) 6.751 2.402 ( 1.649 0.000 -5.591) 5.830 2.475 ( -2.989 0.000 6.144) 6.832 2.501 ( -1.196 0.000 -5.412) 5.542 2.701 ( -0.244 0.000 -1.185) 1.210 2.712 ( -0.945 0.000 3.951) 4.063 2.725 ( -6.067 0.000 15.502) 16.646 2.755 ( 0.409 0.000 3.790) 3.812 2.803 ( 0.176 0.000 4.188) 4.192 2.968 ( 0.129 0.000 2.300) 2.304 2.985 ( -1.412 0.000 8.480) 8.597 2.991 ( -1.827 0.000 -0.222) 1.840 3.010 ( -1.418 0.000 4.799) 5.004 3.072 ( 3.865 0.000 2.618) 4.668 3.133 ( -0.316 0.000 8.265) 8.271 3.213 ( -1.833 0.000 7.243) 7.471 3.267 ( -7.642 0.000 -3.088) 8.243 3.285 ( -0.140 0.000 4.822) 4.825 3.363 ( -1.793 0.000 0.605) 1.892 3.504 ( 4.265 0.000 1.516) 4.527 3.552 ( 1.096 0.000 1.768) 2.080 3.554 ( 3.510 0.000 3.611) 5.036 3.595 ( -0.201 0.000 3.781) 3.786 3.608 ( -0.901 0.000 -0.847) 1.237 3.725 ( 3.386 0.000 3.272) 4.708 3.742 ( -3.285 0.000 -4.016) 5.189 3.793 ( -2.428 0.000 1.206) 2.711 3.876 ( -3.522 0.000 1.984) 4.042 3.938 ( -0.968 0.000 -0.063) 0.971 3.938 ( 0.960 0.000 -1.962) 2.185 3.969 ( 5.447 0.000 3.830) 6.659 4.021 ( 0.310 0.000 -0.011) 0.311 4.116 ( -0.386 0.000 -10.299) 10.306 4.159 ( 1.171 0.000 -8.744) 8.822 4.193 ( -4.708 0.000 -2.276) 5.229 4.274 ( 2.886 0.000 -1.757) 3.379 4.310 ( 1.113 0.000 -7.023) 7.110 4.354 ( 0.878 0.000 -9.409) 9.450 4.402 ( 0.098 0.000 -4.257) 4.258 4.470 ( 0.996 0.000 -4.494) 4.603 4.576 ( 1.184 0.000 -2.079) 2.392 4.633 ( 2.181 0.000 -7.117) 7.444 4.646 ( 2.129 0.000 -5.620) 6.010 4.698 ( 0.445 0.000 -9.999) 10.009 4.761 ( 0.674 0.000 -0.680) 0.957 4.897 ( 0.514 0.000 -0.951) 1.081 4.934 ( -1.852 0.000 0.139) 1.857 4.979 ( -0.465 0.000 3.516) 3.547 5.165 ( -0.927 0.000 1.171) 1.494 5.186 ( 1.228 0.000 -2.026) 2.369 5.205 ( 0.898 0.000 -3.159) 3.284 5.566 ( -2.359 0.000 3.844) 4.510 5.568 ( -0.879 0.000 4.181) 4.273 5.601 ( 0.068 0.000 -2.147) 2.148 5.666 ( 1.212 0.000 -3.174) 3.397 5.714 ( -0.239 0.000 3.113) 3.122 5.760 ( 0.086 0.000 6.263) 6.264 5.769 ( 1.324 0.000 4.355) 4.551 5.936 ( -0.449 0.000 3.042) 3.074 5.975 ( -1.291 0.000 -1.039) 1.657 5.996 ( 0.446 0.000 0.200) 0.489 6.190 ( 2.831 0.000 -2.553) 3.813 6.228 ( -1.627 0.000 4.243) 4.544 6.237 ( -1.124 0.000 -6.741) 6.834 6.268 ( 6.045 0.000 -6.186) 8.650 6.319 ( 1.274 0.000 -2.491) 2.797 6.332 ( -8.893 0.000 -2.617) 9.270 6.421 ( -0.709 0.000 -0.013) 0.709 6.483 ( -0.702 0.000 -3.465) 3.535 6.548 ( -1.090 0.000 -1.913) 2.202 6.577 ( 0.162 0.000 0.815) 0.831 6.608 ( 2.807 0.000 -2.550) 3.792 6.802 ( 1.353 0.000 5.471) 5.636 6.847 ( 1.095 0.000 0.945) 1.446 7.005 ( -0.025 0.000 0.646) 0.646 7.007 ( 0.434 0.000 3.868) 3.892 7.065 ( -1.192 0.000 -0.157) 1.203 7.074 ( -1.645 0.000 -2.182) 2.733 7.130 ( 0.081 0.000 -1.813) 1.815 7.181 ( 1.564 0.000 -0.736) 1.728 7.588 ( -0.870 0.000 3.620) 3.723 7.601 ( -0.621 0.000 4.387) 4.430 7.738 ( -3.626 0.000 9.733) 10.387 7.786 ( 0.806 0.000 -1.610) 1.801 7.813 ( 1.789 0.000 12.320) 12.449 7.825 ( 0.858 0.000 -1.335) 1.587 7.844 ( 0.038 0.000 -1.016) 1.016 7.942 ( -1.466 0.000 -0.179) 1.477 8.308 ( 1.376 0.000 0.893) 1.640 8.308 ( -2.549 0.000 1.576) 2.997 8.380 ( -1.209 0.000 -0.070) 1.211 8.433 ( 2.086 0.000 -0.838) 2.248 8.635 ( 0.416 0.000 -9.666) 9.675 8.741 ( 1.553 0.000 -9.482) 9.609 8.801 ( 2.181 0.000 -8.410) 8.688 8.873 ( -0.089 0.000 -6.850) 6.851 9.283 ( 0.850 0.000 -0.196) 0.873 9.340 ( -0.826 0.000 1.183) 1.443 9.453 ( -8.396 0.000 -3.471) 9.085 9.627 ( 11.111 0.000 -5.173) 12.256 ======================= Grid point 47 (23/40) ======================= q-point: ( 0.00 0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.783 ( -10.486 0.189 10.491) 14.834 0.921 ( 4.720 5.041 10.482) 12.552 1.015 ( 1.770 8.401 4.313) 9.608 1.148 ( 0.787 1.885 8.515) 8.756 1.186 ( -3.097 8.847 12.150) 15.346 1.255 ( -1.119 2.418 7.985) 8.418 1.354 ( -5.134 10.163 9.304) 14.704 1.400 ( -3.969 8.077 5.541) 10.568 1.751 ( 0.966 6.826 23.809) 24.787 1.766 ( 3.682 -1.090 6.351) 7.421 1.927 ( 7.003 2.752 5.039) 9.056 1.972 ( -2.815 -0.875 3.475) 4.557 2.046 ( -8.153 1.716 0.047) 8.332 2.061 ( 9.538 0.465 4.445) 10.533 2.142 ( -1.077 0.241 -2.101) 2.374 2.208 ( -3.507 0.629 7.218) 8.050 2.232 ( -1.426 -0.109 -0.058) 1.432 2.242 ( -3.501 0.277 -1.669) 3.889 2.314 ( 0.072 -0.260 -3.785) 3.794 2.343 ( -4.637 0.767 0.210) 4.705 2.371 ( 2.053 -0.836 3.259) 3.941 2.417 ( -2.390 2.706 -2.379) 4.324 2.524 ( -1.039 2.144 0.014) 2.382 2.526 ( 2.353 2.644 -0.576) 3.586 2.641 ( -0.045 -0.862 5.255) 5.325 2.669 ( -0.804 -4.133 1.310) 4.410 2.734 ( 1.336 -1.707 5.098) 5.540 2.846 ( -4.228 -5.201 5.871) 8.910 2.849 ( -2.682 -4.263 3.764) 6.287 2.874 ( 3.964 0.009 8.601) 9.470 2.924 ( 4.579 -2.331 2.116) 5.557 2.940 ( -3.686 0.997 9.251) 10.008 3.005 ( -0.851 -2.452 2.343) 3.497 3.051 ( -2.512 1.111 5.810) 6.427 3.084 ( -0.481 -1.220 4.281) 4.478 3.141 ( 2.376 -0.398 -1.721) 2.961 3.262 ( -2.999 1.810 2.122) 4.096 3.293 ( 1.021 -1.825 5.165) 5.573 3.386 ( 3.874 -3.181 2.882) 5.782 3.481 ( -2.205 0.861 2.730) 3.613 3.541 ( 0.289 -1.751 -0.948) 2.012 3.590 ( -4.206 0.020 -0.305) 4.217 3.602 ( -0.233 -0.310 -1.328) 1.383 3.628 ( 1.145 2.169 1.529) 2.890 3.713 ( 2.199 -3.027 -1.564) 4.056 3.757 ( -2.253 -1.261 -2.085) 3.319 3.800 ( -0.506 -1.928 -2.140) 2.925 3.879 ( 2.117 1.732 0.461) 2.774 3.952 ( -2.718 -3.759 -2.272) 5.165 3.970 ( -0.544 2.934 0.897) 3.116 4.017 ( 5.244 3.915 2.151) 6.889 4.041 ( -2.330 4.272 1.256) 5.025 4.054 ( 1.600 -3.116 -5.484) 6.507 4.150 ( -2.150 3.493 -1.390) 4.331 4.219 ( 2.527 1.873 -4.083) 5.154 4.253 ( 0.555 1.055 -3.777) 3.961 4.317 ( 1.492 0.535 -3.807) 4.124 4.390 ( 0.973 1.314 -5.648) 5.880 4.441 ( 0.782 2.028 -5.070) 5.516 4.461 ( 0.238 -0.645 -3.893) 3.953 4.576 ( -0.245 -2.120 -1.542) 2.633 4.602 ( -0.417 -1.104 -5.769) 5.889 4.632 ( 0.207 -2.409 -9.244) 9.555 4.684 ( 1.941 -1.430 -7.112) 7.510 4.759 ( -1.392 -0.225 -1.343) 1.947 4.857 ( 0.754 -2.855 0.987) 3.113 4.936 ( 0.191 -0.862 1.340) 1.604 4.973 ( 0.729 -0.034 -1.918) 2.052 5.143 ( -0.273 -1.159 -0.311) 1.231 5.166 ( 0.373 -0.138 0.213) 0.451 5.193 ( 0.167 -2.161 -0.901) 2.347 5.530 ( -0.340 -3.805 1.156) 3.991 5.580 ( 1.838 -0.372 3.174) 3.687 5.612 ( -0.899 0.269 3.397) 3.524 5.679 ( -0.455 1.478 -1.957) 2.494 5.710 ( -2.970 -0.362 3.774) 4.817 5.772 ( -0.571 4.681 0.571) 4.751 5.808 ( -0.057 4.013 5.946) 7.173 5.956 ( 0.182 2.098 3.367) 3.971 5.991 ( -0.464 -0.917 -1.195) 1.576 6.032 ( 0.613 0.673 -0.345) 0.973 6.128 ( 3.137 0.284 -2.326) 3.915 6.182 ( -2.475 2.939 -3.917) 5.487 6.249 ( -0.176 0.382 -0.627) 0.755 6.291 ( 0.426 3.329 0.477) 3.390 6.347 ( 0.990 -0.446 -2.934) 3.128 6.388 ( 3.626 -0.164 2.062) 4.174 6.454 ( -0.294 3.444 -3.371) 4.828 6.488 ( -2.416 -3.202 -1.140) 4.170 6.553 ( 1.282 3.520 -2.495) 4.501 6.600 ( -0.130 5.887 -1.370) 6.046 6.681 ( 0.863 2.046 2.753) 3.537 6.807 ( -0.617 -3.211 4.166) 5.296 6.857 ( -2.345 0.963 -3.542) 4.356 6.964 ( -0.690 0.615 1.082) 1.424 7.021 ( -1.148 -0.349 -0.291) 1.235 7.049 ( 1.725 -0.384 0.789) 1.936 7.084 ( 2.112 0.386 0.328) 2.172 7.141 ( 0.516 0.185 -2.444) 2.505 7.192 ( -1.147 1.186 -2.064) 2.643 7.601 ( -0.600 0.243 1.888) 1.996 7.603 ( 0.112 1.308 3.724) 3.948 7.666 ( -0.575 -2.614 9.605) 9.971 7.778 ( -0.708 -2.332 0.314) 2.458 7.799 ( -0.003 -1.915 -1.301) 2.315 7.819 ( -2.151 -2.501 4.618) 5.676 7.870 ( -1.778 -0.341 3.817) 4.224 7.900 ( 1.644 -2.314 0.442) 2.873 8.276 ( 2.734 -2.906 7.183) 8.217 8.305 ( -1.989 -1.373 0.172) 2.423 8.363 ( 1.538 -0.953 0.172) 1.818 8.422 ( -2.945 0.903 -5.081) 5.942 8.625 ( 4.327 -5.104 -5.342) 8.562 8.677 ( -0.662 -1.912 -11.234) 11.415 8.826 ( 0.056 1.263 -9.465) 9.549 8.857 ( 2.212 -0.486 -7.036) 7.391 9.289 ( -1.275 -0.860 -0.778) 1.724 9.316 ( 1.296 -1.160 0.901) 1.959 9.384 ( 3.939 -2.236 -2.160) 5.018 9.590 ( -3.930 -9.173 -5.561) 11.425 ======================= Grid point 48 (24/40) ======================= q-point: (-0.50 0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.689 ( 4.074 2.486 8.795) 10.007 0.987 ( -9.970 3.208 15.385) 18.612 1.056 ( -4.679 9.086 9.171) 13.731 1.079 ( 8.633 4.742 10.936) 14.717 1.186 ( -2.992 6.309 6.693) 9.672 1.288 ( -4.190 -1.298 1.220) 4.553 1.367 ( 5.882 12.034 9.941) 16.680 1.404 ( -0.384 6.162 7.866) 9.999 1.747 ( -5.356 1.837 14.167) 15.257 1.851 ( -5.306 0.775 6.201) 8.198 1.898 ( -2.273 3.040 6.115) 7.197 1.963 ( -7.841 2.824 3.645) 9.096 1.999 ( -0.933 3.972 1.228) 4.261 2.062 ( 2.207 2.527 4.807) 5.862 2.180 ( 0.163 2.742 11.227) 11.558 2.202 ( 0.507 -2.699 3.204) 4.220 2.227 ( 3.319 -1.016 0.203) 3.477 2.274 ( -1.724 -0.835 -1.276) 2.302 2.295 ( 5.229 -2.892 -4.277) 7.349 2.318 ( 3.935 3.330 2.668) 5.804 2.392 ( 0.285 1.098 -3.321) 3.509 2.436 ( 2.430 3.432 -2.583) 4.935 2.492 ( -1.871 1.487 6.240) 6.682 2.512 ( -1.628 0.840 -4.548) 4.903 2.651 ( 0.087 -4.062 0.695) 4.122 2.673 ( -0.998 -2.534 4.692) 5.425 2.689 ( 0.633 -3.419 6.597) 7.458 2.749 ( -5.847 0.783 9.080) 10.828 2.829 ( 1.390 -0.783 4.417) 4.697 2.927 ( -1.952 -5.087 1.402) 5.626 2.932 ( 1.698 -3.778 6.387) 7.613 2.967 ( -3.982 -2.445 1.327) 4.857 3.021 ( -1.338 1.290 7.422) 7.651 3.069 ( 4.402 0.152 2.036) 4.852 3.125 ( -3.679 -0.863 5.161) 6.397 3.212 ( 1.069 -0.678 0.989) 1.607 3.219 ( 2.619 -4.435 3.420) 6.182 3.248 ( -5.267 -1.247 0.809) 5.473 3.407 ( -4.789 3.243 0.123) 5.785 3.500 ( 0.881 -1.717 2.468) 3.133 3.532 ( 1.932 0.033 2.419) 3.096 3.565 ( 2.764 -1.449 1.315) 3.387 3.620 ( 0.027 0.911 0.646) 1.117 3.656 ( -0.475 4.030 1.531) 4.337 3.670 ( 1.079 -2.416 -1.345) 2.968 3.729 ( 0.796 -1.639 -3.755) 4.174 3.794 ( -1.008 -0.502 1.185) 1.635 3.879 ( -1.589 0.101 1.886) 2.468 3.932 ( 0.700 0.131 0.498) 0.869 3.979 ( 1.728 1.223 0.909) 2.304 4.013 ( -0.625 3.828 -2.796) 4.782 4.046 ( -1.461 -1.969 -3.388) 4.182 4.103 ( -1.719 2.760 -0.766) 3.340 4.115 ( 4.090 -0.722 -5.655) 7.016 4.217 ( -0.532 2.207 -3.555) 4.218 4.278 ( 0.298 0.504 -3.300) 3.352 4.331 ( -0.695 0.302 -5.280) 5.334 4.374 ( 0.697 1.810 -4.213) 4.639 4.439 ( 0.559 3.299 -4.772) 5.828 4.471 ( 0.988 -0.355 -4.812) 4.925 4.561 ( 0.998 -1.545 -1.910) 2.651 4.583 ( 1.350 -3.293 -3.505) 4.995 4.639 ( 2.567 -1.194 -7.091) 7.635 4.678 ( -0.038 -1.929 -9.083) 9.286 4.755 ( 1.546 -0.406 -0.643) 1.723 4.856 ( -0.690 -2.503 -0.208) 2.605 4.954 ( -0.859 0.060 1.246) 1.515 4.975 ( -0.071 -0.227 -1.051) 1.077 5.146 ( -0.155 -1.588 1.470) 2.169 5.178 ( 0.054 -1.687 -0.369) 1.727 5.187 ( 0.258 -0.620 -2.719) 2.801 5.525 ( 0.078 -3.746 1.816) 4.164 5.577 ( -3.028 1.092 4.241) 5.324 5.608 ( 0.109 0.250 0.997) 1.033 5.664 ( 1.347 0.663 -2.060) 2.550 5.722 ( 1.565 -0.736 5.568) 5.830 5.764 ( -0.501 3.912 2.256) 4.544 5.840 ( -0.589 4.128 4.174) 5.900 5.952 ( -0.535 1.261 1.026) 1.711 5.992 ( -1.197 1.513 0.130) 1.934 6.011 ( 0.874 0.887 -0.235) 1.267 6.158 ( -1.314 -2.640 -3.737) 4.760 6.220 ( 1.648 0.680 -2.882) 3.389 6.248 ( 3.176 0.423 2.042) 3.799 6.287 ( -1.341 3.779 -2.861) 4.926 6.321 ( -2.856 1.798 -2.622) 4.274 6.367 ( -1.725 -1.491 -2.250) 3.203 6.439 ( 1.380 4.030 -1.099) 4.399 6.481 ( 1.120 -1.296 0.010) 1.713 6.572 ( -0.399 2.872 -2.615) 3.904 6.617 ( 1.328 4.435 -1.084) 4.755 6.692 ( -2.699 4.225 1.194) 5.153 6.785 ( 0.827 -1.572 3.795) 4.190 6.828 ( 2.209 -0.846 -0.808) 2.500 6.996 ( 1.271 -0.741 3.480) 3.778 7.000 ( -0.727 -0.767 0.135) 1.066 7.067 ( 0.257 -0.268 -1.119) 1.179 7.093 ( -3.370 2.312 -2.200) 4.642 7.124 ( 0.531 -0.621 -1.888) 2.057 7.192 ( 1.719 1.101 -1.356) 2.451 7.596 ( -0.340 0.774 2.205) 2.362 7.607 ( -0.582 0.618 2.817) 2.942 7.704 ( -3.336 -3.087 9.114) 10.184 7.757 ( 0.290 -2.912 4.768) 5.594 7.800 ( 1.537 -2.545 3.250) 4.405 7.806 ( 1.334 -0.658 1.834) 2.361 7.845 ( -0.190 -0.197 -0.289) 0.398 7.912 ( -1.320 -2.517 -0.020) 2.842 8.280 ( -1.458 -2.281 1.953) 3.338 8.311 ( -1.234 -0.491 0.703) 1.503 8.369 ( -1.104 -1.061 -0.185) 1.542 8.431 ( 4.156 -0.867 0.920) 4.344 8.599 ( -1.559 -3.154 -9.382) 10.020 8.693 ( 2.354 -3.834 -8.755) 9.844 8.817 ( 2.062 1.048 -9.328) 9.610 8.871 ( 0.314 -0.211 -7.412) 7.421 9.277 ( 0.896 -0.572 -0.533) 1.188 9.326 ( -0.952 -1.428 0.633) 1.829 9.417 ( -5.902 -3.214 -2.800) 7.281 9.542 ( 7.833 -7.381 -3.403) 11.288 ======================= Grid point 49 (25/40) ======================= q-point: ( 0.00 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.851 ( -12.187 6.205 8.319) 16.007 0.952 ( 3.861 0.832 4.165) 5.740 1.100 ( 9.710 0.769 2.569) 10.074 1.289 ( -7.439 6.263 4.646) 10.778 1.351 ( -0.104 8.434 8.262) 11.807 1.413 ( -0.657 13.943 11.250) 17.928 1.572 ( -7.646 11.868 5.513) 15.156 1.597 ( 2.991 10.438 6.529) 12.670 1.730 ( 2.937 -0.154 6.553) 7.182 1.888 ( -0.048 5.046 12.877) 13.830 1.971 ( -5.767 0.886 3.124) 6.618 2.007 ( 2.404 5.645 5.171) 8.024 2.038 ( 3.763 -2.569 2.774) 5.335 2.099 ( -1.913 2.832 -0.095) 3.419 2.123 ( 2.469 -0.703 2.565) 3.629 2.209 ( -7.029 -1.529 -1.178) 7.289 2.243 ( 0.962 0.952 -2.184) 2.569 2.282 ( -0.049 -0.953 1.403) 1.696 2.305 ( 1.210 6.078 3.025) 6.896 2.367 ( 3.742 0.423 3.558) 5.181 2.401 ( -1.296 3.855 -3.861) 5.608 2.478 ( -3.641 0.851 3.704) 5.263 2.534 ( -1.654 2.363 0.815) 2.998 2.578 ( -2.322 -5.260 3.189) 6.575 2.608 ( 1.699 -1.159 5.183) 5.576 2.633 ( -0.637 0.728 0.706) 1.197 2.669 ( 1.370 -1.087 3.173) 3.623 2.747 ( -3.049 -4.059 1.557) 5.310 2.776 ( -1.353 -0.261 4.909) 5.099 2.843 ( 4.220 -4.307 -0.004) 6.029 2.853 ( -0.830 -1.982 1.504) 2.623 2.968 ( 0.684 -0.242 1.108) 1.324 2.988 ( -0.948 -0.030 3.402) 3.532 3.059 ( -1.165 0.171 2.247) 2.536 3.098 ( -1.701 2.699 5.947) 6.749 3.127 ( -0.533 -1.313 1.563) 2.110 3.232 ( 1.153 -2.060 0.783) 2.488 3.308 ( -4.306 -2.303 0.041) 4.883 3.323 ( 3.821 -0.274 1.992) 4.318 3.454 ( 5.580 -8.364 -4.014) 10.826 3.499 ( -0.756 -0.698 1.010) 1.442 3.528 ( 0.959 -0.973 -0.594) 1.490 3.603 ( -2.391 -5.125 -0.986) 5.740 3.643 ( -0.558 -1.145 -1.404) 1.896 3.669 ( -4.191 3.203 1.356) 5.447 3.762 ( 1.205 1.156 0.283) 1.693 3.783 ( 0.144 0.137 -1.550) 1.563 3.888 ( -0.732 -2.096 -4.046) 4.615 3.900 ( 3.006 -0.637 -0.118) 3.075 3.952 ( 0.943 -4.977 -2.150) 5.503 4.031 ( -1.108 1.676 -0.261) 2.026 4.099 ( 1.191 1.995 -0.191) 2.331 4.114 ( -1.329 4.324 3.268) 5.581 4.213 ( 2.626 -1.760 -1.392) 3.454 4.234 ( -2.835 2.770 -1.188) 4.138 4.283 ( 0.359 2.218 -0.636) 2.335 4.358 ( 1.025 3.451 -0.625) 3.654 4.406 ( 1.014 0.254 -2.139) 2.381 4.423 ( -0.632 -2.161 -2.137) 3.104 4.482 ( 0.219 1.270 -4.186) 4.380 4.519 ( 0.336 -2.017 -1.167) 2.354 4.570 ( 0.851 -2.411 -6.068) 6.585 4.621 ( 0.004 1.127 -5.295) 5.414 4.665 ( 0.595 -0.417 -3.971) 4.037 4.760 ( -1.645 0.285 -1.279) 2.103 4.815 ( 0.852 -1.501 1.138) 2.067 4.895 ( 0.384 -2.788 -1.676) 3.276 4.963 ( 1.013 -1.201 -3.362) 3.711 5.121 ( 0.040 -1.140 0.139) 1.149 5.135 ( 0.848 -3.014 0.863) 3.248 5.185 ( -0.235 1.736 3.016) 3.488 5.447 ( -0.724 -4.518 2.312) 5.127 5.587 ( 0.317 1.023 3.144) 3.321 5.618 ( -0.259 0.422 3.380) 3.416 5.708 ( -0.812 0.392 0.874) 1.255 5.728 ( -2.808 2.971 0.213) 4.094 5.864 ( -1.168 3.863 1.352) 4.256 5.877 ( 2.903 3.025 4.870) 6.426 5.955 ( -0.562 -2.355 -2.651) 3.590 5.999 ( 0.751 1.589 1.478) 2.297 6.053 ( -0.830 2.319 1.539) 2.904 6.155 ( 2.625 2.334 -1.772) 3.934 6.233 ( -2.915 2.054 -1.133) 3.742 6.276 ( 0.038 1.618 -3.126) 3.520 6.287 ( 1.185 -3.399 -1.309) 3.831 6.365 ( 0.739 1.678 -1.550) 2.401 6.420 ( 2.830 4.199 3.337) 6.064 6.475 ( -3.700 2.359 0.960) 4.492 6.542 ( -0.209 3.379 -3.734) 5.040 6.588 ( 0.912 -0.116 -0.451) 1.023 6.674 ( 0.251 -1.600 5.779) 6.001 6.696 ( -1.018 2.993 2.185) 3.843 6.754 ( -0.282 -0.369 -0.273) 0.538 6.881 ( -0.027 1.460 -1.074) 1.812 6.974 ( 0.740 -0.565 -0.731) 1.184 7.005 ( -1.231 -1.278 -0.502) 1.845 7.041 ( -1.954 0.028 -0.211) 1.965 7.083 ( 2.423 -0.867 -0.931) 2.736 7.154 ( 2.731 0.718 -3.238) 4.297 7.216 ( -1.383 0.949 -1.635) 2.342 7.591 ( -0.528 -2.099 3.452) 4.074 7.619 ( -0.336 -0.811 3.797) 3.897 7.633 ( 0.631 0.873 2.046) 2.312 7.712 ( -1.124 -3.526 3.481) 5.081 7.743 ( -1.807 -3.414 5.525) 6.741 7.768 ( -0.608 -3.099 0.438) 3.189 7.854 ( 0.270 -0.826 1.074) 1.382 7.870 ( 0.080 -0.745 -0.225) 0.783 8.205 ( 3.006 -3.824 5.918) 7.661 8.269 ( -2.080 -2.515 0.305) 3.278 8.345 ( 1.319 -0.693 -0.814) 1.698 8.416 ( -5.658 -2.590 -3.934) 7.362 8.532 ( 5.885 -2.308 -3.806) 7.378 8.642 ( -0.051 -1.833 -9.914) 10.082 8.846 ( 1.110 0.634 -9.962) 10.044 8.850 ( 1.337 0.045 -8.938) 9.038 9.268 ( -0.491 -1.286 -1.631) 2.134 9.290 ( 1.076 -1.241 -0.233) 1.660 9.335 ( 1.872 -2.674 -2.490) 4.106 9.424 ( -1.681 -6.994 -2.547) 7.631 ======================= Grid point 50 (26/40) ======================= q-point: (-0.50 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.744 ( 4.958 4.181 5.765) 8.678 1.063 ( -9.074 3.025 3.429) 10.161 1.105 ( 1.621 2.287 7.466) 7.975 1.232 ( 2.159 1.172 3.559) 4.325 1.378 ( -2.236 12.175 9.174) 15.407 1.395 ( -3.003 15.657 9.032) 18.323 1.545 ( 0.874 8.507 8.580) 12.114 1.622 ( 2.989 12.645 8.298) 15.417 1.783 ( -5.341 -1.090 6.518) 8.496 1.841 ( -4.594 1.195 7.280) 8.691 1.955 ( 1.779 2.797 4.379) 5.492 2.037 ( -3.184 3.774 3.353) 5.968 2.066 ( -0.221 -0.081 -0.914) 0.944 2.125 ( 0.302 -1.947 1.095) 2.254 2.135 ( -0.497 2.721 -0.111) 2.768 2.218 ( 1.517 -1.002 -0.494) 1.884 2.219 ( 5.045 1.612 1.111) 5.412 2.265 ( -0.827 2.094 3.139) 3.863 2.290 ( -4.229 4.248 2.183) 6.379 2.382 ( 0.269 0.127 -2.648) 2.664 2.432 ( -1.376 3.454 4.428) 5.782 2.474 ( 2.380 -0.913 4.241) 4.948 2.516 ( -3.095 0.540 0.662) 3.211 2.550 ( 0.308 -3.972 4.043) 5.676 2.579 ( 2.485 3.403 0.714) 4.274 2.640 ( 1.568 -0.376 6.071) 6.281 2.648 ( 0.221 -0.328 1.565) 1.614 2.750 ( -1.601 -0.225 1.900) 2.495 2.794 ( -1.330 -0.828 5.195) 5.426 2.831 ( -1.572 -2.835 1.427) 3.542 2.859 ( -1.420 -2.937 4.696) 5.718 2.941 ( -1.527 -0.321 0.535) 1.650 3.021 ( 0.158 -1.907 4.630) 5.010 3.077 ( 2.045 -0.280 1.218) 2.397 3.096 ( 0.429 -3.528 3.439) 4.945 3.163 ( 1.170 1.718 3.411) 3.994 3.184 ( -0.915 -2.300 -3.271) 4.102 3.246 ( -2.444 -0.176 -0.562) 2.513 3.384 ( 2.365 -6.849 -4.768) 8.674 3.440 ( -5.246 -3.444 0.604) 6.305 3.494 ( -0.582 -2.794 0.593) 2.915 3.563 ( -1.764 -1.654 -1.802) 3.016 3.593 ( 3.596 -1.625 -0.389) 3.965 3.662 ( 2.033 1.037 0.655) 2.374 3.692 ( 4.567 -1.743 -0.883) 4.967 3.725 ( -2.153 2.556 2.581) 4.223 3.811 ( -1.972 2.580 0.688) 3.319 3.864 ( 1.488 -1.868 1.346) 2.741 3.935 ( -2.934 -2.295 -3.946) 5.427 3.958 ( -1.842 -2.413 -2.242) 3.774 4.000 ( 4.476 2.301 1.546) 5.265 4.067 ( -2.871 -0.005 -2.598) 3.873 4.116 ( 3.061 -0.361 -2.182) 3.776 4.193 ( -1.946 4.547 2.694) 5.632 4.269 ( 2.057 -1.357 -3.216) 4.051 4.289 ( -0.344 4.365 -0.320) 4.390 4.347 ( -0.818 1.151 -2.489) 2.862 4.402 ( -0.330 0.376 -0.803) 0.946 4.441 ( 1.279 -0.933 -3.037) 3.425 4.491 ( 0.541 0.686 0.050) 0.875 4.514 ( 0.582 -0.834 -2.212) 2.435 4.559 ( -0.690 -0.731 -4.807) 4.911 4.617 ( 2.796 -0.617 -4.717) 5.518 4.642 ( -0.166 -1.266 -5.757) 5.897 4.757 ( 1.790 0.717 -0.985) 2.166 4.819 ( -0.819 -1.456 0.311) 1.700 4.919 ( -0.009 -2.736 -0.934) 2.891 4.973 ( 0.086 -0.564 -4.209) 4.247 5.109 ( -0.298 -2.213 2.002) 2.999 5.132 ( -0.897 -2.399 -0.667) 2.646 5.197 ( -0.533 1.526 2.173) 2.708 5.443 ( 0.094 -4.514 2.543) 5.182 5.605 ( -1.581 1.230 4.737) 5.143 5.611 ( -0.860 0.650 1.526) 1.868 5.687 ( 1.958 1.263 -0.212) 2.339 5.735 ( 1.836 2.123 2.389) 3.686 5.839 ( -1.603 3.061 3.866) 5.185 5.904 ( -1.633 2.032 0.644) 2.685 5.960 ( 0.862 -0.288 -0.451) 1.014 6.009 ( -1.057 -0.054 -1.132) 1.549 6.048 ( 0.557 3.762 3.572) 5.218 6.153 ( -1.835 1.661 -2.777) 3.720 6.226 ( 2.466 -1.290 -0.595) 2.846 6.256 ( -0.312 1.176 -1.122) 1.655 6.332 ( 2.627 -0.652 -2.626) 3.771 6.349 ( -2.137 1.435 -4.542) 5.221 6.396 ( -1.899 5.341 2.957) 6.393 6.488 ( 1.371 1.710 2.830) 3.579 6.524 ( 1.098 3.637 -1.898) 4.247 6.594 ( -0.666 0.269 -1.187) 1.388 6.677 ( -1.073 -1.029 5.137) 5.348 6.717 ( -0.366 0.777 3.926) 4.019 6.762 ( 0.389 1.281 -1.162) 1.772 6.855 ( 0.833 2.379 -3.265) 4.125 6.972 ( -1.278 -1.811 0.503) 2.273 6.991 ( 1.350 0.054 1.447) 1.980 7.047 ( 1.322 -1.883 -1.671) 2.844 7.102 ( -0.008 -1.646 -2.090) 2.661 7.149 ( -2.964 2.398 -2.433) 4.523 7.216 ( 1.939 1.066 -1.520) 2.685 7.610 ( -1.023 -1.552 1.882) 2.646 7.610 ( 1.143 0.319 0.408) 1.255 7.647 ( -3.429 -1.415 6.273) 7.288 7.700 ( 0.545 -2.340 7.254) 7.641 7.733 ( 0.885 -3.980 3.153) 5.154 7.776 ( 0.504 -2.756 1.424) 3.143 7.834 ( -0.319 -0.529 0.035) 0.619 7.872 ( -0.512 -1.441 -0.565) 1.631 8.222 ( -2.928 -3.273 2.521) 5.064 8.294 ( -1.991 -1.200 -0.125) 2.328 8.343 ( 0.536 -1.880 0.105) 1.958 8.375 ( 5.917 -4.061 1.690) 7.372 8.556 ( -3.814 -0.792 -8.433) 9.289 8.627 ( 3.426 -2.611 -8.242) 9.300 8.834 ( 1.614 0.811 -10.238) 10.396 8.866 ( 1.239 -0.188 -8.785) 8.874 9.264 ( 0.922 -0.749 -1.320) 1.776 9.292 ( -1.054 -1.893 -0.657) 2.264 9.352 ( -2.335 -3.178 -2.190) 4.511 9.405 ( 3.575 -5.990 -2.445) 7.391 ======================= Grid point 51 (27/40) ======================= q-point: ( 0.00 0.38 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.959 ( -6.564 3.657 3.788) 8.414 1.021 ( 1.600 7.431 5.599) 9.441 1.089 ( 6.098 -1.896 3.848) 7.456 1.312 ( -9.260 -3.917 2.634) 10.394 1.524 ( 2.452 9.953 5.228) 11.507 1.666 ( 1.011 8.445 6.741) 10.852 1.678 ( 3.685 5.689 8.582) 10.935 1.792 ( 1.071 8.147 3.647) 8.990 1.855 ( -3.853 4.932 7.794) 9.996 1.916 ( -5.780 -0.611 1.671) 6.047 1.973 ( -5.841 0.702 1.682) 6.119 2.020 ( 2.827 0.798 4.988) 5.789 2.069 ( 3.374 0.485 6.119) 7.004 2.106 ( -2.549 -1.880 2.067) 3.782 2.160 ( 5.240 3.487 1.717) 6.524 2.180 ( -2.084 -0.592 3.095) 3.778 2.269 ( -1.575 2.192 2.088) 3.412 2.294 ( 0.233 0.450 0.934) 1.062 2.339 ( 1.997 -2.683 0.824) 3.445 2.408 ( -0.247 0.362 4.724) 4.744 2.461 ( -1.951 -1.849 1.471) 3.064 2.467 ( 3.233 4.353 1.213) 5.556 2.498 ( -6.059 -0.025 0.139) 6.061 2.555 ( 3.646 -4.379 2.818) 6.357 2.590 ( 0.968 1.629 4.459) 4.844 2.630 ( -2.736 5.522 3.641) 7.158 2.706 ( -0.752 -0.278 -0.406) 0.898 2.748 ( -1.423 3.774 -5.888) 7.137 2.781 ( 0.226 -0.448 2.044) 2.105 2.818 ( 1.631 -1.051 0.284) 1.961 2.837 ( 0.095 2.056 -1.948) 2.833 2.896 ( -3.631 -2.946 -0.103) 4.677 3.024 ( -0.094 0.665 -4.954) 4.999 3.043 ( -2.722 -1.784 2.035) 3.838 3.103 ( 1.512 -1.464 -1.036) 2.346 3.134 ( -0.533 -1.004 1.601) 1.963 3.224 ( 0.360 1.323 0.331) 1.410 3.229 ( 2.060 -2.989 -2.850) 4.615 3.302 ( 5.013 -4.510 -2.748) 7.281 3.339 ( 2.667 -0.726 1.953) 3.384 3.454 ( 0.339 -2.921 -2.760) 4.033 3.493 ( -0.597 -2.849 -0.188) 2.917 3.530 ( -4.334 -1.868 1.156) 4.859 3.602 ( -1.291 -2.120 -1.053) 2.696 3.739 ( -0.831 2.145 1.879) 2.970 3.772 ( -0.745 -0.903 -1.009) 1.545 3.798 ( 0.867 -0.168 0.560) 1.045 3.848 ( -0.126 0.711 -1.644) 1.795 3.863 ( 1.021 -3.636 -2.850) 4.732 3.911 ( 3.293 2.114 2.246) 4.512 4.022 ( -0.668 -2.345 1.309) 2.768 4.098 ( 3.527 -4.539 -0.060) 5.749 4.150 ( -6.142 2.946 1.604) 6.998 4.226 ( -0.055 2.901 2.084) 3.573 4.273 ( -1.602 1.112 1.580) 2.510 4.315 ( 2.138 0.844 0.649) 2.389 4.376 ( -0.452 -0.692 -1.612) 1.811 4.401 ( 0.903 -0.444 -0.864) 1.326 4.426 ( -0.695 0.800 -0.423) 1.142 4.442 ( 1.215 -2.479 -2.536) 3.749 4.545 ( -0.142 1.562 -2.092) 2.615 4.561 ( -0.031 1.189 -0.624) 1.343 4.640 ( -0.163 1.098 -3.108) 3.300 4.662 ( -0.028 -0.047 -1.910) 1.911 4.769 ( -0.736 0.641 -1.572) 1.851 4.794 ( 0.118 -0.816 0.771) 1.128 4.854 ( 0.777 -0.957 -2.661) 2.932 4.925 ( 1.149 -2.661 -4.011) 4.949 5.088 ( 1.131 -1.438 1.614) 2.439 5.100 ( 0.312 -1.152 0.829) 1.453 5.232 ( -0.611 2.887 4.685) 5.537 5.363 ( -0.794 -4.117 3.723) 5.607 5.611 ( -0.945 1.211 2.499) 2.933 5.629 ( 0.087 0.517 2.985) 3.030 5.718 ( -1.000 1.011 1.662) 2.187 5.786 ( -2.221 1.880 -0.502) 2.953 5.864 ( 1.063 -1.432 3.686) 4.095 5.928 ( 1.479 1.498 -1.390) 2.522 5.949 ( -0.771 1.097 0.271) 1.368 6.005 ( 0.316 -0.870 0.865) 1.267 6.114 ( -0.382 3.297 2.125) 3.941 6.203 ( 0.453 1.033 1.735) 2.070 6.233 ( 2.538 -0.143 -0.222) 2.551 6.263 ( -2.356 1.418 -1.102) 2.962 6.305 ( -1.549 0.757 -3.941) 4.302 6.364 ( 1.383 -1.077 -2.522) 3.071 6.486 ( 0.444 1.117 3.383) 3.590 6.518 ( -1.717 -0.479 6.601) 6.837 6.559 ( -0.544 -0.096 -0.105) 0.562 6.591 ( 0.939 0.324 -4.499) 4.607 6.681 ( 0.751 3.868 3.273) 5.122 6.727 ( -1.190 3.420 0.330) 3.636 6.813 ( 0.382 3.489 -2.290) 4.190 6.912 ( 0.939 1.106 0.878) 1.696 6.939 ( 0.431 -2.113 -2.192) 3.075 6.985 ( -1.856 -0.377 1.749) 2.579 7.033 ( -0.964 -1.665 -1.836) 2.659 7.048 ( 1.324 -2.803 -1.309) 3.365 7.152 ( 2.032 -0.406 -0.759) 2.207 7.213 ( -1.124 -1.502 -0.232) 1.890 7.553 ( -0.386 -0.966 5.967) 6.057 7.599 ( -1.303 -2.099 2.419) 3.458 7.626 ( 0.387 -0.853 3.489) 3.612 7.654 ( -0.346 -2.559 3.329) 4.213 7.702 ( -1.031 -0.777 3.629) 3.852 7.718 ( 0.120 -1.787 2.259) 2.882 7.848 ( 0.388 0.058 -0.108) 0.407 7.857 ( -0.447 -0.508 -0.035) 0.678 8.153 ( 1.521 -1.242 2.404) 3.104 8.208 ( -2.175 -3.365 0.105) 4.008 8.339 ( 0.972 0.078 -2.192) 2.399 8.363 ( -1.629 -1.744 -3.400) 4.154 8.534 ( 2.842 1.295 -5.027) 5.918 8.605 ( 0.649 -2.063 -7.703) 8.001 8.851 ( 1.742 0.344 -10.312) 10.464 8.859 ( 0.869 0.253 -10.983) 11.020 9.248 ( 0.352 -0.572 -2.157) 2.259 9.271 ( 0.663 -0.964 -1.589) 1.973 9.291 ( 0.692 -1.528 -2.700) 3.179 9.328 ( -0.411 -3.320 -2.398) 4.116 ======================= Grid point 52 (28/40) ======================= q-point: (-0.50 0.38 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.854 ( 2.109 6.743 3.958) 8.099 1.055 ( -4.815 -2.587 -0.904) 5.541 1.181 ( -1.894 4.161 9.700) 10.723 1.252 ( 5.702 0.801 5.965) 8.291 1.591 ( -0.439 8.613 4.440) 9.700 1.681 ( -4.421 7.549 3.996) 9.618 1.694 ( -0.163 8.586 8.669) 12.202 1.737 ( -9.079 1.287 4.958) 10.424 1.826 ( 1.210 7.156 8.167) 10.926 1.898 ( 1.210 2.608 2.237) 3.643 1.935 ( 7.913 -3.451 3.732) 9.405 2.031 ( 0.801 -0.003 5.369) 5.429 2.087 ( -2.162 1.752 -1.188) 3.026 2.134 ( -5.575 -2.227 -1.305) 6.144 2.157 ( 0.957 2.955 5.018) 5.902 2.227 ( -2.364 -2.068 0.425) 3.169 2.245 ( -0.564 -0.989 3.683) 3.855 2.304 ( 2.544 3.469 1.490) 4.552 2.336 ( -1.611 -1.120 5.297) 5.649 2.398 ( -3.074 1.972 3.198) 4.854 2.442 ( 0.258 0.675 -1.594) 1.750 2.457 ( -0.218 -2.486 0.849) 2.636 2.494 ( -1.140 -2.418 4.462) 5.201 2.561 ( 1.444 5.977 2.248) 6.547 2.571 ( 1.976 3.300 1.960) 4.317 2.684 ( -3.180 4.735 -0.321) 5.713 2.711 ( 1.630 -1.732 1.417) 2.768 2.747 ( -0.784 -1.770 4.461) 4.863 2.774 ( 0.404 0.540 -1.000) 1.206 2.835 ( -0.506 3.855 -0.967) 4.006 2.877 ( 3.601 0.116 -1.143) 3.780 2.941 ( 5.209 1.080 5.605) 7.727 2.962 ( -3.812 -0.599 -3.961) 5.530 3.013 ( 3.113 -5.868 -2.427) 7.072 3.073 ( -1.931 -0.315 0.998) 2.196 3.131 ( 1.329 -3.297 -4.222) 5.519 3.185 ( -2.342 -2.091 -2.446) 3.980 3.243 ( 0.222 2.505 0.316) 2.534 3.289 ( -3.501 -1.241 -0.394) 3.735 3.360 ( -2.829 -4.799 -3.875) 6.786 3.426 ( 0.108 -3.467 0.306) 3.482 3.517 ( 2.779 -2.609 -2.171) 4.387 3.546 ( 1.072 -2.214 1.095) 2.692 3.628 ( 2.121 -2.117 0.105) 2.998 3.736 ( 0.584 1.906 3.796) 4.287 3.750 ( -0.110 0.218 -0.222) 0.330 3.819 ( -0.217 -2.138 -1.402) 2.565 3.848 ( 0.412 -0.975 -1.404) 1.758 3.859 ( -0.899 -0.862 -2.241) 2.564 3.976 ( -6.370 2.878 1.287) 7.107 4.000 ( -0.101 -4.639 0.138) 4.642 4.073 ( 6.118 4.271 3.724) 8.339 4.116 ( -3.177 -0.836 -0.594) 3.338 4.216 ( 4.653 -3.131 -0.053) 5.609 4.270 ( -2.498 3.062 2.430) 4.639 4.340 ( -0.896 0.166 1.392) 1.664 4.363 ( -0.327 0.711 -2.280) 2.411 4.391 ( 0.813 -0.342 -1.400) 1.655 4.440 ( 0.608 -0.173 -0.067) 0.636 4.481 ( -0.990 -1.073 -0.884) 1.707 4.542 ( 0.805 2.352 -0.329) 2.508 4.555 ( 0.480 0.589 -2.540) 2.652 4.613 ( 0.615 0.135 -2.324) 2.408 4.634 ( 0.586 0.069 -2.502) 2.571 4.776 ( 1.368 0.985 -1.500) 2.257 4.797 ( -0.346 -0.848 0.534) 1.060 4.879 ( 0.030 -0.819 -2.834) 2.951 4.946 ( 0.189 -2.183 -4.482) 4.989 5.073 ( -1.351 -1.166 1.698) 2.464 5.092 ( -0.821 -1.746 0.515) 1.997 5.239 ( -0.724 2.633 4.472) 5.240 5.360 ( -0.240 -3.940 3.917) 5.561 5.616 ( 0.485 0.645 2.334) 2.469 5.632 ( -1.200 0.539 2.603) 2.916 5.714 ( 0.670 1.901 2.453) 3.176 5.789 ( 2.448 2.456 0.337) 3.484 5.848 ( -2.247 -1.274 2.758) 3.779 5.925 ( -1.085 0.381 0.661) 1.326 5.962 ( 0.638 0.405 -1.224) 1.438 6.006 ( -0.609 -0.441 0.821) 1.113 6.129 ( -0.046 3.868 2.477) 4.593 6.186 ( -1.383 0.869 0.142) 1.639 6.206 ( -0.250 0.346 0.338) 0.545 6.284 ( 0.113 1.686 -2.730) 3.210 6.310 ( 3.446 -1.511 -1.163) 3.939 6.364 ( -0.742 0.123 -3.945) 4.016 6.479 ( -1.505 2.058 3.914) 4.672 6.500 ( 0.159 -0.630 4.106) 4.157 6.560 ( 0.310 0.013 0.811) 0.868 6.601 ( 0.219 -0.757 -1.430) 1.633 6.683 ( -1.448 4.431 1.102) 4.790 6.733 ( 0.857 2.785 1.570) 3.310 6.839 ( 0.232 4.188 -1.938) 4.621 6.895 ( 0.413 1.723 -1.929) 2.619 6.932 ( -1.430 -2.051 -0.698) 2.596 6.991 ( 1.403 -0.688 1.878) 2.443 7.000 ( 0.929 -2.442 -1.591) 3.059 7.054 ( -0.473 -3.172 -1.415) 3.505 7.169 ( -1.881 0.002 -0.483) 1.942 7.213 ( 1.397 -1.555 -0.038) 2.091 7.569 ( -1.621 -1.339 5.357) 5.755 7.596 ( 1.118 -1.593 4.437) 4.845 7.642 ( -2.869 -0.176 0.769) 2.976 7.667 ( 0.197 -2.364 2.148) 3.200 7.676 ( 0.701 -0.489 5.878) 5.940 7.716 ( -0.858 -2.960 2.923) 4.248 7.832 ( 0.018 0.202 -0.500) 0.540 7.849 ( 0.070 -0.935 -0.219) 0.963 8.179 ( -1.570 -0.925 0.784) 1.984 8.241 ( 1.149 -3.842 1.152) 4.172 8.312 ( 1.869 -0.038 -1.792) 2.590 8.338 ( 0.332 -0.890 -2.049) 2.258 8.555 ( -1.722 0.406 -6.941) 7.163 8.591 ( 2.253 -1.424 -7.232) 7.707 8.848 ( 1.475 0.645 -10.933) 11.051 8.864 ( 1.819 -0.152 -10.160) 10.322 9.252 ( 0.610 -0.442 -1.999) 2.136 9.261 ( -0.569 -1.114 -1.831) 2.218 9.302 ( -0.494 -1.798 -2.291) 2.954 9.320 ( 1.618 -2.944 -2.688) 4.303 ======================= Grid point 53 (29/40) ======================= q-point: ( 0.00 -0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.029 ( 1.281 -3.737 3.273) 5.130 1.029 ( 1.281 3.737 3.273) 5.130 1.183 ( -3.701 -8.323 4.993) 10.387 1.183 ( -3.701 8.323 4.993) 10.387 1.707 ( 1.905 -6.451 1.578) 6.909 1.707 ( 1.905 6.451 1.578) 6.909 1.773 ( -0.892 -1.602 6.113) 6.382 1.773 ( -0.892 1.602 6.113) 6.382 1.911 ( -2.965 -3.405 6.540) 7.947 1.911 ( -2.965 3.405 6.540) 7.947 2.014 ( -2.371 -1.271 3.416) 4.348 2.014 ( -2.371 1.271 3.416) 4.348 2.071 ( 2.830 -1.112 5.882) 6.621 2.071 ( 2.830 1.112 5.882) 6.621 2.225 ( -0.101 -4.357 2.101) 4.838 2.225 ( -0.101 4.357 2.101) 4.838 2.259 ( 1.038 -4.105 3.291) 5.363 2.259 ( 1.038 4.106 3.291) 5.363 2.348 ( -1.777 -5.006 5.224) 7.450 2.348 ( -1.777 5.006 5.224) 7.450 2.485 ( 0.753 -2.143 -1.206) 2.572 2.485 ( 0.753 2.143 -1.206) 2.572 2.523 ( -0.042 -1.350 -2.060) 2.463 2.523 ( -0.042 1.350 -2.060) 2.463 2.618 ( -2.445 -2.573 1.982) 4.065 2.618 ( -2.445 2.573 1.982) 4.065 2.771 ( 1.747 -2.659 0.001) 3.182 2.771 ( 1.747 2.659 0.001) 3.182 2.825 ( 1.323 -0.765 -1.062) 1.861 2.825 ( 1.323 0.765 -1.062) 1.861 2.870 ( -1.732 -7.414 -2.211) 7.928 2.870 ( -1.732 7.414 -2.211) 7.928 2.968 ( -2.880 -3.356 -1.937) 4.828 2.968 ( -2.880 3.356 -1.937) 4.828 3.116 ( 0.050 -0.414 -3.116) 3.144 3.116 ( 0.050 0.414 -3.116) 3.144 3.234 ( 4.600 -3.918 -4.663) 7.632 3.234 ( 4.600 3.918 -4.663) 7.632 3.285 ( 0.958 -2.116 1.911) 3.008 3.285 ( 0.958 2.116 1.911) 3.008 3.443 ( -0.162 -1.227 1.164) 1.699 3.443 ( -0.162 1.227 1.164) 1.699 3.551 ( -2.732 -2.984 -0.004) 4.046 3.551 ( -2.732 2.984 -0.004) 4.046 3.745 ( 0.499 -0.663 -2.584) 2.714 3.745 ( 0.499 0.663 -2.584) 2.714 3.805 ( -0.110 -1.623 -0.888) 1.853 3.805 ( -0.110 1.623 -0.888) 1.853 3.925 ( 0.004 -3.637 1.788) 4.053 3.925 ( 0.004 3.637 1.788) 4.053 4.008 ( 2.775 -3.482 4.183) 6.110 4.008 ( 2.775 3.482 4.183) 6.110 4.216 ( -5.262 -2.986 0.629) 6.083 4.216 ( -5.262 2.986 0.629) 6.083 4.307 ( 2.207 -1.635 2.086) 3.449 4.307 ( 2.207 1.635 2.086) 3.449 4.383 ( 1.315 -1.389 -1.579) 2.480 4.383 ( 1.315 1.389 -1.579) 2.480 4.424 ( -0.898 -0.433 -0.693) 1.215 4.424 ( -0.898 0.433 -0.693) 1.215 4.567 ( -0.187 -0.644 -0.522) 0.850 4.567 ( -0.187 0.644 -0.522) 0.850 4.659 ( -0.381 -0.542 -1.519) 1.658 4.659 ( -0.381 0.542 -1.519) 1.658 4.781 ( -0.133 -0.590 -0.605) 0.856 4.781 ( -0.133 0.590 -0.605) 0.856 4.871 ( 1.056 -2.490 -3.493) 4.417 4.871 ( 1.056 2.490 -3.493) 4.417 5.081 ( 0.802 -0.563 1.629) 1.901 5.081 ( 0.802 0.563 1.629) 1.901 5.291 ( -0.769 -3.358 4.643) 5.782 5.291 ( -0.769 3.358 4.643) 5.782 5.629 ( -0.673 -0.585 2.369) 2.531 5.629 ( -0.673 0.585 2.369) 2.531 5.757 ( -0.906 -2.901 2.005) 3.641 5.757 ( -0.906 2.901 2.005) 3.641 5.901 ( 0.443 -3.374 -0.825) 3.501 5.901 ( 0.443 3.374 -0.825) 3.501 5.979 ( -0.157 -1.591 1.476) 2.176 5.979 ( -0.157 1.591 1.476) 2.176 6.170 ( 0.516 -2.593 2.123) 3.391 6.170 ( 0.516 2.593 2.123) 3.391 6.272 ( -1.321 -1.485 0.125) 1.992 6.272 ( -1.321 1.485 0.125) 1.992 6.327 ( 0.942 -2.280 -3.681) 4.432 6.327 ( 0.942 2.280 -3.681) 4.432 6.496 ( -0.628 -0.875 6.351) 6.442 6.496 ( -0.628 0.875 6.351) 6.442 6.570 ( 0.072 -1.560 -2.705) 3.123 6.570 ( 0.072 1.560 -2.705) 3.123 6.774 ( 0.843 -3.185 -0.323) 3.310 6.774 ( 0.843 3.185 -0.323) 3.310 6.866 ( -0.999 -4.261 -2.352) 4.969 6.866 ( -0.999 4.261 -2.352) 4.969 6.966 ( 1.168 -3.543 -0.391) 3.751 6.966 ( 1.168 3.543 -0.391) 3.751 7.002 ( -0.220 -1.745 0.564) 1.847 7.002 ( -0.220 1.745 0.564) 1.847 7.169 ( -0.396 -2.235 0.685) 2.371 7.169 ( -0.396 2.235 0.685) 2.371 7.560 ( -0.923 -1.428 5.050) 5.329 7.560 ( -0.923 1.428 5.050) 5.329 7.622 ( 0.159 -0.655 3.298) 3.366 7.622 ( 0.159 0.655 3.298) 3.366 7.698 ( -0.265 -0.399 3.314) 3.348 7.698 ( -0.265 0.399 3.314) 3.348 7.851 ( -0.108 -0.177 -0.187) 0.279 7.851 ( -0.108 0.177 -0.187) 0.279 8.158 ( -0.576 -1.598 -0.102) 1.702 8.158 ( -0.576 1.598 -0.102) 1.702 8.345 ( 0.278 -0.482 -3.248) 3.295 8.345 ( 0.278 0.482 -3.248) 3.295 8.566 ( 1.411 -1.917 -6.046) 6.498 8.566 ( 1.411 1.917 -6.046) 6.498 8.858 ( 1.345 -0.293 -11.135) 11.220 8.858 ( 1.345 0.293 -11.135) 11.220 9.250 ( 0.577 -0.797 -2.376) 2.572 9.250 ( 0.577 0.797 -2.376) 2.572 9.288 ( 0.139 -0.997 -2.488) 2.684 9.288 ( 0.139 0.997 -2.488) 2.684 ======================= Grid point 55 (30/40) ======================= q-point: (-0.50 -0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.977 ( -1.109 -5.508 1.786) 5.896 0.977 ( -1.109 5.508 1.786) 5.896 1.242 ( 1.195 -1.994 7.882) 8.218 1.242 ( 1.195 1.994 7.882) 8.218 1.691 ( -3.161 -2.458 1.729) 4.361 1.691 ( -3.161 2.458 1.729) 4.361 1.773 ( 0.409 -2.193 4.212) 4.766 1.773 ( 0.409 2.193 4.212) 4.766 1.914 ( 1.371 -2.077 6.799) 7.240 1.914 ( 1.371 2.077 6.799) 7.240 2.001 ( -0.455 -5.831 4.530) 7.398 2.001 ( -0.455 5.831 4.530) 7.398 2.094 ( -3.523 -0.610 3.021) 4.681 2.094 ( -3.523 0.610 3.021) 4.681 2.163 ( -0.261 -2.893 1.747) 3.390 2.163 ( -0.261 2.893 1.747) 3.390 2.304 ( -2.541 -5.696 5.314) 8.194 2.304 ( -2.541 5.696 5.314) 8.194 2.352 ( 1.037 -2.112 3.624) 4.321 2.352 ( 1.037 2.112 3.624) 4.321 2.436 ( 1.302 -1.698 1.212) 2.459 2.436 ( 1.302 1.698 1.212) 2.459 2.579 ( -3.159 -4.862 -0.934) 5.873 2.579 ( -3.159 4.862 -0.934) 5.873 2.651 ( 3.399 -2.085 2.111) 4.512 2.651 ( 3.399 2.085 2.111) 4.512 2.765 ( -0.477 -6.827 -4.019) 7.937 2.765 ( -0.477 6.827 -4.019) 7.937 2.789 ( -0.050 -0.895 -1.055) 1.384 2.789 ( -0.050 0.895 -1.055) 1.384 2.887 ( 0.178 -2.725 1.142) 2.960 2.887 ( 0.178 2.725 1.142) 2.960 2.993 ( 6.718 -2.577 -2.865) 7.744 2.993 ( 6.718 2.577 -2.865) 7.744 3.069 ( -3.274 -0.748 -2.683) 4.298 3.069 ( -3.274 0.748 -2.683) 4.298 3.233 ( -1.440 -5.510 -3.657) 6.768 3.233 ( -1.440 5.510 -3.657) 6.768 3.284 ( -1.974 -1.502 -1.022) 2.682 3.284 ( -1.974 1.502 -1.022) 2.682 3.433 ( 0.173 -3.759 2.582) 4.563 3.433 ( 0.173 3.759 2.582) 4.563 3.576 ( 2.266 -3.294 -0.270) 4.007 3.576 ( 2.266 3.294 -0.270) 4.007 3.741 ( 0.201 -0.962 -2.109) 2.327 3.741 ( 0.201 0.962 -2.109) 2.327 3.808 ( 0.342 -1.116 -0.488) 1.265 3.808 ( 0.342 1.116 -0.488) 1.265 3.913 ( -0.787 -4.061 1.507) 4.402 3.913 ( -0.787 4.061 1.507) 4.402 4.057 ( -6.454 -4.374 2.516) 8.193 4.057 ( -6.454 4.374 2.516) 8.193 4.155 ( 6.756 -3.502 2.007) 7.870 4.155 ( 6.756 3.502 2.007) 7.870 4.316 ( -1.775 -1.928 1.984) 3.287 4.316 ( -1.775 1.928 1.984) 3.287 4.380 ( -0.141 -0.973 -1.945) 2.180 4.380 ( -0.141 0.973 -1.945) 2.180 4.454 ( 0.552 -1.501 -0.679) 1.738 4.454 ( 0.552 1.501 -0.679) 1.738 4.565 ( 0.336 -0.045 -0.375) 0.506 4.565 ( 0.336 0.045 -0.375) 0.506 4.627 ( 0.528 -0.957 -1.277) 1.681 4.627 ( 0.528 0.957 -1.277) 1.681 4.786 ( 0.389 -0.297 -0.501) 0.700 4.786 ( 0.389 0.297 -0.501) 0.700 4.898 ( 0.143 -2.374 -3.926) 4.591 4.898 ( 0.143 2.374 -3.926) 4.591 5.068 ( -1.290 -0.608 1.390) 1.991 5.068 ( -1.290 0.608 1.390) 1.991 5.294 ( -0.560 -3.083 4.760) 5.699 5.294 ( -0.560 3.083 4.760) 5.699 5.630 ( 0.084 -0.598 2.047) 2.134 5.630 ( 0.084 0.598 2.047) 2.134 5.763 ( 0.228 -3.055 2.990) 4.281 5.763 ( 0.228 3.055 2.990) 4.281 5.887 ( -0.249 -3.586 -0.827) 3.689 5.887 ( -0.249 3.586 -0.827) 3.689 5.986 ( -0.238 -1.543 1.405) 2.100 5.986 ( -0.238 1.543 1.405) 2.100 6.177 ( -1.222 -1.407 1.184) 2.208 6.177 ( -1.222 1.407 1.184) 2.208 6.250 ( 1.191 -3.204 0.511) 3.457 6.250 ( 1.191 3.204 0.511) 3.457 6.342 ( 0.382 -2.450 -3.735) 4.484 6.342 ( 0.382 2.450 -3.735) 4.484 6.491 ( -1.122 -0.332 6.011) 6.124 6.491 ( -1.122 0.332 6.011) 6.124 6.569 ( 0.598 -1.717 -1.962) 2.675 6.569 ( 0.598 1.717 -1.962) 2.675 6.776 ( -0.816 -2.281 -0.421) 2.459 6.776 ( -0.816 2.281 -0.421) 2.459 6.880 ( 2.442 -2.554 -2.061) 4.091 6.880 ( 2.442 2.554 -2.061) 4.091 6.947 ( -1.693 -2.819 -2.668) 4.235 6.947 ( -1.693 2.819 -2.668) 4.235 7.000 ( 0.028 -1.928 2.429) 3.101 7.000 ( 0.028 1.928 2.429) 3.101 7.177 ( 0.151 -1.393 0.843) 1.635 7.177 ( 0.151 1.393 0.843) 1.635 7.567 ( -0.505 -0.981 5.668) 5.775 7.567 ( -0.505 0.981 5.668) 5.775 7.643 ( -1.187 -0.565 0.906) 1.596 7.643 ( -1.187 0.565 0.906) 1.596 7.677 ( -0.553 -0.884 5.140) 5.244 7.677 ( -0.553 0.884 5.140) 5.244 7.838 ( 0.238 -0.384 -0.453) 0.640 7.838 ( 0.238 0.384 -0.453) 0.640 8.187 ( 0.669 -1.658 -0.167) 1.795 8.187 ( 0.669 1.658 -0.167) 1.795 8.322 ( 0.446 -0.787 -2.696) 2.843 8.322 ( 0.446 0.787 -2.696) 2.843 8.568 ( 0.380 -0.929 -6.618) 6.693 8.568 ( 0.380 0.929 -6.618) 6.693 8.859 ( 1.734 -0.396 -10.961) 11.104 8.859 ( 1.734 0.396 -10.961) 11.104 9.249 ( 0.072 -0.213 -2.242) 2.253 9.249 ( 0.072 0.213 -2.242) 2.253 9.288 ( 0.568 -0.420 -2.623) 2.717 9.288 ( 0.568 0.420 -2.623) 2.717 ======================= Grid point 63 (31/40) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( -8.442 0.000 2.057) 8.689 0.967 ( 2.811 0.000 -1.793) 3.334 1.124 ( 6.657 0.000 13.581) 15.125 1.300 ( -4.392 0.000 -1.231) 4.561 1.356 ( 3.281 0.000 11.030) 11.508 1.434 ( -2.193 0.000 10.548) 10.773 1.505 ( -5.637 0.000 16.749) 17.672 1.532 ( -6.747 0.000 8.880) 11.152 1.848 ( 2.327 0.000 -8.458) 8.772 1.876 ( 7.229 0.000 -4.122) 8.322 1.899 ( -2.938 0.000 -1.120) 3.144 1.931 ( 3.280 0.000 -11.763) 12.212 1.960 ( 6.008 0.000 4.212) 7.338 2.027 ( -1.756 0.000 -1.945) 2.621 2.121 ( 1.064 0.000 -2.808) 3.003 2.146 ( -2.598 0.000 -6.208) 6.730 2.166 ( -0.567 0.000 2.795) 2.852 2.241 ( -0.803 0.000 -2.866) 2.977 2.339 ( -1.296 0.000 4.116) 4.315 2.368 ( 4.899 0.000 2.053) 5.312 2.448 ( -0.144 0.000 -0.066) 0.159 2.494 ( -10.325 0.000 -0.589) 10.342 2.535 ( 0.697 0.000 11.735) 11.756 2.601 ( 1.646 0.000 7.949) 8.118 2.678 ( 0.790 0.000 -3.133) 3.232 2.720 ( -1.976 0.000 -2.914) 3.521 2.829 ( 1.208 0.000 6.112) 6.230 2.934 ( 1.837 0.000 -2.359) 2.990 2.952 ( -5.846 0.000 1.486) 6.032 2.969 ( 5.003 0.000 -0.727) 5.055 3.051 ( -12.246 0.000 2.568) 12.512 3.054 ( 10.461 0.000 2.155) 10.681 3.099 ( 1.894 0.000 7.576) 7.809 3.184 ( -2.476 0.000 2.432) 3.470 3.292 ( -0.738 0.000 7.833) 7.867 3.323 ( -6.943 0.000 11.829) 13.716 3.330 ( 4.743 0.000 5.505) 7.266 3.451 ( -1.445 0.000 4.040) 4.291 3.483 ( -2.623 0.000 -1.387) 2.967 3.503 ( 5.526 0.000 2.221) 5.955 3.572 ( -4.917 0.000 3.665) 6.132 3.585 ( -1.751 0.000 3.353) 3.783 3.651 ( 0.511 0.000 2.921) 2.965 3.674 ( 0.297 0.000 5.152) 5.161 3.708 ( -2.081 0.000 1.283) 2.444 3.776 ( -0.372 0.000 -4.268) 4.284 3.799 ( 2.999 0.000 2.196) 3.717 3.850 ( -1.304 0.000 -5.850) 5.994 3.871 ( 4.022 0.000 -6.651) 7.773 3.887 ( 1.854 0.000 -5.082) 5.410 3.970 ( -0.169 0.000 1.915) 1.923 4.025 ( -1.861 0.000 1.040) 2.132 4.040 ( -2.358 0.000 -3.023) 3.834 4.044 ( 1.543 0.000 1.423) 2.099 4.107 ( 1.345 0.000 -6.581) 6.717 4.151 ( 1.675 0.000 -6.495) 6.707 4.203 ( -0.316 0.000 -0.408) 0.516 4.220 ( 1.011 0.000 -3.047) 3.211 4.259 ( -0.127 0.000 -6.560) 6.562 4.303 ( 2.311 0.000 -9.581) 9.856 4.492 ( 0.495 0.000 -3.072) 3.112 4.503 ( 0.908 0.000 -3.878) 3.983 4.586 ( 1.383 0.000 -1.742) 2.224 4.591 ( -1.740 0.000 -1.328) 2.188 4.795 ( -2.130 0.000 3.995) 4.527 4.899 ( 0.424 0.000 -5.031) 5.049 4.911 ( -0.936 0.000 0.856) 1.269 4.936 ( 2.161 0.000 -1.842) 2.839 5.184 ( 0.760 0.000 1.034) 1.283 5.198 ( -0.547 0.000 -0.456) 0.712 5.247 ( -0.966 0.000 8.515) 8.570 5.439 ( 1.151 0.000 -9.469) 9.538 5.636 ( 2.048 0.000 2.065) 2.908 5.649 ( -0.286 0.000 1.065) 1.103 5.718 ( -1.640 0.000 2.773) 3.222 5.747 ( -0.767 0.000 0.292) 0.821 5.828 ( -0.930 0.000 5.206) 5.289 5.875 ( 0.109 0.000 5.661) 5.662 5.943 ( -0.996 0.000 -3.787) 3.915 6.006 ( -2.165 0.000 -4.492) 4.986 6.026 ( 0.054 0.000 4.769) 4.770 6.070 ( 3.272 0.000 0.223) 3.280 6.102 ( 1.563 0.000 -0.876) 1.792 6.150 ( -0.201 0.000 -5.716) 5.719 6.295 ( -1.367 0.000 1.254) 1.855 6.338 ( 0.687 0.000 3.687) 3.750 6.362 ( 1.711 0.000 -3.148) 3.583 6.426 ( 1.770 0.000 -3.890) 4.273 6.477 ( 2.146 0.000 -1.486) 2.610 6.477 ( 0.703 0.000 2.398) 2.498 6.498 ( -4.280 0.000 -2.536) 4.975 6.555 ( -1.504 0.000 -3.227) 3.560 6.899 ( -0.688 0.000 5.140) 5.186 6.949 ( -2.602 0.000 4.847) 5.502 6.988 ( -0.068 0.000 -2.904) 2.905 7.031 ( 1.597 0.000 -2.791) 3.216 7.034 ( 3.350 0.000 3.818) 5.080 7.103 ( -1.413 0.000 -2.425) 2.806 7.116 ( -1.896 0.000 1.022) 2.154 7.134 ( 1.346 0.000 -1.479) 1.999 7.663 ( -0.726 0.000 3.433) 3.509 7.698 ( -0.454 0.000 4.487) 4.510 7.733 ( 0.242 0.000 -3.244) 3.253 7.775 ( 0.706 0.000 -2.878) 2.963 7.859 ( 1.904 0.000 4.250) 4.658 7.870 ( -2.022 0.000 1.317) 2.413 7.940 ( 1.648 0.000 1.400) 2.163 7.971 ( -2.727 0.000 -0.238) 2.737 8.331 ( -0.981 0.000 0.817) 1.277 8.346 ( -1.626 0.000 -0.769) 1.799 8.394 ( 0.874 0.000 1.536) 1.768 8.401 ( 2.300 0.000 2.309) 3.260 8.512 ( -0.546 0.000 -2.084) 2.154 8.614 ( -0.200 0.000 -9.253) 9.255 8.630 ( 0.093 0.000 0.608) 0.615 8.720 ( 2.344 0.000 -6.741) 7.136 9.308 ( -3.095 0.000 1.362) 3.381 9.353 ( 4.730 0.000 -2.862) 5.528 9.382 ( 1.983 0.000 4.311) 4.745 9.510 ( -3.112 0.000 -8.033) 8.615 ======================= Grid point 64 (32/40) ======================= q-point: (-0.50 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.899 ( 5.436 0.000 9.473) 10.922 1.037 ( -3.518 0.000 -4.181) 5.464 1.155 ( -8.948 0.000 7.129) 11.441 1.210 ( 3.661 0.000 0.837) 3.755 1.406 ( -4.710 0.000 10.792) 11.775 1.446 ( 4.874 0.000 3.907) 6.247 1.502 ( 1.342 0.000 19.729) 19.775 1.513 ( -1.481 0.000 16.316) 16.383 1.821 ( -0.575 0.000 -10.535) 10.551 1.858 ( -2.439 0.000 -9.381) 9.693 1.873 ( 2.083 0.000 -4.422) 4.888 1.906 ( -1.758 0.000 -3.179) 3.633 1.994 ( -4.045 0.000 4.021) 5.704 2.079 ( 1.160 0.000 -6.058) 6.168 2.134 ( 0.737 0.000 4.790) 4.846 2.134 ( 3.874 0.000 -3.117) 4.973 2.191 ( -6.163 0.000 -1.754) 6.407 2.253 ( 2.322 0.000 -5.190) 5.686 2.297 ( 6.360 0.000 -0.950) 6.431 2.333 ( -3.499 0.000 -3.180) 4.728 2.477 ( 3.637 0.000 8.493) 9.239 2.512 ( -2.102 0.000 3.358) 3.962 2.550 ( -2.414 0.000 11.020) 11.281 2.633 ( -0.936 0.000 9.991) 10.034 2.666 ( 0.624 0.000 -2.880) 2.947 2.745 ( 0.724 0.000 1.704) 1.852 2.789 ( -1.522 0.000 -1.085) 1.869 2.837 ( 2.122 0.000 -5.545) 5.937 2.930 ( -0.031 0.000 2.181) 2.182 2.956 ( -1.025 0.000 -1.331) 1.680 3.031 ( 0.165 0.000 4.088) 4.091 3.087 ( -4.600 0.000 -0.470) 4.624 3.189 ( 3.323 0.000 8.698) 9.311 3.247 ( -1.640 0.000 11.299) 11.418 3.249 ( -0.371 0.000 3.635) 3.654 3.311 ( -7.165 0.000 2.728) 7.667 3.341 ( 5.221 0.000 4.915) 7.170 3.426 ( 1.533 0.000 3.265) 3.607 3.440 ( -5.143 0.000 10.824) 11.983 3.536 ( 0.595 0.000 -0.231) 0.638 3.598 ( 2.260 0.000 1.359) 2.637 3.612 ( 0.998 0.000 1.384) 1.707 3.627 ( -1.517 0.000 4.510) 4.758 3.693 ( -1.262 0.000 4.554) 4.726 3.695 ( 1.102 0.000 2.211) 2.471 3.741 ( 1.279 0.000 -3.333) 3.570 3.804 ( -3.542 0.000 0.890) 3.652 3.843 ( 0.074 0.000 -5.725) 5.726 3.888 ( -0.398 0.000 -5.318) 5.333 3.898 ( 1.444 0.000 -6.845) 6.995 3.967 ( -1.394 0.000 -2.455) 2.823 3.998 ( 0.897 0.000 5.246) 5.322 4.033 ( 3.141 0.000 0.078) 3.142 4.062 ( -0.741 0.000 0.336) 0.813 4.099 ( 0.048 0.000 -7.519) 7.519 4.135 ( 0.815 0.000 -7.670) 7.713 4.201 ( 0.665 0.000 -2.438) 2.527 4.223 ( -0.410 0.000 -1.174) 1.243 4.279 ( 2.226 0.000 -7.120) 7.459 4.305 ( -0.022 0.000 -9.395) 9.395 4.493 ( 0.369 0.000 -3.576) 3.595 4.494 ( 0.551 0.000 -4.172) 4.208 4.584 ( -0.975 0.000 -0.930) 1.347 4.590 ( 1.742 0.000 -0.977) 1.997 4.813 ( 0.818 0.000 5.066) 5.131 4.899 ( 0.676 0.000 0.961) 1.175 4.906 ( 0.333 0.000 -2.170) 2.196 4.957 ( -0.843 0.000 -5.215) 5.283 5.183 ( -0.959 0.000 0.497) 1.080 5.188 ( 0.594 0.000 -0.150) 0.613 5.250 ( -1.350 0.000 8.348) 8.457 5.441 ( 1.471 0.000 -9.451) 9.564 5.614 ( -2.040 0.000 1.231) 2.383 5.621 ( 0.064 0.000 0.851) 0.854 5.728 ( 0.327 0.000 4.198) 4.211 5.763 ( 0.580 0.000 1.164) 1.300 5.859 ( -0.716 0.000 3.498) 3.571 5.882 ( -1.406 0.000 2.713) 3.056 5.951 ( 1.432 0.000 2.092) 2.535 5.970 ( 1.940 0.000 0.977) 2.172 6.032 ( -0.821 0.000 1.180) 1.438 6.092 ( -2.425 0.000 -6.520) 6.956 6.122 ( -1.333 0.000 -4.399) 4.596 6.137 ( 2.512 0.000 -2.952) 3.877 6.295 ( 1.048 0.000 0.382) 1.116 6.299 ( -0.466 0.000 1.622) 1.687 6.340 ( -2.119 0.000 1.563) 2.633 6.403 ( -0.511 0.000 -4.041) 4.073 6.434 ( 1.920 0.000 2.089) 2.837 6.495 ( -1.602 0.000 -3.099) 3.489 6.569 ( 2.092 0.000 -0.996) 2.317 6.570 ( 1.486 0.000 -0.867) 1.720 6.906 ( -0.970 0.000 5.331) 5.419 6.943 ( 1.428 0.000 5.665) 5.842 7.005 ( 0.918 0.000 -3.047) 3.182 7.016 ( -0.822 0.000 -1.588) 1.788 7.036 ( -4.290 0.000 0.262) 4.298 7.069 ( 1.159 0.000 -3.511) 3.697 7.111 ( 1.624 0.000 3.059) 3.463 7.159 ( -0.045 0.000 -1.608) 1.608 7.667 ( -0.179 0.000 3.781) 3.785 7.691 ( -0.901 0.000 4.331) 4.424 7.737 ( 0.675 0.000 -2.963) 3.039 7.773 ( 0.098 0.000 -3.405) 3.406 7.859 ( 1.212 0.000 1.700) 2.088 7.868 ( -3.062 0.000 2.308) 3.834 7.951 ( -1.619 0.000 1.301) 2.077 7.970 ( 2.830 0.000 1.608) 3.255 8.325 ( 0.728 0.000 0.388) 0.825 8.326 ( 0.693 0.000 0.509) 0.860 8.399 ( -1.296 0.000 2.181) 2.537 8.434 ( -3.354 0.000 4.709) 5.781 8.480 ( 2.512 0.000 -5.413) 5.968 8.609 ( 2.754 0.000 -9.804) 10.183 8.647 ( -0.110 0.000 0.113) 0.158 8.725 ( -0.372 0.000 -6.620) 6.631 9.300 ( 2.195 0.000 1.971) 2.951 9.365 ( -4.597 0.000 -4.215) 6.237 9.389 ( -2.672 0.000 3.778) 4.627 9.497 ( 5.977 0.000 -6.431) 8.779 ======================= Grid point 65 (33/40) ======================= q-point: ( 0.00 0.12 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.914 ( -9.378 0.234 3.463) 10.000 0.970 ( 2.910 0.148 -2.218) 3.662 1.184 ( 11.325 4.775 10.336) 16.058 1.308 ( -6.469 0.986 0.519) 6.565 1.405 ( 0.066 5.250 9.823) 11.138 1.466 ( -2.962 4.013 9.854) 11.044 1.573 ( -3.924 4.756 9.623) 11.429 1.607 ( -4.487 8.470 12.875) 16.052 1.830 ( 6.171 -2.274 -2.462) 7.023 1.883 ( -0.114 1.821 -6.636) 6.882 1.908 ( -0.881 0.763 -6.680) 6.781 1.975 ( 3.266 3.209 -9.612) 10.646 1.996 ( 6.275 2.514 1.142) 6.855 2.041 ( -3.794 1.821 0.476) 4.235 2.115 ( -1.734 0.651 0.747) 1.997 2.174 ( -1.822 1.960 -3.690) 4.558 2.180 ( 3.118 2.087 -0.576) 3.796 2.220 ( -2.215 -0.707 -2.383) 3.330 2.332 ( 3.203 -0.946 3.484) 4.826 2.374 ( -2.622 0.645 0.569) 2.760 2.455 ( 2.617 1.500 4.339) 5.285 2.511 ( -3.276 0.729 2.082) 3.949 2.562 ( -2.582 1.403 5.594) 6.319 2.585 ( 0.476 0.140 4.823) 4.848 2.654 ( 0.523 -1.910 -1.411) 2.432 2.698 ( -1.190 -1.779 -1.155) 2.433 2.824 ( -1.131 -0.842 4.723) 4.929 2.907 ( -0.118 -4.418 0.223) 4.425 2.920 ( 0.815 -2.093 0.513) 2.303 2.942 ( 2.871 -3.421 -0.333) 4.479 2.997 ( -8.447 -4.080 4.285) 10.313 3.038 ( 5.148 -1.869 1.055) 5.578 3.080 ( 3.023 -1.474 3.636) 4.953 3.119 ( -2.272 -6.224 2.542) 7.097 3.267 ( 1.320 -4.156 8.655) 9.692 3.299 ( -3.907 -0.830 1.840) 4.397 3.332 ( -3.222 -0.177 9.005) 9.566 3.401 ( -2.041 -4.315 3.684) 6.030 3.450 ( 2.044 -4.948 2.805) 6.044 3.489 ( 1.585 -0.595 -1.808) 2.477 3.563 ( 1.115 -4.653 -1.639) 5.058 3.581 ( 0.579 -0.922 0.175) 1.103 3.626 ( -4.103 0.558 5.276) 6.706 3.667 ( -1.242 0.278 2.935) 3.200 3.697 ( -0.615 -1.603 4.730) 5.032 3.730 ( 0.448 0.616 0.787) 1.096 3.773 ( 1.730 -1.827 -0.682) 2.606 3.847 ( 0.165 -0.666 -3.805) 3.866 3.883 ( 0.663 -0.078 -6.348) 6.383 3.927 ( 1.166 -1.647 -0.050) 2.019 3.941 ( 2.693 3.153 -6.618) 7.809 4.047 ( -0.852 0.503 -1.109) 1.486 4.075 ( -1.721 3.783 0.688) 4.213 4.120 ( -0.716 4.253 -2.114) 4.803 4.145 ( -0.816 3.104 -3.316) 4.615 4.185 ( 2.453 5.311 -2.836) 6.502 4.245 ( -0.177 4.117 -0.323) 4.133 4.269 ( 1.346 4.378 -1.236) 4.744 4.331 ( 0.148 5.369 -5.768) 7.881 4.335 ( 1.641 3.040 -7.069) 7.868 4.484 ( 0.105 -0.608 -3.145) 3.205 4.485 ( 0.996 -1.360 -3.468) 3.856 4.564 ( 0.657 -1.669 0.322) 1.822 4.596 ( -0.868 0.185 -2.394) 2.553 4.781 ( -2.291 -1.229 3.148) 4.082 4.860 ( 0.188 -2.728 -2.398) 3.637 4.904 ( 0.659 -1.843 -1.502) 2.467 4.923 ( 1.100 -0.885 -1.704) 2.213 5.167 ( 1.012 -1.448 1.189) 2.129 5.183 ( -0.365 -1.570 -0.383) 1.657 5.262 ( -1.051 1.415 7.918) 8.112 5.435 ( 0.851 -0.392 -8.124) 8.178 5.628 ( 1.819 -0.437 1.865) 2.642 5.645 ( -1.055 -0.529 0.559) 1.306 5.735 ( -1.457 1.586 3.652) 4.240 5.777 ( 0.278 2.974 -0.189) 2.993 5.807 ( -1.719 -1.227 5.004) 5.432 5.902 ( 0.315 0.583 -0.279) 0.719 5.948 ( -0.568 1.501 0.411) 1.657 6.002 ( -0.538 0.285 -0.103) 0.617 6.075 ( 0.812 3.633 0.246) 3.731 6.085 ( -1.032 0.272 -1.935) 2.210 6.096 ( 1.704 2.016 1.630) 3.102 6.185 ( 1.762 2.557 -3.523) 4.697 6.305 ( -0.065 -0.456 0.035) 0.462 6.341 ( -0.551 -1.399 -0.723) 1.668 6.390 ( 1.290 4.528 -0.153) 4.710 6.424 ( 1.081 1.530 -0.913) 2.084 6.481 ( -4.274 0.951 1.215) 4.544 6.526 ( 1.845 3.615 0.910) 4.160 6.540 ( 1.822 4.998 -2.184) 5.751 6.630 ( -1.758 5.569 -6.005) 8.377 6.883 ( -0.553 -1.644 5.023) 5.314 6.919 ( -2.255 -2.382 4.211) 5.337 6.995 ( -0.734 -0.010 -1.497) 1.667 7.019 ( 2.812 -1.138 2.656) 4.032 7.039 ( 2.306 0.684 -1.988) 3.121 7.081 ( -1.822 -1.961 -2.772) 3.854 7.103 ( 0.288 -1.019 1.256) 1.643 7.141 ( -0.230 0.476 -2.466) 2.522 7.652 ( -0.773 -1.194 3.001) 3.321 7.684 ( -0.382 -1.511 3.654) 3.973 7.721 ( 0.386 -1.270 -2.804) 3.102 7.759 ( 0.734 -1.656 -2.552) 3.129 7.846 ( 1.314 -1.348 3.887) 4.319 7.851 ( -1.531 -1.563 1.683) 2.760 7.920 ( 1.285 -1.797 1.778) 2.836 7.951 ( -2.564 -1.954 -0.029) 3.223 8.317 ( -1.222 -1.359 0.903) 2.039 8.343 ( 0.257 -0.940 -1.910) 2.144 8.378 ( 1.252 -1.624 2.257) 3.049 8.386 ( -0.270 -1.124 1.880) 2.207 8.503 ( 0.414 -0.755 -1.411) 1.652 8.589 ( -0.219 -2.553 -1.240) 2.846 8.629 ( -0.203 0.066 -6.904) 6.907 8.705 ( 2.361 -1.502 -7.223) 7.747 9.291 ( -2.458 -1.645 1.002) 3.123 9.329 ( 3.583 -2.268 -2.432) 4.889 9.359 ( 1.795 -2.271 3.213) 4.325 9.459 ( -2.526 -4.788 -6.177) 8.213 ======================= Grid point 66 (34/40) ======================= q-point: (-0.50 0.12 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.883 ( 7.754 -0.965 9.052) 11.958 1.031 ( -8.178 -0.943 -4.856) 9.557 1.215 ( 4.808 2.191 3.492) 6.333 1.223 ( -7.485 5.078 3.089) 9.558 1.423 ( 0.932 3.549 10.148) 10.791 1.468 ( -2.445 2.830 10.282) 10.941 1.575 ( 1.497 7.137 11.127) 13.304 1.613 ( -0.374 7.713 14.302) 16.254 1.857 ( -0.780 2.616 -9.991) 10.357 1.875 ( 1.319 2.541 -4.275) 5.145 1.898 ( -0.517 2.102 -6.349) 6.708 1.916 ( -0.648 1.051 -1.361) 1.837 2.021 ( -5.369 2.446 2.869) 6.560 2.098 ( 2.743 1.541 -6.098) 6.862 2.127 ( 1.436 -0.333 3.051) 3.388 2.169 ( -0.595 -2.551 -2.496) 3.618 2.172 ( 1.655 3.009 -2.411) 4.196 2.245 ( -0.634 0.581 -3.246) 3.358 2.306 ( 1.800 1.209 -0.452) 2.214 2.344 ( -1.093 1.790 -2.998) 3.659 2.445 ( 1.082 -1.754 8.012) 8.273 2.510 ( -0.798 -1.392 4.319) 4.607 2.554 ( -2.354 0.114 4.297) 4.901 2.632 ( 0.475 -2.200 -1.916) 2.956 2.658 ( 0.272 2.435 10.548) 10.829 2.707 ( -1.217 -3.409 2.506) 4.402 2.746 ( 1.266 -3.270 -1.397) 3.775 2.873 ( 0.124 1.560 -5.259) 5.487 2.917 ( 1.378 -1.073 3.115) 3.571 2.946 ( -0.687 -0.867 -0.389) 1.173 3.009 ( -1.119 -2.350 3.736) 4.554 3.059 ( -2.240 -3.818 1.011) 4.541 3.119 ( 1.775 -6.119 6.834) 9.343 3.192 ( -5.267 -4.680 2.638) 7.523 3.250 ( -1.146 -0.897 9.633) 9.742 3.268 ( -0.320 -3.129 2.975) 4.329 3.309 ( 4.130 -3.453 1.794) 5.674 3.370 ( 1.570 -5.173 6.080) 8.136 3.446 ( -3.502 -0.782 8.485) 9.212 3.500 ( -1.488 -3.605 -5.438) 6.692 3.554 ( -0.553 -4.003 0.927) 4.146 3.607 ( 2.154 -0.564 -0.854) 2.385 3.645 ( -1.649 -3.081 5.164) 6.235 3.663 ( 0.835 1.610 3.123) 3.611 3.702 ( 2.844 0.544 2.582) 3.880 3.721 ( -1.560 1.630 1.255) 2.582 3.777 ( -2.405 -1.424 -0.840) 2.918 3.859 ( 0.889 -1.040 -7.036) 7.168 3.886 ( 1.850 -0.954 -6.596) 6.916 3.911 ( -1.572 0.803 -1.185) 2.126 3.960 ( -2.132 1.027 -4.912) 5.452 4.023 ( 1.897 2.739 5.572) 6.492 4.066 ( 1.024 2.438 -0.344) 2.666 4.103 ( 3.171 1.421 -6.721) 7.566 4.138 ( -0.957 4.759 -1.517) 5.086 4.192 ( -0.239 6.012 -0.712) 6.058 4.254 ( 0.252 4.390 -2.667) 5.142 4.267 ( -0.694 4.180 -1.805) 4.605 4.328 ( 0.716 4.276 -6.148) 7.523 4.349 ( 0.838 3.714 -6.076) 7.170 4.478 ( 0.321 -1.060 -3.002) 3.199 4.489 ( 0.639 -0.275 -4.320) 4.376 4.568 ( -0.801 -1.661 0.049) 1.845 4.582 ( 1.283 -0.545 -1.245) 1.869 4.797 ( 1.370 -1.312 4.337) 4.733 4.864 ( 0.217 -2.275 0.379) 2.317 4.911 ( 0.784 -0.520 -2.475) 2.648 4.928 ( -1.326 -2.500 -4.073) 4.959 5.161 ( -1.256 -1.895 0.290) 2.291 5.168 ( 0.466 -1.864 -0.254) 1.938 5.266 ( -1.143 1.523 7.883) 8.110 5.438 ( 1.378 -0.292 -8.006) 8.129 5.621 ( -1.193 0.643 1.012) 1.692 5.624 ( -0.165 0.335 0.794) 0.877 5.731 ( 0.322 0.272 5.014) 5.032 5.794 ( 0.010 2.667 -0.236) 2.678 5.840 ( 0.186 -0.684 4.778) 4.830 5.894 ( -0.488 0.182 -0.746) 0.910 5.980 ( 1.124 2.713 2.706) 3.993 5.985 ( 0.859 1.368 2.016) 2.583 6.057 ( -2.465 1.683 -0.087) 2.986 6.065 ( -0.237 -1.160 -2.352) 2.633 6.145 ( 2.697 1.583 -3.352) 4.584 6.172 ( -3.299 3.777 -5.347) 7.330 6.290 ( 1.771 -0.116 0.716) 1.914 6.292 ( -0.466 -0.915 -0.140) 1.036 6.389 ( -1.618 3.568 1.420) 4.167 6.418 ( 0.168 2.396 -0.825) 2.540 6.472 ( 2.240 3.182 1.096) 4.043 6.537 ( -1.610 3.816 -2.512) 4.844 6.576 ( -0.510 2.718 0.556) 2.821 6.644 ( 3.032 5.011 -4.364) 7.304 6.891 ( -1.128 -1.395 6.161) 6.417 6.917 ( 1.308 -2.516 5.528) 6.213 6.991 ( -1.115 -1.751 -1.462) 2.539 7.006 ( 0.224 -0.515 -3.974) 4.013 7.047 ( -2.416 1.085 -0.158) 2.653 7.065 ( 0.317 -0.595 -2.074) 2.181 7.100 ( 1.315 -0.969 2.228) 2.762 7.154 ( 0.528 -0.295 -2.347) 2.424 7.657 ( 0.067 -1.048 3.412) 3.569 7.678 ( -0.896 -1.467 3.803) 4.173 7.727 ( 0.599 -1.113 -3.094) 3.342 7.753 ( -0.105 -2.037 -3.047) 3.667 7.841 ( 0.587 -1.642 2.527) 3.070 7.856 ( -2.195 -0.976 1.824) 3.016 7.928 ( -1.539 -2.159 1.692) 3.145 7.950 ( 2.604 -2.001 1.702) 3.699 8.310 ( 0.601 -1.426 1.011) 1.848 8.317 ( -0.020 -0.988 0.084) 0.992 8.383 ( -1.371 -1.537 1.837) 2.760 8.446 ( 0.682 0.044 3.433) 3.500 8.453 ( -0.878 -1.604 -4.154) 4.539 8.599 ( 1.309 -1.749 -4.309) 4.831 8.628 ( 1.327 -0.982 -4.620) 4.906 8.710 ( -0.175 -1.518 -7.346) 7.503 9.286 ( 2.009 -1.303 1.538) 2.845 9.338 ( -3.709 -2.548 -2.627) 5.211 9.366 ( -2.408 -2.294 1.926) 3.843 9.446 ( 4.901 -4.721 -4.958) 8.419 ======================= Grid point 67 (35/40) ======================= q-point: ( 0.00 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( -12.823 3.809 2.599) 13.627 0.983 ( 7.841 1.762 -0.481) 8.050 1.243 ( 13.226 0.966 8.193) 15.588 1.339 ( -11.817 1.487 -0.604) 11.926 1.523 ( 2.511 5.392 8.083) 10.036 1.599 ( -3.712 9.794 4.271) 11.312 1.703 ( -1.402 6.842 8.051) 10.658 1.772 ( -1.488 6.224 7.634) 9.961 1.810 ( 1.120 4.038 2.131) 4.701 1.911 ( 2.760 1.626 -7.561) 8.212 1.947 ( -1.456 2.657 -4.117) 5.112 2.026 ( 2.826 2.061 -5.070) 6.159 2.036 ( 1.281 2.432 0.285) 2.763 2.091 ( -1.916 2.637 -1.072) 3.431 2.160 ( -0.949 1.842 2.674) 3.383 2.187 ( -1.275 3.634 -1.016) 3.983 2.235 ( -3.302 0.772 -0.201) 3.397 2.256 ( 3.749 2.528 -1.825) 4.876 2.350 ( 0.774 4.688 3.329) 5.802 2.405 ( 0.057 2.421 0.693) 2.519 2.481 ( -3.692 0.984 2.474) 4.552 2.531 ( 2.564 -0.185 -0.774) 2.684 2.543 ( 4.876 -0.341 5.839) 7.615 2.618 ( -0.822 0.238 0.649) 1.074 2.624 ( -1.187 -1.064 0.464) 1.661 2.691 ( -3.808 1.948 0.499) 4.306 2.752 ( -2.390 -6.778 4.142) 8.295 2.794 ( 3.836 -6.348 0.909) 7.472 2.841 ( 1.292 -5.293 -0.757) 5.501 2.872 ( -1.551 -3.354 -0.298) 3.707 2.926 ( -3.192 -3.892 7.089) 8.694 2.979 ( -1.800 -4.472 1.473) 5.040 2.996 ( -1.221 -3.450 -0.137) 3.662 3.066 ( 5.657 -0.882 -2.553) 6.269 3.175 ( 1.562 -4.619 4.334) 6.524 3.245 ( -5.108 -6.035 -3.864) 8.800 3.274 ( -2.642 -4.844 4.118) 6.885 3.323 ( 1.514 -5.302 -2.006) 5.868 3.350 ( 2.245 -3.742 6.656) 7.959 3.445 ( -1.145 -1.638 6.122) 6.440 3.485 ( -2.357 -3.561 -5.951) 7.325 3.524 ( 4.369 -4.045 -0.501) 5.975 3.612 ( -2.029 -1.519 4.526) 5.187 3.645 ( -1.552 -2.117 3.377) 4.277 3.736 ( -0.112 0.756 -1.446) 1.636 3.758 ( 1.328 2.292 -1.462) 3.026 3.775 ( -0.229 2.309 3.206) 3.958 3.828 ( 0.565 -1.219 -0.414) 1.406 3.859 ( -1.084 -1.676 -3.850) 4.337 3.931 ( 3.137 2.138 4.429) 5.834 3.987 ( 2.753 1.410 -7.419) 8.038 4.051 ( -0.322 0.668 -4.087) 4.154 4.137 ( -5.631 3.039 0.484) 6.417 4.203 ( -2.205 3.227 -1.229) 4.097 4.218 ( 2.636 4.534 1.381) 5.424 4.284 ( 1.517 3.868 -1.972) 4.599 4.332 ( 0.917 3.374 0.123) 3.499 4.353 ( 0.019 3.694 0.700) 3.760 4.393 ( 0.234 2.132 -2.472) 3.273 4.417 ( -0.158 3.726 -3.779) 5.310 4.458 ( 1.511 -1.269 -1.042) 2.232 4.491 ( -0.019 1.546 -4.326) 4.594 4.547 ( 1.176 0.621 1.815) 2.250 4.604 ( -1.551 0.821 -2.885) 3.377 4.761 ( -1.989 -0.650 1.643) 2.660 4.814 ( 0.529 -1.692 -2.422) 3.002 4.860 ( 0.654 -2.279 0.424) 2.408 4.897 ( 1.032 -1.842 -2.659) 3.395 5.139 ( 1.033 -1.282 0.921) 1.886 5.146 ( 0.114 -1.892 0.262) 1.914 5.296 ( -0.991 2.045 6.659) 7.036 5.424 ( 0.135 -0.865 -4.728) 4.808 5.626 ( 0.859 0.187 0.756) 1.159 5.634 ( -0.959 -0.463 0.018) 1.065 5.765 ( 0.908 0.791 4.702) 4.854 5.793 ( -4.309 0.111 3.114) 5.318 5.847 ( 1.760 3.721 -1.324) 4.324 5.884 ( -0.624 -1.189 -3.988) 4.208 5.994 ( 1.348 2.009 4.187) 4.835 6.030 ( -0.607 2.786 1.590) 3.264 6.095 ( 1.070 1.151 -1.690) 2.308 6.141 ( -1.079 2.573 2.690) 3.875 6.156 ( 0.289 3.493 -2.419) 4.259 6.235 ( 1.317 2.063 -2.383) 3.416 6.270 ( 0.315 -1.716 0.836) 1.934 6.320 ( -0.604 -0.942 -2.996) 3.198 6.468 ( 1.239 2.379 -0.442) 2.719 6.478 ( -0.325 2.940 -1.708) 3.415 6.538 ( -3.381 4.387 4.936) 7.419 6.595 ( 1.793 3.542 3.441) 5.254 6.641 ( 1.831 4.906 -3.437) 6.264 6.728 ( -1.411 3.582 -5.623) 6.815 6.839 ( -1.242 -2.419 5.331) 5.984 6.880 ( -1.223 -1.132 3.231) 3.635 6.963 ( 1.812 -2.958 -0.424) 3.495 7.016 ( -0.563 0.820 2.069) 2.296 7.034 ( -1.889 -2.863 -3.169) 4.670 7.061 ( 1.657 1.243 -1.502) 2.559 7.091 ( 2.570 0.156 0.065) 2.576 7.152 ( -1.023 0.650 -4.052) 4.230 7.620 ( -0.700 -1.945 1.944) 2.838 7.644 ( -0.308 -2.348 1.553) 2.832 7.683 ( 0.866 -2.593 -1.525) 3.130 7.716 ( 0.503 -2.690 -2.760) 3.886 7.812 ( -0.625 -1.600 3.705) 4.084 7.825 ( 0.123 -1.318 2.514) 2.841 7.886 ( 0.772 -1.397 2.001) 2.560 7.908 ( -2.151 -2.127 0.791) 3.127 8.281 ( -1.193 -2.440 1.029) 2.905 8.295 ( 2.326 -3.399 0.688) 4.176 8.344 ( 1.121 -1.791 1.033) 2.352 8.361 ( -2.883 -1.861 -0.869) 3.540 8.489 ( 1.472 -0.582 0.979) 1.861 8.538 ( -1.094 -2.155 1.292) 2.741 8.630 ( 0.263 -0.028 -9.609) 9.613 8.669 ( 2.357 -1.981 -8.379) 8.927 9.252 ( -1.171 -2.094 0.298) 2.418 9.280 ( 1.640 -2.575 -2.126) 3.720 9.305 ( 1.225 -3.018 1.435) 3.559 9.357 ( -1.310 -5.096 -3.342) 6.233 ======================= Grid point 68 (36/40) ======================= q-point: (-0.50 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.887 ( 7.907 1.672 7.248) 10.856 1.014 ( -9.637 -0.347 -4.652) 10.707 1.271 ( 10.455 3.733 4.596) 12.016 1.311 ( -10.368 3.001 1.606) 10.912 1.563 ( 0.605 10.088 6.867) 12.219 1.571 ( -1.197 7.402 8.184) 11.099 1.722 ( -0.155 7.128 7.340) 10.233 1.773 ( 0.360 8.440 8.729) 12.147 1.880 ( -5.872 -1.176 1.439) 6.159 1.908 ( 1.297 2.522 -4.480) 5.302 1.945 ( 0.635 1.799 -0.309) 1.932 1.980 ( 3.656 2.949 -7.660) 8.985 2.046 ( -6.150 0.748 -0.660) 6.230 2.100 ( 7.199 -1.795 -6.500) 9.864 2.125 ( -0.842 2.398 4.060) 4.789 2.179 ( 0.114 4.781 0.554) 4.814 2.234 ( 2.412 3.351 -1.615) 4.434 2.282 ( -2.136 2.421 -4.090) 5.210 2.366 ( -0.046 4.473 3.060) 5.420 2.378 ( -1.178 -0.039 5.069) 5.205 2.461 ( 0.387 4.734 -1.284) 4.920 2.484 ( -1.537 -0.309 0.601) 1.679 2.549 ( -2.039 0.070 0.979) 2.262 2.612 ( 1.399 -0.278 -1.587) 2.133 2.637 ( -1.075 -3.250 1.674) 3.810 2.653 ( 0.221 -4.663 -0.220) 4.673 2.717 ( 0.677 1.731 7.923) 8.138 2.849 ( -0.466 -5.900 6.798) 9.013 2.873 ( -1.375 -2.701 -2.239) 3.768 2.926 ( 1.774 -3.481 4.108) 5.669 2.944 ( -0.745 -4.121 2.813) 5.045 2.971 ( 1.101 -0.986 1.017) 1.794 3.004 ( 2.584 -5.440 -1.822) 6.292 3.089 ( -6.476 -6.686 -2.872) 9.741 3.180 ( -1.425 -4.267 1.763) 4.832 3.211 ( 2.932 -4.954 -2.488) 6.271 3.233 ( 2.886 -4.262 5.252) 7.354 3.286 ( -0.271 -1.681 6.381) 6.604 3.377 ( -4.253 -7.245 -4.677) 9.615 3.407 ( 1.642 -2.747 6.564) 7.303 3.482 ( 0.253 -3.237 1.681) 3.656 3.569 ( -2.703 -2.879 0.773) 4.024 3.604 ( 1.872 -2.909 1.565) 3.796 3.677 ( 1.171 -2.092 -0.190) 2.405 3.730 ( 0.318 2.796 1.442) 3.162 3.751 ( -1.770 1.536 -1.261) 2.661 3.790 ( -0.219 1.910 0.666) 2.035 3.809 ( 1.046 -2.566 -3.027) 4.104 3.861 ( 1.197 -1.771 -2.920) 3.619 3.952 ( -2.385 2.951 -0.887) 3.896 3.977 ( -3.789 1.187 -2.090) 4.487 4.088 ( 4.636 3.241 3.819) 6.825 4.111 ( -2.578 2.183 0.134) 3.381 4.129 ( 6.132 2.018 -7.153) 9.635 4.241 ( -1.551 4.834 2.139) 5.509 4.310 ( -0.072 5.166 0.094) 5.168 4.331 ( -1.221 1.985 1.264) 2.652 4.350 ( -0.199 4.437 -2.656) 5.175 4.384 ( 0.696 1.698 -2.442) 3.054 4.426 ( 1.445 2.401 -5.734) 6.382 4.468 ( -1.738 1.181 -0.502) 2.161 4.507 ( 1.721 2.074 -4.359) 5.125 4.539 ( -1.839 -0.707 2.049) 2.843 4.576 ( 1.912 0.096 -1.745) 2.591 4.777 ( 1.971 -0.561 2.743) 3.423 4.826 ( -0.048 -1.498 -0.107) 1.503 4.870 ( -0.635 -2.703 -2.238) 3.566 4.896 ( -0.401 -1.401 -3.192) 3.509 5.123 ( -1.172 -1.944 0.074) 2.272 5.128 ( -0.118 -2.004 -0.087) 2.009 5.304 ( -0.891 2.228 6.732) 7.147 5.429 ( 1.099 -0.685 -4.380) 4.568 5.629 ( 0.809 0.269 0.353) 0.923 5.634 ( -1.024 0.415 0.198) 1.123 5.743 ( -0.327 1.095 5.058) 5.185 5.833 ( -0.671 0.853 -3.245) 3.421 5.836 ( 1.741 0.108 5.223) 5.507 5.911 ( 1.155 1.739 -1.155) 2.386 5.988 ( -2.490 -0.542 1.797) 3.118 6.042 ( -0.335 2.927 3.653) 4.693 6.063 ( -0.149 1.935 -3.667) 4.149 6.106 ( -0.671 2.709 0.873) 2.925 6.192 ( 2.794 2.847 -1.344) 4.209 6.237 ( -3.184 2.155 -4.324) 5.786 6.265 ( -0.335 -0.850 0.807) 1.219 6.296 ( 2.185 0.259 -1.265) 2.538 6.457 ( -0.974 2.800 0.822) 3.076 6.476 ( 0.716 2.678 -1.804) 3.308 6.541 ( 1.683 3.591 3.650) 5.390 6.601 ( -2.517 3.416 2.413) 4.881 6.662 ( -0.882 4.749 -2.704) 5.535 6.735 ( 2.983 3.769 -5.252) 7.119 6.851 ( 0.748 -2.989 6.540) 7.230 6.869 ( -1.205 -1.294 5.986) 6.242 6.946 ( -1.591 -2.810 -2.703) 4.211 6.989 ( 1.718 -1.456 -4.168) 4.738 7.047 ( 0.982 -0.691 0.875) 1.485 7.079 ( -0.346 -0.850 2.338) 2.512 7.084 ( -2.664 2.393 -2.895) 4.605 7.159 ( 1.764 0.926 -3.862) 4.346 7.629 ( 0.820 -1.895 2.286) 3.081 7.638 ( -0.957 -2.196 2.180) 3.239 7.692 ( -0.750 -2.671 -2.457) 3.706 7.701 ( 0.782 -2.901 -3.086) 4.307 7.811 ( -0.418 -1.245 4.087) 4.293 7.838 ( -0.772 -0.866 1.029) 1.551 7.882 ( -1.555 -2.251 2.354) 3.609 7.903 ( 2.054 -2.405 2.037) 3.762 8.272 ( -0.337 -2.425 1.937) 3.122 8.291 ( -0.646 -1.515 -0.218) 1.661 8.346 ( -1.305 -2.105 0.839) 2.615 8.381 ( 2.933 -4.207 -2.033) 5.517 8.473 ( -2.053 1.163 2.345) 3.327 8.545 ( 0.466 -2.926 1.493) 3.317 8.623 ( 2.169 -0.034 -9.600) 9.842 8.674 ( 0.316 -1.952 -8.999) 9.213 9.256 ( 1.632 -1.717 0.615) 2.447 9.283 ( -2.334 -2.881 -1.141) 3.880 9.311 ( -1.668 -3.081 -0.261) 3.514 9.345 ( 3.006 -5.048 -2.785) 6.502 ======================= Grid point 69 (37/40) ======================= q-point: ( 0.00 0.38 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.025 ( -1.269 3.557 2.524) 4.542 1.055 ( 0.070 4.409 -0.277) 4.418 1.240 ( 5.595 -0.534 7.250) 9.173 1.331 ( -7.876 -2.529 -1.381) 8.386 1.630 ( 2.338 5.875 4.994) 8.057 1.708 ( 1.502 2.417 -1.232) 3.101 1.823 ( -3.715 4.047 2.055) 5.865 1.890 ( 0.794 1.212 0.513) 1.537 1.911 ( -0.791 5.916 6.498) 8.824 1.968 ( -3.850 6.766 4.186) 8.839 2.028 ( -0.872 5.862 1.208) 6.049 2.069 ( 3.881 2.526 -3.655) 5.899 2.092 ( -1.807 2.517 -1.341) 3.376 2.139 ( 3.604 2.970 -2.698) 5.393 2.178 ( -1.494 0.301 5.206) 5.425 2.234 ( 0.918 0.194 0.868) 1.278 2.294 ( 0.148 4.718 0.670) 4.767 2.316 ( -0.767 4.399 0.004) 4.465 2.397 ( 0.395 -2.554 1.319) 2.902 2.398 ( 0.994 -3.292 2.555) 4.284 2.499 ( -1.121 -2.790 1.871) 3.541 2.524 ( 4.256 1.305 2.190) 4.961 2.548 ( -0.403 1.076 -0.869) 1.441 2.609 ( -2.794 0.852 -2.792) 4.041 2.628 ( 0.979 -1.217 1.177) 1.955 2.647 ( -2.385 -2.604 5.081) 6.188 2.686 ( -3.360 -0.685 -2.104) 4.023 2.732 ( 0.496 -0.708 3.725) 3.824 2.763 ( 2.572 -0.218 -2.503) 3.596 2.828 ( -1.928 -1.960 -3.399) 4.372 2.859 ( -1.397 -1.825 3.119) 3.875 2.912 ( 0.697 -2.816 1.116) 3.108 2.947 ( 0.416 -1.913 1.225) 2.309 3.037 ( 2.068 -3.195 -7.082) 8.040 3.083 ( 0.732 -5.256 2.021) 5.679 3.121 ( -1.458 -4.377 -0.786) 4.680 3.196 ( 1.445 -3.114 0.945) 3.561 3.221 ( -1.856 -2.451 -1.488) 3.415 3.300 ( 1.246 -2.839 2.380) 3.909 3.374 ( -2.460 -6.030 -3.687) 7.484 3.456 ( -0.724 1.009 4.035) 4.222 3.486 ( 2.162 0.449 2.119) 3.060 3.578 ( -0.241 -2.015 2.266) 3.042 3.595 ( -0.149 -3.339 -0.459) 3.373 3.724 ( 0.479 -1.189 -1.905) 2.296 3.734 ( -0.736 -1.976 -2.290) 3.112 3.794 ( 1.203 -1.454 -0.596) 1.979 3.806 ( 0.122 -2.184 -2.026) 2.981 3.896 ( -1.976 5.394 5.533) 7.975 3.986 ( 3.276 2.216 2.988) 4.956 4.014 ( 0.848 1.708 -2.235) 2.938 4.064 ( 0.187 0.225 -2.526) 2.543 4.194 ( -4.547 2.585 2.600) 5.841 4.243 ( -1.682 0.746 -1.262) 2.232 4.286 ( 0.928 2.714 1.157) 3.093 4.332 ( 1.497 1.225 -0.835) 2.106 4.365 ( 0.905 0.793 0.811) 1.451 4.391 ( -1.071 0.511 0.523) 1.297 4.416 ( 0.509 0.436 0.089) 0.676 4.422 ( 0.864 -0.945 -1.291) 1.818 4.500 ( -0.493 3.337 -0.727) 3.451 4.534 ( 0.677 2.325 -2.968) 3.831 4.580 ( 0.738 2.046 -0.056) 2.176 4.619 ( -1.379 0.360 -2.452) 2.836 4.760 ( -1.242 0.677 0.975) 1.718 4.799 ( 0.570 0.070 -2.117) 2.193 4.820 ( 0.050 -1.935 1.067) 2.211 4.857 ( 1.216 -2.262 -2.467) 3.561 5.119 ( 0.822 -0.703 1.107) 1.548 5.122 ( 0.672 -0.609 0.828) 1.228 5.336 ( -0.881 1.984 4.845) 5.309 5.401 ( -0.633 -1.412 -0.731) 1.711 5.630 ( -0.515 0.173 -0.196) 0.578 5.633 ( 0.326 0.329 -0.805) 0.929 5.767 ( 0.206 0.118 2.523) 2.534 5.794 ( -2.121 -0.585 0.033) 2.200 5.884 ( -0.156 1.235 0.323) 1.286 5.903 ( 1.399 1.726 -1.001) 2.437 6.026 ( -0.761 1.625 4.740) 5.068 6.073 ( 0.425 0.468 5.700) 5.735 6.127 ( 1.487 2.619 -3.664) 4.742 6.184 ( -2.293 1.156 -3.567) 4.395 6.207 ( 2.481 2.634 0.649) 3.677 6.245 ( -2.038 0.404 -0.734) 2.203 6.270 ( 0.539 0.245 0.737) 0.945 6.305 ( 0.287 -0.829 -2.748) 2.885 6.477 ( 0.334 -0.620 -1.052) 1.266 6.501 ( 0.533 -0.607 -3.234) 3.334 6.622 ( -3.075 3.577 4.625) 6.606 6.655 ( 1.544 1.941 4.674) 5.291 6.713 ( 2.285 1.685 -1.178) 3.074 6.741 ( -1.771 0.274 -0.665) 1.911 6.825 ( -0.701 0.766 3.111) 3.279 6.879 ( -0.449 -0.684 -2.770) 2.888 6.913 ( 1.826 -0.607 0.763) 2.070 6.974 ( -0.842 -3.195 -3.613) 4.896 7.043 ( -1.446 1.674 3.720) 4.328 7.068 ( 0.073 -0.232 3.030) 3.040 7.116 ( 2.646 1.730 -2.760) 4.196 7.161 ( -0.884 0.068 -4.591) 4.676 7.586 ( 0.399 -1.299 1.010) 1.693 7.605 ( -0.646 -1.662 -0.697) 1.915 7.636 ( 1.032 -1.799 -1.189) 2.391 7.663 ( -0.004 -2.556 -3.094) 4.013 7.791 ( -0.388 -0.564 4.181) 4.237 7.802 ( 0.045 -0.991 3.822) 3.949 7.871 ( -0.043 -0.326 1.531) 1.566 7.879 ( -1.390 -0.905 0.979) 1.926 8.228 ( 0.931 -2.437 2.814) 3.837 8.237 ( -1.013 -2.566 1.613) 3.196 8.315 ( 0.951 -1.151 -0.302) 1.523 8.321 ( -1.427 -1.717 -0.964) 2.432 8.486 ( 0.247 0.233 1.817) 1.849 8.511 ( -0.485 -0.961 0.493) 1.184 8.627 ( 0.906 -0.187 -10.383) 10.424 8.637 ( 2.116 -1.169 -9.621) 9.920 9.219 ( -0.290 -1.137 -0.333) 1.220 9.237 ( 0.554 -1.831 -1.899) 2.696 9.256 ( 0.575 -1.715 0.058) 1.810 9.279 ( -0.312 -2.912 -1.995) 3.544 ======================= Grid point 70 (38/40) ======================= q-point: (-0.50 0.38 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.942 ( 3.414 3.591 4.245) 6.525 1.017 ( -5.246 0.177 -2.818) 5.957 1.341 ( 4.366 3.050 4.392) 6.903 1.355 ( -1.865 1.890 3.018) 4.020 1.681 ( -2.786 3.519 4.363) 6.260 1.729 ( -2.807 2.535 0.612) 3.832 1.846 ( 2.180 6.148 5.376) 8.453 1.870 ( -1.816 3.633 6.442) 7.615 1.890 ( 5.230 -0.181 3.379) 6.229 1.927 ( -1.245 2.128 -0.595) 2.536 1.992 ( -2.566 1.879 -2.170) 3.850 2.003 ( 3.272 3.466 -4.910) 6.843 2.107 ( -1.070 3.951 -0.157) 4.096 2.120 ( -1.398 5.641 0.348) 5.822 2.233 ( -0.950 2.276 3.343) 4.155 2.237 ( -3.190 2.239 1.570) 4.202 2.263 ( 2.025 -0.522 -1.353) 2.491 2.327 ( 1.375 2.806 -3.408) 4.624 2.367 ( 0.476 -1.239 4.656) 4.841 2.440 ( -5.027 0.552 -0.424) 5.075 2.488 ( -0.144 -0.454 3.701) 3.732 2.527 ( -0.602 3.616 3.530) 5.089 2.557 ( -1.045 -1.059 -1.665) 2.233 2.581 ( 3.829 0.804 2.512) 4.650 2.609 ( 0.063 0.248 -1.156) 1.184 2.685 ( -1.693 7.411 -5.203) 9.212 2.703 ( 3.846 -4.629 5.957) 8.468 2.729 ( -0.993 -2.416 3.519) 4.383 2.824 ( -1.886 -2.673 -2.742) 4.268 2.845 ( 5.122 -4.934 -0.398) 7.123 2.860 ( -2.758 -5.686 1.944) 6.612 2.896 ( -0.131 -5.282 -3.473) 6.323 2.962 ( -0.346 -0.432 0.305) 0.632 2.988 ( 1.301 -1.625 -2.979) 3.634 3.080 ( -1.784 -5.588 2.123) 6.238 3.123 ( 1.093 -5.349 -0.219) 5.464 3.182 ( -0.322 -0.273 2.131) 2.173 3.242 ( 0.374 -2.747 -2.914) 4.022 3.298 ( -2.181 -0.930 1.975) 3.086 3.341 ( 2.584 -3.712 0.145) 4.525 3.446 ( 0.802 -0.501 5.372) 5.454 3.509 ( -3.773 -3.067 -0.281) 4.870 3.550 ( 1.009 -1.654 0.330) 1.965 3.626 ( 0.565 -3.356 -3.312) 4.748 3.721 ( 0.467 -1.383 0.454) 1.529 3.758 ( 0.104 -1.243 -0.442) 1.323 3.767 ( -0.156 -1.297 -2.419) 2.750 3.810 ( 0.316 -1.862 -3.344) 3.841 3.885 ( -0.029 4.729 5.025) 6.900 3.975 ( 0.141 0.162 -2.727) 2.735 4.047 ( -6.583 4.529 5.001) 9.427 4.137 ( 1.785 1.147 0.922) 2.313 4.138 ( -0.489 1.157 1.492) 1.950 4.165 ( 6.200 1.032 -3.620) 7.253 4.312 ( -1.065 2.587 2.172) 3.542 4.349 ( -0.672 0.859 1.092) 1.543 4.371 ( -0.527 0.877 -0.127) 1.031 4.395 ( 0.719 0.515 1.022) 1.351 4.414 ( -0.069 0.743 -2.796) 2.894 4.433 ( -0.614 0.189 -2.602) 2.680 4.517 ( 0.675 2.648 0.130) 2.736 4.541 ( -0.540 1.132 -0.974) 1.588 4.561 ( -0.454 2.196 -0.801) 2.382 4.586 ( 1.885 0.698 -2.144) 2.939 4.778 ( 1.480 0.616 1.505) 2.198 4.811 ( 0.181 -0.154 0.048) 0.242 4.828 ( -0.662 -1.541 -1.085) 1.998 4.866 ( -0.518 -1.730 -3.195) 3.670 5.093 ( -1.048 -0.961 0.449) 1.491 5.099 ( -0.709 -1.061 0.019) 1.276 5.347 ( -0.574 2.206 5.186) 5.665 5.411 ( 0.666 -1.144 -0.073) 1.326 5.633 ( 0.265 0.085 -0.494) 0.567 5.637 ( 0.187 -0.074 -0.505) 0.544 5.772 ( -0.249 1.712 3.235) 3.669 5.826 ( 1.570 -0.834 -0.731) 1.923 5.854 ( 0.143 1.236 2.114) 2.453 5.914 ( -1.440 -1.337 -2.512) 3.189 6.014 ( -0.664 3.003 5.116) 5.969 6.074 ( -1.805 0.636 5.107) 5.454 6.124 ( -0.520 3.308 -4.545) 5.646 6.157 ( 1.597 2.416 -2.015) 3.528 6.223 ( 0.090 -0.658 0.441) 0.797 6.251 ( 0.494 1.964 1.159) 2.334 6.276 ( 0.103 -0.050 -3.049) 3.051 6.296 ( 0.411 0.001 -1.303) 1.366 6.474 ( -0.082 -0.409 -0.800) 0.902 6.497 ( 0.334 -0.545 -3.037) 3.104 6.609 ( 0.666 3.206 5.190) 6.137 6.677 ( -2.234 3.881 2.677) 5.217 6.704 ( -0.191 -0.959 0.612) 1.153 6.768 ( 0.411 0.291 -1.263) 1.360 6.831 ( 1.731 1.672 1.910) 3.072 6.868 ( -1.059 0.256 1.369) 1.749 6.893 ( -1.647 -1.925 -2.307) 3.426 6.944 ( 2.034 -3.117 -3.502) 5.110 7.048 ( 0.493 0.739 2.483) 2.637 7.070 ( -1.151 -0.150 2.816) 3.046 7.132 ( -0.892 2.192 -2.211) 3.239 7.178 ( 1.446 0.524 -3.568) 3.886 7.586 ( -0.373 -1.641 0.516) 1.760 7.615 ( 0.873 -0.487 0.416) 1.082 7.631 ( -1.168 -3.007 -2.692) 4.202 7.654 ( 1.032 -2.079 -2.473) 3.392 7.795 ( -1.018 -0.431 4.469) 4.604 7.816 ( -0.920 -1.419 2.392) 2.929 7.855 ( -0.423 -0.482 2.383) 2.467 7.870 ( 1.142 -1.107 1.649) 2.291 8.232 ( -0.891 -1.332 3.156) 3.539 8.267 ( -0.650 -1.215 -0.003) 1.378 8.299 ( 0.371 -2.935 0.360) 2.980 8.311 ( 0.924 -2.061 -0.827) 2.405 8.488 ( -0.933 0.338 1.813) 2.067 8.505 ( 0.463 -1.197 0.943) 1.593 8.622 ( 1.601 0.026 -10.091) 10.217 8.643 ( 1.016 -1.199 -10.329) 10.448 9.227 ( 1.183 -1.076 -0.208) 1.613 9.237 ( -1.257 -1.742 -0.677) 2.252 9.260 ( -0.941 -2.014 -1.316) 2.583 9.269 ( 1.638 -2.762 -1.883) 3.723 ======================= Grid point 71 (39/40) ======================= q-point: ( 0.00 -0.50 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.086 ( 1.571 -1.736 1.778) 2.940 1.086 ( 1.571 1.736 1.778) 2.940 1.264 ( -2.595 -3.402 2.262) 4.840 1.264 ( -2.595 3.402 2.262) 4.840 1.725 ( 1.409 -2.432 0.451) 2.847 1.725 ( 1.409 2.432 0.451) 2.847 1.846 ( -3.021 -1.018 1.196) 3.405 1.846 ( -3.021 1.018 1.196) 3.405 2.045 ( 1.805 -2.838 5.406) 6.367 2.045 ( 1.805 2.838 5.406) 6.367 2.080 ( -5.573 -0.791 1.979) 5.966 2.080 ( -5.573 0.791 1.979) 5.966 2.146 ( 5.886 -4.001 0.741) 7.156 2.146 ( 5.886 4.001 0.741) 7.156 2.241 ( -2.201 -6.900 1.208) 7.342 2.241 ( -2.201 6.900 1.208) 7.342 2.290 ( 2.141 -5.159 -1.160) 5.705 2.290 ( 2.141 5.159 -1.160) 5.705 2.427 ( -0.468 -4.189 0.119) 4.217 2.427 ( -0.468 4.189 0.119) 4.217 2.442 ( 1.990 -2.909 1.303) 3.757 2.442 ( 1.990 2.909 1.303) 3.757 2.577 ( -1.115 -1.013 4.495) 4.741 2.577 ( -1.115 1.013 4.495) 4.741 2.643 ( -3.558 -1.236 -0.779) 3.846 2.643 ( -3.558 1.236 -0.779) 3.846 2.721 ( -0.356 -1.955 -2.633) 3.299 2.721 ( -0.356 1.955 -2.633) 3.299 2.805 ( 1.935 -1.338 -0.260) 2.367 2.805 ( 1.935 1.338 -0.260) 2.367 2.840 ( 0.075 -2.862 -2.412) 3.743 2.840 ( 0.075 2.862 -2.412) 3.743 2.957 ( -1.561 -3.455 1.947) 4.262 2.957 ( -1.561 3.455 1.947) 4.262 3.055 ( 2.372 -2.042 -2.701) 4.134 3.055 ( 2.372 2.042 -2.701) 4.134 3.196 ( 0.455 -2.069 0.695) 2.230 3.196 ( 0.455 2.069 0.695) 2.230 3.279 ( -1.999 -2.744 -2.159) 4.023 3.279 ( -1.999 2.744 -2.159) 4.023 3.495 ( 2.092 -1.930 3.189) 4.274 3.495 ( 2.092 1.930 3.189) 4.274 3.545 ( -1.040 -0.812 -1.070) 1.698 3.545 ( -1.040 0.812 -1.070) 1.698 3.711 ( -0.385 -0.291 0.012) 0.483 3.711 ( -0.385 0.292 0.012) 0.483 3.780 ( 0.458 -0.291 -1.498) 1.593 3.780 ( 0.458 0.291 -1.498) 1.593 3.978 ( -0.611 -2.635 2.300) 3.550 3.978 ( -0.611 2.635 2.300) 3.550 4.052 ( 1.611 -1.510 0.282) 2.226 4.052 ( 1.611 1.510 0.282) 2.226 4.233 ( -2.511 -1.505 0.769) 3.026 4.233 ( -2.511 1.505 0.769) 3.026 4.328 ( 0.666 -1.513 0.383) 1.697 4.328 ( 0.666 1.513 0.383) 1.697 4.382 ( 0.855 -0.947 1.250) 1.786 4.382 ( 0.855 0.947 1.250) 1.787 4.419 ( -0.518 -0.273 -0.904) 1.077 4.419 ( -0.518 0.273 -0.904) 1.077 4.546 ( 0.135 -1.260 -0.329) 1.309 4.546 ( 0.135 1.260 -0.329) 1.309 4.612 ( -0.296 -1.143 -2.448) 2.718 4.612 ( -0.296 1.143 -2.448) 2.718 4.785 ( -0.648 -1.720 1.005) 2.095 4.785 ( -0.648 1.720 1.005) 2.095 4.816 ( 0.997 -1.686 -1.939) 2.756 4.816 ( 0.997 1.686 -1.939) 2.756 5.115 ( 0.821 -0.141 1.172) 1.438 5.115 ( 0.821 0.141 1.172) 1.438 5.371 ( -0.886 -1.702 2.463) 3.123 5.371 ( -0.886 1.702 2.463) 3.123 5.635 ( -0.095 -0.169 -0.790) 0.813 5.635 ( -0.095 0.169 -0.790) 0.813 5.777 ( -0.539 -0.901 0.188) 1.067 5.777 ( -0.539 0.901 0.188) 1.067 5.909 ( 0.454 -0.859 0.816) 1.269 5.909 ( 0.454 0.859 0.816) 1.269 6.057 ( -0.460 -1.464 5.627) 5.832 6.057 ( -0.460 1.464 5.627) 5.832 6.177 ( 0.117 -1.822 -3.513) 3.959 6.177 ( 0.117 1.822 -3.513) 3.959 6.250 ( 0.270 -0.860 -0.601) 1.083 6.250 ( 0.270 0.860 -0.601) 1.083 6.279 ( -0.195 -1.643 -0.656) 1.780 6.279 ( -0.195 1.643 -0.656) 1.780 6.477 ( 0.539 -1.008 -2.344) 2.608 6.477 ( 0.539 1.008 -2.344) 2.608 6.657 ( -1.607 -0.988 5.626) 5.934 6.657 ( -1.607 0.988 5.626) 5.934 6.744 ( 1.449 -2.052 -2.800) 3.762 6.744 ( 1.449 2.052 -2.800) 3.762 6.852 ( -0.639 -1.829 0.745) 2.075 6.852 ( -0.639 1.829 0.745) 2.075 6.926 ( 0.780 -1.328 -1.895) 2.442 6.926 ( 0.780 1.328 -1.895) 2.442 7.064 ( -0.625 -0.396 4.216) 4.280 7.064 ( -0.625 0.396 4.216) 4.280 7.147 ( 0.047 -1.446 -3.011) 3.340 7.147 ( 0.047 1.446 -3.011) 3.340 7.580 ( 0.755 -0.713 -0.220) 1.062 7.580 ( 0.755 0.713 -0.220) 1.062 7.628 ( -0.168 -0.900 -2.640) 2.794 7.628 ( -0.168 0.900 -2.640) 2.794 7.789 ( -0.079 -0.289 4.406) 4.416 7.789 ( -0.079 0.289 4.406) 4.416 7.870 ( -0.754 -0.181 1.058) 1.312 7.870 ( -0.754 0.181 1.058) 1.312 8.206 ( -0.369 -0.349 2.919) 2.963 8.206 ( -0.369 0.349 2.919) 2.963 8.304 ( 0.046 -0.098 -1.013) 1.019 8.304 ( 0.046 0.098 -1.013) 1.019 8.495 ( -0.151 -0.697 0.886) 1.137 8.495 ( -0.151 0.697 0.886) 1.137 8.626 ( 1.562 -0.124 -10.352) 10.470 8.626 ( 1.562 0.124 -10.352) 10.470 9.213 ( 0.113 -0.511 -0.974) 1.105 9.213 ( 0.113 0.511 -0.974) 1.105 9.246 ( 0.184 -0.586 -1.274) 1.415 9.246 ( 0.184 0.586 -1.274) 1.415 ======================= Grid point 73 (40/40) ======================= q-point: (-0.50 -0.50 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.001 ( -0.921 -2.068 0.569) 2.335 1.001 ( -0.921 2.068 0.569) 2.335 1.375 ( 0.947 -0.323 3.776) 3.907 1.375 ( 0.947 0.323 3.776) 3.907 1.720 ( -2.399 -1.712 0.872) 3.073 1.720 ( -2.399 1.712 0.872) 3.074 1.860 ( 5.035 -1.090 5.136) 7.275 1.860 ( 5.035 1.090 5.136) 7.275 1.978 ( -2.913 -1.940 -2.633) 4.380 1.978 ( -2.913 1.940 -2.633) 4.380 2.067 ( -0.440 -7.925 2.218) 8.241 2.067 ( -0.440 7.925 2.218) 8.241 2.134 ( -0.753 -4.794 0.472) 4.875 2.134 ( -0.753 4.794 0.472) 4.875 2.231 ( -1.515 -6.248 5.692) 8.586 2.231 ( -1.515 6.248 5.692) 8.586 2.325 ( 0.956 -5.375 -3.159) 6.307 2.325 ( 0.956 5.375 -3.159) 6.307 2.388 ( -1.955 -4.377 2.793) 5.548 2.388 ( -1.955 4.377 2.793) 5.548 2.504 ( -1.270 -2.470 -3.683) 4.612 2.504 ( -1.270 2.470 -3.683) 4.612 2.609 ( -0.485 -2.428 8.415) 8.772 2.609 ( -0.485 2.428 8.415) 8.772 2.643 ( 4.585 -1.424 -0.897) 4.885 2.643 ( 4.585 1.424 -0.897) 4.885 2.732 ( -2.531 -3.133 -0.017) 4.028 2.732 ( -2.531 3.133 -0.017) 4.028 2.774 ( 3.898 -1.225 -1.471) 4.343 2.774 ( 3.898 1.225 -1.471) 4.343 2.832 ( -2.053 -4.142 -4.908) 6.742 2.832 ( -2.053 4.142 -4.908) 6.742 2.971 ( 1.919 -1.501 0.972) 2.623 2.971 ( 1.919 1.501 0.972) 2.623 3.030 ( -2.257 -2.614 -1.765) 3.878 3.030 ( -2.257 2.614 -1.765) 3.878 3.204 ( -0.460 -1.965 0.263) 2.035 3.204 ( -0.460 1.965 0.263) 2.035 3.294 ( 2.316 -0.870 0.645) 2.557 3.294 ( 2.316 0.870 0.645) 2.557 3.459 ( -2.331 -1.900 1.039) 3.181 3.459 ( -2.331 1.900 1.039) 3.181 3.562 ( 0.678 -2.628 -1.406) 3.057 3.562 ( 0.678 2.628 -1.406) 3.057 3.718 ( 0.266 -1.259 0.890) 1.565 3.718 ( 0.266 1.259 0.890) 1.565 3.777 ( 0.057 -1.320 -2.312) 2.663 3.777 ( 0.057 1.321 -2.312) 2.663 3.956 ( -0.071 -2.306 1.830) 2.945 3.956 ( -0.071 2.306 1.830) 2.945 4.118 ( -5.854 -2.467 3.007) 7.029 4.118 ( -5.854 2.467 3.007) 7.029 4.165 ( 6.050 -0.827 -1.209) 6.225 4.165 ( 6.050 0.827 -1.209) 6.225 4.351 ( -1.294 -1.596 0.752) 2.188 4.351 ( -1.294 1.597 0.752) 2.188 4.378 ( 0.220 -1.408 2.029) 2.479 4.378 ( 0.220 1.408 2.029) 2.479 4.431 ( 0.308 -0.638 -2.101) 2.218 4.431 ( 0.308 0.638 -2.101) 2.218 4.549 ( -0.228 -0.558 0.054) 0.605 4.549 ( -0.228 0.558 0.054) 0.605 4.590 ( 0.967 -0.640 -2.176) 2.465 4.590 ( 0.967 0.640 -2.176) 2.465 4.796 ( 0.439 -1.126 1.249) 1.738 4.796 ( 0.439 1.126 1.249) 1.738 4.833 ( -0.348 -1.495 -2.376) 2.829 4.833 ( -0.348 1.495 -2.376) 2.829 5.086 ( -1.002 -0.185 0.361) 1.081 5.086 ( -1.002 0.185 0.361) 1.081 5.385 ( 0.007 -1.661 3.175) 3.583 5.385 ( 0.007 1.661 3.175) 3.583 5.634 ( 0.322 -0.121 -0.889) 0.953 5.634 ( 0.322 0.121 -0.889) 0.953 5.803 ( 0.782 -1.485 0.878) 1.894 5.803 ( 0.782 1.485 0.878) 1.894 5.883 ( -0.976 -1.686 0.173) 1.956 5.883 ( -0.976 1.686 0.173) 1.956 6.065 ( -1.141 -1.719 5.632) 5.998 6.065 ( -1.141 1.719 5.632) 5.998 6.168 ( 0.806 -1.469 -2.820) 3.280 6.168 ( 0.806 1.469 -2.820) 3.280 6.240 ( 0.154 -2.626 -1.923) 3.259 6.240 ( 0.154 2.626 -1.923) 3.259 6.290 ( 0.217 -1.207 -0.006) 1.227 6.290 ( 0.217 1.207 -0.006) 1.227 6.475 ( 0.100 -0.952 -2.254) 2.449 6.475 ( 0.100 0.952 -2.254) 2.449 6.657 ( 0.033 -2.312 5.555) 6.017 6.657 ( 0.033 2.312 5.555) 6.017 6.752 ( -0.843 -2.649 -2.398) 3.671 6.752 ( -0.843 2.649 -2.398) 3.671 6.860 ( 1.402 -1.184 0.338) 1.866 6.860 ( 1.402 1.184 0.338) 1.866 6.892 ( -0.969 -1.658 -2.139) 2.875 6.892 ( -0.969 1.658 -2.140) 2.875 7.064 ( -0.393 -0.630 3.263) 3.346 7.064 ( -0.393 0.630 3.263) 3.346 7.167 ( 0.555 -1.466 -1.655) 2.280 7.167 ( 0.555 1.466 -1.655) 2.280 7.583 ( -0.678 -1.331 -1.278) 1.966 7.583 ( -0.678 1.331 -1.278) 1.966 7.624 ( 0.914 -1.000 -1.818) 2.267 7.624 ( 0.914 1.000 -1.818) 2.267 7.795 ( -1.246 -0.577 3.945) 4.178 7.795 ( -1.246 0.577 3.946) 4.178 7.856 ( 0.519 -0.428 1.756) 1.881 7.856 ( 0.519 0.428 1.756) 1.881 8.232 ( -0.503 -1.399 3.105) 3.442 8.232 ( -0.503 1.399 3.105) 3.442 8.284 ( 0.334 -0.755 -1.447) 1.666 8.284 ( 0.334 0.755 -1.447) 1.666 8.492 ( -0.109 -0.318 0.964) 1.021 8.492 ( -0.109 0.318 0.964) 1.021 8.627 ( 1.341 -0.517 -10.454) 10.552 8.627 ( 1.341 0.517 -10.454) 10.552 9.218 ( 0.114 -0.198 -0.610) 0.652 9.218 ( 0.114 0.198 -0.610) 0.652 9.241 ( 0.211 -0.179 -1.606) 1.629 9.241 ( 0.211 0.179 -1.606) 1.629 =================== 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 3/13440 10.0 1.854 13.545 6.774 0.000 -0.642 0.000 3/13440 20.0 1.181 6.232 4.613 0.000 -0.201 0.000 3/13440 30.0 0.880 3.852 3.230 0.000 -0.124 0.000 3/13440 40.0 0.713 2.753 2.462 0.000 -0.096 0.000 3/13440 50.0 0.597 2.131 1.977 0.000 -0.080 0.000 3/13440 60.0 0.512 1.734 1.649 0.000 -0.069 0.000 3/13440 70.0 0.448 1.461 1.414 0.000 -0.062 0.000 3/13440 80.0 0.397 1.262 1.240 0.000 -0.056 0.000 3/13440 90.0 0.357 1.112 1.106 0.000 -0.051 0.000 3/13440 100.0 0.325 0.994 1.000 0.000 -0.047 0.000 3/13440 110.0 0.298 0.899 0.914 0.000 -0.044 0.000 3/13440 120.0 0.275 0.822 0.842 0.000 -0.041 0.000 3/13440 130.0 0.256 0.757 0.782 0.000 -0.038 0.000 3/13440 140.0 0.239 0.701 0.729 0.000 -0.036 0.000 3/13440 150.0 0.225 0.654 0.684 0.000 -0.034 0.000 3/13440 160.0 0.212 0.612 0.644 0.000 -0.033 0.000 3/13440 170.0 0.200 0.576 0.609 0.000 -0.031 0.000 3/13440 180.0 0.190 0.544 0.577 0.000 -0.030 0.000 3/13440 190.0 0.181 0.515 0.549 0.000 -0.028 0.000 3/13440 200.0 0.172 0.489 0.523 0.000 -0.027 0.000 3/13440 210.0 0.164 0.466 0.499 0.000 -0.026 0.000 3/13440 220.0 0.157 0.445 0.478 0.000 -0.025 0.000 3/13440 230.0 0.151 0.426 0.458 0.000 -0.024 0.000 3/13440 240.0 0.145 0.408 0.440 0.000 -0.023 0.000 3/13440 250.0 0.140 0.392 0.424 0.000 -0.022 0.000 3/13440 260.0 0.134 0.377 0.408 0.000 -0.021 0.000 3/13440 270.0 0.130 0.363 0.394 0.000 -0.021 0.000 3/13440 280.0 0.125 0.350 0.380 0.000 -0.020 0.000 3/13440 290.0 0.121 0.338 0.368 0.000 -0.019 0.000 3/13440 300.0 0.117 0.327 0.356 0.000 -0.019 0.000 3/13440 310.0 0.114 0.316 0.345 0.000 -0.018 0.000 3/13440 320.0 0.110 0.306 0.334 0.000 -0.018 0.000 3/13440 330.0 0.107 0.297 0.325 0.000 -0.017 0.000 3/13440 340.0 0.104 0.288 0.315 0.000 -0.017 0.000 3/13440 350.0 0.101 0.280 0.307 0.000 -0.016 0.000 3/13440 360.0 0.098 0.272 0.299 0.000 -0.016 0.000 3/13440 370.0 0.096 0.265 0.291 0.000 -0.015 0.000 3/13440 380.0 0.093 0.258 0.283 0.000 -0.015 0.000 3/13440 390.0 0.091 0.252 0.276 0.000 -0.015 0.000 3/13440 400.0 0.089 0.245 0.270 0.000 -0.014 0.000 3/13440 410.0 0.087 0.239 0.263 0.000 -0.014 0.000 3/13440 420.0 0.085 0.234 0.257 0.000 -0.014 0.000 3/13440 430.0 0.083 0.228 0.251 0.000 -0.013 0.000 3/13440 440.0 0.081 0.223 0.246 0.000 -0.013 0.000 3/13440 450.0 0.079 0.218 0.240 0.000 -0.013 0.000 3/13440 460.0 0.077 0.213 0.235 0.000 -0.013 0.000 3/13440 470.0 0.076 0.209 0.230 0.000 -0.012 0.000 3/13440 480.0 0.074 0.205 0.226 0.000 -0.012 0.000 3/13440 490.0 0.073 0.200 0.221 0.000 -0.012 0.000 3/13440 500.0 0.071 0.196 0.217 0.000 -0.012 0.000 3/13440 510.0 0.070 0.193 0.213 0.000 -0.011 0.000 3/13440 520.0 0.069 0.189 0.209 0.000 -0.011 0.000 3/13440 530.0 0.067 0.185 0.205 0.000 -0.011 0.000 3/13440 540.0 0.066 0.182 0.201 0.000 -0.011 0.000 3/13440 550.0 0.065 0.179 0.197 0.000 -0.011 0.000 3/13440 560.0 0.064 0.175 0.194 0.000 -0.010 0.000 3/13440 570.0 0.063 0.172 0.191 0.000 -0.010 0.000 3/13440 580.0 0.062 0.169 0.187 0.000 -0.010 0.000 3/13440 590.0 0.061 0.167 0.184 0.000 -0.010 0.000 3/13440 600.0 0.060 0.164 0.181 0.000 -0.010 0.000 3/13440 610.0 0.059 0.161 0.178 0.000 -0.010 0.000 3/13440 620.0 0.058 0.159 0.175 0.000 -0.009 0.000 3/13440 630.0 0.057 0.156 0.173 0.000 -0.009 0.000 3/13440 640.0 0.056 0.154 0.170 0.000 -0.009 0.000 3/13440 650.0 0.055 0.151 0.167 0.000 -0.009 0.000 3/13440 660.0 0.054 0.149 0.165 0.000 -0.009 0.000 3/13440 670.0 0.054 0.147 0.163 0.000 -0.009 0.000 3/13440 680.0 0.053 0.145 0.160 0.000 -0.009 0.000 3/13440 690.0 0.052 0.142 0.158 0.000 -0.009 0.000 3/13440 700.0 0.051 0.140 0.156 0.000 -0.008 0.000 3/13440 710.0 0.051 0.138 0.154 0.000 -0.008 0.000 3/13440 720.0 0.050 0.137 0.151 0.000 -0.008 0.000 3/13440 730.0 0.049 0.135 0.149 0.000 -0.008 0.000 3/13440 740.0 0.049 0.133 0.147 0.000 -0.008 0.000 3/13440 750.0 0.048 0.131 0.145 0.000 -0.008 0.000 3/13440 760.0 0.047 0.129 0.144 0.000 -0.008 0.000 3/13440 770.0 0.047 0.128 0.142 0.000 -0.008 0.000 3/13440 780.0 0.046 0.126 0.140 0.000 -0.008 0.000 3/13440 790.0 0.045 0.125 0.138 0.000 -0.007 0.000 3/13440 800.0 0.045 0.123 0.136 0.000 -0.007 0.000 3/13440 810.0 0.044 0.121 0.135 0.000 -0.007 0.000 3/13440 820.0 0.044 0.120 0.133 0.000 -0.007 0.000 3/13440 830.0 0.043 0.119 0.132 0.000 -0.007 0.000 3/13440 840.0 0.043 0.117 0.130 0.000 -0.007 0.000 3/13440 850.0 0.042 0.116 0.128 0.000 -0.007 0.000 3/13440 860.0 0.042 0.114 0.127 0.000 -0.007 0.000 3/13440 870.0 0.041 0.113 0.126 0.000 -0.007 0.000 3/13440 880.0 0.041 0.112 0.124 0.000 -0.007 0.000 3/13440 890.0 0.040 0.111 0.123 0.000 -0.007 0.000 3/13440 900.0 0.040 0.109 0.121 0.000 -0.007 0.000 3/13440 910.0 0.040 0.108 0.120 0.000 -0.006 0.000 3/13440 920.0 0.039 0.107 0.119 0.000 -0.006 0.000 3/13440 930.0 0.039 0.106 0.118 0.000 -0.006 0.000 3/13440 940.0 0.038 0.105 0.116 0.000 -0.006 0.000 3/13440 950.0 0.038 0.104 0.115 0.000 -0.006 0.000 3/13440 960.0 0.038 0.103 0.114 0.000 -0.006 0.000 3/13440 970.0 0.037 0.101 0.113 0.000 -0.006 0.000 3/13440 980.0 0.037 0.100 0.112 0.000 -0.006 0.000 3/13440 990.0 0.036 0.099 0.110 0.000 -0.006 0.000 3/13440 1000.0 0.036 0.098 0.109 0.000 -0.006 0.000 3/13440 Thermal conductivity related properties were written into "kappa-m287.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 12:31:20]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|